For BMRB entry 17577: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 177.991 -2.191 RESID 4 (P): CA 64.300 64.300 65.132 -0.832 RESID 4 (P): CB 33.000 33.000 31.643 1.357 RESID 5 (D): N 119.400 119.400 117.528 1.872 RESID 5 (D): HA 4.510 4.510 4.270 0.240 RESID 5 (D): C 177.100 177.100 178.016 -0.916 RESID 5 (D): CA 54.800 54.800 57.527 -2.727 RESID 5 (D): CB 42.400 42.400 39.995 2.405 RESID 5 (D): H 8.090 8.090 8.586 -0.496 RESID 6 (R): N 124.800 124.800 120.275 4.525 RESID 6 (R): C 177.300 177.300 178.206 -0.906 RESID 6 (R): CA 59.000 59.000 58.995 0.005 RESID 6 (R): CB 30.500 30.500 29.904 0.596 RESID 6 (R): H 8.590 8.590 8.227 0.363 RESID 7 (S): N 113.800 113.800 113.952 -0.152 RESID 7 (S): CA 62.400 62.400 61.339 1.062 RESID 7 (S): CB 63.800 63.800 62.310 1.490 RESID 7 (S): H 8.240 8.240 7.848 0.392 RESID 8 (E): N 120.200 120.200 120.743 -0.543 RESID 8 (E): HA 4.330 4.330 4.041 0.289 RESID 8 (E): C 177.100 177.100 178.550 -1.450 RESID 8 (E): CA 58.700 58.700 58.433 0.267 RESID 8 (E): CB 30.900 30.900 29.750 1.150 RESID 8 (E): H 8.030 8.030 7.423 0.607 RESID 9 (I): N 112.800 112.800 118.270 -5.470 RESID 9 (I): HA 4.350 4.350 3.665 0.685 RESID 9 (I): C 175.000 175.000 175.221 -0.221 RESID 9 (I): CA 63.400 63.400 60.874 2.526 RESID 9 (I): CB 40.000 40.000 37.266 2.734 RESID 9 (I): H 7.530 7.530 7.415 0.115 RESID 10 (A): N 120.400 120.400 121.917 -1.517 RESID 10 (A): HA 4.070 4.070 4.622 -0.552 RESID 10 (A): C 177.500 177.500 177.410 0.090 RESID 10 (A): CA 54.000 54.000 54.046 -0.046 RESID 10 (A): CB 20.400 20.400 19.049 1.351 RESID 10 (A): H 7.410 7.410 8.189 -0.779 RESID 11 (G): N 108.300 108.300 110.718 -2.418 RESID 11 (G): C 173.700 173.700 173.655 0.045 RESID 11 (G): CA 45.300 45.300 44.958 0.342 RESID 11 (G): H 8.780 8.780 8.679 0.101 RESID 12 (K): N 122.300 122.300 121.047 1.253 RESID 12 (K): HA 4.830 4.830 5.081 -0.251 RESID 12 (K): C 175.900 175.900 174.300 1.600 RESID 12 (K): CA 58.300 58.300 56.327 1.973 RESID 12 (K): CB 35.000 35.000 34.750 0.250 RESID 12 (K): H 8.740 8.740 7.739 1.001 RESID 13 (W): N 126.000 126.000 126.519 -0.519 RESID 13 (W): HA 4.630 4.630 5.054 -0.424 RESID 13 (W): C 173.300 173.300 174.699 -1.399 RESID 13 (W): CA 57.700 57.700 56.433 1.267 RESID 13 (W): CB 35.400 35.400 32.121 3.279 RESID 13 (W): H 9.440 9.440 9.712 -0.272 RESID 14 (Y): N 118.300 118.300 122.433 -4.133 RESID 14 (Y): HA 5.050 5.050 5.120 -0.070 RESID 14 (Y): C 175.400 175.400 175.096 0.304 RESID 14 (Y): CA 58.800 58.800 56.549 2.251 RESID 14 (Y): CB 41.500 41.500 40.627 0.873 RESID 14 (Y): H 9.370 9.370 9.102 0.268 RESID 15 (V): N 124.200 124.200 123.036 1.164 RESID 15 (V): HA 4.040 4.040 3.593 0.447 RESID 15 (V): C 175.500 175.500 175.198 0.302 RESID 15 (V): CA 62.700 62.700 61.576 1.124 RESID 15 (V): CB 32.400 32.400 32.536 -0.136 RESID 15 (V): H 9.000 9.000 8.473 0.527 RESID 16 (V): N 114.600 114.600 121.560 -6.960 RESID 16 (V): HA 4.650 4.650 4.554 0.096 RESID 16 (V): C 175.900 175.900 173.904 1.996 RESID 16 (V): CA 62.200 62.200 60.599 1.601 RESID 16 (V): CB 33.600 33.600 33.224 0.376 RESID 16 (V): H 8.420 8.420 8.980 -0.560 RESID 17 (A): N 122.900 122.900 121.209 1.691 RESID 17 (A): HA 5.270 5.270 5.079 0.191 RESID 17 (A): C 174.200 174.200 174.878 -0.678 RESID 17 (A): CA 53.100 53.100 52.299 0.801 RESID 17 (A): CB 24.100 24.100 21.278 2.822 RESID 17 (A): H 7.590 7.590 7.323 0.267 RESID 18 (L): N 118.000 118.000 118.413 -0.413 RESID 18 (L): HA 5.440 5.440 5.838 -0.398 RESID 18 (L): C 176.100 176.100 175.277 0.823 RESID 18 (L): CA 54.000 54.000 52.080 1.920 RESID 18 (L): CB 49.800 49.800 45.594 4.206 RESID 18 (L): H 8.570 8.570 8.189 0.381 RESID 19 (A): N 120.300 120.300 119.974 0.326 RESID 19 (A): HA 5.430 5.430 5.598 -0.168 RESID 19 (A): C 174.400 174.400 176.110 -1.710 RESID 19 (A): CA 52.700 52.700 51.322 1.378 RESID 19 (A): CB 23.100 23.100 22.475 0.625 RESID 19 (A): H 8.360 8.360 8.901 -0.541 RESID 20 (S): N 114.200 114.200 116.812 -2.612 RESID 20 (S): HA 3.890 3.890 4.858 -0.968 RESID 20 (S): C 170.700 170.700 172.339 -1.639 RESID 20 (S): CA 57.200 57.200 57.662 -0.462 RESID 20 (S): CB 64.200 64.200 64.518 -0.318 RESID 20 (S): H 7.450 7.450 8.945 -1.495 RESID 21 (N): N 117.500 117.500 116.985 0.515 RESID 21 (N): HA 5.220 5.220 4.712 0.508 RESID 21 (N): C 176.500 176.500 174.847 1.653 RESID 21 (N): CA 52.500 52.500 52.962 -0.462 RESID 21 (N): CB 40.300 40.300 40.484 -0.184 RESID 21 (N): H 7.980 7.980 8.577 -0.597 RESID 22 (T): N 112.100 112.100 117.939 -5.839 RESID 22 (T): HA 4.420 4.420 3.787 0.633 RESID 22 (T): C 174.800 174.800 174.711 0.089 RESID 22 (T): CA 63.200 63.200 62.022 1.178 RESID 22 (T): CB 71.800 71.800 68.570 3.230 RESID 22 (T): H 8.140 8.140 7.701 0.439 RESID 23 (E): N 122.700 122.700 129.547 -6.847 RESID 23 (E): HA 4.750 4.750 3.811 0.939 RESID 23 (E): C 178.800 178.800 178.272 0.528 RESID 23 (E): CA 61.300 61.300 59.540 1.760 RESID 23 (E): CB 30.300 30.300 29.032 1.268 RESID 23 (E): H 8.980 8.980 8.440 0.540 RESID 24 (F): N 118.200 118.200 117.906 0.294 RESID 24 (F): HA 3.980 3.980 4.137 -0.157 RESID 24 (F): C 175.900 175.900 177.948 -2.048 RESID 24 (F): CA 62.900 62.900 60.437 2.463 RESID 24 (F): CB 40.700 40.700 37.032 3.668 RESID 24 (F): H 8.610 8.610 6.639 1.971 RESID 25 (F): N 119.000 119.000 116.574 2.426 RESID 25 (F): HA 3.840 3.840 4.489 -0.649 RESID 25 (F): C 176.500 176.500 177.897 -1.397 RESID 25 (F): CA 62.800 62.800 57.778 5.022 RESID 25 (F): CB 40.400 40.400 37.906 2.494 RESID 25 (F): H 7.730 7.730 7.030 0.700 RESID 26 (L): N 115.900 115.900 122.003 -6.103 RESID 26 (L): HA 3.730 3.730 4.041 -0.311 RESID 26 (L): C 179.200 179.200 178.413 0.787 RESID 26 (L): CA 58.700 58.700 57.890 0.810 RESID 26 (L): CB 42.000 42.000 41.734 0.266 RESID 26 (L): H 8.380 8.380 8.889 -0.509 RESID 27 (R): N 116.900 116.900 119.012 -2.112 RESID 27 (R): HA 4.110 4.110 3.991 0.119 RESID 27 (R): C 178.400 178.400 177.835 0.565 RESID 27 (R): CA 59.200 59.200 59.109 0.090 RESID 27 (R): CB 32.100 32.100 30.143 1.957 RESID 27 (R): H 7.720 7.720 8.474 -0.754 RESID 28 (E): N 116.000 116.000 117.551 -1.551 RESID 28 (E): HA 4.360 4.360 4.313 0.047 RESID 28 (E): C 178.200 178.200 178.967 -0.767 RESID 28 (E): CA 56.700 56.700 58.666 -1.966 RESID 28 (E): CB 30.900 30.900 30.142 0.758 RESID 28 (E): H 7.660 7.660 7.658 0.002 RESID 29 (K): N 120.700 120.700 120.400 0.300 RESID 29 (K): HA 4.140 4.140 4.098 0.042 RESID 29 (K): C 177.900 177.900 178.681 -0.781 RESID 29 (K): CA 59.900 59.900 59.390 0.510 RESID 29 (K): CB 31.400 31.400 32.271 -0.871 RESID 29 (K): H 7.910 7.910 8.679 -0.769 RESID 30 (D): N 118.800 118.800 116.848 1.952 RESID 30 (D): HA 4.390 4.390 4.528 -0.138 RESID 30 (D): C 177.000 177.000 177.436 -0.436 RESID 30 (D): CA 57.200 57.200 56.238 0.962 RESID 30 (D): CB 40.600 40.600 40.613 -0.013 RESID 30 (D): H 8.390 8.390 7.882 0.508 RESID 31 (K): N 118.000 118.000 116.561 1.439 RESID 31 (K): HA 4.390 4.390 4.420 -0.030 RESID 31 (K): C 177.200 177.200 176.764 0.436 RESID 31 (K): CA 57.000 57.000 56.695 0.305 RESID 31 (K): CB 34.200 34.200 33.190 1.010 RESID 31 (K): H 8.110 8.110 8.244 -0.134 RESID 32 (M): N 120.300 120.300 117.700 2.600 RESID 32 (M): HA 4.520 4.520 4.607 -0.087 RESID 32 (M): C 176.200 176.200 175.525 0.675 RESID 32 (M): CA 58.000 58.000 56.253 1.747 RESID 32 (M): CB 33.500 33.500 33.597 -0.097 RESID 32 (M): H 7.240 7.240 7.341 -0.101 RESID 33 (K): N 120.200 120.200 117.229 2.971 RESID 33 (K): HA 4.700 4.700 4.548 0.152 RESID 33 (K): C 173.000 173.000 176.253 -3.253 RESID 33 (K): CA 56.100 56.100 54.048 2.052 RESID 33 (K): CB 39.100 39.100 34.369 4.731 RESID 33 (K): H 8.560 8.560 8.138 0.422 RESID 34 (M): N 118.300 118.300 120.536 -2.236 RESID 34 (M): HA 4.080 4.080 4.209 -0.129 RESID 34 (M): C 173.800 173.800 174.962 -1.162 RESID 34 (M): CA 59.500 59.500 56.863 2.637 RESID 34 (M): CB 35.700 35.700 33.375 2.325 RESID 34 (M): H 8.370 8.370 8.474 -0.104 RESID 35 (A): N 126.000 126.000 126.643 -0.643 RESID 35 (A): HA 5.260 5.260 4.699 0.561 RESID 35 (A): C 176.100 176.100 175.841 0.259 RESID 35 (A): CA 50.600 50.600 50.375 0.225 RESID 35 (A): CB 23.800 23.800 22.291 1.509 RESID 35 (A): H 7.360 7.360 8.241 -0.881 RESID 36 (M): N 117.100 117.100 114.914 2.186 RESID 36 (M): HA 5.280 5.280 5.678 -0.398 RESID 36 (M): C 172.600 172.600 174.693 -2.093 RESID 36 (M): CA 56.100 56.100 52.427 3.673 RESID 36 (M): CB 39.600 39.600 36.403 3.197 RESID 36 (M): H 8.920 8.920 9.001 -0.081 RESID 37 (A): N 121.700 121.700 120.327 1.373 RESID 37 (A): HA 5.430 5.430 4.779 0.651 RESID 37 (A): C 175.400 175.400 174.768 0.632 RESID 37 (A): CA 51.200 51.200 51.870 -0.670 RESID 37 (A): CB 24.400 24.400 22.780 1.620 RESID 37 (A): H 8.980 8.980 9.038 -0.058 RESID 38 (R): N 120.400 120.400 120.735 -0.335 RESID 38 (R): HA 5.150 5.150 4.918 0.232 RESID 38 (R): C 174.900 174.900 173.905 0.995 RESID 38 (R): CA 55.200 55.200 55.246 -0.046 RESID 38 (R): CB 34.600 34.600 33.846 0.753 RESID 38 (R): H 9.180 9.180 8.010 1.170 RESID 39 (I): N 126.000 126.000 125.356 0.644 RESID 39 (I): HA 4.920 4.920 4.717 0.203 RESID 39 (I): C 175.100 175.100 174.374 0.726 RESID 39 (I): CA 60.200 60.200 59.025 1.175 RESID 39 (I): CB 41.400 41.400 41.106 0.294 RESID 39 (I): H 8.930 8.930 8.563 0.367 RESID 40 (S): N 121.700 121.700 121.909 -0.209 RESID 40 (S): HA 4.630 4.630 4.869 -0.239 RESID 40 (S): CA 57.900 57.900 56.583 1.317 RESID 40 (S): CB 66.300 66.300 65.968 0.332 RESID 40 (S): H 8.780 8.780 8.942 -0.162 RESID 41 (F): N 122.300 122.300 123.606 -1.306 RESID 41 (F): HA 4.650 4.650 4.593 0.057 RESID 41 (F): C 175.900 175.900 175.516 0.384 RESID 41 (F): CA 60.100 60.100 57.721 2.379 RESID 41 (F): CB 40.700 40.700 38.862 1.838 RESID 41 (F): H 9.080 9.080 8.916 0.164 RESID 42 (L): N 125.100 125.100 125.753 -0.653 RESID 42 (L): HA 4.630 4.630 4.325 0.305 RESID 42 (L): C 176.400 176.400 177.462 -1.062 RESID 42 (L): CA 55.500 55.500 55.411 0.089 RESID 42 (L): CB 43.800 43.800 42.802 0.998 RESID 42 (L): H 8.540 8.540 7.942 0.598 RESID 43 (G): N 108.700 108.700 104.003 4.697 RESID 43 (G): C 173.700 173.700 173.940 -0.240 RESID 43 (G): CA 45.900 45.900 45.042 0.858 RESID 43 (G): H 8.310 8.310 7.853 0.457 RESID 44 (E): N 120.300 120.300 120.695 -0.395 RESID 44 (E): HA 4.110 4.110 3.835 0.275 RESID 44 (E): C 177.200 177.200 176.393 0.807 RESID 44 (E): CA 59.600 59.600 58.792 0.808 RESID 44 (E): CB 30.800 30.800 29.621 1.179 RESID 44 (E): H 8.900 8.900 8.832 0.068 RESID 45 (D): N 115.200 115.200 115.424 -0.224 RESID 45 (D): HA 4.870 4.870 4.926 -0.056 RESID 45 (D): C 174.500 174.500 175.723 -1.223 RESID 45 (D): CA 54.800 54.800 53.781 1.019 RESID 45 (D): CB 42.700 42.700 40.420 2.280 RESID 45 (D): H 8.500 8.500 8.215 0.285 RESID 46 (E): N 117.800 117.800 119.418 -1.618 RESID 46 (E): HA 5.570 5.570 5.058 0.512 RESID 46 (E): C 174.800 174.800 173.498 1.302 RESID 46 (E): CA 56.300 56.300 56.453 -0.153 RESID 46 (E): CB 35.000 35.000 33.036 1.964 RESID 46 (E): H 7.450 7.450 8.341 -0.891 RESID 47 (L): N 124.200 124.200 120.162 4.038 RESID 47 (L): HA 4.880 4.880 4.955 -0.075 RESID 47 (L): C 173.900 173.900 173.898 0.002 RESID 47 (L): CA 55.300 55.300 53.022 2.278 RESID 47 (L): CB 46.100 46.100 45.807 0.292 RESID 47 (L): H 9.160 9.160 8.787 0.373 RESID 48 (K): N 123.800 123.800 121.317 2.483 RESID 48 (K): HA 4.950 4.950 4.532 0.418 RESID 48 (K): C 174.300 174.300 174.135 0.165 RESID 48 (K): CA 56.000 56.000 55.328 0.672 RESID 48 (K): CB 35.800 35.800 34.842 0.958 RESID 48 (K): H 9.020 9.020 8.532 0.488 RESID 49 (V): N 126.600 126.600 125.938 0.662 RESID 49 (V): HA 4.610 4.610 4.673 -0.063 RESID 49 (V): C 173.800 173.800 173.528 0.272 RESID 49 (V): CA 61.300 61.300 59.490 1.810 RESID 49 (V): CB 35.300 35.300 36.070 -0.770 RESID 49 (V): H 8.920 8.920 8.258 0.662 RESID 50 (S): N 120.900 120.900 121.711 -0.811 RESID 50 (S): HA 4.860 4.860 4.685 0.175 RESID 50 (S): CA 57.300 57.300 56.461 0.839 RESID 50 (S): CB 65.100 65.100 65.513 -0.413 RESID 50 (S): H 8.360 8.360 8.720 -0.360 RESID 51 (Y): N 122.000 122.000 122.223 -0.223 RESID 51 (Y): HA 4.850 4.850 4.667 0.183 RESID 51 (Y): C 176.800 176.800 173.986 2.814 RESID 51 (Y): CA 58.200 58.200 56.940 1.260 RESID 51 (Y): CB 42.600 42.600 40.724 1.876 RESID 51 (Y): H 8.990 8.990 8.247 0.743 RESID 52 (A): N 124.000 124.000 126.160 -2.160 RESID 52 (A): HA 4.870 4.870 4.929 -0.059 RESID 52 (A): C 174.800 174.800 174.958 -0.158 RESID 52 (A): CA 53.000 53.000 50.865 2.135 RESID 52 (A): CB 21.800 21.800 21.482 0.318 RESID 52 (A): H 8.640 8.640 9.319 -0.679 RESID 53 (V): N 124.300 124.300 123.941 0.359 RESID 53 (V): HA 4.770 4.770 4.514 0.256 RESID 53 (V): C 174.200 174.200 173.736 0.464 RESID 53 (V): CA 59.300 59.300 59.157 0.143 RESID 53 (V): CB 36.500 36.500 35.461 1.039 RESID 53 (V): H 9.120 9.120 8.101 1.019 RESID 54 (P): HA 4.700 4.700 4.583 0.117 RESID 54 (P): CA 64.700 64.700 62.170 2.530 RESID 54 (P): CB 32.900 32.900 31.245 1.655 RESID 55 (K): N 121.100 121.100 125.290 -4.190 RESID 55 (K): HA 4.930 4.930 4.685 0.245 RESID 55 (K): CA 54.600 54.600 52.613 1.987 RESID 55 (K): CB 33.400 33.400 33.719 -0.319 RESID 55 (K): H 8.040 8.040 7.850 0.190 RESID 56 (P): HA 4.280 4.280 4.185 0.095 RESID 56 (P): C 177.200 177.200 177.243 -0.043 RESID 56 (P): CA 66.400 66.400 65.260 1.139 RESID 56 (P): CB 32.300 32.300 31.981 0.319 RESID 57 (N): N 114.200 114.200 115.051 -0.851 RESID 57 (N): HA 4.720 4.720 4.636 0.084 RESID 57 (N): C 174.900 174.900 175.177 -0.277 RESID 57 (N): CA 54.000 54.000 53.012 0.988 RESID 57 (N): CB 39.300 39.300 39.169 0.131 RESID 57 (N): H 8.370 8.370 8.122 0.248 RESID 58 (G): N 106.500 106.500 107.380 -0.880 RESID 58 (G): C 172.000 172.000 173.470 -1.470 RESID 58 (G): CA 47.000 47.000 44.914 2.086 RESID 58 (G): H 7.810 7.810 7.868 -0.058 RESID 60 (R): N 132.300 132.300 125.683 6.617 RESID 60 (R): HA 4.580 4.580 4.663 -0.083 RESID 60 (R): C 174.000 174.000 174.154 -0.154 RESID 60 (R): CA 56.500 56.500 55.760 0.740 RESID 60 (R): CB 32.400 32.400 32.834 -0.434 RESID 60 (R): H 9.120 9.120 8.365 0.755 RESID 61 (K): N 126.200 126.200 126.697 -0.497 RESID 61 (K): HA 5.520 5.520 5.459 0.061 RESID 61 (K): C 175.900 175.900 175.215 0.685 RESID 61 (K): CA 56.100 56.100 55.124 0.976 RESID 61 (K): CB 36.100 36.100 35.098 1.002 RESID 61 (K): H 8.500 8.500 8.445 0.055 RESID 62 (W): N 121.900 121.900 124.149 -2.249 RESID 62 (W): HA 4.860 4.860 4.956 -0.096 RESID 62 (W): C 171.900 171.900 173.666 -1.766 RESID 62 (W): CA 57.700 57.700 56.070 1.630 RESID 62 (W): CB 31.300 31.300 30.013 1.287 RESID 62 (W): H 8.070 8.070 8.957 -0.887 RESID 63 (E): N 117.100 117.100 119.238 -2.138 RESID 63 (E): HA 5.610 5.610 4.140 1.470 RESID 63 (E): C 175.500 175.500 174.828 0.672 RESID 63 (E): CA 55.200 55.200 54.674 0.526 RESID 63 (E): CB 35.100 35.100 32.054 3.046 RESID 63 (E): H 8.450 8.450 8.248 0.202 RESID 64 (T): N 117.400 117.400 117.028 0.372 RESID 64 (T): HA 4.600 4.600 4.228 0.372 RESID 64 (T): C 171.800 171.800 172.479 -0.679 RESID 64 (T): CA 63.000 63.000 61.642 1.358 RESID 64 (T): CB 72.700 72.700 71.983 0.717 RESID 64 (T): H 8.980 8.980 8.034 0.946 RESID 65 (T): N 119.100 119.100 118.717 0.383 RESID 65 (T): HA 5.260 5.260 4.456 0.804 RESID 65 (T): C 173.700 173.700 173.800 -0.100 RESID 65 (T): CA 62.300 62.300 61.941 0.359 RESID 65 (T): CB 71.100 71.100 70.425 0.675 RESID 65 (T): H 8.380 8.380 8.283 0.097 RESID 66 (F): N 123.400 123.400 125.573 -2.173 RESID 66 (F): HA 4.830 4.830 4.708 0.122 RESID 66 (F): C 174.200 174.200 174.682 -0.482 RESID 66 (F): CA 58.100 58.100 54.703 3.397 RESID 66 (F): CB 45.600 45.600 40.221 5.379 RESID 66 (F): H 9.590 9.590 9.079 0.511 RESID 67 (K): N 119.700 119.700 122.380 -2.680 RESID 67 (K): HA 5.520 5.520 4.889 0.631 RESID 67 (K): C 176.500 176.500 176.430 0.070 RESID 67 (K): CA 55.500 55.500 54.781 0.719 RESID 67 (K): CB 37.300 37.300 36.128 1.172 RESID 67 (K): H 8.880 8.880 8.312 0.568 RESID 68 (K): N 129.100 129.100 120.320 8.780 RESID 68 (K): HA 4.880 4.880 4.013 0.867 RESID 68 (K): C 177.400 177.400 175.232 2.168 RESID 68 (K): CA 58.700 58.700 57.327 1.373 RESID 68 (K): CB 35.300 35.300 31.593 3.707 RESID 68 (K): H 8.850 8.850 8.743 0.107 RESID 69 (T): N 118.500 118.500 113.043 5.457 RESID 69 (T): HA 4.710 4.710 4.942 -0.232 RESID 69 (T): C 174.600 174.600 174.336 0.264 RESID 69 (T): CA 61.900 61.900 60.936 0.964 RESID 69 (T): CB 70.800 70.800 68.577 2.223 RESID 69 (T): H 8.720 8.720 7.946 0.774 RESID 70 (S): N 111.800 111.800 118.859 -7.059 RESID 70 (S): HA 4.420 4.420 4.857 -0.437 RESID 70 (S): C 174.500 174.500 174.861 -0.361 RESID 70 (S): CA 59.300 59.300 58.170 1.130 RESID 70 (S): CB 64.400 64.400 64.475 -0.075 RESID 70 (S): H 8.350 8.350 8.029 0.321 RESID 71 (D): N 121.100 121.100 124.863 -3.763 RESID 71 (D): HA 4.380 4.380 4.330 0.050 RESID 71 (D): C 175.600 175.600 176.781 -1.181 RESID 71 (D): CA 56.100 56.100 56.392 -0.292 RESID 71 (D): CB 43.000 43.000 40.740 2.260 RESID 71 (D): H 7.960 7.960 8.598 -0.638 RESID 72 (D): N 121.000 121.000 119.850 1.150 RESID 72 (D): HA 4.450 4.450 4.651 -0.201 RESID 72 (D): C 175.900 175.900 176.565 -0.665 RESID 72 (D): CA 56.100 56.100 54.046 2.054 RESID 72 (D): CB 42.100 42.100 38.854 3.246 RESID 72 (D): H 8.500 8.500 8.342 0.158 RESID 73 (G): N 109.100 109.100 112.434 -3.334 RESID 73 (G): C 172.800 172.800 174.039 -1.239 RESID 73 (G): CA 45.500 45.500 45.999 -0.499 RESID 73 (G): H 8.200 8.200 7.926 0.274 RESID 74 (E): N 123.300 123.300 124.903 -1.603 RESID 74 (E): HA 4.770 4.770 4.794 -0.024 RESID 74 (E): C 173.600 173.600 174.634 -1.034 RESID 74 (E): CA 55.400 55.400 55.444 -0.044 RESID 74 (E): CB 30.600 30.600 30.777 -0.177 RESID 74 (E): H 8.780 8.780 8.110 0.670 RESID 75 (V): N 123.500 123.500 122.220 1.280 RESID 75 (V): HA 5.040 5.040 4.460 0.580 RESID 75 (V): C 174.100 174.100 174.024 0.076 RESID 75 (V): CA 62.500 62.500 60.272 2.228 RESID 75 (V): CB 34.000 34.000 35.635 -1.635 RESID 75 (V): H 7.870 7.870 8.328 -0.458 RESID 76 (Y): N 125.000 125.000 125.513 -0.513 RESID 76 (Y): HA 5.240 5.240 5.054 0.186 RESID 76 (Y): C 174.300 174.300 173.226 1.074 RESID 76 (Y): CA 57.800 57.800 55.140 2.660 RESID 76 (Y): CB 43.700 43.700 41.256 2.444 RESID 76 (Y): H 9.360 9.360 8.537 0.823 RESID 77 (Y): N 120.500 120.500 127.427 -6.927 RESID 77 (Y): HA 5.880 5.880 4.117 1.763 RESID 77 (Y): C 174.600 174.600 173.469 1.131 RESID 77 (Y): CA 58.000 58.000 56.505 1.495 RESID 77 (Y): CB 44.600 44.600 41.688 2.912 RESID 77 (Y): H 9.480 9.480 8.223 1.257 RESID 78 (S): N 125.100 125.100 122.000 3.100 RESID 78 (S): HA 4.830 4.830 4.770 0.060 RESID 78 (S): C 174.300 174.300 173.603 0.697 RESID 78 (S): CA 55.600 55.600 56.303 -0.703 RESID 78 (S): CB 64.400 64.400 63.688 0.712 RESID 78 (S): H 8.570 8.570 7.618 0.952 RESID 79 (E): N 130.000 130.000 127.282 2.718 RESID 79 (E): HA 3.980 3.980 3.872 0.108 RESID 79 (E): C 178.600 178.600 176.872 1.728 RESID 79 (E): CA 60.100 60.100 59.381 0.719 RESID 79 (E): CB 30.500 30.500 29.785 0.715 RESID 79 (E): H 8.670 8.670 8.769 -0.099 RESID 80 (E): N 118.900 118.900 118.895 0.005 RESID 80 (E): HA 4.000 4.000 4.115 -0.115 RESID 80 (E): C 177.700 177.700 176.956 0.744 RESID 80 (E): CA 60.000 60.000 58.573 1.427 RESID 80 (E): CB 30.500 30.500 28.926 1.574 RESID 80 (E): H 8.560 8.560 8.444 0.116 RESID 81 (A): N 117.600 117.600 119.945 -2.345 RESID 81 (A): HA 4.390 4.390 4.378 0.012 RESID 81 (A): C 176.000 176.000 176.725 -0.725 RESID 81 (A): CA 52.400 52.400 51.285 1.115 RESID 81 (A): CB 20.600 20.600 18.721 1.879 RESID 81 (A): H 7.410 7.410 7.811 -0.401 RESID 82 (K): N 118.300 118.300 116.550 1.750 RESID 82 (K): HA 3.870 3.870 3.748 0.122 RESID 82 (K): C 175.100 175.100 174.496 0.604 RESID 82 (K): CA 57.200 57.200 57.173 0.027 RESID 82 (K): CB 30.300 30.300 29.676 0.624 RESID 82 (K): H 7.830 7.830 7.789 0.041 RESID 83 (K): N 118.400 118.400 118.636 -0.236 RESID 83 (K): HA 5.440 5.440 4.855 0.585 RESID 83 (K): C 172.400 172.400 173.940 -1.540 RESID 83 (K): CA 55.500 55.500 55.316 0.184 RESID 83 (K): CB 40.100 40.100 36.963 3.137 RESID 83 (K): H 7.150 7.150 7.143 0.007 RESID 84 (K): N 130.000 130.000 124.355 5.645 RESID 84 (K): HA 5.680 5.680 4.071 1.609 RESID 84 (K): C 174.900 174.900 173.922 0.978 RESID 84 (K): CA 55.700 55.700 54.066 1.633 RESID 84 (K): CB 38.000 38.000 36.184 1.816 RESID 84 (K): H 9.540 9.540 8.204 1.336 RESID 85 (V): N 121.100 121.100 117.785 3.315 RESID 85 (V): HA 4.980 4.980 5.092 -0.112 RESID 85 (V): C 173.000 173.000 174.192 -1.192 RESID 85 (V): CA 61.400 61.400 59.957 1.443 RESID 85 (V): CB 36.700 36.700 35.776 0.924 RESID 85 (V): H 9.510 9.510 7.836 1.674 RESID 86 (E): N 123.700 123.700 127.516 -3.816 RESID 86 (E): HA 5.320 5.320 4.858 0.462 RESID 86 (E): C 175.800 175.800 175.128 0.672 RESID 86 (E): CA 54.700 54.700 53.805 0.895 RESID 86 (E): CB 34.200 34.200 33.578 0.622 RESID 86 (E): H 8.830 8.830 8.604 0.226 RESID 87 (V): N 125.400 125.400 128.062 -2.662 RESID 87 (V): HA 4.170 4.170 3.995 0.175 RESID 87 (V): C 176.000 176.000 174.538 1.462 RESID 87 (V): CA 63.500 63.500 64.088 -0.588 RESID 87 (V): CB 32.000 32.000 32.104 -0.104 RESID 87 (V): H 8.760 8.760 8.584 0.176 RESID 88 (L): N 128.000 128.000 129.055 -1.055 RESID 88 (L): HA 4.390 4.390 4.647 -0.257 RESID 88 (L): C 177.200 177.200 176.805 0.395 RESID 88 (L): CA 57.000 57.000 55.544 1.456 RESID 88 (L): CB 44.200 44.200 42.489 1.711 RESID 88 (L): H 8.990 8.990 8.287 0.703 RESID 89 (D): N 113.900 113.900 116.854 -2.954 RESID 89 (D): HA 4.780 4.780 4.719 0.061 RESID 89 (D): C 173.900 173.900 174.098 -0.198 RESID 89 (D): CA 55.900 55.900 54.736 1.165 RESID 89 (D): CB 46.600 46.600 44.426 2.174 RESID 89 (D): H 7.140 7.140 8.127 -0.987 RESID 90 (T): N 119.500 119.500 118.955 0.545 RESID 90 (T): HA 3.800 3.800 4.343 -0.543 RESID 90 (T): C 169.800 169.800 172.212 -2.412 RESID 90 (T): CA 61.500 61.500 62.218 -0.718 RESID 90 (T): CB 69.200 69.200 70.785 -1.585 RESID 90 (T): H 8.070 8.070 8.367 -0.297 RESID 91 (D): N 122.400 122.400 126.029 -3.629 RESID 91 (D): HA 4.850 4.850 4.482 0.368 RESID 91 (D): C 176.800 176.800 175.694 1.106 RESID 91 (D): CA 53.900 53.900 53.183 0.717 RESID 91 (D): CB 41.900 41.900 42.130 -0.230 RESID 91 (D): H 6.790 6.790 8.109 -1.319 RESID 92 (Y): N 115.100 115.100 115.855 -0.755 RESID 92 (Y): HA 3.510 3.510 3.820 -0.310 RESID 92 (Y): C 173.900 173.900 175.643 -1.743 RESID 92 (Y): CA 62.300 62.300 58.410 3.890 RESID 92 (Y): CB 36.600 36.600 35.527 1.073 RESID 92 (Y): H 9.420 9.420 7.324 2.096 RESID 93 (K): N 112.300 112.300 118.630 -6.330 RESID 93 (K): HA 4.670 4.670 4.039 0.631 RESID 93 (K): C 175.600 175.600 176.470 -0.870 RESID 93 (K): CA 59.500 59.500 58.274 1.226 RESID 93 (K): CB 37.800 37.800 32.709 5.091 RESID 93 (K): H 8.080 8.080 8.154 -0.074 RESID 94 (S): N 120.300 120.300 107.475 12.825 RESID 94 (S): HA 4.820 4.820 4.528 0.292 RESID 94 (S): CA 61.200 61.200 58.539 2.661 RESID 94 (S): CB 68.800 68.800 65.780 3.020 RESID 94 (S): H 11.420 11.420 7.617 3.803 RESID 95 (Y): N 122.700 122.700 116.798 5.902 RESID 95 (Y): HA 6.150 6.150 5.193 0.957 RESID 95 (Y): C 173.500 173.500 172.869 0.631 RESID 95 (Y): CA 58.600 58.600 57.362 1.238 RESID 95 (Y): CB 42.600 42.600 39.775 2.825 RESID 95 (Y): H 8.490 8.490 7.096 1.394 RESID 96 (A): N 120.900 120.900 120.326 0.574 RESID 96 (A): HA 4.550 4.550 4.742 -0.192 RESID 96 (A): C 174.700 174.700 174.926 -0.226 RESID 96 (A): CA 53.500 53.500 51.733 1.767 RESID 96 (A): CB 23.700 23.700 22.456 1.244 RESID 96 (A): H 9.010 9.010 8.281 0.729 RESID 97 (V): N 121.700 121.700 122.855 -1.155 RESID 97 (V): HA 5.020 5.020 5.436 -0.416 RESID 97 (V): C 174.300 174.300 174.429 -0.129 RESID 97 (V): CA 63.200 63.200 60.081 3.119 RESID 97 (V): CB 33.600 33.600 34.417 -0.817 RESID 97 (V): H 9.310 9.310 9.015 0.295 RESID 98 (I): N 129.600 129.600 125.220 4.380 RESID 98 (I): HA 5.050 5.050 4.767 0.283 RESID 98 (I): C 174.000 174.000 173.331 0.669 RESID 98 (I): CA 59.200 59.200 59.026 0.174 RESID 98 (I): CB 42.700 42.700 42.444 0.256 RESID 98 (I): H 9.550 9.550 8.263 1.287 RESID 99 (Y): N 128.100 128.100 129.443 -1.343 RESID 99 (Y): HA 5.260 5.260 4.856 0.404 RESID 99 (Y): C 173.700 173.700 173.546 0.154 RESID 99 (Y): CA 57.700 57.700 57.008 0.692 RESID 99 (Y): CB 42.200 42.200 39.585 2.615 RESID 99 (Y): H 9.550 9.550 8.366 1.184 RESID 100 (A): N 134.400 134.400 131.571 2.829 RESID 100 (A): HA 5.720 5.720 4.963 0.757 RESID 100 (A): C 175.500 175.500 175.377 0.123 RESID 100 (A): CA 51.400 51.400 50.048 1.352 RESID 100 (A): CB 24.900 24.900 21.795 3.105 RESID 100 (A): H 9.610 9.610 8.593 1.017 RESID 101 (T): N 116.200 116.200 117.086 -0.886 RESID 101 (T): HA 5.450 5.450 4.759 0.691 RESID 101 (T): C 173.600 173.600 172.795 0.805 RESID 101 (T): CA 62.000 62.000 61.306 0.695 RESID 101 (T): CB 73.100 73.100 71.143 1.957 RESID 101 (T): H 9.430 9.430 8.256 1.174 RESID 102 (R): N 125.700 125.700 129.057 -3.357 RESID 102 (R): HA 5.210 5.210 4.807 0.403 RESID 102 (R): C 173.900 173.900 173.653 0.247 RESID 102 (R): CA 55.500 55.500 54.830 0.670 RESID 102 (R): CB 36.100 36.100 33.350 2.750 RESID 102 (R): H 8.970 8.970 8.232 0.738 RESID 103 (V): N 122.100 122.100 126.071 -3.971 RESID 103 (V): HA 4.770 4.770 4.569 0.201 RESID 103 (V): C 175.700 175.700 174.325 1.375 RESID 103 (V): CA 62.400 62.400 60.425 1.975 RESID 103 (V): CB 33.400 33.400 33.247 0.153 RESID 103 (V): H 7.870 7.870 8.007 -0.137 RESID 104 (K): N 130.100 130.100 127.679 2.421 RESID 104 (K): HA 4.460 4.460 4.553 -0.093 RESID 104 (K): C 175.400 175.400 175.805 -0.405 RESID 104 (K): CA 56.000 56.000 54.508 1.492 RESID 104 (K): CB 36.400 36.400 35.914 0.486 RESID 104 (K): H 8.980 8.980 8.747 0.233 RESID 106 (G): N 136.200 136.200 113.158 23.042 RESID 106 (G): CA 46.400 46.400 45.144 1.256 RESID 106 (G): H 8.330 8.330 8.395 -0.065 RESID 107 (R): N 121.300 121.300 120.802 0.498 RESID 107 (R): HA 4.670 4.670 4.711 -0.041 RESID 107 (R): C 174.500 174.500 174.779 -0.279 RESID 107 (R): CA 55.400 55.400 54.745 0.655 RESID 107 (R): CB 33.200 33.200 33.234 -0.034 RESID 107 (R): H 7.880 7.880 8.072 -0.192 RESID 108 (T): N 118.800 118.800 117.763 1.037 RESID 108 (T): HA 4.490 4.490 4.577 -0.087 RESID 108 (T): C 173.400 173.400 173.458 -0.058 RESID 108 (T): CA 64.100 64.100 61.510 2.590 RESID 108 (T): CB 69.800 69.800 70.681 -0.881 RESID 108 (T): H 8.650 8.650 8.381 0.269 RESID 109 (L): N 128.900 128.900 124.631 4.269 RESID 109 (L): HA 4.730 4.730 4.806 -0.076 RESID 109 (L): C 175.700 175.700 174.323 1.377 RESID 109 (L): CA 54.300 54.300 53.983 0.317 RESID 109 (L): CB 46.500 46.500 46.239 0.261 RESID 109 (L): H 9.220 9.220 8.388 0.832 RESID 110 (H): N 116.200 116.200 119.165 -2.965 RESID 110 (H): HA 6.040 6.040 5.159 0.881 RESID 110 (H): C 175.300 175.300 173.446 1.854 RESID 110 (H): CA 55.300 55.300 54.152 1.148 RESID 110 (H): CB 34.500 34.500 32.308 2.192 RESID 110 (H): H 8.490 8.490 8.030 0.460 RESID 111 (M): N 123.400 123.400 116.547 6.853 RESID 111 (M): HA 4.550 4.550 4.895 -0.345 RESID 111 (M): C 174.000 174.000 173.470 0.530 RESID 111 (M): CA 56.600 56.600 54.928 1.672 RESID 111 (M): CB 37.800 37.800 37.031 0.769 RESID 111 (M): H 9.090 9.090 8.872 0.218 RESID 112 (M): N 122.900 122.900 121.066 1.834 RESID 112 (M): HA 5.670 5.670 5.357 0.313 RESID 112 (M): C 175.400 175.400 174.816 0.584 RESID 112 (M): CA 55.100 55.100 53.996 1.104 RESID 112 (M): CB 37.200 37.200 36.411 0.789 RESID 112 (M): H 9.120 9.120 8.370 0.750 RESID 113 (R): N 119.500 119.500 122.816 -3.316 RESID 113 (R): HA 5.050 5.050 5.059 -0.009 RESID 113 (R): C 173.800 173.800 174.230 -0.430 RESID 113 (R): CA 56.000 56.000 54.995 1.005 RESID 113 (R): CB 38.600 38.600 33.767 4.833 RESID 113 (R): H 9.390 9.390 8.523 0.867 RESID 114 (L): N 124.400 124.400 125.248 -0.848 RESID 114 (L): HA 5.030 5.030 5.057 -0.027 RESID 114 (L): C 174.200 174.200 174.395 -0.195 RESID 114 (L): CA 54.100 54.100 53.217 0.883 RESID 114 (L): CB 43.900 43.900 44.213 -0.313 RESID 114 (L): H 8.020 8.020 9.004 -0.984 RESID 115 (Y): N 126.000 126.000 125.941 0.059 RESID 115 (Y): HA 5.800 5.800 5.556 0.244 RESID 115 (Y): C 176.500 176.500 175.749 0.751 RESID 115 (Y): CA 58.000 58.000 56.560 1.440 RESID 115 (Y): CB 42.900 42.900 41.898 1.002 RESID 115 (Y): H 9.540 9.540 9.337 0.203 RESID 116 (S): N 113.200 113.200 114.238 -1.038 RESID 116 (S): HA 5.840 5.840 5.220 0.620 RESID 116 (S): C 175.400 175.400 174.589 0.811 RESID 116 (S): CA 56.600 56.600 55.885 0.715 RESID 116 (S): CB 67.700 67.700 65.218 2.482 RESID 116 (S): H 9.930 9.930 8.399 1.531 RESID 117 (R): N 130.500 130.500 125.806 4.694 RESID 117 (R): HA 3.680 3.680 4.150 -0.470 RESID 117 (R): C 175.400 175.400 175.330 0.070 RESID 117 (R): CA 58.300 58.300 56.503 1.797 RESID 117 (R): CB 32.500 32.500 30.655 1.845 RESID 117 (R): H 8.350 8.350 8.110 0.240 RESID 118 (S): N 111.300 111.300 111.212 0.088 RESID 118 (S): HA 4.990 4.990 4.618 0.372 RESID 118 (S): C 173.400 173.400 172.097 1.303 RESID 118 (S): CA 54.800 54.800 54.802 -0.002 RESID 118 (S): CB 65.800 65.800 64.830 0.970 RESID 118 (S): H 7.980 7.980 7.397 0.583 RESID 119 (P): HA 3.970 3.970 4.508 -0.538 RESID 119 (P): C 175.500 175.500 177.231 -1.731 RESID 119 (P): CA 65.100 65.100 64.475 0.625 RESID 119 (P): CB 32.200 32.200 32.121 0.079 RESID 120 (E): N 117.500 117.500 117.439 0.061 RESID 120 (E): HA 4.260 4.260 4.441 -0.181 RESID 120 (E): C 174.500 174.500 175.178 -0.678 RESID 120 (E): CA 55.800 55.800 55.958 -0.158 RESID 120 (E): CB 29.700 29.700 31.042 -1.342 RESID 120 (E): H 7.410 7.410 7.582 -0.172 RESID 121 (V): N 124.900 124.900 119.442 5.458 RESID 121 (V): HA 4.140 4.140 4.286 -0.146 RESID 121 (V): C 174.400 174.400 175.850 -1.450 RESID 121 (V): CA 61.700 61.700 61.611 0.089 RESID 121 (V): CB 34.100 34.100 33.110 0.990 RESID 121 (V): H 7.900 7.900 8.481 -0.581 RESID 122 (S): N 124.500 124.500 123.436 1.064 RESID 122 (S): HA 4.750 4.750 4.840 -0.090 RESID 122 (S): CA 57.300 57.300 55.272 2.028 RESID 122 (S): CB 64.500 64.500 64.071 0.429 RESID 122 (S): H 8.680 8.680 8.413 0.267 RESID 123 (P): C 175.600 175.600 177.181 -1.581 RESID 123 (P): CA 65.900 65.900 65.385 0.515 RESID 124 (A): N 120.100 120.100 118.621 1.479 RESID 124 (A): HA 4.070 4.070 4.170 -0.100 RESID 124 (A): C 179.900 179.900 179.117 0.783 RESID 124 (A): CA 55.800 55.800 54.450 1.350 RESID 124 (A): CB 19.100 19.100 18.169 0.931 RESID 124 (A): H 8.030 8.030 7.594 0.436 RESID 125 (A): N 121.100 121.100 121.679 -0.579 RESID 125 (A): HA 3.430 3.430 3.142 0.288 RESID 125 (A): C 179.200 179.200 179.500 -0.300 RESID 125 (A): CA 55.600 55.600 54.584 1.016 RESID 125 (A): CB 19.200 19.200 18.317 0.884 RESID 125 (A): H 7.510 7.510 8.277 -0.767 RESID 126 (T): N 113.200 113.200 114.267 -1.067 RESID 126 (T): HA 4.150 4.150 4.199 -0.049 RESID 126 (T): C 176.100 176.100 176.231 -0.131 RESID 126 (T): CA 68.900 68.900 66.830 2.070 RESID 126 (T): CB 67.700 67.700 68.642 -0.942 RESID 126 (T): H 7.820 7.820 7.700 0.120 RESID 127 (A): N 123.100 123.100 124.943 -1.843 RESID 127 (A): HA 4.080 4.080 4.187 -0.107 RESID 127 (A): C 181.100 181.100 179.211 1.889 RESID 127 (A): CA 56.200 56.200 54.883 1.317 RESID 127 (A): CB 18.700 18.700 18.231 0.469 RESID 127 (A): H 7.900 7.900 7.451 0.449 RESID 128 (I): N 120.900 120.900 119.745 1.155 RESID 128 (I): HA 3.740 3.740 3.795 -0.055 RESID 128 (I): C 177.300 177.300 177.098 0.202 RESID 128 (I): CA 65.600 65.600 63.512 2.088 RESID 128 (I): CB 39.400 39.400 36.796 2.604 RESID 128 (I): H 7.640 7.640 8.422 -0.782 RESID 129 (F): N 120.300 120.300 120.404 -0.104 RESID 129 (F): HA 4.010 4.010 4.101 -0.091 RESID 129 (F): C 176.100 176.100 177.339 -1.239 RESID 129 (F): CA 63.300 63.300 61.188 2.112 RESID 129 (F): CB 40.900 40.900 38.608 2.292 RESID 129 (F): H 8.250 8.250 7.605 0.645 RESID 130 (R): N 116.300 116.300 118.890 -2.590 RESID 130 (R): HA 3.560 3.560 3.601 -0.041 RESID 130 (R): C 179.400 179.400 178.204 1.196 RESID 130 (R): CA 61.100 61.100 59.183 1.917 RESID 130 (R): CB 30.600 30.600 29.961 0.639 RESID 130 (R): H 8.650 8.650 7.833 0.817 RESID 131 (K): N 122.200 122.200 121.292 0.908 RESID 131 (K): HA 4.030 4.030 3.953 0.077 RESID 131 (K): C 179.300 179.300 178.892 0.408 RESID 131 (K): CA 60.500 60.500 59.744 0.756 RESID 131 (K): CB 33.200 33.200 32.271 0.929 RESID 131 (K): H 8.020 8.020 8.033 -0.013 RESID 132 (L): N 120.300 120.300 119.033 1.267 RESID 132 (L): HA 3.930 3.930 4.021 -0.091 RESID 132 (L): C 179.600 179.600 179.060 0.540 RESID 132 (L): CA 58.600 58.600 57.881 0.719 RESID 132 (L): CB 42.500 42.500 41.225 1.275 RESID 132 (L): H 8.450 8.450 7.740 0.710 RESID 133 (A): N 122.400 122.400 120.374 2.026 RESID 133 (A): HA 3.970 3.970 3.669 0.301 RESID 133 (A): C 180.400 180.400 179.849 0.551 RESID 133 (A): CA 56.000 56.000 54.766 1.234 RESID 133 (A): CB 16.900 16.900 17.965 -1.065 RESID 133 (A): H 8.750 8.750 7.672 1.078 RESID 134 (G): N 107.400 107.400 106.586 0.814 RESID 134 (G): C 178.200 178.200 176.873 1.327 RESID 134 (G): CA 48.100 48.100 46.813 1.287 RESID 134 (G): H 8.130 8.130 8.392 -0.262 RESID 135 (E): N 121.900 121.900 121.394 0.506 RESID 135 (E): HA 4.050 4.050 4.123 -0.073 RESID 135 (E): C 177.400 177.400 177.947 -0.547 RESID 135 (E): CA 59.300 59.300 58.545 0.755 RESID 135 (E): CB 30.400 30.400 29.436 0.964 RESID 135 (E): H 7.730 7.730 7.801 -0.071 RESID 136 (R): N 118.000 118.000 117.251 0.749 RESID 136 (R): HA 4.150 4.150 4.378 -0.228 RESID 136 (R): C 173.500 173.500 175.322 -1.822 RESID 136 (R): CA 55.800 55.800 55.124 0.676 RESID 136 (R): CB 28.900 28.900 30.015 -1.115 RESID 136 (R): H 7.130 7.130 7.207 -0.077 RESID 137 (N): N 109.600 109.600 115.073 -5.473 RESID 137 (N): HA 4.150 4.150 4.405 -0.255 RESID 137 (N): C 174.200 174.200 174.477 -0.277 RESID 137 (N): CA 56.000 56.000 54.343 1.657 RESID 137 (N): CB 37.200 37.200 36.727 0.473 RESID 137 (N): H 7.560 7.560 8.387 -0.827 RESID 138 (Y): N 118.600 118.600 118.009 0.591 RESID 138 (Y): HA 5.290 5.290 4.621 0.669 RESID 138 (Y): C 175.900 175.900 176.203 -0.303 RESID 138 (Y): CA 57.700 57.700 57.771 -0.071 RESID 138 (Y): CB 37.600 37.600 39.683 -2.083 RESID 138 (Y): H 8.020 8.020 8.000 0.020 RESID 139 (T): N 115.000 115.000 111.914 3.086 RESID 139 (T): HA 4.420 4.420 4.442 -0.022 RESID 139 (T): C 175.500 175.500 175.309 0.191 RESID 139 (T): CA 61.400 61.400 58.814 2.586 RESID 139 (T): CB 71.400 71.400 71.846 -0.445 RESID 139 (T): H 7.740 7.740 7.689 0.051 RESID 140 (D): N 117.900 117.900 124.210 -6.310 RESID 140 (D): HA 4.260 4.260 4.257 0.003 RESID 140 (D): C 178.400 178.400 178.074 0.326 RESID 140 (D): CA 59.000 59.000 57.511 1.489 RESID 140 (D): CB 41.800 41.800 40.003 1.797 RESID 140 (D): H 8.630 8.630 8.863 -0.233 RESID 141 (E): N 116.800 116.800 118.521 -1.721 RESID 141 (E): HA 4.270 4.270 4.074 0.196 RESID 141 (E): C 176.200 176.200 177.659 -1.459 RESID 141 (E): CA 59.100 59.100 58.294 0.806 RESID 141 (E): CB 30.100 30.100 28.756 1.344 RESID 141 (E): H 8.500 8.500 8.034 0.466 RESID 142 (M): N 117.400 117.400 116.128 1.272 RESID 142 (M): HA 4.490 4.490 4.374 0.116 RESID 142 (M): C 172.900 172.900 175.727 -2.827 RESID 142 (M): CA 57.100 57.100 56.999 0.101 RESID 142 (M): CB 33.400 33.400 33.535 -0.135 RESID 142 (M): H 7.960 7.960 7.816 0.144 RESID 143 (V): N 116.800 116.800 119.355 -2.555 RESID 143 (V): HA 4.790 4.790 4.982 -0.192 RESID 143 (V): C 175.600 175.600 174.165 1.435 RESID 143 (V): CA 62.200 62.200 59.698 2.502 RESID 143 (V): CB 34.500 34.500 34.040 0.460 RESID 143 (V): H 7.120 7.120 7.839 -0.719 RESID 144 (A): N 131.000 131.000 132.463 -1.463 RESID 144 (A): HA 4.810 4.810 4.820 -0.010 RESID 144 (A): C 175.800 175.800 176.486 -0.686 RESID 144 (A): CA 51.500 51.500 50.640 0.860 RESID 144 (A): CB 22.600 22.600 21.544 1.056 RESID 144 (A): H 9.600 9.600 8.286 1.314 RESID 145 (M): N 122.400 122.400 122.870 -0.470 RESID 145 (M): HA 4.890 4.890 4.553 0.337 RESID 145 (M): C 176.900 176.900 175.997 0.903 RESID 145 (M): CA 54.000 54.000 54.301 -0.301 RESID 145 (M): CB 30.100 30.100 32.091 -1.991 RESID 145 (M): H 8.630 8.630 8.698 -0.068 RESID 146 (L): N 125.400 125.400 126.225 -0.825 RESID 146 (L): HA 4.540 4.540 4.849 -0.309 RESID 146 (L): C 174.500 174.500 174.700 -0.200 RESID 146 (L): CA 53.900 53.900 51.491 2.409 RESID 146 (L): CB 42.800 42.800 44.216 -1.416 RESID 146 (L): H 7.880 7.880 8.486 -0.606 RESID 147 (P): HA 4.580 4.580 4.809 -0.229 RESID 147 (P): C 176.200 176.200 177.190 -0.990 RESID 147 (P): CA 63.300 63.300 62.081 1.219 RESID 147 (P): CB 33.600 33.600 33.179 0.421 RESID 148 (R): N 120.700 120.700 117.466 3.234 RESID 148 (R): HA 4.270 4.270 4.081 0.189 RESID 148 (R): C 175.500 175.500 175.976 -0.476 RESID 148 (R): CA 58.300 58.300 57.414 0.886 RESID 148 (R): CB 32.400 32.400 29.866 2.534 RESID 148 (R): H 8.540 8.540 8.640 -0.100 RESID 149 (Q): N 115.000 115.000 120.718 -5.718 RESID 149 (Q): HA 4.720 4.720 4.155 0.565 RESID 149 (Q): C 174.300 174.300 175.128 -0.828 RESID 149 (Q): CA 55.900 55.900 56.767 -0.867 RESID 149 (Q): CB 29.700 29.700 29.088 0.612 RESID 149 (Q): H 7.770 7.770 8.051 -0.281 RESID 150 (E): N 117.800 117.800 122.558 -4.758 RESID 150 (E): HA 4.470 4.470 4.526 -0.056 RESID 150 (E): C 175.800 175.800 175.518 0.282 RESID 150 (E): CA 56.300 56.300 55.339 0.961 RESID 150 (E): CB 32.400 32.400 31.285 1.115 RESID 150 (E): H 8.570 8.570 8.501 0.069 RESID 151 (E): N 119.200 119.200 120.783 -1.583 RESID 151 (E): HA 4.260 4.260 4.477 -0.217 RESID 151 (E): C 176.000 176.000 175.487 0.513 RESID 151 (E): CA 59.500 59.500 57.017 2.483 RESID 151 (E): CB 32.200 32.200 30.475 1.725 RESID 151 (E): H 8.000 8.000 8.940 -0.940 RESID 152 (C): N 122.100 122.100 118.263 3.837 RESID 152 (C): HA 5.140 5.140 4.966 0.174 RESID 152 (C): C 172.800 172.800 173.266 -0.466 RESID 152 (C): CA 54.000 54.000 57.989 -3.989 RESID 152 (C): CB 34.900 34.900 30.465 4.435 RESID 152 (C): H 9.620 9.620 7.946 1.674 RESID 153 (T): N 118.000 118.000 113.522 4.478 RESID 153 (T): HA 4.860 4.860 4.583 0.277 RESID 153 (T): C 173.000 173.000 172.946 0.054 RESID 153 (T): CA 59.800 59.800 61.465 -1.665 RESID 153 (T): CB 72.500 72.500 70.299 2.201 RESID 153 (T): H 8.490 8.490 8.037 0.453 RESID 154 (V): N 114.900 114.900 119.835 -4.935 RESID 154 (V): HA 4.120 4.120 4.474 -0.354 RESID 154 (V): C 175.500 175.500 174.698 0.802 RESID 154 (V): CA 62.000 62.000 61.146 0.854 RESID 154 (V): CB 33.100 33.100 33.478 -0.378 RESID 154 (V): H 6.920 6.920 8.208 -1.288 RESID 155 (D): N 124.100 124.100 123.592 0.508 RESID 155 (D): HA 4.490 4.490 4.720 -0.230 RESID 155 (D): C 175.800 175.800 175.188 0.612 RESID 155 (D): CA 55.700 55.700 53.120 2.580 RESID 155 (D): CB 42.300 42.300 43.370 -1.070 RESID 155 (D): H 8.390 8.390 8.327 0.063 RESID 156 (E): N 121.000 121.000 119.751 1.249 RESID 156 (E): HA 4.170 4.170 4.207 -0.037 RESID 156 (E): C 175.400 175.400 178.262 -2.862 RESID 156 (E): CA 57.500 57.500 56.451 1.049 RESID 156 (E): CB 31.400 31.400 29.105 2.295 RESID 156 (E): H 8.450 8.450 8.478 -0.028 N HA C CA CB H RESID 5 (D): 1.872 0.240 -0.916 -2.727 2.405 -0.496 RESID 6 (R): 4.525 ----- -0.906 0.005 0.596 0.363 RESID 7 (S): -0.152 ----- ----- 1.062 1.490 0.392 RESID 8 (E): -0.543 0.289 -1.450 0.267 1.150 0.607 RESID 9 (I): -5.470 0.685 -0.221 2.526 2.734 0.115 RESID 10 (A): -1.517 -0.552 0.090 -0.046 1.351 -0.779 RESID 11 (G): -2.418 ----- 0.045 0.342 ----- 0.101 RESID 12 (K): 1.253 -0.251 1.600 1.973 0.250 1.001 RESID 13 (W): -0.519 -0.424 -1.399 1.267 3.279 -0.272 RESID 14 (Y): -4.133 -0.070 0.304 2.251 0.873 0.268 RESID 15 (V): 1.164 0.447 0.302 1.124 -0.136 0.527 RESID 16 (V): -6.960 0.096 1.996 1.601 0.376 -0.560 RESID 17 (A): 1.691 0.191 -0.678 0.801 2.822 0.267 RESID 18 (L): -0.413 -0.398 0.823 1.920 4.206 0.381 RESID 19 (A): 0.326 -0.168 -1.710 1.378 0.625 -0.541 RESID 20 (S): -2.612 -0.968 -1.639 -0.462 -0.318 -1.495 RESID 21 (N): 0.515 0.508 1.653 -0.462 -0.184 -0.597 RESID 22 (T): -5.839 0.633 0.089 1.178 3.230 0.439 RESID 23 (E): -6.847 0.939 0.528 1.760 1.268 0.540 RESID 24 (F): 0.294 -0.157 -2.048 2.463 3.668 1.971 RESID 25 (F): 2.426 -0.649 -1.397 5.022 2.494 0.700 RESID 26 (L): -6.103 -0.311 0.787 0.810 0.266 -0.509 RESID 27 (R): -2.112 0.119 0.565 0.090 1.957 -0.754 RESID 28 (E): -1.551 0.047 -0.767 -1.966 0.758 0.002 RESID 29 (K): 0.300 0.042 -0.781 0.510 -0.871 -0.769 RESID 30 (D): 1.952 -0.138 -0.436 0.962 -0.013 0.508 RESID 31 (K): 1.439 -0.030 0.436 0.305 1.010 -0.134 RESID 32 (M): 2.600 -0.087 0.675 1.747 -0.097 -0.101 RESID 33 (K): 2.971 0.152 -3.253 2.052 4.731 0.422 RESID 34 (M): -2.236 -0.129 -1.162 2.637 2.325 -0.104 RESID 35 (A): -0.643 0.561 0.259 0.225 1.509 -0.881 RESID 36 (M): 2.186 -0.398 -2.093 3.673 3.197 -0.081 RESID 37 (A): 1.373 0.651 0.632 -0.670 1.620 -0.058 RESID 38 (R): -0.335 0.232 0.995 -0.046 0.753 1.170 RESID 39 (I): 0.644 0.203 0.726 1.175 0.294 0.367 RESID 40 (S): -0.209 -0.239 ----- 1.317 0.332 -0.162 RESID 41 (F): -1.306 0.057 0.384 2.379 1.838 0.164 RESID 42 (L): -0.653 0.305 -1.062 0.089 0.998 0.598 RESID 43 (G): 4.697 ----- -0.240 0.858 ----- 0.457 RESID 44 (E): -0.395 0.275 0.807 0.808 1.179 0.068 RESID 45 (D): -0.224 -0.056 -1.223 1.019 2.280 0.285 RESID 46 (E): -1.618 0.512 1.302 -0.153 1.964 -0.891 RESID 47 (L): 4.038 -0.075 0.002 2.278 0.292 0.373 RESID 48 (K): 2.483 0.418 0.165 0.672 0.958 0.488 RESID 49 (V): 0.662 -0.063 0.272 1.810 -0.770 0.662 RESID 50 (S): -0.811 0.175 ----- 0.839 -0.413 -0.360 RESID 51 (Y): -0.223 0.183 2.814 1.260 1.876 0.743 RESID 52 (A): -2.160 -0.059 -0.158 2.135 0.318 -0.679 RESID 53 (V): 0.359 0.256 0.464 0.143 1.039 1.019 RESID 54 (P): ----- 0.117 ----- 2.530 1.655 ----- RESID 55 (K): -4.190 0.245 ----- 1.987 -0.319 0.190 RESID 56 (P): ----- 0.095 -0.043 1.139 0.319 ----- RESID 57 (N): -0.851 0.084 -0.277 0.988 0.131 0.248 RESID 58 (G): -0.880 ----- -1.470 2.086 ----- -0.058 RESID 60 (R): 6.617 -0.083 -0.154 0.740 -0.434 0.755 RESID 61 (K): -0.497 0.061 0.685 0.976 1.002 0.055 RESID 62 (W): -2.249 -0.096 -1.766 1.630 1.287 -0.887 RESID 63 (E): -2.138 1.470 0.672 0.526 3.046 0.202 RESID 64 (T): 0.372 0.372 -0.679 1.358 0.717 0.946 RESID 65 (T): 0.383 0.804 -0.100 0.359 0.675 0.097 RESID 66 (F): -2.173 0.122 -0.482 3.397 5.379 0.511 RESID 67 (K): -2.680 0.631 0.070 0.719 1.172 0.568 RESID 68 (K): 8.780 0.867 2.168 1.373 3.707 0.107 RESID 69 (T): 5.457 -0.232 0.264 0.964 2.223 0.774 RESID 70 (S): -7.059 -0.437 -0.361 1.130 -0.075 0.321 RESID 71 (D): -3.763 0.050 -1.181 -0.292 2.260 -0.638 RESID 72 (D): 1.150 -0.201 -0.665 2.054 3.246 0.158 RESID 73 (G): -3.334 ----- -1.239 -0.499 ----- 0.274 RESID 74 (E): -1.603 -0.024 -1.034 -0.044 -0.177 0.670 RESID 75 (V): 1.280 0.580 0.076 2.228 -1.635 -0.458 RESID 76 (Y): -0.513 0.186 1.074 2.660 2.444 0.823 RESID 77 (Y): -6.927 1.763 1.131 1.495 2.912 1.257 RESID 78 (S): 3.100 0.060 0.697 -0.703 0.712 0.952 RESID 79 (E): 2.718 0.108 1.728 0.719 0.715 -0.099 RESID 80 (E): 0.005 -0.115 0.744 1.427 1.574 0.116 RESID 81 (A): -2.345 0.012 -0.725 1.115 1.879 -0.401 RESID 82 (K): 1.750 0.122 0.604 0.027 0.624 0.041 RESID 83 (K): -0.236 0.585 -1.540 0.184 3.137 0.007 RESID 84 (K): 5.645 1.609 0.978 1.633 1.816 1.336 RESID 85 (V): 3.315 -0.112 -1.192 1.443 0.924 1.674 RESID 86 (E): -3.816 0.462 0.672 0.895 0.622 0.226 RESID 87 (V): -2.662 0.175 1.462 -0.588 -0.104 0.176 RESID 88 (L): -1.055 -0.257 0.395 1.456 1.711 0.703 RESID 89 (D): -2.954 0.061 -0.198 1.165 2.174 -0.987 RESID 90 (T): 0.545 -0.543 -2.412 -0.718 -1.585 -0.297 RESID 91 (D): -3.629 0.368 1.106 0.717 -0.230 -1.319 RESID 92 (Y): -0.755 -0.310 -1.743 3.890 1.073 2.096 RESID 93 (K): -6.330 0.631 -0.870 1.226 5.091 -0.074 RESID 94 (S): 12.825 0.292 ----- 2.661 3.020 3.803 RESID 95 (Y): 5.902 0.957 0.631 1.238 2.825 1.394 RESID 96 (A): 0.574 -0.192 -0.226 1.767 1.244 0.729 RESID 97 (V): -1.155 -0.416 -0.129 3.119 -0.817 0.295 RESID 98 (I): 4.380 0.283 0.669 0.174 0.256 1.287 RESID 99 (Y): -1.343 0.404 0.154 0.692 2.615 1.184 RESID 100 (A): 2.829 0.757 0.123 1.352 3.105 1.017 RESID 101 (T): -0.886 0.691 0.805 0.695 1.957 1.174 RESID 102 (R): -3.357 0.403 0.247 0.670 2.750 0.738 RESID 103 (V): -3.971 0.201 1.375 1.975 0.153 -0.137 RESID 104 (K): 2.421 -0.093 -0.405 1.492 0.486 0.233 RESID 106 (G): 23.042 ----- ----- 1.256 ----- -0.065 RESID 107 (R): 0.498 -0.041 -0.279 0.655 -0.034 -0.192 RESID 108 (T): 1.037 -0.087 -0.058 2.590 -0.881 0.269 RESID 109 (L): 4.269 -0.076 1.377 0.317 0.261 0.832 RESID 110 (H): -2.965 0.881 1.854 1.148 2.192 0.460 RESID 111 (M): 6.853 -0.345 0.530 1.672 0.769 0.218 RESID 112 (M): 1.834 0.313 0.584 1.104 0.789 0.750 RESID 113 (R): -3.316 -0.009 -0.430 1.005 4.833 0.867 RESID 114 (L): -0.848 -0.027 -0.195 0.883 -0.313 -0.984 RESID 115 (Y): 0.059 0.244 0.751 1.440 1.002 0.203 RESID 116 (S): -1.038 0.620 0.811 0.715 2.482 1.531 RESID 117 (R): 4.694 -0.470 0.070 1.797 1.845 0.240 RESID 118 (S): 0.088 0.372 1.303 -0.002 0.970 0.583 RESID 119 (P): ----- -0.538 -1.731 0.625 0.079 ----- RESID 120 (E): 0.061 -0.181 -0.678 -0.158 -1.342 -0.172 RESID 121 (V): 5.458 -0.146 -1.450 0.089 0.990 -0.581 RESID 122 (S): 1.064 -0.090 ----- 2.028 0.429 0.267 RESID 123 (P): ----- ----- -1.581 0.515 ----- ----- RESID 124 (A): 1.479 -0.100 0.783 1.350 0.931 0.436 RESID 125 (A): -0.579 0.288 -0.300 1.016 0.884 -0.767 RESID 126 (T): -1.067 -0.049 -0.131 2.070 -0.942 0.120 RESID 127 (A): -1.843 -0.107 1.889 1.317 0.469 0.449 RESID 128 (I): 1.155 -0.055 0.202 2.088 2.604 -0.782 RESID 129 (F): -0.104 -0.091 -1.239 2.112 2.292 0.645 RESID 130 (R): -2.590 -0.041 1.196 1.917 0.639 0.817 RESID 131 (K): 0.908 0.077 0.408 0.756 0.929 -0.013 RESID 132 (L): 1.267 -0.091 0.540 0.719 1.275 0.710 RESID 133 (A): 2.026 0.301 0.551 1.234 -1.065 1.078 RESID 134 (G): 0.814 ----- 1.327 1.287 ----- -0.262 RESID 135 (E): 0.506 -0.073 -0.547 0.755 0.964 -0.071 RESID 136 (R): 0.749 -0.228 -1.822 0.676 -1.115 -0.077 RESID 137 (N): -5.473 -0.255 -0.277 1.657 0.473 -0.827 RESID 138 (Y): 0.591 0.669 -0.303 -0.071 -2.083 0.020 RESID 139 (T): 3.086 -0.022 0.191 2.586 -0.445 0.051 RESID 140 (D): -6.310 0.003 0.326 1.489 1.797 -0.233 RESID 141 (E): -1.721 0.196 -1.459 0.806 1.344 0.466 RESID 142 (M): 1.272 0.116 -2.827 0.101 -0.135 0.144 RESID 143 (V): -2.555 -0.192 1.435 2.502 0.460 -0.719 RESID 144 (A): -1.463 -0.010 -0.686 0.860 1.056 1.314 RESID 145 (M): -0.470 0.337 0.903 -0.301 -1.991 -0.068 RESID 146 (L): -0.825 -0.309 -0.200 2.409 -1.416 -0.606 RESID 147 (P): ----- -0.229 -0.990 1.219 0.421 ----- RESID 148 (R): 3.234 0.189 -0.476 0.886 2.534 -0.100 RESID 149 (Q): -5.718 0.565 -0.828 -0.867 0.612 -0.281 RESID 150 (E): -4.758 -0.056 0.282 0.961 1.115 0.069 RESID 151 (E): -1.583 -0.217 0.513 2.483 1.725 -0.940 RESID 152 (C): 3.837 0.174 -0.466 -3.989 4.435 1.674 RESID 153 (T): 4.478 0.277 0.054 -1.665 2.201 0.453 RESID 154 (V): -4.935 -0.354 0.802 0.854 -0.378 -1.288 RESID 155 (D): 0.508 -0.230 0.612 2.580 -1.070 0.063 RESID 156 (E): 1.249 -0.037 -2.862 1.049 2.295 -0.028 DATA CS_STAT_INFO N RMS: 3.734 ppm Count: 145 Average Difference: -0.030 +/- 3.747 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 147 Average Difference: -0.124 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 143 Average Difference: 0.069 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.565 ppm Count: 151 Average Difference: -1.054 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.847 ppm Count: 144 Average Difference: -1.146 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 145 Average Difference: -0.222 +/- 0.730 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.942 -0.142 RESID 4 (P): CA 64.300 64.300 63.765 0.535 RESID 4 (P): CB 33.000 33.000 32.528 0.472 RESID 5 (D): N 119.400 119.400 120.943 -1.543 RESID 5 (D): HA 4.510 4.510 4.542 -0.032 RESID 5 (D): C 177.100 177.100 177.941 -0.841 RESID 5 (D): CA 54.800 54.800 54.149 0.651 RESID 5 (D): CB 42.400 42.400 41.340 1.060 RESID 5 (D): H 8.090 8.090 8.582 -0.492 RESID 6 (R): N 124.800 124.800 128.414 -3.614 RESID 6 (R): C 177.300 177.300 177.233 0.067 RESID 6 (R): CA 59.000 59.000 58.289 0.711 RESID 6 (R): CB 30.500 30.500 29.198 1.302 RESID 6 (R): H 8.590 8.590 8.732 -0.142 RESID 7 (S): N 113.800 113.800 115.776 -1.976 RESID 7 (S): CA 62.400 62.400 61.871 0.529 RESID 7 (S): CB 63.800 63.800 62.877 0.923 RESID 7 (S): H 8.240 8.240 8.308 -0.068 RESID 8 (E): N 120.200 120.200 120.256 -0.056 RESID 8 (E): HA 4.330 4.330 4.085 0.245 RESID 8 (E): C 177.100 177.100 177.692 -0.592 RESID 8 (E): CA 58.700 58.700 58.725 -0.025 RESID 8 (E): CB 30.900 30.900 29.814 1.086 RESID 8 (E): H 8.030 8.030 7.515 0.515 RESID 9 (I): N 112.800 112.800 117.934 -5.134 RESID 9 (I): HA 4.350 4.350 3.825 0.525 RESID 9 (I): C 175.000 175.000 175.196 -0.196 RESID 9 (I): CA 63.400 63.400 62.076 1.324 RESID 9 (I): CB 40.000 40.000 38.115 1.885 RESID 9 (I): H 7.530 7.530 7.250 0.280 RESID 10 (A): N 120.400 120.400 121.794 -1.394 RESID 10 (A): HA 4.070 4.070 4.569 -0.499 RESID 10 (A): C 177.500 177.500 177.091 0.409 RESID 10 (A): CA 54.000 54.000 53.758 0.242 RESID 10 (A): CB 20.400 20.400 19.197 1.204 RESID 10 (A): H 7.410 7.410 8.195 -0.785 RESID 11 (G): N 108.300 108.300 110.110 -1.810 RESID 11 (G): C 173.700 173.700 173.695 0.005 RESID 11 (G): CA 45.300 45.300 45.025 0.275 RESID 11 (G): H 8.780 8.780 8.378 0.402 RESID 12 (K): N 122.300 122.300 121.920 0.380 RESID 12 (K): HA 4.830 4.830 4.907 -0.077 RESID 12 (K): C 175.900 175.900 174.905 0.995 RESID 12 (K): CA 58.300 58.300 56.311 1.989 RESID 12 (K): CB 35.000 35.000 34.711 0.289 RESID 12 (K): H 8.740 8.740 7.644 1.096 RESID 13 (W): N 126.000 126.000 127.304 -1.304 RESID 13 (W): HA 4.630 4.630 5.153 -0.523 RESID 13 (W): C 173.300 173.300 174.742 -1.442 RESID 13 (W): CA 57.700 57.700 56.010 1.690 RESID 13 (W): CB 35.400 35.400 31.239 4.160 RESID 13 (W): H 9.440 9.440 9.745 -0.305 RESID 14 (Y): N 118.300 118.300 123.601 -5.301 RESID 14 (Y): HA 5.050 5.050 4.959 0.091 RESID 14 (Y): C 175.400 175.400 175.034 0.366 RESID 14 (Y): CA 58.800 58.800 57.285 1.515 RESID 14 (Y): CB 41.500 41.500 40.560 0.940 RESID 14 (Y): H 9.370 9.370 8.805 0.565 RESID 15 (V): N 124.200 124.200 126.124 -1.924 RESID 15 (V): HA 4.040 4.040 4.431 -0.391 RESID 15 (V): C 175.500 175.500 175.463 0.037 RESID 15 (V): CA 62.700 62.700 62.428 0.272 RESID 15 (V): CB 32.400 32.400 32.123 0.277 RESID 15 (V): H 9.000 9.000 8.811 0.189 RESID 16 (V): N 114.600 114.600 120.242 -5.642 RESID 16 (V): HA 4.650 4.650 4.539 0.111 RESID 16 (V): C 175.900 175.900 173.719 2.181 RESID 16 (V): CA 62.200 62.200 60.879 1.321 RESID 16 (V): CB 33.600 33.600 32.875 0.725 RESID 16 (V): H 8.420 8.420 8.886 -0.466 RESID 17 (A): N 122.900 122.900 121.040 1.860 RESID 17 (A): HA 5.270 5.270 5.169 0.101 RESID 17 (A): C 174.200 174.200 174.297 -0.097 RESID 17 (A): CA 53.100 53.100 52.306 0.794 RESID 17 (A): CB 24.100 24.100 21.348 2.752 RESID 17 (A): H 7.590 7.590 7.518 0.072 RESID 18 (L): N 118.000 118.000 123.139 -5.139 RESID 18 (L): HA 5.440 5.440 5.356 0.084 RESID 18 (L): C 176.100 176.100 174.045 2.055 RESID 18 (L): CA 54.000 54.000 54.074 -0.074 RESID 18 (L): CB 49.800 49.800 46.665 3.135 RESID 18 (L): H 8.570 8.570 8.051 0.519 RESID 19 (A): N 120.300 120.300 124.832 -4.532 RESID 19 (A): HA 5.430 5.430 5.798 -0.368 RESID 19 (A): C 174.400 174.400 176.454 -2.054 RESID 19 (A): CA 52.700 52.700 49.956 2.744 RESID 19 (A): CB 23.100 23.100 22.756 0.344 RESID 19 (A): H 8.360 8.360 9.197 -0.837 RESID 20 (S): N 114.200 114.200 113.031 1.169 RESID 20 (S): HA 3.890 3.890 4.557 -0.667 RESID 20 (S): C 170.700 170.700 172.889 -2.189 RESID 20 (S): CA 57.200 57.200 58.018 -0.818 RESID 20 (S): CB 64.200 64.200 66.075 -1.875 RESID 20 (S): H 7.450 7.450 8.268 -0.818 RESID 21 (N): N 117.500 117.500 118.272 -0.772 RESID 21 (N): HA 5.220 5.220 4.841 0.379 RESID 21 (N): C 176.500 176.500 174.999 1.501 RESID 21 (N): CA 52.500 52.500 53.250 -0.750 RESID 21 (N): CB 40.300 40.300 40.615 -0.315 RESID 21 (N): H 7.980 7.980 8.531 -0.551 RESID 22 (T): N 112.100 112.100 117.085 -4.985 RESID 22 (T): HA 4.420 4.420 4.109 0.311 RESID 22 (T): C 174.800 174.800 174.860 -0.060 RESID 22 (T): CA 63.200 63.200 61.102 2.099 RESID 22 (T): CB 71.800 71.800 69.352 2.448 RESID 22 (T): H 8.140 8.140 7.777 0.363 RESID 23 (E): N 122.700 122.700 130.275 -7.575 RESID 23 (E): HA 4.750 4.750 3.832 0.918 RESID 23 (E): C 178.800 178.800 177.439 1.361 RESID 23 (E): CA 61.300 61.300 59.231 2.069 RESID 23 (E): CB 30.300 30.300 29.436 0.864 RESID 23 (E): H 8.980 8.980 8.656 0.324 RESID 24 (F): N 118.200 118.200 117.595 0.605 RESID 24 (F): HA 3.980 3.980 4.168 -0.188 RESID 24 (F): C 175.900 175.900 177.832 -1.932 RESID 24 (F): CA 62.900 62.900 60.218 2.682 RESID 24 (F): CB 40.700 40.700 37.761 2.939 RESID 24 (F): H 8.610 8.610 6.616 1.994 RESID 25 (F): N 119.000 119.000 119.479 -0.479 RESID 25 (F): HA 3.840 3.840 4.205 -0.365 RESID 25 (F): C 176.500 176.500 177.157 -0.657 RESID 25 (F): CA 62.800 62.800 62.093 0.707 RESID 25 (F): CB 40.400 40.400 39.398 1.002 RESID 25 (F): H 7.730 7.730 7.947 -0.217 RESID 26 (L): N 115.900 115.900 118.045 -2.145 RESID 26 (L): HA 3.730 3.730 4.209 -0.479 RESID 26 (L): C 179.200 179.200 178.564 0.636 RESID 26 (L): CA 58.700 58.700 58.407 0.293 RESID 26 (L): CB 42.000 42.000 41.133 0.867 RESID 26 (L): H 8.380 8.380 7.720 0.660 RESID 27 (R): N 116.900 116.900 119.896 -2.996 RESID 27 (R): HA 4.110 4.110 3.954 0.156 RESID 27 (R): C 178.400 178.400 177.789 0.611 RESID 27 (R): CA 59.200 59.200 59.316 -0.115 RESID 27 (R): CB 32.100 32.100 29.962 2.138 RESID 27 (R): H 7.720 7.720 8.228 -0.508 RESID 28 (E): N 116.000 116.000 117.680 -1.680 RESID 28 (E): HA 4.360 4.360 4.228 0.132 RESID 28 (E): C 178.200 178.200 178.889 -0.689 RESID 28 (E): CA 56.700 56.700 58.450 -1.750 RESID 28 (E): CB 30.900 30.900 29.820 1.080 RESID 28 (E): H 7.660 7.660 7.633 0.027 RESID 29 (K): N 120.700 120.700 120.464 0.236 RESID 29 (K): HA 4.140 4.140 4.005 0.135 RESID 29 (K): C 177.900 177.900 178.335 -0.435 RESID 29 (K): CA 59.900 59.900 58.491 1.409 RESID 29 (K): CB 31.400 31.400 32.185 -0.785 RESID 29 (K): H 7.910 7.910 8.444 -0.534 RESID 30 (D): N 118.800 118.800 116.827 1.973 RESID 30 (D): HA 4.390 4.390 4.503 -0.113 RESID 30 (D): C 177.000 177.000 177.244 -0.244 RESID 30 (D): CA 57.200 57.200 56.065 1.135 RESID 30 (D): CB 40.600 40.600 40.979 -0.379 RESID 30 (D): H 8.390 8.390 7.854 0.536 RESID 31 (K): N 118.000 118.000 117.124 0.876 RESID 31 (K): HA 4.390 4.390 4.294 0.096 RESID 31 (K): C 177.200 177.200 177.065 0.135 RESID 31 (K): CA 57.000 57.000 56.636 0.364 RESID 31 (K): CB 34.200 34.200 32.807 1.393 RESID 31 (K): H 8.110 8.110 8.086 0.024 RESID 32 (M): N 120.300 120.300 117.069 3.231 RESID 32 (M): HA 4.520 4.520 4.620 -0.100 RESID 32 (M): C 176.200 176.200 174.707 1.493 RESID 32 (M): CA 58.000 58.000 55.066 2.934 RESID 32 (M): CB 33.500 33.500 34.125 -0.625 RESID 32 (M): H 7.240 7.240 7.444 -0.204 RESID 33 (K): N 120.200 120.200 117.531 2.669 RESID 33 (K): HA 4.700 4.700 4.538 0.162 RESID 33 (K): C 173.000 173.000 176.111 -3.111 RESID 33 (K): CA 56.100 56.100 54.724 1.376 RESID 33 (K): CB 39.100 39.100 34.907 4.193 RESID 33 (K): H 8.560 8.560 8.190 0.370 RESID 34 (M): N 118.300 118.300 120.543 -2.243 RESID 34 (M): HA 4.080 4.080 4.150 -0.070 RESID 34 (M): C 173.800 173.800 175.016 -1.216 RESID 34 (M): CA 59.500 59.500 57.068 2.432 RESID 34 (M): CB 35.700 35.700 33.240 2.460 RESID 34 (M): H 8.370 8.370 7.832 0.538 RESID 35 (A): N 126.000 126.000 126.312 -0.312 RESID 35 (A): HA 5.260 5.260 5.171 0.089 RESID 35 (A): C 176.100 176.100 175.824 0.276 RESID 35 (A): CA 50.600 50.600 50.036 0.564 RESID 35 (A): CB 23.800 23.800 22.538 1.262 RESID 35 (A): H 7.360 7.360 8.469 -1.109 RESID 36 (M): N 117.100 117.100 114.609 2.491 RESID 36 (M): HA 5.280 5.280 5.554 -0.274 RESID 36 (M): C 172.600 172.600 174.740 -2.140 RESID 36 (M): CA 56.100 56.100 52.514 3.586 RESID 36 (M): CB 39.600 39.600 36.524 3.076 RESID 36 (M): H 8.920 8.920 8.790 0.130 RESID 37 (A): N 121.700 121.700 120.760 0.940 RESID 37 (A): HA 5.430 5.430 4.956 0.474 RESID 37 (A): C 175.400 175.400 174.777 0.623 RESID 37 (A): CA 51.200 51.200 51.751 -0.551 RESID 37 (A): CB 24.400 24.400 23.100 1.300 RESID 37 (A): H 8.980 8.980 9.237 -0.257 RESID 38 (R): N 120.400 120.400 121.028 -0.628 RESID 38 (R): HA 5.150 5.150 4.816 0.334 RESID 38 (R): C 174.900 174.900 173.887 1.013 RESID 38 (R): CA 55.200 55.200 54.735 0.465 RESID 38 (R): CB 34.600 34.600 32.840 1.760 RESID 38 (R): H 9.180 9.180 7.986 1.194 RESID 39 (I): N 126.000 126.000 125.872 0.128 RESID 39 (I): HA 4.920 4.920 4.934 -0.014 RESID 39 (I): C 175.100 175.100 174.255 0.845 RESID 39 (I): CA 60.200 60.200 59.224 0.976 RESID 39 (I): CB 41.400 41.400 40.479 0.921 RESID 39 (I): H 8.930 8.930 8.511 0.419 RESID 40 (S): N 121.700 121.700 120.474 1.226 RESID 40 (S): HA 4.630 4.630 4.725 -0.095 RESID 40 (S): CA 57.900 57.900 56.905 0.995 RESID 40 (S): CB 66.300 66.300 66.156 0.145 RESID 40 (S): H 8.780 8.780 7.881 0.899 RESID 41 (F): N 122.300 122.300 121.913 0.387 RESID 41 (F): HA 4.650 4.650 4.731 -0.081 RESID 41 (F): C 175.900 175.900 176.007 -0.107 RESID 41 (F): CA 60.100 60.100 57.538 2.562 RESID 41 (F): CB 40.700 40.700 38.001 2.699 RESID 41 (F): H 9.080 9.080 9.072 0.008 RESID 42 (L): N 125.100 125.100 123.963 1.137 RESID 42 (L): HA 4.630 4.630 4.098 0.532 RESID 42 (L): C 176.400 176.400 177.510 -1.110 RESID 42 (L): CA 55.500 55.500 56.331 -0.831 RESID 42 (L): CB 43.800 43.800 42.367 1.433 RESID 42 (L): H 8.540 8.540 8.064 0.476 RESID 43 (G): N 108.700 108.700 102.936 5.764 RESID 43 (G): C 173.700 173.700 173.759 -0.059 RESID 43 (G): CA 45.900 45.900 44.954 0.946 RESID 43 (G): H 8.310 8.310 7.892 0.418 RESID 44 (E): N 120.300 120.300 120.296 0.004 RESID 44 (E): HA 4.110 4.110 4.199 -0.089 RESID 44 (E): C 177.200 177.200 176.176 1.024 RESID 44 (E): CA 59.600 59.600 59.225 0.375 RESID 44 (E): CB 30.800 30.800 29.808 0.992 RESID 44 (E): H 8.900 8.900 8.950 -0.050 RESID 45 (D): N 115.200 115.200 113.735 1.465 RESID 45 (D): HA 4.870 4.870 4.921 -0.051 RESID 45 (D): C 174.500 174.500 175.993 -1.493 RESID 45 (D): CA 54.800 54.800 53.724 1.076 RESID 45 (D): CB 42.700 42.700 41.032 1.668 RESID 45 (D): H 8.500 8.500 8.277 0.223 RESID 46 (E): N 117.800 117.800 120.420 -2.620 RESID 46 (E): HA 5.570 5.570 4.692 0.878 RESID 46 (E): C 174.800 174.800 174.438 0.362 RESID 46 (E): CA 56.300 56.300 56.230 0.070 RESID 46 (E): CB 35.000 35.000 32.496 2.504 RESID 46 (E): H 7.450 7.450 8.439 -0.989 RESID 47 (L): N 124.200 124.200 124.668 -0.468 RESID 47 (L): HA 4.880 4.880 5.080 -0.200 RESID 47 (L): C 173.900 173.900 175.144 -1.244 RESID 47 (L): CA 55.300 55.300 53.055 2.245 RESID 47 (L): CB 46.100 46.100 45.910 0.190 RESID 47 (L): H 9.160 9.160 9.422 -0.262 RESID 48 (K): N 123.800 123.800 123.257 0.543 RESID 48 (K): HA 4.950 4.950 4.555 0.395 RESID 48 (K): C 174.300 174.300 174.468 -0.168 RESID 48 (K): CA 56.000 56.000 55.500 0.500 RESID 48 (K): CB 35.800 35.800 34.411 1.389 RESID 48 (K): H 9.020 9.020 8.436 0.584 RESID 49 (V): N 126.600 126.600 126.321 0.279 RESID 49 (V): HA 4.610 4.610 4.848 -0.238 RESID 49 (V): C 173.800 173.800 173.985 -0.185 RESID 49 (V): CA 61.300 61.300 59.681 1.619 RESID 49 (V): CB 35.300 35.300 35.308 -0.008 RESID 49 (V): H 8.920 8.920 8.689 0.231 RESID 50 (S): N 120.900 120.900 119.126 1.774 RESID 50 (S): HA 4.860 4.860 4.202 0.658 RESID 50 (S): CA 57.300 57.300 55.813 1.487 RESID 50 (S): CB 65.100 65.100 64.849 0.251 RESID 50 (S): H 8.360 8.360 8.162 0.198 RESID 51 (Y): N 122.000 122.000 122.056 -0.056 RESID 51 (Y): HA 4.850 4.850 5.082 -0.232 RESID 51 (Y): C 176.800 176.800 173.974 2.826 RESID 51 (Y): CA 58.200 58.200 56.064 2.136 RESID 51 (Y): CB 42.600 42.600 41.358 1.242 RESID 51 (Y): H 8.990 8.990 7.761 1.229 RESID 52 (A): N 124.000 124.000 125.451 -1.451 RESID 52 (A): HA 4.870 4.870 4.927 -0.057 RESID 52 (A): C 174.800 174.800 175.281 -0.481 RESID 52 (A): CA 53.000 53.000 50.836 2.164 RESID 52 (A): CB 21.800 21.800 21.222 0.578 RESID 52 (A): H 8.640 8.640 9.463 -0.823 RESID 53 (V): N 124.300 124.300 125.177 -0.877 RESID 53 (V): HA 4.770 4.770 4.667 0.103 RESID 53 (V): C 174.200 174.200 173.963 0.237 RESID 53 (V): CA 59.300 59.300 58.559 0.740 RESID 53 (V): CB 36.500 36.500 34.648 1.852 RESID 53 (V): H 9.120 9.120 8.383 0.737 RESID 54 (P): HA 4.700 4.700 4.552 0.148 RESID 54 (P): CA 64.700 64.700 62.291 2.409 RESID 54 (P): CB 32.900 32.900 32.870 0.030 RESID 55 (K): N 121.100 121.100 119.241 1.859 RESID 55 (K): HA 4.930 4.930 4.677 0.253 RESID 55 (K): CA 54.600 54.600 54.403 0.197 RESID 55 (K): CB 33.400 33.400 33.790 -0.390 RESID 55 (K): H 8.040 8.040 8.192 -0.152 RESID 56 (P): HA 4.280 4.280 4.238 0.042 RESID 56 (P): C 177.200 177.200 176.694 0.506 RESID 56 (P): CA 66.400 66.400 65.001 1.399 RESID 56 (P): CB 32.300 32.300 31.891 0.409 RESID 57 (N): N 114.200 114.200 115.037 -0.837 RESID 57 (N): HA 4.720 4.720 4.815 -0.095 RESID 57 (N): C 174.900 174.900 174.858 0.042 RESID 57 (N): CA 54.000 54.000 52.004 1.996 RESID 57 (N): CB 39.300 39.300 39.057 0.243 RESID 57 (N): H 8.370 8.370 8.080 0.290 RESID 58 (G): N 106.500 106.500 106.744 -0.244 RESID 58 (G): C 172.000 172.000 170.896 1.104 RESID 58 (G): CA 47.000 47.000 44.998 2.002 RESID 58 (G): H 7.810 7.810 8.141 -0.331 RESID 60 (R): N 132.300 132.300 127.448 4.852 RESID 60 (R): HA 4.580 4.580 4.736 -0.156 RESID 60 (R): C 174.000 174.000 174.278 -0.278 RESID 60 (R): CA 56.500 56.500 55.340 1.159 RESID 60 (R): CB 32.400 32.400 32.138 0.262 RESID 60 (R): H 9.120 9.120 8.510 0.610 RESID 61 (K): N 126.200 126.200 124.656 1.544 RESID 61 (K): HA 5.520 5.520 4.994 0.526 RESID 61 (K): C 175.900 175.900 175.025 0.875 RESID 61 (K): CA 56.100 56.100 55.195 0.905 RESID 61 (K): CB 36.100 36.100 35.422 0.678 RESID 61 (K): H 8.500 8.500 8.485 0.015 RESID 62 (W): N 121.900 121.900 125.667 -3.767 RESID 62 (W): HA 4.860 4.860 4.960 -0.100 RESID 62 (W): C 171.900 171.900 173.481 -1.581 RESID 62 (W): CA 57.700 57.700 56.484 1.216 RESID 62 (W): CB 31.300 31.300 30.931 0.368 RESID 62 (W): H 8.070 8.070 8.938 -0.868 RESID 63 (E): N 117.100 117.100 119.499 -2.399 RESID 63 (E): HA 5.610 5.610 4.078 1.532 RESID 63 (E): C 175.500 175.500 174.200 1.300 RESID 63 (E): CA 55.200 55.200 54.097 1.103 RESID 63 (E): CB 35.100 35.100 32.463 2.637 RESID 63 (E): H 8.450 8.450 7.836 0.614 RESID 64 (T): N 117.400 117.400 116.558 0.842 RESID 64 (T): HA 4.600 4.600 4.150 0.450 RESID 64 (T): C 171.800 171.800 172.681 -0.881 RESID 64 (T): CA 63.000 63.000 60.948 2.052 RESID 64 (T): CB 72.700 72.700 72.320 0.380 RESID 64 (T): H 8.980 8.980 7.945 1.035 RESID 65 (T): N 119.100 119.100 120.765 -1.665 RESID 65 (T): HA 5.260 5.260 4.522 0.738 RESID 65 (T): C 173.700 173.700 172.601 1.099 RESID 65 (T): CA 62.300 62.300 62.811 -0.511 RESID 65 (T): CB 71.100 71.100 69.794 1.306 RESID 65 (T): H 8.380 8.380 8.230 0.150 RESID 66 (F): N 123.400 123.400 125.788 -2.388 RESID 66 (F): HA 4.830 4.830 4.678 0.152 RESID 66 (F): C 174.200 174.200 173.641 0.559 RESID 66 (F): CA 58.100 58.100 56.727 1.373 RESID 66 (F): CB 45.600 45.600 42.277 3.323 RESID 66 (F): H 9.590 9.590 9.497 0.093 RESID 67 (K): N 119.700 119.700 121.873 -2.173 RESID 67 (K): HA 5.520 5.520 4.910 0.610 RESID 67 (K): C 176.500 176.500 175.673 0.827 RESID 67 (K): CA 55.500 55.500 54.434 1.066 RESID 67 (K): CB 37.300 37.300 36.007 1.293 RESID 67 (K): H 8.880 8.880 8.930 -0.050 RESID 68 (K): N 129.100 129.100 125.565 3.535 RESID 68 (K): HA 4.880 4.880 4.488 0.392 RESID 68 (K): C 177.400 177.400 176.721 0.679 RESID 68 (K): CA 58.700 58.700 57.533 1.167 RESID 68 (K): CB 35.300 35.300 33.186 2.114 RESID 68 (K): H 8.850 8.850 8.330 0.520 RESID 69 (T): N 118.500 118.500 119.350 -0.850 RESID 69 (T): HA 4.710 4.710 4.640 0.070 RESID 69 (T): C 174.600 174.600 174.184 0.416 RESID 69 (T): CA 61.900 61.900 60.445 1.455 RESID 69 (T): CB 70.800 70.800 71.326 -0.526 RESID 69 (T): H 8.720 8.720 8.774 -0.054 RESID 70 (S): N 111.800 111.800 117.808 -6.008 RESID 70 (S): HA 4.420 4.420 4.624 -0.204 RESID 70 (S): C 174.500 174.500 175.914 -1.414 RESID 70 (S): CA 59.300 59.300 58.221 1.079 RESID 70 (S): CB 64.400 64.400 62.931 1.470 RESID 70 (S): H 8.350 8.350 8.563 -0.213 RESID 71 (D): N 121.100 121.100 122.880 -1.780 RESID 71 (D): HA 4.380 4.380 4.291 0.089 RESID 71 (D): C 175.600 175.600 175.736 -0.136 RESID 71 (D): CA 56.100 56.100 56.910 -0.810 RESID 71 (D): CB 43.000 43.000 40.956 2.044 RESID 71 (D): H 7.960 7.960 7.777 0.183 RESID 72 (D): N 121.000 121.000 117.994 3.006 RESID 72 (D): HA 4.450 4.450 4.724 -0.274 RESID 72 (D): C 175.900 175.900 175.692 0.208 RESID 72 (D): CA 56.100 56.100 53.970 2.130 RESID 72 (D): CB 42.100 42.100 40.667 1.433 RESID 72 (D): H 8.500 8.500 8.037 0.463 RESID 73 (G): N 109.100 109.100 110.978 -1.878 RESID 73 (G): C 172.800 172.800 173.505 -0.705 RESID 73 (G): CA 45.500 45.500 45.334 0.166 RESID 73 (G): H 8.200 8.200 7.924 0.276 RESID 74 (E): N 123.300 123.300 125.398 -2.098 RESID 74 (E): HA 4.770 4.770 4.590 0.180 RESID 74 (E): C 173.600 173.600 174.268 -0.668 RESID 74 (E): CA 55.400 55.400 55.692 -0.292 RESID 74 (E): CB 30.600 30.600 30.379 0.221 RESID 74 (E): H 8.780 8.780 8.218 0.562 RESID 75 (V): N 123.500 123.500 121.992 1.508 RESID 75 (V): HA 5.040 5.040 4.154 0.886 RESID 75 (V): C 174.100 174.100 173.610 0.490 RESID 75 (V): CA 62.500 62.500 60.891 1.609 RESID 75 (V): CB 34.000 34.000 35.862 -1.862 RESID 75 (V): H 7.870 7.870 7.469 0.401 RESID 76 (Y): N 125.000 125.000 121.787 3.213 RESID 76 (Y): HA 5.240 5.240 5.382 -0.142 RESID 76 (Y): C 174.300 174.300 175.301 -1.001 RESID 76 (Y): CA 57.800 57.800 56.049 1.751 RESID 76 (Y): CB 43.700 43.700 41.303 2.397 RESID 76 (Y): H 9.360 9.360 8.310 1.050 RESID 77 (Y): N 120.500 120.500 118.101 2.399 RESID 77 (Y): HA 5.880 5.880 5.678 0.202 RESID 77 (Y): C 174.600 174.600 173.737 0.863 RESID 77 (Y): CA 58.000 58.000 56.192 1.808 RESID 77 (Y): CB 44.600 44.600 42.263 2.337 RESID 77 (Y): H 9.480 9.480 9.428 0.052 RESID 78 (S): N 125.100 125.100 117.786 7.314 RESID 78 (S): HA 4.830 4.830 4.337 0.493 RESID 78 (S): C 174.300 174.300 174.700 -0.400 RESID 78 (S): CA 55.600 55.600 55.029 0.571 RESID 78 (S): CB 64.400 64.400 62.465 1.935 RESID 78 (S): H 8.570 8.570 8.534 0.036 RESID 79 (E): N 130.000 130.000 128.475 1.525 RESID 79 (E): HA 3.980 3.980 4.090 -0.110 RESID 79 (E): C 178.600 178.600 177.182 1.418 RESID 79 (E): CA 60.100 60.100 59.307 0.793 RESID 79 (E): CB 30.500 30.500 29.501 0.999 RESID 79 (E): H 8.670 8.670 8.375 0.295 RESID 80 (E): N 118.900 118.900 116.837 2.063 RESID 80 (E): HA 4.000 4.000 4.119 -0.119 RESID 80 (E): C 177.700 177.700 177.245 0.455 RESID 80 (E): CA 60.000 60.000 58.032 1.968 RESID 80 (E): CB 30.500 30.500 29.191 1.309 RESID 80 (E): H 8.560 8.560 8.634 -0.074 RESID 81 (A): N 117.600 117.600 120.401 -2.801 RESID 81 (A): HA 4.390 4.390 4.539 -0.149 RESID 81 (A): C 176.000 176.000 176.694 -0.694 RESID 81 (A): CA 52.400 52.400 51.650 0.750 RESID 81 (A): CB 20.600 20.600 20.347 0.253 RESID 81 (A): H 7.410 7.410 7.242 0.168 RESID 82 (K): N 118.300 118.300 115.822 2.478 RESID 82 (K): HA 3.870 3.870 3.945 -0.075 RESID 82 (K): C 175.100 175.100 174.347 0.753 RESID 82 (K): CA 57.200 57.200 57.055 0.145 RESID 82 (K): CB 30.300 30.300 29.502 0.798 RESID 82 (K): H 7.830 7.830 8.193 -0.363 RESID 83 (K): N 118.400 118.400 119.523 -1.123 RESID 83 (K): HA 5.440 5.440 5.170 0.270 RESID 83 (K): C 172.400 172.400 174.460 -2.060 RESID 83 (K): CA 55.500 55.500 55.270 0.230 RESID 83 (K): CB 40.100 40.100 37.445 2.655 RESID 83 (K): H 7.150 7.150 7.515 -0.365 RESID 84 (K): N 130.000 130.000 127.923 2.077 RESID 84 (K): HA 5.680 5.680 5.480 0.200 RESID 84 (K): C 174.900 174.900 174.259 0.641 RESID 84 (K): CA 55.700 55.700 54.909 0.791 RESID 84 (K): CB 38.000 38.000 36.843 1.157 RESID 84 (K): H 9.540 9.540 9.114 0.426 RESID 85 (V): N 121.100 121.100 123.612 -2.512 RESID 85 (V): HA 4.980 4.980 5.326 -0.346 RESID 85 (V): C 173.000 173.000 174.064 -1.064 RESID 85 (V): CA 61.400 61.400 59.380 2.020 RESID 85 (V): CB 36.700 36.700 34.849 1.851 RESID 85 (V): H 9.510 9.510 8.740 0.770 RESID 86 (E): N 123.700 123.700 126.371 -2.671 RESID 86 (E): HA 5.320 5.320 4.837 0.483 RESID 86 (E): C 175.800 175.800 175.023 0.777 RESID 86 (E): CA 54.700 54.700 53.870 0.831 RESID 86 (E): CB 34.200 34.200 32.832 1.368 RESID 86 (E): H 8.830 8.830 8.293 0.537 RESID 87 (V): N 125.400 125.400 124.852 0.548 RESID 87 (V): HA 4.170 4.170 4.096 0.074 RESID 87 (V): C 176.000 176.000 174.711 1.289 RESID 87 (V): CA 63.500 63.500 63.939 -0.439 RESID 87 (V): CB 32.000 32.000 31.389 0.612 RESID 87 (V): H 8.760 8.760 9.175 -0.415 RESID 88 (L): N 128.000 128.000 129.367 -1.367 RESID 88 (L): HA 4.390 4.390 4.525 -0.135 RESID 88 (L): C 177.200 177.200 176.498 0.702 RESID 88 (L): CA 57.000 57.000 54.831 2.169 RESID 88 (L): CB 44.200 44.200 42.868 1.332 RESID 88 (L): H 8.990 8.990 8.472 0.518 RESID 89 (D): N 113.900 113.900 116.822 -2.922 RESID 89 (D): HA 4.780 4.780 4.776 0.004 RESID 89 (D): C 173.900 173.900 174.067 -0.167 RESID 89 (D): CA 55.900 55.900 54.833 1.067 RESID 89 (D): CB 46.600 46.600 44.186 2.414 RESID 89 (D): H 7.140 7.140 7.765 -0.625 RESID 90 (T): N 119.500 119.500 119.436 0.064 RESID 90 (T): HA 3.800 3.800 4.601 -0.801 RESID 90 (T): C 169.800 169.800 173.260 -3.460 RESID 90 (T): CA 61.500 61.500 61.862 -0.362 RESID 90 (T): CB 69.200 69.200 70.719 -1.519 RESID 90 (T): H 8.070 8.070 8.330 -0.260 RESID 91 (D): N 122.400 122.400 129.045 -6.645 RESID 91 (D): HA 4.850 4.850 4.517 0.333 RESID 91 (D): C 176.800 176.800 177.146 -0.346 RESID 91 (D): CA 53.900 53.900 54.070 -0.170 RESID 91 (D): CB 41.900 41.900 41.115 0.785 RESID 91 (D): H 6.790 6.790 8.971 -2.181 RESID 92 (Y): N 115.100 115.100 115.201 -0.101 RESID 92 (Y): HA 3.510 3.510 3.962 -0.452 RESID 92 (Y): C 173.900 173.900 174.360 -0.460 RESID 92 (Y): CA 62.300 62.300 59.557 2.743 RESID 92 (Y): CB 36.600 36.600 36.518 0.082 RESID 92 (Y): H 9.420 9.420 8.495 0.925 RESID 93 (K): N 112.300 112.300 116.031 -3.731 RESID 93 (K): HA 4.670 4.670 4.277 0.393 RESID 93 (K): C 175.600 175.600 175.380 0.220 RESID 93 (K): CA 59.500 59.500 56.814 2.686 RESID 93 (K): CB 37.800 37.800 33.384 4.416 RESID 93 (K): H 8.080 8.080 8.243 -0.163 RESID 94 (S): N 120.300 120.300 111.902 8.398 RESID 94 (S): HA 4.820 4.820 4.518 0.302 RESID 94 (S): CA 61.200 61.200 59.236 1.964 RESID 94 (S): CB 68.800 68.800 65.470 3.330 RESID 94 (S): H 11.420 11.420 7.633 3.787 RESID 95 (Y): N 122.700 122.700 115.185 7.515 RESID 95 (Y): HA 6.150 6.150 5.394 0.756 RESID 95 (Y): C 173.500 173.500 173.503 -0.003 RESID 95 (Y): CA 58.600 58.600 56.077 2.523 RESID 95 (Y): CB 42.600 42.600 41.044 1.556 RESID 95 (Y): H 8.490 8.490 7.134 1.356 RESID 96 (A): N 120.900 120.900 121.014 -0.114 RESID 96 (A): HA 4.550 4.550 5.321 -0.771 RESID 96 (A): C 174.700 174.700 175.134 -0.434 RESID 96 (A): CA 53.500 53.500 51.852 1.648 RESID 96 (A): CB 23.700 23.700 22.604 1.096 RESID 96 (A): H 9.010 9.010 8.767 0.243 RESID 97 (V): N 121.700 121.700 122.528 -0.828 RESID 97 (V): HA 5.020 5.020 5.179 -0.159 RESID 97 (V): C 174.300 174.300 174.617 -0.317 RESID 97 (V): CA 63.200 63.200 61.002 2.198 RESID 97 (V): CB 33.600 33.600 32.951 0.649 RESID 97 (V): H 9.310 9.310 8.987 0.323 RESID 98 (I): N 129.600 129.600 124.671 4.929 RESID 98 (I): HA 5.050 5.050 4.637 0.413 RESID 98 (I): C 174.000 174.000 174.402 -0.402 RESID 98 (I): CA 59.200 59.200 59.672 -0.472 RESID 98 (I): CB 42.700 42.700 42.165 0.535 RESID 98 (I): H 9.550 9.550 8.236 1.314 RESID 99 (Y): N 128.100 128.100 126.723 1.377 RESID 99 (Y): HA 5.260 5.260 4.799 0.461 RESID 99 (Y): C 173.700 173.700 174.177 -0.477 RESID 99 (Y): CA 57.700 57.700 57.244 0.456 RESID 99 (Y): CB 42.200 42.200 39.481 2.719 RESID 99 (Y): H 9.550 9.550 8.163 1.387 RESID 100 (A): N 134.400 134.400 131.382 3.018 RESID 100 (A): HA 5.720 5.720 5.543 0.177 RESID 100 (A): C 175.500 175.500 175.709 -0.209 RESID 100 (A): CA 51.400 51.400 49.865 1.535 RESID 100 (A): CB 24.900 24.900 21.593 3.307 RESID 100 (A): H 9.610 9.610 8.530 1.080 RESID 101 (T): N 116.200 116.200 117.204 -1.004 RESID 101 (T): HA 5.450 5.450 4.816 0.634 RESID 101 (T): C 173.600 173.600 172.959 0.641 RESID 101 (T): CA 62.000 62.000 61.344 0.656 RESID 101 (T): CB 73.100 73.100 71.173 1.927 RESID 101 (T): H 9.430 9.430 8.741 0.689 RESID 102 (R): N 125.700 125.700 129.373 -3.673 RESID 102 (R): HA 5.210 5.210 5.326 -0.116 RESID 102 (R): C 173.900 173.900 173.589 0.311 RESID 102 (R): CA 55.500 55.500 54.539 0.961 RESID 102 (R): CB 36.100 36.100 34.210 1.890 RESID 102 (R): H 8.970 8.970 8.200 0.770 RESID 103 (V): N 122.100 122.100 126.242 -4.142 RESID 103 (V): HA 4.770 4.770 4.656 0.114 RESID 103 (V): C 175.700 175.700 173.801 1.899 RESID 103 (V): CA 62.400 62.400 61.215 1.185 RESID 103 (V): CB 33.400 33.400 33.913 -0.513 RESID 103 (V): H 7.870 7.870 8.110 -0.240 RESID 104 (K): N 130.100 130.100 127.795 2.305 RESID 104 (K): HA 4.460 4.460 4.495 -0.035 RESID 104 (K): C 175.400 175.400 175.987 -0.587 RESID 104 (K): CA 56.000 56.000 54.413 1.587 RESID 104 (K): CB 36.400 36.400 34.443 1.957 RESID 104 (K): H 8.980 8.980 8.553 0.427 RESID 106 (G): N 136.200 136.200 111.636 24.564 RESID 106 (G): CA 46.400 46.400 45.007 1.393 RESID 106 (G): H 8.330 8.330 8.393 -0.063 RESID 107 (R): N 121.300 121.300 121.801 -0.501 RESID 107 (R): HA 4.670 4.670 4.702 -0.032 RESID 107 (R): C 174.500 174.500 174.471 0.029 RESID 107 (R): CA 55.400 55.400 54.883 0.517 RESID 107 (R): CB 33.200 33.200 32.853 0.347 RESID 107 (R): H 7.880 7.880 7.937 -0.057 RESID 108 (T): N 118.800 118.800 117.938 0.862 RESID 108 (T): HA 4.490 4.490 4.793 -0.303 RESID 108 (T): C 173.400 173.400 173.787 -0.387 RESID 108 (T): CA 64.100 64.100 61.758 2.341 RESID 108 (T): CB 69.800 69.800 70.694 -0.894 RESID 108 (T): H 8.650 8.650 8.337 0.313 RESID 109 (L): N 128.900 128.900 122.820 6.080 RESID 109 (L): HA 4.730 4.730 5.123 -0.393 RESID 109 (L): C 175.700 175.700 174.251 1.449 RESID 109 (L): CA 54.300 54.300 54.489 -0.189 RESID 109 (L): CB 46.500 46.500 45.751 0.749 RESID 109 (L): H 9.220 9.220 8.331 0.889 RESID 110 (H): N 116.200 116.200 115.612 0.588 RESID 110 (H): HA 6.040 6.040 5.325 0.715 RESID 110 (H): C 175.300 175.300 174.067 1.233 RESID 110 (H): CA 55.300 55.300 53.658 1.642 RESID 110 (H): CB 34.500 34.500 32.853 1.647 RESID 110 (H): H 8.490 8.490 8.176 0.314 RESID 111 (M): N 123.400 123.400 115.043 8.357 RESID 111 (M): HA 4.550 4.550 4.708 -0.158 RESID 111 (M): C 174.000 174.000 173.967 0.033 RESID 111 (M): CA 56.600 56.600 54.292 2.308 RESID 111 (M): CB 37.800 37.800 36.884 0.916 RESID 111 (M): H 9.090 9.090 8.632 0.458 RESID 112 (M): N 122.900 122.900 118.313 4.587 RESID 112 (M): HA 5.670 5.670 5.255 0.415 RESID 112 (M): C 175.400 175.400 175.811 -0.411 RESID 112 (M): CA 55.100 55.100 53.835 1.265 RESID 112 (M): CB 37.200 37.200 34.331 2.869 RESID 112 (M): H 9.120 9.120 8.468 0.652 RESID 113 (R): N 119.500 119.500 123.948 -4.448 RESID 113 (R): HA 5.050 5.050 4.891 0.159 RESID 113 (R): C 173.800 173.800 173.534 0.266 RESID 113 (R): CA 56.000 56.000 54.936 1.064 RESID 113 (R): CB 38.600 38.600 34.229 4.371 RESID 113 (R): H 9.390 9.390 8.597 0.793 RESID 114 (L): N 124.400 124.400 129.172 -4.772 RESID 114 (L): HA 5.030 5.030 5.641 -0.611 RESID 114 (L): C 174.200 174.200 174.583 -0.383 RESID 114 (L): CA 54.100 54.100 53.203 0.896 RESID 114 (L): CB 43.900 43.900 45.342 -1.442 RESID 114 (L): H 8.020 8.020 9.294 -1.274 RESID 115 (Y): N 126.000 126.000 127.899 -1.899 RESID 115 (Y): HA 5.800 5.800 5.716 0.084 RESID 115 (Y): C 176.500 176.500 173.553 2.947 RESID 115 (Y): CA 58.000 58.000 54.720 3.280 RESID 115 (Y): CB 42.900 42.900 42.395 0.505 RESID 115 (Y): H 9.540 9.540 8.795 0.745 RESID 116 (S): N 113.200 113.200 114.854 -1.654 RESID 116 (S): HA 5.840 5.840 4.792 1.048 RESID 116 (S): C 175.400 175.400 174.092 1.308 RESID 116 (S): CA 56.600 56.600 55.076 1.524 RESID 116 (S): CB 67.700 67.700 65.616 2.084 RESID 116 (S): H 9.930 9.930 8.857 1.073 RESID 117 (R): N 130.500 130.500 125.548 4.952 RESID 117 (R): HA 3.680 3.680 4.082 -0.402 RESID 117 (R): C 175.400 175.400 176.253 -0.853 RESID 117 (R): CA 58.300 58.300 56.328 1.972 RESID 117 (R): CB 32.500 32.500 30.424 2.075 RESID 117 (R): H 8.350 8.350 8.063 0.287 RESID 118 (S): N 111.300 111.300 112.087 -0.787 RESID 118 (S): HA 4.990 4.990 4.696 0.294 RESID 118 (S): C 173.400 173.400 171.928 1.472 RESID 118 (S): CA 54.800 54.800 55.251 -0.451 RESID 118 (S): CB 65.800 65.800 65.026 0.774 RESID 118 (S): H 7.980 7.980 7.309 0.671 RESID 119 (P): HA 3.970 3.970 4.165 -0.195 RESID 119 (P): C 175.500 175.500 175.792 -0.292 RESID 119 (P): CA 65.100 65.100 63.343 1.758 RESID 119 (P): CB 32.200 32.200 31.514 0.686 RESID 120 (E): N 117.500 117.500 117.733 -0.233 RESID 120 (E): HA 4.260 4.260 4.587 -0.327 RESID 120 (E): C 174.500 174.500 175.467 -0.967 RESID 120 (E): CA 55.800 55.800 54.532 1.268 RESID 120 (E): CB 29.700 29.700 32.464 -2.764 RESID 120 (E): H 7.410 7.410 7.928 -0.518 RESID 121 (V): N 124.900 124.900 121.412 3.488 RESID 121 (V): HA 4.140 4.140 4.282 -0.142 RESID 121 (V): C 174.400 174.400 175.691 -1.291 RESID 121 (V): CA 61.700 61.700 61.470 0.230 RESID 121 (V): CB 34.100 34.100 32.366 1.734 RESID 121 (V): H 7.900 7.900 8.497 -0.597 RESID 122 (S): N 124.500 124.500 124.831 -0.331 RESID 122 (S): HA 4.750 4.750 4.986 -0.236 RESID 122 (S): CA 57.300 57.300 55.481 1.819 RESID 122 (S): CB 64.500 64.500 63.981 0.519 RESID 122 (S): H 8.680 8.680 8.460 0.220 RESID 123 (P): C 175.600 175.600 177.938 -2.338 RESID 123 (P): CA 65.900 65.900 64.857 1.043 RESID 124 (A): N 120.100 120.100 120.640 -0.540 RESID 124 (A): HA 4.070 4.070 4.108 -0.038 RESID 124 (A): C 179.900 179.900 179.168 0.732 RESID 124 (A): CA 55.800 55.800 54.736 1.064 RESID 124 (A): CB 19.100 19.100 17.991 1.109 RESID 124 (A): H 8.030 8.030 8.395 -0.365 RESID 125 (A): N 121.100 121.100 120.388 0.712 RESID 125 (A): HA 3.430 3.430 3.037 0.393 RESID 125 (A): C 179.200 179.200 179.678 -0.478 RESID 125 (A): CA 55.600 55.600 54.569 1.031 RESID 125 (A): CB 19.200 19.200 18.080 1.120 RESID 125 (A): H 7.510 7.510 7.463 0.047 RESID 126 (T): N 113.200 113.200 114.086 -0.886 RESID 126 (T): HA 4.150 4.150 3.969 0.181 RESID 126 (T): C 176.100 176.100 176.496 -0.396 RESID 126 (T): CA 68.900 68.900 65.841 3.059 RESID 126 (T): CB 67.700 67.700 68.819 -1.119 RESID 126 (T): H 7.820 7.820 7.526 0.294 RESID 127 (A): N 123.100 123.100 124.949 -1.849 RESID 127 (A): HA 4.080 4.080 4.104 -0.024 RESID 127 (A): C 181.100 181.100 178.842 2.258 RESID 127 (A): CA 56.200 56.200 55.053 1.147 RESID 127 (A): CB 18.700 18.700 18.433 0.267 RESID 127 (A): H 7.900 7.900 7.907 -0.007 RESID 128 (I): N 120.900 120.900 119.879 1.021 RESID 128 (I): HA 3.740 3.740 3.766 -0.026 RESID 128 (I): C 177.300 177.300 176.949 0.351 RESID 128 (I): CA 65.600 65.600 63.330 2.271 RESID 128 (I): CB 39.400 39.400 36.870 2.530 RESID 128 (I): H 7.640 7.640 8.330 -0.690 RESID 129 (F): N 120.300 120.300 119.399 0.901 RESID 129 (F): HA 4.010 4.010 4.002 0.008 RESID 129 (F): C 176.100 176.100 177.066 -0.966 RESID 129 (F): CA 63.300 63.300 62.169 1.131 RESID 129 (F): CB 40.900 40.900 39.063 1.837 RESID 129 (F): H 8.250 8.250 7.725 0.525 RESID 130 (R): N 116.300 116.300 119.384 -3.084 RESID 130 (R): HA 3.560 3.560 3.994 -0.434 RESID 130 (R): C 179.400 179.400 178.316 1.084 RESID 130 (R): CA 61.100 61.100 59.119 1.981 RESID 130 (R): CB 30.600 30.600 30.349 0.252 RESID 130 (R): H 8.650 8.650 7.802 0.848 RESID 131 (K): N 122.200 122.200 119.538 2.662 RESID 131 (K): HA 4.030 4.030 3.918 0.112 RESID 131 (K): C 179.300 179.300 179.179 0.121 RESID 131 (K): CA 60.500 60.500 59.815 0.686 RESID 131 (K): CB 33.200 33.200 32.251 0.949 RESID 131 (K): H 8.020 8.020 7.795 0.225 RESID 132 (L): N 120.300 120.300 116.368 3.932 RESID 132 (L): HA 3.930 3.930 4.162 -0.232 RESID 132 (L): C 179.600 179.600 178.953 0.647 RESID 132 (L): CA 58.600 58.600 57.663 0.937 RESID 132 (L): CB 42.500 42.500 41.117 1.383 RESID 132 (L): H 8.450 8.450 7.354 1.096 RESID 133 (A): N 122.400 122.400 121.207 1.193 RESID 133 (A): HA 3.970 3.970 3.520 0.450 RESID 133 (A): C 180.400 180.400 179.325 1.075 RESID 133 (A): CA 56.000 56.000 54.336 1.664 RESID 133 (A): CB 16.900 16.900 16.866 0.034 RESID 133 (A): H 8.750 8.750 7.289 1.461 RESID 134 (G): N 107.400 107.400 105.881 1.519 RESID 134 (G): C 178.200 178.200 176.293 1.907 RESID 134 (G): CA 48.100 48.100 46.818 1.282 RESID 134 (G): H 8.130 8.130 8.574 -0.444 RESID 135 (E): N 121.900 121.900 121.076 0.824 RESID 135 (E): HA 4.050 4.050 4.150 -0.100 RESID 135 (E): C 177.400 177.400 177.458 -0.058 RESID 135 (E): CA 59.300 59.300 58.010 1.290 RESID 135 (E): CB 30.400 30.400 29.474 0.926 RESID 135 (E): H 7.730 7.730 7.604 0.126 RESID 136 (R): N 118.000 118.000 116.095 1.905 RESID 136 (R): HA 4.150 4.150 4.459 -0.309 RESID 136 (R): C 173.500 173.500 175.177 -1.677 RESID 136 (R): CA 55.800 55.800 55.374 0.426 RESID 136 (R): CB 28.900 28.900 30.327 -1.427 RESID 136 (R): H 7.130 7.130 7.364 -0.234 RESID 137 (N): N 109.600 109.600 115.338 -5.738 RESID 137 (N): HA 4.150 4.150 4.434 -0.284 RESID 137 (N): C 174.200 174.200 174.815 -0.615 RESID 137 (N): CA 56.000 56.000 54.119 1.881 RESID 137 (N): CB 37.200 37.200 36.872 0.328 RESID 137 (N): H 7.560 7.560 8.353 -0.793 RESID 138 (Y): N 118.600 118.600 116.695 1.905 RESID 138 (Y): HA 5.290 5.290 4.837 0.453 RESID 138 (Y): C 175.900 175.900 175.018 0.882 RESID 138 (Y): CA 57.700 57.700 56.388 1.312 RESID 138 (Y): CB 37.600 37.600 39.897 -2.297 RESID 138 (Y): H 8.020 8.020 8.029 -0.009 RESID 139 (T): N 115.000 115.000 110.527 4.473 RESID 139 (T): HA 4.420 4.420 4.077 0.343 RESID 139 (T): C 175.500 175.500 175.160 0.340 RESID 139 (T): CA 61.400 61.400 59.097 2.303 RESID 139 (T): CB 71.400 71.400 72.020 -0.620 RESID 139 (T): H 7.740 7.740 8.076 -0.336 RESID 140 (D): N 117.900 117.900 124.168 -6.268 RESID 140 (D): HA 4.260 4.260 4.178 0.082 RESID 140 (D): C 178.400 178.400 178.004 0.396 RESID 140 (D): CA 59.000 59.000 58.080 0.920 RESID 140 (D): CB 41.800 41.800 40.371 1.429 RESID 140 (D): H 8.630 8.630 8.691 -0.061 RESID 141 (E): N 116.800 116.800 117.334 -0.534 RESID 141 (E): HA 4.270 4.270 4.091 0.179 RESID 141 (E): C 176.200 176.200 177.867 -1.667 RESID 141 (E): CA 59.100 59.100 58.182 0.918 RESID 141 (E): CB 30.100 30.100 29.178 0.922 RESID 141 (E): H 8.500 8.500 8.024 0.476 RESID 142 (M): N 117.400 117.400 115.711 1.689 RESID 142 (M): HA 4.490 4.490 4.381 0.109 RESID 142 (M): C 172.900 172.900 176.023 -3.123 RESID 142 (M): CA 57.100 57.100 57.406 -0.306 RESID 142 (M): CB 33.400 33.400 33.824 -0.424 RESID 142 (M): H 7.960 7.960 7.832 0.128 RESID 143 (V): N 116.800 116.800 118.221 -1.421 RESID 143 (V): HA 4.790 4.790 4.695 0.095 RESID 143 (V): C 175.600 175.600 174.001 1.599 RESID 143 (V): CA 62.200 62.200 59.743 2.457 RESID 143 (V): CB 34.500 34.500 34.390 0.110 RESID 143 (V): H 7.120 7.120 7.938 -0.818 RESID 144 (A): N 131.000 131.000 132.660 -1.660 RESID 144 (A): HA 4.810 4.810 4.818 -0.008 RESID 144 (A): C 175.800 175.800 175.752 0.048 RESID 144 (A): CA 51.500 51.500 50.686 0.814 RESID 144 (A): CB 22.600 22.600 20.931 1.669 RESID 144 (A): H 9.600 9.600 8.534 1.066 RESID 145 (M): N 122.400 122.400 125.503 -3.103 RESID 145 (M): HA 4.890 4.890 4.923 -0.033 RESID 145 (M): C 176.900 176.900 174.976 1.924 RESID 145 (M): CA 54.000 54.000 55.776 -1.776 RESID 145 (M): CB 30.100 30.100 34.034 -3.934 RESID 145 (M): H 8.630 8.630 8.576 0.054 RESID 146 (L): N 125.400 125.400 126.637 -1.237 RESID 146 (L): HA 4.540 4.540 4.861 -0.321 RESID 146 (L): C 174.500 174.500 174.844 -0.344 RESID 146 (L): CA 53.900 53.900 51.600 2.300 RESID 146 (L): CB 42.800 42.800 43.815 -1.015 RESID 146 (L): H 7.880 7.880 8.483 -0.603 RESID 147 (P): HA 4.580 4.580 4.720 -0.140 RESID 147 (P): C 176.200 176.200 177.040 -0.840 RESID 147 (P): CA 63.300 63.300 62.304 0.996 RESID 147 (P): CB 33.600 33.600 33.100 0.500 RESID 148 (R): N 120.700 120.700 118.611 2.089 RESID 148 (R): HA 4.270 4.270 4.096 0.174 RESID 148 (R): C 175.500 175.500 176.217 -0.717 RESID 148 (R): CA 58.300 58.300 58.075 0.225 RESID 148 (R): CB 32.400 32.400 30.158 2.242 RESID 148 (R): H 8.540 8.540 8.603 -0.063 RESID 149 (Q): N 115.000 115.000 118.955 -3.955 RESID 149 (Q): HA 4.720 4.720 4.183 0.537 RESID 149 (Q): C 174.300 174.300 175.476 -1.176 RESID 149 (Q): CA 55.900 55.900 56.793 -0.893 RESID 149 (Q): CB 29.700 29.700 28.823 0.877 RESID 149 (Q): H 7.770 7.770 7.927 -0.157 RESID 150 (E): N 117.800 117.800 121.549 -3.749 RESID 150 (E): HA 4.470 4.470 4.589 -0.119 RESID 150 (E): C 175.800 175.800 175.439 0.361 RESID 150 (E): CA 56.300 56.300 54.895 1.405 RESID 150 (E): CB 32.400 32.400 31.875 0.525 RESID 150 (E): H 8.570 8.570 8.450 0.120 RESID 151 (E): N 119.200 119.200 120.879 -1.679 RESID 151 (E): HA 4.260 4.260 4.482 -0.222 RESID 151 (E): C 176.000 176.000 175.769 0.231 RESID 151 (E): CA 59.500 59.500 56.822 2.678 RESID 151 (E): CB 32.200 32.200 30.515 1.685 RESID 151 (E): H 8.000 8.000 8.839 -0.839 RESID 152 (C): N 122.100 122.100 117.839 4.261 RESID 152 (C): HA 5.140 5.140 4.959 0.181 RESID 152 (C): C 172.800 172.800 173.369 -0.569 RESID 152 (C): CA 54.000 54.000 57.985 -3.985 RESID 152 (C): CB 34.900 34.900 30.582 4.318 RESID 152 (C): H 9.620 9.620 8.056 1.564 RESID 153 (T): N 118.000 118.000 113.892 4.108 RESID 153 (T): HA 4.860 4.860 4.757 0.103 RESID 153 (T): C 173.000 173.000 173.704 -0.704 RESID 153 (T): CA 59.800 59.800 60.575 -0.775 RESID 153 (T): CB 72.500 72.500 70.785 1.715 RESID 153 (T): H 8.490 8.490 8.194 0.296 RESID 154 (V): N 114.900 114.900 119.119 -4.219 RESID 154 (V): HA 4.120 4.120 4.299 -0.179 RESID 154 (V): C 175.500 175.500 175.041 0.459 RESID 154 (V): CA 62.000 62.000 61.888 0.112 RESID 154 (V): CB 33.100 33.100 32.715 0.385 RESID 154 (V): H 6.920 6.920 8.050 -1.130 RESID 155 (D): N 124.100 124.100 120.861 3.239 RESID 155 (D): HA 4.490 4.490 4.614 -0.124 RESID 155 (D): C 175.800 175.800 176.997 -1.197 RESID 155 (D): CA 55.700 55.700 53.682 2.018 RESID 155 (D): CB 42.300 42.300 42.460 -0.160 RESID 155 (D): H 8.390 8.390 8.163 0.227 RESID 156 (E): N 121.000 121.000 120.586 0.414 RESID 156 (E): HA 4.170 4.170 4.146 0.024 RESID 156 (E): C 175.400 175.400 176.501 -1.101 RESID 156 (E): CA 57.500 57.500 57.903 -0.403 RESID 156 (E): CB 31.400 31.400 29.544 1.855 RESID 156 (E): H 8.450 8.450 8.596 -0.146 N HA C CA CB H RESID 5 (D): -1.543 -0.032 -0.841 0.651 1.060 -0.492 RESID 6 (R): -3.614 ----- 0.067 0.711 1.302 -0.142 RESID 7 (S): -1.976 ----- ----- 0.529 0.923 -0.068 RESID 8 (E): -0.056 0.245 -0.592 -0.025 1.086 0.515 RESID 9 (I): -5.134 0.525 -0.196 1.324 1.885 0.280 RESID 10 (A): -1.394 -0.499 0.409 0.242 1.204 -0.785 RESID 11 (G): -1.810 ----- 0.005 0.275 ----- 0.402 RESID 12 (K): 0.380 -0.077 0.995 1.989 0.289 1.096 RESID 13 (W): -1.304 -0.523 -1.442 1.690 4.160 -0.305 RESID 14 (Y): -5.301 0.091 0.366 1.515 0.940 0.565 RESID 15 (V): -1.924 -0.391 0.037 0.272 0.277 0.189 RESID 16 (V): -5.642 0.111 2.181 1.321 0.725 -0.466 RESID 17 (A): 1.860 0.101 -0.097 0.794 2.752 0.072 RESID 18 (L): -5.139 0.084 2.055 -0.074 3.135 0.519 RESID 19 (A): -4.532 -0.368 -2.054 2.744 0.344 -0.837 RESID 20 (S): 1.169 -0.667 -2.189 -0.818 -1.875 -0.818 RESID 21 (N): -0.772 0.379 1.501 -0.750 -0.315 -0.551 RESID 22 (T): -4.985 0.311 -0.060 2.099 2.448 0.363 RESID 23 (E): -7.575 0.918 1.361 2.069 0.864 0.324 RESID 24 (F): 0.605 -0.188 -1.932 2.682 2.939 1.994 RESID 25 (F): -0.479 -0.365 -0.657 0.707 1.002 -0.217 RESID 26 (L): -2.145 -0.479 0.636 0.293 0.867 0.660 RESID 27 (R): -2.996 0.156 0.611 -0.115 2.138 -0.508 RESID 28 (E): -1.680 0.132 -0.689 -1.750 1.080 0.027 RESID 29 (K): 0.236 0.135 -0.435 1.409 -0.785 -0.534 RESID 30 (D): 1.973 -0.113 -0.244 1.135 -0.379 0.536 RESID 31 (K): 0.876 0.096 0.135 0.364 1.393 0.024 RESID 32 (M): 3.231 -0.100 1.493 2.934 -0.625 -0.204 RESID 33 (K): 2.669 0.162 -3.111 1.376 4.193 0.370 RESID 34 (M): -2.243 -0.070 -1.216 2.432 2.460 0.538 RESID 35 (A): -0.312 0.089 0.276 0.564 1.262 -1.109 RESID 36 (M): 2.491 -0.274 -2.140 3.586 3.076 0.130 RESID 37 (A): 0.940 0.474 0.623 -0.551 1.300 -0.257 RESID 38 (R): -0.628 0.334 1.013 0.465 1.760 1.194 RESID 39 (I): 0.128 -0.014 0.845 0.976 0.921 0.419 RESID 40 (S): 1.226 -0.095 ----- 0.995 0.145 0.899 RESID 41 (F): 0.387 -0.081 -0.107 2.562 2.699 0.008 RESID 42 (L): 1.137 0.532 -1.110 -0.831 1.433 0.476 RESID 43 (G): 5.764 ----- -0.059 0.946 ----- 0.418 RESID 44 (E): 0.004 -0.089 1.024 0.375 0.992 -0.050 RESID 45 (D): 1.465 -0.051 -1.493 1.076 1.668 0.223 RESID 46 (E): -2.620 0.878 0.362 0.070 2.504 -0.989 RESID 47 (L): -0.468 -0.200 -1.244 2.245 0.190 -0.262 RESID 48 (K): 0.543 0.395 -0.168 0.500 1.389 0.584 RESID 49 (V): 0.279 -0.238 -0.185 1.619 -0.008 0.231 RESID 50 (S): 1.774 0.658 ----- 1.487 0.251 0.198 RESID 51 (Y): -0.056 -0.232 2.826 2.136 1.242 1.229 RESID 52 (A): -1.451 -0.057 -0.481 2.164 0.578 -0.823 RESID 53 (V): -0.877 0.103 0.237 0.740 1.852 0.737 RESID 54 (P): ----- 0.148 ----- 2.409 0.030 ----- RESID 55 (K): 1.859 0.253 ----- 0.197 -0.390 -0.152 RESID 56 (P): ----- 0.042 0.506 1.399 0.409 ----- RESID 57 (N): -0.837 -0.095 0.042 1.996 0.243 0.290 RESID 58 (G): -0.244 ----- 1.104 2.002 ----- -0.331 RESID 60 (R): 4.852 -0.156 -0.278 1.159 0.262 0.610 RESID 61 (K): 1.544 0.526 0.875 0.905 0.678 0.015 RESID 62 (W): -3.767 -0.100 -1.581 1.216 0.368 -0.868 RESID 63 (E): -2.399 1.532 1.300 1.103 2.637 0.614 RESID 64 (T): 0.842 0.450 -0.881 2.052 0.380 1.035 RESID 65 (T): -1.665 0.738 1.099 -0.511 1.306 0.150 RESID 66 (F): -2.388 0.152 0.559 1.373 3.323 0.093 RESID 67 (K): -2.173 0.610 0.827 1.066 1.293 -0.050 RESID 68 (K): 3.535 0.392 0.679 1.167 2.114 0.520 RESID 69 (T): -0.850 0.070 0.416 1.455 -0.526 -0.054 RESID 70 (S): -6.008 -0.204 -1.414 1.079 1.470 -0.213 RESID 71 (D): -1.780 0.089 -0.136 -0.810 2.044 0.183 RESID 72 (D): 3.006 -0.274 0.208 2.130 1.433 0.463 RESID 73 (G): -1.878 ----- -0.705 0.166 ----- 0.276 RESID 74 (E): -2.098 0.180 -0.668 -0.292 0.221 0.562 RESID 75 (V): 1.508 0.886 0.490 1.609 -1.862 0.401 RESID 76 (Y): 3.213 -0.142 -1.001 1.751 2.397 1.050 RESID 77 (Y): 2.399 0.202 0.863 1.808 2.337 0.052 RESID 78 (S): 7.314 0.493 -0.400 0.571 1.935 0.036 RESID 79 (E): 1.525 -0.110 1.418 0.793 0.999 0.295 RESID 80 (E): 2.063 -0.119 0.455 1.968 1.309 -0.074 RESID 81 (A): -2.801 -0.149 -0.694 0.750 0.253 0.168 RESID 82 (K): 2.478 -0.075 0.753 0.145 0.798 -0.363 RESID 83 (K): -1.123 0.270 -2.060 0.230 2.655 -0.365 RESID 84 (K): 2.077 0.200 0.641 0.791 1.157 0.426 RESID 85 (V): -2.512 -0.346 -1.064 2.020 1.851 0.770 RESID 86 (E): -2.671 0.483 0.777 0.831 1.368 0.537 RESID 87 (V): 0.548 0.074 1.289 -0.439 0.612 -0.415 RESID 88 (L): -1.367 -0.135 0.702 2.169 1.332 0.518 RESID 89 (D): -2.922 0.004 -0.167 1.067 2.414 -0.625 RESID 90 (T): 0.064 -0.801 -3.460 -0.362 -1.519 -0.260 RESID 91 (D): -6.645 0.333 -0.346 -0.170 0.785 -2.181 RESID 92 (Y): -0.101 -0.452 -0.460 2.743 0.082 0.925 RESID 93 (K): -3.731 0.393 0.220 2.686 4.416 -0.163 RESID 94 (S): 8.398 0.302 ----- 1.964 3.330 3.787 RESID 95 (Y): 7.515 0.756 -0.003 2.523 1.556 1.356 RESID 96 (A): -0.114 -0.771 -0.434 1.648 1.096 0.243 RESID 97 (V): -0.828 -0.159 -0.317 2.198 0.649 0.323 RESID 98 (I): 4.929 0.413 -0.402 -0.472 0.535 1.314 RESID 99 (Y): 1.377 0.461 -0.477 0.456 2.719 1.387 RESID 100 (A): 3.018 0.177 -0.209 1.535 3.307 1.080 RESID 101 (T): -1.004 0.634 0.641 0.656 1.927 0.689 RESID 102 (R): -3.673 -0.116 0.311 0.961 1.890 0.770 RESID 103 (V): -4.142 0.114 1.899 1.185 -0.513 -0.240 RESID 104 (K): 2.305 -0.035 -0.587 1.587 1.957 0.427 RESID 106 (G): 24.564 ----- ----- 1.393 ----- -0.063 RESID 107 (R): -0.501 -0.032 0.029 0.517 0.347 -0.057 RESID 108 (T): 0.862 -0.303 -0.387 2.341 -0.894 0.313 RESID 109 (L): 6.080 -0.393 1.449 -0.189 0.749 0.889 RESID 110 (H): 0.588 0.715 1.233 1.642 1.647 0.314 RESID 111 (M): 8.357 -0.158 0.033 2.308 0.916 0.458 RESID 112 (M): 4.587 0.415 -0.411 1.265 2.869 0.652 RESID 113 (R): -4.448 0.159 0.266 1.064 4.371 0.793 RESID 114 (L): -4.772 -0.611 -0.383 0.896 -1.442 -1.274 RESID 115 (Y): -1.899 0.084 2.947 3.280 0.505 0.745 RESID 116 (S): -1.654 1.048 1.308 1.524 2.084 1.073 RESID 117 (R): 4.952 -0.402 -0.853 1.972 2.075 0.287 RESID 118 (S): -0.787 0.294 1.472 -0.451 0.774 0.671 RESID 119 (P): ----- -0.195 -0.292 1.758 0.686 ----- RESID 120 (E): -0.233 -0.327 -0.967 1.268 -2.764 -0.518 RESID 121 (V): 3.488 -0.142 -1.291 0.230 1.734 -0.597 RESID 122 (S): -0.331 -0.236 ----- 1.819 0.519 0.220 RESID 123 (P): ----- ----- -2.338 1.043 ----- ----- RESID 124 (A): -0.540 -0.038 0.732 1.064 1.109 -0.365 RESID 125 (A): 0.712 0.393 -0.478 1.031 1.120 0.047 RESID 126 (T): -0.886 0.181 -0.396 3.059 -1.119 0.294 RESID 127 (A): -1.849 -0.024 2.258 1.147 0.267 -0.007 RESID 128 (I): 1.021 -0.026 0.351 2.271 2.530 -0.690 RESID 129 (F): 0.901 0.008 -0.966 1.131 1.837 0.525 RESID 130 (R): -3.084 -0.434 1.084 1.981 0.252 0.848 RESID 131 (K): 2.662 0.112 0.121 0.686 0.949 0.225 RESID 132 (L): 3.932 -0.232 0.647 0.937 1.383 1.096 RESID 133 (A): 1.193 0.450 1.075 1.664 0.034 1.461 RESID 134 (G): 1.519 ----- 1.907 1.282 ----- -0.444 RESID 135 (E): 0.824 -0.100 -0.058 1.290 0.926 0.126 RESID 136 (R): 1.905 -0.309 -1.677 0.426 -1.427 -0.234 RESID 137 (N): -5.738 -0.284 -0.615 1.881 0.328 -0.793 RESID 138 (Y): 1.905 0.453 0.882 1.312 -2.297 -0.009 RESID 139 (T): 4.473 0.343 0.340 2.303 -0.620 -0.336 RESID 140 (D): -6.268 0.082 0.396 0.920 1.429 -0.061 RESID 141 (E): -0.534 0.179 -1.667 0.918 0.922 0.476 RESID 142 (M): 1.689 0.109 -3.123 -0.306 -0.424 0.128 RESID 143 (V): -1.421 0.095 1.599 2.457 0.110 -0.818 RESID 144 (A): -1.660 -0.008 0.048 0.814 1.669 1.066 RESID 145 (M): -3.103 -0.033 1.924 -1.776 -3.934 0.054 RESID 146 (L): -1.237 -0.321 -0.344 2.300 -1.015 -0.603 RESID 147 (P): ----- -0.140 -0.840 0.996 0.500 ----- RESID 148 (R): 2.089 0.174 -0.717 0.225 2.242 -0.063 RESID 149 (Q): -3.955 0.537 -1.176 -0.893 0.877 -0.157 RESID 150 (E): -3.749 -0.119 0.361 1.405 0.525 0.120 RESID 151 (E): -1.679 -0.222 0.231 2.678 1.685 -0.839 RESID 152 (C): 4.261 0.181 -0.569 -3.985 4.318 1.564 RESID 153 (T): 4.108 0.103 -0.704 -0.775 1.715 0.296 RESID 154 (V): -4.219 -0.179 0.459 0.112 0.385 -1.130 RESID 155 (D): 3.239 -0.124 -1.197 2.018 -0.160 0.227 RESID 156 (E): 0.414 0.024 -1.101 -0.403 1.855 -0.146 DATA CS_STAT_INFO N RMS: 3.667 ppm Count: 145 Average Difference: -0.020 +/- 3.679 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 147 Average Difference: -0.078 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 143 Average Difference: 0.020 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.519 ppm Count: 151 Average Difference: -1.060 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 144 Average Difference: -1.045 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 145 Average Difference: -0.183 +/- 0.698 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 176.026 -0.226 RESID 4 (P): CA 64.300 64.300 63.869 0.431 RESID 4 (P): CB 33.000 33.000 32.123 0.877 RESID 5 (D): N 119.400 119.400 123.036 -3.636 RESID 5 (D): HA 4.510 4.510 4.610 -0.100 RESID 5 (D): C 177.100 177.100 177.881 -0.781 RESID 5 (D): CA 54.800 54.800 54.576 0.224 RESID 5 (D): CB 42.400 42.400 40.829 1.571 RESID 5 (D): H 8.090 8.090 8.552 -0.462 RESID 6 (R): N 124.800 124.800 125.416 -0.616 RESID 6 (R): C 177.300 177.300 177.316 -0.016 RESID 6 (R): CA 59.000 59.000 58.666 0.334 RESID 6 (R): CB 30.500 30.500 30.029 0.471 RESID 6 (R): H 8.590 8.590 8.659 -0.069 RESID 7 (S): N 113.800 113.800 114.609 -0.809 RESID 7 (S): CA 62.400 62.400 60.749 1.651 RESID 7 (S): CB 63.800 63.800 62.587 1.213 RESID 7 (S): H 8.240 8.240 8.497 -0.257 RESID 8 (E): N 120.200 120.200 121.206 -1.006 RESID 8 (E): HA 4.330 4.330 4.087 0.243 RESID 8 (E): C 177.100 177.100 178.323 -1.223 RESID 8 (E): CA 58.700 58.700 58.814 -0.114 RESID 8 (E): CB 30.900 30.900 29.790 1.110 RESID 8 (E): H 8.030 8.030 7.767 0.263 RESID 9 (I): N 112.800 112.800 118.371 -5.571 RESID 9 (I): HA 4.350 4.350 3.861 0.489 RESID 9 (I): C 175.000 175.000 175.128 -0.128 RESID 9 (I): CA 63.400 63.400 62.136 1.264 RESID 9 (I): CB 40.000 40.000 37.928 2.071 RESID 9 (I): H 7.530 7.530 7.193 0.337 RESID 10 (A): N 120.400 120.400 121.909 -1.509 RESID 10 (A): HA 4.070 4.070 4.587 -0.517 RESID 10 (A): C 177.500 177.500 177.404 0.096 RESID 10 (A): CA 54.000 54.000 53.545 0.455 RESID 10 (A): CB 20.400 20.400 19.091 1.309 RESID 10 (A): H 7.410 7.410 8.221 -0.811 RESID 11 (G): N 108.300 108.300 110.902 -2.602 RESID 11 (G): C 173.700 173.700 173.300 0.400 RESID 11 (G): CA 45.300 45.300 45.051 0.249 RESID 11 (G): H 8.780 8.780 8.469 0.311 RESID 12 (K): N 122.300 122.300 122.306 -0.006 RESID 12 (K): HA 4.830 4.830 4.991 -0.161 RESID 12 (K): C 175.900 175.900 174.197 1.703 RESID 12 (K): CA 58.300 58.300 56.387 1.913 RESID 12 (K): CB 35.000 35.000 34.398 0.602 RESID 12 (K): H 8.740 8.740 7.628 1.112 RESID 13 (W): N 126.000 126.000 126.569 -0.569 RESID 13 (W): HA 4.630 4.630 5.193 -0.563 RESID 13 (W): C 173.300 173.300 174.763 -1.463 RESID 13 (W): CA 57.700 57.700 56.062 1.638 RESID 13 (W): CB 35.400 35.400 31.565 3.835 RESID 13 (W): H 9.440 9.440 9.694 -0.254 RESID 14 (Y): N 118.300 118.300 123.652 -5.352 RESID 14 (Y): HA 5.050 5.050 4.948 0.102 RESID 14 (Y): C 175.400 175.400 175.049 0.351 RESID 14 (Y): CA 58.800 58.800 57.274 1.526 RESID 14 (Y): CB 41.500 41.500 40.456 1.044 RESID 14 (Y): H 9.370 9.370 8.763 0.607 RESID 15 (V): N 124.200 124.200 126.333 -2.133 RESID 15 (V): HA 4.040 4.040 4.393 -0.353 RESID 15 (V): C 175.500 175.500 175.419 0.081 RESID 15 (V): CA 62.700 62.700 62.461 0.239 RESID 15 (V): CB 32.400 32.400 31.960 0.440 RESID 15 (V): H 9.000 9.000 8.759 0.241 RESID 16 (V): N 114.600 114.600 120.230 -5.630 RESID 16 (V): HA 4.650 4.650 4.527 0.123 RESID 16 (V): C 175.900 175.900 173.723 2.177 RESID 16 (V): CA 62.200 62.200 60.786 1.414 RESID 16 (V): CB 33.600 33.600 32.715 0.885 RESID 16 (V): H 8.420 8.420 8.830 -0.410 RESID 17 (A): N 122.900 122.900 121.135 1.765 RESID 17 (A): HA 5.270 5.270 5.143 0.127 RESID 17 (A): C 174.200 174.200 174.306 -0.106 RESID 17 (A): CA 53.100 53.100 52.366 0.734 RESID 17 (A): CB 24.100 24.100 21.250 2.850 RESID 17 (A): H 7.590 7.590 7.528 0.062 RESID 18 (L): N 118.000 118.000 122.870 -4.870 RESID 18 (L): HA 5.440 5.440 5.344 0.096 RESID 18 (L): C 176.100 176.100 173.948 2.152 RESID 18 (L): CA 54.000 54.000 54.043 -0.043 RESID 18 (L): CB 49.800 49.800 46.518 3.282 RESID 18 (L): H 8.570 8.570 8.072 0.498 RESID 19 (A): N 120.300 120.300 124.235 -3.935 RESID 19 (A): HA 5.430 5.430 5.763 -0.333 RESID 19 (A): C 174.400 174.400 176.354 -1.954 RESID 19 (A): CA 52.700 52.700 50.034 2.666 RESID 19 (A): CB 23.100 23.100 22.671 0.429 RESID 19 (A): H 8.360 8.360 9.143 -0.783 RESID 20 (S): N 114.200 114.200 113.253 0.947 RESID 20 (S): HA 3.890 3.890 4.635 -0.745 RESID 20 (S): C 170.700 170.700 173.228 -2.528 RESID 20 (S): CA 57.200 57.200 58.235 -1.035 RESID 20 (S): CB 64.200 64.200 66.354 -2.154 RESID 20 (S): H 7.450 7.450 8.292 -0.842 RESID 21 (N): N 117.500 117.500 117.397 0.103 RESID 21 (N): HA 5.220 5.220 4.856 0.364 RESID 21 (N): C 176.500 176.500 174.831 1.669 RESID 21 (N): CA 52.500 52.500 53.514 -1.014 RESID 21 (N): CB 40.300 40.300 40.442 -0.142 RESID 21 (N): H 7.980 7.980 8.446 -0.466 RESID 22 (T): N 112.100 112.100 116.740 -4.640 RESID 22 (T): HA 4.420 4.420 4.069 0.351 RESID 22 (T): C 174.800 174.800 174.490 0.310 RESID 22 (T): CA 63.200 63.200 61.186 2.014 RESID 22 (T): CB 71.800 71.800 69.251 2.549 RESID 22 (T): H 8.140 8.140 7.710 0.430 RESID 23 (E): N 122.700 122.700 130.308 -7.608 RESID 23 (E): HA 4.750 4.750 3.834 0.916 RESID 23 (E): C 178.800 178.800 177.463 1.337 RESID 23 (E): CA 61.300 61.300 59.235 2.065 RESID 23 (E): CB 30.300 30.300 29.440 0.860 RESID 23 (E): H 8.980 8.980 8.683 0.297 RESID 24 (F): N 118.200 118.200 117.546 0.654 RESID 24 (F): HA 3.980 3.980 4.169 -0.189 RESID 24 (F): C 175.900 175.900 177.934 -2.034 RESID 24 (F): CA 62.900 62.900 60.073 2.827 RESID 24 (F): CB 40.700 40.700 37.732 2.968 RESID 24 (F): H 8.610 8.610 6.559 2.051 RESID 25 (F): N 119.000 119.000 119.503 -0.503 RESID 25 (F): HA 3.840 3.840 4.233 -0.393 RESID 25 (F): C 176.500 176.500 177.289 -0.789 RESID 25 (F): CA 62.800 62.800 61.813 0.987 RESID 25 (F): CB 40.400 40.400 39.328 1.072 RESID 25 (F): H 7.730 7.730 7.978 -0.248 RESID 26 (L): N 115.900 115.900 118.514 -2.614 RESID 26 (L): HA 3.730 3.730 4.171 -0.441 RESID 26 (L): C 179.200 179.200 178.496 0.704 RESID 26 (L): CA 58.700 58.700 58.646 0.054 RESID 26 (L): CB 42.000 42.000 41.058 0.942 RESID 26 (L): H 8.380 8.380 7.730 0.650 RESID 27 (R): N 116.900 116.900 119.443 -2.543 RESID 27 (R): HA 4.110 4.110 3.917 0.193 RESID 27 (R): C 178.400 178.400 178.093 0.307 RESID 27 (R): CA 59.200 59.200 59.485 -0.285 RESID 27 (R): CB 32.100 32.100 30.147 1.953 RESID 27 (R): H 7.720 7.720 8.148 -0.428 RESID 28 (E): N 116.000 116.000 117.553 -1.553 RESID 28 (E): HA 4.360 4.360 4.198 0.162 RESID 28 (E): C 178.200 178.200 178.814 -0.614 RESID 28 (E): CA 56.700 56.700 58.554 -1.854 RESID 28 (E): CB 30.900 30.900 29.704 1.196 RESID 28 (E): H 7.660 7.660 7.700 -0.040 RESID 29 (K): N 120.700 120.700 119.568 1.132 RESID 29 (K): HA 4.140 4.140 4.039 0.101 RESID 29 (K): C 177.900 177.900 177.521 0.379 RESID 29 (K): CA 59.900 59.900 58.602 1.298 RESID 29 (K): CB 31.400 31.400 32.282 -0.882 RESID 29 (K): H 7.910 7.910 8.554 -0.644 RESID 30 (D): N 118.800 118.800 116.385 2.415 RESID 30 (D): HA 4.390 4.390 4.511 -0.121 RESID 30 (D): C 177.000 177.000 177.473 -0.473 RESID 30 (D): CA 57.200 57.200 56.128 1.072 RESID 30 (D): CB 40.600 40.600 41.063 -0.463 RESID 30 (D): H 8.390 8.390 7.861 0.529 RESID 31 (K): N 118.000 118.000 117.116 0.884 RESID 31 (K): HA 4.390 4.390 4.297 0.093 RESID 31 (K): C 177.200 177.200 177.125 0.075 RESID 31 (K): CA 57.000 57.000 56.642 0.359 RESID 31 (K): CB 34.200 34.200 32.790 1.410 RESID 31 (K): H 8.110 8.110 8.115 -0.005 RESID 32 (M): N 120.300 120.300 116.804 3.496 RESID 32 (M): HA 4.520 4.520 4.587 -0.067 RESID 32 (M): C 176.200 176.200 175.405 0.795 RESID 32 (M): CA 58.000 58.000 55.566 2.433 RESID 32 (M): CB 33.500 33.500 34.197 -0.697 RESID 32 (M): H 7.240 7.240 7.385 -0.145 RESID 33 (K): N 120.200 120.200 117.543 2.657 RESID 33 (K): HA 4.700 4.700 4.594 0.106 RESID 33 (K): C 173.000 173.000 175.885 -2.885 RESID 33 (K): CA 56.100 56.100 54.884 1.216 RESID 33 (K): CB 39.100 39.100 35.506 3.594 RESID 33 (K): H 8.560 8.560 8.071 0.489 RESID 34 (M): N 118.300 118.300 120.679 -2.379 RESID 34 (M): HA 4.080 4.080 4.157 -0.077 RESID 34 (M): C 173.800 173.800 175.034 -1.234 RESID 34 (M): CA 59.500 59.500 56.994 2.506 RESID 34 (M): CB 35.700 35.700 33.233 2.466 RESID 34 (M): H 8.370 8.370 7.874 0.496 RESID 35 (A): N 126.000 126.000 126.806 -0.806 RESID 35 (A): HA 5.260 5.260 5.219 0.041 RESID 35 (A): C 176.100 176.100 175.825 0.275 RESID 35 (A): CA 50.600 50.600 49.990 0.610 RESID 35 (A): CB 23.800 23.800 22.557 1.243 RESID 35 (A): H 7.360 7.360 8.419 -1.059 RESID 36 (M): N 117.100 117.100 114.670 2.430 RESID 36 (M): HA 5.280 5.280 5.536 -0.256 RESID 36 (M): C 172.600 172.600 174.746 -2.146 RESID 36 (M): CA 56.100 56.100 52.514 3.586 RESID 36 (M): CB 39.600 39.600 36.543 3.057 RESID 36 (M): H 8.920 8.920 8.684 0.236 RESID 37 (A): N 121.700 121.700 120.667 1.033 RESID 37 (A): HA 5.430 5.430 4.954 0.476 RESID 37 (A): C 175.400 175.400 174.815 0.585 RESID 37 (A): CA 51.200 51.200 51.724 -0.524 RESID 37 (A): CB 24.400 24.400 23.086 1.314 RESID 37 (A): H 8.980 8.980 9.200 -0.220 RESID 38 (R): N 120.400 120.400 121.038 -0.638 RESID 38 (R): HA 5.150 5.150 4.821 0.329 RESID 38 (R): C 174.900 174.900 173.933 0.967 RESID 38 (R): CA 55.200 55.200 54.712 0.487 RESID 38 (R): CB 34.600 34.600 32.973 1.627 RESID 38 (R): H 9.180 9.180 7.980 1.200 RESID 39 (I): N 126.000 126.000 125.831 0.169 RESID 39 (I): HA 4.920 4.920 4.913 0.007 RESID 39 (I): C 175.100 175.100 174.023 1.077 RESID 39 (I): CA 60.200 60.200 59.214 0.986 RESID 39 (I): CB 41.400 41.400 40.724 0.676 RESID 39 (I): H 8.930 8.930 8.488 0.442 RESID 40 (S): N 121.700 121.700 120.545 1.155 RESID 40 (S): HA 4.630 4.630 4.556 0.074 RESID 40 (S): CA 57.900 57.900 56.912 0.988 RESID 40 (S): CB 66.300 66.300 66.223 0.077 RESID 40 (S): H 8.780 8.780 7.858 0.922 RESID 41 (F): N 122.300 122.300 121.629 0.671 RESID 41 (F): HA 4.650 4.650 4.729 -0.079 RESID 41 (F): C 175.900 175.900 176.380 -0.480 RESID 41 (F): CA 60.100 60.100 57.620 2.480 RESID 41 (F): CB 40.700 40.700 37.774 2.926 RESID 41 (F): H 9.080 9.080 8.936 0.144 RESID 42 (L): N 125.100 125.100 123.985 1.115 RESID 42 (L): HA 4.630 4.630 4.104 0.526 RESID 42 (L): C 176.400 176.400 177.529 -1.129 RESID 42 (L): CA 55.500 55.500 56.312 -0.812 RESID 42 (L): CB 43.800 43.800 42.375 1.425 RESID 42 (L): H 8.540 8.540 8.137 0.403 RESID 43 (G): N 108.700 108.700 103.120 5.580 RESID 43 (G): C 173.700 173.700 174.034 -0.334 RESID 43 (G): CA 45.900 45.900 44.926 0.974 RESID 43 (G): H 8.310 8.310 7.949 0.361 RESID 44 (E): N 120.300 120.300 120.540 -0.240 RESID 44 (E): HA 4.110 4.110 4.218 -0.108 RESID 44 (E): C 177.200 177.200 176.157 1.043 RESID 44 (E): CA 59.600 59.600 58.988 0.612 RESID 44 (E): CB 30.800 30.800 29.731 1.069 RESID 44 (E): H 8.900 8.900 8.901 -0.001 RESID 45 (D): N 115.200 115.200 114.001 1.199 RESID 45 (D): HA 4.870 4.870 4.896 -0.026 RESID 45 (D): C 174.500 174.500 175.158 -0.658 RESID 45 (D): CA 54.800 54.800 53.610 1.190 RESID 45 (D): CB 42.700 42.700 40.500 2.200 RESID 45 (D): H 8.500 8.500 8.185 0.315 RESID 46 (E): N 117.800 117.800 118.705 -0.905 RESID 46 (E): HA 5.570 5.570 4.677 0.893 RESID 46 (E): C 174.800 174.800 174.309 0.491 RESID 46 (E): CA 56.300 56.300 55.997 0.303 RESID 46 (E): CB 35.000 35.000 32.810 2.190 RESID 46 (E): H 7.450 7.450 8.296 -0.846 RESID 47 (L): N 124.200 124.200 124.737 -0.537 RESID 47 (L): HA 4.880 4.880 5.115 -0.235 RESID 47 (L): C 173.900 173.900 174.952 -1.052 RESID 47 (L): CA 55.300 55.300 52.959 2.341 RESID 47 (L): CB 46.100 46.100 45.860 0.240 RESID 47 (L): H 9.160 9.160 9.471 -0.311 RESID 48 (K): N 123.800 123.800 123.220 0.580 RESID 48 (K): HA 4.950 4.950 4.662 0.288 RESID 48 (K): C 174.300 174.300 174.492 -0.192 RESID 48 (K): CA 56.000 56.000 55.498 0.502 RESID 48 (K): CB 35.800 35.800 34.379 1.421 RESID 48 (K): H 9.020 9.020 8.371 0.649 RESID 49 (V): N 126.600 126.600 126.236 0.364 RESID 49 (V): HA 4.610 4.610 4.882 -0.272 RESID 49 (V): C 173.800 173.800 174.084 -0.284 RESID 49 (V): CA 61.300 61.300 59.644 1.656 RESID 49 (V): CB 35.300 35.300 35.187 0.113 RESID 49 (V): H 8.920 8.920 8.683 0.237 RESID 50 (S): N 120.900 120.900 119.042 1.858 RESID 50 (S): HA 4.860 4.860 4.207 0.653 RESID 50 (S): CA 57.300 57.300 55.672 1.629 RESID 50 (S): CB 65.100 65.100 64.612 0.488 RESID 50 (S): H 8.360 8.360 8.134 0.226 RESID 51 (Y): N 122.000 122.000 122.222 -0.222 RESID 51 (Y): HA 4.850 4.850 5.139 -0.289 RESID 51 (Y): C 176.800 176.800 174.042 2.758 RESID 51 (Y): CA 58.200 58.200 55.952 2.248 RESID 51 (Y): CB 42.600 42.600 41.411 1.189 RESID 51 (Y): H 8.990 8.990 7.783 1.207 RESID 52 (A): N 124.000 124.000 125.309 -1.309 RESID 52 (A): HA 4.870 4.870 4.935 -0.065 RESID 52 (A): C 174.800 174.800 175.337 -0.537 RESID 52 (A): CA 53.000 53.000 50.833 2.167 RESID 52 (A): CB 21.800 21.800 21.370 0.430 RESID 52 (A): H 8.640 8.640 9.441 -0.801 RESID 53 (V): N 124.300 124.300 125.231 -0.931 RESID 53 (V): HA 4.770 4.770 4.628 0.142 RESID 53 (V): C 174.200 174.200 173.752 0.448 RESID 53 (V): CA 59.300 59.300 58.389 0.911 RESID 53 (V): CB 36.500 36.500 34.217 2.283 RESID 53 (V): H 9.120 9.120 8.368 0.752 RESID 54 (P): HA 4.700 4.700 4.583 0.117 RESID 54 (P): CA 64.700 64.700 62.200 2.500 RESID 54 (P): CB 32.900 32.900 31.749 1.151 RESID 55 (K): N 121.100 121.100 125.055 -3.955 RESID 55 (K): HA 4.930 4.930 4.707 0.223 RESID 55 (K): CA 54.600 54.600 52.559 2.041 RESID 55 (K): CB 33.400 33.400 33.170 0.230 RESID 55 (K): H 8.040 8.040 7.809 0.231 RESID 56 (P): HA 4.280 4.280 4.245 0.035 RESID 56 (P): C 177.200 177.200 176.238 0.962 RESID 56 (P): CA 66.400 66.400 65.285 1.115 RESID 56 (P): CB 32.300 32.300 31.676 0.624 RESID 57 (N): N 114.200 114.200 112.592 1.608 RESID 57 (N): HA 4.720 4.720 4.712 0.008 RESID 57 (N): C 174.900 174.900 175.279 -0.379 RESID 57 (N): CA 54.000 54.000 53.195 0.805 RESID 57 (N): CB 39.300 39.300 39.347 -0.047 RESID 57 (N): H 8.370 8.370 8.433 -0.063 RESID 58 (G): N 106.500 106.500 106.138 0.362 RESID 58 (G): C 172.000 172.000 171.628 0.372 RESID 58 (G): CA 47.000 47.000 45.026 1.974 RESID 58 (G): H 7.810 7.810 7.945 -0.135 RESID 60 (R): N 132.300 132.300 128.672 3.628 RESID 60 (R): HA 4.580 4.580 4.769 -0.189 RESID 60 (R): C 174.000 174.000 174.502 -0.502 RESID 60 (R): CA 56.500 56.500 54.261 2.239 RESID 60 (R): CB 32.400 32.400 31.110 1.290 RESID 60 (R): H 9.120 9.120 8.398 0.722 RESID 61 (K): N 126.200 126.200 124.046 2.154 RESID 61 (K): HA 5.520 5.520 4.967 0.553 RESID 61 (K): C 175.900 175.900 175.224 0.676 RESID 61 (K): CA 56.100 56.100 55.284 0.816 RESID 61 (K): CB 36.100 36.100 35.259 0.841 RESID 61 (K): H 8.500 8.500 8.564 -0.064 RESID 62 (W): N 121.900 121.900 125.541 -3.641 RESID 62 (W): HA 4.860 4.860 4.956 -0.096 RESID 62 (W): C 171.900 171.900 173.487 -1.587 RESID 62 (W): CA 57.700 57.700 56.398 1.302 RESID 62 (W): CB 31.300 31.300 30.883 0.417 RESID 62 (W): H 8.070 8.070 8.913 -0.843 RESID 63 (E): N 117.100 117.100 118.840 -1.740 RESID 63 (E): HA 5.610 5.610 4.042 1.568 RESID 63 (E): C 175.500 175.500 174.406 1.094 RESID 63 (E): CA 55.200 55.200 54.145 1.055 RESID 63 (E): CB 35.100 35.100 32.146 2.954 RESID 63 (E): H 8.450 8.450 7.896 0.554 RESID 64 (T): N 117.400 117.400 116.212 1.188 RESID 64 (T): HA 4.600 4.600 4.152 0.448 RESID 64 (T): C 171.800 171.800 172.735 -0.935 RESID 64 (T): CA 63.000 63.000 61.100 1.900 RESID 64 (T): CB 72.700 72.700 71.855 0.845 RESID 64 (T): H 8.980 8.980 8.028 0.952 RESID 65 (T): N 119.100 119.100 120.677 -1.577 RESID 65 (T): HA 5.260 5.260 4.580 0.680 RESID 65 (T): C 173.700 173.700 172.650 1.050 RESID 65 (T): CA 62.300 62.300 62.443 -0.143 RESID 65 (T): CB 71.100 71.100 69.522 1.579 RESID 65 (T): H 8.380 8.380 9.049 -0.669 RESID 66 (F): N 123.400 123.400 125.963 -2.563 RESID 66 (F): HA 4.830 4.830 4.655 0.175 RESID 66 (F): C 174.200 174.200 173.575 0.625 RESID 66 (F): CA 58.100 58.100 57.107 0.993 RESID 66 (F): CB 45.600 45.600 42.203 3.397 RESID 66 (F): H 9.590 9.590 9.561 0.029 RESID 67 (K): N 119.700 119.700 121.717 -2.017 RESID 67 (K): HA 5.520 5.520 4.898 0.622 RESID 67 (K): C 176.500 176.500 175.530 0.970 RESID 67 (K): CA 55.500 55.500 54.400 1.100 RESID 67 (K): CB 37.300 37.300 35.987 1.313 RESID 67 (K): H 8.880 8.880 8.824 0.056 RESID 68 (K): N 129.100 129.100 125.320 3.780 RESID 68 (K): HA 4.880 4.880 4.493 0.387 RESID 68 (K): C 177.400 177.400 176.468 0.932 RESID 68 (K): CA 58.700 58.700 57.383 1.317 RESID 68 (K): CB 35.300 35.300 33.037 2.263 RESID 68 (K): H 8.850 8.850 8.653 0.197 RESID 69 (T): N 118.500 118.500 119.833 -1.333 RESID 69 (T): HA 4.710 4.710 4.722 -0.012 RESID 69 (T): C 174.600 174.600 173.778 0.822 RESID 69 (T): CA 61.900 61.900 60.217 1.683 RESID 69 (T): CB 70.800 70.800 70.382 0.418 RESID 69 (T): H 8.720 8.720 8.741 -0.021 RESID 70 (S): N 111.800 111.800 117.216 -5.416 RESID 70 (S): HA 4.420 4.420 4.670 -0.250 RESID 70 (S): C 174.500 174.500 175.768 -1.268 RESID 70 (S): CA 59.300 59.300 57.587 1.713 RESID 70 (S): CB 64.400 64.400 63.325 1.075 RESID 70 (S): H 8.350 8.350 8.579 -0.229 RESID 71 (D): N 121.100 121.100 122.720 -1.620 RESID 71 (D): HA 4.380 4.380 4.272 0.108 RESID 71 (D): C 175.600 175.600 175.656 -0.056 RESID 71 (D): CA 56.100 56.100 56.820 -0.720 RESID 71 (D): CB 43.000 43.000 41.011 1.990 RESID 71 (D): H 7.960 7.960 7.739 0.221 RESID 72 (D): N 121.000 121.000 117.977 3.023 RESID 72 (D): HA 4.450 4.450 4.721 -0.271 RESID 72 (D): C 175.900 175.900 175.681 0.219 RESID 72 (D): CA 56.100 56.100 53.962 2.138 RESID 72 (D): CB 42.100 42.100 40.682 1.418 RESID 72 (D): H 8.500 8.500 8.005 0.495 RESID 73 (G): N 109.100 109.100 110.938 -1.838 RESID 73 (G): C 172.800 172.800 173.474 -0.674 RESID 73 (G): CA 45.500 45.500 45.347 0.153 RESID 73 (G): H 8.200 8.200 7.956 0.244 RESID 74 (E): N 123.300 123.300 125.406 -2.106 RESID 74 (E): HA 4.770 4.770 4.595 0.175 RESID 74 (E): C 173.600 173.600 174.278 -0.678 RESID 74 (E): CA 55.400 55.400 55.685 -0.285 RESID 74 (E): CB 30.600 30.600 30.399 0.201 RESID 74 (E): H 8.780 8.780 8.208 0.572 RESID 75 (V): N 123.500 123.500 121.959 1.541 RESID 75 (V): HA 5.040 5.040 4.183 0.857 RESID 75 (V): C 174.100 174.100 173.636 0.464 RESID 75 (V): CA 62.500 62.500 60.873 1.627 RESID 75 (V): CB 34.000 34.000 35.894 -1.894 RESID 75 (V): H 7.870 7.870 7.469 0.401 RESID 76 (Y): N 125.000 125.000 121.836 3.164 RESID 76 (Y): HA 5.240 5.240 5.391 -0.151 RESID 76 (Y): C 174.300 174.300 175.312 -1.012 RESID 76 (Y): CA 57.800 57.800 56.094 1.706 RESID 76 (Y): CB 43.700 43.700 41.364 2.336 RESID 76 (Y): H 9.360 9.360 8.341 1.019 RESID 77 (Y): N 120.500 120.500 117.986 2.514 RESID 77 (Y): HA 5.880 5.880 5.704 0.176 RESID 77 (Y): C 174.600 174.600 173.705 0.895 RESID 77 (Y): CA 58.000 58.000 56.163 1.837 RESID 77 (Y): CB 44.600 44.600 42.140 2.460 RESID 77 (Y): H 9.480 9.480 9.441 0.039 RESID 78 (S): N 125.100 125.100 117.856 7.244 RESID 78 (S): HA 4.830 4.830 4.285 0.545 RESID 78 (S): C 174.300 174.300 175.058 -0.758 RESID 78 (S): CA 55.600 55.600 55.724 -0.124 RESID 78 (S): CB 64.400 64.400 63.293 1.107 RESID 78 (S): H 8.570 8.570 8.618 -0.048 RESID 79 (E): N 130.000 130.000 127.710 2.290 RESID 79 (E): HA 3.980 3.980 4.078 -0.098 RESID 79 (E): C 178.600 178.600 177.636 0.964 RESID 79 (E): CA 60.100 60.100 59.474 0.626 RESID 79 (E): CB 30.500 30.500 29.431 1.069 RESID 79 (E): H 8.670 8.670 8.491 0.179 RESID 80 (E): N 118.900 118.900 117.838 1.062 RESID 80 (E): HA 4.000 4.000 4.146 -0.146 RESID 80 (E): C 177.700 177.700 176.672 1.028 RESID 80 (E): CA 60.000 60.000 58.469 1.531 RESID 80 (E): CB 30.500 30.500 29.264 1.236 RESID 80 (E): H 8.560 8.560 8.599 -0.039 RESID 81 (A): N 117.600 117.600 120.824 -3.224 RESID 81 (A): HA 4.390 4.390 4.545 -0.155 RESID 81 (A): C 176.000 176.000 176.785 -0.785 RESID 81 (A): CA 52.400 52.400 51.488 0.912 RESID 81 (A): CB 20.600 20.600 19.149 1.451 RESID 81 (A): H 7.410 7.410 7.145 0.265 RESID 82 (K): N 118.300 118.300 116.690 1.610 RESID 82 (K): HA 3.870 3.870 3.962 -0.092 RESID 82 (K): C 175.100 175.100 174.625 0.475 RESID 82 (K): CA 57.200 57.200 57.361 -0.161 RESID 82 (K): CB 30.300 30.300 29.416 0.884 RESID 82 (K): H 7.830 7.830 7.739 0.091 RESID 83 (K): N 118.400 118.400 119.170 -0.770 RESID 83 (K): HA 5.440 5.440 5.153 0.287 RESID 83 (K): C 172.400 172.400 174.496 -2.096 RESID 83 (K): CA 55.500 55.500 55.281 0.219 RESID 83 (K): CB 40.100 40.100 37.357 2.743 RESID 83 (K): H 7.150 7.150 7.554 -0.404 RESID 84 (K): N 130.000 130.000 127.916 2.084 RESID 84 (K): HA 5.680 5.680 5.505 0.175 RESID 84 (K): C 174.900 174.900 174.225 0.675 RESID 84 (K): CA 55.700 55.700 54.890 0.810 RESID 84 (K): CB 38.000 38.000 36.904 1.096 RESID 84 (K): H 9.540 9.540 9.174 0.366 RESID 85 (V): N 121.100 121.100 123.593 -2.493 RESID 85 (V): HA 4.980 4.980 5.319 -0.339 RESID 85 (V): C 173.000 173.000 174.035 -1.035 RESID 85 (V): CA 61.400 61.400 59.414 1.986 RESID 85 (V): CB 36.700 36.700 34.869 1.831 RESID 85 (V): H 9.510 9.510 8.750 0.760 RESID 86 (E): N 123.700 123.700 126.358 -2.658 RESID 86 (E): HA 5.320 5.320 4.838 0.482 RESID 86 (E): C 175.800 175.800 175.008 0.792 RESID 86 (E): CA 54.700 54.700 53.865 0.835 RESID 86 (E): CB 34.200 34.200 32.851 1.349 RESID 86 (E): H 8.830 8.830 8.335 0.495 RESID 87 (V): N 125.400 125.400 124.840 0.560 RESID 87 (V): HA 4.170 4.170 4.094 0.076 RESID 87 (V): C 176.000 176.000 174.704 1.296 RESID 87 (V): CA 63.500 63.500 63.905 -0.405 RESID 87 (V): CB 32.000 32.000 31.358 0.642 RESID 87 (V): H 8.760 8.760 9.157 -0.397 RESID 88 (L): N 128.000 128.000 129.767 -1.767 RESID 88 (L): HA 4.390 4.390 4.598 -0.208 RESID 88 (L): C 177.200 177.200 176.578 0.622 RESID 88 (L): CA 57.000 57.000 55.419 1.581 RESID 88 (L): CB 44.200 44.200 42.930 1.270 RESID 88 (L): H 8.990 8.990 8.511 0.479 RESID 89 (D): N 113.900 113.900 116.861 -2.961 RESID 89 (D): HA 4.780 4.780 4.759 0.021 RESID 89 (D): C 173.900 173.900 174.071 -0.171 RESID 89 (D): CA 55.900 55.900 54.846 1.054 RESID 89 (D): CB 46.600 46.600 44.241 2.359 RESID 89 (D): H 7.140 7.140 7.776 -0.636 RESID 90 (T): N 119.500 119.500 119.407 0.093 RESID 90 (T): HA 3.800 3.800 4.589 -0.789 RESID 90 (T): C 169.800 169.800 173.271 -3.471 RESID 90 (T): CA 61.500 61.500 61.848 -0.348 RESID 90 (T): CB 69.200 69.200 70.757 -1.557 RESID 90 (T): H 8.070 8.070 8.323 -0.253 RESID 91 (D): N 122.400 122.400 129.022 -6.622 RESID 91 (D): HA 4.850 4.850 4.468 0.382 RESID 91 (D): C 176.800 176.800 176.512 0.288 RESID 91 (D): CA 53.900 53.900 53.703 0.197 RESID 91 (D): CB 41.900 41.900 41.172 0.728 RESID 91 (D): H 6.790 6.790 8.769 -1.979 RESID 92 (Y): N 115.100 115.100 114.764 0.336 RESID 92 (Y): HA 3.510 3.510 4.006 -0.496 RESID 92 (Y): C 173.900 173.900 174.392 -0.492 RESID 92 (Y): CA 62.300 62.300 59.642 2.658 RESID 92 (Y): CB 36.600 36.600 36.468 0.132 RESID 92 (Y): H 9.420 9.420 8.434 0.986 RESID 93 (K): N 112.300 112.300 115.805 -3.505 RESID 93 (K): HA 4.670 4.670 4.366 0.304 RESID 93 (K): C 175.600 175.600 175.725 -0.125 RESID 93 (K): CA 59.500 59.500 56.671 2.829 RESID 93 (K): CB 37.800 37.800 34.317 3.483 RESID 93 (K): H 8.080 8.080 8.299 -0.219 RESID 94 (S): N 120.300 120.300 111.662 8.638 RESID 94 (S): HA 4.820 4.820 4.524 0.296 RESID 94 (S): CA 61.200 61.200 59.121 2.079 RESID 94 (S): CB 68.800 68.800 65.057 3.743 RESID 94 (S): H 11.420 11.420 7.680 3.740 RESID 95 (Y): N 122.700 122.700 115.313 7.387 RESID 95 (Y): HA 6.150 6.150 5.417 0.733 RESID 95 (Y): C 173.500 173.500 173.569 -0.069 RESID 95 (Y): CA 58.600 58.600 56.057 2.543 RESID 95 (Y): CB 42.600 42.600 41.140 1.460 RESID 95 (Y): H 8.490 8.490 7.131 1.359 RESID 96 (A): N 120.900 120.900 120.560 0.340 RESID 96 (A): HA 4.550 4.550 4.981 -0.431 RESID 96 (A): C 174.700 174.700 174.923 -0.223 RESID 96 (A): CA 53.500 53.500 51.921 1.579 RESID 96 (A): CB 23.700 23.700 22.450 1.250 RESID 96 (A): H 9.010 9.010 8.662 0.348 RESID 97 (V): N 121.700 121.700 122.545 -0.845 RESID 97 (V): HA 5.020 5.020 5.240 -0.220 RESID 97 (V): C 174.300 174.300 174.665 -0.365 RESID 97 (V): CA 63.200 63.200 60.891 2.309 RESID 97 (V): CB 33.600 33.600 33.153 0.447 RESID 97 (V): H 9.310 9.310 8.961 0.349 RESID 98 (I): N 129.600 129.600 124.481 5.119 RESID 98 (I): HA 5.050 5.050 4.640 0.410 RESID 98 (I): C 174.000 174.000 174.377 -0.377 RESID 98 (I): CA 59.200 59.200 59.658 -0.458 RESID 98 (I): CB 42.700 42.700 42.263 0.437 RESID 98 (I): H 9.550 9.550 8.369 1.181 RESID 99 (Y): N 128.100 128.100 126.729 1.371 RESID 99 (Y): HA 5.260 5.260 4.802 0.458 RESID 99 (Y): C 173.700 173.700 174.146 -0.446 RESID 99 (Y): CA 57.700 57.700 57.244 0.456 RESID 99 (Y): CB 42.200 42.200 39.462 2.737 RESID 99 (Y): H 9.550 9.550 8.174 1.376 RESID 100 (A): N 134.400 134.400 131.374 3.026 RESID 100 (A): HA 5.720 5.720 5.548 0.172 RESID 100 (A): C 175.500 175.500 175.690 -0.190 RESID 100 (A): CA 51.400 51.400 49.853 1.547 RESID 100 (A): CB 24.900 24.900 21.657 3.243 RESID 100 (A): H 9.610 9.610 8.523 1.087 RESID 101 (T): N 116.200 116.200 117.110 -0.910 RESID 101 (T): HA 5.450 5.450 4.800 0.650 RESID 101 (T): C 173.600 173.600 172.896 0.704 RESID 101 (T): CA 62.000 62.000 61.368 0.632 RESID 101 (T): CB 73.100 73.100 71.230 1.870 RESID 101 (T): H 9.430 9.430 8.852 0.578 RESID 102 (R): N 125.700 125.700 129.394 -3.694 RESID 102 (R): HA 5.210 5.210 5.370 -0.160 RESID 102 (R): C 173.900 173.900 173.590 0.310 RESID 102 (R): CA 55.500 55.500 54.578 0.922 RESID 102 (R): CB 36.100 36.100 34.168 1.932 RESID 102 (R): H 8.970 8.970 8.210 0.760 RESID 103 (V): N 122.100 122.100 125.869 -3.769 RESID 103 (V): HA 4.770 4.770 4.652 0.118 RESID 103 (V): C 175.700 175.700 173.585 2.115 RESID 103 (V): CA 62.400 62.400 61.225 1.175 RESID 103 (V): CB 33.400 33.400 34.674 -1.274 RESID 103 (V): H 7.870 7.870 8.126 -0.256 RESID 104 (K): N 130.100 130.100 127.484 2.616 RESID 104 (K): HA 4.460 4.460 4.560 -0.100 RESID 104 (K): C 175.400 175.400 175.754 -0.354 RESID 104 (K): CA 56.000 56.000 54.017 1.983 RESID 104 (K): CB 36.400 36.400 34.885 1.515 RESID 104 (K): H 8.980 8.980 8.788 0.192 RESID 106 (G): N 136.200 136.200 113.418 22.782 RESID 106 (G): CA 46.400 46.400 44.917 1.483 RESID 106 (G): H 8.330 8.330 8.685 -0.355 RESID 107 (R): N 121.300 121.300 121.507 -0.207 RESID 107 (R): HA 4.670 4.670 4.718 -0.048 RESID 107 (R): C 174.500 174.500 174.632 -0.132 RESID 107 (R): CA 55.400 55.400 54.917 0.483 RESID 107 (R): CB 33.200 33.200 32.926 0.274 RESID 107 (R): H 7.880 7.880 7.945 -0.065 RESID 108 (T): N 118.800 118.800 118.341 0.459 RESID 108 (T): HA 4.490 4.490 4.759 -0.269 RESID 108 (T): C 173.400 173.400 173.732 -0.332 RESID 108 (T): CA 64.100 64.100 61.530 2.570 RESID 108 (T): CB 69.800 69.800 71.012 -1.212 RESID 108 (T): H 8.650 8.650 8.379 0.271 RESID 109 (L): N 128.900 128.900 121.777 7.123 RESID 109 (L): HA 4.730 4.730 4.934 -0.204 RESID 109 (L): C 175.700 175.700 174.174 1.526 RESID 109 (L): CA 54.300 54.300 54.276 0.024 RESID 109 (L): CB 46.500 46.500 45.399 1.101 RESID 109 (L): H 9.220 9.220 8.425 0.795 RESID 110 (H): N 116.200 116.200 116.134 0.066 RESID 110 (H): HA 6.040 6.040 5.265 0.775 RESID 110 (H): C 175.300 175.300 173.672 1.628 RESID 110 (H): CA 55.300 55.300 54.044 1.256 RESID 110 (H): CB 34.500 34.500 32.780 1.720 RESID 110 (H): H 8.490 8.490 7.829 0.661 RESID 111 (M): N 123.400 123.400 114.982 8.418 RESID 111 (M): HA 4.550 4.550 4.780 -0.230 RESID 111 (M): C 174.000 174.000 174.082 -0.082 RESID 111 (M): CA 56.600 56.600 54.453 2.147 RESID 111 (M): CB 37.800 37.800 36.814 0.986 RESID 111 (M): H 9.090 9.090 8.667 0.423 RESID 112 (M): N 122.900 122.900 118.277 4.623 RESID 112 (M): HA 5.670 5.670 5.218 0.452 RESID 112 (M): C 175.400 175.400 175.863 -0.463 RESID 112 (M): CA 55.100 55.100 53.869 1.231 RESID 112 (M): CB 37.200 37.200 34.282 2.918 RESID 112 (M): H 9.120 9.120 8.518 0.602 RESID 113 (R): N 119.500 119.500 123.997 -4.497 RESID 113 (R): HA 5.050 5.050 4.984 0.066 RESID 113 (R): C 173.800 173.800 173.507 0.293 RESID 113 (R): CA 56.000 56.000 54.905 1.095 RESID 113 (R): CB 38.600 38.600 34.215 4.385 RESID 113 (R): H 9.390 9.390 8.677 0.713 RESID 114 (L): N 124.400 124.400 129.217 -4.817 RESID 114 (L): HA 5.030 5.030 5.639 -0.609 RESID 114 (L): C 174.200 174.200 174.527 -0.327 RESID 114 (L): CA 54.100 54.100 53.183 0.917 RESID 114 (L): CB 43.900 43.900 45.350 -1.450 RESID 114 (L): H 8.020 8.020 9.339 -1.319 RESID 115 (Y): N 126.000 126.000 128.008 -2.008 RESID 115 (Y): HA 5.800 5.800 5.715 0.085 RESID 115 (Y): C 176.500 176.500 173.512 2.988 RESID 115 (Y): CA 58.000 58.000 54.748 3.252 RESID 115 (Y): CB 42.900 42.900 42.412 0.488 RESID 115 (Y): H 9.540 9.540 8.890 0.650 RESID 116 (S): N 113.200 113.200 115.042 -1.842 RESID 116 (S): HA 5.840 5.840 4.794 1.046 RESID 116 (S): C 175.400 175.400 173.977 1.423 RESID 116 (S): CA 56.600 56.600 55.142 1.458 RESID 116 (S): CB 67.700 67.700 65.736 1.964 RESID 116 (S): H 9.930 9.930 8.839 1.091 RESID 117 (R): N 130.500 130.500 125.960 4.540 RESID 117 (R): HA 3.680 3.680 4.085 -0.405 RESID 117 (R): C 175.400 175.400 176.414 -1.014 RESID 117 (R): CA 58.300 58.300 56.354 1.946 RESID 117 (R): CB 32.500 32.500 30.993 1.507 RESID 117 (R): H 8.350 8.350 8.366 -0.016 RESID 118 (S): N 111.300 111.300 112.004 -0.704 RESID 118 (S): HA 4.990 4.990 4.742 0.248 RESID 118 (S): C 173.400 173.400 172.447 0.953 RESID 118 (S): CA 54.800 54.800 54.384 0.416 RESID 118 (S): CB 65.800 65.800 64.549 1.251 RESID 118 (S): H 7.980 7.980 7.387 0.593 RESID 119 (P): HA 3.970 3.970 4.088 -0.118 RESID 119 (P): C 175.500 175.500 176.328 -0.828 RESID 119 (P): CA 65.100 65.100 64.134 0.966 RESID 119 (P): CB 32.200 32.200 31.871 0.329 RESID 120 (E): N 117.500 117.500 117.004 0.496 RESID 120 (E): HA 4.260 4.260 4.302 -0.042 RESID 120 (E): C 174.500 174.500 175.331 -0.831 RESID 120 (E): CA 55.800 55.800 55.699 0.101 RESID 120 (E): CB 29.700 29.700 30.514 -0.814 RESID 120 (E): H 7.410 7.410 7.418 -0.008 RESID 121 (V): N 124.900 124.900 119.635 5.265 RESID 121 (V): HA 4.140 4.140 4.200 -0.060 RESID 121 (V): C 174.400 174.400 175.569 -1.169 RESID 121 (V): CA 61.700 61.700 61.164 0.536 RESID 121 (V): CB 34.100 34.100 31.534 2.566 RESID 121 (V): H 7.900 7.900 8.223 -0.323 RESID 122 (S): N 124.500 124.500 123.722 0.778 RESID 122 (S): HA 4.750 4.750 4.766 -0.016 RESID 122 (S): CA 57.300 57.300 55.665 1.635 RESID 122 (S): CB 64.500 64.500 64.567 -0.067 RESID 122 (S): H 8.680 8.680 8.543 0.137 RESID 123 (P): C 175.600 175.600 177.310 -1.710 RESID 123 (P): CA 65.900 65.900 64.586 1.314 RESID 124 (A): N 120.100 120.100 120.764 -0.664 RESID 124 (A): HA 4.070 4.070 4.067 0.003 RESID 124 (A): C 179.900 179.900 178.949 0.951 RESID 124 (A): CA 55.800 55.800 54.639 1.161 RESID 124 (A): CB 19.100 19.100 17.924 1.176 RESID 124 (A): H 8.030 8.030 7.686 0.344 RESID 125 (A): N 121.100 121.100 120.994 0.106 RESID 125 (A): HA 3.430 3.430 3.171 0.259 RESID 125 (A): C 179.200 179.200 179.775 -0.575 RESID 125 (A): CA 55.600 55.600 54.674 0.926 RESID 125 (A): CB 19.200 19.200 17.966 1.234 RESID 125 (A): H 7.510 7.510 7.295 0.215 RESID 126 (T): N 113.200 113.200 113.994 -0.794 RESID 126 (T): HA 4.150 4.150 3.978 0.172 RESID 126 (T): C 176.100 176.100 176.490 -0.390 RESID 126 (T): CA 68.900 68.900 65.875 3.025 RESID 126 (T): CB 67.700 67.700 68.811 -1.111 RESID 126 (T): H 7.820 7.820 7.512 0.308 RESID 127 (A): N 123.100 123.100 124.798 -1.698 RESID 127 (A): HA 4.080 4.080 4.112 -0.032 RESID 127 (A): C 181.100 181.100 178.844 2.256 RESID 127 (A): CA 56.200 56.200 55.018 1.182 RESID 127 (A): CB 18.700 18.700 18.440 0.260 RESID 127 (A): H 7.900 7.900 7.668 0.232 RESID 128 (I): N 120.900 120.900 119.992 0.908 RESID 128 (I): HA 3.740 3.740 3.773 -0.033 RESID 128 (I): C 177.300 177.300 176.965 0.335 RESID 128 (I): CA 65.600 65.600 63.380 2.220 RESID 128 (I): CB 39.400 39.400 36.913 2.487 RESID 128 (I): H 7.640 7.640 8.341 -0.701 RESID 129 (F): N 120.300 120.300 119.383 0.917 RESID 129 (F): HA 4.010 4.010 4.010 0.000 RESID 129 (F): C 176.100 176.100 177.069 -0.969 RESID 129 (F): CA 63.300 63.300 62.165 1.135 RESID 129 (F): CB 40.900 40.900 39.061 1.839 RESID 129 (F): H 8.250 8.250 7.773 0.477 RESID 130 (R): N 116.300 116.300 119.321 -3.021 RESID 130 (R): HA 3.560 3.560 3.999 -0.439 RESID 130 (R): C 179.400 179.400 178.295 1.105 RESID 130 (R): CA 61.100 61.100 59.090 2.010 RESID 130 (R): CB 30.600 30.600 30.362 0.238 RESID 130 (R): H 8.650 8.650 7.809 0.841 RESID 131 (K): N 122.200 122.200 119.558 2.642 RESID 131 (K): HA 4.030 4.030 3.916 0.114 RESID 131 (K): C 179.300 179.300 179.173 0.127 RESID 131 (K): CA 60.500 60.500 59.792 0.708 RESID 131 (K): CB 33.200 33.200 32.235 0.965 RESID 131 (K): H 8.020 8.020 7.794 0.226 RESID 132 (L): N 120.300 120.300 116.416 3.884 RESID 132 (L): HA 3.930 3.930 4.140 -0.210 RESID 132 (L): C 179.600 179.600 178.948 0.652 RESID 132 (L): CA 58.600 58.600 57.672 0.928 RESID 132 (L): CB 42.500 42.500 41.109 1.391 RESID 132 (L): H 8.450 8.450 7.353 1.097 RESID 133 (A): N 122.400 122.400 121.145 1.255 RESID 133 (A): HA 3.970 3.970 3.515 0.455 RESID 133 (A): C 180.400 180.400 179.309 1.091 RESID 133 (A): CA 56.000 56.000 54.315 1.685 RESID 133 (A): CB 16.900 16.900 16.861 0.039 RESID 133 (A): H 8.750 8.750 7.258 1.492 RESID 134 (G): N 107.400 107.400 105.841 1.559 RESID 134 (G): C 178.200 178.200 176.335 1.865 RESID 134 (G): CA 48.100 48.100 46.809 1.291 RESID 134 (G): H 8.130 8.130 8.560 -0.430 RESID 135 (E): N 121.900 121.900 121.294 0.606 RESID 135 (E): HA 4.050 4.050 4.139 -0.089 RESID 135 (E): C 177.400 177.400 177.503 -0.103 RESID 135 (E): CA 59.300 59.300 58.089 1.211 RESID 135 (E): CB 30.400 30.400 29.511 0.889 RESID 135 (E): H 7.730 7.730 7.601 0.129 RESID 136 (R): N 118.000 118.000 115.928 2.072 RESID 136 (R): HA 4.150 4.150 4.430 -0.280 RESID 136 (R): C 173.500 173.500 175.186 -1.686 RESID 136 (R): CA 55.800 55.800 55.376 0.424 RESID 136 (R): CB 28.900 28.900 30.338 -1.438 RESID 136 (R): H 7.130 7.130 7.347 -0.217 RESID 137 (N): N 109.600 109.600 115.329 -5.729 RESID 137 (N): HA 4.150 4.150 4.438 -0.288 RESID 137 (N): C 174.200 174.200 174.804 -0.604 RESID 137 (N): CA 56.000 56.000 54.232 1.768 RESID 137 (N): CB 37.200 37.200 36.858 0.342 RESID 137 (N): H 7.560 7.560 8.381 -0.821 RESID 138 (Y): N 118.600 118.600 116.615 1.985 RESID 138 (Y): HA 5.290 5.290 4.843 0.447 RESID 138 (Y): C 175.900 175.900 175.044 0.856 RESID 138 (Y): CA 57.700 57.700 56.341 1.359 RESID 138 (Y): CB 37.600 37.600 39.924 -2.324 RESID 138 (Y): H 8.020 8.020 8.025 -0.005 RESID 139 (T): N 115.000 115.000 110.512 4.488 RESID 139 (T): HA 4.420 4.420 4.086 0.334 RESID 139 (T): C 175.500 175.500 175.146 0.354 RESID 139 (T): CA 61.400 61.400 59.095 2.305 RESID 139 (T): CB 71.400 71.400 72.003 -0.603 RESID 139 (T): H 7.740 7.740 8.070 -0.330 RESID 140 (D): N 117.900 117.900 124.084 -6.184 RESID 140 (D): HA 4.260 4.260 4.176 0.084 RESID 140 (D): C 178.400 178.400 177.992 0.408 RESID 140 (D): CA 59.000 59.000 58.140 0.860 RESID 140 (D): CB 41.800 41.800 40.401 1.399 RESID 140 (D): H 8.630 8.630 8.688 -0.058 RESID 141 (E): N 116.800 116.800 117.338 -0.538 RESID 141 (E): HA 4.270 4.270 4.090 0.180 RESID 141 (E): C 176.200 176.200 177.881 -1.681 RESID 141 (E): CA 59.100 59.100 58.166 0.934 RESID 141 (E): CB 30.100 30.100 29.172 0.928 RESID 141 (E): H 8.500 8.500 8.061 0.439 RESID 142 (M): N 117.400 117.400 115.663 1.737 RESID 142 (M): HA 4.490 4.490 4.381 0.109 RESID 142 (M): C 172.900 172.900 175.953 -3.053 RESID 142 (M): CA 57.100 57.100 57.468 -0.368 RESID 142 (M): CB 33.400 33.400 33.840 -0.440 RESID 142 (M): H 7.960 7.960 7.818 0.142 RESID 143 (V): N 116.800 116.800 117.755 -0.955 RESID 143 (V): HA 4.790 4.790 4.702 0.088 RESID 143 (V): C 175.600 175.600 173.963 1.637 RESID 143 (V): CA 62.200 62.200 59.677 2.523 RESID 143 (V): CB 34.500 34.500 34.550 -0.050 RESID 143 (V): H 7.120 7.120 7.951 -0.831 RESID 144 (A): N 131.000 131.000 132.347 -1.347 RESID 144 (A): HA 4.810 4.810 4.837 -0.027 RESID 144 (A): C 175.800 175.800 175.682 0.118 RESID 144 (A): CA 51.500 51.500 50.650 0.850 RESID 144 (A): CB 22.600 22.600 21.550 1.050 RESID 144 (A): H 9.600 9.600 8.424 1.176 RESID 145 (M): N 122.400 122.400 125.016 -2.616 RESID 145 (M): HA 4.890 4.890 4.930 -0.040 RESID 145 (M): C 176.900 176.900 174.963 1.937 RESID 145 (M): CA 54.000 54.000 55.696 -1.696 RESID 145 (M): CB 30.100 30.100 34.110 -4.010 RESID 145 (M): H 8.630 8.630 8.578 0.052 RESID 146 (L): N 125.400 125.400 126.315 -0.915 RESID 146 (L): HA 4.540 4.540 4.864 -0.324 RESID 146 (L): C 174.500 174.500 174.812 -0.312 RESID 146 (L): CA 53.900 53.900 51.506 2.394 RESID 146 (L): CB 42.800 42.800 43.675 -0.875 RESID 146 (L): H 7.880 7.880 8.333 -0.453 RESID 147 (P): HA 4.580 4.580 4.703 -0.123 RESID 147 (P): C 176.200 176.200 177.038 -0.838 RESID 147 (P): CA 63.300 63.300 62.407 0.893 RESID 147 (P): CB 33.600 33.600 33.034 0.566 RESID 148 (R): N 120.700 120.700 118.962 1.738 RESID 148 (R): HA 4.270 4.270 4.124 0.146 RESID 148 (R): C 175.500 175.500 176.319 -0.819 RESID 148 (R): CA 58.300 58.300 58.068 0.232 RESID 148 (R): CB 32.400 32.400 30.145 2.256 RESID 148 (R): H 8.540 8.540 8.634 -0.094 RESID 149 (Q): N 115.000 115.000 119.120 -4.120 RESID 149 (Q): HA 4.720 4.720 4.179 0.541 RESID 149 (Q): C 174.300 174.300 175.108 -0.808 RESID 149 (Q): CA 55.900 55.900 56.767 -0.867 RESID 149 (Q): CB 29.700 29.700 29.195 0.505 RESID 149 (Q): H 7.770 7.770 7.808 -0.038 RESID 150 (E): N 117.800 117.800 121.177 -3.377 RESID 150 (E): HA 4.470 4.470 4.596 -0.126 RESID 150 (E): C 175.800 175.800 175.397 0.403 RESID 150 (E): CA 56.300 56.300 54.918 1.382 RESID 150 (E): CB 32.400 32.400 31.797 0.604 RESID 150 (E): H 8.570 8.570 8.464 0.106 RESID 151 (E): N 119.200 119.200 119.866 -0.666 RESID 151 (E): HA 4.260 4.260 4.492 -0.232 RESID 151 (E): C 176.000 176.000 175.720 0.280 RESID 151 (E): CA 59.500 59.500 56.710 2.790 RESID 151 (E): CB 32.200 32.200 30.469 1.731 RESID 151 (E): H 8.000 8.000 8.817 -0.817 RESID 152 (C): N 122.100 122.100 117.972 4.128 RESID 152 (C): HA 5.140 5.140 4.977 0.163 RESID 152 (C): C 172.800 172.800 173.420 -0.620 RESID 152 (C): CA 54.000 54.000 57.944 -3.944 RESID 152 (C): CB 34.900 34.900 30.627 4.273 RESID 152 (C): H 9.620 9.620 8.023 1.597 RESID 153 (T): N 118.000 118.000 113.913 4.087 RESID 153 (T): HA 4.860 4.860 4.783 0.077 RESID 153 (T): C 173.000 173.000 173.360 -0.360 RESID 153 (T): CA 59.800 59.800 60.709 -0.909 RESID 153 (T): CB 72.500 72.500 70.867 1.633 RESID 153 (T): H 8.490 8.490 8.251 0.239 RESID 154 (V): N 114.900 114.900 119.047 -4.147 RESID 154 (V): HA 4.120 4.120 4.239 -0.119 RESID 154 (V): C 175.500 175.500 175.294 0.206 RESID 154 (V): CA 62.000 62.000 62.167 -0.167 RESID 154 (V): CB 33.100 33.100 32.618 0.482 RESID 154 (V): H 6.920 6.920 8.228 -1.308 RESID 155 (D): N 124.100 124.100 121.878 2.222 RESID 155 (D): HA 4.490 4.490 4.761 -0.271 RESID 155 (D): C 175.800 175.800 176.970 -1.170 RESID 155 (D): CA 55.700 55.700 53.190 2.510 RESID 155 (D): CB 42.300 42.300 42.218 0.082 RESID 155 (D): H 8.390 8.390 8.364 0.026 RESID 156 (E): N 121.000 121.000 120.012 0.988 RESID 156 (E): HA 4.170 4.170 4.101 0.069 RESID 156 (E): C 175.400 175.400 176.496 -1.096 RESID 156 (E): CA 57.500 57.500 58.050 -0.550 RESID 156 (E): CB 31.400 31.400 29.647 1.753 RESID 156 (E): H 8.450 8.450 8.639 -0.189 N HA C CA CB H RESID 5 (D): -3.636 -0.100 -0.781 0.224 1.571 -0.462 RESID 6 (R): -0.616 ----- -0.016 0.334 0.471 -0.069 RESID 7 (S): -0.809 ----- ----- 1.651 1.213 -0.257 RESID 8 (E): -1.006 0.243 -1.223 -0.114 1.110 0.263 RESID 9 (I): -5.571 0.489 -0.128 1.264 2.071 0.337 RESID 10 (A): -1.509 -0.517 0.096 0.455 1.309 -0.811 RESID 11 (G): -2.602 ----- 0.400 0.249 ----- 0.311 RESID 12 (K): -0.006 -0.161 1.703 1.913 0.602 1.112 RESID 13 (W): -0.569 -0.563 -1.463 1.638 3.835 -0.254 RESID 14 (Y): -5.352 0.102 0.351 1.526 1.044 0.607 RESID 15 (V): -2.133 -0.353 0.081 0.239 0.440 0.241 RESID 16 (V): -5.630 0.123 2.177 1.414 0.885 -0.410 RESID 17 (A): 1.765 0.127 -0.106 0.734 2.850 0.062 RESID 18 (L): -4.870 0.096 2.152 -0.043 3.282 0.498 RESID 19 (A): -3.935 -0.333 -1.954 2.666 0.429 -0.783 RESID 20 (S): 0.947 -0.745 -2.528 -1.035 -2.154 -0.842 RESID 21 (N): 0.103 0.364 1.669 -1.014 -0.142 -0.466 RESID 22 (T): -4.640 0.351 0.310 2.014 2.549 0.430 RESID 23 (E): -7.608 0.916 1.337 2.065 0.860 0.297 RESID 24 (F): 0.654 -0.189 -2.034 2.827 2.968 2.051 RESID 25 (F): -0.503 -0.393 -0.789 0.987 1.072 -0.248 RESID 26 (L): -2.614 -0.441 0.704 0.054 0.942 0.650 RESID 27 (R): -2.543 0.193 0.307 -0.285 1.953 -0.428 RESID 28 (E): -1.553 0.162 -0.614 -1.854 1.196 -0.040 RESID 29 (K): 1.132 0.101 0.379 1.298 -0.882 -0.644 RESID 30 (D): 2.415 -0.121 -0.473 1.072 -0.463 0.529 RESID 31 (K): 0.884 0.093 0.075 0.359 1.410 -0.005 RESID 32 (M): 3.496 -0.067 0.795 2.433 -0.697 -0.145 RESID 33 (K): 2.657 0.106 -2.885 1.216 3.594 0.489 RESID 34 (M): -2.379 -0.077 -1.234 2.506 2.466 0.496 RESID 35 (A): -0.806 0.041 0.275 0.610 1.243 -1.059 RESID 36 (M): 2.430 -0.256 -2.146 3.586 3.057 0.236 RESID 37 (A): 1.033 0.476 0.585 -0.524 1.314 -0.220 RESID 38 (R): -0.638 0.329 0.967 0.487 1.627 1.200 RESID 39 (I): 0.169 0.007 1.077 0.986 0.676 0.442 RESID 40 (S): 1.155 0.074 ----- 0.988 0.077 0.922 RESID 41 (F): 0.671 -0.079 -0.480 2.480 2.926 0.144 RESID 42 (L): 1.115 0.526 -1.129 -0.812 1.425 0.403 RESID 43 (G): 5.580 ----- -0.334 0.974 ----- 0.361 RESID 44 (E): -0.240 -0.108 1.043 0.612 1.069 -0.001 RESID 45 (D): 1.199 -0.026 -0.658 1.190 2.200 0.315 RESID 46 (E): -0.905 0.893 0.491 0.303 2.190 -0.846 RESID 47 (L): -0.537 -0.235 -1.052 2.341 0.240 -0.311 RESID 48 (K): 0.580 0.288 -0.192 0.502 1.421 0.649 RESID 49 (V): 0.364 -0.272 -0.284 1.656 0.113 0.237 RESID 50 (S): 1.858 0.653 ----- 1.629 0.488 0.226 RESID 51 (Y): -0.222 -0.289 2.758 2.248 1.189 1.207 RESID 52 (A): -1.309 -0.065 -0.537 2.167 0.430 -0.801 RESID 53 (V): -0.931 0.142 0.448 0.911 2.283 0.752 RESID 54 (P): ----- 0.117 ----- 2.500 1.151 ----- RESID 55 (K): -3.955 0.223 ----- 2.041 0.230 0.231 RESID 56 (P): ----- 0.035 0.962 1.115 0.624 ----- RESID 57 (N): 1.608 0.008 -0.379 0.805 -0.047 -0.063 RESID 58 (G): 0.362 ----- 0.372 1.974 ----- -0.135 RESID 60 (R): 3.628 -0.189 -0.502 2.239 1.290 0.722 RESID 61 (K): 2.154 0.553 0.676 0.816 0.841 -0.064 RESID 62 (W): -3.641 -0.096 -1.587 1.302 0.417 -0.843 RESID 63 (E): -1.740 1.568 1.094 1.055 2.954 0.554 RESID 64 (T): 1.188 0.448 -0.935 1.900 0.845 0.952 RESID 65 (T): -1.577 0.680 1.050 -0.143 1.579 -0.669 RESID 66 (F): -2.563 0.175 0.625 0.993 3.397 0.029 RESID 67 (K): -2.017 0.622 0.970 1.100 1.313 0.056 RESID 68 (K): 3.780 0.387 0.932 1.317 2.263 0.197 RESID 69 (T): -1.333 -0.012 0.822 1.683 0.418 -0.021 RESID 70 (S): -5.416 -0.250 -1.268 1.713 1.075 -0.229 RESID 71 (D): -1.620 0.108 -0.056 -0.720 1.990 0.221 RESID 72 (D): 3.023 -0.271 0.219 2.138 1.418 0.495 RESID 73 (G): -1.838 ----- -0.674 0.153 ----- 0.244 RESID 74 (E): -2.106 0.175 -0.678 -0.285 0.201 0.572 RESID 75 (V): 1.541 0.857 0.464 1.627 -1.894 0.401 RESID 76 (Y): 3.164 -0.151 -1.012 1.706 2.336 1.019 RESID 77 (Y): 2.514 0.176 0.895 1.837 2.460 0.039 RESID 78 (S): 7.244 0.545 -0.758 -0.124 1.107 -0.048 RESID 79 (E): 2.290 -0.098 0.964 0.626 1.069 0.179 RESID 80 (E): 1.062 -0.146 1.028 1.531 1.236 -0.039 RESID 81 (A): -3.224 -0.155 -0.785 0.912 1.451 0.265 RESID 82 (K): 1.610 -0.092 0.475 -0.161 0.884 0.091 RESID 83 (K): -0.770 0.287 -2.096 0.219 2.743 -0.404 RESID 84 (K): 2.084 0.175 0.675 0.810 1.096 0.366 RESID 85 (V): -2.493 -0.339 -1.035 1.986 1.831 0.760 RESID 86 (E): -2.658 0.482 0.792 0.835 1.349 0.495 RESID 87 (V): 0.560 0.076 1.296 -0.405 0.642 -0.397 RESID 88 (L): -1.767 -0.208 0.622 1.581 1.270 0.479 RESID 89 (D): -2.961 0.021 -0.171 1.054 2.359 -0.636 RESID 90 (T): 0.093 -0.789 -3.471 -0.348 -1.557 -0.253 RESID 91 (D): -6.622 0.382 0.288 0.197 0.728 -1.979 RESID 92 (Y): 0.336 -0.496 -0.492 2.658 0.132 0.986 RESID 93 (K): -3.505 0.304 -0.125 2.829 3.483 -0.219 RESID 94 (S): 8.638 0.296 ----- 2.079 3.743 3.740 RESID 95 (Y): 7.387 0.733 -0.069 2.543 1.460 1.359 RESID 96 (A): 0.340 -0.431 -0.223 1.579 1.250 0.348 RESID 97 (V): -0.845 -0.220 -0.365 2.309 0.447 0.349 RESID 98 (I): 5.119 0.410 -0.377 -0.458 0.437 1.181 RESID 99 (Y): 1.371 0.458 -0.446 0.456 2.737 1.376 RESID 100 (A): 3.026 0.172 -0.190 1.547 3.243 1.087 RESID 101 (T): -0.910 0.650 0.704 0.632 1.870 0.578 RESID 102 (R): -3.694 -0.160 0.310 0.922 1.932 0.760 RESID 103 (V): -3.769 0.118 2.115 1.175 -1.274 -0.256 RESID 104 (K): 2.616 -0.100 -0.354 1.983 1.515 0.192 RESID 106 (G): 22.782 ----- ----- 1.483 ----- -0.355 RESID 107 (R): -0.207 -0.048 -0.132 0.483 0.274 -0.065 RESID 108 (T): 0.459 -0.269 -0.332 2.570 -1.212 0.271 RESID 109 (L): 7.123 -0.204 1.526 0.024 1.101 0.795 RESID 110 (H): 0.066 0.775 1.628 1.256 1.720 0.661 RESID 111 (M): 8.418 -0.230 -0.082 2.147 0.986 0.423 RESID 112 (M): 4.623 0.452 -0.463 1.231 2.918 0.602 RESID 113 (R): -4.497 0.066 0.293 1.095 4.385 0.713 RESID 114 (L): -4.817 -0.609 -0.327 0.917 -1.450 -1.319 RESID 115 (Y): -2.008 0.085 2.988 3.252 0.488 0.650 RESID 116 (S): -1.842 1.046 1.423 1.458 1.964 1.091 RESID 117 (R): 4.540 -0.405 -1.014 1.946 1.507 -0.016 RESID 118 (S): -0.704 0.248 0.953 0.416 1.251 0.593 RESID 119 (P): ----- -0.118 -0.828 0.966 0.329 ----- RESID 120 (E): 0.496 -0.042 -0.831 0.101 -0.814 -0.008 RESID 121 (V): 5.265 -0.060 -1.169 0.536 2.566 -0.323 RESID 122 (S): 0.778 -0.016 ----- 1.635 -0.067 0.137 RESID 123 (P): ----- ----- -1.710 1.314 ----- ----- RESID 124 (A): -0.664 0.003 0.951 1.161 1.176 0.344 RESID 125 (A): 0.106 0.259 -0.575 0.926 1.234 0.215 RESID 126 (T): -0.794 0.172 -0.390 3.025 -1.111 0.308 RESID 127 (A): -1.698 -0.032 2.256 1.182 0.260 0.232 RESID 128 (I): 0.908 -0.033 0.335 2.220 2.487 -0.701 RESID 129 (F): 0.917 0.000 -0.969 1.135 1.839 0.477 RESID 130 (R): -3.021 -0.439 1.105 2.010 0.238 0.841 RESID 131 (K): 2.642 0.114 0.127 0.708 0.965 0.226 RESID 132 (L): 3.884 -0.210 0.652 0.928 1.391 1.097 RESID 133 (A): 1.255 0.455 1.091 1.685 0.039 1.492 RESID 134 (G): 1.559 ----- 1.865 1.291 ----- -0.430 RESID 135 (E): 0.606 -0.089 -0.103 1.211 0.889 0.129 RESID 136 (R): 2.072 -0.280 -1.686 0.424 -1.438 -0.217 RESID 137 (N): -5.729 -0.288 -0.604 1.768 0.342 -0.821 RESID 138 (Y): 1.985 0.447 0.856 1.359 -2.324 -0.005 RESID 139 (T): 4.488 0.334 0.354 2.305 -0.603 -0.330 RESID 140 (D): -6.184 0.084 0.408 0.860 1.399 -0.058 RESID 141 (E): -0.538 0.180 -1.681 0.934 0.928 0.439 RESID 142 (M): 1.737 0.109 -3.053 -0.368 -0.440 0.142 RESID 143 (V): -0.955 0.088 1.637 2.523 -0.050 -0.831 RESID 144 (A): -1.347 -0.027 0.118 0.850 1.050 1.176 RESID 145 (M): -2.616 -0.040 1.937 -1.696 -4.010 0.052 RESID 146 (L): -0.915 -0.324 -0.312 2.394 -0.875 -0.453 RESID 147 (P): ----- -0.123 -0.838 0.893 0.566 ----- RESID 148 (R): 1.738 0.146 -0.819 0.232 2.256 -0.094 RESID 149 (Q): -4.120 0.541 -0.808 -0.867 0.505 -0.038 RESID 150 (E): -3.377 -0.126 0.403 1.382 0.604 0.106 RESID 151 (E): -0.666 -0.232 0.280 2.790 1.731 -0.817 RESID 152 (C): 4.128 0.163 -0.620 -3.944 4.273 1.597 RESID 153 (T): 4.087 0.077 -0.360 -0.909 1.633 0.239 RESID 154 (V): -4.147 -0.119 0.206 -0.167 0.482 -1.308 RESID 155 (D): 2.222 -0.271 -1.170 2.510 0.082 0.026 RESID 156 (E): 0.988 0.069 -1.096 -0.550 1.753 -0.189 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 145 Average Difference: -0.064 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 147 Average Difference: -0.080 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 143 Average Difference: 0.010 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 151 Average Difference: -1.062 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.716 ppm Count: 144 Average Difference: -1.083 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 145 Average Difference: -0.187 +/- 0.686 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.829 -0.029 RESID 4 (P): CA 64.300 64.300 62.487 1.813 RESID 4 (P): CB 33.000 33.000 32.649 0.351 RESID 5 (D): N 119.400 119.400 125.253 -5.853 RESID 5 (D): HA 4.510 4.510 4.633 -0.123 RESID 5 (D): C 177.100 177.100 177.771 -0.671 RESID 5 (D): CA 54.800 54.800 53.895 0.905 RESID 5 (D): CB 42.400 42.400 40.988 1.412 RESID 5 (D): H 8.090 8.090 8.580 -0.490 RESID 6 (R): N 124.800 124.800 127.916 -3.116 RESID 6 (R): C 177.300 177.300 177.491 -0.191 RESID 6 (R): CA 59.000 59.000 58.930 0.070 RESID 6 (R): CB 30.500 30.500 29.519 0.981 RESID 6 (R): H 8.590 8.590 8.815 -0.225 RESID 7 (S): N 113.800 113.800 115.114 -1.314 RESID 7 (S): CA 62.400 62.400 61.468 0.933 RESID 7 (S): CB 63.800 63.800 62.831 0.969 RESID 7 (S): H 8.240 8.240 8.382 -0.142 RESID 8 (E): N 120.200 120.200 120.608 -0.408 RESID 8 (E): HA 4.330 4.330 4.057 0.273 RESID 8 (E): C 177.100 177.100 179.141 -2.041 RESID 8 (E): CA 58.700 58.700 58.948 -0.248 RESID 8 (E): CB 30.900 30.900 29.627 1.273 RESID 8 (E): H 8.030 8.030 8.072 -0.042 RESID 9 (I): N 112.800 112.800 117.418 -4.618 RESID 9 (I): HA 4.350 4.350 3.873 0.477 RESID 9 (I): C 175.000 175.000 175.293 -0.293 RESID 9 (I): CA 63.400 63.400 61.919 1.481 RESID 9 (I): CB 40.000 40.000 37.780 2.220 RESID 9 (I): H 7.530 7.530 7.748 -0.218 RESID 10 (A): N 120.400 120.400 122.079 -1.679 RESID 10 (A): HA 4.070 4.070 4.548 -0.478 RESID 10 (A): C 177.500 177.500 177.354 0.146 RESID 10 (A): CA 54.000 54.000 53.722 0.278 RESID 10 (A): CB 20.400 20.400 19.217 1.183 RESID 10 (A): H 7.410 7.410 8.204 -0.794 RESID 11 (G): N 108.300 108.300 110.520 -2.220 RESID 11 (G): C 173.700 173.700 173.585 0.115 RESID 11 (G): CA 45.300 45.300 44.966 0.334 RESID 11 (G): H 8.780 8.780 8.324 0.456 RESID 12 (K): N 122.300 122.300 121.781 0.519 RESID 12 (K): HA 4.830 4.830 4.830 -0.000 RESID 12 (K): C 175.900 175.900 174.945 0.955 RESID 12 (K): CA 58.300 58.300 56.343 1.957 RESID 12 (K): CB 35.000 35.000 34.545 0.455 RESID 12 (K): H 8.740 8.740 7.676 1.064 RESID 13 (W): N 126.000 126.000 127.216 -1.216 RESID 13 (W): HA 4.630 4.630 5.165 -0.535 RESID 13 (W): C 173.300 173.300 174.637 -1.337 RESID 13 (W): CA 57.700 57.700 55.951 1.749 RESID 13 (W): CB 35.400 35.400 31.281 4.119 RESID 13 (W): H 9.440 9.440 9.796 -0.356 RESID 14 (Y): N 118.300 118.300 123.960 -5.660 RESID 14 (Y): HA 5.050 5.050 4.827 0.223 RESID 14 (Y): C 175.400 175.400 174.911 0.489 RESID 14 (Y): CA 58.800 58.800 57.410 1.390 RESID 14 (Y): CB 41.500 41.500 40.328 1.173 RESID 14 (Y): H 9.370 9.370 8.807 0.563 RESID 15 (V): N 124.200 124.200 126.360 -2.160 RESID 15 (V): HA 4.040 4.040 4.333 -0.293 RESID 15 (V): C 175.500 175.500 175.632 -0.132 RESID 15 (V): CA 62.700 62.700 62.798 -0.098 RESID 15 (V): CB 32.400 32.400 32.129 0.271 RESID 15 (V): H 9.000 9.000 8.659 0.341 RESID 16 (V): N 114.600 114.600 119.153 -4.553 RESID 16 (V): HA 4.650 4.650 4.512 0.138 RESID 16 (V): C 175.900 175.900 173.664 2.236 RESID 16 (V): CA 62.200 62.200 61.048 1.151 RESID 16 (V): CB 33.600 33.600 33.229 0.371 RESID 16 (V): H 8.420 8.420 8.993 -0.573 RESID 17 (A): N 122.900 122.900 121.040 1.860 RESID 17 (A): HA 5.270 5.270 5.016 0.254 RESID 17 (A): C 174.200 174.200 174.201 -0.001 RESID 17 (A): CA 53.100 53.100 52.385 0.715 RESID 17 (A): CB 24.100 24.100 21.349 2.751 RESID 17 (A): H 7.590 7.590 7.483 0.107 RESID 18 (L): N 118.000 118.000 122.259 -4.259 RESID 18 (L): HA 5.440 5.440 5.203 0.237 RESID 18 (L): C 176.100 176.100 173.925 2.175 RESID 18 (L): CA 54.000 54.000 53.998 0.002 RESID 18 (L): CB 49.800 49.800 46.399 3.401 RESID 18 (L): H 8.570 8.570 8.009 0.561 RESID 19 (A): N 120.300 120.300 124.318 -4.018 RESID 19 (A): HA 5.430 5.430 5.691 -0.261 RESID 19 (A): C 174.400 174.400 175.917 -1.517 RESID 19 (A): CA 52.700 52.700 50.083 2.617 RESID 19 (A): CB 23.100 23.100 22.668 0.432 RESID 19 (A): H 8.360 8.360 8.935 -0.575 RESID 20 (S): N 114.200 114.200 113.595 0.605 RESID 20 (S): HA 3.890 3.890 4.711 -0.821 RESID 20 (S): C 170.700 170.700 173.069 -2.369 RESID 20 (S): CA 57.200 57.200 57.865 -0.666 RESID 20 (S): CB 64.200 64.200 65.057 -0.857 RESID 20 (S): H 7.450 7.450 8.411 -0.961 RESID 21 (N): N 117.500 117.500 116.528 0.972 RESID 21 (N): HA 5.220 5.220 5.009 0.211 RESID 21 (N): C 176.500 176.500 175.188 1.312 RESID 21 (N): CA 52.500 52.500 53.419 -0.919 RESID 21 (N): CB 40.300 40.300 40.089 0.211 RESID 21 (N): H 7.980 7.980 8.517 -0.537 RESID 22 (T): N 112.100 112.100 117.165 -5.065 RESID 22 (T): HA 4.420 4.420 4.041 0.379 RESID 22 (T): C 174.800 174.800 174.695 0.105 RESID 22 (T): CA 63.200 63.200 61.186 2.014 RESID 22 (T): CB 71.800 71.800 69.181 2.619 RESID 22 (T): H 8.140 8.140 7.728 0.412 RESID 23 (E): N 122.700 122.700 129.735 -7.035 RESID 23 (E): HA 4.750 4.750 3.807 0.943 RESID 23 (E): C 178.800 178.800 177.618 1.182 RESID 23 (E): CA 61.300 61.300 59.215 2.086 RESID 23 (E): CB 30.300 30.300 29.415 0.885 RESID 23 (E): H 8.980 8.980 8.437 0.543 RESID 24 (F): N 118.200 118.200 117.651 0.549 RESID 24 (F): HA 3.980 3.980 4.169 -0.189 RESID 24 (F): C 175.900 175.900 177.976 -2.076 RESID 24 (F): CA 62.900 62.900 59.922 2.978 RESID 24 (F): CB 40.700 40.700 37.644 3.056 RESID 24 (F): H 8.610 8.610 6.546 2.064 RESID 25 (F): N 119.000 119.000 119.540 -0.540 RESID 25 (F): HA 3.840 3.840 4.255 -0.415 RESID 25 (F): C 176.500 176.500 177.482 -0.982 RESID 25 (F): CA 62.800 62.800 60.811 1.989 RESID 25 (F): CB 40.400 40.400 39.059 1.341 RESID 25 (F): H 7.730 7.730 8.107 -0.377 RESID 26 (L): N 115.900 115.900 118.642 -2.742 RESID 26 (L): HA 3.730 3.730 4.185 -0.455 RESID 26 (L): C 179.200 179.200 178.735 0.465 RESID 26 (L): CA 58.700 58.700 58.445 0.255 RESID 26 (L): CB 42.000 42.000 41.069 0.931 RESID 26 (L): H 8.380 8.380 7.686 0.694 RESID 27 (R): N 116.900 116.900 119.358 -2.458 RESID 27 (R): HA 4.110 4.110 4.008 0.102 RESID 27 (R): C 178.400 178.400 178.314 0.086 RESID 27 (R): CA 59.200 59.200 58.801 0.399 RESID 27 (R): CB 32.100 32.100 29.764 2.336 RESID 27 (R): H 7.720 7.720 8.233 -0.513 RESID 28 (E): N 116.000 116.000 117.475 -1.475 RESID 28 (E): HA 4.360 4.360 4.275 0.085 RESID 28 (E): C 178.200 178.200 178.976 -0.776 RESID 28 (E): CA 56.700 56.700 58.676 -1.976 RESID 28 (E): CB 30.900 30.900 29.845 1.055 RESID 28 (E): H 7.660 7.660 7.847 -0.187 RESID 29 (K): N 120.700 120.700 119.861 0.839 RESID 29 (K): HA 4.140 4.140 4.124 0.016 RESID 29 (K): C 177.900 177.900 177.586 0.314 RESID 29 (K): CA 59.900 59.900 58.545 1.355 RESID 29 (K): CB 31.400 31.400 32.190 -0.790 RESID 29 (K): H 7.910 7.910 8.676 -0.766 RESID 30 (D): N 118.800 118.800 116.354 2.446 RESID 30 (D): HA 4.390 4.390 4.505 -0.115 RESID 30 (D): C 177.000 177.000 177.469 -0.469 RESID 30 (D): CA 57.200 57.200 56.114 1.086 RESID 30 (D): CB 40.600 40.600 41.071 -0.471 RESID 30 (D): H 8.390 8.390 7.880 0.510 RESID 31 (K): N 118.000 118.000 117.406 0.594 RESID 31 (K): HA 4.390 4.390 4.437 -0.047 RESID 31 (K): C 177.200 177.200 177.409 -0.209 RESID 31 (K): CA 57.000 57.000 56.440 0.560 RESID 31 (K): CB 34.200 34.200 32.875 1.325 RESID 31 (K): H 8.110 8.110 8.179 -0.069 RESID 32 (M): N 120.300 120.300 117.826 2.474 RESID 32 (M): HA 4.520 4.520 4.603 -0.083 RESID 32 (M): C 176.200 176.200 175.140 1.060 RESID 32 (M): CA 58.000 58.000 55.643 2.357 RESID 32 (M): CB 33.500 33.500 34.129 -0.629 RESID 32 (M): H 7.240 7.240 7.486 -0.246 RESID 33 (K): N 120.200 120.200 117.581 2.619 RESID 33 (K): HA 4.700 4.700 4.524 0.176 RESID 33 (K): C 173.000 173.000 176.210 -3.210 RESID 33 (K): CA 56.100 56.100 54.626 1.474 RESID 33 (K): CB 39.100 39.100 35.035 4.065 RESID 33 (K): H 8.560 8.560 8.111 0.449 RESID 34 (M): N 118.300 118.300 120.487 -2.187 RESID 34 (M): HA 4.080 4.080 4.062 0.018 RESID 34 (M): C 173.800 173.800 174.963 -1.163 RESID 34 (M): CA 59.500 59.500 56.947 2.553 RESID 34 (M): CB 35.700 35.700 33.163 2.537 RESID 34 (M): H 8.370 8.370 7.889 0.481 RESID 35 (A): N 126.000 126.000 127.390 -1.390 RESID 35 (A): HA 5.260 5.260 5.142 0.118 RESID 35 (A): C 176.100 176.100 175.889 0.211 RESID 35 (A): CA 50.600 50.600 49.952 0.648 RESID 35 (A): CB 23.800 23.800 22.334 1.466 RESID 35 (A): H 7.360 7.360 8.277 -0.917 RESID 36 (M): N 117.100 117.100 115.092 2.008 RESID 36 (M): HA 5.280 5.280 5.425 -0.145 RESID 36 (M): C 172.600 172.600 174.700 -2.100 RESID 36 (M): CA 56.100 56.100 52.633 3.467 RESID 36 (M): CB 39.600 39.600 36.617 2.983 RESID 36 (M): H 8.920 8.920 8.656 0.264 RESID 37 (A): N 121.700 121.700 121.061 0.639 RESID 37 (A): HA 5.430 5.430 5.056 0.374 RESID 37 (A): C 175.400 175.400 174.759 0.641 RESID 37 (A): CA 51.200 51.200 51.757 -0.557 RESID 37 (A): CB 24.400 24.400 23.038 1.362 RESID 37 (A): H 8.980 8.980 9.330 -0.350 RESID 38 (R): N 120.400 120.400 120.119 0.281 RESID 38 (R): HA 5.150 5.150 4.830 0.321 RESID 38 (R): C 174.900 174.900 173.800 1.100 RESID 38 (R): CA 55.200 55.200 55.073 0.127 RESID 38 (R): CB 34.600 34.600 32.818 1.782 RESID 38 (R): H 9.180 9.180 7.986 1.194 RESID 39 (I): N 126.000 126.000 124.010 1.990 RESID 39 (I): HA 4.920 4.920 4.974 -0.054 RESID 39 (I): C 175.100 175.100 174.368 0.732 RESID 39 (I): CA 60.200 60.200 59.198 1.002 RESID 39 (I): CB 41.400 41.400 40.704 0.696 RESID 39 (I): H 8.930 8.930 8.523 0.407 RESID 40 (S): N 121.700 121.700 121.042 0.658 RESID 40 (S): HA 4.630 4.630 4.725 -0.095 RESID 40 (S): CA 57.900 57.900 57.243 0.657 RESID 40 (S): CB 66.300 66.300 66.186 0.114 RESID 40 (S): H 8.780 8.780 7.884 0.896 RESID 41 (F): N 122.300 122.300 121.965 0.335 RESID 41 (F): HA 4.650 4.650 4.763 -0.113 RESID 41 (F): C 175.900 175.900 176.198 -0.298 RESID 41 (F): CA 60.100 60.100 57.456 2.643 RESID 41 (F): CB 40.700 40.700 38.071 2.629 RESID 41 (F): H 9.080 9.080 8.971 0.109 RESID 42 (L): N 125.100 125.100 123.946 1.154 RESID 42 (L): HA 4.630 4.630 4.097 0.533 RESID 42 (L): C 176.400 176.400 177.521 -1.121 RESID 42 (L): CA 55.500 55.500 56.333 -0.833 RESID 42 (L): CB 43.800 43.800 42.365 1.435 RESID 42 (L): H 8.540 8.540 7.983 0.557 RESID 43 (G): N 108.700 108.700 102.571 6.129 RESID 43 (G): C 173.700 173.700 174.323 -0.623 RESID 43 (G): CA 45.900 45.900 44.995 0.905 RESID 43 (G): H 8.310 8.310 7.949 0.361 RESID 44 (E): N 120.300 120.300 121.047 -0.747 RESID 44 (E): HA 4.110 4.110 4.233 -0.123 RESID 44 (E): C 177.200 177.200 176.706 0.494 RESID 44 (E): CA 59.600 59.600 59.146 0.454 RESID 44 (E): CB 30.800 30.800 29.640 1.160 RESID 44 (E): H 8.900 8.900 8.873 0.027 RESID 45 (D): N 115.200 115.200 113.861 1.339 RESID 45 (D): HA 4.870 4.870 4.822 0.048 RESID 45 (D): C 174.500 174.500 175.508 -1.008 RESID 45 (D): CA 54.800 54.800 53.367 1.433 RESID 45 (D): CB 42.700 42.700 40.418 2.282 RESID 45 (D): H 8.500 8.500 8.154 0.346 RESID 46 (E): N 117.800 117.800 118.938 -1.138 RESID 46 (E): HA 5.570 5.570 4.644 0.926 RESID 46 (E): C 174.800 174.800 174.245 0.555 RESID 46 (E): CA 56.300 56.300 56.019 0.281 RESID 46 (E): CB 35.000 35.000 32.805 2.195 RESID 46 (E): H 7.450 7.450 8.291 -0.841 RESID 47 (L): N 124.200 124.200 124.737 -0.537 RESID 47 (L): HA 4.880 4.880 5.078 -0.198 RESID 47 (L): C 173.900 173.900 174.934 -1.034 RESID 47 (L): CA 55.300 55.300 52.923 2.377 RESID 47 (L): CB 46.100 46.100 45.776 0.324 RESID 47 (L): H 9.160 9.160 9.447 -0.287 RESID 48 (K): N 123.800 123.800 123.194 0.606 RESID 48 (K): HA 4.950 4.950 4.541 0.409 RESID 48 (K): C 174.300 174.300 174.482 -0.182 RESID 48 (K): CA 56.000 56.000 55.505 0.495 RESID 48 (K): CB 35.800 35.800 34.366 1.434 RESID 48 (K): H 9.020 9.020 8.392 0.628 RESID 49 (V): N 126.600 126.600 126.317 0.283 RESID 49 (V): HA 4.610 4.610 4.880 -0.270 RESID 49 (V): C 173.800 173.800 174.002 -0.202 RESID 49 (V): CA 61.300 61.300 59.709 1.591 RESID 49 (V): CB 35.300 35.300 35.119 0.181 RESID 49 (V): H 8.920 8.920 8.534 0.386 RESID 50 (S): N 120.900 120.900 119.630 1.270 RESID 50 (S): HA 4.860 4.860 4.223 0.637 RESID 50 (S): CA 57.300 57.300 55.970 1.330 RESID 50 (S): CB 65.100 65.100 65.269 -0.169 RESID 50 (S): H 8.360 8.360 8.346 0.014 RESID 51 (Y): N 122.000 122.000 123.529 -1.529 RESID 51 (Y): HA 4.850 4.850 5.085 -0.235 RESID 51 (Y): C 176.800 176.800 174.070 2.730 RESID 51 (Y): CA 58.200 58.200 55.771 2.429 RESID 51 (Y): CB 42.600 42.600 41.360 1.240 RESID 51 (Y): H 8.990 8.990 7.832 1.158 RESID 52 (A): N 124.000 124.000 125.358 -1.358 RESID 52 (A): HA 4.870 4.870 4.893 -0.023 RESID 52 (A): C 174.800 174.800 175.312 -0.512 RESID 52 (A): CA 53.000 53.000 50.867 2.133 RESID 52 (A): CB 21.800 21.800 21.175 0.625 RESID 52 (A): H 8.640 8.640 9.421 -0.781 RESID 53 (V): N 124.300 124.300 125.254 -0.954 RESID 53 (V): HA 4.770 4.770 4.670 0.100 RESID 53 (V): C 174.200 174.200 173.981 0.219 RESID 53 (V): CA 59.300 59.300 58.572 0.728 RESID 53 (V): CB 36.500 36.500 34.521 1.979 RESID 53 (V): H 9.120 9.120 8.376 0.744 RESID 54 (P): HA 4.700 4.700 4.547 0.153 RESID 54 (P): CA 64.700 64.700 62.123 2.576 RESID 54 (P): CB 32.900 32.900 32.752 0.148 RESID 55 (K): N 121.100 121.100 119.361 1.739 RESID 55 (K): HA 4.930 4.930 4.713 0.217 RESID 55 (K): CA 54.600 54.600 54.581 0.019 RESID 55 (K): CB 33.400 33.400 33.297 0.103 RESID 55 (K): H 8.040 8.040 8.280 -0.240 RESID 56 (P): HA 4.280 4.280 4.242 0.038 RESID 56 (P): C 177.200 177.200 176.679 0.521 RESID 56 (P): CA 66.400 66.400 64.763 1.637 RESID 56 (P): CB 32.300 32.300 31.784 0.516 RESID 57 (N): N 114.200 114.200 114.293 -0.093 RESID 57 (N): HA 4.720 4.720 4.803 -0.083 RESID 57 (N): C 174.900 174.900 174.503 0.397 RESID 57 (N): CA 54.000 54.000 52.544 1.456 RESID 57 (N): CB 39.300 39.300 39.106 0.194 RESID 57 (N): H 8.370 8.370 8.187 0.183 RESID 58 (G): N 106.500 106.500 106.947 -0.447 RESID 58 (G): C 172.000 172.000 170.754 1.246 RESID 58 (G): CA 47.000 47.000 44.945 2.055 RESID 58 (G): H 7.810 7.810 8.152 -0.342 RESID 60 (R): N 132.300 132.300 127.330 4.970 RESID 60 (R): HA 4.580 4.580 4.741 -0.161 RESID 60 (R): C 174.000 174.000 174.283 -0.283 RESID 60 (R): CA 56.500 56.500 55.324 1.176 RESID 60 (R): CB 32.400 32.400 32.255 0.145 RESID 60 (R): H 9.120 9.120 8.508 0.612 RESID 61 (K): N 126.200 126.200 124.457 1.743 RESID 61 (K): HA 5.520 5.520 4.930 0.590 RESID 61 (K): C 175.900 175.900 175.065 0.835 RESID 61 (K): CA 56.100 56.100 55.174 0.926 RESID 61 (K): CB 36.100 36.100 35.312 0.788 RESID 61 (K): H 8.500 8.500 8.494 0.006 RESID 62 (W): N 121.900 121.900 125.937 -4.037 RESID 62 (W): HA 4.860 4.860 4.971 -0.111 RESID 62 (W): C 171.900 171.900 173.493 -1.593 RESID 62 (W): CA 57.700 57.700 56.491 1.209 RESID 62 (W): CB 31.300 31.300 31.186 0.114 RESID 62 (W): H 8.070 8.070 8.937 -0.867 RESID 63 (E): N 117.100 117.100 119.654 -2.554 RESID 63 (E): HA 5.610 5.610 3.987 1.623 RESID 63 (E): C 175.500 175.500 174.161 1.339 RESID 63 (E): CA 55.200 55.200 54.150 1.050 RESID 63 (E): CB 35.100 35.100 32.452 2.648 RESID 63 (E): H 8.450 8.450 7.787 0.663 RESID 64 (T): N 117.400 117.400 115.985 1.415 RESID 64 (T): HA 4.600 4.600 4.168 0.432 RESID 64 (T): C 171.800 171.800 172.419 -0.619 RESID 64 (T): CA 63.000 63.000 61.195 1.805 RESID 64 (T): CB 72.700 72.700 72.265 0.435 RESID 64 (T): H 8.980 8.980 7.897 1.083 RESID 65 (T): N 119.100 119.100 119.823 -0.723 RESID 65 (T): HA 5.260 5.260 4.443 0.817 RESID 65 (T): C 173.700 173.700 172.849 0.851 RESID 65 (T): CA 62.300 62.300 62.285 0.015 RESID 65 (T): CB 71.100 71.100 69.698 1.402 RESID 65 (T): H 8.380 8.380 8.295 0.085 RESID 66 (F): N 123.400 123.400 126.262 -2.862 RESID 66 (F): HA 4.830 4.830 4.734 0.096 RESID 66 (F): C 174.200 174.200 173.777 0.423 RESID 66 (F): CA 58.100 58.100 56.673 1.427 RESID 66 (F): CB 45.600 45.600 42.301 3.299 RESID 66 (F): H 9.590 9.590 9.465 0.125 RESID 67 (K): N 119.700 119.700 121.733 -2.033 RESID 67 (K): HA 5.520 5.520 4.902 0.618 RESID 67 (K): C 176.500 176.500 175.555 0.945 RESID 67 (K): CA 55.500 55.500 54.417 1.083 RESID 67 (K): CB 37.300 37.300 35.998 1.302 RESID 67 (K): H 8.880 8.880 8.723 0.157 RESID 68 (K): N 129.100 129.100 125.272 3.828 RESID 68 (K): HA 4.880 4.880 4.346 0.534 RESID 68 (K): C 177.400 177.400 176.465 0.935 RESID 68 (K): CA 58.700 58.700 57.434 1.266 RESID 68 (K): CB 35.300 35.300 32.953 2.348 RESID 68 (K): H 8.850 8.850 8.645 0.205 RESID 69 (T): N 118.500 118.500 120.359 -1.859 RESID 69 (T): HA 4.710 4.710 4.712 -0.002 RESID 69 (T): C 174.600 174.600 174.282 0.318 RESID 69 (T): CA 61.900 61.900 59.746 2.154 RESID 69 (T): CB 70.800 70.800 70.221 0.579 RESID 69 (T): H 8.720 8.720 8.599 0.121 RESID 70 (S): N 111.800 111.800 117.650 -5.850 RESID 70 (S): HA 4.420 4.420 4.644 -0.224 RESID 70 (S): C 174.500 174.500 175.586 -1.086 RESID 70 (S): CA 59.300 59.300 59.083 0.217 RESID 70 (S): CB 64.400 64.400 63.203 1.197 RESID 70 (S): H 8.350 8.350 8.523 -0.173 RESID 71 (D): N 121.100 121.100 122.914 -1.814 RESID 71 (D): HA 4.380 4.380 4.244 0.136 RESID 71 (D): C 175.600 175.600 175.746 -0.146 RESID 71 (D): CA 56.100 56.100 56.725 -0.625 RESID 71 (D): CB 43.000 43.000 40.827 2.173 RESID 71 (D): H 7.960 7.960 7.790 0.170 RESID 72 (D): N 121.000 121.000 118.113 2.887 RESID 72 (D): HA 4.450 4.450 4.573 -0.123 RESID 72 (D): C 175.900 175.900 175.867 0.033 RESID 72 (D): CA 56.100 56.100 53.992 2.108 RESID 72 (D): CB 42.100 42.100 40.880 1.220 RESID 72 (D): H 8.500 8.500 7.796 0.704 RESID 73 (G): N 109.100 109.100 113.285 -4.185 RESID 73 (G): C 172.800 172.800 174.239 -1.439 RESID 73 (G): CA 45.500 45.500 45.447 0.053 RESID 73 (G): H 8.200 8.200 8.288 -0.088 RESID 74 (E): N 123.300 123.300 125.605 -2.305 RESID 74 (E): HA 4.770 4.770 4.490 0.280 RESID 74 (E): C 173.600 173.600 174.282 -0.682 RESID 74 (E): CA 55.400 55.400 55.779 -0.379 RESID 74 (E): CB 30.600 30.600 30.323 0.277 RESID 74 (E): H 8.780 8.780 8.271 0.509 RESID 75 (V): N 123.500 123.500 122.120 1.380 RESID 75 (V): HA 5.040 5.040 4.206 0.834 RESID 75 (V): C 174.100 174.100 173.690 0.410 RESID 75 (V): CA 62.500 62.500 60.900 1.600 RESID 75 (V): CB 34.000 34.000 35.731 -1.731 RESID 75 (V): H 7.870 7.870 7.542 0.328 RESID 76 (Y): N 125.000 125.000 121.896 3.104 RESID 76 (Y): HA 5.240 5.240 5.316 -0.076 RESID 76 (Y): C 174.300 174.300 175.227 -0.927 RESID 76 (Y): CA 57.800 57.800 56.142 1.658 RESID 76 (Y): CB 43.700 43.700 41.411 2.289 RESID 76 (Y): H 9.360 9.360 8.312 1.048 RESID 77 (Y): N 120.500 120.500 117.419 3.081 RESID 77 (Y): HA 5.880 5.880 5.594 0.286 RESID 77 (Y): C 174.600 174.600 173.666 0.934 RESID 77 (Y): CA 58.000 58.000 56.271 1.729 RESID 77 (Y): CB 44.600 44.600 42.028 2.572 RESID 77 (Y): H 9.480 9.480 9.451 0.029 RESID 78 (S): N 125.100 125.100 118.285 6.815 RESID 78 (S): HA 4.830 4.830 4.227 0.603 RESID 78 (S): C 174.300 174.300 174.595 -0.295 RESID 78 (S): CA 55.600 55.600 56.409 -0.809 RESID 78 (S): CB 64.400 64.400 63.286 1.114 RESID 78 (S): H 8.570 8.570 8.459 0.111 RESID 79 (E): N 130.000 130.000 126.983 3.017 RESID 79 (E): HA 3.980 3.980 4.065 -0.085 RESID 79 (E): C 178.600 178.600 177.638 0.962 RESID 79 (E): CA 60.100 60.100 59.292 0.808 RESID 79 (E): CB 30.500 30.500 29.328 1.172 RESID 79 (E): H 8.670 8.670 8.425 0.245 RESID 80 (E): N 118.900 118.900 118.123 0.777 RESID 80 (E): HA 4.000 4.000 4.170 -0.170 RESID 80 (E): C 177.700 177.700 176.560 1.140 RESID 80 (E): CA 60.000 60.000 58.651 1.349 RESID 80 (E): CB 30.500 30.500 29.070 1.429 RESID 80 (E): H 8.560 8.560 8.639 -0.079 RESID 81 (A): N 117.600 117.600 121.002 -3.402 RESID 81 (A): HA 4.390 4.390 4.438 -0.048 RESID 81 (A): C 176.000 176.000 177.061 -1.061 RESID 81 (A): CA 52.400 52.400 51.242 1.158 RESID 81 (A): CB 20.600 20.600 18.745 1.855 RESID 81 (A): H 7.410 7.410 7.726 -0.316 RESID 82 (K): N 118.300 118.300 116.978 1.322 RESID 82 (K): HA 3.870 3.870 3.960 -0.090 RESID 82 (K): C 175.100 175.100 174.658 0.442 RESID 82 (K): CA 57.200 57.200 57.368 -0.168 RESID 82 (K): CB 30.300 30.300 29.695 0.605 RESID 82 (K): H 7.830 7.830 7.703 0.127 RESID 83 (K): N 118.400 118.400 119.478 -1.078 RESID 83 (K): HA 5.440 5.440 5.227 0.213 RESID 83 (K): C 172.400 172.400 174.435 -2.035 RESID 83 (K): CA 55.500 55.500 55.263 0.237 RESID 83 (K): CB 40.100 40.100 37.460 2.640 RESID 83 (K): H 7.150 7.150 7.506 -0.356 RESID 84 (K): N 130.000 130.000 127.894 2.106 RESID 84 (K): HA 5.680 5.680 5.466 0.214 RESID 84 (K): C 174.900 174.900 174.261 0.639 RESID 84 (K): CA 55.700 55.700 54.920 0.780 RESID 84 (K): CB 38.000 38.000 36.926 1.074 RESID 84 (K): H 9.540 9.540 9.132 0.408 RESID 85 (V): N 121.100 121.100 123.448 -2.348 RESID 85 (V): HA 4.980 4.980 5.368 -0.388 RESID 85 (V): C 173.000 173.000 174.070 -1.070 RESID 85 (V): CA 61.400 61.400 59.420 1.980 RESID 85 (V): CB 36.700 36.700 34.847 1.853 RESID 85 (V): H 9.510 9.510 8.688 0.822 RESID 86 (E): N 123.700 123.700 126.268 -2.568 RESID 86 (E): HA 5.320 5.320 4.839 0.481 RESID 86 (E): C 175.800 175.800 175.049 0.751 RESID 86 (E): CA 54.700 54.700 53.856 0.844 RESID 86 (E): CB 34.200 34.200 32.825 1.375 RESID 86 (E): H 8.830 8.830 8.276 0.554 RESID 87 (V): N 125.400 125.400 124.907 0.493 RESID 87 (V): HA 4.170 4.170 4.091 0.079 RESID 87 (V): C 176.000 176.000 174.711 1.289 RESID 87 (V): CA 63.500 63.500 63.875 -0.375 RESID 87 (V): CB 32.000 32.000 31.306 0.694 RESID 87 (V): H 8.760 8.760 9.128 -0.368 RESID 88 (L): N 128.000 128.000 130.043 -2.043 RESID 88 (L): HA 4.390 4.390 4.542 -0.152 RESID 88 (L): C 177.200 177.200 176.581 0.619 RESID 88 (L): CA 57.000 57.000 55.206 1.794 RESID 88 (L): CB 44.200 44.200 42.963 1.237 RESID 88 (L): H 8.990 8.990 8.466 0.524 RESID 89 (D): N 113.900 113.900 116.515 -2.615 RESID 89 (D): HA 4.780 4.780 4.754 0.026 RESID 89 (D): C 173.900 173.900 173.918 -0.018 RESID 89 (D): CA 55.900 55.900 54.829 1.071 RESID 89 (D): CB 46.600 46.600 43.844 2.756 RESID 89 (D): H 7.140 7.140 7.717 -0.577 RESID 90 (T): N 119.500 119.500 119.249 0.251 RESID 90 (T): HA 3.800 3.800 4.597 -0.797 RESID 90 (T): C 169.800 169.800 173.093 -3.293 RESID 90 (T): CA 61.500 61.500 61.738 -0.238 RESID 90 (T): CB 69.200 69.200 70.256 -1.056 RESID 90 (T): H 8.070 8.070 8.319 -0.249 RESID 91 (D): N 122.400 122.400 128.146 -5.746 RESID 91 (D): HA 4.850 4.850 4.575 0.275 RESID 91 (D): C 176.800 176.800 176.162 0.638 RESID 91 (D): CA 53.900 53.900 53.866 0.034 RESID 91 (D): CB 41.900 41.900 41.069 0.831 RESID 91 (D): H 6.790 6.790 8.722 -1.932 RESID 92 (Y): N 115.100 115.100 115.181 -0.081 RESID 92 (Y): HA 3.510 3.510 4.020 -0.510 RESID 92 (Y): C 173.900 173.900 174.647 -0.747 RESID 92 (Y): CA 62.300 62.300 59.417 2.882 RESID 92 (Y): CB 36.600 36.600 36.465 0.135 RESID 92 (Y): H 9.420 9.420 8.430 0.990 RESID 93 (K): N 112.300 112.300 115.802 -3.502 RESID 93 (K): HA 4.670 4.670 4.365 0.305 RESID 93 (K): C 175.600 175.600 175.754 -0.154 RESID 93 (K): CA 59.500 59.500 56.713 2.787 RESID 93 (K): CB 37.800 37.800 34.275 3.525 RESID 93 (K): H 8.080 8.080 8.322 -0.242 RESID 94 (S): N 120.300 120.300 112.052 8.248 RESID 94 (S): HA 4.820 4.820 4.487 0.333 RESID 94 (S): CA 61.200 61.200 59.137 2.063 RESID 94 (S): CB 68.800 68.800 64.832 3.968 RESID 94 (S): H 11.420 11.420 7.692 3.728 RESID 95 (Y): N 122.700 122.700 115.239 7.461 RESID 95 (Y): HA 6.150 6.150 5.300 0.850 RESID 95 (Y): C 173.500 173.500 173.561 -0.061 RESID 95 (Y): CA 58.600 58.600 56.036 2.564 RESID 95 (Y): CB 42.600 42.600 40.949 1.651 RESID 95 (Y): H 8.490 8.490 7.119 1.371 RESID 96 (A): N 120.900 120.900 120.826 0.074 RESID 96 (A): HA 4.550 4.550 4.965 -0.415 RESID 96 (A): C 174.700 174.700 175.000 -0.300 RESID 96 (A): CA 53.500 53.500 51.786 1.714 RESID 96 (A): CB 23.700 23.700 22.660 1.040 RESID 96 (A): H 9.010 9.010 8.660 0.350 RESID 97 (V): N 121.700 121.700 122.339 -0.639 RESID 97 (V): HA 5.020 5.020 5.236 -0.216 RESID 97 (V): C 174.300 174.300 174.645 -0.345 RESID 97 (V): CA 63.200 63.200 60.784 2.416 RESID 97 (V): CB 33.600 33.600 33.343 0.257 RESID 97 (V): H 9.310 9.310 8.876 0.434 RESID 98 (I): N 129.600 129.600 123.813 5.787 RESID 98 (I): HA 5.050 5.050 4.642 0.408 RESID 98 (I): C 174.000 174.000 174.292 -0.292 RESID 98 (I): CA 59.200 59.200 59.704 -0.504 RESID 98 (I): CB 42.700 42.700 42.420 0.280 RESID 98 (I): H 9.550 9.550 8.202 1.348 RESID 99 (Y): N 128.100 128.100 126.536 1.564 RESID 99 (Y): HA 5.260 5.260 4.780 0.480 RESID 99 (Y): C 173.700 173.700 174.121 -0.421 RESID 99 (Y): CA 57.700 57.700 57.233 0.468 RESID 99 (Y): CB 42.200 42.200 39.615 2.585 RESID 99 (Y): H 9.550 9.550 8.103 1.447 RESID 100 (A): N 134.400 134.400 131.550 2.850 RESID 100 (A): HA 5.720 5.720 5.590 0.130 RESID 100 (A): C 175.500 175.500 175.752 -0.252 RESID 100 (A): CA 51.400 51.400 49.914 1.486 RESID 100 (A): CB 24.900 24.900 21.618 3.282 RESID 100 (A): H 9.610 9.610 8.407 1.203 RESID 101 (T): N 116.200 116.200 117.553 -1.353 RESID 101 (T): HA 5.450 5.450 4.911 0.539 RESID 101 (T): C 173.600 173.600 173.055 0.545 RESID 101 (T): CA 62.000 62.000 61.330 0.670 RESID 101 (T): CB 73.100 73.100 71.235 1.865 RESID 101 (T): H 9.430 9.430 8.830 0.600 RESID 102 (R): N 125.700 125.700 129.743 -4.043 RESID 102 (R): HA 5.210 5.210 5.421 -0.211 RESID 102 (R): C 173.900 173.900 173.633 0.267 RESID 102 (R): CA 55.500 55.500 54.573 0.927 RESID 102 (R): CB 36.100 36.100 34.152 1.948 RESID 102 (R): H 8.970 8.970 8.277 0.693 RESID 103 (V): N 122.100 122.100 126.054 -3.954 RESID 103 (V): HA 4.770 4.770 4.557 0.213 RESID 103 (V): C 175.700 175.700 174.434 1.266 RESID 103 (V): CA 62.400 62.400 61.105 1.295 RESID 103 (V): CB 33.400 33.400 33.620 -0.220 RESID 103 (V): H 7.870 7.870 8.110 -0.240 RESID 104 (K): N 130.100 130.100 127.624 2.476 RESID 104 (K): HA 4.460 4.460 4.529 -0.069 RESID 104 (K): C 175.400 175.400 176.113 -0.713 RESID 104 (K): CA 56.000 56.000 54.607 1.393 RESID 104 (K): CB 36.400 36.400 34.936 1.464 RESID 104 (K): H 8.980 8.980 8.691 0.289 RESID 106 (G): N 136.200 136.200 113.104 23.096 RESID 106 (G): CA 46.400 46.400 44.959 1.441 RESID 106 (G): H 8.330 8.330 8.609 -0.279 RESID 107 (R): N 121.300 121.300 121.825 -0.525 RESID 107 (R): HA 4.670 4.670 4.695 -0.025 RESID 107 (R): C 174.500 174.500 174.463 0.037 RESID 107 (R): CA 55.400 55.400 54.899 0.501 RESID 107 (R): CB 33.200 33.200 32.904 0.296 RESID 107 (R): H 7.880 7.880 7.913 -0.033 RESID 108 (T): N 118.800 118.800 117.901 0.899 RESID 108 (T): HA 4.490 4.490 4.739 -0.249 RESID 108 (T): C 173.400 173.400 173.734 -0.334 RESID 108 (T): CA 64.100 64.100 61.802 2.298 RESID 108 (T): CB 69.800 69.800 70.684 -0.884 RESID 108 (T): H 8.650 8.650 8.339 0.311 RESID 109 (L): N 128.900 128.900 122.593 6.307 RESID 109 (L): HA 4.730 4.730 4.843 -0.113 RESID 109 (L): C 175.700 175.700 174.248 1.452 RESID 109 (L): CA 54.300 54.300 53.991 0.309 RESID 109 (L): CB 46.500 46.500 45.459 1.041 RESID 109 (L): H 9.220 9.220 8.274 0.946 RESID 110 (H): N 116.200 116.200 115.606 0.594 RESID 110 (H): HA 6.040 6.040 5.274 0.766 RESID 110 (H): C 175.300 175.300 173.730 1.570 RESID 110 (H): CA 55.300 55.300 54.073 1.227 RESID 110 (H): CB 34.500 34.500 32.878 1.622 RESID 110 (H): H 8.490 8.490 7.668 0.822 RESID 111 (M): N 123.400 123.400 115.064 8.336 RESID 111 (M): HA 4.550 4.550 4.709 -0.159 RESID 111 (M): C 174.000 174.000 173.543 0.457 RESID 111 (M): CA 56.600 56.600 54.922 1.678 RESID 111 (M): CB 37.800 37.800 36.928 0.872 RESID 111 (M): H 9.090 9.090 8.676 0.414 RESID 112 (M): N 122.900 122.900 118.684 4.216 RESID 112 (M): HA 5.670 5.670 5.178 0.492 RESID 112 (M): C 175.400 175.400 175.776 -0.376 RESID 112 (M): CA 55.100 55.100 53.665 1.435 RESID 112 (M): CB 37.200 37.200 34.143 3.057 RESID 112 (M): H 9.120 9.120 8.676 0.444 RESID 113 (R): N 119.500 119.500 124.007 -4.507 RESID 113 (R): HA 5.050 5.050 4.804 0.246 RESID 113 (R): C 173.800 173.800 173.467 0.333 RESID 113 (R): CA 56.000 56.000 54.864 1.137 RESID 113 (R): CB 38.600 38.600 34.150 4.450 RESID 113 (R): H 9.390 9.390 8.475 0.915 RESID 114 (L): N 124.400 124.400 128.933 -4.533 RESID 114 (L): HA 5.030 5.030 5.572 -0.542 RESID 114 (L): C 174.200 174.200 174.471 -0.271 RESID 114 (L): CA 54.100 54.100 53.242 0.858 RESID 114 (L): CB 43.900 43.900 45.478 -1.578 RESID 114 (L): H 8.020 8.020 9.217 -1.197 RESID 115 (Y): N 126.000 126.000 127.848 -1.848 RESID 115 (Y): HA 5.800 5.800 5.762 0.038 RESID 115 (Y): C 176.500 176.500 173.406 3.094 RESID 115 (Y): CA 58.000 58.000 54.760 3.240 RESID 115 (Y): CB 42.900 42.900 42.494 0.406 RESID 115 (Y): H 9.540 9.540 8.853 0.687 RESID 116 (S): N 113.200 113.200 114.844 -1.644 RESID 116 (S): HA 5.840 5.840 4.746 1.094 RESID 116 (S): C 175.400 175.400 174.153 1.247 RESID 116 (S): CA 56.600 56.600 55.118 1.482 RESID 116 (S): CB 67.700 67.700 65.884 1.816 RESID 116 (S): H 9.930 9.930 8.918 1.012 RESID 117 (R): N 130.500 130.500 125.790 4.710 RESID 117 (R): HA 3.680 3.680 4.115 -0.435 RESID 117 (R): C 175.400 175.400 176.272 -0.872 RESID 117 (R): CA 58.300 58.300 55.773 2.527 RESID 117 (R): CB 32.500 32.500 30.668 1.832 RESID 117 (R): H 8.350 8.350 8.192 0.158 RESID 118 (S): N 111.300 111.300 113.052 -1.752 RESID 118 (S): HA 4.990 4.990 4.742 0.248 RESID 118 (S): C 173.400 173.400 172.438 0.962 RESID 118 (S): CA 54.800 54.800 54.956 -0.156 RESID 118 (S): CB 65.800 65.800 64.491 1.309 RESID 118 (S): H 7.980 7.980 7.436 0.544 RESID 119 (P): HA 3.970 3.970 4.061 -0.091 RESID 119 (P): C 175.500 175.500 176.061 -0.561 RESID 119 (P): CA 65.100 65.100 64.482 0.618 RESID 119 (P): CB 32.200 32.200 31.951 0.249 RESID 120 (E): N 117.500 117.500 116.748 0.752 RESID 120 (E): HA 4.260 4.260 4.348 -0.088 RESID 120 (E): C 174.500 174.500 175.014 -0.514 RESID 120 (E): CA 55.800 55.800 55.640 0.160 RESID 120 (E): CB 29.700 29.700 31.256 -1.556 RESID 120 (E): H 7.410 7.410 7.377 0.033 RESID 121 (V): N 124.900 124.900 118.540 6.360 RESID 121 (V): HA 4.140 4.140 4.235 -0.095 RESID 121 (V): C 174.400 174.400 176.083 -1.683 RESID 121 (V): CA 61.700 61.700 61.284 0.416 RESID 121 (V): CB 34.100 34.100 33.139 0.961 RESID 121 (V): H 7.900 7.900 8.184 -0.284 RESID 122 (S): N 124.500 124.500 123.087 1.413 RESID 122 (S): HA 4.750 4.750 4.814 -0.064 RESID 122 (S): CA 57.300 57.300 55.923 1.377 RESID 122 (S): CB 64.500 64.500 63.887 0.613 RESID 122 (S): H 8.680 8.680 8.248 0.432 RESID 123 (P): C 175.600 175.600 177.734 -2.134 RESID 123 (P): CA 65.900 65.900 65.463 0.437 RESID 124 (A): N 120.100 120.100 119.085 1.015 RESID 124 (A): HA 4.070 4.070 4.160 -0.090 RESID 124 (A): C 179.900 179.900 179.188 0.712 RESID 124 (A): CA 55.800 55.800 54.302 1.498 RESID 124 (A): CB 19.100 19.100 18.024 1.076 RESID 124 (A): H 8.030 8.030 8.250 -0.220 RESID 125 (A): N 121.100 121.100 121.476 -0.376 RESID 125 (A): HA 3.430 3.430 2.954 0.476 RESID 125 (A): C 179.200 179.200 179.346 -0.146 RESID 125 (A): CA 55.600 55.600 54.616 0.984 RESID 125 (A): CB 19.200 19.200 18.102 1.097 RESID 125 (A): H 7.510 7.510 8.300 -0.790 RESID 126 (T): N 113.200 113.200 113.769 -0.569 RESID 126 (T): HA 4.150 4.150 3.997 0.153 RESID 126 (T): C 176.100 176.100 176.358 -0.258 RESID 126 (T): CA 68.900 68.900 66.107 2.793 RESID 126 (T): CB 67.700 67.700 68.620 -0.920 RESID 126 (T): H 7.820 7.820 7.477 0.343 RESID 127 (A): N 123.100 123.100 124.878 -1.778 RESID 127 (A): HA 4.080 4.080 4.109 -0.029 RESID 127 (A): C 181.100 181.100 179.015 2.085 RESID 127 (A): CA 56.200 56.200 55.043 1.157 RESID 127 (A): CB 18.700 18.700 18.378 0.322 RESID 127 (A): H 7.900 7.900 7.581 0.319 RESID 128 (I): N 120.900 120.900 119.904 0.996 RESID 128 (I): HA 3.740 3.740 3.776 -0.036 RESID 128 (I): C 177.300 177.300 176.937 0.363 RESID 128 (I): CA 65.600 65.600 63.301 2.299 RESID 128 (I): CB 39.400 39.400 36.908 2.492 RESID 128 (I): H 7.640 7.640 8.199 -0.559 RESID 129 (F): N 120.300 120.300 119.452 0.848 RESID 129 (F): HA 4.010 4.010 3.993 0.017 RESID 129 (F): C 176.100 176.100 177.070 -0.970 RESID 129 (F): CA 63.300 63.300 62.128 1.172 RESID 129 (F): CB 40.900 40.900 39.017 1.883 RESID 129 (F): H 8.250 8.250 7.748 0.502 RESID 130 (R): N 116.300 116.300 119.444 -3.144 RESID 130 (R): HA 3.560 3.560 3.931 -0.371 RESID 130 (R): C 179.400 179.400 178.085 1.315 RESID 130 (R): CA 61.100 61.100 59.110 1.990 RESID 130 (R): CB 30.600 30.600 30.182 0.418 RESID 130 (R): H 8.650 8.650 7.785 0.865 RESID 131 (K): N 122.200 122.200 120.267 1.933 RESID 131 (K): HA 4.030 4.030 3.960 0.070 RESID 131 (K): C 179.300 179.300 179.079 0.221 RESID 131 (K): CA 60.500 60.500 59.840 0.659 RESID 131 (K): CB 33.200 33.200 32.304 0.895 RESID 131 (K): H 8.020 8.020 7.655 0.365 RESID 132 (L): N 120.300 120.300 116.219 4.081 RESID 132 (L): HA 3.930 3.930 4.008 -0.078 RESID 132 (L): C 179.600 179.600 178.737 0.863 RESID 132 (L): CA 58.600 58.600 57.848 0.752 RESID 132 (L): CB 42.500 42.500 41.102 1.399 RESID 132 (L): H 8.450 8.450 7.430 1.020 RESID 133 (A): N 122.400 122.400 121.317 1.083 RESID 133 (A): HA 3.970 3.970 3.543 0.427 RESID 133 (A): C 180.400 180.400 179.296 1.104 RESID 133 (A): CA 56.000 56.000 54.307 1.692 RESID 133 (A): CB 16.900 16.900 16.904 -0.004 RESID 133 (A): H 8.750 8.750 7.254 1.496 RESID 134 (G): N 107.400 107.400 106.627 0.773 RESID 134 (G): C 178.200 178.200 176.622 1.578 RESID 134 (G): CA 48.100 48.100 46.926 1.174 RESID 134 (G): H 8.130 8.130 8.564 -0.434 RESID 135 (E): N 121.900 121.900 120.950 0.950 RESID 135 (E): HA 4.050 4.050 4.156 -0.106 RESID 135 (E): C 177.400 177.400 177.055 0.345 RESID 135 (E): CA 59.300 59.300 58.150 1.150 RESID 135 (E): CB 30.400 30.400 29.391 1.009 RESID 135 (E): H 7.730 7.730 7.637 0.093 RESID 136 (R): N 118.000 118.000 117.467 0.533 RESID 136 (R): HA 4.150 4.150 4.373 -0.223 RESID 136 (R): C 173.500 173.500 175.452 -1.952 RESID 136 (R): CA 55.800 55.800 55.622 0.178 RESID 136 (R): CB 28.900 28.900 30.769 -1.869 RESID 136 (R): H 7.130 7.130 7.361 -0.231 RESID 137 (N): N 109.600 109.600 116.218 -6.618 RESID 137 (N): HA 4.150 4.150 4.476 -0.326 RESID 137 (N): C 174.200 174.200 174.857 -0.657 RESID 137 (N): CA 56.000 56.000 54.660 1.339 RESID 137 (N): CB 37.200 37.200 36.313 0.887 RESID 137 (N): H 7.560 7.560 8.316 -0.756 RESID 138 (Y): N 118.600 118.600 117.046 1.554 RESID 138 (Y): HA 5.290 5.290 4.786 0.504 RESID 138 (Y): C 175.900 175.900 174.840 1.060 RESID 138 (Y): CA 57.700 57.700 56.495 1.205 RESID 138 (Y): CB 37.600 37.600 39.758 -2.158 RESID 138 (Y): H 8.020 8.020 8.007 0.013 RESID 139 (T): N 115.000 115.000 110.222 4.778 RESID 139 (T): HA 4.420 4.420 4.035 0.385 RESID 139 (T): C 175.500 175.500 174.984 0.516 RESID 139 (T): CA 61.400 61.400 59.337 2.063 RESID 139 (T): CB 71.400 71.400 71.994 -0.594 RESID 139 (T): H 7.740 7.740 7.901 -0.161 RESID 140 (D): N 117.900 117.900 124.332 -6.432 RESID 140 (D): HA 4.260 4.260 4.132 0.128 RESID 140 (D): C 178.400 178.400 177.498 0.902 RESID 140 (D): CA 59.000 59.000 58.288 0.712 RESID 140 (D): CB 41.800 41.800 40.741 1.059 RESID 140 (D): H 8.630 8.630 8.671 -0.041 RESID 141 (E): N 116.800 116.800 118.417 -1.617 RESID 141 (E): HA 4.270 4.270 4.075 0.195 RESID 141 (E): C 176.200 176.200 177.676 -1.476 RESID 141 (E): CA 59.100 59.100 58.269 0.831 RESID 141 (E): CB 30.100 30.100 29.422 0.678 RESID 141 (E): H 8.500 8.500 8.180 0.320 RESID 142 (M): N 117.400 117.400 115.462 1.938 RESID 142 (M): HA 4.490 4.490 4.375 0.115 RESID 142 (M): C 172.900 172.900 176.043 -3.143 RESID 142 (M): CA 57.100 57.100 57.317 -0.217 RESID 142 (M): CB 33.400 33.400 33.765 -0.365 RESID 142 (M): H 7.960 7.960 7.787 0.173 RESID 143 (V): N 116.800 116.800 117.742 -0.942 RESID 143 (V): HA 4.790 4.790 4.582 0.208 RESID 143 (V): C 175.600 175.600 173.872 1.728 RESID 143 (V): CA 62.200 62.200 59.702 2.498 RESID 143 (V): CB 34.500 34.500 34.444 0.056 RESID 143 (V): H 7.120 7.120 7.988 -0.868 RESID 144 (A): N 131.000 131.000 131.996 -0.996 RESID 144 (A): HA 4.810 4.810 4.809 0.001 RESID 144 (A): C 175.800 175.800 175.724 0.076 RESID 144 (A): CA 51.500 51.500 50.625 0.875 RESID 144 (A): CB 22.600 22.600 21.380 1.220 RESID 144 (A): H 9.600 9.600 8.292 1.308 RESID 145 (M): N 122.400 122.400 124.913 -2.513 RESID 145 (M): HA 4.890 4.890 4.493 0.397 RESID 145 (M): C 176.900 176.900 174.804 2.096 RESID 145 (M): CA 54.000 54.000 55.930 -1.930 RESID 145 (M): CB 30.100 30.100 33.954 -3.854 RESID 145 (M): H 8.630 8.630 8.565 0.065 RESID 146 (L): N 125.400 125.400 126.746 -1.346 RESID 146 (L): HA 4.540 4.540 4.903 -0.363 RESID 146 (L): C 174.500 174.500 174.542 -0.042 RESID 146 (L): CA 53.900 53.900 51.208 2.692 RESID 146 (L): CB 42.800 42.800 44.888 -2.088 RESID 146 (L): H 7.880 7.880 8.402 -0.522 RESID 147 (P): HA 4.580 4.580 4.697 -0.117 RESID 147 (P): C 176.200 176.200 177.027 -0.827 RESID 147 (P): CA 63.300 63.300 62.440 0.860 RESID 147 (P): CB 33.600 33.600 33.096 0.504 RESID 148 (R): N 120.700 120.700 118.839 1.861 RESID 148 (R): HA 4.270 4.270 4.116 0.154 RESID 148 (R): C 175.500 175.500 176.292 -0.792 RESID 148 (R): CA 58.300 58.300 57.761 0.539 RESID 148 (R): CB 32.400 32.400 30.118 2.282 RESID 148 (R): H 8.540 8.540 8.598 -0.058 RESID 149 (Q): N 115.000 115.000 120.088 -5.088 RESID 149 (Q): HA 4.720 4.720 4.160 0.560 RESID 149 (Q): C 174.300 174.300 175.015 -0.715 RESID 149 (Q): CA 55.900 55.900 57.367 -1.467 RESID 149 (Q): CB 29.700 29.700 28.669 1.031 RESID 149 (Q): H 7.770 7.770 8.231 -0.461 RESID 150 (E): N 117.800 117.800 121.103 -3.303 RESID 150 (E): HA 4.470 4.470 4.620 -0.150 RESID 150 (E): C 175.800 175.800 175.813 -0.013 RESID 150 (E): CA 56.300 56.300 55.207 1.093 RESID 150 (E): CB 32.400 32.400 32.209 0.191 RESID 150 (E): H 8.570 8.570 8.463 0.107 RESID 151 (E): N 119.200 119.200 121.024 -1.824 RESID 151 (E): HA 4.260 4.260 4.639 -0.379 RESID 151 (E): C 176.000 176.000 175.984 0.016 RESID 151 (E): CA 59.500 59.500 57.020 2.480 RESID 151 (E): CB 32.200 32.200 31.015 1.185 RESID 151 (E): H 8.000 8.000 8.737 -0.737 RESID 152 (C): N 122.100 122.100 118.243 3.857 RESID 152 (C): HA 5.140 5.140 4.813 0.327 RESID 152 (C): C 172.800 172.800 173.755 -0.955 RESID 152 (C): CA 54.000 54.000 58.373 -4.373 RESID 152 (C): CB 34.900 34.900 29.495 5.405 RESID 152 (C): H 9.620 9.620 8.299 1.321 RESID 153 (T): N 118.000 118.000 114.304 3.696 RESID 153 (T): HA 4.860 4.860 4.672 0.188 RESID 153 (T): C 173.000 173.000 173.896 -0.896 RESID 153 (T): CA 59.800 59.800 60.705 -0.905 RESID 153 (T): CB 72.500 72.500 70.581 1.919 RESID 153 (T): H 8.490 8.490 8.009 0.481 RESID 154 (V): N 114.900 114.900 119.378 -4.478 RESID 154 (V): HA 4.120 4.120 4.306 -0.186 RESID 154 (V): C 175.500 175.500 175.267 0.233 RESID 154 (V): CA 62.000 62.000 61.796 0.204 RESID 154 (V): CB 33.100 33.100 32.809 0.291 RESID 154 (V): H 6.920 6.920 8.090 -1.170 RESID 155 (D): N 124.100 124.100 121.168 2.932 RESID 155 (D): HA 4.490 4.490 4.592 -0.102 RESID 155 (D): C 175.800 175.800 176.849 -1.049 RESID 155 (D): CA 55.700 55.700 53.962 1.738 RESID 155 (D): CB 42.300 42.300 42.439 -0.139 RESID 155 (D): H 8.390 8.390 8.279 0.111 RESID 156 (E): N 121.000 121.000 121.509 -0.509 RESID 156 (E): HA 4.170 4.170 4.119 0.051 RESID 156 (E): C 175.400 175.400 177.787 -2.387 RESID 156 (E): CA 57.500 57.500 57.388 0.112 RESID 156 (E): CB 31.400 31.400 29.235 2.165 RESID 156 (E): H 8.450 8.450 8.519 -0.069 N HA C CA CB H RESID 5 (D): -5.853 -0.123 -0.671 0.905 1.412 -0.490 RESID 6 (R): -3.116 ----- -0.191 0.070 0.981 -0.225 RESID 7 (S): -1.314 ----- ----- 0.933 0.969 -0.142 RESID 8 (E): -0.408 0.273 -2.041 -0.248 1.273 -0.042 RESID 9 (I): -4.618 0.477 -0.293 1.481 2.220 -0.218 RESID 10 (A): -1.679 -0.478 0.146 0.278 1.183 -0.794 RESID 11 (G): -2.220 ----- 0.115 0.334 ----- 0.456 RESID 12 (K): 0.519 -0.000 0.955 1.957 0.455 1.064 RESID 13 (W): -1.216 -0.535 -1.337 1.749 4.119 -0.356 RESID 14 (Y): -5.660 0.223 0.489 1.390 1.173 0.563 RESID 15 (V): -2.160 -0.293 -0.132 -0.098 0.271 0.341 RESID 16 (V): -4.553 0.138 2.236 1.151 0.371 -0.573 RESID 17 (A): 1.860 0.254 -0.001 0.715 2.751 0.107 RESID 18 (L): -4.259 0.237 2.175 0.002 3.401 0.561 RESID 19 (A): -4.018 -0.261 -1.517 2.617 0.432 -0.575 RESID 20 (S): 0.605 -0.821 -2.369 -0.666 -0.857 -0.961 RESID 21 (N): 0.972 0.211 1.312 -0.919 0.211 -0.537 RESID 22 (T): -5.065 0.379 0.105 2.014 2.619 0.412 RESID 23 (E): -7.035 0.943 1.182 2.086 0.885 0.543 RESID 24 (F): 0.549 -0.189 -2.076 2.978 3.056 2.064 RESID 25 (F): -0.540 -0.415 -0.982 1.989 1.341 -0.377 RESID 26 (L): -2.742 -0.455 0.465 0.255 0.931 0.694 RESID 27 (R): -2.458 0.102 0.086 0.399 2.336 -0.513 RESID 28 (E): -1.475 0.085 -0.776 -1.976 1.055 -0.187 RESID 29 (K): 0.839 0.016 0.314 1.355 -0.790 -0.766 RESID 30 (D): 2.446 -0.115 -0.469 1.086 -0.471 0.510 RESID 31 (K): 0.594 -0.047 -0.209 0.560 1.325 -0.069 RESID 32 (M): 2.474 -0.083 1.060 2.357 -0.629 -0.246 RESID 33 (K): 2.619 0.176 -3.210 1.474 4.065 0.449 RESID 34 (M): -2.187 0.018 -1.163 2.553 2.537 0.481 RESID 35 (A): -1.390 0.118 0.211 0.648 1.466 -0.917 RESID 36 (M): 2.008 -0.145 -2.100 3.467 2.983 0.264 RESID 37 (A): 0.639 0.374 0.641 -0.557 1.362 -0.350 RESID 38 (R): 0.281 0.321 1.100 0.127 1.782 1.194 RESID 39 (I): 1.990 -0.054 0.732 1.002 0.696 0.407 RESID 40 (S): 0.658 -0.095 ----- 0.657 0.114 0.896 RESID 41 (F): 0.335 -0.113 -0.298 2.643 2.629 0.109 RESID 42 (L): 1.154 0.533 -1.121 -0.833 1.435 0.557 RESID 43 (G): 6.129 ----- -0.623 0.905 ----- 0.361 RESID 44 (E): -0.747 -0.123 0.494 0.454 1.160 0.027 RESID 45 (D): 1.339 0.048 -1.008 1.433 2.282 0.346 RESID 46 (E): -1.138 0.926 0.555 0.281 2.195 -0.841 RESID 47 (L): -0.537 -0.198 -1.034 2.377 0.324 -0.287 RESID 48 (K): 0.606 0.409 -0.182 0.495 1.434 0.628 RESID 49 (V): 0.283 -0.270 -0.202 1.591 0.181 0.386 RESID 50 (S): 1.270 0.637 ----- 1.330 -0.169 0.014 RESID 51 (Y): -1.529 -0.235 2.730 2.429 1.240 1.158 RESID 52 (A): -1.358 -0.023 -0.512 2.133 0.625 -0.781 RESID 53 (V): -0.954 0.100 0.219 0.728 1.979 0.744 RESID 54 (P): ----- 0.153 ----- 2.576 0.148 ----- RESID 55 (K): 1.739 0.217 ----- 0.019 0.103 -0.240 RESID 56 (P): ----- 0.038 0.521 1.637 0.516 ----- RESID 57 (N): -0.093 -0.083 0.397 1.456 0.194 0.183 RESID 58 (G): -0.447 ----- 1.246 2.055 ----- -0.342 RESID 60 (R): 4.970 -0.161 -0.283 1.176 0.145 0.612 RESID 61 (K): 1.743 0.590 0.835 0.926 0.788 0.006 RESID 62 (W): -4.037 -0.111 -1.593 1.209 0.114 -0.867 RESID 63 (E): -2.554 1.623 1.339 1.050 2.648 0.663 RESID 64 (T): 1.415 0.432 -0.619 1.805 0.435 1.083 RESID 65 (T): -0.723 0.817 0.851 0.015 1.402 0.085 RESID 66 (F): -2.862 0.096 0.423 1.427 3.299 0.125 RESID 67 (K): -2.033 0.618 0.945 1.083 1.302 0.157 RESID 68 (K): 3.828 0.534 0.935 1.266 2.348 0.205 RESID 69 (T): -1.859 -0.002 0.318 2.154 0.579 0.121 RESID 70 (S): -5.850 -0.224 -1.086 0.217 1.197 -0.173 RESID 71 (D): -1.814 0.136 -0.146 -0.625 2.173 0.170 RESID 72 (D): 2.887 -0.123 0.033 2.108 1.220 0.704 RESID 73 (G): -4.185 ----- -1.439 0.053 ----- -0.088 RESID 74 (E): -2.305 0.280 -0.682 -0.379 0.277 0.509 RESID 75 (V): 1.380 0.834 0.410 1.600 -1.731 0.328 RESID 76 (Y): 3.104 -0.076 -0.927 1.658 2.289 1.048 RESID 77 (Y): 3.081 0.286 0.934 1.729 2.572 0.029 RESID 78 (S): 6.815 0.603 -0.295 -0.809 1.114 0.111 RESID 79 (E): 3.017 -0.085 0.962 0.808 1.172 0.245 RESID 80 (E): 0.777 -0.170 1.140 1.349 1.429 -0.079 RESID 81 (A): -3.402 -0.048 -1.061 1.158 1.855 -0.316 RESID 82 (K): 1.322 -0.090 0.442 -0.168 0.605 0.127 RESID 83 (K): -1.078 0.213 -2.035 0.237 2.640 -0.356 RESID 84 (K): 2.106 0.214 0.639 0.780 1.074 0.408 RESID 85 (V): -2.348 -0.388 -1.070 1.980 1.853 0.822 RESID 86 (E): -2.568 0.481 0.751 0.844 1.375 0.554 RESID 87 (V): 0.493 0.079 1.289 -0.375 0.694 -0.368 RESID 88 (L): -2.043 -0.152 0.619 1.794 1.237 0.524 RESID 89 (D): -2.615 0.026 -0.018 1.071 2.756 -0.577 RESID 90 (T): 0.251 -0.797 -3.293 -0.238 -1.056 -0.249 RESID 91 (D): -5.746 0.275 0.638 0.034 0.831 -1.932 RESID 92 (Y): -0.081 -0.510 -0.747 2.882 0.135 0.990 RESID 93 (K): -3.502 0.305 -0.154 2.787 3.525 -0.242 RESID 94 (S): 8.248 0.333 ----- 2.063 3.968 3.728 RESID 95 (Y): 7.461 0.850 -0.061 2.564 1.651 1.371 RESID 96 (A): 0.074 -0.415 -0.300 1.714 1.040 0.350 RESID 97 (V): -0.639 -0.216 -0.345 2.416 0.257 0.434 RESID 98 (I): 5.787 0.408 -0.292 -0.504 0.280 1.348 RESID 99 (Y): 1.564 0.480 -0.421 0.468 2.585 1.447 RESID 100 (A): 2.850 0.130 -0.252 1.486 3.282 1.203 RESID 101 (T): -1.353 0.539 0.545 0.670 1.865 0.600 RESID 102 (R): -4.043 -0.211 0.267 0.927 1.948 0.693 RESID 103 (V): -3.954 0.213 1.266 1.295 -0.220 -0.240 RESID 104 (K): 2.476 -0.069 -0.713 1.393 1.464 0.289 RESID 106 (G): 23.096 ----- ----- 1.441 ----- -0.279 RESID 107 (R): -0.525 -0.025 0.037 0.501 0.296 -0.033 RESID 108 (T): 0.899 -0.249 -0.334 2.298 -0.884 0.311 RESID 109 (L): 6.307 -0.113 1.452 0.309 1.041 0.946 RESID 110 (H): 0.594 0.766 1.570 1.227 1.622 0.822 RESID 111 (M): 8.336 -0.159 0.457 1.678 0.872 0.414 RESID 112 (M): 4.216 0.492 -0.376 1.435 3.057 0.444 RESID 113 (R): -4.507 0.246 0.333 1.137 4.450 0.915 RESID 114 (L): -4.533 -0.542 -0.271 0.858 -1.578 -1.197 RESID 115 (Y): -1.848 0.038 3.094 3.240 0.406 0.687 RESID 116 (S): -1.644 1.094 1.247 1.482 1.816 1.012 RESID 117 (R): 4.710 -0.435 -0.872 2.527 1.832 0.158 RESID 118 (S): -1.752 0.248 0.962 -0.156 1.309 0.544 RESID 119 (P): ----- -0.091 -0.561 0.618 0.249 ----- RESID 120 (E): 0.752 -0.088 -0.514 0.160 -1.556 0.033 RESID 121 (V): 6.360 -0.095 -1.683 0.416 0.961 -0.284 RESID 122 (S): 1.413 -0.064 ----- 1.377 0.613 0.432 RESID 123 (P): ----- ----- -2.134 0.437 ----- ----- RESID 124 (A): 1.015 -0.090 0.712 1.498 1.076 -0.220 RESID 125 (A): -0.376 0.476 -0.146 0.984 1.097 -0.790 RESID 126 (T): -0.569 0.153 -0.258 2.793 -0.920 0.343 RESID 127 (A): -1.778 -0.029 2.085 1.157 0.322 0.319 RESID 128 (I): 0.996 -0.036 0.363 2.299 2.492 -0.559 RESID 129 (F): 0.848 0.017 -0.970 1.172 1.883 0.502 RESID 130 (R): -3.144 -0.371 1.315 1.990 0.418 0.865 RESID 131 (K): 1.933 0.070 0.221 0.659 0.895 0.365 RESID 132 (L): 4.081 -0.078 0.863 0.752 1.399 1.020 RESID 133 (A): 1.083 0.427 1.104 1.692 -0.004 1.496 RESID 134 (G): 0.773 ----- 1.578 1.174 ----- -0.434 RESID 135 (E): 0.950 -0.106 0.345 1.150 1.009 0.093 RESID 136 (R): 0.533 -0.223 -1.952 0.178 -1.869 -0.231 RESID 137 (N): -6.618 -0.326 -0.657 1.339 0.887 -0.756 RESID 138 (Y): 1.554 0.504 1.060 1.205 -2.158 0.013 RESID 139 (T): 4.778 0.385 0.516 2.063 -0.594 -0.161 RESID 140 (D): -6.432 0.128 0.902 0.712 1.059 -0.041 RESID 141 (E): -1.617 0.195 -1.476 0.831 0.678 0.320 RESID 142 (M): 1.938 0.115 -3.143 -0.217 -0.365 0.173 RESID 143 (V): -0.942 0.208 1.728 2.498 0.056 -0.868 RESID 144 (A): -0.996 0.001 0.076 0.875 1.220 1.308 RESID 145 (M): -2.513 0.397 2.096 -1.930 -3.854 0.065 RESID 146 (L): -1.346 -0.363 -0.042 2.692 -2.088 -0.522 RESID 147 (P): ----- -0.117 -0.827 0.860 0.504 ----- RESID 148 (R): 1.861 0.154 -0.792 0.539 2.282 -0.058 RESID 149 (Q): -5.088 0.560 -0.715 -1.467 1.031 -0.461 RESID 150 (E): -3.303 -0.150 -0.013 1.093 0.191 0.107 RESID 151 (E): -1.824 -0.379 0.016 2.480 1.185 -0.737 RESID 152 (C): 3.857 0.327 -0.955 -4.373 5.405 1.321 RESID 153 (T): 3.696 0.188 -0.896 -0.905 1.919 0.481 RESID 154 (V): -4.478 -0.186 0.233 0.204 0.291 -1.170 RESID 155 (D): 2.932 -0.102 -1.049 1.738 -0.139 0.111 RESID 156 (E): -0.509 0.051 -2.387 0.112 2.165 -0.069 DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 145 Average Difference: 0.011 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 147 Average Difference: -0.100 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 143 Average Difference: 0.042 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 151 Average Difference: -1.030 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.738 ppm Count: 144 Average Difference: -1.084 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 145 Average Difference: -0.187 +/- 0.694 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 176.067 -0.267 RESID 4 (P): CA 64.300 64.300 62.370 1.930 RESID 4 (P): CB 33.000 33.000 32.491 0.509 RESID 5 (D): N 119.400 119.400 122.250 -2.850 RESID 5 (D): HA 4.510 4.510 4.657 -0.147 RESID 5 (D): C 177.100 177.100 177.640 -0.540 RESID 5 (D): CA 54.800 54.800 54.142 0.658 RESID 5 (D): CB 42.400 42.400 41.820 0.580 RESID 5 (D): H 8.090 8.090 8.564 -0.474 RESID 6 (R): N 124.800 124.800 124.425 0.375 RESID 6 (R): C 177.300 177.300 177.275 0.025 RESID 6 (R): CA 59.000 59.000 58.701 0.299 RESID 6 (R): CB 30.500 30.500 29.896 0.604 RESID 6 (R): H 8.590 8.590 8.671 -0.081 RESID 7 (S): N 113.800 113.800 115.689 -1.889 RESID 7 (S): CA 62.400 62.400 61.551 0.849 RESID 7 (S): CB 63.800 63.800 62.744 1.056 RESID 7 (S): H 8.240 8.240 8.479 -0.239 RESID 8 (E): N 120.200 120.200 120.247 -0.047 RESID 8 (E): HA 4.330 4.330 4.087 0.243 RESID 8 (E): C 177.100 177.100 179.158 -2.058 RESID 8 (E): CA 58.700 58.700 58.818 -0.118 RESID 8 (E): CB 30.900 30.900 29.593 1.307 RESID 8 (E): H 8.030 8.030 8.067 -0.037 RESID 9 (I): N 112.800 112.800 117.661 -4.861 RESID 9 (I): HA 4.350 4.350 3.851 0.499 RESID 9 (I): C 175.000 175.000 175.250 -0.250 RESID 9 (I): CA 63.400 63.400 61.928 1.472 RESID 9 (I): CB 40.000 40.000 37.814 2.186 RESID 9 (I): H 7.530 7.530 7.221 0.309 RESID 10 (A): N 120.400 120.400 122.033 -1.633 RESID 10 (A): HA 4.070 4.070 4.521 -0.451 RESID 10 (A): C 177.500 177.500 177.308 0.192 RESID 10 (A): CA 54.000 54.000 53.669 0.331 RESID 10 (A): CB 20.400 20.400 19.194 1.206 RESID 10 (A): H 7.410 7.410 8.096 -0.686 RESID 11 (G): N 108.300 108.300 110.828 -2.528 RESID 11 (G): C 173.700 173.700 173.630 0.070 RESID 11 (G): CA 45.300 45.300 44.959 0.341 RESID 11 (G): H 8.780 8.780 8.336 0.444 RESID 12 (K): N 122.300 122.300 121.449 0.851 RESID 12 (K): HA 4.830 4.830 5.056 -0.226 RESID 12 (K): C 175.900 175.900 174.998 0.902 RESID 12 (K): CA 58.300 58.300 56.397 1.903 RESID 12 (K): CB 35.000 35.000 34.898 0.102 RESID 12 (K): H 8.740 8.740 7.658 1.082 RESID 13 (W): N 126.000 126.000 126.897 -0.897 RESID 13 (W): HA 4.630 4.630 5.162 -0.532 RESID 13 (W): C 173.300 173.300 174.927 -1.627 RESID 13 (W): CA 57.700 57.700 55.937 1.764 RESID 13 (W): CB 35.400 35.400 31.103 4.297 RESID 13 (W): H 9.440 9.440 9.772 -0.332 RESID 14 (Y): N 118.300 118.300 123.342 -5.042 RESID 14 (Y): HA 5.050 5.050 4.956 0.094 RESID 14 (Y): C 175.400 175.400 175.253 0.147 RESID 14 (Y): CA 58.800 58.800 57.204 1.596 RESID 14 (Y): CB 41.500 41.500 40.004 1.496 RESID 14 (Y): H 9.370 9.370 8.935 0.435 RESID 15 (V): N 124.200 124.200 125.602 -1.402 RESID 15 (V): HA 4.040 4.040 4.230 -0.190 RESID 15 (V): C 175.500 175.500 175.845 -0.345 RESID 15 (V): CA 62.700 62.700 62.896 -0.196 RESID 15 (V): CB 32.400 32.400 32.164 0.236 RESID 15 (V): H 9.000 9.000 8.572 0.428 RESID 16 (V): N 114.600 114.600 119.079 -4.479 RESID 16 (V): HA 4.650 4.650 4.543 0.107 RESID 16 (V): C 175.900 175.900 173.658 2.242 RESID 16 (V): CA 62.200 62.200 61.092 1.108 RESID 16 (V): CB 33.600 33.600 33.478 0.122 RESID 16 (V): H 8.420 8.420 8.971 -0.551 RESID 17 (A): N 122.900 122.900 121.011 1.889 RESID 17 (A): HA 5.270 5.270 5.090 0.180 RESID 17 (A): C 174.200 174.200 174.218 -0.018 RESID 17 (A): CA 53.100 53.100 52.379 0.721 RESID 17 (A): CB 24.100 24.100 21.333 2.767 RESID 17 (A): H 7.590 7.590 7.496 0.094 RESID 18 (L): N 118.000 118.000 122.281 -4.281 RESID 18 (L): HA 5.440 5.440 5.186 0.254 RESID 18 (L): C 176.100 176.100 173.873 2.227 RESID 18 (L): CA 54.000 54.000 53.866 0.134 RESID 18 (L): CB 49.800 49.800 46.320 3.480 RESID 18 (L): H 8.570 8.570 8.016 0.554 RESID 19 (A): N 120.300 120.300 124.200 -3.900 RESID 19 (A): HA 5.430 5.430 5.679 -0.249 RESID 19 (A): C 174.400 174.400 176.121 -1.721 RESID 19 (A): CA 52.700 52.700 50.105 2.595 RESID 19 (A): CB 23.100 23.100 22.726 0.374 RESID 19 (A): H 8.360 8.360 9.104 -0.744 RESID 20 (S): N 114.200 114.200 113.704 0.496 RESID 20 (S): HA 3.890 3.890 4.636 -0.746 RESID 20 (S): C 170.700 170.700 172.889 -2.189 RESID 20 (S): CA 57.200 57.200 57.458 -0.258 RESID 20 (S): CB 64.200 64.200 64.951 -0.751 RESID 20 (S): H 7.450 7.450 8.374 -0.924 RESID 21 (N): N 117.500 117.500 116.944 0.556 RESID 21 (N): HA 5.220 5.220 4.947 0.273 RESID 21 (N): C 176.500 176.500 175.016 1.484 RESID 21 (N): CA 52.500 52.500 53.376 -0.876 RESID 21 (N): CB 40.300 40.300 40.000 0.300 RESID 21 (N): H 7.980 7.980 8.521 -0.541 RESID 22 (T): N 112.100 112.100 116.773 -4.673 RESID 22 (T): HA 4.420 4.420 4.065 0.355 RESID 22 (T): C 174.800 174.800 174.716 0.084 RESID 22 (T): CA 63.200 63.200 60.982 2.218 RESID 22 (T): CB 71.800 71.800 69.135 2.665 RESID 22 (T): H 8.140 8.140 7.624 0.516 RESID 23 (E): N 122.700 122.700 129.840 -7.140 RESID 23 (E): HA 4.750 4.750 3.812 0.938 RESID 23 (E): C 178.800 178.800 177.595 1.205 RESID 23 (E): CA 61.300 61.300 59.221 2.079 RESID 23 (E): CB 30.300 30.300 29.423 0.877 RESID 23 (E): H 8.980 8.980 8.480 0.500 RESID 24 (F): N 118.200 118.200 117.620 0.580 RESID 24 (F): HA 3.980 3.980 4.174 -0.194 RESID 24 (F): C 175.900 175.900 177.925 -2.025 RESID 24 (F): CA 62.900 62.900 59.936 2.964 RESID 24 (F): CB 40.700 40.700 37.639 3.061 RESID 24 (F): H 8.610 8.610 6.543 2.067 RESID 25 (F): N 119.000 119.000 119.683 -0.683 RESID 25 (F): HA 3.840 3.840 4.247 -0.407 RESID 25 (F): C 176.500 176.500 177.344 -0.844 RESID 25 (F): CA 62.800 62.800 60.572 2.228 RESID 25 (F): CB 40.400 40.400 39.020 1.380 RESID 25 (F): H 7.730 7.730 8.083 -0.353 RESID 26 (L): N 115.900 115.900 118.360 -2.460 RESID 26 (L): HA 3.730 3.730 4.135 -0.405 RESID 26 (L): C 179.200 179.200 178.750 0.450 RESID 26 (L): CA 58.700 58.700 58.428 0.272 RESID 26 (L): CB 42.000 42.000 41.152 0.848 RESID 26 (L): H 8.380 8.380 7.659 0.721 RESID 27 (R): N 116.900 116.900 119.524 -2.624 RESID 27 (R): HA 4.110 4.110 3.946 0.164 RESID 27 (R): C 178.400 178.400 178.161 0.239 RESID 27 (R): CA 59.200 59.200 59.547 -0.347 RESID 27 (R): CB 32.100 32.100 30.195 1.905 RESID 27 (R): H 7.720 7.720 8.246 -0.526 RESID 28 (E): N 116.000 116.000 117.508 -1.508 RESID 28 (E): HA 4.360 4.360 4.252 0.108 RESID 28 (E): C 178.200 178.200 178.712 -0.512 RESID 28 (E): CA 56.700 56.700 58.594 -1.894 RESID 28 (E): CB 30.900 30.900 29.932 0.968 RESID 28 (E): H 7.660 7.660 7.857 -0.197 RESID 29 (K): N 120.700 120.700 120.603 0.097 RESID 29 (K): HA 4.140 4.140 4.158 -0.018 RESID 29 (K): C 177.900 177.900 178.435 -0.535 RESID 29 (K): CA 59.900 59.900 58.867 1.033 RESID 29 (K): CB 31.400 31.400 32.323 -0.923 RESID 29 (K): H 7.910 7.910 8.694 -0.784 RESID 30 (D): N 118.800 118.800 116.514 2.286 RESID 30 (D): HA 4.390 4.390 4.486 -0.096 RESID 30 (D): C 177.000 177.000 177.355 -0.355 RESID 30 (D): CA 57.200 57.200 56.575 0.625 RESID 30 (D): CB 40.600 40.600 41.117 -0.517 RESID 30 (D): H 8.390 8.390 7.863 0.527 RESID 31 (K): N 118.000 118.000 117.222 0.778 RESID 31 (K): HA 4.390 4.390 4.310 0.080 RESID 31 (K): C 177.200 177.200 176.851 0.349 RESID 31 (K): CA 57.000 57.000 56.793 0.207 RESID 31 (K): CB 34.200 34.200 32.794 1.406 RESID 31 (K): H 8.110 8.110 8.208 -0.098 RESID 32 (M): N 120.300 120.300 117.150 3.150 RESID 32 (M): HA 4.520 4.520 4.558 -0.038 RESID 32 (M): C 176.200 176.200 175.126 1.074 RESID 32 (M): CA 58.000 58.000 55.103 2.897 RESID 32 (M): CB 33.500 33.500 34.062 -0.562 RESID 32 (M): H 7.240 7.240 7.525 -0.285 RESID 33 (K): N 120.200 120.200 117.433 2.767 RESID 33 (K): HA 4.700 4.700 4.505 0.195 RESID 33 (K): C 173.000 173.000 176.157 -3.157 RESID 33 (K): CA 56.100 56.100 54.674 1.426 RESID 33 (K): CB 39.100 39.100 34.839 4.261 RESID 33 (K): H 8.560 8.560 8.081 0.479 RESID 34 (M): N 118.300 118.300 120.719 -2.419 RESID 34 (M): HA 4.080 4.080 4.109 -0.029 RESID 34 (M): C 173.800 173.800 174.852 -1.052 RESID 34 (M): CA 59.500 59.500 56.909 2.591 RESID 34 (M): CB 35.700 35.700 33.352 2.348 RESID 34 (M): H 8.370 8.370 8.022 0.348 RESID 35 (A): N 126.000 126.000 126.958 -0.958 RESID 35 (A): HA 5.260 5.260 5.106 0.154 RESID 35 (A): C 176.100 176.100 176.016 0.084 RESID 35 (A): CA 50.600 50.600 50.023 0.577 RESID 35 (A): CB 23.800 23.800 22.429 1.371 RESID 35 (A): H 7.360 7.360 8.412 -1.052 RESID 36 (M): N 117.100 117.100 114.753 2.347 RESID 36 (M): HA 5.280 5.280 5.295 -0.015 RESID 36 (M): C 172.600 172.600 174.645 -2.045 RESID 36 (M): CA 56.100 56.100 52.620 3.480 RESID 36 (M): CB 39.600 39.600 36.259 3.341 RESID 36 (M): H 8.920 8.920 8.700 0.220 RESID 37 (A): N 121.700 121.700 121.260 0.440 RESID 37 (A): HA 5.430 5.430 5.018 0.412 RESID 37 (A): C 175.400 175.400 174.837 0.563 RESID 37 (A): CA 51.200 51.200 51.815 -0.614 RESID 37 (A): CB 24.400 24.400 22.959 1.441 RESID 37 (A): H 8.980 8.980 9.263 -0.283 RESID 38 (R): N 120.400 120.400 119.580 0.820 RESID 38 (R): HA 5.150 5.150 4.834 0.316 RESID 38 (R): C 174.900 174.900 173.753 1.147 RESID 38 (R): CA 55.200 55.200 55.261 -0.061 RESID 38 (R): CB 34.600 34.600 33.067 1.533 RESID 38 (R): H 9.180 9.180 7.994 1.186 RESID 39 (I): N 126.000 126.000 123.430 2.570 RESID 39 (I): HA 4.920 4.920 4.930 -0.010 RESID 39 (I): C 175.100 175.100 174.278 0.822 RESID 39 (I): CA 60.200 60.200 58.901 1.299 RESID 39 (I): CB 41.400 41.400 40.537 0.863 RESID 39 (I): H 8.930 8.930 8.509 0.421 RESID 40 (S): N 121.700 121.700 120.185 1.515 RESID 40 (S): HA 4.630 4.630 4.589 0.041 RESID 40 (S): CA 57.900 57.900 57.053 0.848 RESID 40 (S): CB 66.300 66.300 66.269 0.032 RESID 40 (S): H 8.780 8.780 7.817 0.963 RESID 41 (F): N 122.300 122.300 121.334 0.966 RESID 41 (F): HA 4.650 4.650 4.724 -0.074 RESID 41 (F): C 175.900 175.900 176.235 -0.335 RESID 41 (F): CA 60.100 60.100 57.620 2.480 RESID 41 (F): CB 40.700 40.700 37.827 2.873 RESID 41 (F): H 9.080 9.080 9.021 0.059 RESID 42 (L): N 125.100 125.100 123.921 1.179 RESID 42 (L): HA 4.630 4.630 4.097 0.533 RESID 42 (L): C 176.400 176.400 177.527 -1.127 RESID 42 (L): CA 55.500 55.500 56.338 -0.838 RESID 42 (L): CB 43.800 43.800 42.363 1.437 RESID 42 (L): H 8.540 8.540 8.115 0.425 RESID 43 (G): N 108.700 108.700 103.248 5.452 RESID 43 (G): C 173.700 173.700 174.899 -1.199 RESID 43 (G): CA 45.900 45.900 45.168 0.732 RESID 43 (G): H 8.310 8.310 8.097 0.213 RESID 44 (E): N 120.300 120.300 121.892 -1.592 RESID 44 (E): HA 4.110 4.110 4.153 -0.043 RESID 44 (E): C 177.200 177.200 176.415 0.785 RESID 44 (E): CA 59.600 59.600 59.283 0.317 RESID 44 (E): CB 30.800 30.800 29.548 1.252 RESID 44 (E): H 8.900 8.900 8.880 0.020 RESID 45 (D): N 115.200 115.200 113.059 2.141 RESID 45 (D): HA 4.870 4.870 4.865 0.005 RESID 45 (D): C 174.500 174.500 175.800 -1.300 RESID 45 (D): CA 54.800 54.800 53.014 1.786 RESID 45 (D): CB 42.700 42.700 40.316 2.384 RESID 45 (D): H 8.500 8.500 8.185 0.315 RESID 46 (E): N 117.800 117.800 118.893 -1.093 RESID 46 (E): HA 5.570 5.570 4.643 0.927 RESID 46 (E): C 174.800 174.800 174.381 0.419 RESID 46 (E): CA 56.300 56.300 56.190 0.111 RESID 46 (E): CB 35.000 35.000 32.703 2.297 RESID 46 (E): H 7.450 7.450 8.367 -0.917 RESID 47 (L): N 124.200 124.200 124.755 -0.555 RESID 47 (L): HA 4.880 4.880 5.108 -0.228 RESID 47 (L): C 173.900 173.900 174.967 -1.067 RESID 47 (L): CA 55.300 55.300 52.936 2.364 RESID 47 (L): CB 46.100 46.100 45.796 0.304 RESID 47 (L): H 9.160 9.160 9.470 -0.310 RESID 48 (K): N 123.800 123.800 123.209 0.591 RESID 48 (K): HA 4.950 4.950 4.554 0.396 RESID 48 (K): C 174.300 174.300 174.490 -0.190 RESID 48 (K): CA 56.000 56.000 55.501 0.499 RESID 48 (K): CB 35.800 35.800 34.361 1.439 RESID 48 (K): H 9.020 9.020 8.322 0.698 RESID 49 (V): N 126.600 126.600 126.251 0.349 RESID 49 (V): HA 4.610 4.610 4.906 -0.296 RESID 49 (V): C 173.800 173.800 174.087 -0.287 RESID 49 (V): CA 61.300 61.300 59.705 1.595 RESID 49 (V): CB 35.300 35.300 35.145 0.155 RESID 49 (V): H 8.920 8.920 8.583 0.337 RESID 50 (S): N 120.900 120.900 119.363 1.537 RESID 50 (S): HA 4.860 4.860 4.201 0.659 RESID 50 (S): CA 57.300 57.300 55.965 1.335 RESID 50 (S): CB 65.100 65.100 64.828 0.272 RESID 50 (S): H 8.360 8.360 8.226 0.134 RESID 51 (Y): N 122.000 122.000 122.715 -0.715 RESID 51 (Y): HA 4.850 4.850 5.107 -0.257 RESID 51 (Y): C 176.800 176.800 174.024 2.776 RESID 51 (Y): CA 58.200 58.200 55.763 2.437 RESID 51 (Y): CB 42.600 42.600 41.367 1.233 RESID 51 (Y): H 8.990 8.990 7.758 1.232 RESID 52 (A): N 124.000 124.000 125.214 -1.214 RESID 52 (A): HA 4.870 4.870 4.887 -0.017 RESID 52 (A): C 174.800 174.800 175.206 -0.406 RESID 52 (A): CA 53.000 53.000 50.961 2.039 RESID 52 (A): CB 21.800 21.800 21.181 0.619 RESID 52 (A): H 8.640 8.640 9.429 -0.789 RESID 53 (V): N 124.300 124.300 125.103 -0.803 RESID 53 (V): HA 4.770 4.770 4.676 0.094 RESID 53 (V): C 174.200 174.200 173.988 0.212 RESID 53 (V): CA 59.300 59.300 58.583 0.717 RESID 53 (V): CB 36.500 36.500 34.701 1.799 RESID 53 (V): H 9.120 9.120 8.269 0.851 RESID 54 (P): HA 4.700 4.700 4.570 0.130 RESID 54 (P): CA 64.700 64.700 62.222 2.478 RESID 54 (P): CB 32.900 32.900 32.953 -0.053 RESID 55 (K): N 121.100 121.100 118.683 2.417 RESID 55 (K): HA 4.930 4.930 4.686 0.244 RESID 55 (K): CA 54.600 54.600 54.591 0.009 RESID 55 (K): CB 33.400 33.400 33.697 -0.297 RESID 55 (K): H 8.040 8.040 8.177 -0.137 RESID 56 (P): HA 4.280 4.280 4.195 0.085 RESID 56 (P): C 177.200 177.200 176.539 0.661 RESID 56 (P): CA 66.400 66.400 64.882 1.518 RESID 56 (P): CB 32.300 32.300 31.882 0.418 RESID 57 (N): N 114.200 114.200 114.316 -0.116 RESID 57 (N): HA 4.720 4.720 4.757 -0.037 RESID 57 (N): C 174.900 174.900 174.796 0.104 RESID 57 (N): CA 54.000 54.000 52.762 1.238 RESID 57 (N): CB 39.300 39.300 39.256 0.044 RESID 57 (N): H 8.370 8.370 8.191 0.179 RESID 58 (G): N 106.500 106.500 106.897 -0.397 RESID 58 (G): C 172.000 172.000 170.676 1.324 RESID 58 (G): CA 47.000 47.000 45.125 1.875 RESID 58 (G): H 7.810 7.810 8.108 -0.298 RESID 60 (R): N 132.300 132.300 127.254 5.046 RESID 60 (R): HA 4.580 4.580 4.734 -0.154 RESID 60 (R): C 174.000 174.000 174.215 -0.215 RESID 60 (R): CA 56.500 56.500 55.394 1.106 RESID 60 (R): CB 32.400 32.400 32.344 0.056 RESID 60 (R): H 9.120 9.120 8.500 0.620 RESID 61 (K): N 126.200 126.200 124.439 1.761 RESID 61 (K): HA 5.520 5.520 4.920 0.600 RESID 61 (K): C 175.900 175.900 174.973 0.927 RESID 61 (K): CA 56.100 56.100 55.176 0.924 RESID 61 (K): CB 36.100 36.100 35.393 0.707 RESID 61 (K): H 8.500 8.500 8.454 0.046 RESID 62 (W): N 121.900 121.900 125.640 -3.740 RESID 62 (W): HA 4.860 4.860 4.963 -0.103 RESID 62 (W): C 171.900 171.900 173.469 -1.569 RESID 62 (W): CA 57.700 57.700 56.456 1.244 RESID 62 (W): CB 31.300 31.300 31.079 0.221 RESID 62 (W): H 8.070 8.070 8.932 -0.862 RESID 63 (E): N 117.100 117.100 119.001 -1.901 RESID 63 (E): HA 5.610 5.610 4.008 1.602 RESID 63 (E): C 175.500 175.500 174.392 1.108 RESID 63 (E): CA 55.200 55.200 54.214 0.986 RESID 63 (E): CB 35.100 35.100 32.085 3.015 RESID 63 (E): H 8.450 8.450 7.895 0.555 RESID 64 (T): N 117.400 117.400 116.471 0.929 RESID 64 (T): HA 4.600 4.600 4.146 0.454 RESID 64 (T): C 171.800 171.800 172.779 -0.979 RESID 64 (T): CA 63.000 63.000 61.045 1.955 RESID 64 (T): CB 72.700 72.700 71.852 0.848 RESID 64 (T): H 8.980 8.980 8.026 0.954 RESID 65 (T): N 119.100 119.100 120.557 -1.457 RESID 65 (T): HA 5.260 5.260 4.573 0.687 RESID 65 (T): C 173.700 173.700 172.634 1.066 RESID 65 (T): CA 62.300 62.300 62.280 0.020 RESID 65 (T): CB 71.100 71.100 69.544 1.556 RESID 65 (T): H 8.380 8.380 9.323 -0.943 RESID 66 (F): N 123.400 123.400 125.873 -2.473 RESID 66 (F): HA 4.830 4.830 4.678 0.152 RESID 66 (F): C 174.200 174.200 173.660 0.540 RESID 66 (F): CA 58.100 58.100 56.791 1.309 RESID 66 (F): CB 45.600 45.600 42.202 3.398 RESID 66 (F): H 9.590 9.590 9.510 0.080 RESID 67 (K): N 119.700 119.700 121.859 -2.159 RESID 67 (K): HA 5.520 5.520 4.917 0.603 RESID 67 (K): C 176.500 176.500 175.569 0.931 RESID 67 (K): CA 55.500 55.500 54.422 1.078 RESID 67 (K): CB 37.300 37.300 36.082 1.218 RESID 67 (K): H 8.880 8.880 8.857 0.023 RESID 68 (K): N 129.100 129.100 125.267 3.833 RESID 68 (K): HA 4.880 4.880 4.528 0.352 RESID 68 (K): C 177.400 177.400 176.516 0.884 RESID 68 (K): CA 58.700 58.700 57.342 1.358 RESID 68 (K): CB 35.300 35.300 33.026 2.274 RESID 68 (K): H 8.850 8.850 8.647 0.203 RESID 69 (T): N 118.500 118.500 119.991 -1.491 RESID 69 (T): HA 4.710 4.710 4.734 -0.024 RESID 69 (T): C 174.600 174.600 174.002 0.598 RESID 69 (T): CA 61.900 61.900 60.176 1.724 RESID 69 (T): CB 70.800 70.800 70.362 0.438 RESID 69 (T): H 8.720 8.720 8.446 0.274 RESID 70 (S): N 111.800 111.800 117.387 -5.587 RESID 70 (S): HA 4.420 4.420 4.602 -0.182 RESID 70 (S): C 174.500 174.500 175.510 -1.010 RESID 70 (S): CA 59.300 59.300 57.929 1.371 RESID 70 (S): CB 64.400 64.400 63.197 1.203 RESID 70 (S): H 8.350 8.350 8.565 -0.215 RESID 71 (D): N 121.100 121.100 122.258 -1.158 RESID 71 (D): HA 4.380 4.380 4.237 0.143 RESID 71 (D): C 175.600 175.600 176.061 -0.461 RESID 71 (D): CA 56.100 56.100 56.578 -0.478 RESID 71 (D): CB 43.000 43.000 41.183 1.817 RESID 71 (D): H 7.960 7.960 7.599 0.361 RESID 72 (D): N 121.000 121.000 117.295 3.705 RESID 72 (D): HA 4.450 4.450 4.563 -0.113 RESID 72 (D): C 175.900 175.900 175.881 0.019 RESID 72 (D): CA 56.100 56.100 54.038 2.062 RESID 72 (D): CB 42.100 42.100 40.606 1.494 RESID 72 (D): H 8.500 8.500 7.863 0.637 RESID 73 (G): N 109.100 109.100 113.569 -4.469 RESID 73 (G): C 172.800 172.800 174.183 -1.383 RESID 73 (G): CA 45.500 45.500 45.444 0.056 RESID 73 (G): H 8.200 8.200 8.330 -0.130 RESID 74 (E): N 123.300 123.300 125.664 -2.364 RESID 74 (E): HA 4.770 4.770 4.487 0.283 RESID 74 (E): C 173.600 173.600 174.258 -0.658 RESID 74 (E): CA 55.400 55.400 55.770 -0.370 RESID 74 (E): CB 30.600 30.600 30.301 0.299 RESID 74 (E): H 8.780 8.780 8.267 0.513 RESID 75 (V): N 123.500 123.500 122.135 1.365 RESID 75 (V): HA 5.040 5.040 4.182 0.858 RESID 75 (V): C 174.100 174.100 173.692 0.408 RESID 75 (V): CA 62.500 62.500 60.937 1.563 RESID 75 (V): CB 34.000 34.000 35.713 -1.713 RESID 75 (V): H 7.870 7.870 7.626 0.244 RESID 76 (Y): N 125.000 125.000 121.972 3.028 RESID 76 (Y): HA 5.240 5.240 5.304 -0.064 RESID 76 (Y): C 174.300 174.300 175.194 -0.894 RESID 76 (Y): CA 57.800 57.800 56.183 1.617 RESID 76 (Y): CB 43.700 43.700 41.428 2.272 RESID 76 (Y): H 9.360 9.360 8.303 1.057 RESID 77 (Y): N 120.500 120.500 117.487 3.013 RESID 77 (Y): HA 5.880 5.880 5.699 0.181 RESID 77 (Y): C 174.600 174.600 173.600 1.000 RESID 77 (Y): CA 58.000 58.000 56.334 1.666 RESID 77 (Y): CB 44.600 44.600 42.093 2.507 RESID 77 (Y): H 9.480 9.480 9.394 0.086 RESID 78 (S): N 125.100 125.100 118.136 6.964 RESID 78 (S): HA 4.830 4.830 4.315 0.515 RESID 78 (S): C 174.300 174.300 174.457 -0.157 RESID 78 (S): CA 55.600 55.600 55.785 -0.185 RESID 78 (S): CB 64.400 64.400 63.646 0.754 RESID 78 (S): H 8.570 8.570 8.645 -0.075 RESID 79 (E): N 130.000 130.000 127.635 2.365 RESID 79 (E): HA 3.980 3.980 4.018 -0.038 RESID 79 (E): C 178.600 178.600 177.063 1.537 RESID 79 (E): CA 60.100 60.100 59.505 0.595 RESID 79 (E): CB 30.500 30.500 29.387 1.113 RESID 79 (E): H 8.670 8.670 8.358 0.312 RESID 80 (E): N 118.900 118.900 116.389 2.511 RESID 80 (E): HA 4.000 4.000 4.145 -0.145 RESID 80 (E): C 177.700 177.700 178.031 -0.331 RESID 80 (E): CA 60.000 60.000 58.660 1.340 RESID 80 (E): CB 30.500 30.500 29.277 1.223 RESID 80 (E): H 8.560 8.560 8.632 -0.072 RESID 81 (A): N 117.600 117.600 120.645 -3.045 RESID 81 (A): HA 4.390 4.390 4.448 -0.058 RESID 81 (A): C 176.000 176.000 176.993 -0.993 RESID 81 (A): CA 52.400 52.400 51.440 0.960 RESID 81 (A): CB 20.600 20.600 19.782 0.818 RESID 81 (A): H 7.410 7.410 7.089 0.321 RESID 82 (K): N 118.300 118.300 116.555 1.745 RESID 82 (K): HA 3.870 3.870 4.045 -0.175 RESID 82 (K): C 175.100 175.100 174.408 0.692 RESID 82 (K): CA 57.200 57.200 57.181 0.019 RESID 82 (K): CB 30.300 30.300 29.449 0.851 RESID 82 (K): H 7.830 7.830 8.220 -0.390 RESID 83 (K): N 118.400 118.400 119.682 -1.282 RESID 83 (K): HA 5.440 5.440 5.201 0.239 RESID 83 (K): C 172.400 172.400 174.473 -2.073 RESID 83 (K): CA 55.500 55.500 55.315 0.185 RESID 83 (K): CB 40.100 40.100 37.505 2.595 RESID 83 (K): H 7.150 7.150 7.593 -0.443 RESID 84 (K): N 130.000 130.000 127.998 2.002 RESID 84 (K): HA 5.680 5.680 5.527 0.153 RESID 84 (K): C 174.900 174.900 174.254 0.646 RESID 84 (K): CA 55.700 55.700 54.933 0.767 RESID 84 (K): CB 38.000 38.000 36.906 1.095 RESID 84 (K): H 9.540 9.540 9.260 0.280 RESID 85 (V): N 121.100 121.100 123.459 -2.359 RESID 85 (V): HA 4.980 4.980 5.375 -0.395 RESID 85 (V): C 173.000 173.000 174.048 -1.048 RESID 85 (V): CA 61.400 61.400 59.432 1.968 RESID 85 (V): CB 36.700 36.700 34.922 1.778 RESID 85 (V): H 9.510 9.510 8.760 0.750 RESID 86 (E): N 123.700 123.700 126.258 -2.558 RESID 86 (E): HA 5.320 5.320 4.831 0.489 RESID 86 (E): C 175.800 175.800 175.009 0.791 RESID 86 (E): CA 54.700 54.700 53.862 0.838 RESID 86 (E): CB 34.200 34.200 32.879 1.321 RESID 86 (E): H 8.830 8.830 8.343 0.487 RESID 87 (V): N 125.400 125.400 124.687 0.713 RESID 87 (V): HA 4.170 4.170 4.103 0.067 RESID 87 (V): C 176.000 176.000 174.723 1.277 RESID 87 (V): CA 63.500 63.500 63.865 -0.365 RESID 87 (V): CB 32.000 32.000 31.362 0.638 RESID 87 (V): H 8.760 8.760 9.135 -0.375 RESID 88 (L): N 128.000 128.000 130.020 -2.020 RESID 88 (L): HA 4.390 4.390 4.546 -0.156 RESID 88 (L): C 177.200 177.200 176.585 0.615 RESID 88 (L): CA 57.000 57.000 55.277 1.723 RESID 88 (L): CB 44.200 44.200 42.893 1.307 RESID 88 (L): H 8.990 8.990 8.476 0.514 RESID 89 (D): N 113.900 113.900 116.490 -2.590 RESID 89 (D): HA 4.780 4.780 4.768 0.012 RESID 89 (D): C 173.900 173.900 173.931 -0.031 RESID 89 (D): CA 55.900 55.900 54.767 1.133 RESID 89 (D): CB 46.600 46.600 43.907 2.693 RESID 89 (D): H 7.140 7.140 7.698 -0.558 RESID 90 (T): N 119.500 119.500 119.165 0.335 RESID 90 (T): HA 3.800 3.800 4.588 -0.788 RESID 90 (T): C 169.800 169.800 173.151 -3.351 RESID 90 (T): CA 61.500 61.500 61.745 -0.245 RESID 90 (T): CB 69.200 69.200 70.297 -1.097 RESID 90 (T): H 8.070 8.070 8.304 -0.234 RESID 91 (D): N 122.400 122.400 128.778 -6.378 RESID 91 (D): HA 4.850 4.850 4.473 0.377 RESID 91 (D): C 176.800 176.800 176.479 0.321 RESID 91 (D): CA 53.900 53.900 54.143 -0.243 RESID 91 (D): CB 41.900 41.900 41.009 0.891 RESID 91 (D): H 6.790 6.790 8.829 -2.039 RESID 92 (Y): N 115.100 115.100 115.082 0.018 RESID 92 (Y): HA 3.510 3.510 3.994 -0.484 RESID 92 (Y): C 173.900 173.900 174.429 -0.529 RESID 92 (Y): CA 62.300 62.300 59.506 2.794 RESID 92 (Y): CB 36.600 36.600 36.459 0.141 RESID 92 (Y): H 9.420 9.420 8.521 0.899 RESID 93 (K): N 112.300 112.300 115.465 -3.165 RESID 93 (K): HA 4.670 4.670 4.312 0.358 RESID 93 (K): C 175.600 175.600 175.259 0.341 RESID 93 (K): CA 59.500 59.500 56.828 2.672 RESID 93 (K): CB 37.800 37.800 33.735 4.065 RESID 93 (K): H 8.080 8.080 8.211 -0.131 RESID 94 (S): N 120.300 120.300 111.896 8.404 RESID 94 (S): HA 4.820 4.820 4.555 0.265 RESID 94 (S): CA 61.200 61.200 59.230 1.970 RESID 94 (S): CB 68.800 68.800 65.532 3.268 RESID 94 (S): H 11.420 11.420 7.669 3.751 RESID 95 (Y): N 122.700 122.700 115.361 7.339 RESID 95 (Y): HA 6.150 6.150 5.290 0.860 RESID 95 (Y): C 173.500 173.500 173.481 0.019 RESID 95 (Y): CA 58.600 58.600 56.056 2.544 RESID 95 (Y): CB 42.600 42.600 41.033 1.567 RESID 95 (Y): H 8.490 8.490 7.090 1.399 RESID 96 (A): N 120.900 120.900 121.335 -0.435 RESID 96 (A): HA 4.550 4.550 5.199 -0.649 RESID 96 (A): C 174.700 174.700 175.198 -0.498 RESID 96 (A): CA 53.500 53.500 51.754 1.746 RESID 96 (A): CB 23.700 23.700 22.627 1.073 RESID 96 (A): H 9.010 9.010 8.769 0.241 RESID 97 (V): N 121.700 121.700 122.744 -1.044 RESID 97 (V): HA 5.020 5.020 5.217 -0.197 RESID 97 (V): C 174.300 174.300 174.582 -0.282 RESID 97 (V): CA 63.200 63.200 60.913 2.287 RESID 97 (V): CB 33.600 33.600 32.599 1.001 RESID 97 (V): H 9.310 9.310 8.851 0.459 RESID 98 (I): N 129.600 129.600 124.905 4.695 RESID 98 (I): HA 5.050 5.050 4.589 0.461 RESID 98 (I): C 174.000 174.000 174.332 -0.332 RESID 98 (I): CA 59.200 59.200 59.766 -0.566 RESID 98 (I): CB 42.700 42.700 42.203 0.497 RESID 98 (I): H 9.550 9.550 8.314 1.236 RESID 99 (Y): N 128.100 128.100 126.782 1.318 RESID 99 (Y): HA 5.260 5.260 4.798 0.462 RESID 99 (Y): C 173.700 173.700 174.130 -0.430 RESID 99 (Y): CA 57.700 57.700 57.303 0.397 RESID 99 (Y): CB 42.200 42.200 39.350 2.850 RESID 99 (Y): H 9.550 9.550 8.151 1.399 RESID 100 (A): N 134.400 134.400 131.016 3.384 RESID 100 (A): HA 5.720 5.720 5.617 0.103 RESID 100 (A): C 175.500 175.500 175.639 -0.139 RESID 100 (A): CA 51.400 51.400 49.743 1.657 RESID 100 (A): CB 24.900 24.900 21.907 2.993 RESID 100 (A): H 9.610 9.610 8.827 0.783 RESID 101 (T): N 116.200 116.200 117.606 -1.406 RESID 101 (T): HA 5.450 5.450 4.927 0.523 RESID 101 (T): C 173.600 173.600 172.794 0.806 RESID 101 (T): CA 62.000 62.000 60.927 1.073 RESID 101 (T): CB 73.100 73.100 70.862 2.238 RESID 101 (T): H 9.430 9.430 8.948 0.482 RESID 102 (R): N 125.700 125.700 129.263 -3.563 RESID 102 (R): HA 5.210 5.210 5.324 -0.114 RESID 102 (R): C 173.900 173.900 173.769 0.131 RESID 102 (R): CA 55.500 55.500 54.766 0.734 RESID 102 (R): CB 36.100 36.100 34.005 2.095 RESID 102 (R): H 8.970 8.970 8.361 0.609 RESID 103 (V): N 122.100 122.100 126.103 -4.003 RESID 103 (V): HA 4.770 4.770 4.472 0.298 RESID 103 (V): C 175.700 175.700 174.509 1.191 RESID 103 (V): CA 62.400 62.400 61.094 1.306 RESID 103 (V): CB 33.400 33.400 33.717 -0.317 RESID 103 (V): H 7.870 7.870 8.086 -0.216 RESID 104 (K): N 130.100 130.100 128.110 1.990 RESID 104 (K): HA 4.460 4.460 4.541 -0.081 RESID 104 (K): C 175.400 175.400 175.870 -0.470 RESID 104 (K): CA 56.000 56.000 54.397 1.603 RESID 104 (K): CB 36.400 36.400 34.820 1.580 RESID 104 (K): H 8.980 8.980 8.580 0.400 RESID 106 (G): N 136.200 136.200 113.169 23.031 RESID 106 (G): CA 46.400 46.400 44.938 1.462 RESID 106 (G): H 8.330 8.330 8.654 -0.324 RESID 107 (R): N 121.300 121.300 120.822 0.478 RESID 107 (R): HA 4.670 4.670 4.711 -0.041 RESID 107 (R): C 174.500 174.500 174.659 -0.159 RESID 107 (R): CA 55.400 55.400 54.752 0.648 RESID 107 (R): CB 33.200 33.200 33.326 -0.126 RESID 107 (R): H 7.880 7.880 8.064 -0.184 RESID 108 (T): N 118.800 118.800 117.192 1.608 RESID 108 (T): HA 4.490 4.490 4.605 -0.115 RESID 108 (T): C 173.400 173.400 173.481 -0.081 RESID 108 (T): CA 64.100 64.100 61.536 2.564 RESID 108 (T): CB 69.800 69.800 70.829 -1.029 RESID 108 (T): H 8.650 8.650 8.363 0.287 RESID 109 (L): N 128.900 128.900 125.318 3.582 RESID 109 (L): HA 4.730 4.730 4.886 -0.156 RESID 109 (L): C 175.700 175.700 174.193 1.507 RESID 109 (L): CA 54.300 54.300 54.200 0.100 RESID 109 (L): CB 46.500 46.500 46.006 0.494 RESID 109 (L): H 9.220 9.220 8.403 0.817 RESID 110 (H): N 116.200 116.200 119.190 -2.990 RESID 110 (H): HA 6.040 6.040 5.233 0.807 RESID 110 (H): C 175.300 175.300 173.496 1.804 RESID 110 (H): CA 55.300 55.300 53.900 1.400 RESID 110 (H): CB 34.500 34.500 32.411 2.089 RESID 110 (H): H 8.490 8.490 7.944 0.546 RESID 111 (M): N 123.400 123.400 115.084 8.316 RESID 111 (M): HA 4.550 4.550 4.686 -0.136 RESID 111 (M): C 174.000 174.000 173.632 0.368 RESID 111 (M): CA 56.600 56.600 54.835 1.765 RESID 111 (M): CB 37.800 37.800 36.673 1.127 RESID 111 (M): H 9.090 9.090 8.758 0.332 RESID 112 (M): N 122.900 122.900 118.157 4.743 RESID 112 (M): HA 5.670 5.670 5.320 0.350 RESID 112 (M): C 175.400 175.400 175.858 -0.458 RESID 112 (M): CA 55.100 55.100 53.816 1.284 RESID 112 (M): CB 37.200 37.200 34.328 2.872 RESID 112 (M): H 9.120 9.120 8.492 0.628 RESID 113 (R): N 119.500 119.500 123.777 -4.277 RESID 113 (R): HA 5.050 5.050 4.815 0.235 RESID 113 (R): C 173.800 173.800 173.490 0.310 RESID 113 (R): CA 56.000 56.000 54.876 1.124 RESID 113 (R): CB 38.600 38.600 34.297 4.303 RESID 113 (R): H 9.390 9.390 8.698 0.692 RESID 114 (L): N 124.400 124.400 129.044 -4.644 RESID 114 (L): HA 5.030 5.030 5.677 -0.647 RESID 114 (L): C 174.200 174.200 174.494 -0.294 RESID 114 (L): CA 54.100 54.100 53.071 1.029 RESID 114 (L): CB 43.900 43.900 45.298 -1.398 RESID 114 (L): H 8.020 8.020 9.230 -1.210 RESID 115 (Y): N 126.000 126.000 127.641 -1.641 RESID 115 (Y): HA 5.800 5.800 5.750 0.050 RESID 115 (Y): C 176.500 176.500 173.498 3.002 RESID 115 (Y): CA 58.000 58.000 54.890 3.110 RESID 115 (Y): CB 42.900 42.900 42.558 0.342 RESID 115 (Y): H 9.540 9.540 8.803 0.737 RESID 116 (S): N 113.200 113.200 115.491 -2.291 RESID 116 (S): HA 5.840 5.840 4.757 1.083 RESID 116 (S): C 175.400 175.400 174.111 1.289 RESID 116 (S): CA 56.600 56.600 55.250 1.350 RESID 116 (S): CB 67.700 67.700 65.903 1.797 RESID 116 (S): H 9.930 9.930 8.873 1.057 RESID 117 (R): N 130.500 130.500 126.015 4.485 RESID 117 (R): HA 3.680 3.680 4.097 -0.417 RESID 117 (R): C 175.400 175.400 176.120 -0.720 RESID 117 (R): CA 58.300 58.300 56.149 2.151 RESID 117 (R): CB 32.500 32.500 30.676 1.824 RESID 117 (R): H 8.350 8.350 8.117 0.233 RESID 118 (S): N 111.300 111.300 113.080 -1.780 RESID 118 (S): HA 4.990 4.990 4.759 0.231 RESID 118 (S): C 173.400 173.400 172.176 1.224 RESID 118 (S): CA 54.800 54.800 54.460 0.340 RESID 118 (S): CB 65.800 65.800 64.660 1.140 RESID 118 (S): H 7.980 7.980 7.323 0.657 RESID 119 (P): HA 3.970 3.970 3.908 0.062 RESID 119 (P): C 175.500 175.500 176.766 -1.266 RESID 119 (P): CA 65.100 65.100 64.217 0.883 RESID 119 (P): CB 32.200 32.200 31.837 0.363 RESID 120 (E): N 117.500 117.500 117.037 0.463 RESID 120 (E): HA 4.260 4.260 4.351 -0.091 RESID 120 (E): C 174.500 174.500 175.462 -0.962 RESID 120 (E): CA 55.800 55.800 55.672 0.128 RESID 120 (E): CB 29.700 29.700 31.084 -1.384 RESID 120 (E): H 7.410 7.410 7.492 -0.082 RESID 121 (V): N 124.900 124.900 119.944 4.956 RESID 121 (V): HA 4.140 4.140 4.189 -0.049 RESID 121 (V): C 174.400 174.400 176.041 -1.641 RESID 121 (V): CA 61.700 61.700 61.225 0.475 RESID 121 (V): CB 34.100 34.100 32.972 1.128 RESID 121 (V): H 7.900 7.900 8.471 -0.571 RESID 122 (S): N 124.500 124.500 123.336 1.164 RESID 122 (S): HA 4.750 4.750 4.737 0.013 RESID 122 (S): CA 57.300 57.300 55.272 2.028 RESID 122 (S): CB 64.500 64.500 64.377 0.123 RESID 122 (S): H 8.680 8.680 8.359 0.321 RESID 123 (P): C 175.600 175.600 177.230 -1.630 RESID 123 (P): CA 65.900 65.900 64.309 1.591 RESID 124 (A): N 120.100 120.100 120.917 -0.817 RESID 124 (A): HA 4.070 4.070 4.061 0.009 RESID 124 (A): C 179.900 179.900 178.795 1.105 RESID 124 (A): CA 55.800 55.800 54.684 1.116 RESID 124 (A): CB 19.100 19.100 17.987 1.113 RESID 124 (A): H 8.030 8.030 7.641 0.389 RESID 125 (A): N 121.100 121.100 120.053 1.047 RESID 125 (A): HA 3.430 3.430 3.039 0.391 RESID 125 (A): C 179.200 179.200 179.312 -0.112 RESID 125 (A): CA 55.600 55.600 54.377 1.223 RESID 125 (A): CB 19.200 19.200 17.880 1.320 RESID 125 (A): H 7.510 7.510 7.810 -0.300 RESID 126 (T): N 113.200 113.200 113.735 -0.535 RESID 126 (T): HA 4.150 4.150 4.008 0.142 RESID 126 (T): C 176.100 176.100 176.260 -0.160 RESID 126 (T): CA 68.900 68.900 66.015 2.885 RESID 126 (T): CB 67.700 67.700 68.570 -0.870 RESID 126 (T): H 7.820 7.820 7.443 0.377 RESID 127 (A): N 123.100 123.100 125.008 -1.908 RESID 127 (A): HA 4.080 4.080 4.110 -0.030 RESID 127 (A): C 181.100 181.100 179.030 2.070 RESID 127 (A): CA 56.200 56.200 55.033 1.167 RESID 127 (A): CB 18.700 18.700 18.368 0.332 RESID 127 (A): H 7.900 7.900 7.349 0.551 RESID 128 (I): N 120.900 120.900 119.883 1.017 RESID 128 (I): HA 3.740 3.740 3.776 -0.036 RESID 128 (I): C 177.300 177.300 176.964 0.336 RESID 128 (I): CA 65.600 65.600 63.394 2.206 RESID 128 (I): CB 39.400 39.400 36.932 2.468 RESID 128 (I): H 7.640 7.640 8.281 -0.641 RESID 129 (F): N 120.300 120.300 119.355 0.945 RESID 129 (F): HA 4.010 4.010 4.005 0.005 RESID 129 (F): C 176.100 176.100 177.101 -1.001 RESID 129 (F): CA 63.300 63.300 62.118 1.182 RESID 129 (F): CB 40.900 40.900 39.048 1.852 RESID 129 (F): H 8.250 8.250 7.751 0.499 RESID 130 (R): N 116.300 116.300 119.483 -3.183 RESID 130 (R): HA 3.560 3.560 3.921 -0.361 RESID 130 (R): C 179.400 179.400 178.101 1.299 RESID 130 (R): CA 61.100 61.100 59.111 1.989 RESID 130 (R): CB 30.600 30.600 30.198 0.402 RESID 130 (R): H 8.650 8.650 7.849 0.801 RESID 131 (K): N 122.200 122.200 120.267 1.933 RESID 131 (K): HA 4.030 4.030 3.958 0.072 RESID 131 (K): C 179.300 179.300 179.056 0.244 RESID 131 (K): CA 60.500 60.500 59.866 0.634 RESID 131 (K): CB 33.200 33.200 32.304 0.896 RESID 131 (K): H 8.020 8.020 7.701 0.319 RESID 132 (L): N 120.300 120.300 115.638 4.662 RESID 132 (L): HA 3.930 3.930 4.083 -0.153 RESID 132 (L): C 179.600 179.600 178.837 0.763 RESID 132 (L): CA 58.600 58.600 57.843 0.757 RESID 132 (L): CB 42.500 42.500 41.249 1.251 RESID 132 (L): H 8.450 8.450 7.378 1.072 RESID 133 (A): N 122.400 122.400 121.174 1.226 RESID 133 (A): HA 3.970 3.970 3.556 0.414 RESID 133 (A): C 180.400 180.400 179.273 1.127 RESID 133 (A): CA 56.000 56.000 54.306 1.694 RESID 133 (A): CB 16.900 16.900 16.899 0.001 RESID 133 (A): H 8.750 8.750 7.290 1.460 RESID 134 (G): N 107.400 107.400 106.476 0.924 RESID 134 (G): C 178.200 178.200 176.878 1.322 RESID 134 (G): CA 48.100 48.100 46.719 1.381 RESID 134 (G): H 8.130 8.130 8.557 -0.427 RESID 135 (E): N 121.900 121.900 120.097 1.803 RESID 135 (E): HA 4.050 4.050 4.110 -0.060 RESID 135 (E): C 177.400 177.400 177.515 -0.115 RESID 135 (E): CA 59.300 59.300 57.984 1.316 RESID 135 (E): CB 30.400 30.400 29.576 0.824 RESID 135 (E): H 7.730 7.730 7.705 0.025 RESID 136 (R): N 118.000 118.000 117.833 0.167 RESID 136 (R): HA 4.150 4.150 4.401 -0.251 RESID 136 (R): C 173.500 173.500 175.439 -1.939 RESID 136 (R): CA 55.800 55.800 55.612 0.188 RESID 136 (R): CB 28.900 28.900 30.636 -1.736 RESID 136 (R): H 7.130 7.130 7.350 -0.220 RESID 137 (N): N 109.600 109.600 116.258 -6.658 RESID 137 (N): HA 4.150 4.150 4.476 -0.326 RESID 137 (N): C 174.200 174.200 174.858 -0.658 RESID 137 (N): CA 56.000 56.000 54.658 1.342 RESID 137 (N): CB 37.200 37.200 36.313 0.887 RESID 137 (N): H 7.560 7.560 8.375 -0.815 RESID 138 (Y): N 118.600 118.600 117.063 1.537 RESID 138 (Y): HA 5.290 5.290 4.781 0.509 RESID 138 (Y): C 175.900 175.900 174.839 1.061 RESID 138 (Y): CA 57.700 57.700 56.542 1.158 RESID 138 (Y): CB 37.600 37.600 39.760 -2.160 RESID 138 (Y): H 8.020 8.020 8.067 -0.047 RESID 139 (T): N 115.000 115.000 110.432 4.568 RESID 139 (T): HA 4.420 4.420 4.017 0.403 RESID 139 (T): C 175.500 175.500 175.116 0.384 RESID 139 (T): CA 61.400 61.400 59.220 2.180 RESID 139 (T): CB 71.400 71.400 72.011 -0.611 RESID 139 (T): H 7.740 7.740 7.928 -0.188 RESID 140 (D): N 117.900 117.900 124.368 -6.468 RESID 140 (D): HA 4.260 4.260 4.152 0.108 RESID 140 (D): C 178.400 178.400 177.522 0.878 RESID 140 (D): CA 59.000 59.000 57.768 1.232 RESID 140 (D): CB 41.800 41.800 40.606 1.194 RESID 140 (D): H 8.630 8.630 8.651 -0.021 RESID 141 (E): N 116.800 116.800 118.501 -1.701 RESID 141 (E): HA 4.270 4.270 4.077 0.193 RESID 141 (E): C 176.200 176.200 177.816 -1.616 RESID 141 (E): CA 59.100 59.100 58.258 0.842 RESID 141 (E): CB 30.100 30.100 29.362 0.738 RESID 141 (E): H 8.500 8.500 8.102 0.398 RESID 142 (M): N 117.400 117.400 115.537 1.863 RESID 142 (M): HA 4.490 4.490 4.362 0.128 RESID 142 (M): C 172.900 172.900 176.076 -3.176 RESID 142 (M): CA 57.100 57.100 57.366 -0.266 RESID 142 (M): CB 33.400 33.400 33.766 -0.366 RESID 142 (M): H 7.960 7.960 7.805 0.155 RESID 143 (V): N 116.800 116.800 117.903 -1.103 RESID 143 (V): HA 4.790 4.790 4.582 0.208 RESID 143 (V): C 175.600 175.600 173.901 1.699 RESID 143 (V): CA 62.200 62.200 59.727 2.473 RESID 143 (V): CB 34.500 34.500 34.417 0.083 RESID 143 (V): H 7.120 7.120 7.947 -0.827 RESID 144 (A): N 131.000 131.000 132.479 -1.479 RESID 144 (A): HA 4.810 4.810 4.791 0.019 RESID 144 (A): C 175.800 175.800 175.658 0.142 RESID 144 (A): CA 51.500 51.500 50.662 0.838 RESID 144 (A): CB 22.600 22.600 21.041 1.560 RESID 144 (A): H 9.600 9.600 8.395 1.205 RESID 145 (M): N 122.400 122.400 125.313 -2.913 RESID 145 (M): HA 4.890 4.890 4.493 0.397 RESID 145 (M): C 176.900 176.900 174.793 2.107 RESID 145 (M): CA 54.000 54.000 55.966 -1.966 RESID 145 (M): CB 30.100 30.100 33.892 -3.792 RESID 145 (M): H 8.630 8.630 8.580 0.050 RESID 146 (L): N 125.400 125.400 127.327 -1.927 RESID 146 (L): HA 4.540 4.540 4.898 -0.358 RESID 146 (L): C 174.500 174.500 174.651 -0.151 RESID 146 (L): CA 53.900 53.900 51.390 2.510 RESID 146 (L): CB 42.800 42.800 44.942 -2.142 RESID 146 (L): H 7.880 7.880 8.545 -0.665 RESID 147 (P): HA 4.580 4.580 4.745 -0.165 RESID 147 (P): C 176.200 176.200 177.136 -0.936 RESID 147 (P): CA 63.300 63.300 62.035 1.265 RESID 147 (P): CB 33.600 33.600 33.024 0.576 RESID 148 (R): N 120.700 120.700 118.247 2.453 RESID 148 (R): HA 4.270 4.270 4.124 0.146 RESID 148 (R): C 175.500 175.500 176.037 -0.537 RESID 148 (R): CA 58.300 58.300 57.669 0.631 RESID 148 (R): CB 32.400 32.400 30.281 2.119 RESID 148 (R): H 8.540 8.540 8.585 -0.045 RESID 149 (Q): N 115.000 115.000 119.314 -4.314 RESID 149 (Q): HA 4.720 4.720 4.180 0.540 RESID 149 (Q): C 174.300 174.300 175.141 -0.841 RESID 149 (Q): CA 55.900 55.900 56.737 -0.837 RESID 149 (Q): CB 29.700 29.700 28.514 1.186 RESID 149 (Q): H 7.770 7.770 8.025 -0.255 RESID 150 (E): N 117.800 117.800 121.129 -3.329 RESID 150 (E): HA 4.470 4.470 4.579 -0.109 RESID 150 (E): C 175.800 175.800 175.526 0.274 RESID 150 (E): CA 56.300 56.300 54.890 1.410 RESID 150 (E): CB 32.400 32.400 31.770 0.630 RESID 150 (E): H 8.570 8.570 8.347 0.223 RESID 151 (E): N 119.200 119.200 122.908 -3.708 RESID 151 (E): HA 4.260 4.260 4.473 -0.213 RESID 151 (E): C 176.000 176.000 175.371 0.629 RESID 151 (E): CA 59.500 59.500 57.059 2.441 RESID 151 (E): CB 32.200 32.200 30.687 1.513 RESID 151 (E): H 8.000 8.000 8.774 -0.774 RESID 152 (C): N 122.100 122.100 117.669 4.431 RESID 152 (C): HA 5.140 5.140 4.927 0.213 RESID 152 (C): C 172.800 172.800 173.248 -0.448 RESID 152 (C): CA 54.000 54.000 57.941 -3.941 RESID 152 (C): CB 34.900 34.900 30.643 4.257 RESID 152 (C): H 9.620 9.620 8.078 1.542 RESID 153 (T): N 118.000 118.000 113.809 4.191 RESID 153 (T): HA 4.860 4.860 4.732 0.128 RESID 153 (T): C 173.000 173.000 173.632 -0.632 RESID 153 (T): CA 59.800 59.800 60.571 -0.771 RESID 153 (T): CB 72.500 72.500 70.828 1.672 RESID 153 (T): H 8.490 8.490 8.175 0.315 RESID 154 (V): N 114.900 114.900 119.149 -4.249 RESID 154 (V): HA 4.120 4.120 4.276 -0.156 RESID 154 (V): C 175.500 175.500 175.048 0.452 RESID 154 (V): CA 62.000 62.000 61.811 0.189 RESID 154 (V): CB 33.100 33.100 32.813 0.287 RESID 154 (V): H 6.920 6.920 8.023 -1.103 RESID 155 (D): N 124.100 124.100 120.696 3.404 RESID 155 (D): HA 4.490 4.490 4.599 -0.109 RESID 155 (D): C 175.800 175.800 176.868 -1.068 RESID 155 (D): CA 55.700 55.700 53.978 1.722 RESID 155 (D): CB 42.300 42.300 42.434 -0.134 RESID 155 (D): H 8.390 8.390 8.317 0.073 RESID 156 (E): N 121.000 121.000 120.140 0.860 RESID 156 (E): HA 4.170 4.170 4.270 -0.100 RESID 156 (E): C 175.400 175.400 177.040 -1.640 RESID 156 (E): CA 57.500 57.500 57.151 0.349 RESID 156 (E): CB 31.400 31.400 29.976 1.424 RESID 156 (E): H 8.450 8.450 8.495 -0.045 N HA C CA CB H RESID 5 (D): -2.850 -0.147 -0.540 0.658 0.580 -0.474 RESID 6 (R): 0.375 ----- 0.025 0.299 0.604 -0.081 RESID 7 (S): -1.889 ----- ----- 0.849 1.056 -0.239 RESID 8 (E): -0.047 0.243 -2.058 -0.118 1.307 -0.037 RESID 9 (I): -4.861 0.499 -0.250 1.472 2.186 0.309 RESID 10 (A): -1.633 -0.451 0.192 0.331 1.206 -0.686 RESID 11 (G): -2.528 ----- 0.070 0.341 ----- 0.444 RESID 12 (K): 0.851 -0.226 0.902 1.903 0.102 1.082 RESID 13 (W): -0.897 -0.532 -1.627 1.764 4.297 -0.332 RESID 14 (Y): -5.042 0.094 0.147 1.596 1.496 0.435 RESID 15 (V): -1.402 -0.190 -0.345 -0.196 0.236 0.428 RESID 16 (V): -4.479 0.107 2.242 1.108 0.122 -0.551 RESID 17 (A): 1.889 0.180 -0.018 0.721 2.767 0.094 RESID 18 (L): -4.281 0.254 2.227 0.134 3.480 0.554 RESID 19 (A): -3.900 -0.249 -1.721 2.595 0.374 -0.744 RESID 20 (S): 0.496 -0.746 -2.189 -0.258 -0.751 -0.924 RESID 21 (N): 0.556 0.273 1.484 -0.876 0.300 -0.541 RESID 22 (T): -4.673 0.355 0.084 2.218 2.665 0.516 RESID 23 (E): -7.140 0.938 1.205 2.079 0.877 0.500 RESID 24 (F): 0.580 -0.194 -2.025 2.964 3.061 2.067 RESID 25 (F): -0.683 -0.407 -0.844 2.228 1.380 -0.353 RESID 26 (L): -2.460 -0.405 0.450 0.272 0.848 0.721 RESID 27 (R): -2.624 0.164 0.239 -0.347 1.905 -0.526 RESID 28 (E): -1.508 0.108 -0.512 -1.894 0.968 -0.197 RESID 29 (K): 0.097 -0.018 -0.535 1.033 -0.923 -0.784 RESID 30 (D): 2.286 -0.096 -0.355 0.625 -0.517 0.527 RESID 31 (K): 0.778 0.080 0.349 0.207 1.406 -0.098 RESID 32 (M): 3.150 -0.038 1.074 2.897 -0.562 -0.285 RESID 33 (K): 2.767 0.195 -3.157 1.426 4.261 0.479 RESID 34 (M): -2.419 -0.029 -1.052 2.591 2.348 0.348 RESID 35 (A): -0.958 0.154 0.084 0.577 1.371 -1.052 RESID 36 (M): 2.347 -0.015 -2.045 3.480 3.341 0.220 RESID 37 (A): 0.440 0.412 0.563 -0.614 1.441 -0.283 RESID 38 (R): 0.820 0.316 1.147 -0.061 1.533 1.186 RESID 39 (I): 2.570 -0.010 0.822 1.299 0.863 0.421 RESID 40 (S): 1.515 0.041 ----- 0.848 0.032 0.963 RESID 41 (F): 0.966 -0.074 -0.335 2.480 2.873 0.059 RESID 42 (L): 1.179 0.533 -1.127 -0.838 1.437 0.425 RESID 43 (G): 5.452 ----- -1.199 0.732 ----- 0.213 RESID 44 (E): -1.592 -0.043 0.785 0.317 1.252 0.020 RESID 45 (D): 2.141 0.005 -1.300 1.786 2.384 0.315 RESID 46 (E): -1.093 0.927 0.419 0.111 2.297 -0.917 RESID 47 (L): -0.555 -0.228 -1.067 2.364 0.304 -0.310 RESID 48 (K): 0.591 0.396 -0.190 0.499 1.439 0.698 RESID 49 (V): 0.349 -0.296 -0.287 1.595 0.155 0.337 RESID 50 (S): 1.537 0.659 ----- 1.335 0.272 0.134 RESID 51 (Y): -0.715 -0.257 2.776 2.437 1.233 1.232 RESID 52 (A): -1.214 -0.017 -0.406 2.039 0.619 -0.789 RESID 53 (V): -0.803 0.094 0.212 0.717 1.799 0.851 RESID 54 (P): ----- 0.130 ----- 2.478 -0.053 ----- RESID 55 (K): 2.417 0.244 ----- 0.009 -0.297 -0.137 RESID 56 (P): ----- 0.085 0.661 1.518 0.418 ----- RESID 57 (N): -0.116 -0.037 0.104 1.238 0.044 0.179 RESID 58 (G): -0.397 ----- 1.324 1.875 ----- -0.298 RESID 60 (R): 5.046 -0.154 -0.215 1.106 0.056 0.620 RESID 61 (K): 1.761 0.600 0.927 0.924 0.707 0.046 RESID 62 (W): -3.740 -0.103 -1.569 1.244 0.221 -0.862 RESID 63 (E): -1.901 1.602 1.108 0.986 3.015 0.555 RESID 64 (T): 0.929 0.454 -0.979 1.955 0.848 0.954 RESID 65 (T): -1.457 0.687 1.066 0.020 1.556 -0.943 RESID 66 (F): -2.473 0.152 0.540 1.309 3.398 0.080 RESID 67 (K): -2.159 0.603 0.931 1.078 1.218 0.023 RESID 68 (K): 3.833 0.352 0.884 1.358 2.274 0.203 RESID 69 (T): -1.491 -0.024 0.598 1.724 0.438 0.274 RESID 70 (S): -5.587 -0.182 -1.010 1.371 1.203 -0.215 RESID 71 (D): -1.158 0.143 -0.461 -0.478 1.817 0.361 RESID 72 (D): 3.705 -0.113 0.019 2.062 1.494 0.637 RESID 73 (G): -4.469 ----- -1.383 0.056 ----- -0.130 RESID 74 (E): -2.364 0.283 -0.658 -0.370 0.299 0.513 RESID 75 (V): 1.365 0.858 0.408 1.563 -1.713 0.244 RESID 76 (Y): 3.028 -0.064 -0.894 1.617 2.272 1.057 RESID 77 (Y): 3.013 0.181 1.000 1.666 2.507 0.086 RESID 78 (S): 6.964 0.515 -0.157 -0.185 0.754 -0.075 RESID 79 (E): 2.365 -0.038 1.537 0.595 1.113 0.312 RESID 80 (E): 2.511 -0.145 -0.331 1.340 1.223 -0.072 RESID 81 (A): -3.045 -0.058 -0.993 0.960 0.818 0.321 RESID 82 (K): 1.745 -0.175 0.692 0.019 0.851 -0.390 RESID 83 (K): -1.282 0.239 -2.073 0.185 2.595 -0.443 RESID 84 (K): 2.002 0.153 0.646 0.767 1.095 0.280 RESID 85 (V): -2.359 -0.395 -1.048 1.968 1.778 0.750 RESID 86 (E): -2.558 0.489 0.791 0.838 1.321 0.487 RESID 87 (V): 0.713 0.067 1.277 -0.365 0.638 -0.375 RESID 88 (L): -2.020 -0.156 0.615 1.723 1.307 0.514 RESID 89 (D): -2.590 0.012 -0.031 1.133 2.693 -0.558 RESID 90 (T): 0.335 -0.788 -3.351 -0.245 -1.097 -0.234 RESID 91 (D): -6.378 0.377 0.321 -0.243 0.891 -2.039 RESID 92 (Y): 0.018 -0.484 -0.529 2.794 0.141 0.899 RESID 93 (K): -3.165 0.358 0.341 2.672 4.065 -0.131 RESID 94 (S): 8.404 0.265 ----- 1.970 3.268 3.751 RESID 95 (Y): 7.339 0.860 0.019 2.544 1.567 1.399 RESID 96 (A): -0.435 -0.649 -0.498 1.746 1.073 0.241 RESID 97 (V): -1.044 -0.197 -0.282 2.287 1.001 0.459 RESID 98 (I): 4.695 0.461 -0.332 -0.566 0.497 1.236 RESID 99 (Y): 1.318 0.462 -0.430 0.397 2.850 1.399 RESID 100 (A): 3.384 0.103 -0.139 1.657 2.993 0.783 RESID 101 (T): -1.406 0.523 0.806 1.073 2.238 0.482 RESID 102 (R): -3.563 -0.114 0.131 0.734 2.095 0.609 RESID 103 (V): -4.003 0.298 1.191 1.306 -0.317 -0.216 RESID 104 (K): 1.990 -0.081 -0.470 1.603 1.580 0.400 RESID 106 (G): 23.031 ----- ----- 1.462 ----- -0.324 RESID 107 (R): 0.478 -0.041 -0.159 0.648 -0.126 -0.184 RESID 108 (T): 1.608 -0.115 -0.081 2.564 -1.029 0.287 RESID 109 (L): 3.582 -0.156 1.507 0.100 0.494 0.817 RESID 110 (H): -2.990 0.807 1.804 1.400 2.089 0.546 RESID 111 (M): 8.316 -0.136 0.368 1.765 1.127 0.332 RESID 112 (M): 4.743 0.350 -0.458 1.284 2.872 0.628 RESID 113 (R): -4.277 0.235 0.310 1.124 4.303 0.692 RESID 114 (L): -4.644 -0.647 -0.294 1.029 -1.398 -1.210 RESID 115 (Y): -1.641 0.050 3.002 3.110 0.342 0.737 RESID 116 (S): -2.291 1.083 1.289 1.350 1.797 1.057 RESID 117 (R): 4.485 -0.417 -0.720 2.151 1.824 0.233 RESID 118 (S): -1.780 0.231 1.224 0.340 1.140 0.657 RESID 119 (P): ----- 0.062 -1.266 0.883 0.363 ----- RESID 120 (E): 0.463 -0.091 -0.962 0.128 -1.384 -0.082 RESID 121 (V): 4.956 -0.049 -1.641 0.475 1.128 -0.571 RESID 122 (S): 1.164 0.013 ----- 2.028 0.123 0.321 RESID 123 (P): ----- ----- -1.630 1.591 ----- ----- RESID 124 (A): -0.817 0.009 1.105 1.116 1.113 0.389 RESID 125 (A): 1.047 0.391 -0.112 1.223 1.320 -0.300 RESID 126 (T): -0.535 0.142 -0.160 2.885 -0.870 0.377 RESID 127 (A): -1.908 -0.030 2.070 1.167 0.332 0.551 RESID 128 (I): 1.017 -0.036 0.336 2.206 2.468 -0.641 RESID 129 (F): 0.945 0.005 -1.001 1.182 1.852 0.499 RESID 130 (R): -3.183 -0.361 1.299 1.989 0.402 0.801 RESID 131 (K): 1.933 0.072 0.244 0.634 0.896 0.319 RESID 132 (L): 4.662 -0.153 0.763 0.757 1.251 1.072 RESID 133 (A): 1.226 0.414 1.127 1.694 0.001 1.460 RESID 134 (G): 0.924 ----- 1.322 1.381 ----- -0.427 RESID 135 (E): 1.803 -0.060 -0.115 1.316 0.824 0.025 RESID 136 (R): 0.167 -0.251 -1.939 0.188 -1.736 -0.220 RESID 137 (N): -6.658 -0.326 -0.658 1.342 0.887 -0.815 RESID 138 (Y): 1.537 0.509 1.061 1.158 -2.160 -0.047 RESID 139 (T): 4.568 0.403 0.384 2.180 -0.611 -0.188 RESID 140 (D): -6.468 0.108 0.878 1.232 1.194 -0.021 RESID 141 (E): -1.701 0.193 -1.616 0.842 0.738 0.398 RESID 142 (M): 1.863 0.128 -3.176 -0.266 -0.366 0.155 RESID 143 (V): -1.103 0.208 1.699 2.473 0.083 -0.827 RESID 144 (A): -1.479 0.019 0.142 0.838 1.560 1.205 RESID 145 (M): -2.913 0.397 2.107 -1.966 -3.792 0.050 RESID 146 (L): -1.927 -0.358 -0.151 2.510 -2.142 -0.665 RESID 147 (P): ----- -0.165 -0.936 1.265 0.576 ----- RESID 148 (R): 2.453 0.146 -0.537 0.631 2.119 -0.045 RESID 149 (Q): -4.314 0.540 -0.841 -0.837 1.186 -0.255 RESID 150 (E): -3.329 -0.109 0.274 1.410 0.630 0.223 RESID 151 (E): -3.708 -0.213 0.629 2.441 1.513 -0.774 RESID 152 (C): 4.431 0.213 -0.448 -3.941 4.257 1.542 RESID 153 (T): 4.191 0.128 -0.632 -0.771 1.672 0.315 RESID 154 (V): -4.249 -0.156 0.452 0.189 0.287 -1.103 RESID 155 (D): 3.404 -0.109 -1.068 1.722 -0.134 0.073 RESID 156 (E): 0.860 -0.100 -1.640 0.349 1.424 -0.045 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 145 Average Difference: -0.049 +/- 3.609 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 147 Average Difference: -0.100 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 143 Average Difference: 0.033 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 151 Average Difference: -1.064 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 144 Average Difference: -1.065 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 145 Average Difference: -0.175 +/- 0.696 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 176.431 -0.631 RESID 4 (P): CA 64.300 64.300 63.908 0.392 RESID 4 (P): CB 33.000 33.000 32.199 0.801 RESID 5 (D): N 119.400 119.400 121.376 -1.976 RESID 5 (D): HA 4.510 4.510 4.506 0.004 RESID 5 (D): C 177.100 177.100 178.139 -1.039 RESID 5 (D): CA 54.800 54.800 55.054 -0.254 RESID 5 (D): CB 42.400 42.400 41.318 1.082 RESID 5 (D): H 8.090 8.090 8.484 -0.394 RESID 6 (R): N 124.800 124.800 121.808 2.992 RESID 6 (R): C 177.300 177.300 177.670 -0.370 RESID 6 (R): CA 59.000 59.000 59.195 -0.195 RESID 6 (R): CB 30.500 30.500 29.821 0.679 RESID 6 (R): H 8.590 8.590 8.720 -0.130 RESID 7 (S): N 113.800 113.800 115.269 -1.469 RESID 7 (S): CA 62.400 62.400 61.375 1.025 RESID 7 (S): CB 63.800 63.800 62.452 1.349 RESID 7 (S): H 8.240 8.240 8.576 -0.336 RESID 8 (E): N 120.200 120.200 120.522 -0.322 RESID 8 (E): HA 4.330 4.330 4.077 0.253 RESID 8 (E): C 177.100 177.100 178.239 -1.139 RESID 8 (E): CA 58.700 58.700 58.897 -0.197 RESID 8 (E): CB 30.900 30.900 29.593 1.307 RESID 8 (E): H 8.030 8.030 7.831 0.199 RESID 9 (I): N 112.800 112.800 118.018 -5.218 RESID 9 (I): HA 4.350 4.350 3.803 0.547 RESID 9 (I): C 175.000 175.000 175.295 -0.295 RESID 9 (I): CA 63.400 63.400 61.921 1.479 RESID 9 (I): CB 40.000 40.000 37.640 2.360 RESID 9 (I): H 7.530 7.530 7.261 0.269 RESID 10 (A): N 120.400 120.400 121.403 -1.003 RESID 10 (A): HA 4.070 4.070 4.608 -0.538 RESID 10 (A): C 177.500 177.500 177.373 0.127 RESID 10 (A): CA 54.000 54.000 53.543 0.457 RESID 10 (A): CB 20.400 20.400 19.210 1.190 RESID 10 (A): H 7.410 7.410 8.163 -0.753 RESID 11 (G): N 108.300 108.300 111.581 -3.281 RESID 11 (G): C 173.700 173.700 173.745 -0.045 RESID 11 (G): CA 45.300 45.300 44.988 0.312 RESID 11 (G): H 8.780 8.780 8.417 0.363 RESID 12 (K): N 122.300 122.300 121.350 0.950 RESID 12 (K): HA 4.830 4.830 4.976 -0.146 RESID 12 (K): C 175.900 175.900 174.380 1.520 RESID 12 (K): CA 58.300 58.300 56.593 1.706 RESID 12 (K): CB 35.000 35.000 34.700 0.300 RESID 12 (K): H 8.740 8.740 7.681 1.059 RESID 13 (W): N 126.000 126.000 126.516 -0.516 RESID 13 (W): HA 4.630 4.630 5.182 -0.552 RESID 13 (W): C 173.300 173.300 174.624 -1.324 RESID 13 (W): CA 57.700 57.700 55.963 1.737 RESID 13 (W): CB 35.400 35.400 31.671 3.729 RESID 13 (W): H 9.440 9.440 9.778 -0.338 RESID 14 (Y): N 118.300 118.300 123.891 -5.591 RESID 14 (Y): HA 5.050 5.050 4.829 0.221 RESID 14 (Y): C 175.400 175.400 174.918 0.482 RESID 14 (Y): CA 58.800 58.800 57.393 1.407 RESID 14 (Y): CB 41.500 41.500 40.437 1.063 RESID 14 (Y): H 9.370 9.370 8.774 0.596 RESID 15 (V): N 124.200 124.200 126.093 -1.893 RESID 15 (V): HA 4.040 4.040 4.212 -0.172 RESID 15 (V): C 175.500 175.500 175.594 -0.094 RESID 15 (V): CA 62.700 62.700 62.640 0.060 RESID 15 (V): CB 32.400 32.400 32.211 0.189 RESID 15 (V): H 9.000 9.000 8.675 0.325 RESID 16 (V): N 114.600 114.600 118.991 -4.391 RESID 16 (V): HA 4.650 4.650 4.504 0.146 RESID 16 (V): C 175.900 175.900 173.657 2.243 RESID 16 (V): CA 62.200 62.200 61.037 1.163 RESID 16 (V): CB 33.600 33.600 33.231 0.369 RESID 16 (V): H 8.420 8.420 8.974 -0.554 RESID 17 (A): N 122.900 122.900 121.072 1.828 RESID 17 (A): HA 5.270 5.270 4.992 0.278 RESID 17 (A): C 174.200 174.200 174.174 0.026 RESID 17 (A): CA 53.100 53.100 52.386 0.714 RESID 17 (A): CB 24.100 24.100 21.321 2.779 RESID 17 (A): H 7.590 7.590 7.471 0.119 RESID 18 (L): N 118.000 118.000 122.319 -4.319 RESID 18 (L): HA 5.440 5.440 5.234 0.206 RESID 18 (L): C 176.100 176.100 173.900 2.200 RESID 18 (L): CA 54.000 54.000 53.863 0.137 RESID 18 (L): CB 49.800 49.800 46.400 3.400 RESID 18 (L): H 8.570 8.570 8.010 0.560 RESID 19 (A): N 120.300 120.300 124.352 -4.052 RESID 19 (A): HA 5.430 5.430 5.704 -0.274 RESID 19 (A): C 174.400 174.400 175.965 -1.565 RESID 19 (A): CA 52.700 52.700 50.006 2.694 RESID 19 (A): CB 23.100 23.100 22.595 0.505 RESID 19 (A): H 8.360 8.360 9.031 -0.671 RESID 20 (S): N 114.200 114.200 114.088 0.112 RESID 20 (S): HA 3.890 3.890 4.808 -0.918 RESID 20 (S): C 170.700 170.700 173.123 -2.423 RESID 20 (S): CA 57.200 57.200 57.833 -0.633 RESID 20 (S): CB 64.200 64.200 65.013 -0.813 RESID 20 (S): H 7.450 7.450 8.452 -1.002 RESID 21 (N): N 117.500 117.500 116.853 0.647 RESID 21 (N): HA 5.220 5.220 4.988 0.232 RESID 21 (N): C 176.500 176.500 174.974 1.526 RESID 21 (N): CA 52.500 52.500 53.657 -1.157 RESID 21 (N): CB 40.300 40.300 40.330 -0.030 RESID 21 (N): H 7.980 7.980 8.599 -0.619 RESID 22 (T): N 112.100 112.100 116.304 -4.204 RESID 22 (T): HA 4.420 4.420 4.064 0.356 RESID 22 (T): C 174.800 174.800 174.516 0.284 RESID 22 (T): CA 63.200 63.200 61.174 2.026 RESID 22 (T): CB 71.800 71.800 69.099 2.701 RESID 22 (T): H 8.140 8.140 7.715 0.425 RESID 23 (E): N 122.700 122.700 129.832 -7.132 RESID 23 (E): HA 4.750 4.750 3.834 0.916 RESID 23 (E): C 178.800 178.800 177.627 1.173 RESID 23 (E): CA 61.300 61.300 59.225 2.075 RESID 23 (E): CB 30.300 30.300 29.418 0.882 RESID 23 (E): H 8.980 8.980 8.554 0.426 RESID 24 (F): N 118.200 118.200 117.466 0.734 RESID 24 (F): HA 3.980 3.980 4.183 -0.203 RESID 24 (F): C 175.900 175.900 178.072 -2.172 RESID 24 (F): CA 62.900 62.900 60.041 2.859 RESID 24 (F): CB 40.700 40.700 37.815 2.885 RESID 24 (F): H 8.610 8.610 6.608 2.002 RESID 25 (F): N 119.000 119.000 119.886 -0.886 RESID 25 (F): HA 3.840 3.840 4.357 -0.517 RESID 25 (F): C 176.500 176.500 177.712 -1.212 RESID 25 (F): CA 62.800 62.800 60.410 2.390 RESID 25 (F): CB 40.400 40.400 39.160 1.240 RESID 25 (F): H 7.730 7.730 8.148 -0.418 RESID 26 (L): N 115.900 115.900 118.701 -2.801 RESID 26 (L): HA 3.730 3.730 4.169 -0.439 RESID 26 (L): C 179.200 179.200 178.728 0.472 RESID 26 (L): CA 58.700 58.700 58.523 0.177 RESID 26 (L): CB 42.000 42.000 41.143 0.857 RESID 26 (L): H 8.380 8.380 7.667 0.713 RESID 27 (R): N 116.900 116.900 119.157 -2.257 RESID 27 (R): HA 4.110 4.110 3.951 0.159 RESID 27 (R): C 178.400 178.400 178.107 0.293 RESID 27 (R): CA 59.200 59.200 59.668 -0.468 RESID 27 (R): CB 32.100 32.100 30.124 1.976 RESID 27 (R): H 7.720 7.720 8.120 -0.400 RESID 28 (E): N 116.000 116.000 117.662 -1.662 RESID 28 (E): HA 4.360 4.360 4.239 0.121 RESID 28 (E): C 178.200 178.200 178.777 -0.577 RESID 28 (E): CA 56.700 56.700 58.529 -1.829 RESID 28 (E): CB 30.900 30.900 30.131 0.769 RESID 28 (E): H 7.660 7.660 7.820 -0.160 RESID 29 (K): N 120.700 120.700 119.847 0.853 RESID 29 (K): HA 4.140 4.140 4.133 0.007 RESID 29 (K): C 177.900 177.900 177.640 0.260 RESID 29 (K): CA 59.900 59.900 58.523 1.377 RESID 29 (K): CB 31.400 31.400 32.193 -0.793 RESID 29 (K): H 7.910 7.910 8.715 -0.805 RESID 30 (D): N 118.800 118.800 115.777 3.023 RESID 30 (D): HA 4.390 4.390 4.487 -0.097 RESID 30 (D): C 177.000 177.000 177.441 -0.441 RESID 30 (D): CA 57.200 57.200 56.492 0.708 RESID 30 (D): CB 40.600 40.600 41.176 -0.576 RESID 30 (D): H 8.390 8.390 7.811 0.579 RESID 31 (K): N 118.000 118.000 117.336 0.664 RESID 31 (K): HA 4.390 4.390 4.417 -0.027 RESID 31 (K): C 177.200 177.200 177.403 -0.203 RESID 31 (K): CA 57.000 57.000 56.503 0.497 RESID 31 (K): CB 34.200 34.200 32.779 1.421 RESID 31 (K): H 8.110 8.110 8.211 -0.101 RESID 32 (M): N 120.300 120.300 119.232 1.068 RESID 32 (M): HA 4.520 4.520 4.554 -0.034 RESID 32 (M): C 176.200 176.200 175.275 0.925 RESID 32 (M): CA 58.000 58.000 55.965 2.035 RESID 32 (M): CB 33.500 33.500 33.263 0.237 RESID 32 (M): H 7.240 7.240 7.562 -0.322 RESID 33 (K): N 120.200 120.200 117.195 3.005 RESID 33 (K): HA 4.700 4.700 4.508 0.192 RESID 33 (K): C 173.000 173.000 176.496 -3.496 RESID 33 (K): CA 56.100 56.100 54.737 1.363 RESID 33 (K): CB 39.100 39.100 34.862 4.238 RESID 33 (K): H 8.560 8.560 7.911 0.649 RESID 34 (M): N 118.300 118.300 120.742 -2.442 RESID 34 (M): HA 4.080 4.080 4.062 0.018 RESID 34 (M): C 173.800 173.800 175.096 -1.296 RESID 34 (M): CA 59.500 59.500 56.821 2.679 RESID 34 (M): CB 35.700 35.700 33.142 2.558 RESID 34 (M): H 8.370 8.370 7.874 0.496 RESID 35 (A): N 126.000 126.000 127.454 -1.454 RESID 35 (A): HA 5.260 5.260 5.278 -0.018 RESID 35 (A): C 176.100 176.100 175.971 0.129 RESID 35 (A): CA 50.600 50.600 49.918 0.682 RESID 35 (A): CB 23.800 23.800 22.349 1.451 RESID 35 (A): H 7.360 7.360 8.179 -0.819 RESID 36 (M): N 117.100 117.100 115.026 2.074 RESID 36 (M): HA 5.280 5.280 5.431 -0.151 RESID 36 (M): C 172.600 172.600 174.675 -2.075 RESID 36 (M): CA 56.100 56.100 52.590 3.510 RESID 36 (M): CB 39.600 39.600 36.515 3.085 RESID 36 (M): H 8.920 8.920 8.816 0.104 RESID 37 (A): N 121.700 121.700 121.086 0.614 RESID 37 (A): HA 5.430 5.430 5.055 0.375 RESID 37 (A): C 175.400 175.400 174.782 0.618 RESID 37 (A): CA 51.200 51.200 51.782 -0.582 RESID 37 (A): CB 24.400 24.400 22.829 1.571 RESID 37 (A): H 8.980 8.980 9.379 -0.399 RESID 38 (R): N 120.400 120.400 118.956 1.444 RESID 38 (R): HA 5.150 5.150 4.829 0.321 RESID 38 (R): C 174.900 174.900 173.661 1.239 RESID 38 (R): CA 55.200 55.200 55.055 0.145 RESID 38 (R): CB 34.600 34.600 33.201 1.399 RESID 38 (R): H 9.180 9.180 7.977 1.203 RESID 39 (I): N 126.000 126.000 123.444 2.556 RESID 39 (I): HA 4.920 4.920 4.939 -0.019 RESID 39 (I): C 175.100 175.100 174.340 0.760 RESID 39 (I): CA 60.200 60.200 58.929 1.271 RESID 39 (I): CB 41.400 41.400 40.461 0.939 RESID 39 (I): H 8.930 8.930 8.425 0.505 RESID 40 (S): N 121.700 121.700 120.679 1.021 RESID 40 (S): HA 4.630 4.630 4.617 0.013 RESID 40 (S): CA 57.900 57.900 57.105 0.795 RESID 40 (S): CB 66.300 66.300 66.259 0.041 RESID 40 (S): H 8.780 8.780 7.842 0.938 RESID 41 (F): N 122.300 122.300 121.884 0.416 RESID 41 (F): HA 4.650 4.650 4.787 -0.137 RESID 41 (F): C 175.900 175.900 176.049 -0.149 RESID 41 (F): CA 60.100 60.100 57.547 2.553 RESID 41 (F): CB 40.700 40.700 38.085 2.615 RESID 41 (F): H 9.080 9.080 8.975 0.105 RESID 42 (L): N 125.100 125.100 123.940 1.160 RESID 42 (L): HA 4.630 4.630 4.092 0.538 RESID 42 (L): C 176.400 176.400 177.552 -1.152 RESID 42 (L): CA 55.500 55.500 56.443 -0.943 RESID 42 (L): CB 43.800 43.800 42.343 1.457 RESID 42 (L): H 8.540 8.540 8.165 0.375 RESID 43 (G): N 108.700 108.700 102.573 6.127 RESID 43 (G): C 173.700 173.700 174.391 -0.691 RESID 43 (G): CA 45.900 45.900 44.961 0.939 RESID 43 (G): H 8.310 8.310 7.921 0.389 RESID 44 (E): N 120.300 120.300 120.901 -0.601 RESID 44 (E): HA 4.110 4.110 4.201 -0.091 RESID 44 (E): C 177.200 177.200 176.496 0.704 RESID 44 (E): CA 59.600 59.600 58.902 0.698 RESID 44 (E): CB 30.800 30.800 29.702 1.098 RESID 44 (E): H 8.900 8.900 8.886 0.014 RESID 45 (D): N 115.200 115.200 114.860 0.340 RESID 45 (D): HA 4.870 4.870 4.912 -0.042 RESID 45 (D): C 174.500 174.500 175.690 -1.190 RESID 45 (D): CA 54.800 54.800 53.728 1.072 RESID 45 (D): CB 42.700 42.700 41.306 1.393 RESID 45 (D): H 8.500 8.500 8.197 0.303 RESID 46 (E): N 117.800 117.800 120.444 -2.644 RESID 46 (E): HA 5.570 5.570 4.691 0.879 RESID 46 (E): C 174.800 174.800 174.187 0.613 RESID 46 (E): CA 56.300 56.300 55.922 0.378 RESID 46 (E): CB 35.000 35.000 32.894 2.106 RESID 46 (E): H 7.450 7.450 8.477 -1.027 RESID 47 (L): N 124.200 124.200 126.027 -1.827 RESID 47 (L): HA 4.880 4.880 5.055 -0.175 RESID 47 (L): C 173.900 173.900 174.470 -0.570 RESID 47 (L): CA 55.300 55.300 53.288 2.012 RESID 47 (L): CB 46.100 46.100 46.866 -0.766 RESID 47 (L): H 9.160 9.160 9.446 -0.286 RESID 48 (K): N 123.800 123.800 124.903 -1.103 RESID 48 (K): HA 4.950 4.950 4.663 0.287 RESID 48 (K): C 174.300 174.300 174.362 -0.062 RESID 48 (K): CA 56.000 56.000 55.484 0.516 RESID 48 (K): CB 35.800 35.800 34.156 1.644 RESID 48 (K): H 9.020 9.020 8.469 0.551 RESID 49 (V): N 126.600 126.600 126.226 0.374 RESID 49 (V): HA 4.610 4.610 4.888 -0.278 RESID 49 (V): C 173.800 173.800 173.968 -0.168 RESID 49 (V): CA 61.300 61.300 59.621 1.679 RESID 49 (V): CB 35.300 35.300 35.433 -0.133 RESID 49 (V): H 8.920 8.920 8.848 0.072 RESID 50 (S): N 120.900 120.900 119.488 1.412 RESID 50 (S): HA 4.860 4.860 4.169 0.691 RESID 50 (S): CA 57.300 57.300 55.940 1.360 RESID 50 (S): CB 65.100 65.100 65.187 -0.087 RESID 50 (S): H 8.360 8.360 8.165 0.195 RESID 51 (Y): N 122.000 122.000 122.798 -0.798 RESID 51 (Y): HA 4.850 4.850 5.108 -0.258 RESID 51 (Y): C 176.800 176.800 174.074 2.726 RESID 51 (Y): CA 58.200 58.200 55.613 2.587 RESID 51 (Y): CB 42.600 42.600 41.449 1.151 RESID 51 (Y): H 8.990 8.990 7.724 1.266 RESID 52 (A): N 124.000 124.000 124.937 -0.937 RESID 52 (A): HA 4.870 4.870 4.924 -0.054 RESID 52 (A): C 174.800 174.800 175.301 -0.501 RESID 52 (A): CA 53.000 53.000 50.926 2.074 RESID 52 (A): CB 21.800 21.800 21.566 0.234 RESID 52 (A): H 8.640 8.640 9.468 -0.828 RESID 53 (V): N 124.300 124.300 124.022 0.278 RESID 53 (V): HA 4.770 4.770 4.575 0.195 RESID 53 (V): C 174.200 174.200 173.707 0.493 RESID 53 (V): CA 59.300 59.300 58.829 0.471 RESID 53 (V): CB 36.500 36.500 34.068 2.432 RESID 53 (V): H 9.120 9.120 8.424 0.696 RESID 54 (P): HA 4.700 4.700 4.604 0.096 RESID 54 (P): CA 64.700 64.700 61.553 3.147 RESID 54 (P): CB 32.900 32.900 29.919 2.981 RESID 55 (K): N 121.100 121.100 122.118 -1.018 RESID 55 (K): HA 4.930 4.930 4.210 0.720 RESID 55 (K): CA 54.600 54.600 55.786 -1.187 RESID 55 (K): CB 33.400 33.400 32.349 1.050 RESID 55 (K): H 8.040 8.040 7.460 0.580 RESID 56 (P): HA 4.280 4.280 4.580 -0.300 RESID 56 (P): C 177.200 177.200 176.645 0.555 RESID 56 (P): CA 66.400 66.400 65.299 1.101 RESID 56 (P): CB 32.300 32.300 31.685 0.615 RESID 57 (N): N 114.200 114.200 114.675 -0.475 RESID 57 (N): HA 4.720 4.720 4.693 0.027 RESID 57 (N): C 174.900 174.900 175.353 -0.453 RESID 57 (N): CA 54.000 54.000 53.332 0.668 RESID 57 (N): CB 39.300 39.300 38.795 0.505 RESID 57 (N): H 8.370 8.370 8.194 0.176 RESID 58 (G): N 106.500 106.500 106.829 -0.329 RESID 58 (G): C 172.000 172.000 172.584 -0.584 RESID 58 (G): CA 47.000 47.000 45.496 1.504 RESID 58 (G): H 7.810 7.810 8.162 -0.352 RESID 60 (R): N 132.300 132.300 128.092 4.208 RESID 60 (R): HA 4.580 4.580 4.512 0.068 RESID 60 (R): C 174.000 174.000 174.729 -0.729 RESID 60 (R): CA 56.500 56.500 55.519 0.981 RESID 60 (R): CB 32.400 32.400 31.030 1.369 RESID 60 (R): H 9.120 9.120 8.273 0.847 RESID 61 (K): N 126.200 126.200 125.452 0.748 RESID 61 (K): HA 5.520 5.520 5.050 0.470 RESID 61 (K): C 175.900 175.900 175.196 0.704 RESID 61 (K): CA 56.100 56.100 55.115 0.985 RESID 61 (K): CB 36.100 36.100 35.453 0.647 RESID 61 (K): H 8.500 8.500 8.474 0.026 RESID 62 (W): N 121.900 121.900 125.471 -3.571 RESID 62 (W): HA 4.860 4.860 4.954 -0.094 RESID 62 (W): C 171.900 171.900 173.455 -1.555 RESID 62 (W): CA 57.700 57.700 56.358 1.342 RESID 62 (W): CB 31.300 31.300 30.706 0.594 RESID 62 (W): H 8.070 8.070 8.881 -0.811 RESID 63 (E): N 117.100 117.100 119.526 -2.426 RESID 63 (E): HA 5.610 5.610 4.047 1.563 RESID 63 (E): C 175.500 175.500 174.275 1.225 RESID 63 (E): CA 55.200 55.200 54.122 1.078 RESID 63 (E): CB 35.100 35.100 32.491 2.609 RESID 63 (E): H 8.450 8.450 7.952 0.498 RESID 64 (T): N 117.400 117.400 116.300 1.100 RESID 64 (T): HA 4.600 4.600 4.093 0.507 RESID 64 (T): C 171.800 171.800 172.825 -1.025 RESID 64 (T): CA 63.000 63.000 60.864 2.136 RESID 64 (T): CB 72.700 72.700 72.314 0.386 RESID 64 (T): H 8.980 8.980 8.280 0.700 RESID 65 (T): N 119.100 119.100 121.277 -2.177 RESID 65 (T): HA 5.260 5.260 4.748 0.512 RESID 65 (T): C 173.700 173.700 172.972 0.728 RESID 65 (T): CA 62.300 62.300 62.566 -0.266 RESID 65 (T): CB 71.100 71.100 69.565 1.535 RESID 65 (T): H 8.380 8.380 8.379 0.001 RESID 66 (F): N 123.400 123.400 125.850 -2.450 RESID 66 (F): HA 4.830 4.830 4.634 0.196 RESID 66 (F): C 174.200 174.200 173.865 0.335 RESID 66 (F): CA 58.100 58.100 57.105 0.995 RESID 66 (F): CB 45.600 45.600 42.381 3.219 RESID 66 (F): H 9.590 9.590 9.606 -0.016 RESID 67 (K): N 119.700 119.700 121.785 -2.085 RESID 67 (K): HA 5.520 5.520 4.911 0.609 RESID 67 (K): C 176.500 176.500 175.731 0.769 RESID 67 (K): CA 55.500 55.500 54.439 1.061 RESID 67 (K): CB 37.300 37.300 35.812 1.488 RESID 67 (K): H 8.880 8.880 8.814 0.066 RESID 68 (K): N 129.100 129.100 125.187 3.913 RESID 68 (K): HA 4.880 4.880 4.157 0.723 RESID 68 (K): C 177.400 177.400 176.465 0.935 RESID 68 (K): CA 58.700 58.700 57.418 1.282 RESID 68 (K): CB 35.300 35.300 32.743 2.557 RESID 68 (K): H 8.850 8.850 8.624 0.226 RESID 69 (T): N 118.500 118.500 120.094 -1.594 RESID 69 (T): HA 4.710 4.710 4.691 0.019 RESID 69 (T): C 174.600 174.600 173.899 0.701 RESID 69 (T): CA 61.900 61.900 60.248 1.651 RESID 69 (T): CB 70.800 70.800 70.382 0.418 RESID 69 (T): H 8.720 8.720 8.356 0.364 RESID 70 (S): N 111.800 111.800 117.486 -5.686 RESID 70 (S): HA 4.420 4.420 4.621 -0.201 RESID 70 (S): C 174.500 174.500 175.702 -1.202 RESID 70 (S): CA 59.300 59.300 57.301 1.999 RESID 70 (S): CB 64.400 64.400 63.372 1.028 RESID 70 (S): H 8.350 8.350 8.570 -0.220 RESID 71 (D): N 121.100 121.100 121.924 -0.824 RESID 71 (D): HA 4.380 4.380 4.259 0.121 RESID 71 (D): C 175.600 175.600 175.879 -0.279 RESID 71 (D): CA 56.100 56.100 56.600 -0.500 RESID 71 (D): CB 43.000 43.000 41.130 1.870 RESID 71 (D): H 7.960 7.960 7.629 0.331 RESID 72 (D): N 121.000 121.000 117.932 3.068 RESID 72 (D): HA 4.450 4.450 4.584 -0.134 RESID 72 (D): C 175.900 175.900 175.793 0.107 RESID 72 (D): CA 56.100 56.100 54.170 1.930 RESID 72 (D): CB 42.100 42.100 40.641 1.459 RESID 72 (D): H 8.500 8.500 7.824 0.676 RESID 73 (G): N 109.100 109.100 113.347 -4.247 RESID 73 (G): C 172.800 172.800 174.182 -1.382 RESID 73 (G): CA 45.500 45.500 45.428 0.072 RESID 73 (G): H 8.200 8.200 8.238 -0.038 RESID 74 (E): N 123.300 123.300 125.596 -2.296 RESID 74 (E): HA 4.770 4.770 4.517 0.253 RESID 74 (E): C 173.600 173.600 174.383 -0.783 RESID 74 (E): CA 55.400 55.400 55.810 -0.410 RESID 74 (E): CB 30.600 30.600 30.346 0.254 RESID 74 (E): H 8.780 8.780 8.299 0.481 RESID 75 (V): N 123.500 123.500 122.287 1.213 RESID 75 (V): HA 5.040 5.040 4.375 0.665 RESID 75 (V): C 174.100 174.100 173.785 0.315 RESID 75 (V): CA 62.500 62.500 61.053 1.446 RESID 75 (V): CB 34.000 34.000 35.794 -1.794 RESID 75 (V): H 7.870 7.870 7.613 0.257 RESID 76 (Y): N 125.000 125.000 121.957 3.043 RESID 76 (Y): HA 5.240 5.240 5.360 -0.120 RESID 76 (Y): C 174.300 174.300 175.295 -0.995 RESID 76 (Y): CA 57.800 57.800 56.167 1.633 RESID 76 (Y): CB 43.700 43.700 41.457 2.243 RESID 76 (Y): H 9.360 9.360 8.440 0.920 RESID 77 (Y): N 120.500 120.500 118.348 2.152 RESID 77 (Y): HA 5.880 5.880 5.601 0.279 RESID 77 (Y): C 174.600 174.600 173.624 0.976 RESID 77 (Y): CA 58.000 58.000 56.417 1.583 RESID 77 (Y): CB 44.600 44.600 41.866 2.734 RESID 77 (Y): H 9.480 9.480 9.283 0.197 RESID 78 (S): N 125.100 125.100 118.573 6.527 RESID 78 (S): HA 4.830 4.830 4.293 0.537 RESID 78 (S): C 174.300 174.300 174.780 -0.480 RESID 78 (S): CA 55.600 55.600 55.441 0.159 RESID 78 (S): CB 64.400 64.400 62.549 1.851 RESID 78 (S): H 8.570 8.570 8.324 0.246 RESID 79 (E): N 130.000 130.000 128.696 1.304 RESID 79 (E): HA 3.980 3.980 4.140 -0.160 RESID 79 (E): C 178.600 178.600 177.782 0.818 RESID 79 (E): CA 60.100 60.100 59.385 0.715 RESID 79 (E): CB 30.500 30.500 29.508 0.992 RESID 79 (E): H 8.670 8.670 8.464 0.206 RESID 80 (E): N 118.900 118.900 116.971 1.929 RESID 80 (E): HA 4.000 4.000 4.218 -0.218 RESID 80 (E): C 177.700 177.700 176.980 0.720 RESID 80 (E): CA 60.000 60.000 58.018 1.982 RESID 80 (E): CB 30.500 30.500 29.367 1.133 RESID 80 (E): H 8.560 8.560 8.420 0.140 RESID 81 (A): N 117.600 117.600 120.663 -3.063 RESID 81 (A): HA 4.390 4.390 4.512 -0.122 RESID 81 (A): C 176.000 176.000 177.145 -1.145 RESID 81 (A): CA 52.400 52.400 51.308 1.092 RESID 81 (A): CB 20.600 20.600 19.666 0.934 RESID 81 (A): H 7.410 7.410 7.159 0.251 RESID 82 (K): N 118.300 118.300 117.008 1.292 RESID 82 (K): HA 3.870 3.870 3.972 -0.102 RESID 82 (K): C 175.100 175.100 174.667 0.433 RESID 82 (K): CA 57.200 57.200 57.381 -0.181 RESID 82 (K): CB 30.300 30.300 29.737 0.563 RESID 82 (K): H 7.830 7.830 7.719 0.111 RESID 83 (K): N 118.400 118.400 119.586 -1.186 RESID 83 (K): HA 5.440 5.440 5.186 0.254 RESID 83 (K): C 172.400 172.400 174.464 -2.064 RESID 83 (K): CA 55.500 55.500 55.274 0.226 RESID 83 (K): CB 40.100 40.100 37.397 2.703 RESID 83 (K): H 7.150 7.150 7.503 -0.353 RESID 84 (K): N 130.000 130.000 127.974 2.026 RESID 84 (K): HA 5.680 5.680 5.516 0.164 RESID 84 (K): C 174.900 174.900 174.263 0.637 RESID 84 (K): CA 55.700 55.700 54.948 0.752 RESID 84 (K): CB 38.000 38.000 36.961 1.039 RESID 84 (K): H 9.540 9.540 9.187 0.353 RESID 85 (V): N 121.100 121.100 123.310 -2.210 RESID 85 (V): HA 4.980 4.980 5.373 -0.393 RESID 85 (V): C 173.000 173.000 174.077 -1.077 RESID 85 (V): CA 61.400 61.400 59.432 1.968 RESID 85 (V): CB 36.700 36.700 34.835 1.865 RESID 85 (V): H 9.510 9.510 8.639 0.871 RESID 86 (E): N 123.700 123.700 126.169 -2.469 RESID 86 (E): HA 5.320 5.320 4.884 0.436 RESID 86 (E): C 175.800 175.800 175.104 0.696 RESID 86 (E): CA 54.700 54.700 53.840 0.860 RESID 86 (E): CB 34.200 34.200 32.847 1.353 RESID 86 (E): H 8.830 8.830 8.322 0.508 RESID 87 (V): N 125.400 125.400 124.841 0.559 RESID 87 (V): HA 4.170 4.170 4.063 0.107 RESID 87 (V): C 176.000 176.000 174.734 1.266 RESID 87 (V): CA 63.500 63.500 64.022 -0.522 RESID 87 (V): CB 32.000 32.000 31.366 0.634 RESID 87 (V): H 8.760 8.760 9.148 -0.388 RESID 88 (L): N 128.000 128.000 129.836 -1.836 RESID 88 (L): HA 4.390 4.390 4.603 -0.213 RESID 88 (L): C 177.200 177.200 176.584 0.616 RESID 88 (L): CA 57.000 57.000 55.398 1.602 RESID 88 (L): CB 44.200 44.200 42.915 1.285 RESID 88 (L): H 8.990 8.990 8.526 0.464 RESID 89 (D): N 113.900 113.900 116.782 -2.882 RESID 89 (D): HA 4.780 4.780 4.752 0.028 RESID 89 (D): C 173.900 173.900 174.031 -0.131 RESID 89 (D): CA 55.900 55.900 54.823 1.077 RESID 89 (D): CB 46.600 46.600 44.079 2.521 RESID 89 (D): H 7.140 7.140 7.777 -0.637 RESID 90 (T): N 119.500 119.500 119.259 0.241 RESID 90 (T): HA 3.800 3.800 4.583 -0.783 RESID 90 (T): C 169.800 169.800 173.138 -3.338 RESID 90 (T): CA 61.500 61.500 61.804 -0.304 RESID 90 (T): CB 69.200 69.200 70.746 -1.546 RESID 90 (T): H 8.070 8.070 8.313 -0.243 RESID 91 (D): N 122.400 122.400 128.570 -6.170 RESID 91 (D): HA 4.850 4.850 4.563 0.287 RESID 91 (D): C 176.800 176.800 176.912 -0.112 RESID 91 (D): CA 53.900 53.900 53.753 0.147 RESID 91 (D): CB 41.900 41.900 41.161 0.739 RESID 91 (D): H 6.790 6.790 8.816 -2.026 RESID 92 (Y): N 115.100 115.100 115.756 -0.656 RESID 92 (Y): HA 3.510 3.510 3.938 -0.428 RESID 92 (Y): C 173.900 173.900 174.364 -0.464 RESID 92 (Y): CA 62.300 62.300 59.510 2.790 RESID 92 (Y): CB 36.600 36.600 36.631 -0.031 RESID 92 (Y): H 9.420 9.420 8.510 0.910 RESID 93 (K): N 112.300 112.300 116.005 -3.705 RESID 93 (K): HA 4.670 4.670 4.248 0.422 RESID 93 (K): C 175.600 175.600 175.485 0.115 RESID 93 (K): CA 59.500 59.500 56.790 2.710 RESID 93 (K): CB 37.800 37.800 33.231 4.569 RESID 93 (K): H 8.080 8.080 8.177 -0.097 RESID 94 (S): N 120.300 120.300 112.260 8.040 RESID 94 (S): HA 4.820 4.820 4.556 0.264 RESID 94 (S): CA 61.200 61.200 59.473 1.727 RESID 94 (S): CB 68.800 68.800 65.303 3.497 RESID 94 (S): H 11.420 11.420 7.704 3.716 RESID 95 (Y): N 122.700 122.700 114.855 7.845 RESID 95 (Y): HA 6.150 6.150 5.168 0.982 RESID 95 (Y): C 173.500 173.500 173.506 -0.006 RESID 95 (Y): CA 58.600 58.600 56.043 2.557 RESID 95 (Y): CB 42.600 42.600 41.030 1.570 RESID 95 (Y): H 8.490 8.490 7.074 1.416 RESID 96 (A): N 120.900 120.900 121.532 -0.632 RESID 96 (A): HA 4.550 4.550 5.213 -0.663 RESID 96 (A): C 174.700 174.700 174.999 -0.299 RESID 96 (A): CA 53.500 53.500 51.778 1.722 RESID 96 (A): CB 23.700 23.700 22.611 1.089 RESID 96 (A): H 9.010 9.010 8.694 0.316 RESID 97 (V): N 121.700 121.700 122.906 -1.206 RESID 97 (V): HA 5.020 5.020 5.156 -0.136 RESID 97 (V): C 174.300 174.300 174.601 -0.301 RESID 97 (V): CA 63.200 63.200 61.149 2.051 RESID 97 (V): CB 33.600 33.600 33.121 0.479 RESID 97 (V): H 9.310 9.310 8.955 0.355 RESID 98 (I): N 129.600 129.600 123.896 5.704 RESID 98 (I): HA 5.050 5.050 4.702 0.348 RESID 98 (I): C 174.000 174.000 174.194 -0.194 RESID 98 (I): CA 59.200 59.200 59.737 -0.537 RESID 98 (I): CB 42.700 42.700 42.478 0.222 RESID 98 (I): H 9.550 9.550 8.327 1.223 RESID 99 (Y): N 128.100 128.100 126.519 1.581 RESID 99 (Y): HA 5.260 5.260 4.797 0.463 RESID 99 (Y): C 173.700 173.700 174.175 -0.475 RESID 99 (Y): CA 57.700 57.700 57.267 0.433 RESID 99 (Y): CB 42.200 42.200 39.680 2.520 RESID 99 (Y): H 9.550 9.550 8.131 1.419 RESID 100 (A): N 134.400 134.400 131.118 3.282 RESID 100 (A): HA 5.720 5.720 5.626 0.094 RESID 100 (A): C 175.500 175.500 175.814 -0.314 RESID 100 (A): CA 51.400 51.400 49.885 1.516 RESID 100 (A): CB 24.900 24.900 21.896 3.004 RESID 100 (A): H 9.610 9.610 8.484 1.126 RESID 101 (T): N 116.200 116.200 117.285 -1.085 RESID 101 (T): HA 5.450 5.450 4.875 0.575 RESID 101 (T): C 173.600 173.600 172.880 0.720 RESID 101 (T): CA 62.000 62.000 61.360 0.640 RESID 101 (T): CB 73.100 73.100 71.363 1.737 RESID 101 (T): H 9.430 9.430 8.854 0.576 RESID 102 (R): N 125.700 125.700 129.164 -3.464 RESID 102 (R): HA 5.210 5.210 5.256 -0.046 RESID 102 (R): C 173.900 173.900 173.977 -0.077 RESID 102 (R): CA 55.500 55.500 54.730 0.770 RESID 102 (R): CB 36.100 36.100 33.279 2.821 RESID 102 (R): H 8.970 8.970 8.246 0.724 RESID 103 (V): N 122.100 122.100 125.724 -3.624 RESID 103 (V): HA 4.770 4.770 4.558 0.212 RESID 103 (V): C 175.700 175.700 174.297 1.403 RESID 103 (V): CA 62.400 62.400 60.492 1.908 RESID 103 (V): CB 33.400 33.400 34.296 -0.896 RESID 103 (V): H 7.870 7.870 8.151 -0.281 RESID 104 (K): N 130.100 130.100 128.445 1.655 RESID 104 (K): HA 4.460 4.460 4.667 -0.207 RESID 104 (K): C 175.400 175.400 175.556 -0.156 RESID 104 (K): CA 56.000 56.000 54.124 1.876 RESID 104 (K): CB 36.400 36.400 35.136 1.264 RESID 104 (K): H 8.980 8.980 8.790 0.190 RESID 106 (G): N 136.200 136.200 111.718 24.482 RESID 106 (G): CA 46.400 46.400 45.015 1.385 RESID 106 (G): H 8.330 8.330 8.504 -0.174 RESID 107 (R): N 121.300 121.300 120.763 0.537 RESID 107 (R): HA 4.670 4.670 4.690 -0.020 RESID 107 (R): C 174.500 174.500 174.750 -0.250 RESID 107 (R): CA 55.400 55.400 54.660 0.740 RESID 107 (R): CB 33.200 33.200 33.167 0.033 RESID 107 (R): H 7.880 7.880 8.007 -0.127 RESID 108 (T): N 118.800 118.800 117.531 1.269 RESID 108 (T): HA 4.490 4.490 4.545 -0.055 RESID 108 (T): C 173.400 173.400 173.356 0.044 RESID 108 (T): CA 64.100 64.100 61.498 2.602 RESID 108 (T): CB 69.800 69.800 70.719 -0.919 RESID 108 (T): H 8.650 8.650 8.338 0.312 RESID 109 (L): N 128.900 128.900 124.603 4.297 RESID 109 (L): HA 4.730 4.730 4.560 0.170 RESID 109 (L): C 175.700 175.700 174.205 1.495 RESID 109 (L): CA 54.300 54.300 53.783 0.517 RESID 109 (L): CB 46.500 46.500 46.023 0.477 RESID 109 (L): H 9.220 9.220 8.361 0.859 RESID 110 (H): N 116.200 116.200 119.326 -3.126 RESID 110 (H): HA 6.040 6.040 5.286 0.754 RESID 110 (H): C 175.300 175.300 173.424 1.876 RESID 110 (H): CA 55.300 55.300 53.976 1.324 RESID 110 (H): CB 34.500 34.500 32.605 1.895 RESID 110 (H): H 8.490 8.490 7.737 0.753 RESID 111 (M): N 123.400 123.400 115.890 7.510 RESID 111 (M): HA 4.550 4.550 4.890 -0.340 RESID 111 (M): C 174.000 174.000 173.964 0.036 RESID 111 (M): CA 56.600 56.600 54.444 2.156 RESID 111 (M): CB 37.800 37.800 36.907 0.893 RESID 111 (M): H 9.090 9.090 8.835 0.255 RESID 112 (M): N 122.900 122.900 118.609 4.291 RESID 112 (M): HA 5.670 5.670 4.923 0.747 RESID 112 (M): C 175.400 175.400 175.743 -0.343 RESID 112 (M): CA 55.100 55.100 53.899 1.201 RESID 112 (M): CB 37.200 37.200 34.116 3.084 RESID 112 (M): H 9.120 9.120 8.714 0.406 RESID 113 (R): N 119.500 119.500 124.461 -4.961 RESID 113 (R): HA 5.050 5.050 4.805 0.245 RESID 113 (R): C 173.800 173.800 173.380 0.420 RESID 113 (R): CA 56.000 56.000 54.861 1.139 RESID 113 (R): CB 38.600 38.600 34.205 4.395 RESID 113 (R): H 9.390 9.390 8.564 0.826 RESID 114 (L): N 124.400 124.400 128.728 -4.328 RESID 114 (L): HA 5.030 5.030 5.502 -0.472 RESID 114 (L): C 174.200 174.200 174.342 -0.142 RESID 114 (L): CA 54.100 54.100 53.199 0.901 RESID 114 (L): CB 43.900 43.900 45.490 -1.590 RESID 114 (L): H 8.020 8.020 9.212 -1.192 RESID 115 (Y): N 126.000 126.000 127.961 -1.961 RESID 115 (Y): HA 5.800 5.800 5.703 0.097 RESID 115 (Y): C 176.500 176.500 173.374 3.126 RESID 115 (Y): CA 58.000 58.000 54.849 3.151 RESID 115 (Y): CB 42.900 42.900 42.389 0.511 RESID 115 (Y): H 9.540 9.540 8.869 0.671 RESID 116 (S): N 113.200 113.200 115.776 -2.576 RESID 116 (S): HA 5.840 5.840 4.601 1.239 RESID 116 (S): C 175.400 175.400 174.119 1.281 RESID 116 (S): CA 56.600 56.600 55.113 1.487 RESID 116 (S): CB 67.700 67.700 65.838 1.862 RESID 116 (S): H 9.930 9.930 8.846 1.084 RESID 117 (R): N 130.500 130.500 125.789 4.711 RESID 117 (R): HA 3.680 3.680 4.071 -0.391 RESID 117 (R): C 175.400 175.400 176.458 -1.058 RESID 117 (R): CA 58.300 58.300 56.379 1.921 RESID 117 (R): CB 32.500 32.500 30.850 1.650 RESID 117 (R): H 8.350 8.350 8.198 0.152 RESID 118 (S): N 111.300 111.300 113.164 -1.864 RESID 118 (S): HA 4.990 4.990 4.741 0.249 RESID 118 (S): C 173.400 173.400 172.554 0.846 RESID 118 (S): CA 54.800 54.800 54.979 -0.179 RESID 118 (S): CB 65.800 65.800 64.645 1.155 RESID 118 (S): H 7.980 7.980 7.432 0.548 RESID 119 (P): HA 3.970 3.970 3.949 0.022 RESID 119 (P): C 175.500 175.500 176.113 -0.613 RESID 119 (P): CA 65.100 65.100 64.247 0.853 RESID 119 (P): CB 32.200 32.200 31.888 0.312 RESID 120 (E): N 117.500 117.500 115.975 1.525 RESID 120 (E): HA 4.260 4.260 4.350 -0.090 RESID 120 (E): C 174.500 174.500 175.717 -1.217 RESID 120 (E): CA 55.800 55.800 55.499 0.301 RESID 120 (E): CB 29.700 29.700 30.859 -1.159 RESID 120 (E): H 7.410 7.410 7.454 -0.044 RESID 121 (V): N 124.900 124.900 120.968 3.932 RESID 121 (V): HA 4.140 4.140 4.203 -0.063 RESID 121 (V): C 174.400 174.400 175.694 -1.294 RESID 121 (V): CA 61.700 61.700 61.117 0.583 RESID 121 (V): CB 34.100 34.100 32.152 1.948 RESID 121 (V): H 7.900 7.900 8.439 -0.539 RESID 122 (S): N 124.500 124.500 124.939 -0.439 RESID 122 (S): HA 4.750 4.750 4.802 -0.052 RESID 122 (S): CA 57.300 57.300 56.516 0.784 RESID 122 (S): CB 64.500 64.500 64.108 0.393 RESID 122 (S): H 8.680 8.680 8.480 0.200 RESID 123 (P): C 175.600 175.600 178.086 -2.486 RESID 123 (P): CA 65.900 65.900 64.885 1.014 RESID 124 (A): N 120.100 120.100 120.622 -0.522 RESID 124 (A): HA 4.070 4.070 4.091 -0.021 RESID 124 (A): C 179.900 179.900 179.187 0.713 RESID 124 (A): CA 55.800 55.800 54.713 1.087 RESID 124 (A): CB 19.100 19.100 17.916 1.184 RESID 124 (A): H 8.030 8.030 8.382 -0.352 RESID 125 (A): N 121.100 121.100 120.299 0.801 RESID 125 (A): HA 3.430 3.430 3.160 0.270 RESID 125 (A): C 179.200 179.200 179.620 -0.420 RESID 125 (A): CA 55.600 55.600 54.564 1.036 RESID 125 (A): CB 19.200 19.200 18.013 1.187 RESID 125 (A): H 7.510 7.510 7.453 0.057 RESID 126 (T): N 113.200 113.200 114.478 -1.278 RESID 126 (T): HA 4.150 4.150 3.980 0.170 RESID 126 (T): C 176.100 176.100 176.384 -0.284 RESID 126 (T): CA 68.900 68.900 66.277 2.623 RESID 126 (T): CB 67.700 67.700 68.483 -0.783 RESID 126 (T): H 7.820 7.820 7.460 0.359 RESID 127 (A): N 123.100 123.100 124.544 -1.444 RESID 127 (A): HA 4.080 4.080 4.064 0.016 RESID 127 (A): C 181.100 181.100 178.783 2.317 RESID 127 (A): CA 56.200 56.200 54.946 1.254 RESID 127 (A): CB 18.700 18.700 18.457 0.243 RESID 127 (A): H 7.900 7.900 7.907 -0.007 RESID 128 (I): N 120.900 120.900 119.980 0.920 RESID 128 (I): HA 3.740 3.740 3.742 -0.002 RESID 128 (I): C 177.300 177.300 176.987 0.313 RESID 128 (I): CA 65.600 65.600 63.543 2.057 RESID 128 (I): CB 39.400 39.400 36.914 2.486 RESID 128 (I): H 7.640 7.640 8.356 -0.716 RESID 129 (F): N 120.300 120.300 119.173 1.127 RESID 129 (F): HA 4.010 4.010 4.008 0.002 RESID 129 (F): C 176.100 176.100 177.235 -1.135 RESID 129 (F): CA 63.300 63.300 61.965 1.335 RESID 129 (F): CB 40.900 40.900 39.003 1.897 RESID 129 (F): H 8.250 8.250 7.714 0.536 RESID 130 (R): N 116.300 116.300 119.194 -2.894 RESID 130 (R): HA 3.560 3.560 3.869 -0.309 RESID 130 (R): C 179.400 179.400 177.926 1.474 RESID 130 (R): CA 61.100 61.100 59.166 1.934 RESID 130 (R): CB 30.600 30.600 30.032 0.568 RESID 130 (R): H 8.650 8.650 7.925 0.725 RESID 131 (K): N 122.200 122.200 120.051 2.149 RESID 131 (K): HA 4.030 4.030 3.960 0.070 RESID 131 (K): C 179.300 179.300 179.093 0.207 RESID 131 (K): CA 60.500 60.500 59.766 0.734 RESID 131 (K): CB 33.200 33.200 32.290 0.910 RESID 131 (K): H 8.020 8.020 7.699 0.321 RESID 132 (L): N 120.300 120.300 116.124 4.176 RESID 132 (L): HA 3.930 3.930 3.981 -0.051 RESID 132 (L): C 179.600 179.600 178.650 0.950 RESID 132 (L): CA 58.600 58.600 57.712 0.888 RESID 132 (L): CB 42.500 42.500 40.974 1.526 RESID 132 (L): H 8.450 8.450 7.416 1.034 RESID 133 (A): N 122.400 122.400 121.500 0.900 RESID 133 (A): HA 3.970 3.970 3.612 0.358 RESID 133 (A): C 180.400 180.400 179.548 0.852 RESID 133 (A): CA 56.000 56.000 54.572 1.427 RESID 133 (A): CB 16.900 16.900 16.728 0.172 RESID 133 (A): H 8.750 8.750 7.220 1.530 RESID 134 (G): N 107.400 107.400 106.249 1.151 RESID 134 (G): C 178.200 178.200 176.628 1.572 RESID 134 (G): CA 48.100 48.100 46.830 1.270 RESID 134 (G): H 8.130 8.130 8.077 0.053 RESID 135 (E): N 121.900 121.900 120.065 1.835 RESID 135 (E): HA 4.050 4.050 4.142 -0.092 RESID 135 (E): C 177.400 177.400 177.269 0.131 RESID 135 (E): CA 59.300 59.300 57.770 1.530 RESID 135 (E): CB 30.400 30.400 29.597 0.803 RESID 135 (E): H 7.730 7.730 7.503 0.227 RESID 136 (R): N 118.000 118.000 117.850 0.150 RESID 136 (R): HA 4.150 4.150 4.412 -0.262 RESID 136 (R): C 173.500 173.500 175.403 -1.903 RESID 136 (R): CA 55.800 55.800 55.459 0.341 RESID 136 (R): CB 28.900 28.900 30.591 -1.691 RESID 136 (R): H 7.130 7.130 7.507 -0.377 RESID 137 (N): N 109.600 109.600 115.990 -6.390 RESID 137 (N): HA 4.150 4.150 4.420 -0.270 RESID 137 (N): C 174.200 174.200 174.961 -0.761 RESID 137 (N): CA 56.000 56.000 54.656 1.344 RESID 137 (N): CB 37.200 37.200 36.389 0.811 RESID 137 (N): H 7.560 7.560 7.949 -0.389 RESID 138 (Y): N 118.600 118.600 116.977 1.623 RESID 138 (Y): HA 5.290 5.290 4.688 0.602 RESID 138 (Y): C 175.900 175.900 174.948 0.952 RESID 138 (Y): CA 57.700 57.700 56.782 0.918 RESID 138 (Y): CB 37.600 37.600 39.524 -1.924 RESID 138 (Y): H 8.020 8.020 8.006 0.014 RESID 139 (T): N 115.000 115.000 111.505 3.495 RESID 139 (T): HA 4.420 4.420 4.017 0.403 RESID 139 (T): C 175.500 175.500 175.603 -0.103 RESID 139 (T): CA 61.400 61.400 58.663 2.737 RESID 139 (T): CB 71.400 71.400 71.995 -0.595 RESID 139 (T): H 7.740 7.740 7.804 -0.064 RESID 140 (D): N 117.900 117.900 124.738 -6.838 RESID 140 (D): HA 4.260 4.260 4.173 0.087 RESID 140 (D): C 178.400 178.400 178.033 0.367 RESID 140 (D): CA 59.000 59.000 57.938 1.062 RESID 140 (D): CB 41.800 41.800 40.014 1.786 RESID 140 (D): H 8.630 8.630 8.611 0.019 RESID 141 (E): N 116.800 116.800 119.885 -3.085 RESID 141 (E): HA 4.270 4.270 4.085 0.185 RESID 141 (E): C 176.200 176.200 177.834 -1.634 RESID 141 (E): CA 59.100 59.100 58.207 0.893 RESID 141 (E): CB 30.100 30.100 29.303 0.797 RESID 141 (E): H 8.500 8.500 8.155 0.345 RESID 142 (M): N 117.400 117.400 115.293 2.107 RESID 142 (M): HA 4.490 4.490 4.389 0.101 RESID 142 (M): C 172.900 172.900 176.069 -3.169 RESID 142 (M): CA 57.100 57.100 57.466 -0.366 RESID 142 (M): CB 33.400 33.400 33.937 -0.537 RESID 142 (M): H 7.960 7.960 7.871 0.089 RESID 143 (V): N 116.800 116.800 117.540 -0.740 RESID 143 (V): HA 4.790 4.790 4.571 0.219 RESID 143 (V): C 175.600 175.600 173.917 1.683 RESID 143 (V): CA 62.200 62.200 59.732 2.468 RESID 143 (V): CB 34.500 34.500 34.281 0.219 RESID 143 (V): H 7.120 7.120 7.902 -0.782 RESID 144 (A): N 131.000 131.000 132.247 -1.247 RESID 144 (A): HA 4.810 4.810 4.814 -0.004 RESID 144 (A): C 175.800 175.800 175.598 0.202 RESID 144 (A): CA 51.500 51.500 50.667 0.833 RESID 144 (A): CB 22.600 22.600 21.618 0.982 RESID 144 (A): H 9.600 9.600 8.255 1.345 RESID 145 (M): N 122.400 122.400 124.521 -2.121 RESID 145 (M): HA 4.890 4.890 4.497 0.393 RESID 145 (M): C 176.900 176.900 174.789 2.111 RESID 145 (M): CA 54.000 54.000 55.855 -1.855 RESID 145 (M): CB 30.100 30.100 34.049 -3.949 RESID 145 (M): H 8.630 8.630 8.560 0.070 RESID 146 (L): N 125.400 125.400 126.530 -1.130 RESID 146 (L): HA 4.540 4.540 4.902 -0.362 RESID 146 (L): C 174.500 174.500 174.541 -0.041 RESID 146 (L): CA 53.900 53.900 51.213 2.687 RESID 146 (L): CB 42.800 42.800 44.836 -2.036 RESID 146 (L): H 7.880 7.880 8.443 -0.563 RESID 147 (P): HA 4.580 4.580 4.713 -0.133 RESID 147 (P): C 176.200 176.200 176.909 -0.709 RESID 147 (P): CA 63.300 63.300 62.364 0.936 RESID 147 (P): CB 33.600 33.600 33.148 0.452 RESID 148 (R): N 120.700 120.700 118.239 2.461 RESID 148 (R): HA 4.270 4.270 4.113 0.157 RESID 148 (R): C 175.500 175.500 176.169 -0.669 RESID 148 (R): CA 58.300 58.300 57.769 0.531 RESID 148 (R): CB 32.400 32.400 30.154 2.245 RESID 148 (R): H 8.540 8.540 8.564 -0.024 RESID 149 (Q): N 115.000 115.000 119.203 -4.203 RESID 149 (Q): HA 4.720 4.720 4.168 0.552 RESID 149 (Q): C 174.300 174.300 175.240 -0.940 RESID 149 (Q): CA 55.900 55.900 56.969 -1.069 RESID 149 (Q): CB 29.700 29.700 28.483 1.218 RESID 149 (Q): H 7.770 7.770 8.075 -0.305 RESID 150 (E): N 117.800 117.800 120.480 -2.680 RESID 150 (E): HA 4.470 4.470 4.645 -0.175 RESID 150 (E): C 175.800 175.800 175.453 0.347 RESID 150 (E): CA 56.300 56.300 55.050 1.250 RESID 150 (E): CB 32.400 32.400 31.586 0.814 RESID 150 (E): H 8.570 8.570 8.390 0.180 RESID 151 (E): N 119.200 119.200 122.594 -3.394 RESID 151 (E): HA 4.260 4.260 4.466 -0.206 RESID 151 (E): C 176.000 176.000 175.459 0.541 RESID 151 (E): CA 59.500 59.500 56.797 2.703 RESID 151 (E): CB 32.200 32.200 31.158 1.042 RESID 151 (E): H 8.000 8.000 8.691 -0.691 RESID 152 (C): N 122.100 122.100 117.806 4.294 RESID 152 (C): HA 5.140 5.140 4.915 0.225 RESID 152 (C): C 172.800 172.800 173.134 -0.334 RESID 152 (C): CA 54.000 54.000 58.078 -4.079 RESID 152 (C): CB 34.900 34.900 30.023 4.877 RESID 152 (C): H 9.620 9.620 8.050 1.570 RESID 153 (T): N 118.000 118.000 115.484 2.516 RESID 153 (T): HA 4.860 4.860 4.753 0.107 RESID 153 (T): C 173.000 173.000 173.245 -0.245 RESID 153 (T): CA 59.800 59.800 60.483 -0.683 RESID 153 (T): CB 72.500 72.500 70.887 1.613 RESID 153 (T): H 8.490 8.490 8.169 0.321 RESID 154 (V): N 114.900 114.900 119.111 -4.211 RESID 154 (V): HA 4.120 4.120 4.174 -0.054 RESID 154 (V): C 175.500 175.500 175.178 0.322 RESID 154 (V): CA 62.000 62.000 62.282 -0.282 RESID 154 (V): CB 33.100 33.100 32.298 0.802 RESID 154 (V): H 6.920 6.920 8.268 -1.348 RESID 155 (D): N 124.100 124.100 122.381 1.719 RESID 155 (D): HA 4.490 4.490 4.649 -0.159 RESID 155 (D): C 175.800 175.800 177.189 -1.389 RESID 155 (D): CA 55.700 55.700 53.948 1.752 RESID 155 (D): CB 42.300 42.300 42.166 0.134 RESID 155 (D): H 8.390 8.390 8.376 0.014 RESID 156 (E): N 121.000 121.000 119.015 1.985 RESID 156 (E): HA 4.170 4.170 4.198 -0.028 RESID 156 (E): C 175.400 175.400 176.903 -1.503 RESID 156 (E): CA 57.500 57.500 58.033 -0.533 RESID 156 (E): CB 31.400 31.400 29.943 1.457 RESID 156 (E): H 8.450 8.450 8.610 -0.160 N HA C CA CB H RESID 5 (D): -1.976 0.004 -1.039 -0.254 1.082 -0.394 RESID 6 (R): 2.992 ----- -0.370 -0.195 0.679 -0.130 RESID 7 (S): -1.469 ----- ----- 1.025 1.349 -0.336 RESID 8 (E): -0.322 0.253 -1.139 -0.197 1.307 0.199 RESID 9 (I): -5.218 0.547 -0.295 1.479 2.360 0.269 RESID 10 (A): -1.003 -0.538 0.127 0.457 1.190 -0.753 RESID 11 (G): -3.281 ----- -0.045 0.312 ----- 0.363 RESID 12 (K): 0.950 -0.146 1.520 1.706 0.300 1.059 RESID 13 (W): -0.516 -0.552 -1.324 1.737 3.729 -0.338 RESID 14 (Y): -5.591 0.221 0.482 1.407 1.063 0.596 RESID 15 (V): -1.893 -0.172 -0.094 0.060 0.189 0.325 RESID 16 (V): -4.391 0.146 2.243 1.163 0.369 -0.554 RESID 17 (A): 1.828 0.278 0.026 0.714 2.779 0.119 RESID 18 (L): -4.319 0.206 2.200 0.137 3.400 0.560 RESID 19 (A): -4.052 -0.274 -1.565 2.694 0.505 -0.671 RESID 20 (S): 0.112 -0.918 -2.423 -0.633 -0.813 -1.002 RESID 21 (N): 0.647 0.232 1.526 -1.157 -0.030 -0.619 RESID 22 (T): -4.204 0.356 0.284 2.026 2.701 0.425 RESID 23 (E): -7.132 0.916 1.173 2.075 0.882 0.426 RESID 24 (F): 0.734 -0.203 -2.172 2.859 2.885 2.002 RESID 25 (F): -0.886 -0.517 -1.212 2.390 1.240 -0.418 RESID 26 (L): -2.801 -0.439 0.472 0.177 0.857 0.713 RESID 27 (R): -2.257 0.159 0.293 -0.468 1.976 -0.400 RESID 28 (E): -1.662 0.121 -0.577 -1.829 0.769 -0.160 RESID 29 (K): 0.853 0.007 0.260 1.377 -0.793 -0.805 RESID 30 (D): 3.023 -0.097 -0.441 0.708 -0.576 0.579 RESID 31 (K): 0.664 -0.027 -0.203 0.497 1.421 -0.101 RESID 32 (M): 1.068 -0.034 0.925 2.035 0.237 -0.322 RESID 33 (K): 3.005 0.192 -3.496 1.363 4.238 0.649 RESID 34 (M): -2.442 0.018 -1.296 2.679 2.558 0.496 RESID 35 (A): -1.454 -0.018 0.129 0.682 1.451 -0.819 RESID 36 (M): 2.074 -0.151 -2.075 3.510 3.085 0.104 RESID 37 (A): 0.614 0.375 0.618 -0.582 1.571 -0.399 RESID 38 (R): 1.444 0.321 1.239 0.145 1.399 1.203 RESID 39 (I): 2.556 -0.019 0.760 1.271 0.939 0.505 RESID 40 (S): 1.021 0.013 ----- 0.795 0.041 0.938 RESID 41 (F): 0.416 -0.137 -0.149 2.553 2.615 0.105 RESID 42 (L): 1.160 0.538 -1.152 -0.943 1.457 0.375 RESID 43 (G): 6.127 ----- -0.691 0.939 ----- 0.389 RESID 44 (E): -0.601 -0.091 0.704 0.698 1.098 0.014 RESID 45 (D): 0.340 -0.042 -1.190 1.072 1.393 0.303 RESID 46 (E): -2.644 0.879 0.613 0.378 2.106 -1.027 RESID 47 (L): -1.827 -0.175 -0.570 2.012 -0.766 -0.286 RESID 48 (K): -1.103 0.287 -0.062 0.516 1.644 0.551 RESID 49 (V): 0.374 -0.278 -0.168 1.679 -0.133 0.072 RESID 50 (S): 1.412 0.691 ----- 1.360 -0.087 0.195 RESID 51 (Y): -0.798 -0.258 2.726 2.587 1.151 1.266 RESID 52 (A): -0.937 -0.054 -0.501 2.074 0.234 -0.828 RESID 53 (V): 0.278 0.195 0.493 0.471 2.432 0.696 RESID 54 (P): ----- 0.096 ----- 3.147 2.981 ----- RESID 55 (K): -1.018 0.720 ----- -1.187 1.050 0.580 RESID 56 (P): ----- -0.300 0.555 1.101 0.615 ----- RESID 57 (N): -0.475 0.027 -0.453 0.668 0.505 0.176 RESID 58 (G): -0.329 ----- -0.584 1.504 ----- -0.352 RESID 60 (R): 4.208 0.068 -0.729 0.981 1.369 0.847 RESID 61 (K): 0.748 0.470 0.704 0.985 0.647 0.026 RESID 62 (W): -3.571 -0.094 -1.555 1.342 0.594 -0.811 RESID 63 (E): -2.426 1.563 1.225 1.078 2.609 0.498 RESID 64 (T): 1.100 0.507 -1.025 2.136 0.386 0.700 RESID 65 (T): -2.177 0.512 0.728 -0.266 1.535 0.001 RESID 66 (F): -2.450 0.196 0.335 0.995 3.219 -0.016 RESID 67 (K): -2.085 0.609 0.769 1.061 1.488 0.066 RESID 68 (K): 3.913 0.723 0.935 1.282 2.557 0.226 RESID 69 (T): -1.594 0.019 0.701 1.651 0.418 0.364 RESID 70 (S): -5.686 -0.201 -1.202 1.999 1.028 -0.220 RESID 71 (D): -0.824 0.121 -0.279 -0.500 1.870 0.331 RESID 72 (D): 3.068 -0.134 0.107 1.930 1.459 0.676 RESID 73 (G): -4.247 ----- -1.382 0.072 ----- -0.038 RESID 74 (E): -2.296 0.253 -0.783 -0.410 0.254 0.481 RESID 75 (V): 1.213 0.665 0.315 1.446 -1.794 0.257 RESID 76 (Y): 3.043 -0.120 -0.995 1.633 2.243 0.920 RESID 77 (Y): 2.152 0.279 0.976 1.583 2.734 0.197 RESID 78 (S): 6.527 0.537 -0.480 0.159 1.851 0.246 RESID 79 (E): 1.304 -0.160 0.818 0.715 0.992 0.206 RESID 80 (E): 1.929 -0.218 0.720 1.982 1.133 0.140 RESID 81 (A): -3.063 -0.122 -1.145 1.092 0.934 0.251 RESID 82 (K): 1.292 -0.102 0.433 -0.181 0.563 0.111 RESID 83 (K): -1.186 0.254 -2.064 0.226 2.703 -0.353 RESID 84 (K): 2.026 0.164 0.637 0.752 1.039 0.353 RESID 85 (V): -2.210 -0.393 -1.077 1.968 1.865 0.871 RESID 86 (E): -2.469 0.436 0.696 0.860 1.353 0.508 RESID 87 (V): 0.559 0.107 1.266 -0.522 0.634 -0.388 RESID 88 (L): -1.836 -0.213 0.616 1.602 1.285 0.464 RESID 89 (D): -2.882 0.028 -0.131 1.077 2.521 -0.637 RESID 90 (T): 0.241 -0.783 -3.338 -0.304 -1.546 -0.243 RESID 91 (D): -6.170 0.287 -0.112 0.147 0.739 -2.026 RESID 92 (Y): -0.656 -0.428 -0.464 2.790 -0.031 0.910 RESID 93 (K): -3.705 0.422 0.115 2.710 4.569 -0.097 RESID 94 (S): 8.040 0.264 ----- 1.727 3.497 3.716 RESID 95 (Y): 7.845 0.982 -0.006 2.557 1.570 1.416 RESID 96 (A): -0.632 -0.663 -0.299 1.722 1.089 0.316 RESID 97 (V): -1.206 -0.136 -0.301 2.051 0.479 0.355 RESID 98 (I): 5.704 0.348 -0.194 -0.537 0.222 1.223 RESID 99 (Y): 1.581 0.463 -0.475 0.433 2.520 1.419 RESID 100 (A): 3.282 0.094 -0.314 1.516 3.004 1.126 RESID 101 (T): -1.085 0.575 0.720 0.640 1.737 0.576 RESID 102 (R): -3.464 -0.046 -0.077 0.770 2.821 0.724 RESID 103 (V): -3.624 0.212 1.403 1.908 -0.896 -0.281 RESID 104 (K): 1.655 -0.207 -0.156 1.876 1.264 0.190 RESID 106 (G): 24.482 ----- ----- 1.385 ----- -0.174 RESID 107 (R): 0.537 -0.020 -0.250 0.740 0.033 -0.127 RESID 108 (T): 1.269 -0.055 0.044 2.602 -0.919 0.312 RESID 109 (L): 4.297 0.170 1.495 0.517 0.477 0.859 RESID 110 (H): -3.126 0.754 1.876 1.324 1.895 0.753 RESID 111 (M): 7.510 -0.340 0.036 2.156 0.893 0.255 RESID 112 (M): 4.291 0.747 -0.343 1.201 3.084 0.406 RESID 113 (R): -4.961 0.245 0.420 1.139 4.395 0.826 RESID 114 (L): -4.328 -0.472 -0.142 0.901 -1.590 -1.192 RESID 115 (Y): -1.961 0.097 3.126 3.151 0.511 0.671 RESID 116 (S): -2.576 1.239 1.281 1.487 1.862 1.084 RESID 117 (R): 4.711 -0.391 -1.058 1.921 1.650 0.152 RESID 118 (S): -1.864 0.249 0.846 -0.179 1.155 0.548 RESID 119 (P): ----- 0.022 -0.613 0.853 0.312 ----- RESID 120 (E): 1.525 -0.090 -1.217 0.301 -1.159 -0.044 RESID 121 (V): 3.932 -0.063 -1.294 0.583 1.948 -0.539 RESID 122 (S): -0.439 -0.052 ----- 0.784 0.393 0.200 RESID 123 (P): ----- ----- -2.486 1.014 ----- ----- RESID 124 (A): -0.522 -0.021 0.713 1.087 1.184 -0.352 RESID 125 (A): 0.801 0.270 -0.420 1.036 1.187 0.057 RESID 126 (T): -1.278 0.170 -0.284 2.623 -0.783 0.359 RESID 127 (A): -1.444 0.016 2.317 1.254 0.243 -0.007 RESID 128 (I): 0.920 -0.002 0.313 2.057 2.486 -0.716 RESID 129 (F): 1.127 0.002 -1.135 1.335 1.897 0.536 RESID 130 (R): -2.894 -0.309 1.474 1.934 0.568 0.725 RESID 131 (K): 2.149 0.070 0.207 0.734 0.910 0.321 RESID 132 (L): 4.176 -0.051 0.950 0.888 1.526 1.034 RESID 133 (A): 0.900 0.358 0.852 1.427 0.172 1.530 RESID 134 (G): 1.151 ----- 1.572 1.270 ----- 0.053 RESID 135 (E): 1.835 -0.092 0.131 1.530 0.803 0.227 RESID 136 (R): 0.150 -0.262 -1.903 0.341 -1.691 -0.377 RESID 137 (N): -6.390 -0.270 -0.761 1.344 0.811 -0.389 RESID 138 (Y): 1.623 0.602 0.952 0.918 -1.924 0.014 RESID 139 (T): 3.495 0.403 -0.103 2.737 -0.595 -0.064 RESID 140 (D): -6.838 0.087 0.367 1.062 1.786 0.019 RESID 141 (E): -3.085 0.185 -1.634 0.893 0.797 0.345 RESID 142 (M): 2.107 0.101 -3.169 -0.366 -0.537 0.089 RESID 143 (V): -0.740 0.219 1.683 2.468 0.219 -0.782 RESID 144 (A): -1.247 -0.004 0.202 0.833 0.982 1.345 RESID 145 (M): -2.121 0.393 2.111 -1.855 -3.949 0.070 RESID 146 (L): -1.130 -0.362 -0.041 2.687 -2.036 -0.563 RESID 147 (P): ----- -0.133 -0.709 0.936 0.452 ----- RESID 148 (R): 2.461 0.157 -0.669 0.531 2.245 -0.024 RESID 149 (Q): -4.203 0.552 -0.940 -1.069 1.218 -0.305 RESID 150 (E): -2.680 -0.175 0.347 1.250 0.814 0.180 RESID 151 (E): -3.394 -0.206 0.541 2.703 1.042 -0.691 RESID 152 (C): 4.294 0.225 -0.334 -4.079 4.877 1.570 RESID 153 (T): 2.516 0.107 -0.245 -0.683 1.613 0.321 RESID 154 (V): -4.211 -0.054 0.322 -0.282 0.802 -1.348 RESID 155 (D): 1.719 -0.159 -1.389 1.752 0.134 0.014 RESID 156 (E): 1.985 -0.028 -1.503 -0.533 1.457 -0.160 DATA CS_STAT_INFO N RMS: 3.609 ppm Count: 145 Average Difference: 0.059 +/- 3.621 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 147 Average Difference: -0.104 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 143 Average Difference: 0.066 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 151 Average Difference: -1.010 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.753 ppm Count: 144 Average Difference: -1.108 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 145 Average Difference: -0.194 +/- 0.687 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 176.309 -0.509 RESID 4 (P): CA 64.300 64.300 63.891 0.409 RESID 4 (P): CB 33.000 33.000 32.159 0.841 RESID 5 (D): N 119.400 119.400 121.908 -2.508 RESID 5 (D): HA 4.510 4.510 4.575 -0.065 RESID 5 (D): C 177.100 177.100 178.186 -1.086 RESID 5 (D): CA 54.800 54.800 54.767 0.033 RESID 5 (D): CB 42.400 42.400 41.118 1.282 RESID 5 (D): H 8.090 8.090 8.475 -0.385 RESID 6 (R): N 124.800 124.800 124.396 0.404 RESID 6 (R): C 177.300 177.300 177.477 -0.177 RESID 6 (R): CA 59.000 59.000 59.014 -0.014 RESID 6 (R): CB 30.500 30.500 29.706 0.794 RESID 6 (R): H 8.590 8.590 8.761 -0.171 RESID 7 (S): N 113.800 113.800 115.172 -1.372 RESID 7 (S): CA 62.400 62.400 61.975 0.425 RESID 7 (S): CB 63.800 63.800 62.600 1.200 RESID 7 (S): H 8.240 8.240 8.559 -0.319 RESID 8 (E): N 120.200 120.200 120.042 0.158 RESID 8 (E): HA 4.330 4.330 4.070 0.260 RESID 8 (E): C 177.100 177.100 178.768 -1.668 RESID 8 (E): CA 58.700 58.700 58.723 -0.023 RESID 8 (E): CB 30.900 30.900 29.605 1.294 RESID 8 (E): H 8.030 8.030 7.559 0.471 RESID 9 (I): N 112.800 112.800 118.779 -5.979 RESID 9 (I): HA 4.350 4.350 3.773 0.577 RESID 9 (I): C 175.000 175.000 175.290 -0.290 RESID 9 (I): CA 63.400 63.400 61.902 1.498 RESID 9 (I): CB 40.000 40.000 37.727 2.273 RESID 9 (I): H 7.530 7.530 7.247 0.283 RESID 10 (A): N 120.400 120.400 121.786 -1.386 RESID 10 (A): HA 4.070 4.070 4.519 -0.449 RESID 10 (A): C 177.500 177.500 177.123 0.377 RESID 10 (A): CA 54.000 54.000 53.738 0.262 RESID 10 (A): CB 20.400 20.400 19.306 1.094 RESID 10 (A): H 7.410 7.410 8.153 -0.743 RESID 11 (G): N 108.300 108.300 110.854 -2.554 RESID 11 (G): C 173.700 173.700 173.485 0.215 RESID 11 (G): CA 45.300 45.300 44.943 0.357 RESID 11 (G): H 8.780 8.780 8.336 0.444 RESID 12 (K): N 122.300 122.300 121.341 0.959 RESID 12 (K): HA 4.830 4.830 4.781 0.049 RESID 12 (K): C 175.900 175.900 174.846 1.054 RESID 12 (K): CA 58.300 58.300 56.373 1.927 RESID 12 (K): CB 35.000 35.000 34.681 0.319 RESID 12 (K): H 8.740 8.740 7.658 1.082 RESID 13 (W): N 126.000 126.000 126.971 -0.971 RESID 13 (W): HA 4.630 4.630 5.116 -0.486 RESID 13 (W): C 173.300 173.300 174.565 -1.265 RESID 13 (W): CA 57.700 57.700 55.761 1.939 RESID 13 (W): CB 35.400 35.400 31.230 4.170 RESID 13 (W): H 9.440 9.440 9.694 -0.254 RESID 14 (Y): N 118.300 118.300 123.377 -5.077 RESID 14 (Y): HA 5.050 5.050 4.764 0.286 RESID 14 (Y): C 175.400 175.400 174.897 0.503 RESID 14 (Y): CA 58.800 58.800 58.154 0.646 RESID 14 (Y): CB 41.500 41.500 40.428 1.072 RESID 14 (Y): H 9.370 9.370 8.902 0.468 RESID 15 (V): N 124.200 124.200 125.817 -1.617 RESID 15 (V): HA 4.040 4.040 4.292 -0.252 RESID 15 (V): C 175.500 175.500 175.819 -0.319 RESID 15 (V): CA 62.700 62.700 62.851 -0.151 RESID 15 (V): CB 32.400 32.400 32.413 -0.013 RESID 15 (V): H 9.000 9.000 9.135 -0.135 RESID 16 (V): N 114.600 114.600 119.094 -4.494 RESID 16 (V): HA 4.650 4.650 4.575 0.075 RESID 16 (V): C 175.900 175.900 173.667 2.233 RESID 16 (V): CA 62.200 62.200 61.154 1.046 RESID 16 (V): CB 33.600 33.600 33.210 0.390 RESID 16 (V): H 8.420 8.420 8.873 -0.454 RESID 17 (A): N 122.900 122.900 121.028 1.872 RESID 17 (A): HA 5.270 5.270 4.981 0.289 RESID 17 (A): C 174.200 174.200 174.200 0.000 RESID 17 (A): CA 53.100 53.100 52.384 0.716 RESID 17 (A): CB 24.100 24.100 21.363 2.737 RESID 17 (A): H 7.590 7.590 7.505 0.085 RESID 18 (L): N 118.000 118.000 122.261 -4.261 RESID 18 (L): HA 5.440 5.440 5.212 0.228 RESID 18 (L): C 176.100 176.100 173.862 2.238 RESID 18 (L): CA 54.000 54.000 53.936 0.064 RESID 18 (L): CB 49.800 49.800 46.373 3.427 RESID 18 (L): H 8.570 8.570 8.027 0.543 RESID 19 (A): N 120.300 120.300 124.019 -3.719 RESID 19 (A): HA 5.430 5.430 5.596 -0.166 RESID 19 (A): C 174.400 174.400 176.145 -1.745 RESID 19 (A): CA 52.700 52.700 50.124 2.576 RESID 19 (A): CB 23.100 23.100 22.660 0.440 RESID 19 (A): H 8.360 8.360 9.093 -0.733 RESID 20 (S): N 114.200 114.200 113.570 0.630 RESID 20 (S): HA 3.890 3.890 4.759 -0.869 RESID 20 (S): C 170.700 170.700 173.141 -2.441 RESID 20 (S): CA 57.200 57.200 57.562 -0.362 RESID 20 (S): CB 64.200 64.200 65.081 -0.881 RESID 20 (S): H 7.450 7.450 8.491 -1.041 RESID 21 (N): N 117.500 117.500 117.320 0.180 RESID 21 (N): HA 5.220 5.220 5.001 0.219 RESID 21 (N): C 176.500 176.500 175.019 1.481 RESID 21 (N): CA 52.500 52.500 53.458 -0.958 RESID 21 (N): CB 40.300 40.300 40.036 0.264 RESID 21 (N): H 7.980 7.980 8.603 -0.623 RESID 22 (T): N 112.100 112.100 116.626 -4.526 RESID 22 (T): HA 4.420 4.420 4.089 0.331 RESID 22 (T): C 174.800 174.800 174.705 0.095 RESID 22 (T): CA 63.200 63.200 60.839 2.361 RESID 22 (T): CB 71.800 71.800 69.129 2.671 RESID 22 (T): H 8.140 8.140 7.667 0.473 RESID 23 (E): N 122.700 122.700 129.940 -7.240 RESID 23 (E): HA 4.750 4.750 3.830 0.920 RESID 23 (E): C 178.800 178.800 177.572 1.228 RESID 23 (E): CA 61.300 61.300 59.228 2.071 RESID 23 (E): CB 30.300 30.300 29.413 0.886 RESID 23 (E): H 8.980 8.980 8.531 0.449 RESID 24 (F): N 118.200 118.200 117.443 0.757 RESID 24 (F): HA 3.980 3.980 4.187 -0.207 RESID 24 (F): C 175.900 175.900 178.058 -2.158 RESID 24 (F): CA 62.900 62.900 59.999 2.901 RESID 24 (F): CB 40.700 40.700 37.795 2.905 RESID 24 (F): H 8.610 8.610 6.604 2.006 RESID 25 (F): N 119.000 119.000 119.924 -0.924 RESID 25 (F): HA 3.840 3.840 4.348 -0.508 RESID 25 (F): C 176.500 176.500 177.715 -1.215 RESID 25 (F): CA 62.800 62.800 60.510 2.290 RESID 25 (F): CB 40.400 40.400 39.152 1.248 RESID 25 (F): H 7.730 7.730 8.139 -0.409 RESID 26 (L): N 115.900 115.900 118.542 -2.642 RESID 26 (L): HA 3.730 3.730 4.154 -0.424 RESID 26 (L): C 179.200 179.200 178.738 0.462 RESID 26 (L): CA 58.700 58.700 58.508 0.192 RESID 26 (L): CB 42.000 42.000 41.169 0.831 RESID 26 (L): H 8.380 8.380 7.652 0.728 RESID 27 (R): N 116.900 116.900 119.327 -2.427 RESID 27 (R): HA 4.110 4.110 3.955 0.155 RESID 27 (R): C 178.400 178.400 178.074 0.326 RESID 27 (R): CA 59.200 59.200 59.683 -0.483 RESID 27 (R): CB 32.100 32.100 30.150 1.950 RESID 27 (R): H 7.720 7.720 8.212 -0.492 RESID 28 (E): N 116.000 116.000 117.662 -1.662 RESID 28 (E): HA 4.360 4.360 4.254 0.106 RESID 28 (E): C 178.200 178.200 178.815 -0.615 RESID 28 (E): CA 56.700 56.700 58.526 -1.826 RESID 28 (E): CB 30.900 30.900 30.150 0.750 RESID 28 (E): H 7.660 7.660 7.830 -0.170 RESID 29 (K): N 120.700 120.700 121.263 -0.563 RESID 29 (K): HA 4.140 4.140 4.165 -0.025 RESID 29 (K): C 177.900 177.900 178.150 -0.250 RESID 29 (K): CA 59.900 59.900 58.424 1.476 RESID 29 (K): CB 31.400 31.400 32.161 -0.761 RESID 29 (K): H 7.910 7.910 8.690 -0.780 RESID 30 (D): N 118.800 118.800 117.065 1.735 RESID 30 (D): HA 4.390 4.390 4.509 -0.119 RESID 30 (D): C 177.000 177.000 177.280 -0.280 RESID 30 (D): CA 57.200 57.200 55.931 1.270 RESID 30 (D): CB 40.600 40.600 41.053 -0.453 RESID 30 (D): H 8.390 8.390 7.980 0.410 RESID 31 (K): N 118.000 118.000 117.218 0.782 RESID 31 (K): HA 4.390 4.390 4.331 0.059 RESID 31 (K): C 177.200 177.200 177.184 0.016 RESID 31 (K): CA 57.000 57.000 56.697 0.303 RESID 31 (K): CB 34.200 34.200 32.876 1.324 RESID 31 (K): H 8.110 8.110 8.161 -0.051 RESID 32 (M): N 120.300 120.300 117.127 3.173 RESID 32 (M): HA 4.520 4.520 4.610 -0.090 RESID 32 (M): C 176.200 176.200 175.422 0.778 RESID 32 (M): CA 58.000 58.000 55.647 2.353 RESID 32 (M): CB 33.500 33.500 34.513 -1.013 RESID 32 (M): H 7.240 7.240 7.439 -0.199 RESID 33 (K): N 120.200 120.200 117.621 2.579 RESID 33 (K): HA 4.700 4.700 4.649 0.051 RESID 33 (K): C 173.000 173.000 176.488 -3.488 RESID 33 (K): CA 56.100 56.100 54.582 1.518 RESID 33 (K): CB 39.100 39.100 34.943 4.157 RESID 33 (K): H 8.560 8.560 7.998 0.562 RESID 34 (M): N 118.300 118.300 118.349 -0.049 RESID 34 (M): HA 4.080 4.080 4.333 -0.253 RESID 34 (M): C 173.800 173.800 174.924 -1.124 RESID 34 (M): CA 59.500 59.500 57.017 2.483 RESID 34 (M): CB 35.700 35.700 33.184 2.516 RESID 34 (M): H 8.370 8.370 7.923 0.447 RESID 35 (A): N 126.000 126.000 125.431 0.569 RESID 35 (A): HA 5.260 5.260 5.278 -0.018 RESID 35 (A): C 176.100 176.100 176.360 -0.260 RESID 35 (A): CA 50.600 50.600 50.230 0.370 RESID 35 (A): CB 23.800 23.800 22.519 1.281 RESID 35 (A): H 7.360 7.360 8.557 -1.197 RESID 36 (M): N 117.100 117.100 114.986 2.114 RESID 36 (M): HA 5.280 5.280 5.254 0.026 RESID 36 (M): C 172.600 172.600 174.491 -1.891 RESID 36 (M): CA 56.100 56.100 52.614 3.486 RESID 36 (M): CB 39.600 39.600 36.161 3.439 RESID 36 (M): H 8.920 8.920 8.896 0.024 RESID 37 (A): N 121.700 121.700 121.097 0.603 RESID 37 (A): HA 5.430 5.430 4.961 0.469 RESID 37 (A): C 175.400 175.400 174.630 0.770 RESID 37 (A): CA 51.200 51.200 51.813 -0.613 RESID 37 (A): CB 24.400 24.400 22.806 1.593 RESID 37 (A): H 8.980 8.980 9.255 -0.275 RESID 38 (R): N 120.400 120.400 118.594 1.806 RESID 38 (R): HA 5.150 5.150 4.788 0.362 RESID 38 (R): C 174.900 174.900 173.605 1.295 RESID 38 (R): CA 55.200 55.200 55.048 0.152 RESID 38 (R): CB 34.600 34.600 33.296 1.304 RESID 38 (R): H 9.180 9.180 7.927 1.253 RESID 39 (I): N 126.000 126.000 123.220 2.780 RESID 39 (I): HA 4.920 4.920 4.948 -0.028 RESID 39 (I): C 175.100 175.100 174.313 0.787 RESID 39 (I): CA 60.200 60.200 58.841 1.359 RESID 39 (I): CB 41.400 41.400 40.497 0.903 RESID 39 (I): H 8.930 8.930 8.406 0.524 RESID 40 (S): N 121.700 121.700 120.660 1.040 RESID 40 (S): HA 4.630 4.630 4.638 -0.008 RESID 40 (S): CA 57.900 57.900 56.866 1.034 RESID 40 (S): CB 66.300 66.300 66.168 0.132 RESID 40 (S): H 8.780 8.780 7.901 0.879 RESID 41 (F): N 122.300 122.300 121.994 0.306 RESID 41 (F): HA 4.650 4.650 4.720 -0.070 RESID 41 (F): C 175.900 175.900 176.001 -0.101 RESID 41 (F): CA 60.100 60.100 57.608 2.492 RESID 41 (F): CB 40.700 40.700 38.035 2.666 RESID 41 (F): H 9.080 9.080 9.002 0.078 RESID 42 (L): N 125.100 125.100 124.006 1.094 RESID 42 (L): HA 4.630 4.630 4.097 0.533 RESID 42 (L): C 176.400 176.400 177.528 -1.128 RESID 42 (L): CA 55.500 55.500 56.307 -0.807 RESID 42 (L): CB 43.800 43.800 42.368 1.432 RESID 42 (L): H 8.540 8.540 8.052 0.488 RESID 43 (G): N 108.700 108.700 102.625 6.075 RESID 43 (G): C 173.700 173.700 174.014 -0.314 RESID 43 (G): CA 45.900 45.900 45.014 0.886 RESID 43 (G): H 8.310 8.310 7.926 0.384 RESID 44 (E): N 120.300 120.300 120.754 -0.454 RESID 44 (E): HA 4.110 4.110 4.203 -0.093 RESID 44 (E): C 177.200 177.200 176.348 0.852 RESID 44 (E): CA 59.600 59.600 59.032 0.567 RESID 44 (E): CB 30.800 30.800 29.665 1.135 RESID 44 (E): H 8.900 8.900 8.927 -0.027 RESID 45 (D): N 115.200 115.200 114.472 0.728 RESID 45 (D): HA 4.870 4.870 4.892 -0.022 RESID 45 (D): C 174.500 174.500 175.942 -1.442 RESID 45 (D): CA 54.800 54.800 53.872 0.928 RESID 45 (D): CB 42.700 42.700 41.267 1.433 RESID 45 (D): H 8.500 8.500 8.276 0.224 RESID 46 (E): N 117.800 117.800 120.471 -2.671 RESID 46 (E): HA 5.570 5.570 4.715 0.855 RESID 46 (E): C 174.800 174.800 174.335 0.465 RESID 46 (E): CA 56.300 56.300 55.968 0.332 RESID 46 (E): CB 35.000 35.000 32.828 2.172 RESID 46 (E): H 7.450 7.450 8.446 -0.996 RESID 47 (L): N 124.200 124.200 124.967 -0.767 RESID 47 (L): HA 4.880 4.880 5.101 -0.221 RESID 47 (L): C 173.900 173.900 174.938 -1.038 RESID 47 (L): CA 55.300 55.300 52.941 2.359 RESID 47 (L): CB 46.100 46.100 45.769 0.331 RESID 47 (L): H 9.160 9.160 9.471 -0.311 RESID 48 (K): N 123.800 123.800 123.248 0.552 RESID 48 (K): HA 4.950 4.950 4.643 0.307 RESID 48 (K): C 174.300 174.300 174.520 -0.220 RESID 48 (K): CA 56.000 56.000 55.473 0.527 RESID 48 (K): CB 35.800 35.800 34.352 1.448 RESID 48 (K): H 9.020 9.020 8.487 0.533 RESID 49 (V): N 126.600 126.600 126.226 0.374 RESID 49 (V): HA 4.610 4.610 4.797 -0.187 RESID 49 (V): C 173.800 173.800 173.925 -0.125 RESID 49 (V): CA 61.300 61.300 59.674 1.626 RESID 49 (V): CB 35.300 35.300 35.329 -0.029 RESID 49 (V): H 8.920 8.920 8.737 0.183 RESID 50 (S): N 120.900 120.900 119.443 1.457 RESID 50 (S): HA 4.860 4.860 4.187 0.673 RESID 50 (S): CA 57.300 57.300 55.982 1.318 RESID 50 (S): CB 65.100 65.100 65.115 -0.015 RESID 50 (S): H 8.360 8.360 8.225 0.135 RESID 51 (Y): N 122.000 122.000 123.154 -1.154 RESID 51 (Y): HA 4.850 4.850 5.032 -0.182 RESID 51 (Y): C 176.800 176.800 174.068 2.732 RESID 51 (Y): CA 58.200 58.200 55.767 2.433 RESID 51 (Y): CB 42.600 42.600 41.404 1.196 RESID 51 (Y): H 8.990 8.990 7.764 1.226 RESID 52 (A): N 124.000 124.000 125.244 -1.244 RESID 52 (A): HA 4.870 4.870 4.943 -0.073 RESID 52 (A): C 174.800 174.800 175.266 -0.466 RESID 52 (A): CA 53.000 53.000 50.849 2.151 RESID 52 (A): CB 21.800 21.800 21.426 0.374 RESID 52 (A): H 8.640 8.640 9.465 -0.825 RESID 53 (V): N 124.300 124.300 124.945 -0.645 RESID 53 (V): HA 4.770 4.770 4.690 0.080 RESID 53 (V): C 174.200 174.200 173.810 0.390 RESID 53 (V): CA 59.300 59.300 58.266 1.034 RESID 53 (V): CB 36.500 36.500 34.643 1.857 RESID 53 (V): H 9.120 9.120 8.195 0.925 RESID 54 (P): HA 4.700 4.700 4.594 0.106 RESID 54 (P): CA 64.700 64.700 62.630 2.070 RESID 54 (P): CB 32.900 32.900 31.912 0.988 RESID 55 (K): N 121.100 121.100 125.072 -3.972 RESID 55 (K): HA 4.930 4.930 4.758 0.172 RESID 55 (K): CA 54.600 54.600 52.814 1.786 RESID 55 (K): CB 33.400 33.400 33.692 -0.292 RESID 55 (K): H 8.040 8.040 8.277 -0.237 RESID 56 (P): HA 4.280 4.280 4.499 -0.219 RESID 56 (P): C 177.200 177.200 176.839 0.361 RESID 56 (P): CA 66.400 66.400 65.146 1.254 RESID 56 (P): CB 32.300 32.300 31.654 0.646 RESID 57 (N): N 114.200 114.200 116.239 -2.039 RESID 57 (N): HA 4.720 4.720 4.705 0.015 RESID 57 (N): C 174.900 174.900 175.137 -0.237 RESID 57 (N): CA 54.000 54.000 52.590 1.410 RESID 57 (N): CB 39.300 39.300 38.298 1.002 RESID 57 (N): H 8.370 8.370 8.175 0.195 RESID 58 (G): N 106.500 106.500 106.167 0.333 RESID 58 (G): C 172.000 172.000 173.007 -1.007 RESID 58 (G): CA 47.000 47.000 44.372 2.628 RESID 58 (G): H 7.810 7.810 7.938 -0.128 RESID 60 (R): N 132.300 132.300 128.998 3.302 RESID 60 (R): HA 4.580 4.580 4.669 -0.089 RESID 60 (R): C 174.000 174.000 174.646 -0.646 RESID 60 (R): CA 56.500 56.500 55.137 1.363 RESID 60 (R): CB 32.400 32.400 31.623 0.777 RESID 60 (R): H 9.120 9.120 8.315 0.805 RESID 61 (K): N 126.200 126.200 124.708 1.492 RESID 61 (K): HA 5.520 5.520 5.027 0.493 RESID 61 (K): C 175.900 175.900 175.381 0.519 RESID 61 (K): CA 56.100 56.100 55.180 0.920 RESID 61 (K): CB 36.100 36.100 35.223 0.877 RESID 61 (K): H 8.500 8.500 8.525 -0.025 RESID 62 (W): N 121.900 121.900 125.330 -3.430 RESID 62 (W): HA 4.860 4.860 4.950 -0.090 RESID 62 (W): C 171.900 171.900 173.484 -1.584 RESID 62 (W): CA 57.700 57.700 56.333 1.367 RESID 62 (W): CB 31.300 31.300 30.819 0.481 RESID 62 (W): H 8.070 8.070 8.879 -0.809 RESID 63 (E): N 117.100 117.100 119.469 -2.369 RESID 63 (E): HA 5.610 5.610 4.054 1.556 RESID 63 (E): C 175.500 175.500 174.232 1.268 RESID 63 (E): CA 55.200 55.200 54.120 1.080 RESID 63 (E): CB 35.100 35.100 32.480 2.619 RESID 63 (E): H 8.450 8.450 7.903 0.547 RESID 64 (T): N 117.400 117.400 116.300 1.100 RESID 64 (T): HA 4.600 4.600 4.153 0.447 RESID 64 (T): C 171.800 171.800 172.902 -1.102 RESID 64 (T): CA 63.000 63.000 60.846 2.154 RESID 64 (T): CB 72.700 72.700 72.423 0.277 RESID 64 (T): H 8.980 8.980 8.090 0.890 RESID 65 (T): N 119.100 119.100 121.456 -2.356 RESID 65 (T): HA 5.260 5.260 4.517 0.743 RESID 65 (T): C 173.700 173.700 172.865 0.835 RESID 65 (T): CA 62.300 62.300 62.860 -0.560 RESID 65 (T): CB 71.100 71.100 69.506 1.594 RESID 65 (T): H 8.380 8.380 8.367 0.013 RESID 66 (F): N 123.400 123.400 126.327 -2.927 RESID 66 (F): HA 4.830 4.830 4.663 0.167 RESID 66 (F): C 174.200 174.200 173.870 0.330 RESID 66 (F): CA 58.100 58.100 56.804 1.296 RESID 66 (F): CB 45.600 45.600 42.690 2.910 RESID 66 (F): H 9.590 9.590 9.505 0.085 RESID 67 (K): N 119.700 119.700 122.190 -2.490 RESID 67 (K): HA 5.520 5.520 4.957 0.563 RESID 67 (K): C 176.500 176.500 175.786 0.714 RESID 67 (K): CA 55.500 55.500 54.441 1.059 RESID 67 (K): CB 37.300 37.300 36.062 1.238 RESID 67 (K): H 8.880 8.880 8.878 0.002 RESID 68 (K): N 129.100 129.100 125.876 3.224 RESID 68 (K): HA 4.880 4.880 4.302 0.578 RESID 68 (K): C 177.400 177.400 176.583 0.817 RESID 68 (K): CA 58.700 58.700 57.595 1.105 RESID 68 (K): CB 35.300 35.300 32.977 2.323 RESID 68 (K): H 8.850 8.850 8.402 0.448 RESID 69 (T): N 118.500 118.500 120.174 -1.674 RESID 69 (T): HA 4.710 4.710 4.760 -0.050 RESID 69 (T): C 174.600 174.600 174.221 0.379 RESID 69 (T): CA 61.900 61.900 59.740 2.160 RESID 69 (T): CB 70.800 70.800 70.393 0.407 RESID 69 (T): H 8.720 8.720 8.529 0.191 RESID 70 (S): N 111.800 111.800 117.549 -5.749 RESID 70 (S): HA 4.420 4.420 4.661 -0.241 RESID 70 (S): C 174.500 174.500 175.656 -1.156 RESID 70 (S): CA 59.300 59.300 58.523 0.777 RESID 70 (S): CB 64.400 64.400 63.215 1.185 RESID 70 (S): H 8.350 8.350 8.555 -0.205 RESID 71 (D): N 121.100 121.100 122.688 -1.588 RESID 71 (D): HA 4.380 4.380 4.251 0.129 RESID 71 (D): C 175.600 175.600 175.753 -0.153 RESID 71 (D): CA 56.100 56.100 56.733 -0.633 RESID 71 (D): CB 43.000 43.000 40.896 2.104 RESID 71 (D): H 7.960 7.960 7.831 0.129 RESID 72 (D): N 121.000 121.000 118.267 2.733 RESID 72 (D): HA 4.450 4.450 4.587 -0.137 RESID 72 (D): C 175.900 175.900 175.876 0.024 RESID 72 (D): CA 56.100 56.100 53.938 2.162 RESID 72 (D): CB 42.100 42.100 40.726 1.374 RESID 72 (D): H 8.500 8.500 7.819 0.681 RESID 73 (G): N 109.100 109.100 113.393 -4.293 RESID 73 (G): C 172.800 172.800 174.194 -1.394 RESID 73 (G): CA 45.500 45.500 45.436 0.064 RESID 73 (G): H 8.200 8.200 8.275 -0.075 RESID 74 (E): N 123.300 123.300 125.607 -2.307 RESID 74 (E): HA 4.770 4.770 4.490 0.280 RESID 74 (E): C 173.600 173.600 174.276 -0.676 RESID 74 (E): CA 55.400 55.400 55.765 -0.365 RESID 74 (E): CB 30.600 30.600 30.306 0.294 RESID 74 (E): H 8.780 8.780 8.271 0.509 RESID 75 (V): N 123.500 123.500 122.158 1.342 RESID 75 (V): HA 5.040 5.040 4.190 0.850 RESID 75 (V): C 174.100 174.100 173.671 0.429 RESID 75 (V): CA 62.500 62.500 60.921 1.579 RESID 75 (V): CB 34.000 34.000 35.733 -1.734 RESID 75 (V): H 7.870 7.870 7.561 0.309 RESID 76 (Y): N 125.000 125.000 121.892 3.108 RESID 76 (Y): HA 5.240 5.240 5.368 -0.128 RESID 76 (Y): C 174.300 174.300 175.314 -1.014 RESID 76 (Y): CA 57.800 57.800 56.105 1.696 RESID 76 (Y): CB 43.700 43.700 41.485 2.215 RESID 76 (Y): H 9.360 9.360 8.291 1.069 RESID 77 (Y): N 120.500 120.500 118.094 2.406 RESID 77 (Y): HA 5.880 5.880 5.623 0.257 RESID 77 (Y): C 174.600 174.600 173.568 1.032 RESID 77 (Y): CA 58.000 58.000 56.402 1.598 RESID 77 (Y): CB 44.600 44.600 41.868 2.732 RESID 77 (Y): H 9.480 9.480 9.327 0.153 RESID 78 (S): N 125.100 125.100 118.070 7.030 RESID 78 (S): HA 4.830 4.830 4.317 0.513 RESID 78 (S): C 174.300 174.300 174.861 -0.561 RESID 78 (S): CA 55.600 55.600 55.003 0.597 RESID 78 (S): CB 64.400 64.400 62.330 2.070 RESID 78 (S): H 8.570 8.570 8.254 0.316 RESID 79 (E): N 130.000 130.000 128.362 1.638 RESID 79 (E): HA 3.980 3.980 4.109 -0.129 RESID 79 (E): C 178.600 178.600 177.936 0.664 RESID 79 (E): CA 60.100 60.100 59.779 0.321 RESID 79 (E): CB 30.500 30.500 29.573 0.927 RESID 79 (E): H 8.670 8.670 8.479 0.191 RESID 80 (E): N 118.900 118.900 117.226 1.674 RESID 80 (E): HA 4.000 4.000 4.185 -0.185 RESID 80 (E): C 177.700 177.700 177.246 0.454 RESID 80 (E): CA 60.000 60.000 58.144 1.856 RESID 80 (E): CB 30.500 30.500 29.463 1.037 RESID 80 (E): H 8.560 8.560 8.478 0.082 RESID 81 (A): N 117.600 117.600 120.127 -2.527 RESID 81 (A): HA 4.390 4.390 4.520 -0.130 RESID 81 (A): C 176.000 176.000 176.595 -0.595 RESID 81 (A): CA 52.400 52.400 51.012 1.388 RESID 81 (A): CB 20.600 20.600 19.734 0.866 RESID 81 (A): H 7.410 7.410 7.283 0.127 RESID 82 (K): N 118.300 118.300 116.967 1.333 RESID 82 (K): HA 3.870 3.870 3.890 -0.020 RESID 82 (K): C 175.100 175.100 174.549 0.551 RESID 82 (K): CA 57.200 57.200 57.268 -0.068 RESID 82 (K): CB 30.300 30.300 29.642 0.658 RESID 82 (K): H 7.830 7.830 7.872 -0.042 RESID 83 (K): N 118.400 118.400 119.546 -1.146 RESID 83 (K): HA 5.440 5.440 5.244 0.196 RESID 83 (K): C 172.400 172.400 174.463 -2.063 RESID 83 (K): CA 55.500 55.500 55.246 0.254 RESID 83 (K): CB 40.100 40.100 37.491 2.609 RESID 83 (K): H 7.150 7.150 7.522 -0.372 RESID 84 (K): N 130.000 130.000 127.908 2.092 RESID 84 (K): HA 5.680 5.680 5.524 0.156 RESID 84 (K): C 174.900 174.900 174.270 0.630 RESID 84 (K): CA 55.700 55.700 54.920 0.780 RESID 84 (K): CB 38.000 38.000 36.894 1.106 RESID 84 (K): H 9.540 9.540 9.138 0.402 RESID 85 (V): N 121.100 121.100 123.373 -2.273 RESID 85 (V): HA 4.980 4.980 5.340 -0.360 RESID 85 (V): C 173.000 173.000 174.086 -1.086 RESID 85 (V): CA 61.400 61.400 59.428 1.972 RESID 85 (V): CB 36.700 36.700 34.834 1.866 RESID 85 (V): H 9.510 9.510 8.675 0.835 RESID 86 (E): N 123.700 123.700 126.245 -2.545 RESID 86 (E): HA 5.320 5.320 4.831 0.489 RESID 86 (E): C 175.800 175.800 175.049 0.751 RESID 86 (E): CA 54.700 54.700 53.864 0.836 RESID 86 (E): CB 34.200 34.200 32.807 1.393 RESID 86 (E): H 8.830 8.830 8.303 0.527 RESID 87 (V): N 125.400 125.400 124.893 0.507 RESID 87 (V): HA 4.170 4.170 4.083 0.087 RESID 87 (V): C 176.000 176.000 174.716 1.284 RESID 87 (V): CA 63.500 63.500 63.940 -0.440 RESID 87 (V): CB 32.000 32.000 31.356 0.644 RESID 87 (V): H 8.760 8.760 9.135 -0.375 RESID 88 (L): N 128.000 128.000 129.473 -1.473 RESID 88 (L): HA 4.390 4.390 4.507 -0.117 RESID 88 (L): C 177.200 177.200 176.578 0.622 RESID 88 (L): CA 57.000 57.000 54.580 2.420 RESID 88 (L): CB 44.200 44.200 42.852 1.348 RESID 88 (L): H 8.990 8.990 8.469 0.521 RESID 89 (D): N 113.900 113.900 116.496 -2.596 RESID 89 (D): HA 4.780 4.780 4.761 0.019 RESID 89 (D): C 173.900 173.900 173.917 -0.017 RESID 89 (D): CA 55.900 55.900 54.810 1.090 RESID 89 (D): CB 46.600 46.600 43.906 2.695 RESID 89 (D): H 7.140 7.140 7.735 -0.595 RESID 90 (T): N 119.500 119.500 118.802 0.698 RESID 90 (T): HA 3.800 3.800 4.633 -0.833 RESID 90 (T): C 169.800 169.800 173.084 -3.284 RESID 90 (T): CA 61.500 61.500 61.676 -0.176 RESID 90 (T): CB 69.200 69.200 70.316 -1.116 RESID 90 (T): H 8.070 8.070 8.293 -0.223 RESID 91 (D): N 122.400 122.400 128.202 -5.802 RESID 91 (D): HA 4.850 4.850 4.560 0.290 RESID 91 (D): C 176.800 176.800 176.191 0.609 RESID 91 (D): CA 53.900 53.900 54.147 -0.247 RESID 91 (D): CB 41.900 41.900 41.128 0.772 RESID 91 (D): H 6.790 6.790 8.670 -1.880 RESID 92 (Y): N 115.100 115.100 115.414 -0.314 RESID 92 (Y): HA 3.510 3.510 3.987 -0.477 RESID 92 (Y): C 173.900 173.900 174.617 -0.717 RESID 92 (Y): CA 62.300 62.300 59.445 2.855 RESID 92 (Y): CB 36.600 36.600 36.549 0.051 RESID 92 (Y): H 9.420 9.420 8.585 0.835 RESID 93 (K): N 112.300 112.300 115.917 -3.617 RESID 93 (K): HA 4.670 4.670 4.281 0.389 RESID 93 (K): C 175.600 175.600 175.518 0.082 RESID 93 (K): CA 59.500 59.500 56.750 2.750 RESID 93 (K): CB 37.800 37.800 33.796 4.004 RESID 93 (K): H 8.080 8.080 8.398 -0.318 RESID 94 (S): N 120.300 120.300 112.670 7.630 RESID 94 (S): HA 4.820 4.820 4.511 0.309 RESID 94 (S): CA 61.200 61.200 59.062 2.138 RESID 94 (S): CB 68.800 68.800 65.916 2.884 RESID 94 (S): H 11.420 11.420 7.815 3.605 RESID 95 (Y): N 122.700 122.700 114.952 7.748 RESID 95 (Y): HA 6.150 6.150 5.169 0.981 RESID 95 (Y): C 173.500 173.500 173.530 -0.030 RESID 95 (Y): CA 58.600 58.600 56.049 2.551 RESID 95 (Y): CB 42.600 42.600 41.059 1.541 RESID 95 (Y): H 8.490 8.490 7.067 1.423 RESID 96 (A): N 120.900 120.900 120.935 -0.035 RESID 96 (A): HA 4.550 4.550 4.903 -0.353 RESID 96 (A): C 174.700 174.700 174.822 -0.122 RESID 96 (A): CA 53.500 53.500 51.853 1.647 RESID 96 (A): CB 23.700 23.700 22.760 0.940 RESID 96 (A): H 9.010 9.010 8.600 0.410 RESID 97 (V): N 121.700 121.700 122.864 -1.164 RESID 97 (V): HA 5.020 5.020 5.179 -0.159 RESID 97 (V): C 174.300 174.300 174.610 -0.310 RESID 97 (V): CA 63.200 63.200 61.180 2.020 RESID 97 (V): CB 33.600 33.600 33.068 0.532 RESID 97 (V): H 9.310 9.310 8.899 0.411 RESID 98 (I): N 129.600 129.600 124.009 5.591 RESID 98 (I): HA 5.050 5.050 4.620 0.430 RESID 98 (I): C 174.000 174.000 174.197 -0.197 RESID 98 (I): CA 59.200 59.200 59.753 -0.553 RESID 98 (I): CB 42.700 42.700 42.531 0.169 RESID 98 (I): H 9.550 9.550 8.402 1.148 RESID 99 (Y): N 128.100 128.100 126.544 1.556 RESID 99 (Y): HA 5.260 5.260 4.816 0.444 RESID 99 (Y): C 173.700 173.700 174.163 -0.463 RESID 99 (Y): CA 57.700 57.700 57.250 0.450 RESID 99 (Y): CB 42.200 42.200 39.646 2.554 RESID 99 (Y): H 9.550 9.550 8.119 1.431 RESID 100 (A): N 134.400 134.400 131.051 3.349 RESID 100 (A): HA 5.720 5.720 5.634 0.086 RESID 100 (A): C 175.500 175.500 175.814 -0.314 RESID 100 (A): CA 51.400 51.400 49.842 1.558 RESID 100 (A): CB 24.900 24.900 21.974 2.926 RESID 100 (A): H 9.610 9.610 8.537 1.073 RESID 101 (T): N 116.200 116.200 117.063 -0.863 RESID 101 (T): HA 5.450 5.450 4.872 0.578 RESID 101 (T): C 173.600 173.600 172.836 0.764 RESID 101 (T): CA 62.000 62.000 61.350 0.650 RESID 101 (T): CB 73.100 73.100 71.344 1.756 RESID 101 (T): H 9.430 9.430 8.780 0.650 RESID 102 (R): N 125.700 125.700 129.283 -3.583 RESID 102 (R): HA 5.210 5.210 5.241 -0.031 RESID 102 (R): C 173.900 173.900 173.984 -0.084 RESID 102 (R): CA 55.500 55.500 54.738 0.762 RESID 102 (R): CB 36.100 36.100 33.311 2.789 RESID 102 (R): H 8.970 8.970 8.255 0.715 RESID 103 (V): N 122.100 122.100 125.919 -3.819 RESID 103 (V): HA 4.770 4.770 4.543 0.227 RESID 103 (V): C 175.700 175.700 174.293 1.407 RESID 103 (V): CA 62.400 62.400 60.528 1.872 RESID 103 (V): CB 33.400 33.400 34.189 -0.789 RESID 103 (V): H 7.870 7.870 8.163 -0.293 RESID 104 (K): N 130.100 130.100 128.737 1.363 RESID 104 (K): HA 4.460 4.460 4.554 -0.094 RESID 104 (K): C 175.400 175.400 175.409 -0.009 RESID 104 (K): CA 56.000 56.000 54.398 1.602 RESID 104 (K): CB 36.400 36.400 35.031 1.369 RESID 104 (K): H 8.980 8.980 8.689 0.291 RESID 106 (G): N 136.200 136.200 114.489 21.711 RESID 106 (G): CA 46.400 46.400 44.921 1.479 RESID 106 (G): H 8.330 8.330 8.670 -0.340 RESID 107 (R): N 121.300 121.300 120.991 0.309 RESID 107 (R): HA 4.670 4.670 4.741 -0.071 RESID 107 (R): C 174.500 174.500 174.278 0.222 RESID 107 (R): CA 55.400 55.400 55.100 0.300 RESID 107 (R): CB 33.200 33.200 33.204 -0.004 RESID 107 (R): H 7.880 7.880 8.049 -0.169 RESID 108 (T): N 118.800 118.800 118.722 0.078 RESID 108 (T): HA 4.490 4.490 4.515 -0.025 RESID 108 (T): C 173.400 173.400 173.222 0.178 RESID 108 (T): CA 64.100 64.100 61.495 2.605 RESID 108 (T): CB 69.800 69.800 70.772 -0.972 RESID 108 (T): H 8.650 8.650 8.348 0.302 RESID 109 (L): N 128.900 128.900 124.403 4.497 RESID 109 (L): HA 4.730 4.730 4.600 0.130 RESID 109 (L): C 175.700 175.700 174.236 1.464 RESID 109 (L): CA 54.300 54.300 53.803 0.497 RESID 109 (L): CB 46.500 46.500 46.073 0.427 RESID 109 (L): H 9.220 9.220 8.376 0.844 RESID 110 (H): N 116.200 116.200 119.428 -3.228 RESID 110 (H): HA 6.040 6.040 5.272 0.768 RESID 110 (H): C 175.300 175.300 173.396 1.904 RESID 110 (H): CA 55.300 55.300 54.006 1.294 RESID 110 (H): CB 34.500 34.500 32.547 1.954 RESID 110 (H): H 8.490 8.490 7.713 0.777 RESID 111 (M): N 123.400 123.400 115.177 8.223 RESID 111 (M): HA 4.550 4.550 4.767 -0.217 RESID 111 (M): C 174.000 174.000 173.483 0.517 RESID 111 (M): CA 56.600 56.600 54.873 1.727 RESID 111 (M): CB 37.800 37.800 36.716 1.084 RESID 111 (M): H 9.090 9.090 8.835 0.255 RESID 112 (M): N 122.900 122.900 118.625 4.275 RESID 112 (M): HA 5.670 5.670 4.954 0.716 RESID 112 (M): C 175.400 175.400 175.767 -0.367 RESID 112 (M): CA 55.100 55.100 53.907 1.193 RESID 112 (M): CB 37.200 37.200 34.146 3.054 RESID 112 (M): H 9.120 9.120 8.715 0.405 RESID 113 (R): N 119.500 119.500 124.449 -4.949 RESID 113 (R): HA 5.050 5.050 4.814 0.236 RESID 113 (R): C 173.800 173.800 173.389 0.411 RESID 113 (R): CA 56.000 56.000 54.868 1.132 RESID 113 (R): CB 38.600 38.600 34.222 4.378 RESID 113 (R): H 9.390 9.390 8.651 0.739 RESID 114 (L): N 124.400 124.400 128.794 -4.394 RESID 114 (L): HA 5.030 5.030 5.580 -0.550 RESID 114 (L): C 174.200 174.200 174.376 -0.176 RESID 114 (L): CA 54.100 54.100 53.218 0.882 RESID 114 (L): CB 43.900 43.900 45.482 -1.582 RESID 114 (L): H 8.020 8.020 9.217 -1.197 RESID 115 (Y): N 126.000 126.000 127.437 -1.437 RESID 115 (Y): HA 5.800 5.800 5.680 0.120 RESID 115 (Y): C 176.500 176.500 173.516 2.984 RESID 115 (Y): CA 58.000 58.000 54.888 3.112 RESID 115 (Y): CB 42.900 42.900 42.389 0.512 RESID 115 (Y): H 9.540 9.540 8.785 0.755 RESID 116 (S): N 113.200 113.200 115.594 -2.394 RESID 116 (S): HA 5.840 5.840 4.580 1.260 RESID 116 (S): C 175.400 175.400 173.962 1.438 RESID 116 (S): CA 56.600 56.600 54.874 1.726 RESID 116 (S): CB 67.700 67.700 65.353 2.347 RESID 116 (S): H 9.930 9.930 8.863 1.067 RESID 117 (R): N 130.500 130.500 125.563 4.937 RESID 117 (R): HA 3.680 3.680 4.128 -0.448 RESID 117 (R): C 175.400 175.400 175.995 -0.595 RESID 117 (R): CA 58.300 58.300 56.356 1.944 RESID 117 (R): CB 32.500 32.500 30.587 1.913 RESID 117 (R): H 8.350 8.350 8.049 0.301 RESID 118 (S): N 111.300 111.300 112.761 -1.461 RESID 118 (S): HA 4.990 4.990 5.012 -0.022 RESID 118 (S): C 173.400 173.400 172.592 0.808 RESID 118 (S): CA 54.800 54.800 54.356 0.444 RESID 118 (S): CB 65.800 65.800 64.791 1.009 RESID 118 (S): H 7.980 7.980 7.355 0.625 RESID 119 (P): HA 3.970 3.970 3.361 0.609 RESID 119 (P): C 175.500 175.500 176.574 -1.074 RESID 119 (P): CA 65.100 65.100 64.098 1.002 RESID 119 (P): CB 32.200 32.200 31.497 0.703 RESID 120 (E): N 117.500 117.500 117.360 0.140 RESID 120 (E): HA 4.260 4.260 4.257 0.003 RESID 120 (E): C 174.500 174.500 174.827 -0.327 RESID 120 (E): CA 55.800 55.800 55.916 -0.116 RESID 120 (E): CB 29.700 29.700 30.788 -1.088 RESID 120 (E): H 7.410 7.410 7.405 0.005 RESID 121 (V): N 124.900 124.900 120.948 3.952 RESID 121 (V): HA 4.140 4.140 4.170 -0.030 RESID 121 (V): C 174.400 174.400 175.860 -1.460 RESID 121 (V): CA 61.700 61.700 61.406 0.294 RESID 121 (V): CB 34.100 34.100 32.148 1.952 RESID 121 (V): H 7.900 7.900 8.239 -0.339 RESID 122 (S): N 124.500 124.500 124.534 -0.034 RESID 122 (S): HA 4.750 4.750 4.785 -0.035 RESID 122 (S): CA 57.300 57.300 56.661 0.639 RESID 122 (S): CB 64.500 64.500 64.188 0.312 RESID 122 (S): H 8.680 8.680 8.512 0.168 RESID 123 (P): C 175.600 175.600 177.575 -1.975 RESID 123 (P): CA 65.900 65.900 64.958 0.942 RESID 124 (A): N 120.100 120.100 122.077 -1.977 RESID 124 (A): HA 4.070 4.070 4.080 -0.010 RESID 124 (A): C 179.900 179.900 179.406 0.494 RESID 124 (A): CA 55.800 55.800 54.525 1.275 RESID 124 (A): CB 19.100 19.100 17.811 1.289 RESID 124 (A): H 8.030 8.030 8.255 -0.225 RESID 125 (A): N 121.100 121.100 120.560 0.540 RESID 125 (A): HA 3.430 3.430 3.076 0.354 RESID 125 (A): C 179.200 179.200 179.523 -0.323 RESID 125 (A): CA 55.600 55.600 54.493 1.107 RESID 125 (A): CB 19.200 19.200 18.080 1.120 RESID 125 (A): H 7.510 7.510 7.995 -0.485 RESID 126 (T): N 113.200 113.200 114.345 -1.145 RESID 126 (T): HA 4.150 4.150 3.987 0.163 RESID 126 (T): C 176.100 176.100 176.324 -0.224 RESID 126 (T): CA 68.900 68.900 66.314 2.586 RESID 126 (T): CB 67.700 67.700 68.465 -0.765 RESID 126 (T): H 7.820 7.820 7.470 0.350 RESID 127 (A): N 123.100 123.100 124.484 -1.384 RESID 127 (A): HA 4.080 4.080 4.058 0.022 RESID 127 (A): C 181.100 181.100 178.780 2.320 RESID 127 (A): CA 56.200 56.200 54.947 1.253 RESID 127 (A): CB 18.700 18.700 18.432 0.268 RESID 127 (A): H 7.900 7.900 7.666 0.234 RESID 128 (I): N 120.900 120.900 119.948 0.952 RESID 128 (I): HA 3.740 3.740 3.747 -0.007 RESID 128 (I): C 177.300 177.300 176.999 0.301 RESID 128 (I): CA 65.600 65.600 63.491 2.109 RESID 128 (I): CB 39.400 39.400 36.914 2.486 RESID 128 (I): H 7.640 7.640 8.327 -0.687 RESID 129 (F): N 120.300 120.300 119.142 1.158 RESID 129 (F): HA 4.010 4.010 4.010 0.000 RESID 129 (F): C 176.100 176.100 177.283 -1.183 RESID 129 (F): CA 63.300 63.300 61.953 1.347 RESID 129 (F): CB 40.900 40.900 39.013 1.887 RESID 129 (F): H 8.250 8.250 7.721 0.529 RESID 130 (R): N 116.300 116.300 119.171 -2.871 RESID 130 (R): HA 3.560 3.560 3.860 -0.300 RESID 130 (R): C 179.400 179.400 177.908 1.492 RESID 130 (R): CA 61.100 61.100 59.161 1.939 RESID 130 (R): CB 30.600 30.600 30.060 0.540 RESID 130 (R): H 8.650 8.650 8.011 0.639 RESID 131 (K): N 122.200 122.200 120.144 2.056 RESID 131 (K): HA 4.030 4.030 3.956 0.074 RESID 131 (K): C 179.300 179.300 179.082 0.218 RESID 131 (K): CA 60.500 60.500 59.792 0.708 RESID 131 (K): CB 33.200 33.200 32.305 0.895 RESID 131 (K): H 8.020 8.020 7.671 0.349 RESID 132 (L): N 120.300 120.300 115.293 5.007 RESID 132 (L): HA 3.930 3.930 4.078 -0.148 RESID 132 (L): C 179.600 179.600 178.695 0.905 RESID 132 (L): CA 58.600 58.600 57.678 0.922 RESID 132 (L): CB 42.500 42.500 41.127 1.373 RESID 132 (L): H 8.450 8.450 7.362 1.088 RESID 133 (A): N 122.400 122.400 121.600 0.800 RESID 133 (A): HA 3.970 3.970 3.638 0.332 RESID 133 (A): C 180.400 180.400 179.573 0.827 RESID 133 (A): CA 56.000 56.000 54.592 1.408 RESID 133 (A): CB 16.900 16.900 16.758 0.142 RESID 133 (A): H 8.750 8.750 7.221 1.529 RESID 134 (G): N 107.400 107.400 106.304 1.096 RESID 134 (G): C 178.200 178.200 176.647 1.553 RESID 134 (G): CA 48.100 48.100 46.836 1.264 RESID 134 (G): H 8.130 8.130 8.162 -0.032 RESID 135 (E): N 121.900 121.900 121.039 0.861 RESID 135 (E): HA 4.050 4.050 4.156 -0.106 RESID 135 (E): C 177.400 177.400 177.421 -0.021 RESID 135 (E): CA 59.300 59.300 57.680 1.620 RESID 135 (E): CB 30.400 30.400 29.793 0.607 RESID 135 (E): H 7.730 7.730 7.530 0.200 RESID 136 (R): N 118.000 118.000 117.665 0.335 RESID 136 (R): HA 4.150 4.150 4.415 -0.265 RESID 136 (R): C 173.500 173.500 175.249 -1.749 RESID 136 (R): CA 55.800 55.800 55.502 0.298 RESID 136 (R): CB 28.900 28.900 30.431 -1.531 RESID 136 (R): H 7.130 7.130 7.519 -0.389 RESID 137 (N): N 109.600 109.600 116.001 -6.401 RESID 137 (N): HA 4.150 4.150 4.400 -0.250 RESID 137 (N): C 174.200 174.200 174.924 -0.724 RESID 137 (N): CA 56.000 56.000 54.360 1.640 RESID 137 (N): CB 37.200 37.200 36.806 0.394 RESID 137 (N): H 7.560 7.560 7.944 -0.384 RESID 138 (Y): N 118.600 118.600 116.441 2.159 RESID 138 (Y): HA 5.290 5.290 4.737 0.553 RESID 138 (Y): C 175.900 175.900 175.253 0.647 RESID 138 (Y): CA 57.700 57.700 56.403 1.297 RESID 138 (Y): CB 37.600 37.600 39.616 -2.016 RESID 138 (Y): H 8.020 8.020 8.070 -0.050 RESID 139 (T): N 115.000 115.000 111.205 3.795 RESID 139 (T): HA 4.420 4.420 4.132 0.288 RESID 139 (T): C 175.500 175.500 175.447 0.053 RESID 139 (T): CA 61.400 61.400 58.430 2.970 RESID 139 (T): CB 71.400 71.400 71.698 -0.298 RESID 139 (T): H 7.740 7.740 7.753 -0.013 RESID 140 (D): N 117.900 117.900 124.508 -6.608 RESID 140 (D): HA 4.260 4.260 4.195 0.065 RESID 140 (D): C 178.400 178.400 178.166 0.234 RESID 140 (D): CA 59.000 59.000 57.471 1.529 RESID 140 (D): CB 41.800 41.800 39.920 1.880 RESID 140 (D): H 8.630 8.630 8.704 -0.074 RESID 141 (E): N 116.800 116.800 119.639 -2.839 RESID 141 (E): HA 4.270 4.270 4.074 0.196 RESID 141 (E): C 176.200 176.200 177.578 -1.378 RESID 141 (E): CA 59.100 59.100 58.213 0.887 RESID 141 (E): CB 30.100 30.100 29.309 0.791 RESID 141 (E): H 8.500 8.500 8.108 0.392 RESID 142 (M): N 117.400 117.400 114.764 2.636 RESID 142 (M): HA 4.490 4.490 4.394 0.096 RESID 142 (M): C 172.900 172.900 176.115 -3.215 RESID 142 (M): CA 57.100 57.100 57.436 -0.336 RESID 142 (M): CB 33.400 33.400 33.913 -0.513 RESID 142 (M): H 7.960 7.960 7.878 0.082 RESID 143 (V): N 116.800 116.800 117.837 -1.037 RESID 143 (V): HA 4.790 4.790 4.417 0.373 RESID 143 (V): C 175.600 175.600 173.898 1.702 RESID 143 (V): CA 62.200 62.200 59.782 2.418 RESID 143 (V): CB 34.500 34.500 34.166 0.334 RESID 143 (V): H 7.120 7.120 7.904 -0.784 RESID 144 (A): N 131.000 131.000 132.620 -1.620 RESID 144 (A): HA 4.810 4.810 4.807 0.003 RESID 144 (A): C 175.800 175.800 175.738 0.062 RESID 144 (A): CA 51.500 51.500 50.701 0.799 RESID 144 (A): CB 22.600 22.600 20.911 1.689 RESID 144 (A): H 9.600 9.600 8.299 1.301 RESID 145 (M): N 122.400 122.400 125.211 -2.811 RESID 145 (M): HA 4.890 4.890 4.419 0.471 RESID 145 (M): C 176.900 176.900 174.753 2.147 RESID 145 (M): CA 54.000 54.000 55.914 -1.915 RESID 145 (M): CB 30.100 30.100 33.977 -3.877 RESID 145 (M): H 8.630 8.630 8.590 0.040 RESID 146 (L): N 125.400 125.400 126.538 -1.138 RESID 146 (L): HA 4.540 4.540 4.895 -0.355 RESID 146 (L): C 174.500 174.500 174.569 -0.069 RESID 146 (L): CA 53.900 53.900 51.261 2.639 RESID 146 (L): CB 42.800 42.800 45.104 -2.304 RESID 146 (L): H 7.880 7.880 8.384 -0.504 RESID 147 (P): HA 4.580 4.580 4.695 -0.115 RESID 147 (P): C 176.200 176.200 177.095 -0.895 RESID 147 (P): CA 63.300 63.300 61.999 1.301 RESID 147 (P): CB 33.600 33.600 32.934 0.666 RESID 148 (R): N 120.700 120.700 117.345 3.355 RESID 148 (R): HA 4.270 4.270 4.002 0.268 RESID 148 (R): C 175.500 175.500 176.460 -0.960 RESID 148 (R): CA 58.300 58.300 57.342 0.958 RESID 148 (R): CB 32.400 32.400 30.109 2.291 RESID 148 (R): H 8.540 8.540 8.403 0.137 RESID 149 (Q): N 115.000 115.000 121.457 -6.457 RESID 149 (Q): HA 4.720 4.720 4.204 0.516 RESID 149 (Q): C 174.300 174.300 174.762 -0.462 RESID 149 (Q): CA 55.900 55.900 56.948 -1.048 RESID 149 (Q): CB 29.700 29.700 28.779 0.921 RESID 149 (Q): H 7.770 7.770 8.105 -0.335 RESID 150 (E): N 117.800 117.800 122.436 -4.636 RESID 150 (E): HA 4.470 4.470 4.732 -0.262 RESID 150 (E): C 175.800 175.800 175.222 0.578 RESID 150 (E): CA 56.300 56.300 55.087 1.213 RESID 150 (E): CB 32.400 32.400 32.090 0.310 RESID 150 (E): H 8.570 8.570 8.427 0.143 RESID 151 (E): N 119.200 119.200 122.577 -3.377 RESID 151 (E): HA 4.260 4.260 4.462 -0.202 RESID 151 (E): C 176.000 176.000 175.569 0.431 RESID 151 (E): CA 59.500 59.500 56.763 2.737 RESID 151 (E): CB 32.200 32.200 31.234 0.966 RESID 151 (E): H 8.000 8.000 8.743 -0.743 RESID 152 (C): N 122.100 122.100 118.060 4.040 RESID 152 (C): HA 5.140 5.140 4.871 0.269 RESID 152 (C): C 172.800 172.800 173.050 -0.250 RESID 152 (C): CA 54.000 54.000 58.017 -4.017 RESID 152 (C): CB 34.900 34.900 29.682 5.218 RESID 152 (C): H 9.620 9.620 8.155 1.465 RESID 153 (T): N 118.000 118.000 116.232 1.768 RESID 153 (T): HA 4.860 4.860 4.601 0.259 RESID 153 (T): C 173.000 173.000 173.322 -0.322 RESID 153 (T): CA 59.800 59.800 60.611 -0.811 RESID 153 (T): CB 72.500 72.500 71.155 1.345 RESID 153 (T): H 8.490 8.490 8.034 0.456 RESID 154 (V): N 114.900 114.900 117.626 -2.726 RESID 154 (V): HA 4.120 4.120 4.188 -0.068 RESID 154 (V): C 175.500 175.500 175.431 0.069 RESID 154 (V): CA 62.000 62.000 62.523 -0.523 RESID 154 (V): CB 33.100 33.100 32.519 0.581 RESID 154 (V): H 6.920 6.920 8.115 -1.195 RESID 155 (D): N 124.100 124.100 122.024 2.076 RESID 155 (D): HA 4.490 4.490 4.597 -0.107 RESID 155 (D): C 175.800 175.800 177.020 -1.220 RESID 155 (D): CA 55.700 55.700 53.802 1.898 RESID 155 (D): CB 42.300 42.300 42.142 0.158 RESID 155 (D): H 8.390 8.390 8.193 0.197 RESID 156 (E): N 121.000 121.000 119.200 1.800 RESID 156 (E): HA 4.170 4.170 4.192 -0.022 RESID 156 (E): C 175.400 175.400 176.755 -1.355 RESID 156 (E): CA 57.500 57.500 57.966 -0.466 RESID 156 (E): CB 31.400 31.400 30.006 1.394 RESID 156 (E): H 8.450 8.450 8.594 -0.144 N HA C CA CB H RESID 5 (D): -2.508 -0.065 -1.086 0.033 1.282 -0.385 RESID 6 (R): 0.404 ----- -0.177 -0.014 0.794 -0.171 RESID 7 (S): -1.372 ----- ----- 0.425 1.200 -0.319 RESID 8 (E): 0.158 0.260 -1.668 -0.023 1.294 0.471 RESID 9 (I): -5.979 0.577 -0.290 1.498 2.273 0.283 RESID 10 (A): -1.386 -0.449 0.377 0.262 1.094 -0.743 RESID 11 (G): -2.554 ----- 0.215 0.357 ----- 0.444 RESID 12 (K): 0.959 0.049 1.054 1.927 0.319 1.082 RESID 13 (W): -0.971 -0.486 -1.265 1.939 4.170 -0.254 RESID 14 (Y): -5.077 0.286 0.503 0.646 1.072 0.468 RESID 15 (V): -1.617 -0.252 -0.319 -0.151 -0.013 -0.135 RESID 16 (V): -4.494 0.075 2.233 1.046 0.390 -0.454 RESID 17 (A): 1.872 0.289 0.000 0.716 2.737 0.085 RESID 18 (L): -4.261 0.228 2.238 0.064 3.427 0.543 RESID 19 (A): -3.719 -0.166 -1.745 2.576 0.440 -0.733 RESID 20 (S): 0.630 -0.869 -2.441 -0.362 -0.881 -1.041 RESID 21 (N): 0.180 0.219 1.481 -0.958 0.264 -0.623 RESID 22 (T): -4.526 0.331 0.095 2.361 2.671 0.473 RESID 23 (E): -7.240 0.920 1.228 2.071 0.886 0.449 RESID 24 (F): 0.757 -0.207 -2.158 2.901 2.905 2.006 RESID 25 (F): -0.924 -0.508 -1.215 2.290 1.248 -0.409 RESID 26 (L): -2.642 -0.424 0.462 0.192 0.831 0.728 RESID 27 (R): -2.427 0.155 0.326 -0.483 1.950 -0.492 RESID 28 (E): -1.662 0.106 -0.615 -1.826 0.750 -0.170 RESID 29 (K): -0.563 -0.025 -0.250 1.476 -0.761 -0.780 RESID 30 (D): 1.735 -0.119 -0.280 1.270 -0.453 0.410 RESID 31 (K): 0.782 0.059 0.016 0.303 1.324 -0.051 RESID 32 (M): 3.173 -0.090 0.778 2.353 -1.013 -0.199 RESID 33 (K): 2.579 0.051 -3.488 1.518 4.157 0.562 RESID 34 (M): -0.049 -0.253 -1.124 2.483 2.516 0.447 RESID 35 (A): 0.569 -0.018 -0.260 0.370 1.281 -1.197 RESID 36 (M): 2.114 0.026 -1.891 3.486 3.439 0.024 RESID 37 (A): 0.603 0.469 0.770 -0.613 1.593 -0.275 RESID 38 (R): 1.806 0.362 1.295 0.152 1.304 1.253 RESID 39 (I): 2.780 -0.028 0.787 1.359 0.903 0.524 RESID 40 (S): 1.040 -0.008 ----- 1.034 0.132 0.879 RESID 41 (F): 0.306 -0.070 -0.101 2.492 2.666 0.078 RESID 42 (L): 1.094 0.533 -1.128 -0.807 1.432 0.488 RESID 43 (G): 6.075 ----- -0.314 0.886 ----- 0.384 RESID 44 (E): -0.454 -0.093 0.852 0.567 1.135 -0.027 RESID 45 (D): 0.728 -0.022 -1.442 0.928 1.433 0.224 RESID 46 (E): -2.671 0.855 0.465 0.332 2.172 -0.996 RESID 47 (L): -0.767 -0.221 -1.038 2.359 0.331 -0.311 RESID 48 (K): 0.552 0.307 -0.220 0.527 1.448 0.533 RESID 49 (V): 0.374 -0.187 -0.125 1.626 -0.029 0.183 RESID 50 (S): 1.457 0.673 ----- 1.318 -0.015 0.135 RESID 51 (Y): -1.154 -0.182 2.732 2.433 1.196 1.226 RESID 52 (A): -1.244 -0.073 -0.466 2.151 0.374 -0.825 RESID 53 (V): -0.645 0.080 0.390 1.034 1.857 0.925 RESID 54 (P): ----- 0.106 ----- 2.070 0.988 ----- RESID 55 (K): -3.972 0.172 ----- 1.786 -0.292 -0.237 RESID 56 (P): ----- -0.219 0.361 1.254 0.646 ----- RESID 57 (N): -2.039 0.015 -0.237 1.410 1.002 0.195 RESID 58 (G): 0.333 ----- -1.007 2.628 ----- -0.128 RESID 60 (R): 3.302 -0.089 -0.646 1.363 0.777 0.805 RESID 61 (K): 1.492 0.493 0.519 0.920 0.877 -0.025 RESID 62 (W): -3.430 -0.090 -1.584 1.367 0.481 -0.809 RESID 63 (E): -2.369 1.556 1.268 1.080 2.619 0.547 RESID 64 (T): 1.100 0.447 -1.102 2.154 0.277 0.890 RESID 65 (T): -2.356 0.743 0.835 -0.560 1.594 0.013 RESID 66 (F): -2.927 0.167 0.330 1.296 2.910 0.085 RESID 67 (K): -2.490 0.563 0.714 1.059 1.238 0.002 RESID 68 (K): 3.224 0.578 0.817 1.105 2.323 0.448 RESID 69 (T): -1.674 -0.050 0.379 2.160 0.407 0.191 RESID 70 (S): -5.749 -0.241 -1.156 0.777 1.185 -0.205 RESID 71 (D): -1.588 0.129 -0.153 -0.633 2.104 0.129 RESID 72 (D): 2.733 -0.137 0.024 2.162 1.374 0.681 RESID 73 (G): -4.293 ----- -1.394 0.064 ----- -0.075 RESID 74 (E): -2.307 0.280 -0.676 -0.365 0.294 0.509 RESID 75 (V): 1.342 0.850 0.429 1.579 -1.734 0.309 RESID 76 (Y): 3.108 -0.128 -1.014 1.696 2.215 1.069 RESID 77 (Y): 2.406 0.257 1.032 1.598 2.732 0.153 RESID 78 (S): 7.030 0.513 -0.561 0.597 2.070 0.316 RESID 79 (E): 1.638 -0.129 0.664 0.321 0.927 0.191 RESID 80 (E): 1.674 -0.185 0.454 1.856 1.037 0.082 RESID 81 (A): -2.527 -0.130 -0.595 1.388 0.866 0.127 RESID 82 (K): 1.333 -0.020 0.551 -0.068 0.658 -0.042 RESID 83 (K): -1.146 0.196 -2.063 0.254 2.609 -0.372 RESID 84 (K): 2.092 0.156 0.630 0.780 1.106 0.402 RESID 85 (V): -2.273 -0.360 -1.086 1.972 1.866 0.835 RESID 86 (E): -2.545 0.489 0.751 0.836 1.393 0.527 RESID 87 (V): 0.507 0.087 1.284 -0.440 0.644 -0.375 RESID 88 (L): -1.473 -0.117 0.622 2.420 1.348 0.521 RESID 89 (D): -2.596 0.019 -0.017 1.090 2.695 -0.595 RESID 90 (T): 0.698 -0.833 -3.284 -0.176 -1.116 -0.223 RESID 91 (D): -5.802 0.290 0.609 -0.247 0.772 -1.880 RESID 92 (Y): -0.314 -0.477 -0.717 2.855 0.051 0.835 RESID 93 (K): -3.617 0.389 0.082 2.750 4.004 -0.318 RESID 94 (S): 7.630 0.309 ----- 2.138 2.884 3.605 RESID 95 (Y): 7.748 0.981 -0.030 2.551 1.541 1.423 RESID 96 (A): -0.035 -0.353 -0.122 1.647 0.940 0.410 RESID 97 (V): -1.164 -0.159 -0.310 2.020 0.532 0.411 RESID 98 (I): 5.591 0.430 -0.197 -0.553 0.169 1.148 RESID 99 (Y): 1.556 0.444 -0.463 0.450 2.554 1.431 RESID 100 (A): 3.349 0.086 -0.314 1.558 2.926 1.073 RESID 101 (T): -0.863 0.578 0.764 0.650 1.756 0.650 RESID 102 (R): -3.583 -0.031 -0.084 0.762 2.789 0.715 RESID 103 (V): -3.819 0.227 1.407 1.872 -0.789 -0.293 RESID 104 (K): 1.363 -0.094 -0.009 1.602 1.369 0.291 RESID 106 (G): 21.711 ----- ----- 1.479 ----- -0.340 RESID 107 (R): 0.309 -0.071 0.222 0.300 -0.004 -0.169 RESID 108 (T): 0.078 -0.025 0.178 2.605 -0.972 0.302 RESID 109 (L): 4.497 0.130 1.464 0.497 0.427 0.844 RESID 110 (H): -3.228 0.768 1.904 1.294 1.954 0.777 RESID 111 (M): 8.223 -0.217 0.517 1.727 1.084 0.255 RESID 112 (M): 4.275 0.716 -0.367 1.193 3.054 0.405 RESID 113 (R): -4.949 0.236 0.411 1.132 4.378 0.739 RESID 114 (L): -4.394 -0.550 -0.176 0.882 -1.582 -1.197 RESID 115 (Y): -1.437 0.120 2.984 3.112 0.512 0.755 RESID 116 (S): -2.394 1.260 1.438 1.726 2.347 1.067 RESID 117 (R): 4.937 -0.448 -0.595 1.944 1.913 0.301 RESID 118 (S): -1.461 -0.022 0.808 0.444 1.009 0.625 RESID 119 (P): ----- 0.609 -1.074 1.002 0.703 ----- RESID 120 (E): 0.140 0.003 -0.327 -0.116 -1.088 0.005 RESID 121 (V): 3.952 -0.030 -1.460 0.294 1.952 -0.339 RESID 122 (S): -0.034 -0.035 ----- 0.639 0.312 0.168 RESID 123 (P): ----- ----- -1.975 0.942 ----- ----- RESID 124 (A): -1.977 -0.010 0.494 1.275 1.289 -0.225 RESID 125 (A): 0.540 0.354 -0.323 1.107 1.120 -0.485 RESID 126 (T): -1.145 0.163 -0.224 2.586 -0.765 0.350 RESID 127 (A): -1.384 0.022 2.320 1.253 0.268 0.234 RESID 128 (I): 0.952 -0.007 0.301 2.109 2.486 -0.687 RESID 129 (F): 1.158 0.000 -1.183 1.347 1.887 0.529 RESID 130 (R): -2.871 -0.300 1.492 1.939 0.540 0.639 RESID 131 (K): 2.056 0.074 0.218 0.708 0.895 0.349 RESID 132 (L): 5.007 -0.148 0.905 0.922 1.373 1.088 RESID 133 (A): 0.800 0.332 0.827 1.408 0.142 1.529 RESID 134 (G): 1.096 ----- 1.553 1.264 ----- -0.032 RESID 135 (E): 0.861 -0.106 -0.021 1.620 0.607 0.200 RESID 136 (R): 0.335 -0.265 -1.749 0.298 -1.531 -0.389 RESID 137 (N): -6.401 -0.250 -0.724 1.640 0.394 -0.384 RESID 138 (Y): 2.159 0.553 0.647 1.297 -2.016 -0.050 RESID 139 (T): 3.795 0.288 0.053 2.970 -0.298 -0.013 RESID 140 (D): -6.608 0.065 0.234 1.529 1.880 -0.074 RESID 141 (E): -2.839 0.196 -1.378 0.887 0.791 0.392 RESID 142 (M): 2.636 0.096 -3.215 -0.336 -0.513 0.082 RESID 143 (V): -1.037 0.373 1.702 2.418 0.334 -0.784 RESID 144 (A): -1.620 0.003 0.062 0.799 1.689 1.301 RESID 145 (M): -2.811 0.471 2.147 -1.915 -3.877 0.040 RESID 146 (L): -1.138 -0.355 -0.069 2.639 -2.304 -0.504 RESID 147 (P): ----- -0.115 -0.895 1.301 0.666 ----- RESID 148 (R): 3.355 0.268 -0.960 0.958 2.291 0.137 RESID 149 (Q): -6.457 0.516 -0.462 -1.048 0.921 -0.335 RESID 150 (E): -4.636 -0.262 0.578 1.213 0.310 0.143 RESID 151 (E): -3.377 -0.202 0.431 2.737 0.966 -0.743 RESID 152 (C): 4.040 0.269 -0.250 -4.017 5.218 1.465 RESID 153 (T): 1.768 0.259 -0.322 -0.811 1.345 0.456 RESID 154 (V): -2.726 -0.068 0.069 -0.523 0.581 -1.195 RESID 155 (D): 2.076 -0.107 -1.220 1.898 0.158 0.197 RESID 156 (E): 1.800 -0.022 -1.355 -0.466 1.394 -0.144 DATA CS_STAT_INFO N RMS: 3.527 ppm Count: 145 Average Difference: 0.112 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 147 Average Difference: -0.111 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 143 Average Difference: 0.056 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.537 ppm Count: 151 Average Difference: -1.059 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.725 ppm Count: 144 Average Difference: -1.085 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 145 Average Difference: -0.189 +/- 0.683 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 176.402 -0.602 RESID 4 (P): CA 64.300 64.300 62.582 1.718 RESID 4 (P): CB 33.000 33.000 32.729 0.271 RESID 5 (D): N 119.400 119.400 122.203 -2.803 RESID 5 (D): HA 4.510 4.510 4.586 -0.076 RESID 5 (D): C 177.100 177.100 176.953 0.147 RESID 5 (D): CA 54.800 54.800 53.589 1.211 RESID 5 (D): CB 42.400 42.400 39.830 2.570 RESID 5 (D): H 8.090 8.090 8.667 -0.577 RESID 6 (R): N 124.800 124.800 121.993 2.807 RESID 6 (R): C 177.300 177.300 178.137 -0.837 RESID 6 (R): CA 59.000 59.000 59.038 -0.038 RESID 6 (R): CB 30.500 30.500 29.958 0.542 RESID 6 (R): H 8.590 8.590 8.556 0.034 RESID 7 (S): N 113.800 113.800 114.523 -0.723 RESID 7 (S): CA 62.400 62.400 60.895 1.505 RESID 7 (S): CB 63.800 63.800 62.412 1.388 RESID 7 (S): H 8.240 8.240 8.449 -0.209 RESID 8 (E): N 120.200 120.200 120.155 0.045 RESID 8 (E): HA 4.330 4.330 4.062 0.268 RESID 8 (E): C 177.100 177.100 179.032 -1.932 RESID 8 (E): CA 58.700 58.700 58.737 -0.037 RESID 8 (E): CB 30.900 30.900 29.610 1.290 RESID 8 (E): H 8.030 8.030 7.691 0.339 RESID 9 (I): N 112.800 112.800 118.243 -5.443 RESID 9 (I): HA 4.350 4.350 3.792 0.558 RESID 9 (I): C 175.000 175.000 175.285 -0.285 RESID 9 (I): CA 63.400 63.400 61.822 1.578 RESID 9 (I): CB 40.000 40.000 37.704 2.296 RESID 9 (I): H 7.530 7.530 7.254 0.276 RESID 10 (A): N 120.400 120.400 121.848 -1.448 RESID 10 (A): HA 4.070 4.070 4.559 -0.489 RESID 10 (A): C 177.500 177.500 177.128 0.372 RESID 10 (A): CA 54.000 54.000 53.697 0.303 RESID 10 (A): CB 20.400 20.400 19.323 1.077 RESID 10 (A): H 7.410 7.410 8.097 -0.687 RESID 11 (G): N 108.300 108.300 110.927 -2.627 RESID 11 (G): C 173.700 173.700 173.650 0.050 RESID 11 (G): CA 45.300 45.300 44.952 0.348 RESID 11 (G): H 8.780 8.780 8.376 0.404 RESID 12 (K): N 122.300 122.300 121.455 0.845 RESID 12 (K): HA 4.830 4.830 4.842 -0.012 RESID 12 (K): C 175.900 175.900 174.902 0.998 RESID 12 (K): CA 58.300 58.300 56.438 1.862 RESID 12 (K): CB 35.000 35.000 34.675 0.325 RESID 12 (K): H 8.740 8.740 7.701 1.039 RESID 13 (W): N 126.000 126.000 127.080 -1.080 RESID 13 (W): HA 4.630 4.630 5.169 -0.539 RESID 13 (W): C 173.300 173.300 174.575 -1.275 RESID 13 (W): CA 57.700 57.700 55.889 1.810 RESID 13 (W): CB 35.400 35.400 31.366 4.035 RESID 13 (W): H 9.440 9.440 9.814 -0.374 RESID 14 (Y): N 118.300 118.300 123.759 -5.459 RESID 14 (Y): HA 5.050 5.050 4.731 0.319 RESID 14 (Y): C 175.400 175.400 174.683 0.717 RESID 14 (Y): CA 58.800 58.800 57.730 1.071 RESID 14 (Y): CB 41.500 41.500 40.159 1.341 RESID 14 (Y): H 9.370 9.370 8.836 0.534 RESID 15 (V): N 124.200 124.200 126.703 -2.503 RESID 15 (V): HA 4.040 4.040 4.211 -0.171 RESID 15 (V): C 175.500 175.500 175.597 -0.097 RESID 15 (V): CA 62.700 62.700 62.686 0.014 RESID 15 (V): CB 32.400 32.400 32.450 -0.050 RESID 15 (V): H 9.000 9.000 8.865 0.135 RESID 16 (V): N 114.600 114.600 119.757 -5.157 RESID 16 (V): HA 4.650 4.650 4.540 0.110 RESID 16 (V): C 175.900 175.900 173.947 1.953 RESID 16 (V): CA 62.200 62.200 61.041 1.159 RESID 16 (V): CB 33.600 33.600 33.164 0.435 RESID 16 (V): H 8.420 8.420 8.755 -0.335 RESID 17 (A): N 122.900 122.900 120.941 1.959 RESID 17 (A): HA 5.270 5.270 4.981 0.289 RESID 17 (A): C 174.200 174.200 174.220 -0.020 RESID 17 (A): CA 53.100 53.100 52.388 0.712 RESID 17 (A): CB 24.100 24.100 21.352 2.748 RESID 17 (A): H 7.590 7.590 7.490 0.100 RESID 18 (L): N 118.000 118.000 122.529 -4.529 RESID 18 (L): HA 5.440 5.440 5.201 0.239 RESID 18 (L): C 176.100 176.100 173.842 2.258 RESID 18 (L): CA 54.000 54.000 54.056 -0.056 RESID 18 (L): CB 49.800 49.800 46.348 3.452 RESID 18 (L): H 8.570 8.570 8.007 0.563 RESID 19 (A): N 120.300 120.300 124.281 -3.981 RESID 19 (A): HA 5.430 5.430 5.661 -0.231 RESID 19 (A): C 174.400 174.400 175.909 -1.509 RESID 19 (A): CA 52.700 52.700 50.133 2.567 RESID 19 (A): CB 23.100 23.100 22.632 0.468 RESID 19 (A): H 8.360 8.360 9.068 -0.708 RESID 20 (S): N 114.200 114.200 113.134 1.066 RESID 20 (S): HA 3.890 3.890 4.649 -0.759 RESID 20 (S): C 170.700 170.700 172.880 -2.180 RESID 20 (S): CA 57.200 57.200 57.871 -0.671 RESID 20 (S): CB 64.200 64.200 64.834 -0.634 RESID 20 (S): H 7.450 7.450 8.453 -1.003 RESID 21 (N): N 117.500 117.500 117.379 0.121 RESID 21 (N): HA 5.220 5.220 4.918 0.302 RESID 21 (N): C 176.500 176.500 174.980 1.520 RESID 21 (N): CA 52.500 52.500 53.146 -0.646 RESID 21 (N): CB 40.300 40.300 40.236 0.064 RESID 21 (N): H 7.980 7.980 8.504 -0.524 RESID 22 (T): N 112.100 112.100 116.356 -4.256 RESID 22 (T): HA 4.420 4.420 4.096 0.324 RESID 22 (T): C 174.800 174.800 175.207 -0.407 RESID 22 (T): CA 63.200 63.200 60.703 2.497 RESID 22 (T): CB 71.800 71.800 68.955 2.845 RESID 22 (T): H 8.140 8.140 7.763 0.377 RESID 23 (E): N 122.700 122.700 129.213 -6.513 RESID 23 (E): HA 4.750 4.750 3.779 0.971 RESID 23 (E): C 178.800 178.800 177.848 0.952 RESID 23 (E): CA 61.300 61.300 59.351 1.949 RESID 23 (E): CB 30.300 30.300 29.277 1.023 RESID 23 (E): H 8.980 8.980 8.559 0.421 RESID 24 (F): N 118.200 118.200 118.071 0.129 RESID 24 (F): HA 3.980 3.980 4.184 -0.204 RESID 24 (F): C 175.900 175.900 177.895 -1.995 RESID 24 (F): CA 62.900 62.900 59.678 3.222 RESID 24 (F): CB 40.700 40.700 37.818 2.882 RESID 24 (F): H 8.610 8.610 6.597 2.013 RESID 25 (F): N 119.000 119.000 119.910 -0.910 RESID 25 (F): HA 3.840 3.840 4.331 -0.491 RESID 25 (F): C 176.500 176.500 177.659 -1.159 RESID 25 (F): CA 62.800 62.800 60.452 2.349 RESID 25 (F): CB 40.400 40.400 39.121 1.279 RESID 25 (F): H 7.730 7.730 8.111 -0.381 RESID 26 (L): N 115.900 115.900 118.233 -2.333 RESID 26 (L): HA 3.730 3.730 4.140 -0.410 RESID 26 (L): C 179.200 179.200 178.772 0.428 RESID 26 (L): CA 58.700 58.700 58.395 0.305 RESID 26 (L): CB 42.000 42.000 41.194 0.806 RESID 26 (L): H 8.380 8.380 7.644 0.736 RESID 27 (R): N 116.900 116.900 119.591 -2.691 RESID 27 (R): HA 4.110 4.110 3.960 0.150 RESID 27 (R): C 178.400 178.400 177.988 0.412 RESID 27 (R): CA 59.200 59.200 59.608 -0.408 RESID 27 (R): CB 32.100 32.100 30.174 1.926 RESID 27 (R): H 7.720 7.720 8.295 -0.575 RESID 28 (E): N 116.000 116.000 117.759 -1.759 RESID 28 (E): HA 4.360 4.360 4.252 0.108 RESID 28 (E): C 178.200 178.200 178.803 -0.603 RESID 28 (E): CA 56.700 56.700 58.524 -1.824 RESID 28 (E): CB 30.900 30.900 30.162 0.738 RESID 28 (E): H 7.660 7.660 7.840 -0.180 RESID 29 (K): N 120.700 120.700 120.269 0.431 RESID 29 (K): HA 4.140 4.140 4.150 -0.010 RESID 29 (K): C 177.900 177.900 178.270 -0.370 RESID 29 (K): CA 59.900 59.900 58.772 1.128 RESID 29 (K): CB 31.400 31.400 32.299 -0.899 RESID 29 (K): H 7.910 7.910 8.683 -0.773 RESID 30 (D): N 118.800 118.800 116.792 2.008 RESID 30 (D): HA 4.390 4.390 4.519 -0.129 RESID 30 (D): C 177.000 177.000 177.354 -0.354 RESID 30 (D): CA 57.200 57.200 56.220 0.980 RESID 30 (D): CB 40.600 40.600 41.016 -0.416 RESID 30 (D): H 8.390 8.390 7.908 0.482 RESID 31 (K): N 118.000 118.000 117.005 0.995 RESID 31 (K): HA 4.390 4.390 4.336 0.054 RESID 31 (K): C 177.200 177.200 177.087 0.113 RESID 31 (K): CA 57.000 57.000 56.605 0.395 RESID 31 (K): CB 34.200 34.200 32.894 1.306 RESID 31 (K): H 8.110 8.110 8.143 -0.033 RESID 32 (M): N 120.300 120.300 117.134 3.166 RESID 32 (M): HA 4.520 4.520 4.602 -0.082 RESID 32 (M): C 176.200 176.200 175.262 0.938 RESID 32 (M): CA 58.000 58.000 55.526 2.474 RESID 32 (M): CB 33.500 33.500 34.502 -1.002 RESID 32 (M): H 7.240 7.240 7.459 -0.219 RESID 33 (K): N 120.200 120.200 118.002 2.198 RESID 33 (K): HA 4.700 4.700 4.577 0.123 RESID 33 (K): C 173.000 173.000 176.805 -3.805 RESID 33 (K): CA 56.100 56.100 54.881 1.219 RESID 33 (K): CB 39.100 39.100 34.814 4.286 RESID 33 (K): H 8.560 8.560 7.822 0.738 RESID 34 (M): N 118.300 118.300 118.269 0.031 RESID 34 (M): HA 4.080 4.080 4.281 -0.201 RESID 34 (M): C 173.800 173.800 174.887 -1.087 RESID 34 (M): CA 59.500 59.500 56.801 2.699 RESID 34 (M): CB 35.700 35.700 33.067 2.633 RESID 34 (M): H 8.370 8.370 7.964 0.406 RESID 35 (A): N 126.000 126.000 124.842 1.158 RESID 35 (A): HA 5.260 5.260 5.091 0.169 RESID 35 (A): C 176.100 176.100 176.052 0.048 RESID 35 (A): CA 50.600 50.600 50.059 0.541 RESID 35 (A): CB 23.800 23.800 22.432 1.368 RESID 35 (A): H 7.360 7.360 8.349 -0.989 RESID 36 (M): N 117.100 117.100 115.098 2.002 RESID 36 (M): HA 5.280 5.280 5.294 -0.014 RESID 36 (M): C 172.600 172.600 174.582 -1.982 RESID 36 (M): CA 56.100 56.100 52.612 3.488 RESID 36 (M): CB 39.600 39.600 36.439 3.161 RESID 36 (M): H 8.920 8.920 8.654 0.266 RESID 37 (A): N 121.700 121.700 121.103 0.597 RESID 37 (A): HA 5.430 5.430 5.069 0.361 RESID 37 (A): C 175.400 175.400 174.722 0.678 RESID 37 (A): CA 51.200 51.200 51.807 -0.607 RESID 37 (A): CB 24.400 24.400 22.867 1.532 RESID 37 (A): H 8.980 8.980 9.462 -0.482 RESID 38 (R): N 120.400 120.400 118.726 1.674 RESID 38 (R): HA 5.150 5.150 4.849 0.301 RESID 38 (R): C 174.900 174.900 173.668 1.232 RESID 38 (R): CA 55.200 55.200 55.084 0.116 RESID 38 (R): CB 34.600 34.600 33.311 1.289 RESID 38 (R): H 9.180 9.180 7.960 1.220 RESID 39 (I): N 126.000 126.000 123.077 2.923 RESID 39 (I): HA 4.920 4.920 4.932 -0.012 RESID 39 (I): C 175.100 175.100 174.380 0.720 RESID 39 (I): CA 60.200 60.200 58.910 1.290 RESID 39 (I): CB 41.400 41.400 40.573 0.827 RESID 39 (I): H 8.930 8.930 8.429 0.501 RESID 40 (S): N 121.700 121.700 121.161 0.539 RESID 40 (S): HA 4.630 4.630 4.759 -0.129 RESID 40 (S): CA 57.900 57.900 57.007 0.894 RESID 40 (S): CB 66.300 66.300 66.115 0.185 RESID 40 (S): H 8.780 8.780 7.955 0.825 RESID 41 (F): N 122.300 122.300 122.119 0.181 RESID 41 (F): HA 4.650 4.650 4.767 -0.117 RESID 41 (F): C 175.900 175.900 176.274 -0.374 RESID 41 (F): CA 60.100 60.100 57.368 2.732 RESID 41 (F): CB 40.700 40.700 38.045 2.655 RESID 41 (F): H 9.080 9.080 8.994 0.086 RESID 42 (L): N 125.100 125.100 123.969 1.131 RESID 42 (L): HA 4.630 4.630 4.090 0.540 RESID 42 (L): C 176.400 176.400 177.516 -1.116 RESID 42 (L): CA 55.500 55.500 56.337 -0.837 RESID 42 (L): CB 43.800 43.800 42.360 1.440 RESID 42 (L): H 8.540 8.540 7.940 0.600 RESID 43 (G): N 108.700 108.700 102.900 5.800 RESID 43 (G): C 173.700 173.700 173.818 -0.118 RESID 43 (G): CA 45.900 45.900 45.001 0.899 RESID 43 (G): H 8.310 8.310 7.836 0.474 RESID 44 (E): N 120.300 120.300 120.409 -0.109 RESID 44 (E): HA 4.110 4.110 4.204 -0.094 RESID 44 (E): C 177.200 177.200 176.477 0.723 RESID 44 (E): CA 59.600 59.600 59.034 0.566 RESID 44 (E): CB 30.800 30.800 29.764 1.036 RESID 44 (E): H 8.900 8.900 8.872 0.028 RESID 45 (D): N 115.200 115.200 112.138 3.062 RESID 45 (D): HA 4.870 4.870 4.815 0.055 RESID 45 (D): C 174.500 174.500 176.047 -1.547 RESID 45 (D): CA 54.800 54.800 53.013 1.787 RESID 45 (D): CB 42.700 42.700 40.175 2.525 RESID 45 (D): H 8.500 8.500 8.183 0.317 RESID 46 (E): N 117.800 117.800 119.117 -1.317 RESID 46 (E): HA 5.570 5.570 4.638 0.932 RESID 46 (E): C 174.800 174.800 174.417 0.383 RESID 46 (E): CA 56.300 56.300 56.138 0.162 RESID 46 (E): CB 35.000 35.000 32.764 2.236 RESID 46 (E): H 7.450 7.450 8.326 -0.876 RESID 47 (L): N 124.200 124.200 124.874 -0.674 RESID 47 (L): HA 4.880 4.880 5.070 -0.190 RESID 47 (L): C 173.900 173.900 174.912 -1.012 RESID 47 (L): CA 55.300 55.300 52.915 2.385 RESID 47 (L): CB 46.100 46.100 45.738 0.362 RESID 47 (L): H 9.160 9.160 9.461 -0.301 RESID 48 (K): N 123.800 123.800 123.233 0.567 RESID 48 (K): HA 4.950 4.950 4.542 0.408 RESID 48 (K): C 174.300 174.300 174.536 -0.236 RESID 48 (K): CA 56.000 56.000 55.465 0.535 RESID 48 (K): CB 35.800 35.800 34.369 1.431 RESID 48 (K): H 9.020 9.020 8.416 0.604 RESID 49 (V): N 126.600 126.600 126.518 0.082 RESID 49 (V): HA 4.610 4.610 4.812 -0.202 RESID 49 (V): C 173.800 173.800 173.852 -0.052 RESID 49 (V): CA 61.300 61.300 59.702 1.598 RESID 49 (V): CB 35.300 35.300 35.308 -0.008 RESID 49 (V): H 8.920 8.920 8.713 0.207 RESID 50 (S): N 120.900 120.900 119.343 1.557 RESID 50 (S): HA 4.860 4.860 4.213 0.647 RESID 50 (S): CA 57.300 57.300 55.576 1.724 RESID 50 (S): CB 65.100 65.100 65.263 -0.163 RESID 50 (S): H 8.360 8.360 8.145 0.215 RESID 51 (Y): N 122.000 122.000 122.254 -0.254 RESID 51 (Y): HA 4.850 4.850 5.011 -0.161 RESID 51 (Y): C 176.800 176.800 173.971 2.829 RESID 51 (Y): CA 58.200 58.200 56.102 2.098 RESID 51 (Y): CB 42.600 42.600 41.493 1.107 RESID 51 (Y): H 8.990 8.990 7.772 1.218 RESID 52 (A): N 124.000 124.000 125.122 -1.122 RESID 52 (A): HA 4.870 4.870 4.845 0.025 RESID 52 (A): C 174.800 174.800 175.212 -0.412 RESID 52 (A): CA 53.000 53.000 50.979 2.021 RESID 52 (A): CB 21.800 21.800 21.140 0.659 RESID 52 (A): H 8.640 8.640 9.413 -0.773 RESID 53 (V): N 124.300 124.300 125.138 -0.838 RESID 53 (V): HA 4.770 4.770 4.654 0.116 RESID 53 (V): C 174.200 174.200 173.795 0.405 RESID 53 (V): CA 59.300 59.300 58.161 1.139 RESID 53 (V): CB 36.500 36.500 34.482 2.018 RESID 53 (V): H 9.120 9.120 8.102 1.018 RESID 54 (P): HA 4.700 4.700 4.584 0.116 RESID 54 (P): CA 64.700 64.700 62.086 2.615 RESID 54 (P): CB 32.900 32.900 32.024 0.876 RESID 55 (K): N 121.100 121.100 123.666 -2.566 RESID 55 (K): HA 4.930 4.930 4.720 0.210 RESID 55 (K): CA 54.600 54.600 53.853 0.747 RESID 55 (K): CB 33.400 33.400 33.424 -0.024 RESID 55 (K): H 8.040 8.040 8.296 -0.256 RESID 56 (P): HA 4.280 4.280 4.437 -0.157 RESID 56 (P): C 177.200 177.200 176.666 0.534 RESID 56 (P): CA 66.400 66.400 64.888 1.512 RESID 56 (P): CB 32.300 32.300 31.652 0.647 RESID 57 (N): N 114.200 114.200 115.280 -1.080 RESID 57 (N): HA 4.720 4.720 4.802 -0.082 RESID 57 (N): C 174.900 174.900 175.209 -0.309 RESID 57 (N): CA 54.000 54.000 52.903 1.097 RESID 57 (N): CB 39.300 39.300 38.170 1.130 RESID 57 (N): H 8.370 8.370 8.249 0.121 RESID 58 (G): N 106.500 106.500 106.959 -0.459 RESID 58 (G): C 172.000 172.000 172.414 -0.414 RESID 58 (G): CA 47.000 47.000 44.725 2.275 RESID 58 (G): H 7.810 7.810 8.093 -0.283 RESID 60 (R): N 132.300 132.300 127.378 4.922 RESID 60 (R): HA 4.580 4.580 4.705 -0.125 RESID 60 (R): C 174.000 174.000 174.216 -0.216 RESID 60 (R): CA 56.500 56.500 55.300 1.200 RESID 60 (R): CB 32.400 32.400 32.903 -0.502 RESID 60 (R): H 9.120 9.120 8.341 0.778 RESID 61 (K): N 126.200 126.200 124.645 1.555 RESID 61 (K): HA 5.520 5.520 5.032 0.488 RESID 61 (K): C 175.900 175.900 175.260 0.640 RESID 61 (K): CA 56.100 56.100 55.205 0.895 RESID 61 (K): CB 36.100 36.100 35.194 0.906 RESID 61 (K): H 8.500 8.500 8.463 0.037 RESID 62 (W): N 121.900 121.900 125.344 -3.444 RESID 62 (W): HA 4.860 4.860 4.948 -0.088 RESID 62 (W): C 171.900 171.900 173.495 -1.595 RESID 62 (W): CA 57.700 57.700 56.388 1.312 RESID 62 (W): CB 31.300 31.300 30.560 0.740 RESID 62 (W): H 8.070 8.070 8.910 -0.840 RESID 63 (E): N 117.100 117.100 119.461 -2.361 RESID 63 (E): HA 5.610 5.610 4.080 1.530 RESID 63 (E): C 175.500 175.500 174.271 1.229 RESID 63 (E): CA 55.200 55.200 54.213 0.987 RESID 63 (E): CB 35.100 35.100 32.432 2.668 RESID 63 (E): H 8.450 8.450 7.907 0.543 RESID 64 (T): N 117.400 117.400 116.027 1.373 RESID 64 (T): HA 4.600 4.600 4.086 0.514 RESID 64 (T): C 171.800 171.800 172.758 -0.958 RESID 64 (T): CA 63.000 63.000 61.045 1.954 RESID 64 (T): CB 72.700 72.700 72.398 0.302 RESID 64 (T): H 8.980 8.980 8.046 0.934 RESID 65 (T): N 119.100 119.100 121.233 -2.133 RESID 65 (T): HA 5.260 5.260 4.539 0.721 RESID 65 (T): C 173.700 173.700 172.938 0.762 RESID 65 (T): CA 62.300 62.300 62.778 -0.478 RESID 65 (T): CB 71.100 71.100 69.513 1.587 RESID 65 (T): H 8.380 8.380 8.500 -0.120 RESID 66 (F): N 123.400 123.400 125.779 -2.379 RESID 66 (F): HA 4.830 4.830 4.688 0.142 RESID 66 (F): C 174.200 174.200 173.689 0.511 RESID 66 (F): CA 58.100 58.100 57.114 0.986 RESID 66 (F): CB 45.600 45.600 42.416 3.184 RESID 66 (F): H 9.590 9.590 9.519 0.071 RESID 67 (K): N 119.700 119.700 121.778 -2.078 RESID 67 (K): HA 5.520 5.520 4.919 0.601 RESID 67 (K): C 176.500 176.500 175.631 0.869 RESID 67 (K): CA 55.500 55.500 54.467 1.033 RESID 67 (K): CB 37.300 37.300 36.046 1.254 RESID 67 (K): H 8.880 8.880 8.803 0.077 RESID 68 (K): N 129.100 129.100 125.224 3.876 RESID 68 (K): HA 4.880 4.880 4.359 0.521 RESID 68 (K): C 177.400 177.400 176.724 0.676 RESID 68 (K): CA 58.700 58.700 57.452 1.248 RESID 68 (K): CB 35.300 35.300 33.004 2.296 RESID 68 (K): H 8.850 8.850 8.641 0.209 RESID 69 (T): N 118.500 118.500 119.450 -0.950 RESID 69 (T): HA 4.710 4.710 4.628 0.082 RESID 69 (T): C 174.600 174.600 173.975 0.625 RESID 69 (T): CA 61.900 61.900 60.521 1.379 RESID 69 (T): CB 70.800 70.800 71.316 -0.516 RESID 69 (T): H 8.720 8.720 8.557 0.163 RESID 70 (S): N 111.800 111.800 117.015 -5.215 RESID 70 (S): HA 4.420 4.420 4.602 -0.182 RESID 70 (S): C 174.500 174.500 175.452 -0.952 RESID 70 (S): CA 59.300 59.300 57.601 1.699 RESID 70 (S): CB 64.400 64.400 63.369 1.031 RESID 70 (S): H 8.350 8.350 8.579 -0.229 RESID 71 (D): N 121.100 121.100 121.555 -0.455 RESID 71 (D): HA 4.380 4.380 4.271 0.109 RESID 71 (D): C 175.600 175.600 175.879 -0.279 RESID 71 (D): CA 56.100 56.100 56.547 -0.447 RESID 71 (D): CB 43.000 43.000 41.023 1.977 RESID 71 (D): H 7.960 7.960 7.691 0.269 RESID 72 (D): N 121.000 121.000 117.903 3.097 RESID 72 (D): HA 4.450 4.450 4.570 -0.120 RESID 72 (D): C 175.900 175.900 175.735 0.165 RESID 72 (D): CA 56.100 56.100 53.892 2.208 RESID 72 (D): CB 42.100 42.100 41.046 1.054 RESID 72 (D): H 8.500 8.500 7.780 0.720 RESID 73 (G): N 109.100 109.100 113.832 -4.732 RESID 73 (G): C 172.800 172.800 174.339 -1.539 RESID 73 (G): CA 45.500 45.500 45.754 -0.254 RESID 73 (G): H 8.200 8.200 8.243 -0.043 RESID 74 (E): N 123.300 123.300 125.786 -2.486 RESID 74 (E): HA 4.770 4.770 4.545 0.225 RESID 74 (E): C 173.600 173.600 174.549 -0.949 RESID 74 (E): CA 55.400 55.400 55.841 -0.441 RESID 74 (E): CB 30.600 30.600 30.036 0.564 RESID 74 (E): H 8.780 8.780 8.247 0.533 RESID 75 (V): N 123.500 123.500 121.502 1.998 RESID 75 (V): HA 5.040 5.040 4.210 0.830 RESID 75 (V): C 174.100 174.100 173.756 0.344 RESID 75 (V): CA 62.500 62.500 61.008 1.492 RESID 75 (V): CB 34.000 34.000 35.880 -1.880 RESID 75 (V): H 7.870 7.870 7.536 0.334 RESID 76 (Y): N 125.000 125.000 121.905 3.095 RESID 76 (Y): HA 5.240 5.240 5.296 -0.056 RESID 76 (Y): C 174.300 174.300 175.236 -0.936 RESID 76 (Y): CA 57.800 57.800 56.200 1.600 RESID 76 (Y): CB 43.700 43.700 41.417 2.283 RESID 76 (Y): H 9.360 9.360 8.312 1.048 RESID 77 (Y): N 120.500 120.500 118.085 2.415 RESID 77 (Y): HA 5.880 5.880 5.579 0.301 RESID 77 (Y): C 174.600 174.600 173.552 1.048 RESID 77 (Y): CA 58.000 58.000 56.389 1.611 RESID 77 (Y): CB 44.600 44.600 41.897 2.704 RESID 77 (Y): H 9.480 9.480 9.389 0.091 RESID 78 (S): N 125.100 125.100 118.095 7.005 RESID 78 (S): HA 4.830 4.830 4.272 0.558 RESID 78 (S): C 174.300 174.300 174.733 -0.433 RESID 78 (S): CA 55.600 55.600 55.268 0.332 RESID 78 (S): CB 64.400 64.400 62.394 2.006 RESID 78 (S): H 8.570 8.570 8.219 0.351 RESID 79 (E): N 130.000 130.000 128.273 1.727 RESID 79 (E): HA 3.980 3.980 4.109 -0.129 RESID 79 (E): C 178.600 178.600 177.681 0.919 RESID 79 (E): CA 60.100 60.100 59.623 0.477 RESID 79 (E): CB 30.500 30.500 29.563 0.937 RESID 79 (E): H 8.670 8.670 8.486 0.184 RESID 80 (E): N 118.900 118.900 117.035 1.865 RESID 80 (E): HA 4.000 4.000 4.217 -0.217 RESID 80 (E): C 177.700 177.700 177.254 0.446 RESID 80 (E): CA 60.000 60.000 58.024 1.976 RESID 80 (E): CB 30.500 30.500 29.541 0.959 RESID 80 (E): H 8.560 8.560 8.411 0.149 RESID 81 (A): N 117.600 117.600 120.222 -2.622 RESID 81 (A): HA 4.390 4.390 4.531 -0.141 RESID 81 (A): C 176.000 176.000 176.632 -0.632 RESID 81 (A): CA 52.400 52.400 50.975 1.425 RESID 81 (A): CB 20.600 20.600 19.826 0.774 RESID 81 (A): H 7.410 7.410 7.267 0.143 RESID 82 (K): N 118.300 118.300 116.994 1.306 RESID 82 (K): HA 3.870 3.870 3.890 -0.020 RESID 82 (K): C 175.100 175.100 174.512 0.588 RESID 82 (K): CA 57.200 57.200 57.282 -0.082 RESID 82 (K): CB 30.300 30.300 29.686 0.614 RESID 82 (K): H 7.830 7.830 7.859 -0.029 RESID 83 (K): N 118.400 118.400 119.503 -1.103 RESID 83 (K): HA 5.440 5.440 5.149 0.291 RESID 83 (K): C 172.400 172.400 174.468 -2.068 RESID 83 (K): CA 55.500 55.500 55.256 0.244 RESID 83 (K): CB 40.100 40.100 37.318 2.782 RESID 83 (K): H 7.150 7.150 7.461 -0.311 RESID 84 (K): N 130.000 130.000 128.112 1.888 RESID 84 (K): HA 5.680 5.680 5.482 0.198 RESID 84 (K): C 174.900 174.900 174.250 0.650 RESID 84 (K): CA 55.700 55.700 54.904 0.796 RESID 84 (K): CB 38.000 38.000 36.897 1.103 RESID 84 (K): H 9.540 9.540 9.061 0.479 RESID 85 (V): N 121.100 121.100 123.234 -2.134 RESID 85 (V): HA 4.980 4.980 5.356 -0.376 RESID 85 (V): C 173.000 173.000 174.094 -1.094 RESID 85 (V): CA 61.400 61.400 59.439 1.961 RESID 85 (V): CB 36.700 36.700 34.866 1.834 RESID 85 (V): H 9.510 9.510 8.663 0.847 RESID 86 (E): N 123.700 123.700 125.892 -2.192 RESID 86 (E): HA 5.320 5.320 4.840 0.480 RESID 86 (E): C 175.800 175.800 175.013 0.787 RESID 86 (E): CA 54.700 54.700 53.885 0.815 RESID 86 (E): CB 34.200 34.200 32.840 1.360 RESID 86 (E): H 8.830 8.830 8.318 0.512 RESID 87 (V): N 125.400 125.400 124.758 0.642 RESID 87 (V): HA 4.170 4.170 4.071 0.099 RESID 87 (V): C 176.000 176.000 175.014 0.986 RESID 87 (V): CA 63.500 63.500 63.632 -0.132 RESID 87 (V): CB 32.000 32.000 31.818 0.182 RESID 87 (V): H 8.760 8.760 9.117 -0.357 RESID 88 (L): N 128.000 128.000 129.760 -1.760 RESID 88 (L): HA 4.390 4.390 4.513 -0.123 RESID 88 (L): C 177.200 177.200 176.589 0.611 RESID 88 (L): CA 57.000 57.000 54.821 2.179 RESID 88 (L): CB 44.200 44.200 42.746 1.454 RESID 88 (L): H 8.990 8.990 8.522 0.468 RESID 89 (D): N 113.900 113.900 116.518 -2.618 RESID 89 (D): HA 4.780 4.780 4.764 0.016 RESID 89 (D): C 173.900 173.900 173.930 -0.030 RESID 89 (D): CA 55.900 55.900 54.799 1.101 RESID 89 (D): CB 46.600 46.600 43.889 2.711 RESID 89 (D): H 7.140 7.140 7.774 -0.634 RESID 90 (T): N 119.500 119.500 119.081 0.419 RESID 90 (T): HA 3.800 3.800 4.613 -0.813 RESID 90 (T): C 169.800 169.800 173.107 -3.307 RESID 90 (T): CA 61.500 61.500 61.641 -0.141 RESID 90 (T): CB 69.200 69.200 70.294 -1.094 RESID 90 (T): H 8.070 8.070 8.287 -0.218 RESID 91 (D): N 122.400 122.400 128.320 -5.920 RESID 91 (D): HA 4.850 4.850 4.601 0.249 RESID 91 (D): C 176.800 176.800 176.001 0.799 RESID 91 (D): CA 53.900 53.900 53.849 0.052 RESID 91 (D): CB 41.900 41.900 41.074 0.826 RESID 91 (D): H 6.790 6.790 8.669 -1.879 RESID 92 (Y): N 115.100 115.100 114.320 0.780 RESID 92 (Y): HA 3.510 3.510 4.028 -0.518 RESID 92 (Y): C 173.900 173.900 174.739 -0.839 RESID 92 (Y): CA 62.300 62.300 59.352 2.948 RESID 92 (Y): CB 36.600 36.600 36.295 0.305 RESID 92 (Y): H 9.420 9.420 8.588 0.832 RESID 93 (K): N 112.300 112.300 115.232 -2.932 RESID 93 (K): HA 4.670 4.670 4.313 0.357 RESID 93 (K): C 175.600 175.600 176.059 -0.459 RESID 93 (K): CA 59.500 59.500 56.775 2.725 RESID 93 (K): CB 37.800 37.800 34.800 3.000 RESID 93 (K): H 8.080 8.080 8.397 -0.317 RESID 94 (S): N 120.300 120.300 113.785 6.515 RESID 94 (S): HA 4.820 4.820 4.457 0.363 RESID 94 (S): CA 61.200 61.200 59.188 2.012 RESID 94 (S): CB 68.800 68.800 65.168 3.631 RESID 94 (S): H 11.420 11.420 8.679 2.741 RESID 95 (Y): N 122.700 122.700 115.535 7.165 RESID 95 (Y): HA 6.150 6.150 5.299 0.851 RESID 95 (Y): C 173.500 173.500 173.560 -0.060 RESID 95 (Y): CA 58.600 58.600 56.383 2.217 RESID 95 (Y): CB 42.600 42.600 40.858 1.742 RESID 95 (Y): H 8.490 8.490 7.227 1.263 RESID 96 (A): N 120.900 120.900 121.413 -0.513 RESID 96 (A): HA 4.550 4.550 4.937 -0.387 RESID 96 (A): C 174.700 174.700 174.683 0.017 RESID 96 (A): CA 53.500 53.500 51.809 1.691 RESID 96 (A): CB 23.700 23.700 22.540 1.160 RESID 96 (A): H 9.010 9.010 8.622 0.388 RESID 97 (V): N 121.700 121.700 122.950 -1.250 RESID 97 (V): HA 5.020 5.020 5.130 -0.110 RESID 97 (V): C 174.300 174.300 174.605 -0.305 RESID 97 (V): CA 63.200 63.200 61.371 1.829 RESID 97 (V): CB 33.600 33.600 33.355 0.245 RESID 97 (V): H 9.310 9.310 8.970 0.340 RESID 98 (I): N 129.600 129.600 123.955 5.645 RESID 98 (I): HA 5.050 5.050 4.712 0.338 RESID 98 (I): C 174.000 174.000 174.192 -0.192 RESID 98 (I): CA 59.200 59.200 59.679 -0.479 RESID 98 (I): CB 42.700 42.700 42.475 0.225 RESID 98 (I): H 9.550 9.550 8.185 1.365 RESID 99 (Y): N 128.100 128.100 127.008 1.092 RESID 99 (Y): HA 5.260 5.260 4.828 0.432 RESID 99 (Y): C 173.700 173.700 173.794 -0.094 RESID 99 (Y): CA 57.700 57.700 56.821 0.879 RESID 99 (Y): CB 42.200 42.200 39.475 2.725 RESID 99 (Y): H 9.550 9.550 8.164 1.386 RESID 100 (A): N 134.400 134.400 131.493 2.907 RESID 100 (A): HA 5.720 5.720 5.546 0.174 RESID 100 (A): C 175.500 175.500 175.443 0.057 RESID 100 (A): CA 51.400 51.400 49.615 1.785 RESID 100 (A): CB 24.900 24.900 21.845 3.055 RESID 100 (A): H 9.610 9.610 8.511 1.099 RESID 101 (T): N 116.200 116.200 117.207 -1.007 RESID 101 (T): HA 5.450 5.450 4.799 0.651 RESID 101 (T): C 173.600 173.600 172.840 0.760 RESID 101 (T): CA 62.000 62.000 60.785 1.215 RESID 101 (T): CB 73.100 73.100 70.748 2.352 RESID 101 (T): H 9.430 9.430 8.747 0.683 RESID 102 (R): N 125.700 125.700 129.586 -3.886 RESID 102 (R): HA 5.210 5.210 5.289 -0.079 RESID 102 (R): C 173.900 173.900 173.928 -0.028 RESID 102 (R): CA 55.500 55.500 54.805 0.695 RESID 102 (R): CB 36.100 36.100 33.462 2.638 RESID 102 (R): H 8.970 8.970 8.235 0.736 RESID 103 (V): N 122.100 122.100 126.233 -4.133 RESID 103 (V): HA 4.770 4.770 4.456 0.314 RESID 103 (V): C 175.700 175.700 174.490 1.210 RESID 103 (V): CA 62.400 62.400 61.071 1.329 RESID 103 (V): CB 33.400 33.400 33.723 -0.323 RESID 103 (V): H 7.870 7.870 8.073 -0.203 RESID 104 (K): N 130.100 130.100 127.492 2.608 RESID 104 (K): HA 4.460 4.460 4.541 -0.081 RESID 104 (K): C 175.400 175.400 176.222 -0.822 RESID 104 (K): CA 56.000 56.000 54.590 1.410 RESID 104 (K): CB 36.400 36.400 35.152 1.248 RESID 104 (K): H 8.980 8.980 8.634 0.346 RESID 106 (G): N 136.200 136.200 113.203 22.997 RESID 106 (G): CA 46.400 46.400 44.938 1.462 RESID 106 (G): H 8.330 8.330 8.739 -0.409 RESID 107 (R): N 121.300 121.300 120.971 0.329 RESID 107 (R): HA 4.670 4.670 4.748 -0.078 RESID 107 (R): C 174.500 174.500 174.335 0.165 RESID 107 (R): CA 55.400 55.400 55.079 0.321 RESID 107 (R): CB 33.200 33.200 33.178 0.022 RESID 107 (R): H 7.880 7.880 8.065 -0.185 RESID 108 (T): N 118.800 118.800 118.997 -0.197 RESID 108 (T): HA 4.490 4.490 4.516 -0.026 RESID 108 (T): C 173.400 173.400 173.272 0.128 RESID 108 (T): CA 64.100 64.100 61.563 2.537 RESID 108 (T): CB 69.800 69.800 70.722 -0.922 RESID 108 (T): H 8.650 8.650 8.369 0.281 RESID 109 (L): N 128.900 128.900 124.739 4.161 RESID 109 (L): HA 4.730 4.730 4.775 -0.045 RESID 109 (L): C 175.700 175.700 174.224 1.476 RESID 109 (L): CA 54.300 54.300 53.783 0.517 RESID 109 (L): CB 46.500 46.500 46.221 0.279 RESID 109 (L): H 9.220 9.220 8.410 0.810 RESID 110 (H): N 116.200 116.200 119.332 -3.132 RESID 110 (H): HA 6.040 6.040 5.146 0.894 RESID 110 (H): C 175.300 175.300 173.221 2.079 RESID 110 (H): CA 55.300 55.300 53.986 1.314 RESID 110 (H): CB 34.500 34.500 32.415 2.085 RESID 110 (H): H 8.490 8.490 7.958 0.532 RESID 111 (M): N 123.400 123.400 116.461 6.939 RESID 111 (M): HA 4.550 4.550 4.874 -0.324 RESID 111 (M): C 174.000 174.000 174.134 -0.134 RESID 111 (M): CA 56.600 56.600 54.532 2.067 RESID 111 (M): CB 37.800 37.800 36.947 0.853 RESID 111 (M): H 9.090 9.090 8.806 0.284 RESID 112 (M): N 122.900 122.900 118.519 4.381 RESID 112 (M): HA 5.670 5.670 5.322 0.348 RESID 112 (M): C 175.400 175.400 175.847 -0.447 RESID 112 (M): CA 55.100 55.100 53.784 1.316 RESID 112 (M): CB 37.200 37.200 34.316 2.884 RESID 112 (M): H 9.120 9.120 8.472 0.648 RESID 113 (R): N 119.500 119.500 124.118 -4.618 RESID 113 (R): HA 5.050 5.050 4.815 0.235 RESID 113 (R): C 173.800 173.800 173.486 0.314 RESID 113 (R): CA 56.000 56.000 54.905 1.095 RESID 113 (R): CB 38.600 38.600 34.143 4.457 RESID 113 (R): H 9.390 9.390 8.513 0.877 RESID 114 (L): N 124.400 124.400 129.012 -4.612 RESID 114 (L): HA 5.030 5.030 5.569 -0.539 RESID 114 (L): C 174.200 174.200 174.450 -0.250 RESID 114 (L): CA 54.100 54.100 53.170 0.929 RESID 114 (L): CB 43.900 43.900 45.313 -1.413 RESID 114 (L): H 8.020 8.020 9.249 -1.229 RESID 115 (Y): N 126.000 126.000 127.882 -1.882 RESID 115 (Y): HA 5.800 5.800 5.709 0.091 RESID 115 (Y): C 176.500 176.500 173.394 3.106 RESID 115 (Y): CA 58.000 58.000 54.797 3.203 RESID 115 (Y): CB 42.900 42.900 42.460 0.440 RESID 115 (Y): H 9.540 9.540 8.788 0.752 RESID 116 (S): N 113.200 113.200 114.759 -1.559 RESID 116 (S): HA 5.840 5.840 4.726 1.114 RESID 116 (S): C 175.400 175.400 174.027 1.373 RESID 116 (S): CA 56.600 56.600 55.088 1.512 RESID 116 (S): CB 67.700 67.700 65.870 1.830 RESID 116 (S): H 9.930 9.930 8.920 1.010 RESID 117 (R): N 130.500 130.500 126.205 4.295 RESID 117 (R): HA 3.680 3.680 4.149 -0.469 RESID 117 (R): C 175.400 175.400 176.419 -1.019 RESID 117 (R): CA 58.300 58.300 55.874 2.426 RESID 117 (R): CB 32.500 32.500 30.933 1.567 RESID 117 (R): H 8.350 8.350 8.150 0.200 RESID 118 (S): N 111.300 111.300 112.949 -1.649 RESID 118 (S): HA 4.990 4.990 4.746 0.244 RESID 118 (S): C 173.400 173.400 172.566 0.834 RESID 118 (S): CA 54.800 54.800 54.661 0.139 RESID 118 (S): CB 65.800 65.800 64.628 1.172 RESID 118 (S): H 7.980 7.980 7.425 0.555 RESID 119 (P): HA 3.970 3.970 3.897 0.073 RESID 119 (P): C 175.500 175.500 176.109 -0.609 RESID 119 (P): CA 65.100 65.100 64.423 0.677 RESID 119 (P): CB 32.200 32.200 31.934 0.266 RESID 120 (E): N 117.500 117.500 115.318 2.182 RESID 120 (E): HA 4.260 4.260 4.409 -0.149 RESID 120 (E): C 174.500 174.500 175.139 -0.639 RESID 120 (E): CA 55.800 55.800 55.583 0.217 RESID 120 (E): CB 29.700 29.700 30.790 -1.089 RESID 120 (E): H 7.410 7.410 7.430 -0.020 RESID 121 (V): N 124.900 124.900 119.082 5.818 RESID 121 (V): HA 4.140 4.140 4.172 -0.032 RESID 121 (V): C 174.400 174.400 175.783 -1.383 RESID 121 (V): CA 61.700 61.700 60.565 1.135 RESID 121 (V): CB 34.100 34.100 33.060 1.040 RESID 121 (V): H 7.900 7.900 8.253 -0.353 RESID 122 (S): N 124.500 124.500 123.612 0.888 RESID 122 (S): HA 4.750 4.750 4.707 0.043 RESID 122 (S): CA 57.300 57.300 55.199 2.101 RESID 122 (S): CB 64.500 64.500 64.173 0.327 RESID 122 (S): H 8.680 8.680 8.523 0.157 RESID 123 (P): C 175.600 175.600 177.111 -1.511 RESID 123 (P): CA 65.900 65.900 65.432 0.468 RESID 124 (A): N 120.100 120.100 118.692 1.408 RESID 124 (A): HA 4.070 4.070 4.108 -0.038 RESID 124 (A): C 179.900 179.900 179.042 0.858 RESID 124 (A): CA 55.800 55.800 54.367 1.433 RESID 124 (A): CB 19.100 19.100 18.054 1.046 RESID 124 (A): H 8.030 8.030 7.545 0.485 RESID 125 (A): N 121.100 121.100 121.207 -0.107 RESID 125 (A): HA 3.430 3.430 3.094 0.336 RESID 125 (A): C 179.200 179.200 179.405 -0.205 RESID 125 (A): CA 55.600 55.600 54.502 1.098 RESID 125 (A): CB 19.200 19.200 18.123 1.077 RESID 125 (A): H 7.510 7.510 8.207 -0.697 RESID 126 (T): N 113.200 113.200 114.378 -1.178 RESID 126 (T): HA 4.150 4.150 3.993 0.157 RESID 126 (T): C 176.100 176.100 176.355 -0.255 RESID 126 (T): CA 68.900 68.900 66.419 2.481 RESID 126 (T): CB 67.700 67.700 68.449 -0.749 RESID 126 (T): H 7.820 7.820 7.520 0.300 RESID 127 (A): N 123.100 123.100 124.518 -1.418 RESID 127 (A): HA 4.080 4.080 4.094 -0.014 RESID 127 (A): C 181.100 181.100 178.813 2.287 RESID 127 (A): CA 56.200 56.200 54.986 1.214 RESID 127 (A): CB 18.700 18.700 18.476 0.224 RESID 127 (A): H 7.900 7.900 7.517 0.383 RESID 128 (I): N 120.900 120.900 119.923 0.977 RESID 128 (I): HA 3.740 3.740 3.775 -0.035 RESID 128 (I): C 177.300 177.300 176.938 0.362 RESID 128 (I): CA 65.600 65.600 63.349 2.251 RESID 128 (I): CB 39.400 39.400 36.920 2.480 RESID 128 (I): H 7.640 7.640 8.286 -0.646 RESID 129 (F): N 120.300 120.300 119.360 0.940 RESID 129 (F): HA 4.010 4.010 4.000 0.010 RESID 129 (F): C 176.100 176.100 177.036 -0.936 RESID 129 (F): CA 63.300 63.300 62.062 1.238 RESID 129 (F): CB 40.900 40.900 39.043 1.857 RESID 129 (F): H 8.250 8.250 7.783 0.467 RESID 130 (R): N 116.300 116.300 119.551 -3.251 RESID 130 (R): HA 3.560 3.560 3.927 -0.367 RESID 130 (R): C 179.400 179.400 178.122 1.278 RESID 130 (R): CA 61.100 61.100 59.045 2.055 RESID 130 (R): CB 30.600 30.600 30.220 0.380 RESID 130 (R): H 8.650 8.650 7.925 0.725 RESID 131 (K): N 122.200 122.200 120.172 2.028 RESID 131 (K): HA 4.030 4.030 3.957 0.073 RESID 131 (K): C 179.300 179.300 179.103 0.197 RESID 131 (K): CA 60.500 60.500 59.807 0.693 RESID 131 (K): CB 33.200 33.200 32.320 0.880 RESID 131 (K): H 8.020 8.020 7.665 0.355 RESID 132 (L): N 120.300 120.300 115.932 4.368 RESID 132 (L): HA 3.930 3.930 4.141 -0.211 RESID 132 (L): C 179.600 179.600 178.982 0.618 RESID 132 (L): CA 58.600 58.600 57.712 0.888 RESID 132 (L): CB 42.500 42.500 41.142 1.359 RESID 132 (L): H 8.450 8.450 7.365 1.085 RESID 133 (A): N 122.400 122.400 121.213 1.187 RESID 133 (A): HA 3.970 3.970 3.509 0.461 RESID 133 (A): C 180.400 180.400 179.300 1.100 RESID 133 (A): CA 56.000 56.000 54.306 1.694 RESID 133 (A): CB 16.900 16.900 16.848 0.052 RESID 133 (A): H 8.750 8.750 7.227 1.523 RESID 134 (G): N 107.400 107.400 105.832 1.568 RESID 134 (G): C 178.200 178.200 176.336 1.864 RESID 134 (G): CA 48.100 48.100 46.817 1.283 RESID 134 (G): H 8.130 8.130 8.490 -0.360 RESID 135 (E): N 121.900 121.900 120.935 0.965 RESID 135 (E): HA 4.050 4.050 4.126 -0.076 RESID 135 (E): C 177.400 177.400 177.367 0.033 RESID 135 (E): CA 59.300 59.300 57.861 1.439 RESID 135 (E): CB 30.400 30.400 29.582 0.817 RESID 135 (E): H 7.730 7.730 7.491 0.239 RESID 136 (R): N 118.000 118.000 117.371 0.629 RESID 136 (R): HA 4.150 4.150 4.383 -0.233 RESID 136 (R): C 173.500 173.500 175.291 -1.791 RESID 136 (R): CA 55.800 55.800 55.532 0.268 RESID 136 (R): CB 28.900 28.900 30.485 -1.585 RESID 136 (R): H 7.130 7.130 7.355 -0.225 RESID 137 (N): N 109.600 109.600 116.223 -6.623 RESID 137 (N): HA 4.150 4.150 4.440 -0.290 RESID 137 (N): C 174.200 174.200 174.847 -0.647 RESID 137 (N): CA 56.000 56.000 54.174 1.826 RESID 137 (N): CB 37.200 37.200 36.724 0.476 RESID 137 (N): H 7.560 7.560 8.328 -0.768 RESID 138 (Y): N 118.600 118.600 116.638 1.962 RESID 138 (Y): HA 5.290 5.290 4.833 0.457 RESID 138 (Y): C 175.900 175.900 175.112 0.788 RESID 138 (Y): CA 57.700 57.700 56.170 1.530 RESID 138 (Y): CB 37.600 37.600 39.858 -2.258 RESID 138 (Y): H 8.020 8.020 8.035 -0.015 RESID 139 (T): N 115.000 115.000 110.924 4.076 RESID 139 (T): HA 4.420 4.420 4.176 0.244 RESID 139 (T): C 175.500 175.500 175.223 0.277 RESID 139 (T): CA 61.400 61.400 58.429 2.971 RESID 139 (T): CB 71.400 71.400 71.655 -0.255 RESID 139 (T): H 7.740 7.740 7.946 -0.206 RESID 140 (D): N 117.900 117.900 123.863 -5.963 RESID 140 (D): HA 4.260 4.260 4.119 0.141 RESID 140 (D): C 178.400 178.400 177.591 0.809 RESID 140 (D): CA 59.000 59.000 57.330 1.670 RESID 140 (D): CB 41.800 41.800 39.617 2.183 RESID 140 (D): H 8.630 8.630 8.670 -0.040 RESID 141 (E): N 116.800 116.800 119.894 -3.094 RESID 141 (E): HA 4.270 4.270 4.066 0.204 RESID 141 (E): C 176.200 176.200 177.763 -1.563 RESID 141 (E): CA 59.100 59.100 58.180 0.920 RESID 141 (E): CB 30.100 30.100 29.291 0.809 RESID 141 (E): H 8.500 8.500 8.037 0.463 RESID 142 (M): N 117.400 117.400 115.383 2.017 RESID 142 (M): HA 4.490 4.490 4.375 0.115 RESID 142 (M): C 172.900 172.900 176.084 -3.184 RESID 142 (M): CA 57.100 57.100 57.401 -0.301 RESID 142 (M): CB 33.400 33.400 33.821 -0.421 RESID 142 (M): H 7.960 7.960 7.819 0.141 RESID 143 (V): N 116.800 116.800 118.153 -1.353 RESID 143 (V): HA 4.790 4.790 4.431 0.359 RESID 143 (V): C 175.600 175.600 173.854 1.746 RESID 143 (V): CA 62.200 62.200 59.782 2.418 RESID 143 (V): CB 34.500 34.500 34.303 0.197 RESID 143 (V): H 7.120 7.120 8.021 -0.901 RESID 144 (A): N 131.000 131.000 132.803 -1.803 RESID 144 (A): HA 4.810 4.810 4.772 0.038 RESID 144 (A): C 175.800 175.800 175.830 -0.030 RESID 144 (A): CA 51.500 51.500 50.751 0.749 RESID 144 (A): CB 22.600 22.600 20.303 2.297 RESID 144 (A): H 9.600 9.600 8.395 1.205 RESID 145 (M): N 122.400 122.400 125.705 -3.305 RESID 145 (M): HA 4.890 4.890 4.405 0.485 RESID 145 (M): C 176.900 176.900 174.801 2.099 RESID 145 (M): CA 54.000 54.000 55.912 -1.912 RESID 145 (M): CB 30.100 30.100 33.870 -3.770 RESID 145 (M): H 8.630 8.630 8.551 0.079 RESID 146 (L): N 125.400 125.400 126.956 -1.556 RESID 146 (L): HA 4.540 4.540 4.891 -0.351 RESID 146 (L): C 174.500 174.500 174.616 -0.116 RESID 146 (L): CA 53.900 53.900 51.295 2.604 RESID 146 (L): CB 42.800 42.800 45.179 -2.380 RESID 146 (L): H 7.880 7.880 8.178 -0.298 RESID 147 (P): HA 4.580 4.580 4.624 -0.044 RESID 147 (P): C 176.200 176.200 176.563 -0.363 RESID 147 (P): CA 63.300 63.300 62.070 1.230 RESID 147 (P): CB 33.600 33.600 33.275 0.325 RESID 148 (R): N 120.700 120.700 117.758 2.942 RESID 148 (R): HA 4.270 4.270 4.175 0.095 RESID 148 (R): C 175.500 175.500 176.707 -1.207 RESID 148 (R): CA 58.300 58.300 57.269 1.031 RESID 148 (R): CB 32.400 32.400 29.651 2.749 RESID 148 (R): H 8.540 8.540 8.477 0.063 RESID 149 (Q): N 115.000 115.000 120.935 -5.935 RESID 149 (Q): HA 4.720 4.720 4.237 0.483 RESID 149 (Q): C 174.300 174.300 174.799 -0.499 RESID 149 (Q): CA 55.900 55.900 56.730 -0.830 RESID 149 (Q): CB 29.700 29.700 28.926 0.774 RESID 149 (Q): H 7.770 7.770 8.145 -0.375 RESID 150 (E): N 117.800 117.800 122.174 -4.374 RESID 150 (E): HA 4.470 4.470 4.716 -0.246 RESID 150 (E): C 175.800 175.800 175.472 0.328 RESID 150 (E): CA 56.300 56.300 55.133 1.167 RESID 150 (E): CB 32.400 32.400 32.309 0.091 RESID 150 (E): H 8.570 8.570 8.467 0.103 RESID 151 (E): N 119.200 119.200 122.468 -3.268 RESID 151 (E): HA 4.260 4.260 4.538 -0.278 RESID 151 (E): C 176.000 176.000 175.743 0.257 RESID 151 (E): CA 59.500 59.500 56.586 2.914 RESID 151 (E): CB 32.200 32.200 31.459 0.741 RESID 151 (E): H 8.000 8.000 8.736 -0.736 RESID 152 (C): N 122.100 122.100 118.696 3.404 RESID 152 (C): HA 5.140 5.140 4.856 0.284 RESID 152 (C): C 172.800 172.800 173.738 -0.938 RESID 152 (C): CA 54.000 54.000 57.863 -3.863 RESID 152 (C): CB 34.900 34.900 29.356 5.544 RESID 152 (C): H 9.620 9.620 8.286 1.334 RESID 153 (T): N 118.000 118.000 114.314 3.686 RESID 153 (T): HA 4.860 4.860 4.665 0.195 RESID 153 (T): C 173.000 173.000 173.075 -0.075 RESID 153 (T): CA 59.800 59.800 60.266 -0.466 RESID 153 (T): CB 72.500 72.500 71.015 1.485 RESID 153 (T): H 8.490 8.490 8.181 0.309 RESID 154 (V): N 114.900 114.900 119.918 -5.018 RESID 154 (V): HA 4.120 4.120 4.307 -0.187 RESID 154 (V): C 175.500 175.500 174.948 0.552 RESID 154 (V): CA 62.000 62.000 62.067 -0.067 RESID 154 (V): CB 33.100 33.100 32.662 0.438 RESID 154 (V): H 6.920 6.920 8.169 -1.249 RESID 155 (D): N 124.100 124.100 121.746 2.354 RESID 155 (D): HA 4.490 4.490 4.636 -0.146 RESID 155 (D): C 175.800 175.800 176.946 -1.146 RESID 155 (D): CA 55.700 55.700 53.606 2.094 RESID 155 (D): CB 42.300 42.300 42.104 0.196 RESID 155 (D): H 8.390 8.390 8.233 0.157 RESID 156 (E): N 121.000 121.000 119.065 1.935 RESID 156 (E): HA 4.170 4.170 4.196 -0.026 RESID 156 (E): C 175.400 175.400 176.975 -1.575 RESID 156 (E): CA 57.500 57.500 58.107 -0.607 RESID 156 (E): CB 31.400 31.400 29.952 1.448 RESID 156 (E): H 8.450 8.450 8.598 -0.148 N HA C CA CB H RESID 5 (D): -2.803 -0.076 0.147 1.211 2.570 -0.577 RESID 6 (R): 2.807 ----- -0.837 -0.038 0.542 0.034 RESID 7 (S): -0.723 ----- ----- 1.505 1.388 -0.209 RESID 8 (E): 0.045 0.268 -1.932 -0.037 1.290 0.339 RESID 9 (I): -5.443 0.558 -0.285 1.578 2.296 0.276 RESID 10 (A): -1.448 -0.489 0.372 0.303 1.077 -0.687 RESID 11 (G): -2.627 ----- 0.050 0.348 ----- 0.404 RESID 12 (K): 0.845 -0.012 0.998 1.862 0.325 1.039 RESID 13 (W): -1.080 -0.539 -1.275 1.810 4.035 -0.374 RESID 14 (Y): -5.459 0.319 0.717 1.071 1.341 0.534 RESID 15 (V): -2.503 -0.171 -0.097 0.014 -0.050 0.135 RESID 16 (V): -5.157 0.110 1.953 1.159 0.435 -0.335 RESID 17 (A): 1.959 0.289 -0.020 0.712 2.748 0.100 RESID 18 (L): -4.529 0.239 2.258 -0.056 3.452 0.563 RESID 19 (A): -3.981 -0.231 -1.509 2.567 0.468 -0.708 RESID 20 (S): 1.066 -0.759 -2.180 -0.671 -0.634 -1.003 RESID 21 (N): 0.121 0.302 1.520 -0.646 0.064 -0.524 RESID 22 (T): -4.256 0.324 -0.407 2.497 2.845 0.377 RESID 23 (E): -6.513 0.971 0.952 1.949 1.023 0.421 RESID 24 (F): 0.129 -0.204 -1.995 3.222 2.882 2.013 RESID 25 (F): -0.910 -0.491 -1.159 2.349 1.279 -0.381 RESID 26 (L): -2.333 -0.410 0.428 0.305 0.806 0.736 RESID 27 (R): -2.691 0.150 0.412 -0.408 1.926 -0.575 RESID 28 (E): -1.759 0.108 -0.603 -1.824 0.738 -0.180 RESID 29 (K): 0.431 -0.010 -0.370 1.128 -0.899 -0.773 RESID 30 (D): 2.008 -0.129 -0.354 0.980 -0.416 0.482 RESID 31 (K): 0.995 0.054 0.113 0.395 1.306 -0.033 RESID 32 (M): 3.166 -0.082 0.938 2.474 -1.002 -0.219 RESID 33 (K): 2.198 0.123 -3.805 1.219 4.286 0.738 RESID 34 (M): 0.031 -0.201 -1.087 2.699 2.633 0.406 RESID 35 (A): 1.158 0.169 0.048 0.541 1.368 -0.989 RESID 36 (M): 2.002 -0.014 -1.982 3.488 3.161 0.266 RESID 37 (A): 0.597 0.361 0.678 -0.607 1.532 -0.482 RESID 38 (R): 1.674 0.301 1.232 0.116 1.289 1.220 RESID 39 (I): 2.923 -0.012 0.720 1.290 0.827 0.501 RESID 40 (S): 0.539 -0.129 ----- 0.894 0.185 0.825 RESID 41 (F): 0.181 -0.117 -0.374 2.732 2.655 0.086 RESID 42 (L): 1.131 0.540 -1.116 -0.837 1.440 0.600 RESID 43 (G): 5.800 ----- -0.118 0.899 ----- 0.474 RESID 44 (E): -0.109 -0.094 0.723 0.566 1.036 0.028 RESID 45 (D): 3.062 0.055 -1.547 1.787 2.525 0.317 RESID 46 (E): -1.317 0.932 0.383 0.162 2.236 -0.876 RESID 47 (L): -0.674 -0.190 -1.012 2.385 0.362 -0.301 RESID 48 (K): 0.567 0.408 -0.236 0.535 1.431 0.604 RESID 49 (V): 0.082 -0.202 -0.052 1.598 -0.008 0.207 RESID 50 (S): 1.557 0.647 ----- 1.724 -0.163 0.215 RESID 51 (Y): -0.254 -0.161 2.829 2.098 1.107 1.218 RESID 52 (A): -1.122 0.025 -0.412 2.021 0.659 -0.773 RESID 53 (V): -0.838 0.116 0.405 1.139 2.018 1.018 RESID 54 (P): ----- 0.116 ----- 2.615 0.876 ----- RESID 55 (K): -2.566 0.210 ----- 0.747 -0.024 -0.256 RESID 56 (P): ----- -0.157 0.534 1.512 0.647 ----- RESID 57 (N): -1.080 -0.082 -0.309 1.097 1.130 0.121 RESID 58 (G): -0.459 ----- -0.414 2.275 ----- -0.283 RESID 60 (R): 4.922 -0.125 -0.216 1.200 -0.502 0.778 RESID 61 (K): 1.555 0.488 0.640 0.895 0.906 0.037 RESID 62 (W): -3.444 -0.088 -1.595 1.312 0.740 -0.840 RESID 63 (E): -2.361 1.530 1.229 0.987 2.668 0.543 RESID 64 (T): 1.373 0.514 -0.958 1.954 0.302 0.934 RESID 65 (T): -2.133 0.721 0.762 -0.478 1.587 -0.120 RESID 66 (F): -2.379 0.142 0.511 0.986 3.184 0.071 RESID 67 (K): -2.078 0.601 0.869 1.033 1.254 0.077 RESID 68 (K): 3.876 0.521 0.676 1.248 2.296 0.209 RESID 69 (T): -0.950 0.082 0.625 1.379 -0.516 0.163 RESID 70 (S): -5.215 -0.182 -0.952 1.699 1.031 -0.229 RESID 71 (D): -0.455 0.109 -0.279 -0.447 1.977 0.269 RESID 72 (D): 3.097 -0.120 0.165 2.208 1.054 0.720 RESID 73 (G): -4.732 ----- -1.539 -0.254 ----- -0.043 RESID 74 (E): -2.486 0.225 -0.949 -0.441 0.564 0.533 RESID 75 (V): 1.998 0.830 0.344 1.492 -1.880 0.334 RESID 76 (Y): 3.095 -0.056 -0.936 1.600 2.283 1.048 RESID 77 (Y): 2.415 0.301 1.048 1.611 2.704 0.091 RESID 78 (S): 7.005 0.558 -0.433 0.332 2.006 0.351 RESID 79 (E): 1.727 -0.129 0.919 0.477 0.937 0.184 RESID 80 (E): 1.865 -0.217 0.446 1.976 0.959 0.149 RESID 81 (A): -2.622 -0.141 -0.632 1.425 0.774 0.143 RESID 82 (K): 1.306 -0.020 0.588 -0.082 0.614 -0.029 RESID 83 (K): -1.103 0.291 -2.068 0.244 2.782 -0.311 RESID 84 (K): 1.888 0.198 0.650 0.796 1.103 0.479 RESID 85 (V): -2.134 -0.376 -1.094 1.961 1.834 0.847 RESID 86 (E): -2.192 0.480 0.787 0.815 1.360 0.512 RESID 87 (V): 0.642 0.099 0.986 -0.132 0.182 -0.357 RESID 88 (L): -1.760 -0.123 0.611 2.179 1.454 0.468 RESID 89 (D): -2.618 0.016 -0.030 1.101 2.711 -0.634 RESID 90 (T): 0.419 -0.813 -3.307 -0.141 -1.094 -0.218 RESID 91 (D): -5.920 0.249 0.799 0.052 0.826 -1.879 RESID 92 (Y): 0.780 -0.518 -0.839 2.948 0.305 0.832 RESID 93 (K): -2.932 0.357 -0.459 2.725 3.000 -0.317 RESID 94 (S): 6.515 0.363 ----- 2.012 3.631 2.741 RESID 95 (Y): 7.165 0.851 -0.060 2.217 1.742 1.263 RESID 96 (A): -0.513 -0.387 0.017 1.691 1.160 0.388 RESID 97 (V): -1.250 -0.110 -0.305 1.829 0.245 0.340 RESID 98 (I): 5.645 0.338 -0.192 -0.479 0.225 1.365 RESID 99 (Y): 1.092 0.432 -0.094 0.879 2.725 1.386 RESID 100 (A): 2.907 0.174 0.057 1.785 3.055 1.099 RESID 101 (T): -1.007 0.651 0.760 1.215 2.352 0.683 RESID 102 (R): -3.886 -0.079 -0.028 0.695 2.638 0.736 RESID 103 (V): -4.133 0.314 1.210 1.329 -0.323 -0.203 RESID 104 (K): 2.608 -0.081 -0.822 1.410 1.248 0.346 RESID 106 (G): 22.997 ----- ----- 1.462 ----- -0.409 RESID 107 (R): 0.329 -0.078 0.165 0.321 0.022 -0.185 RESID 108 (T): -0.197 -0.026 0.128 2.537 -0.922 0.281 RESID 109 (L): 4.161 -0.045 1.476 0.517 0.279 0.810 RESID 110 (H): -3.132 0.894 2.079 1.314 2.085 0.532 RESID 111 (M): 6.939 -0.324 -0.134 2.067 0.853 0.284 RESID 112 (M): 4.381 0.348 -0.447 1.316 2.884 0.648 RESID 113 (R): -4.618 0.235 0.314 1.095 4.457 0.877 RESID 114 (L): -4.612 -0.539 -0.250 0.929 -1.413 -1.229 RESID 115 (Y): -1.882 0.091 3.106 3.203 0.440 0.752 RESID 116 (S): -1.559 1.114 1.373 1.512 1.830 1.010 RESID 117 (R): 4.295 -0.469 -1.019 2.426 1.567 0.200 RESID 118 (S): -1.649 0.244 0.834 0.139 1.172 0.555 RESID 119 (P): ----- 0.073 -0.609 0.677 0.266 ----- RESID 120 (E): 2.182 -0.149 -0.639 0.217 -1.089 -0.020 RESID 121 (V): 5.818 -0.032 -1.383 1.135 1.040 -0.353 RESID 122 (S): 0.888 0.043 ----- 2.101 0.327 0.157 RESID 123 (P): ----- ----- -1.511 0.468 ----- ----- RESID 124 (A): 1.408 -0.038 0.858 1.433 1.046 0.485 RESID 125 (A): -0.107 0.336 -0.205 1.098 1.077 -0.697 RESID 126 (T): -1.178 0.157 -0.255 2.481 -0.749 0.300 RESID 127 (A): -1.418 -0.014 2.287 1.214 0.224 0.383 RESID 128 (I): 0.977 -0.035 0.362 2.251 2.480 -0.646 RESID 129 (F): 0.940 0.010 -0.936 1.238 1.857 0.467 RESID 130 (R): -3.251 -0.367 1.278 2.055 0.380 0.725 RESID 131 (K): 2.028 0.073 0.197 0.693 0.880 0.355 RESID 132 (L): 4.368 -0.211 0.618 0.888 1.359 1.085 RESID 133 (A): 1.187 0.461 1.100 1.694 0.052 1.523 RESID 134 (G): 1.568 ----- 1.864 1.283 ----- -0.360 RESID 135 (E): 0.965 -0.076 0.033 1.439 0.817 0.239 RESID 136 (R): 0.629 -0.233 -1.791 0.268 -1.585 -0.225 RESID 137 (N): -6.623 -0.290 -0.647 1.826 0.476 -0.768 RESID 138 (Y): 1.962 0.457 0.788 1.530 -2.258 -0.015 RESID 139 (T): 4.076 0.244 0.277 2.971 -0.255 -0.206 RESID 140 (D): -5.963 0.141 0.809 1.670 2.183 -0.040 RESID 141 (E): -3.094 0.204 -1.563 0.920 0.809 0.463 RESID 142 (M): 2.017 0.115 -3.184 -0.301 -0.421 0.141 RESID 143 (V): -1.353 0.359 1.746 2.418 0.197 -0.901 RESID 144 (A): -1.803 0.038 -0.030 0.749 2.297 1.205 RESID 145 (M): -3.305 0.485 2.099 -1.912 -3.770 0.079 RESID 146 (L): -1.556 -0.351 -0.116 2.604 -2.380 -0.298 RESID 147 (P): ----- -0.044 -0.363 1.230 0.325 ----- RESID 148 (R): 2.942 0.095 -1.207 1.031 2.749 0.063 RESID 149 (Q): -5.935 0.483 -0.499 -0.830 0.774 -0.375 RESID 150 (E): -4.374 -0.246 0.328 1.167 0.091 0.103 RESID 151 (E): -3.268 -0.278 0.257 2.914 0.741 -0.736 RESID 152 (C): 3.404 0.284 -0.938 -3.863 5.544 1.334 RESID 153 (T): 3.686 0.195 -0.075 -0.466 1.485 0.309 RESID 154 (V): -5.018 -0.187 0.552 -0.067 0.438 -1.249 RESID 155 (D): 2.354 -0.146 -1.146 2.094 0.196 0.157 RESID 156 (E): 1.935 -0.026 -1.575 -0.607 1.448 -0.148 DATA CS_STAT_INFO N RMS: 3.572 ppm Count: 145 Average Difference: -0.018 +/- 3.584 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 147 Average Difference: -0.107 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 143 Average Difference: 0.044 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 151 Average Difference: -1.112 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.754 ppm Count: 144 Average Difference: -1.081 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 145 Average Difference: -0.189 +/- 0.657 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 176.054 -0.254 RESID 4 (P): CA 64.300 64.300 62.260 2.040 RESID 4 (P): CB 33.000 33.000 32.570 0.430 RESID 5 (D): N 119.400 119.400 120.352 -0.952 RESID 5 (D): HA 4.510 4.510 4.628 -0.118 RESID 5 (D): C 177.100 177.100 177.348 -0.248 RESID 5 (D): CA 54.800 54.800 53.495 1.305 RESID 5 (D): CB 42.400 42.400 39.471 2.929 RESID 5 (D): H 8.090 8.090 8.535 -0.445 RESID 6 (R): N 124.800 124.800 123.634 1.166 RESID 6 (R): C 177.300 177.300 177.618 -0.318 RESID 6 (R): CA 59.000 59.000 59.261 -0.261 RESID 6 (R): CB 30.500 30.500 29.475 1.025 RESID 6 (R): H 8.590 8.590 8.015 0.575 RESID 7 (S): N 113.800 113.800 114.166 -0.366 RESID 7 (S): CA 62.400 62.400 60.949 1.451 RESID 7 (S): CB 63.800 63.800 62.697 1.103 RESID 7 (S): H 8.240 8.240 8.512 -0.272 RESID 8 (E): N 120.200 120.200 120.192 0.008 RESID 8 (E): HA 4.330 4.330 4.147 0.183 RESID 8 (E): C 177.100 177.100 178.324 -1.224 RESID 8 (E): CA 58.700 58.700 58.728 -0.028 RESID 8 (E): CB 30.900 30.900 29.528 1.372 RESID 8 (E): H 8.030 8.030 7.554 0.476 RESID 9 (I): N 112.800 112.800 118.188 -5.388 RESID 9 (I): HA 4.350 4.350 3.795 0.555 RESID 9 (I): C 175.000 175.000 175.230 -0.230 RESID 9 (I): CA 63.400 63.400 61.848 1.552 RESID 9 (I): CB 40.000 40.000 38.061 1.939 RESID 9 (I): H 7.530 7.530 7.294 0.236 RESID 10 (A): N 120.400 120.400 121.847 -1.447 RESID 10 (A): HA 4.070 4.070 4.510 -0.440 RESID 10 (A): C 177.500 177.500 177.114 0.386 RESID 10 (A): CA 54.000 54.000 53.753 0.247 RESID 10 (A): CB 20.400 20.400 19.268 1.132 RESID 10 (A): H 7.410 7.410 8.104 -0.694 RESID 11 (G): N 108.300 108.300 110.837 -2.537 RESID 11 (G): C 173.700 173.700 173.634 0.066 RESID 11 (G): CA 45.300 45.300 44.906 0.394 RESID 11 (G): H 8.780 8.780 8.318 0.462 RESID 12 (K): N 122.300 122.300 121.220 1.080 RESID 12 (K): HA 4.830 4.830 4.826 0.004 RESID 12 (K): C 175.900 175.900 174.482 1.418 RESID 12 (K): CA 58.300 58.300 56.517 1.783 RESID 12 (K): CB 35.000 35.000 34.626 0.374 RESID 12 (K): H 8.740 8.740 7.655 1.085 RESID 13 (W): N 126.000 126.000 126.864 -0.864 RESID 13 (W): HA 4.630 4.630 5.150 -0.520 RESID 13 (W): C 173.300 173.300 174.532 -1.232 RESID 13 (W): CA 57.700 57.700 55.864 1.836 RESID 13 (W): CB 35.400 35.400 31.672 3.728 RESID 13 (W): H 9.440 9.440 9.706 -0.266 RESID 14 (Y): N 118.300 118.300 123.668 -5.368 RESID 14 (Y): HA 5.050 5.050 4.742 0.308 RESID 14 (Y): C 175.400 175.400 174.859 0.541 RESID 14 (Y): CA 58.800 58.800 57.830 0.970 RESID 14 (Y): CB 41.500 41.500 40.034 1.466 RESID 14 (Y): H 9.370 9.370 8.841 0.529 RESID 15 (V): N 124.200 124.200 126.744 -2.544 RESID 15 (V): HA 4.040 4.040 4.293 -0.253 RESID 15 (V): C 175.500 175.500 175.787 -0.287 RESID 15 (V): CA 62.700 62.700 62.845 -0.145 RESID 15 (V): CB 32.400 32.400 32.462 -0.062 RESID 15 (V): H 9.000 9.000 9.239 -0.239 RESID 16 (V): N 114.600 114.600 119.995 -5.395 RESID 16 (V): HA 4.650 4.650 4.602 0.048 RESID 16 (V): C 175.900 175.900 173.983 1.917 RESID 16 (V): CA 62.200 62.200 61.034 1.166 RESID 16 (V): CB 33.600 33.600 33.136 0.464 RESID 16 (V): H 8.420 8.420 8.842 -0.422 RESID 17 (A): N 122.900 122.900 120.985 1.915 RESID 17 (A): HA 5.270 5.270 5.032 0.238 RESID 17 (A): C 174.200 174.200 174.233 -0.033 RESID 17 (A): CA 53.100 53.100 52.363 0.737 RESID 17 (A): CB 24.100 24.100 21.417 2.683 RESID 17 (A): H 7.590 7.590 7.513 0.078 RESID 18 (L): N 118.000 118.000 122.679 -4.679 RESID 18 (L): HA 5.440 5.440 5.279 0.161 RESID 18 (L): C 176.100 176.100 173.968 2.132 RESID 18 (L): CA 54.000 54.000 53.937 0.063 RESID 18 (L): CB 49.800 49.800 46.422 3.378 RESID 18 (L): H 8.570 8.570 8.021 0.549 RESID 19 (A): N 120.300 120.300 124.553 -4.253 RESID 19 (A): HA 5.430 5.430 5.606 -0.176 RESID 19 (A): C 174.400 174.400 175.930 -1.530 RESID 19 (A): CA 52.700 52.700 50.141 2.559 RESID 19 (A): CB 23.100 23.100 22.685 0.415 RESID 19 (A): H 8.360 8.360 9.081 -0.721 RESID 20 (S): N 114.200 114.200 113.063 1.137 RESID 20 (S): HA 3.890 3.890 4.717 -0.827 RESID 20 (S): C 170.700 170.700 173.110 -2.410 RESID 20 (S): CA 57.200 57.200 57.344 -0.144 RESID 20 (S): CB 64.200 64.200 65.237 -1.037 RESID 20 (S): H 7.450 7.450 8.300 -0.850 RESID 21 (N): N 117.500 117.500 117.667 -0.167 RESID 21 (N): HA 5.220 5.220 4.990 0.230 RESID 21 (N): C 176.500 176.500 175.010 1.490 RESID 21 (N): CA 52.500 52.500 53.400 -0.900 RESID 21 (N): CB 40.300 40.300 40.077 0.223 RESID 21 (N): H 7.980 7.980 8.644 -0.664 RESID 22 (T): N 112.100 112.100 117.463 -5.363 RESID 22 (T): HA 4.420 4.420 4.187 0.233 RESID 22 (T): C 174.800 174.800 174.689 0.111 RESID 22 (T): CA 63.200 63.200 60.541 2.659 RESID 22 (T): CB 71.800 71.800 69.337 2.463 RESID 22 (T): H 8.140 8.140 7.508 0.632 RESID 23 (E): N 122.700 122.700 129.860 -7.160 RESID 23 (E): HA 4.750 4.750 3.810 0.940 RESID 23 (E): C 178.800 178.800 177.746 1.054 RESID 23 (E): CA 61.300 61.300 59.496 1.804 RESID 23 (E): CB 30.300 30.300 29.249 1.051 RESID 23 (E): H 8.980 8.980 8.672 0.308 RESID 24 (F): N 118.200 118.200 118.555 -0.355 RESID 24 (F): HA 3.980 3.980 4.225 -0.245 RESID 24 (F): C 175.900 175.900 177.767 -1.867 RESID 24 (F): CA 62.900 62.900 59.620 3.280 RESID 24 (F): CB 40.700 40.700 37.605 3.095 RESID 24 (F): H 8.610 8.610 6.612 1.998 RESID 25 (F): N 119.000 119.000 119.799 -0.799 RESID 25 (F): HA 3.840 3.840 4.344 -0.504 RESID 25 (F): C 176.500 176.500 177.592 -1.092 RESID 25 (F): CA 62.800 62.800 60.721 2.079 RESID 25 (F): CB 40.400 40.400 39.091 1.309 RESID 25 (F): H 7.730 7.730 8.151 -0.421 RESID 26 (L): N 115.900 115.900 118.359 -2.459 RESID 26 (L): HA 3.730 3.730 4.182 -0.452 RESID 26 (L): C 179.200 179.200 178.807 0.393 RESID 26 (L): CA 58.700 58.700 58.342 0.358 RESID 26 (L): CB 42.000 42.000 41.240 0.760 RESID 26 (L): H 8.380 8.380 7.639 0.741 RESID 27 (R): N 116.900 116.900 119.664 -2.764 RESID 27 (R): HA 4.110 4.110 3.985 0.125 RESID 27 (R): C 178.400 178.400 178.101 0.299 RESID 27 (R): CA 59.200 59.200 59.524 -0.324 RESID 27 (R): CB 32.100 32.100 30.336 1.764 RESID 27 (R): H 7.720 7.720 8.302 -0.582 RESID 28 (E): N 116.000 116.000 117.325 -1.325 RESID 28 (E): HA 4.360 4.360 4.288 0.072 RESID 28 (E): C 178.200 178.200 178.807 -0.607 RESID 28 (E): CA 56.700 56.700 58.531 -1.831 RESID 28 (E): CB 30.900 30.900 30.066 0.834 RESID 28 (E): H 7.660 7.660 7.860 -0.200 RESID 29 (K): N 120.700 120.700 119.906 0.794 RESID 29 (K): HA 4.140 4.140 4.175 -0.035 RESID 29 (K): C 177.900 177.900 177.989 -0.089 RESID 29 (K): CA 59.900 59.900 58.503 1.397 RESID 29 (K): CB 31.400 31.400 32.270 -0.870 RESID 29 (K): H 7.910 7.910 8.755 -0.845 RESID 30 (D): N 118.800 118.800 117.108 1.692 RESID 30 (D): HA 4.390 4.390 4.548 -0.158 RESID 30 (D): C 177.000 177.000 177.241 -0.241 RESID 30 (D): CA 57.200 57.200 56.087 1.113 RESID 30 (D): CB 40.600 40.600 41.059 -0.459 RESID 30 (D): H 8.390 8.390 7.901 0.489 RESID 31 (K): N 118.000 118.000 117.131 0.869 RESID 31 (K): HA 4.390 4.390 4.346 0.044 RESID 31 (K): C 177.200 177.200 177.134 0.066 RESID 31 (K): CA 57.000 57.000 56.614 0.386 RESID 31 (K): CB 34.200 34.200 32.890 1.310 RESID 31 (K): H 8.110 8.110 8.146 -0.036 RESID 32 (M): N 120.300 120.300 117.440 2.860 RESID 32 (M): HA 4.520 4.520 4.645 -0.125 RESID 32 (M): C 176.200 176.200 175.537 0.663 RESID 32 (M): CA 58.000 58.000 55.529 2.471 RESID 32 (M): CB 33.500 33.500 34.126 -0.626 RESID 32 (M): H 7.240 7.240 7.559 -0.319 RESID 33 (K): N 120.200 120.200 118.118 2.082 RESID 33 (K): HA 4.700 4.700 4.613 0.087 RESID 33 (K): C 173.000 173.000 176.885 -3.885 RESID 33 (K): CA 56.100 56.100 54.862 1.238 RESID 33 (K): CB 39.100 39.100 35.567 3.533 RESID 33 (K): H 8.560 8.560 8.228 0.332 RESID 34 (M): N 118.300 118.300 117.968 0.332 RESID 34 (M): HA 4.080 4.080 4.369 -0.289 RESID 34 (M): C 173.800 173.800 174.949 -1.149 RESID 34 (M): CA 59.500 59.500 56.993 2.507 RESID 34 (M): CB 35.700 35.700 33.067 2.633 RESID 34 (M): H 8.370 8.370 8.154 0.216 RESID 35 (A): N 126.000 126.000 124.806 1.194 RESID 35 (A): HA 5.260 5.260 5.296 -0.036 RESID 35 (A): C 176.100 176.100 176.446 -0.346 RESID 35 (A): CA 50.600 50.600 50.246 0.354 RESID 35 (A): CB 23.800 23.800 22.455 1.345 RESID 35 (A): H 7.360 7.360 8.605 -1.245 RESID 36 (M): N 117.100 117.100 114.957 2.143 RESID 36 (M): HA 5.280 5.280 5.389 -0.109 RESID 36 (M): C 172.600 172.600 174.472 -1.872 RESID 36 (M): CA 56.100 56.100 53.123 2.977 RESID 36 (M): CB 39.600 39.600 36.405 3.195 RESID 36 (M): H 8.920 8.920 9.005 -0.085 RESID 37 (A): N 121.700 121.700 121.152 0.548 RESID 37 (A): HA 5.430 5.430 4.943 0.487 RESID 37 (A): C 175.400 175.400 174.634 0.766 RESID 37 (A): CA 51.200 51.200 51.858 -0.658 RESID 37 (A): CB 24.400 24.400 22.842 1.558 RESID 37 (A): H 8.980 8.980 9.242 -0.262 RESID 38 (R): N 120.400 120.400 118.558 1.842 RESID 38 (R): HA 5.150 5.150 4.785 0.365 RESID 38 (R): C 174.900 174.900 173.598 1.302 RESID 38 (R): CA 55.200 55.200 55.038 0.162 RESID 38 (R): CB 34.600 34.600 33.327 1.273 RESID 38 (R): H 9.180 9.180 7.918 1.262 RESID 39 (I): N 126.000 126.000 123.033 2.967 RESID 39 (I): HA 4.920 4.920 4.937 -0.017 RESID 39 (I): C 175.100 175.100 174.286 0.814 RESID 39 (I): CA 60.200 60.200 58.848 1.352 RESID 39 (I): CB 41.400 41.400 40.578 0.822 RESID 39 (I): H 8.930 8.930 8.395 0.535 RESID 40 (S): N 121.700 121.700 120.624 1.076 RESID 40 (S): HA 4.630 4.630 4.622 0.008 RESID 40 (S): CA 57.900 57.900 57.070 0.830 RESID 40 (S): CB 66.300 66.300 66.210 0.090 RESID 40 (S): H 8.780 8.780 7.903 0.877 RESID 41 (F): N 122.300 122.300 121.985 0.315 RESID 41 (F): HA 4.650 4.650 4.718 -0.068 RESID 41 (F): C 175.900 175.900 176.050 -0.150 RESID 41 (F): CA 60.100 60.100 57.628 2.472 RESID 41 (F): CB 40.700 40.700 38.141 2.559 RESID 41 (F): H 9.080 9.080 8.934 0.146 RESID 42 (L): N 125.100 125.100 123.988 1.112 RESID 42 (L): HA 4.630 4.630 4.099 0.531 RESID 42 (L): C 176.400 176.400 177.549 -1.149 RESID 42 (L): CA 55.500 55.500 56.288 -0.788 RESID 42 (L): CB 43.800 43.800 42.366 1.434 RESID 42 (L): H 8.540 8.540 7.946 0.594 RESID 43 (G): N 108.700 108.700 103.151 5.549 RESID 43 (G): C 173.700 173.700 174.060 -0.360 RESID 43 (G): CA 45.900 45.900 44.972 0.928 RESID 43 (G): H 8.310 8.310 7.895 0.415 RESID 44 (E): N 120.300 120.300 120.422 -0.122 RESID 44 (E): HA 4.110 4.110 4.178 -0.068 RESID 44 (E): C 177.200 177.200 176.647 0.553 RESID 44 (E): CA 59.600 59.600 59.149 0.451 RESID 44 (E): CB 30.800 30.800 29.687 1.113 RESID 44 (E): H 8.900 8.900 8.831 0.069 RESID 45 (D): N 115.200 115.200 113.187 2.013 RESID 45 (D): HA 4.870 4.870 4.784 0.086 RESID 45 (D): C 174.500 174.500 175.864 -1.364 RESID 45 (D): CA 54.800 54.800 53.492 1.308 RESID 45 (D): CB 42.700 42.700 40.629 2.071 RESID 45 (D): H 8.500 8.500 8.239 0.261 RESID 46 (E): N 117.800 117.800 119.321 -1.521 RESID 46 (E): HA 5.570 5.570 4.707 0.863 RESID 46 (E): C 174.800 174.800 174.194 0.606 RESID 46 (E): CA 56.300 56.300 56.191 0.109 RESID 46 (E): CB 35.000 35.000 32.971 2.029 RESID 46 (E): H 7.450 7.450 8.374 -0.924 RESID 47 (L): N 124.200 124.200 124.781 -0.581 RESID 47 (L): HA 4.880 4.880 5.049 -0.169 RESID 47 (L): C 173.900 173.900 174.843 -0.943 RESID 47 (L): CA 55.300 55.300 53.003 2.297 RESID 47 (L): CB 46.100 46.100 45.853 0.247 RESID 47 (L): H 9.160 9.160 9.475 -0.315 RESID 48 (K): N 123.800 123.800 123.266 0.534 RESID 48 (K): HA 4.950 4.950 4.511 0.439 RESID 48 (K): C 174.300 174.300 174.455 -0.155 RESID 48 (K): CA 56.000 56.000 55.512 0.488 RESID 48 (K): CB 35.800 35.800 34.282 1.518 RESID 48 (K): H 9.020 9.020 8.431 0.589 RESID 49 (V): N 126.600 126.600 126.356 0.244 RESID 49 (V): HA 4.610 4.610 4.778 -0.168 RESID 49 (V): C 173.800 173.800 173.782 0.018 RESID 49 (V): CA 61.300 61.300 59.648 1.652 RESID 49 (V): CB 35.300 35.300 35.282 0.018 RESID 49 (V): H 8.920 8.920 8.564 0.356 RESID 50 (S): N 120.900 120.900 119.620 1.280 RESID 50 (S): HA 4.860 4.860 4.198 0.662 RESID 50 (S): CA 57.300 57.300 55.502 1.798 RESID 50 (S): CB 65.100 65.100 65.320 -0.220 RESID 50 (S): H 8.360 8.360 8.292 0.068 RESID 51 (Y): N 122.000 122.000 123.458 -1.458 RESID 51 (Y): HA 4.850 4.850 4.945 -0.095 RESID 51 (Y): C 176.800 176.800 174.088 2.712 RESID 51 (Y): CA 58.200 58.200 55.889 2.311 RESID 51 (Y): CB 42.600 42.600 41.174 1.426 RESID 51 (Y): H 8.990 8.990 7.761 1.230 RESID 52 (A): N 124.000 124.000 125.424 -1.424 RESID 52 (A): HA 4.870 4.870 4.877 -0.007 RESID 52 (A): C 174.800 174.800 175.157 -0.357 RESID 52 (A): CA 53.000 53.000 50.992 2.008 RESID 52 (A): CB 21.800 21.800 21.131 0.669 RESID 52 (A): H 8.640 8.640 9.449 -0.809 RESID 53 (V): N 124.300 124.300 124.766 -0.466 RESID 53 (V): HA 4.770 4.770 4.717 0.053 RESID 53 (V): C 174.200 174.200 173.863 0.337 RESID 53 (V): CA 59.300 59.300 58.403 0.897 RESID 53 (V): CB 36.500 36.500 34.910 1.590 RESID 53 (V): H 9.120 9.120 8.100 1.020 RESID 54 (P): HA 4.700 4.700 4.617 0.083 RESID 54 (P): CA 64.700 64.700 62.056 2.644 RESID 54 (P): CB 32.900 32.900 32.380 0.520 RESID 55 (K): N 121.100 121.100 122.633 -1.533 RESID 55 (K): HA 4.930 4.930 4.704 0.226 RESID 55 (K): CA 54.600 54.600 54.378 0.222 RESID 55 (K): CB 33.400 33.400 33.295 0.105 RESID 55 (K): H 8.040 8.040 8.256 -0.216 RESID 56 (P): HA 4.280 4.280 4.256 0.024 RESID 56 (P): C 177.200 177.200 176.817 0.383 RESID 56 (P): CA 66.400 66.400 64.976 1.424 RESID 56 (P): CB 32.300 32.300 31.775 0.525 RESID 57 (N): N 114.200 114.200 115.032 -0.832 RESID 57 (N): HA 4.720 4.720 4.763 -0.043 RESID 57 (N): C 174.900 174.900 175.302 -0.402 RESID 57 (N): CA 54.000 54.000 52.709 1.292 RESID 57 (N): CB 39.300 39.300 38.608 0.692 RESID 57 (N): H 8.370 8.370 8.054 0.316 RESID 58 (G): N 106.500 106.500 106.886 -0.386 RESID 58 (G): C 172.000 172.000 172.878 -0.878 RESID 58 (G): CA 47.000 47.000 44.654 2.346 RESID 58 (G): H 7.810 7.810 8.410 -0.600 RESID 60 (R): N 132.300 132.300 127.407 4.893 RESID 60 (R): HA 4.580 4.580 4.691 -0.111 RESID 60 (R): C 174.000 174.000 174.200 -0.200 RESID 60 (R): CA 56.500 56.500 55.326 1.174 RESID 60 (R): CB 32.400 32.400 32.536 -0.136 RESID 60 (R): H 9.120 9.120 8.345 0.775 RESID 61 (K): N 126.200 126.200 125.082 1.118 RESID 61 (K): HA 5.520 5.520 5.041 0.479 RESID 61 (K): C 175.900 175.900 175.087 0.813 RESID 61 (K): CA 56.100 56.100 55.190 0.910 RESID 61 (K): CB 36.100 36.100 35.274 0.826 RESID 61 (K): H 8.500 8.500 8.458 0.042 RESID 62 (W): N 121.900 121.900 125.357 -3.457 RESID 62 (W): HA 4.860 4.860 4.947 -0.087 RESID 62 (W): C 171.900 171.900 173.599 -1.699 RESID 62 (W): CA 57.700 57.700 56.381 1.319 RESID 62 (W): CB 31.300 31.300 30.511 0.789 RESID 62 (W): H 8.070 8.070 8.894 -0.824 RESID 63 (E): N 117.100 117.100 119.850 -2.750 RESID 63 (E): HA 5.610 5.610 4.057 1.553 RESID 63 (E): C 175.500 175.500 174.215 1.285 RESID 63 (E): CA 55.200 55.200 54.279 0.921 RESID 63 (E): CB 35.100 35.100 32.387 2.713 RESID 63 (E): H 8.450 8.450 7.899 0.551 RESID 64 (T): N 117.400 117.400 115.539 1.861 RESID 64 (T): HA 4.600 4.600 4.104 0.496 RESID 64 (T): C 171.800 171.800 172.473 -0.673 RESID 64 (T): CA 63.000 63.000 61.000 2.000 RESID 64 (T): CB 72.700 72.700 72.332 0.368 RESID 64 (T): H 8.980 8.980 8.035 0.945 RESID 65 (T): N 119.100 119.100 120.567 -1.467 RESID 65 (T): HA 5.260 5.260 4.550 0.710 RESID 65 (T): C 173.700 173.700 172.980 0.720 RESID 65 (T): CA 62.300 62.300 62.766 -0.466 RESID 65 (T): CB 71.100 71.100 69.601 1.499 RESID 65 (T): H 8.380 8.380 8.402 -0.022 RESID 66 (F): N 123.400 123.400 125.606 -2.206 RESID 66 (F): HA 4.830 4.830 4.706 0.124 RESID 66 (F): C 174.200 174.200 173.703 0.497 RESID 66 (F): CA 58.100 58.100 56.998 1.102 RESID 66 (F): CB 45.600 45.600 42.424 3.176 RESID 66 (F): H 9.590 9.590 9.521 0.069 RESID 67 (K): N 119.700 119.700 121.818 -2.118 RESID 67 (K): HA 5.520 5.520 4.932 0.588 RESID 67 (K): C 176.500 176.500 175.565 0.935 RESID 67 (K): CA 55.500 55.500 54.444 1.056 RESID 67 (K): CB 37.300 37.300 36.139 1.161 RESID 67 (K): H 8.880 8.880 8.705 0.175 RESID 68 (K): N 129.100 129.100 125.147 3.953 RESID 68 (K): HA 4.880 4.880 4.389 0.491 RESID 68 (K): C 177.400 177.400 176.686 0.714 RESID 68 (K): CA 58.700 58.700 57.407 1.293 RESID 68 (K): CB 35.300 35.300 33.003 2.297 RESID 68 (K): H 8.850 8.850 8.640 0.210 RESID 69 (T): N 118.500 118.500 119.258 -0.758 RESID 69 (T): HA 4.710 4.710 4.608 0.102 RESID 69 (T): C 174.600 174.600 174.178 0.422 RESID 69 (T): CA 61.900 61.900 60.590 1.310 RESID 69 (T): CB 70.800 70.800 71.057 -0.257 RESID 69 (T): H 8.720 8.720 8.577 0.143 RESID 70 (S): N 111.800 111.800 116.900 -5.100 RESID 70 (S): HA 4.420 4.420 4.628 -0.207 RESID 70 (S): C 174.500 174.500 175.326 -0.826 RESID 70 (S): CA 59.300 59.300 57.671 1.629 RESID 70 (S): CB 64.400 64.400 63.088 1.312 RESID 70 (S): H 8.350 8.350 8.566 -0.216 RESID 71 (D): N 121.100 121.100 122.314 -1.214 RESID 71 (D): HA 4.380 4.380 4.267 0.113 RESID 71 (D): C 175.600 175.600 175.969 -0.369 RESID 71 (D): CA 56.100 56.100 56.574 -0.474 RESID 71 (D): CB 43.000 43.000 41.102 1.898 RESID 71 (D): H 7.960 7.960 7.619 0.341 RESID 72 (D): N 121.000 121.000 117.529 3.471 RESID 72 (D): HA 4.450 4.450 4.566 -0.116 RESID 72 (D): C 175.900 175.900 175.819 0.081 RESID 72 (D): CA 56.100 56.100 54.047 2.053 RESID 72 (D): CB 42.100 42.100 40.638 1.462 RESID 72 (D): H 8.500 8.500 7.852 0.648 RESID 73 (G): N 109.100 109.100 113.881 -4.781 RESID 73 (G): C 172.800 172.800 174.293 -1.493 RESID 73 (G): CA 45.500 45.500 45.728 -0.228 RESID 73 (G): H 8.200 8.200 8.187 0.013 RESID 74 (E): N 123.300 123.300 125.775 -2.475 RESID 74 (E): HA 4.770 4.770 4.549 0.221 RESID 74 (E): C 173.600 173.600 174.552 -0.952 RESID 74 (E): CA 55.400 55.400 55.814 -0.414 RESID 74 (E): CB 30.600 30.600 30.066 0.534 RESID 74 (E): H 8.780 8.780 8.245 0.535 RESID 75 (V): N 123.500 123.500 121.602 1.898 RESID 75 (V): HA 5.040 5.040 4.203 0.837 RESID 75 (V): C 174.100 174.100 173.832 0.268 RESID 75 (V): CA 62.500 62.500 61.049 1.451 RESID 75 (V): CB 34.000 34.000 35.879 -1.879 RESID 75 (V): H 7.870 7.870 7.585 0.285 RESID 76 (Y): N 125.000 125.000 122.258 2.742 RESID 76 (Y): HA 5.240 5.240 5.344 -0.104 RESID 76 (Y): C 174.300 174.300 175.481 -1.181 RESID 76 (Y): CA 57.800 57.800 56.330 1.470 RESID 76 (Y): CB 43.700 43.700 41.362 2.338 RESID 76 (Y): H 9.360 9.360 8.360 1.000 RESID 77 (Y): N 120.500 120.500 118.108 2.392 RESID 77 (Y): HA 5.880 5.880 5.421 0.459 RESID 77 (Y): C 174.600 174.600 173.516 1.084 RESID 77 (Y): CA 58.000 58.000 56.285 1.715 RESID 77 (Y): CB 44.600 44.600 41.809 2.791 RESID 77 (Y): H 9.480 9.480 9.356 0.124 RESID 78 (S): N 125.100 125.100 118.975 6.125 RESID 78 (S): HA 4.830 4.830 4.285 0.545 RESID 78 (S): C 174.300 174.300 174.139 0.161 RESID 78 (S): CA 55.600 55.600 55.352 0.248 RESID 78 (S): CB 64.400 64.400 62.992 1.408 RESID 78 (S): H 8.570 8.570 8.144 0.426 RESID 79 (E): N 130.000 130.000 127.431 2.569 RESID 79 (E): HA 3.980 3.980 4.118 -0.138 RESID 79 (E): C 178.600 178.600 177.688 0.912 RESID 79 (E): CA 60.100 60.100 59.594 0.506 RESID 79 (E): CB 30.500 30.500 29.469 1.031 RESID 79 (E): H 8.670 8.670 8.620 0.050 RESID 80 (E): N 118.900 118.900 116.538 2.362 RESID 80 (E): HA 4.000 4.000 4.220 -0.220 RESID 80 (E): C 177.700 177.700 177.000 0.700 RESID 80 (E): CA 60.000 60.000 57.986 2.014 RESID 80 (E): CB 30.500 30.500 29.348 1.152 RESID 80 (E): H 8.560 8.560 8.430 0.130 RESID 81 (A): N 117.600 117.600 120.436 -2.836 RESID 81 (A): HA 4.390 4.390 4.500 -0.110 RESID 81 (A): C 176.000 176.000 176.801 -0.801 RESID 81 (A): CA 52.400 52.400 51.005 1.395 RESID 81 (A): CB 20.600 20.600 19.853 0.747 RESID 81 (A): H 7.410 7.410 7.237 0.173 RESID 82 (K): N 118.300 118.300 117.115 1.185 RESID 82 (K): HA 3.870 3.870 3.886 -0.016 RESID 82 (K): C 175.100 175.100 174.487 0.613 RESID 82 (K): CA 57.200 57.200 57.285 -0.085 RESID 82 (K): CB 30.300 30.300 29.646 0.654 RESID 82 (K): H 7.830 7.830 7.895 -0.065 RESID 83 (K): N 118.400 118.400 119.888 -1.488 RESID 83 (K): HA 5.440 5.440 5.233 0.207 RESID 83 (K): C 172.400 172.400 174.786 -2.386 RESID 83 (K): CA 55.500 55.500 55.353 0.147 RESID 83 (K): CB 40.100 40.100 37.081 3.019 RESID 83 (K): H 7.150 7.150 7.381 -0.231 RESID 84 (K): N 130.000 130.000 126.965 3.035 RESID 84 (K): HA 5.680 5.680 5.621 0.059 RESID 84 (K): C 174.900 174.900 174.756 0.144 RESID 84 (K): CA 55.700 55.700 54.791 0.909 RESID 84 (K): CB 38.000 38.000 36.486 1.514 RESID 84 (K): H 9.540 9.540 8.971 0.569 RESID 85 (V): N 121.100 121.100 119.730 1.370 RESID 85 (V): HA 4.980 4.980 5.273 -0.293 RESID 85 (V): C 173.000 173.000 174.612 -1.612 RESID 85 (V): CA 61.400 61.400 59.591 1.809 RESID 85 (V): CB 36.700 36.700 34.963 1.737 RESID 85 (V): H 9.510 9.510 8.719 0.791 RESID 86 (E): N 123.700 123.700 126.028 -2.328 RESID 86 (E): HA 5.320 5.320 4.834 0.486 RESID 86 (E): C 175.800 175.800 175.000 0.800 RESID 86 (E): CA 54.700 54.700 53.992 0.708 RESID 86 (E): CB 34.200 34.200 32.812 1.388 RESID 86 (E): H 8.830 8.830 8.305 0.525 RESID 87 (V): N 125.400 125.400 124.840 0.560 RESID 87 (V): HA 4.170 4.170 4.084 0.086 RESID 87 (V): C 176.000 176.000 175.013 0.987 RESID 87 (V): CA 63.500 63.500 63.538 -0.039 RESID 87 (V): CB 32.000 32.000 31.794 0.206 RESID 87 (V): H 8.760 8.760 9.091 -0.331 RESID 88 (L): N 128.000 128.000 130.178 -2.178 RESID 88 (L): HA 4.390 4.390 4.560 -0.170 RESID 88 (L): C 177.200 177.200 176.591 0.609 RESID 88 (L): CA 57.000 57.000 55.461 1.539 RESID 88 (L): CB 44.200 44.200 42.887 1.313 RESID 88 (L): H 8.990 8.990 8.544 0.446 RESID 89 (D): N 113.900 113.900 116.475 -2.575 RESID 89 (D): HA 4.780 4.780 4.757 0.023 RESID 89 (D): C 173.900 173.900 173.942 -0.042 RESID 89 (D): CA 55.900 55.900 54.801 1.099 RESID 89 (D): CB 46.600 46.600 43.915 2.685 RESID 89 (D): H 7.140 7.140 7.748 -0.608 RESID 90 (T): N 119.500 119.500 118.794 0.706 RESID 90 (T): HA 3.800 3.800 4.638 -0.838 RESID 90 (T): C 169.800 169.800 173.062 -3.262 RESID 90 (T): CA 61.500 61.500 61.742 -0.242 RESID 90 (T): CB 69.200 69.200 70.281 -1.081 RESID 90 (T): H 8.070 8.070 8.300 -0.230 RESID 91 (D): N 122.400 122.400 128.437 -6.037 RESID 91 (D): HA 4.850 4.850 4.631 0.219 RESID 91 (D): C 176.800 176.800 175.954 0.846 RESID 91 (D): CA 53.900 53.900 54.123 -0.223 RESID 91 (D): CB 41.900 41.900 41.220 0.680 RESID 91 (D): H 6.790 6.790 8.600 -1.810 RESID 92 (Y): N 115.100 115.100 114.668 0.432 RESID 92 (Y): HA 3.510 3.510 4.029 -0.519 RESID 92 (Y): C 173.900 173.900 174.403 -0.503 RESID 92 (Y): CA 62.300 62.300 59.519 2.781 RESID 92 (Y): CB 36.600 36.600 36.312 0.288 RESID 92 (Y): H 9.420 9.420 8.476 0.944 RESID 93 (K): N 112.300 112.300 114.736 -2.436 RESID 93 (K): HA 4.670 4.670 4.348 0.322 RESID 93 (K): C 175.600 175.600 175.762 -0.162 RESID 93 (K): CA 59.500 59.500 56.607 2.893 RESID 93 (K): CB 37.800 37.800 35.066 2.734 RESID 93 (K): H 8.080 8.080 8.342 -0.262 RESID 94 (S): N 120.300 120.300 113.833 6.467 RESID 94 (S): HA 4.820 4.820 4.506 0.314 RESID 94 (S): CA 61.200 61.200 59.040 2.160 RESID 94 (S): CB 68.800 68.800 65.670 3.130 RESID 94 (S): H 11.420 11.420 8.439 2.981 RESID 95 (Y): N 122.700 122.700 115.789 6.911 RESID 95 (Y): HA 6.150 6.150 5.214 0.936 RESID 95 (Y): C 173.500 173.500 173.523 -0.023 RESID 95 (Y): CA 58.600 58.600 56.400 2.200 RESID 95 (Y): CB 42.600 42.600 40.816 1.784 RESID 95 (Y): H 8.490 8.490 7.089 1.401 RESID 96 (A): N 120.900 120.900 120.805 0.095 RESID 96 (A): HA 4.550 4.550 4.920 -0.370 RESID 96 (A): C 174.700 174.700 174.823 -0.123 RESID 96 (A): CA 53.500 53.500 51.834 1.667 RESID 96 (A): CB 23.700 23.700 22.772 0.928 RESID 96 (A): H 9.010 9.010 8.609 0.401 RESID 97 (V): N 121.700 121.700 122.882 -1.182 RESID 97 (V): HA 5.020 5.020 5.110 -0.090 RESID 97 (V): C 174.300 174.300 174.609 -0.309 RESID 97 (V): CA 63.200 63.200 61.404 1.796 RESID 97 (V): CB 33.600 33.600 33.292 0.308 RESID 97 (V): H 9.310 9.310 8.871 0.439 RESID 98 (I): N 129.600 129.600 123.916 5.684 RESID 98 (I): HA 5.050 5.050 4.623 0.427 RESID 98 (I): C 174.000 174.000 174.238 -0.238 RESID 98 (I): CA 59.200 59.200 59.733 -0.533 RESID 98 (I): CB 42.700 42.700 42.441 0.260 RESID 98 (I): H 9.550 9.550 8.237 1.313 RESID 99 (Y): N 128.100 128.100 126.645 1.455 RESID 99 (Y): HA 5.260 5.260 4.806 0.454 RESID 99 (Y): C 173.700 173.700 174.142 -0.442 RESID 99 (Y): CA 57.700 57.700 57.232 0.468 RESID 99 (Y): CB 42.200 42.200 39.510 2.690 RESID 99 (Y): H 9.550 9.550 8.130 1.420 RESID 100 (A): N 134.400 134.400 131.032 3.368 RESID 100 (A): HA 5.720 5.720 5.633 0.087 RESID 100 (A): C 175.500 175.500 175.753 -0.253 RESID 100 (A): CA 51.400 51.400 49.771 1.629 RESID 100 (A): CB 24.900 24.900 22.037 2.863 RESID 100 (A): H 9.610 9.610 8.634 0.976 RESID 101 (T): N 116.200 116.200 116.963 -0.763 RESID 101 (T): HA 5.450 5.450 4.820 0.630 RESID 101 (T): C 173.600 173.600 172.779 0.821 RESID 101 (T): CA 62.000 62.000 61.324 0.676 RESID 101 (T): CB 73.100 73.100 71.351 1.749 RESID 101 (T): H 9.430 9.430 8.669 0.761 RESID 102 (R): N 125.700 125.700 129.398 -3.698 RESID 102 (R): HA 5.210 5.210 5.197 0.013 RESID 102 (R): C 173.900 173.900 173.981 -0.081 RESID 102 (R): CA 55.500 55.500 54.709 0.791 RESID 102 (R): CB 36.100 36.100 33.055 3.045 RESID 102 (R): H 8.970 8.970 8.148 0.822 RESID 103 (V): N 122.100 122.100 126.983 -4.883 RESID 103 (V): HA 4.770 4.770 4.438 0.332 RESID 103 (V): C 175.700 175.700 174.731 0.969 RESID 103 (V): CA 62.400 62.400 60.997 1.403 RESID 103 (V): CB 33.400 33.400 33.902 -0.502 RESID 103 (V): H 7.870 7.870 8.032 -0.162 RESID 104 (K): N 130.100 130.100 127.806 2.294 RESID 104 (K): HA 4.460 4.460 4.554 -0.094 RESID 104 (K): C 175.400 175.400 175.917 -0.517 RESID 104 (K): CA 56.000 56.000 54.447 1.553 RESID 104 (K): CB 36.400 36.400 33.956 2.444 RESID 104 (K): H 8.980 8.980 8.424 0.556 RESID 106 (G): N 136.200 136.200 113.220 22.980 RESID 106 (G): CA 46.400 46.400 44.897 1.503 RESID 106 (G): H 8.330 8.330 8.733 -0.403 RESID 107 (R): N 121.300 121.300 120.946 0.354 RESID 107 (R): HA 4.670 4.670 4.723 -0.053 RESID 107 (R): C 174.500 174.500 174.243 0.257 RESID 107 (R): CA 55.400 55.400 55.111 0.289 RESID 107 (R): CB 33.200 33.200 33.163 0.037 RESID 107 (R): H 7.880 7.880 8.026 -0.146 RESID 108 (T): N 118.800 118.800 118.874 -0.074 RESID 108 (T): HA 4.490 4.490 4.408 0.082 RESID 108 (T): C 173.400 173.400 173.053 0.347 RESID 108 (T): CA 64.100 64.100 61.445 2.655 RESID 108 (T): CB 69.800 69.800 70.632 -0.832 RESID 108 (T): H 8.650 8.650 8.314 0.336 RESID 109 (L): N 128.900 128.900 124.244 4.656 RESID 109 (L): HA 4.730 4.730 4.529 0.201 RESID 109 (L): C 175.700 175.700 174.000 1.700 RESID 109 (L): CA 54.300 54.300 53.657 0.643 RESID 109 (L): CB 46.500 46.500 46.160 0.340 RESID 109 (L): H 9.220 9.220 8.040 1.180 RESID 110 (H): N 116.200 116.200 121.103 -4.903 RESID 110 (H): HA 6.040 6.040 5.230 0.810 RESID 110 (H): C 175.300 175.300 174.057 1.243 RESID 110 (H): CA 55.300 55.300 55.080 0.220 RESID 110 (H): CB 34.500 34.500 33.164 1.335 RESID 110 (H): H 8.490 8.490 8.355 0.135 RESID 111 (M): N 123.400 123.400 116.729 6.671 RESID 111 (M): HA 4.550 4.550 4.909 -0.359 RESID 111 (M): C 174.000 174.000 173.837 0.163 RESID 111 (M): CA 56.600 56.600 54.574 2.026 RESID 111 (M): CB 37.800 37.800 36.816 0.984 RESID 111 (M): H 9.090 9.090 8.966 0.124 RESID 112 (M): N 122.900 122.900 118.419 4.481 RESID 112 (M): HA 5.670 5.670 5.224 0.446 RESID 112 (M): C 175.400 175.400 175.788 -0.388 RESID 112 (M): CA 55.100 55.100 53.815 1.285 RESID 112 (M): CB 37.200 37.200 34.328 2.872 RESID 112 (M): H 9.120 9.120 8.507 0.613 RESID 113 (R): N 119.500 119.500 124.180 -4.680 RESID 113 (R): HA 5.050 5.050 4.838 0.212 RESID 113 (R): C 173.800 173.800 173.481 0.319 RESID 113 (R): CA 56.000 56.000 54.893 1.107 RESID 113 (R): CB 38.600 38.600 34.160 4.440 RESID 113 (R): H 9.390 9.390 8.566 0.824 RESID 114 (L): N 124.400 124.400 128.969 -4.569 RESID 114 (L): HA 5.030 5.030 5.542 -0.512 RESID 114 (L): C 174.200 174.200 174.438 -0.238 RESID 114 (L): CA 54.100 54.100 53.235 0.865 RESID 114 (L): CB 43.900 43.900 45.388 -1.488 RESID 114 (L): H 8.020 8.020 9.234 -1.214 RESID 115 (Y): N 126.000 126.000 127.555 -1.555 RESID 115 (Y): HA 5.800 5.800 5.698 0.102 RESID 115 (Y): C 176.500 176.500 173.478 3.022 RESID 115 (Y): CA 58.000 58.000 54.905 3.095 RESID 115 (Y): CB 42.900 42.900 42.422 0.478 RESID 115 (Y): H 9.540 9.540 8.725 0.815 RESID 116 (S): N 113.200 113.200 115.600 -2.400 RESID 116 (S): HA 5.840 5.840 4.588 1.252 RESID 116 (S): C 175.400 175.400 173.932 1.468 RESID 116 (S): CA 56.600 56.600 54.796 1.804 RESID 116 (S): CB 67.700 67.700 65.365 2.335 RESID 116 (S): H 9.930 9.930 8.882 1.048 RESID 117 (R): N 130.500 130.500 124.913 5.587 RESID 117 (R): HA 3.680 3.680 4.162 -0.482 RESID 117 (R): C 175.400 175.400 176.372 -0.972 RESID 117 (R): CA 58.300 58.300 56.057 2.243 RESID 117 (R): CB 32.500 32.500 30.826 1.674 RESID 117 (R): H 8.350 8.350 8.165 0.185 RESID 118 (S): N 111.300 111.300 113.049 -1.749 RESID 118 (S): HA 4.990 4.990 5.031 -0.041 RESID 118 (S): C 173.400 173.400 172.885 0.515 RESID 118 (S): CA 54.800 54.800 54.431 0.369 RESID 118 (S): CB 65.800 65.800 64.540 1.260 RESID 118 (S): H 7.980 7.980 7.537 0.443 RESID 119 (P): HA 3.970 3.970 3.437 0.533 RESID 119 (P): C 175.500 175.500 176.163 -0.663 RESID 119 (P): CA 65.100 65.100 64.464 0.636 RESID 119 (P): CB 32.200 32.200 31.731 0.469 RESID 120 (E): N 117.500 117.500 114.952 2.548 RESID 120 (E): HA 4.260 4.260 4.319 -0.059 RESID 120 (E): C 174.500 174.500 174.891 -0.391 RESID 120 (E): CA 55.800 55.800 55.463 0.337 RESID 120 (E): CB 29.700 29.700 30.735 -1.035 RESID 120 (E): H 7.410 7.410 7.397 0.013 RESID 121 (V): N 124.900 124.900 118.745 6.155 RESID 121 (V): HA 4.140 4.140 4.229 -0.089 RESID 121 (V): C 174.400 174.400 175.968 -1.568 RESID 121 (V): CA 61.700 61.700 60.617 1.083 RESID 121 (V): CB 34.100 34.100 32.726 1.374 RESID 121 (V): H 7.900 7.900 8.240 -0.340 RESID 122 (S): N 124.500 124.500 123.144 1.356 RESID 122 (S): HA 4.750 4.750 4.731 0.019 RESID 122 (S): CA 57.300 57.300 54.715 2.585 RESID 122 (S): CB 64.500 64.500 63.940 0.561 RESID 122 (S): H 8.680 8.680 8.426 0.254 RESID 123 (P): C 175.600 175.600 177.063 -1.463 RESID 123 (P): CA 65.900 65.900 65.350 0.550 RESID 124 (A): N 120.100 120.100 118.709 1.391 RESID 124 (A): HA 4.070 4.070 4.094 -0.024 RESID 124 (A): C 179.900 179.900 179.039 0.861 RESID 124 (A): CA 55.800 55.800 54.408 1.392 RESID 124 (A): CB 19.100 19.100 18.038 1.062 RESID 124 (A): H 8.030 8.030 7.503 0.527 RESID 125 (A): N 121.100 121.100 121.143 -0.043 RESID 125 (A): HA 3.430 3.430 3.053 0.377 RESID 125 (A): C 179.200 179.200 179.396 -0.196 RESID 125 (A): CA 55.600 55.600 54.465 1.135 RESID 125 (A): CB 19.200 19.200 18.095 1.105 RESID 125 (A): H 7.510 7.510 8.178 -0.668 RESID 126 (T): N 113.200 113.200 114.269 -1.069 RESID 126 (T): HA 4.150 4.150 3.987 0.163 RESID 126 (T): C 176.100 176.100 176.331 -0.231 RESID 126 (T): CA 68.900 68.900 66.357 2.543 RESID 126 (T): CB 67.700 67.700 68.432 -0.732 RESID 126 (T): H 7.820 7.820 7.495 0.325 RESID 127 (A): N 123.100 123.100 124.554 -1.454 RESID 127 (A): HA 4.080 4.080 4.085 -0.005 RESID 127 (A): C 181.100 181.100 178.802 2.298 RESID 127 (A): CA 56.200 56.200 54.988 1.212 RESID 127 (A): CB 18.700 18.700 18.467 0.233 RESID 127 (A): H 7.900 7.900 7.526 0.374 RESID 128 (I): N 120.900 120.900 119.877 1.023 RESID 128 (I): HA 3.740 3.740 3.772 -0.032 RESID 128 (I): C 177.300 177.300 176.947 0.353 RESID 128 (I): CA 65.600 65.600 63.399 2.201 RESID 128 (I): CB 39.400 39.400 36.927 2.473 RESID 128 (I): H 7.640 7.640 8.352 -0.712 RESID 129 (F): N 120.300 120.300 119.340 0.960 RESID 129 (F): HA 4.010 4.010 4.004 0.006 RESID 129 (F): C 176.100 176.100 177.055 -0.955 RESID 129 (F): CA 63.300 63.300 62.078 1.222 RESID 129 (F): CB 40.900 40.900 39.041 1.859 RESID 129 (F): H 8.250 8.250 7.753 0.497 RESID 130 (R): N 116.300 116.300 119.349 -3.049 RESID 130 (R): HA 3.560 3.560 3.983 -0.423 RESID 130 (R): C 179.400 179.400 178.273 1.127 RESID 130 (R): CA 61.100 61.100 59.145 1.955 RESID 130 (R): CB 30.600 30.600 30.332 0.268 RESID 130 (R): H 8.650 8.650 7.926 0.724 RESID 131 (K): N 122.200 122.200 119.485 2.715 RESID 131 (K): HA 4.030 4.030 3.915 0.115 RESID 131 (K): C 179.300 179.300 179.189 0.111 RESID 131 (K): CA 60.500 60.500 59.757 0.743 RESID 131 (K): CB 33.200 33.200 32.230 0.970 RESID 131 (K): H 8.020 8.020 7.711 0.309 RESID 132 (L): N 120.300 120.300 116.362 3.938 RESID 132 (L): HA 3.930 3.930 4.130 -0.200 RESID 132 (L): C 179.600 179.600 178.936 0.664 RESID 132 (L): CA 58.600 58.600 57.634 0.966 RESID 132 (L): CB 42.500 42.500 41.071 1.429 RESID 132 (L): H 8.450 8.450 7.349 1.101 RESID 133 (A): N 122.400 122.400 121.225 1.175 RESID 133 (A): HA 3.970 3.970 3.510 0.460 RESID 133 (A): C 180.400 180.400 179.320 1.080 RESID 133 (A): CA 56.000 56.000 54.330 1.671 RESID 133 (A): CB 16.900 16.900 16.871 0.029 RESID 133 (A): H 8.750 8.750 7.258 1.492 RESID 134 (G): N 107.400 107.400 105.805 1.595 RESID 134 (G): C 178.200 178.200 176.351 1.849 RESID 134 (G): CA 48.100 48.100 46.822 1.278 RESID 134 (G): H 8.130 8.130 8.470 -0.340 RESID 135 (E): N 121.900 121.900 120.944 0.956 RESID 135 (E): HA 4.050 4.050 4.126 -0.076 RESID 135 (E): C 177.400 177.400 177.371 0.029 RESID 135 (E): CA 59.300 59.300 57.856 1.444 RESID 135 (E): CB 30.400 30.400 29.577 0.823 RESID 135 (E): H 7.730 7.730 7.484 0.246 RESID 136 (R): N 118.000 118.000 117.321 0.679 RESID 136 (R): HA 4.150 4.150 4.364 -0.214 RESID 136 (R): C 173.500 173.500 175.280 -1.780 RESID 136 (R): CA 55.800 55.800 55.597 0.202 RESID 136 (R): CB 28.900 28.900 30.506 -1.606 RESID 136 (R): H 7.130 7.130 7.386 -0.256 RESID 137 (N): N 109.600 109.600 116.157 -6.557 RESID 137 (N): HA 4.150 4.150 4.458 -0.308 RESID 137 (N): C 174.200 174.200 174.850 -0.650 RESID 137 (N): CA 56.000 56.000 54.459 1.541 RESID 137 (N): CB 37.200 37.200 36.566 0.634 RESID 137 (N): H 7.560 7.560 8.324 -0.764 RESID 138 (Y): N 118.600 118.600 116.437 2.163 RESID 138 (Y): HA 5.290 5.290 4.835 0.455 RESID 138 (Y): C 175.900 175.900 175.178 0.722 RESID 138 (Y): CA 57.700 57.700 56.002 1.698 RESID 138 (Y): CB 37.600 37.600 39.892 -2.292 RESID 138 (Y): H 8.020 8.020 8.018 0.002 RESID 139 (T): N 115.000 115.000 110.882 4.118 RESID 139 (T): HA 4.420 4.420 4.174 0.246 RESID 139 (T): C 175.500 175.500 175.217 0.283 RESID 139 (T): CA 61.400 61.400 58.421 2.979 RESID 139 (T): CB 71.400 71.400 71.643 -0.243 RESID 139 (T): H 7.740 7.740 7.936 -0.196 RESID 140 (D): N 117.900 117.900 123.801 -5.901 RESID 140 (D): HA 4.260 4.260 4.116 0.144 RESID 140 (D): C 178.400 178.400 177.570 0.830 RESID 140 (D): CA 59.000 59.000 57.358 1.642 RESID 140 (D): CB 41.800 41.800 39.632 2.168 RESID 140 (D): H 8.630 8.630 8.670 -0.040 RESID 141 (E): N 116.800 116.800 119.929 -3.129 RESID 141 (E): HA 4.270 4.270 4.070 0.200 RESID 141 (E): C 176.200 176.200 177.794 -1.594 RESID 141 (E): CA 59.100 59.100 58.191 0.909 RESID 141 (E): CB 30.100 30.100 29.293 0.807 RESID 141 (E): H 8.500 8.500 8.025 0.475 RESID 142 (M): N 117.400 117.400 115.404 1.996 RESID 142 (M): HA 4.490 4.490 4.380 0.110 RESID 142 (M): C 172.900 172.900 176.092 -3.192 RESID 142 (M): CA 57.100 57.100 57.471 -0.371 RESID 142 (M): CB 33.400 33.400 33.839 -0.439 RESID 142 (M): H 7.960 7.960 7.826 0.134 RESID 143 (V): N 116.800 116.800 118.013 -1.213 RESID 143 (V): HA 4.790 4.790 4.434 0.356 RESID 143 (V): C 175.600 175.600 173.865 1.735 RESID 143 (V): CA 62.200 62.200 59.757 2.443 RESID 143 (V): CB 34.500 34.500 34.322 0.178 RESID 143 (V): H 7.120 7.120 7.996 -0.876 RESID 144 (A): N 131.000 131.000 132.803 -1.803 RESID 144 (A): HA 4.810 4.810 4.772 0.038 RESID 144 (A): C 175.800 175.800 175.690 0.110 RESID 144 (A): CA 51.500 51.500 50.755 0.745 RESID 144 (A): CB 22.600 22.600 20.403 2.197 RESID 144 (A): H 9.600 9.600 8.402 1.198 RESID 145 (M): N 122.400 122.400 125.370 -2.970 RESID 145 (M): HA 4.890 4.890 4.424 0.466 RESID 145 (M): C 176.900 176.900 174.760 2.140 RESID 145 (M): CA 54.000 54.000 55.940 -1.940 RESID 145 (M): CB 30.100 30.100 33.904 -3.804 RESID 145 (M): H 8.630 8.630 8.519 0.111 RESID 146 (L): N 125.400 125.400 126.799 -1.399 RESID 146 (L): HA 4.540 4.540 4.894 -0.354 RESID 146 (L): C 174.500 174.500 174.563 -0.063 RESID 146 (L): CA 53.900 53.900 51.282 2.618 RESID 146 (L): CB 42.800 42.800 45.294 -2.494 RESID 146 (L): H 7.880 7.880 8.336 -0.456 RESID 147 (P): HA 4.580 4.580 4.619 -0.039 RESID 147 (P): C 176.200 176.200 176.716 -0.516 RESID 147 (P): CA 63.300 63.300 62.076 1.224 RESID 147 (P): CB 33.600 33.600 33.309 0.291 RESID 148 (R): N 120.700 120.700 117.286 3.414 RESID 148 (R): HA 4.270 4.270 3.967 0.303 RESID 148 (R): C 175.500 175.500 176.017 -0.517 RESID 148 (R): CA 58.300 58.300 57.467 0.833 RESID 148 (R): CB 32.400 32.400 30.038 2.361 RESID 148 (R): H 8.540 8.540 8.425 0.115 RESID 149 (Q): N 115.000 115.000 120.143 -5.143 RESID 149 (Q): HA 4.720 4.720 4.172 0.548 RESID 149 (Q): C 174.300 174.300 174.943 -0.643 RESID 149 (Q): CA 55.900 55.900 57.072 -1.172 RESID 149 (Q): CB 29.700 29.700 28.565 1.135 RESID 149 (Q): H 7.770 7.770 8.133 -0.363 RESID 150 (E): N 117.800 117.800 121.542 -3.742 RESID 150 (E): HA 4.470 4.470 4.743 -0.273 RESID 150 (E): C 175.800 175.800 175.311 0.489 RESID 150 (E): CA 56.300 56.300 54.936 1.364 RESID 150 (E): CB 32.400 32.400 32.557 -0.157 RESID 150 (E): H 8.570 8.570 8.439 0.131 RESID 151 (E): N 119.200 119.200 122.838 -3.638 RESID 151 (E): HA 4.260 4.260 4.596 -0.336 RESID 151 (E): C 176.000 176.000 175.758 0.242 RESID 151 (E): CA 59.500 59.500 57.145 2.356 RESID 151 (E): CB 32.200 32.200 31.370 0.830 RESID 151 (E): H 8.000 8.000 8.883 -0.883 RESID 152 (C): N 122.100 122.100 119.471 2.629 RESID 152 (C): HA 5.140 5.140 4.855 0.285 RESID 152 (C): C 172.800 172.800 173.740 -0.940 RESID 152 (C): CA 54.000 54.000 58.161 -4.161 RESID 152 (C): CB 34.900 34.900 28.938 5.962 RESID 152 (C): H 9.620 9.620 8.350 1.270 RESID 153 (T): N 118.000 118.000 115.350 2.650 RESID 153 (T): HA 4.860 4.860 4.499 0.361 RESID 153 (T): C 173.000 173.000 173.640 -0.640 RESID 153 (T): CA 59.800 59.800 60.967 -1.167 RESID 153 (T): CB 72.500 72.500 70.989 1.511 RESID 153 (T): H 8.490 8.490 8.045 0.445 RESID 154 (V): N 114.900 114.900 118.779 -3.879 RESID 154 (V): HA 4.120 4.120 4.234 -0.114 RESID 154 (V): C 175.500 175.500 175.451 0.049 RESID 154 (V): CA 62.000 62.000 62.088 -0.088 RESID 154 (V): CB 33.100 33.100 32.582 0.518 RESID 154 (V): H 6.920 6.920 8.037 -1.117 RESID 155 (D): N 124.100 124.100 122.181 1.919 RESID 155 (D): HA 4.490 4.490 4.638 -0.148 RESID 155 (D): C 175.800 175.800 177.182 -1.382 RESID 155 (D): CA 55.700 55.700 53.975 1.725 RESID 155 (D): CB 42.300 42.300 42.068 0.232 RESID 155 (D): H 8.390 8.390 8.345 0.045 RESID 156 (E): N 121.000 121.000 119.658 1.342 RESID 156 (E): HA 4.170 4.170 4.200 -0.030 RESID 156 (E): C 175.400 175.400 177.058 -1.658 RESID 156 (E): CA 57.500 57.500 57.841 -0.341 RESID 156 (E): CB 31.400 31.400 30.091 1.309 RESID 156 (E): H 8.450 8.450 8.555 -0.105 N HA C CA CB H RESID 5 (D): -0.952 -0.118 -0.248 1.305 2.929 -0.445 RESID 6 (R): 1.166 ----- -0.318 -0.261 1.025 0.575 RESID 7 (S): -0.366 ----- ----- 1.451 1.103 -0.272 RESID 8 (E): 0.008 0.183 -1.224 -0.028 1.372 0.476 RESID 9 (I): -5.388 0.555 -0.230 1.552 1.939 0.236 RESID 10 (A): -1.447 -0.440 0.386 0.247 1.132 -0.694 RESID 11 (G): -2.537 ----- 0.066 0.394 ----- 0.462 RESID 12 (K): 1.080 0.004 1.418 1.783 0.374 1.085 RESID 13 (W): -0.864 -0.520 -1.232 1.836 3.728 -0.266 RESID 14 (Y): -5.368 0.308 0.541 0.970 1.466 0.529 RESID 15 (V): -2.544 -0.253 -0.287 -0.145 -0.062 -0.239 RESID 16 (V): -5.395 0.048 1.917 1.166 0.464 -0.422 RESID 17 (A): 1.915 0.238 -0.033 0.737 2.683 0.078 RESID 18 (L): -4.679 0.161 2.132 0.063 3.378 0.549 RESID 19 (A): -4.253 -0.176 -1.530 2.559 0.415 -0.721 RESID 20 (S): 1.137 -0.827 -2.410 -0.144 -1.037 -0.850 RESID 21 (N): -0.167 0.230 1.490 -0.900 0.223 -0.664 RESID 22 (T): -5.363 0.233 0.111 2.659 2.463 0.632 RESID 23 (E): -7.160 0.940 1.054 1.804 1.051 0.308 RESID 24 (F): -0.355 -0.245 -1.867 3.280 3.095 1.998 RESID 25 (F): -0.799 -0.504 -1.092 2.079 1.309 -0.421 RESID 26 (L): -2.459 -0.452 0.393 0.358 0.760 0.741 RESID 27 (R): -2.764 0.125 0.299 -0.324 1.764 -0.582 RESID 28 (E): -1.325 0.072 -0.607 -1.831 0.834 -0.200 RESID 29 (K): 0.794 -0.035 -0.089 1.397 -0.870 -0.845 RESID 30 (D): 1.692 -0.158 -0.241 1.113 -0.459 0.489 RESID 31 (K): 0.869 0.044 0.066 0.386 1.310 -0.036 RESID 32 (M): 2.860 -0.125 0.663 2.471 -0.626 -0.319 RESID 33 (K): 2.082 0.087 -3.885 1.238 3.533 0.332 RESID 34 (M): 0.332 -0.289 -1.149 2.507 2.633 0.216 RESID 35 (A): 1.194 -0.036 -0.346 0.354 1.345 -1.245 RESID 36 (M): 2.143 -0.109 -1.872 2.977 3.195 -0.085 RESID 37 (A): 0.548 0.487 0.766 -0.658 1.558 -0.262 RESID 38 (R): 1.842 0.365 1.302 0.162 1.273 1.262 RESID 39 (I): 2.967 -0.017 0.814 1.352 0.822 0.535 RESID 40 (S): 1.076 0.008 ----- 0.830 0.090 0.877 RESID 41 (F): 0.315 -0.068 -0.150 2.472 2.559 0.146 RESID 42 (L): 1.112 0.531 -1.149 -0.788 1.434 0.594 RESID 43 (G): 5.549 ----- -0.360 0.928 ----- 0.415 RESID 44 (E): -0.122 -0.068 0.553 0.451 1.113 0.069 RESID 45 (D): 2.013 0.086 -1.364 1.308 2.071 0.261 RESID 46 (E): -1.521 0.863 0.606 0.109 2.029 -0.924 RESID 47 (L): -0.581 -0.169 -0.943 2.297 0.247 -0.315 RESID 48 (K): 0.534 0.439 -0.155 0.488 1.518 0.589 RESID 49 (V): 0.244 -0.168 0.018 1.652 0.018 0.356 RESID 50 (S): 1.280 0.662 ----- 1.798 -0.220 0.068 RESID 51 (Y): -1.458 -0.095 2.712 2.311 1.426 1.230 RESID 52 (A): -1.424 -0.007 -0.357 2.008 0.669 -0.809 RESID 53 (V): -0.466 0.053 0.337 0.897 1.590 1.020 RESID 54 (P): ----- 0.083 ----- 2.644 0.520 ----- RESID 55 (K): -1.533 0.226 ----- 0.222 0.105 -0.216 RESID 56 (P): ----- 0.024 0.383 1.424 0.525 ----- RESID 57 (N): -0.832 -0.043 -0.402 1.292 0.692 0.316 RESID 58 (G): -0.386 ----- -0.878 2.346 ----- -0.600 RESID 60 (R): 4.893 -0.111 -0.200 1.174 -0.136 0.775 RESID 61 (K): 1.118 0.479 0.813 0.910 0.826 0.042 RESID 62 (W): -3.457 -0.087 -1.699 1.319 0.789 -0.824 RESID 63 (E): -2.750 1.553 1.285 0.921 2.713 0.551 RESID 64 (T): 1.861 0.496 -0.673 2.000 0.368 0.945 RESID 65 (T): -1.467 0.710 0.720 -0.466 1.499 -0.022 RESID 66 (F): -2.206 0.124 0.497 1.102 3.176 0.069 RESID 67 (K): -2.118 0.588 0.935 1.056 1.161 0.175 RESID 68 (K): 3.953 0.491 0.714 1.293 2.297 0.210 RESID 69 (T): -0.758 0.102 0.422 1.310 -0.257 0.143 RESID 70 (S): -5.100 -0.207 -0.826 1.629 1.312 -0.216 RESID 71 (D): -1.214 0.113 -0.369 -0.474 1.898 0.341 RESID 72 (D): 3.471 -0.116 0.081 2.053 1.462 0.648 RESID 73 (G): -4.781 ----- -1.493 -0.228 ----- 0.013 RESID 74 (E): -2.475 0.221 -0.952 -0.414 0.534 0.535 RESID 75 (V): 1.898 0.837 0.268 1.451 -1.879 0.285 RESID 76 (Y): 2.742 -0.104 -1.181 1.470 2.338 1.000 RESID 77 (Y): 2.392 0.459 1.084 1.715 2.791 0.124 RESID 78 (S): 6.125 0.545 0.161 0.248 1.408 0.426 RESID 79 (E): 2.569 -0.138 0.912 0.506 1.031 0.050 RESID 80 (E): 2.362 -0.220 0.700 2.014 1.152 0.130 RESID 81 (A): -2.836 -0.110 -0.801 1.395 0.747 0.173 RESID 82 (K): 1.185 -0.016 0.613 -0.085 0.654 -0.065 RESID 83 (K): -1.488 0.207 -2.386 0.147 3.019 -0.231 RESID 84 (K): 3.035 0.059 0.144 0.909 1.514 0.569 RESID 85 (V): 1.370 -0.293 -1.612 1.809 1.737 0.791 RESID 86 (E): -2.328 0.486 0.800 0.708 1.388 0.525 RESID 87 (V): 0.560 0.086 0.987 -0.039 0.206 -0.331 RESID 88 (L): -2.178 -0.170 0.609 1.539 1.313 0.446 RESID 89 (D): -2.575 0.023 -0.042 1.099 2.685 -0.608 RESID 90 (T): 0.706 -0.838 -3.262 -0.242 -1.081 -0.230 RESID 91 (D): -6.037 0.219 0.846 -0.223 0.680 -1.810 RESID 92 (Y): 0.432 -0.519 -0.503 2.781 0.288 0.944 RESID 93 (K): -2.436 0.322 -0.162 2.893 2.734 -0.262 RESID 94 (S): 6.467 0.314 ----- 2.160 3.130 2.981 RESID 95 (Y): 6.911 0.936 -0.023 2.200 1.784 1.401 RESID 96 (A): 0.095 -0.370 -0.123 1.667 0.928 0.401 RESID 97 (V): -1.182 -0.090 -0.309 1.796 0.308 0.439 RESID 98 (I): 5.684 0.427 -0.238 -0.533 0.260 1.313 RESID 99 (Y): 1.455 0.454 -0.442 0.468 2.690 1.420 RESID 100 (A): 3.368 0.087 -0.253 1.629 2.863 0.976 RESID 101 (T): -0.763 0.630 0.821 0.676 1.749 0.761 RESID 102 (R): -3.698 0.013 -0.081 0.791 3.045 0.822 RESID 103 (V): -4.883 0.332 0.969 1.403 -0.502 -0.162 RESID 104 (K): 2.294 -0.094 -0.517 1.553 2.444 0.556 RESID 106 (G): 22.980 ----- ----- 1.503 ----- -0.403 RESID 107 (R): 0.354 -0.053 0.257 0.289 0.037 -0.146 RESID 108 (T): -0.074 0.082 0.347 2.655 -0.832 0.336 RESID 109 (L): 4.656 0.201 1.700 0.643 0.340 1.180 RESID 110 (H): -4.903 0.810 1.243 0.220 1.335 0.135 RESID 111 (M): 6.671 -0.359 0.163 2.026 0.984 0.124 RESID 112 (M): 4.481 0.446 -0.388 1.285 2.872 0.613 RESID 113 (R): -4.680 0.212 0.319 1.107 4.440 0.824 RESID 114 (L): -4.569 -0.512 -0.238 0.865 -1.488 -1.214 RESID 115 (Y): -1.555 0.102 3.022 3.095 0.478 0.815 RESID 116 (S): -2.400 1.252 1.468 1.804 2.335 1.048 RESID 117 (R): 5.587 -0.482 -0.972 2.243 1.674 0.185 RESID 118 (S): -1.749 -0.041 0.515 0.369 1.260 0.443 RESID 119 (P): ----- 0.533 -0.663 0.636 0.469 ----- RESID 120 (E): 2.548 -0.059 -0.391 0.337 -1.035 0.013 RESID 121 (V): 6.155 -0.089 -1.568 1.083 1.374 -0.340 RESID 122 (S): 1.356 0.019 ----- 2.585 0.561 0.254 RESID 123 (P): ----- ----- -1.463 0.550 ----- ----- RESID 124 (A): 1.391 -0.024 0.861 1.392 1.062 0.527 RESID 125 (A): -0.043 0.377 -0.196 1.135 1.105 -0.668 RESID 126 (T): -1.069 0.163 -0.231 2.543 -0.732 0.325 RESID 127 (A): -1.454 -0.005 2.298 1.212 0.233 0.374 RESID 128 (I): 1.023 -0.032 0.353 2.201 2.473 -0.712 RESID 129 (F): 0.960 0.006 -0.955 1.222 1.859 0.497 RESID 130 (R): -3.049 -0.423 1.127 1.955 0.268 0.724 RESID 131 (K): 2.715 0.115 0.111 0.743 0.970 0.309 RESID 132 (L): 3.938 -0.200 0.664 0.966 1.429 1.101 RESID 133 (A): 1.175 0.460 1.080 1.671 0.029 1.492 RESID 134 (G): 1.595 ----- 1.849 1.278 ----- -0.340 RESID 135 (E): 0.956 -0.076 0.029 1.444 0.823 0.246 RESID 136 (R): 0.679 -0.214 -1.780 0.202 -1.606 -0.256 RESID 137 (N): -6.557 -0.308 -0.650 1.541 0.634 -0.764 RESID 138 (Y): 2.163 0.455 0.722 1.698 -2.292 0.002 RESID 139 (T): 4.118 0.246 0.283 2.979 -0.243 -0.196 RESID 140 (D): -5.901 0.144 0.830 1.642 2.168 -0.040 RESID 141 (E): -3.129 0.200 -1.594 0.909 0.807 0.475 RESID 142 (M): 1.996 0.110 -3.192 -0.371 -0.439 0.134 RESID 143 (V): -1.213 0.356 1.735 2.443 0.178 -0.876 RESID 144 (A): -1.803 0.038 0.110 0.745 2.197 1.198 RESID 145 (M): -2.970 0.466 2.140 -1.940 -3.804 0.111 RESID 146 (L): -1.399 -0.354 -0.063 2.618 -2.494 -0.456 RESID 147 (P): ----- -0.039 -0.516 1.224 0.291 ----- RESID 148 (R): 3.414 0.303 -0.517 0.833 2.361 0.115 RESID 149 (Q): -5.143 0.548 -0.643 -1.172 1.135 -0.363 RESID 150 (E): -3.742 -0.273 0.489 1.364 -0.157 0.131 RESID 151 (E): -3.638 -0.336 0.242 2.356 0.830 -0.883 RESID 152 (C): 2.629 0.285 -0.940 -4.161 5.962 1.270 RESID 153 (T): 2.650 0.361 -0.640 -1.167 1.511 0.445 RESID 154 (V): -3.879 -0.114 0.049 -0.088 0.518 -1.117 RESID 155 (D): 1.919 -0.148 -1.382 1.725 0.232 0.045 RESID 156 (E): 1.342 -0.030 -1.658 -0.341 1.309 -0.105 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 145 Average Difference: -0.048 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 147 Average Difference: -0.111 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 143 Average Difference: 0.049 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 151 Average Difference: -1.072 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.736 ppm Count: 144 Average Difference: -1.079 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 145 Average Difference: -0.192 +/- 0.672 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 176.098 -0.298 RESID 4 (P): CA 64.300 64.300 62.338 1.962 RESID 4 (P): CB 33.000 33.000 32.606 0.394 RESID 5 (D): N 119.400 119.400 120.711 -1.311 RESID 5 (D): HA 4.510 4.510 4.626 -0.116 RESID 5 (D): C 177.100 177.100 177.398 -0.298 RESID 5 (D): CA 54.800 54.800 53.630 1.170 RESID 5 (D): CB 42.400 42.400 41.346 1.054 RESID 5 (D): H 8.090 8.090 8.471 -0.381 RESID 6 (R): N 124.800 124.800 125.576 -0.776 RESID 6 (R): C 177.300 177.300 178.237 -0.937 RESID 6 (R): CA 59.000 59.000 58.832 0.168 RESID 6 (R): CB 30.500 30.500 30.004 0.496 RESID 6 (R): H 8.590 8.590 8.553 0.037 RESID 7 (S): N 113.800 113.800 115.275 -1.475 RESID 7 (S): CA 62.400 62.400 61.217 1.183 RESID 7 (S): CB 63.800 63.800 62.797 1.003 RESID 7 (S): H 8.240 8.240 8.458 -0.218 RESID 8 (E): N 120.200 120.200 120.393 -0.193 RESID 8 (E): HA 4.330 4.330 4.118 0.212 RESID 8 (E): C 177.100 177.100 177.739 -0.639 RESID 8 (E): CA 58.700 58.700 58.713 -0.013 RESID 8 (E): CB 30.900 30.900 29.513 1.387 RESID 8 (E): H 8.030 8.030 7.557 0.473 RESID 9 (I): N 112.800 112.800 116.672 -3.872 RESID 9 (I): HA 4.350 4.350 3.786 0.564 RESID 9 (I): C 175.000 175.000 175.483 -0.483 RESID 9 (I): CA 63.400 63.400 61.800 1.600 RESID 9 (I): CB 40.000 40.000 37.783 2.216 RESID 9 (I): H 7.530 7.530 7.216 0.314 RESID 10 (A): N 120.400 120.400 121.874 -1.474 RESID 10 (A): HA 4.070 4.070 4.580 -0.510 RESID 10 (A): C 177.500 177.500 177.144 0.356 RESID 10 (A): CA 54.000 54.000 53.596 0.404 RESID 10 (A): CB 20.400 20.400 19.321 1.079 RESID 10 (A): H 7.410 7.410 8.195 -0.786 RESID 11 (G): N 108.300 108.300 110.927 -2.627 RESID 11 (G): C 173.700 173.700 173.606 0.094 RESID 11 (G): CA 45.300 45.300 45.039 0.261 RESID 11 (G): H 8.780 8.780 8.397 0.383 RESID 12 (K): N 122.300 122.300 121.289 1.011 RESID 12 (K): HA 4.830 4.830 4.921 -0.091 RESID 12 (K): C 175.900 175.900 174.483 1.417 RESID 12 (K): CA 58.300 58.300 56.566 1.734 RESID 12 (K): CB 35.000 35.000 34.699 0.301 RESID 12 (K): H 8.740 8.740 7.673 1.067 RESID 13 (W): N 126.000 126.000 126.847 -0.847 RESID 13 (W): HA 4.630 4.630 5.194 -0.564 RESID 13 (W): C 173.300 173.300 174.605 -1.305 RESID 13 (W): CA 57.700 57.700 55.950 1.750 RESID 13 (W): CB 35.400 35.400 31.787 3.613 RESID 13 (W): H 9.440 9.440 9.842 -0.402 RESID 14 (Y): N 118.300 118.300 123.800 -5.500 RESID 14 (Y): HA 5.050 5.050 4.725 0.325 RESID 14 (Y): C 175.400 175.400 174.731 0.669 RESID 14 (Y): CA 58.800 58.800 57.761 1.039 RESID 14 (Y): CB 41.500 41.500 40.059 1.441 RESID 14 (Y): H 9.370 9.370 8.815 0.555 RESID 15 (V): N 124.200 124.200 126.613 -2.413 RESID 15 (V): HA 4.040 4.040 4.216 -0.176 RESID 15 (V): C 175.500 175.500 175.656 -0.156 RESID 15 (V): CA 62.700 62.700 62.645 0.055 RESID 15 (V): CB 32.400 32.400 32.425 -0.025 RESID 15 (V): H 9.000 9.000 8.896 0.104 RESID 16 (V): N 114.600 114.600 119.657 -5.057 RESID 16 (V): HA 4.650 4.650 4.538 0.112 RESID 16 (V): C 175.900 175.900 173.943 1.957 RESID 16 (V): CA 62.200 62.200 61.019 1.181 RESID 16 (V): CB 33.600 33.600 33.242 0.358 RESID 16 (V): H 8.420 8.420 8.813 -0.393 RESID 17 (A): N 122.900 122.900 120.949 1.951 RESID 17 (A): HA 5.270 5.270 4.964 0.306 RESID 17 (A): C 174.200 174.200 174.191 0.009 RESID 17 (A): CA 53.100 53.100 52.354 0.746 RESID 17 (A): CB 24.100 24.100 21.340 2.760 RESID 17 (A): H 7.590 7.590 7.471 0.119 RESID 18 (L): N 118.000 118.000 121.863 -3.863 RESID 18 (L): HA 5.440 5.440 5.228 0.212 RESID 18 (L): C 176.100 176.100 173.865 2.235 RESID 18 (L): CA 54.000 54.000 53.651 0.349 RESID 18 (L): CB 49.800 49.800 46.203 3.597 RESID 18 (L): H 8.570 8.570 8.030 0.540 RESID 19 (A): N 120.300 120.300 123.938 -3.638 RESID 19 (A): HA 5.430 5.430 5.560 -0.130 RESID 19 (A): C 174.400 174.400 175.964 -1.564 RESID 19 (A): CA 52.700 52.700 50.097 2.603 RESID 19 (A): CB 23.100 23.100 22.763 0.337 RESID 19 (A): H 8.360 8.360 8.997 -0.637 RESID 20 (S): N 114.200 114.200 113.223 0.977 RESID 20 (S): HA 3.890 3.890 4.557 -0.667 RESID 20 (S): C 170.700 170.700 172.775 -2.075 RESID 20 (S): CA 57.200 57.200 57.486 -0.286 RESID 20 (S): CB 64.200 64.200 65.391 -1.191 RESID 20 (S): H 7.450 7.450 8.351 -0.901 RESID 21 (N): N 117.500 117.500 117.749 -0.249 RESID 21 (N): HA 5.220 5.220 4.860 0.360 RESID 21 (N): C 176.500 176.500 174.893 1.607 RESID 21 (N): CA 52.500 52.500 52.772 -0.272 RESID 21 (N): CB 40.300 40.300 40.265 0.035 RESID 21 (N): H 7.980 7.980 8.347 -0.367 RESID 22 (T): N 112.100 112.100 117.372 -5.272 RESID 22 (T): HA 4.420 4.420 4.074 0.346 RESID 22 (T): C 174.800 174.800 174.875 -0.075 RESID 22 (T): CA 63.200 63.200 60.506 2.694 RESID 22 (T): CB 71.800 71.800 69.216 2.584 RESID 22 (T): H 8.140 8.140 7.310 0.830 RESID 23 (E): N 122.700 122.700 129.870 -7.170 RESID 23 (E): HA 4.750 4.750 3.806 0.944 RESID 23 (E): C 178.800 178.800 177.744 1.056 RESID 23 (E): CA 61.300 61.300 59.510 1.790 RESID 23 (E): CB 30.300 30.300 29.296 1.004 RESID 23 (E): H 8.980 8.980 8.618 0.362 RESID 24 (F): N 118.200 118.200 118.452 -0.252 RESID 24 (F): HA 3.980 3.980 4.218 -0.238 RESID 24 (F): C 175.900 175.900 177.668 -1.768 RESID 24 (F): CA 62.900 62.900 59.188 3.712 RESID 24 (F): CB 40.700 40.700 37.435 3.265 RESID 24 (F): H 8.610 8.610 6.578 2.032 RESID 25 (F): N 119.000 119.000 119.844 -0.844 RESID 25 (F): HA 3.840 3.840 4.320 -0.480 RESID 25 (F): C 176.500 176.500 177.496 -0.996 RESID 25 (F): CA 62.800 62.800 60.630 2.170 RESID 25 (F): CB 40.400 40.400 38.953 1.447 RESID 25 (F): H 7.730 7.730 8.103 -0.373 RESID 26 (L): N 115.900 115.900 118.006 -2.106 RESID 26 (L): HA 3.730 3.730 4.112 -0.382 RESID 26 (L): C 179.200 179.200 178.879 0.321 RESID 26 (L): CA 58.700 58.700 58.171 0.529 RESID 26 (L): CB 42.000 42.000 41.184 0.816 RESID 26 (L): H 8.380 8.380 7.614 0.766 RESID 27 (R): N 116.900 116.900 120.292 -3.392 RESID 27 (R): HA 4.110 4.110 4.001 0.109 RESID 27 (R): C 178.400 178.400 178.196 0.204 RESID 27 (R): CA 59.200 59.200 59.470 -0.270 RESID 27 (R): CB 32.100 32.100 30.232 1.868 RESID 27 (R): H 7.720 7.720 8.361 -0.641 RESID 28 (E): N 116.000 116.000 117.431 -1.431 RESID 28 (E): HA 4.360 4.360 4.287 0.073 RESID 28 (E): C 178.200 178.200 178.808 -0.608 RESID 28 (E): CA 56.700 56.700 58.545 -1.845 RESID 28 (E): CB 30.900 30.900 30.093 0.807 RESID 28 (E): H 7.660 7.660 7.960 -0.300 RESID 29 (K): N 120.700 120.700 120.805 -0.105 RESID 29 (K): HA 4.140 4.140 4.148 -0.008 RESID 29 (K): C 177.900 177.900 178.062 -0.162 RESID 29 (K): CA 59.900 59.900 58.797 1.103 RESID 29 (K): CB 31.400 31.400 32.299 -0.899 RESID 29 (K): H 7.910 7.910 8.751 -0.841 RESID 30 (D): N 118.800 118.800 116.945 1.855 RESID 30 (D): HA 4.390 4.390 4.505 -0.115 RESID 30 (D): C 177.000 177.000 177.298 -0.298 RESID 30 (D): CA 57.200 57.200 56.337 0.863 RESID 30 (D): CB 40.600 40.600 41.128 -0.528 RESID 30 (D): H 8.390 8.390 7.907 0.483 RESID 31 (K): N 118.000 118.000 117.333 0.667 RESID 31 (K): HA 4.390 4.390 4.439 -0.049 RESID 31 (K): C 177.200 177.200 176.861 0.339 RESID 31 (K): CA 57.000 57.000 56.658 0.341 RESID 31 (K): CB 34.200 34.200 33.107 1.093 RESID 31 (K): H 8.110 8.110 8.197 -0.087 RESID 32 (M): N 120.300 120.300 117.478 2.822 RESID 32 (M): HA 4.520 4.520 4.555 -0.035 RESID 32 (M): C 176.200 176.200 175.542 0.658 RESID 32 (M): CA 58.000 58.000 55.876 2.124 RESID 32 (M): CB 33.500 33.500 34.234 -0.734 RESID 32 (M): H 7.240 7.240 7.378 -0.138 RESID 33 (K): N 120.200 120.200 117.982 2.218 RESID 33 (K): HA 4.700 4.700 4.599 0.101 RESID 33 (K): C 173.000 173.000 176.756 -3.756 RESID 33 (K): CA 56.100 56.100 54.786 1.314 RESID 33 (K): CB 39.100 39.100 34.843 4.257 RESID 33 (K): H 8.560 8.560 7.805 0.755 RESID 34 (M): N 118.300 118.300 118.344 -0.044 RESID 34 (M): HA 4.080 4.080 4.282 -0.202 RESID 34 (M): C 173.800 173.800 174.874 -1.074 RESID 34 (M): CA 59.500 59.500 56.798 2.702 RESID 34 (M): CB 35.700 35.700 33.056 2.644 RESID 34 (M): H 8.370 8.370 8.110 0.260 RESID 35 (A): N 126.000 126.000 124.810 1.190 RESID 35 (A): HA 5.260 5.260 5.107 0.153 RESID 35 (A): C 176.100 176.100 176.044 0.056 RESID 35 (A): CA 50.600 50.600 50.053 0.547 RESID 35 (A): CB 23.800 23.800 22.442 1.358 RESID 35 (A): H 7.360 7.360 8.414 -1.054 RESID 36 (M): N 117.100 117.100 115.029 2.071 RESID 36 (M): HA 5.280 5.280 5.332 -0.052 RESID 36 (M): C 172.600 172.600 174.583 -1.983 RESID 36 (M): CA 56.100 56.100 52.660 3.440 RESID 36 (M): CB 39.600 39.600 36.520 3.080 RESID 36 (M): H 8.920 8.920 8.742 0.178 RESID 37 (A): N 121.700 121.700 121.021 0.679 RESID 37 (A): HA 5.430 5.430 5.063 0.367 RESID 37 (A): C 175.400 175.400 174.683 0.717 RESID 37 (A): CA 51.200 51.200 51.806 -0.606 RESID 37 (A): CB 24.400 24.400 22.849 1.550 RESID 37 (A): H 8.980 8.980 9.440 -0.460 RESID 38 (R): N 120.400 120.400 118.821 1.579 RESID 38 (R): HA 5.150 5.150 4.825 0.325 RESID 38 (R): C 174.900 174.900 173.674 1.226 RESID 38 (R): CA 55.200 55.200 55.066 0.134 RESID 38 (R): CB 34.600 34.600 33.268 1.332 RESID 38 (R): H 9.180 9.180 7.945 1.235 RESID 39 (I): N 126.000 126.000 123.097 2.903 RESID 39 (I): HA 4.920 4.920 4.891 0.029 RESID 39 (I): C 175.100 175.100 174.297 0.803 RESID 39 (I): CA 60.200 60.200 58.707 1.493 RESID 39 (I): CB 41.400 41.400 40.438 0.963 RESID 39 (I): H 8.930 8.930 8.418 0.512 RESID 40 (S): N 121.700 121.700 120.390 1.310 RESID 40 (S): HA 4.630 4.630 4.636 -0.006 RESID 40 (S): CA 57.900 57.900 57.102 0.798 RESID 40 (S): CB 66.300 66.300 66.362 -0.062 RESID 40 (S): H 8.780 8.780 7.953 0.827 RESID 41 (F): N 122.300 122.300 121.607 0.693 RESID 41 (F): HA 4.650 4.650 4.722 -0.072 RESID 41 (F): C 175.900 175.900 176.296 -0.396 RESID 41 (F): CA 60.100 60.100 57.619 2.481 RESID 41 (F): CB 40.700 40.700 37.758 2.942 RESID 41 (F): H 9.080 9.080 9.051 0.029 RESID 42 (L): N 125.100 125.100 124.093 1.007 RESID 42 (L): HA 4.630 4.630 4.109 0.521 RESID 42 (L): C 176.400 176.400 177.525 -1.125 RESID 42 (L): CA 55.500 55.500 56.290 -0.790 RESID 42 (L): CB 43.800 43.800 42.385 1.415 RESID 42 (L): H 8.540 8.540 8.116 0.424 RESID 43 (G): N 108.700 108.700 102.931 5.769 RESID 43 (G): C 173.700 173.700 173.792 -0.092 RESID 43 (G): CA 45.900 45.900 45.011 0.888 RESID 43 (G): H 8.310 8.310 7.832 0.478 RESID 44 (E): N 120.300 120.300 120.542 -0.242 RESID 44 (E): HA 4.110 4.110 4.182 -0.072 RESID 44 (E): C 177.200 177.200 176.451 0.749 RESID 44 (E): CA 59.600 59.600 58.916 0.684 RESID 44 (E): CB 30.800 30.800 29.625 1.175 RESID 44 (E): H 8.900 8.900 8.851 0.049 RESID 45 (D): N 115.200 115.200 112.881 2.319 RESID 45 (D): HA 4.870 4.870 4.782 0.088 RESID 45 (D): C 174.500 174.500 176.035 -1.535 RESID 45 (D): CA 54.800 54.800 53.268 1.532 RESID 45 (D): CB 42.700 42.700 40.424 2.276 RESID 45 (D): H 8.500 8.500 8.173 0.327 RESID 46 (E): N 117.800 117.800 119.183 -1.383 RESID 46 (E): HA 5.570 5.570 4.661 0.909 RESID 46 (E): C 174.800 174.800 174.201 0.599 RESID 46 (E): CA 56.300 56.300 56.128 0.172 RESID 46 (E): CB 35.000 35.000 32.931 2.069 RESID 46 (E): H 7.450 7.450 8.341 -0.891 RESID 47 (L): N 124.200 124.200 124.819 -0.619 RESID 47 (L): HA 4.880 4.880 5.053 -0.173 RESID 47 (L): C 173.900 173.900 174.870 -0.970 RESID 47 (L): CA 55.300 55.300 52.980 2.320 RESID 47 (L): CB 46.100 46.100 45.881 0.219 RESID 47 (L): H 9.160 9.160 9.435 -0.275 RESID 48 (K): N 123.800 123.800 123.275 0.525 RESID 48 (K): HA 4.950 4.950 4.530 0.420 RESID 48 (K): C 174.300 174.300 174.496 -0.196 RESID 48 (K): CA 56.000 56.000 55.479 0.521 RESID 48 (K): CB 35.800 35.800 34.307 1.493 RESID 48 (K): H 9.020 9.020 8.410 0.610 RESID 49 (V): N 126.600 126.600 126.451 0.149 RESID 49 (V): HA 4.610 4.610 4.801 -0.191 RESID 49 (V): C 173.800 173.800 173.832 -0.032 RESID 49 (V): CA 61.300 61.300 59.637 1.663 RESID 49 (V): CB 35.300 35.300 35.363 -0.063 RESID 49 (V): H 8.920 8.920 8.727 0.193 RESID 50 (S): N 120.900 120.900 119.356 1.544 RESID 50 (S): HA 4.860 4.860 4.229 0.631 RESID 50 (S): CA 57.300 57.300 55.438 1.862 RESID 50 (S): CB 65.100 65.100 65.223 -0.123 RESID 50 (S): H 8.360 8.360 8.183 0.177 RESID 51 (Y): N 122.000 122.000 122.674 -0.674 RESID 51 (Y): HA 4.850 4.850 4.982 -0.132 RESID 51 (Y): C 176.800 176.800 174.009 2.791 RESID 51 (Y): CA 58.200 58.200 56.101 2.099 RESID 51 (Y): CB 42.600 42.600 41.404 1.196 RESID 51 (Y): H 8.990 8.990 7.792 1.198 RESID 52 (A): N 124.000 124.000 125.270 -1.270 RESID 52 (A): HA 4.870 4.870 4.886 -0.016 RESID 52 (A): C 174.800 174.800 175.228 -0.428 RESID 52 (A): CA 53.000 53.000 50.912 2.088 RESID 52 (A): CB 21.800 21.800 21.316 0.484 RESID 52 (A): H 8.640 8.640 9.423 -0.783 RESID 53 (V): N 124.300 124.300 124.987 -0.687 RESID 53 (V): HA 4.770 4.770 4.648 0.122 RESID 53 (V): C 174.200 174.200 173.771 0.429 RESID 53 (V): CA 59.300 59.300 58.156 1.145 RESID 53 (V): CB 36.500 36.500 34.507 1.994 RESID 53 (V): H 9.120 9.120 8.164 0.956 RESID 54 (P): HA 4.700 4.700 4.570 0.130 RESID 54 (P): CA 64.700 64.700 62.186 2.514 RESID 54 (P): CB 32.900 32.900 31.737 1.163 RESID 55 (K): N 121.100 121.100 124.507 -3.407 RESID 55 (K): HA 4.930 4.930 4.819 0.111 RESID 55 (K): CA 54.600 54.600 53.149 1.451 RESID 55 (K): CB 33.400 33.400 33.181 0.219 RESID 55 (K): H 8.040 8.040 8.511 -0.471 RESID 56 (P): HA 4.280 4.280 4.194 0.086 RESID 56 (P): C 177.200 177.200 177.101 0.099 RESID 56 (P): CA 66.400 66.400 65.098 1.302 RESID 56 (P): CB 32.300 32.300 31.819 0.481 RESID 57 (N): N 114.200 114.200 114.814 -0.614 RESID 57 (N): HA 4.720 4.720 4.723 -0.003 RESID 57 (N): C 174.900 174.900 175.109 -0.209 RESID 57 (N): CA 54.000 54.000 53.047 0.953 RESID 57 (N): CB 39.300 39.300 38.664 0.636 RESID 57 (N): H 8.370 8.370 8.135 0.235 RESID 58 (G): N 106.500 106.500 107.357 -0.857 RESID 58 (G): C 172.000 172.000 172.997 -0.997 RESID 58 (G): CA 47.000 47.000 44.617 2.383 RESID 58 (G): H 7.810 7.810 8.244 -0.434 RESID 60 (R): N 132.300 132.300 128.640 3.660 RESID 60 (R): HA 4.580 4.580 4.690 -0.110 RESID 60 (R): C 174.000 174.000 174.091 -0.091 RESID 60 (R): CA 56.500 56.500 55.545 0.955 RESID 60 (R): CB 32.400 32.400 32.627 -0.227 RESID 60 (R): H 9.120 9.120 8.384 0.736 RESID 61 (K): N 126.200 126.200 126.770 -0.570 RESID 61 (K): HA 5.520 5.520 4.974 0.546 RESID 61 (K): C 175.900 175.900 175.063 0.837 RESID 61 (K): CA 56.100 56.100 55.206 0.894 RESID 61 (K): CB 36.100 36.100 35.080 1.020 RESID 61 (K): H 8.500 8.500 8.512 -0.012 RESID 62 (W): N 121.900 121.900 125.468 -3.568 RESID 62 (W): HA 4.860 4.860 4.934 -0.074 RESID 62 (W): C 171.900 171.900 173.466 -1.566 RESID 62 (W): CA 57.700 57.700 56.422 1.278 RESID 62 (W): CB 31.300 31.300 30.471 0.829 RESID 62 (W): H 8.070 8.070 8.885 -0.815 RESID 63 (E): N 117.100 117.100 119.457 -2.357 RESID 63 (E): HA 5.610 5.610 4.059 1.551 RESID 63 (E): C 175.500 175.500 174.277 1.223 RESID 63 (E): CA 55.200 55.200 54.205 0.995 RESID 63 (E): CB 35.100 35.100 32.387 2.713 RESID 63 (E): H 8.450 8.450 7.911 0.539 RESID 64 (T): N 117.400 117.400 115.836 1.564 RESID 64 (T): HA 4.600 4.600 4.059 0.541 RESID 64 (T): C 171.800 171.800 172.590 -0.790 RESID 64 (T): CA 63.000 63.000 61.135 1.865 RESID 64 (T): CB 72.700 72.700 72.286 0.414 RESID 64 (T): H 8.980 8.980 8.098 0.882 RESID 65 (T): N 119.100 119.100 120.517 -1.417 RESID 65 (T): HA 5.260 5.260 4.580 0.680 RESID 65 (T): C 173.700 173.700 172.502 1.198 RESID 65 (T): CA 62.300 62.300 62.435 -0.135 RESID 65 (T): CB 71.100 71.100 69.560 1.540 RESID 65 (T): H 8.380 8.380 8.660 -0.280 RESID 66 (F): N 123.400 123.400 125.998 -2.598 RESID 66 (F): HA 4.830 4.830 4.685 0.145 RESID 66 (F): C 174.200 174.200 173.686 0.514 RESID 66 (F): CA 58.100 58.100 56.958 1.142 RESID 66 (F): CB 45.600 45.600 42.249 3.350 RESID 66 (F): H 9.590 9.590 9.603 -0.013 RESID 67 (K): N 119.700 119.700 121.804 -2.104 RESID 67 (K): HA 5.520 5.520 4.880 0.640 RESID 67 (K): C 176.500 176.500 175.470 1.030 RESID 67 (K): CA 55.500 55.500 54.394 1.106 RESID 67 (K): CB 37.300 37.300 35.990 1.310 RESID 67 (K): H 8.880 8.880 8.689 0.191 RESID 68 (K): N 129.100 129.100 125.095 4.005 RESID 68 (K): HA 4.880 4.880 4.526 0.354 RESID 68 (K): C 177.400 177.400 176.659 0.741 RESID 68 (K): CA 58.700 58.700 57.357 1.343 RESID 68 (K): CB 35.300 35.300 33.138 2.162 RESID 68 (K): H 8.850 8.850 8.657 0.193 RESID 69 (T): N 118.500 118.500 118.921 -0.421 RESID 69 (T): HA 4.710 4.710 4.723 -0.013 RESID 69 (T): C 174.600 174.600 174.244 0.356 RESID 69 (T): CA 61.900 61.900 60.086 1.814 RESID 69 (T): CB 70.800 70.800 71.371 -0.571 RESID 69 (T): H 8.720 8.720 8.651 0.069 RESID 70 (S): N 111.800 111.800 116.486 -4.686 RESID 70 (S): HA 4.420 4.420 4.748 -0.328 RESID 70 (S): C 174.500 174.500 175.690 -1.190 RESID 70 (S): CA 59.300 59.300 57.927 1.373 RESID 70 (S): CB 64.400 64.400 63.722 0.678 RESID 70 (S): H 8.350 8.350 8.438 -0.088 RESID 71 (D): N 121.100 121.100 122.782 -1.682 RESID 71 (D): HA 4.380 4.380 4.202 0.178 RESID 71 (D): C 175.600 175.600 175.847 -0.247 RESID 71 (D): CA 56.100 56.100 56.767 -0.667 RESID 71 (D): CB 43.000 43.000 41.162 1.838 RESID 71 (D): H 7.960 7.960 7.648 0.312 RESID 72 (D): N 121.000 121.000 116.970 4.030 RESID 72 (D): HA 4.450 4.450 4.563 -0.113 RESID 72 (D): C 175.900 175.900 175.776 0.124 RESID 72 (D): CA 56.100 56.100 54.004 2.096 RESID 72 (D): CB 42.100 42.100 40.676 1.424 RESID 72 (D): H 8.500 8.500 7.782 0.718 RESID 73 (G): N 109.100 109.100 114.092 -4.992 RESID 73 (G): C 172.800 172.800 173.821 -1.021 RESID 73 (G): CA 45.500 45.500 45.736 -0.236 RESID 73 (G): H 8.200 8.200 8.067 0.133 RESID 74 (E): N 123.300 123.300 125.685 -2.385 RESID 74 (E): HA 4.770 4.770 4.653 0.117 RESID 74 (E): C 173.600 173.600 174.620 -1.020 RESID 74 (E): CA 55.400 55.400 55.643 -0.243 RESID 74 (E): CB 30.600 30.600 30.103 0.497 RESID 74 (E): H 8.780 8.780 8.168 0.612 RESID 75 (V): N 123.500 123.500 121.397 2.103 RESID 75 (V): HA 5.040 5.040 4.234 0.806 RESID 75 (V): C 174.100 174.100 173.847 0.253 RESID 75 (V): CA 62.500 62.500 60.876 1.624 RESID 75 (V): CB 34.000 34.000 35.933 -1.933 RESID 75 (V): H 7.870 7.870 7.507 0.363 RESID 76 (Y): N 125.000 125.000 122.148 2.852 RESID 76 (Y): HA 5.240 5.240 5.397 -0.157 RESID 76 (Y): C 174.300 174.300 175.570 -1.270 RESID 76 (Y): CA 57.800 57.800 56.217 1.583 RESID 76 (Y): CB 43.700 43.700 41.416 2.284 RESID 76 (Y): H 9.360 9.360 8.320 1.040 RESID 77 (Y): N 120.500 120.500 118.049 2.451 RESID 77 (Y): HA 5.880 5.880 5.379 0.501 RESID 77 (Y): C 174.600 174.600 173.711 0.889 RESID 77 (Y): CA 58.000 58.000 56.246 1.754 RESID 77 (Y): CB 44.600 44.600 41.724 2.876 RESID 77 (Y): H 9.480 9.480 9.485 -0.005 RESID 78 (S): N 125.100 125.100 118.375 6.725 RESID 78 (S): HA 4.830 4.830 4.374 0.456 RESID 78 (S): C 174.300 174.300 175.044 -0.744 RESID 78 (S): CA 55.600 55.600 54.779 0.821 RESID 78 (S): CB 64.400 64.400 62.708 1.692 RESID 78 (S): H 8.570 8.570 8.367 0.203 RESID 79 (E): N 130.000 130.000 128.326 1.674 RESID 79 (E): HA 3.980 3.980 4.020 -0.040 RESID 79 (E): C 178.600 178.600 177.674 0.926 RESID 79 (E): CA 60.100 60.100 60.078 0.022 RESID 79 (E): CB 30.500 30.500 29.589 0.911 RESID 79 (E): H 8.670 8.670 8.516 0.154 RESID 80 (E): N 118.900 118.900 117.563 1.337 RESID 80 (E): HA 4.000 4.000 4.163 -0.163 RESID 80 (E): C 177.700 177.700 177.694 0.006 RESID 80 (E): CA 60.000 60.000 58.136 1.864 RESID 80 (E): CB 30.500 30.500 29.767 0.733 RESID 80 (E): H 8.560 8.560 8.432 0.128 RESID 81 (A): N 117.600 117.600 118.666 -1.066 RESID 81 (A): HA 4.390 4.390 4.541 -0.151 RESID 81 (A): C 176.000 176.000 176.656 -0.656 RESID 81 (A): CA 52.400 52.400 51.028 1.373 RESID 81 (A): CB 20.600 20.600 19.464 1.136 RESID 81 (A): H 7.410 7.410 7.251 0.159 RESID 82 (K): N 118.300 118.300 116.791 1.509 RESID 82 (K): HA 3.870 3.870 3.930 -0.060 RESID 82 (K): C 175.100 175.100 174.496 0.604 RESID 82 (K): CA 57.200 57.200 57.236 -0.036 RESID 82 (K): CB 30.300 30.300 29.633 0.667 RESID 82 (K): H 7.830 7.830 7.818 0.012 RESID 83 (K): N 118.400 118.400 119.797 -1.397 RESID 83 (K): HA 5.440 5.440 5.340 0.100 RESID 83 (K): C 172.400 172.400 174.482 -2.082 RESID 83 (K): CA 55.500 55.500 55.355 0.145 RESID 83 (K): CB 40.100 40.100 37.330 2.770 RESID 83 (K): H 7.150 7.150 7.444 -0.294 RESID 84 (K): N 130.000 130.000 125.642 4.358 RESID 84 (K): HA 5.680 5.680 5.502 0.178 RESID 84 (K): C 174.900 174.900 174.433 0.467 RESID 84 (K): CA 55.700 55.700 54.766 0.934 RESID 84 (K): CB 38.000 38.000 36.743 1.257 RESID 84 (K): H 9.540 9.540 8.711 0.829 RESID 85 (V): N 121.100 121.100 118.194 2.906 RESID 85 (V): HA 4.980 4.980 5.164 -0.184 RESID 85 (V): C 173.000 173.000 174.445 -1.445 RESID 85 (V): CA 61.400 61.400 59.648 1.752 RESID 85 (V): CB 36.700 36.700 35.096 1.604 RESID 85 (V): H 9.510 9.510 8.557 0.953 RESID 86 (E): N 123.700 123.700 127.420 -3.720 RESID 86 (E): HA 5.320 5.320 4.805 0.515 RESID 86 (E): C 175.800 175.800 175.033 0.767 RESID 86 (E): CA 54.700 54.700 54.216 0.484 RESID 86 (E): CB 34.200 34.200 33.317 0.883 RESID 86 (E): H 8.830 8.830 8.244 0.586 RESID 87 (V): N 125.400 125.400 127.878 -2.478 RESID 87 (V): HA 4.170 4.170 4.117 0.053 RESID 87 (V): C 176.000 176.000 174.951 1.049 RESID 87 (V): CA 63.500 63.500 63.810 -0.310 RESID 87 (V): CB 32.000 32.000 31.913 0.087 RESID 87 (V): H 8.760 8.760 9.079 -0.319 RESID 88 (L): N 128.000 128.000 130.124 -2.124 RESID 88 (L): HA 4.390 4.390 4.635 -0.245 RESID 88 (L): C 177.200 177.200 176.497 0.703 RESID 88 (L): CA 57.000 57.000 55.583 1.417 RESID 88 (L): CB 44.200 44.200 42.803 1.397 RESID 88 (L): H 8.990 8.990 8.627 0.363 RESID 89 (D): N 113.900 113.900 116.755 -2.855 RESID 89 (D): HA 4.780 4.780 4.751 0.029 RESID 89 (D): C 173.900 173.900 174.050 -0.150 RESID 89 (D): CA 55.900 55.900 54.831 1.069 RESID 89 (D): CB 46.600 46.600 44.070 2.530 RESID 89 (D): H 7.140 7.140 7.771 -0.631 RESID 90 (T): N 119.500 119.500 119.122 0.378 RESID 90 (T): HA 3.800 3.800 4.634 -0.834 RESID 90 (T): C 169.800 169.800 173.149 -3.349 RESID 90 (T): CA 61.500 61.500 61.758 -0.258 RESID 90 (T): CB 69.200 69.200 70.742 -1.542 RESID 90 (T): H 8.070 8.070 8.274 -0.204 RESID 91 (D): N 122.400 122.400 128.586 -6.186 RESID 91 (D): HA 4.850 4.850 4.536 0.314 RESID 91 (D): C 176.800 176.800 176.806 -0.006 RESID 91 (D): CA 53.900 53.900 54.289 -0.390 RESID 91 (D): CB 41.900 41.900 41.258 0.642 RESID 91 (D): H 6.790 6.790 8.852 -2.062 RESID 92 (Y): N 115.100 115.100 114.569 0.531 RESID 92 (Y): HA 3.510 3.510 3.979 -0.469 RESID 92 (Y): C 173.900 173.900 174.418 -0.518 RESID 92 (Y): CA 62.300 62.300 59.553 2.747 RESID 92 (Y): CB 36.600 36.600 36.194 0.406 RESID 92 (Y): H 9.420 9.420 8.677 0.743 RESID 93 (K): N 112.300 112.300 114.807 -2.507 RESID 93 (K): HA 4.670 4.670 4.359 0.311 RESID 93 (K): C 175.600 175.600 175.741 -0.141 RESID 93 (K): CA 59.500 59.500 56.544 2.956 RESID 93 (K): CB 37.800 37.800 35.072 2.728 RESID 93 (K): H 8.080 8.080 8.344 -0.264 RESID 94 (S): N 120.300 120.300 113.694 6.606 RESID 94 (S): HA 4.820 4.820 4.515 0.305 RESID 94 (S): CA 61.200 61.200 59.000 2.200 RESID 94 (S): CB 68.800 68.800 65.820 2.980 RESID 94 (S): H 11.420 11.420 8.512 2.908 RESID 95 (Y): N 122.700 122.700 115.988 6.712 RESID 95 (Y): HA 6.150 6.150 5.312 0.838 RESID 95 (Y): C 173.500 173.500 173.536 -0.036 RESID 95 (Y): CA 58.600 58.600 56.382 2.218 RESID 95 (Y): CB 42.600 42.600 40.904 1.696 RESID 95 (Y): H 8.490 8.490 7.113 1.377 RESID 96 (A): N 120.900 120.900 121.590 -0.690 RESID 96 (A): HA 4.550 4.550 4.937 -0.387 RESID 96 (A): C 174.700 174.700 174.701 -0.001 RESID 96 (A): CA 53.500 53.500 51.786 1.714 RESID 96 (A): CB 23.700 23.700 22.553 1.147 RESID 96 (A): H 9.010 9.010 8.629 0.381 RESID 97 (V): N 121.700 121.700 123.060 -1.360 RESID 97 (V): HA 5.020 5.020 5.129 -0.109 RESID 97 (V): C 174.300 174.300 174.589 -0.289 RESID 97 (V): CA 63.200 63.200 61.406 1.794 RESID 97 (V): CB 33.600 33.600 33.150 0.450 RESID 97 (V): H 9.310 9.310 8.939 0.371 RESID 98 (I): N 129.600 129.600 124.209 5.391 RESID 98 (I): HA 5.050 5.050 4.688 0.362 RESID 98 (I): C 174.000 174.000 174.204 -0.204 RESID 98 (I): CA 59.200 59.200 59.793 -0.593 RESID 98 (I): CB 42.700 42.700 42.511 0.189 RESID 98 (I): H 9.550 9.550 8.214 1.336 RESID 99 (Y): N 128.100 128.100 126.740 1.360 RESID 99 (Y): HA 5.260 5.260 4.814 0.446 RESID 99 (Y): C 173.700 173.700 174.152 -0.452 RESID 99 (Y): CA 57.700 57.700 57.276 0.424 RESID 99 (Y): CB 42.200 42.200 39.483 2.716 RESID 99 (Y): H 9.550 9.550 8.135 1.415 RESID 100 (A): N 134.400 134.400 131.242 3.158 RESID 100 (A): HA 5.720 5.720 5.461 0.259 RESID 100 (A): C 175.500 175.500 175.679 -0.179 RESID 100 (A): CA 51.400 51.400 49.926 1.474 RESID 100 (A): CB 24.900 24.900 21.824 3.076 RESID 100 (A): H 9.610 9.610 8.407 1.203 RESID 101 (T): N 116.200 116.200 116.232 -0.032 RESID 101 (T): HA 5.450 5.450 4.791 0.659 RESID 101 (T): C 173.600 173.600 172.849 0.751 RESID 101 (T): CA 62.000 62.000 61.314 0.686 RESID 101 (T): CB 73.100 73.100 71.329 1.771 RESID 101 (T): H 9.430 9.430 8.455 0.975 RESID 102 (R): N 125.700 125.700 128.933 -3.233 RESID 102 (R): HA 5.210 5.210 5.219 -0.009 RESID 102 (R): C 173.900 173.900 173.907 -0.007 RESID 102 (R): CA 55.500 55.500 54.665 0.835 RESID 102 (R): CB 36.100 36.100 33.477 2.623 RESID 102 (R): H 8.970 8.970 8.249 0.721 RESID 103 (V): N 122.100 122.100 126.665 -4.565 RESID 103 (V): HA 4.770 4.770 4.607 0.163 RESID 103 (V): C 175.700 175.700 174.616 1.084 RESID 103 (V): CA 62.400 62.400 60.482 1.918 RESID 103 (V): CB 33.400 33.400 34.227 -0.827 RESID 103 (V): H 7.870 7.870 8.142 -0.272 RESID 104 (K): N 130.100 130.100 128.574 1.526 RESID 104 (K): HA 4.460 4.460 4.601 -0.141 RESID 104 (K): C 175.400 175.400 175.506 -0.106 RESID 104 (K): CA 56.000 56.000 54.256 1.744 RESID 104 (K): CB 36.400 36.400 34.456 1.944 RESID 104 (K): H 8.980 8.980 8.721 0.259 RESID 106 (G): N 136.200 136.200 113.254 22.946 RESID 106 (G): CA 46.400 46.400 44.928 1.472 RESID 106 (G): H 8.330 8.330 8.758 -0.428 RESID 107 (R): N 121.300 121.300 121.083 0.217 RESID 107 (R): HA 4.670 4.670 4.749 -0.079 RESID 107 (R): C 174.500 174.500 174.307 0.193 RESID 107 (R): CA 55.400 55.400 55.110 0.290 RESID 107 (R): CB 33.200 33.200 33.150 0.050 RESID 107 (R): H 7.880 7.880 8.027 -0.147 RESID 108 (T): N 118.800 118.800 119.121 -0.321 RESID 108 (T): HA 4.490 4.490 4.527 -0.037 RESID 108 (T): C 173.400 173.400 173.282 0.118 RESID 108 (T): CA 64.100 64.100 61.532 2.568 RESID 108 (T): CB 69.800 69.800 70.766 -0.966 RESID 108 (T): H 8.650 8.650 8.374 0.276 RESID 109 (L): N 128.900 128.900 124.677 4.223 RESID 109 (L): HA 4.730 4.730 4.837 -0.107 RESID 109 (L): C 175.700 175.700 174.312 1.388 RESID 109 (L): CA 54.300 54.300 54.010 0.290 RESID 109 (L): CB 46.500 46.500 46.164 0.336 RESID 109 (L): H 9.220 9.220 8.418 0.802 RESID 110 (H): N 116.200 116.200 119.891 -3.691 RESID 110 (H): HA 6.040 6.040 5.198 0.842 RESID 110 (H): C 175.300 175.300 173.209 2.091 RESID 110 (H): CA 55.300 55.300 53.990 1.310 RESID 110 (H): CB 34.500 34.500 32.442 2.058 RESID 110 (H): H 8.490 8.490 8.181 0.309 RESID 111 (M): N 123.400 123.400 115.767 7.633 RESID 111 (M): HA 4.550 4.550 4.615 -0.065 RESID 111 (M): C 174.000 174.000 173.626 0.374 RESID 111 (M): CA 56.600 56.600 54.789 1.811 RESID 111 (M): CB 37.800 37.800 36.892 0.908 RESID 111 (M): H 9.090 9.090 8.851 0.239 RESID 112 (M): N 122.900 122.900 118.756 4.144 RESID 112 (M): HA 5.670 5.670 5.000 0.670 RESID 112 (M): C 175.400 175.400 175.785 -0.385 RESID 112 (M): CA 55.100 55.100 53.860 1.240 RESID 112 (M): CB 37.200 37.200 34.245 2.955 RESID 112 (M): H 9.120 9.120 8.890 0.230 RESID 113 (R): N 119.500 119.500 124.494 -4.994 RESID 113 (R): HA 5.050 5.050 4.800 0.250 RESID 113 (R): C 173.800 173.800 173.409 0.391 RESID 113 (R): CA 56.000 56.000 54.868 1.132 RESID 113 (R): CB 38.600 38.600 34.135 4.465 RESID 113 (R): H 9.390 9.390 8.531 0.859 RESID 114 (L): N 124.400 124.400 128.799 -4.399 RESID 114 (L): HA 5.030 5.030 5.592 -0.562 RESID 114 (L): C 174.200 174.200 174.372 -0.172 RESID 114 (L): CA 54.100 54.100 53.191 0.909 RESID 114 (L): CB 43.900 43.900 45.488 -1.588 RESID 114 (L): H 8.020 8.020 9.198 -1.178 RESID 115 (Y): N 126.000 126.000 127.540 -1.540 RESID 115 (Y): HA 5.800 5.800 5.674 0.126 RESID 115 (Y): C 176.500 176.500 173.497 3.003 RESID 115 (Y): CA 58.000 58.000 54.905 3.095 RESID 115 (Y): CB 42.900 42.900 42.409 0.491 RESID 115 (Y): H 9.540 9.540 8.706 0.834 RESID 116 (S): N 113.200 113.200 115.716 -2.516 RESID 116 (S): HA 5.840 5.840 4.716 1.124 RESID 116 (S): C 175.400 175.400 173.899 1.501 RESID 116 (S): CA 56.600 56.600 54.791 1.809 RESID 116 (S): CB 67.700 67.700 65.427 2.273 RESID 116 (S): H 9.930 9.930 8.849 1.081 RESID 117 (R): N 130.500 130.500 124.262 6.238 RESID 117 (R): HA 3.680 3.680 4.080 -0.400 RESID 117 (R): C 175.400 175.400 175.716 -0.316 RESID 117 (R): CA 58.300 58.300 56.208 2.092 RESID 117 (R): CB 32.500 32.500 30.565 1.935 RESID 117 (R): H 8.350 8.350 8.062 0.288 RESID 118 (S): N 111.300 111.300 112.016 -0.716 RESID 118 (S): HA 4.990 4.990 4.803 0.187 RESID 118 (S): C 173.400 173.400 172.580 0.820 RESID 118 (S): CA 54.800 54.800 54.613 0.187 RESID 118 (S): CB 65.800 65.800 64.790 1.010 RESID 118 (S): H 7.980 7.980 7.405 0.575 RESID 119 (P): HA 3.970 3.970 3.861 0.109 RESID 119 (P): C 175.500 175.500 176.092 -0.592 RESID 119 (P): CA 65.100 65.100 64.722 0.378 RESID 119 (P): CB 32.200 32.200 31.668 0.532 RESID 120 (E): N 117.500 117.500 114.986 2.514 RESID 120 (E): HA 4.260 4.260 4.429 -0.169 RESID 120 (E): C 174.500 174.500 174.945 -0.445 RESID 120 (E): CA 55.800 55.800 55.475 0.325 RESID 120 (E): CB 29.700 29.700 30.845 -1.145 RESID 120 (E): H 7.410 7.410 7.424 -0.014 RESID 121 (V): N 124.900 124.900 119.615 5.285 RESID 121 (V): HA 4.140 4.140 4.237 -0.097 RESID 121 (V): C 174.400 174.400 175.841 -1.441 RESID 121 (V): CA 61.700 61.700 60.657 1.043 RESID 121 (V): CB 34.100 34.100 32.929 1.171 RESID 121 (V): H 7.900 7.900 8.409 -0.509 RESID 122 (S): N 124.500 124.500 123.875 0.625 RESID 122 (S): HA 4.750 4.750 4.803 -0.053 RESID 122 (S): CA 57.300 57.300 55.332 1.968 RESID 122 (S): CB 64.500 64.500 63.907 0.593 RESID 122 (S): H 8.680 8.680 8.417 0.263 RESID 123 (P): C 175.600 175.600 177.750 -2.150 RESID 123 (P): CA 65.900 65.900 65.538 0.362 RESID 124 (A): N 120.100 120.100 118.978 1.122 RESID 124 (A): HA 4.070 4.070 4.145 -0.075 RESID 124 (A): C 179.900 179.900 179.224 0.676 RESID 124 (A): CA 55.800 55.800 54.366 1.434 RESID 124 (A): CB 19.100 19.100 17.982 1.118 RESID 124 (A): H 8.030 8.030 8.280 -0.250 RESID 125 (A): N 121.100 121.100 121.300 -0.200 RESID 125 (A): HA 3.430 3.430 3.024 0.406 RESID 125 (A): C 179.200 179.200 179.384 -0.184 RESID 125 (A): CA 55.600 55.600 54.489 1.111 RESID 125 (A): CB 19.200 19.200 18.149 1.051 RESID 125 (A): H 7.510 7.510 8.214 -0.705 RESID 126 (T): N 113.200 113.200 114.374 -1.174 RESID 126 (T): HA 4.150 4.150 4.009 0.141 RESID 126 (T): C 176.100 176.100 176.348 -0.248 RESID 126 (T): CA 68.900 68.900 66.365 2.534 RESID 126 (T): CB 67.700 67.700 68.470 -0.770 RESID 126 (T): H 7.820 7.820 7.544 0.276 RESID 127 (A): N 123.100 123.100 124.508 -1.408 RESID 127 (A): HA 4.080 4.080 4.081 -0.001 RESID 127 (A): C 181.100 181.100 178.794 2.306 RESID 127 (A): CA 56.200 56.200 55.005 1.195 RESID 127 (A): CB 18.700 18.700 18.458 0.242 RESID 127 (A): H 7.900 7.900 7.653 0.247 RESID 128 (I): N 120.900 120.900 119.839 1.061 RESID 128 (I): HA 3.740 3.740 3.769 -0.029 RESID 128 (I): C 177.300 177.300 176.960 0.340 RESID 128 (I): CA 65.600 65.600 63.356 2.244 RESID 128 (I): CB 39.400 39.400 36.905 2.495 RESID 128 (I): H 7.640 7.640 8.218 -0.578 RESID 129 (F): N 120.300 120.300 119.311 0.989 RESID 129 (F): HA 4.010 4.010 4.007 0.003 RESID 129 (F): C 176.100 176.100 177.093 -0.993 RESID 129 (F): CA 63.300 63.300 62.112 1.188 RESID 129 (F): CB 40.900 40.900 39.064 1.836 RESID 129 (F): H 8.250 8.250 7.732 0.518 RESID 130 (R): N 116.300 116.300 119.316 -3.016 RESID 130 (R): HA 3.560 3.560 4.015 -0.455 RESID 130 (R): C 179.400 179.400 178.279 1.121 RESID 130 (R): CA 61.100 61.100 59.125 1.975 RESID 130 (R): CB 30.600 30.600 30.334 0.267 RESID 130 (R): H 8.650 8.650 7.927 0.723 RESID 131 (K): N 122.200 122.200 119.499 2.701 RESID 131 (K): HA 4.030 4.030 3.917 0.113 RESID 131 (K): C 179.300 179.300 179.201 0.099 RESID 131 (K): CA 60.500 60.500 59.756 0.744 RESID 131 (K): CB 33.200 33.200 32.235 0.965 RESID 131 (K): H 8.020 8.020 7.693 0.327 RESID 132 (L): N 120.300 120.300 116.468 3.832 RESID 132 (L): HA 3.930 3.930 3.970 -0.040 RESID 132 (L): C 179.600 179.600 178.631 0.969 RESID 132 (L): CA 58.600 58.600 57.848 0.752 RESID 132 (L): CB 42.500 42.500 40.919 1.581 RESID 132 (L): H 8.450 8.450 7.396 1.054 RESID 133 (A): N 122.400 122.400 121.151 1.249 RESID 133 (A): HA 3.970 3.970 3.524 0.446 RESID 133 (A): C 180.400 180.400 179.286 1.114 RESID 133 (A): CA 56.000 56.000 54.349 1.651 RESID 133 (A): CB 16.900 16.900 16.916 -0.016 RESID 133 (A): H 8.750 8.750 7.267 1.483 RESID 134 (G): N 107.400 107.400 105.923 1.477 RESID 134 (G): C 178.200 178.200 176.396 1.804 RESID 134 (G): CA 48.100 48.100 47.008 1.092 RESID 134 (G): H 8.130 8.130 8.498 -0.368 RESID 135 (E): N 121.900 121.900 121.607 0.293 RESID 135 (E): HA 4.050 4.050 4.188 -0.138 RESID 135 (E): C 177.400 177.400 177.285 0.115 RESID 135 (E): CA 59.300 59.300 58.095 1.205 RESID 135 (E): CB 30.400 30.400 29.544 0.856 RESID 135 (E): H 7.730 7.730 7.526 0.204 RESID 136 (R): N 118.000 118.000 117.528 0.472 RESID 136 (R): HA 4.150 4.150 4.375 -0.225 RESID 136 (R): C 173.500 173.500 175.234 -1.734 RESID 136 (R): CA 55.800 55.800 54.966 0.834 RESID 136 (R): CB 28.900 28.900 30.387 -1.488 RESID 136 (R): H 7.130 7.130 7.341 -0.211 RESID 137 (N): N 109.600 109.600 115.884 -6.284 RESID 137 (N): HA 4.150 4.150 4.428 -0.278 RESID 137 (N): C 174.200 174.200 174.880 -0.680 RESID 137 (N): CA 56.000 56.000 54.294 1.706 RESID 137 (N): CB 37.200 37.200 36.755 0.445 RESID 137 (N): H 7.560 7.560 8.315 -0.755 RESID 138 (Y): N 118.600 118.600 116.571 2.029 RESID 138 (Y): HA 5.290 5.290 4.850 0.440 RESID 138 (Y): C 175.900 175.900 175.136 0.764 RESID 138 (Y): CA 57.700 57.700 56.148 1.552 RESID 138 (Y): CB 37.600 37.600 39.872 -2.272 RESID 138 (Y): H 8.020 8.020 8.035 -0.015 RESID 139 (T): N 115.000 115.000 110.827 4.173 RESID 139 (T): HA 4.420 4.420 4.175 0.245 RESID 139 (T): C 175.500 175.500 175.241 0.259 RESID 139 (T): CA 61.400 61.400 58.429 2.971 RESID 139 (T): CB 71.400 71.400 71.660 -0.260 RESID 139 (T): H 7.740 7.740 7.961 -0.221 RESID 140 (D): N 117.900 117.900 123.349 -5.449 RESID 140 (D): HA 4.260 4.260 4.159 0.101 RESID 140 (D): C 178.400 178.400 177.569 0.831 RESID 140 (D): CA 59.000 59.000 57.255 1.745 RESID 140 (D): CB 41.800 41.800 39.595 2.205 RESID 140 (D): H 8.630 8.630 8.707 -0.077 RESID 141 (E): N 116.800 116.800 118.722 -1.922 RESID 141 (E): HA 4.270 4.270 4.080 0.190 RESID 141 (E): C 176.200 176.200 177.692 -1.492 RESID 141 (E): CA 59.100 59.100 58.139 0.961 RESID 141 (E): CB 30.100 30.100 29.088 1.012 RESID 141 (E): H 8.500 8.500 7.954 0.546 RESID 142 (M): N 117.400 117.400 115.202 2.198 RESID 142 (M): HA 4.490 4.490 4.371 0.119 RESID 142 (M): C 172.900 172.900 176.039 -3.139 RESID 142 (M): CA 57.100 57.100 57.469 -0.370 RESID 142 (M): CB 33.400 33.400 33.800 -0.400 RESID 142 (M): H 7.960 7.960 7.792 0.168 RESID 143 (V): N 116.800 116.800 118.035 -1.235 RESID 143 (V): HA 4.790 4.790 4.554 0.236 RESID 143 (V): C 175.600 175.600 173.912 1.688 RESID 143 (V): CA 62.200 62.200 59.746 2.454 RESID 143 (V): CB 34.500 34.500 34.335 0.165 RESID 143 (V): H 7.120 7.120 7.974 -0.854 RESID 144 (A): N 131.000 131.000 132.741 -1.741 RESID 144 (A): HA 4.810 4.810 4.774 0.036 RESID 144 (A): C 175.800 175.800 175.677 0.123 RESID 144 (A): CA 51.500 51.500 50.731 0.769 RESID 144 (A): CB 22.600 22.600 20.529 2.071 RESID 144 (A): H 9.600 9.600 8.376 1.224 RESID 145 (M): N 122.400 122.400 125.260 -2.860 RESID 145 (M): HA 4.890 4.890 4.379 0.511 RESID 145 (M): C 176.900 176.900 174.773 2.127 RESID 145 (M): CA 54.000 54.000 55.935 -1.935 RESID 145 (M): CB 30.100 30.100 33.851 -3.751 RESID 145 (M): H 8.630 8.630 8.521 0.109 RESID 146 (L): N 125.400 125.400 126.802 -1.402 RESID 146 (L): HA 4.540 4.540 4.885 -0.345 RESID 146 (L): C 174.500 174.500 174.595 -0.095 RESID 146 (L): CA 53.900 53.900 51.311 2.589 RESID 146 (L): CB 42.800 42.800 45.220 -2.420 RESID 146 (L): H 7.880 7.880 8.260 -0.380 RESID 147 (P): HA 4.580 4.580 4.668 -0.088 RESID 147 (P): C 176.200 176.200 176.772 -0.572 RESID 147 (P): CA 63.300 63.300 62.079 1.221 RESID 147 (P): CB 33.600 33.600 33.340 0.260 RESID 148 (R): N 120.700 120.700 117.225 3.475 RESID 148 (R): HA 4.270 4.270 4.124 0.146 RESID 148 (R): C 175.500 175.500 176.064 -0.564 RESID 148 (R): CA 58.300 58.300 57.533 0.767 RESID 148 (R): CB 32.400 32.400 30.102 2.299 RESID 148 (R): H 8.540 8.540 8.475 0.065 RESID 149 (Q): N 115.000 115.000 120.345 -5.345 RESID 149 (Q): HA 4.720 4.720 4.182 0.538 RESID 149 (Q): C 174.300 174.300 174.933 -0.633 RESID 149 (Q): CA 55.900 55.900 57.151 -1.251 RESID 149 (Q): CB 29.700 29.700 28.402 1.298 RESID 149 (Q): H 7.770 7.770 8.200 -0.430 RESID 150 (E): N 117.800 117.800 121.180 -3.380 RESID 150 (E): HA 4.470 4.470 4.668 -0.198 RESID 150 (E): C 175.800 175.800 175.239 0.561 RESID 150 (E): CA 56.300 56.300 54.614 1.686 RESID 150 (E): CB 32.400 32.400 32.608 -0.208 RESID 150 (E): H 8.570 8.570 8.510 0.060 RESID 151 (E): N 119.200 119.200 122.832 -3.632 RESID 151 (E): HA 4.260 4.260 4.477 -0.217 RESID 151 (E): C 176.000 176.000 175.407 0.593 RESID 151 (E): CA 59.500 59.500 56.288 3.212 RESID 151 (E): CB 32.200 32.200 31.167 1.033 RESID 151 (E): H 8.000 8.000 8.812 -0.812 RESID 152 (C): N 122.100 122.100 119.386 2.714 RESID 152 (C): HA 5.140 5.140 4.854 0.286 RESID 152 (C): C 172.800 172.800 173.703 -0.903 RESID 152 (C): CA 54.000 54.000 58.005 -4.005 RESID 152 (C): CB 34.900 34.900 29.224 5.676 RESID 152 (C): H 9.620 9.620 8.301 1.319 RESID 153 (T): N 118.000 118.000 114.937 3.063 RESID 153 (T): HA 4.860 4.860 4.574 0.286 RESID 153 (T): C 173.000 173.000 173.761 -0.761 RESID 153 (T): CA 59.800 59.800 60.899 -1.099 RESID 153 (T): CB 72.500 72.500 70.272 2.228 RESID 153 (T): H 8.490 8.490 7.983 0.507 RESID 154 (V): N 114.900 114.900 119.260 -4.360 RESID 154 (V): HA 4.120 4.120 4.320 -0.200 RESID 154 (V): C 175.500 175.500 175.468 0.032 RESID 154 (V): CA 62.000 62.000 61.870 0.130 RESID 154 (V): CB 33.100 33.100 32.752 0.348 RESID 154 (V): H 6.920 6.920 8.086 -1.166 RESID 155 (D): N 124.100 124.100 122.051 2.049 RESID 155 (D): HA 4.490 4.490 4.580 -0.090 RESID 155 (D): C 175.800 175.800 177.108 -1.308 RESID 155 (D): CA 55.700 55.700 53.978 1.722 RESID 155 (D): CB 42.300 42.300 42.043 0.257 RESID 155 (D): H 8.390 8.390 8.273 0.117 RESID 156 (E): N 121.000 121.000 118.829 2.171 RESID 156 (E): HA 4.170 4.170 4.215 -0.045 RESID 156 (E): C 175.400 175.400 176.825 -1.425 RESID 156 (E): CA 57.500 57.500 57.979 -0.479 RESID 156 (E): CB 31.400 31.400 29.941 1.459 RESID 156 (E): H 8.450 8.450 8.587 -0.137 N HA C CA CB H RESID 5 (D): -1.311 -0.116 -0.298 1.170 1.054 -0.381 RESID 6 (R): -0.776 ----- -0.937 0.168 0.496 0.037 RESID 7 (S): -1.475 ----- ----- 1.183 1.003 -0.218 RESID 8 (E): -0.193 0.212 -0.639 -0.013 1.387 0.473 RESID 9 (I): -3.872 0.564 -0.483 1.600 2.216 0.314 RESID 10 (A): -1.474 -0.510 0.356 0.404 1.079 -0.786 RESID 11 (G): -2.627 ----- 0.094 0.261 ----- 0.383 RESID 12 (K): 1.011 -0.091 1.417 1.734 0.301 1.067 RESID 13 (W): -0.847 -0.564 -1.305 1.750 3.613 -0.402 RESID 14 (Y): -5.500 0.325 0.669 1.039 1.441 0.555 RESID 15 (V): -2.413 -0.176 -0.156 0.055 -0.025 0.104 RESID 16 (V): -5.057 0.112 1.957 1.181 0.358 -0.393 RESID 17 (A): 1.951 0.306 0.009 0.746 2.760 0.119 RESID 18 (L): -3.863 0.212 2.235 0.349 3.597 0.540 RESID 19 (A): -3.638 -0.130 -1.564 2.603 0.337 -0.637 RESID 20 (S): 0.977 -0.667 -2.075 -0.286 -1.191 -0.901 RESID 21 (N): -0.249 0.360 1.607 -0.272 0.035 -0.367 RESID 22 (T): -5.272 0.346 -0.075 2.694 2.584 0.830 RESID 23 (E): -7.170 0.944 1.056 1.790 1.004 0.362 RESID 24 (F): -0.252 -0.238 -1.768 3.712 3.265 2.032 RESID 25 (F): -0.844 -0.480 -0.996 2.170 1.447 -0.373 RESID 26 (L): -2.106 -0.382 0.321 0.529 0.816 0.766 RESID 27 (R): -3.392 0.109 0.204 -0.270 1.868 -0.641 RESID 28 (E): -1.431 0.073 -0.608 -1.845 0.807 -0.300 RESID 29 (K): -0.105 -0.008 -0.162 1.103 -0.899 -0.841 RESID 30 (D): 1.855 -0.115 -0.298 0.863 -0.528 0.483 RESID 31 (K): 0.667 -0.049 0.339 0.341 1.093 -0.087 RESID 32 (M): 2.822 -0.035 0.658 2.124 -0.734 -0.138 RESID 33 (K): 2.218 0.101 -3.756 1.314 4.257 0.755 RESID 34 (M): -0.044 -0.202 -1.074 2.702 2.644 0.260 RESID 35 (A): 1.190 0.153 0.056 0.547 1.358 -1.054 RESID 36 (M): 2.071 -0.052 -1.983 3.440 3.080 0.178 RESID 37 (A): 0.679 0.367 0.717 -0.606 1.550 -0.460 RESID 38 (R): 1.579 0.325 1.226 0.134 1.332 1.235 RESID 39 (I): 2.903 0.029 0.803 1.493 0.963 0.512 RESID 40 (S): 1.310 -0.006 ----- 0.798 -0.062 0.827 RESID 41 (F): 0.693 -0.072 -0.396 2.481 2.942 0.029 RESID 42 (L): 1.007 0.521 -1.125 -0.790 1.415 0.424 RESID 43 (G): 5.769 ----- -0.092 0.888 ----- 0.478 RESID 44 (E): -0.242 -0.072 0.749 0.684 1.175 0.049 RESID 45 (D): 2.319 0.088 -1.535 1.532 2.276 0.327 RESID 46 (E): -1.383 0.909 0.599 0.172 2.069 -0.891 RESID 47 (L): -0.619 -0.173 -0.970 2.320 0.219 -0.275 RESID 48 (K): 0.525 0.420 -0.196 0.521 1.493 0.610 RESID 49 (V): 0.149 -0.191 -0.032 1.663 -0.063 0.193 RESID 50 (S): 1.544 0.631 ----- 1.862 -0.123 0.177 RESID 51 (Y): -0.674 -0.132 2.791 2.099 1.196 1.198 RESID 52 (A): -1.270 -0.016 -0.428 2.088 0.484 -0.783 RESID 53 (V): -0.687 0.122 0.429 1.145 1.994 0.956 RESID 54 (P): ----- 0.130 ----- 2.514 1.163 ----- RESID 55 (K): -3.407 0.111 ----- 1.451 0.219 -0.471 RESID 56 (P): ----- 0.086 0.099 1.302 0.481 ----- RESID 57 (N): -0.614 -0.003 -0.209 0.953 0.636 0.235 RESID 58 (G): -0.857 ----- -0.997 2.383 ----- -0.434 RESID 60 (R): 3.660 -0.110 -0.091 0.955 -0.227 0.736 RESID 61 (K): -0.570 0.546 0.837 0.894 1.020 -0.012 RESID 62 (W): -3.568 -0.074 -1.566 1.278 0.829 -0.815 RESID 63 (E): -2.357 1.551 1.223 0.995 2.713 0.539 RESID 64 (T): 1.564 0.541 -0.790 1.865 0.414 0.882 RESID 65 (T): -1.417 0.680 1.198 -0.135 1.540 -0.280 RESID 66 (F): -2.598 0.145 0.514 1.142 3.350 -0.013 RESID 67 (K): -2.104 0.640 1.030 1.106 1.310 0.191 RESID 68 (K): 4.005 0.354 0.741 1.343 2.162 0.193 RESID 69 (T): -0.421 -0.013 0.356 1.814 -0.571 0.069 RESID 70 (S): -4.686 -0.328 -1.190 1.373 0.678 -0.088 RESID 71 (D): -1.682 0.178 -0.247 -0.667 1.838 0.312 RESID 72 (D): 4.030 -0.113 0.124 2.096 1.424 0.718 RESID 73 (G): -4.992 ----- -1.021 -0.236 ----- 0.133 RESID 74 (E): -2.385 0.117 -1.020 -0.243 0.497 0.612 RESID 75 (V): 2.103 0.806 0.253 1.624 -1.933 0.363 RESID 76 (Y): 2.852 -0.157 -1.270 1.583 2.284 1.040 RESID 77 (Y): 2.451 0.501 0.889 1.754 2.876 -0.005 RESID 78 (S): 6.725 0.456 -0.744 0.821 1.692 0.203 RESID 79 (E): 1.674 -0.040 0.926 0.022 0.911 0.154 RESID 80 (E): 1.337 -0.163 0.006 1.864 0.733 0.128 RESID 81 (A): -1.066 -0.151 -0.656 1.373 1.136 0.159 RESID 82 (K): 1.509 -0.060 0.604 -0.036 0.667 0.012 RESID 83 (K): -1.397 0.100 -2.082 0.145 2.770 -0.294 RESID 84 (K): 4.358 0.178 0.467 0.934 1.257 0.829 RESID 85 (V): 2.906 -0.184 -1.445 1.752 1.604 0.953 RESID 86 (E): -3.720 0.515 0.767 0.484 0.883 0.586 RESID 87 (V): -2.478 0.053 1.049 -0.310 0.087 -0.319 RESID 88 (L): -2.124 -0.245 0.703 1.417 1.397 0.363 RESID 89 (D): -2.855 0.029 -0.150 1.069 2.530 -0.631 RESID 90 (T): 0.378 -0.834 -3.349 -0.258 -1.542 -0.204 RESID 91 (D): -6.186 0.314 -0.006 -0.390 0.642 -2.062 RESID 92 (Y): 0.531 -0.469 -0.518 2.747 0.406 0.743 RESID 93 (K): -2.507 0.311 -0.141 2.956 2.728 -0.264 RESID 94 (S): 6.606 0.305 ----- 2.200 2.980 2.908 RESID 95 (Y): 6.712 0.838 -0.036 2.218 1.696 1.377 RESID 96 (A): -0.690 -0.387 -0.001 1.714 1.147 0.381 RESID 97 (V): -1.360 -0.109 -0.289 1.794 0.450 0.371 RESID 98 (I): 5.391 0.362 -0.204 -0.593 0.189 1.336 RESID 99 (Y): 1.360 0.446 -0.452 0.424 2.716 1.415 RESID 100 (A): 3.158 0.259 -0.179 1.474 3.076 1.203 RESID 101 (T): -0.032 0.659 0.751 0.686 1.771 0.975 RESID 102 (R): -3.233 -0.009 -0.007 0.835 2.623 0.721 RESID 103 (V): -4.565 0.163 1.084 1.918 -0.827 -0.272 RESID 104 (K): 1.526 -0.141 -0.106 1.744 1.944 0.259 RESID 106 (G): 22.946 ----- ----- 1.472 ----- -0.428 RESID 107 (R): 0.217 -0.079 0.193 0.290 0.050 -0.147 RESID 108 (T): -0.321 -0.037 0.118 2.568 -0.966 0.276 RESID 109 (L): 4.223 -0.107 1.388 0.290 0.336 0.802 RESID 110 (H): -3.691 0.842 2.091 1.310 2.058 0.309 RESID 111 (M): 7.633 -0.065 0.374 1.811 0.908 0.239 RESID 112 (M): 4.144 0.670 -0.385 1.240 2.955 0.230 RESID 113 (R): -4.994 0.250 0.391 1.132 4.465 0.859 RESID 114 (L): -4.399 -0.562 -0.172 0.909 -1.588 -1.178 RESID 115 (Y): -1.540 0.126 3.003 3.095 0.491 0.834 RESID 116 (S): -2.516 1.124 1.501 1.809 2.273 1.081 RESID 117 (R): 6.238 -0.400 -0.316 2.092 1.935 0.288 RESID 118 (S): -0.716 0.187 0.820 0.187 1.010 0.575 RESID 119 (P): ----- 0.109 -0.592 0.378 0.532 ----- RESID 120 (E): 2.514 -0.169 -0.445 0.325 -1.145 -0.014 RESID 121 (V): 5.285 -0.097 -1.441 1.043 1.171 -0.509 RESID 122 (S): 0.625 -0.053 ----- 1.968 0.593 0.263 RESID 123 (P): ----- ----- -2.150 0.362 ----- ----- RESID 124 (A): 1.122 -0.075 0.676 1.434 1.118 -0.250 RESID 125 (A): -0.200 0.406 -0.184 1.111 1.051 -0.705 RESID 126 (T): -1.174 0.141 -0.248 2.534 -0.770 0.276 RESID 127 (A): -1.408 -0.001 2.306 1.195 0.242 0.247 RESID 128 (I): 1.061 -0.029 0.340 2.244 2.495 -0.578 RESID 129 (F): 0.989 0.003 -0.993 1.188 1.836 0.518 RESID 130 (R): -3.016 -0.455 1.121 1.975 0.267 0.723 RESID 131 (K): 2.701 0.113 0.099 0.744 0.965 0.327 RESID 132 (L): 3.832 -0.040 0.969 0.752 1.581 1.054 RESID 133 (A): 1.249 0.446 1.114 1.651 -0.016 1.483 RESID 134 (G): 1.477 ----- 1.804 1.092 ----- -0.368 RESID 135 (E): 0.293 -0.138 0.115 1.205 0.856 0.204 RESID 136 (R): 0.472 -0.225 -1.734 0.834 -1.488 -0.211 RESID 137 (N): -6.284 -0.278 -0.680 1.706 0.445 -0.755 RESID 138 (Y): 2.029 0.440 0.764 1.552 -2.272 -0.015 RESID 139 (T): 4.173 0.245 0.259 2.971 -0.260 -0.221 RESID 140 (D): -5.449 0.101 0.831 1.745 2.205 -0.077 RESID 141 (E): -1.922 0.190 -1.492 0.961 1.012 0.546 RESID 142 (M): 2.198 0.119 -3.139 -0.370 -0.400 0.168 RESID 143 (V): -1.235 0.236 1.688 2.454 0.165 -0.854 RESID 144 (A): -1.741 0.036 0.123 0.769 2.071 1.224 RESID 145 (M): -2.860 0.511 2.127 -1.935 -3.751 0.109 RESID 146 (L): -1.402 -0.345 -0.095 2.589 -2.420 -0.380 RESID 147 (P): ----- -0.088 -0.572 1.221 0.260 ----- RESID 148 (R): 3.475 0.146 -0.564 0.767 2.299 0.065 RESID 149 (Q): -5.345 0.538 -0.633 -1.251 1.298 -0.430 RESID 150 (E): -3.380 -0.198 0.561 1.686 -0.208 0.060 RESID 151 (E): -3.632 -0.217 0.593 3.212 1.033 -0.812 RESID 152 (C): 2.714 0.286 -0.903 -4.005 5.676 1.319 RESID 153 (T): 3.063 0.286 -0.761 -1.099 2.228 0.507 RESID 154 (V): -4.360 -0.200 0.032 0.130 0.348 -1.166 RESID 155 (D): 2.049 -0.090 -1.308 1.722 0.257 0.117 RESID 156 (E): 2.171 -0.045 -1.425 -0.479 1.459 -0.137 DATA CS_STAT_INFO N RMS: 3.548 ppm Count: 145 Average Difference: -0.019 +/- 3.560 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 147 Average Difference: -0.111 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 143 Average Difference: 0.034 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 151 Average Difference: -1.100 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 144 Average Difference: -1.061 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 145 Average Difference: -0.184 +/- 0.674 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.667 0.133 RESID 4 (P): CA 64.300 64.300 63.632 0.668 RESID 4 (P): CB 33.000 33.000 32.488 0.512 RESID 5 (D): N 119.400 119.400 115.486 3.914 RESID 5 (D): HA 4.510 4.510 4.496 0.014 RESID 5 (D): C 177.100 177.100 176.670 0.430 RESID 5 (D): CA 54.800 54.800 54.356 0.444 RESID 5 (D): CB 42.400 42.400 40.255 2.145 RESID 5 (D): H 8.090 8.090 8.229 -0.139 RESID 6 (R): N 124.800 124.800 120.450 4.350 RESID 6 (R): C 177.300 177.300 178.283 -0.983 RESID 6 (R): CA 59.000 59.000 58.596 0.404 RESID 6 (R): CB 30.500 30.500 29.865 0.635 RESID 6 (R): H 8.590 8.590 8.184 0.406 RESID 7 (S): N 113.800 113.800 113.039 0.761 RESID 7 (S): CA 62.400 62.400 60.896 1.504 RESID 7 (S): CB 63.800 63.800 62.917 0.883 RESID 7 (S): H 8.240 8.240 8.305 -0.065 RESID 8 (E): N 120.200 120.200 120.274 -0.074 RESID 8 (E): HA 4.330 4.330 4.113 0.217 RESID 8 (E): C 177.100 177.100 177.198 -0.098 RESID 8 (E): CA 58.700 58.700 58.425 0.275 RESID 8 (E): CB 30.900 30.900 29.713 1.187 RESID 8 (E): H 8.030 8.030 7.536 0.494 RESID 9 (I): N 112.800 112.800 118.998 -6.198 RESID 9 (I): HA 4.350 4.350 3.933 0.417 RESID 9 (I): C 175.000 175.000 174.863 0.137 RESID 9 (I): CA 63.400 63.400 62.183 1.217 RESID 9 (I): CB 40.000 40.000 38.807 1.193 RESID 9 (I): H 7.530 7.530 7.413 0.117 RESID 10 (A): N 120.400 120.400 121.495 -1.095 RESID 10 (A): HA 4.070 4.070 4.537 -0.467 RESID 10 (A): C 177.500 177.500 177.483 0.017 RESID 10 (A): CA 54.000 54.000 54.326 -0.326 RESID 10 (A): CB 20.400 20.400 18.793 1.607 RESID 10 (A): H 7.410 7.410 8.248 -0.838 RESID 11 (G): N 108.300 108.300 111.405 -3.105 RESID 11 (G): C 173.700 173.700 173.482 0.218 RESID 11 (G): CA 45.300 45.300 45.101 0.199 RESID 11 (G): H 8.780 8.780 8.731 0.049 RESID 12 (K): N 122.300 122.300 120.312 1.988 RESID 12 (K): HA 4.830 4.830 4.907 -0.077 RESID 12 (K): C 175.900 175.900 175.010 0.890 RESID 12 (K): CA 58.300 58.300 55.972 2.328 RESID 12 (K): CB 35.000 35.000 35.006 -0.006 RESID 12 (K): H 8.740 8.740 8.062 0.678 RESID 13 (W): N 126.000 126.000 125.084 0.916 RESID 13 (W): HA 4.630 4.630 4.893 -0.263 RESID 13 (W): C 173.300 173.300 174.714 -1.414 RESID 13 (W): CA 57.700 57.700 56.115 1.585 RESID 13 (W): CB 35.400 35.400 31.065 4.335 RESID 13 (W): H 9.440 9.440 9.588 -0.148 RESID 14 (Y): N 118.300 118.300 123.245 -4.945 RESID 14 (Y): HA 5.050 5.050 4.827 0.223 RESID 14 (Y): C 175.400 175.400 174.782 0.618 RESID 14 (Y): CA 58.800 58.800 57.866 0.934 RESID 14 (Y): CB 41.500 41.500 40.215 1.285 RESID 14 (Y): H 9.370 9.370 8.661 0.709 RESID 15 (V): N 124.200 124.200 125.440 -1.240 RESID 15 (V): HA 4.040 4.040 3.707 0.333 RESID 15 (V): C 175.500 175.500 175.491 0.009 RESID 15 (V): CA 62.700 62.700 61.961 0.739 RESID 15 (V): CB 32.400 32.400 31.314 1.086 RESID 15 (V): H 9.000 9.000 8.984 0.016 RESID 16 (V): N 114.600 114.600 124.887 -10.287 RESID 16 (V): HA 4.650 4.650 4.426 0.224 RESID 16 (V): C 175.900 175.900 174.470 1.430 RESID 16 (V): CA 62.200 62.200 61.647 0.553 RESID 16 (V): CB 33.600 33.600 33.390 0.210 RESID 16 (V): H 8.420 8.420 7.747 0.673 RESID 17 (A): N 122.900 122.900 121.408 1.492 RESID 17 (A): HA 5.270 5.270 5.002 0.268 RESID 17 (A): C 174.200 174.200 175.652 -1.452 RESID 17 (A): CA 53.100 53.100 49.819 3.281 RESID 17 (A): CB 24.100 24.100 21.203 2.897 RESID 17 (A): H 7.590 7.590 7.260 0.330 RESID 18 (L): N 118.000 118.000 121.991 -3.991 RESID 18 (L): HA 5.440 5.440 5.156 0.284 RESID 18 (L): C 176.100 176.100 174.345 1.755 RESID 18 (L): CA 54.000 54.000 54.956 -0.956 RESID 18 (L): CB 49.800 49.800 47.254 2.546 RESID 18 (L): H 8.570 8.570 8.052 0.518 RESID 19 (A): N 120.300 120.300 123.545 -3.245 RESID 19 (A): HA 5.430 5.430 5.584 -0.154 RESID 19 (A): C 174.400 174.400 175.060 -0.660 RESID 19 (A): CA 52.700 52.700 51.368 1.332 RESID 19 (A): CB 23.100 23.100 22.638 0.462 RESID 19 (A): H 8.360 8.360 8.319 0.041 RESID 20 (S): N 114.200 114.200 113.523 0.677 RESID 20 (S): HA 3.890 3.890 4.838 -0.948 RESID 20 (S): C 170.700 170.700 172.521 -1.821 RESID 20 (S): CA 57.200 57.200 57.617 -0.417 RESID 20 (S): CB 64.200 64.200 65.682 -1.482 RESID 20 (S): H 7.450 7.450 8.288 -0.838 RESID 21 (N): N 117.500 117.500 118.206 -0.706 RESID 21 (N): HA 5.220 5.220 4.884 0.336 RESID 21 (N): C 176.500 176.500 175.109 1.391 RESID 21 (N): CA 52.500 52.500 52.620 -0.120 RESID 21 (N): CB 40.300 40.300 40.320 -0.020 RESID 21 (N): H 7.980 7.980 8.354 -0.374 RESID 22 (T): N 112.100 112.100 119.639 -7.539 RESID 22 (T): HA 4.420 4.420 4.428 -0.008 RESID 22 (T): C 174.800 174.800 175.077 -0.277 RESID 22 (T): CA 63.200 63.200 62.819 0.381 RESID 22 (T): CB 71.800 71.800 69.224 2.576 RESID 22 (T): H 8.140 8.140 7.391 0.749 RESID 23 (E): N 122.700 122.700 127.690 -4.990 RESID 23 (E): HA 4.750 4.750 3.890 0.860 RESID 23 (E): C 178.800 178.800 177.462 1.338 RESID 23 (E): CA 61.300 61.300 59.757 1.543 RESID 23 (E): CB 30.300 30.300 29.527 0.773 RESID 23 (E): H 8.980 8.980 8.599 0.381 RESID 24 (F): N 118.200 118.200 119.714 -1.514 RESID 24 (F): HA 3.980 3.980 4.254 -0.274 RESID 24 (F): C 175.900 175.900 176.810 -0.910 RESID 24 (F): CA 62.900 62.900 60.397 2.503 RESID 24 (F): CB 40.700 40.700 39.030 1.670 RESID 24 (F): H 8.610 8.610 7.893 0.717 RESID 25 (F): N 119.000 119.000 118.492 0.508 RESID 25 (F): HA 3.840 3.840 4.086 -0.246 RESID 25 (F): C 176.500 176.500 177.406 -0.906 RESID 25 (F): CA 62.800 62.800 63.048 -0.248 RESID 25 (F): CB 40.400 40.400 39.170 1.230 RESID 25 (F): H 7.730 7.730 8.320 -0.590 RESID 26 (L): N 115.900 115.900 117.112 -1.212 RESID 26 (L): HA 3.730 3.730 4.015 -0.285 RESID 26 (L): C 179.200 179.200 178.837 0.363 RESID 26 (L): CA 58.700 58.700 57.973 0.727 RESID 26 (L): CB 42.000 42.000 40.991 1.009 RESID 26 (L): H 8.380 8.380 7.635 0.745 RESID 27 (R): N 116.900 116.900 119.962 -3.062 RESID 27 (R): HA 4.110 4.110 3.987 0.123 RESID 27 (R): C 178.400 178.400 177.933 0.467 RESID 27 (R): CA 59.200 59.200 58.843 0.357 RESID 27 (R): CB 32.100 32.100 30.301 1.799 RESID 27 (R): H 7.720 7.720 7.902 -0.182 RESID 28 (E): N 116.000 116.000 117.601 -1.601 RESID 28 (E): HA 4.360 4.360 4.067 0.293 RESID 28 (E): C 178.200 178.200 178.861 -0.661 RESID 28 (E): CA 56.700 56.700 58.426 -1.726 RESID 28 (E): CB 30.900 30.900 29.832 1.068 RESID 28 (E): H 7.660 7.660 7.723 -0.063 RESID 29 (K): N 120.700 120.700 119.150 1.550 RESID 29 (K): HA 4.140 4.140 4.104 0.036 RESID 29 (K): C 177.900 177.900 178.937 -1.037 RESID 29 (K): CA 59.900 59.900 58.235 1.665 RESID 29 (K): CB 31.400 31.400 31.857 -0.457 RESID 29 (K): H 7.910 7.910 8.401 -0.491 RESID 30 (D): N 118.800 118.800 117.850 0.950 RESID 30 (D): HA 4.390 4.390 4.414 -0.024 RESID 30 (D): C 177.000 177.000 176.788 0.212 RESID 30 (D): CA 57.200 57.200 56.311 0.889 RESID 30 (D): CB 40.600 40.600 40.482 0.118 RESID 30 (D): H 8.390 8.390 7.821 0.569 RESID 31 (K): N 118.000 118.000 117.153 0.847 RESID 31 (K): HA 4.390 4.390 4.304 0.086 RESID 31 (K): C 177.200 177.200 176.332 0.868 RESID 31 (K): CA 57.000 57.000 56.586 0.415 RESID 31 (K): CB 34.200 34.200 33.316 0.884 RESID 31 (K): H 8.110 8.110 7.762 0.348 RESID 32 (M): N 120.300 120.300 118.184 2.116 RESID 32 (M): HA 4.520 4.520 4.334 0.186 RESID 32 (M): C 176.200 176.200 175.449 0.751 RESID 32 (M): CA 58.000 58.000 56.169 1.831 RESID 32 (M): CB 33.500 33.500 33.766 -0.266 RESID 32 (M): H 7.240 7.240 7.513 -0.273 RESID 33 (K): N 120.200 120.200 116.390 3.810 RESID 33 (K): HA 4.700 4.700 4.560 0.140 RESID 33 (K): C 173.000 173.000 175.323 -2.323 RESID 33 (K): CA 56.100 56.100 54.845 1.255 RESID 33 (K): CB 39.100 39.100 34.883 4.217 RESID 33 (K): H 8.560 8.560 8.189 0.371 RESID 34 (M): N 118.300 118.300 120.634 -2.334 RESID 34 (M): HA 4.080 4.080 4.400 -0.320 RESID 34 (M): C 173.800 173.800 175.318 -1.518 RESID 34 (M): CA 59.500 59.500 56.462 3.038 RESID 34 (M): CB 35.700 35.700 33.466 2.234 RESID 34 (M): H 8.370 8.370 8.059 0.311 RESID 35 (A): N 126.000 126.000 128.371 -2.371 RESID 35 (A): HA 5.260 5.260 5.239 0.021 RESID 35 (A): C 176.100 176.100 176.104 -0.004 RESID 35 (A): CA 50.600 50.600 50.211 0.389 RESID 35 (A): CB 23.800 23.800 22.416 1.384 RESID 35 (A): H 7.360 7.360 8.975 -1.615 RESID 36 (M): N 117.100 117.100 114.923 2.177 RESID 36 (M): HA 5.280 5.280 5.426 -0.146 RESID 36 (M): C 172.600 172.600 174.486 -1.886 RESID 36 (M): CA 56.100 56.100 52.599 3.501 RESID 36 (M): CB 39.600 39.600 36.243 3.357 RESID 36 (M): H 8.920 8.920 8.986 -0.066 RESID 37 (A): N 121.700 121.700 120.569 1.131 RESID 37 (A): HA 5.430 5.430 4.839 0.591 RESID 37 (A): C 175.400 175.400 175.164 0.236 RESID 37 (A): CA 51.200 51.200 51.591 -0.391 RESID 37 (A): CB 24.400 24.400 22.619 1.781 RESID 37 (A): H 8.980 8.980 8.949 0.031 RESID 38 (R): N 120.400 120.400 119.479 0.921 RESID 38 (R): HA 5.150 5.150 4.832 0.318 RESID 38 (R): C 174.900 174.900 173.841 1.059 RESID 38 (R): CA 55.200 55.200 55.036 0.164 RESID 38 (R): CB 34.600 34.600 34.077 0.523 RESID 38 (R): H 9.180 9.180 7.901 1.279 RESID 39 (I): N 126.000 126.000 124.479 1.521 RESID 39 (I): HA 4.920 4.920 4.946 -0.026 RESID 39 (I): C 175.100 175.100 174.382 0.718 RESID 39 (I): CA 60.200 60.200 58.565 1.635 RESID 39 (I): CB 41.400 41.400 40.763 0.637 RESID 39 (I): H 8.930 8.930 8.532 0.398 RESID 40 (S): N 121.700 121.700 121.560 0.140 RESID 40 (S): HA 4.630 4.630 4.784 -0.154 RESID 40 (S): CA 57.900 57.900 56.469 1.431 RESID 40 (S): CB 66.300 66.300 66.047 0.253 RESID 40 (S): H 8.780 8.780 8.482 0.298 RESID 41 (F): N 122.300 122.300 122.628 -0.328 RESID 41 (F): HA 4.650 4.650 4.625 0.025 RESID 41 (F): C 175.900 175.900 176.264 -0.364 RESID 41 (F): CA 60.100 60.100 58.120 1.980 RESID 41 (F): CB 40.700 40.700 37.817 2.883 RESID 41 (F): H 9.080 9.080 8.927 0.153 RESID 42 (L): N 125.100 125.100 124.574 0.526 RESID 42 (L): HA 4.630 4.630 4.131 0.499 RESID 42 (L): C 176.400 176.400 177.739 -1.339 RESID 42 (L): CA 55.500 55.500 56.266 -0.765 RESID 42 (L): CB 43.800 43.800 42.350 1.450 RESID 42 (L): H 8.540 8.540 7.970 0.570 RESID 43 (G): N 108.700 108.700 103.190 5.510 RESID 43 (G): C 173.700 173.700 173.966 -0.266 RESID 43 (G): CA 45.900 45.900 44.897 1.003 RESID 43 (G): H 8.310 8.310 7.863 0.447 RESID 44 (E): N 120.300 120.300 120.734 -0.434 RESID 44 (E): HA 4.110 4.110 4.211 -0.101 RESID 44 (E): C 177.200 177.200 176.460 0.740 RESID 44 (E): CA 59.600 59.600 58.936 0.664 RESID 44 (E): CB 30.800 30.800 29.814 0.986 RESID 44 (E): H 8.900 8.900 8.699 0.201 RESID 45 (D): N 115.200 115.200 116.323 -1.123 RESID 45 (D): HA 4.870 4.870 4.867 0.003 RESID 45 (D): C 174.500 174.500 174.625 -0.125 RESID 45 (D): CA 54.800 54.800 53.865 0.934 RESID 45 (D): CB 42.700 42.700 40.715 1.985 RESID 45 (D): H 8.500 8.500 8.224 0.276 RESID 46 (E): N 117.800 117.800 118.860 -1.060 RESID 46 (E): HA 5.570 5.570 4.962 0.608 RESID 46 (E): C 174.800 174.800 174.377 0.423 RESID 46 (E): CA 56.300 56.300 55.499 0.801 RESID 46 (E): CB 35.000 35.000 33.888 1.112 RESID 46 (E): H 7.450 7.450 8.202 -0.752 RESID 47 (L): N 124.200 124.200 122.219 1.981 RESID 47 (L): HA 4.880 4.880 5.198 -0.318 RESID 47 (L): C 173.900 173.900 174.758 -0.858 RESID 47 (L): CA 55.300 55.300 52.992 2.308 RESID 47 (L): CB 46.100 46.100 46.155 -0.055 RESID 47 (L): H 9.160 9.160 8.826 0.334 RESID 48 (K): N 123.800 123.800 122.561 1.239 RESID 48 (K): HA 4.950 4.950 4.632 0.318 RESID 48 (K): C 174.300 174.300 174.607 -0.307 RESID 48 (K): CA 56.000 56.000 55.392 0.608 RESID 48 (K): CB 35.800 35.800 34.713 1.087 RESID 48 (K): H 9.020 9.020 8.632 0.388 RESID 49 (V): N 126.600 126.600 126.847 -0.247 RESID 49 (V): HA 4.610 4.610 4.871 -0.261 RESID 49 (V): C 173.800 173.800 174.079 -0.279 RESID 49 (V): CA 61.300 61.300 60.024 1.276 RESID 49 (V): CB 35.300 35.300 35.590 -0.290 RESID 49 (V): H 8.920 8.920 9.095 -0.175 RESID 50 (S): N 120.900 120.900 119.459 1.441 RESID 50 (S): HA 4.860 4.860 4.848 0.012 RESID 50 (S): CA 57.300 57.300 56.059 1.241 RESID 50 (S): CB 65.100 65.100 65.080 0.020 RESID 50 (S): H 8.360 8.360 8.432 -0.072 RESID 51 (Y): N 122.000 122.000 123.019 -1.019 RESID 51 (Y): HA 4.850 4.850 4.815 0.035 RESID 51 (Y): C 176.800 176.800 173.398 3.402 RESID 51 (Y): CA 58.200 58.200 55.883 2.317 RESID 51 (Y): CB 42.600 42.600 40.656 1.944 RESID 51 (Y): H 8.990 8.990 8.541 0.449 RESID 52 (A): N 124.000 124.000 125.263 -1.263 RESID 52 (A): HA 4.870 4.870 4.639 0.231 RESID 52 (A): C 174.800 174.800 175.012 -0.212 RESID 52 (A): CA 53.000 53.000 50.616 2.384 RESID 52 (A): CB 21.800 21.800 21.438 0.362 RESID 52 (A): H 8.640 8.640 9.251 -0.611 RESID 53 (V): N 124.300 124.300 124.263 0.037 RESID 53 (V): HA 4.770 4.770 4.531 0.239 RESID 53 (V): C 174.200 174.200 173.822 0.378 RESID 53 (V): CA 59.300 59.300 58.348 0.952 RESID 53 (V): CB 36.500 36.500 34.426 2.074 RESID 53 (V): H 9.120 9.120 8.256 0.864 RESID 54 (P): HA 4.700 4.700 4.519 0.181 RESID 54 (P): CA 64.700 64.700 62.671 2.029 RESID 54 (P): CB 32.900 32.900 32.616 0.284 RESID 55 (K): N 121.100 121.100 121.216 -0.116 RESID 55 (K): HA 4.930 4.930 4.742 0.188 RESID 55 (K): CA 54.600 54.600 53.986 0.614 RESID 55 (K): CB 33.400 33.400 33.822 -0.422 RESID 55 (K): H 8.040 8.040 8.146 -0.106 RESID 56 (P): HA 4.280 4.280 4.229 0.051 RESID 56 (P): C 177.200 177.200 176.232 0.968 RESID 56 (P): CA 66.400 66.400 64.756 1.644 RESID 56 (P): CB 32.300 32.300 31.667 0.633 RESID 57 (N): N 114.200 114.200 113.438 0.762 RESID 57 (N): HA 4.720 4.720 4.767 -0.047 RESID 57 (N): C 174.900 174.900 175.082 -0.182 RESID 57 (N): CA 54.000 54.000 53.108 0.892 RESID 57 (N): CB 39.300 39.300 39.626 -0.326 RESID 57 (N): H 8.370 8.370 8.370 0.000 RESID 58 (G): N 106.500 106.500 108.061 -1.561 RESID 58 (G): C 172.000 172.000 171.403 0.597 RESID 58 (G): CA 47.000 47.000 45.244 1.756 RESID 58 (G): H 7.810 7.810 8.352 -0.542 RESID 60 (R): N 132.300 132.300 124.879 7.421 RESID 60 (R): HA 4.580 4.580 4.721 -0.141 RESID 60 (R): C 174.000 174.000 173.950 0.050 RESID 60 (R): CA 56.500 56.500 55.622 0.878 RESID 60 (R): CB 32.400 32.400 32.391 0.009 RESID 60 (R): H 9.120 9.120 8.520 0.600 RESID 61 (K): N 126.200 126.200 127.696 -1.496 RESID 61 (K): HA 5.520 5.520 4.836 0.684 RESID 61 (K): C 175.900 175.900 174.894 1.006 RESID 61 (K): CA 56.100 56.100 55.203 0.897 RESID 61 (K): CB 36.100 36.100 35.173 0.927 RESID 61 (K): H 8.500 8.500 8.504 -0.004 RESID 62 (W): N 121.900 121.900 125.361 -3.461 RESID 62 (W): HA 4.860 4.860 5.025 -0.165 RESID 62 (W): C 171.900 171.900 173.979 -2.079 RESID 62 (W): CA 57.700 57.700 55.762 1.938 RESID 62 (W): CB 31.300 31.300 31.186 0.114 RESID 62 (W): H 8.070 8.070 8.089 -0.019 RESID 63 (E): N 117.100 117.100 121.458 -4.358 RESID 63 (E): HA 5.610 5.610 5.021 0.589 RESID 63 (E): C 175.500 175.500 175.605 -0.105 RESID 63 (E): CA 55.200 55.200 55.193 0.007 RESID 63 (E): CB 35.100 35.100 33.576 1.524 RESID 63 (E): H 8.450 8.450 8.511 -0.061 RESID 64 (T): N 117.400 117.400 121.263 -3.863 RESID 64 (T): HA 4.600 4.600 4.724 -0.124 RESID 64 (T): C 171.800 171.800 173.187 -1.387 RESID 64 (T): CA 63.000 63.000 61.708 1.292 RESID 64 (T): CB 72.700 72.700 72.021 0.679 RESID 64 (T): H 8.980 8.980 9.459 -0.479 RESID 65 (T): N 119.100 119.100 120.332 -1.232 RESID 65 (T): HA 5.260 5.260 5.082 0.178 RESID 65 (T): C 173.700 173.700 172.981 0.719 RESID 65 (T): CA 62.300 62.300 62.094 0.206 RESID 65 (T): CB 71.100 71.100 70.326 0.774 RESID 65 (T): H 8.380 8.380 8.873 -0.493 RESID 66 (F): N 123.400 123.400 125.495 -2.095 RESID 66 (F): HA 4.830 4.830 4.853 -0.023 RESID 66 (F): C 174.200 174.200 172.627 1.573 RESID 66 (F): CA 58.100 58.100 55.797 2.303 RESID 66 (F): CB 45.600 45.600 41.479 4.121 RESID 66 (F): H 9.590 9.590 9.294 0.296 RESID 67 (K): N 119.700 119.700 126.100 -6.400 RESID 67 (K): HA 5.520 5.520 4.600 0.920 RESID 67 (K): C 176.500 176.500 175.695 0.805 RESID 67 (K): CA 55.500 55.500 53.764 1.736 RESID 67 (K): CB 37.300 37.300 36.548 0.752 RESID 67 (K): H 8.880 8.880 8.926 -0.046 RESID 68 (K): N 129.100 129.100 124.347 4.753 RESID 68 (K): HA 4.880 4.880 4.590 0.290 RESID 68 (K): C 177.400 177.400 176.421 0.979 RESID 68 (K): CA 58.700 58.700 57.474 1.226 RESID 68 (K): CB 35.300 35.300 32.653 2.647 RESID 68 (K): H 8.850 8.850 8.077 0.773 RESID 69 (T): N 118.500 118.500 119.096 -0.596 RESID 69 (T): HA 4.710 4.710 4.656 0.054 RESID 69 (T): C 174.600 174.600 174.809 -0.209 RESID 69 (T): CA 61.900 61.900 59.508 2.392 RESID 69 (T): CB 70.800 70.800 69.690 1.110 RESID 69 (T): H 8.720 8.720 8.458 0.262 RESID 70 (S): N 111.800 111.800 118.589 -6.789 RESID 70 (S): HA 4.420 4.420 4.584 -0.164 RESID 70 (S): C 174.500 174.500 174.261 0.239 RESID 70 (S): CA 59.300 59.300 58.311 0.989 RESID 70 (S): CB 64.400 64.400 61.578 2.822 RESID 70 (S): H 8.350 8.350 8.686 -0.336 RESID 71 (D): N 121.100 121.100 123.348 -2.248 RESID 71 (D): HA 4.380 4.380 4.476 -0.096 RESID 71 (D): C 175.600 175.600 176.048 -0.448 RESID 71 (D): CA 56.100 56.100 56.578 -0.478 RESID 71 (D): CB 43.000 43.000 41.927 1.073 RESID 71 (D): H 7.960 7.960 8.356 -0.396 RESID 72 (D): N 121.000 121.000 117.781 3.219 RESID 72 (D): HA 4.450 4.450 4.665 -0.215 RESID 72 (D): C 175.900 175.900 176.167 -0.267 RESID 72 (D): CA 56.100 56.100 54.081 2.019 RESID 72 (D): CB 42.100 42.100 41.060 1.040 RESID 72 (D): H 8.500 8.500 8.129 0.371 RESID 73 (G): N 109.100 109.100 115.025 -5.925 RESID 73 (G): C 172.800 172.800 174.501 -1.701 RESID 73 (G): CA 45.500 45.500 45.485 0.015 RESID 73 (G): H 8.200 8.200 8.283 -0.083 RESID 74 (E): N 123.300 123.300 126.166 -2.866 RESID 74 (E): HA 4.770 4.770 4.673 0.097 RESID 74 (E): C 173.600 173.600 174.543 -0.943 RESID 74 (E): CA 55.400 55.400 55.449 -0.049 RESID 74 (E): CB 30.600 30.600 29.876 0.724 RESID 74 (E): H 8.780 8.780 8.381 0.399 RESID 75 (V): N 123.500 123.500 119.969 3.531 RESID 75 (V): HA 5.040 5.040 3.715 1.325 RESID 75 (V): C 174.100 174.100 174.189 -0.089 RESID 75 (V): CA 62.500 62.500 60.587 1.913 RESID 75 (V): CB 34.000 34.000 35.634 -1.634 RESID 75 (V): H 7.870 7.870 8.054 -0.184 RESID 76 (Y): N 125.000 125.000 120.892 4.108 RESID 76 (Y): HA 5.240 5.240 4.403 0.837 RESID 76 (Y): C 174.300 174.300 174.194 0.106 RESID 76 (Y): CA 57.800 57.800 54.993 2.807 RESID 76 (Y): CB 43.700 43.700 38.940 4.760 RESID 76 (Y): H 9.360 9.360 7.462 1.898 RESID 77 (Y): N 120.500 120.500 122.759 -2.259 RESID 77 (Y): HA 5.880 5.880 4.938 0.942 RESID 77 (Y): C 174.600 174.600 174.170 0.430 RESID 77 (Y): CA 58.000 58.000 57.509 0.491 RESID 77 (Y): CB 44.600 44.600 42.583 2.017 RESID 77 (Y): H 9.480 9.480 8.819 0.661 RESID 78 (S): N 125.100 125.100 122.141 2.959 RESID 78 (S): HA 4.830 4.830 5.024 -0.194 RESID 78 (S): C 174.300 174.300 175.196 -0.896 RESID 78 (S): CA 55.600 55.600 56.592 -0.992 RESID 78 (S): CB 64.400 64.400 63.651 0.749 RESID 78 (S): H 8.570 8.570 8.308 0.262 RESID 79 (E): N 130.000 130.000 128.683 1.317 RESID 79 (E): HA 3.980 3.980 4.220 -0.240 RESID 79 (E): C 178.600 178.600 177.756 0.844 RESID 79 (E): CA 60.100 60.100 60.374 -0.274 RESID 79 (E): CB 30.500 30.500 29.730 0.770 RESID 79 (E): H 8.670 8.670 9.218 -0.548 RESID 80 (E): N 118.900 118.900 117.425 1.475 RESID 80 (E): HA 4.000 4.000 4.207 -0.207 RESID 80 (E): C 177.700 177.700 177.559 0.141 RESID 80 (E): CA 60.000 60.000 57.941 2.059 RESID 80 (E): CB 30.500 30.500 29.759 0.740 RESID 80 (E): H 8.560 8.560 8.525 0.035 RESID 81 (A): N 117.600 117.600 119.736 -2.136 RESID 81 (A): HA 4.390 4.390 4.350 0.040 RESID 81 (A): C 176.000 176.000 177.257 -1.257 RESID 81 (A): CA 52.400 52.400 51.164 1.236 RESID 81 (A): CB 20.600 20.600 19.120 1.480 RESID 81 (A): H 7.410 7.410 7.415 -0.005 RESID 82 (K): N 118.300 118.300 116.665 1.635 RESID 82 (K): HA 3.870 3.870 4.045 -0.175 RESID 82 (K): C 175.100 175.100 174.668 0.432 RESID 82 (K): CA 57.200 57.200 57.246 -0.046 RESID 82 (K): CB 30.300 30.300 29.315 0.985 RESID 82 (K): H 7.830 7.830 7.870 -0.040 RESID 83 (K): N 118.400 118.400 118.593 -0.193 RESID 83 (K): HA 5.440 5.440 4.686 0.754 RESID 83 (K): C 172.400 172.400 173.966 -1.566 RESID 83 (K): CA 55.500 55.500 55.238 0.262 RESID 83 (K): CB 40.100 40.100 36.657 3.443 RESID 83 (K): H 7.150 7.150 7.042 0.108 RESID 84 (K): N 130.000 130.000 125.319 4.681 RESID 84 (K): HA 5.680 5.680 4.875 0.805 RESID 84 (K): C 174.900 174.900 174.246 0.654 RESID 84 (K): CA 55.700 55.700 54.362 1.337 RESID 84 (K): CB 38.000 38.000 36.261 1.740 RESID 84 (K): H 9.540 9.540 8.869 0.671 RESID 85 (V): N 121.100 121.100 118.347 2.753 RESID 85 (V): HA 4.980 4.980 4.974 0.006 RESID 85 (V): C 173.000 173.000 174.262 -1.262 RESID 85 (V): CA 61.400 61.400 59.621 1.779 RESID 85 (V): CB 36.700 36.700 34.732 1.968 RESID 85 (V): H 9.510 9.510 8.099 1.411 RESID 86 (E): N 123.700 123.700 126.908 -3.208 RESID 86 (E): HA 5.320 5.320 4.398 0.922 RESID 86 (E): C 175.800 175.800 174.200 1.600 RESID 86 (E): CA 54.700 54.700 53.916 0.784 RESID 86 (E): CB 34.200 34.200 33.640 0.560 RESID 86 (E): H 8.830 8.830 8.930 -0.100 RESID 87 (V): N 125.400 125.400 128.335 -2.935 RESID 87 (V): HA 4.170 4.170 4.149 0.021 RESID 87 (V): C 176.000 176.000 175.504 0.496 RESID 87 (V): CA 63.500 63.500 62.148 1.353 RESID 87 (V): CB 32.000 32.000 32.203 -0.203 RESID 87 (V): H 8.760 8.760 8.639 0.121 RESID 88 (L): N 128.000 128.000 128.242 -0.242 RESID 88 (L): HA 4.390 4.390 4.375 0.015 RESID 88 (L): C 177.200 177.200 177.423 -0.223 RESID 88 (L): CA 57.000 57.000 55.515 1.485 RESID 88 (L): CB 44.200 44.200 41.589 2.611 RESID 88 (L): H 8.990 8.990 8.338 0.652 RESID 89 (D): N 113.900 113.900 119.815 -5.915 RESID 89 (D): HA 4.780 4.780 4.880 -0.100 RESID 89 (D): C 173.900 173.900 174.161 -0.261 RESID 89 (D): CA 55.900 55.900 53.947 1.953 RESID 89 (D): CB 46.600 46.600 44.127 2.473 RESID 89 (D): H 7.140 7.140 7.781 -0.641 RESID 90 (T): N 119.500 119.500 118.534 0.966 RESID 90 (T): HA 3.800 3.800 4.444 -0.644 RESID 90 (T): C 169.800 169.800 173.234 -3.434 RESID 90 (T): CA 61.500 61.500 61.459 0.041 RESID 90 (T): CB 69.200 69.200 70.294 -1.094 RESID 90 (T): H 8.070 8.070 8.282 -0.212 RESID 91 (D): N 122.400 122.400 128.477 -6.077 RESID 91 (D): HA 4.850 4.850 4.400 0.450 RESID 91 (D): C 176.800 176.800 176.275 0.525 RESID 91 (D): CA 53.900 53.900 54.866 -0.966 RESID 91 (D): CB 41.900 41.900 40.920 0.980 RESID 91 (D): H 6.790 6.790 8.692 -1.902 RESID 92 (Y): N 115.100 115.100 113.917 1.183 RESID 92 (Y): HA 3.510 3.510 3.913 -0.403 RESID 92 (Y): C 173.900 173.900 174.539 -0.639 RESID 92 (Y): CA 62.300 62.300 59.583 2.717 RESID 92 (Y): CB 36.600 36.600 36.392 0.208 RESID 92 (Y): H 9.420 9.420 8.192 1.228 RESID 93 (K): N 112.300 112.300 115.819 -3.519 RESID 93 (K): HA 4.670 4.670 4.281 0.389 RESID 93 (K): C 175.600 175.600 175.175 0.425 RESID 93 (K): CA 59.500 59.500 56.834 2.666 RESID 93 (K): CB 37.800 37.800 33.382 4.418 RESID 93 (K): H 8.080 8.080 8.358 -0.278 RESID 94 (S): N 120.300 120.300 112.135 8.165 RESID 94 (S): HA 4.820 4.820 4.538 0.282 RESID 94 (S): CA 61.200 61.200 58.952 2.248 RESID 94 (S): CB 68.800 68.800 65.594 3.207 RESID 94 (S): H 11.420 11.420 7.484 3.936 RESID 95 (Y): N 122.700 122.700 114.883 7.817 RESID 95 (Y): HA 6.150 6.150 5.072 1.078 RESID 95 (Y): C 173.500 173.500 173.159 0.341 RESID 95 (Y): CA 58.600 58.600 56.232 2.368 RESID 95 (Y): CB 42.600 42.600 40.651 1.949 RESID 95 (Y): H 8.490 8.490 7.091 1.399 RESID 96 (A): N 120.900 120.900 119.892 1.008 RESID 96 (A): HA 4.550 4.550 4.701 -0.151 RESID 96 (A): C 174.700 174.700 175.055 -0.355 RESID 96 (A): CA 53.500 53.500 51.634 1.866 RESID 96 (A): CB 23.700 23.700 22.534 1.166 RESID 96 (A): H 9.010 9.010 8.341 0.669 RESID 97 (V): N 121.700 121.700 122.280 -0.580 RESID 97 (V): HA 5.020 5.020 5.343 -0.323 RESID 97 (V): C 174.300 174.300 174.896 -0.596 RESID 97 (V): CA 63.200 63.200 61.120 2.080 RESID 97 (V): CB 33.600 33.600 33.442 0.158 RESID 97 (V): H 9.310 9.310 8.745 0.565 RESID 98 (I): N 129.600 129.600 126.087 3.513 RESID 98 (I): HA 5.050 5.050 4.709 0.341 RESID 98 (I): C 174.000 174.000 174.009 -0.009 RESID 98 (I): CA 59.200 59.200 59.955 -0.755 RESID 98 (I): CB 42.700 42.700 42.571 0.129 RESID 98 (I): H 9.550 9.550 8.331 1.219 RESID 99 (Y): N 128.100 128.100 126.970 1.130 RESID 99 (Y): HA 5.260 5.260 4.828 0.432 RESID 99 (Y): C 173.700 173.700 173.829 -0.129 RESID 99 (Y): CA 57.700 57.700 56.876 0.825 RESID 99 (Y): CB 42.200 42.200 40.129 2.071 RESID 99 (Y): H 9.550 9.550 9.175 0.375 RESID 100 (A): N 134.400 134.400 131.626 2.774 RESID 100 (A): HA 5.720 5.720 5.169 0.551 RESID 100 (A): C 175.500 175.500 175.691 -0.191 RESID 100 (A): CA 51.400 51.400 49.947 1.453 RESID 100 (A): CB 24.900 24.900 21.508 3.392 RESID 100 (A): H 9.610 9.610 8.657 0.953 RESID 101 (T): N 116.200 116.200 119.263 -3.063 RESID 101 (T): HA 5.450 5.450 4.775 0.675 RESID 101 (T): C 173.600 173.600 172.915 0.685 RESID 101 (T): CA 62.000 62.000 61.341 0.659 RESID 101 (T): CB 73.100 73.100 71.465 1.635 RESID 101 (T): H 9.430 9.430 8.773 0.657 RESID 102 (R): N 125.700 125.700 128.269 -2.569 RESID 102 (R): HA 5.210 5.210 4.833 0.377 RESID 102 (R): C 173.900 173.900 173.292 0.608 RESID 102 (R): CA 55.500 55.500 54.279 1.221 RESID 102 (R): CB 36.100 36.100 33.217 2.883 RESID 102 (R): H 8.970 8.970 8.269 0.701 RESID 103 (V): N 122.100 122.100 126.389 -4.289 RESID 103 (V): HA 4.770 4.770 4.501 0.269 RESID 103 (V): C 175.700 175.700 174.015 1.685 RESID 103 (V): CA 62.400 62.400 60.208 2.192 RESID 103 (V): CB 33.400 33.400 33.698 -0.298 RESID 103 (V): H 7.870 7.870 7.977 -0.107 RESID 104 (K): N 130.100 130.100 127.524 2.576 RESID 104 (K): HA 4.460 4.460 4.480 -0.020 RESID 104 (K): C 175.400 175.400 176.135 -0.735 RESID 104 (K): CA 56.000 56.000 54.516 1.484 RESID 104 (K): CB 36.400 36.400 34.873 1.528 RESID 104 (K): H 8.980 8.980 8.557 0.423 RESID 106 (G): N 136.200 136.200 111.080 25.120 RESID 106 (G): CA 46.400 46.400 45.141 1.259 RESID 106 (G): H 8.330 8.330 8.401 -0.071 RESID 107 (R): N 121.300 121.300 120.427 0.873 RESID 107 (R): HA 4.670 4.670 4.694 -0.024 RESID 107 (R): C 174.500 174.500 174.539 -0.039 RESID 107 (R): CA 55.400 55.400 54.784 0.616 RESID 107 (R): CB 33.200 33.200 33.468 -0.268 RESID 107 (R): H 7.880 7.880 8.029 -0.149 RESID 108 (T): N 118.800 118.800 116.515 2.285 RESID 108 (T): HA 4.490 4.490 4.590 -0.100 RESID 108 (T): C 173.400 173.400 173.691 -0.291 RESID 108 (T): CA 64.100 64.100 61.597 2.503 RESID 108 (T): CB 69.800 69.800 70.255 -0.455 RESID 108 (T): H 8.650 8.650 8.305 0.345 RESID 109 (L): N 128.900 128.900 122.941 5.959 RESID 109 (L): HA 4.730 4.730 4.797 -0.067 RESID 109 (L): C 175.700 175.700 174.684 1.016 RESID 109 (L): CA 54.300 54.300 54.418 -0.118 RESID 109 (L): CB 46.500 46.500 46.109 0.391 RESID 109 (L): H 9.220 9.220 8.068 1.152 RESID 110 (H): N 116.200 116.200 117.483 -1.283 RESID 110 (H): HA 6.040 6.040 5.148 0.892 RESID 110 (H): C 175.300 175.300 173.555 1.745 RESID 110 (H): CA 55.300 55.300 54.128 1.172 RESID 110 (H): CB 34.500 34.500 32.582 1.918 RESID 110 (H): H 8.490 8.490 8.123 0.367 RESID 111 (M): N 123.400 123.400 116.245 7.155 RESID 111 (M): HA 4.550 4.550 4.721 -0.171 RESID 111 (M): C 174.000 174.000 173.287 0.713 RESID 111 (M): CA 56.600 56.600 54.721 1.879 RESID 111 (M): CB 37.800 37.800 36.813 0.987 RESID 111 (M): H 9.090 9.090 8.633 0.457 RESID 112 (M): N 122.900 122.900 121.292 1.608 RESID 112 (M): HA 5.670 5.670 5.071 0.599 RESID 112 (M): C 175.400 175.400 174.710 0.690 RESID 112 (M): CA 55.100 55.100 54.115 0.985 RESID 112 (M): CB 37.200 37.200 36.200 1.000 RESID 112 (M): H 9.120 9.120 7.915 1.205 RESID 113 (R): N 119.500 119.500 119.423 0.077 RESID 113 (R): HA 5.050 5.050 4.802 0.248 RESID 113 (R): C 173.800 173.800 173.677 0.123 RESID 113 (R): CA 56.000 56.000 54.598 1.402 RESID 113 (R): CB 38.600 38.600 34.923 3.677 RESID 113 (R): H 9.390 9.390 8.417 0.973 RESID 114 (L): N 124.400 124.400 120.406 3.994 RESID 114 (L): HA 5.030 5.030 5.395 -0.365 RESID 114 (L): C 174.200 174.200 174.446 -0.246 RESID 114 (L): CA 54.100 54.100 53.417 0.683 RESID 114 (L): CB 43.900 43.900 44.871 -0.971 RESID 114 (L): H 8.020 8.020 7.643 0.377 RESID 115 (Y): N 126.000 126.000 123.526 2.474 RESID 115 (Y): HA 5.800 5.800 5.814 -0.014 RESID 115 (Y): C 176.500 176.500 176.137 0.363 RESID 115 (Y): CA 58.000 58.000 56.236 1.764 RESID 115 (Y): CB 42.900 42.900 41.678 1.222 RESID 115 (Y): H 9.540 9.540 9.612 -0.072 RESID 116 (S): N 113.200 113.200 114.190 -0.990 RESID 116 (S): HA 5.840 5.840 5.266 0.574 RESID 116 (S): C 175.400 175.400 174.461 0.939 RESID 116 (S): CA 56.600 56.600 55.982 0.618 RESID 116 (S): CB 67.700 67.700 65.715 1.985 RESID 116 (S): H 9.930 9.930 8.280 1.650 RESID 117 (R): N 130.500 130.500 125.620 4.880 RESID 117 (R): HA 3.680 3.680 4.398 -0.718 RESID 117 (R): C 175.400 175.400 176.617 -1.217 RESID 117 (R): CA 58.300 58.300 55.990 2.310 RESID 117 (R): CB 32.500 32.500 31.043 1.457 RESID 117 (R): H 8.350 8.350 9.005 -0.655 RESID 118 (S): N 111.300 111.300 112.593 -1.293 RESID 118 (S): HA 4.990 4.990 4.960 0.030 RESID 118 (S): C 173.400 173.400 172.592 0.808 RESID 118 (S): CA 54.800 54.800 54.566 0.234 RESID 118 (S): CB 65.800 65.800 64.665 1.135 RESID 118 (S): H 7.980 7.980 7.535 0.445 RESID 119 (P): HA 3.970 3.970 3.351 0.619 RESID 119 (P): C 175.500 175.500 176.371 -0.871 RESID 119 (P): CA 65.100 65.100 64.029 1.071 RESID 119 (P): CB 32.200 32.200 31.822 0.378 RESID 120 (E): N 117.500 117.500 115.839 1.661 RESID 120 (E): HA 4.260 4.260 4.346 -0.086 RESID 120 (E): C 174.500 174.500 175.265 -0.765 RESID 120 (E): CA 55.800 55.800 55.421 0.379 RESID 120 (E): CB 29.700 29.700 31.577 -1.877 RESID 120 (E): H 7.410 7.410 7.359 0.051 RESID 121 (V): N 124.900 124.900 117.825 7.075 RESID 121 (V): HA 4.140 4.140 4.184 -0.044 RESID 121 (V): C 174.400 174.400 175.810 -1.410 RESID 121 (V): CA 61.700 61.700 60.981 0.719 RESID 121 (V): CB 34.100 34.100 33.021 1.079 RESID 121 (V): H 7.900 7.900 8.185 -0.285 RESID 122 (S): N 124.500 124.500 122.347 2.153 RESID 122 (S): HA 4.750 4.750 4.767 -0.017 RESID 122 (S): CA 57.300 57.300 54.816 2.484 RESID 122 (S): CB 64.500 64.500 64.178 0.322 RESID 122 (S): H 8.680 8.680 8.405 0.275 RESID 123 (P): C 175.600 175.600 177.452 -1.852 RESID 123 (P): CA 65.900 65.900 65.599 0.301 RESID 124 (A): N 120.100 120.100 118.188 1.912 RESID 124 (A): HA 4.070 4.070 4.113 -0.043 RESID 124 (A): C 179.900 179.900 179.089 0.811 RESID 124 (A): CA 55.800 55.800 54.392 1.408 RESID 124 (A): CB 19.100 19.100 18.042 1.058 RESID 124 (A): H 8.030 8.030 7.541 0.489 RESID 125 (A): N 121.100 121.100 121.925 -0.825 RESID 125 (A): HA 3.430 3.430 2.992 0.438 RESID 125 (A): C 179.200 179.200 179.498 -0.298 RESID 125 (A): CA 55.600 55.600 54.502 1.098 RESID 125 (A): CB 19.200 19.200 18.177 1.022 RESID 125 (A): H 7.510 7.510 8.016 -0.506 RESID 126 (T): N 113.200 113.200 114.043 -0.843 RESID 126 (T): HA 4.150 4.150 4.078 0.072 RESID 126 (T): C 176.100 176.100 176.390 -0.290 RESID 126 (T): CA 68.900 68.900 66.159 2.741 RESID 126 (T): CB 67.700 67.700 68.852 -1.152 RESID 126 (T): H 7.820 7.820 7.868 -0.048 RESID 127 (A): N 123.100 123.100 124.933 -1.833 RESID 127 (A): HA 4.080 4.080 4.095 -0.015 RESID 127 (A): C 181.100 181.100 178.803 2.297 RESID 127 (A): CA 56.200 56.200 55.069 1.131 RESID 127 (A): CB 18.700 18.700 18.386 0.314 RESID 127 (A): H 7.900 7.900 7.730 0.170 RESID 128 (I): N 120.900 120.900 119.994 0.906 RESID 128 (I): HA 3.740 3.740 3.801 -0.061 RESID 128 (I): C 177.300 177.300 177.026 0.274 RESID 128 (I): CA 65.600 65.600 63.468 2.132 RESID 128 (I): CB 39.400 39.400 36.907 2.493 RESID 128 (I): H 7.640 7.640 8.196 -0.556 RESID 129 (F): N 120.300 120.300 120.252 0.048 RESID 129 (F): HA 4.010 4.010 4.089 -0.079 RESID 129 (F): C 176.100 176.100 176.986 -0.886 RESID 129 (F): CA 63.300 63.300 61.405 1.895 RESID 129 (F): CB 40.900 40.900 38.615 2.285 RESID 129 (F): H 8.250 8.250 7.694 0.556 RESID 130 (R): N 116.300 116.300 118.749 -2.449 RESID 130 (R): HA 3.560 3.560 3.486 0.074 RESID 130 (R): C 179.400 179.400 177.983 1.417 RESID 130 (R): CA 61.100 61.100 59.067 2.033 RESID 130 (R): CB 30.600 30.600 30.053 0.547 RESID 130 (R): H 8.650 8.650 7.685 0.965 RESID 131 (K): N 122.200 122.200 121.090 1.110 RESID 131 (K): HA 4.030 4.030 3.858 0.172 RESID 131 (K): C 179.300 179.300 178.797 0.503 RESID 131 (K): CA 60.500 60.500 59.863 0.637 RESID 131 (K): CB 33.200 33.200 32.254 0.946 RESID 131 (K): H 8.020 8.020 8.061 -0.041 RESID 132 (L): N 120.300 120.300 118.253 2.047 RESID 132 (L): HA 3.930 3.930 3.910 0.020 RESID 132 (L): C 179.600 179.600 178.914 0.686 RESID 132 (L): CA 58.600 58.600 57.310 1.290 RESID 132 (L): CB 42.500 42.500 41.548 0.952 RESID 132 (L): H 8.450 8.450 7.558 0.892 RESID 133 (A): N 122.400 122.400 120.332 2.068 RESID 133 (A): HA 3.970 3.970 3.684 0.286 RESID 133 (A): C 180.400 180.400 179.267 1.133 RESID 133 (A): CA 56.000 56.000 54.449 1.551 RESID 133 (A): CB 16.900 16.900 17.006 -0.106 RESID 133 (A): H 8.750 8.750 7.390 1.360 RESID 134 (G): N 107.400 107.400 105.329 2.071 RESID 134 (G): C 178.200 178.200 176.434 1.766 RESID 134 (G): CA 48.100 48.100 46.630 1.470 RESID 134 (G): H 8.130 8.130 8.164 -0.034 RESID 135 (E): N 121.900 121.900 120.512 1.388 RESID 135 (E): HA 4.050 4.050 4.105 -0.055 RESID 135 (E): C 177.400 177.400 177.530 -0.130 RESID 135 (E): CA 59.300 59.300 58.182 1.118 RESID 135 (E): CB 30.400 30.400 29.423 0.977 RESID 135 (E): H 7.730 7.730 7.561 0.169 RESID 136 (R): N 118.000 118.000 117.920 0.080 RESID 136 (R): HA 4.150 4.150 4.442 -0.292 RESID 136 (R): C 173.500 173.500 175.240 -1.740 RESID 136 (R): CA 55.800 55.800 55.493 0.307 RESID 136 (R): CB 28.900 28.900 30.410 -1.510 RESID 136 (R): H 7.130 7.130 7.300 -0.170 RESID 137 (N): N 109.600 109.600 116.204 -6.604 RESID 137 (N): HA 4.150 4.150 4.412 -0.262 RESID 137 (N): C 174.200 174.200 174.929 -0.729 RESID 137 (N): CA 56.000 56.000 54.068 1.932 RESID 137 (N): CB 37.200 37.200 36.772 0.428 RESID 137 (N): H 7.560 7.560 8.313 -0.753 RESID 138 (Y): N 118.600 118.600 117.451 1.149 RESID 138 (Y): HA 5.290 5.290 4.675 0.615 RESID 138 (Y): C 175.900 175.900 175.223 0.677 RESID 138 (Y): CA 57.700 57.700 56.860 0.840 RESID 138 (Y): CB 37.600 37.600 39.272 -1.672 RESID 138 (Y): H 8.020 8.020 7.992 0.028 RESID 139 (T): N 115.000 115.000 111.621 3.379 RESID 139 (T): HA 4.420 4.420 4.173 0.247 RESID 139 (T): C 175.500 175.500 175.081 0.419 RESID 139 (T): CA 61.400 61.400 58.965 2.435 RESID 139 (T): CB 71.400 71.400 72.520 -1.120 RESID 139 (T): H 7.740 7.740 7.632 0.108 RESID 140 (D): N 117.900 117.900 124.055 -6.155 RESID 140 (D): HA 4.260 4.260 4.058 0.202 RESID 140 (D): C 178.400 178.400 177.739 0.661 RESID 140 (D): CA 59.000 59.000 57.163 1.837 RESID 140 (D): CB 41.800 41.800 39.786 2.014 RESID 140 (D): H 8.630 8.630 8.701 -0.071 RESID 141 (E): N 116.800 116.800 118.609 -1.809 RESID 141 (E): HA 4.270 4.270 4.051 0.219 RESID 141 (E): C 176.200 176.200 177.615 -1.415 RESID 141 (E): CA 59.100 59.100 58.269 0.831 RESID 141 (E): CB 30.100 30.100 29.010 1.090 RESID 141 (E): H 8.500 8.500 8.423 0.077 RESID 142 (M): N 117.400 117.400 116.936 0.464 RESID 142 (M): HA 4.490 4.490 4.377 0.113 RESID 142 (M): C 172.900 172.900 175.103 -2.203 RESID 142 (M): CA 57.100 57.100 57.111 -0.011 RESID 142 (M): CB 33.400 33.400 34.255 -0.855 RESID 142 (M): H 7.960 7.960 7.771 0.189 RESID 143 (V): N 116.800 116.800 117.682 -0.882 RESID 143 (V): HA 4.790 4.790 4.962 -0.172 RESID 143 (V): C 175.600 175.600 174.199 1.401 RESID 143 (V): CA 62.200 62.200 60.331 1.869 RESID 143 (V): CB 34.500 34.500 35.081 -0.581 RESID 143 (V): H 7.120 7.120 7.421 -0.301 RESID 144 (A): N 131.000 131.000 132.349 -1.349 RESID 144 (A): HA 4.810 4.810 4.919 -0.109 RESID 144 (A): C 175.800 175.800 176.291 -0.491 RESID 144 (A): CA 51.500 51.500 50.685 0.815 RESID 144 (A): CB 22.600 22.600 21.715 0.885 RESID 144 (A): H 9.600 9.600 9.179 0.421 RESID 145 (M): N 122.400 122.400 122.564 -0.164 RESID 145 (M): HA 4.890 4.890 4.586 0.304 RESID 145 (M): C 176.900 176.900 175.963 0.937 RESID 145 (M): CA 54.000 54.000 55.245 -1.245 RESID 145 (M): CB 30.100 30.100 33.161 -3.062 RESID 145 (M): H 8.630 8.630 8.606 0.024 RESID 146 (L): N 125.400 125.400 122.565 2.835 RESID 146 (L): HA 4.540 4.540 4.837 -0.297 RESID 146 (L): C 174.500 174.500 174.848 -0.348 RESID 146 (L): CA 53.900 53.900 52.243 1.657 RESID 146 (L): CB 42.800 42.800 42.435 0.364 RESID 146 (L): H 7.880 7.880 8.171 -0.291 RESID 147 (P): HA 4.580 4.580 4.709 -0.129 RESID 147 (P): C 176.200 176.200 176.891 -0.691 RESID 147 (P): CA 63.300 63.300 62.002 1.298 RESID 147 (P): CB 33.600 33.600 33.061 0.539 RESID 148 (R): N 120.700 120.700 116.909 3.791 RESID 148 (R): HA 4.270 4.270 3.943 0.327 RESID 148 (R): C 175.500 175.500 175.676 -0.176 RESID 148 (R): CA 58.300 58.300 57.544 0.756 RESID 148 (R): CB 32.400 32.400 29.936 2.464 RESID 148 (R): H 8.540 8.540 8.415 0.125 RESID 149 (Q): N 115.000 115.000 121.479 -6.479 RESID 149 (Q): HA 4.720 4.720 4.141 0.579 RESID 149 (Q): C 174.300 174.300 174.792 -0.492 RESID 149 (Q): CA 55.900 55.900 57.030 -1.130 RESID 149 (Q): CB 29.700 29.700 28.514 1.186 RESID 149 (Q): H 7.770 7.770 8.348 -0.578 RESID 150 (E): N 117.800 117.800 121.632 -3.832 RESID 150 (E): HA 4.470 4.470 4.659 -0.189 RESID 150 (E): C 175.800 175.800 175.280 0.520 RESID 150 (E): CA 56.300 56.300 54.763 1.537 RESID 150 (E): CB 32.400 32.400 32.326 0.074 RESID 150 (E): H 8.570 8.570 8.473 0.097 RESID 151 (E): N 119.200 119.200 121.800 -2.600 RESID 151 (E): HA 4.260 4.260 4.382 -0.122 RESID 151 (E): C 176.000 176.000 175.816 0.184 RESID 151 (E): CA 59.500 59.500 56.710 2.790 RESID 151 (E): CB 32.200 32.200 29.575 2.626 RESID 151 (E): H 8.000 8.000 8.696 -0.696 RESID 152 (C): N 122.100 122.100 120.100 2.000 RESID 152 (C): HA 5.140 5.140 4.595 0.545 RESID 152 (C): C 172.800 172.800 174.017 -1.217 RESID 152 (C): CA 54.000 54.000 59.065 -5.065 RESID 152 (C): CB 34.900 34.900 28.181 6.719 RESID 152 (C): H 9.620 9.620 8.294 1.326 RESID 153 (T): N 118.000 118.000 113.022 4.978 RESID 153 (T): HA 4.860 4.860 4.551 0.309 RESID 153 (T): C 173.000 173.000 173.199 -0.199 RESID 153 (T): CA 59.800 59.800 60.346 -0.546 RESID 153 (T): CB 72.500 72.500 71.539 0.961 RESID 153 (T): H 8.490 8.490 8.100 0.390 RESID 154 (V): N 114.900 114.900 118.862 -3.962 RESID 154 (V): HA 4.120 4.120 4.174 -0.054 RESID 154 (V): C 175.500 175.500 175.306 0.194 RESID 154 (V): CA 62.000 62.000 62.118 -0.118 RESID 154 (V): CB 33.100 33.100 32.384 0.716 RESID 154 (V): H 6.920 6.920 7.949 -1.029 RESID 155 (D): N 124.100 124.100 125.331 -1.231 RESID 155 (D): HA 4.490 4.490 4.649 -0.159 RESID 155 (D): C 175.800 175.800 177.102 -1.302 RESID 155 (D): CA 55.700 55.700 53.858 1.842 RESID 155 (D): CB 42.300 42.300 41.657 0.643 RESID 155 (D): H 8.390 8.390 8.278 0.112 RESID 156 (E): N 121.000 121.000 121.231 -0.231 RESID 156 (E): HA 4.170 4.170 4.155 0.015 RESID 156 (E): C 175.400 175.400 177.203 -1.803 RESID 156 (E): CA 57.500 57.500 57.337 0.163 RESID 156 (E): CB 31.400 31.400 29.962 1.438 RESID 156 (E): H 8.450 8.450 8.664 -0.214 N HA C CA CB H RESID 5 (D): 3.914 0.014 0.430 0.444 2.145 -0.139 RESID 6 (R): 4.350 ----- -0.983 0.404 0.635 0.406 RESID 7 (S): 0.761 ----- ----- 1.504 0.883 -0.065 RESID 8 (E): -0.074 0.217 -0.098 0.275 1.187 0.494 RESID 9 (I): -6.198 0.417 0.137 1.217 1.193 0.117 RESID 10 (A): -1.095 -0.467 0.017 -0.326 1.607 -0.838 RESID 11 (G): -3.105 ----- 0.218 0.199 ----- 0.049 RESID 12 (K): 1.988 -0.077 0.890 2.328 -0.006 0.678 RESID 13 (W): 0.916 -0.263 -1.414 1.585 4.335 -0.148 RESID 14 (Y): -4.945 0.223 0.618 0.934 1.285 0.709 RESID 15 (V): -1.240 0.333 0.009 0.739 1.086 0.016 RESID 16 (V): -10.287 0.224 1.430 0.553 0.210 0.673 RESID 17 (A): 1.492 0.268 -1.452 3.281 2.897 0.330 RESID 18 (L): -3.991 0.284 1.755 -0.956 2.546 0.518 RESID 19 (A): -3.245 -0.154 -0.660 1.332 0.462 0.041 RESID 20 (S): 0.677 -0.948 -1.821 -0.417 -1.482 -0.838 RESID 21 (N): -0.706 0.336 1.391 -0.120 -0.020 -0.374 RESID 22 (T): -7.539 -0.008 -0.277 0.381 2.576 0.749 RESID 23 (E): -4.990 0.860 1.338 1.543 0.773 0.381 RESID 24 (F): -1.514 -0.274 -0.910 2.503 1.670 0.717 RESID 25 (F): 0.508 -0.246 -0.906 -0.248 1.230 -0.590 RESID 26 (L): -1.212 -0.285 0.363 0.727 1.009 0.745 RESID 27 (R): -3.062 0.123 0.467 0.357 1.799 -0.182 RESID 28 (E): -1.601 0.293 -0.661 -1.726 1.068 -0.063 RESID 29 (K): 1.550 0.036 -1.037 1.665 -0.457 -0.491 RESID 30 (D): 0.950 -0.024 0.212 0.889 0.118 0.569 RESID 31 (K): 0.847 0.086 0.868 0.415 0.884 0.348 RESID 32 (M): 2.116 0.186 0.751 1.831 -0.266 -0.273 RESID 33 (K): 3.810 0.140 -2.323 1.255 4.217 0.371 RESID 34 (M): -2.334 -0.320 -1.518 3.038 2.234 0.311 RESID 35 (A): -2.371 0.021 -0.004 0.389 1.384 -1.615 RESID 36 (M): 2.177 -0.146 -1.886 3.501 3.357 -0.066 RESID 37 (A): 1.131 0.591 0.236 -0.391 1.781 0.031 RESID 38 (R): 0.921 0.318 1.059 0.164 0.523 1.279 RESID 39 (I): 1.521 -0.026 0.718 1.635 0.637 0.398 RESID 40 (S): 0.140 -0.154 ----- 1.431 0.253 0.298 RESID 41 (F): -0.328 0.025 -0.364 1.980 2.883 0.153 RESID 42 (L): 0.526 0.499 -1.339 -0.765 1.450 0.570 RESID 43 (G): 5.510 ----- -0.266 1.003 ----- 0.447 RESID 44 (E): -0.434 -0.101 0.740 0.664 0.986 0.201 RESID 45 (D): -1.123 0.003 -0.125 0.934 1.985 0.276 RESID 46 (E): -1.060 0.608 0.423 0.801 1.112 -0.752 RESID 47 (L): 1.981 -0.318 -0.858 2.308 -0.055 0.334 RESID 48 (K): 1.239 0.318 -0.307 0.608 1.087 0.388 RESID 49 (V): -0.247 -0.261 -0.279 1.276 -0.290 -0.175 RESID 50 (S): 1.441 0.012 ----- 1.241 0.020 -0.072 RESID 51 (Y): -1.019 0.035 3.402 2.317 1.944 0.449 RESID 52 (A): -1.263 0.231 -0.212 2.384 0.362 -0.611 RESID 53 (V): 0.037 0.239 0.378 0.952 2.074 0.864 RESID 54 (P): ----- 0.181 ----- 2.029 0.284 ----- RESID 55 (K): -0.116 0.188 ----- 0.614 -0.422 -0.106 RESID 56 (P): ----- 0.051 0.968 1.644 0.633 ----- RESID 57 (N): 0.762 -0.047 -0.182 0.892 -0.326 0.000 RESID 58 (G): -1.561 ----- 0.597 1.756 ----- -0.542 RESID 60 (R): 7.421 -0.141 0.050 0.878 0.009 0.600 RESID 61 (K): -1.496 0.684 1.006 0.897 0.927 -0.004 RESID 62 (W): -3.461 -0.165 -2.079 1.938 0.114 -0.019 RESID 63 (E): -4.358 0.589 -0.105 0.007 1.524 -0.061 RESID 64 (T): -3.863 -0.124 -1.387 1.292 0.679 -0.479 RESID 65 (T): -1.232 0.178 0.719 0.206 0.774 -0.493 RESID 66 (F): -2.095 -0.023 1.573 2.303 4.121 0.296 RESID 67 (K): -6.400 0.920 0.805 1.736 0.752 -0.046 RESID 68 (K): 4.753 0.290 0.979 1.226 2.647 0.773 RESID 69 (T): -0.596 0.054 -0.209 2.392 1.110 0.262 RESID 70 (S): -6.789 -0.164 0.239 0.989 2.822 -0.336 RESID 71 (D): -2.248 -0.096 -0.448 -0.478 1.073 -0.396 RESID 72 (D): 3.219 -0.215 -0.267 2.019 1.040 0.371 RESID 73 (G): -5.925 ----- -1.701 0.015 ----- -0.083 RESID 74 (E): -2.866 0.097 -0.943 -0.049 0.724 0.399 RESID 75 (V): 3.531 1.325 -0.089 1.913 -1.634 -0.184 RESID 76 (Y): 4.108 0.837 0.106 2.807 4.760 1.898 RESID 77 (Y): -2.259 0.942 0.430 0.491 2.017 0.661 RESID 78 (S): 2.959 -0.194 -0.896 -0.992 0.749 0.262 RESID 79 (E): 1.317 -0.240 0.844 -0.274 0.770 -0.548 RESID 80 (E): 1.475 -0.207 0.141 2.059 0.740 0.035 RESID 81 (A): -2.136 0.040 -1.257 1.236 1.480 -0.005 RESID 82 (K): 1.635 -0.175 0.432 -0.046 0.985 -0.040 RESID 83 (K): -0.193 0.754 -1.566 0.262 3.443 0.108 RESID 84 (K): 4.681 0.805 0.654 1.337 1.740 0.671 RESID 85 (V): 2.753 0.006 -1.262 1.779 1.968 1.411 RESID 86 (E): -3.208 0.922 1.600 0.784 0.560 -0.100 RESID 87 (V): -2.935 0.021 0.496 1.353 -0.203 0.121 RESID 88 (L): -0.242 0.015 -0.223 1.485 2.611 0.652 RESID 89 (D): -5.915 -0.100 -0.261 1.953 2.473 -0.641 RESID 90 (T): 0.966 -0.644 -3.434 0.041 -1.094 -0.212 RESID 91 (D): -6.077 0.450 0.525 -0.966 0.980 -1.902 RESID 92 (Y): 1.183 -0.403 -0.639 2.717 0.208 1.228 RESID 93 (K): -3.519 0.389 0.425 2.666 4.418 -0.278 RESID 94 (S): 8.165 0.282 ----- 2.248 3.207 3.936 RESID 95 (Y): 7.817 1.078 0.341 2.368 1.949 1.399 RESID 96 (A): 1.008 -0.151 -0.355 1.866 1.166 0.669 RESID 97 (V): -0.580 -0.323 -0.596 2.080 0.158 0.565 RESID 98 (I): 3.513 0.341 -0.009 -0.755 0.129 1.219 RESID 99 (Y): 1.130 0.432 -0.129 0.825 2.071 0.375 RESID 100 (A): 2.774 0.551 -0.191 1.453 3.392 0.953 RESID 101 (T): -3.063 0.675 0.685 0.659 1.635 0.657 RESID 102 (R): -2.569 0.377 0.608 1.221 2.883 0.701 RESID 103 (V): -4.289 0.269 1.685 2.192 -0.298 -0.107 RESID 104 (K): 2.576 -0.020 -0.735 1.484 1.528 0.423 RESID 106 (G): 25.120 ----- ----- 1.259 ----- -0.071 RESID 107 (R): 0.873 -0.024 -0.039 0.616 -0.268 -0.149 RESID 108 (T): 2.285 -0.100 -0.291 2.503 -0.455 0.345 RESID 109 (L): 5.959 -0.067 1.016 -0.118 0.391 1.152 RESID 110 (H): -1.283 0.892 1.745 1.172 1.918 0.367 RESID 111 (M): 7.155 -0.171 0.713 1.879 0.987 0.457 RESID 112 (M): 1.608 0.599 0.690 0.985 1.000 1.205 RESID 113 (R): 0.077 0.248 0.123 1.402 3.677 0.973 RESID 114 (L): 3.994 -0.365 -0.246 0.683 -0.971 0.377 RESID 115 (Y): 2.474 -0.014 0.363 1.764 1.222 -0.072 RESID 116 (S): -0.990 0.574 0.939 0.618 1.985 1.650 RESID 117 (R): 4.880 -0.718 -1.217 2.310 1.457 -0.655 RESID 118 (S): -1.293 0.030 0.808 0.234 1.135 0.445 RESID 119 (P): ----- 0.619 -0.871 1.071 0.378 ----- RESID 120 (E): 1.661 -0.086 -0.765 0.379 -1.877 0.051 RESID 121 (V): 7.075 -0.044 -1.410 0.719 1.079 -0.285 RESID 122 (S): 2.153 -0.017 ----- 2.484 0.322 0.275 RESID 123 (P): ----- ----- -1.852 0.301 ----- ----- RESID 124 (A): 1.912 -0.043 0.811 1.408 1.058 0.489 RESID 125 (A): -0.825 0.438 -0.298 1.098 1.022 -0.506 RESID 126 (T): -0.843 0.072 -0.290 2.741 -1.152 -0.048 RESID 127 (A): -1.833 -0.015 2.297 1.131 0.314 0.170 RESID 128 (I): 0.906 -0.061 0.274 2.132 2.493 -0.556 RESID 129 (F): 0.048 -0.079 -0.886 1.895 2.285 0.556 RESID 130 (R): -2.449 0.074 1.417 2.033 0.547 0.965 RESID 131 (K): 1.110 0.172 0.503 0.637 0.946 -0.041 RESID 132 (L): 2.047 0.020 0.686 1.290 0.952 0.892 RESID 133 (A): 2.068 0.286 1.133 1.551 -0.106 1.360 RESID 134 (G): 2.071 ----- 1.766 1.470 ----- -0.034 RESID 135 (E): 1.388 -0.055 -0.130 1.118 0.977 0.169 RESID 136 (R): 0.080 -0.292 -1.740 0.307 -1.510 -0.170 RESID 137 (N): -6.604 -0.262 -0.729 1.932 0.428 -0.753 RESID 138 (Y): 1.149 0.615 0.677 0.840 -1.672 0.028 RESID 139 (T): 3.379 0.247 0.419 2.435 -1.120 0.108 RESID 140 (D): -6.155 0.202 0.661 1.837 2.014 -0.071 RESID 141 (E): -1.809 0.219 -1.415 0.831 1.090 0.077 RESID 142 (M): 0.464 0.113 -2.203 -0.011 -0.855 0.189 RESID 143 (V): -0.882 -0.172 1.401 1.869 -0.581 -0.301 RESID 144 (A): -1.349 -0.109 -0.491 0.815 0.885 0.421 RESID 145 (M): -0.164 0.304 0.937 -1.245 -3.062 0.024 RESID 146 (L): 2.835 -0.297 -0.348 1.657 0.364 -0.291 RESID 147 (P): ----- -0.129 -0.691 1.298 0.539 ----- RESID 148 (R): 3.791 0.327 -0.176 0.756 2.464 0.125 RESID 149 (Q): -6.479 0.579 -0.492 -1.130 1.186 -0.578 RESID 150 (E): -3.832 -0.189 0.520 1.537 0.074 0.097 RESID 151 (E): -2.600 -0.122 0.184 2.790 2.626 -0.696 RESID 152 (C): 2.000 0.545 -1.217 -5.065 6.719 1.326 RESID 153 (T): 4.978 0.309 -0.199 -0.546 0.961 0.390 RESID 154 (V): -3.962 -0.054 0.194 -0.118 0.716 -1.029 RESID 155 (D): -1.231 -0.159 -1.302 1.842 0.643 0.112 RESID 156 (E): -0.231 0.015 -1.803 0.163 1.438 -0.214 DATA CS_STAT_INFO N RMS: 3.890 ppm Count: 145 Average Difference: -0.097 +/- 3.902 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 147 Average Difference: -0.130 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 143 Average Difference: 0.039 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 151 Average Difference: -1.052 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 144 Average Difference: -1.082 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 145 Average Difference: -0.200 +/- 0.663 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.291 0.509 RESID 4 (P): CA 64.300 64.300 64.000 0.300 RESID 4 (P): CB 33.000 33.000 31.913 1.087 RESID 5 (D): N 119.400 119.400 119.284 0.116 RESID 5 (D): HA 4.510 4.510 4.638 -0.128 RESID 5 (D): C 177.100 177.100 177.121 -0.021 RESID 5 (D): CA 54.800 54.800 55.435 -0.635 RESID 5 (D): CB 42.400 42.400 41.221 1.179 RESID 5 (D): H 8.090 8.090 8.441 -0.351 RESID 6 (R): N 124.800 124.800 121.028 3.772 RESID 6 (R): C 177.300 177.300 178.461 -1.161 RESID 6 (R): CA 59.000 59.000 59.700 -0.700 RESID 6 (R): CB 30.500 30.500 30.129 0.371 RESID 6 (R): H 8.590 8.590 8.399 0.191 RESID 7 (S): N 113.800 113.800 112.751 1.049 RESID 7 (S): CA 62.400 62.400 60.703 1.697 RESID 7 (S): CB 63.800 63.800 63.027 0.773 RESID 7 (S): H 8.240 8.240 8.483 -0.243 RESID 8 (E): N 120.200 120.200 120.631 -0.431 RESID 8 (E): HA 4.330 4.330 4.098 0.232 RESID 8 (E): C 177.100 177.100 177.152 -0.052 RESID 8 (E): CA 58.700 58.700 58.409 0.291 RESID 8 (E): CB 30.900 30.900 29.661 1.239 RESID 8 (E): H 8.030 8.030 7.787 0.243 RESID 9 (I): N 112.800 112.800 118.892 -6.092 RESID 9 (I): HA 4.350 4.350 3.945 0.405 RESID 9 (I): C 175.000 175.000 174.864 0.136 RESID 9 (I): CA 63.400 63.400 62.188 1.212 RESID 9 (I): CB 40.000 40.000 38.863 1.137 RESID 9 (I): H 7.530 7.530 7.443 0.087 RESID 10 (A): N 120.400 120.400 121.535 -1.135 RESID 10 (A): HA 4.070 4.070 4.575 -0.505 RESID 10 (A): C 177.500 177.500 177.500 0.000 RESID 10 (A): CA 54.000 54.000 54.273 -0.273 RESID 10 (A): CB 20.400 20.400 18.835 1.565 RESID 10 (A): H 7.410 7.410 8.265 -0.855 RESID 11 (G): N 108.300 108.300 111.551 -3.251 RESID 11 (G): C 173.700 173.700 173.791 -0.091 RESID 11 (G): CA 45.300 45.300 45.129 0.171 RESID 11 (G): H 8.780 8.780 8.744 0.036 RESID 12 (K): N 122.300 122.300 120.940 1.360 RESID 12 (K): HA 4.830 4.830 4.846 -0.016 RESID 12 (K): C 175.900 175.900 174.991 0.909 RESID 12 (K): CA 58.300 58.300 56.185 2.115 RESID 12 (K): CB 35.000 35.000 35.030 -0.030 RESID 12 (K): H 8.740 8.740 8.095 0.645 RESID 13 (W): N 126.000 126.000 125.213 0.787 RESID 13 (W): HA 4.630 4.630 4.896 -0.266 RESID 13 (W): C 173.300 173.300 174.642 -1.342 RESID 13 (W): CA 57.700 57.700 56.112 1.587 RESID 13 (W): CB 35.400 35.400 31.125 4.275 RESID 13 (W): H 9.440 9.440 9.626 -0.186 RESID 14 (Y): N 118.300 118.300 123.133 -4.833 RESID 14 (Y): HA 5.050 5.050 4.777 0.273 RESID 14 (Y): C 175.400 175.400 174.721 0.679 RESID 14 (Y): CA 58.800 58.800 57.685 1.115 RESID 14 (Y): CB 41.500 41.500 40.439 1.061 RESID 14 (Y): H 9.370 9.370 8.620 0.750 RESID 15 (V): N 124.200 124.200 125.257 -1.057 RESID 15 (V): HA 4.040 4.040 3.816 0.224 RESID 15 (V): C 175.500 175.500 175.158 0.342 RESID 15 (V): CA 62.700 62.700 61.885 0.816 RESID 15 (V): CB 32.400 32.400 32.566 -0.165 RESID 15 (V): H 9.000 9.000 9.112 -0.112 RESID 16 (V): N 114.600 114.600 123.459 -8.859 RESID 16 (V): HA 4.650 4.650 4.459 0.191 RESID 16 (V): C 175.900 175.900 174.223 1.677 RESID 16 (V): CA 62.200 62.200 61.391 0.809 RESID 16 (V): CB 33.600 33.600 33.932 -0.333 RESID 16 (V): H 8.420 8.420 8.451 -0.031 RESID 17 (A): N 122.900 122.900 121.070 1.830 RESID 17 (A): HA 5.270 5.270 5.245 0.025 RESID 17 (A): C 174.200 174.200 175.574 -1.374 RESID 17 (A): CA 53.100 53.100 49.578 3.522 RESID 17 (A): CB 24.100 24.100 21.940 2.160 RESID 17 (A): H 7.590 7.590 7.166 0.424 RESID 18 (L): N 118.000 118.000 119.755 -1.755 RESID 18 (L): HA 5.440 5.440 5.270 0.170 RESID 18 (L): C 176.100 176.100 174.212 1.888 RESID 18 (L): CA 54.000 54.000 54.783 -0.783 RESID 18 (L): CB 49.800 49.800 47.102 2.698 RESID 18 (L): H 8.570 8.570 8.073 0.497 RESID 19 (A): N 120.300 120.300 123.196 -2.896 RESID 19 (A): HA 5.430 5.430 5.652 -0.222 RESID 19 (A): C 174.400 174.400 175.626 -1.226 RESID 19 (A): CA 52.700 52.700 51.055 1.645 RESID 19 (A): CB 23.100 23.100 22.557 0.543 RESID 19 (A): H 8.360 8.360 8.569 -0.209 RESID 20 (S): N 114.200 114.200 115.113 -0.913 RESID 20 (S): HA 3.890 3.890 4.930 -1.040 RESID 20 (S): C 170.700 170.700 173.007 -2.307 RESID 20 (S): CA 57.200 57.200 57.221 -0.021 RESID 20 (S): CB 64.200 64.200 65.045 -0.845 RESID 20 (S): H 7.450 7.450 8.316 -0.866 RESID 21 (N): N 117.500 117.500 117.808 -0.308 RESID 21 (N): HA 5.220 5.220 4.984 0.236 RESID 21 (N): C 176.500 176.500 175.063 1.437 RESID 21 (N): CA 52.500 52.500 53.587 -1.087 RESID 21 (N): CB 40.300 40.300 40.456 -0.156 RESID 21 (N): H 7.980 7.980 8.546 -0.566 RESID 22 (T): N 112.100 112.100 118.780 -6.680 RESID 22 (T): HA 4.420 4.420 4.452 -0.032 RESID 22 (T): C 174.800 174.800 174.998 -0.198 RESID 22 (T): CA 63.200 63.200 62.974 0.226 RESID 22 (T): CB 71.800 71.800 68.824 2.976 RESID 22 (T): H 8.140 8.140 7.683 0.457 RESID 23 (E): N 122.700 122.700 126.761 -4.061 RESID 23 (E): HA 4.750 4.750 3.864 0.886 RESID 23 (E): C 178.800 178.800 177.560 1.240 RESID 23 (E): CA 61.300 61.300 59.730 1.570 RESID 23 (E): CB 30.300 30.300 29.375 0.925 RESID 23 (E): H 8.980 8.980 8.376 0.604 RESID 24 (F): N 118.200 118.200 119.516 -1.316 RESID 24 (F): HA 3.980 3.980 4.245 -0.265 RESID 24 (F): C 175.900 175.900 176.806 -0.906 RESID 24 (F): CA 62.900 62.900 60.455 2.445 RESID 24 (F): CB 40.700 40.700 38.873 1.827 RESID 24 (F): H 8.610 8.610 7.834 0.776 RESID 25 (F): N 119.000 119.000 119.543 -0.543 RESID 25 (F): HA 3.840 3.840 3.816 0.024 RESID 25 (F): C 176.500 176.500 177.354 -0.854 RESID 25 (F): CA 62.800 62.800 60.722 2.078 RESID 25 (F): CB 40.400 40.400 39.063 1.337 RESID 25 (F): H 7.730 7.730 8.398 -0.668 RESID 26 (L): N 115.900 115.900 116.985 -1.085 RESID 26 (L): HA 3.730 3.730 4.000 -0.270 RESID 26 (L): C 179.200 179.200 178.975 0.225 RESID 26 (L): CA 58.700 58.700 58.068 0.632 RESID 26 (L): CB 42.000 42.000 40.986 1.014 RESID 26 (L): H 8.380 8.380 7.745 0.635 RESID 27 (R): N 116.900 116.900 119.926 -3.026 RESID 27 (R): HA 4.110 4.110 4.037 0.073 RESID 27 (R): C 178.400 178.400 177.956 0.444 RESID 27 (R): CA 59.200 59.200 58.791 0.409 RESID 27 (R): CB 32.100 32.100 30.336 1.764 RESID 27 (R): H 7.720 7.720 7.910 -0.191 RESID 28 (E): N 116.000 116.000 117.943 -1.943 RESID 28 (E): HA 4.360 4.360 4.123 0.237 RESID 28 (E): C 178.200 178.200 178.994 -0.794 RESID 28 (E): CA 56.700 56.700 58.602 -1.901 RESID 28 (E): CB 30.900 30.900 29.887 1.013 RESID 28 (E): H 7.660 7.660 7.925 -0.265 RESID 29 (K): N 120.700 120.700 119.184 1.516 RESID 29 (K): HA 4.140 4.140 4.203 -0.063 RESID 29 (K): C 177.900 177.900 178.876 -0.976 RESID 29 (K): CA 59.900 59.900 58.653 1.247 RESID 29 (K): CB 31.400 31.400 32.153 -0.753 RESID 29 (K): H 7.910 7.910 8.632 -0.722 RESID 30 (D): N 118.800 118.800 117.965 0.835 RESID 30 (D): HA 4.390 4.390 4.417 -0.027 RESID 30 (D): C 177.000 177.000 176.805 0.195 RESID 30 (D): CA 57.200 57.200 56.378 0.822 RESID 30 (D): CB 40.600 40.600 40.523 0.077 RESID 30 (D): H 8.390 8.390 7.878 0.512 RESID 31 (K): N 118.000 118.000 117.219 0.781 RESID 31 (K): HA 4.390 4.390 4.270 0.120 RESID 31 (K): C 177.200 177.200 176.342 0.858 RESID 31 (K): CA 57.000 57.000 56.418 0.582 RESID 31 (K): CB 34.200 34.200 33.327 0.873 RESID 31 (K): H 8.110 8.110 7.690 0.420 RESID 32 (M): N 120.300 120.300 118.257 2.043 RESID 32 (M): HA 4.520 4.520 4.372 0.148 RESID 32 (M): C 176.200 176.200 174.944 1.256 RESID 32 (M): CA 58.000 58.000 56.167 1.833 RESID 32 (M): CB 33.500 33.500 34.020 -0.520 RESID 32 (M): H 7.240 7.240 7.495 -0.255 RESID 33 (K): N 120.200 120.200 116.652 3.548 RESID 33 (K): HA 4.700 4.700 4.542 0.158 RESID 33 (K): C 173.000 173.000 175.644 -2.644 RESID 33 (K): CA 56.100 56.100 55.070 1.030 RESID 33 (K): CB 39.100 39.100 34.828 4.271 RESID 33 (K): H 8.560 8.560 8.225 0.335 RESID 34 (M): N 118.300 118.300 121.164 -2.864 RESID 34 (M): HA 4.080 4.080 4.367 -0.287 RESID 34 (M): C 173.800 173.800 175.509 -1.709 RESID 34 (M): CA 59.500 59.500 56.392 3.108 RESID 34 (M): CB 35.700 35.700 33.460 2.240 RESID 34 (M): H 8.370 8.370 8.031 0.339 RESID 35 (A): N 126.000 126.000 127.971 -1.971 RESID 35 (A): HA 5.260 5.260 5.220 0.040 RESID 35 (A): C 176.100 176.100 176.018 0.082 RESID 35 (A): CA 50.600 50.600 50.232 0.368 RESID 35 (A): CB 23.800 23.800 22.462 1.337 RESID 35 (A): H 7.360 7.360 9.019 -1.659 RESID 36 (M): N 117.100 117.100 114.858 2.242 RESID 36 (M): HA 5.280 5.280 5.450 -0.170 RESID 36 (M): C 172.600 172.600 174.491 -1.891 RESID 36 (M): CA 56.100 56.100 52.481 3.619 RESID 36 (M): CB 39.600 39.600 36.215 3.385 RESID 36 (M): H 8.920 8.920 9.081 -0.161 RESID 37 (A): N 121.700 121.700 120.538 1.162 RESID 37 (A): HA 5.430 5.430 4.833 0.597 RESID 37 (A): C 175.400 175.400 175.081 0.319 RESID 37 (A): CA 51.200 51.200 51.599 -0.399 RESID 37 (A): CB 24.400 24.400 22.677 1.723 RESID 37 (A): H 8.980 8.980 9.087 -0.107 RESID 38 (R): N 120.400 120.400 119.484 0.916 RESID 38 (R): HA 5.150 5.150 4.817 0.333 RESID 38 (R): C 174.900 174.900 173.840 1.060 RESID 38 (R): CA 55.200 55.200 55.038 0.161 RESID 38 (R): CB 34.600 34.600 34.132 0.468 RESID 38 (R): H 9.180 9.180 7.895 1.285 RESID 39 (I): N 126.000 126.000 124.464 1.536 RESID 39 (I): HA 4.920 4.920 4.897 0.023 RESID 39 (I): C 175.100 175.100 174.290 0.810 RESID 39 (I): CA 60.200 60.200 58.659 1.541 RESID 39 (I): CB 41.400 41.400 40.836 0.564 RESID 39 (I): H 8.930 8.930 8.467 0.463 RESID 40 (S): N 121.700 121.700 122.148 -0.448 RESID 40 (S): HA 4.630 4.630 4.718 -0.088 RESID 40 (S): CA 57.900 57.900 57.162 0.738 RESID 40 (S): CB 66.300 66.300 66.112 0.188 RESID 40 (S): H 8.780 8.780 8.569 0.211 RESID 41 (F): N 122.300 122.300 123.490 -1.190 RESID 41 (F): HA 4.650 4.650 4.632 0.018 RESID 41 (F): C 175.900 175.900 176.443 -0.543 RESID 41 (F): CA 60.100 60.100 58.072 2.027 RESID 41 (F): CB 40.700 40.700 37.729 2.971 RESID 41 (F): H 9.080 9.080 8.894 0.186 RESID 42 (L): N 125.100 125.100 124.501 0.599 RESID 42 (L): HA 4.630 4.630 4.131 0.499 RESID 42 (L): C 176.400 176.400 177.754 -1.354 RESID 42 (L): CA 55.500 55.500 56.283 -0.783 RESID 42 (L): CB 43.800 43.800 42.339 1.461 RESID 42 (L): H 8.540 8.540 7.901 0.639 RESID 43 (G): N 108.700 108.700 103.110 5.590 RESID 43 (G): C 173.700 173.700 173.965 -0.265 RESID 43 (G): CA 45.900 45.900 44.906 0.994 RESID 43 (G): H 8.310 8.310 7.859 0.451 RESID 44 (E): N 120.300 120.300 120.741 -0.441 RESID 44 (E): HA 4.110 4.110 4.218 -0.108 RESID 44 (E): C 177.200 177.200 176.434 0.766 RESID 44 (E): CA 59.600 59.600 58.960 0.640 RESID 44 (E): CB 30.800 30.800 29.782 1.018 RESID 44 (E): H 8.900 8.900 8.705 0.195 RESID 45 (D): N 115.200 115.200 116.048 -0.848 RESID 45 (D): HA 4.870 4.870 4.854 0.016 RESID 45 (D): C 174.500 174.500 174.691 -0.191 RESID 45 (D): CA 54.800 54.800 53.830 0.970 RESID 45 (D): CB 42.700 42.700 40.670 2.030 RESID 45 (D): H 8.500 8.500 8.217 0.283 RESID 46 (E): N 117.800 117.800 118.763 -0.963 RESID 46 (E): HA 5.570 5.570 4.956 0.614 RESID 46 (E): C 174.800 174.800 174.364 0.436 RESID 46 (E): CA 56.300 56.300 55.516 0.784 RESID 46 (E): CB 35.000 35.000 33.920 1.080 RESID 46 (E): H 7.450 7.450 8.197 -0.747 RESID 47 (L): N 124.200 124.200 122.107 2.093 RESID 47 (L): HA 4.880 4.880 5.204 -0.324 RESID 47 (L): C 173.900 173.900 174.781 -0.881 RESID 47 (L): CA 55.300 55.300 52.981 2.319 RESID 47 (L): CB 46.100 46.100 46.118 -0.018 RESID 47 (L): H 9.160 9.160 8.864 0.296 RESID 48 (K): N 123.800 123.800 122.495 1.305 RESID 48 (K): HA 4.950 4.950 4.755 0.195 RESID 48 (K): C 174.300 174.300 174.597 -0.297 RESID 48 (K): CA 56.000 56.000 55.368 0.632 RESID 48 (K): CB 35.800 35.800 34.821 0.980 RESID 48 (K): H 9.020 9.020 8.679 0.341 RESID 49 (V): N 126.600 126.600 126.643 -0.043 RESID 49 (V): HA 4.610 4.610 4.862 -0.252 RESID 49 (V): C 173.800 173.800 174.110 -0.310 RESID 49 (V): CA 61.300 61.300 59.990 1.310 RESID 49 (V): CB 35.300 35.300 35.586 -0.286 RESID 49 (V): H 8.920 8.920 9.125 -0.205 RESID 50 (S): N 120.900 120.900 119.477 1.423 RESID 50 (S): HA 4.860 4.860 4.859 0.001 RESID 50 (S): CA 57.300 57.300 55.956 1.344 RESID 50 (S): CB 65.100 65.100 64.885 0.215 RESID 50 (S): H 8.360 8.360 8.480 -0.120 RESID 51 (Y): N 122.000 122.000 123.517 -1.517 RESID 51 (Y): HA 4.850 4.850 4.794 0.056 RESID 51 (Y): C 176.800 176.800 173.438 3.362 RESID 51 (Y): CA 58.200 58.200 55.993 2.207 RESID 51 (Y): CB 42.600 42.600 40.553 2.047 RESID 51 (Y): H 8.990 8.990 8.460 0.530 RESID 52 (A): N 124.000 124.000 125.275 -1.275 RESID 52 (A): HA 4.870 4.870 4.622 0.248 RESID 52 (A): C 174.800 174.800 174.963 -0.163 RESID 52 (A): CA 53.000 53.000 50.750 2.250 RESID 52 (A): CB 21.800 21.800 21.434 0.366 RESID 52 (A): H 8.640 8.640 9.255 -0.615 RESID 53 (V): N 124.300 124.300 124.138 0.162 RESID 53 (V): HA 4.770 4.770 4.564 0.206 RESID 53 (V): C 174.200 174.200 173.768 0.432 RESID 53 (V): CA 59.300 59.300 58.377 0.923 RESID 53 (V): CB 36.500 36.500 34.752 1.748 RESID 53 (V): H 9.120 9.120 7.879 1.241 RESID 54 (P): HA 4.700 4.700 4.595 0.105 RESID 54 (P): CA 64.700 64.700 61.959 2.741 RESID 54 (P): CB 32.900 32.900 32.180 0.720 RESID 55 (K): N 121.100 121.100 122.948 -1.848 RESID 55 (K): HA 4.930 4.930 4.696 0.234 RESID 55 (K): CA 54.600 54.600 54.468 0.132 RESID 55 (K): CB 33.400 33.400 33.610 -0.210 RESID 55 (K): H 8.040 8.040 8.293 -0.253 RESID 56 (P): HA 4.280 4.280 4.253 0.027 RESID 56 (P): C 177.200 177.200 176.517 0.683 RESID 56 (P): CA 66.400 66.400 64.667 1.733 RESID 56 (P): CB 32.300 32.300 31.686 0.614 RESID 57 (N): N 114.200 114.200 114.390 -0.190 RESID 57 (N): HA 4.720 4.720 4.778 -0.058 RESID 57 (N): C 174.900 174.900 174.437 0.463 RESID 57 (N): CA 54.000 54.000 52.776 1.224 RESID 57 (N): CB 39.300 39.300 38.867 0.433 RESID 57 (N): H 8.370 8.370 8.082 0.288 RESID 58 (G): N 106.500 106.500 108.056 -1.556 RESID 58 (G): C 172.000 172.000 173.740 -1.740 RESID 58 (G): CA 47.000 47.000 44.379 2.621 RESID 58 (G): H 7.810 7.810 8.188 -0.378 RESID 60 (R): N 132.300 132.300 124.292 8.008 RESID 60 (R): HA 4.580 4.580 4.694 -0.114 RESID 60 (R): C 174.000 174.000 173.962 0.038 RESID 60 (R): CA 56.500 56.500 55.786 0.714 RESID 60 (R): CB 32.400 32.400 33.159 -0.759 RESID 60 (R): H 9.120 9.120 8.336 0.784 RESID 61 (K): N 126.200 126.200 127.749 -1.549 RESID 61 (K): HA 5.520 5.520 4.815 0.705 RESID 61 (K): C 175.900 175.900 174.978 0.922 RESID 61 (K): CA 56.100 56.100 55.146 0.954 RESID 61 (K): CB 36.100 36.100 35.007 1.093 RESID 61 (K): H 8.500 8.500 8.492 0.008 RESID 62 (W): N 121.900 121.900 125.368 -3.468 RESID 62 (W): HA 4.860 4.860 5.008 -0.148 RESID 62 (W): C 171.900 171.900 173.990 -2.090 RESID 62 (W): CA 57.700 57.700 55.962 1.738 RESID 62 (W): CB 31.300 31.300 31.056 0.244 RESID 62 (W): H 8.070 8.070 7.996 0.074 RESID 63 (E): N 117.100 117.100 121.269 -4.169 RESID 63 (E): HA 5.610 5.610 5.043 0.567 RESID 63 (E): C 175.500 175.500 175.584 -0.084 RESID 63 (E): CA 55.200 55.200 55.236 -0.036 RESID 63 (E): CB 35.100 35.100 33.595 1.505 RESID 63 (E): H 8.450 8.450 8.526 -0.076 RESID 64 (T): N 117.400 117.400 121.728 -4.328 RESID 64 (T): HA 4.600 4.600 4.751 -0.151 RESID 64 (T): C 171.800 171.800 173.336 -1.536 RESID 64 (T): CA 63.000 63.000 61.630 1.370 RESID 64 (T): CB 72.700 72.700 72.052 0.648 RESID 64 (T): H 8.980 8.980 9.425 -0.445 RESID 65 (T): N 119.100 119.100 120.333 -1.233 RESID 65 (T): HA 5.260 5.260 5.105 0.155 RESID 65 (T): C 173.700 173.700 172.818 0.882 RESID 65 (T): CA 62.300 62.300 62.386 -0.086 RESID 65 (T): CB 71.100 71.100 70.440 0.660 RESID 65 (T): H 8.380 8.380 9.010 -0.630 RESID 66 (F): N 123.400 123.400 126.018 -2.618 RESID 66 (F): HA 4.830 4.830 4.889 -0.059 RESID 66 (F): C 174.200 174.200 172.632 1.568 RESID 66 (F): CA 58.100 58.100 55.820 2.280 RESID 66 (F): CB 45.600 45.600 41.423 4.177 RESID 66 (F): H 9.590 9.590 9.437 0.153 RESID 67 (K): N 119.700 119.700 126.102 -6.402 RESID 67 (K): HA 5.520 5.520 4.588 0.932 RESID 67 (K): C 176.500 176.500 175.656 0.844 RESID 67 (K): CA 55.500 55.500 53.766 1.734 RESID 67 (K): CB 37.300 37.300 36.550 0.750 RESID 67 (K): H 8.880 8.880 8.874 0.006 RESID 68 (K): N 129.100 129.100 124.937 4.163 RESID 68 (K): HA 4.880 4.880 4.625 0.255 RESID 68 (K): C 177.400 177.400 176.416 0.984 RESID 68 (K): CA 58.700 58.700 57.477 1.223 RESID 68 (K): CB 35.300 35.300 32.722 2.578 RESID 68 (K): H 8.850 8.850 8.099 0.751 RESID 69 (T): N 118.500 118.500 120.332 -1.832 RESID 69 (T): HA 4.710 4.710 4.660 0.050 RESID 69 (T): C 174.600 174.600 175.382 -0.782 RESID 69 (T): CA 61.900 61.900 60.106 1.794 RESID 69 (T): CB 70.800 70.800 69.682 1.118 RESID 69 (T): H 8.720 8.720 8.763 -0.043 RESID 70 (S): N 111.800 111.800 118.887 -7.087 RESID 70 (S): HA 4.420 4.420 4.575 -0.155 RESID 70 (S): C 174.500 174.500 174.341 0.159 RESID 70 (S): CA 59.300 59.300 58.521 0.779 RESID 70 (S): CB 64.400 64.400 62.319 2.080 RESID 70 (S): H 8.350 8.350 8.719 -0.369 RESID 71 (D): N 121.100 121.100 123.541 -2.441 RESID 71 (D): HA 4.380 4.380 4.615 -0.235 RESID 71 (D): C 175.600 175.600 176.069 -0.469 RESID 71 (D): CA 56.100 56.100 56.631 -0.531 RESID 71 (D): CB 43.000 43.000 41.956 1.044 RESID 71 (D): H 7.960 7.960 8.430 -0.470 RESID 72 (D): N 121.000 121.000 117.560 3.440 RESID 72 (D): HA 4.450 4.450 4.669 -0.219 RESID 72 (D): C 175.900 175.900 176.002 -0.102 RESID 72 (D): CA 56.100 56.100 54.143 1.957 RESID 72 (D): CB 42.100 42.100 41.462 0.638 RESID 72 (D): H 8.500 8.500 8.119 0.381 RESID 73 (G): N 109.100 109.100 114.700 -5.600 RESID 73 (G): C 172.800 172.800 174.582 -1.782 RESID 73 (G): CA 45.500 45.500 45.538 -0.038 RESID 73 (G): H 8.200 8.200 8.270 -0.070 RESID 74 (E): N 123.300 123.300 126.167 -2.867 RESID 74 (E): HA 4.770 4.770 4.671 0.099 RESID 74 (E): C 173.600 173.600 174.542 -0.942 RESID 74 (E): CA 55.400 55.400 55.456 -0.056 RESID 74 (E): CB 30.600 30.600 29.870 0.730 RESID 74 (E): H 8.780 8.780 8.371 0.409 RESID 75 (V): N 123.500 123.500 119.958 3.542 RESID 75 (V): HA 5.040 5.040 3.690 1.350 RESID 75 (V): C 174.100 174.100 174.157 -0.057 RESID 75 (V): CA 62.500 62.500 60.557 1.943 RESID 75 (V): CB 34.000 34.000 35.592 -1.592 RESID 75 (V): H 7.870 7.870 8.045 -0.175 RESID 76 (Y): N 125.000 125.000 120.754 4.246 RESID 76 (Y): HA 5.240 5.240 4.397 0.843 RESID 76 (Y): C 174.300 174.300 174.218 0.082 RESID 76 (Y): CA 57.800 57.800 54.925 2.875 RESID 76 (Y): CB 43.700 43.700 38.948 4.752 RESID 76 (Y): H 9.360 9.360 7.413 1.947 RESID 77 (Y): N 120.500 120.500 122.445 -1.945 RESID 77 (Y): HA 5.880 5.880 4.950 0.930 RESID 77 (Y): C 174.600 174.600 174.407 0.193 RESID 77 (Y): CA 58.000 58.000 57.242 0.758 RESID 77 (Y): CB 44.600 44.600 42.870 1.730 RESID 77 (Y): H 9.480 9.480 8.843 0.637 RESID 78 (S): N 125.100 125.100 121.325 3.775 RESID 78 (S): HA 4.830 4.830 5.150 -0.320 RESID 78 (S): C 174.300 174.300 175.348 -1.048 RESID 78 (S): CA 55.600 55.600 56.107 -0.507 RESID 78 (S): CB 64.400 64.400 63.880 0.520 RESID 78 (S): H 8.570 8.570 9.084 -0.514 RESID 79 (E): N 130.000 130.000 129.211 0.789 RESID 79 (E): HA 3.980 3.980 3.949 0.031 RESID 79 (E): C 178.600 178.600 178.355 0.245 RESID 79 (E): CA 60.100 60.100 59.724 0.376 RESID 79 (E): CB 30.500 30.500 29.581 0.919 RESID 79 (E): H 8.670 8.670 9.147 -0.477 RESID 80 (E): N 118.900 118.900 118.516 0.384 RESID 80 (E): HA 4.000 4.000 4.202 -0.202 RESID 80 (E): C 177.700 177.700 177.315 0.385 RESID 80 (E): CA 60.000 60.000 58.233 1.767 RESID 80 (E): CB 30.500 30.500 29.716 0.784 RESID 80 (E): H 8.560 8.560 8.627 -0.067 RESID 81 (A): N 117.600 117.600 119.099 -1.499 RESID 81 (A): HA 4.390 4.390 4.550 -0.160 RESID 81 (A): C 176.000 176.000 176.510 -0.510 RESID 81 (A): CA 52.400 52.400 51.010 1.390 RESID 81 (A): CB 20.600 20.600 19.733 0.867 RESID 81 (A): H 7.410 7.410 7.581 -0.171 RESID 82 (K): N 118.300 118.300 117.235 1.065 RESID 82 (K): HA 3.870 3.870 4.012 -0.142 RESID 82 (K): C 175.100 175.100 174.584 0.516 RESID 82 (K): CA 57.200 57.200 57.397 -0.197 RESID 82 (K): CB 30.300 30.300 29.715 0.585 RESID 82 (K): H 7.830 7.830 7.938 -0.108 RESID 83 (K): N 118.400 118.400 119.528 -1.128 RESID 83 (K): HA 5.440 5.440 4.986 0.454 RESID 83 (K): C 172.400 172.400 174.331 -1.931 RESID 83 (K): CA 55.500 55.500 55.307 0.193 RESID 83 (K): CB 40.100 40.100 37.058 3.042 RESID 83 (K): H 7.150 7.150 7.685 -0.535 RESID 84 (K): N 130.000 130.000 125.540 4.460 RESID 84 (K): HA 5.680 5.680 4.859 0.821 RESID 84 (K): C 174.900 174.900 174.187 0.713 RESID 84 (K): CA 55.700 55.700 54.229 1.471 RESID 84 (K): CB 38.000 38.000 35.697 2.303 RESID 84 (K): H 9.540 9.540 8.886 0.654 RESID 85 (V): N 121.100 121.100 118.454 2.646 RESID 85 (V): HA 4.980 4.980 4.953 0.027 RESID 85 (V): C 173.000 173.000 174.242 -1.242 RESID 85 (V): CA 61.400 61.400 59.569 1.831 RESID 85 (V): CB 36.700 36.700 34.718 1.982 RESID 85 (V): H 9.510 9.510 8.069 1.441 RESID 86 (E): N 123.700 123.700 126.858 -3.158 RESID 86 (E): HA 5.320 5.320 4.359 0.961 RESID 86 (E): C 175.800 175.800 174.178 1.622 RESID 86 (E): CA 54.700 54.700 53.871 0.829 RESID 86 (E): CB 34.200 34.200 33.602 0.598 RESID 86 (E): H 8.830 8.830 8.956 -0.126 RESID 87 (V): N 125.400 125.400 128.199 -2.799 RESID 87 (V): HA 4.170 4.170 4.186 -0.016 RESID 87 (V): C 176.000 176.000 175.363 0.637 RESID 87 (V): CA 63.500 63.500 62.471 1.029 RESID 87 (V): CB 32.000 32.000 32.184 -0.184 RESID 87 (V): H 8.760 8.760 8.668 0.092 RESID 88 (L): N 128.000 128.000 129.462 -1.462 RESID 88 (L): HA 4.390 4.390 4.423 -0.033 RESID 88 (L): C 177.200 177.200 177.565 -0.365 RESID 88 (L): CA 57.000 57.000 55.614 1.387 RESID 88 (L): CB 44.200 44.200 41.536 2.664 RESID 88 (L): H 8.990 8.990 8.671 0.319 RESID 89 (D): N 113.900 113.900 119.960 -6.060 RESID 89 (D): HA 4.780 4.780 4.894 -0.114 RESID 89 (D): C 173.900 173.900 174.195 -0.295 RESID 89 (D): CA 55.900 55.900 53.536 2.364 RESID 89 (D): CB 46.600 46.600 43.821 2.779 RESID 89 (D): H 7.140 7.140 7.769 -0.629 RESID 90 (T): N 119.500 119.500 119.226 0.274 RESID 90 (T): HA 3.800 3.800 4.410 -0.610 RESID 90 (T): C 169.800 169.800 173.386 -3.586 RESID 90 (T): CA 61.500 61.500 61.290 0.210 RESID 90 (T): CB 69.200 69.200 70.489 -1.289 RESID 90 (T): H 8.070 8.070 8.326 -0.256 RESID 91 (D): N 122.400 122.400 128.526 -6.126 RESID 91 (D): HA 4.850 4.850 4.372 0.478 RESID 91 (D): C 176.800 176.800 176.347 0.453 RESID 91 (D): CA 53.900 53.900 55.118 -1.218 RESID 91 (D): CB 41.900 41.900 41.123 0.777 RESID 91 (D): H 6.790 6.790 8.685 -1.895 RESID 92 (Y): N 115.100 115.100 115.248 -0.148 RESID 92 (Y): HA 3.510 3.510 3.982 -0.472 RESID 92 (Y): C 173.900 173.900 173.882 0.018 RESID 92 (Y): CA 62.300 62.300 59.185 3.115 RESID 92 (Y): CB 36.600 36.600 36.429 0.171 RESID 92 (Y): H 9.420 9.420 8.017 1.403 RESID 93 (K): N 112.300 112.300 115.293 -2.993 RESID 93 (K): HA 4.670 4.670 4.274 0.396 RESID 93 (K): C 175.600 175.600 175.272 0.328 RESID 93 (K): CA 59.500 59.500 56.745 2.755 RESID 93 (K): CB 37.800 37.800 33.520 4.280 RESID 93 (K): H 8.080 8.080 8.230 -0.150 RESID 94 (S): N 120.300 120.300 112.365 7.935 RESID 94 (S): HA 4.820 4.820 4.577 0.243 RESID 94 (S): CA 61.200 61.200 58.968 2.232 RESID 94 (S): CB 68.800 68.800 65.714 3.086 RESID 94 (S): H 11.420 11.420 7.527 3.893 RESID 95 (Y): N 122.700 122.700 114.946 7.754 RESID 95 (Y): HA 6.150 6.150 5.004 1.146 RESID 95 (Y): C 173.500 173.500 173.027 0.473 RESID 95 (Y): CA 58.600 58.600 56.150 2.450 RESID 95 (Y): CB 42.600 42.600 40.544 2.057 RESID 95 (Y): H 8.490 8.490 7.078 1.412 RESID 96 (A): N 120.900 120.900 120.279 0.621 RESID 96 (A): HA 4.550 4.550 4.685 -0.135 RESID 96 (A): C 174.700 174.700 174.957 -0.257 RESID 96 (A): CA 53.500 53.500 51.794 1.706 RESID 96 (A): CB 23.700 23.700 22.409 1.291 RESID 96 (A): H 9.010 9.010 8.348 0.662 RESID 97 (V): N 121.700 121.700 122.096 -0.396 RESID 97 (V): HA 5.020 5.020 5.300 -0.280 RESID 97 (V): C 174.300 174.300 174.930 -0.630 RESID 97 (V): CA 63.200 63.200 61.152 2.048 RESID 97 (V): CB 33.600 33.600 33.281 0.319 RESID 97 (V): H 9.310 9.310 8.790 0.520 RESID 98 (I): N 129.600 129.600 126.072 3.528 RESID 98 (I): HA 5.050 5.050 4.726 0.324 RESID 98 (I): C 174.000 174.000 173.989 0.011 RESID 98 (I): CA 59.200 59.200 60.016 -0.816 RESID 98 (I): CB 42.700 42.700 42.565 0.135 RESID 98 (I): H 9.550 9.550 8.225 1.325 RESID 99 (Y): N 128.100 128.100 127.090 1.010 RESID 99 (Y): HA 5.260 5.260 4.811 0.449 RESID 99 (Y): C 173.700 173.700 173.887 -0.187 RESID 99 (Y): CA 57.700 57.700 56.781 0.919 RESID 99 (Y): CB 42.200 42.200 40.240 1.960 RESID 99 (Y): H 9.550 9.550 9.189 0.361 RESID 100 (A): N 134.400 134.400 131.503 2.897 RESID 100 (A): HA 5.720 5.720 5.206 0.514 RESID 100 (A): C 175.500 175.500 175.798 -0.298 RESID 100 (A): CA 51.400 51.400 49.978 1.422 RESID 100 (A): CB 24.900 24.900 21.629 3.271 RESID 100 (A): H 9.610 9.610 8.840 0.770 RESID 101 (T): N 116.200 116.200 119.070 -2.870 RESID 101 (T): HA 5.450 5.450 4.848 0.602 RESID 101 (T): C 173.600 173.600 172.797 0.803 RESID 101 (T): CA 62.000 62.000 61.547 0.453 RESID 101 (T): CB 73.100 73.100 71.375 1.725 RESID 101 (T): H 9.430 9.430 8.821 0.609 RESID 102 (R): N 125.700 125.700 128.176 -2.476 RESID 102 (R): HA 5.210 5.210 4.905 0.305 RESID 102 (R): C 173.900 173.900 173.639 0.261 RESID 102 (R): CA 55.500 55.500 54.886 0.614 RESID 102 (R): CB 36.100 36.100 33.180 2.920 RESID 102 (R): H 8.970 8.970 8.195 0.775 RESID 103 (V): N 122.100 122.100 125.676 -3.576 RESID 103 (V): HA 4.770 4.770 4.557 0.213 RESID 103 (V): C 175.700 175.700 174.351 1.349 RESID 103 (V): CA 62.400 62.400 60.512 1.888 RESID 103 (V): CB 33.400 33.400 34.258 -0.858 RESID 103 (V): H 7.870 7.870 8.129 -0.259 RESID 104 (K): N 130.100 130.100 128.490 1.610 RESID 104 (K): HA 4.460 4.460 4.588 -0.128 RESID 104 (K): C 175.400 175.400 175.790 -0.390 RESID 104 (K): CA 56.000 56.000 54.384 1.616 RESID 104 (K): CB 36.400 36.400 34.958 1.442 RESID 104 (K): H 8.980 8.980 8.877 0.103 RESID 106 (G): N 136.200 136.200 111.424 24.776 RESID 106 (G): CA 46.400 46.400 45.068 1.332 RESID 106 (G): H 8.330 8.330 8.431 -0.101 RESID 107 (R): N 121.300 121.300 120.595 0.705 RESID 107 (R): HA 4.670 4.670 4.697 -0.027 RESID 107 (R): C 174.500 174.500 174.540 -0.040 RESID 107 (R): CA 55.400 55.400 54.863 0.537 RESID 107 (R): CB 33.200 33.200 33.552 -0.352 RESID 107 (R): H 7.880 7.880 8.003 -0.123 RESID 108 (T): N 118.800 118.800 116.697 2.103 RESID 108 (T): HA 4.490 4.490 4.609 -0.119 RESID 108 (T): C 173.400 173.400 173.739 -0.339 RESID 108 (T): CA 64.100 64.100 61.589 2.511 RESID 108 (T): CB 69.800 69.800 70.241 -0.441 RESID 108 (T): H 8.650 8.650 8.328 0.322 RESID 109 (L): N 128.900 128.900 122.707 6.193 RESID 109 (L): HA 4.730 4.730 4.599 0.131 RESID 109 (L): C 175.700 175.700 174.570 1.130 RESID 109 (L): CA 54.300 54.300 54.606 -0.306 RESID 109 (L): CB 46.500 46.500 45.989 0.511 RESID 109 (L): H 9.220 9.220 8.060 1.160 RESID 110 (H): N 116.200 116.200 116.956 -0.756 RESID 110 (H): HA 6.040 6.040 5.287 0.753 RESID 110 (H): C 175.300 175.300 173.786 1.514 RESID 110 (H): CA 55.300 55.300 54.423 0.877 RESID 110 (H): CB 34.500 34.500 32.694 1.806 RESID 110 (H): H 8.490 8.490 8.171 0.319 RESID 111 (M): N 123.400 123.400 117.072 6.328 RESID 111 (M): HA 4.550 4.550 4.850 -0.300 RESID 111 (M): C 174.000 174.000 173.492 0.508 RESID 111 (M): CA 56.600 56.600 54.768 1.832 RESID 111 (M): CB 37.800 37.800 36.854 0.946 RESID 111 (M): H 9.090 9.090 9.033 0.057 RESID 112 (M): N 122.900 122.900 120.634 2.266 RESID 112 (M): HA 5.670 5.670 5.238 0.432 RESID 112 (M): C 175.400 175.400 174.679 0.721 RESID 112 (M): CA 55.100 55.100 53.840 1.260 RESID 112 (M): CB 37.200 37.200 36.629 0.571 RESID 112 (M): H 9.120 9.120 8.287 0.833 RESID 113 (R): N 119.500 119.500 119.993 -0.493 RESID 113 (R): HA 5.050 5.050 4.781 0.269 RESID 113 (R): C 173.800 173.800 173.738 0.062 RESID 113 (R): CA 56.000 56.000 54.415 1.585 RESID 113 (R): CB 38.600 38.600 34.296 4.304 RESID 113 (R): H 9.390 9.390 8.434 0.956 RESID 114 (L): N 124.400 124.400 122.276 2.124 RESID 114 (L): HA 5.030 5.030 4.865 0.165 RESID 114 (L): C 174.200 174.200 174.491 -0.291 RESID 114 (L): CA 54.100 54.100 53.007 1.093 RESID 114 (L): CB 43.900 43.900 44.384 -0.484 RESID 114 (L): H 8.020 8.020 7.596 0.424 RESID 115 (Y): N 126.000 126.000 125.667 0.333 RESID 115 (Y): HA 5.800 5.800 5.844 -0.044 RESID 115 (Y): C 176.500 176.500 176.009 0.491 RESID 115 (Y): CA 58.000 58.000 56.308 1.692 RESID 115 (Y): CB 42.900 42.900 41.581 1.319 RESID 115 (Y): H 9.540 9.540 9.375 0.165 RESID 116 (S): N 113.200 113.200 114.794 -1.594 RESID 116 (S): HA 5.840 5.840 5.229 0.611 RESID 116 (S): C 175.400 175.400 174.372 1.028 RESID 116 (S): CA 56.600 56.600 56.095 0.505 RESID 116 (S): CB 67.700 67.700 65.703 1.997 RESID 116 (S): H 9.930 9.930 8.383 1.547 RESID 117 (R): N 130.500 130.500 125.233 5.267 RESID 117 (R): HA 3.680 3.680 4.343 -0.663 RESID 117 (R): C 175.400 175.400 176.604 -1.204 RESID 117 (R): CA 58.300 58.300 56.393 1.907 RESID 117 (R): CB 32.500 32.500 30.957 1.542 RESID 117 (R): H 8.350 8.350 8.918 -0.568 RESID 118 (S): N 111.300 111.300 113.344 -2.044 RESID 118 (S): HA 4.990 4.990 4.951 0.039 RESID 118 (S): C 173.400 173.400 172.602 0.798 RESID 118 (S): CA 54.800 54.800 55.153 -0.353 RESID 118 (S): CB 65.800 65.800 64.764 1.036 RESID 118 (S): H 7.980 7.980 7.595 0.385 RESID 119 (P): HA 3.970 3.970 3.345 0.625 RESID 119 (P): C 175.500 175.500 176.157 -0.657 RESID 119 (P): CA 65.100 65.100 64.228 0.872 RESID 119 (P): CB 32.200 32.200 31.926 0.274 RESID 120 (E): N 117.500 117.500 115.748 1.752 RESID 120 (E): HA 4.260 4.260 4.330 -0.070 RESID 120 (E): C 174.500 174.500 175.266 -0.766 RESID 120 (E): CA 55.800 55.800 55.411 0.389 RESID 120 (E): CB 29.700 29.700 31.534 -1.834 RESID 120 (E): H 7.410 7.410 7.354 0.056 RESID 121 (V): N 124.900 124.900 118.903 5.997 RESID 121 (V): HA 4.140 4.140 4.170 -0.030 RESID 121 (V): C 174.400 174.400 175.741 -1.341 RESID 121 (V): CA 61.700 61.700 61.014 0.686 RESID 121 (V): CB 34.100 34.100 32.975 1.125 RESID 121 (V): H 7.900 7.900 8.222 -0.322 RESID 122 (S): N 124.500 124.500 123.297 1.203 RESID 122 (S): HA 4.750 4.750 4.783 -0.033 RESID 122 (S): CA 57.300 57.300 56.552 0.748 RESID 122 (S): CB 64.500 64.500 64.072 0.428 RESID 122 (S): H 8.680 8.680 8.390 0.290 RESID 123 (P): C 175.600 175.600 177.889 -2.289 RESID 123 (P): CA 65.900 65.900 65.832 0.068 RESID 124 (A): N 120.100 120.100 118.410 1.690 RESID 124 (A): HA 4.070 4.070 4.150 -0.080 RESID 124 (A): C 179.900 179.900 179.228 0.672 RESID 124 (A): CA 55.800 55.800 54.324 1.476 RESID 124 (A): CB 19.100 19.100 17.991 1.109 RESID 124 (A): H 8.030 8.030 8.358 -0.328 RESID 125 (A): N 121.100 121.100 121.418 -0.318 RESID 125 (A): HA 3.430 3.430 3.022 0.408 RESID 125 (A): C 179.200 179.200 179.533 -0.333 RESID 125 (A): CA 55.600 55.600 54.648 0.952 RESID 125 (A): CB 19.200 19.200 18.140 1.060 RESID 125 (A): H 7.510 7.510 8.140 -0.630 RESID 126 (T): N 113.200 113.200 114.577 -1.377 RESID 126 (T): HA 4.150 4.150 4.009 0.141 RESID 126 (T): C 176.100 176.100 176.390 -0.290 RESID 126 (T): CA 68.900 68.900 66.780 2.120 RESID 126 (T): CB 67.700 67.700 68.560 -0.860 RESID 126 (T): H 7.820 7.820 7.783 0.037 RESID 127 (A): N 123.100 123.100 124.417 -1.317 RESID 127 (A): HA 4.080 4.080 4.070 0.010 RESID 127 (A): C 181.100 181.100 178.677 2.423 RESID 127 (A): CA 56.200 56.200 54.984 1.216 RESID 127 (A): CB 18.700 18.700 18.436 0.264 RESID 127 (A): H 7.900 7.900 7.651 0.249 RESID 128 (I): N 120.900 120.900 119.905 0.995 RESID 128 (I): HA 3.740 3.740 3.777 -0.037 RESID 128 (I): C 177.300 177.300 177.014 0.286 RESID 128 (I): CA 65.600 65.600 63.368 2.232 RESID 128 (I): CB 39.400 39.400 36.861 2.539 RESID 128 (I): H 7.640 7.640 8.031 -0.391 RESID 129 (F): N 120.300 120.300 120.043 0.257 RESID 129 (F): HA 4.010 4.010 4.031 -0.021 RESID 129 (F): C 176.100 176.100 176.951 -0.851 RESID 129 (F): CA 63.300 63.300 61.814 1.486 RESID 129 (F): CB 40.900 40.900 38.597 2.303 RESID 129 (F): H 8.250 8.250 7.654 0.596 RESID 130 (R): N 116.300 116.300 118.490 -2.190 RESID 130 (R): HA 3.560 3.560 3.613 -0.053 RESID 130 (R): C 179.400 179.400 178.212 1.188 RESID 130 (R): CA 61.100 61.100 59.422 1.677 RESID 130 (R): CB 30.600 30.600 30.076 0.524 RESID 130 (R): H 8.650 8.650 7.467 1.183 RESID 131 (K): N 122.200 122.200 120.587 1.613 RESID 131 (K): HA 4.030 4.030 3.871 0.159 RESID 131 (K): C 179.300 179.300 179.055 0.245 RESID 131 (K): CA 60.500 60.500 59.685 0.815 RESID 131 (K): CB 33.200 33.200 32.182 1.018 RESID 131 (K): H 8.020 8.020 7.949 0.071 RESID 132 (L): N 120.300 120.300 118.714 1.586 RESID 132 (L): HA 3.930 3.930 3.896 0.034 RESID 132 (L): C 179.600 179.600 178.847 0.753 RESID 132 (L): CA 58.600 58.600 57.364 1.236 RESID 132 (L): CB 42.500 42.500 41.395 1.105 RESID 132 (L): H 8.450 8.450 7.585 0.865 RESID 133 (A): N 122.400 122.400 120.249 2.151 RESID 133 (A): HA 3.970 3.970 3.651 0.319 RESID 133 (A): C 180.400 180.400 179.241 1.159 RESID 133 (A): CA 56.000 56.000 54.416 1.584 RESID 133 (A): CB 16.900 16.900 17.026 -0.126 RESID 133 (A): H 8.750 8.750 7.480 1.270 RESID 134 (G): N 107.400 107.400 105.246 2.154 RESID 134 (G): C 178.200 178.200 176.486 1.714 RESID 134 (G): CA 48.100 48.100 46.626 1.474 RESID 134 (G): H 8.130 8.130 8.231 -0.101 RESID 135 (E): N 121.900 121.900 120.400 1.500 RESID 135 (E): HA 4.050 4.050 4.114 -0.064 RESID 135 (E): C 177.400 177.400 177.534 -0.134 RESID 135 (E): CA 59.300 59.300 58.045 1.255 RESID 135 (E): CB 30.400 30.400 29.487 0.913 RESID 135 (E): H 7.730 7.730 7.665 0.065 RESID 136 (R): N 118.000 118.000 118.002 -0.002 RESID 136 (R): HA 4.150 4.150 4.429 -0.279 RESID 136 (R): C 173.500 173.500 175.246 -1.746 RESID 136 (R): CA 55.800 55.800 55.485 0.315 RESID 136 (R): CB 28.900 28.900 30.346 -1.446 RESID 136 (R): H 7.130 7.130 7.296 -0.166 RESID 137 (N): N 109.600 109.600 116.064 -6.464 RESID 137 (N): HA 4.150 4.150 4.404 -0.254 RESID 137 (N): C 174.200 174.200 174.935 -0.735 RESID 137 (N): CA 56.000 56.000 54.124 1.876 RESID 137 (N): CB 37.200 37.200 36.795 0.405 RESID 137 (N): H 7.560 7.560 8.219 -0.659 RESID 138 (Y): N 118.600 118.600 117.402 1.198 RESID 138 (Y): HA 5.290 5.290 4.667 0.623 RESID 138 (Y): C 175.900 175.900 175.216 0.684 RESID 138 (Y): CA 57.700 57.700 56.832 0.868 RESID 138 (Y): CB 37.600 37.600 39.273 -1.673 RESID 138 (Y): H 8.020 8.020 7.983 0.037 RESID 139 (T): N 115.000 115.000 110.663 4.337 RESID 139 (T): HA 4.420 4.420 4.147 0.273 RESID 139 (T): C 175.500 175.500 174.824 0.676 RESID 139 (T): CA 61.400 61.400 59.120 2.280 RESID 139 (T): CB 71.400 71.400 72.675 -1.275 RESID 139 (T): H 7.740 7.740 7.682 0.058 RESID 140 (D): N 117.900 117.900 123.153 -5.253 RESID 140 (D): HA 4.260 4.260 4.076 0.184 RESID 140 (D): C 178.400 178.400 178.340 0.060 RESID 140 (D): CA 59.000 59.000 57.673 1.327 RESID 140 (D): CB 41.800 41.800 40.461 1.339 RESID 140 (D): H 8.630 8.630 8.643 -0.013 RESID 141 (E): N 116.800 116.800 116.963 -0.163 RESID 141 (E): HA 4.270 4.270 4.063 0.207 RESID 141 (E): C 176.200 176.200 177.542 -1.342 RESID 141 (E): CA 59.100 59.100 58.302 0.798 RESID 141 (E): CB 30.100 30.100 29.135 0.965 RESID 141 (E): H 8.500 8.500 8.607 -0.107 RESID 142 (M): N 117.400 117.400 116.852 0.548 RESID 142 (M): HA 4.490 4.490 4.372 0.118 RESID 142 (M): C 172.900 172.900 175.153 -2.253 RESID 142 (M): CA 57.100 57.100 57.070 0.030 RESID 142 (M): CB 33.400 33.400 34.167 -0.767 RESID 142 (M): H 7.960 7.960 7.695 0.265 RESID 143 (V): N 116.800 116.800 118.068 -1.268 RESID 143 (V): HA 4.790 4.790 4.934 -0.144 RESID 143 (V): C 175.600 175.600 174.209 1.391 RESID 143 (V): CA 62.200 62.200 60.283 1.917 RESID 143 (V): CB 34.500 34.500 34.947 -0.446 RESID 143 (V): H 7.120 7.120 7.362 -0.242 RESID 144 (A): N 131.000 131.000 132.437 -1.437 RESID 144 (A): HA 4.810 4.810 4.905 -0.095 RESID 144 (A): C 175.800 175.800 176.239 -0.439 RESID 144 (A): CA 51.500 51.500 50.613 0.887 RESID 144 (A): CB 22.600 22.600 21.606 0.994 RESID 144 (A): H 9.600 9.600 9.098 0.502 RESID 145 (M): N 122.400 122.400 122.695 -0.295 RESID 145 (M): HA 4.890 4.890 4.508 0.382 RESID 145 (M): C 176.900 176.900 175.859 1.041 RESID 145 (M): CA 54.000 54.000 55.263 -1.263 RESID 145 (M): CB 30.100 30.100 33.179 -3.079 RESID 145 (M): H 8.630 8.630 8.595 0.035 RESID 146 (L): N 125.400 125.400 122.051 3.349 RESID 146 (L): HA 4.540 4.540 4.826 -0.286 RESID 146 (L): C 174.500 174.500 174.789 -0.289 RESID 146 (L): CA 53.900 53.900 52.187 1.713 RESID 146 (L): CB 42.800 42.800 42.611 0.189 RESID 146 (L): H 7.880 7.880 8.081 -0.201 RESID 147 (P): HA 4.580 4.580 4.704 -0.124 RESID 147 (P): C 176.200 176.200 176.944 -0.744 RESID 147 (P): CA 63.300 63.300 62.016 1.284 RESID 147 (P): CB 33.600 33.600 33.028 0.572 RESID 148 (R): N 120.700 120.700 116.961 3.739 RESID 148 (R): HA 4.270 4.270 3.954 0.316 RESID 148 (R): C 175.500 175.500 175.740 -0.240 RESID 148 (R): CA 58.300 58.300 57.521 0.779 RESID 148 (R): CB 32.400 32.400 29.931 2.469 RESID 148 (R): H 8.540 8.540 8.429 0.111 RESID 149 (Q): N 115.000 115.000 121.507 -6.507 RESID 149 (Q): HA 4.720 4.720 4.137 0.583 RESID 149 (Q): C 174.300 174.300 174.812 -0.512 RESID 149 (Q): CA 55.900 55.900 57.196 -1.296 RESID 149 (Q): CB 29.700 29.700 28.607 1.093 RESID 149 (Q): H 7.770 7.770 8.359 -0.589 RESID 150 (E): N 117.800 117.800 121.270 -3.470 RESID 150 (E): HA 4.470 4.470 4.665 -0.195 RESID 150 (E): C 175.800 175.800 175.218 0.582 RESID 150 (E): CA 56.300 56.300 54.732 1.568 RESID 150 (E): CB 32.400 32.400 32.459 -0.059 RESID 150 (E): H 8.570 8.570 8.453 0.117 RESID 151 (E): N 119.200 119.200 120.998 -1.798 RESID 151 (E): HA 4.260 4.260 4.507 -0.247 RESID 151 (E): C 176.000 176.000 176.245 -0.245 RESID 151 (E): CA 59.500 59.500 56.488 3.012 RESID 151 (E): CB 32.200 32.200 29.849 2.352 RESID 151 (E): H 8.000 8.000 8.600 -0.600 RESID 152 (C): N 122.100 122.100 119.310 2.790 RESID 152 (C): HA 5.140 5.140 4.532 0.608 RESID 152 (C): C 172.800 172.800 173.538 -0.738 RESID 152 (C): CA 54.000 54.000 59.427 -5.427 RESID 152 (C): CB 34.900 34.900 28.328 6.572 RESID 152 (C): H 9.620 9.620 8.294 1.326 RESID 153 (T): N 118.000 118.000 112.582 5.418 RESID 153 (T): HA 4.860 4.860 4.540 0.320 RESID 153 (T): C 173.000 173.000 173.061 -0.061 RESID 153 (T): CA 59.800 59.800 60.283 -0.483 RESID 153 (T): CB 72.500 72.500 71.248 1.252 RESID 153 (T): H 8.490 8.490 8.094 0.396 RESID 154 (V): N 114.900 114.900 119.418 -4.518 RESID 154 (V): HA 4.120 4.120 4.184 -0.064 RESID 154 (V): C 175.500 175.500 175.313 0.187 RESID 154 (V): CA 62.000 62.000 62.019 -0.019 RESID 154 (V): CB 33.100 33.100 32.397 0.703 RESID 154 (V): H 6.920 6.920 7.961 -1.041 RESID 155 (D): N 124.100 124.100 125.396 -1.296 RESID 155 (D): HA 4.490 4.490 4.617 -0.127 RESID 155 (D): C 175.800 175.800 176.839 -1.039 RESID 155 (D): CA 55.700 55.700 53.974 1.726 RESID 155 (D): CB 42.300 42.300 41.060 1.240 RESID 155 (D): H 8.390 8.390 8.376 0.014 RESID 156 (E): N 121.000 121.000 121.498 -0.498 RESID 156 (E): HA 4.170 4.170 4.197 -0.027 RESID 156 (E): C 175.400 175.400 176.738 -1.338 RESID 156 (E): CA 57.500 57.500 57.259 0.241 RESID 156 (E): CB 31.400 31.400 29.593 1.807 RESID 156 (E): H 8.450 8.450 8.561 -0.111 N HA C CA CB H RESID 5 (D): 0.116 -0.128 -0.021 -0.635 1.179 -0.351 RESID 6 (R): 3.772 ----- -1.161 -0.700 0.371 0.191 RESID 7 (S): 1.049 ----- ----- 1.697 0.773 -0.243 RESID 8 (E): -0.431 0.232 -0.052 0.291 1.239 0.243 RESID 9 (I): -6.092 0.405 0.136 1.212 1.137 0.087 RESID 10 (A): -1.135 -0.505 0.000 -0.273 1.565 -0.855 RESID 11 (G): -3.251 ----- -0.091 0.171 ----- 0.036 RESID 12 (K): 1.360 -0.016 0.909 2.115 -0.030 0.645 RESID 13 (W): 0.787 -0.266 -1.342 1.587 4.275 -0.186 RESID 14 (Y): -4.833 0.273 0.679 1.115 1.061 0.750 RESID 15 (V): -1.057 0.224 0.342 0.816 -0.165 -0.112 RESID 16 (V): -8.859 0.191 1.677 0.809 -0.333 -0.031 RESID 17 (A): 1.830 0.025 -1.374 3.522 2.160 0.424 RESID 18 (L): -1.755 0.170 1.888 -0.783 2.698 0.497 RESID 19 (A): -2.896 -0.222 -1.226 1.645 0.543 -0.209 RESID 20 (S): -0.913 -1.040 -2.307 -0.021 -0.845 -0.866 RESID 21 (N): -0.308 0.236 1.437 -1.087 -0.156 -0.566 RESID 22 (T): -6.680 -0.032 -0.198 0.226 2.976 0.457 RESID 23 (E): -4.061 0.886 1.240 1.570 0.925 0.604 RESID 24 (F): -1.316 -0.265 -0.906 2.445 1.827 0.776 RESID 25 (F): -0.543 0.024 -0.854 2.078 1.337 -0.668 RESID 26 (L): -1.085 -0.270 0.225 0.632 1.014 0.635 RESID 27 (R): -3.026 0.073 0.444 0.409 1.764 -0.191 RESID 28 (E): -1.943 0.237 -0.794 -1.901 1.013 -0.265 RESID 29 (K): 1.516 -0.063 -0.976 1.247 -0.753 -0.722 RESID 30 (D): 0.835 -0.027 0.195 0.822 0.077 0.512 RESID 31 (K): 0.781 0.120 0.858 0.582 0.873 0.420 RESID 32 (M): 2.043 0.148 1.256 1.833 -0.520 -0.255 RESID 33 (K): 3.548 0.158 -2.644 1.030 4.271 0.335 RESID 34 (M): -2.864 -0.287 -1.709 3.108 2.240 0.339 RESID 35 (A): -1.971 0.040 0.082 0.368 1.337 -1.659 RESID 36 (M): 2.242 -0.170 -1.891 3.619 3.385 -0.161 RESID 37 (A): 1.162 0.597 0.319 -0.399 1.723 -0.107 RESID 38 (R): 0.916 0.333 1.060 0.161 0.468 1.285 RESID 39 (I): 1.536 0.023 0.810 1.541 0.564 0.463 RESID 40 (S): -0.448 -0.088 ----- 0.738 0.188 0.211 RESID 41 (F): -1.190 0.018 -0.543 2.027 2.971 0.186 RESID 42 (L): 0.599 0.499 -1.354 -0.783 1.461 0.639 RESID 43 (G): 5.590 ----- -0.265 0.994 ----- 0.451 RESID 44 (E): -0.441 -0.108 0.766 0.640 1.018 0.195 RESID 45 (D): -0.848 0.016 -0.191 0.970 2.030 0.283 RESID 46 (E): -0.963 0.614 0.436 0.784 1.080 -0.747 RESID 47 (L): 2.093 -0.324 -0.881 2.319 -0.018 0.296 RESID 48 (K): 1.305 0.195 -0.297 0.632 0.980 0.341 RESID 49 (V): -0.043 -0.252 -0.310 1.310 -0.286 -0.205 RESID 50 (S): 1.423 0.001 ----- 1.344 0.215 -0.120 RESID 51 (Y): -1.517 0.056 3.362 2.207 2.047 0.530 RESID 52 (A): -1.275 0.248 -0.163 2.250 0.366 -0.615 RESID 53 (V): 0.162 0.206 0.432 0.923 1.748 1.241 RESID 54 (P): ----- 0.105 ----- 2.741 0.720 ----- RESID 55 (K): -1.848 0.234 ----- 0.132 -0.210 -0.253 RESID 56 (P): ----- 0.027 0.683 1.733 0.614 ----- RESID 57 (N): -0.190 -0.058 0.463 1.224 0.433 0.288 RESID 58 (G): -1.556 ----- -1.740 2.621 ----- -0.378 RESID 60 (R): 8.008 -0.114 0.038 0.714 -0.759 0.784 RESID 61 (K): -1.549 0.705 0.922 0.954 1.093 0.008 RESID 62 (W): -3.468 -0.148 -2.090 1.738 0.244 0.074 RESID 63 (E): -4.169 0.567 -0.084 -0.036 1.505 -0.076 RESID 64 (T): -4.328 -0.151 -1.536 1.370 0.648 -0.445 RESID 65 (T): -1.233 0.155 0.882 -0.086 0.660 -0.630 RESID 66 (F): -2.618 -0.059 1.568 2.280 4.177 0.153 RESID 67 (K): -6.402 0.932 0.844 1.734 0.750 0.006 RESID 68 (K): 4.163 0.255 0.984 1.223 2.578 0.751 RESID 69 (T): -1.832 0.050 -0.782 1.794 1.118 -0.043 RESID 70 (S): -7.087 -0.155 0.159 0.779 2.080 -0.369 RESID 71 (D): -2.441 -0.235 -0.469 -0.531 1.044 -0.470 RESID 72 (D): 3.440 -0.219 -0.102 1.957 0.638 0.381 RESID 73 (G): -5.600 ----- -1.782 -0.038 ----- -0.070 RESID 74 (E): -2.867 0.099 -0.942 -0.056 0.730 0.409 RESID 75 (V): 3.542 1.350 -0.057 1.943 -1.592 -0.175 RESID 76 (Y): 4.246 0.843 0.082 2.875 4.752 1.947 RESID 77 (Y): -1.945 0.930 0.193 0.758 1.730 0.637 RESID 78 (S): 3.775 -0.320 -1.048 -0.507 0.520 -0.514 RESID 79 (E): 0.789 0.031 0.245 0.376 0.919 -0.477 RESID 80 (E): 0.384 -0.202 0.385 1.767 0.784 -0.067 RESID 81 (A): -1.499 -0.160 -0.510 1.390 0.867 -0.171 RESID 82 (K): 1.065 -0.142 0.516 -0.197 0.585 -0.108 RESID 83 (K): -1.128 0.454 -1.931 0.193 3.042 -0.535 RESID 84 (K): 4.460 0.821 0.713 1.471 2.303 0.654 RESID 85 (V): 2.646 0.027 -1.242 1.831 1.982 1.441 RESID 86 (E): -3.158 0.961 1.622 0.829 0.598 -0.126 RESID 87 (V): -2.799 -0.016 0.637 1.029 -0.184 0.092 RESID 88 (L): -1.462 -0.033 -0.365 1.387 2.664 0.319 RESID 89 (D): -6.060 -0.114 -0.295 2.364 2.779 -0.629 RESID 90 (T): 0.274 -0.610 -3.586 0.210 -1.289 -0.256 RESID 91 (D): -6.126 0.478 0.453 -1.218 0.777 -1.895 RESID 92 (Y): -0.148 -0.472 0.018 3.115 0.171 1.403 RESID 93 (K): -2.993 0.396 0.328 2.755 4.280 -0.150 RESID 94 (S): 7.935 0.243 ----- 2.232 3.086 3.893 RESID 95 (Y): 7.754 1.146 0.473 2.450 2.057 1.412 RESID 96 (A): 0.621 -0.135 -0.257 1.706 1.291 0.662 RESID 97 (V): -0.396 -0.280 -0.630 2.048 0.319 0.520 RESID 98 (I): 3.528 0.324 0.011 -0.816 0.135 1.325 RESID 99 (Y): 1.010 0.449 -0.187 0.919 1.960 0.361 RESID 100 (A): 2.897 0.514 -0.298 1.422 3.271 0.770 RESID 101 (T): -2.870 0.602 0.803 0.453 1.725 0.609 RESID 102 (R): -2.476 0.305 0.261 0.614 2.920 0.775 RESID 103 (V): -3.576 0.213 1.349 1.888 -0.858 -0.259 RESID 104 (K): 1.610 -0.128 -0.390 1.616 1.442 0.103 RESID 106 (G): 24.776 ----- ----- 1.332 ----- -0.101 RESID 107 (R): 0.705 -0.027 -0.040 0.537 -0.352 -0.123 RESID 108 (T): 2.103 -0.119 -0.339 2.511 -0.441 0.322 RESID 109 (L): 6.193 0.131 1.130 -0.306 0.511 1.160 RESID 110 (H): -0.756 0.753 1.514 0.877 1.806 0.319 RESID 111 (M): 6.328 -0.300 0.508 1.832 0.946 0.057 RESID 112 (M): 2.266 0.432 0.721 1.260 0.571 0.833 RESID 113 (R): -0.493 0.269 0.062 1.585 4.304 0.956 RESID 114 (L): 2.124 0.165 -0.291 1.093 -0.484 0.424 RESID 115 (Y): 0.333 -0.044 0.491 1.692 1.319 0.165 RESID 116 (S): -1.594 0.611 1.028 0.505 1.997 1.547 RESID 117 (R): 5.267 -0.663 -1.204 1.907 1.542 -0.568 RESID 118 (S): -2.044 0.039 0.798 -0.353 1.036 0.385 RESID 119 (P): ----- 0.625 -0.657 0.872 0.274 ----- RESID 120 (E): 1.752 -0.070 -0.766 0.389 -1.834 0.056 RESID 121 (V): 5.997 -0.030 -1.341 0.686 1.125 -0.322 RESID 122 (S): 1.203 -0.033 ----- 0.748 0.428 0.290 RESID 123 (P): ----- ----- -2.289 0.068 ----- ----- RESID 124 (A): 1.690 -0.080 0.672 1.476 1.109 -0.328 RESID 125 (A): -0.318 0.408 -0.333 0.952 1.060 -0.630 RESID 126 (T): -1.377 0.141 -0.290 2.120 -0.860 0.037 RESID 127 (A): -1.317 0.010 2.423 1.216 0.264 0.249 RESID 128 (I): 0.995 -0.037 0.286 2.232 2.539 -0.391 RESID 129 (F): 0.257 -0.021 -0.851 1.486 2.303 0.596 RESID 130 (R): -2.190 -0.053 1.188 1.677 0.524 1.183 RESID 131 (K): 1.613 0.159 0.245 0.815 1.018 0.071 RESID 132 (L): 1.586 0.034 0.753 1.236 1.105 0.865 RESID 133 (A): 2.151 0.319 1.159 1.584 -0.126 1.270 RESID 134 (G): 2.154 ----- 1.714 1.474 ----- -0.101 RESID 135 (E): 1.500 -0.064 -0.134 1.255 0.913 0.065 RESID 136 (R): -0.002 -0.279 -1.746 0.315 -1.446 -0.166 RESID 137 (N): -6.464 -0.254 -0.735 1.876 0.405 -0.659 RESID 138 (Y): 1.198 0.623 0.684 0.868 -1.673 0.037 RESID 139 (T): 4.337 0.273 0.676 2.280 -1.275 0.058 RESID 140 (D): -5.253 0.184 0.060 1.327 1.339 -0.013 RESID 141 (E): -0.163 0.207 -1.342 0.798 0.965 -0.107 RESID 142 (M): 0.548 0.118 -2.253 0.030 -0.767 0.265 RESID 143 (V): -1.268 -0.144 1.391 1.917 -0.446 -0.242 RESID 144 (A): -1.437 -0.095 -0.439 0.887 0.994 0.502 RESID 145 (M): -0.295 0.382 1.041 -1.263 -3.079 0.035 RESID 146 (L): 3.349 -0.286 -0.289 1.713 0.189 -0.201 RESID 147 (P): ----- -0.124 -0.744 1.284 0.572 ----- RESID 148 (R): 3.739 0.316 -0.240 0.779 2.469 0.111 RESID 149 (Q): -6.507 0.583 -0.512 -1.296 1.093 -0.589 RESID 150 (E): -3.470 -0.195 0.582 1.568 -0.059 0.117 RESID 151 (E): -1.798 -0.247 -0.245 3.012 2.352 -0.600 RESID 152 (C): 2.790 0.608 -0.738 -5.427 6.572 1.326 RESID 153 (T): 5.418 0.320 -0.061 -0.483 1.252 0.396 RESID 154 (V): -4.518 -0.064 0.187 -0.019 0.703 -1.041 RESID 155 (D): -1.296 -0.127 -1.039 1.726 1.240 0.014 RESID 156 (E): -0.498 -0.027 -1.338 0.241 1.807 -0.111 DATA CS_STAT_INFO N RMS: 3.767 ppm Count: 145 Average Difference: -0.004 +/- 3.780 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 147 Average Difference: -0.122 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 143 Average Difference: 0.064 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 151 Average Difference: -1.017 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 144 Average Difference: -1.054 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 145 Average Difference: -0.159 +/- 0.675 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 177.319 -1.519 RESID 4 (P): CA 64.300 64.300 62.327 1.973 RESID 4 (P): CB 33.000 33.000 32.613 0.387 RESID 5 (D): N 119.400 119.400 121.524 -2.124 RESID 5 (D): HA 4.510 4.510 4.269 0.241 RESID 5 (D): C 177.100 177.100 177.898 -0.798 RESID 5 (D): CA 54.800 54.800 55.697 -0.897 RESID 5 (D): CB 42.400 42.400 40.012 2.388 RESID 5 (D): H 8.090 8.090 8.807 -0.717 RESID 6 (R): N 124.800 124.800 119.350 5.450 RESID 6 (R): C 177.300 177.300 177.717 -0.417 RESID 6 (R): CA 59.000 59.000 59.102 -0.102 RESID 6 (R): CB 30.500 30.500 29.833 0.667 RESID 6 (R): H 8.590 8.590 7.898 0.692 RESID 7 (S): N 113.800 113.800 114.096 -0.296 RESID 7 (S): CA 62.400 62.400 61.256 1.144 RESID 7 (S): CB 63.800 63.800 62.855 0.945 RESID 7 (S): H 8.240 8.240 7.818 0.422 RESID 8 (E): N 120.200 120.200 121.057 -0.857 RESID 8 (E): HA 4.330 4.330 4.108 0.222 RESID 8 (E): C 177.100 177.100 177.802 -0.702 RESID 8 (E): CA 58.700 58.700 58.363 0.337 RESID 8 (E): CB 30.900 30.900 29.732 1.168 RESID 8 (E): H 8.030 8.030 7.730 0.300 RESID 9 (I): N 112.800 112.800 119.604 -6.804 RESID 9 (I): HA 4.350 4.350 3.917 0.433 RESID 9 (I): C 175.000 175.000 175.021 -0.021 RESID 9 (I): CA 63.400 63.400 61.927 1.473 RESID 9 (I): CB 40.000 40.000 38.669 1.331 RESID 9 (I): H 7.530 7.530 7.522 0.008 RESID 10 (A): N 120.400 120.400 121.905 -1.505 RESID 10 (A): HA 4.070 4.070 4.570 -0.500 RESID 10 (A): C 177.500 177.500 177.767 -0.267 RESID 10 (A): CA 54.000 54.000 54.298 -0.298 RESID 10 (A): CB 20.400 20.400 18.910 1.490 RESID 10 (A): H 7.410 7.410 8.437 -1.027 RESID 11 (G): N 108.300 108.300 111.550 -3.250 RESID 11 (G): C 173.700 173.700 173.599 0.101 RESID 11 (G): CA 45.300 45.300 45.276 0.024 RESID 11 (G): H 8.780 8.780 8.377 0.403 RESID 12 (K): N 122.300 122.300 121.258 1.042 RESID 12 (K): HA 4.830 4.830 4.964 -0.134 RESID 12 (K): C 175.900 175.900 174.968 0.932 RESID 12 (K): CA 58.300 58.300 56.180 2.120 RESID 12 (K): CB 35.000 35.000 35.305 -0.305 RESID 12 (K): H 8.740 8.740 8.078 0.662 RESID 13 (W): N 126.000 126.000 125.324 0.676 RESID 13 (W): HA 4.630 4.630 4.961 -0.331 RESID 13 (W): C 173.300 173.300 174.735 -1.435 RESID 13 (W): CA 57.700 57.700 56.204 1.496 RESID 13 (W): CB 35.400 35.400 31.237 4.163 RESID 13 (W): H 9.440 9.440 9.763 -0.323 RESID 14 (Y): N 118.300 118.300 123.409 -5.109 RESID 14 (Y): HA 5.050 5.050 4.886 0.164 RESID 14 (Y): C 175.400 175.400 174.671 0.729 RESID 14 (Y): CA 58.800 58.800 57.485 1.315 RESID 14 (Y): CB 41.500 41.500 40.298 1.202 RESID 14 (Y): H 9.370 9.370 8.772 0.598 RESID 15 (V): N 124.200 124.200 125.034 -0.834 RESID 15 (V): HA 4.040 4.040 3.668 0.372 RESID 15 (V): C 175.500 175.500 175.037 0.463 RESID 15 (V): CA 62.700 62.700 61.789 0.911 RESID 15 (V): CB 32.400 32.400 32.693 -0.293 RESID 15 (V): H 9.000 9.000 8.772 0.228 RESID 16 (V): N 114.600 114.600 122.697 -8.097 RESID 16 (V): HA 4.650 4.650 4.428 0.222 RESID 16 (V): C 175.900 175.900 174.009 1.891 RESID 16 (V): CA 62.200 62.200 61.359 0.841 RESID 16 (V): CB 33.600 33.600 34.280 -0.680 RESID 16 (V): H 8.420 8.420 8.392 0.028 RESID 17 (A): N 122.900 122.900 121.246 1.654 RESID 17 (A): HA 5.270 5.270 5.231 0.039 RESID 17 (A): C 174.200 174.200 175.548 -1.348 RESID 17 (A): CA 53.100 53.100 49.545 3.554 RESID 17 (A): CB 24.100 24.100 21.959 2.141 RESID 17 (A): H 7.590 7.590 7.166 0.424 RESID 18 (L): N 118.000 118.000 120.112 -2.112 RESID 18 (L): HA 5.440 5.440 5.360 0.080 RESID 18 (L): C 176.100 176.100 174.250 1.850 RESID 18 (L): CA 54.000 54.000 54.700 -0.700 RESID 18 (L): CB 49.800 49.800 47.226 2.574 RESID 18 (L): H 8.570 8.570 8.018 0.552 RESID 19 (A): N 120.300 120.300 123.929 -3.629 RESID 19 (A): HA 5.430 5.430 5.726 -0.296 RESID 19 (A): C 174.400 174.400 175.647 -1.247 RESID 19 (A): CA 52.700 52.700 50.985 1.715 RESID 19 (A): CB 23.100 23.100 22.474 0.626 RESID 19 (A): H 8.360 8.360 8.662 -0.302 RESID 20 (S): N 114.200 114.200 116.127 -1.927 RESID 20 (S): HA 3.890 3.890 4.851 -0.961 RESID 20 (S): C 170.700 170.700 172.523 -1.823 RESID 20 (S): CA 57.200 57.200 57.471 -0.271 RESID 20 (S): CB 64.200 64.200 64.762 -0.562 RESID 20 (S): H 7.450 7.450 8.443 -0.993 RESID 21 (N): N 117.500 117.500 117.771 -0.271 RESID 21 (N): HA 5.220 5.220 4.932 0.288 RESID 21 (N): C 176.500 176.500 175.497 1.003 RESID 21 (N): CA 52.500 52.500 52.688 -0.188 RESID 21 (N): CB 40.300 40.300 40.365 -0.065 RESID 21 (N): H 7.980 7.980 8.448 -0.468 RESID 22 (T): N 112.100 112.100 118.061 -5.961 RESID 22 (T): HA 4.420 4.420 4.477 -0.057 RESID 22 (T): C 174.800 174.800 175.290 -0.490 RESID 22 (T): CA 63.200 63.200 62.828 0.372 RESID 22 (T): CB 71.800 71.800 68.406 3.394 RESID 22 (T): H 8.140 8.140 8.015 0.125 RESID 23 (E): N 122.700 122.700 126.633 -3.933 RESID 23 (E): HA 4.750 4.750 3.852 0.898 RESID 23 (E): C 178.800 178.800 178.459 0.341 RESID 23 (E): CA 61.300 61.300 59.972 1.328 RESID 23 (E): CB 30.300 30.300 29.351 0.949 RESID 23 (E): H 8.980 8.980 8.789 0.191 RESID 24 (F): N 118.200 118.200 120.219 -2.019 RESID 24 (F): HA 3.980 3.980 4.157 -0.177 RESID 24 (F): C 175.900 175.900 176.605 -0.705 RESID 24 (F): CA 62.900 62.900 60.897 2.003 RESID 24 (F): CB 40.700 40.700 38.641 2.059 RESID 24 (F): H 8.610 8.610 8.084 0.526 RESID 25 (F): N 119.000 119.000 118.752 0.248 RESID 25 (F): HA 3.840 3.840 3.783 0.057 RESID 25 (F): C 176.500 176.500 177.538 -1.038 RESID 25 (F): CA 62.800 62.800 61.899 0.901 RESID 25 (F): CB 40.400 40.400 38.851 1.549 RESID 25 (F): H 7.730 7.730 8.356 -0.626 RESID 26 (L): N 115.900 115.900 116.810 -0.910 RESID 26 (L): HA 3.730 3.730 4.001 -0.271 RESID 26 (L): C 179.200 179.200 178.915 0.285 RESID 26 (L): CA 58.700 58.700 57.926 0.774 RESID 26 (L): CB 42.000 42.000 40.992 1.008 RESID 26 (L): H 8.380 8.380 7.707 0.673 RESID 27 (R): N 116.900 116.900 120.003 -3.103 RESID 27 (R): HA 4.110 4.110 4.020 0.090 RESID 27 (R): C 178.400 178.400 177.995 0.405 RESID 27 (R): CA 59.200 59.200 58.817 0.383 RESID 27 (R): CB 32.100 32.100 30.360 1.740 RESID 27 (R): H 7.720 7.720 7.943 -0.223 RESID 28 (E): N 116.000 116.000 117.839 -1.839 RESID 28 (E): HA 4.360 4.360 4.109 0.251 RESID 28 (E): C 178.200 178.200 178.940 -0.740 RESID 28 (E): CA 56.700 56.700 58.603 -1.903 RESID 28 (E): CB 30.900 30.900 29.853 1.047 RESID 28 (E): H 7.660 7.660 7.889 -0.229 RESID 29 (K): N 120.700 120.700 119.098 1.602 RESID 29 (K): HA 4.140 4.140 4.119 0.021 RESID 29 (K): C 177.900 177.900 178.902 -1.002 RESID 29 (K): CA 59.900 59.900 58.653 1.247 RESID 29 (K): CB 31.400 31.400 31.938 -0.538 RESID 29 (K): H 7.910 7.910 8.491 -0.581 RESID 30 (D): N 118.800 118.800 117.868 0.932 RESID 30 (D): HA 4.390 4.390 4.406 -0.016 RESID 30 (D): C 177.000 177.000 176.846 0.154 RESID 30 (D): CA 57.200 57.200 56.337 0.864 RESID 30 (D): CB 40.600 40.600 40.442 0.158 RESID 30 (D): H 8.390 8.390 7.818 0.572 RESID 31 (K): N 118.000 118.000 117.172 0.828 RESID 31 (K): HA 4.390 4.390 4.317 0.073 RESID 31 (K): C 177.200 177.200 176.306 0.894 RESID 31 (K): CA 57.000 57.000 56.571 0.430 RESID 31 (K): CB 34.200 34.200 33.358 0.842 RESID 31 (K): H 8.110 8.110 7.792 0.318 RESID 32 (M): N 120.300 120.300 118.213 2.087 RESID 32 (M): HA 4.520 4.520 4.339 0.181 RESID 32 (M): C 176.200 176.200 175.560 0.640 RESID 32 (M): CA 58.000 58.000 56.559 1.440 RESID 32 (M): CB 33.500 33.500 34.017 -0.516 RESID 32 (M): H 7.240 7.240 7.535 -0.295 RESID 33 (K): N 120.200 120.200 116.164 4.036 RESID 33 (K): HA 4.700 4.700 4.557 0.143 RESID 33 (K): C 173.000 173.000 175.161 -2.161 RESID 33 (K): CA 56.100 56.100 54.970 1.130 RESID 33 (K): CB 39.100 39.100 34.788 4.312 RESID 33 (K): H 8.560 8.560 8.211 0.349 RESID 34 (M): N 118.300 118.300 120.674 -2.374 RESID 34 (M): HA 4.080 4.080 4.208 -0.128 RESID 34 (M): C 173.800 173.800 175.304 -1.504 RESID 34 (M): CA 59.500 59.500 56.291 3.209 RESID 34 (M): CB 35.700 35.700 33.263 2.437 RESID 34 (M): H 8.370 8.370 7.889 0.481 RESID 35 (A): N 126.000 126.000 128.017 -2.017 RESID 35 (A): HA 5.260 5.260 5.052 0.208 RESID 35 (A): C 176.100 176.100 175.740 0.360 RESID 35 (A): CA 50.600 50.600 49.918 0.682 RESID 35 (A): CB 23.800 23.800 22.280 1.520 RESID 35 (A): H 7.360 7.360 8.779 -1.419 RESID 36 (M): N 117.100 117.100 114.887 2.213 RESID 36 (M): HA 5.280 5.280 5.461 -0.181 RESID 36 (M): C 172.600 172.600 174.564 -1.964 RESID 36 (M): CA 56.100 56.100 52.482 3.618 RESID 36 (M): CB 39.600 39.600 36.424 3.176 RESID 36 (M): H 8.920 8.920 8.830 0.090 RESID 37 (A): N 121.700 121.700 120.662 1.038 RESID 37 (A): HA 5.430 5.430 4.863 0.567 RESID 37 (A): C 175.400 175.400 175.145 0.255 RESID 37 (A): CA 51.200 51.200 51.696 -0.496 RESID 37 (A): CB 24.400 24.400 22.678 1.722 RESID 37 (A): H 8.980 8.980 9.212 -0.232 RESID 38 (R): N 120.400 120.400 119.619 0.781 RESID 38 (R): HA 5.150 5.150 4.845 0.305 RESID 38 (R): C 174.900 174.900 173.872 1.028 RESID 38 (R): CA 55.200 55.200 55.077 0.123 RESID 38 (R): CB 34.600 34.600 34.065 0.535 RESID 38 (R): H 9.180 9.180 7.928 1.252 RESID 39 (I): N 126.000 126.000 124.331 1.669 RESID 39 (I): HA 4.920 4.920 4.939 -0.019 RESID 39 (I): C 175.100 175.100 174.218 0.882 RESID 39 (I): CA 60.200 60.200 58.609 1.591 RESID 39 (I): CB 41.400 41.400 40.889 0.511 RESID 39 (I): H 8.930 8.930 8.496 0.434 RESID 40 (S): N 121.700 121.700 121.562 0.138 RESID 40 (S): HA 4.630 4.630 4.373 0.257 RESID 40 (S): CA 57.900 57.900 56.546 1.354 RESID 40 (S): CB 66.300 66.300 66.025 0.275 RESID 40 (S): H 8.780 8.780 8.376 0.404 RESID 41 (F): N 122.300 122.300 122.489 -0.189 RESID 41 (F): HA 4.650 4.650 4.639 0.011 RESID 41 (F): C 175.900 175.900 176.156 -0.256 RESID 41 (F): CA 60.100 60.100 57.580 2.520 RESID 41 (F): CB 40.700 40.700 37.416 3.284 RESID 41 (F): H 9.080 9.080 8.366 0.714 RESID 42 (L): N 125.100 125.100 124.527 0.573 RESID 42 (L): HA 4.630 4.630 4.141 0.489 RESID 42 (L): C 176.400 176.400 177.767 -1.367 RESID 42 (L): CA 55.500 55.500 56.265 -0.765 RESID 42 (L): CB 43.800 43.800 42.382 1.418 RESID 42 (L): H 8.540 8.540 8.110 0.430 RESID 43 (G): N 108.700 108.700 102.571 6.129 RESID 43 (G): C 173.700 173.700 174.228 -0.528 RESID 43 (G): CA 45.900 45.900 44.915 0.985 RESID 43 (G): H 8.310 8.310 7.942 0.368 RESID 44 (E): N 120.300 120.300 120.714 -0.414 RESID 44 (E): HA 4.110 4.110 4.071 0.039 RESID 44 (E): C 177.200 177.200 176.790 0.410 RESID 44 (E): CA 59.600 59.600 58.966 0.634 RESID 44 (E): CB 30.800 30.800 29.629 1.171 RESID 44 (E): H 8.900 8.900 8.807 0.093 RESID 45 (D): N 115.200 115.200 112.954 2.246 RESID 45 (D): HA 4.870 4.870 4.716 0.154 RESID 45 (D): C 174.500 174.500 174.948 -0.448 RESID 45 (D): CA 54.800 54.800 52.930 1.870 RESID 45 (D): CB 42.700 42.700 40.364 2.336 RESID 45 (D): H 8.500 8.500 8.155 0.345 RESID 46 (E): N 117.800 117.800 118.643 -0.843 RESID 46 (E): HA 5.570 5.570 5.032 0.538 RESID 46 (E): C 174.800 174.800 174.415 0.385 RESID 46 (E): CA 56.300 56.300 55.766 0.534 RESID 46 (E): CB 35.000 35.000 33.828 1.171 RESID 46 (E): H 7.450 7.450 8.197 -0.747 RESID 47 (L): N 124.200 124.200 122.540 1.660 RESID 47 (L): HA 4.880 4.880 5.318 -0.438 RESID 47 (L): C 173.900 173.900 174.871 -0.971 RESID 47 (L): CA 55.300 55.300 53.026 2.275 RESID 47 (L): CB 46.100 46.100 46.313 -0.213 RESID 47 (L): H 9.160 9.160 8.883 0.277 RESID 48 (K): N 123.800 123.800 122.569 1.231 RESID 48 (K): HA 4.950 4.950 4.776 0.174 RESID 48 (K): C 174.300 174.300 174.700 -0.400 RESID 48 (K): CA 56.000 56.000 55.405 0.595 RESID 48 (K): CB 35.800 35.800 34.716 1.084 RESID 48 (K): H 9.020 9.020 8.633 0.387 RESID 49 (V): N 126.600 126.600 126.714 -0.114 RESID 49 (V): HA 4.610 4.610 4.873 -0.263 RESID 49 (V): C 173.800 173.800 174.167 -0.367 RESID 49 (V): CA 61.300 61.300 60.013 1.287 RESID 49 (V): CB 35.300 35.300 35.575 -0.275 RESID 49 (V): H 8.920 8.920 9.180 -0.260 RESID 50 (S): N 120.900 120.900 119.474 1.426 RESID 50 (S): HA 4.860 4.860 4.892 -0.032 RESID 50 (S): CA 57.300 57.300 56.012 1.288 RESID 50 (S): CB 65.100 65.100 64.997 0.103 RESID 50 (S): H 8.360 8.360 8.430 -0.070 RESID 51 (Y): N 122.000 122.000 123.222 -1.222 RESID 51 (Y): HA 4.850 4.850 4.827 0.023 RESID 51 (Y): C 176.800 176.800 173.384 3.416 RESID 51 (Y): CA 58.200 58.200 56.013 2.187 RESID 51 (Y): CB 42.600 42.600 40.779 1.821 RESID 51 (Y): H 8.990 8.990 8.392 0.598 RESID 52 (A): N 124.000 124.000 125.252 -1.252 RESID 52 (A): HA 4.870 4.870 4.635 0.235 RESID 52 (A): C 174.800 174.800 175.054 -0.254 RESID 52 (A): CA 53.000 53.000 50.563 2.437 RESID 52 (A): CB 21.800 21.800 21.446 0.354 RESID 52 (A): H 8.640 8.640 9.211 -0.571 RESID 53 (V): N 124.300 124.300 124.623 -0.323 RESID 53 (V): HA 4.770 4.770 4.544 0.226 RESID 53 (V): C 174.200 174.200 173.872 0.328 RESID 53 (V): CA 59.300 59.300 58.267 1.033 RESID 53 (V): CB 36.500 36.500 34.636 1.864 RESID 53 (V): H 9.120 9.120 7.827 1.293 RESID 54 (P): HA 4.700 4.700 4.569 0.131 RESID 54 (P): CA 64.700 64.700 62.365 2.335 RESID 54 (P): CB 32.900 32.900 31.848 1.052 RESID 55 (K): N 121.100 121.100 124.358 -3.258 RESID 55 (K): HA 4.930 4.930 4.706 0.224 RESID 55 (K): CA 54.600 54.600 53.111 1.489 RESID 55 (K): CB 33.400 33.400 33.494 -0.094 RESID 55 (K): H 8.040 8.040 8.247 -0.207 RESID 56 (P): HA 4.280 4.280 4.255 0.025 RESID 56 (P): C 177.200 177.200 176.631 0.569 RESID 56 (P): CA 66.400 66.400 64.779 1.621 RESID 56 (P): CB 32.300 32.300 31.751 0.549 RESID 57 (N): N 114.200 114.200 114.783 -0.583 RESID 57 (N): HA 4.720 4.720 4.764 -0.044 RESID 57 (N): C 174.900 174.900 174.863 0.037 RESID 57 (N): CA 54.000 54.000 52.828 1.172 RESID 57 (N): CB 39.300 39.300 38.932 0.368 RESID 57 (N): H 8.370 8.370 8.058 0.312 RESID 58 (G): N 106.500 106.500 108.612 -2.112 RESID 58 (G): C 172.000 172.000 173.935 -1.935 RESID 58 (G): CA 47.000 47.000 44.370 2.630 RESID 58 (G): H 7.810 7.810 8.164 -0.354 RESID 60 (R): N 132.300 132.300 122.572 9.728 RESID 60 (R): HA 4.580 4.580 4.701 -0.121 RESID 60 (R): C 174.000 174.000 174.157 -0.157 RESID 60 (R): CA 56.500 56.500 55.190 1.310 RESID 60 (R): CB 32.400 32.400 32.362 0.038 RESID 60 (R): H 9.120 9.120 8.317 0.803 RESID 61 (K): N 126.200 126.200 126.784 -0.584 RESID 61 (K): HA 5.520 5.520 4.944 0.576 RESID 61 (K): C 175.900 175.900 175.045 0.855 RESID 61 (K): CA 56.100 56.100 55.047 1.053 RESID 61 (K): CB 36.100 36.100 35.157 0.943 RESID 61 (K): H 8.500 8.500 8.488 0.012 RESID 62 (W): N 121.900 121.900 125.411 -3.511 RESID 62 (W): HA 4.860 4.860 5.011 -0.151 RESID 62 (W): C 171.900 171.900 174.011 -2.111 RESID 62 (W): CA 57.700 57.700 56.022 1.678 RESID 62 (W): CB 31.300 31.300 30.980 0.320 RESID 62 (W): H 8.070 8.070 7.959 0.111 RESID 63 (E): N 117.100 117.100 121.133 -4.033 RESID 63 (E): HA 5.610 5.610 5.006 0.604 RESID 63 (E): C 175.500 175.500 175.610 -0.110 RESID 63 (E): CA 55.200 55.200 55.337 -0.137 RESID 63 (E): CB 35.100 35.100 33.492 1.608 RESID 63 (E): H 8.450 8.450 8.550 -0.100 RESID 64 (T): N 117.400 117.400 121.220 -3.820 RESID 64 (T): HA 4.600 4.600 4.872 -0.272 RESID 64 (T): C 171.800 171.800 173.286 -1.486 RESID 64 (T): CA 63.000 63.000 61.770 1.230 RESID 64 (T): CB 72.700 72.700 72.896 -0.196 RESID 64 (T): H 8.980 8.980 9.452 -0.472 RESID 65 (T): N 119.100 119.100 120.980 -1.880 RESID 65 (T): HA 5.260 5.260 5.071 0.189 RESID 65 (T): C 173.700 173.700 173.088 0.612 RESID 65 (T): CA 62.300 62.300 62.426 -0.126 RESID 65 (T): CB 71.100 71.100 70.471 0.629 RESID 65 (T): H 8.380 8.380 8.886 -0.506 RESID 66 (F): N 123.400 123.400 125.523 -2.123 RESID 66 (F): HA 4.830 4.830 4.948 -0.118 RESID 66 (F): C 174.200 174.200 172.780 1.420 RESID 66 (F): CA 58.100 58.100 55.813 2.287 RESID 66 (F): CB 45.600 45.600 41.567 4.033 RESID 66 (F): H 9.590 9.590 9.313 0.277 RESID 67 (K): N 119.700 119.700 126.125 -6.425 RESID 67 (K): HA 5.520 5.520 4.655 0.865 RESID 67 (K): C 176.500 176.500 175.748 0.752 RESID 67 (K): CA 55.500 55.500 53.737 1.763 RESID 67 (K): CB 37.300 37.300 36.501 0.799 RESID 67 (K): H 8.880 8.880 8.933 -0.053 RESID 68 (K): N 129.100 129.100 124.365 4.735 RESID 68 (K): HA 4.880 4.880 4.598 0.282 RESID 68 (K): C 177.400 177.400 176.444 0.956 RESID 68 (K): CA 58.700 58.700 57.462 1.238 RESID 68 (K): CB 35.300 35.300 32.632 2.668 RESID 68 (K): H 8.850 8.850 8.089 0.761 RESID 69 (T): N 118.500 118.500 119.461 -0.961 RESID 69 (T): HA 4.710 4.710 4.532 0.178 RESID 69 (T): C 174.600 174.600 175.126 -0.526 RESID 69 (T): CA 61.900 61.900 60.150 1.750 RESID 69 (T): CB 70.800 70.800 69.884 0.916 RESID 69 (T): H 8.720 8.720 8.684 0.036 RESID 70 (S): N 111.800 111.800 118.357 -6.557 RESID 70 (S): HA 4.420 4.420 4.569 -0.149 RESID 70 (S): C 174.500 174.500 174.354 0.146 RESID 70 (S): CA 59.300 59.300 58.417 0.883 RESID 70 (S): CB 64.400 64.400 62.273 2.127 RESID 70 (S): H 8.350 8.350 8.727 -0.377 RESID 71 (D): N 121.100 121.100 123.473 -2.373 RESID 71 (D): HA 4.380 4.380 4.604 -0.224 RESID 71 (D): C 175.600 175.600 176.163 -0.563 RESID 71 (D): CA 56.100 56.100 56.520 -0.420 RESID 71 (D): CB 43.000 43.000 42.029 0.971 RESID 71 (D): H 7.960 7.960 8.378 -0.418 RESID 72 (D): N 121.000 121.000 118.165 2.835 RESID 72 (D): HA 4.450 4.450 4.758 -0.308 RESID 72 (D): C 175.900 175.900 175.867 0.033 RESID 72 (D): CA 56.100 56.100 54.021 2.079 RESID 72 (D): CB 42.100 42.100 40.980 1.120 RESID 72 (D): H 8.500 8.500 8.133 0.367 RESID 73 (G): N 109.100 109.100 115.158 -6.058 RESID 73 (G): C 172.800 172.800 174.819 -2.019 RESID 73 (G): CA 45.500 45.500 46.057 -0.557 RESID 73 (G): H 8.200 8.200 8.639 -0.439 RESID 74 (E): N 123.300 123.300 126.167 -2.867 RESID 74 (E): HA 4.770 4.770 4.661 0.109 RESID 74 (E): C 173.600 173.600 174.523 -0.923 RESID 74 (E): CA 55.400 55.400 55.434 -0.033 RESID 74 (E): CB 30.600 30.600 29.870 0.730 RESID 74 (E): H 8.780 8.780 8.368 0.412 RESID 75 (V): N 123.500 123.500 119.948 3.552 RESID 75 (V): HA 5.040 5.040 3.680 1.360 RESID 75 (V): C 174.100 174.100 174.136 -0.036 RESID 75 (V): CA 62.500 62.500 60.538 1.962 RESID 75 (V): CB 34.000 34.000 35.605 -1.605 RESID 75 (V): H 7.870 7.870 8.028 -0.158 RESID 76 (Y): N 125.000 125.000 120.701 4.299 RESID 76 (Y): HA 5.240 5.240 4.405 0.835 RESID 76 (Y): C 174.300 174.300 174.197 0.103 RESID 76 (Y): CA 57.800 57.800 54.984 2.816 RESID 76 (Y): CB 43.700 43.700 38.982 4.718 RESID 76 (Y): H 9.360 9.360 7.423 1.937 RESID 77 (Y): N 120.500 120.500 122.777 -2.277 RESID 77 (Y): HA 5.880 5.880 4.985 0.895 RESID 77 (Y): C 174.600 174.600 174.674 -0.074 RESID 77 (Y): CA 58.000 58.000 56.944 1.056 RESID 77 (Y): CB 44.600 44.600 42.900 1.700 RESID 77 (Y): H 9.480 9.480 8.763 0.717 RESID 78 (S): N 125.100 125.100 122.249 2.851 RESID 78 (S): HA 4.830 4.830 5.106 -0.276 RESID 78 (S): C 174.300 174.300 175.240 -0.940 RESID 78 (S): CA 55.600 55.600 57.104 -1.504 RESID 78 (S): CB 64.400 64.400 63.658 0.742 RESID 78 (S): H 8.570 8.570 9.199 -0.629 RESID 79 (E): N 130.000 130.000 127.335 2.665 RESID 79 (E): HA 3.980 3.980 3.959 0.021 RESID 79 (E): C 178.600 178.600 178.498 0.102 RESID 79 (E): CA 60.100 60.100 59.526 0.574 RESID 79 (E): CB 30.500 30.500 29.560 0.940 RESID 79 (E): H 8.670 8.670 9.101 -0.431 RESID 80 (E): N 118.900 118.900 119.225 -0.325 RESID 80 (E): HA 4.000 4.000 4.157 -0.157 RESID 80 (E): C 177.700 177.700 177.192 0.508 RESID 80 (E): CA 60.000 60.000 58.546 1.454 RESID 80 (E): CB 30.500 30.500 29.568 0.932 RESID 80 (E): H 8.560 8.560 8.855 -0.295 RESID 81 (A): N 117.600 117.600 118.733 -1.133 RESID 81 (A): HA 4.390 4.390 4.464 -0.074 RESID 81 (A): C 176.000 176.000 176.323 -0.323 RESID 81 (A): CA 52.400 52.400 51.110 1.290 RESID 81 (A): CB 20.600 20.600 19.475 1.125 RESID 81 (A): H 7.410 7.410 7.564 -0.154 RESID 82 (K): N 118.300 118.300 117.193 1.107 RESID 82 (K): HA 3.870 3.870 4.034 -0.164 RESID 82 (K): C 175.100 175.100 174.678 0.422 RESID 82 (K): CA 57.200 57.200 57.426 -0.226 RESID 82 (K): CB 30.300 30.300 29.880 0.420 RESID 82 (K): H 7.830 7.830 7.834 -0.004 RESID 83 (K): N 118.400 118.400 119.381 -0.981 RESID 83 (K): HA 5.440 5.440 4.995 0.445 RESID 83 (K): C 172.400 172.400 174.284 -1.884 RESID 83 (K): CA 55.500 55.500 55.393 0.107 RESID 83 (K): CB 40.100 40.100 37.138 2.962 RESID 83 (K): H 7.150 7.150 7.705 -0.555 RESID 84 (K): N 130.000 130.000 125.057 4.943 RESID 84 (K): HA 5.680 5.680 4.849 0.831 RESID 84 (K): C 174.900 174.900 174.123 0.777 RESID 84 (K): CA 55.700 55.700 54.218 1.482 RESID 84 (K): CB 38.000 38.000 35.838 2.162 RESID 84 (K): H 9.540 9.540 8.841 0.699 RESID 85 (V): N 121.100 121.100 118.136 2.964 RESID 85 (V): HA 4.980 4.980 4.937 0.043 RESID 85 (V): C 173.000 173.000 174.218 -1.218 RESID 85 (V): CA 61.400 61.400 59.537 1.863 RESID 85 (V): CB 36.700 36.700 34.752 1.948 RESID 85 (V): H 9.510 9.510 8.066 1.444 RESID 86 (E): N 123.700 123.700 126.893 -3.193 RESID 86 (E): HA 5.320 5.320 4.379 0.941 RESID 86 (E): C 175.800 175.800 174.183 1.617 RESID 86 (E): CA 54.700 54.700 53.890 0.810 RESID 86 (E): CB 34.200 34.200 33.605 0.595 RESID 86 (E): H 8.830 8.830 8.871 -0.041 RESID 87 (V): N 125.400 125.400 128.231 -2.831 RESID 87 (V): HA 4.170 4.170 4.181 -0.011 RESID 87 (V): C 176.000 176.000 175.354 0.646 RESID 87 (V): CA 63.500 63.500 62.460 1.040 RESID 87 (V): CB 32.000 32.000 32.186 -0.186 RESID 87 (V): H 8.760 8.760 8.683 0.077 RESID 88 (L): N 128.000 128.000 129.460 -1.460 RESID 88 (L): HA 4.390 4.390 4.420 -0.030 RESID 88 (L): C 177.200 177.200 177.573 -0.373 RESID 88 (L): CA 57.000 57.000 55.585 1.415 RESID 88 (L): CB 44.200 44.200 41.557 2.643 RESID 88 (L): H 8.990 8.990 8.667 0.323 RESID 89 (D): N 113.900 113.900 119.853 -5.953 RESID 89 (D): HA 4.780 4.780 4.891 -0.111 RESID 89 (D): C 173.900 173.900 174.161 -0.261 RESID 89 (D): CA 55.900 55.900 53.563 2.337 RESID 89 (D): CB 46.600 46.600 43.888 2.712 RESID 89 (D): H 7.140 7.140 7.765 -0.625 RESID 90 (T): N 119.500 119.500 118.667 0.833 RESID 90 (T): HA 3.800 3.800 4.433 -0.633 RESID 90 (T): C 169.800 169.800 173.344 -3.544 RESID 90 (T): CA 61.500 61.500 61.348 0.152 RESID 90 (T): CB 69.200 69.200 70.508 -1.308 RESID 90 (T): H 8.070 8.070 8.276 -0.206 RESID 91 (D): N 122.400 122.400 128.901 -6.501 RESID 91 (D): HA 4.850 4.850 4.413 0.437 RESID 91 (D): C 176.800 176.800 176.860 -0.060 RESID 91 (D): CA 53.900 53.900 54.853 -0.953 RESID 91 (D): CB 41.900 41.900 40.959 0.941 RESID 91 (D): H 6.790 6.790 8.866 -2.076 RESID 92 (Y): N 115.100 115.100 113.669 1.431 RESID 92 (Y): HA 3.510 3.510 3.908 -0.398 RESID 92 (Y): C 173.900 173.900 174.686 -0.786 RESID 92 (Y): CA 62.300 62.300 59.628 2.672 RESID 92 (Y): CB 36.600 36.600 36.454 0.146 RESID 92 (Y): H 9.420 9.420 8.208 1.212 RESID 93 (K): N 112.300 112.300 115.636 -3.336 RESID 93 (K): HA 4.670 4.670 4.371 0.299 RESID 93 (K): C 175.600 175.600 175.551 0.049 RESID 93 (K): CA 59.500 59.500 56.954 2.546 RESID 93 (K): CB 37.800 37.800 33.285 4.515 RESID 93 (K): H 8.080 8.080 8.235 -0.155 RESID 94 (S): N 120.300 120.300 112.143 8.157 RESID 94 (S): HA 4.820 4.820 4.516 0.304 RESID 94 (S): CA 61.200 61.200 59.362 1.838 RESID 94 (S): CB 68.800 68.800 64.203 4.597 RESID 94 (S): H 11.420 11.420 7.678 3.742 RESID 95 (Y): N 122.700 122.700 115.094 7.606 RESID 95 (Y): HA 6.150 6.150 5.327 0.823 RESID 95 (Y): C 173.500 173.500 173.076 0.424 RESID 95 (Y): CA 58.600 58.600 55.950 2.650 RESID 95 (Y): CB 42.600 42.600 41.019 1.581 RESID 95 (Y): H 8.490 8.490 7.148 1.342 RESID 96 (A): N 120.900 120.900 120.391 0.509 RESID 96 (A): HA 4.550 4.550 4.682 -0.132 RESID 96 (A): C 174.700 174.700 174.992 -0.292 RESID 96 (A): CA 53.500 53.500 51.749 1.751 RESID 96 (A): CB 23.700 23.700 22.407 1.293 RESID 96 (A): H 9.010 9.010 8.347 0.663 RESID 97 (V): N 121.700 121.700 122.153 -0.453 RESID 97 (V): HA 5.020 5.020 5.331 -0.311 RESID 97 (V): C 174.300 174.300 174.956 -0.656 RESID 97 (V): CA 63.200 63.200 61.124 2.076 RESID 97 (V): CB 33.600 33.600 33.242 0.358 RESID 97 (V): H 9.310 9.310 8.771 0.539 RESID 98 (I): N 129.600 129.600 126.019 3.581 RESID 98 (I): HA 5.050 5.050 4.712 0.338 RESID 98 (I): C 174.000 174.000 174.023 -0.023 RESID 98 (I): CA 59.200 59.200 60.012 -0.812 RESID 98 (I): CB 42.700 42.700 42.574 0.126 RESID 98 (I): H 9.550 9.550 8.201 1.349 RESID 99 (Y): N 128.100 128.100 126.950 1.150 RESID 99 (Y): HA 5.260 5.260 4.774 0.486 RESID 99 (Y): C 173.700 173.700 173.990 -0.290 RESID 99 (Y): CA 57.700 57.700 56.987 0.713 RESID 99 (Y): CB 42.200 42.200 39.939 2.261 RESID 99 (Y): H 9.550 9.550 9.123 0.427 RESID 100 (A): N 134.400 134.400 131.199 3.201 RESID 100 (A): HA 5.720 5.720 5.308 0.412 RESID 100 (A): C 175.500 175.500 175.644 -0.144 RESID 100 (A): CA 51.400 51.400 49.952 1.448 RESID 100 (A): CB 24.900 24.900 21.693 3.207 RESID 100 (A): H 9.610 9.610 8.836 0.774 RESID 101 (T): N 116.200 116.200 113.776 2.424 RESID 101 (T): HA 5.450 5.450 4.733 0.717 RESID 101 (T): C 173.600 173.600 172.733 0.867 RESID 101 (T): CA 62.000 62.000 61.004 0.996 RESID 101 (T): CB 73.100 73.100 71.734 1.366 RESID 101 (T): H 9.430 9.430 8.840 0.590 RESID 102 (R): N 125.700 125.700 126.772 -1.072 RESID 102 (R): HA 5.210 5.210 4.955 0.255 RESID 102 (R): C 173.900 173.900 173.842 0.058 RESID 102 (R): CA 55.500 55.500 54.868 0.632 RESID 102 (R): CB 36.100 36.100 33.682 2.418 RESID 102 (R): H 8.970 8.970 8.041 0.929 RESID 103 (V): N 122.100 122.100 125.905 -3.805 RESID 103 (V): HA 4.770 4.770 4.612 0.158 RESID 103 (V): C 175.700 175.700 174.648 1.052 RESID 103 (V): CA 62.400 62.400 60.528 1.873 RESID 103 (V): CB 33.400 33.400 34.348 -0.948 RESID 103 (V): H 7.870 7.870 8.152 -0.282 RESID 104 (K): N 130.100 130.100 128.556 1.544 RESID 104 (K): HA 4.460 4.460 4.593 -0.133 RESID 104 (K): C 175.400 175.400 175.470 -0.070 RESID 104 (K): CA 56.000 56.000 54.244 1.756 RESID 104 (K): CB 36.400 36.400 34.463 1.937 RESID 104 (K): H 8.980 8.980 8.785 0.195 RESID 106 (G): N 136.200 136.200 113.211 22.989 RESID 106 (G): CA 46.400 46.400 44.927 1.473 RESID 106 (G): H 8.330 8.330 8.748 -0.418 RESID 107 (R): N 121.300 121.300 121.187 0.113 RESID 107 (R): HA 4.670 4.670 4.749 -0.079 RESID 107 (R): C 174.500 174.500 174.199 0.301 RESID 107 (R): CA 55.400 55.400 55.227 0.173 RESID 107 (R): CB 33.200 33.200 33.037 0.163 RESID 107 (R): H 7.880 7.880 7.963 -0.083 RESID 108 (T): N 118.800 118.800 118.940 -0.140 RESID 108 (T): HA 4.490 4.490 4.564 -0.074 RESID 108 (T): C 173.400 173.400 173.602 -0.202 RESID 108 (T): CA 64.100 64.100 61.613 2.487 RESID 108 (T): CB 69.800 69.800 70.394 -0.594 RESID 108 (T): H 8.650 8.650 8.354 0.296 RESID 109 (L): N 128.900 128.900 122.775 6.125 RESID 109 (L): HA 4.730 4.730 4.823 -0.093 RESID 109 (L): C 175.700 175.700 174.941 0.759 RESID 109 (L): CA 54.300 54.300 54.546 -0.246 RESID 109 (L): CB 46.500 46.500 46.166 0.334 RESID 109 (L): H 9.220 9.220 8.023 1.197 RESID 110 (H): N 116.200 116.200 117.701 -1.501 RESID 110 (H): HA 6.040 6.040 5.146 0.894 RESID 110 (H): C 175.300 175.300 173.424 1.876 RESID 110 (H): CA 55.300 55.300 54.334 0.966 RESID 110 (H): CB 34.500 34.500 32.392 2.108 RESID 110 (H): H 8.490 8.490 8.284 0.206 RESID 111 (M): N 123.400 123.400 117.461 5.939 RESID 111 (M): HA 4.550 4.550 4.772 -0.222 RESID 111 (M): C 174.000 174.000 173.346 0.654 RESID 111 (M): CA 56.600 56.600 54.640 1.960 RESID 111 (M): CB 37.800 37.800 36.782 1.018 RESID 111 (M): H 9.090 9.090 9.009 0.081 RESID 112 (M): N 122.900 122.900 120.325 2.575 RESID 112 (M): HA 5.670 5.670 5.277 0.393 RESID 112 (M): C 175.400 175.400 174.659 0.741 RESID 112 (M): CA 55.100 55.100 53.921 1.179 RESID 112 (M): CB 37.200 37.200 36.837 0.363 RESID 112 (M): H 9.120 9.120 8.370 0.750 RESID 113 (R): N 119.500 119.500 120.291 -0.791 RESID 113 (R): HA 5.050 5.050 4.814 0.236 RESID 113 (R): C 173.800 173.800 173.798 0.002 RESID 113 (R): CA 56.000 56.000 54.815 1.185 RESID 113 (R): CB 38.600 38.600 34.938 3.663 RESID 113 (R): H 9.390 9.390 8.400 0.990 RESID 114 (L): N 124.400 124.400 122.066 2.334 RESID 114 (L): HA 5.030 5.030 5.014 0.016 RESID 114 (L): C 174.200 174.200 174.570 -0.370 RESID 114 (L): CA 54.100 54.100 53.062 1.038 RESID 114 (L): CB 43.900 43.900 44.613 -0.713 RESID 114 (L): H 8.020 8.020 7.654 0.366 RESID 115 (Y): N 126.000 126.000 125.270 0.730 RESID 115 (Y): HA 5.800 5.800 5.810 -0.010 RESID 115 (Y): C 176.500 176.500 175.977 0.523 RESID 115 (Y): CA 58.000 58.000 56.205 1.795 RESID 115 (Y): CB 42.900 42.900 41.576 1.324 RESID 115 (Y): H 9.540 9.540 9.327 0.213 RESID 116 (S): N 113.200 113.200 114.514 -1.314 RESID 116 (S): HA 5.840 5.840 5.268 0.572 RESID 116 (S): C 175.400 175.400 174.517 0.883 RESID 116 (S): CA 56.600 56.600 55.986 0.614 RESID 116 (S): CB 67.700 67.700 65.610 2.090 RESID 116 (S): H 9.930 9.930 8.406 1.524 RESID 117 (R): N 130.500 130.500 126.486 4.014 RESID 117 (R): HA 3.680 3.680 4.235 -0.555 RESID 117 (R): C 175.400 175.400 176.403 -1.003 RESID 117 (R): CA 58.300 58.300 56.288 2.012 RESID 117 (R): CB 32.500 32.500 30.799 1.701 RESID 117 (R): H 8.350 8.350 8.975 -0.625 RESID 118 (S): N 111.300 111.300 112.731 -1.431 RESID 118 (S): HA 4.990 4.990 4.740 0.250 RESID 118 (S): C 173.400 173.400 172.377 1.023 RESID 118 (S): CA 54.800 54.800 55.102 -0.302 RESID 118 (S): CB 65.800 65.800 64.691 1.109 RESID 118 (S): H 7.980 7.980 7.516 0.464 RESID 119 (P): HA 3.970 3.970 4.276 -0.306 RESID 119 (P): C 175.500 175.500 176.283 -0.783 RESID 119 (P): CA 65.100 65.100 64.413 0.687 RESID 119 (P): CB 32.200 32.200 32.032 0.168 RESID 120 (E): N 117.500 117.500 117.226 0.274 RESID 120 (E): HA 4.260 4.260 4.316 -0.056 RESID 120 (E): C 174.500 174.500 175.205 -0.705 RESID 120 (E): CA 55.800 55.800 55.769 0.031 RESID 120 (E): CB 29.700 29.700 30.522 -0.822 RESID 120 (E): H 7.410 7.410 7.392 0.018 RESID 121 (V): N 124.900 124.900 120.421 4.479 RESID 121 (V): HA 4.140 4.140 4.265 -0.125 RESID 121 (V): C 174.400 174.400 175.676 -1.276 RESID 121 (V): CA 61.700 61.700 60.760 0.940 RESID 121 (V): CB 34.100 34.100 32.114 1.986 RESID 121 (V): H 7.900 7.900 8.182 -0.282 RESID 122 (S): N 124.500 124.500 124.319 0.181 RESID 122 (S): HA 4.750 4.750 4.721 0.029 RESID 122 (S): CA 57.300 57.300 55.748 1.552 RESID 122 (S): CB 64.500 64.500 63.801 0.699 RESID 122 (S): H 8.680 8.680 8.335 0.345 RESID 123 (P): C 175.600 175.600 177.727 -2.127 RESID 123 (P): CA 65.900 65.900 65.290 0.610 RESID 124 (A): N 120.100 120.100 118.626 1.474 RESID 124 (A): HA 4.070 4.070 4.143 -0.073 RESID 124 (A): C 179.900 179.900 178.891 1.009 RESID 124 (A): CA 55.800 55.800 53.768 2.032 RESID 124 (A): CB 19.100 19.100 18.152 0.948 RESID 124 (A): H 8.030 8.030 7.956 0.074 RESID 125 (A): N 121.100 121.100 121.349 -0.249 RESID 125 (A): HA 3.430 3.430 3.119 0.311 RESID 125 (A): C 179.200 179.200 179.568 -0.368 RESID 125 (A): CA 55.600 55.600 54.763 0.837 RESID 125 (A): CB 19.200 19.200 18.133 1.067 RESID 125 (A): H 7.510 7.510 8.307 -0.797 RESID 126 (T): N 113.200 113.200 114.344 -1.144 RESID 126 (T): HA 4.150 4.150 4.069 0.081 RESID 126 (T): C 176.100 176.100 176.197 -0.097 RESID 126 (T): CA 68.900 68.900 66.618 2.283 RESID 126 (T): CB 67.700 67.700 68.580 -0.880 RESID 126 (T): H 7.820 7.820 7.646 0.174 RESID 127 (A): N 123.100 123.100 124.470 -1.370 RESID 127 (A): HA 4.080 4.080 4.079 0.001 RESID 127 (A): C 181.100 181.100 178.730 2.370 RESID 127 (A): CA 56.200 56.200 54.963 1.237 RESID 127 (A): CB 18.700 18.700 18.447 0.253 RESID 127 (A): H 7.900 7.900 7.558 0.342 RESID 128 (I): N 120.900 120.900 119.919 0.981 RESID 128 (I): HA 3.740 3.740 3.775 -0.035 RESID 128 (I): C 177.300 177.300 177.048 0.252 RESID 128 (I): CA 65.600 65.600 63.499 2.101 RESID 128 (I): CB 39.400 39.400 36.892 2.509 RESID 128 (I): H 7.640 7.640 8.193 -0.553 RESID 129 (F): N 120.300 120.300 119.905 0.395 RESID 129 (F): HA 4.010 4.010 4.038 -0.028 RESID 129 (F): C 176.100 176.100 176.972 -0.872 RESID 129 (F): CA 63.300 63.300 61.739 1.561 RESID 129 (F): CB 40.900 40.900 38.595 2.305 RESID 129 (F): H 8.250 8.250 7.663 0.587 RESID 130 (R): N 116.300 116.300 118.401 -2.101 RESID 130 (R): HA 3.560 3.560 3.594 -0.034 RESID 130 (R): C 179.400 179.400 178.193 1.207 RESID 130 (R): CA 61.100 61.100 59.402 1.698 RESID 130 (R): CB 30.600 30.600 30.065 0.535 RESID 130 (R): H 8.650 8.650 7.481 1.169 RESID 131 (K): N 122.200 122.200 120.691 1.509 RESID 131 (K): HA 4.030 4.030 3.873 0.157 RESID 131 (K): C 179.300 179.300 179.074 0.226 RESID 131 (K): CA 60.500 60.500 59.677 0.823 RESID 131 (K): CB 33.200 33.200 32.155 1.045 RESID 131 (K): H 8.020 8.020 7.874 0.146 RESID 132 (L): N 120.300 120.300 118.578 1.722 RESID 132 (L): HA 3.930 3.930 3.994 -0.064 RESID 132 (L): C 179.600 179.600 179.104 0.496 RESID 132 (L): CA 58.600 58.600 57.312 1.288 RESID 132 (L): CB 42.500 42.500 41.577 0.923 RESID 132 (L): H 8.450 8.450 7.511 0.939 RESID 133 (A): N 122.400 122.400 120.394 2.006 RESID 133 (A): HA 3.970 3.970 3.662 0.308 RESID 133 (A): C 180.400 180.400 179.289 1.111 RESID 133 (A): CA 56.000 56.000 54.452 1.548 RESID 133 (A): CB 16.900 16.900 17.054 -0.154 RESID 133 (A): H 8.750 8.750 7.453 1.297 RESID 134 (G): N 107.400 107.400 105.472 1.928 RESID 134 (G): C 178.200 178.200 176.261 1.939 RESID 134 (G): CA 48.100 48.100 46.608 1.492 RESID 134 (G): H 8.130 8.130 8.276 -0.146 RESID 135 (E): N 121.900 121.900 121.205 0.695 RESID 135 (E): HA 4.050 4.050 4.132 -0.082 RESID 135 (E): C 177.400 177.400 177.549 -0.149 RESID 135 (E): CA 59.300 59.300 57.975 1.325 RESID 135 (E): CB 30.400 30.400 29.587 0.813 RESID 135 (E): H 7.730 7.730 7.565 0.165 RESID 136 (R): N 118.000 118.000 116.445 1.555 RESID 136 (R): HA 4.150 4.150 4.475 -0.325 RESID 136 (R): C 173.500 173.500 175.072 -1.572 RESID 136 (R): CA 55.800 55.800 55.315 0.485 RESID 136 (R): CB 28.900 28.900 30.337 -1.437 RESID 136 (R): H 7.130 7.130 7.261 -0.131 RESID 137 (N): N 109.600 109.600 115.301 -5.701 RESID 137 (N): HA 4.150 4.150 4.403 -0.253 RESID 137 (N): C 174.200 174.200 174.968 -0.768 RESID 137 (N): CA 56.000 56.000 53.960 2.040 RESID 137 (N): CB 37.200 37.200 36.945 0.255 RESID 137 (N): H 7.560 7.560 8.233 -0.673 RESID 138 (Y): N 118.600 118.600 117.057 1.543 RESID 138 (Y): HA 5.290 5.290 4.690 0.600 RESID 138 (Y): C 175.900 175.900 175.108 0.792 RESID 138 (Y): CA 57.700 57.700 56.732 0.968 RESID 138 (Y): CB 37.600 37.600 39.152 -1.552 RESID 138 (Y): H 8.020 8.020 8.026 -0.006 RESID 139 (T): N 115.000 115.000 110.504 4.496 RESID 139 (T): HA 4.420 4.420 4.136 0.284 RESID 139 (T): C 175.500 175.500 175.024 0.476 RESID 139 (T): CA 61.400 61.400 59.133 2.267 RESID 139 (T): CB 71.400 71.400 72.654 -1.254 RESID 139 (T): H 7.740 7.740 7.780 -0.040 RESID 140 (D): N 117.900 117.900 122.909 -5.009 RESID 140 (D): HA 4.260 4.260 4.064 0.196 RESID 140 (D): C 178.400 178.400 178.194 0.206 RESID 140 (D): CA 59.000 59.000 57.569 1.431 RESID 140 (D): CB 41.800 41.800 40.731 1.069 RESID 140 (D): H 8.630 8.630 8.663 -0.033 RESID 141 (E): N 116.800 116.800 117.351 -0.551 RESID 141 (E): HA 4.270 4.270 4.048 0.222 RESID 141 (E): C 176.200 176.200 177.706 -1.506 RESID 141 (E): CA 59.100 59.100 58.385 0.715 RESID 141 (E): CB 30.100 30.100 29.201 0.899 RESID 141 (E): H 8.500 8.500 8.619 -0.119 RESID 142 (M): N 117.400 117.400 116.868 0.532 RESID 142 (M): HA 4.490 4.490 4.370 0.120 RESID 142 (M): C 172.900 172.900 175.063 -2.163 RESID 142 (M): CA 57.100 57.100 57.081 0.019 RESID 142 (M): CB 33.400 33.400 34.181 -0.781 RESID 142 (M): H 7.960 7.960 7.715 0.245 RESID 143 (V): N 116.800 116.800 117.900 -1.100 RESID 143 (V): HA 4.790 4.790 4.979 -0.189 RESID 143 (V): C 175.600 175.600 174.187 1.413 RESID 143 (V): CA 62.200 62.200 60.252 1.948 RESID 143 (V): CB 34.500 34.500 35.084 -0.584 RESID 143 (V): H 7.120 7.120 7.400 -0.280 RESID 144 (A): N 131.000 131.000 131.872 -0.872 RESID 144 (A): HA 4.810 4.810 4.872 -0.062 RESID 144 (A): C 175.800 175.800 176.103 -0.303 RESID 144 (A): CA 51.500 51.500 50.485 1.015 RESID 144 (A): CB 22.600 22.600 21.891 0.709 RESID 144 (A): H 9.600 9.600 9.062 0.538 RESID 145 (M): N 122.400 122.400 122.032 0.368 RESID 145 (M): HA 4.890 4.890 4.525 0.365 RESID 145 (M): C 176.900 176.900 175.900 1.000 RESID 145 (M): CA 54.000 54.000 54.562 -0.562 RESID 145 (M): CB 30.100 30.100 33.298 -3.198 RESID 145 (M): H 8.630 8.630 8.685 -0.055 RESID 146 (L): N 125.400 125.400 123.727 1.673 RESID 146 (L): HA 4.540 4.540 4.811 -0.271 RESID 146 (L): C 174.500 174.500 174.812 -0.312 RESID 146 (L): CA 53.900 53.900 52.137 1.763 RESID 146 (L): CB 42.800 42.800 42.437 0.363 RESID 146 (L): H 7.880 7.880 8.173 -0.293 RESID 147 (P): HA 4.580 4.580 4.714 -0.134 RESID 147 (P): C 176.200 176.200 177.023 -0.823 RESID 147 (P): CA 63.300 63.300 62.151 1.149 RESID 147 (P): CB 33.600 33.600 33.053 0.547 RESID 148 (R): N 120.700 120.700 116.851 3.849 RESID 148 (R): HA 4.270 4.270 4.033 0.237 RESID 148 (R): C 175.500 175.500 175.985 -0.485 RESID 148 (R): CA 58.300 58.300 57.839 0.461 RESID 148 (R): CB 32.400 32.400 29.819 2.581 RESID 148 (R): H 8.540 8.540 8.539 0.001 RESID 149 (Q): N 115.000 115.000 120.239 -5.239 RESID 149 (Q): HA 4.720 4.720 4.198 0.522 RESID 149 (Q): C 174.300 174.300 175.247 -0.947 RESID 149 (Q): CA 55.900 55.900 56.841 -0.941 RESID 149 (Q): CB 29.700 29.700 28.670 1.030 RESID 149 (Q): H 7.770 7.770 8.243 -0.473 RESID 150 (E): N 117.800 117.800 121.377 -3.577 RESID 150 (E): HA 4.470 4.470 4.631 -0.161 RESID 150 (E): C 175.800 175.800 175.202 0.598 RESID 150 (E): CA 56.300 56.300 54.782 1.518 RESID 150 (E): CB 32.400 32.400 32.373 0.027 RESID 150 (E): H 8.570 8.570 8.501 0.069 RESID 151 (E): N 119.200 119.200 121.348 -2.148 RESID 151 (E): HA 4.260 4.260 4.465 -0.205 RESID 151 (E): C 176.000 176.000 176.241 -0.241 RESID 151 (E): CA 59.500 59.500 56.493 3.006 RESID 151 (E): CB 32.200 32.200 29.646 2.554 RESID 151 (E): H 8.000 8.000 8.722 -0.722 RESID 152 (C): N 122.100 122.100 119.875 2.225 RESID 152 (C): HA 5.140 5.140 4.525 0.615 RESID 152 (C): C 172.800 172.800 173.647 -0.847 RESID 152 (C): CA 54.000 54.000 58.613 -4.613 RESID 152 (C): CB 34.900 34.900 27.682 7.218 RESID 152 (C): H 9.620 9.620 8.230 1.390 RESID 153 (T): N 118.000 118.000 112.916 5.084 RESID 153 (T): HA 4.860 4.860 4.599 0.261 RESID 153 (T): C 173.000 173.000 173.902 -0.902 RESID 153 (T): CA 59.800 59.800 60.692 -0.892 RESID 153 (T): CB 72.500 72.500 70.559 1.941 RESID 153 (T): H 8.490 8.490 8.113 0.377 RESID 154 (V): N 114.900 114.900 118.607 -3.707 RESID 154 (V): HA 4.120 4.120 4.179 -0.059 RESID 154 (V): C 175.500 175.500 175.389 0.111 RESID 154 (V): CA 62.000 62.000 61.594 0.406 RESID 154 (V): CB 33.100 33.100 32.501 0.599 RESID 154 (V): H 6.920 6.920 7.991 -1.071 RESID 155 (D): N 124.100 124.100 121.633 2.467 RESID 155 (D): HA 4.490 4.490 4.699 -0.209 RESID 155 (D): C 175.800 175.800 176.646 -0.846 RESID 155 (D): CA 55.700 55.700 53.941 1.759 RESID 155 (D): CB 42.300 42.300 41.487 0.812 RESID 155 (D): H 8.390 8.390 8.280 0.110 RESID 156 (E): N 121.000 121.000 121.360 -0.360 RESID 156 (E): HA 4.170 4.170 3.977 0.193 RESID 156 (E): C 175.400 175.400 177.608 -2.208 RESID 156 (E): CA 57.500 57.500 57.461 0.039 RESID 156 (E): CB 31.400 31.400 29.785 1.615 RESID 156 (E): H 8.450 8.450 8.668 -0.218 N HA C CA CB H RESID 5 (D): -2.124 0.241 -0.798 -0.897 2.388 -0.717 RESID 6 (R): 5.450 ----- -0.417 -0.102 0.667 0.692 RESID 7 (S): -0.296 ----- ----- 1.144 0.945 0.422 RESID 8 (E): -0.857 0.222 -0.702 0.337 1.168 0.300 RESID 9 (I): -6.804 0.433 -0.021 1.473 1.331 0.008 RESID 10 (A): -1.505 -0.500 -0.267 -0.298 1.490 -1.027 RESID 11 (G): -3.250 ----- 0.101 0.024 ----- 0.403 RESID 12 (K): 1.042 -0.134 0.932 2.120 -0.305 0.662 RESID 13 (W): 0.676 -0.331 -1.435 1.496 4.163 -0.323 RESID 14 (Y): -5.109 0.164 0.729 1.315 1.202 0.598 RESID 15 (V): -0.834 0.372 0.463 0.911 -0.293 0.228 RESID 16 (V): -8.097 0.222 1.891 0.841 -0.680 0.028 RESID 17 (A): 1.654 0.039 -1.348 3.554 2.141 0.424 RESID 18 (L): -2.112 0.080 1.850 -0.700 2.574 0.552 RESID 19 (A): -3.629 -0.296 -1.247 1.715 0.626 -0.302 RESID 20 (S): -1.927 -0.961 -1.823 -0.271 -0.562 -0.993 RESID 21 (N): -0.271 0.288 1.003 -0.188 -0.065 -0.468 RESID 22 (T): -5.961 -0.057 -0.490 0.372 3.394 0.125 RESID 23 (E): -3.933 0.898 0.341 1.328 0.949 0.191 RESID 24 (F): -2.019 -0.177 -0.705 2.003 2.059 0.526 RESID 25 (F): 0.248 0.057 -1.038 0.901 1.549 -0.626 RESID 26 (L): -0.910 -0.271 0.285 0.774 1.008 0.673 RESID 27 (R): -3.103 0.090 0.405 0.383 1.740 -0.223 RESID 28 (E): -1.839 0.251 -0.740 -1.903 1.047 -0.229 RESID 29 (K): 1.602 0.021 -1.002 1.247 -0.538 -0.581 RESID 30 (D): 0.932 -0.016 0.154 0.864 0.158 0.572 RESID 31 (K): 0.828 0.073 0.894 0.430 0.842 0.318 RESID 32 (M): 2.087 0.181 0.640 1.440 -0.516 -0.295 RESID 33 (K): 4.036 0.143 -2.161 1.130 4.312 0.349 RESID 34 (M): -2.374 -0.128 -1.504 3.209 2.437 0.481 RESID 35 (A): -2.017 0.208 0.360 0.682 1.520 -1.419 RESID 36 (M): 2.213 -0.181 -1.964 3.618 3.176 0.090 RESID 37 (A): 1.038 0.567 0.255 -0.496 1.722 -0.232 RESID 38 (R): 0.781 0.305 1.028 0.123 0.535 1.252 RESID 39 (I): 1.669 -0.019 0.882 1.591 0.511 0.434 RESID 40 (S): 0.138 0.257 ----- 1.354 0.275 0.404 RESID 41 (F): -0.189 0.011 -0.256 2.520 3.284 0.714 RESID 42 (L): 0.573 0.489 -1.367 -0.765 1.418 0.430 RESID 43 (G): 6.129 ----- -0.528 0.985 ----- 0.368 RESID 44 (E): -0.414 0.039 0.410 0.634 1.171 0.093 RESID 45 (D): 2.246 0.154 -0.448 1.870 2.336 0.345 RESID 46 (E): -0.843 0.538 0.385 0.534 1.171 -0.747 RESID 47 (L): 1.660 -0.438 -0.971 2.275 -0.213 0.277 RESID 48 (K): 1.231 0.174 -0.400 0.595 1.084 0.387 RESID 49 (V): -0.114 -0.263 -0.367 1.287 -0.275 -0.260 RESID 50 (S): 1.426 -0.032 ----- 1.288 0.103 -0.070 RESID 51 (Y): -1.222 0.023 3.416 2.187 1.821 0.598 RESID 52 (A): -1.252 0.235 -0.254 2.437 0.354 -0.571 RESID 53 (V): -0.323 0.226 0.328 1.033 1.864 1.293 RESID 54 (P): ----- 0.131 ----- 2.335 1.052 ----- RESID 55 (K): -3.258 0.224 ----- 1.489 -0.094 -0.207 RESID 56 (P): ----- 0.025 0.569 1.621 0.549 ----- RESID 57 (N): -0.583 -0.044 0.037 1.172 0.368 0.312 RESID 58 (G): -2.112 ----- -1.935 2.630 ----- -0.354 RESID 60 (R): 9.728 -0.121 -0.157 1.310 0.038 0.803 RESID 61 (K): -0.584 0.576 0.855 1.053 0.943 0.012 RESID 62 (W): -3.511 -0.151 -2.111 1.678 0.320 0.111 RESID 63 (E): -4.033 0.604 -0.110 -0.137 1.608 -0.100 RESID 64 (T): -3.820 -0.272 -1.486 1.230 -0.196 -0.472 RESID 65 (T): -1.880 0.189 0.612 -0.126 0.629 -0.506 RESID 66 (F): -2.123 -0.118 1.420 2.287 4.033 0.277 RESID 67 (K): -6.425 0.865 0.752 1.763 0.799 -0.053 RESID 68 (K): 4.735 0.282 0.956 1.238 2.668 0.761 RESID 69 (T): -0.961 0.178 -0.526 1.750 0.916 0.036 RESID 70 (S): -6.557 -0.149 0.146 0.883 2.127 -0.377 RESID 71 (D): -2.373 -0.224 -0.563 -0.420 0.971 -0.418 RESID 72 (D): 2.835 -0.308 0.033 2.079 1.120 0.367 RESID 73 (G): -6.058 ----- -2.019 -0.557 ----- -0.439 RESID 74 (E): -2.867 0.109 -0.923 -0.033 0.730 0.412 RESID 75 (V): 3.552 1.360 -0.036 1.962 -1.605 -0.158 RESID 76 (Y): 4.299 0.835 0.103 2.816 4.718 1.937 RESID 77 (Y): -2.277 0.895 -0.074 1.056 1.700 0.717 RESID 78 (S): 2.851 -0.276 -0.940 -1.504 0.742 -0.629 RESID 79 (E): 2.665 0.021 0.102 0.574 0.940 -0.431 RESID 80 (E): -0.325 -0.157 0.508 1.454 0.932 -0.295 RESID 81 (A): -1.133 -0.074 -0.323 1.290 1.125 -0.154 RESID 82 (K): 1.107 -0.164 0.422 -0.226 0.420 -0.004 RESID 83 (K): -0.981 0.445 -1.884 0.107 2.962 -0.555 RESID 84 (K): 4.943 0.831 0.777 1.482 2.162 0.699 RESID 85 (V): 2.964 0.043 -1.218 1.863 1.948 1.444 RESID 86 (E): -3.193 0.941 1.617 0.810 0.595 -0.041 RESID 87 (V): -2.831 -0.011 0.646 1.040 -0.186 0.077 RESID 88 (L): -1.460 -0.030 -0.373 1.415 2.643 0.323 RESID 89 (D): -5.953 -0.111 -0.261 2.337 2.712 -0.625 RESID 90 (T): 0.833 -0.633 -3.544 0.152 -1.308 -0.206 RESID 91 (D): -6.501 0.437 -0.060 -0.953 0.941 -2.076 RESID 92 (Y): 1.431 -0.398 -0.786 2.672 0.146 1.212 RESID 93 (K): -3.336 0.299 0.049 2.546 4.515 -0.155 RESID 94 (S): 8.157 0.304 ----- 1.838 4.597 3.742 RESID 95 (Y): 7.606 0.823 0.424 2.650 1.581 1.342 RESID 96 (A): 0.509 -0.132 -0.292 1.751 1.293 0.663 RESID 97 (V): -0.453 -0.311 -0.656 2.076 0.358 0.539 RESID 98 (I): 3.581 0.338 -0.023 -0.812 0.126 1.349 RESID 99 (Y): 1.150 0.486 -0.290 0.713 2.261 0.427 RESID 100 (A): 3.201 0.412 -0.144 1.448 3.207 0.774 RESID 101 (T): 2.424 0.717 0.867 0.996 1.366 0.590 RESID 102 (R): -1.072 0.255 0.058 0.632 2.418 0.929 RESID 103 (V): -3.805 0.158 1.052 1.873 -0.948 -0.282 RESID 104 (K): 1.544 -0.133 -0.070 1.756 1.937 0.195 RESID 106 (G): 22.989 ----- ----- 1.473 ----- -0.418 RESID 107 (R): 0.113 -0.079 0.301 0.173 0.163 -0.083 RESID 108 (T): -0.140 -0.074 -0.202 2.487 -0.594 0.296 RESID 109 (L): 6.125 -0.093 0.759 -0.246 0.334 1.197 RESID 110 (H): -1.501 0.894 1.876 0.966 2.108 0.206 RESID 111 (M): 5.939 -0.222 0.654 1.960 1.018 0.081 RESID 112 (M): 2.575 0.393 0.741 1.179 0.363 0.750 RESID 113 (R): -0.791 0.236 0.002 1.185 3.663 0.990 RESID 114 (L): 2.334 0.016 -0.370 1.038 -0.713 0.366 RESID 115 (Y): 0.730 -0.010 0.523 1.795 1.324 0.213 RESID 116 (S): -1.314 0.572 0.883 0.614 2.090 1.524 RESID 117 (R): 4.014 -0.555 -1.003 2.012 1.701 -0.625 RESID 118 (S): -1.431 0.250 1.023 -0.302 1.109 0.464 RESID 119 (P): ----- -0.306 -0.783 0.687 0.168 ----- RESID 120 (E): 0.274 -0.056 -0.705 0.031 -0.822 0.018 RESID 121 (V): 4.479 -0.125 -1.276 0.940 1.986 -0.282 RESID 122 (S): 0.181 0.029 ----- 1.552 0.699 0.345 RESID 123 (P): ----- ----- -2.127 0.610 ----- ----- RESID 124 (A): 1.474 -0.073 1.009 2.032 0.948 0.074 RESID 125 (A): -0.249 0.311 -0.368 0.837 1.067 -0.797 RESID 126 (T): -1.144 0.081 -0.097 2.283 -0.880 0.174 RESID 127 (A): -1.370 0.001 2.370 1.237 0.253 0.342 RESID 128 (I): 0.981 -0.035 0.252 2.101 2.509 -0.553 RESID 129 (F): 0.395 -0.028 -0.872 1.561 2.305 0.587 RESID 130 (R): -2.101 -0.034 1.207 1.698 0.535 1.169 RESID 131 (K): 1.509 0.157 0.226 0.823 1.045 0.146 RESID 132 (L): 1.722 -0.064 0.496 1.288 0.923 0.939 RESID 133 (A): 2.006 0.308 1.111 1.548 -0.154 1.297 RESID 134 (G): 1.928 ----- 1.939 1.492 ----- -0.146 RESID 135 (E): 0.695 -0.082 -0.149 1.325 0.813 0.165 RESID 136 (R): 1.555 -0.325 -1.572 0.485 -1.437 -0.131 RESID 137 (N): -5.701 -0.253 -0.768 2.040 0.255 -0.673 RESID 138 (Y): 1.543 0.600 0.792 0.968 -1.552 -0.006 RESID 139 (T): 4.496 0.284 0.476 2.267 -1.254 -0.040 RESID 140 (D): -5.009 0.196 0.206 1.431 1.069 -0.033 RESID 141 (E): -0.551 0.222 -1.506 0.715 0.899 -0.119 RESID 142 (M): 0.532 0.120 -2.163 0.019 -0.781 0.245 RESID 143 (V): -1.100 -0.189 1.413 1.948 -0.584 -0.280 RESID 144 (A): -0.872 -0.062 -0.303 1.015 0.709 0.538 RESID 145 (M): 0.368 0.365 1.000 -0.562 -3.198 -0.055 RESID 146 (L): 1.673 -0.271 -0.312 1.763 0.363 -0.293 RESID 147 (P): ----- -0.134 -0.823 1.149 0.547 ----- RESID 148 (R): 3.849 0.237 -0.485 0.461 2.581 0.001 RESID 149 (Q): -5.239 0.522 -0.947 -0.941 1.030 -0.473 RESID 150 (E): -3.577 -0.161 0.598 1.518 0.027 0.069 RESID 151 (E): -2.148 -0.205 -0.241 3.006 2.554 -0.722 RESID 152 (C): 2.225 0.615 -0.847 -4.613 7.218 1.390 RESID 153 (T): 5.084 0.261 -0.902 -0.892 1.941 0.377 RESID 154 (V): -3.707 -0.059 0.111 0.406 0.599 -1.071 RESID 155 (D): 2.467 -0.209 -0.846 1.759 0.812 0.110 RESID 156 (E): -0.360 0.193 -2.208 0.039 1.615 -0.218 DATA CS_STAT_INFO N RMS: 3.676 ppm Count: 145 Average Difference: -0.068 +/- 3.688 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 147 Average Difference: -0.118 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 143 Average Difference: 0.124 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 151 Average Difference: -1.058 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.793 ppm Count: 144 Average Difference: -1.095 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 145 Average Difference: -0.164 +/- 0.680 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.136 0.664 RESID 4 (P): CA 64.300 64.300 62.871 1.429 RESID 4 (P): CB 33.000 33.000 33.493 -0.493 RESID 5 (D): N 119.400 119.400 115.548 3.852 RESID 5 (D): HA 4.510 4.510 4.489 0.021 RESID 5 (D): C 177.100 177.100 177.295 -0.195 RESID 5 (D): CA 54.800 54.800 54.595 0.205 RESID 5 (D): CB 42.400 42.400 40.472 1.928 RESID 5 (D): H 8.090 8.090 8.036 0.054 RESID 6 (R): N 124.800 124.800 120.637 4.163 RESID 6 (R): C 177.300 177.300 177.911 -0.611 RESID 6 (R): CA 59.000 59.000 58.612 0.388 RESID 6 (R): CB 30.500 30.500 29.844 0.656 RESID 6 (R): H 8.590 8.590 8.123 0.467 RESID 7 (S): N 113.800 113.800 113.211 0.589 RESID 7 (S): CA 62.400 62.400 61.050 1.350 RESID 7 (S): CB 63.800 63.800 62.486 1.314 RESID 7 (S): H 8.240 8.240 8.590 -0.350 RESID 8 (E): N 120.200 120.200 119.729 0.471 RESID 8 (E): HA 4.330 4.330 4.094 0.236 RESID 8 (E): C 177.100 177.100 177.712 -0.612 RESID 8 (E): CA 58.700 58.700 58.710 -0.010 RESID 8 (E): CB 30.900 30.900 29.712 1.188 RESID 8 (E): H 8.030 8.030 7.622 0.408 RESID 9 (I): N 112.800 112.800 118.296 -5.496 RESID 9 (I): HA 4.350 4.350 3.970 0.380 RESID 9 (I): C 175.000 175.000 174.971 0.029 RESID 9 (I): CA 63.400 63.400 61.757 1.643 RESID 9 (I): CB 40.000 40.000 38.895 1.105 RESID 9 (I): H 7.530 7.530 7.606 -0.076 RESID 10 (A): N 120.400 120.400 121.761 -1.361 RESID 10 (A): HA 4.070 4.070 4.557 -0.487 RESID 10 (A): C 177.500 177.500 177.504 -0.004 RESID 10 (A): CA 54.000 54.000 54.349 -0.349 RESID 10 (A): CB 20.400 20.400 19.005 1.395 RESID 10 (A): H 7.410 7.410 8.470 -1.060 RESID 11 (G): N 108.300 108.300 111.149 -2.849 RESID 11 (G): C 173.700 173.700 173.689 0.011 RESID 11 (G): CA 45.300 45.300 45.091 0.209 RESID 11 (G): H 8.780 8.780 8.485 0.295 RESID 12 (K): N 122.300 122.300 121.848 0.452 RESID 12 (K): HA 4.830 4.830 5.015 -0.185 RESID 12 (K): C 175.900 175.900 174.842 1.058 RESID 12 (K): CA 58.300 58.300 56.322 1.978 RESID 12 (K): CB 35.000 35.000 34.813 0.187 RESID 12 (K): H 8.740 8.740 8.087 0.653 RESID 13 (W): N 126.000 126.000 127.020 -1.020 RESID 13 (W): HA 4.630 4.630 4.959 -0.329 RESID 13 (W): C 173.300 173.300 174.586 -1.286 RESID 13 (W): CA 57.700 57.700 55.948 1.752 RESID 13 (W): CB 35.400 35.400 31.158 4.242 RESID 13 (W): H 9.440 9.440 9.735 -0.295 RESID 14 (Y): N 118.300 118.300 123.326 -5.026 RESID 14 (Y): HA 5.050 5.050 4.882 0.168 RESID 14 (Y): C 175.400 175.400 174.669 0.731 RESID 14 (Y): CA 58.800 58.800 57.532 1.268 RESID 14 (Y): CB 41.500 41.500 40.338 1.162 RESID 14 (Y): H 9.370 9.370 8.803 0.567 RESID 15 (V): N 124.200 124.200 124.907 -0.707 RESID 15 (V): HA 4.040 4.040 3.650 0.390 RESID 15 (V): C 175.500 175.500 175.015 0.485 RESID 15 (V): CA 62.700 62.700 61.758 0.942 RESID 15 (V): CB 32.400 32.400 32.727 -0.327 RESID 15 (V): H 9.000 9.000 8.748 0.252 RESID 16 (V): N 114.600 114.600 122.596 -7.996 RESID 16 (V): HA 4.650 4.650 4.433 0.217 RESID 16 (V): C 175.900 175.900 173.997 1.903 RESID 16 (V): CA 62.200 62.200 61.342 0.858 RESID 16 (V): CB 33.600 33.600 34.334 -0.734 RESID 16 (V): H 8.420 8.420 8.427 -0.007 RESID 17 (A): N 122.900 122.900 121.316 1.584 RESID 17 (A): HA 5.270 5.270 5.253 0.017 RESID 17 (A): C 174.200 174.200 175.555 -1.355 RESID 17 (A): CA 53.100 53.100 49.543 3.557 RESID 17 (A): CB 24.100 24.100 21.957 2.143 RESID 17 (A): H 7.590 7.590 7.169 0.421 RESID 18 (L): N 118.000 118.000 120.212 -2.212 RESID 18 (L): HA 5.440 5.440 5.362 0.078 RESID 18 (L): C 176.100 176.100 174.269 1.831 RESID 18 (L): CA 54.000 54.000 54.676 -0.676 RESID 18 (L): CB 49.800 49.800 47.264 2.536 RESID 18 (L): H 8.570 8.570 8.059 0.511 RESID 19 (A): N 120.300 120.300 124.178 -3.878 RESID 19 (A): HA 5.430 5.430 5.698 -0.268 RESID 19 (A): C 174.400 174.400 175.631 -1.231 RESID 19 (A): CA 52.700 52.700 50.882 1.818 RESID 19 (A): CB 23.100 23.100 22.518 0.582 RESID 19 (A): H 8.360 8.360 8.700 -0.340 RESID 20 (S): N 114.200 114.200 115.947 -1.747 RESID 20 (S): HA 3.890 3.890 4.916 -1.026 RESID 20 (S): C 170.700 170.700 172.594 -1.894 RESID 20 (S): CA 57.200 57.200 57.097 0.103 RESID 20 (S): CB 64.200 64.200 64.749 -0.549 RESID 20 (S): H 7.450 7.450 8.394 -0.944 RESID 21 (N): N 117.500 117.500 117.995 -0.495 RESID 21 (N): HA 5.220 5.220 4.939 0.281 RESID 21 (N): C 176.500 176.500 175.293 1.207 RESID 21 (N): CA 52.500 52.500 52.508 -0.008 RESID 21 (N): CB 40.300 40.300 40.284 0.016 RESID 21 (N): H 7.980 7.980 8.561 -0.581 RESID 22 (T): N 112.100 112.100 119.226 -7.126 RESID 22 (T): HA 4.420 4.420 4.438 -0.018 RESID 22 (T): C 174.800 174.800 175.165 -0.365 RESID 22 (T): CA 63.200 63.200 62.917 0.283 RESID 22 (T): CB 71.800 71.800 68.792 3.008 RESID 22 (T): H 8.140 8.140 7.669 0.471 RESID 23 (E): N 122.700 122.700 126.588 -3.888 RESID 23 (E): HA 4.750 4.750 3.851 0.899 RESID 23 (E): C 178.800 178.800 177.516 1.284 RESID 23 (E): CA 61.300 61.300 59.748 1.552 RESID 23 (E): CB 30.300 30.300 29.371 0.929 RESID 23 (E): H 8.980 8.980 8.291 0.689 RESID 24 (F): N 118.200 118.200 119.341 -1.141 RESID 24 (F): HA 3.980 3.980 4.203 -0.223 RESID 24 (F): C 175.900 175.900 176.538 -0.638 RESID 24 (F): CA 62.900 62.900 60.620 2.280 RESID 24 (F): CB 40.700 40.700 38.630 2.070 RESID 24 (F): H 8.610 8.610 7.917 0.693 RESID 25 (F): N 119.000 119.000 118.513 0.487 RESID 25 (F): HA 3.840 3.840 3.518 0.322 RESID 25 (F): C 176.500 176.500 177.467 -0.967 RESID 25 (F): CA 62.800 62.800 62.109 0.691 RESID 25 (F): CB 40.400 40.400 38.752 1.648 RESID 25 (F): H 7.730 7.730 8.245 -0.515 RESID 26 (L): N 115.900 115.900 116.855 -0.955 RESID 26 (L): HA 3.730 3.730 3.997 -0.267 RESID 26 (L): C 179.200 179.200 178.912 0.288 RESID 26 (L): CA 58.700 58.700 57.948 0.752 RESID 26 (L): CB 42.000 42.000 41.004 0.996 RESID 26 (L): H 8.380 8.380 7.697 0.683 RESID 27 (R): N 116.900 116.900 119.450 -2.550 RESID 27 (R): HA 4.110 4.110 4.006 0.104 RESID 27 (R): C 178.400 178.400 177.804 0.596 RESID 27 (R): CA 59.200 59.200 58.979 0.221 RESID 27 (R): CB 32.100 32.100 30.343 1.758 RESID 27 (R): H 7.720 7.720 7.806 -0.086 RESID 28 (E): N 116.000 116.000 116.943 -0.943 RESID 28 (E): HA 4.360 4.360 4.205 0.155 RESID 28 (E): C 178.200 178.200 179.107 -0.907 RESID 28 (E): CA 56.700 56.700 58.217 -1.516 RESID 28 (E): CB 30.900 30.900 29.639 1.261 RESID 28 (E): H 7.660 7.660 7.864 -0.204 RESID 29 (K): N 120.700 120.700 119.056 1.644 RESID 29 (K): HA 4.140 4.140 4.118 0.022 RESID 29 (K): C 177.900 177.900 178.915 -1.015 RESID 29 (K): CA 59.900 59.900 58.477 1.423 RESID 29 (K): CB 31.400 31.400 31.827 -0.427 RESID 29 (K): H 7.910 7.910 8.538 -0.628 RESID 30 (D): N 118.800 118.800 117.899 0.901 RESID 30 (D): HA 4.390 4.390 4.407 -0.017 RESID 30 (D): C 177.000 177.000 176.848 0.152 RESID 30 (D): CA 57.200 57.200 56.321 0.879 RESID 30 (D): CB 40.600 40.600 40.446 0.154 RESID 30 (D): H 8.390 8.390 7.810 0.580 RESID 31 (K): N 118.000 118.000 117.134 0.866 RESID 31 (K): HA 4.390 4.390 4.318 0.072 RESID 31 (K): C 177.200 177.200 176.252 0.948 RESID 31 (K): CA 57.000 57.000 56.641 0.359 RESID 31 (K): CB 34.200 34.200 33.391 0.809 RESID 31 (K): H 8.110 8.110 7.776 0.334 RESID 32 (M): N 120.300 120.300 118.144 2.156 RESID 32 (M): HA 4.520 4.520 4.341 0.179 RESID 32 (M): C 176.200 176.200 175.392 0.808 RESID 32 (M): CA 58.000 58.000 56.508 1.492 RESID 32 (M): CB 33.500 33.500 33.827 -0.327 RESID 32 (M): H 7.240 7.240 7.550 -0.310 RESID 33 (K): N 120.200 120.200 116.859 3.341 RESID 33 (K): HA 4.700 4.700 4.530 0.170 RESID 33 (K): C 173.000 173.000 175.153 -2.153 RESID 33 (K): CA 56.100 56.100 55.224 0.876 RESID 33 (K): CB 39.100 39.100 34.252 4.848 RESID 33 (K): H 8.560 8.560 8.231 0.329 RESID 34 (M): N 118.300 118.300 120.937 -2.637 RESID 34 (M): HA 4.080 4.080 4.222 -0.142 RESID 34 (M): C 173.800 173.800 175.380 -1.580 RESID 34 (M): CA 59.500 59.500 56.286 3.214 RESID 34 (M): CB 35.700 35.700 33.234 2.466 RESID 34 (M): H 8.370 8.370 7.851 0.519 RESID 35 (A): N 126.000 126.000 127.897 -1.897 RESID 35 (A): HA 5.260 5.260 5.045 0.215 RESID 35 (A): C 176.100 176.100 175.729 0.371 RESID 35 (A): CA 50.600 50.600 49.897 0.703 RESID 35 (A): CB 23.800 23.800 22.269 1.531 RESID 35 (A): H 7.360 7.360 8.748 -1.388 RESID 36 (M): N 117.100 117.100 114.874 2.226 RESID 36 (M): HA 5.280 5.280 5.455 -0.175 RESID 36 (M): C 172.600 172.600 174.559 -1.959 RESID 36 (M): CA 56.100 56.100 52.478 3.622 RESID 36 (M): CB 39.600 39.600 36.438 3.162 RESID 36 (M): H 8.920 8.920 8.849 0.071 RESID 37 (A): N 121.700 121.700 120.566 1.134 RESID 37 (A): HA 5.430 5.430 4.831 0.599 RESID 37 (A): C 175.400 175.400 175.167 0.233 RESID 37 (A): CA 51.200 51.200 51.692 -0.492 RESID 37 (A): CB 24.400 24.400 22.648 1.752 RESID 37 (A): H 8.980 8.980 9.170 -0.190 RESID 38 (R): N 120.400 120.400 119.689 0.711 RESID 38 (R): HA 5.150 5.150 4.855 0.295 RESID 38 (R): C 174.900 174.900 173.872 1.028 RESID 38 (R): CA 55.200 55.200 55.085 0.115 RESID 38 (R): CB 34.600 34.600 34.080 0.520 RESID 38 (R): H 9.180 9.180 7.925 1.255 RESID 39 (I): N 126.000 126.000 124.598 1.402 RESID 39 (I): HA 4.920 4.920 4.919 0.001 RESID 39 (I): C 175.100 175.100 174.236 0.864 RESID 39 (I): CA 60.200 60.200 58.548 1.652 RESID 39 (I): CB 41.400 41.400 40.774 0.626 RESID 39 (I): H 8.930 8.930 8.516 0.414 RESID 40 (S): N 121.700 121.700 121.486 0.214 RESID 40 (S): HA 4.630 4.630 4.561 0.069 RESID 40 (S): CA 57.900 57.900 56.240 1.659 RESID 40 (S): CB 66.300 66.300 65.916 0.384 RESID 40 (S): H 8.780 8.780 8.453 0.327 RESID 41 (F): N 122.300 122.300 122.670 -0.370 RESID 41 (F): HA 4.650 4.650 4.632 0.018 RESID 41 (F): C 175.900 175.900 176.244 -0.344 RESID 41 (F): CA 60.100 60.100 57.770 2.330 RESID 41 (F): CB 40.700 40.700 37.538 3.162 RESID 41 (F): H 9.080 9.080 8.726 0.354 RESID 42 (L): N 125.100 125.100 124.234 0.866 RESID 42 (L): HA 4.630 4.630 4.123 0.507 RESID 42 (L): C 176.400 176.400 177.757 -1.357 RESID 42 (L): CA 55.500 55.500 56.306 -0.806 RESID 42 (L): CB 43.800 43.800 42.334 1.466 RESID 42 (L): H 8.540 8.540 7.980 0.560 RESID 43 (G): N 108.700 108.700 103.189 5.511 RESID 43 (G): C 173.700 173.700 174.326 -0.626 RESID 43 (G): CA 45.900 45.900 45.039 0.861 RESID 43 (G): H 8.310 8.310 7.920 0.390 RESID 44 (E): N 120.300 120.300 119.454 0.846 RESID 44 (E): HA 4.110 4.110 4.251 -0.141 RESID 44 (E): C 177.200 177.200 176.505 0.695 RESID 44 (E): CA 59.600 59.600 58.604 0.996 RESID 44 (E): CB 30.800 30.800 29.654 1.146 RESID 44 (E): H 8.900 8.900 8.727 0.173 RESID 45 (D): N 115.200 115.200 114.516 0.684 RESID 45 (D): HA 4.870 4.870 4.811 0.059 RESID 45 (D): C 174.500 174.500 174.685 -0.185 RESID 45 (D): CA 54.800 54.800 53.562 1.238 RESID 45 (D): CB 42.700 42.700 40.755 1.945 RESID 45 (D): H 8.500 8.500 8.377 0.123 RESID 46 (E): N 117.800 117.800 118.714 -0.914 RESID 46 (E): HA 5.570 5.570 5.007 0.563 RESID 46 (E): C 174.800 174.800 174.435 0.365 RESID 46 (E): CA 56.300 56.300 55.437 0.863 RESID 46 (E): CB 35.000 35.000 33.571 1.429 RESID 46 (E): H 7.450 7.450 7.501 -0.051 RESID 47 (L): N 124.200 124.200 122.270 1.930 RESID 47 (L): HA 4.880 4.880 5.232 -0.352 RESID 47 (L): C 173.900 173.900 174.827 -0.927 RESID 47 (L): CA 55.300 55.300 53.066 2.235 RESID 47 (L): CB 46.100 46.100 46.276 -0.177 RESID 47 (L): H 9.160 9.160 8.747 0.413 RESID 48 (K): N 123.800 123.800 122.474 1.326 RESID 48 (K): HA 4.950 4.950 4.768 0.182 RESID 48 (K): C 174.300 174.300 174.647 -0.347 RESID 48 (K): CA 56.000 56.000 55.414 0.585 RESID 48 (K): CB 35.800 35.800 34.701 1.099 RESID 48 (K): H 9.020 9.020 8.578 0.442 RESID 49 (V): N 126.600 126.600 126.653 -0.053 RESID 49 (V): HA 4.610 4.610 4.876 -0.266 RESID 49 (V): C 173.800 173.800 174.126 -0.326 RESID 49 (V): CA 61.300 61.300 59.975 1.325 RESID 49 (V): CB 35.300 35.300 35.652 -0.352 RESID 49 (V): H 8.920 8.920 9.173 -0.253 RESID 50 (S): N 120.900 120.900 119.418 1.482 RESID 50 (S): HA 4.860 4.860 4.882 -0.022 RESID 50 (S): CA 57.300 57.300 56.025 1.275 RESID 50 (S): CB 65.100 65.100 65.024 0.076 RESID 50 (S): H 8.360 8.360 8.442 -0.082 RESID 51 (Y): N 122.000 122.000 123.158 -1.158 RESID 51 (Y): HA 4.850 4.850 4.789 0.061 RESID 51 (Y): C 176.800 176.800 173.386 3.414 RESID 51 (Y): CA 58.200 58.200 55.998 2.202 RESID 51 (Y): CB 42.600 42.600 40.676 1.924 RESID 51 (Y): H 8.990 8.990 8.421 0.569 RESID 52 (A): N 124.000 124.000 125.258 -1.258 RESID 52 (A): HA 4.870 4.870 4.623 0.247 RESID 52 (A): C 174.800 174.800 175.019 -0.219 RESID 52 (A): CA 53.000 53.000 50.605 2.395 RESID 52 (A): CB 21.800 21.800 21.428 0.372 RESID 52 (A): H 8.640 8.640 9.214 -0.574 RESID 53 (V): N 124.300 124.300 124.709 -0.409 RESID 53 (V): HA 4.770 4.770 4.549 0.221 RESID 53 (V): C 174.200 174.200 173.904 0.296 RESID 53 (V): CA 59.300 59.300 58.327 0.973 RESID 53 (V): CB 36.500 36.500 34.695 1.805 RESID 53 (V): H 9.120 9.120 7.843 1.277 RESID 54 (P): HA 4.700 4.700 4.553 0.147 RESID 54 (P): CA 64.700 64.700 62.282 2.418 RESID 54 (P): CB 32.900 32.900 32.464 0.436 RESID 55 (K): N 121.100 121.100 121.737 -0.637 RESID 55 (K): HA 4.930 4.930 4.766 0.164 RESID 55 (K): CA 54.600 54.600 54.092 0.508 RESID 55 (K): CB 33.400 33.400 33.855 -0.455 RESID 55 (K): H 8.040 8.040 8.375 -0.335 RESID 56 (P): HA 4.280 4.280 4.272 0.008 RESID 56 (P): C 177.200 177.200 176.581 0.619 RESID 56 (P): CA 66.400 66.400 64.802 1.598 RESID 56 (P): CB 32.300 32.300 31.771 0.529 RESID 57 (N): N 114.200 114.200 112.954 1.246 RESID 57 (N): HA 4.720 4.720 4.747 -0.027 RESID 57 (N): C 174.900 174.900 175.299 -0.399 RESID 57 (N): CA 54.000 54.000 53.084 0.916 RESID 57 (N): CB 39.300 39.300 39.214 0.086 RESID 57 (N): H 8.370 8.370 8.245 0.124 RESID 58 (G): N 106.500 106.500 107.994 -1.494 RESID 58 (G): C 172.000 172.000 173.046 -1.046 RESID 58 (G): CA 47.000 47.000 45.161 1.839 RESID 58 (G): H 7.810 7.810 8.076 -0.266 RESID 60 (R): N 132.300 132.300 123.446 8.854 RESID 60 (R): HA 4.580 4.580 4.694 -0.114 RESID 60 (R): C 174.000 174.000 174.135 -0.135 RESID 60 (R): CA 56.500 56.500 55.283 1.217 RESID 60 (R): CB 32.400 32.400 32.564 -0.164 RESID 60 (R): H 9.120 9.120 8.312 0.808 RESID 61 (K): N 126.200 126.200 126.844 -0.644 RESID 61 (K): HA 5.520 5.520 4.960 0.560 RESID 61 (K): C 175.900 175.900 175.031 0.869 RESID 61 (K): CA 56.100 56.100 55.047 1.053 RESID 61 (K): CB 36.100 36.100 35.173 0.927 RESID 61 (K): H 8.500 8.500 8.481 0.019 RESID 62 (W): N 121.900 121.900 125.422 -3.522 RESID 62 (W): HA 4.860 4.860 5.002 -0.142 RESID 62 (W): C 171.900 171.900 174.000 -2.100 RESID 62 (W): CA 57.700 57.700 55.958 1.742 RESID 62 (W): CB 31.300 31.300 30.992 0.308 RESID 62 (W): H 8.070 8.070 7.968 0.102 RESID 63 (E): N 117.100 117.100 121.346 -4.246 RESID 63 (E): HA 5.610 5.610 5.001 0.609 RESID 63 (E): C 175.500 175.500 175.643 -0.143 RESID 63 (E): CA 55.200 55.200 55.228 -0.028 RESID 63 (E): CB 35.100 35.100 33.436 1.664 RESID 63 (E): H 8.450 8.450 8.541 -0.091 RESID 64 (T): N 117.400 117.400 121.176 -3.776 RESID 64 (T): HA 4.600 4.600 4.921 -0.321 RESID 64 (T): C 171.800 171.800 173.346 -1.546 RESID 64 (T): CA 63.000 63.000 61.903 1.097 RESID 64 (T): CB 72.700 72.700 72.875 -0.175 RESID 64 (T): H 8.980 8.980 9.443 -0.463 RESID 65 (T): N 119.100 119.100 120.664 -1.564 RESID 65 (T): HA 5.260 5.260 5.025 0.235 RESID 65 (T): C 173.700 173.700 173.101 0.599 RESID 65 (T): CA 62.300 62.300 61.967 0.333 RESID 65 (T): CB 71.100 71.100 70.525 0.575 RESID 65 (T): H 8.380 8.380 8.691 -0.311 RESID 66 (F): N 123.400 123.400 125.200 -1.800 RESID 66 (F): HA 4.830 4.830 4.897 -0.067 RESID 66 (F): C 174.200 174.200 172.863 1.337 RESID 66 (F): CA 58.100 58.100 55.643 2.457 RESID 66 (F): CB 45.600 45.600 41.563 4.037 RESID 66 (F): H 9.590 9.590 9.257 0.333 RESID 67 (K): N 119.700 119.700 125.925 -6.225 RESID 67 (K): HA 5.520 5.520 4.673 0.847 RESID 67 (K): C 176.500 176.500 176.018 0.482 RESID 67 (K): CA 55.500 55.500 53.226 2.274 RESID 67 (K): CB 37.300 37.300 35.706 1.594 RESID 67 (K): H 8.880 8.880 9.092 -0.212 RESID 68 (K): N 129.100 129.100 124.287 4.813 RESID 68 (K): HA 4.880 4.880 4.636 0.244 RESID 68 (K): C 177.400 177.400 176.442 0.958 RESID 68 (K): CA 58.700 58.700 57.431 1.269 RESID 68 (K): CB 35.300 35.300 32.770 2.530 RESID 68 (K): H 8.850 8.850 8.199 0.651 RESID 69 (T): N 118.500 118.500 119.050 -0.550 RESID 69 (T): HA 4.710 4.710 4.563 0.147 RESID 69 (T): C 174.600 174.600 174.987 -0.387 RESID 69 (T): CA 61.900 61.900 60.043 1.857 RESID 69 (T): CB 70.800 70.800 69.861 0.939 RESID 69 (T): H 8.720 8.720 8.473 0.247 RESID 70 (S): N 111.800 111.800 118.679 -6.879 RESID 70 (S): HA 4.420 4.420 4.565 -0.145 RESID 70 (S): C 174.500 174.500 174.387 0.113 RESID 70 (S): CA 59.300 59.300 57.842 1.458 RESID 70 (S): CB 64.400 64.400 61.897 2.503 RESID 70 (S): H 8.350 8.350 8.690 -0.340 RESID 71 (D): N 121.100 121.100 123.203 -2.103 RESID 71 (D): HA 4.380 4.380 4.515 -0.135 RESID 71 (D): C 175.600 175.600 176.191 -0.591 RESID 71 (D): CA 56.100 56.100 56.342 -0.242 RESID 71 (D): CB 43.000 43.000 41.740 1.260 RESID 71 (D): H 7.960 7.960 8.235 -0.275 RESID 72 (D): N 121.000 121.000 119.025 1.975 RESID 72 (D): HA 4.450 4.450 4.710 -0.260 RESID 72 (D): C 175.900 175.900 175.518 0.382 RESID 72 (D): CA 56.100 56.100 54.339 1.761 RESID 72 (D): CB 42.100 42.100 41.435 0.665 RESID 72 (D): H 8.500 8.500 8.156 0.344 RESID 73 (G): N 109.100 109.100 114.914 -5.814 RESID 73 (G): C 172.800 172.800 174.879 -2.079 RESID 73 (G): CA 45.500 45.500 46.329 -0.829 RESID 73 (G): H 8.200 8.200 8.678 -0.478 RESID 74 (E): N 123.300 123.300 126.182 -2.882 RESID 74 (E): HA 4.770 4.770 4.658 0.112 RESID 74 (E): C 173.600 173.600 174.560 -0.960 RESID 74 (E): CA 55.400 55.400 55.411 -0.011 RESID 74 (E): CB 30.600 30.600 29.875 0.725 RESID 74 (E): H 8.780 8.780 8.361 0.419 RESID 75 (V): N 123.500 123.500 119.898 3.602 RESID 75 (V): HA 5.040 5.040 3.691 1.349 RESID 75 (V): C 174.100 174.100 174.504 -0.404 RESID 75 (V): CA 62.500 62.500 60.291 2.209 RESID 75 (V): CB 34.000 34.000 35.317 -1.317 RESID 75 (V): H 7.870 7.870 8.037 -0.167 RESID 76 (Y): N 125.000 125.000 121.807 3.193 RESID 76 (Y): HA 5.240 5.240 4.393 0.847 RESID 76 (Y): C 174.300 174.300 174.240 0.060 RESID 76 (Y): CA 57.800 57.800 55.261 2.539 RESID 76 (Y): CB 43.700 43.700 39.058 4.642 RESID 76 (Y): H 9.360 9.360 7.536 1.824 RESID 77 (Y): N 120.500 120.500 122.557 -2.057 RESID 77 (Y): HA 5.880 5.880 5.009 0.871 RESID 77 (Y): C 174.600 174.600 174.274 0.326 RESID 77 (Y): CA 58.000 58.000 57.313 0.687 RESID 77 (Y): CB 44.600 44.600 42.798 1.802 RESID 77 (Y): H 9.480 9.480 8.759 0.721 RESID 78 (S): N 125.100 125.100 122.543 2.557 RESID 78 (S): HA 4.830 4.830 5.139 -0.309 RESID 78 (S): C 174.300 174.300 175.351 -1.051 RESID 78 (S): CA 55.600 55.600 56.796 -1.196 RESID 78 (S): CB 64.400 64.400 64.395 0.005 RESID 78 (S): H 8.570 8.570 8.443 0.127 RESID 79 (E): N 130.000 130.000 127.656 2.344 RESID 79 (E): HA 3.980 3.980 4.284 -0.304 RESID 79 (E): C 178.600 178.600 178.344 0.256 RESID 79 (E): CA 60.100 60.100 59.849 0.251 RESID 79 (E): CB 30.500 30.500 29.372 1.129 RESID 79 (E): H 8.670 8.670 9.285 -0.615 RESID 80 (E): N 118.900 118.900 118.277 0.623 RESID 80 (E): HA 4.000 4.000 4.233 -0.233 RESID 80 (E): C 177.700 177.700 177.060 0.640 RESID 80 (E): CA 60.000 60.000 58.523 1.477 RESID 80 (E): CB 30.500 30.500 29.604 0.896 RESID 80 (E): H 8.560 8.560 8.857 -0.297 RESID 81 (A): N 117.600 117.600 119.339 -1.739 RESID 81 (A): HA 4.390 4.390 4.484 -0.094 RESID 81 (A): C 176.000 176.000 176.311 -0.311 RESID 81 (A): CA 52.400 52.400 51.281 1.119 RESID 81 (A): CB 20.600 20.600 19.197 1.403 RESID 81 (A): H 7.410 7.410 7.602 -0.192 RESID 82 (K): N 118.300 118.300 117.111 1.189 RESID 82 (K): HA 3.870 3.870 3.919 -0.049 RESID 82 (K): C 175.100 175.100 174.343 0.757 RESID 82 (K): CA 57.200 57.200 57.249 -0.049 RESID 82 (K): CB 30.300 30.300 29.607 0.693 RESID 82 (K): H 7.830 7.830 7.922 -0.092 RESID 83 (K): N 118.400 118.400 119.019 -0.619 RESID 83 (K): HA 5.440 5.440 4.772 0.668 RESID 83 (K): C 172.400 172.400 174.150 -1.750 RESID 83 (K): CA 55.500 55.500 54.879 0.621 RESID 83 (K): CB 40.100 40.100 36.845 3.255 RESID 83 (K): H 7.150 7.150 7.170 -0.020 RESID 84 (K): N 130.000 130.000 125.623 4.377 RESID 84 (K): HA 5.680 5.680 4.903 0.777 RESID 84 (K): C 174.900 174.900 174.262 0.638 RESID 84 (K): CA 55.700 55.700 54.396 1.304 RESID 84 (K): CB 38.000 38.000 36.250 1.750 RESID 84 (K): H 9.540 9.540 8.822 0.718 RESID 85 (V): N 121.100 121.100 118.234 2.866 RESID 85 (V): HA 4.980 4.980 4.935 0.045 RESID 85 (V): C 173.000 173.000 174.240 -1.240 RESID 85 (V): CA 61.400 61.400 59.646 1.754 RESID 85 (V): CB 36.700 36.700 34.821 1.879 RESID 85 (V): H 9.510 9.510 8.119 1.391 RESID 86 (E): N 123.700 123.700 126.888 -3.188 RESID 86 (E): HA 5.320 5.320 4.400 0.920 RESID 86 (E): C 175.800 175.800 174.193 1.607 RESID 86 (E): CA 54.700 54.700 53.918 0.782 RESID 86 (E): CB 34.200 34.200 33.581 0.619 RESID 86 (E): H 8.830 8.830 8.900 -0.070 RESID 87 (V): N 125.400 125.400 128.242 -2.842 RESID 87 (V): HA 4.170 4.170 4.194 -0.024 RESID 87 (V): C 176.000 176.000 175.366 0.634 RESID 87 (V): CA 63.500 63.500 62.396 1.104 RESID 87 (V): CB 32.000 32.000 32.199 -0.199 RESID 87 (V): H 8.760 8.760 8.700 0.060 RESID 88 (L): N 128.000 128.000 129.420 -1.420 RESID 88 (L): HA 4.390 4.390 4.429 -0.040 RESID 88 (L): C 177.200 177.200 177.574 -0.374 RESID 88 (L): CA 57.000 57.000 55.581 1.419 RESID 88 (L): CB 44.200 44.200 41.553 2.647 RESID 88 (L): H 8.990 8.990 8.676 0.314 RESID 89 (D): N 113.900 113.900 119.930 -6.030 RESID 89 (D): HA 4.780 4.780 4.887 -0.107 RESID 89 (D): C 173.900 173.900 174.199 -0.299 RESID 89 (D): CA 55.900 55.900 53.522 2.378 RESID 89 (D): CB 46.600 46.600 43.839 2.761 RESID 89 (D): H 7.140 7.140 7.767 -0.627 RESID 90 (T): N 119.500 119.500 119.053 0.447 RESID 90 (T): HA 3.800 3.800 4.400 -0.600 RESID 90 (T): C 169.800 169.800 173.413 -3.613 RESID 90 (T): CA 61.500 61.500 61.278 0.222 RESID 90 (T): CB 69.200 69.200 70.582 -1.382 RESID 90 (T): H 8.070 8.070 8.338 -0.268 RESID 91 (D): N 122.400 122.400 128.945 -6.545 RESID 91 (D): HA 4.850 4.850 4.400 0.450 RESID 91 (D): C 176.800 176.800 177.040 -0.240 RESID 91 (D): CA 53.900 53.900 54.660 -0.760 RESID 91 (D): CB 41.900 41.900 40.937 0.963 RESID 91 (D): H 6.790 6.790 8.877 -2.087 RESID 92 (Y): N 115.100 115.100 114.035 1.065 RESID 92 (Y): HA 3.510 3.510 3.878 -0.368 RESID 92 (Y): C 173.900 173.900 174.508 -0.608 RESID 92 (Y): CA 62.300 62.300 59.643 2.657 RESID 92 (Y): CB 36.600 36.600 36.577 0.023 RESID 92 (Y): H 9.420 9.420 8.132 1.288 RESID 93 (K): N 112.300 112.300 115.990 -3.690 RESID 93 (K): HA 4.670 4.670 4.387 0.283 RESID 93 (K): C 175.600 175.600 175.632 -0.032 RESID 93 (K): CA 59.500 59.500 56.904 2.595 RESID 93 (K): CB 37.800 37.800 33.421 4.379 RESID 93 (K): H 8.080 8.080 8.185 -0.105 RESID 94 (S): N 120.300 120.300 112.053 8.247 RESID 94 (S): HA 4.820 4.820 4.512 0.308 RESID 94 (S): CA 61.200 61.200 59.040 2.160 RESID 94 (S): CB 68.800 68.800 64.042 4.758 RESID 94 (S): H 11.420 11.420 7.652 3.768 RESID 95 (Y): N 122.700 122.700 115.092 7.608 RESID 95 (Y): HA 6.150 6.150 5.194 0.956 RESID 95 (Y): C 173.500 173.500 173.095 0.405 RESID 95 (Y): CA 58.600 58.600 56.111 2.489 RESID 95 (Y): CB 42.600 42.600 40.984 1.616 RESID 95 (Y): H 8.490 8.490 7.150 1.340 RESID 96 (A): N 120.900 120.900 120.300 0.600 RESID 96 (A): HA 4.550 4.550 4.670 -0.120 RESID 96 (A): C 174.700 174.700 174.994 -0.294 RESID 96 (A): CA 53.500 53.500 51.764 1.736 RESID 96 (A): CB 23.700 23.700 22.384 1.316 RESID 96 (A): H 9.010 9.010 8.335 0.675 RESID 97 (V): N 121.700 121.700 122.130 -0.430 RESID 97 (V): HA 5.020 5.020 5.334 -0.314 RESID 97 (V): C 174.300 174.300 174.953 -0.653 RESID 97 (V): CA 63.200 63.200 61.119 2.081 RESID 97 (V): CB 33.600 33.600 33.222 0.378 RESID 97 (V): H 9.310 9.310 8.752 0.558 RESID 98 (I): N 129.600 129.600 126.081 3.519 RESID 98 (I): HA 5.050 5.050 4.709 0.341 RESID 98 (I): C 174.000 174.000 174.037 -0.037 RESID 98 (I): CA 59.200 59.200 60.021 -0.821 RESID 98 (I): CB 42.700 42.700 42.561 0.139 RESID 98 (I): H 9.550 9.550 8.197 1.353 RESID 99 (Y): N 128.100 128.100 127.130 0.970 RESID 99 (Y): HA 5.260 5.260 4.785 0.475 RESID 99 (Y): C 173.700 173.700 173.968 -0.268 RESID 99 (Y): CA 57.700 57.700 57.019 0.681 RESID 99 (Y): CB 42.200 42.200 39.885 2.315 RESID 99 (Y): H 9.550 9.550 9.131 0.419 RESID 100 (A): N 134.400 134.400 131.250 3.150 RESID 100 (A): HA 5.720 5.720 5.295 0.425 RESID 100 (A): C 175.500 175.500 175.645 -0.145 RESID 100 (A): CA 51.400 51.400 49.963 1.437 RESID 100 (A): CB 24.900 24.900 21.677 3.223 RESID 100 (A): H 9.610 9.610 8.914 0.696 RESID 101 (T): N 116.200 116.200 113.453 2.747 RESID 101 (T): HA 5.450 5.450 4.764 0.686 RESID 101 (T): C 173.600 173.600 172.894 0.706 RESID 101 (T): CA 62.000 62.000 61.035 0.965 RESID 101 (T): CB 73.100 73.100 71.760 1.340 RESID 101 (T): H 9.430 9.430 8.925 0.505 RESID 102 (R): N 125.700 125.700 126.624 -0.924 RESID 102 (R): HA 5.210 5.210 4.949 0.261 RESID 102 (R): C 173.900 173.900 173.683 0.217 RESID 102 (R): CA 55.500 55.500 54.738 0.762 RESID 102 (R): CB 36.100 36.100 33.767 2.333 RESID 102 (R): H 8.970 8.970 8.111 0.859 RESID 103 (V): N 122.100 122.100 125.835 -3.735 RESID 103 (V): HA 4.770 4.770 4.607 0.163 RESID 103 (V): C 175.700 175.700 174.664 1.036 RESID 103 (V): CA 62.400 62.400 59.793 2.607 RESID 103 (V): CB 33.400 33.400 33.830 -0.430 RESID 103 (V): H 7.870 7.870 8.058 -0.188 RESID 104 (K): N 130.100 130.100 128.894 1.206 RESID 104 (K): HA 4.460 4.460 4.560 -0.100 RESID 104 (K): C 175.400 175.400 175.574 -0.174 RESID 104 (K): CA 56.000 56.000 54.219 1.781 RESID 104 (K): CB 36.400 36.400 34.524 1.876 RESID 104 (K): H 8.980 8.980 8.675 0.305 RESID 106 (G): N 136.200 136.200 113.222 22.978 RESID 106 (G): CA 46.400 46.400 44.916 1.484 RESID 106 (G): H 8.330 8.330 8.746 -0.416 RESID 107 (R): N 121.300 121.300 121.037 0.263 RESID 107 (R): HA 4.670 4.670 4.739 -0.069 RESID 107 (R): C 174.500 174.500 174.365 0.135 RESID 107 (R): CA 55.400 55.400 55.062 0.338 RESID 107 (R): CB 33.200 33.200 32.924 0.276 RESID 107 (R): H 7.880 7.880 8.032 -0.152 RESID 108 (T): N 118.800 118.800 118.764 0.036 RESID 108 (T): HA 4.490 4.490 4.566 -0.076 RESID 108 (T): C 173.400 173.400 173.532 -0.132 RESID 108 (T): CA 64.100 64.100 61.560 2.540 RESID 108 (T): CB 69.800 69.800 70.688 -0.888 RESID 108 (T): H 8.650 8.650 8.353 0.297 RESID 109 (L): N 128.900 128.900 122.917 5.983 RESID 109 (L): HA 4.730 4.730 4.738 -0.008 RESID 109 (L): C 175.700 175.700 174.550 1.150 RESID 109 (L): CA 54.300 54.300 54.663 -0.363 RESID 109 (L): CB 46.500 46.500 46.320 0.180 RESID 109 (L): H 9.220 9.220 8.112 1.108 RESID 110 (H): N 116.200 116.200 117.845 -1.645 RESID 110 (H): HA 6.040 6.040 5.165 0.875 RESID 110 (H): C 175.300 175.300 173.549 1.751 RESID 110 (H): CA 55.300 55.300 54.333 0.967 RESID 110 (H): CB 34.500 34.500 32.346 2.155 RESID 110 (H): H 8.490 8.490 7.937 0.553 RESID 111 (M): N 123.400 123.400 117.261 6.139 RESID 111 (M): HA 4.550 4.550 4.869 -0.319 RESID 111 (M): C 174.000 174.000 173.417 0.583 RESID 111 (M): CA 56.600 56.600 54.709 1.891 RESID 111 (M): CB 37.800 37.800 36.817 0.983 RESID 111 (M): H 9.090 9.090 9.015 0.075 RESID 112 (M): N 122.900 122.900 120.389 2.511 RESID 112 (M): HA 5.670 5.670 5.361 0.309 RESID 112 (M): C 175.400 175.400 174.688 0.712 RESID 112 (M): CA 55.100 55.100 53.914 1.186 RESID 112 (M): CB 37.200 37.200 36.879 0.321 RESID 112 (M): H 9.120 9.120 8.398 0.722 RESID 113 (R): N 119.500 119.500 120.324 -0.824 RESID 113 (R): HA 5.050 5.050 4.831 0.219 RESID 113 (R): C 173.800 173.800 173.817 -0.017 RESID 113 (R): CA 56.000 56.000 54.799 1.201 RESID 113 (R): CB 38.600 38.600 34.932 3.668 RESID 113 (R): H 9.390 9.390 8.413 0.977 RESID 114 (L): N 124.400 124.400 122.067 2.333 RESID 114 (L): HA 5.030 5.030 5.022 0.008 RESID 114 (L): C 174.200 174.200 174.595 -0.395 RESID 114 (L): CA 54.100 54.100 53.062 1.038 RESID 114 (L): CB 43.900 43.900 44.617 -0.717 RESID 114 (L): H 8.020 8.020 7.670 0.350 RESID 115 (Y): N 126.000 126.000 125.181 0.819 RESID 115 (Y): HA 5.800 5.800 5.794 0.006 RESID 115 (Y): C 176.500 176.500 175.942 0.558 RESID 115 (Y): CA 58.000 58.000 56.159 1.841 RESID 115 (Y): CB 42.900 42.900 41.702 1.198 RESID 115 (Y): H 9.540 9.540 9.235 0.305 RESID 116 (S): N 113.200 113.200 115.031 -1.831 RESID 116 (S): HA 5.840 5.840 5.276 0.564 RESID 116 (S): C 175.400 175.400 174.344 1.056 RESID 116 (S): CA 56.600 56.600 56.470 0.130 RESID 116 (S): CB 67.700 67.700 65.626 2.074 RESID 116 (S): H 9.930 9.930 8.369 1.561 RESID 117 (R): N 130.500 130.500 126.031 4.469 RESID 117 (R): HA 3.680 3.680 4.241 -0.561 RESID 117 (R): C 175.400 175.400 175.863 -0.463 RESID 117 (R): CA 58.300 58.300 56.431 1.869 RESID 117 (R): CB 32.500 32.500 30.706 1.794 RESID 117 (R): H 8.350 8.350 8.928 -0.578 RESID 118 (S): N 111.300 111.300 112.442 -1.142 RESID 118 (S): HA 4.990 4.990 4.865 0.125 RESID 118 (S): C 173.400 173.400 172.930 0.470 RESID 118 (S): CA 54.800 54.800 54.678 0.122 RESID 118 (S): CB 65.800 65.800 64.999 0.801 RESID 118 (S): H 7.980 7.980 7.505 0.475 RESID 119 (P): HA 3.970 3.970 4.037 -0.067 RESID 119 (P): C 175.500 175.500 176.282 -0.782 RESID 119 (P): CA 65.100 65.100 64.577 0.523 RESID 119 (P): CB 32.200 32.200 31.804 0.396 RESID 120 (E): N 117.500 117.500 115.980 1.520 RESID 120 (E): HA 4.260 4.260 4.399 -0.139 RESID 120 (E): C 174.500 174.500 175.690 -1.190 RESID 120 (E): CA 55.800 55.800 55.382 0.418 RESID 120 (E): CB 29.700 29.700 31.223 -1.523 RESID 120 (E): H 7.410 7.410 7.441 -0.031 RESID 121 (V): N 124.900 124.900 119.570 5.330 RESID 121 (V): HA 4.140 4.140 4.191 -0.051 RESID 121 (V): C 174.400 174.400 175.709 -1.309 RESID 121 (V): CA 61.700 61.700 61.142 0.558 RESID 121 (V): CB 34.100 34.100 33.174 0.926 RESID 121 (V): H 7.900 7.900 8.337 -0.437 RESID 122 (S): N 124.500 124.500 123.578 0.922 RESID 122 (S): HA 4.750 4.750 4.636 0.114 RESID 122 (S): CA 57.300 57.300 55.326 1.974 RESID 122 (S): CB 64.500 64.500 63.753 0.747 RESID 122 (S): H 8.680 8.680 8.437 0.243 RESID 123 (P): C 175.600 175.600 177.194 -1.594 RESID 123 (P): CA 65.900 65.900 65.556 0.344 RESID 124 (A): N 120.100 120.100 118.202 1.898 RESID 124 (A): HA 4.070 4.070 4.135 -0.065 RESID 124 (A): C 179.900 179.900 179.030 0.870 RESID 124 (A): CA 55.800 55.800 54.280 1.520 RESID 124 (A): CB 19.100 19.100 18.089 1.011 RESID 124 (A): H 8.030 8.030 7.675 0.355 RESID 125 (A): N 121.100 121.100 121.443 -0.343 RESID 125 (A): HA 3.430 3.430 3.103 0.327 RESID 125 (A): C 179.200 179.200 179.642 -0.442 RESID 125 (A): CA 55.600 55.600 54.710 0.890 RESID 125 (A): CB 19.200 19.200 17.978 1.222 RESID 125 (A): H 7.510 7.510 8.187 -0.677 RESID 126 (T): N 113.200 113.200 113.789 -0.589 RESID 126 (T): HA 4.150 4.150 4.088 0.062 RESID 126 (T): C 176.100 176.100 176.114 -0.014 RESID 126 (T): CA 68.900 68.900 65.748 3.152 RESID 126 (T): CB 67.700 67.700 68.418 -0.718 RESID 126 (T): H 7.820 7.820 7.684 0.136 RESID 127 (A): N 123.100 123.100 124.871 -1.771 RESID 127 (A): HA 4.080 4.080 4.097 -0.017 RESID 127 (A): C 181.100 181.100 178.952 2.148 RESID 127 (A): CA 56.200 56.200 54.999 1.201 RESID 127 (A): CB 18.700 18.700 18.387 0.313 RESID 127 (A): H 7.900 7.900 7.439 0.461 RESID 128 (I): N 120.900 120.900 119.917 0.983 RESID 128 (I): HA 3.740 3.740 3.781 -0.041 RESID 128 (I): C 177.300 177.300 177.049 0.251 RESID 128 (I): CA 65.600 65.600 63.520 2.080 RESID 128 (I): CB 39.400 39.400 36.908 2.491 RESID 128 (I): H 7.640 7.640 8.284 -0.644 RESID 129 (F): N 120.300 120.300 119.900 0.400 RESID 129 (F): HA 4.010 4.010 4.043 -0.033 RESID 129 (F): C 176.100 176.100 176.981 -0.881 RESID 129 (F): CA 63.300 63.300 61.722 1.578 RESID 129 (F): CB 40.900 40.900 38.599 2.301 RESID 129 (F): H 8.250 8.250 7.681 0.569 RESID 130 (R): N 116.300 116.300 118.506 -2.206 RESID 130 (R): HA 3.560 3.560 3.610 -0.050 RESID 130 (R): C 179.400 179.400 178.290 1.110 RESID 130 (R): CA 61.100 61.100 59.294 1.806 RESID 130 (R): CB 30.600 30.600 30.057 0.543 RESID 130 (R): H 8.650 8.650 7.434 1.216 RESID 131 (K): N 122.200 122.200 120.265 1.935 RESID 131 (K): HA 4.030 4.030 3.915 0.115 RESID 131 (K): C 179.300 179.300 179.027 0.273 RESID 131 (K): CA 60.500 60.500 59.346 1.153 RESID 131 (K): CB 33.200 33.200 31.950 1.250 RESID 131 (K): H 8.020 8.020 7.875 0.145 RESID 132 (L): N 120.300 120.300 118.734 1.566 RESID 132 (L): HA 3.930 3.930 3.938 -0.008 RESID 132 (L): C 179.600 179.600 178.870 0.730 RESID 132 (L): CA 58.600 58.600 57.373 1.227 RESID 132 (L): CB 42.500 42.500 41.311 1.189 RESID 132 (L): H 8.450 8.450 7.561 0.889 RESID 133 (A): N 122.400 122.400 120.344 2.056 RESID 133 (A): HA 3.970 3.970 3.666 0.304 RESID 133 (A): C 180.400 180.400 179.256 1.144 RESID 133 (A): CA 56.000 56.000 54.443 1.557 RESID 133 (A): CB 16.900 16.900 17.029 -0.129 RESID 133 (A): H 8.750 8.750 7.471 1.279 RESID 134 (G): N 107.400 107.400 105.235 2.165 RESID 134 (G): C 178.200 178.200 176.508 1.692 RESID 134 (G): CA 48.100 48.100 46.640 1.460 RESID 134 (G): H 8.130 8.130 8.270 -0.140 RESID 135 (E): N 121.900 121.900 119.659 2.241 RESID 135 (E): HA 4.050 4.050 4.113 -0.063 RESID 135 (E): C 177.400 177.400 177.403 -0.003 RESID 135 (E): CA 59.300 59.300 57.778 1.522 RESID 135 (E): CB 30.400 30.400 29.450 0.950 RESID 135 (E): H 7.730 7.730 7.622 0.108 RESID 136 (R): N 118.000 118.000 117.999 0.001 RESID 136 (R): HA 4.150 4.150 4.421 -0.271 RESID 136 (R): C 173.500 173.500 175.362 -1.862 RESID 136 (R): CA 55.800 55.800 55.496 0.304 RESID 136 (R): CB 28.900 28.900 30.564 -1.664 RESID 136 (R): H 7.130 7.130 7.287 -0.157 RESID 137 (N): N 109.600 109.600 116.085 -6.485 RESID 137 (N): HA 4.150 4.150 4.439 -0.289 RESID 137 (N): C 174.200 174.200 175.000 -0.800 RESID 137 (N): CA 56.000 56.000 54.616 1.384 RESID 137 (N): CB 37.200 37.200 36.353 0.847 RESID 137 (N): H 7.560 7.560 8.188 -0.628 RESID 138 (Y): N 118.600 118.600 117.813 0.787 RESID 138 (Y): HA 5.290 5.290 4.628 0.662 RESID 138 (Y): C 175.900 175.900 175.065 0.835 RESID 138 (Y): CA 57.700 57.700 57.025 0.675 RESID 138 (Y): CB 37.600 37.600 39.166 -1.567 RESID 138 (Y): H 8.020 8.020 7.969 0.051 RESID 139 (T): N 115.000 115.000 110.478 4.522 RESID 139 (T): HA 4.420 4.420 4.106 0.314 RESID 139 (T): C 175.500 175.500 174.756 0.744 RESID 139 (T): CA 61.400 61.400 59.116 2.284 RESID 139 (T): CB 71.400 71.400 72.640 -1.240 RESID 139 (T): H 7.740 7.740 7.635 0.105 RESID 140 (D): N 117.900 117.900 122.811 -4.911 RESID 140 (D): HA 4.260 4.260 4.070 0.190 RESID 140 (D): C 178.400 178.400 178.240 0.160 RESID 140 (D): CA 59.000 59.000 57.583 1.417 RESID 140 (D): CB 41.800 41.800 40.684 1.116 RESID 140 (D): H 8.630 8.630 8.663 -0.033 RESID 141 (E): N 116.800 116.800 117.291 -0.491 RESID 141 (E): HA 4.270 4.270 4.051 0.219 RESID 141 (E): C 176.200 176.200 177.564 -1.364 RESID 141 (E): CA 59.100 59.100 58.318 0.782 RESID 141 (E): CB 30.100 30.100 29.151 0.949 RESID 141 (E): H 8.500 8.500 8.586 -0.086 RESID 142 (M): N 117.400 117.400 116.888 0.512 RESID 142 (M): HA 4.490 4.490 4.378 0.112 RESID 142 (M): C 172.900 172.900 175.079 -2.179 RESID 142 (M): CA 57.100 57.100 57.051 0.049 RESID 142 (M): CB 33.400 33.400 34.164 -0.764 RESID 142 (M): H 7.960 7.960 7.693 0.267 RESID 143 (V): N 116.800 116.800 117.893 -1.093 RESID 143 (V): HA 4.790 4.790 5.033 -0.243 RESID 143 (V): C 175.600 175.600 174.199 1.401 RESID 143 (V): CA 62.200 62.200 60.242 1.958 RESID 143 (V): CB 34.500 34.500 35.137 -0.637 RESID 143 (V): H 7.120 7.120 7.419 -0.299 RESID 144 (A): N 131.000 131.000 131.776 -0.776 RESID 144 (A): HA 4.810 4.810 4.875 -0.065 RESID 144 (A): C 175.800 175.800 176.100 -0.300 RESID 144 (A): CA 51.500 51.500 50.497 1.003 RESID 144 (A): CB 22.600 22.600 21.975 0.625 RESID 144 (A): H 9.600 9.600 9.091 0.509 RESID 145 (M): N 122.400 122.400 121.930 0.470 RESID 145 (M): HA 4.890 4.890 4.526 0.364 RESID 145 (M): C 176.900 176.900 175.873 1.027 RESID 145 (M): CA 54.000 54.000 54.573 -0.573 RESID 145 (M): CB 30.100 30.100 33.293 -3.193 RESID 145 (M): H 8.630 8.630 8.686 -0.056 RESID 146 (L): N 125.400 125.400 123.754 1.646 RESID 146 (L): HA 4.540 4.540 4.810 -0.270 RESID 146 (L): C 174.500 174.500 174.826 -0.326 RESID 146 (L): CA 53.900 53.900 52.153 1.747 RESID 146 (L): CB 42.800 42.800 42.446 0.354 RESID 146 (L): H 7.880 7.880 8.148 -0.268 RESID 147 (P): HA 4.580 4.580 4.712 -0.132 RESID 147 (P): C 176.200 176.200 177.066 -0.866 RESID 147 (P): CA 63.300 63.300 62.139 1.161 RESID 147 (P): CB 33.600 33.600 33.020 0.580 RESID 148 (R): N 120.700 120.700 116.489 4.211 RESID 148 (R): HA 4.270 4.270 4.034 0.236 RESID 148 (R): C 175.500 175.500 175.998 -0.498 RESID 148 (R): CA 58.300 58.300 57.657 0.643 RESID 148 (R): CB 32.400 32.400 29.634 2.766 RESID 148 (R): H 8.540 8.540 8.469 0.071 RESID 149 (Q): N 115.000 115.000 121.561 -6.561 RESID 149 (Q): HA 4.720 4.720 4.197 0.523 RESID 149 (Q): C 174.300 174.300 174.749 -0.449 RESID 149 (Q): CA 55.900 55.900 56.798 -0.898 RESID 149 (Q): CB 29.700 29.700 29.241 0.459 RESID 149 (Q): H 7.770 7.770 8.016 -0.246 RESID 150 (E): N 117.800 117.800 122.289 -4.489 RESID 150 (E): HA 4.470 4.470 4.638 -0.168 RESID 150 (E): C 175.800 175.800 175.002 0.798 RESID 150 (E): CA 56.300 56.300 54.811 1.489 RESID 150 (E): CB 32.400 32.400 32.138 0.262 RESID 150 (E): H 8.570 8.570 8.559 0.011 RESID 151 (E): N 119.200 119.200 122.321 -3.121 RESID 151 (E): HA 4.260 4.260 4.468 -0.208 RESID 151 (E): C 176.000 176.000 175.924 0.076 RESID 151 (E): CA 59.500 59.500 56.327 3.173 RESID 151 (E): CB 32.200 32.200 30.414 1.786 RESID 151 (E): H 8.000 8.000 8.600 -0.600 RESID 152 (C): N 122.100 122.100 118.653 3.447 RESID 152 (C): HA 5.140 5.140 4.529 0.611 RESID 152 (C): C 172.800 172.800 173.307 -0.507 RESID 152 (C): CA 54.000 54.000 59.289 -5.289 RESID 152 (C): CB 34.900 34.900 28.442 6.457 RESID 152 (C): H 9.620 9.620 8.312 1.308 RESID 153 (T): N 118.000 118.000 113.337 4.663 RESID 153 (T): HA 4.860 4.860 4.540 0.320 RESID 153 (T): C 173.000 173.000 173.347 -0.347 RESID 153 (T): CA 59.800 59.800 60.379 -0.579 RESID 153 (T): CB 72.500 72.500 70.942 1.558 RESID 153 (T): H 8.490 8.490 8.004 0.486 RESID 154 (V): N 114.900 114.900 119.409 -4.509 RESID 154 (V): HA 4.120 4.120 4.204 -0.084 RESID 154 (V): C 175.500 175.500 175.400 0.100 RESID 154 (V): CA 62.000 62.000 62.139 -0.139 RESID 154 (V): CB 33.100 33.100 32.486 0.614 RESID 154 (V): H 6.920 6.920 8.047 -1.127 RESID 155 (D): N 124.100 124.100 125.131 -1.031 RESID 155 (D): HA 4.490 4.490 4.632 -0.142 RESID 155 (D): C 175.800 175.800 176.973 -1.173 RESID 155 (D): CA 55.700 55.700 54.478 1.222 RESID 155 (D): CB 42.300 42.300 41.013 1.288 RESID 155 (D): H 8.390 8.390 8.398 -0.008 RESID 156 (E): N 121.000 121.000 122.577 -1.577 RESID 156 (E): HA 4.170 4.170 4.171 -0.001 RESID 156 (E): C 175.400 175.400 176.815 -1.415 RESID 156 (E): CA 57.500 57.500 57.293 0.207 RESID 156 (E): CB 31.400 31.400 29.940 1.460 RESID 156 (E): H 8.450 8.450 8.551 -0.101 N HA C CA CB H RESID 5 (D): 3.852 0.021 -0.195 0.205 1.928 0.054 RESID 6 (R): 4.163 ----- -0.611 0.388 0.656 0.467 RESID 7 (S): 0.589 ----- ----- 1.350 1.314 -0.350 RESID 8 (E): 0.471 0.236 -0.612 -0.010 1.188 0.408 RESID 9 (I): -5.496 0.380 0.029 1.643 1.105 -0.076 RESID 10 (A): -1.361 -0.487 -0.004 -0.349 1.395 -1.060 RESID 11 (G): -2.849 ----- 0.011 0.209 ----- 0.295 RESID 12 (K): 0.452 -0.185 1.058 1.978 0.187 0.653 RESID 13 (W): -1.020 -0.329 -1.286 1.752 4.242 -0.295 RESID 14 (Y): -5.026 0.168 0.731 1.268 1.162 0.567 RESID 15 (V): -0.707 0.390 0.485 0.942 -0.327 0.252 RESID 16 (V): -7.996 0.217 1.903 0.858 -0.734 -0.007 RESID 17 (A): 1.584 0.017 -1.355 3.557 2.143 0.421 RESID 18 (L): -2.212 0.078 1.831 -0.676 2.536 0.511 RESID 19 (A): -3.878 -0.268 -1.231 1.818 0.582 -0.340 RESID 20 (S): -1.747 -1.026 -1.894 0.103 -0.549 -0.944 RESID 21 (N): -0.495 0.281 1.207 -0.008 0.016 -0.581 RESID 22 (T): -7.126 -0.018 -0.365 0.283 3.008 0.471 RESID 23 (E): -3.888 0.899 1.284 1.552 0.929 0.689 RESID 24 (F): -1.141 -0.223 -0.638 2.280 2.070 0.693 RESID 25 (F): 0.487 0.322 -0.967 0.691 1.648 -0.515 RESID 26 (L): -0.955 -0.267 0.288 0.752 0.996 0.683 RESID 27 (R): -2.550 0.104 0.596 0.221 1.758 -0.086 RESID 28 (E): -0.943 0.155 -0.907 -1.516 1.261 -0.204 RESID 29 (K): 1.644 0.022 -1.015 1.423 -0.427 -0.628 RESID 30 (D): 0.901 -0.017 0.152 0.879 0.154 0.580 RESID 31 (K): 0.866 0.072 0.948 0.359 0.809 0.334 RESID 32 (M): 2.156 0.179 0.808 1.492 -0.327 -0.310 RESID 33 (K): 3.341 0.170 -2.153 0.876 4.848 0.329 RESID 34 (M): -2.637 -0.142 -1.580 3.214 2.466 0.519 RESID 35 (A): -1.897 0.215 0.371 0.703 1.531 -1.388 RESID 36 (M): 2.226 -0.175 -1.959 3.622 3.162 0.071 RESID 37 (A): 1.134 0.599 0.233 -0.492 1.752 -0.190 RESID 38 (R): 0.711 0.295 1.028 0.115 0.520 1.255 RESID 39 (I): 1.402 0.001 0.864 1.652 0.626 0.414 RESID 40 (S): 0.214 0.069 ----- 1.659 0.384 0.327 RESID 41 (F): -0.370 0.018 -0.344 2.330 3.162 0.354 RESID 42 (L): 0.866 0.507 -1.357 -0.806 1.466 0.560 RESID 43 (G): 5.511 ----- -0.626 0.861 ----- 0.390 RESID 44 (E): 0.846 -0.141 0.695 0.996 1.146 0.173 RESID 45 (D): 0.684 0.059 -0.185 1.238 1.945 0.123 RESID 46 (E): -0.914 0.563 0.365 0.863 1.429 -0.051 RESID 47 (L): 1.930 -0.352 -0.927 2.235 -0.177 0.413 RESID 48 (K): 1.326 0.182 -0.347 0.585 1.099 0.442 RESID 49 (V): -0.053 -0.266 -0.326 1.325 -0.352 -0.253 RESID 50 (S): 1.482 -0.022 ----- 1.275 0.076 -0.082 RESID 51 (Y): -1.158 0.061 3.414 2.202 1.924 0.569 RESID 52 (A): -1.258 0.247 -0.219 2.395 0.372 -0.574 RESID 53 (V): -0.409 0.221 0.296 0.973 1.805 1.277 RESID 54 (P): ----- 0.147 ----- 2.418 0.436 ----- RESID 55 (K): -0.637 0.164 ----- 0.508 -0.455 -0.335 RESID 56 (P): ----- 0.008 0.619 1.598 0.529 ----- RESID 57 (N): 1.246 -0.027 -0.399 0.916 0.086 0.124 RESID 58 (G): -1.494 ----- -1.046 1.839 ----- -0.266 RESID 60 (R): 8.854 -0.114 -0.135 1.217 -0.164 0.808 RESID 61 (K): -0.644 0.560 0.869 1.053 0.927 0.019 RESID 62 (W): -3.522 -0.142 -2.100 1.742 0.308 0.102 RESID 63 (E): -4.246 0.609 -0.143 -0.028 1.664 -0.091 RESID 64 (T): -3.776 -0.321 -1.546 1.097 -0.175 -0.463 RESID 65 (T): -1.564 0.235 0.599 0.333 0.575 -0.311 RESID 66 (F): -1.800 -0.067 1.337 2.457 4.037 0.333 RESID 67 (K): -6.225 0.847 0.482 2.274 1.594 -0.212 RESID 68 (K): 4.813 0.244 0.958 1.269 2.530 0.651 RESID 69 (T): -0.550 0.147 -0.387 1.857 0.939 0.247 RESID 70 (S): -6.879 -0.145 0.113 1.458 2.503 -0.340 RESID 71 (D): -2.103 -0.135 -0.591 -0.242 1.260 -0.275 RESID 72 (D): 1.975 -0.260 0.382 1.761 0.665 0.344 RESID 73 (G): -5.814 ----- -2.079 -0.829 ----- -0.478 RESID 74 (E): -2.882 0.112 -0.960 -0.011 0.725 0.419 RESID 75 (V): 3.602 1.349 -0.404 2.209 -1.317 -0.167 RESID 76 (Y): 3.193 0.847 0.060 2.539 4.642 1.824 RESID 77 (Y): -2.057 0.871 0.326 0.687 1.802 0.721 RESID 78 (S): 2.557 -0.309 -1.051 -1.196 0.005 0.127 RESID 79 (E): 2.344 -0.304 0.256 0.251 1.129 -0.615 RESID 80 (E): 0.623 -0.233 0.640 1.477 0.896 -0.297 RESID 81 (A): -1.739 -0.094 -0.311 1.119 1.403 -0.192 RESID 82 (K): 1.189 -0.049 0.757 -0.049 0.693 -0.092 RESID 83 (K): -0.619 0.668 -1.750 0.621 3.255 -0.020 RESID 84 (K): 4.377 0.777 0.638 1.304 1.750 0.718 RESID 85 (V): 2.866 0.045 -1.240 1.754 1.879 1.391 RESID 86 (E): -3.188 0.920 1.607 0.782 0.619 -0.070 RESID 87 (V): -2.842 -0.024 0.634 1.104 -0.199 0.060 RESID 88 (L): -1.420 -0.040 -0.374 1.419 2.647 0.314 RESID 89 (D): -6.030 -0.107 -0.299 2.378 2.761 -0.627 RESID 90 (T): 0.447 -0.600 -3.613 0.222 -1.382 -0.268 RESID 91 (D): -6.545 0.450 -0.240 -0.760 0.963 -2.087 RESID 92 (Y): 1.065 -0.368 -0.608 2.657 0.023 1.288 RESID 93 (K): -3.690 0.283 -0.032 2.595 4.379 -0.105 RESID 94 (S): 8.247 0.308 ----- 2.160 4.758 3.768 RESID 95 (Y): 7.608 0.956 0.405 2.489 1.616 1.340 RESID 96 (A): 0.600 -0.120 -0.294 1.736 1.316 0.675 RESID 97 (V): -0.430 -0.314 -0.653 2.081 0.378 0.558 RESID 98 (I): 3.519 0.341 -0.037 -0.821 0.139 1.353 RESID 99 (Y): 0.970 0.475 -0.268 0.681 2.315 0.419 RESID 100 (A): 3.150 0.425 -0.145 1.437 3.223 0.696 RESID 101 (T): 2.747 0.686 0.706 0.965 1.340 0.505 RESID 102 (R): -0.924 0.261 0.217 0.762 2.333 0.859 RESID 103 (V): -3.735 0.163 1.036 2.607 -0.430 -0.188 RESID 104 (K): 1.206 -0.100 -0.174 1.781 1.876 0.305 RESID 106 (G): 22.978 ----- ----- 1.484 ----- -0.416 RESID 107 (R): 0.263 -0.069 0.135 0.338 0.276 -0.152 RESID 108 (T): 0.036 -0.076 -0.132 2.540 -0.888 0.297 RESID 109 (L): 5.983 -0.008 1.150 -0.363 0.180 1.108 RESID 110 (H): -1.645 0.875 1.751 0.967 2.155 0.553 RESID 111 (M): 6.139 -0.319 0.583 1.891 0.983 0.075 RESID 112 (M): 2.511 0.309 0.712 1.186 0.321 0.722 RESID 113 (R): -0.824 0.219 -0.017 1.201 3.668 0.977 RESID 114 (L): 2.333 0.008 -0.395 1.038 -0.717 0.350 RESID 115 (Y): 0.819 0.006 0.558 1.841 1.198 0.305 RESID 116 (S): -1.831 0.564 1.056 0.130 2.074 1.561 RESID 117 (R): 4.469 -0.561 -0.463 1.869 1.794 -0.578 RESID 118 (S): -1.142 0.125 0.470 0.122 0.801 0.475 RESID 119 (P): ----- -0.067 -0.782 0.523 0.396 ----- RESID 120 (E): 1.520 -0.139 -1.190 0.418 -1.523 -0.031 RESID 121 (V): 5.330 -0.051 -1.309 0.558 0.926 -0.437 RESID 122 (S): 0.922 0.114 ----- 1.974 0.747 0.243 RESID 123 (P): ----- ----- -1.594 0.344 ----- ----- RESID 124 (A): 1.898 -0.065 0.870 1.520 1.011 0.355 RESID 125 (A): -0.343 0.327 -0.442 0.890 1.222 -0.677 RESID 126 (T): -0.589 0.062 -0.014 3.152 -0.718 0.136 RESID 127 (A): -1.771 -0.017 2.148 1.201 0.313 0.461 RESID 128 (I): 0.983 -0.041 0.251 2.080 2.491 -0.644 RESID 129 (F): 0.400 -0.033 -0.881 1.578 2.301 0.569 RESID 130 (R): -2.206 -0.050 1.110 1.806 0.543 1.216 RESID 131 (K): 1.935 0.115 0.273 1.153 1.250 0.145 RESID 132 (L): 1.566 -0.008 0.730 1.227 1.189 0.889 RESID 133 (A): 2.056 0.304 1.144 1.557 -0.129 1.279 RESID 134 (G): 2.165 ----- 1.692 1.460 ----- -0.140 RESID 135 (E): 2.241 -0.063 -0.003 1.522 0.950 0.108 RESID 136 (R): 0.001 -0.271 -1.862 0.304 -1.664 -0.157 RESID 137 (N): -6.485 -0.289 -0.800 1.384 0.847 -0.628 RESID 138 (Y): 0.787 0.662 0.835 0.675 -1.567 0.051 RESID 139 (T): 4.522 0.314 0.744 2.284 -1.240 0.105 RESID 140 (D): -4.911 0.190 0.160 1.417 1.116 -0.033 RESID 141 (E): -0.491 0.219 -1.364 0.782 0.949 -0.086 RESID 142 (M): 0.512 0.112 -2.179 0.049 -0.764 0.267 RESID 143 (V): -1.093 -0.243 1.401 1.958 -0.637 -0.299 RESID 144 (A): -0.776 -0.065 -0.300 1.003 0.625 0.509 RESID 145 (M): 0.470 0.364 1.027 -0.573 -3.193 -0.056 RESID 146 (L): 1.646 -0.270 -0.326 1.747 0.354 -0.268 RESID 147 (P): ----- -0.132 -0.866 1.161 0.580 ----- RESID 148 (R): 4.211 0.236 -0.498 0.643 2.766 0.071 RESID 149 (Q): -6.561 0.523 -0.449 -0.898 0.459 -0.246 RESID 150 (E): -4.489 -0.168 0.798 1.489 0.262 0.011 RESID 151 (E): -3.121 -0.208 0.076 3.173 1.786 -0.600 RESID 152 (C): 3.447 0.611 -0.507 -5.289 6.457 1.308 RESID 153 (T): 4.663 0.320 -0.347 -0.579 1.558 0.486 RESID 154 (V): -4.509 -0.084 0.100 -0.139 0.614 -1.127 RESID 155 (D): -1.031 -0.142 -1.173 1.222 1.288 -0.008 RESID 156 (E): -1.577 -0.001 -1.415 0.207 1.460 -0.101 DATA CS_STAT_INFO N RMS: 3.667 ppm Count: 145 Average Difference: -0.097 +/- 3.678 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 147 Average Difference: -0.117 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 143 Average Difference: 0.067 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 151 Average Difference: -1.070 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.772 ppm Count: 144 Average Difference: -1.077 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 145 Average Difference: -0.185 +/- 0.662 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 177.267 -1.467 RESID 4 (P): CA 64.300 64.300 64.481 -0.181 RESID 4 (P): CB 33.000 33.000 31.586 1.414 RESID 5 (D): N 119.400 119.400 118.471 0.929 RESID 5 (D): HA 4.510 4.510 4.339 0.171 RESID 5 (D): C 177.100 177.100 178.279 -1.179 RESID 5 (D): CA 54.800 54.800 57.270 -2.470 RESID 5 (D): CB 42.400 42.400 40.086 2.314 RESID 5 (D): H 8.090 8.090 8.512 -0.422 RESID 6 (R): N 124.800 124.800 119.818 4.982 RESID 6 (R): C 177.300 177.300 178.152 -0.852 RESID 6 (R): CA 59.000 59.000 59.197 -0.196 RESID 6 (R): CB 30.500 30.500 29.833 0.667 RESID 6 (R): H 8.590 8.590 8.040 0.550 RESID 7 (S): N 113.800 113.800 112.779 1.021 RESID 7 (S): CA 62.400 62.400 61.406 0.994 RESID 7 (S): CB 63.800 63.800 62.648 1.152 RESID 7 (S): H 8.240 8.240 7.735 0.505 RESID 8 (E): N 120.200 120.200 119.219 0.981 RESID 8 (E): HA 4.330 4.330 4.072 0.258 RESID 8 (E): C 177.100 177.100 177.718 -0.618 RESID 8 (E): CA 58.700 58.700 58.428 0.272 RESID 8 (E): CB 30.900 30.900 29.462 1.438 RESID 8 (E): H 8.030 8.030 7.225 0.805 RESID 9 (I): N 112.800 112.800 117.851 -5.051 RESID 9 (I): HA 4.350 4.350 3.681 0.669 RESID 9 (I): C 175.000 175.000 175.195 -0.195 RESID 9 (I): CA 63.400 63.400 60.855 2.545 RESID 9 (I): CB 40.000 40.000 37.337 2.663 RESID 9 (I): H 7.530 7.530 7.256 0.274 RESID 10 (A): N 120.400 120.400 122.275 -1.875 RESID 10 (A): HA 4.070 4.070 4.549 -0.479 RESID 10 (A): C 177.500 177.500 177.085 0.415 RESID 10 (A): CA 54.000 54.000 54.093 -0.093 RESID 10 (A): CB 20.400 20.400 19.060 1.340 RESID 10 (A): H 7.410 7.410 8.126 -0.716 RESID 11 (G): N 108.300 108.300 109.514 -1.214 RESID 11 (G): C 173.700 173.700 173.261 0.439 RESID 11 (G): CA 45.300 45.300 44.865 0.435 RESID 11 (G): H 8.780 8.780 8.708 0.072 RESID 12 (K): N 122.300 122.300 121.391 0.909 RESID 12 (K): HA 4.830 4.830 4.927 -0.097 RESID 12 (K): C 175.900 175.900 174.307 1.593 RESID 12 (K): CA 58.300 58.300 56.254 2.046 RESID 12 (K): CB 35.000 35.000 34.487 0.513 RESID 12 (K): H 8.740 8.740 7.750 0.990 RESID 13 (W): N 126.000 126.000 126.615 -0.615 RESID 13 (W): HA 4.630 4.630 5.057 -0.427 RESID 13 (W): C 173.300 173.300 174.661 -1.361 RESID 13 (W): CA 57.700 57.700 56.487 1.213 RESID 13 (W): CB 35.400 35.400 32.158 3.242 RESID 13 (W): H 9.440 9.440 9.727 -0.287 RESID 14 (Y): N 118.300 118.300 122.430 -4.130 RESID 14 (Y): HA 5.050 5.050 5.114 -0.064 RESID 14 (Y): C 175.400 175.400 175.111 0.289 RESID 14 (Y): CA 58.800 58.800 56.379 2.421 RESID 14 (Y): CB 41.500 41.500 40.867 0.633 RESID 14 (Y): H 9.370 9.370 9.132 0.238 RESID 15 (V): N 124.200 124.200 123.759 0.441 RESID 15 (V): HA 4.040 4.040 3.763 0.277 RESID 15 (V): C 175.500 175.500 175.224 0.276 RESID 15 (V): CA 62.700 62.700 61.248 1.452 RESID 15 (V): CB 32.400 32.400 32.139 0.261 RESID 15 (V): H 9.000 9.000 8.627 0.373 RESID 16 (V): N 114.600 114.600 122.315 -7.715 RESID 16 (V): HA 4.650 4.650 4.439 0.211 RESID 16 (V): C 175.900 175.900 174.113 1.787 RESID 16 (V): CA 62.200 62.200 60.006 2.194 RESID 16 (V): CB 33.600 33.600 31.303 2.297 RESID 16 (V): H 8.420 8.420 8.023 0.397 RESID 17 (A): N 122.900 122.900 120.874 2.026 RESID 17 (A): HA 5.270 5.270 4.880 0.390 RESID 17 (A): C 174.200 174.200 174.892 -0.692 RESID 17 (A): CA 53.100 53.100 52.189 0.911 RESID 17 (A): CB 24.100 24.100 21.139 2.961 RESID 17 (A): H 7.590 7.590 7.222 0.368 RESID 18 (L): N 118.000 118.000 118.359 -0.359 RESID 18 (L): HA 5.440 5.440 5.682 -0.242 RESID 18 (L): C 176.100 176.100 175.175 0.925 RESID 18 (L): CA 54.000 54.000 52.226 1.774 RESID 18 (L): CB 49.800 49.800 45.535 4.265 RESID 18 (L): H 8.570 8.570 8.180 0.390 RESID 19 (A): N 120.300 120.300 119.873 0.427 RESID 19 (A): HA 5.430 5.430 5.270 0.160 RESID 19 (A): C 174.400 174.400 176.193 -1.793 RESID 19 (A): CA 52.700 52.700 51.544 1.155 RESID 19 (A): CB 23.100 23.100 22.533 0.567 RESID 19 (A): H 8.360 8.360 8.808 -0.448 RESID 20 (S): N 114.200 114.200 115.957 -1.757 RESID 20 (S): HA 3.890 3.890 4.870 -0.980 RESID 20 (S): C 170.700 170.700 172.534 -1.834 RESID 20 (S): CA 57.200 57.200 57.409 -0.209 RESID 20 (S): CB 64.200 64.200 65.402 -1.202 RESID 20 (S): H 7.450 7.450 8.904 -1.454 RESID 21 (N): N 117.500 117.500 117.020 0.480 RESID 21 (N): HA 5.220 5.220 4.727 0.493 RESID 21 (N): C 176.500 176.500 174.619 1.881 RESID 21 (N): CA 52.500 52.500 53.145 -0.645 RESID 21 (N): CB 40.300 40.300 40.587 -0.287 RESID 21 (N): H 7.980 7.980 8.534 -0.554 RESID 22 (T): N 112.100 112.100 118.361 -6.261 RESID 22 (T): HA 4.420 4.420 3.779 0.641 RESID 22 (T): C 174.800 174.800 174.772 0.028 RESID 22 (T): CA 63.200 63.200 62.205 0.995 RESID 22 (T): CB 71.800 71.800 68.691 3.109 RESID 22 (T): H 8.140 8.140 7.290 0.850 RESID 23 (E): N 122.700 122.700 129.561 -6.861 RESID 23 (E): HA 4.750 4.750 3.784 0.966 RESID 23 (E): C 178.800 178.800 178.266 0.534 RESID 23 (E): CA 61.300 61.300 59.474 1.826 RESID 23 (E): CB 30.300 30.300 28.943 1.357 RESID 23 (E): H 8.980 8.980 8.415 0.565 RESID 24 (F): N 118.200 118.200 117.650 0.550 RESID 24 (F): HA 3.980 3.980 4.143 -0.163 RESID 24 (F): C 175.900 175.900 177.919 -2.019 RESID 24 (F): CA 62.900 62.900 60.386 2.514 RESID 24 (F): CB 40.700 40.700 37.058 3.642 RESID 24 (F): H 8.610 8.610 6.394 2.216 RESID 25 (F): N 119.000 119.000 116.807 2.193 RESID 25 (F): HA 3.840 3.840 4.487 -0.647 RESID 25 (F): C 176.500 176.500 177.927 -1.427 RESID 25 (F): CA 62.800 62.800 57.528 5.272 RESID 25 (F): CB 40.400 40.400 37.801 2.599 RESID 25 (F): H 7.730 7.730 7.057 0.673 RESID 26 (L): N 115.900 115.900 121.471 -5.571 RESID 26 (L): HA 3.730 3.730 4.024 -0.294 RESID 26 (L): C 179.200 179.200 178.380 0.820 RESID 26 (L): CA 58.700 58.700 57.996 0.704 RESID 26 (L): CB 42.000 42.000 41.694 0.306 RESID 26 (L): H 8.380 8.380 8.789 -0.409 RESID 27 (R): N 116.900 116.900 119.113 -2.213 RESID 27 (R): HA 4.110 4.110 4.005 0.105 RESID 27 (R): C 178.400 178.400 177.947 0.453 RESID 27 (R): CA 59.200 59.200 59.325 -0.125 RESID 27 (R): CB 32.100 32.100 30.243 1.857 RESID 27 (R): H 7.720 7.720 8.478 -0.758 RESID 28 (E): N 116.000 116.000 117.723 -1.723 RESID 28 (E): HA 4.360 4.360 4.302 0.058 RESID 28 (E): C 178.200 178.200 179.009 -0.809 RESID 28 (E): CA 56.700 56.700 58.734 -2.034 RESID 28 (E): CB 30.900 30.900 30.154 0.746 RESID 28 (E): H 7.660 7.660 7.656 0.004 RESID 29 (K): N 120.700 120.700 120.121 0.579 RESID 29 (K): HA 4.140 4.140 4.064 0.076 RESID 29 (K): C 177.900 177.900 179.074 -1.174 RESID 29 (K): CA 59.900 59.900 59.591 0.309 RESID 29 (K): CB 31.400 31.400 32.296 -0.896 RESID 29 (K): H 7.910 7.910 8.752 -0.842 RESID 30 (D): N 118.800 118.800 117.068 1.732 RESID 30 (D): HA 4.390 4.390 4.474 -0.084 RESID 30 (D): C 177.000 177.000 177.182 -0.182 RESID 30 (D): CA 57.200 57.200 56.284 0.916 RESID 30 (D): CB 40.600 40.600 40.818 -0.218 RESID 30 (D): H 8.390 8.390 7.929 0.461 RESID 31 (K): N 118.000 118.000 115.934 2.066 RESID 31 (K): HA 4.390 4.390 4.477 -0.087 RESID 31 (K): C 177.200 177.200 176.781 0.419 RESID 31 (K): CA 57.000 57.000 56.234 0.766 RESID 31 (K): CB 34.200 34.200 33.020 1.180 RESID 31 (K): H 8.110 8.110 8.146 -0.036 RESID 32 (M): N 120.300 120.300 117.683 2.617 RESID 32 (M): HA 4.520 4.520 4.550 -0.030 RESID 32 (M): C 176.200 176.200 175.277 0.923 RESID 32 (M): CA 58.000 58.000 55.809 2.191 RESID 32 (M): CB 33.500 33.500 33.680 -0.180 RESID 32 (M): H 7.240 7.240 7.466 -0.226 RESID 33 (K): N 120.200 120.200 117.595 2.605 RESID 33 (K): HA 4.700 4.700 4.510 0.190 RESID 33 (K): C 173.000 173.000 176.294 -3.294 RESID 33 (K): CA 56.100 56.100 54.174 1.926 RESID 33 (K): CB 39.100 39.100 34.214 4.886 RESID 33 (K): H 8.560 8.560 8.190 0.370 RESID 34 (M): N 118.300 118.300 120.019 -1.719 RESID 34 (M): HA 4.080 4.080 4.232 -0.152 RESID 34 (M): C 173.800 173.800 175.325 -1.525 RESID 34 (M): CA 59.500 59.500 56.686 2.814 RESID 34 (M): CB 35.700 35.700 33.452 2.248 RESID 34 (M): H 8.370 8.370 8.244 0.126 RESID 35 (A): N 126.000 126.000 126.211 -0.211 RESID 35 (A): HA 5.260 5.260 4.713 0.547 RESID 35 (A): C 176.100 176.100 175.839 0.261 RESID 35 (A): CA 50.600 50.600 50.466 0.134 RESID 35 (A): CB 23.800 23.800 22.179 1.621 RESID 35 (A): H 7.360 7.360 8.073 -0.713 RESID 36 (M): N 117.100 117.100 115.242 1.858 RESID 36 (M): HA 5.280 5.280 5.669 -0.389 RESID 36 (M): C 172.600 172.600 174.659 -2.059 RESID 36 (M): CA 56.100 56.100 52.371 3.729 RESID 36 (M): CB 39.600 39.600 36.223 3.377 RESID 36 (M): H 8.920 8.920 9.031 -0.111 RESID 37 (A): N 121.700 121.700 120.720 0.980 RESID 37 (A): HA 5.430 5.430 4.792 0.638 RESID 37 (A): C 175.400 175.400 174.773 0.627 RESID 37 (A): CA 51.200 51.200 51.817 -0.617 RESID 37 (A): CB 24.400 24.400 22.852 1.548 RESID 37 (A): H 8.980 8.980 9.067 -0.087 RESID 38 (R): N 120.400 120.400 120.575 -0.175 RESID 38 (R): HA 5.150 5.150 4.943 0.207 RESID 38 (R): C 174.900 174.900 173.918 0.982 RESID 38 (R): CA 55.200 55.200 55.220 -0.020 RESID 38 (R): CB 34.600 34.600 33.959 0.640 RESID 38 (R): H 9.180 9.180 8.017 1.163 RESID 39 (I): N 126.000 126.000 124.661 1.339 RESID 39 (I): HA 4.920 4.920 4.726 0.194 RESID 39 (I): C 175.100 175.100 174.312 0.788 RESID 39 (I): CA 60.200 60.200 59.000 1.200 RESID 39 (I): CB 41.400 41.400 41.304 0.096 RESID 39 (I): H 8.930 8.930 8.540 0.390 RESID 40 (S): N 121.700 121.700 121.858 -0.158 RESID 40 (S): HA 4.630 4.630 4.848 -0.218 RESID 40 (S): CA 57.900 57.900 56.798 1.101 RESID 40 (S): CB 66.300 66.300 66.128 0.172 RESID 40 (S): H 8.780 8.780 8.967 -0.187 RESID 41 (F): N 122.300 122.300 124.062 -1.762 RESID 41 (F): HA 4.650 4.650 4.585 0.065 RESID 41 (F): C 175.900 175.900 175.469 0.431 RESID 41 (F): CA 60.100 60.100 57.915 2.185 RESID 41 (F): CB 40.700 40.700 39.276 1.424 RESID 41 (F): H 9.080 9.080 8.861 0.219 RESID 42 (L): N 125.100 125.100 125.829 -0.729 RESID 42 (L): HA 4.630 4.630 4.364 0.266 RESID 42 (L): C 176.400 176.400 177.349 -0.949 RESID 42 (L): CA 55.500 55.500 55.225 0.275 RESID 42 (L): CB 43.800 43.800 42.925 0.875 RESID 42 (L): H 8.540 8.540 7.946 0.594 RESID 43 (G): N 108.700 108.700 104.304 4.396 RESID 43 (G): C 173.700 173.700 173.914 -0.214 RESID 43 (G): CA 45.900 45.900 45.048 0.852 RESID 43 (G): H 8.310 8.310 7.815 0.495 RESID 44 (E): N 120.300 120.300 121.002 -0.702 RESID 44 (E): HA 4.110 4.110 3.873 0.237 RESID 44 (E): C 177.200 177.200 176.191 1.009 RESID 44 (E): CA 59.600 59.600 59.058 0.542 RESID 44 (E): CB 30.800 30.800 29.686 1.114 RESID 44 (E): H 8.900 8.900 8.785 0.115 RESID 45 (D): N 115.200 115.200 114.120 1.080 RESID 45 (D): HA 4.870 4.870 4.918 -0.048 RESID 45 (D): C 174.500 174.500 176.201 -1.701 RESID 45 (D): CA 54.800 54.800 53.858 0.942 RESID 45 (D): CB 42.700 42.700 40.403 2.297 RESID 45 (D): H 8.500 8.500 8.165 0.335 RESID 46 (E): N 117.800 117.800 119.316 -1.516 RESID 46 (E): HA 5.570 5.570 4.952 0.618 RESID 46 (E): C 174.800 174.800 173.502 1.298 RESID 46 (E): CA 56.300 56.300 56.516 -0.216 RESID 46 (E): CB 35.000 35.000 32.884 2.116 RESID 46 (E): H 7.450 7.450 8.311 -0.861 RESID 47 (L): N 124.200 124.200 120.966 3.234 RESID 47 (L): HA 4.880 4.880 4.930 -0.050 RESID 47 (L): C 173.900 173.900 174.166 -0.266 RESID 47 (L): CA 55.300 55.300 53.029 2.271 RESID 47 (L): CB 46.100 46.100 45.585 0.515 RESID 47 (L): H 9.160 9.160 8.538 0.622 RESID 48 (K): N 123.800 123.800 121.340 2.460 RESID 48 (K): HA 4.950 4.950 4.361 0.589 RESID 48 (K): C 174.300 174.300 174.124 0.176 RESID 48 (K): CA 56.000 56.000 55.440 0.560 RESID 48 (K): CB 35.800 35.800 34.774 1.026 RESID 48 (K): H 9.020 9.020 8.571 0.449 RESID 49 (V): N 126.600 126.600 125.903 0.697 RESID 49 (V): HA 4.610 4.610 4.635 -0.025 RESID 49 (V): C 173.800 173.800 173.540 0.260 RESID 49 (V): CA 61.300 61.300 59.730 1.570 RESID 49 (V): CB 35.300 35.300 36.031 -0.731 RESID 49 (V): H 8.920 8.920 7.805 1.115 RESID 50 (S): N 120.900 120.900 122.579 -1.679 RESID 50 (S): HA 4.860 4.860 4.710 0.150 RESID 50 (S): CA 57.300 57.300 57.494 -0.194 RESID 50 (S): CB 65.100 65.100 65.311 -0.211 RESID 50 (S): H 8.360 8.360 8.888 -0.528 RESID 51 (Y): N 122.000 122.000 123.449 -1.449 RESID 51 (Y): HA 4.850 4.850 4.687 0.163 RESID 51 (Y): C 176.800 176.800 174.000 2.800 RESID 51 (Y): CA 58.200 58.200 57.041 1.159 RESID 51 (Y): CB 42.600 42.600 40.572 2.028 RESID 51 (Y): H 8.990 8.990 8.275 0.715 RESID 52 (A): N 124.000 124.000 126.316 -2.316 RESID 52 (A): HA 4.870 4.870 4.917 -0.047 RESID 52 (A): C 174.800 174.800 174.952 -0.152 RESID 52 (A): CA 53.000 53.000 50.833 2.167 RESID 52 (A): CB 21.800 21.800 21.282 0.518 RESID 52 (A): H 8.640 8.640 9.219 -0.579 RESID 53 (V): N 124.300 124.300 124.136 0.164 RESID 53 (V): HA 4.770 4.770 4.570 0.200 RESID 53 (V): C 174.200 174.200 173.994 0.206 RESID 53 (V): CA 59.300 59.300 58.817 0.483 RESID 53 (V): CB 36.500 36.500 35.223 1.277 RESID 53 (V): H 9.120 9.120 7.997 1.123 RESID 54 (P): HA 4.700 4.700 4.576 0.124 RESID 54 (P): CA 64.700 64.700 61.827 2.873 RESID 54 (P): CB 32.900 32.900 32.467 0.433 RESID 55 (K): N 121.100 121.100 119.353 1.747 RESID 55 (K): HA 4.930 4.930 4.692 0.238 RESID 55 (K): CA 54.600 54.600 55.005 -0.405 RESID 55 (K): CB 33.400 33.400 33.832 -0.432 RESID 55 (K): H 8.040 8.040 8.099 -0.059 RESID 56 (P): HA 4.280 4.280 4.259 0.021 RESID 56 (P): C 177.200 177.200 176.528 0.672 RESID 56 (P): CA 66.400 66.400 64.694 1.706 RESID 56 (P): CB 32.300 32.300 31.700 0.600 RESID 57 (N): N 114.200 114.200 114.420 -0.220 RESID 57 (N): HA 4.720 4.720 4.764 -0.044 RESID 57 (N): C 174.900 174.900 174.474 0.426 RESID 57 (N): CA 54.000 54.000 52.779 1.221 RESID 57 (N): CB 39.300 39.300 38.918 0.382 RESID 57 (N): H 8.370 8.370 7.997 0.373 RESID 58 (G): N 106.500 106.500 107.844 -1.344 RESID 58 (G): C 172.000 172.000 174.482 -2.482 RESID 58 (G): CA 47.000 47.000 44.590 2.410 RESID 58 (G): H 7.810 7.810 8.142 -0.332 RESID 60 (R): N 132.300 132.300 124.353 7.947 RESID 60 (R): HA 4.580 4.580 4.681 -0.101 RESID 60 (R): C 174.000 174.000 174.076 -0.076 RESID 60 (R): CA 56.500 56.500 55.774 0.726 RESID 60 (R): CB 32.400 32.400 32.994 -0.594 RESID 60 (R): H 9.120 9.120 8.414 0.706 RESID 61 (K): N 126.200 126.200 126.454 -0.254 RESID 61 (K): HA 5.520 5.520 4.999 0.521 RESID 61 (K): C 175.900 175.900 174.988 0.912 RESID 61 (K): CA 56.100 56.100 55.163 0.937 RESID 61 (K): CB 36.100 36.100 35.117 0.983 RESID 61 (K): H 8.500 8.500 8.445 0.055 RESID 62 (W): N 121.900 121.900 125.345 -3.445 RESID 62 (W): HA 4.860 4.860 4.941 -0.081 RESID 62 (W): C 171.900 171.900 173.572 -1.672 RESID 62 (W): CA 57.700 57.700 56.498 1.202 RESID 62 (W): CB 31.300 31.300 30.570 0.730 RESID 62 (W): H 8.070 8.070 8.895 -0.825 RESID 63 (E): N 117.100 117.100 118.872 -1.772 RESID 63 (E): HA 5.610 5.610 3.991 1.619 RESID 63 (E): C 175.500 175.500 174.080 1.420 RESID 63 (E): CA 55.200 55.200 54.417 0.783 RESID 63 (E): CB 35.100 35.100 31.896 3.204 RESID 63 (E): H 8.450 8.450 7.995 0.455 RESID 64 (T): N 117.400 117.400 116.177 1.223 RESID 64 (T): HA 4.600 4.600 4.169 0.431 RESID 64 (T): C 171.800 171.800 172.536 -0.736 RESID 64 (T): CA 63.000 63.000 61.270 1.730 RESID 64 (T): CB 72.700 72.700 72.041 0.659 RESID 64 (T): H 8.980 8.980 7.870 1.110 RESID 65 (T): N 119.100 119.100 118.912 0.188 RESID 65 (T): HA 5.260 5.260 4.388 0.872 RESID 65 (T): C 173.700 173.700 173.409 0.291 RESID 65 (T): CA 62.300 62.300 61.950 0.350 RESID 65 (T): CB 71.100 71.100 70.453 0.647 RESID 65 (T): H 8.380 8.380 8.333 0.047 RESID 66 (F): N 123.400 123.400 124.961 -1.561 RESID 66 (F): HA 4.830 4.830 4.706 0.124 RESID 66 (F): C 174.200 174.200 174.599 -0.399 RESID 66 (F): CA 58.100 58.100 54.687 3.413 RESID 66 (F): CB 45.600 45.600 39.934 5.666 RESID 66 (F): H 9.590 9.590 8.641 0.949 RESID 67 (K): N 119.700 119.700 122.283 -2.583 RESID 67 (K): HA 5.520 5.520 4.880 0.640 RESID 67 (K): C 176.500 176.500 176.382 0.118 RESID 67 (K): CA 55.500 55.500 54.812 0.688 RESID 67 (K): CB 37.300 37.300 36.258 1.042 RESID 67 (K): H 8.880 8.880 8.293 0.587 RESID 68 (K): N 129.100 129.100 120.435 8.665 RESID 68 (K): HA 4.880 4.880 4.012 0.868 RESID 68 (K): C 177.400 177.400 175.181 2.219 RESID 68 (K): CA 58.700 58.700 57.334 1.366 RESID 68 (K): CB 35.300 35.300 31.613 3.687 RESID 68 (K): H 8.850 8.850 8.703 0.147 RESID 69 (T): N 118.500 118.500 113.038 5.462 RESID 69 (T): HA 4.710 4.710 4.891 -0.180 RESID 69 (T): C 174.600 174.600 174.227 0.373 RESID 69 (T): CA 61.900 61.900 61.273 0.628 RESID 69 (T): CB 70.800 70.800 68.837 1.963 RESID 69 (T): H 8.720 8.720 7.995 0.725 RESID 70 (S): N 111.800 111.800 120.247 -8.447 RESID 70 (S): HA 4.420 4.420 4.841 -0.421 RESID 70 (S): C 174.500 174.500 174.636 -0.136 RESID 70 (S): CA 59.300 59.300 57.898 1.402 RESID 70 (S): CB 64.400 64.400 63.739 0.661 RESID 70 (S): H 8.350 8.350 8.308 0.042 RESID 71 (D): N 121.100 121.100 124.002 -2.902 RESID 71 (D): HA 4.380 4.380 4.368 0.012 RESID 71 (D): C 175.600 175.600 176.616 -1.016 RESID 71 (D): CA 56.100 56.100 56.987 -0.887 RESID 71 (D): CB 43.000 43.000 40.897 2.103 RESID 71 (D): H 7.960 7.960 8.467 -0.507 RESID 72 (D): N 121.000 121.000 120.145 0.855 RESID 72 (D): HA 4.450 4.450 4.667 -0.217 RESID 72 (D): C 175.900 175.900 176.506 -0.606 RESID 72 (D): CA 56.100 56.100 54.090 2.010 RESID 72 (D): CB 42.100 42.100 38.797 3.303 RESID 72 (D): H 8.500 8.500 8.368 0.132 RESID 73 (G): N 109.100 109.100 112.164 -3.064 RESID 73 (G): C 172.800 172.800 173.996 -1.196 RESID 73 (G): CA 45.500 45.500 45.971 -0.471 RESID 73 (G): H 8.200 8.200 7.918 0.282 RESID 74 (E): N 123.300 123.300 124.927 -1.627 RESID 74 (E): HA 4.770 4.770 4.791 -0.021 RESID 74 (E): C 173.600 173.600 174.639 -1.039 RESID 74 (E): CA 55.400 55.400 55.411 -0.011 RESID 74 (E): CB 30.600 30.600 30.721 -0.121 RESID 74 (E): H 8.780 8.780 8.111 0.669 RESID 75 (V): N 123.500 123.500 122.229 1.271 RESID 75 (V): HA 5.040 5.040 4.460 0.580 RESID 75 (V): C 174.100 174.100 174.036 0.064 RESID 75 (V): CA 62.500 62.500 60.240 2.260 RESID 75 (V): CB 34.000 34.000 35.643 -1.643 RESID 75 (V): H 7.870 7.870 8.329 -0.459 RESID 76 (Y): N 125.000 125.000 124.568 0.432 RESID 76 (Y): HA 5.240 5.240 4.724 0.516 RESID 76 (Y): C 174.300 174.300 173.044 1.256 RESID 76 (Y): CA 57.800 57.800 56.256 1.544 RESID 76 (Y): CB 43.700 43.700 41.129 2.571 RESID 76 (Y): H 9.360 9.360 8.662 0.698 RESID 77 (Y): N 120.500 120.500 127.408 -6.908 RESID 77 (Y): HA 5.880 5.880 4.120 1.760 RESID 77 (Y): C 174.600 174.600 173.483 1.117 RESID 77 (Y): CA 58.000 58.000 56.517 1.484 RESID 77 (Y): CB 44.600 44.600 41.656 2.944 RESID 77 (Y): H 9.480 9.480 8.219 1.261 RESID 78 (S): N 125.100 125.100 122.418 2.682 RESID 78 (S): HA 4.830 4.830 4.680 0.150 RESID 78 (S): C 174.300 174.300 173.755 0.545 RESID 78 (S): CA 55.600 55.600 56.231 -0.631 RESID 78 (S): CB 64.400 64.400 63.517 0.883 RESID 78 (S): H 8.570 8.570 7.686 0.884 RESID 79 (E): N 130.000 130.000 126.900 3.100 RESID 79 (E): HA 3.980 3.980 3.880 0.100 RESID 79 (E): C 178.600 178.600 177.035 1.565 RESID 79 (E): CA 60.100 60.100 59.210 0.890 RESID 79 (E): CB 30.500 30.500 29.764 0.736 RESID 79 (E): H 8.670 8.670 8.803 -0.133 RESID 80 (E): N 118.900 118.900 118.594 0.306 RESID 80 (E): HA 4.000 4.000 4.098 -0.098 RESID 80 (E): C 177.700 177.700 176.801 0.899 RESID 80 (E): CA 60.000 60.000 58.457 1.543 RESID 80 (E): CB 30.500 30.500 29.342 1.158 RESID 80 (E): H 8.560 8.560 8.479 0.081 RESID 81 (A): N 117.600 117.600 120.087 -2.487 RESID 81 (A): HA 4.390 4.390 4.365 0.025 RESID 81 (A): C 176.000 176.000 176.649 -0.649 RESID 81 (A): CA 52.400 52.400 51.239 1.161 RESID 81 (A): CB 20.600 20.600 18.881 1.719 RESID 81 (A): H 7.410 7.410 7.802 -0.392 RESID 82 (K): N 118.300 118.300 116.467 1.833 RESID 82 (K): HA 3.870 3.870 3.775 0.095 RESID 82 (K): C 175.100 175.100 174.569 0.531 RESID 82 (K): CA 57.200 57.200 57.190 0.010 RESID 82 (K): CB 30.300 30.300 29.692 0.608 RESID 82 (K): H 7.830 7.830 7.815 0.015 RESID 83 (K): N 118.400 118.400 118.681 -0.281 RESID 83 (K): HA 5.440 5.440 4.790 0.650 RESID 83 (K): C 172.400 172.400 174.021 -1.621 RESID 83 (K): CA 55.500 55.500 55.219 0.281 RESID 83 (K): CB 40.100 40.100 36.796 3.304 RESID 83 (K): H 7.150 7.150 7.156 -0.006 RESID 84 (K): N 130.000 130.000 124.780 5.220 RESID 84 (K): HA 5.680 5.680 4.016 1.664 RESID 84 (K): C 174.900 174.900 173.895 1.005 RESID 84 (K): CA 55.700 55.700 54.022 1.678 RESID 84 (K): CB 38.000 38.000 36.203 1.797 RESID 84 (K): H 9.540 9.540 8.473 1.067 RESID 85 (V): N 121.100 121.100 117.845 3.255 RESID 85 (V): HA 4.980 4.980 5.079 -0.099 RESID 85 (V): C 173.000 173.000 174.177 -1.177 RESID 85 (V): CA 61.400 61.400 59.993 1.407 RESID 85 (V): CB 36.700 36.700 35.797 0.903 RESID 85 (V): H 9.510 9.510 7.841 1.669 RESID 86 (E): N 123.700 123.700 127.580 -3.880 RESID 86 (E): HA 5.320 5.320 4.862 0.458 RESID 86 (E): C 175.800 175.800 175.092 0.708 RESID 86 (E): CA 54.700 54.700 53.822 0.878 RESID 86 (E): CB 34.200 34.200 33.566 0.634 RESID 86 (E): H 8.830 8.830 8.553 0.277 RESID 87 (V): N 125.400 125.400 128.119 -2.719 RESID 87 (V): HA 4.170 4.170 4.007 0.163 RESID 87 (V): C 176.000 176.000 174.522 1.478 RESID 87 (V): CA 63.500 63.500 64.123 -0.623 RESID 87 (V): CB 32.000 32.000 32.093 -0.093 RESID 87 (V): H 8.760 8.760 8.608 0.152 RESID 88 (L): N 128.000 128.000 129.059 -1.059 RESID 88 (L): HA 4.390 4.390 4.647 -0.257 RESID 88 (L): C 177.200 177.200 176.825 0.375 RESID 88 (L): CA 57.000 57.000 55.447 1.553 RESID 88 (L): CB 44.200 44.200 42.570 1.630 RESID 88 (L): H 8.990 8.990 8.298 0.692 RESID 89 (D): N 113.900 113.900 116.790 -2.890 RESID 89 (D): HA 4.780 4.780 4.715 0.065 RESID 89 (D): C 173.900 173.900 174.041 -0.141 RESID 89 (D): CA 55.900 55.900 54.732 1.168 RESID 89 (D): CB 46.600 46.600 44.388 2.212 RESID 89 (D): H 7.140 7.140 8.092 -0.952 RESID 90 (T): N 119.500 119.500 119.130 0.370 RESID 90 (T): HA 3.800 3.800 4.344 -0.544 RESID 90 (T): C 169.800 169.800 172.214 -2.414 RESID 90 (T): CA 61.500 61.500 62.280 -0.780 RESID 90 (T): CB 69.200 69.200 70.731 -1.531 RESID 90 (T): H 8.070 8.070 8.395 -0.325 RESID 91 (D): N 122.400 122.400 126.043 -3.643 RESID 91 (D): HA 4.850 4.850 4.472 0.378 RESID 91 (D): C 176.800 176.800 175.764 1.036 RESID 91 (D): CA 53.900 53.900 53.017 0.884 RESID 91 (D): CB 41.900 41.900 42.762 -0.862 RESID 91 (D): H 6.790 6.790 8.053 -1.263 RESID 92 (Y): N 115.100 115.100 115.959 -0.859 RESID 92 (Y): HA 3.510 3.510 3.818 -0.308 RESID 92 (Y): C 173.900 173.900 175.612 -1.712 RESID 92 (Y): CA 62.300 62.300 58.454 3.846 RESID 92 (Y): CB 36.600 36.600 35.515 1.085 RESID 92 (Y): H 9.420 9.420 7.285 2.135 RESID 93 (K): N 112.300 112.300 118.393 -6.093 RESID 93 (K): HA 4.670 4.670 4.045 0.625 RESID 93 (K): C 175.600 175.600 176.913 -1.313 RESID 93 (K): CA 59.500 59.500 58.373 1.127 RESID 93 (K): CB 37.800 37.800 32.766 5.034 RESID 93 (K): H 8.080 8.080 7.972 0.108 RESID 94 (S): N 120.300 120.300 109.444 10.856 RESID 94 (S): HA 4.820 4.820 4.527 0.293 RESID 94 (S): CA 61.200 61.200 59.069 2.131 RESID 94 (S): CB 68.800 68.800 64.695 4.104 RESID 94 (S): H 11.420 11.420 7.672 3.748 RESID 95 (Y): N 122.700 122.700 116.448 6.252 RESID 95 (Y): HA 6.150 6.150 5.115 1.035 RESID 95 (Y): C 173.500 173.500 172.638 0.862 RESID 95 (Y): CA 58.600 58.600 56.901 1.699 RESID 95 (Y): CB 42.600 42.600 39.662 2.938 RESID 95 (Y): H 8.490 8.490 7.160 1.330 RESID 96 (A): N 120.900 120.900 120.705 0.195 RESID 96 (A): HA 4.550 4.550 4.768 -0.218 RESID 96 (A): C 174.700 174.700 175.077 -0.377 RESID 96 (A): CA 53.500 53.500 51.551 1.949 RESID 96 (A): CB 23.700 23.700 22.188 1.512 RESID 96 (A): H 9.010 9.010 8.300 0.710 RESID 97 (V): N 121.700 121.700 123.688 -1.988 RESID 97 (V): HA 5.020 5.020 5.443 -0.423 RESID 97 (V): C 174.300 174.300 174.420 -0.120 RESID 97 (V): CA 63.200 63.200 60.401 2.800 RESID 97 (V): CB 33.600 33.600 33.935 -0.335 RESID 97 (V): H 9.310 9.310 9.092 0.218 RESID 98 (I): N 129.600 129.600 125.845 3.755 RESID 98 (I): HA 5.050 5.050 4.762 0.288 RESID 98 (I): C 174.000 174.000 173.327 0.673 RESID 98 (I): CA 59.200 59.200 59.016 0.184 RESID 98 (I): CB 42.700 42.700 42.493 0.207 RESID 98 (I): H 9.550 9.550 8.263 1.287 RESID 99 (Y): N 128.100 128.100 129.493 -1.393 RESID 99 (Y): HA 5.260 5.260 4.874 0.386 RESID 99 (Y): C 173.700 173.700 173.555 0.145 RESID 99 (Y): CA 57.700 57.700 56.935 0.765 RESID 99 (Y): CB 42.200 42.200 39.542 2.658 RESID 99 (Y): H 9.550 9.550 8.301 1.249 RESID 100 (A): N 134.400 134.400 131.726 2.674 RESID 100 (A): HA 5.720 5.720 4.886 0.834 RESID 100 (A): C 175.500 175.500 175.383 0.117 RESID 100 (A): CA 51.400 51.400 50.171 1.229 RESID 100 (A): CB 24.900 24.900 21.465 3.435 RESID 100 (A): H 9.610 9.610 8.788 0.822 RESID 101 (T): N 116.200 116.200 117.531 -1.331 RESID 101 (T): HA 5.450 5.450 4.710 0.740 RESID 101 (T): C 173.600 173.600 172.780 0.820 RESID 101 (T): CA 62.000 62.000 61.315 0.685 RESID 101 (T): CB 73.100 73.100 71.223 1.877 RESID 101 (T): H 9.430 9.430 8.351 1.079 RESID 102 (R): N 125.700 125.700 128.377 -2.677 RESID 102 (R): HA 5.210 5.210 4.845 0.365 RESID 102 (R): C 173.900 173.900 173.403 0.497 RESID 102 (R): CA 55.500 55.500 54.706 0.794 RESID 102 (R): CB 36.100 36.100 33.984 2.116 RESID 102 (R): H 8.970 8.970 8.239 0.731 RESID 103 (V): N 122.100 122.100 125.655 -3.555 RESID 103 (V): HA 4.770 4.770 4.747 0.023 RESID 103 (V): C 175.700 175.700 173.987 1.713 RESID 103 (V): CA 62.400 62.400 59.797 2.603 RESID 103 (V): CB 33.400 33.400 34.815 -1.415 RESID 103 (V): H 7.870 7.870 8.142 -0.272 RESID 104 (K): N 130.100 130.100 128.768 1.332 RESID 104 (K): HA 4.460 4.460 4.604 -0.144 RESID 104 (K): C 175.400 175.400 175.184 0.216 RESID 104 (K): CA 56.000 56.000 54.235 1.765 RESID 104 (K): CB 36.400 36.400 34.675 1.725 RESID 104 (K): H 8.980 8.980 9.013 -0.033 RESID 106 (G): N 136.200 136.200 113.566 22.634 RESID 106 (G): CA 46.400 46.400 45.341 1.059 RESID 106 (G): H 8.330 8.330 8.386 -0.056 RESID 107 (R): N 121.300 121.300 121.078 0.222 RESID 107 (R): HA 4.670 4.670 4.694 -0.024 RESID 107 (R): C 174.500 174.500 174.842 -0.342 RESID 107 (R): CA 55.400 55.400 54.863 0.537 RESID 107 (R): CB 33.200 33.200 33.093 0.108 RESID 107 (R): H 7.880 7.880 7.929 -0.049 RESID 108 (T): N 118.800 118.800 118.380 0.420 RESID 108 (T): HA 4.490 4.490 4.597 -0.107 RESID 108 (T): C 173.400 173.400 173.505 -0.105 RESID 108 (T): CA 64.100 64.100 61.594 2.506 RESID 108 (T): CB 69.800 69.800 70.686 -0.886 RESID 108 (T): H 8.650 8.650 8.404 0.246 RESID 109 (L): N 128.900 128.900 124.611 4.289 RESID 109 (L): HA 4.730 4.730 4.921 -0.191 RESID 109 (L): C 175.700 175.700 174.092 1.608 RESID 109 (L): CA 54.300 54.300 54.453 -0.153 RESID 109 (L): CB 46.500 46.500 46.502 -0.002 RESID 109 (L): H 9.220 9.220 8.526 0.694 RESID 110 (H): N 116.200 116.200 117.966 -1.766 RESID 110 (H): HA 6.040 6.040 5.166 0.874 RESID 110 (H): C 175.300 175.300 173.736 1.564 RESID 110 (H): CA 55.300 55.300 53.955 1.345 RESID 110 (H): CB 34.500 34.500 32.725 1.775 RESID 110 (H): H 8.490 8.490 8.200 0.290 RESID 111 (M): N 123.400 123.400 116.692 6.708 RESID 111 (M): HA 4.550 4.550 4.867 -0.317 RESID 111 (M): C 174.000 174.000 173.633 0.367 RESID 111 (M): CA 56.600 56.600 54.839 1.761 RESID 111 (M): CB 37.800 37.800 37.102 0.698 RESID 111 (M): H 9.090 9.090 8.982 0.108 RESID 112 (M): N 122.900 122.900 121.776 1.124 RESID 112 (M): HA 5.670 5.670 5.345 0.325 RESID 112 (M): C 175.400 175.400 174.756 0.644 RESID 112 (M): CA 55.100 55.100 53.932 1.168 RESID 112 (M): CB 37.200 37.200 36.225 0.975 RESID 112 (M): H 9.120 9.120 8.328 0.792 RESID 113 (R): N 119.500 119.500 122.562 -3.062 RESID 113 (R): HA 5.050 5.050 4.948 0.102 RESID 113 (R): C 173.800 173.800 174.285 -0.485 RESID 113 (R): CA 56.000 56.000 54.960 1.040 RESID 113 (R): CB 38.600 38.600 33.727 4.873 RESID 113 (R): H 9.390 9.390 8.564 0.826 RESID 114 (L): N 124.400 124.400 125.276 -0.876 RESID 114 (L): HA 5.030 5.030 5.168 -0.138 RESID 114 (L): C 174.200 174.200 174.475 -0.275 RESID 114 (L): CA 54.100 54.100 53.160 0.940 RESID 114 (L): CB 43.900 43.900 43.601 0.299 RESID 114 (L): H 8.020 8.020 8.794 -0.774 RESID 115 (Y): N 126.000 126.000 125.533 0.467 RESID 115 (Y): HA 5.800 5.800 5.396 0.404 RESID 115 (Y): C 176.500 176.500 175.983 0.517 RESID 115 (Y): CA 58.000 58.000 56.657 1.343 RESID 115 (Y): CB 42.900 42.900 41.745 1.155 RESID 115 (Y): H 9.540 9.540 9.360 0.180 RESID 116 (S): N 113.200 113.200 114.478 -1.278 RESID 116 (S): HA 5.840 5.840 5.209 0.631 RESID 116 (S): C 175.400 175.400 174.543 0.857 RESID 116 (S): CA 56.600 56.600 55.845 0.755 RESID 116 (S): CB 67.700 67.700 65.076 2.624 RESID 116 (S): H 9.930 9.930 8.377 1.553 RESID 117 (R): N 130.500 130.500 126.281 4.219 RESID 117 (R): HA 3.680 3.680 4.149 -0.469 RESID 117 (R): C 175.400 175.400 175.705 -0.305 RESID 117 (R): CA 58.300 58.300 56.620 1.680 RESID 117 (R): CB 32.500 32.500 30.792 1.708 RESID 117 (R): H 8.350 8.350 8.106 0.244 RESID 118 (S): N 111.300 111.300 110.414 0.886 RESID 118 (S): HA 4.990 4.990 4.682 0.308 RESID 118 (S): C 173.400 173.400 172.152 1.248 RESID 118 (S): CA 54.800 54.800 54.494 0.306 RESID 118 (S): CB 65.800 65.800 64.885 0.915 RESID 118 (S): H 7.980 7.980 7.374 0.606 RESID 119 (P): HA 3.970 3.970 4.442 -0.472 RESID 119 (P): C 175.500 175.500 176.534 -1.034 RESID 119 (P): CA 65.100 65.100 64.382 0.718 RESID 119 (P): CB 32.200 32.200 32.129 0.071 RESID 120 (E): N 117.500 117.500 116.882 0.618 RESID 120 (E): HA 4.260 4.260 4.327 -0.067 RESID 120 (E): C 174.500 174.500 175.362 -0.862 RESID 120 (E): CA 55.800 55.800 56.159 -0.359 RESID 120 (E): CB 29.700 29.700 30.757 -1.057 RESID 120 (E): H 7.410 7.410 7.478 -0.068 RESID 121 (V): N 124.900 124.900 119.504 5.396 RESID 121 (V): HA 4.140 4.140 4.245 -0.105 RESID 121 (V): C 174.400 174.400 175.686 -1.286 RESID 121 (V): CA 61.700 61.700 61.507 0.193 RESID 121 (V): CB 34.100 34.100 33.024 1.076 RESID 121 (V): H 7.900 7.900 8.462 -0.562 RESID 122 (S): N 124.500 124.500 124.420 0.080 RESID 122 (S): HA 4.750 4.750 4.812 -0.062 RESID 122 (S): CA 57.300 57.300 55.207 2.093 RESID 122 (S): CB 64.500 64.500 64.207 0.293 RESID 122 (S): H 8.680 8.680 8.523 0.157 RESID 123 (P): C 175.600 175.600 177.386 -1.786 RESID 123 (P): CA 65.900 65.900 65.454 0.446 RESID 124 (A): N 120.100 120.100 118.764 1.336 RESID 124 (A): HA 4.070 4.070 4.160 -0.090 RESID 124 (A): C 179.900 179.900 179.192 0.708 RESID 124 (A): CA 55.800 55.800 54.597 1.203 RESID 124 (A): CB 19.100 19.100 18.157 0.943 RESID 124 (A): H 8.030 8.030 7.700 0.330 RESID 125 (A): N 121.100 121.100 121.165 -0.065 RESID 125 (A): HA 3.430 3.430 3.354 0.076 RESID 125 (A): C 179.200 179.200 179.698 -0.498 RESID 125 (A): CA 55.600 55.600 54.831 0.769 RESID 125 (A): CB 19.200 19.200 18.239 0.961 RESID 125 (A): H 7.510 7.510 8.272 -0.762 RESID 126 (T): N 113.200 113.200 114.489 -1.289 RESID 126 (T): HA 4.150 4.150 4.139 0.011 RESID 126 (T): C 176.100 176.100 176.325 -0.225 RESID 126 (T): CA 68.900 68.900 66.947 1.953 RESID 126 (T): CB 67.700 67.700 68.608 -0.908 RESID 126 (T): H 7.820 7.820 7.586 0.234 RESID 127 (A): N 123.100 123.100 124.923 -1.823 RESID 127 (A): HA 4.080 4.080 4.189 -0.109 RESID 127 (A): C 181.100 181.100 179.223 1.877 RESID 127 (A): CA 56.200 56.200 54.893 1.307 RESID 127 (A): CB 18.700 18.700 18.232 0.468 RESID 127 (A): H 7.900 7.900 7.415 0.485 RESID 128 (I): N 120.900 120.900 119.615 1.285 RESID 128 (I): HA 3.740 3.740 3.802 -0.062 RESID 128 (I): C 177.300 177.300 177.105 0.195 RESID 128 (I): CA 65.600 65.600 63.343 2.256 RESID 128 (I): CB 39.400 39.400 36.761 2.639 RESID 128 (I): H 7.640 7.640 8.120 -0.480 RESID 129 (F): N 120.300 120.300 120.630 -0.330 RESID 129 (F): HA 4.010 4.010 4.087 -0.077 RESID 129 (F): C 176.100 176.100 177.262 -1.162 RESID 129 (F): CA 63.300 63.300 61.277 2.023 RESID 129 (F): CB 40.900 40.900 38.625 2.275 RESID 129 (F): H 8.250 8.250 7.617 0.633 RESID 130 (R): N 116.300 116.300 118.834 -2.534 RESID 130 (R): HA 3.560 3.560 3.617 -0.057 RESID 130 (R): C 179.400 179.400 178.312 1.088 RESID 130 (R): CA 61.100 61.100 59.224 1.876 RESID 130 (R): CB 30.600 30.600 29.963 0.637 RESID 130 (R): H 8.650 8.650 7.961 0.689 RESID 131 (K): N 122.200 122.200 121.285 0.915 RESID 131 (K): HA 4.030 4.030 3.970 0.060 RESID 131 (K): C 179.300 179.300 178.943 0.357 RESID 131 (K): CA 60.500 60.500 59.747 0.753 RESID 131 (K): CB 33.200 33.200 32.286 0.914 RESID 131 (K): H 8.020 8.020 8.065 -0.045 RESID 132 (L): N 120.300 120.300 119.148 1.152 RESID 132 (L): HA 3.930 3.930 4.034 -0.104 RESID 132 (L): C 179.600 179.600 179.093 0.507 RESID 132 (L): CA 58.600 58.600 57.825 0.775 RESID 132 (L): CB 42.500 42.500 41.177 1.323 RESID 132 (L): H 8.450 8.450 7.831 0.619 RESID 133 (A): N 122.400 122.400 120.307 2.093 RESID 133 (A): HA 3.970 3.970 3.731 0.239 RESID 133 (A): C 180.400 180.400 179.870 0.530 RESID 133 (A): CA 56.000 56.000 54.796 1.204 RESID 133 (A): CB 16.900 16.900 17.956 -1.056 RESID 133 (A): H 8.750 8.750 7.851 0.899 RESID 134 (G): N 107.400 107.400 106.792 0.608 RESID 134 (G): C 178.200 178.200 176.975 1.225 RESID 134 (G): CA 48.100 48.100 46.852 1.248 RESID 134 (G): H 8.130 8.130 8.425 -0.295 RESID 135 (E): N 121.900 121.900 121.689 0.211 RESID 135 (E): HA 4.050 4.050 4.144 -0.094 RESID 135 (E): C 177.400 177.400 178.088 -0.688 RESID 135 (E): CA 59.300 59.300 58.572 0.728 RESID 135 (E): CB 30.400 30.400 29.425 0.975 RESID 135 (E): H 7.730 7.730 7.867 -0.137 RESID 136 (R): N 118.000 118.000 116.240 1.760 RESID 136 (R): HA 4.150 4.150 4.456 -0.306 RESID 136 (R): C 173.500 173.500 175.081 -1.581 RESID 136 (R): CA 55.800 55.800 54.901 0.899 RESID 136 (R): CB 28.900 28.900 29.803 -0.903 RESID 136 (R): H 7.130 7.130 7.249 -0.119 RESID 137 (N): N 109.600 109.600 114.949 -5.349 RESID 137 (N): HA 4.150 4.150 4.387 -0.237 RESID 137 (N): C 174.200 174.200 174.187 0.013 RESID 137 (N): CA 56.000 56.000 54.528 1.472 RESID 137 (N): CB 37.200 37.200 36.672 0.528 RESID 137 (N): H 7.560 7.560 8.349 -0.789 RESID 138 (Y): N 118.600 118.600 118.315 0.285 RESID 138 (Y): HA 5.290 5.290 4.604 0.686 RESID 138 (Y): C 175.900 175.900 176.298 -0.398 RESID 138 (Y): CA 57.700 57.700 57.139 0.561 RESID 138 (Y): CB 37.600 37.600 38.928 -1.328 RESID 138 (Y): H 8.020 8.020 8.135 -0.115 RESID 139 (T): N 115.000 115.000 115.811 -0.811 RESID 139 (T): HA 4.420 4.420 4.318 0.102 RESID 139 (T): C 175.500 175.500 175.871 -0.371 RESID 139 (T): CA 61.400 61.400 60.548 0.852 RESID 139 (T): CB 71.400 71.400 71.194 0.206 RESID 139 (T): H 7.740 7.740 7.804 -0.064 RESID 140 (D): N 117.900 117.900 124.807 -6.907 RESID 140 (D): HA 4.260 4.260 4.242 0.018 RESID 140 (D): C 178.400 178.400 177.879 0.521 RESID 140 (D): CA 59.000 59.000 57.488 1.512 RESID 140 (D): CB 41.800 41.800 39.817 1.983 RESID 140 (D): H 8.630 8.630 8.847 -0.217 RESID 141 (E): N 116.800 116.800 119.175 -2.375 RESID 141 (E): HA 4.270 4.270 4.055 0.215 RESID 141 (E): C 176.200 176.200 177.447 -1.247 RESID 141 (E): CA 59.100 59.100 58.379 0.721 RESID 141 (E): CB 30.100 30.100 28.722 1.378 RESID 141 (E): H 8.500 8.500 8.084 0.416 RESID 142 (M): N 117.400 117.400 116.145 1.255 RESID 142 (M): HA 4.490 4.490 4.405 0.085 RESID 142 (M): C 172.900 172.900 175.676 -2.776 RESID 142 (M): CA 57.100 57.100 57.061 0.039 RESID 142 (M): CB 33.400 33.400 33.576 -0.176 RESID 142 (M): H 7.960 7.960 7.834 0.126 RESID 143 (V): N 116.800 116.800 119.304 -2.504 RESID 143 (V): HA 4.790 4.790 4.794 -0.004 RESID 143 (V): C 175.600 175.600 174.077 1.523 RESID 143 (V): CA 62.200 62.200 59.806 2.394 RESID 143 (V): CB 34.500 34.500 34.022 0.478 RESID 143 (V): H 7.120 7.120 7.873 -0.753 RESID 144 (A): N 131.000 131.000 132.506 -1.506 RESID 144 (A): HA 4.810 4.810 4.865 -0.055 RESID 144 (A): C 175.800 175.800 176.533 -0.733 RESID 144 (A): CA 51.500 51.500 50.697 0.803 RESID 144 (A): CB 22.600 22.600 21.119 1.481 RESID 144 (A): H 9.600 9.600 8.195 1.405 RESID 145 (M): N 122.400 122.400 123.226 -0.826 RESID 145 (M): HA 4.890 4.890 4.560 0.330 RESID 145 (M): C 176.900 176.900 175.767 1.133 RESID 145 (M): CA 54.000 54.000 55.269 -1.269 RESID 145 (M): CB 30.100 30.100 33.053 -2.953 RESID 145 (M): H 8.630 8.630 8.671 -0.041 RESID 146 (L): N 125.400 125.400 124.376 1.024 RESID 146 (L): HA 4.540 4.540 4.864 -0.324 RESID 146 (L): C 174.500 174.500 174.570 -0.070 RESID 146 (L): CA 53.900 53.900 51.286 2.614 RESID 146 (L): CB 42.800 42.800 44.201 -1.401 RESID 146 (L): H 7.880 7.880 8.463 -0.583 RESID 147 (P): HA 4.580 4.580 4.781 -0.201 RESID 147 (P): C 176.200 176.200 177.209 -1.009 RESID 147 (P): CA 63.300 63.300 62.115 1.185 RESID 147 (P): CB 33.600 33.600 32.810 0.790 RESID 148 (R): N 120.700 120.700 118.713 1.987 RESID 148 (R): HA 4.270 4.270 4.083 0.187 RESID 148 (R): C 175.500 175.500 175.862 -0.362 RESID 148 (R): CA 58.300 58.300 57.734 0.566 RESID 148 (R): CB 32.400 32.400 30.043 2.357 RESID 148 (R): H 8.540 8.540 8.566 -0.026 RESID 149 (Q): N 115.000 115.000 121.410 -6.410 RESID 149 (Q): HA 4.720 4.720 4.140 0.580 RESID 149 (Q): C 174.300 174.300 174.841 -0.541 RESID 149 (Q): CA 55.900 55.900 57.131 -1.231 RESID 149 (Q): CB 29.700 29.700 29.073 0.627 RESID 149 (Q): H 7.770 7.770 8.157 -0.387 RESID 150 (E): N 117.800 117.800 123.729 -5.929 RESID 150 (E): HA 4.470 4.470 4.553 -0.083 RESID 150 (E): C 175.800 175.800 175.398 0.402 RESID 150 (E): CA 56.300 56.300 54.748 1.552 RESID 150 (E): CB 32.400 32.400 31.244 1.156 RESID 150 (E): H 8.570 8.570 8.558 0.012 RESID 151 (E): N 119.200 119.200 122.170 -2.970 RESID 151 (E): HA 4.260 4.260 4.429 -0.169 RESID 151 (E): C 176.000 176.000 175.703 0.297 RESID 151 (E): CA 59.500 59.500 56.968 2.532 RESID 151 (E): CB 32.200 32.200 30.582 1.618 RESID 151 (E): H 8.000 8.000 8.863 -0.863 RESID 152 (C): N 122.100 122.100 117.883 4.217 RESID 152 (C): HA 5.140 5.140 4.913 0.227 RESID 152 (C): C 172.800 172.800 173.056 -0.256 RESID 152 (C): CA 54.000 54.000 58.220 -4.220 RESID 152 (C): CB 34.900 34.900 29.970 4.930 RESID 152 (C): H 9.620 9.620 8.100 1.520 RESID 153 (T): N 118.000 118.000 113.188 4.812 RESID 153 (T): HA 4.860 4.860 4.636 0.224 RESID 153 (T): C 173.000 173.000 172.717 0.283 RESID 153 (T): CA 59.800 59.800 61.330 -1.530 RESID 153 (T): CB 72.500 72.500 70.759 1.741 RESID 153 (T): H 8.490 8.490 8.062 0.428 RESID 154 (V): N 114.900 114.900 120.469 -5.569 RESID 154 (V): HA 4.120 4.120 4.387 -0.267 RESID 154 (V): C 175.500 175.500 174.781 0.719 RESID 154 (V): CA 62.000 62.000 61.686 0.314 RESID 154 (V): CB 33.100 33.100 33.204 -0.104 RESID 154 (V): H 6.920 6.920 8.145 -1.225 RESID 155 (D): N 124.100 124.100 122.616 1.484 RESID 155 (D): HA 4.490 4.490 4.799 -0.309 RESID 155 (D): C 175.800 175.800 174.792 1.008 RESID 155 (D): CA 55.700 55.700 53.296 2.404 RESID 155 (D): CB 42.300 42.300 42.886 -0.586 RESID 155 (D): H 8.390 8.390 8.492 -0.102 RESID 156 (E): N 121.000 121.000 120.281 0.719 RESID 156 (E): HA 4.170 4.170 4.657 -0.487 RESID 156 (E): C 175.400 175.400 176.429 -1.029 RESID 156 (E): CA 57.500 57.500 55.764 1.736 RESID 156 (E): CB 31.400 31.400 29.968 1.432 RESID 156 (E): H 8.450 8.450 8.401 0.049 N HA C CA CB H RESID 5 (D): 0.929 0.171 -1.179 -2.470 2.314 -0.422 RESID 6 (R): 4.982 ----- -0.852 -0.196 0.667 0.550 RESID 7 (S): 1.021 ----- ----- 0.994 1.152 0.505 RESID 8 (E): 0.981 0.258 -0.618 0.272 1.438 0.805 RESID 9 (I): -5.051 0.669 -0.195 2.545 2.663 0.274 RESID 10 (A): -1.875 -0.479 0.415 -0.093 1.340 -0.716 RESID 11 (G): -1.214 ----- 0.439 0.435 ----- 0.072 RESID 12 (K): 0.909 -0.097 1.593 2.046 0.513 0.990 RESID 13 (W): -0.615 -0.427 -1.361 1.213 3.242 -0.287 RESID 14 (Y): -4.130 -0.064 0.289 2.421 0.633 0.238 RESID 15 (V): 0.441 0.277 0.276 1.452 0.261 0.373 RESID 16 (V): -7.715 0.211 1.787 2.194 2.297 0.397 RESID 17 (A): 2.026 0.390 -0.692 0.911 2.961 0.368 RESID 18 (L): -0.359 -0.242 0.925 1.774 4.265 0.390 RESID 19 (A): 0.427 0.160 -1.793 1.155 0.567 -0.448 RESID 20 (S): -1.757 -0.980 -1.834 -0.209 -1.202 -1.454 RESID 21 (N): 0.480 0.493 1.881 -0.645 -0.287 -0.554 RESID 22 (T): -6.261 0.641 0.028 0.995 3.109 0.850 RESID 23 (E): -6.861 0.966 0.534 1.826 1.357 0.565 RESID 24 (F): 0.550 -0.163 -2.019 2.514 3.642 2.216 RESID 25 (F): 2.193 -0.647 -1.427 5.272 2.599 0.673 RESID 26 (L): -5.571 -0.294 0.820 0.704 0.306 -0.409 RESID 27 (R): -2.213 0.105 0.453 -0.125 1.857 -0.758 RESID 28 (E): -1.723 0.058 -0.809 -2.034 0.746 0.004 RESID 29 (K): 0.579 0.076 -1.174 0.309 -0.896 -0.842 RESID 30 (D): 1.732 -0.084 -0.182 0.916 -0.218 0.461 RESID 31 (K): 2.066 -0.087 0.419 0.766 1.180 -0.036 RESID 32 (M): 2.617 -0.030 0.923 2.191 -0.180 -0.226 RESID 33 (K): 2.605 0.190 -3.294 1.926 4.886 0.370 RESID 34 (M): -1.719 -0.152 -1.525 2.814 2.248 0.126 RESID 35 (A): -0.211 0.547 0.261 0.134 1.621 -0.713 RESID 36 (M): 1.858 -0.389 -2.059 3.729 3.377 -0.111 RESID 37 (A): 0.980 0.638 0.627 -0.617 1.548 -0.087 RESID 38 (R): -0.175 0.207 0.982 -0.020 0.640 1.163 RESID 39 (I): 1.339 0.194 0.788 1.200 0.096 0.390 RESID 40 (S): -0.158 -0.218 ----- 1.101 0.172 -0.187 RESID 41 (F): -1.762 0.065 0.431 2.185 1.424 0.219 RESID 42 (L): -0.729 0.266 -0.949 0.275 0.875 0.594 RESID 43 (G): 4.396 ----- -0.214 0.852 ----- 0.495 RESID 44 (E): -0.702 0.237 1.009 0.542 1.114 0.115 RESID 45 (D): 1.080 -0.048 -1.701 0.942 2.297 0.335 RESID 46 (E): -1.516 0.618 1.298 -0.216 2.116 -0.861 RESID 47 (L): 3.234 -0.050 -0.266 2.271 0.515 0.622 RESID 48 (K): 2.460 0.589 0.176 0.560 1.026 0.449 RESID 49 (V): 0.697 -0.025 0.260 1.570 -0.731 1.115 RESID 50 (S): -1.679 0.150 ----- -0.194 -0.211 -0.528 RESID 51 (Y): -1.449 0.163 2.800 1.159 2.028 0.715 RESID 52 (A): -2.316 -0.047 -0.152 2.167 0.518 -0.579 RESID 53 (V): 0.164 0.200 0.206 0.483 1.277 1.123 RESID 54 (P): ----- 0.124 ----- 2.873 0.433 ----- RESID 55 (K): 1.747 0.238 ----- -0.405 -0.432 -0.059 RESID 56 (P): ----- 0.021 0.672 1.706 0.600 ----- RESID 57 (N): -0.220 -0.044 0.426 1.221 0.382 0.373 RESID 58 (G): -1.344 ----- -2.482 2.410 ----- -0.332 RESID 60 (R): 7.947 -0.101 -0.076 0.726 -0.594 0.706 RESID 61 (K): -0.254 0.521 0.912 0.937 0.983 0.055 RESID 62 (W): -3.445 -0.081 -1.672 1.202 0.730 -0.825 RESID 63 (E): -1.772 1.619 1.420 0.783 3.204 0.455 RESID 64 (T): 1.223 0.431 -0.736 1.730 0.659 1.110 RESID 65 (T): 0.188 0.872 0.291 0.350 0.647 0.047 RESID 66 (F): -1.561 0.124 -0.399 3.413 5.666 0.949 RESID 67 (K): -2.583 0.640 0.118 0.688 1.042 0.587 RESID 68 (K): 8.665 0.868 2.219 1.366 3.687 0.147 RESID 69 (T): 5.462 -0.180 0.373 0.628 1.963 0.725 RESID 70 (S): -8.447 -0.421 -0.136 1.402 0.661 0.042 RESID 71 (D): -2.902 0.012 -1.016 -0.887 2.103 -0.507 RESID 72 (D): 0.855 -0.217 -0.606 2.010 3.303 0.132 RESID 73 (G): -3.064 ----- -1.196 -0.471 ----- 0.282 RESID 74 (E): -1.627 -0.021 -1.039 -0.011 -0.121 0.669 RESID 75 (V): 1.271 0.580 0.064 2.260 -1.643 -0.459 RESID 76 (Y): 0.432 0.516 1.256 1.544 2.571 0.698 RESID 77 (Y): -6.908 1.760 1.117 1.484 2.944 1.261 RESID 78 (S): 2.682 0.150 0.545 -0.631 0.883 0.884 RESID 79 (E): 3.100 0.100 1.565 0.890 0.736 -0.133 RESID 80 (E): 0.306 -0.098 0.899 1.543 1.158 0.081 RESID 81 (A): -2.487 0.025 -0.649 1.161 1.719 -0.392 RESID 82 (K): 1.833 0.095 0.531 0.010 0.608 0.015 RESID 83 (K): -0.281 0.650 -1.621 0.281 3.304 -0.006 RESID 84 (K): 5.220 1.664 1.005 1.678 1.797 1.067 RESID 85 (V): 3.255 -0.099 -1.177 1.407 0.903 1.669 RESID 86 (E): -3.880 0.458 0.708 0.878 0.634 0.277 RESID 87 (V): -2.719 0.163 1.478 -0.623 -0.093 0.152 RESID 88 (L): -1.059 -0.257 0.375 1.553 1.630 0.692 RESID 89 (D): -2.890 0.065 -0.141 1.168 2.212 -0.952 RESID 90 (T): 0.370 -0.544 -2.414 -0.780 -1.531 -0.325 RESID 91 (D): -3.643 0.378 1.036 0.884 -0.862 -1.263 RESID 92 (Y): -0.859 -0.308 -1.712 3.846 1.085 2.135 RESID 93 (K): -6.093 0.625 -1.313 1.127 5.034 0.108 RESID 94 (S): 10.856 0.293 ----- 2.131 4.104 3.748 RESID 95 (Y): 6.252 1.035 0.862 1.699 2.938 1.330 RESID 96 (A): 0.195 -0.218 -0.377 1.949 1.512 0.710 RESID 97 (V): -1.988 -0.423 -0.120 2.800 -0.335 0.218 RESID 98 (I): 3.755 0.288 0.673 0.184 0.207 1.287 RESID 99 (Y): -1.393 0.386 0.145 0.765 2.658 1.249 RESID 100 (A): 2.674 0.834 0.117 1.229 3.435 0.822 RESID 101 (T): -1.331 0.740 0.820 0.685 1.877 1.079 RESID 102 (R): -2.677 0.365 0.497 0.794 2.116 0.731 RESID 103 (V): -3.555 0.023 1.713 2.603 -1.415 -0.272 RESID 104 (K): 1.332 -0.144 0.216 1.765 1.725 -0.033 RESID 106 (G): 22.634 ----- ----- 1.059 ----- -0.056 RESID 107 (R): 0.222 -0.024 -0.342 0.537 0.108 -0.049 RESID 108 (T): 0.420 -0.107 -0.105 2.506 -0.886 0.246 RESID 109 (L): 4.289 -0.191 1.608 -0.153 -0.002 0.694 RESID 110 (H): -1.766 0.874 1.564 1.345 1.775 0.290 RESID 111 (M): 6.708 -0.317 0.367 1.761 0.698 0.108 RESID 112 (M): 1.124 0.325 0.644 1.168 0.975 0.792 RESID 113 (R): -3.062 0.102 -0.485 1.040 4.873 0.826 RESID 114 (L): -0.876 -0.138 -0.275 0.940 0.299 -0.774 RESID 115 (Y): 0.467 0.404 0.517 1.343 1.155 0.180 RESID 116 (S): -1.278 0.631 0.857 0.755 2.624 1.553 RESID 117 (R): 4.219 -0.469 -0.305 1.680 1.708 0.244 RESID 118 (S): 0.886 0.308 1.248 0.306 0.915 0.606 RESID 119 (P): ----- -0.472 -1.034 0.718 0.071 ----- RESID 120 (E): 0.618 -0.067 -0.862 -0.359 -1.057 -0.068 RESID 121 (V): 5.396 -0.105 -1.286 0.193 1.076 -0.562 RESID 122 (S): 0.080 -0.062 ----- 2.093 0.293 0.157 RESID 123 (P): ----- ----- -1.786 0.446 ----- ----- RESID 124 (A): 1.336 -0.090 0.708 1.203 0.943 0.330 RESID 125 (A): -0.065 0.076 -0.498 0.769 0.961 -0.762 RESID 126 (T): -1.289 0.011 -0.225 1.953 -0.908 0.234 RESID 127 (A): -1.823 -0.109 1.877 1.307 0.468 0.485 RESID 128 (I): 1.285 -0.062 0.195 2.256 2.639 -0.480 RESID 129 (F): -0.330 -0.077 -1.162 2.023 2.275 0.633 RESID 130 (R): -2.534 -0.057 1.088 1.876 0.637 0.689 RESID 131 (K): 0.915 0.060 0.357 0.753 0.914 -0.045 RESID 132 (L): 1.152 -0.104 0.507 0.775 1.323 0.619 RESID 133 (A): 2.093 0.239 0.530 1.204 -1.056 0.899 RESID 134 (G): 0.608 ----- 1.225 1.248 ----- -0.295 RESID 135 (E): 0.211 -0.094 -0.688 0.728 0.975 -0.137 RESID 136 (R): 1.760 -0.306 -1.581 0.899 -0.903 -0.119 RESID 137 (N): -5.349 -0.237 0.013 1.472 0.528 -0.789 RESID 138 (Y): 0.285 0.686 -0.398 0.561 -1.328 -0.115 RESID 139 (T): -0.811 0.102 -0.371 0.852 0.206 -0.064 RESID 140 (D): -6.907 0.018 0.521 1.512 1.983 -0.217 RESID 141 (E): -2.375 0.215 -1.247 0.721 1.378 0.416 RESID 142 (M): 1.255 0.085 -2.776 0.039 -0.176 0.126 RESID 143 (V): -2.504 -0.004 1.523 2.394 0.478 -0.753 RESID 144 (A): -1.506 -0.055 -0.733 0.803 1.481 1.405 RESID 145 (M): -0.826 0.330 1.133 -1.269 -2.953 -0.041 RESID 146 (L): 1.024 -0.324 -0.070 2.614 -1.401 -0.583 RESID 147 (P): ----- -0.201 -1.009 1.185 0.790 ----- RESID 148 (R): 1.987 0.187 -0.362 0.566 2.357 -0.026 RESID 149 (Q): -6.410 0.580 -0.541 -1.231 0.627 -0.387 RESID 150 (E): -5.929 -0.083 0.402 1.552 1.156 0.012 RESID 151 (E): -2.970 -0.169 0.297 2.532 1.618 -0.863 RESID 152 (C): 4.217 0.227 -0.256 -4.220 4.930 1.520 RESID 153 (T): 4.812 0.224 0.283 -1.530 1.741 0.428 RESID 154 (V): -5.569 -0.267 0.719 0.314 -0.104 -1.225 RESID 155 (D): 1.484 -0.309 1.008 2.404 -0.586 -0.102 RESID 156 (E): 0.719 -0.487 -1.029 1.736 1.432 0.049 DATA CS_STAT_INFO N RMS: 3.694 ppm Count: 145 Average Difference: -0.011 +/- 3.706 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 147 Average Difference: -0.137 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 143 Average Difference: 0.022 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 151 Average Difference: -1.027 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.888 ppm Count: 144 Average Difference: -1.170 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 145 Average Difference: -0.237 +/- 0.719 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 177.723 -1.923 RESID 4 (P): CA 64.300 64.300 64.894 -0.593 RESID 4 (P): CB 33.000 33.000 31.792 1.208 RESID 5 (D): N 119.400 119.400 116.677 2.723 RESID 5 (D): HA 4.510 4.510 4.304 0.206 RESID 5 (D): C 177.100 177.100 178.266 -1.166 RESID 5 (D): CA 54.800 54.800 57.469 -2.669 RESID 5 (D): CB 42.400 42.400 40.011 2.389 RESID 5 (D): H 8.090 8.090 8.629 -0.539 RESID 6 (R): N 124.800 124.800 120.044 4.756 RESID 6 (R): C 177.300 177.300 178.230 -0.930 RESID 6 (R): CA 59.000 59.000 58.810 0.190 RESID 6 (R): CB 30.500 30.500 30.064 0.436 RESID 6 (R): H 8.590 8.590 8.025 0.565 RESID 7 (S): N 113.800 113.800 114.255 -0.455 RESID 7 (S): CA 62.400 62.400 61.420 0.980 RESID 7 (S): CB 63.800 63.800 62.430 1.370 RESID 7 (S): H 8.240 8.240 7.614 0.626 RESID 8 (E): N 120.200 120.200 120.667 -0.467 RESID 8 (E): HA 4.330 4.330 4.046 0.284 RESID 8 (E): C 177.100 177.100 178.518 -1.418 RESID 8 (E): CA 58.700 58.700 58.390 0.310 RESID 8 (E): CB 30.900 30.900 29.784 1.116 RESID 8 (E): H 8.030 8.030 7.834 0.196 RESID 9 (I): N 112.800 112.800 118.244 -5.444 RESID 9 (I): HA 4.350 4.350 3.685 0.665 RESID 9 (I): C 175.000 175.000 175.178 -0.178 RESID 9 (I): CA 63.400 63.400 60.770 2.630 RESID 9 (I): CB 40.000 40.000 37.219 2.781 RESID 9 (I): H 7.530 7.530 7.267 0.263 RESID 10 (A): N 120.400 120.400 121.973 -1.573 RESID 10 (A): HA 4.070 4.070 4.650 -0.580 RESID 10 (A): C 177.500 177.500 177.394 0.106 RESID 10 (A): CA 54.000 54.000 53.995 0.005 RESID 10 (A): CB 20.400 20.400 19.068 1.332 RESID 10 (A): H 7.410 7.410 8.174 -0.764 RESID 11 (G): N 108.300 108.300 110.257 -1.957 RESID 11 (G): C 173.700 173.700 173.779 -0.079 RESID 11 (G): CA 45.300 45.300 45.079 0.221 RESID 11 (G): H 8.780 8.780 8.711 0.069 RESID 12 (K): N 122.300 122.300 121.469 0.831 RESID 12 (K): HA 4.830 4.830 4.984 -0.154 RESID 12 (K): C 175.900 175.900 174.165 1.735 RESID 12 (K): CA 58.300 58.300 56.133 2.167 RESID 12 (K): CB 35.000 35.000 34.634 0.366 RESID 12 (K): H 8.740 8.740 7.652 1.088 RESID 13 (W): N 126.000 126.000 126.493 -0.493 RESID 13 (W): HA 4.630 4.630 5.026 -0.396 RESID 13 (W): C 173.300 173.300 174.766 -1.466 RESID 13 (W): CA 57.700 57.700 56.423 1.277 RESID 13 (W): CB 35.400 35.400 32.072 3.328 RESID 13 (W): H 9.440 9.440 9.758 -0.318 RESID 14 (Y): N 118.300 118.300 123.485 -5.185 RESID 14 (Y): HA 5.050 5.050 5.014 0.036 RESID 14 (Y): C 175.400 175.400 175.063 0.337 RESID 14 (Y): CA 58.800 58.800 57.304 1.496 RESID 14 (Y): CB 41.500 41.500 40.403 1.097 RESID 14 (Y): H 9.370 9.370 9.170 0.200 RESID 15 (V): N 124.200 124.200 124.644 -0.444 RESID 15 (V): HA 4.040 4.040 3.415 0.625 RESID 15 (V): C 175.500 175.500 175.081 0.419 RESID 15 (V): CA 62.700 62.700 61.715 0.985 RESID 15 (V): CB 32.400 32.400 31.852 0.549 RESID 15 (V): H 9.000 9.000 8.565 0.435 RESID 16 (V): N 114.600 114.600 121.719 -7.119 RESID 16 (V): HA 4.650 4.650 4.525 0.125 RESID 16 (V): C 175.900 175.900 174.012 1.888 RESID 16 (V): CA 62.200 62.200 60.641 1.559 RESID 16 (V): CB 33.600 33.600 32.720 0.880 RESID 16 (V): H 8.420 8.420 8.571 -0.151 RESID 17 (A): N 122.900 122.900 120.972 1.928 RESID 17 (A): HA 5.270 5.270 4.880 0.390 RESID 17 (A): C 174.200 174.200 174.815 -0.615 RESID 17 (A): CA 53.100 53.100 52.267 0.833 RESID 17 (A): CB 24.100 24.100 21.090 3.010 RESID 17 (A): H 7.590 7.590 7.292 0.298 RESID 18 (L): N 118.000 118.000 118.380 -0.380 RESID 18 (L): HA 5.440 5.440 5.797 -0.357 RESID 18 (L): C 176.100 176.100 175.233 0.867 RESID 18 (L): CA 54.000 54.000 52.098 1.902 RESID 18 (L): CB 49.800 49.800 45.578 4.222 RESID 18 (L): H 8.570 8.570 8.152 0.418 RESID 19 (A): N 120.300 120.300 119.874 0.426 RESID 19 (A): HA 5.430 5.430 5.353 0.077 RESID 19 (A): C 174.400 174.400 176.010 -1.610 RESID 19 (A): CA 52.700 52.700 51.427 1.273 RESID 19 (A): CB 23.100 23.100 22.364 0.736 RESID 19 (A): H 8.360 8.360 8.794 -0.434 RESID 20 (S): N 114.200 114.200 116.815 -2.615 RESID 20 (S): HA 3.890 3.890 4.845 -0.955 RESID 20 (S): C 170.700 170.700 172.446 -1.746 RESID 20 (S): CA 57.200 57.200 57.615 -0.415 RESID 20 (S): CB 64.200 64.200 64.808 -0.609 RESID 20 (S): H 7.450 7.450 8.734 -1.284 RESID 21 (N): N 117.500 117.500 116.833 0.667 RESID 21 (N): HA 5.220 5.220 4.711 0.509 RESID 21 (N): C 176.500 176.500 174.762 1.738 RESID 21 (N): CA 52.500 52.500 53.079 -0.579 RESID 21 (N): CB 40.300 40.300 40.684 -0.384 RESID 21 (N): H 7.980 7.980 8.616 -0.636 RESID 22 (T): N 112.100 112.100 118.073 -5.973 RESID 22 (T): HA 4.420 4.420 3.802 0.618 RESID 22 (T): C 174.800 174.800 174.797 0.003 RESID 22 (T): CA 63.200 63.200 62.020 1.180 RESID 22 (T): CB 71.800 71.800 68.564 3.236 RESID 22 (T): H 8.140 8.140 7.709 0.431 RESID 23 (E): N 122.700 122.700 129.509 -6.809 RESID 23 (E): HA 4.750 4.750 3.815 0.935 RESID 23 (E): C 178.800 178.800 178.240 0.560 RESID 23 (E): CA 61.300 61.300 59.423 1.877 RESID 23 (E): CB 30.300 30.300 28.987 1.313 RESID 23 (E): H 8.980 8.980 8.409 0.571 RESID 24 (F): N 118.200 118.200 117.923 0.277 RESID 24 (F): HA 3.980 3.980 4.148 -0.168 RESID 24 (F): C 175.900 175.900 177.910 -2.010 RESID 24 (F): CA 62.900 62.900 60.426 2.474 RESID 24 (F): CB 40.700 40.700 37.072 3.628 RESID 24 (F): H 8.610 8.610 6.612 1.998 RESID 25 (F): N 119.000 119.000 116.703 2.297 RESID 25 (F): HA 3.840 3.840 4.502 -0.662 RESID 25 (F): C 176.500 176.500 177.977 -1.477 RESID 25 (F): CA 62.800 62.800 57.652 5.148 RESID 25 (F): CB 40.400 40.400 37.919 2.481 RESID 25 (F): H 7.730 7.730 7.076 0.654 RESID 26 (L): N 115.900 115.900 121.880 -5.980 RESID 26 (L): HA 3.730 3.730 4.062 -0.332 RESID 26 (L): C 179.200 179.200 178.467 0.733 RESID 26 (L): CA 58.700 58.700 57.705 0.996 RESID 26 (L): CB 42.000 42.000 41.736 0.264 RESID 26 (L): H 8.380 8.380 8.871 -0.491 RESID 27 (R): N 116.900 116.900 119.196 -2.296 RESID 27 (R): HA 4.110 4.110 4.015 0.095 RESID 27 (R): C 178.400 178.400 177.797 0.603 RESID 27 (R): CA 59.200 59.200 59.075 0.125 RESID 27 (R): CB 32.100 32.100 30.139 1.961 RESID 27 (R): H 7.720 7.720 8.457 -0.737 RESID 28 (E): N 116.000 116.000 117.779 -1.779 RESID 28 (E): HA 4.360 4.360 4.293 0.067 RESID 28 (E): C 178.200 178.200 179.017 -0.817 RESID 28 (E): CA 56.700 56.700 58.725 -2.025 RESID 28 (E): CB 30.900 30.900 30.090 0.810 RESID 28 (E): H 7.660 7.660 7.662 -0.002 RESID 29 (K): N 120.700 120.700 120.286 0.414 RESID 29 (K): HA 4.140 4.140 4.089 0.051 RESID 29 (K): C 177.900 177.900 178.756 -0.856 RESID 29 (K): CA 59.900 59.900 59.398 0.502 RESID 29 (K): CB 31.400 31.400 32.266 -0.866 RESID 29 (K): H 7.910 7.910 8.668 -0.758 RESID 30 (D): N 118.800 118.800 116.955 1.845 RESID 30 (D): HA 4.390 4.390 4.513 -0.123 RESID 30 (D): C 177.000 177.000 177.439 -0.439 RESID 30 (D): CA 57.200 57.200 56.261 0.939 RESID 30 (D): CB 40.600 40.600 40.583 0.017 RESID 30 (D): H 8.390 8.390 7.893 0.497 RESID 31 (K): N 118.000 118.000 116.500 1.500 RESID 31 (K): HA 4.390 4.390 4.410 -0.020 RESID 31 (K): C 177.200 177.200 176.612 0.588 RESID 31 (K): CA 57.000 57.000 56.687 0.313 RESID 31 (K): CB 34.200 34.200 33.147 1.053 RESID 31 (K): H 8.110 8.110 8.228 -0.118 RESID 32 (M): N 120.300 120.300 117.430 2.870 RESID 32 (M): HA 4.520 4.520 4.590 -0.070 RESID 32 (M): C 176.200 176.200 175.273 0.927 RESID 32 (M): CA 58.000 58.000 56.072 1.929 RESID 32 (M): CB 33.500 33.500 33.558 -0.058 RESID 32 (M): H 7.240 7.240 7.351 -0.111 RESID 33 (K): N 120.200 120.200 117.003 3.197 RESID 33 (K): HA 4.700 4.700 4.526 0.174 RESID 33 (K): C 173.000 173.000 176.321 -3.321 RESID 33 (K): CA 56.100 56.100 53.967 2.133 RESID 33 (K): CB 39.100 39.100 34.239 4.861 RESID 33 (K): H 8.560 8.560 8.219 0.341 RESID 34 (M): N 118.300 118.300 120.166 -1.866 RESID 34 (M): HA 4.080 4.080 4.148 -0.068 RESID 34 (M): C 173.800 173.800 175.382 -1.582 RESID 34 (M): CA 59.500 59.500 56.998 2.502 RESID 34 (M): CB 35.700 35.700 33.232 2.468 RESID 34 (M): H 8.370 8.370 8.003 0.367 RESID 35 (A): N 126.000 126.000 126.123 -0.123 RESID 35 (A): HA 5.260 5.260 4.891 0.369 RESID 35 (A): C 176.100 176.100 175.730 0.370 RESID 35 (A): CA 50.600 50.600 50.260 0.340 RESID 35 (A): CB 23.800 23.800 22.429 1.371 RESID 35 (A): H 7.360 7.360 8.342 -0.982 RESID 36 (M): N 117.100 117.100 114.853 2.247 RESID 36 (M): HA 5.280 5.280 5.702 -0.422 RESID 36 (M): C 172.600 172.600 174.694 -2.094 RESID 36 (M): CA 56.100 56.100 52.492 3.608 RESID 36 (M): CB 39.600 39.600 36.583 3.017 RESID 36 (M): H 8.920 8.920 9.095 -0.175 RESID 37 (A): N 121.700 121.700 120.175 1.525 RESID 37 (A): HA 5.430 5.430 4.782 0.648 RESID 37 (A): C 175.400 175.400 174.767 0.633 RESID 37 (A): CA 51.200 51.200 51.861 -0.660 RESID 37 (A): CB 24.400 24.400 22.801 1.599 RESID 37 (A): H 8.980 8.980 9.036 -0.056 RESID 38 (R): N 120.400 120.400 120.645 -0.245 RESID 38 (R): HA 5.150 5.150 4.904 0.246 RESID 38 (R): C 174.900 174.900 173.868 1.032 RESID 38 (R): CA 55.200 55.200 55.267 -0.066 RESID 38 (R): CB 34.600 34.600 33.840 0.760 RESID 38 (R): H 9.180 9.180 7.982 1.198 RESID 39 (I): N 126.000 126.000 125.089 0.911 RESID 39 (I): HA 4.920 4.920 4.772 0.148 RESID 39 (I): C 175.100 175.100 174.319 0.781 RESID 39 (I): CA 60.200 60.200 59.046 1.154 RESID 39 (I): CB 41.400 41.400 41.268 0.132 RESID 39 (I): H 8.930 8.930 8.546 0.384 RESID 40 (S): N 121.700 121.700 120.946 0.754 RESID 40 (S): HA 4.630 4.630 4.753 -0.123 RESID 40 (S): CA 57.900 57.900 56.512 1.388 RESID 40 (S): CB 66.300 66.300 65.830 0.470 RESID 40 (S): H 8.780 8.780 8.662 0.118 RESID 41 (F): N 122.300 122.300 125.076 -2.776 RESID 41 (F): HA 4.650 4.650 4.719 -0.069 RESID 41 (F): C 175.900 175.900 175.721 0.179 RESID 41 (F): CA 60.100 60.100 56.690 3.410 RESID 41 (F): CB 40.700 40.700 38.624 2.076 RESID 41 (F): H 9.080 9.080 8.866 0.214 RESID 42 (L): N 125.100 125.100 124.974 0.126 RESID 42 (L): HA 4.630 4.630 4.191 0.439 RESID 42 (L): C 176.400 176.400 177.599 -1.199 RESID 42 (L): CA 55.500 55.500 55.887 -0.387 RESID 42 (L): CB 43.800 43.800 42.561 1.239 RESID 42 (L): H 8.540 8.540 7.801 0.739 RESID 43 (G): N 108.700 108.700 103.213 5.487 RESID 43 (G): C 173.700 173.700 173.907 -0.207 RESID 43 (G): CA 45.900 45.900 44.952 0.948 RESID 43 (G): H 8.310 8.310 7.840 0.470 RESID 44 (E): N 120.300 120.300 120.747 -0.447 RESID 44 (E): HA 4.110 4.110 3.784 0.326 RESID 44 (E): C 177.200 177.200 176.189 1.011 RESID 44 (E): CA 59.600 59.600 58.730 0.870 RESID 44 (E): CB 30.800 30.800 29.634 1.166 RESID 44 (E): H 8.900 8.900 8.817 0.083 RESID 45 (D): N 115.200 115.200 115.562 -0.362 RESID 45 (D): HA 4.870 4.870 4.890 -0.020 RESID 45 (D): C 174.500 174.500 175.636 -1.136 RESID 45 (D): CA 54.800 54.800 53.729 1.071 RESID 45 (D): CB 42.700 42.700 40.326 2.374 RESID 45 (D): H 8.500 8.500 8.126 0.374 RESID 46 (E): N 117.800 117.800 119.336 -1.536 RESID 46 (E): HA 5.570 5.570 5.033 0.537 RESID 46 (E): C 174.800 174.800 173.512 1.288 RESID 46 (E): CA 56.300 56.300 56.463 -0.163 RESID 46 (E): CB 35.000 35.000 33.003 1.997 RESID 46 (E): H 7.450 7.450 8.378 -0.928 RESID 47 (L): N 124.200 124.200 121.181 3.019 RESID 47 (L): HA 4.880 4.880 5.058 -0.178 RESID 47 (L): C 173.900 173.900 174.315 -0.415 RESID 47 (L): CA 55.300 55.300 52.919 2.381 RESID 47 (L): CB 46.100 46.100 45.703 0.397 RESID 47 (L): H 9.160 9.160 8.640 0.520 RESID 48 (K): N 123.800 123.800 121.547 2.253 RESID 48 (K): HA 4.950 4.950 4.584 0.366 RESID 48 (K): C 174.300 174.300 174.312 -0.012 RESID 48 (K): CA 56.000 56.000 55.326 0.674 RESID 48 (K): CB 35.800 35.800 34.642 1.158 RESID 48 (K): H 9.020 9.020 8.426 0.594 RESID 49 (V): N 126.600 126.600 125.892 0.708 RESID 49 (V): HA 4.610 4.610 4.712 -0.102 RESID 49 (V): C 173.800 173.800 173.550 0.250 RESID 49 (V): CA 61.300 61.300 59.340 1.960 RESID 49 (V): CB 35.300 35.300 35.836 -0.536 RESID 49 (V): H 8.920 8.920 8.152 0.768 RESID 50 (S): N 120.900 120.900 121.225 -0.325 RESID 50 (S): HA 4.860 4.860 4.609 0.251 RESID 50 (S): CA 57.300 57.300 56.963 0.337 RESID 50 (S): CB 65.100 65.100 65.788 -0.688 RESID 50 (S): H 8.360 8.360 8.595 -0.235 RESID 51 (Y): N 122.000 122.000 121.325 0.675 RESID 51 (Y): HA 4.850 4.850 4.741 0.109 RESID 51 (Y): C 176.800 176.800 174.039 2.761 RESID 51 (Y): CA 58.200 58.200 56.840 1.360 RESID 51 (Y): CB 42.600 42.600 40.764 1.836 RESID 51 (Y): H 8.990 8.990 8.245 0.745 RESID 52 (A): N 124.000 124.000 126.116 -2.116 RESID 52 (A): HA 4.870 4.870 5.216 -0.346 RESID 52 (A): C 174.800 174.800 175.177 -0.377 RESID 52 (A): CA 53.000 53.000 50.611 2.389 RESID 52 (A): CB 21.800 21.800 21.339 0.461 RESID 52 (A): H 8.640 8.640 9.411 -0.771 RESID 53 (V): N 124.300 124.300 124.373 -0.073 RESID 53 (V): HA 4.770 4.770 4.512 0.258 RESID 53 (V): C 174.200 174.200 173.891 0.309 RESID 53 (V): CA 59.300 59.300 59.273 0.027 RESID 53 (V): CB 36.500 36.500 35.372 1.128 RESID 53 (V): H 9.120 9.120 8.400 0.720 RESID 54 (P): HA 4.700 4.700 4.583 0.117 RESID 54 (P): CA 64.700 64.700 61.908 2.792 RESID 54 (P): CB 32.900 32.900 30.636 2.264 RESID 55 (K): N 121.100 121.100 124.908 -3.808 RESID 55 (K): HA 4.930 4.930 4.633 0.297 RESID 55 (K): CA 54.600 54.600 54.032 0.568 RESID 55 (K): CB 33.400 33.400 32.114 1.286 RESID 55 (K): H 8.040 8.040 7.499 0.541 RESID 56 (P): HA 4.280 4.280 4.117 0.163 RESID 56 (P): C 177.200 177.200 177.435 -0.235 RESID 56 (P): CA 66.400 66.400 65.409 0.991 RESID 56 (P): CB 32.300 32.300 32.018 0.282 RESID 57 (N): N 114.200 114.200 115.442 -1.242 RESID 57 (N): HA 4.720 4.720 4.617 0.103 RESID 57 (N): C 174.900 174.900 175.146 -0.246 RESID 57 (N): CA 54.000 54.000 53.174 0.826 RESID 57 (N): CB 39.300 39.300 39.391 -0.091 RESID 57 (N): H 8.370 8.370 8.081 0.289 RESID 58 (G): N 106.500 106.500 108.016 -1.516 RESID 58 (G): C 172.000 172.000 173.758 -1.758 RESID 58 (G): CA 47.000 47.000 44.904 2.096 RESID 58 (G): H 7.810 7.810 7.934 -0.124 RESID 60 (R): N 132.300 132.300 125.562 6.738 RESID 60 (R): HA 4.580 4.580 4.650 -0.070 RESID 60 (R): C 174.000 174.000 174.073 -0.073 RESID 60 (R): CA 56.500 56.500 55.758 0.742 RESID 60 (R): CB 32.400 32.400 32.585 -0.185 RESID 60 (R): H 9.120 9.120 8.530 0.590 RESID 61 (K): N 126.200 126.200 127.000 -0.800 RESID 61 (K): HA 5.520 5.520 5.533 -0.013 RESID 61 (K): C 175.900 175.900 175.200 0.700 RESID 61 (K): CA 56.100 56.100 55.054 1.046 RESID 61 (K): CB 36.100 36.100 35.192 0.908 RESID 61 (K): H 8.500 8.500 8.463 0.037 RESID 62 (W): N 121.900 121.900 124.200 -2.300 RESID 62 (W): HA 4.860 4.860 4.957 -0.097 RESID 62 (W): C 171.900 171.900 173.665 -1.765 RESID 62 (W): CA 57.700 57.700 56.086 1.614 RESID 62 (W): CB 31.300 31.300 30.080 1.220 RESID 62 (W): H 8.070 8.070 8.917 -0.847 RESID 63 (E): N 117.100 117.100 118.948 -1.848 RESID 63 (E): HA 5.610 5.610 4.329 1.281 RESID 63 (E): C 175.500 175.500 174.714 0.786 RESID 63 (E): CA 55.200 55.200 54.516 0.684 RESID 63 (E): CB 35.100 35.100 32.140 2.960 RESID 63 (E): H 8.450 8.450 8.269 0.181 RESID 64 (T): N 117.400 117.400 115.837 1.563 RESID 64 (T): HA 4.600 4.600 4.269 0.331 RESID 64 (T): C 171.800 171.800 172.544 -0.744 RESID 64 (T): CA 63.000 63.000 61.425 1.575 RESID 64 (T): CB 72.700 72.700 72.065 0.635 RESID 64 (T): H 8.980 8.980 7.834 1.146 RESID 65 (T): N 119.100 119.100 118.793 0.307 RESID 65 (T): HA 5.260 5.260 4.437 0.823 RESID 65 (T): C 173.700 173.700 173.810 -0.110 RESID 65 (T): CA 62.300 62.300 62.048 0.252 RESID 65 (T): CB 71.100 71.100 70.248 0.852 RESID 65 (T): H 8.380 8.380 8.300 0.080 RESID 66 (F): N 123.400 123.400 126.142 -2.742 RESID 66 (F): HA 4.830 4.830 4.740 0.090 RESID 66 (F): C 174.200 174.200 174.728 -0.528 RESID 66 (F): CA 58.100 58.100 54.738 3.362 RESID 66 (F): CB 45.600 45.600 40.352 5.248 RESID 66 (F): H 9.590 9.590 8.917 0.673 RESID 67 (K): N 119.700 119.700 122.409 -2.709 RESID 67 (K): HA 5.520 5.520 4.885 0.635 RESID 67 (K): C 176.500 176.500 176.432 0.068 RESID 67 (K): CA 55.500 55.500 54.781 0.719 RESID 67 (K): CB 37.300 37.300 36.106 1.194 RESID 67 (K): H 8.880 8.880 8.302 0.578 RESID 68 (K): N 129.100 129.100 120.217 8.883 RESID 68 (K): HA 4.880 4.880 4.010 0.870 RESID 68 (K): C 177.400 177.400 175.259 2.141 RESID 68 (K): CA 58.700 58.700 57.316 1.385 RESID 68 (K): CB 35.300 35.300 31.604 3.696 RESID 68 (K): H 8.850 8.850 8.751 0.099 RESID 69 (T): N 118.500 118.500 112.535 5.965 RESID 69 (T): HA 4.710 4.710 4.890 -0.180 RESID 69 (T): C 174.600 174.600 174.279 0.321 RESID 69 (T): CA 61.900 61.900 61.752 0.148 RESID 69 (T): CB 70.800 70.800 68.443 2.357 RESID 69 (T): H 8.720 8.720 7.846 0.874 RESID 70 (S): N 111.800 111.800 120.143 -8.343 RESID 70 (S): HA 4.420 4.420 4.832 -0.412 RESID 70 (S): C 174.500 174.500 174.283 0.217 RESID 70 (S): CA 59.300 59.300 57.881 1.419 RESID 70 (S): CB 64.400 64.400 64.788 -0.388 RESID 70 (S): H 8.350 8.350 8.089 0.261 RESID 71 (D): N 121.100 121.100 124.648 -3.548 RESID 71 (D): HA 4.380 4.380 4.364 0.016 RESID 71 (D): C 175.600 175.600 176.687 -1.087 RESID 71 (D): CA 56.100 56.100 56.865 -0.765 RESID 71 (D): CB 43.000 43.000 40.919 2.081 RESID 71 (D): H 7.960 7.960 8.504 -0.544 RESID 72 (D): N 121.000 121.000 120.137 0.863 RESID 72 (D): HA 4.450 4.450 4.665 -0.215 RESID 72 (D): C 175.900 175.900 176.550 -0.650 RESID 72 (D): CA 56.100 56.100 54.076 2.024 RESID 72 (D): CB 42.100 42.100 38.840 3.260 RESID 72 (D): H 8.500 8.500 8.361 0.139 RESID 73 (G): N 109.100 109.100 112.358 -3.258 RESID 73 (G): C 172.800 172.800 174.010 -1.210 RESID 73 (G): CA 45.500 45.500 45.991 -0.491 RESID 73 (G): H 8.200 8.200 7.927 0.273 RESID 74 (E): N 123.300 123.300 124.901 -1.601 RESID 74 (E): HA 4.770 4.770 4.791 -0.021 RESID 74 (E): C 173.600 173.600 174.647 -1.047 RESID 74 (E): CA 55.400 55.400 55.412 -0.012 RESID 74 (E): CB 30.600 30.600 30.729 -0.129 RESID 74 (E): H 8.780 8.780 8.111 0.669 RESID 75 (V): N 123.500 123.500 122.262 1.238 RESID 75 (V): HA 5.040 5.040 4.581 0.459 RESID 75 (V): C 174.100 174.100 174.014 0.086 RESID 75 (V): CA 62.500 62.500 60.295 2.205 RESID 75 (V): CB 34.000 34.000 35.705 -1.705 RESID 75 (V): H 7.870 7.870 8.339 -0.469 RESID 76 (Y): N 125.000 125.000 125.409 -0.409 RESID 76 (Y): HA 5.240 5.240 5.064 0.176 RESID 76 (Y): C 174.300 174.300 173.228 1.072 RESID 76 (Y): CA 57.800 57.800 55.126 2.674 RESID 76 (Y): CB 43.700 43.700 41.327 2.373 RESID 76 (Y): H 9.360 9.360 8.567 0.793 RESID 77 (Y): N 120.500 120.500 127.283 -6.783 RESID 77 (Y): HA 5.880 5.880 4.083 1.796 RESID 77 (Y): C 174.600 174.600 173.442 1.158 RESID 77 (Y): CA 58.000 58.000 56.537 1.463 RESID 77 (Y): CB 44.600 44.600 41.649 2.951 RESID 77 (Y): H 9.480 9.480 8.198 1.282 RESID 78 (S): N 125.100 125.100 122.080 3.020 RESID 78 (S): HA 4.830 4.830 4.774 0.056 RESID 78 (S): C 174.300 174.300 173.572 0.728 RESID 78 (S): CA 55.600 55.600 56.478 -0.878 RESID 78 (S): CB 64.400 64.400 63.739 0.661 RESID 78 (S): H 8.570 8.570 7.606 0.964 RESID 79 (E): N 130.000 130.000 126.630 3.370 RESID 79 (E): HA 3.980 3.980 3.872 0.108 RESID 79 (E): C 178.600 178.600 177.261 1.339 RESID 79 (E): CA 60.100 60.100 59.579 0.521 RESID 79 (E): CB 30.500 30.500 29.674 0.826 RESID 79 (E): H 8.670 8.670 8.762 -0.092 RESID 80 (E): N 118.900 118.900 118.991 -0.091 RESID 80 (E): HA 4.000 4.000 4.143 -0.143 RESID 80 (E): C 177.700 177.700 177.002 0.698 RESID 80 (E): CA 60.000 60.000 58.833 1.167 RESID 80 (E): CB 30.500 30.500 28.979 1.521 RESID 80 (E): H 8.560 8.560 8.538 0.022 RESID 81 (A): N 117.600 117.600 119.993 -2.393 RESID 81 (A): HA 4.390 4.390 4.369 0.021 RESID 81 (A): C 176.000 176.000 177.008 -1.008 RESID 81 (A): CA 52.400 52.400 51.261 1.139 RESID 81 (A): CB 20.600 20.600 18.677 1.923 RESID 81 (A): H 7.410 7.410 7.816 -0.406 RESID 82 (K): N 118.300 118.300 116.663 1.637 RESID 82 (K): HA 3.870 3.870 3.759 0.111 RESID 82 (K): C 175.100 175.100 174.586 0.514 RESID 82 (K): CA 57.200 57.200 57.251 -0.051 RESID 82 (K): CB 30.300 30.300 29.730 0.570 RESID 82 (K): H 7.830 7.830 7.746 0.084 RESID 83 (K): N 118.400 118.400 118.582 -0.182 RESID 83 (K): HA 5.440 5.440 4.801 0.639 RESID 83 (K): C 172.400 172.400 173.888 -1.488 RESID 83 (K): CA 55.500 55.500 55.295 0.205 RESID 83 (K): CB 40.100 40.100 36.913 3.187 RESID 83 (K): H 7.150 7.150 7.143 0.007 RESID 84 (K): N 130.000 130.000 124.357 5.643 RESID 84 (K): HA 5.680 5.680 3.980 1.700 RESID 84 (K): C 174.900 174.900 174.002 0.898 RESID 84 (K): CA 55.700 55.700 54.093 1.607 RESID 84 (K): CB 38.000 38.000 36.107 1.893 RESID 84 (K): H 9.540 9.540 8.243 1.297 RESID 85 (V): N 121.100 121.100 117.769 3.331 RESID 85 (V): HA 4.980 4.980 5.069 -0.089 RESID 85 (V): C 173.000 173.000 174.180 -1.180 RESID 85 (V): CA 61.400 61.400 59.980 1.420 RESID 85 (V): CB 36.700 36.700 35.807 0.893 RESID 85 (V): H 9.510 9.510 7.857 1.653 RESID 86 (E): N 123.700 123.700 127.553 -3.853 RESID 86 (E): HA 5.320 5.320 4.862 0.458 RESID 86 (E): C 175.800 175.800 175.082 0.718 RESID 86 (E): CA 54.700 54.700 53.816 0.884 RESID 86 (E): CB 34.200 34.200 33.593 0.607 RESID 86 (E): H 8.830 8.830 8.544 0.286 RESID 87 (V): N 125.400 125.400 128.033 -2.633 RESID 87 (V): HA 4.170 4.170 4.010 0.160 RESID 87 (V): C 176.000 176.000 174.518 1.482 RESID 87 (V): CA 63.500 63.500 64.132 -0.632 RESID 87 (V): CB 32.000 32.000 32.078 -0.078 RESID 87 (V): H 8.760 8.760 8.520 0.240 RESID 88 (L): N 128.000 128.000 129.228 -1.228 RESID 88 (L): HA 4.390 4.390 4.617 -0.227 RESID 88 (L): C 177.200 177.200 176.853 0.347 RESID 88 (L): CA 57.000 57.000 55.229 1.771 RESID 88 (L): CB 44.200 44.200 42.626 1.574 RESID 88 (L): H 8.990 8.990 8.404 0.586 RESID 89 (D): N 113.900 113.900 116.362 -2.462 RESID 89 (D): HA 4.780 4.780 4.745 0.035 RESID 89 (D): C 173.900 173.900 173.986 -0.086 RESID 89 (D): CA 55.900 55.900 54.703 1.197 RESID 89 (D): CB 46.600 46.600 44.008 2.592 RESID 89 (D): H 7.140 7.140 8.037 -0.897 RESID 90 (T): N 119.500 119.500 118.660 0.840 RESID 90 (T): HA 3.800 3.800 4.331 -0.531 RESID 90 (T): C 169.800 169.800 172.200 -2.400 RESID 90 (T): CA 61.500 61.500 61.975 -0.475 RESID 90 (T): CB 69.200 69.200 70.184 -0.984 RESID 90 (T): H 8.070 8.070 8.312 -0.242 RESID 91 (D): N 122.400 122.400 126.005 -3.605 RESID 91 (D): HA 4.850 4.850 4.485 0.365 RESID 91 (D): C 176.800 176.800 175.719 1.081 RESID 91 (D): CA 53.900 53.900 53.201 0.699 RESID 91 (D): CB 41.900 41.900 42.140 -0.240 RESID 91 (D): H 6.790 6.790 8.107 -1.317 RESID 92 (Y): N 115.100 115.100 115.918 -0.818 RESID 92 (Y): HA 3.510 3.510 3.831 -0.321 RESID 92 (Y): C 173.900 173.900 175.632 -1.732 RESID 92 (Y): CA 62.300 62.300 58.469 3.830 RESID 92 (Y): CB 36.600 36.600 35.535 1.065 RESID 92 (Y): H 9.420 9.420 7.314 2.106 RESID 93 (K): N 112.300 112.300 118.791 -6.491 RESID 93 (K): HA 4.670 4.670 4.033 0.637 RESID 93 (K): C 175.600 175.600 176.483 -0.883 RESID 93 (K): CA 59.500 59.500 58.400 1.101 RESID 93 (K): CB 37.800 37.800 32.708 5.093 RESID 93 (K): H 8.080 8.080 8.139 -0.059 RESID 94 (S): N 120.300 120.300 107.996 12.304 RESID 94 (S): HA 4.820 4.820 4.539 0.281 RESID 94 (S): CA 61.200 61.200 58.677 2.523 RESID 94 (S): CB 68.800 68.800 65.671 3.129 RESID 94 (S): H 11.420 11.420 7.644 3.776 RESID 95 (Y): N 122.700 122.700 116.393 6.307 RESID 95 (Y): HA 6.150 6.150 5.196 0.954 RESID 95 (Y): C 173.500 173.500 172.881 0.619 RESID 95 (Y): CA 58.600 58.600 57.216 1.384 RESID 95 (Y): CB 42.600 42.600 39.845 2.755 RESID 95 (Y): H 8.490 8.490 7.085 1.405 RESID 96 (A): N 120.900 120.900 120.364 0.536 RESID 96 (A): HA 4.550 4.550 4.745 -0.195 RESID 96 (A): C 174.700 174.700 174.959 -0.259 RESID 96 (A): CA 53.500 53.500 51.703 1.797 RESID 96 (A): CB 23.700 23.700 22.456 1.244 RESID 96 (A): H 9.010 9.010 8.290 0.720 RESID 97 (V): N 121.700 121.700 122.873 -1.173 RESID 97 (V): HA 5.020 5.020 5.462 -0.442 RESID 97 (V): C 174.300 174.300 174.435 -0.135 RESID 97 (V): CA 63.200 63.200 60.077 3.123 RESID 97 (V): CB 33.600 33.600 34.290 -0.690 RESID 97 (V): H 9.310 9.310 8.990 0.320 RESID 98 (I): N 129.600 129.600 125.298 4.302 RESID 98 (I): HA 5.050 5.050 4.757 0.293 RESID 98 (I): C 174.000 174.000 173.342 0.658 RESID 98 (I): CA 59.200 59.200 59.050 0.150 RESID 98 (I): CB 42.700 42.700 42.472 0.228 RESID 98 (I): H 9.550 9.550 8.267 1.283 RESID 99 (Y): N 128.100 128.100 129.491 -1.391 RESID 99 (Y): HA 5.260 5.260 4.902 0.358 RESID 99 (Y): C 173.700 173.700 173.547 0.153 RESID 99 (Y): CA 57.700 57.700 56.901 0.799 RESID 99 (Y): CB 42.200 42.200 39.441 2.759 RESID 99 (Y): H 9.550 9.550 8.277 1.273 RESID 100 (A): N 134.400 134.400 131.580 2.820 RESID 100 (A): HA 5.720 5.720 4.900 0.820 RESID 100 (A): C 175.500 175.500 175.392 0.108 RESID 100 (A): CA 51.400 51.400 50.086 1.315 RESID 100 (A): CB 24.900 24.900 21.801 3.099 RESID 100 (A): H 9.610 9.610 8.658 0.952 RESID 101 (T): N 116.200 116.200 116.735 -0.535 RESID 101 (T): HA 5.450 5.450 4.671 0.779 RESID 101 (T): C 173.600 173.600 172.697 0.903 RESID 101 (T): CA 62.000 62.000 61.005 0.995 RESID 101 (T): CB 73.100 73.100 71.265 1.835 RESID 101 (T): H 9.430 9.430 8.225 1.205 RESID 102 (R): N 125.700 125.700 128.208 -2.508 RESID 102 (R): HA 5.210 5.210 4.762 0.448 RESID 102 (R): C 173.900 173.900 173.715 0.185 RESID 102 (R): CA 55.500 55.500 54.759 0.741 RESID 102 (R): CB 36.100 36.100 33.456 2.644 RESID 102 (R): H 8.970 8.970 8.154 0.816 RESID 103 (V): N 122.100 122.100 126.423 -4.323 RESID 103 (V): HA 4.770 4.770 4.590 0.180 RESID 103 (V): C 175.700 175.700 174.076 1.624 RESID 103 (V): CA 62.400 62.400 60.355 2.045 RESID 103 (V): CB 33.400 33.400 33.476 -0.076 RESID 103 (V): H 7.870 7.870 8.040 -0.170 RESID 104 (K): N 130.100 130.100 127.515 2.585 RESID 104 (K): HA 4.460 4.460 4.591 -0.131 RESID 104 (K): C 175.400 175.400 175.850 -0.450 RESID 104 (K): CA 56.000 56.000 54.224 1.776 RESID 104 (K): CB 36.400 36.400 35.267 1.133 RESID 104 (K): H 8.980 8.980 8.603 0.377 RESID 106 (G): N 136.200 136.200 111.601 24.599 RESID 106 (G): CA 46.400 46.400 45.024 1.376 RESID 106 (G): H 8.330 8.330 8.494 -0.164 RESID 107 (R): N 121.300 121.300 120.731 0.569 RESID 107 (R): HA 4.670 4.670 4.704 -0.034 RESID 107 (R): C 174.500 174.500 174.786 -0.286 RESID 107 (R): CA 55.400 55.400 54.719 0.681 RESID 107 (R): CB 33.200 33.200 33.238 -0.038 RESID 107 (R): H 7.880 7.880 8.094 -0.214 RESID 108 (T): N 118.800 118.800 117.705 1.095 RESID 108 (T): HA 4.490 4.490 4.549 -0.059 RESID 108 (T): C 173.400 173.400 173.448 -0.048 RESID 108 (T): CA 64.100 64.100 61.529 2.571 RESID 108 (T): CB 69.800 69.800 70.571 -0.771 RESID 108 (T): H 8.650 8.650 8.363 0.287 RESID 109 (L): N 128.900 128.900 124.921 3.979 RESID 109 (L): HA 4.730 4.730 4.903 -0.173 RESID 109 (L): C 175.700 175.700 174.527 1.173 RESID 109 (L): CA 54.300 54.300 54.103 0.197 RESID 109 (L): CB 46.500 46.500 46.221 0.279 RESID 109 (L): H 9.220 9.220 8.333 0.887 RESID 110 (H): N 116.200 116.200 119.599 -3.399 RESID 110 (H): HA 6.040 6.040 5.115 0.925 RESID 110 (H): C 175.300 175.300 173.312 1.988 RESID 110 (H): CA 55.300 55.300 54.219 1.081 RESID 110 (H): CB 34.500 34.500 32.058 2.442 RESID 110 (H): H 8.490 8.490 8.578 -0.088 RESID 111 (M): N 123.400 123.400 117.245 6.155 RESID 111 (M): HA 4.550 4.550 4.743 -0.193 RESID 111 (M): C 174.000 174.000 173.502 0.498 RESID 111 (M): CA 56.600 56.600 54.768 1.832 RESID 111 (M): CB 37.800 37.800 37.036 0.764 RESID 111 (M): H 9.090 9.090 8.922 0.168 RESID 112 (M): N 122.900 122.900 121.121 1.779 RESID 112 (M): HA 5.670 5.670 5.334 0.336 RESID 112 (M): C 175.400 175.400 174.780 0.620 RESID 112 (M): CA 55.100 55.100 54.026 1.075 RESID 112 (M): CB 37.200 37.200 36.260 0.940 RESID 112 (M): H 9.120 9.120 8.359 0.761 RESID 113 (R): N 119.500 119.500 122.985 -3.485 RESID 113 (R): HA 5.050 5.050 5.046 0.004 RESID 113 (R): C 173.800 173.800 174.244 -0.444 RESID 113 (R): CA 56.000 56.000 54.949 1.051 RESID 113 (R): CB 38.600 38.600 33.741 4.859 RESID 113 (R): H 9.390 9.390 8.510 0.880 RESID 114 (L): N 124.400 124.400 125.317 -0.917 RESID 114 (L): HA 5.030 5.030 5.169 -0.139 RESID 114 (L): C 174.200 174.200 174.416 -0.216 RESID 114 (L): CA 54.100 54.100 53.201 0.899 RESID 114 (L): CB 43.900 43.900 44.258 -0.358 RESID 114 (L): H 8.020 8.020 8.940 -0.920 RESID 115 (Y): N 126.000 126.000 125.732 0.268 RESID 115 (Y): HA 5.800 5.800 5.518 0.282 RESID 115 (Y): C 176.500 176.500 175.726 0.774 RESID 115 (Y): CA 58.000 58.000 56.432 1.568 RESID 115 (Y): CB 42.900 42.900 41.924 0.976 RESID 115 (Y): H 9.540 9.540 9.236 0.304 RESID 116 (S): N 113.200 113.200 114.844 -1.644 RESID 116 (S): HA 5.840 5.840 5.232 0.608 RESID 116 (S): C 175.400 175.400 174.524 0.876 RESID 116 (S): CA 56.600 56.600 55.258 1.342 RESID 116 (S): CB 67.700 67.700 65.015 2.685 RESID 116 (S): H 9.930 9.930 8.323 1.607 RESID 117 (R): N 130.500 130.500 125.950 4.550 RESID 117 (R): HA 3.680 3.680 4.158 -0.478 RESID 117 (R): C 175.400 175.400 175.804 -0.404 RESID 117 (R): CA 58.300 58.300 56.712 1.588 RESID 117 (R): CB 32.500 32.500 30.626 1.874 RESID 117 (R): H 8.350 8.350 8.142 0.208 RESID 118 (S): N 111.300 111.300 110.543 0.757 RESID 118 (S): HA 4.990 4.990 4.825 0.165 RESID 118 (S): C 173.400 173.400 172.350 1.050 RESID 118 (S): CA 54.800 54.800 54.426 0.374 RESID 118 (S): CB 65.800 65.800 64.869 0.931 RESID 118 (S): H 7.980 7.980 7.524 0.456 RESID 119 (P): HA 3.970 3.970 4.420 -0.450 RESID 119 (P): C 175.500 175.500 177.074 -1.574 RESID 119 (P): CA 65.100 65.100 64.625 0.475 RESID 119 (P): CB 32.200 32.200 31.908 0.292 RESID 120 (E): N 117.500 117.500 118.086 -0.586 RESID 120 (E): HA 4.260 4.260 4.433 -0.173 RESID 120 (E): C 174.500 174.500 175.052 -0.552 RESID 120 (E): CA 55.800 55.800 55.455 0.345 RESID 120 (E): CB 29.700 29.700 30.591 -0.891 RESID 120 (E): H 7.410 7.410 7.683 -0.273 RESID 121 (V): N 124.900 124.900 115.523 9.377 RESID 121 (V): HA 4.140 4.140 4.485 -0.345 RESID 121 (V): C 174.400 174.400 175.777 -1.377 RESID 121 (V): CA 61.700 61.700 60.373 1.327 RESID 121 (V): CB 34.100 34.100 33.564 0.536 RESID 121 (V): H 7.900 7.900 8.057 -0.157 RESID 122 (S): N 124.500 124.500 121.206 3.294 RESID 122 (S): HA 4.750 4.750 4.878 -0.129 RESID 122 (S): CA 57.300 57.300 54.641 2.659 RESID 122 (S): CB 64.500 64.500 64.467 0.033 RESID 122 (S): H 8.680 8.680 8.466 0.214 RESID 123 (P): C 175.600 175.600 177.259 -1.659 RESID 123 (P): CA 65.900 65.900 65.494 0.406 RESID 124 (A): N 120.100 120.100 118.556 1.544 RESID 124 (A): HA 4.070 4.070 4.161 -0.091 RESID 124 (A): C 179.900 179.900 179.206 0.694 RESID 124 (A): CA 55.800 55.800 54.429 1.371 RESID 124 (A): CB 19.100 19.100 18.196 0.904 RESID 124 (A): H 8.030 8.030 7.626 0.404 RESID 125 (A): N 121.100 121.100 122.076 -0.976 RESID 125 (A): HA 3.430 3.430 3.136 0.294 RESID 125 (A): C 179.200 179.200 179.458 -0.258 RESID 125 (A): CA 55.600 55.600 54.715 0.885 RESID 125 (A): CB 19.200 19.200 18.501 0.699 RESID 125 (A): H 7.510 7.510 8.411 -0.901 RESID 126 (T): N 113.200 113.200 114.474 -1.274 RESID 126 (T): HA 4.150 4.150 4.143 0.007 RESID 126 (T): C 176.100 176.100 176.423 -0.323 RESID 126 (T): CA 68.900 68.900 66.890 2.010 RESID 126 (T): CB 67.700 67.700 68.664 -0.964 RESID 126 (T): H 7.820 7.820 7.732 0.088 RESID 127 (A): N 123.100 123.100 124.767 -1.667 RESID 127 (A): HA 4.080 4.080 4.205 -0.125 RESID 127 (A): C 181.100 181.100 179.143 1.957 RESID 127 (A): CA 56.200 56.200 54.855 1.345 RESID 127 (A): CB 18.700 18.700 18.245 0.455 RESID 127 (A): H 7.900 7.900 7.777 0.123 RESID 128 (I): N 120.900 120.900 119.780 1.120 RESID 128 (I): HA 3.740 3.740 3.802 -0.062 RESID 128 (I): C 177.300 177.300 177.136 0.164 RESID 128 (I): CA 65.600 65.600 63.357 2.243 RESID 128 (I): CB 39.400 39.400 36.779 2.621 RESID 128 (I): H 7.640 7.640 8.041 -0.401 RESID 129 (F): N 120.300 120.300 120.529 -0.229 RESID 129 (F): HA 4.010 4.010 4.107 -0.097 RESID 129 (F): C 176.100 176.100 177.260 -1.160 RESID 129 (F): CA 63.300 63.300 61.250 2.050 RESID 129 (F): CB 40.900 40.900 38.664 2.236 RESID 129 (F): H 8.250 8.250 7.588 0.662 RESID 130 (R): N 116.300 116.300 118.915 -2.615 RESID 130 (R): HA 3.560 3.560 3.603 -0.043 RESID 130 (R): C 179.400 179.400 178.234 1.166 RESID 130 (R): CA 61.100 61.100 59.238 1.862 RESID 130 (R): CB 30.600 30.600 29.961 0.639 RESID 130 (R): H 8.650 8.650 7.936 0.714 RESID 131 (K): N 122.200 122.200 121.206 0.994 RESID 131 (K): HA 4.030 4.030 3.957 0.073 RESID 131 (K): C 179.300 179.300 178.866 0.434 RESID 131 (K): CA 60.500 60.500 59.738 0.762 RESID 131 (K): CB 33.200 33.200 32.271 0.929 RESID 131 (K): H 8.020 8.020 8.107 -0.087 RESID 132 (L): N 120.300 120.300 118.938 1.362 RESID 132 (L): HA 3.930 3.930 4.102 -0.172 RESID 132 (L): C 179.600 179.600 179.191 0.409 RESID 132 (L): CA 58.600 58.600 57.982 0.618 RESID 132 (L): CB 42.500 42.500 41.278 1.222 RESID 132 (L): H 8.450 8.450 7.687 0.763 RESID 133 (A): N 122.400 122.400 120.286 2.114 RESID 133 (A): HA 3.970 3.970 3.703 0.267 RESID 133 (A): C 180.400 180.400 179.851 0.549 RESID 133 (A): CA 56.000 56.000 54.764 1.236 RESID 133 (A): CB 16.900 16.900 17.969 -1.069 RESID 133 (A): H 8.750 8.750 7.688 1.062 RESID 134 (G): N 107.400 107.400 106.848 0.552 RESID 134 (G): C 178.200 178.200 176.869 1.331 RESID 134 (G): CA 48.100 48.100 46.602 1.498 RESID 134 (G): H 8.130 8.130 8.424 -0.294 RESID 135 (E): N 121.900 121.900 121.344 0.556 RESID 135 (E): HA 4.050 4.050 4.063 -0.013 RESID 135 (E): C 177.400 177.400 177.857 -0.457 RESID 135 (E): CA 59.300 59.300 58.656 0.644 RESID 135 (E): CB 30.400 30.400 29.690 0.710 RESID 135 (E): H 7.730 7.730 7.839 -0.109 RESID 136 (R): N 118.000 118.000 117.173 0.827 RESID 136 (R): HA 4.150 4.150 4.402 -0.252 RESID 136 (R): C 173.500 173.500 175.167 -1.667 RESID 136 (R): CA 55.800 55.800 55.163 0.637 RESID 136 (R): CB 28.900 28.900 29.939 -1.039 RESID 136 (R): H 7.130 7.130 7.230 -0.100 RESID 137 (N): N 109.600 109.600 115.282 -5.682 RESID 137 (N): HA 4.150 4.150 4.382 -0.232 RESID 137 (N): C 174.200 174.200 174.172 0.028 RESID 137 (N): CA 56.000 56.000 54.386 1.614 RESID 137 (N): CB 37.200 37.200 36.649 0.551 RESID 137 (N): H 7.560 7.560 8.401 -0.841 RESID 138 (Y): N 118.600 118.600 118.417 0.183 RESID 138 (Y): HA 5.290 5.290 4.604 0.686 RESID 138 (Y): C 175.900 175.900 176.342 -0.442 RESID 138 (Y): CA 57.700 57.700 56.856 0.844 RESID 138 (Y): CB 37.600 37.600 38.831 -1.232 RESID 138 (Y): H 8.020 8.020 8.095 -0.075 RESID 139 (T): N 115.000 115.000 115.979 -0.979 RESID 139 (T): HA 4.420 4.420 4.308 0.112 RESID 139 (T): C 175.500 175.500 175.882 -0.382 RESID 139 (T): CA 61.400 61.400 60.643 0.757 RESID 139 (T): CB 71.400 71.400 71.150 0.250 RESID 139 (T): H 7.740 7.740 7.783 -0.043 RESID 140 (D): N 117.900 117.900 124.871 -6.971 RESID 140 (D): HA 4.260 4.260 4.248 0.012 RESID 140 (D): C 178.400 178.400 177.914 0.486 RESID 140 (D): CA 59.000 59.000 57.447 1.553 RESID 140 (D): CB 41.800 41.800 39.851 1.949 RESID 140 (D): H 8.630 8.630 8.885 -0.255 RESID 141 (E): N 116.800 116.800 118.445 -1.645 RESID 141 (E): HA 4.270 4.270 4.077 0.193 RESID 141 (E): C 176.200 176.200 177.657 -1.457 RESID 141 (E): CA 59.100 59.100 58.276 0.824 RESID 141 (E): CB 30.100 30.100 28.762 1.337 RESID 141 (E): H 8.500 8.500 7.961 0.539 RESID 142 (M): N 117.400 117.400 116.067 1.333 RESID 142 (M): HA 4.490 4.490 4.375 0.115 RESID 142 (M): C 172.900 172.900 175.701 -2.801 RESID 142 (M): CA 57.100 57.100 57.088 0.012 RESID 142 (M): CB 33.400 33.400 33.567 -0.167 RESID 142 (M): H 7.960 7.960 7.868 0.092 RESID 143 (V): N 116.800 116.800 119.182 -2.382 RESID 143 (V): HA 4.790 4.790 4.781 0.009 RESID 143 (V): C 175.600 175.600 174.102 1.498 RESID 143 (V): CA 62.200 62.200 59.766 2.434 RESID 143 (V): CB 34.500 34.500 33.902 0.598 RESID 143 (V): H 7.120 7.120 7.787 -0.667 RESID 144 (A): N 131.000 131.000 132.465 -1.465 RESID 144 (A): HA 4.810 4.810 4.857 -0.047 RESID 144 (A): C 175.800 175.800 176.538 -0.738 RESID 144 (A): CA 51.500 51.500 50.667 0.833 RESID 144 (A): CB 22.600 22.600 21.180 1.419 RESID 144 (A): H 9.600 9.600 8.190 1.410 RESID 145 (M): N 122.400 122.400 123.133 -0.733 RESID 145 (M): HA 4.890 4.890 4.500 0.390 RESID 145 (M): C 176.900 176.900 175.830 1.070 RESID 145 (M): CA 54.000 54.000 55.282 -1.282 RESID 145 (M): CB 30.100 30.100 32.931 -2.831 RESID 145 (M): H 8.630 8.630 8.677 -0.047 RESID 146 (L): N 125.400 125.400 124.966 0.434 RESID 146 (L): HA 4.540 4.540 4.848 -0.308 RESID 146 (L): C 174.500 174.500 174.677 -0.177 RESID 146 (L): CA 53.900 53.900 51.484 2.416 RESID 146 (L): CB 42.800 42.800 43.867 -1.067 RESID 146 (L): H 7.880 7.880 8.298 -0.418 RESID 147 (P): HA 4.580 4.580 4.801 -0.221 RESID 147 (P): C 176.200 176.200 177.302 -1.102 RESID 147 (P): CA 63.300 63.300 62.149 1.151 RESID 147 (P): CB 33.600 33.600 33.107 0.493 RESID 148 (R): N 120.700 120.700 118.505 2.195 RESID 148 (R): HA 4.270 4.270 4.080 0.190 RESID 148 (R): C 175.500 175.500 175.956 -0.456 RESID 148 (R): CA 58.300 58.300 57.342 0.958 RESID 148 (R): CB 32.400 32.400 29.866 2.534 RESID 148 (R): H 8.540 8.540 8.600 -0.060 RESID 149 (Q): N 115.000 115.000 122.508 -7.508 RESID 149 (Q): HA 4.720 4.720 4.132 0.588 RESID 149 (Q): C 174.300 174.300 174.489 -0.189 RESID 149 (Q): CA 55.900 55.900 57.264 -1.364 RESID 149 (Q): CB 29.700 29.700 29.095 0.605 RESID 149 (Q): H 7.770 7.770 8.123 -0.353 RESID 150 (E): N 117.800 117.800 124.191 -6.391 RESID 150 (E): HA 4.470 4.470 4.549 -0.079 RESID 150 (E): C 175.800 175.800 175.442 0.358 RESID 150 (E): CA 56.300 56.300 55.420 0.879 RESID 150 (E): CB 32.400 32.400 31.338 1.062 RESID 150 (E): H 8.570 8.570 8.575 -0.005 RESID 151 (E): N 119.200 119.200 120.660 -1.460 RESID 151 (E): HA 4.260 4.260 4.472 -0.212 RESID 151 (E): C 176.000 176.000 175.348 0.652 RESID 151 (E): CA 59.500 59.500 56.722 2.778 RESID 151 (E): CB 32.200 32.200 30.732 1.468 RESID 151 (E): H 8.000 8.000 8.711 -0.711 RESID 152 (C): N 122.100 122.100 117.438 4.662 RESID 152 (C): HA 5.140 5.140 4.741 0.399 RESID 152 (C): C 172.800 172.800 173.108 -0.308 RESID 152 (C): CA 54.000 54.000 58.303 -4.303 RESID 152 (C): CB 34.900 34.900 29.880 5.020 RESID 152 (C): H 9.620 9.620 7.954 1.666 RESID 153 (T): N 118.000 118.000 113.575 4.425 RESID 153 (T): HA 4.860 4.860 4.598 0.262 RESID 153 (T): C 173.000 173.000 172.935 0.065 RESID 153 (T): CA 59.800 59.800 61.474 -1.674 RESID 153 (T): CB 72.500 72.500 70.367 2.133 RESID 153 (T): H 8.490 8.490 8.044 0.446 RESID 154 (V): N 114.900 114.900 119.786 -4.886 RESID 154 (V): HA 4.120 4.120 4.473 -0.353 RESID 154 (V): C 175.500 175.500 174.713 0.787 RESID 154 (V): CA 62.000 62.000 61.226 0.774 RESID 154 (V): CB 33.100 33.100 33.373 -0.274 RESID 154 (V): H 6.920 6.920 8.221 -1.301 RESID 155 (D): N 124.100 124.100 122.522 1.578 RESID 155 (D): HA 4.490 4.490 4.768 -0.278 RESID 155 (D): C 175.800 175.800 174.730 1.070 RESID 155 (D): CA 55.700 55.700 53.253 2.447 RESID 155 (D): CB 42.300 42.300 42.525 -0.225 RESID 155 (D): H 8.390 8.390 8.550 -0.160 RESID 156 (E): N 121.000 121.000 120.416 0.584 RESID 156 (E): HA 4.170 4.170 4.600 -0.430 RESID 156 (E): C 175.400 175.400 176.469 -1.069 RESID 156 (E): CA 57.500 57.500 55.736 1.764 RESID 156 (E): CB 31.400 31.400 29.925 1.475 RESID 156 (E): H 8.450 8.450 8.435 0.015 N HA C CA CB H RESID 5 (D): 2.723 0.206 -1.166 -2.669 2.389 -0.539 RESID 6 (R): 4.756 ----- -0.930 0.190 0.436 0.565 RESID 7 (S): -0.455 ----- ----- 0.980 1.370 0.626 RESID 8 (E): -0.467 0.284 -1.418 0.310 1.116 0.196 RESID 9 (I): -5.444 0.665 -0.178 2.630 2.781 0.263 RESID 10 (A): -1.573 -0.580 0.106 0.005 1.332 -0.764 RESID 11 (G): -1.957 ----- -0.079 0.221 ----- 0.069 RESID 12 (K): 0.831 -0.154 1.735 2.167 0.366 1.088 RESID 13 (W): -0.493 -0.396 -1.466 1.277 3.328 -0.318 RESID 14 (Y): -5.185 0.036 0.337 1.496 1.097 0.200 RESID 15 (V): -0.444 0.625 0.419 0.985 0.549 0.435 RESID 16 (V): -7.119 0.125 1.888 1.559 0.880 -0.151 RESID 17 (A): 1.928 0.390 -0.615 0.833 3.010 0.298 RESID 18 (L): -0.380 -0.357 0.867 1.902 4.222 0.418 RESID 19 (A): 0.426 0.077 -1.610 1.273 0.736 -0.434 RESID 20 (S): -2.615 -0.955 -1.746 -0.415 -0.609 -1.284 RESID 21 (N): 0.667 0.509 1.738 -0.579 -0.384 -0.636 RESID 22 (T): -5.973 0.618 0.003 1.180 3.236 0.431 RESID 23 (E): -6.809 0.935 0.560 1.877 1.313 0.571 RESID 24 (F): 0.277 -0.168 -2.010 2.474 3.628 1.998 RESID 25 (F): 2.297 -0.662 -1.477 5.148 2.481 0.654 RESID 26 (L): -5.980 -0.332 0.733 0.996 0.264 -0.491 RESID 27 (R): -2.296 0.095 0.603 0.125 1.961 -0.737 RESID 28 (E): -1.779 0.067 -0.817 -2.025 0.810 -0.002 RESID 29 (K): 0.414 0.051 -0.856 0.502 -0.866 -0.758 RESID 30 (D): 1.845 -0.123 -0.439 0.939 0.017 0.497 RESID 31 (K): 1.500 -0.020 0.588 0.313 1.053 -0.118 RESID 32 (M): 2.870 -0.070 0.927 1.929 -0.058 -0.111 RESID 33 (K): 3.197 0.174 -3.321 2.133 4.861 0.341 RESID 34 (M): -1.866 -0.068 -1.582 2.502 2.468 0.367 RESID 35 (A): -0.123 0.369 0.370 0.340 1.371 -0.982 RESID 36 (M): 2.247 -0.422 -2.094 3.608 3.017 -0.175 RESID 37 (A): 1.525 0.648 0.633 -0.660 1.599 -0.056 RESID 38 (R): -0.245 0.246 1.032 -0.066 0.760 1.198 RESID 39 (I): 0.911 0.148 0.781 1.154 0.132 0.384 RESID 40 (S): 0.754 -0.123 ----- 1.388 0.470 0.118 RESID 41 (F): -2.776 -0.069 0.179 3.410 2.076 0.214 RESID 42 (L): 0.126 0.439 -1.199 -0.387 1.239 0.739 RESID 43 (G): 5.487 ----- -0.207 0.948 ----- 0.470 RESID 44 (E): -0.447 0.326 1.011 0.870 1.166 0.083 RESID 45 (D): -0.362 -0.020 -1.136 1.071 2.374 0.374 RESID 46 (E): -1.536 0.537 1.288 -0.163 1.997 -0.928 RESID 47 (L): 3.019 -0.178 -0.415 2.381 0.397 0.520 RESID 48 (K): 2.253 0.366 -0.012 0.674 1.158 0.594 RESID 49 (V): 0.708 -0.102 0.250 1.960 -0.536 0.768 RESID 50 (S): -0.325 0.251 ----- 0.337 -0.688 -0.235 RESID 51 (Y): 0.675 0.109 2.761 1.360 1.836 0.745 RESID 52 (A): -2.116 -0.346 -0.377 2.389 0.461 -0.771 RESID 53 (V): -0.073 0.258 0.309 0.027 1.128 0.720 RESID 54 (P): ----- 0.117 ----- 2.792 2.264 ----- RESID 55 (K): -3.808 0.297 ----- 0.568 1.286 0.541 RESID 56 (P): ----- 0.163 -0.235 0.991 0.282 ----- RESID 57 (N): -1.242 0.103 -0.246 0.826 -0.091 0.289 RESID 58 (G): -1.516 ----- -1.758 2.096 ----- -0.124 RESID 60 (R): 6.738 -0.070 -0.073 0.742 -0.185 0.590 RESID 61 (K): -0.800 -0.013 0.700 1.046 0.908 0.037 RESID 62 (W): -2.300 -0.097 -1.765 1.614 1.220 -0.847 RESID 63 (E): -1.848 1.281 0.786 0.684 2.960 0.181 RESID 64 (T): 1.563 0.331 -0.744 1.575 0.635 1.146 RESID 65 (T): 0.307 0.823 -0.110 0.252 0.852 0.080 RESID 66 (F): -2.742 0.090 -0.528 3.362 5.248 0.673 RESID 67 (K): -2.709 0.635 0.068 0.719 1.194 0.578 RESID 68 (K): 8.883 0.870 2.141 1.385 3.696 0.099 RESID 69 (T): 5.965 -0.180 0.321 0.148 2.357 0.874 RESID 70 (S): -8.343 -0.412 0.217 1.419 -0.388 0.261 RESID 71 (D): -3.548 0.016 -1.087 -0.765 2.081 -0.544 RESID 72 (D): 0.863 -0.215 -0.650 2.024 3.260 0.139 RESID 73 (G): -3.258 ----- -1.210 -0.491 ----- 0.273 RESID 74 (E): -1.601 -0.021 -1.047 -0.012 -0.129 0.669 RESID 75 (V): 1.238 0.459 0.086 2.205 -1.705 -0.469 RESID 76 (Y): -0.409 0.176 1.072 2.674 2.373 0.793 RESID 77 (Y): -6.783 1.796 1.158 1.463 2.951 1.282 RESID 78 (S): 3.020 0.056 0.728 -0.878 0.661 0.964 RESID 79 (E): 3.370 0.108 1.339 0.521 0.826 -0.092 RESID 80 (E): -0.091 -0.143 0.698 1.167 1.521 0.022 RESID 81 (A): -2.393 0.021 -1.008 1.139 1.923 -0.406 RESID 82 (K): 1.637 0.111 0.514 -0.051 0.570 0.084 RESID 83 (K): -0.182 0.639 -1.488 0.205 3.187 0.007 RESID 84 (K): 5.643 1.700 0.898 1.607 1.893 1.297 RESID 85 (V): 3.331 -0.089 -1.180 1.420 0.893 1.653 RESID 86 (E): -3.853 0.458 0.718 0.884 0.607 0.286 RESID 87 (V): -2.633 0.160 1.482 -0.632 -0.078 0.240 RESID 88 (L): -1.228 -0.227 0.347 1.771 1.574 0.586 RESID 89 (D): -2.462 0.035 -0.086 1.197 2.592 -0.897 RESID 90 (T): 0.840 -0.531 -2.400 -0.475 -0.984 -0.242 RESID 91 (D): -3.605 0.365 1.081 0.699 -0.240 -1.317 RESID 92 (Y): -0.818 -0.321 -1.732 3.830 1.065 2.106 RESID 93 (K): -6.491 0.637 -0.883 1.101 5.093 -0.059 RESID 94 (S): 12.304 0.281 ----- 2.523 3.129 3.776 RESID 95 (Y): 6.307 0.954 0.619 1.384 2.755 1.405 RESID 96 (A): 0.536 -0.195 -0.259 1.797 1.244 0.720 RESID 97 (V): -1.173 -0.442 -0.135 3.123 -0.690 0.320 RESID 98 (I): 4.302 0.293 0.658 0.150 0.228 1.283 RESID 99 (Y): -1.391 0.358 0.153 0.799 2.759 1.273 RESID 100 (A): 2.820 0.820 0.108 1.315 3.099 0.952 RESID 101 (T): -0.535 0.779 0.903 0.995 1.835 1.205 RESID 102 (R): -2.508 0.448 0.185 0.741 2.644 0.816 RESID 103 (V): -4.323 0.180 1.624 2.045 -0.076 -0.170 RESID 104 (K): 2.585 -0.131 -0.450 1.776 1.133 0.377 RESID 106 (G): 24.599 ----- ----- 1.376 ----- -0.164 RESID 107 (R): 0.569 -0.034 -0.286 0.681 -0.038 -0.214 RESID 108 (T): 1.095 -0.059 -0.048 2.571 -0.771 0.287 RESID 109 (L): 3.979 -0.173 1.173 0.197 0.279 0.887 RESID 110 (H): -3.399 0.925 1.988 1.081 2.442 -0.088 RESID 111 (M): 6.155 -0.193 0.498 1.832 0.764 0.168 RESID 112 (M): 1.779 0.336 0.620 1.075 0.940 0.761 RESID 113 (R): -3.485 0.004 -0.444 1.051 4.859 0.880 RESID 114 (L): -0.917 -0.139 -0.216 0.899 -0.358 -0.920 RESID 115 (Y): 0.268 0.282 0.774 1.568 0.976 0.304 RESID 116 (S): -1.644 0.608 0.876 1.342 2.685 1.607 RESID 117 (R): 4.550 -0.478 -0.404 1.588 1.874 0.208 RESID 118 (S): 0.757 0.165 1.050 0.374 0.931 0.456 RESID 119 (P): ----- -0.450 -1.574 0.475 0.292 ----- RESID 120 (E): -0.586 -0.173 -0.552 0.345 -0.891 -0.273 RESID 121 (V): 9.377 -0.345 -1.377 1.327 0.536 -0.157 RESID 122 (S): 3.294 -0.129 ----- 2.659 0.033 0.214 RESID 123 (P): ----- ----- -1.659 0.406 ----- ----- RESID 124 (A): 1.544 -0.091 0.694 1.371 0.904 0.404 RESID 125 (A): -0.976 0.294 -0.258 0.885 0.699 -0.901 RESID 126 (T): -1.274 0.007 -0.323 2.010 -0.964 0.088 RESID 127 (A): -1.667 -0.125 1.957 1.345 0.455 0.123 RESID 128 (I): 1.120 -0.062 0.164 2.243 2.621 -0.401 RESID 129 (F): -0.229 -0.097 -1.160 2.050 2.236 0.662 RESID 130 (R): -2.615 -0.043 1.166 1.862 0.639 0.714 RESID 131 (K): 0.994 0.073 0.434 0.762 0.929 -0.087 RESID 132 (L): 1.362 -0.172 0.409 0.618 1.222 0.763 RESID 133 (A): 2.114 0.267 0.549 1.236 -1.069 1.062 RESID 134 (G): 0.552 ----- 1.331 1.498 ----- -0.294 RESID 135 (E): 0.556 -0.013 -0.457 0.644 0.710 -0.109 RESID 136 (R): 0.827 -0.252 -1.667 0.637 -1.039 -0.100 RESID 137 (N): -5.682 -0.232 0.028 1.614 0.551 -0.841 RESID 138 (Y): 0.183 0.686 -0.442 0.844 -1.232 -0.075 RESID 139 (T): -0.979 0.112 -0.382 0.757 0.250 -0.043 RESID 140 (D): -6.971 0.012 0.486 1.553 1.949 -0.255 RESID 141 (E): -1.645 0.193 -1.457 0.824 1.337 0.539 RESID 142 (M): 1.333 0.115 -2.801 0.012 -0.167 0.092 RESID 143 (V): -2.382 0.009 1.498 2.434 0.598 -0.667 RESID 144 (A): -1.465 -0.047 -0.738 0.833 1.419 1.410 RESID 145 (M): -0.733 0.390 1.070 -1.282 -2.831 -0.047 RESID 146 (L): 0.434 -0.308 -0.177 2.416 -1.067 -0.418 RESID 147 (P): ----- -0.221 -1.102 1.151 0.493 ----- RESID 148 (R): 2.195 0.190 -0.456 0.958 2.534 -0.060 RESID 149 (Q): -7.508 0.588 -0.189 -1.364 0.605 -0.353 RESID 150 (E): -6.391 -0.079 0.358 0.879 1.062 -0.005 RESID 151 (E): -1.460 -0.212 0.652 2.778 1.468 -0.711 RESID 152 (C): 4.662 0.399 -0.308 -4.303 5.020 1.666 RESID 153 (T): 4.425 0.262 0.065 -1.674 2.133 0.446 RESID 154 (V): -4.886 -0.353 0.787 0.774 -0.274 -1.301 RESID 155 (D): 1.578 -0.278 1.070 2.447 -0.225 -0.160 RESID 156 (E): 0.584 -0.430 -1.069 1.764 1.475 0.015 DATA CS_STAT_INFO N RMS: 3.937 ppm Count: 145 Average Difference: -0.029 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 147 Average Difference: -0.127 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 143 Average Difference: 0.058 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 151 Average Difference: -1.054 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.867 ppm Count: 144 Average Difference: -1.196 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 145 Average Difference: -0.236 +/- 0.722 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.490 0.310 RESID 4 (P): CA 64.300 64.300 64.696 -0.396 RESID 4 (P): CB 33.000 33.000 31.338 1.662 RESID 5 (D): N 119.400 119.400 123.580 -4.180 RESID 5 (D): HA 4.510 4.510 4.564 -0.054 RESID 5 (D): C 177.100 177.100 176.763 0.337 RESID 5 (D): CA 54.800 54.800 56.327 -1.527 RESID 5 (D): CB 42.400 42.400 41.410 0.990 RESID 5 (D): H 8.090 8.090 8.600 -0.510 RESID 6 (R): N 124.800 124.800 121.228 3.572 RESID 6 (R): C 177.300 177.300 177.419 -0.119 RESID 6 (R): CA 59.000 59.000 58.624 0.376 RESID 6 (R): CB 30.500 30.500 30.271 0.229 RESID 6 (R): H 8.590 8.590 7.896 0.694 RESID 7 (S): N 113.800 113.800 113.780 0.020 RESID 7 (S): CA 62.400 62.400 61.052 1.348 RESID 7 (S): CB 63.800 63.800 62.207 1.593 RESID 7 (S): H 8.240 8.240 8.628 -0.388 RESID 8 (E): N 120.200 120.200 119.790 0.410 RESID 8 (E): HA 4.330 4.330 4.080 0.250 RESID 8 (E): C 177.100 177.100 177.542 -0.442 RESID 8 (E): CA 58.700 58.700 58.736 -0.036 RESID 8 (E): CB 30.900 30.900 29.266 1.634 RESID 8 (E): H 8.030 8.030 8.233 -0.203 RESID 9 (I): N 112.800 112.800 117.822 -5.022 RESID 9 (I): HA 4.350 4.350 3.695 0.655 RESID 9 (I): C 175.000 175.000 175.124 -0.124 RESID 9 (I): CA 63.400 63.400 60.671 2.729 RESID 9 (I): CB 40.000 40.000 37.159 2.841 RESID 9 (I): H 7.530 7.530 6.992 0.538 RESID 10 (A): N 120.400 120.400 122.257 -1.857 RESID 10 (A): HA 4.070 4.070 4.569 -0.499 RESID 10 (A): C 177.500 177.500 177.027 0.473 RESID 10 (A): CA 54.000 54.000 53.992 0.008 RESID 10 (A): CB 20.400 20.400 19.104 1.296 RESID 10 (A): H 7.410 7.410 8.147 -0.737 RESID 11 (G): N 108.300 108.300 109.713 -1.413 RESID 11 (G): C 173.700 173.700 173.433 0.267 RESID 11 (G): CA 45.300 45.300 44.878 0.422 RESID 11 (G): H 8.780 8.780 8.664 0.116 RESID 12 (K): N 122.300 122.300 121.058 1.242 RESID 12 (K): HA 4.830 4.830 5.093 -0.263 RESID 12 (K): C 175.900 175.900 174.356 1.544 RESID 12 (K): CA 58.300 58.300 56.343 1.957 RESID 12 (K): CB 35.000 35.000 34.872 0.128 RESID 12 (K): H 8.740 8.740 7.663 1.077 RESID 13 (W): N 126.000 126.000 126.608 -0.608 RESID 13 (W): HA 4.630 4.630 5.026 -0.396 RESID 13 (W): C 173.300 173.300 174.759 -1.459 RESID 13 (W): CA 57.700 57.700 56.455 1.245 RESID 13 (W): CB 35.400 35.400 31.977 3.423 RESID 13 (W): H 9.440 9.440 9.693 -0.253 RESID 14 (Y): N 118.300 118.300 123.500 -5.200 RESID 14 (Y): HA 5.050 5.050 5.044 0.006 RESID 14 (Y): C 175.400 175.400 174.976 0.424 RESID 14 (Y): CA 58.800 58.800 57.290 1.510 RESID 14 (Y): CB 41.500 41.500 40.619 0.881 RESID 14 (Y): H 9.370 9.370 9.140 0.230 RESID 15 (V): N 124.200 124.200 124.311 -0.111 RESID 15 (V): HA 4.040 4.040 3.444 0.596 RESID 15 (V): C 175.500 175.500 175.034 0.466 RESID 15 (V): CA 62.700 62.700 61.546 1.154 RESID 15 (V): CB 32.400 32.400 32.258 0.142 RESID 15 (V): H 9.000 9.000 8.657 0.343 RESID 16 (V): N 114.600 114.600 121.820 -7.220 RESID 16 (V): HA 4.650 4.650 4.529 0.121 RESID 16 (V): C 175.900 175.900 173.962 1.938 RESID 16 (V): CA 62.200 62.200 60.611 1.589 RESID 16 (V): CB 33.600 33.600 32.863 0.737 RESID 16 (V): H 8.420 8.420 8.789 -0.369 RESID 17 (A): N 122.900 122.900 121.035 1.865 RESID 17 (A): HA 5.270 5.270 4.999 0.271 RESID 17 (A): C 174.200 174.200 174.874 -0.674 RESID 17 (A): CA 53.100 53.100 52.259 0.841 RESID 17 (A): CB 24.100 24.100 21.230 2.870 RESID 17 (A): H 7.590 7.590 7.303 0.287 RESID 18 (L): N 118.000 118.000 118.346 -0.346 RESID 18 (L): HA 5.440 5.440 5.822 -0.382 RESID 18 (L): C 176.100 176.100 175.245 0.855 RESID 18 (L): CA 54.000 54.000 52.099 1.901 RESID 18 (L): CB 49.800 49.800 45.593 4.207 RESID 18 (L): H 8.570 8.570 8.169 0.401 RESID 19 (A): N 120.300 120.300 120.437 -0.137 RESID 19 (A): HA 5.430 5.430 5.504 -0.074 RESID 19 (A): C 174.400 174.400 176.327 -1.927 RESID 19 (A): CA 52.700 52.700 51.449 1.252 RESID 19 (A): CB 23.100 23.100 22.265 0.835 RESID 19 (A): H 8.360 8.360 8.846 -0.486 RESID 20 (S): N 114.200 114.200 116.669 -2.469 RESID 20 (S): HA 3.890 3.890 4.922 -1.032 RESID 20 (S): C 170.700 170.700 172.300 -1.600 RESID 20 (S): CA 57.200 57.200 57.971 -0.770 RESID 20 (S): CB 64.200 64.200 65.080 -0.880 RESID 20 (S): H 7.450 7.450 8.854 -1.404 RESID 21 (N): N 117.500 117.500 117.255 0.245 RESID 21 (N): HA 5.220 5.220 4.652 0.568 RESID 21 (N): C 176.500 176.500 174.562 1.938 RESID 21 (N): CA 52.500 52.500 53.316 -0.817 RESID 21 (N): CB 40.300 40.300 40.608 -0.309 RESID 21 (N): H 7.980 7.980 8.556 -0.576 RESID 22 (T): N 112.100 112.100 117.177 -5.077 RESID 22 (T): HA 4.420 4.420 3.810 0.610 RESID 22 (T): C 174.800 174.800 174.916 -0.116 RESID 22 (T): CA 63.200 63.200 61.753 1.447 RESID 22 (T): CB 71.800 71.800 68.337 3.463 RESID 22 (T): H 8.140 8.140 7.704 0.436 RESID 23 (E): N 122.700 122.700 129.518 -6.818 RESID 23 (E): HA 4.750 4.750 3.817 0.933 RESID 23 (E): C 178.800 178.800 178.179 0.621 RESID 23 (E): CA 61.300 61.300 59.349 1.951 RESID 23 (E): CB 30.300 30.300 28.973 1.327 RESID 23 (E): H 8.980 8.980 8.452 0.528 RESID 24 (F): N 118.200 118.200 117.755 0.445 RESID 24 (F): HA 3.980 3.980 4.130 -0.150 RESID 24 (F): C 175.900 175.900 177.916 -2.016 RESID 24 (F): CA 62.900 62.900 60.370 2.530 RESID 24 (F): CB 40.700 40.700 37.008 3.692 RESID 24 (F): H 8.610 8.610 6.456 2.154 RESID 25 (F): N 119.000 119.000 116.732 2.268 RESID 25 (F): HA 3.840 3.840 4.488 -0.648 RESID 25 (F): C 176.500 176.500 177.917 -1.417 RESID 25 (F): CA 62.800 62.800 57.671 5.129 RESID 25 (F): CB 40.400 40.400 37.857 2.543 RESID 25 (F): H 7.730 7.730 6.999 0.731 RESID 26 (L): N 115.900 115.900 122.291 -6.391 RESID 26 (L): HA 3.730 3.730 4.116 -0.386 RESID 26 (L): C 179.200 179.200 178.627 0.573 RESID 26 (L): CA 58.700 58.700 57.697 1.003 RESID 26 (L): CB 42.000 42.000 41.862 0.138 RESID 26 (L): H 8.380 8.380 8.822 -0.442 RESID 27 (R): N 116.900 116.900 119.182 -2.282 RESID 27 (R): HA 4.110 4.110 4.014 0.096 RESID 27 (R): C 178.400 178.400 177.807 0.593 RESID 27 (R): CA 59.200 59.200 59.063 0.137 RESID 27 (R): CB 32.100 32.100 30.125 1.975 RESID 27 (R): H 7.720 7.720 8.445 -0.725 RESID 28 (E): N 116.000 116.000 117.791 -1.791 RESID 28 (E): HA 4.360 4.360 4.293 0.067 RESID 28 (E): C 178.200 178.200 179.014 -0.814 RESID 28 (E): CA 56.700 56.700 58.742 -2.042 RESID 28 (E): CB 30.900 30.900 30.109 0.791 RESID 28 (E): H 7.660 7.660 7.660 -0.000 RESID 29 (K): N 120.700 120.700 120.278 0.422 RESID 29 (K): HA 4.140 4.140 4.090 0.050 RESID 29 (K): C 177.900 177.900 178.785 -0.885 RESID 29 (K): CA 59.900 59.900 59.417 0.483 RESID 29 (K): CB 31.400 31.400 32.270 -0.870 RESID 29 (K): H 7.910 7.910 8.678 -0.768 RESID 30 (D): N 118.800 118.800 117.002 1.798 RESID 30 (D): HA 4.390 4.390 4.510 -0.120 RESID 30 (D): C 177.000 177.000 177.441 -0.441 RESID 30 (D): CA 57.200 57.200 56.287 0.913 RESID 30 (D): CB 40.600 40.600 40.580 0.020 RESID 30 (D): H 8.390 8.390 7.898 0.492 RESID 31 (K): N 118.000 118.000 116.288 1.712 RESID 31 (K): HA 4.390 4.390 4.406 -0.016 RESID 31 (K): C 177.200 177.200 176.682 0.518 RESID 31 (K): CA 57.000 57.000 56.661 0.339 RESID 31 (K): CB 34.200 34.200 33.203 0.997 RESID 31 (K): H 8.110 8.110 8.231 -0.121 RESID 32 (M): N 120.300 120.300 117.579 2.721 RESID 32 (M): HA 4.520 4.520 4.578 -0.058 RESID 32 (M): C 176.200 176.200 175.437 0.763 RESID 32 (M): CA 58.000 58.000 56.026 1.974 RESID 32 (M): CB 33.500 33.500 33.583 -0.083 RESID 32 (M): H 7.240 7.240 7.347 -0.107 RESID 33 (K): N 120.200 120.200 117.080 3.120 RESID 33 (K): HA 4.700 4.700 4.545 0.155 RESID 33 (K): C 173.000 173.000 176.324 -3.324 RESID 33 (K): CA 56.100 56.100 53.992 2.108 RESID 33 (K): CB 39.100 39.100 34.203 4.897 RESID 33 (K): H 8.560 8.560 7.989 0.571 RESID 34 (M): N 118.300 118.300 120.169 -1.869 RESID 34 (M): HA 4.080 4.080 4.142 -0.062 RESID 34 (M): C 173.800 173.800 175.394 -1.594 RESID 34 (M): CA 59.500 59.500 56.961 2.539 RESID 34 (M): CB 35.700 35.700 33.208 2.492 RESID 34 (M): H 8.370 8.370 8.074 0.296 RESID 35 (A): N 126.000 126.000 126.025 -0.025 RESID 35 (A): HA 5.260 5.260 4.755 0.505 RESID 35 (A): C 176.100 176.100 175.688 0.412 RESID 35 (A): CA 50.600 50.600 50.303 0.297 RESID 35 (A): CB 23.800 23.800 22.325 1.475 RESID 35 (A): H 7.360 7.360 8.381 -1.021 RESID 36 (M): N 117.100 117.100 114.918 2.182 RESID 36 (M): HA 5.280 5.280 5.745 -0.465 RESID 36 (M): C 172.600 172.600 174.695 -2.095 RESID 36 (M): CA 56.100 56.100 52.460 3.640 RESID 36 (M): CB 39.600 39.600 36.619 2.981 RESID 36 (M): H 8.920 8.920 9.052 -0.132 RESID 37 (A): N 121.700 121.700 120.182 1.518 RESID 37 (A): HA 5.430 5.430 4.782 0.648 RESID 37 (A): C 175.400 175.400 174.754 0.646 RESID 37 (A): CA 51.200 51.200 51.882 -0.682 RESID 37 (A): CB 24.400 24.400 22.774 1.626 RESID 37 (A): H 8.980 8.980 9.035 -0.055 RESID 38 (R): N 120.400 120.400 120.707 -0.307 RESID 38 (R): HA 5.150 5.150 4.922 0.228 RESID 38 (R): C 174.900 174.900 173.901 0.999 RESID 38 (R): CA 55.200 55.200 55.217 -0.017 RESID 38 (R): CB 34.600 34.600 33.860 0.740 RESID 38 (R): H 9.180 9.180 8.013 1.167 RESID 39 (I): N 126.000 126.000 125.250 0.750 RESID 39 (I): HA 4.920 4.920 4.770 0.150 RESID 39 (I): C 175.100 175.100 174.412 0.688 RESID 39 (I): CA 60.200 60.200 58.973 1.227 RESID 39 (I): CB 41.400 41.400 41.181 0.219 RESID 39 (I): H 8.930 8.930 8.569 0.361 RESID 40 (S): N 121.700 121.700 121.820 -0.120 RESID 40 (S): HA 4.630 4.630 4.860 -0.230 RESID 40 (S): CA 57.900 57.900 56.618 1.282 RESID 40 (S): CB 66.300 66.300 65.998 0.302 RESID 40 (S): H 8.780 8.780 8.897 -0.117 RESID 41 (F): N 122.300 122.300 123.755 -1.455 RESID 41 (F): HA 4.650 4.650 4.597 0.053 RESID 41 (F): C 175.900 175.900 175.556 0.344 RESID 41 (F): CA 60.100 60.100 57.602 2.498 RESID 41 (F): CB 40.700 40.700 38.487 2.212 RESID 41 (F): H 9.080 9.080 8.926 0.154 RESID 42 (L): N 125.100 125.100 125.419 -0.319 RESID 42 (L): HA 4.630 4.630 4.282 0.348 RESID 42 (L): C 176.400 176.400 177.467 -1.067 RESID 42 (L): CA 55.500 55.500 55.507 -0.007 RESID 42 (L): CB 43.800 43.800 42.752 1.048 RESID 42 (L): H 8.540 8.540 7.962 0.579 RESID 43 (G): N 108.700 108.700 103.841 4.859 RESID 43 (G): C 173.700 173.700 173.929 -0.229 RESID 43 (G): CA 45.900 45.900 44.990 0.909 RESID 43 (G): H 8.310 8.310 7.813 0.497 RESID 44 (E): N 120.300 120.300 120.755 -0.455 RESID 44 (E): HA 4.110 4.110 3.776 0.334 RESID 44 (E): C 177.200 177.200 176.590 0.610 RESID 44 (E): CA 59.600 59.600 58.860 0.740 RESID 44 (E): CB 30.800 30.800 29.570 1.230 RESID 44 (E): H 8.900 8.900 8.818 0.082 RESID 45 (D): N 115.200 115.200 115.202 -0.002 RESID 45 (D): HA 4.870 4.870 4.991 -0.121 RESID 45 (D): C 174.500 174.500 176.012 -1.512 RESID 45 (D): CA 54.800 54.800 53.777 1.023 RESID 45 (D): CB 42.700 42.700 40.148 2.552 RESID 45 (D): H 8.500 8.500 8.316 0.184 RESID 46 (E): N 117.800 117.800 119.300 -1.500 RESID 46 (E): HA 5.570 5.570 4.984 0.586 RESID 46 (E): C 174.800 174.800 173.513 1.287 RESID 46 (E): CA 56.300 56.300 56.487 -0.187 RESID 46 (E): CB 35.000 35.000 32.941 2.059 RESID 46 (E): H 7.450 7.450 8.350 -0.900 RESID 47 (L): N 124.200 124.200 121.037 3.163 RESID 47 (L): HA 4.880 4.880 5.038 -0.158 RESID 47 (L): C 173.900 173.900 174.249 -0.349 RESID 47 (L): CA 55.300 55.300 52.967 2.333 RESID 47 (L): CB 46.100 46.100 45.726 0.374 RESID 47 (L): H 9.160 9.160 8.578 0.582 RESID 48 (K): N 123.800 123.800 121.744 2.056 RESID 48 (K): HA 4.950 4.950 4.386 0.564 RESID 48 (K): C 174.300 174.300 174.183 0.117 RESID 48 (K): CA 56.000 56.000 55.369 0.631 RESID 48 (K): CB 35.800 35.800 34.690 1.110 RESID 48 (K): H 9.020 9.020 8.477 0.543 RESID 49 (V): N 126.600 126.600 126.419 0.181 RESID 49 (V): HA 4.610 4.610 4.739 -0.129 RESID 49 (V): C 173.800 173.800 173.598 0.202 RESID 49 (V): CA 61.300 61.300 59.569 1.731 RESID 49 (V): CB 35.300 35.300 36.093 -0.793 RESID 49 (V): H 8.920 8.920 8.012 0.908 RESID 50 (S): N 120.900 120.900 122.148 -1.248 RESID 50 (S): HA 4.860 4.860 4.717 0.143 RESID 50 (S): CA 57.300 57.300 56.724 0.576 RESID 50 (S): CB 65.100 65.100 65.392 -0.292 RESID 50 (S): H 8.360 8.360 8.739 -0.379 RESID 51 (Y): N 122.000 122.000 122.646 -0.646 RESID 51 (Y): HA 4.850 4.850 4.673 0.177 RESID 51 (Y): C 176.800 176.800 174.095 2.705 RESID 51 (Y): CA 58.200 58.200 56.930 1.270 RESID 51 (Y): CB 42.600 42.600 40.707 1.893 RESID 51 (Y): H 8.990 8.990 8.342 0.648 RESID 52 (A): N 124.000 124.000 126.223 -2.223 RESID 52 (A): HA 4.870 4.870 4.947 -0.077 RESID 52 (A): C 174.800 174.800 175.038 -0.238 RESID 52 (A): CA 53.000 53.000 50.757 2.243 RESID 52 (A): CB 21.800 21.800 21.247 0.553 RESID 52 (A): H 8.640 8.640 9.393 -0.753 RESID 53 (V): N 124.300 124.300 124.665 -0.365 RESID 53 (V): HA 4.770 4.770 4.592 0.178 RESID 53 (V): C 174.200 174.200 173.856 0.344 RESID 53 (V): CA 59.300 59.300 59.453 -0.153 RESID 53 (V): CB 36.500 36.500 35.233 1.267 RESID 53 (V): H 9.120 9.120 8.161 0.959 RESID 54 (P): HA 4.700 4.700 4.619 0.081 RESID 54 (P): CA 64.700 64.700 61.454 3.246 RESID 54 (P): CB 32.900 32.900 32.333 0.567 RESID 55 (K): N 121.100 121.100 120.332 0.768 RESID 55 (K): HA 4.930 4.930 4.658 0.272 RESID 55 (K): CA 54.600 54.600 54.162 0.438 RESID 55 (K): CB 33.400 33.400 35.212 -1.812 RESID 55 (K): H 8.040 8.040 7.977 0.063 RESID 56 (P): HA 4.280 4.280 4.394 -0.114 RESID 56 (P): C 177.200 177.200 177.019 0.181 RESID 56 (P): CA 66.400 66.400 64.298 2.102 RESID 56 (P): CB 32.300 32.300 32.394 -0.094 RESID 57 (N): N 114.200 114.200 118.326 -4.126 RESID 57 (N): HA 4.720 4.720 4.695 0.025 RESID 57 (N): C 174.900 174.900 174.949 -0.049 RESID 57 (N): CA 54.000 54.000 53.050 0.950 RESID 57 (N): CB 39.300 39.300 39.185 0.115 RESID 57 (N): H 8.370 8.370 8.182 0.188 RESID 58 (G): N 106.500 106.500 107.119 -0.619 RESID 58 (G): C 172.000 172.000 173.449 -1.449 RESID 58 (G): CA 47.000 47.000 44.646 2.354 RESID 58 (G): H 7.810 7.810 7.171 0.639 RESID 60 (R): N 132.300 132.300 124.935 7.365 RESID 60 (R): HA 4.580 4.580 4.675 -0.095 RESID 60 (R): C 174.000 174.000 174.115 -0.115 RESID 60 (R): CA 56.500 56.500 55.844 0.656 RESID 60 (R): CB 32.400 32.400 32.638 -0.238 RESID 60 (R): H 9.120 9.120 8.501 0.619 RESID 61 (K): N 126.200 126.200 126.951 -0.751 RESID 61 (K): HA 5.520 5.520 5.321 0.199 RESID 61 (K): C 175.900 175.900 175.048 0.852 RESID 61 (K): CA 56.100 56.100 55.152 0.948 RESID 61 (K): CB 36.100 36.100 35.184 0.916 RESID 61 (K): H 8.500 8.500 8.457 0.043 RESID 62 (W): N 121.900 121.900 125.158 -3.258 RESID 62 (W): HA 4.860 4.860 4.938 -0.078 RESID 62 (W): C 171.900 171.900 173.587 -1.687 RESID 62 (W): CA 57.700 57.700 56.412 1.288 RESID 62 (W): CB 31.300 31.300 30.314 0.986 RESID 62 (W): H 8.070 8.070 8.901 -0.831 RESID 63 (E): N 117.100 117.100 118.805 -1.705 RESID 63 (E): HA 5.610 5.610 4.070 1.540 RESID 63 (E): C 175.500 175.500 174.261 1.239 RESID 63 (E): CA 55.200 55.200 54.537 0.663 RESID 63 (E): CB 35.100 35.100 31.959 3.141 RESID 63 (E): H 8.450 8.450 8.062 0.388 RESID 64 (T): N 117.400 117.400 115.920 1.480 RESID 64 (T): HA 4.600 4.600 4.160 0.440 RESID 64 (T): C 171.800 171.800 172.665 -0.865 RESID 64 (T): CA 63.000 63.000 61.328 1.672 RESID 64 (T): CB 72.700 72.700 72.361 0.339 RESID 64 (T): H 8.980 8.980 7.871 1.109 RESID 65 (T): N 119.100 119.100 119.069 0.031 RESID 65 (T): HA 5.260 5.260 4.434 0.826 RESID 65 (T): C 173.700 173.700 172.891 0.809 RESID 65 (T): CA 62.300 62.300 61.653 0.647 RESID 65 (T): CB 71.100 71.100 70.640 0.460 RESID 65 (T): H 8.380 8.380 8.197 0.183 RESID 66 (F): N 123.400 123.400 123.909 -0.509 RESID 66 (F): HA 4.830 4.830 4.858 -0.028 RESID 66 (F): C 174.200 174.200 174.934 -0.734 RESID 66 (F): CA 58.100 58.100 54.269 3.831 RESID 66 (F): CB 45.600 45.600 39.887 5.713 RESID 66 (F): H 9.590 9.590 8.666 0.924 RESID 67 (K): N 119.700 119.700 122.404 -2.704 RESID 67 (K): HA 5.520 5.520 4.874 0.646 RESID 67 (K): C 176.500 176.500 176.404 0.096 RESID 67 (K): CA 55.500 55.500 54.819 0.681 RESID 67 (K): CB 37.300 37.300 36.134 1.166 RESID 67 (K): H 8.880 8.880 8.293 0.587 RESID 68 (K): N 129.100 129.100 120.499 8.601 RESID 68 (K): HA 4.880 4.880 4.030 0.850 RESID 68 (K): C 177.400 177.400 175.207 2.193 RESID 68 (K): CA 58.700 58.700 57.442 1.258 RESID 68 (K): CB 35.300 35.300 31.714 3.586 RESID 68 (K): H 8.850 8.850 8.765 0.085 RESID 69 (T): N 118.500 118.500 113.037 5.463 RESID 69 (T): HA 4.710 4.710 4.924 -0.214 RESID 69 (T): C 174.600 174.600 174.265 0.335 RESID 69 (T): CA 61.900 61.900 61.357 0.543 RESID 69 (T): CB 70.800 70.800 68.543 2.257 RESID 69 (T): H 8.720 8.720 7.901 0.819 RESID 70 (S): N 111.800 111.800 120.268 -8.468 RESID 70 (S): HA 4.420 4.420 4.862 -0.442 RESID 70 (S): C 174.500 174.500 174.444 0.056 RESID 70 (S): CA 59.300 59.300 58.058 1.242 RESID 70 (S): CB 64.400 64.400 65.259 -0.859 RESID 70 (S): H 8.350 8.350 8.141 0.209 RESID 71 (D): N 121.100 121.100 124.728 -3.628 RESID 71 (D): HA 4.380 4.380 4.341 0.039 RESID 71 (D): C 175.600 175.600 176.744 -1.144 RESID 71 (D): CA 56.100 56.100 56.510 -0.410 RESID 71 (D): CB 43.000 43.000 40.844 2.156 RESID 71 (D): H 7.960 7.960 8.507 -0.547 RESID 72 (D): N 121.000 121.000 119.847 1.153 RESID 72 (D): HA 4.450 4.450 4.652 -0.202 RESID 72 (D): C 175.900 175.900 176.551 -0.651 RESID 72 (D): CA 56.100 56.100 54.045 2.054 RESID 72 (D): CB 42.100 42.100 38.831 3.269 RESID 72 (D): H 8.500 8.500 8.341 0.159 RESID 73 (G): N 109.100 109.100 112.417 -3.317 RESID 73 (G): C 172.800 172.800 174.011 -1.211 RESID 73 (G): CA 45.500 45.500 46.003 -0.503 RESID 73 (G): H 8.200 8.200 7.924 0.276 RESID 74 (E): N 123.300 123.300 124.915 -1.615 RESID 74 (E): HA 4.770 4.770 4.788 -0.018 RESID 74 (E): C 173.600 173.600 174.639 -1.039 RESID 74 (E): CA 55.400 55.400 55.396 0.004 RESID 74 (E): CB 30.600 30.600 30.756 -0.157 RESID 74 (E): H 8.780 8.780 8.105 0.675 RESID 75 (V): N 123.500 123.500 122.256 1.244 RESID 75 (V): HA 5.040 5.040 4.566 0.474 RESID 75 (V): C 174.100 174.100 174.007 0.093 RESID 75 (V): CA 62.500 62.500 60.286 2.214 RESID 75 (V): CB 34.000 34.000 35.676 -1.676 RESID 75 (V): H 7.870 7.870 8.340 -0.470 RESID 76 (Y): N 125.000 125.000 125.457 -0.457 RESID 76 (Y): HA 5.240 5.240 5.063 0.177 RESID 76 (Y): C 174.300 174.300 173.230 1.070 RESID 76 (Y): CA 57.800 57.800 55.126 2.674 RESID 76 (Y): CB 43.700 43.700 41.279 2.421 RESID 76 (Y): H 9.360 9.360 8.551 0.809 RESID 77 (Y): N 120.500 120.500 127.151 -6.651 RESID 77 (Y): HA 5.880 5.880 4.144 1.736 RESID 77 (Y): C 174.600 174.600 173.448 1.152 RESID 77 (Y): CA 58.000 58.000 56.626 1.374 RESID 77 (Y): CB 44.600 44.600 41.680 2.920 RESID 77 (Y): H 9.480 9.480 8.209 1.271 RESID 78 (S): N 125.100 125.100 122.523 2.577 RESID 78 (S): HA 4.830 4.830 4.747 0.083 RESID 78 (S): C 174.300 174.300 173.423 0.877 RESID 78 (S): CA 55.600 55.600 56.777 -1.177 RESID 78 (S): CB 64.400 64.400 64.280 0.120 RESID 78 (S): H 8.570 8.570 7.639 0.931 RESID 79 (E): N 130.000 130.000 126.727 3.273 RESID 79 (E): HA 3.980 3.980 3.762 0.218 RESID 79 (E): C 178.600 178.600 177.032 1.568 RESID 79 (E): CA 60.100 60.100 59.756 0.344 RESID 79 (E): CB 30.500 30.500 29.790 0.710 RESID 79 (E): H 8.670 8.670 8.645 0.025 RESID 80 (E): N 118.900 118.900 118.703 0.197 RESID 80 (E): HA 4.000 4.000 4.090 -0.090 RESID 80 (E): C 177.700 177.700 177.095 0.605 RESID 80 (E): CA 60.000 60.000 58.960 1.040 RESID 80 (E): CB 30.500 30.500 28.767 1.733 RESID 80 (E): H 8.560 8.560 8.522 0.038 RESID 81 (A): N 117.600 117.600 120.022 -2.422 RESID 81 (A): HA 4.390 4.390 4.366 0.024 RESID 81 (A): C 176.000 176.000 176.848 -0.848 RESID 81 (A): CA 52.400 52.400 51.291 1.109 RESID 81 (A): CB 20.600 20.600 18.733 1.867 RESID 81 (A): H 7.410 7.410 7.821 -0.411 RESID 82 (K): N 118.300 118.300 116.697 1.603 RESID 82 (K): HA 3.870 3.870 3.757 0.113 RESID 82 (K): C 175.100 175.100 174.495 0.605 RESID 82 (K): CA 57.200 57.200 57.190 0.011 RESID 82 (K): CB 30.300 30.300 29.715 0.585 RESID 82 (K): H 7.830 7.830 7.774 0.056 RESID 83 (K): N 118.400 118.400 118.694 -0.294 RESID 83 (K): HA 5.440 5.440 4.802 0.638 RESID 83 (K): C 172.400 172.400 173.944 -1.544 RESID 83 (K): CA 55.500 55.500 55.333 0.167 RESID 83 (K): CB 40.100 40.100 36.865 3.235 RESID 83 (K): H 7.150 7.150 7.155 -0.005 RESID 84 (K): N 130.000 130.000 124.483 5.517 RESID 84 (K): HA 5.680 5.680 4.029 1.651 RESID 84 (K): C 174.900 174.900 173.928 0.972 RESID 84 (K): CA 55.700 55.700 54.066 1.634 RESID 84 (K): CB 38.000 38.000 36.174 1.826 RESID 84 (K): H 9.540 9.540 8.265 1.275 RESID 85 (V): N 121.100 121.100 117.733 3.367 RESID 85 (V): HA 4.980 4.980 5.091 -0.111 RESID 85 (V): C 173.000 173.000 174.179 -1.179 RESID 85 (V): CA 61.400 61.400 59.976 1.424 RESID 85 (V): CB 36.700 36.700 35.835 0.865 RESID 85 (V): H 9.510 9.510 7.842 1.668 RESID 86 (E): N 123.700 123.700 127.761 -4.061 RESID 86 (E): HA 5.320 5.320 4.844 0.476 RESID 86 (E): C 175.800 175.800 175.041 0.759 RESID 86 (E): CA 54.700 54.700 53.930 0.770 RESID 86 (E): CB 34.200 34.200 33.660 0.540 RESID 86 (E): H 8.830 8.830 8.601 0.229 RESID 87 (V): N 125.400 125.400 128.356 -2.956 RESID 87 (V): HA 4.170 4.170 4.037 0.133 RESID 87 (V): C 176.000 176.000 174.453 1.547 RESID 87 (V): CA 63.500 63.500 64.240 -0.740 RESID 87 (V): CB 32.000 32.000 31.603 0.397 RESID 87 (V): H 8.760 8.760 8.550 0.210 RESID 88 (L): N 128.000 128.000 128.926 -0.926 RESID 88 (L): HA 4.390 4.390 4.606 -0.216 RESID 88 (L): C 177.200 177.200 176.975 0.225 RESID 88 (L): CA 57.000 57.000 55.279 1.721 RESID 88 (L): CB 44.200 44.200 42.592 1.608 RESID 88 (L): H 8.990 8.990 8.400 0.590 RESID 89 (D): N 113.900 113.900 116.467 -2.567 RESID 89 (D): HA 4.780 4.780 4.772 0.008 RESID 89 (D): C 173.900 173.900 174.013 -0.113 RESID 89 (D): CA 55.900 55.900 54.701 1.199 RESID 89 (D): CB 46.600 46.600 44.030 2.570 RESID 89 (D): H 7.140 7.140 8.015 -0.875 RESID 90 (T): N 119.500 119.500 118.757 0.743 RESID 90 (T): HA 3.800 3.800 4.333 -0.533 RESID 90 (T): C 169.800 169.800 172.229 -2.429 RESID 90 (T): CA 61.500 61.500 61.993 -0.493 RESID 90 (T): CB 69.200 69.200 70.308 -1.108 RESID 90 (T): H 8.070 8.070 8.314 -0.244 RESID 91 (D): N 122.400 122.400 125.720 -3.320 RESID 91 (D): HA 4.850 4.850 4.498 0.352 RESID 91 (D): C 176.800 176.800 175.692 1.108 RESID 91 (D): CA 53.900 53.900 53.195 0.705 RESID 91 (D): CB 41.900 41.900 42.853 -0.953 RESID 91 (D): H 6.790 6.790 8.124 -1.334 RESID 92 (Y): N 115.100 115.100 116.016 -0.916 RESID 92 (Y): HA 3.510 3.510 3.838 -0.328 RESID 92 (Y): C 173.900 173.900 175.585 -1.685 RESID 92 (Y): CA 62.300 62.300 58.427 3.873 RESID 92 (Y): CB 36.600 36.600 35.497 1.103 RESID 92 (Y): H 9.420 9.420 7.324 2.096 RESID 93 (K): N 112.300 112.300 118.556 -6.256 RESID 93 (K): HA 4.670 4.670 4.037 0.633 RESID 93 (K): C 175.600 175.600 176.480 -0.880 RESID 93 (K): CA 59.500 59.500 58.244 1.256 RESID 93 (K): CB 37.800 37.800 32.749 5.051 RESID 93 (K): H 8.080 8.080 8.159 -0.079 RESID 94 (S): N 120.300 120.300 107.307 12.993 RESID 94 (S): HA 4.820 4.820 4.522 0.298 RESID 94 (S): CA 61.200 61.200 58.376 2.825 RESID 94 (S): CB 68.800 68.800 65.656 3.144 RESID 94 (S): H 11.420 11.420 7.602 3.818 RESID 95 (Y): N 122.700 122.700 116.819 5.881 RESID 95 (Y): HA 6.150 6.150 5.244 0.906 RESID 95 (Y): C 173.500 173.500 172.888 0.612 RESID 95 (Y): CA 58.600 58.600 57.292 1.308 RESID 95 (Y): CB 42.600 42.600 39.814 2.786 RESID 95 (Y): H 8.490 8.490 7.112 1.378 RESID 96 (A): N 120.900 120.900 121.086 -0.186 RESID 96 (A): HA 4.550 4.550 5.006 -0.456 RESID 96 (A): C 174.700 174.700 175.076 -0.376 RESID 96 (A): CA 53.500 53.500 51.699 1.801 RESID 96 (A): CB 23.700 23.700 22.323 1.377 RESID 96 (A): H 9.010 9.010 8.383 0.627 RESID 97 (V): N 121.700 121.700 122.809 -1.109 RESID 97 (V): HA 5.020 5.020 5.438 -0.418 RESID 97 (V): C 174.300 174.300 174.433 -0.133 RESID 97 (V): CA 63.200 63.200 60.097 3.103 RESID 97 (V): CB 33.600 33.600 34.351 -0.751 RESID 97 (V): H 9.310 9.310 9.003 0.307 RESID 98 (I): N 129.600 129.600 125.226 4.374 RESID 98 (I): HA 5.050 5.050 4.763 0.287 RESID 98 (I): C 174.000 174.000 173.343 0.657 RESID 98 (I): CA 59.200 59.200 59.053 0.147 RESID 98 (I): CB 42.700 42.700 42.455 0.245 RESID 98 (I): H 9.550 9.550 8.242 1.308 RESID 99 (Y): N 128.100 128.100 129.409 -1.309 RESID 99 (Y): HA 5.260 5.260 4.843 0.417 RESID 99 (Y): C 173.700 173.700 173.541 0.159 RESID 99 (Y): CA 57.700 57.700 57.063 0.637 RESID 99 (Y): CB 42.200 42.200 39.529 2.671 RESID 99 (Y): H 9.550 9.550 8.322 1.228 RESID 100 (A): N 134.400 134.400 131.587 2.813 RESID 100 (A): HA 5.720 5.720 4.958 0.762 RESID 100 (A): C 175.500 175.500 175.418 0.082 RESID 100 (A): CA 51.400 51.400 50.073 1.327 RESID 100 (A): CB 24.900 24.900 21.840 3.060 RESID 100 (A): H 9.610 9.610 8.728 0.882 RESID 101 (T): N 116.200 116.200 116.881 -0.681 RESID 101 (T): HA 5.450 5.450 4.674 0.776 RESID 101 (T): C 173.600 173.600 172.693 0.907 RESID 101 (T): CA 62.000 62.000 60.996 1.004 RESID 101 (T): CB 73.100 73.100 71.334 1.766 RESID 101 (T): H 9.430 9.430 8.271 1.159 RESID 102 (R): N 125.700 125.700 128.177 -2.477 RESID 102 (R): HA 5.210 5.210 4.769 0.441 RESID 102 (R): C 173.900 173.900 173.786 0.114 RESID 102 (R): CA 55.500 55.500 54.752 0.748 RESID 102 (R): CB 36.100 36.100 33.522 2.578 RESID 102 (R): H 8.970 8.970 8.116 0.854 RESID 103 (V): N 122.100 122.100 126.251 -4.151 RESID 103 (V): HA 4.770 4.770 4.528 0.242 RESID 103 (V): C 175.700 175.700 173.879 1.821 RESID 103 (V): CA 62.400 62.400 61.271 1.129 RESID 103 (V): CB 33.400 33.400 33.937 -0.537 RESID 103 (V): H 7.870 7.870 8.054 -0.184 RESID 104 (K): N 130.100 130.100 127.024 3.076 RESID 104 (K): HA 4.460 4.460 4.629 -0.169 RESID 104 (K): C 175.400 175.400 175.794 -0.394 RESID 104 (K): CA 56.000 56.000 54.092 1.908 RESID 104 (K): CB 36.400 36.400 35.253 1.147 RESID 104 (K): H 8.980 8.980 8.667 0.313 RESID 106 (G): N 136.200 136.200 111.565 24.635 RESID 106 (G): CA 46.400 46.400 45.050 1.351 RESID 106 (G): H 8.330 8.330 8.464 -0.134 RESID 107 (R): N 121.300 121.300 120.599 0.701 RESID 107 (R): HA 4.670 4.670 4.714 -0.044 RESID 107 (R): C 174.500 174.500 174.769 -0.269 RESID 107 (R): CA 55.400 55.400 54.784 0.616 RESID 107 (R): CB 33.200 33.200 33.257 -0.057 RESID 107 (R): H 7.880 7.880 8.118 -0.238 RESID 108 (T): N 118.800 118.800 117.451 1.349 RESID 108 (T): HA 4.490 4.490 4.606 -0.116 RESID 108 (T): C 173.400 173.400 173.583 -0.183 RESID 108 (T): CA 64.100 64.100 61.476 2.624 RESID 108 (T): CB 69.800 69.800 70.599 -0.799 RESID 108 (T): H 8.650 8.650 8.366 0.284 RESID 109 (L): N 128.900 128.900 123.873 5.027 RESID 109 (L): HA 4.730 4.730 4.753 -0.023 RESID 109 (L): C 175.700 175.700 174.367 1.333 RESID 109 (L): CA 54.300 54.300 54.023 0.277 RESID 109 (L): CB 46.500 46.500 45.996 0.504 RESID 109 (L): H 9.220 9.220 8.290 0.930 RESID 110 (H): N 116.200 116.200 119.519 -3.319 RESID 110 (H): HA 6.040 6.040 5.093 0.947 RESID 110 (H): C 175.300 175.300 173.254 2.046 RESID 110 (H): CA 55.300 55.300 54.402 0.898 RESID 110 (H): CB 34.500 34.500 32.251 2.249 RESID 110 (H): H 8.490 8.490 8.044 0.446 RESID 111 (M): N 123.400 123.400 117.403 5.997 RESID 111 (M): HA 4.550 4.550 4.893 -0.343 RESID 111 (M): C 174.000 174.000 173.461 0.539 RESID 111 (M): CA 56.600 56.600 54.778 1.822 RESID 111 (M): CB 37.800 37.800 37.006 0.794 RESID 111 (M): H 9.090 9.090 9.008 0.082 RESID 112 (M): N 122.900 122.900 121.078 1.822 RESID 112 (M): HA 5.670 5.670 5.376 0.294 RESID 112 (M): C 175.400 175.400 174.762 0.638 RESID 112 (M): CA 55.100 55.100 53.941 1.159 RESID 112 (M): CB 37.200 37.200 36.489 0.711 RESID 112 (M): H 9.120 9.120 8.331 0.789 RESID 113 (R): N 119.500 119.500 122.790 -3.290 RESID 113 (R): HA 5.050 5.050 5.051 -0.001 RESID 113 (R): C 173.800 173.800 174.247 -0.447 RESID 113 (R): CA 56.000 56.000 54.963 1.037 RESID 113 (R): CB 38.600 38.600 33.727 4.873 RESID 113 (R): H 9.390 9.390 8.500 0.890 RESID 114 (L): N 124.400 124.400 125.295 -0.895 RESID 114 (L): HA 5.030 5.030 5.133 -0.103 RESID 114 (L): C 174.200 174.200 174.429 -0.229 RESID 114 (L): CA 54.100 54.100 53.151 0.949 RESID 114 (L): CB 43.900 43.900 44.193 -0.293 RESID 114 (L): H 8.020 8.020 8.941 -0.921 RESID 115 (Y): N 126.000 126.000 126.331 -0.331 RESID 115 (Y): HA 5.800 5.800 5.580 0.220 RESID 115 (Y): C 176.500 176.500 175.744 0.756 RESID 115 (Y): CA 58.000 58.000 56.641 1.359 RESID 115 (Y): CB 42.900 42.900 41.847 1.053 RESID 115 (Y): H 9.540 9.540 9.294 0.246 RESID 116 (S): N 113.200 113.200 115.039 -1.839 RESID 116 (S): HA 5.840 5.840 5.196 0.644 RESID 116 (S): C 175.400 175.400 174.610 0.790 RESID 116 (S): CA 56.600 56.600 55.636 0.964 RESID 116 (S): CB 67.700 67.700 65.336 2.364 RESID 116 (S): H 9.930 9.930 8.288 1.642 RESID 117 (R): N 130.500 130.500 125.424 5.076 RESID 117 (R): HA 3.680 3.680 4.138 -0.458 RESID 117 (R): C 175.400 175.400 175.753 -0.353 RESID 117 (R): CA 58.300 58.300 56.861 1.439 RESID 117 (R): CB 32.500 32.500 30.763 1.737 RESID 117 (R): H 8.350 8.350 8.202 0.148 RESID 118 (S): N 111.300 111.300 110.287 1.013 RESID 118 (S): HA 4.990 4.990 4.644 0.346 RESID 118 (S): C 173.400 173.400 171.980 1.420 RESID 118 (S): CA 54.800 54.800 54.585 0.215 RESID 118 (S): CB 65.800 65.800 64.810 0.990 RESID 118 (S): H 7.980 7.980 7.490 0.490 RESID 119 (P): HA 3.970 3.970 4.447 -0.477 RESID 119 (P): C 175.500 175.500 176.673 -1.173 RESID 119 (P): CA 65.100 65.100 64.332 0.768 RESID 119 (P): CB 32.200 32.200 32.054 0.146 RESID 120 (E): N 117.500 117.500 117.521 -0.021 RESID 120 (E): HA 4.260 4.260 4.355 -0.095 RESID 120 (E): C 174.500 174.500 174.968 -0.468 RESID 120 (E): CA 55.800 55.800 55.653 0.147 RESID 120 (E): CB 29.700 29.700 30.839 -1.139 RESID 120 (E): H 7.410 7.410 7.628 -0.218 RESID 121 (V): N 124.900 124.900 114.845 10.055 RESID 121 (V): HA 4.140 4.140 4.494 -0.354 RESID 121 (V): C 174.400 174.400 175.713 -1.313 RESID 121 (V): CA 61.700 61.700 60.114 1.586 RESID 121 (V): CB 34.100 34.100 32.957 1.143 RESID 121 (V): H 7.900 7.900 8.042 -0.142 RESID 122 (S): N 124.500 124.500 121.172 3.328 RESID 122 (S): HA 4.750 4.750 4.995 -0.245 RESID 122 (S): CA 57.300 57.300 55.254 2.046 RESID 122 (S): CB 64.500 64.500 63.733 0.767 RESID 122 (S): H 8.680 8.680 8.282 0.398 RESID 123 (P): C 175.600 175.600 177.896 -2.296 RESID 123 (P): CA 65.900 65.900 65.697 0.203 RESID 124 (A): N 120.100 120.100 118.894 1.206 RESID 124 (A): HA 4.070 4.070 4.205 -0.135 RESID 124 (A): C 179.900 179.900 179.344 0.556 RESID 124 (A): CA 55.800 55.800 54.385 1.415 RESID 124 (A): CB 19.100 19.100 18.155 0.945 RESID 124 (A): H 8.030 8.030 8.355 -0.325 RESID 125 (A): N 121.100 121.100 122.030 -0.930 RESID 125 (A): HA 3.430 3.430 3.173 0.257 RESID 125 (A): C 179.200 179.200 179.469 -0.269 RESID 125 (A): CA 55.600 55.600 54.746 0.854 RESID 125 (A): CB 19.200 19.200 18.504 0.696 RESID 125 (A): H 7.510 7.510 8.452 -0.942 RESID 126 (T): N 113.200 113.200 114.364 -1.164 RESID 126 (T): HA 4.150 4.150 4.179 -0.029 RESID 126 (T): C 176.100 176.100 176.400 -0.300 RESID 126 (T): CA 68.900 68.900 66.665 2.235 RESID 126 (T): CB 67.700 67.700 68.577 -0.877 RESID 126 (T): H 7.820 7.820 7.728 0.092 RESID 127 (A): N 123.100 123.100 124.805 -1.705 RESID 127 (A): HA 4.080 4.080 4.202 -0.122 RESID 127 (A): C 181.100 181.100 179.190 1.910 RESID 127 (A): CA 56.200 56.200 54.848 1.352 RESID 127 (A): CB 18.700 18.700 18.225 0.475 RESID 127 (A): H 7.900 7.900 7.762 0.138 RESID 128 (I): N 120.900 120.900 119.770 1.130 RESID 128 (I): HA 3.740 3.740 3.790 -0.050 RESID 128 (I): C 177.300 177.300 177.145 0.155 RESID 128 (I): CA 65.600 65.600 63.445 2.155 RESID 128 (I): CB 39.400 39.400 36.769 2.631 RESID 128 (I): H 7.640 7.640 8.105 -0.465 RESID 129 (F): N 120.300 120.300 120.424 -0.124 RESID 129 (F): HA 4.010 4.010 4.116 -0.106 RESID 129 (F): C 176.100 176.100 177.127 -1.027 RESID 129 (F): CA 63.300 63.300 61.108 2.192 RESID 129 (F): CB 40.900 40.900 38.717 2.183 RESID 129 (F): H 8.250 8.250 7.603 0.647 RESID 130 (R): N 116.300 116.300 119.585 -3.285 RESID 130 (R): HA 3.560 3.560 3.620 -0.060 RESID 130 (R): C 179.400 179.400 178.218 1.182 RESID 130 (R): CA 61.100 61.100 59.223 1.877 RESID 130 (R): CB 30.600 30.600 30.008 0.593 RESID 130 (R): H 8.650 8.650 8.015 0.635 RESID 131 (K): N 122.200 122.200 120.731 1.469 RESID 131 (K): HA 4.030 4.030 3.986 0.044 RESID 131 (K): C 179.300 179.300 178.917 0.383 RESID 131 (K): CA 60.500 60.500 59.667 0.833 RESID 131 (K): CB 33.200 33.200 32.233 0.967 RESID 131 (K): H 8.020 8.020 7.988 0.032 RESID 132 (L): N 120.300 120.300 119.170 1.130 RESID 132 (L): HA 3.930 3.930 4.096 -0.166 RESID 132 (L): C 179.600 179.600 179.244 0.356 RESID 132 (L): CA 58.600 58.600 57.972 0.628 RESID 132 (L): CB 42.500 42.500 41.208 1.292 RESID 132 (L): H 8.450 8.450 7.782 0.668 RESID 133 (A): N 122.400 122.400 120.182 2.218 RESID 133 (A): HA 3.970 3.970 3.760 0.210 RESID 133 (A): C 180.400 180.400 179.851 0.549 RESID 133 (A): CA 56.000 56.000 54.762 1.238 RESID 133 (A): CB 16.900 16.900 17.998 -1.098 RESID 133 (A): H 8.750 8.750 7.814 0.936 RESID 134 (G): N 107.400 107.400 107.040 0.360 RESID 134 (G): C 178.200 178.200 176.907 1.293 RESID 134 (G): CA 48.100 48.100 46.631 1.469 RESID 134 (G): H 8.130 8.130 8.320 -0.190 RESID 135 (E): N 121.900 121.900 120.287 1.613 RESID 135 (E): HA 4.050 4.050 4.066 -0.016 RESID 135 (E): C 177.400 177.400 178.022 -0.622 RESID 135 (E): CA 59.300 59.300 58.393 0.907 RESID 135 (E): CB 30.400 30.400 29.663 0.737 RESID 135 (E): H 7.730 7.730 7.861 -0.131 RESID 136 (R): N 118.000 118.000 116.876 1.124 RESID 136 (R): HA 4.150 4.150 4.372 -0.222 RESID 136 (R): C 173.500 173.500 175.247 -1.747 RESID 136 (R): CA 55.800 55.800 55.266 0.534 RESID 136 (R): CB 28.900 28.900 29.925 -1.025 RESID 136 (R): H 7.130 7.130 7.229 -0.099 RESID 137 (N): N 109.600 109.600 114.945 -5.345 RESID 137 (N): HA 4.150 4.150 4.399 -0.249 RESID 137 (N): C 174.200 174.200 174.229 -0.029 RESID 137 (N): CA 56.000 56.000 54.727 1.274 RESID 137 (N): CB 37.200 37.200 36.255 0.945 RESID 137 (N): H 7.560 7.560 8.436 -0.876 RESID 138 (Y): N 118.600 118.600 118.807 -0.207 RESID 138 (Y): HA 5.290 5.290 4.619 0.671 RESID 138 (Y): C 175.900 175.900 175.995 -0.095 RESID 138 (Y): CA 57.700 57.700 57.229 0.471 RESID 138 (Y): CB 37.600 37.600 38.889 -1.289 RESID 138 (Y): H 8.020 8.020 8.164 -0.144 RESID 139 (T): N 115.000 115.000 114.606 0.394 RESID 139 (T): HA 4.420 4.420 4.339 0.081 RESID 139 (T): C 175.500 175.500 175.838 -0.338 RESID 139 (T): CA 61.400 61.400 60.077 1.323 RESID 139 (T): CB 71.400 71.400 71.345 0.055 RESID 139 (T): H 7.740 7.740 7.735 0.005 RESID 140 (D): N 117.900 117.900 124.571 -6.671 RESID 140 (D): HA 4.260 4.260 4.229 0.031 RESID 140 (D): C 178.400 178.400 177.871 0.529 RESID 140 (D): CA 59.000 59.000 57.335 1.665 RESID 140 (D): CB 41.800 41.800 39.888 1.912 RESID 140 (D): H 8.630 8.630 8.912 -0.282 RESID 141 (E): N 116.800 116.800 118.458 -1.658 RESID 141 (E): HA 4.270 4.270 4.078 0.192 RESID 141 (E): C 176.200 176.200 177.659 -1.459 RESID 141 (E): CA 59.100 59.100 58.288 0.812 RESID 141 (E): CB 30.100 30.100 28.752 1.348 RESID 141 (E): H 8.500 8.500 7.981 0.519 RESID 142 (M): N 117.400 117.400 116.084 1.316 RESID 142 (M): HA 4.490 4.490 4.396 0.094 RESID 142 (M): C 172.900 172.900 175.727 -2.827 RESID 142 (M): CA 57.100 57.100 57.098 0.002 RESID 142 (M): CB 33.400 33.400 33.611 -0.211 RESID 142 (M): H 7.960 7.960 7.882 0.078 RESID 143 (V): N 116.800 116.800 119.271 -2.471 RESID 143 (V): HA 4.790 4.790 4.891 -0.101 RESID 143 (V): C 175.600 175.600 174.140 1.460 RESID 143 (V): CA 62.200 62.200 59.694 2.506 RESID 143 (V): CB 34.500 34.500 33.993 0.506 RESID 143 (V): H 7.120 7.120 7.827 -0.707 RESID 144 (A): N 131.000 131.000 132.439 -1.439 RESID 144 (A): HA 4.810 4.810 4.844 -0.034 RESID 144 (A): C 175.800 175.800 176.544 -0.744 RESID 144 (A): CA 51.500 51.500 50.640 0.860 RESID 144 (A): CB 22.600 22.600 21.315 1.285 RESID 144 (A): H 9.600 9.600 8.231 1.369 RESID 145 (M): N 122.400 122.400 123.138 -0.738 RESID 145 (M): HA 4.890 4.890 4.533 0.357 RESID 145 (M): C 176.900 176.900 175.911 0.989 RESID 145 (M): CA 54.000 54.000 55.023 -1.023 RESID 145 (M): CB 30.100 30.100 32.581 -2.481 RESID 145 (M): H 8.630 8.630 8.694 -0.064 RESID 146 (L): N 125.400 125.400 125.777 -0.377 RESID 146 (L): HA 4.540 4.540 4.851 -0.311 RESID 146 (L): C 174.500 174.500 174.663 -0.163 RESID 146 (L): CA 53.900 53.900 51.453 2.447 RESID 146 (L): CB 42.800 42.800 43.952 -1.152 RESID 146 (L): H 7.880 7.880 8.360 -0.480 RESID 147 (P): HA 4.580 4.580 4.800 -0.220 RESID 147 (P): C 176.200 176.200 177.306 -1.106 RESID 147 (P): CA 63.300 63.300 62.138 1.162 RESID 147 (P): CB 33.600 33.600 33.092 0.508 RESID 148 (R): N 120.700 120.700 119.569 1.131 RESID 148 (R): HA 4.270 4.270 4.096 0.174 RESID 148 (R): C 175.500 175.500 176.133 -0.633 RESID 148 (R): CA 58.300 58.300 57.585 0.715 RESID 148 (R): CB 32.400 32.400 29.898 2.502 RESID 148 (R): H 8.540 8.540 8.589 -0.049 RESID 149 (Q): N 115.000 115.000 122.153 -7.153 RESID 149 (Q): HA 4.720 4.720 4.131 0.589 RESID 149 (Q): C 174.300 174.300 174.533 -0.233 RESID 149 (Q): CA 55.900 55.900 57.215 -1.315 RESID 149 (Q): CB 29.700 29.700 29.288 0.412 RESID 149 (Q): H 7.770 7.770 8.139 -0.369 RESID 150 (E): N 117.800 117.800 123.855 -6.055 RESID 150 (E): HA 4.470 4.470 4.563 -0.093 RESID 150 (E): C 175.800 175.800 175.413 0.387 RESID 150 (E): CA 56.300 56.300 55.393 0.907 RESID 150 (E): CB 32.400 32.400 31.306 1.094 RESID 150 (E): H 8.570 8.570 8.598 -0.028 RESID 151 (E): N 119.200 119.200 121.171 -1.971 RESID 151 (E): HA 4.260 4.260 4.464 -0.204 RESID 151 (E): C 176.000 176.000 175.474 0.526 RESID 151 (E): CA 59.500 59.500 57.028 2.472 RESID 151 (E): CB 32.200 32.200 30.462 1.738 RESID 151 (E): H 8.000 8.000 8.956 -0.956 RESID 152 (C): N 122.100 122.100 117.366 4.734 RESID 152 (C): HA 5.140 5.140 4.733 0.407 RESID 152 (C): C 172.800 172.800 173.081 -0.281 RESID 152 (C): CA 54.000 54.000 58.267 -4.266 RESID 152 (C): CB 34.900 34.900 30.049 4.851 RESID 152 (C): H 9.620 9.620 7.924 1.696 RESID 153 (T): N 118.000 118.000 113.279 4.721 RESID 153 (T): HA 4.860 4.860 4.593 0.267 RESID 153 (T): C 173.000 173.000 172.952 0.048 RESID 153 (T): CA 59.800 59.800 61.450 -1.650 RESID 153 (T): CB 72.500 72.500 70.378 2.122 RESID 153 (T): H 8.490 8.490 8.037 0.453 RESID 154 (V): N 114.900 114.900 119.911 -5.011 RESID 154 (V): HA 4.120 4.120 4.445 -0.325 RESID 154 (V): C 175.500 175.500 175.686 -0.186 RESID 154 (V): CA 62.000 62.000 61.434 0.566 RESID 154 (V): CB 33.100 33.100 33.478 -0.378 RESID 154 (V): H 6.920 6.920 8.197 -1.277 RESID 155 (D): N 124.100 124.100 123.197 0.903 RESID 155 (D): HA 4.490 4.490 4.476 0.014 RESID 155 (D): C 175.800 175.800 175.380 0.420 RESID 155 (D): CA 55.700 55.700 55.241 0.459 RESID 155 (D): CB 42.300 42.300 41.414 0.886 RESID 155 (D): H 8.390 8.390 8.438 -0.048 RESID 156 (E): N 121.000 121.000 119.865 1.135 RESID 156 (E): HA 4.170 4.170 4.479 -0.309 RESID 156 (E): C 175.400 175.400 176.422 -1.022 RESID 156 (E): CA 57.500 57.500 55.535 1.966 RESID 156 (E): CB 31.400 31.400 29.498 1.902 RESID 156 (E): H 8.450 8.450 8.480 -0.030 N HA C CA CB H RESID 5 (D): -4.180 -0.054 0.337 -1.527 0.990 -0.510 RESID 6 (R): 3.572 ----- -0.119 0.376 0.229 0.694 RESID 7 (S): 0.020 ----- ----- 1.348 1.593 -0.388 RESID 8 (E): 0.410 0.250 -0.442 -0.036 1.634 -0.203 RESID 9 (I): -5.022 0.655 -0.124 2.729 2.841 0.538 RESID 10 (A): -1.857 -0.499 0.473 0.008 1.296 -0.737 RESID 11 (G): -1.413 ----- 0.267 0.422 ----- 0.116 RESID 12 (K): 1.242 -0.263 1.544 1.957 0.128 1.077 RESID 13 (W): -0.608 -0.396 -1.459 1.245 3.423 -0.253 RESID 14 (Y): -5.200 0.006 0.424 1.510 0.881 0.230 RESID 15 (V): -0.111 0.596 0.466 1.154 0.142 0.343 RESID 16 (V): -7.220 0.121 1.938 1.589 0.737 -0.369 RESID 17 (A): 1.865 0.271 -0.674 0.841 2.870 0.287 RESID 18 (L): -0.346 -0.382 0.855 1.901 4.207 0.401 RESID 19 (A): -0.137 -0.074 -1.927 1.252 0.835 -0.486 RESID 20 (S): -2.469 -1.032 -1.600 -0.770 -0.880 -1.404 RESID 21 (N): 0.245 0.568 1.938 -0.817 -0.309 -0.576 RESID 22 (T): -5.077 0.610 -0.116 1.447 3.463 0.436 RESID 23 (E): -6.818 0.933 0.621 1.951 1.327 0.528 RESID 24 (F): 0.445 -0.150 -2.016 2.530 3.692 2.154 RESID 25 (F): 2.268 -0.648 -1.417 5.129 2.543 0.731 RESID 26 (L): -6.391 -0.386 0.573 1.003 0.138 -0.442 RESID 27 (R): -2.282 0.096 0.593 0.137 1.975 -0.725 RESID 28 (E): -1.791 0.067 -0.814 -2.042 0.791 -0.000 RESID 29 (K): 0.422 0.050 -0.885 0.483 -0.870 -0.768 RESID 30 (D): 1.798 -0.120 -0.441 0.913 0.020 0.492 RESID 31 (K): 1.712 -0.016 0.518 0.339 0.997 -0.121 RESID 32 (M): 2.721 -0.058 0.763 1.974 -0.083 -0.107 RESID 33 (K): 3.120 0.155 -3.324 2.108 4.897 0.571 RESID 34 (M): -1.869 -0.062 -1.594 2.539 2.492 0.296 RESID 35 (A): -0.025 0.505 0.412 0.297 1.475 -1.021 RESID 36 (M): 2.182 -0.465 -2.095 3.640 2.981 -0.132 RESID 37 (A): 1.518 0.648 0.646 -0.682 1.626 -0.055 RESID 38 (R): -0.307 0.228 0.999 -0.017 0.740 1.167 RESID 39 (I): 0.750 0.150 0.688 1.227 0.219 0.361 RESID 40 (S): -0.120 -0.230 ----- 1.282 0.302 -0.117 RESID 41 (F): -1.455 0.053 0.344 2.498 2.212 0.154 RESID 42 (L): -0.319 0.348 -1.067 -0.007 1.048 0.579 RESID 43 (G): 4.859 ----- -0.229 0.909 ----- 0.497 RESID 44 (E): -0.455 0.334 0.610 0.740 1.230 0.082 RESID 45 (D): -0.002 -0.121 -1.512 1.023 2.552 0.184 RESID 46 (E): -1.500 0.586 1.287 -0.187 2.059 -0.900 RESID 47 (L): 3.163 -0.158 -0.349 2.333 0.374 0.582 RESID 48 (K): 2.056 0.564 0.117 0.631 1.110 0.543 RESID 49 (V): 0.181 -0.129 0.202 1.731 -0.793 0.908 RESID 50 (S): -1.248 0.143 ----- 0.576 -0.292 -0.379 RESID 51 (Y): -0.646 0.177 2.705 1.270 1.893 0.648 RESID 52 (A): -2.223 -0.077 -0.238 2.243 0.553 -0.753 RESID 53 (V): -0.365 0.178 0.344 -0.153 1.267 0.959 RESID 54 (P): ----- 0.081 ----- 3.246 0.567 ----- RESID 55 (K): 0.768 0.272 ----- 0.438 -1.812 0.063 RESID 56 (P): ----- -0.114 0.181 2.102 -0.094 ----- RESID 57 (N): -4.126 0.025 -0.049 0.950 0.115 0.188 RESID 58 (G): -0.619 ----- -1.449 2.354 ----- 0.639 RESID 60 (R): 7.365 -0.095 -0.115 0.656 -0.238 0.619 RESID 61 (K): -0.751 0.199 0.852 0.948 0.916 0.043 RESID 62 (W): -3.258 -0.078 -1.687 1.288 0.986 -0.831 RESID 63 (E): -1.705 1.540 1.239 0.663 3.141 0.388 RESID 64 (T): 1.480 0.440 -0.865 1.672 0.339 1.109 RESID 65 (T): 0.031 0.826 0.809 0.647 0.460 0.183 RESID 66 (F): -0.509 -0.028 -0.734 3.831 5.713 0.924 RESID 67 (K): -2.704 0.646 0.096 0.681 1.166 0.587 RESID 68 (K): 8.601 0.850 2.193 1.258 3.586 0.085 RESID 69 (T): 5.463 -0.214 0.335 0.543 2.257 0.819 RESID 70 (S): -8.468 -0.442 0.056 1.242 -0.859 0.209 RESID 71 (D): -3.628 0.039 -1.144 -0.410 2.156 -0.547 RESID 72 (D): 1.153 -0.202 -0.651 2.054 3.269 0.159 RESID 73 (G): -3.317 ----- -1.211 -0.503 ----- 0.276 RESID 74 (E): -1.615 -0.018 -1.039 0.004 -0.157 0.675 RESID 75 (V): 1.244 0.474 0.093 2.214 -1.676 -0.470 RESID 76 (Y): -0.457 0.177 1.070 2.674 2.421 0.809 RESID 77 (Y): -6.651 1.736 1.152 1.374 2.920 1.271 RESID 78 (S): 2.577 0.083 0.877 -1.177 0.120 0.931 RESID 79 (E): 3.273 0.218 1.568 0.344 0.710 0.025 RESID 80 (E): 0.197 -0.090 0.605 1.040 1.733 0.038 RESID 81 (A): -2.422 0.024 -0.848 1.109 1.867 -0.411 RESID 82 (K): 1.603 0.113 0.605 0.011 0.585 0.056 RESID 83 (K): -0.294 0.638 -1.544 0.167 3.235 -0.005 RESID 84 (K): 5.517 1.651 0.972 1.634 1.826 1.275 RESID 85 (V): 3.367 -0.111 -1.179 1.424 0.865 1.668 RESID 86 (E): -4.061 0.476 0.759 0.770 0.540 0.229 RESID 87 (V): -2.956 0.133 1.547 -0.740 0.397 0.210 RESID 88 (L): -0.926 -0.216 0.225 1.721 1.608 0.590 RESID 89 (D): -2.567 0.008 -0.113 1.199 2.570 -0.875 RESID 90 (T): 0.743 -0.533 -2.429 -0.493 -1.108 -0.244 RESID 91 (D): -3.320 0.352 1.108 0.705 -0.953 -1.334 RESID 92 (Y): -0.916 -0.328 -1.685 3.873 1.103 2.096 RESID 93 (K): -6.256 0.633 -0.880 1.256 5.051 -0.079 RESID 94 (S): 12.993 0.298 ----- 2.825 3.144 3.818 RESID 95 (Y): 5.881 0.906 0.612 1.308 2.786 1.378 RESID 96 (A): -0.186 -0.456 -0.376 1.801 1.377 0.627 RESID 97 (V): -1.109 -0.418 -0.133 3.103 -0.751 0.307 RESID 98 (I): 4.374 0.287 0.657 0.147 0.245 1.308 RESID 99 (Y): -1.309 0.417 0.159 0.637 2.671 1.228 RESID 100 (A): 2.813 0.762 0.082 1.327 3.060 0.882 RESID 101 (T): -0.681 0.776 0.907 1.004 1.766 1.159 RESID 102 (R): -2.477 0.441 0.114 0.748 2.578 0.854 RESID 103 (V): -4.151 0.242 1.821 1.129 -0.537 -0.184 RESID 104 (K): 3.076 -0.169 -0.394 1.908 1.147 0.313 RESID 106 (G): 24.635 ----- ----- 1.351 ----- -0.134 RESID 107 (R): 0.701 -0.044 -0.269 0.616 -0.057 -0.238 RESID 108 (T): 1.349 -0.116 -0.183 2.624 -0.799 0.284 RESID 109 (L): 5.027 -0.023 1.333 0.277 0.504 0.930 RESID 110 (H): -3.319 0.947 2.046 0.898 2.249 0.446 RESID 111 (M): 5.997 -0.343 0.539 1.822 0.794 0.082 RESID 112 (M): 1.822 0.294 0.638 1.159 0.711 0.789 RESID 113 (R): -3.290 -0.001 -0.447 1.037 4.873 0.890 RESID 114 (L): -0.895 -0.103 -0.229 0.949 -0.293 -0.921 RESID 115 (Y): -0.331 0.220 0.756 1.359 1.053 0.246 RESID 116 (S): -1.839 0.644 0.790 0.964 2.364 1.642 RESID 117 (R): 5.076 -0.458 -0.353 1.439 1.737 0.148 RESID 118 (S): 1.013 0.346 1.420 0.215 0.990 0.490 RESID 119 (P): ----- -0.477 -1.173 0.768 0.146 ----- RESID 120 (E): -0.021 -0.095 -0.468 0.147 -1.139 -0.218 RESID 121 (V): 10.055 -0.354 -1.313 1.586 1.143 -0.142 RESID 122 (S): 3.328 -0.245 ----- 2.046 0.767 0.398 RESID 123 (P): ----- ----- -2.296 0.203 ----- ----- RESID 124 (A): 1.206 -0.135 0.556 1.415 0.945 -0.325 RESID 125 (A): -0.930 0.257 -0.269 0.854 0.696 -0.942 RESID 126 (T): -1.164 -0.029 -0.300 2.235 -0.877 0.092 RESID 127 (A): -1.705 -0.122 1.910 1.352 0.475 0.138 RESID 128 (I): 1.130 -0.050 0.155 2.155 2.631 -0.465 RESID 129 (F): -0.124 -0.106 -1.027 2.192 2.183 0.647 RESID 130 (R): -3.285 -0.060 1.182 1.877 0.593 0.635 RESID 131 (K): 1.469 0.044 0.383 0.833 0.967 0.032 RESID 132 (L): 1.130 -0.166 0.356 0.628 1.292 0.668 RESID 133 (A): 2.218 0.210 0.549 1.238 -1.098 0.936 RESID 134 (G): 0.360 ----- 1.293 1.469 ----- -0.190 RESID 135 (E): 1.613 -0.016 -0.622 0.907 0.737 -0.131 RESID 136 (R): 1.124 -0.222 -1.747 0.534 -1.025 -0.099 RESID 137 (N): -5.345 -0.249 -0.029 1.274 0.945 -0.876 RESID 138 (Y): -0.207 0.671 -0.095 0.471 -1.289 -0.144 RESID 139 (T): 0.394 0.081 -0.338 1.323 0.055 0.005 RESID 140 (D): -6.671 0.031 0.529 1.665 1.912 -0.282 RESID 141 (E): -1.658 0.192 -1.459 0.812 1.348 0.519 RESID 142 (M): 1.316 0.094 -2.827 0.002 -0.211 0.078 RESID 143 (V): -2.471 -0.101 1.460 2.506 0.506 -0.707 RESID 144 (A): -1.439 -0.034 -0.744 0.860 1.285 1.369 RESID 145 (M): -0.738 0.357 0.989 -1.023 -2.481 -0.064 RESID 146 (L): -0.377 -0.311 -0.163 2.447 -1.152 -0.480 RESID 147 (P): ----- -0.220 -1.106 1.162 0.508 ----- RESID 148 (R): 1.131 0.174 -0.633 0.715 2.502 -0.049 RESID 149 (Q): -7.153 0.589 -0.233 -1.315 0.412 -0.369 RESID 150 (E): -6.055 -0.093 0.387 0.907 1.094 -0.028 RESID 151 (E): -1.971 -0.204 0.526 2.472 1.738 -0.956 RESID 152 (C): 4.734 0.407 -0.281 -4.266 4.851 1.696 RESID 153 (T): 4.721 0.267 0.048 -1.650 2.122 0.453 RESID 154 (V): -5.011 -0.325 -0.186 0.566 -0.378 -1.277 RESID 155 (D): 0.903 0.014 0.420 0.459 0.886 -0.048 RESID 156 (E): 1.135 -0.309 -1.022 1.966 1.902 -0.030 DATA CS_STAT_INFO N RMS: 3.938 ppm Count: 145 Average Difference: -0.012 +/- 3.952 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 147 Average Difference: -0.123 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 143 Average Difference: 0.013 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 151 Average Difference: -1.045 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 144 Average Difference: -1.154 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 145 Average Difference: -0.225 +/- 0.735 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.590 0.210 RESID 4 (P): CA 64.300 64.300 64.679 -0.379 RESID 4 (P): CB 33.000 33.000 31.401 1.599 RESID 5 (D): N 119.400 119.400 122.630 -3.230 RESID 5 (D): HA 4.510 4.510 4.484 0.026 RESID 5 (D): C 177.100 177.100 176.992 0.108 RESID 5 (D): CA 54.800 54.800 56.277 -1.477 RESID 5 (D): CB 42.400 42.400 41.304 1.096 RESID 5 (D): H 8.090 8.090 7.815 0.275 RESID 6 (R): N 124.800 124.800 121.179 3.621 RESID 6 (R): C 177.300 177.300 177.559 -0.259 RESID 6 (R): CA 59.000 59.000 59.081 -0.081 RESID 6 (R): CB 30.500 30.500 30.209 0.291 RESID 6 (R): H 8.590 8.590 7.654 0.936 RESID 7 (S): N 113.800 113.800 113.373 0.427 RESID 7 (S): CA 62.400 62.400 61.142 1.258 RESID 7 (S): CB 63.800 63.800 62.406 1.394 RESID 7 (S): H 8.240 8.240 8.615 -0.375 RESID 8 (E): N 120.200 120.200 119.832 0.368 RESID 8 (E): HA 4.330 4.330 4.056 0.274 RESID 8 (E): C 177.100 177.100 177.501 -0.401 RESID 8 (E): CA 58.700 58.700 58.835 -0.135 RESID 8 (E): CB 30.900 30.900 29.336 1.564 RESID 8 (E): H 8.030 8.030 7.815 0.215 RESID 9 (I): N 112.800 112.800 118.169 -5.369 RESID 9 (I): HA 4.350 4.350 3.695 0.655 RESID 9 (I): C 175.000 175.000 175.047 -0.047 RESID 9 (I): CA 63.400 63.400 60.680 2.720 RESID 9 (I): CB 40.000 40.000 37.333 2.667 RESID 9 (I): H 7.530 7.530 7.039 0.491 RESID 10 (A): N 120.400 120.400 122.328 -1.928 RESID 10 (A): HA 4.070 4.070 4.600 -0.530 RESID 10 (A): C 177.500 177.500 177.022 0.478 RESID 10 (A): CA 54.000 54.000 54.017 -0.017 RESID 10 (A): CB 20.400 20.400 19.127 1.274 RESID 10 (A): H 7.410 7.410 8.141 -0.731 RESID 11 (G): N 108.300 108.300 109.211 -0.911 RESID 11 (G): C 173.700 173.700 173.877 -0.177 RESID 11 (G): CA 45.300 45.300 44.970 0.330 RESID 11 (G): H 8.780 8.780 8.721 0.059 RESID 12 (K): N 122.300 122.300 121.423 0.877 RESID 12 (K): HA 4.830 4.830 5.058 -0.228 RESID 12 (K): C 175.900 175.900 174.312 1.588 RESID 12 (K): CA 58.300 58.300 56.305 1.995 RESID 12 (K): CB 35.000 35.000 34.677 0.323 RESID 12 (K): H 8.740 8.740 7.608 1.132 RESID 13 (W): N 126.000 126.000 126.406 -0.406 RESID 13 (W): HA 4.630 4.630 5.019 -0.389 RESID 13 (W): C 173.300 173.300 174.805 -1.505 RESID 13 (W): CA 57.700 57.700 56.653 1.047 RESID 13 (W): CB 35.400 35.400 32.210 3.190 RESID 13 (W): H 9.440 9.440 9.739 -0.299 RESID 14 (Y): N 118.300 118.300 122.637 -4.337 RESID 14 (Y): HA 5.050 5.050 5.106 -0.056 RESID 14 (Y): C 175.400 175.400 175.270 0.130 RESID 14 (Y): CA 58.800 58.800 56.408 2.392 RESID 14 (Y): CB 41.500 41.500 40.342 1.158 RESID 14 (Y): H 9.370 9.370 9.166 0.204 RESID 15 (V): N 124.200 124.200 123.844 0.356 RESID 15 (V): HA 4.040 4.040 3.440 0.600 RESID 15 (V): C 175.500 175.500 175.304 0.196 RESID 15 (V): CA 62.700 62.700 61.685 1.015 RESID 15 (V): CB 32.400 32.400 31.669 0.731 RESID 15 (V): H 9.000 9.000 8.380 0.620 RESID 16 (V): N 114.600 114.600 122.179 -7.579 RESID 16 (V): HA 4.650 4.650 4.520 0.130 RESID 16 (V): C 175.900 175.900 174.081 1.819 RESID 16 (V): CA 62.200 62.200 60.504 1.696 RESID 16 (V): CB 33.600 33.600 32.589 1.011 RESID 16 (V): H 8.420 8.420 8.294 0.126 RESID 17 (A): N 122.900 122.900 120.933 1.967 RESID 17 (A): HA 5.270 5.270 4.934 0.336 RESID 17 (A): C 174.200 174.200 174.905 -0.705 RESID 17 (A): CA 53.100 53.100 52.156 0.944 RESID 17 (A): CB 24.100 24.100 21.105 2.995 RESID 17 (A): H 7.590 7.590 7.293 0.297 RESID 18 (L): N 118.000 118.000 118.513 -0.513 RESID 18 (L): HA 5.440 5.440 5.807 -0.367 RESID 18 (L): C 176.100 176.100 175.251 0.849 RESID 18 (L): CA 54.000 54.000 52.155 1.845 RESID 18 (L): CB 49.800 49.800 45.590 4.210 RESID 18 (L): H 8.570 8.570 8.175 0.395 RESID 19 (A): N 120.300 120.300 119.655 0.645 RESID 19 (A): HA 5.430 5.430 5.417 0.013 RESID 19 (A): C 174.400 174.400 176.120 -1.720 RESID 19 (A): CA 52.700 52.700 51.481 1.219 RESID 19 (A): CB 23.100 23.100 22.371 0.729 RESID 19 (A): H 8.360 8.360 8.767 -0.407 RESID 20 (S): N 114.200 114.200 116.693 -2.493 RESID 20 (S): HA 3.890 3.890 5.053 -1.163 RESID 20 (S): C 170.700 170.700 172.480 -1.780 RESID 20 (S): CA 57.200 57.200 57.187 0.013 RESID 20 (S): CB 64.200 64.200 64.510 -0.310 RESID 20 (S): H 7.450 7.450 8.822 -1.371 RESID 21 (N): N 117.500 117.500 116.869 0.631 RESID 21 (N): HA 5.220 5.220 4.661 0.559 RESID 21 (N): C 176.500 176.500 175.017 1.483 RESID 21 (N): CA 52.500 52.500 53.267 -0.768 RESID 21 (N): CB 40.300 40.300 40.540 -0.240 RESID 21 (N): H 7.980 7.980 8.628 -0.648 RESID 22 (T): N 112.100 112.100 117.354 -5.254 RESID 22 (T): HA 4.420 4.420 3.851 0.569 RESID 22 (T): C 174.800 174.800 174.748 0.052 RESID 22 (T): CA 63.200 63.200 61.833 1.367 RESID 22 (T): CB 71.800 71.800 68.883 2.917 RESID 22 (T): H 8.140 8.140 7.535 0.605 RESID 23 (E): N 122.700 122.700 129.567 -6.867 RESID 23 (E): HA 4.750 4.750 3.826 0.924 RESID 23 (E): C 178.800 178.800 178.261 0.539 RESID 23 (E): CA 61.300 61.300 59.494 1.806 RESID 23 (E): CB 30.300 30.300 29.044 1.256 RESID 23 (E): H 8.980 8.980 8.451 0.529 RESID 24 (F): N 118.200 118.200 117.865 0.335 RESID 24 (F): HA 3.980 3.980 4.151 -0.171 RESID 24 (F): C 175.900 175.900 177.944 -2.044 RESID 24 (F): CA 62.900 62.900 60.416 2.484 RESID 24 (F): CB 40.700 40.700 37.062 3.638 RESID 24 (F): H 8.610 8.610 6.549 2.061 RESID 25 (F): N 119.000 119.000 116.672 2.328 RESID 25 (F): HA 3.840 3.840 4.492 -0.652 RESID 25 (F): C 176.500 176.500 177.921 -1.421 RESID 25 (F): CA 62.800 62.800 57.731 5.069 RESID 25 (F): CB 40.400 40.400 37.879 2.521 RESID 25 (F): H 7.730 7.730 7.081 0.649 RESID 26 (L): N 115.900 115.900 121.919 -6.019 RESID 26 (L): HA 3.730 3.730 4.073 -0.343 RESID 26 (L): C 179.200 179.200 178.417 0.783 RESID 26 (L): CA 58.700 58.700 57.873 0.827 RESID 26 (L): CB 42.000 42.000 41.794 0.206 RESID 26 (L): H 8.380 8.380 8.776 -0.396 RESID 27 (R): N 116.900 116.900 119.205 -2.305 RESID 27 (R): HA 4.110 4.110 4.003 0.107 RESID 27 (R): C 178.400 178.400 177.872 0.528 RESID 27 (R): CA 59.200 59.200 59.139 0.061 RESID 27 (R): CB 32.100 32.100 30.147 1.953 RESID 27 (R): H 7.720 7.720 8.515 -0.795 RESID 28 (E): N 116.000 116.000 117.672 -1.672 RESID 28 (E): HA 4.360 4.360 4.307 0.053 RESID 28 (E): C 178.200 178.200 179.023 -0.823 RESID 28 (E): CA 56.700 56.700 58.694 -1.994 RESID 28 (E): CB 30.900 30.900 30.113 0.787 RESID 28 (E): H 7.660 7.660 7.669 -0.009 RESID 29 (K): N 120.700 120.700 120.333 0.367 RESID 29 (K): HA 4.140 4.140 4.103 0.037 RESID 29 (K): C 177.900 177.900 178.690 -0.790 RESID 29 (K): CA 59.900 59.900 59.401 0.499 RESID 29 (K): CB 31.400 31.400 32.276 -0.876 RESID 29 (K): H 7.910 7.910 8.660 -0.750 RESID 30 (D): N 118.800 118.800 116.878 1.922 RESID 30 (D): HA 4.390 4.390 4.531 -0.141 RESID 30 (D): C 177.000 177.000 177.445 -0.445 RESID 30 (D): CA 57.200 57.200 56.234 0.966 RESID 30 (D): CB 40.600 40.600 40.639 -0.039 RESID 30 (D): H 8.390 8.390 7.888 0.502 RESID 31 (K): N 118.000 118.000 116.667 1.333 RESID 31 (K): HA 4.390 4.390 4.407 -0.017 RESID 31 (K): C 177.200 177.200 176.719 0.481 RESID 31 (K): CA 57.000 57.000 56.782 0.217 RESID 31 (K): CB 34.200 34.200 33.161 1.039 RESID 31 (K): H 8.110 8.110 8.250 -0.140 RESID 32 (M): N 120.300 120.300 117.669 2.631 RESID 32 (M): HA 4.520 4.520 4.629 -0.109 RESID 32 (M): C 176.200 176.200 175.489 0.711 RESID 32 (M): CA 58.000 58.000 56.063 1.937 RESID 32 (M): CB 33.500 33.500 33.648 -0.148 RESID 32 (M): H 7.240 7.240 7.345 -0.105 RESID 33 (K): N 120.200 120.200 117.491 2.709 RESID 33 (K): HA 4.700 4.700 4.587 0.113 RESID 33 (K): C 173.000 173.000 176.180 -3.180 RESID 33 (K): CA 56.100 56.100 54.072 2.028 RESID 33 (K): CB 39.100 39.100 34.434 4.665 RESID 33 (K): H 8.560 8.560 8.117 0.443 RESID 34 (M): N 118.300 118.300 120.343 -2.043 RESID 34 (M): HA 4.080 4.080 4.208 -0.128 RESID 34 (M): C 173.800 173.800 174.993 -1.193 RESID 34 (M): CA 59.500 59.500 56.884 2.616 RESID 34 (M): CB 35.700 35.700 33.385 2.315 RESID 34 (M): H 8.370 8.370 8.451 -0.081 RESID 35 (A): N 126.000 126.000 126.564 -0.564 RESID 35 (A): HA 5.260 5.260 4.775 0.485 RESID 35 (A): C 176.100 176.100 175.914 0.186 RESID 35 (A): CA 50.600 50.600 50.315 0.285 RESID 35 (A): CB 23.800 23.800 22.323 1.477 RESID 35 (A): H 7.360 7.360 8.123 -0.763 RESID 36 (M): N 117.100 117.100 114.987 2.113 RESID 36 (M): HA 5.280 5.280 5.660 -0.380 RESID 36 (M): C 172.600 172.600 174.695 -2.095 RESID 36 (M): CA 56.100 56.100 52.465 3.635 RESID 36 (M): CB 39.600 39.600 36.381 3.219 RESID 36 (M): H 8.920 8.920 8.906 0.014 RESID 37 (A): N 121.700 121.700 120.264 1.436 RESID 37 (A): HA 5.430 5.430 4.775 0.655 RESID 37 (A): C 175.400 175.400 174.805 0.595 RESID 37 (A): CA 51.200 51.200 51.849 -0.649 RESID 37 (A): CB 24.400 24.400 22.765 1.635 RESID 37 (A): H 8.980 8.980 8.975 0.005 RESID 38 (R): N 120.400 120.400 120.683 -0.283 RESID 38 (R): HA 5.150 5.150 4.924 0.226 RESID 38 (R): C 174.900 174.900 173.913 0.987 RESID 38 (R): CA 55.200 55.200 55.237 -0.037 RESID 38 (R): CB 34.600 34.600 33.856 0.744 RESID 38 (R): H 9.180 9.180 8.020 1.160 RESID 39 (I): N 126.000 126.000 125.369 0.631 RESID 39 (I): HA 4.920 4.920 4.742 0.178 RESID 39 (I): C 175.100 175.100 174.388 0.712 RESID 39 (I): CA 60.200 60.200 58.900 1.300 RESID 39 (I): CB 41.400 41.400 41.097 0.303 RESID 39 (I): H 8.930 8.930 8.550 0.380 RESID 40 (S): N 121.700 121.700 121.951 -0.251 RESID 40 (S): HA 4.630 4.630 4.784 -0.154 RESID 40 (S): CA 57.900 57.900 57.161 0.739 RESID 40 (S): CB 66.300 66.300 65.971 0.330 RESID 40 (S): H 8.780 8.780 8.901 -0.121 RESID 41 (F): N 122.300 122.300 123.978 -1.678 RESID 41 (F): HA 4.650 4.650 4.613 0.037 RESID 41 (F): C 175.900 175.900 175.543 0.357 RESID 41 (F): CA 60.100 60.100 57.880 2.220 RESID 41 (F): CB 40.700 40.700 38.224 2.476 RESID 41 (F): H 9.080 9.080 8.922 0.158 RESID 42 (L): N 125.100 125.100 125.176 -0.076 RESID 42 (L): HA 4.630 4.630 4.264 0.366 RESID 42 (L): C 176.400 176.400 177.473 -1.073 RESID 42 (L): CA 55.500 55.500 55.535 -0.035 RESID 42 (L): CB 43.800 43.800 42.724 1.076 RESID 42 (L): H 8.540 8.540 7.918 0.622 RESID 43 (G): N 108.700 108.700 104.237 4.463 RESID 43 (G): C 173.700 173.700 173.685 0.015 RESID 43 (G): CA 45.900 45.900 44.977 0.923 RESID 43 (G): H 8.310 8.310 7.741 0.569 RESID 44 (E): N 120.300 120.300 120.222 0.078 RESID 44 (E): HA 4.110 4.110 3.790 0.320 RESID 44 (E): C 177.200 177.200 176.720 0.480 RESID 44 (E): CA 59.600 59.600 59.369 0.231 RESID 44 (E): CB 30.800 30.800 29.717 1.083 RESID 44 (E): H 8.900 8.900 8.843 0.057 RESID 45 (D): N 115.200 115.200 115.504 -0.304 RESID 45 (D): HA 4.870 4.870 4.827 0.043 RESID 45 (D): C 174.500 174.500 175.767 -1.267 RESID 45 (D): CA 54.800 54.800 53.849 0.951 RESID 45 (D): CB 42.700 42.700 40.152 2.548 RESID 45 (D): H 8.500 8.500 8.218 0.282 RESID 46 (E): N 117.800 117.800 119.246 -1.446 RESID 46 (E): HA 5.570 5.570 4.980 0.590 RESID 46 (E): C 174.800 174.800 173.557 1.243 RESID 46 (E): CA 56.300 56.300 56.469 -0.169 RESID 46 (E): CB 35.000 35.000 32.825 2.175 RESID 46 (E): H 7.450 7.450 8.351 -0.901 RESID 47 (L): N 124.200 124.200 121.051 3.149 RESID 47 (L): HA 4.880 4.880 5.040 -0.160 RESID 47 (L): C 173.900 173.900 174.232 -0.332 RESID 47 (L): CA 55.300 55.300 52.950 2.349 RESID 47 (L): CB 46.100 46.100 45.754 0.346 RESID 47 (L): H 9.160 9.160 8.644 0.516 RESID 48 (K): N 123.800 123.800 121.759 2.041 RESID 48 (K): HA 4.950 4.950 4.381 0.569 RESID 48 (K): C 174.300 174.300 174.185 0.115 RESID 48 (K): CA 56.000 56.000 55.329 0.671 RESID 48 (K): CB 35.800 35.800 34.718 1.082 RESID 48 (K): H 9.020 9.020 8.471 0.549 RESID 49 (V): N 126.600 126.600 126.447 0.153 RESID 49 (V): HA 4.610 4.610 4.771 -0.161 RESID 49 (V): C 173.800 173.800 173.608 0.192 RESID 49 (V): CA 61.300 61.300 59.536 1.764 RESID 49 (V): CB 35.300 35.300 36.116 -0.816 RESID 49 (V): H 8.920 8.920 7.918 1.002 RESID 50 (S): N 120.900 120.900 122.353 -1.453 RESID 50 (S): HA 4.860 4.860 4.739 0.121 RESID 50 (S): CA 57.300 57.300 56.969 0.331 RESID 50 (S): CB 65.100 65.100 65.366 -0.266 RESID 50 (S): H 8.360 8.360 8.781 -0.421 RESID 51 (Y): N 122.000 122.000 122.733 -0.733 RESID 51 (Y): HA 4.850 4.850 4.688 0.162 RESID 51 (Y): C 176.800 176.800 174.063 2.737 RESID 51 (Y): CA 58.200 58.200 56.848 1.352 RESID 51 (Y): CB 42.600 42.600 40.749 1.851 RESID 51 (Y): H 8.990 8.990 8.349 0.641 RESID 52 (A): N 124.000 124.000 126.157 -2.157 RESID 52 (A): HA 4.870 4.870 4.924 -0.054 RESID 52 (A): C 174.800 174.800 175.018 -0.218 RESID 52 (A): CA 53.000 53.000 50.819 2.181 RESID 52 (A): CB 21.800 21.800 21.165 0.635 RESID 52 (A): H 8.640 8.640 9.341 -0.701 RESID 53 (V): N 124.300 124.300 124.554 -0.254 RESID 53 (V): HA 4.770 4.770 4.604 0.166 RESID 53 (V): C 174.200 174.200 173.854 0.346 RESID 53 (V): CA 59.300 59.300 59.379 -0.079 RESID 53 (V): CB 36.500 36.500 35.140 1.360 RESID 53 (V): H 9.120 9.120 8.328 0.792 RESID 54 (P): HA 4.700 4.700 4.677 0.023 RESID 54 (P): CA 64.700 64.700 61.528 3.172 RESID 54 (P): CB 32.900 32.900 32.301 0.599 RESID 55 (K): N 121.100 121.100 119.618 1.482 RESID 55 (K): HA 4.930 4.930 4.694 0.236 RESID 55 (K): CA 54.600 54.600 54.148 0.452 RESID 55 (K): CB 33.400 33.400 35.233 -1.833 RESID 55 (K): H 8.040 8.040 7.661 0.379 RESID 56 (P): HA 4.280 4.280 4.372 -0.092 RESID 56 (P): C 177.200 177.200 177.410 -0.210 RESID 56 (P): CA 66.400 66.400 64.544 1.856 RESID 56 (P): CB 32.300 32.300 32.309 -0.009 RESID 57 (N): N 114.200 114.200 117.605 -3.405 RESID 57 (N): HA 4.720 4.720 4.658 0.062 RESID 57 (N): C 174.900 174.900 175.382 -0.482 RESID 57 (N): CA 54.000 54.000 53.396 0.604 RESID 57 (N): CB 39.300 39.300 38.836 0.465 RESID 57 (N): H 8.370 8.370 8.259 0.111 RESID 58 (G): N 106.500 106.500 106.788 -0.288 RESID 58 (G): C 172.000 172.000 173.280 -1.280 RESID 58 (G): CA 47.000 47.000 44.553 2.447 RESID 58 (G): H 7.810 7.810 7.537 0.273 RESID 60 (R): N 132.300 132.300 124.528 7.772 RESID 60 (R): HA 4.580 4.580 4.670 -0.090 RESID 60 (R): C 174.000 174.000 174.080 -0.080 RESID 60 (R): CA 56.500 56.500 55.808 0.692 RESID 60 (R): CB 32.400 32.400 32.530 -0.130 RESID 60 (R): H 9.120 9.120 8.673 0.447 RESID 61 (K): N 126.200 126.200 126.898 -0.698 RESID 61 (K): HA 5.520 5.520 5.331 0.189 RESID 61 (K): C 175.900 175.900 175.087 0.813 RESID 61 (K): CA 56.100 56.100 55.102 0.998 RESID 61 (K): CB 36.100 36.100 35.127 0.973 RESID 61 (K): H 8.500 8.500 8.465 0.035 RESID 62 (W): N 121.900 121.900 125.232 -3.332 RESID 62 (W): HA 4.860 4.860 4.941 -0.081 RESID 62 (W): C 171.900 171.900 173.573 -1.673 RESID 62 (W): CA 57.700 57.700 56.416 1.284 RESID 62 (W): CB 31.300 31.300 30.333 0.967 RESID 62 (W): H 8.070 8.070 8.926 -0.856 RESID 63 (E): N 117.100 117.100 118.917 -1.817 RESID 63 (E): HA 5.610 5.610 3.975 1.635 RESID 63 (E): C 175.500 175.500 174.170 1.330 RESID 63 (E): CA 55.200 55.200 54.424 0.776 RESID 63 (E): CB 35.100 35.100 31.823 3.277 RESID 63 (E): H 8.450 8.450 8.063 0.387 RESID 64 (T): N 117.400 117.400 115.952 1.448 RESID 64 (T): HA 4.600 4.600 4.156 0.444 RESID 64 (T): C 171.800 171.800 172.650 -0.850 RESID 64 (T): CA 63.000 63.000 61.255 1.745 RESID 64 (T): CB 72.700 72.700 72.382 0.318 RESID 64 (T): H 8.980 8.980 7.864 1.116 RESID 65 (T): N 119.100 119.100 118.639 0.461 RESID 65 (T): HA 5.260 5.260 4.410 0.851 RESID 65 (T): C 173.700 173.700 173.498 0.202 RESID 65 (T): CA 62.300 62.300 61.644 0.656 RESID 65 (T): CB 71.100 71.100 70.617 0.483 RESID 65 (T): H 8.380 8.380 8.194 0.186 RESID 66 (F): N 123.400 123.400 125.495 -2.095 RESID 66 (F): HA 4.830 4.830 4.776 0.054 RESID 66 (F): C 174.200 174.200 174.688 -0.488 RESID 66 (F): CA 58.100 58.100 54.358 3.742 RESID 66 (F): CB 45.600 45.600 39.916 5.684 RESID 66 (F): H 9.590 9.590 8.772 0.818 RESID 67 (K): N 119.700 119.700 122.497 -2.797 RESID 67 (K): HA 5.520 5.520 4.864 0.656 RESID 67 (K): C 176.500 176.500 176.390 0.110 RESID 67 (K): CA 55.500 55.500 54.837 0.663 RESID 67 (K): CB 37.300 37.300 36.128 1.172 RESID 67 (K): H 8.880 8.880 8.287 0.593 RESID 68 (K): N 129.100 129.100 120.681 8.419 RESID 68 (K): HA 4.880 4.880 4.010 0.870 RESID 68 (K): C 177.400 177.400 175.161 2.239 RESID 68 (K): CA 58.700 58.700 57.363 1.337 RESID 68 (K): CB 35.300 35.300 31.661 3.639 RESID 68 (K): H 8.850 8.850 8.644 0.206 RESID 69 (T): N 118.500 118.500 112.903 5.597 RESID 69 (T): HA 4.710 4.710 4.895 -0.185 RESID 69 (T): C 174.600 174.600 174.355 0.245 RESID 69 (T): CA 61.900 61.900 61.100 0.800 RESID 69 (T): CB 70.800 70.800 68.565 2.235 RESID 69 (T): H 8.720 8.720 7.911 0.809 RESID 70 (S): N 111.800 111.800 117.757 -5.957 RESID 70 (S): HA 4.420 4.420 4.856 -0.436 RESID 70 (S): C 174.500 174.500 174.811 -0.311 RESID 70 (S): CA 59.300 59.300 57.703 1.597 RESID 70 (S): CB 64.400 64.400 64.679 -0.279 RESID 70 (S): H 8.350 8.350 8.067 0.283 RESID 71 (D): N 121.100 121.100 124.744 -3.644 RESID 71 (D): HA 4.380 4.380 4.340 0.040 RESID 71 (D): C 175.600 175.600 176.412 -0.812 RESID 71 (D): CA 56.100 56.100 57.130 -1.030 RESID 71 (D): CB 43.000 43.000 40.892 2.108 RESID 71 (D): H 7.960 7.960 8.673 -0.713 RESID 72 (D): N 121.000 121.000 120.495 0.505 RESID 72 (D): HA 4.450 4.450 4.654 -0.204 RESID 72 (D): C 175.900 175.900 176.592 -0.692 RESID 72 (D): CA 56.100 56.100 54.051 2.049 RESID 72 (D): CB 42.100 42.100 38.791 3.309 RESID 72 (D): H 8.500 8.500 8.372 0.128 RESID 73 (G): N 109.100 109.100 112.405 -3.305 RESID 73 (G): C 172.800 172.800 173.970 -1.170 RESID 73 (G): CA 45.500 45.500 45.996 -0.496 RESID 73 (G): H 8.200 8.200 7.960 0.240 RESID 74 (E): N 123.300 123.300 124.929 -1.629 RESID 74 (E): HA 4.770 4.770 4.794 -0.024 RESID 74 (E): C 173.600 173.600 174.654 -1.054 RESID 74 (E): CA 55.400 55.400 55.413 -0.013 RESID 74 (E): CB 30.600 30.600 30.775 -0.175 RESID 74 (E): H 8.780 8.780 8.114 0.666 RESID 75 (V): N 123.500 123.500 122.361 1.139 RESID 75 (V): HA 5.040 5.040 4.591 0.449 RESID 75 (V): C 174.100 174.100 174.012 0.088 RESID 75 (V): CA 62.500 62.500 60.303 2.197 RESID 75 (V): CB 34.000 34.000 35.712 -1.712 RESID 75 (V): H 7.870 7.870 8.353 -0.483 RESID 76 (Y): N 125.000 125.000 124.445 0.555 RESID 76 (Y): HA 5.240 5.240 4.734 0.506 RESID 76 (Y): C 174.300 174.300 173.027 1.273 RESID 76 (Y): CA 57.800 57.800 56.210 1.590 RESID 76 (Y): CB 43.700 43.700 41.230 2.470 RESID 76 (Y): H 9.360 9.360 8.711 0.649 RESID 77 (Y): N 120.500 120.500 127.390 -6.890 RESID 77 (Y): HA 5.880 5.880 4.103 1.777 RESID 77 (Y): C 174.600 174.600 173.452 1.148 RESID 77 (Y): CA 58.000 58.000 56.510 1.490 RESID 77 (Y): CB 44.600 44.600 41.727 2.873 RESID 77 (Y): H 9.480 9.480 8.231 1.249 RESID 78 (S): N 125.100 125.100 122.012 3.088 RESID 78 (S): HA 4.830 4.830 4.737 0.093 RESID 78 (S): C 174.300 174.300 173.567 0.733 RESID 78 (S): CA 55.600 55.600 56.408 -0.808 RESID 78 (S): CB 64.400 64.400 63.828 0.572 RESID 78 (S): H 8.570 8.570 7.667 0.903 RESID 79 (E): N 130.000 130.000 126.559 3.441 RESID 79 (E): HA 3.980 3.980 3.753 0.227 RESID 79 (E): C 178.600 178.600 176.860 1.740 RESID 79 (E): CA 60.100 60.100 59.710 0.390 RESID 79 (E): CB 30.500 30.500 29.729 0.771 RESID 79 (E): H 8.670 8.670 8.574 0.096 RESID 80 (E): N 118.900 118.900 119.198 -0.298 RESID 80 (E): HA 4.000 4.000 4.085 -0.085 RESID 80 (E): C 177.700 177.700 177.769 -0.069 RESID 80 (E): CA 60.000 60.000 59.017 0.983 RESID 80 (E): CB 30.500 30.500 28.912 1.588 RESID 80 (E): H 8.560 8.560 8.466 0.094 RESID 81 (A): N 117.600 117.600 119.781 -2.181 RESID 81 (A): HA 4.390 4.390 4.408 -0.018 RESID 81 (A): C 176.000 176.000 176.896 -0.896 RESID 81 (A): CA 52.400 52.400 51.303 1.097 RESID 81 (A): CB 20.600 20.600 18.319 2.281 RESID 81 (A): H 7.410 7.410 8.013 -0.603 RESID 82 (K): N 118.300 118.300 116.868 1.432 RESID 82 (K): HA 3.870 3.870 3.785 0.085 RESID 82 (K): C 175.100 175.100 174.469 0.631 RESID 82 (K): CA 57.200 57.200 57.230 -0.030 RESID 82 (K): CB 30.300 30.300 29.729 0.571 RESID 82 (K): H 7.830 7.830 7.872 -0.042 RESID 83 (K): N 118.400 118.400 118.786 -0.386 RESID 83 (K): HA 5.440 5.440 4.810 0.630 RESID 83 (K): C 172.400 172.400 173.993 -1.593 RESID 83 (K): CA 55.500 55.500 55.252 0.248 RESID 83 (K): CB 40.100 40.100 36.800 3.300 RESID 83 (K): H 7.150 7.150 7.189 -0.039 RESID 84 (K): N 130.000 130.000 124.874 5.126 RESID 84 (K): HA 5.680 5.680 3.985 1.695 RESID 84 (K): C 174.900 174.900 173.996 0.904 RESID 84 (K): CA 55.700 55.700 54.012 1.688 RESID 84 (K): CB 38.000 38.000 36.368 1.632 RESID 84 (K): H 9.540 9.540 8.293 1.247 RESID 85 (V): N 121.100 121.100 116.658 4.442 RESID 85 (V): HA 4.980 4.980 5.130 -0.150 RESID 85 (V): C 173.000 173.000 174.076 -1.076 RESID 85 (V): CA 61.400 61.400 59.645 1.755 RESID 85 (V): CB 36.700 36.700 35.610 1.090 RESID 85 (V): H 9.510 9.510 7.879 1.631 RESID 86 (E): N 123.700 123.700 127.510 -3.810 RESID 86 (E): HA 5.320 5.320 4.827 0.493 RESID 86 (E): C 175.800 175.800 175.104 0.696 RESID 86 (E): CA 54.700 54.700 54.099 0.602 RESID 86 (E): CB 34.200 34.200 33.791 0.409 RESID 86 (E): H 8.830 8.830 8.649 0.181 RESID 87 (V): N 125.400 125.400 128.550 -3.150 RESID 87 (V): HA 4.170 4.170 4.046 0.124 RESID 87 (V): C 176.000 176.000 174.551 1.449 RESID 87 (V): CA 63.500 63.500 63.984 -0.485 RESID 87 (V): CB 32.000 32.000 31.487 0.513 RESID 87 (V): H 8.760 8.760 8.459 0.301 RESID 88 (L): N 128.000 128.000 128.691 -0.691 RESID 88 (L): HA 4.390 4.390 4.615 -0.225 RESID 88 (L): C 177.200 177.200 176.871 0.329 RESID 88 (L): CA 57.000 57.000 55.342 1.659 RESID 88 (L): CB 44.200 44.200 42.861 1.339 RESID 88 (L): H 8.990 8.990 8.267 0.723 RESID 89 (D): N 113.900 113.900 116.843 -2.943 RESID 89 (D): HA 4.780 4.780 4.709 0.071 RESID 89 (D): C 173.900 173.900 174.090 -0.190 RESID 89 (D): CA 55.900 55.900 54.707 1.193 RESID 89 (D): CB 46.600 46.600 44.394 2.206 RESID 89 (D): H 7.140 7.140 8.126 -0.986 RESID 90 (T): N 119.500 119.500 118.912 0.588 RESID 90 (T): HA 3.800 3.800 4.346 -0.546 RESID 90 (T): C 169.800 169.800 172.207 -2.407 RESID 90 (T): CA 61.500 61.500 62.207 -0.707 RESID 90 (T): CB 69.200 69.200 70.783 -1.583 RESID 90 (T): H 8.070 8.070 8.366 -0.296 RESID 91 (D): N 122.400 122.400 125.739 -3.339 RESID 91 (D): HA 4.850 4.850 4.468 0.382 RESID 91 (D): C 176.800 176.800 175.639 1.161 RESID 91 (D): CA 53.900 53.900 53.112 0.788 RESID 91 (D): CB 41.900 41.900 42.713 -0.813 RESID 91 (D): H 6.790 6.790 8.092 -1.302 RESID 92 (Y): N 115.100 115.100 115.776 -0.676 RESID 92 (Y): HA 3.510 3.510 3.819 -0.309 RESID 92 (Y): C 173.900 173.900 175.590 -1.690 RESID 92 (Y): CA 62.300 62.300 58.422 3.878 RESID 92 (Y): CB 36.600 36.600 35.526 1.074 RESID 92 (Y): H 9.420 9.420 7.329 2.091 RESID 93 (K): N 112.300 112.300 118.733 -6.433 RESID 93 (K): HA 4.670 4.670 4.037 0.633 RESID 93 (K): C 175.600 175.600 176.499 -0.899 RESID 93 (K): CA 59.500 59.500 58.383 1.117 RESID 93 (K): CB 37.800 37.800 32.701 5.099 RESID 93 (K): H 8.080 8.080 8.124 -0.044 RESID 94 (S): N 120.300 120.300 107.981 12.319 RESID 94 (S): HA 4.820 4.820 4.537 0.283 RESID 94 (S): CA 61.200 61.200 58.699 2.502 RESID 94 (S): CB 68.800 68.800 65.774 3.026 RESID 94 (S): H 11.420 11.420 7.640 3.780 RESID 95 (Y): N 122.700 122.700 116.508 6.192 RESID 95 (Y): HA 6.150 6.150 5.170 0.980 RESID 95 (Y): C 173.500 173.500 172.857 0.643 RESID 95 (Y): CA 58.600 58.600 57.283 1.317 RESID 95 (Y): CB 42.600 42.600 39.786 2.814 RESID 95 (Y): H 8.490 8.490 7.088 1.402 RESID 96 (A): N 120.900 120.900 120.331 0.569 RESID 96 (A): HA 4.550 4.550 4.743 -0.193 RESID 96 (A): C 174.700 174.700 174.977 -0.277 RESID 96 (A): CA 53.500 53.500 51.690 1.810 RESID 96 (A): CB 23.700 23.700 22.454 1.246 RESID 96 (A): H 9.010 9.010 8.290 0.720 RESID 97 (V): N 121.700 121.700 122.829 -1.129 RESID 97 (V): HA 5.020 5.020 5.505 -0.485 RESID 97 (V): C 174.300 174.300 174.437 -0.137 RESID 97 (V): CA 63.200 63.200 60.153 3.047 RESID 97 (V): CB 33.600 33.600 34.359 -0.759 RESID 97 (V): H 9.310 9.310 9.005 0.305 RESID 98 (I): N 129.600 129.600 125.297 4.303 RESID 98 (I): HA 5.050 5.050 4.760 0.290 RESID 98 (I): C 174.000 174.000 173.338 0.662 RESID 98 (I): CA 59.200 59.200 59.030 0.170 RESID 98 (I): CB 42.700 42.700 42.472 0.228 RESID 98 (I): H 9.550 9.550 8.355 1.195 RESID 99 (Y): N 128.100 128.100 129.456 -1.356 RESID 99 (Y): HA 5.260 5.260 4.857 0.403 RESID 99 (Y): C 173.700 173.700 173.525 0.175 RESID 99 (Y): CA 57.700 57.700 56.970 0.730 RESID 99 (Y): CB 42.200 42.200 39.550 2.650 RESID 99 (Y): H 9.550 9.550 8.334 1.216 RESID 100 (A): N 134.400 134.400 131.425 2.975 RESID 100 (A): HA 5.720 5.720 5.003 0.717 RESID 100 (A): C 175.500 175.500 175.288 0.212 RESID 100 (A): CA 51.400 51.400 49.952 1.448 RESID 100 (A): CB 24.900 24.900 21.871 3.029 RESID 100 (A): H 9.610 9.610 8.759 0.851 RESID 101 (T): N 116.200 116.200 117.779 -1.579 RESID 101 (T): HA 5.450 5.450 4.769 0.681 RESID 101 (T): C 173.600 173.600 172.653 0.947 RESID 101 (T): CA 62.000 62.000 60.884 1.116 RESID 101 (T): CB 73.100 73.100 70.796 2.304 RESID 101 (T): H 9.430 9.430 8.303 1.127 RESID 102 (R): N 125.700 125.700 129.056 -3.356 RESID 102 (R): HA 5.210 5.210 4.764 0.446 RESID 102 (R): C 173.900 173.900 173.632 0.268 RESID 102 (R): CA 55.500 55.500 54.922 0.578 RESID 102 (R): CB 36.100 36.100 33.520 2.580 RESID 102 (R): H 8.970 8.970 8.151 0.819 RESID 103 (V): N 122.100 122.100 126.031 -3.931 RESID 103 (V): HA 4.770 4.770 4.445 0.325 RESID 103 (V): C 175.700 175.700 174.429 1.271 RESID 103 (V): CA 62.400 62.400 61.026 1.374 RESID 103 (V): CB 33.400 33.400 33.725 -0.325 RESID 103 (V): H 7.870 7.870 8.020 -0.150 RESID 104 (K): N 130.100 130.100 127.629 2.471 RESID 104 (K): HA 4.460 4.460 4.533 -0.073 RESID 104 (K): C 175.400 175.400 175.877 -0.477 RESID 104 (K): CA 56.000 56.000 54.473 1.527 RESID 104 (K): CB 36.400 36.400 35.477 0.923 RESID 104 (K): H 8.980 8.980 8.596 0.384 RESID 106 (G): N 136.200 136.200 114.348 21.852 RESID 106 (G): CA 46.400 46.400 44.984 1.416 RESID 106 (G): H 8.330 8.330 8.667 -0.337 RESID 107 (R): N 121.300 121.300 120.782 0.518 RESID 107 (R): HA 4.670 4.670 4.688 -0.018 RESID 107 (R): C 174.500 174.500 174.480 0.020 RESID 107 (R): CA 55.400 55.400 54.904 0.496 RESID 107 (R): CB 33.200 33.200 33.416 -0.215 RESID 107 (R): H 7.880 7.880 8.060 -0.180 RESID 108 (T): N 118.800 118.800 117.133 1.667 RESID 108 (T): HA 4.490 4.490 4.530 -0.040 RESID 108 (T): C 173.400 173.400 173.375 0.025 RESID 108 (T): CA 64.100 64.100 61.464 2.636 RESID 108 (T): CB 69.800 69.800 70.372 -0.572 RESID 108 (T): H 8.650 8.650 8.294 0.356 RESID 109 (L): N 128.900 128.900 124.147 4.753 RESID 109 (L): HA 4.730 4.730 4.444 0.286 RESID 109 (L): C 175.700 175.700 173.563 2.137 RESID 109 (L): CA 54.300 54.300 54.065 0.235 RESID 109 (L): CB 46.500 46.500 46.027 0.473 RESID 109 (L): H 9.220 9.220 7.905 1.315 RESID 110 (H): N 116.200 116.200 120.647 -4.447 RESID 110 (H): HA 6.040 6.040 5.155 0.885 RESID 110 (H): C 175.300 175.300 174.344 0.956 RESID 110 (H): CA 55.300 55.300 54.929 0.371 RESID 110 (H): CB 34.500 34.500 33.540 0.960 RESID 110 (H): H 8.490 8.490 8.668 -0.178 RESID 111 (M): N 123.400 123.400 116.720 6.680 RESID 111 (M): HA 4.550 4.550 4.982 -0.432 RESID 111 (M): C 174.000 174.000 173.588 0.412 RESID 111 (M): CA 56.600 56.600 54.932 1.668 RESID 111 (M): CB 37.800 37.800 37.110 0.690 RESID 111 (M): H 9.090 9.090 9.037 0.053 RESID 112 (M): N 122.900 122.900 121.072 1.828 RESID 112 (M): HA 5.670 5.670 5.371 0.299 RESID 112 (M): C 175.400 175.400 174.721 0.679 RESID 112 (M): CA 55.100 55.100 53.864 1.236 RESID 112 (M): CB 37.200 37.200 36.464 0.736 RESID 112 (M): H 9.120 9.120 8.338 0.782 RESID 113 (R): N 119.500 119.500 122.616 -3.116 RESID 113 (R): HA 5.050 5.050 5.101 -0.051 RESID 113 (R): C 173.800 173.800 174.331 -0.531 RESID 113 (R): CA 56.000 56.000 54.893 1.107 RESID 113 (R): CB 38.600 38.600 33.805 4.795 RESID 113 (R): H 9.390 9.390 8.555 0.835 RESID 114 (L): N 124.400 124.400 125.175 -0.775 RESID 114 (L): HA 5.030 5.030 5.245 -0.215 RESID 114 (L): C 174.200 174.200 174.454 -0.254 RESID 114 (L): CA 54.100 54.100 53.181 0.919 RESID 114 (L): CB 43.900 43.900 43.849 0.051 RESID 114 (L): H 8.020 8.020 8.869 -0.849 RESID 115 (Y): N 126.000 126.000 126.001 -0.001 RESID 115 (Y): HA 5.800 5.800 5.552 0.248 RESID 115 (Y): C 176.500 176.500 175.882 0.618 RESID 115 (Y): CA 58.000 58.000 56.651 1.349 RESID 115 (Y): CB 42.900 42.900 41.828 1.072 RESID 115 (Y): H 9.540 9.540 9.360 0.180 RESID 116 (S): N 113.200 113.200 114.961 -1.761 RESID 116 (S): HA 5.840 5.840 5.175 0.665 RESID 116 (S): C 175.400 175.400 174.561 0.839 RESID 116 (S): CA 56.600 56.600 55.703 0.896 RESID 116 (S): CB 67.700 67.700 65.251 2.448 RESID 116 (S): H 9.930 9.930 8.285 1.645 RESID 117 (R): N 130.500 130.500 125.654 4.846 RESID 117 (R): HA 3.680 3.680 4.176 -0.496 RESID 117 (R): C 175.400 175.400 176.408 -1.008 RESID 117 (R): CA 58.300 58.300 56.512 1.788 RESID 117 (R): CB 32.500 32.500 30.584 1.916 RESID 117 (R): H 8.350 8.350 8.323 0.027 RESID 118 (S): N 111.300 111.300 111.652 -0.352 RESID 118 (S): HA 4.990 4.990 4.729 0.261 RESID 118 (S): C 173.400 173.400 172.343 1.057 RESID 118 (S): CA 54.800 54.800 54.934 -0.135 RESID 118 (S): CB 65.800 65.800 64.856 0.944 RESID 118 (S): H 7.980 7.980 7.485 0.495 RESID 119 (P): HA 3.970 3.970 4.472 -0.502 RESID 119 (P): C 175.500 175.500 176.858 -1.358 RESID 119 (P): CA 65.100 65.100 64.438 0.662 RESID 119 (P): CB 32.200 32.200 32.144 0.056 RESID 120 (E): N 117.500 117.500 116.970 0.530 RESID 120 (E): HA 4.260 4.260 4.452 -0.192 RESID 120 (E): C 174.500 174.500 175.422 -0.922 RESID 120 (E): CA 55.800 55.800 55.899 -0.099 RESID 120 (E): CB 29.700 29.700 31.063 -1.363 RESID 120 (E): H 7.410 7.410 7.531 -0.121 RESID 121 (V): N 124.900 124.900 119.213 5.687 RESID 121 (V): HA 4.140 4.140 4.238 -0.098 RESID 121 (V): C 174.400 174.400 175.741 -1.341 RESID 121 (V): CA 61.700 61.700 61.393 0.307 RESID 121 (V): CB 34.100 34.100 33.266 0.834 RESID 121 (V): H 7.900 7.900 8.380 -0.480 RESID 122 (S): N 124.500 124.500 123.821 0.679 RESID 122 (S): HA 4.750 4.750 4.839 -0.089 RESID 122 (S): CA 57.300 57.300 55.251 2.049 RESID 122 (S): CB 64.500 64.500 64.352 0.148 RESID 122 (S): H 8.680 8.680 8.442 0.238 RESID 123 (P): C 175.600 175.600 177.334 -1.734 RESID 123 (P): CA 65.900 65.900 65.494 0.406 RESID 124 (A): N 120.100 120.100 118.608 1.492 RESID 124 (A): HA 4.070 4.070 4.163 -0.093 RESID 124 (A): C 179.900 179.900 179.118 0.782 RESID 124 (A): CA 55.800 55.800 54.479 1.321 RESID 124 (A): CB 19.100 19.100 18.148 0.952 RESID 124 (A): H 8.030 8.030 7.530 0.500 RESID 125 (A): N 121.100 121.100 121.776 -0.676 RESID 125 (A): HA 3.430 3.430 3.104 0.326 RESID 125 (A): C 179.200 179.200 179.502 -0.302 RESID 125 (A): CA 55.600 55.600 54.610 0.990 RESID 125 (A): CB 19.200 19.200 18.331 0.869 RESID 125 (A): H 7.510 7.510 8.286 -0.776 RESID 126 (T): N 113.200 113.200 114.397 -1.197 RESID 126 (T): HA 4.150 4.150 4.141 0.009 RESID 126 (T): C 176.100 176.100 176.395 -0.295 RESID 126 (T): CA 68.900 68.900 66.893 2.007 RESID 126 (T): CB 67.700 67.700 68.621 -0.921 RESID 126 (T): H 7.820 7.820 7.729 0.091 RESID 127 (A): N 123.100 123.100 124.948 -1.848 RESID 127 (A): HA 4.080 4.080 4.190 -0.110 RESID 127 (A): C 181.100 181.100 179.216 1.884 RESID 127 (A): CA 56.200 56.200 54.863 1.337 RESID 127 (A): CB 18.700 18.700 18.240 0.460 RESID 127 (A): H 7.900 7.900 7.498 0.402 RESID 128 (I): N 120.900 120.900 119.695 1.205 RESID 128 (I): HA 3.740 3.740 3.801 -0.061 RESID 128 (I): C 177.300 177.300 177.138 0.162 RESID 128 (I): CA 65.600 65.600 63.447 2.154 RESID 128 (I): CB 39.400 39.400 36.792 2.608 RESID 128 (I): H 7.640 7.640 8.318 -0.678 RESID 129 (F): N 120.300 120.300 120.524 -0.224 RESID 129 (F): HA 4.010 4.010 4.121 -0.111 RESID 129 (F): C 176.100 176.100 177.145 -1.045 RESID 129 (F): CA 63.300 63.300 61.231 2.069 RESID 129 (F): CB 40.900 40.900 38.751 2.149 RESID 129 (F): H 8.250 8.250 7.644 0.606 RESID 130 (R): N 116.300 116.300 119.503 -3.203 RESID 130 (R): HA 3.560 3.560 3.620 -0.060 RESID 130 (R): C 179.400 179.400 178.221 1.179 RESID 130 (R): CA 61.100 61.100 59.163 1.937 RESID 130 (R): CB 30.600 30.600 30.049 0.551 RESID 130 (R): H 8.650 8.650 8.001 0.649 RESID 131 (K): N 122.200 122.200 120.815 1.385 RESID 131 (K): HA 4.030 4.030 3.973 0.057 RESID 131 (K): C 179.300 179.300 178.934 0.366 RESID 131 (K): CA 60.500 60.500 59.689 0.811 RESID 131 (K): CB 33.200 33.200 32.234 0.966 RESID 131 (K): H 8.020 8.020 8.005 0.015 RESID 132 (L): N 120.300 120.300 119.047 1.253 RESID 132 (L): HA 3.930 3.930 4.080 -0.150 RESID 132 (L): C 179.600 179.600 179.142 0.458 RESID 132 (L): CA 58.600 58.600 57.936 0.664 RESID 132 (L): CB 42.500 42.500 41.221 1.279 RESID 132 (L): H 8.450 8.450 7.755 0.695 RESID 133 (A): N 122.400 122.400 120.202 2.198 RESID 133 (A): HA 3.970 3.970 3.705 0.265 RESID 133 (A): C 180.400 180.400 179.833 0.567 RESID 133 (A): CA 56.000 56.000 54.761 1.238 RESID 133 (A): CB 16.900 16.900 17.956 -1.056 RESID 133 (A): H 8.750 8.750 7.753 0.997 RESID 134 (G): N 107.400 107.400 106.865 0.535 RESID 134 (G): C 178.200 178.200 176.876 1.324 RESID 134 (G): CA 48.100 48.100 46.615 1.484 RESID 134 (G): H 8.130 8.130 8.297 -0.167 RESID 135 (E): N 121.900 121.900 121.538 0.362 RESID 135 (E): HA 4.050 4.050 4.065 -0.015 RESID 135 (E): C 177.400 177.400 177.983 -0.583 RESID 135 (E): CA 59.300 59.300 58.712 0.588 RESID 135 (E): CB 30.400 30.400 29.672 0.728 RESID 135 (E): H 7.730 7.730 7.852 -0.122 RESID 136 (R): N 118.000 118.000 116.272 1.728 RESID 136 (R): HA 4.150 4.150 4.417 -0.267 RESID 136 (R): C 173.500 173.500 175.066 -1.566 RESID 136 (R): CA 55.800 55.800 54.970 0.830 RESID 136 (R): CB 28.900 28.900 29.507 -0.607 RESID 136 (R): H 7.130 7.130 7.238 -0.108 RESID 137 (N): N 109.600 109.600 114.977 -5.377 RESID 137 (N): HA 4.150 4.150 4.365 -0.215 RESID 137 (N): C 174.200 174.200 174.174 0.026 RESID 137 (N): CA 56.000 56.000 54.257 1.743 RESID 137 (N): CB 37.200 37.200 36.825 0.375 RESID 137 (N): H 7.560 7.560 8.338 -0.778 RESID 138 (Y): N 118.600 118.600 118.085 0.515 RESID 138 (Y): HA 5.290 5.290 4.613 0.677 RESID 138 (Y): C 175.900 175.900 176.348 -0.448 RESID 138 (Y): CA 57.700 57.700 56.984 0.716 RESID 138 (Y): CB 37.600 37.600 38.979 -1.379 RESID 138 (Y): H 8.020 8.020 8.002 0.018 RESID 139 (T): N 115.000 115.000 115.186 -0.186 RESID 139 (T): HA 4.420 4.420 4.345 0.075 RESID 139 (T): C 175.500 175.500 175.845 -0.345 RESID 139 (T): CA 61.400 61.400 60.077 1.323 RESID 139 (T): CB 71.400 71.400 71.357 0.043 RESID 139 (T): H 7.740 7.740 7.755 -0.015 RESID 140 (D): N 117.900 117.900 124.712 -6.812 RESID 140 (D): HA 4.260 4.260 4.233 0.027 RESID 140 (D): C 178.400 178.400 177.872 0.528 RESID 140 (D): CA 59.000 59.000 57.365 1.635 RESID 140 (D): CB 41.800 41.800 39.901 1.899 RESID 140 (D): H 8.630 8.630 8.913 -0.283 RESID 141 (E): N 116.800 116.800 118.509 -1.709 RESID 141 (E): HA 4.270 4.270 4.081 0.189 RESID 141 (E): C 176.200 176.200 177.684 -1.484 RESID 141 (E): CA 59.100 59.100 58.302 0.798 RESID 141 (E): CB 30.100 30.100 28.742 1.358 RESID 141 (E): H 8.500 8.500 8.009 0.491 RESID 142 (M): N 117.400 117.400 116.128 1.272 RESID 142 (M): HA 4.490 4.490 4.392 0.098 RESID 142 (M): C 172.900 172.900 175.728 -2.828 RESID 142 (M): CA 57.100 57.100 57.179 -0.079 RESID 142 (M): CB 33.400 33.400 33.616 -0.216 RESID 142 (M): H 7.960 7.960 7.878 0.082 RESID 143 (V): N 116.800 116.800 119.097 -2.297 RESID 143 (V): HA 4.790 4.790 4.836 -0.046 RESID 143 (V): C 175.600 175.600 174.116 1.484 RESID 143 (V): CA 62.200 62.200 59.777 2.423 RESID 143 (V): CB 34.500 34.500 34.012 0.488 RESID 143 (V): H 7.120 7.120 7.832 -0.712 RESID 144 (A): N 131.000 131.000 132.407 -1.407 RESID 144 (A): HA 4.810 4.810 4.873 -0.063 RESID 144 (A): C 175.800 175.800 176.518 -0.718 RESID 144 (A): CA 51.500 51.500 50.678 0.822 RESID 144 (A): CB 22.600 22.600 21.339 1.261 RESID 144 (A): H 9.600 9.600 8.212 1.388 RESID 145 (M): N 122.400 122.400 123.043 -0.643 RESID 145 (M): HA 4.890 4.890 4.523 0.367 RESID 145 (M): C 176.900 176.900 175.744 1.156 RESID 145 (M): CA 54.000 54.000 55.352 -1.352 RESID 145 (M): CB 30.100 30.100 32.948 -2.848 RESID 145 (M): H 8.630 8.630 8.700 -0.070 RESID 146 (L): N 125.400 125.400 124.844 0.556 RESID 146 (L): HA 4.540 4.540 4.854 -0.314 RESID 146 (L): C 174.500 174.500 174.589 -0.089 RESID 146 (L): CA 53.900 53.900 51.502 2.398 RESID 146 (L): CB 42.800 42.800 44.255 -1.455 RESID 146 (L): H 7.880 7.880 8.578 -0.698 RESID 147 (P): HA 4.580 4.580 4.813 -0.233 RESID 147 (P): C 176.200 176.200 177.166 -0.966 RESID 147 (P): CA 63.300 63.300 62.063 1.237 RESID 147 (P): CB 33.600 33.600 33.171 0.429 RESID 148 (R): N 120.700 120.700 118.265 2.435 RESID 148 (R): HA 4.270 4.270 4.084 0.186 RESID 148 (R): C 175.500 175.500 175.638 -0.138 RESID 148 (R): CA 58.300 58.300 57.323 0.977 RESID 148 (R): CB 32.400 32.400 29.936 2.464 RESID 148 (R): H 8.540 8.540 8.595 -0.055 RESID 149 (Q): N 115.000 115.000 121.237 -6.237 RESID 149 (Q): HA 4.720 4.720 4.135 0.585 RESID 149 (Q): C 174.300 174.300 174.695 -0.395 RESID 149 (Q): CA 55.900 55.900 57.401 -1.501 RESID 149 (Q): CB 29.700 29.700 28.971 0.729 RESID 149 (Q): H 7.770 7.770 8.238 -0.468 RESID 150 (E): N 117.800 117.800 122.451 -4.651 RESID 150 (E): HA 4.470 4.470 4.503 -0.033 RESID 150 (E): C 175.800 175.800 175.492 0.308 RESID 150 (E): CA 56.300 56.300 55.213 1.087 RESID 150 (E): CB 32.400 32.400 31.503 0.897 RESID 150 (E): H 8.570 8.570 8.516 0.054 RESID 151 (E): N 119.200 119.200 120.671 -1.471 RESID 151 (E): HA 4.260 4.260 4.460 -0.200 RESID 151 (E): C 176.000 176.000 175.415 0.585 RESID 151 (E): CA 59.500 59.500 57.015 2.485 RESID 151 (E): CB 32.200 32.200 30.477 1.723 RESID 151 (E): H 8.000 8.000 8.927 -0.927 RESID 152 (C): N 122.100 122.100 117.726 4.374 RESID 152 (C): HA 5.140 5.140 4.949 0.191 RESID 152 (C): C 172.800 172.800 173.102 -0.302 RESID 152 (C): CA 54.000 54.000 57.939 -3.939 RESID 152 (C): CB 34.900 34.900 30.759 4.141 RESID 152 (C): H 9.620 9.620 7.905 1.715 RESID 153 (T): N 118.000 118.000 114.147 3.853 RESID 153 (T): HA 4.860 4.860 4.620 0.240 RESID 153 (T): C 173.000 173.000 173.623 -0.623 RESID 153 (T): CA 59.800 59.800 61.256 -1.456 RESID 153 (T): CB 72.500 72.500 70.128 2.372 RESID 153 (T): H 8.490 8.490 8.186 0.304 RESID 154 (V): N 114.900 114.900 118.305 -3.405 RESID 154 (V): HA 4.120 4.120 4.192 -0.072 RESID 154 (V): C 175.500 175.500 175.350 0.150 RESID 154 (V): CA 62.000 62.000 61.846 0.154 RESID 154 (V): CB 33.100 33.100 32.655 0.445 RESID 154 (V): H 6.920 6.920 8.049 -1.129 RESID 155 (D): N 124.100 124.100 123.114 0.986 RESID 155 (D): HA 4.490 4.490 4.681 -0.191 RESID 155 (D): C 175.800 175.800 176.115 -0.315 RESID 155 (D): CA 55.700 55.700 53.814 1.886 RESID 155 (D): CB 42.300 42.300 41.581 0.719 RESID 155 (D): H 8.390 8.390 8.343 0.047 RESID 156 (E): N 121.000 121.000 120.513 0.487 RESID 156 (E): HA 4.170 4.170 4.588 -0.418 RESID 156 (E): C 175.400 175.400 175.960 -0.560 RESID 156 (E): CA 57.500 57.500 55.668 1.832 RESID 156 (E): CB 31.400 31.400 29.470 1.930 RESID 156 (E): H 8.450 8.450 8.488 -0.038 N HA C CA CB H RESID 5 (D): -3.230 0.026 0.108 -1.477 1.096 0.275 RESID 6 (R): 3.621 ----- -0.259 -0.081 0.291 0.936 RESID 7 (S): 0.427 ----- ----- 1.258 1.394 -0.375 RESID 8 (E): 0.368 0.274 -0.401 -0.135 1.564 0.215 RESID 9 (I): -5.369 0.655 -0.047 2.720 2.667 0.491 RESID 10 (A): -1.928 -0.530 0.478 -0.017 1.274 -0.731 RESID 11 (G): -0.911 ----- -0.177 0.330 ----- 0.059 RESID 12 (K): 0.877 -0.228 1.588 1.995 0.323 1.132 RESID 13 (W): -0.406 -0.389 -1.505 1.047 3.190 -0.299 RESID 14 (Y): -4.337 -0.056 0.130 2.392 1.158 0.204 RESID 15 (V): 0.356 0.600 0.196 1.015 0.731 0.620 RESID 16 (V): -7.579 0.130 1.819 1.696 1.011 0.126 RESID 17 (A): 1.967 0.336 -0.705 0.944 2.995 0.297 RESID 18 (L): -0.513 -0.367 0.849 1.845 4.210 0.395 RESID 19 (A): 0.645 0.013 -1.720 1.219 0.729 -0.407 RESID 20 (S): -2.493 -1.163 -1.780 0.013 -0.310 -1.371 RESID 21 (N): 0.631 0.559 1.483 -0.768 -0.240 -0.648 RESID 22 (T): -5.254 0.569 0.052 1.367 2.917 0.605 RESID 23 (E): -6.867 0.924 0.539 1.806 1.256 0.529 RESID 24 (F): 0.335 -0.171 -2.044 2.484 3.638 2.061 RESID 25 (F): 2.328 -0.652 -1.421 5.069 2.521 0.649 RESID 26 (L): -6.019 -0.343 0.783 0.827 0.206 -0.396 RESID 27 (R): -2.305 0.107 0.528 0.061 1.953 -0.795 RESID 28 (E): -1.672 0.053 -0.823 -1.994 0.787 -0.009 RESID 29 (K): 0.367 0.037 -0.790 0.499 -0.876 -0.750 RESID 30 (D): 1.922 -0.141 -0.445 0.966 -0.039 0.502 RESID 31 (K): 1.333 -0.017 0.481 0.217 1.039 -0.140 RESID 32 (M): 2.631 -0.109 0.711 1.937 -0.148 -0.105 RESID 33 (K): 2.709 0.113 -3.180 2.028 4.665 0.443 RESID 34 (M): -2.043 -0.128 -1.193 2.616 2.315 -0.081 RESID 35 (A): -0.564 0.485 0.186 0.285 1.477 -0.763 RESID 36 (M): 2.113 -0.380 -2.095 3.635 3.219 0.014 RESID 37 (A): 1.436 0.655 0.595 -0.649 1.635 0.005 RESID 38 (R): -0.283 0.226 0.987 -0.037 0.744 1.160 RESID 39 (I): 0.631 0.178 0.712 1.300 0.303 0.380 RESID 40 (S): -0.251 -0.154 ----- 0.739 0.330 -0.121 RESID 41 (F): -1.678 0.037 0.357 2.220 2.476 0.158 RESID 42 (L): -0.076 0.366 -1.073 -0.035 1.076 0.622 RESID 43 (G): 4.463 ----- 0.015 0.923 ----- 0.569 RESID 44 (E): 0.078 0.320 0.480 0.231 1.083 0.057 RESID 45 (D): -0.304 0.043 -1.267 0.951 2.548 0.282 RESID 46 (E): -1.446 0.590 1.243 -0.169 2.175 -0.901 RESID 47 (L): 3.149 -0.160 -0.332 2.349 0.346 0.516 RESID 48 (K): 2.041 0.569 0.115 0.671 1.082 0.549 RESID 49 (V): 0.153 -0.161 0.192 1.764 -0.816 1.002 RESID 50 (S): -1.453 0.121 ----- 0.331 -0.266 -0.421 RESID 51 (Y): -0.733 0.162 2.737 1.352 1.851 0.641 RESID 52 (A): -2.157 -0.054 -0.218 2.181 0.635 -0.701 RESID 53 (V): -0.254 0.166 0.346 -0.079 1.360 0.792 RESID 54 (P): ----- 0.023 ----- 3.172 0.599 ----- RESID 55 (K): 1.482 0.236 ----- 0.452 -1.833 0.379 RESID 56 (P): ----- -0.092 -0.210 1.856 -0.009 ----- RESID 57 (N): -3.405 0.062 -0.482 0.604 0.465 0.111 RESID 58 (G): -0.288 ----- -1.280 2.447 ----- 0.273 RESID 60 (R): 7.772 -0.090 -0.080 0.692 -0.130 0.447 RESID 61 (K): -0.698 0.189 0.813 0.998 0.973 0.035 RESID 62 (W): -3.332 -0.081 -1.673 1.284 0.967 -0.856 RESID 63 (E): -1.817 1.635 1.330 0.776 3.277 0.387 RESID 64 (T): 1.448 0.444 -0.850 1.745 0.318 1.116 RESID 65 (T): 0.461 0.851 0.202 0.656 0.483 0.186 RESID 66 (F): -2.095 0.054 -0.488 3.742 5.684 0.818 RESID 67 (K): -2.797 0.656 0.110 0.663 1.172 0.593 RESID 68 (K): 8.419 0.870 2.239 1.337 3.639 0.206 RESID 69 (T): 5.597 -0.185 0.245 0.800 2.235 0.809 RESID 70 (S): -5.957 -0.436 -0.311 1.597 -0.279 0.283 RESID 71 (D): -3.644 0.040 -0.812 -1.030 2.108 -0.713 RESID 72 (D): 0.505 -0.204 -0.692 2.049 3.309 0.128 RESID 73 (G): -3.305 ----- -1.170 -0.496 ----- 0.240 RESID 74 (E): -1.629 -0.024 -1.054 -0.013 -0.175 0.666 RESID 75 (V): 1.139 0.449 0.088 2.197 -1.712 -0.483 RESID 76 (Y): 0.555 0.506 1.273 1.590 2.470 0.649 RESID 77 (Y): -6.890 1.777 1.148 1.490 2.873 1.249 RESID 78 (S): 3.088 0.093 0.733 -0.808 0.572 0.903 RESID 79 (E): 3.441 0.227 1.740 0.390 0.771 0.096 RESID 80 (E): -0.298 -0.085 -0.069 0.983 1.588 0.094 RESID 81 (A): -2.181 -0.018 -0.896 1.097 2.281 -0.603 RESID 82 (K): 1.432 0.085 0.631 -0.030 0.571 -0.042 RESID 83 (K): -0.386 0.630 -1.593 0.248 3.300 -0.039 RESID 84 (K): 5.126 1.695 0.904 1.688 1.632 1.247 RESID 85 (V): 4.442 -0.150 -1.076 1.755 1.090 1.631 RESID 86 (E): -3.810 0.493 0.696 0.602 0.409 0.181 RESID 87 (V): -3.150 0.124 1.449 -0.485 0.513 0.301 RESID 88 (L): -0.691 -0.225 0.329 1.659 1.339 0.723 RESID 89 (D): -2.943 0.071 -0.190 1.193 2.206 -0.986 RESID 90 (T): 0.588 -0.546 -2.407 -0.707 -1.583 -0.296 RESID 91 (D): -3.339 0.382 1.161 0.788 -0.813 -1.302 RESID 92 (Y): -0.676 -0.309 -1.690 3.878 1.074 2.091 RESID 93 (K): -6.433 0.633 -0.899 1.117 5.099 -0.044 RESID 94 (S): 12.319 0.283 ----- 2.502 3.026 3.780 RESID 95 (Y): 6.192 0.980 0.643 1.317 2.814 1.402 RESID 96 (A): 0.569 -0.193 -0.277 1.810 1.246 0.720 RESID 97 (V): -1.129 -0.485 -0.137 3.047 -0.759 0.305 RESID 98 (I): 4.303 0.290 0.662 0.170 0.228 1.195 RESID 99 (Y): -1.356 0.403 0.175 0.730 2.650 1.216 RESID 100 (A): 2.975 0.717 0.212 1.448 3.029 0.851 RESID 101 (T): -1.579 0.681 0.947 1.116 2.304 1.127 RESID 102 (R): -3.356 0.446 0.268 0.578 2.580 0.819 RESID 103 (V): -3.931 0.325 1.271 1.374 -0.325 -0.150 RESID 104 (K): 2.471 -0.073 -0.477 1.527 0.923 0.384 RESID 106 (G): 21.852 ----- ----- 1.416 ----- -0.337 RESID 107 (R): 0.518 -0.018 0.020 0.496 -0.215 -0.180 RESID 108 (T): 1.667 -0.040 0.025 2.636 -0.572 0.356 RESID 109 (L): 4.753 0.286 2.137 0.235 0.473 1.315 RESID 110 (H): -4.447 0.885 0.956 0.371 0.960 -0.178 RESID 111 (M): 6.680 -0.432 0.412 1.668 0.690 0.053 RESID 112 (M): 1.828 0.299 0.679 1.236 0.736 0.782 RESID 113 (R): -3.116 -0.051 -0.531 1.107 4.795 0.835 RESID 114 (L): -0.775 -0.215 -0.254 0.919 0.051 -0.849 RESID 115 (Y): -0.001 0.248 0.618 1.349 1.072 0.180 RESID 116 (S): -1.761 0.665 0.839 0.896 2.448 1.645 RESID 117 (R): 4.846 -0.496 -1.008 1.788 1.916 0.027 RESID 118 (S): -0.352 0.261 1.057 -0.135 0.944 0.495 RESID 119 (P): ----- -0.502 -1.358 0.662 0.056 ----- RESID 120 (E): 0.530 -0.192 -0.922 -0.099 -1.363 -0.121 RESID 121 (V): 5.687 -0.098 -1.341 0.307 0.834 -0.480 RESID 122 (S): 0.679 -0.089 ----- 2.049 0.148 0.238 RESID 123 (P): ----- ----- -1.734 0.406 ----- ----- RESID 124 (A): 1.492 -0.093 0.782 1.321 0.952 0.500 RESID 125 (A): -0.676 0.326 -0.302 0.990 0.869 -0.776 RESID 126 (T): -1.197 0.009 -0.295 2.007 -0.921 0.091 RESID 127 (A): -1.848 -0.110 1.884 1.337 0.460 0.402 RESID 128 (I): 1.205 -0.061 0.162 2.154 2.608 -0.678 RESID 129 (F): -0.224 -0.111 -1.045 2.069 2.149 0.606 RESID 130 (R): -3.203 -0.060 1.179 1.937 0.551 0.649 RESID 131 (K): 1.385 0.057 0.366 0.811 0.966 0.015 RESID 132 (L): 1.253 -0.150 0.458 0.664 1.279 0.695 RESID 133 (A): 2.198 0.265 0.567 1.238 -1.056 0.997 RESID 134 (G): 0.535 ----- 1.324 1.484 ----- -0.167 RESID 135 (E): 0.362 -0.015 -0.583 0.588 0.728 -0.122 RESID 136 (R): 1.728 -0.267 -1.566 0.830 -0.607 -0.108 RESID 137 (N): -5.377 -0.215 0.026 1.743 0.375 -0.778 RESID 138 (Y): 0.515 0.677 -0.448 0.716 -1.379 0.018 RESID 139 (T): -0.186 0.075 -0.345 1.323 0.043 -0.015 RESID 140 (D): -6.812 0.027 0.528 1.635 1.899 -0.283 RESID 141 (E): -1.709 0.189 -1.484 0.798 1.358 0.491 RESID 142 (M): 1.272 0.098 -2.828 -0.079 -0.216 0.082 RESID 143 (V): -2.297 -0.046 1.484 2.423 0.488 -0.712 RESID 144 (A): -1.407 -0.063 -0.718 0.822 1.261 1.388 RESID 145 (M): -0.643 0.367 1.156 -1.352 -2.848 -0.070 RESID 146 (L): 0.556 -0.314 -0.089 2.398 -1.455 -0.698 RESID 147 (P): ----- -0.233 -0.966 1.237 0.429 ----- RESID 148 (R): 2.435 0.186 -0.138 0.977 2.464 -0.055 RESID 149 (Q): -6.237 0.585 -0.395 -1.501 0.729 -0.468 RESID 150 (E): -4.651 -0.033 0.308 1.087 0.897 0.054 RESID 151 (E): -1.471 -0.200 0.585 2.485 1.723 -0.927 RESID 152 (C): 4.374 0.191 -0.302 -3.939 4.141 1.715 RESID 153 (T): 3.853 0.240 -0.623 -1.456 2.372 0.304 RESID 154 (V): -3.405 -0.072 0.150 0.154 0.445 -1.129 RESID 155 (D): 0.986 -0.191 -0.315 1.886 0.719 0.047 RESID 156 (E): 0.487 -0.418 -0.560 1.832 1.930 -0.038 DATA CS_STAT_INFO N RMS: 3.675 ppm Count: 145 Average Difference: 0.003 +/- 3.688 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 147 Average Difference: -0.132 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 143 Average Difference: 0.039 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.552 ppm Count: 151 Average Difference: -1.026 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.847 ppm Count: 144 Average Difference: -1.151 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 145 Average Difference: -0.236 +/- 0.728 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.532 0.268 RESID 4 (P): CA 64.300 64.300 64.323 -0.023 RESID 4 (P): CB 33.000 33.000 32.148 0.852 RESID 5 (D): N 119.400 119.400 122.014 -2.614 RESID 5 (D): HA 4.510 4.510 4.501 0.009 RESID 5 (D): C 177.100 177.100 177.126 -0.026 RESID 5 (D): CA 54.800 54.800 56.353 -1.554 RESID 5 (D): CB 42.400 42.400 41.654 0.747 RESID 5 (D): H 8.090 8.090 8.423 -0.333 RESID 6 (R): N 124.800 124.800 121.277 3.523 RESID 6 (R): C 177.300 177.300 177.443 -0.143 RESID 6 (R): CA 59.000 59.000 59.336 -0.336 RESID 6 (R): CB 30.500 30.500 29.664 0.836 RESID 6 (R): H 8.590 8.590 8.483 0.107 RESID 7 (S): N 113.800 113.800 112.871 0.929 RESID 7 (S): CA 62.400 62.400 61.002 1.398 RESID 7 (S): CB 63.800 63.800 62.355 1.445 RESID 7 (S): H 8.240 8.240 8.373 -0.133 RESID 8 (E): N 120.200 120.200 118.817 1.383 RESID 8 (E): HA 4.330 4.330 4.077 0.253 RESID 8 (E): C 177.100 177.100 177.898 -0.798 RESID 8 (E): CA 58.700 58.700 58.518 0.182 RESID 8 (E): CB 30.900 30.900 29.550 1.350 RESID 8 (E): H 8.030 8.030 7.543 0.487 RESID 9 (I): N 112.800 112.800 117.479 -4.679 RESID 9 (I): HA 4.350 4.350 3.717 0.633 RESID 9 (I): C 175.000 175.000 175.167 -0.167 RESID 9 (I): CA 63.400 63.400 60.745 2.655 RESID 9 (I): CB 40.000 40.000 37.184 2.816 RESID 9 (I): H 7.530 7.530 7.054 0.476 RESID 10 (A): N 120.400 120.400 122.149 -1.749 RESID 10 (A): HA 4.070 4.070 4.564 -0.494 RESID 10 (A): C 177.500 177.500 177.078 0.422 RESID 10 (A): CA 54.000 54.000 54.031 -0.031 RESID 10 (A): CB 20.400 20.400 19.076 1.325 RESID 10 (A): H 7.410 7.410 8.142 -0.732 RESID 11 (G): N 108.300 108.300 110.106 -1.806 RESID 11 (G): C 173.700 173.700 173.698 0.002 RESID 11 (G): CA 45.300 45.300 44.927 0.373 RESID 11 (G): H 8.780 8.780 8.686 0.094 RESID 12 (K): N 122.300 122.300 121.299 1.001 RESID 12 (K): HA 4.830 4.830 4.975 -0.145 RESID 12 (K): C 175.900 175.900 174.354 1.546 RESID 12 (K): CA 58.300 58.300 56.438 1.862 RESID 12 (K): CB 35.000 35.000 34.734 0.266 RESID 12 (K): H 8.740 8.740 7.680 1.060 RESID 13 (W): N 126.000 126.000 126.525 -0.525 RESID 13 (W): HA 4.630 4.630 4.974 -0.344 RESID 13 (W): C 173.300 173.300 174.567 -1.267 RESID 13 (W): CA 57.700 57.700 56.496 1.204 RESID 13 (W): CB 35.400 35.400 31.954 3.446 RESID 13 (W): H 9.440 9.440 9.573 -0.133 RESID 14 (Y): N 118.300 118.300 122.938 -4.638 RESID 14 (Y): HA 5.050 5.050 5.050 0.000 RESID 14 (Y): C 175.400 175.400 174.851 0.549 RESID 14 (Y): CA 58.800 58.800 57.672 1.128 RESID 14 (Y): CB 41.500 41.500 41.335 0.165 RESID 14 (Y): H 9.370 9.370 9.056 0.314 RESID 15 (V): N 124.200 124.200 123.821 0.379 RESID 15 (V): HA 4.040 4.040 3.743 0.297 RESID 15 (V): C 175.500 175.500 175.165 0.335 RESID 15 (V): CA 62.700 62.700 61.425 1.275 RESID 15 (V): CB 32.400 32.400 32.872 -0.472 RESID 15 (V): H 9.000 9.000 8.890 0.110 RESID 16 (V): N 114.600 114.600 121.676 -7.076 RESID 16 (V): HA 4.650 4.650 4.592 0.058 RESID 16 (V): C 175.900 175.900 173.930 1.970 RESID 16 (V): CA 62.200 62.200 60.627 1.573 RESID 16 (V): CB 33.600 33.600 32.987 0.613 RESID 16 (V): H 8.420 8.420 8.980 -0.560 RESID 17 (A): N 122.900 122.900 121.166 1.734 RESID 17 (A): HA 5.270 5.270 5.119 0.151 RESID 17 (A): C 174.200 174.200 174.920 -0.720 RESID 17 (A): CA 53.100 53.100 52.328 0.772 RESID 17 (A): CB 24.100 24.100 21.359 2.741 RESID 17 (A): H 7.590 7.590 7.362 0.228 RESID 18 (L): N 118.000 118.000 118.282 -0.282 RESID 18 (L): HA 5.440 5.440 5.811 -0.371 RESID 18 (L): C 176.100 176.100 175.183 0.917 RESID 18 (L): CA 54.000 54.000 52.225 1.775 RESID 18 (L): CB 49.800 49.800 45.617 4.183 RESID 18 (L): H 8.570 8.570 8.235 0.335 RESID 19 (A): N 120.300 120.300 120.453 -0.153 RESID 19 (A): HA 5.430 5.430 5.554 -0.124 RESID 19 (A): C 174.400 174.400 176.042 -1.642 RESID 19 (A): CA 52.700 52.700 51.348 1.352 RESID 19 (A): CB 23.100 23.100 22.483 0.617 RESID 19 (A): H 8.360 8.360 9.027 -0.666 RESID 20 (S): N 114.200 114.200 116.604 -2.404 RESID 20 (S): HA 3.890 3.890 4.808 -0.918 RESID 20 (S): C 170.700 170.700 172.662 -1.962 RESID 20 (S): CA 57.200 57.200 57.696 -0.496 RESID 20 (S): CB 64.200 64.200 65.419 -1.219 RESID 20 (S): H 7.450 7.450 8.575 -1.125 RESID 21 (N): N 117.500 117.500 115.612 1.888 RESID 21 (N): HA 5.220 5.220 4.708 0.512 RESID 21 (N): C 176.500 176.500 174.995 1.505 RESID 21 (N): CA 52.500 52.500 53.094 -0.594 RESID 21 (N): CB 40.300 40.300 39.721 0.579 RESID 21 (N): H 7.980 7.980 8.530 -0.550 RESID 22 (T): N 112.100 112.100 115.826 -3.726 RESID 22 (T): HA 4.420 4.420 3.771 0.649 RESID 22 (T): C 174.800 174.800 174.676 0.124 RESID 22 (T): CA 63.200 63.200 61.738 1.462 RESID 22 (T): CB 71.800 71.800 68.350 3.450 RESID 22 (T): H 8.140 8.140 7.544 0.596 RESID 23 (E): N 122.700 122.700 129.426 -6.726 RESID 23 (E): HA 4.750 4.750 3.807 0.943 RESID 23 (E): C 178.800 178.800 178.191 0.609 RESID 23 (E): CA 61.300 61.300 59.437 1.863 RESID 23 (E): CB 30.300 30.300 29.008 1.292 RESID 23 (E): H 8.980 8.980 8.427 0.553 RESID 24 (F): N 118.200 118.200 117.646 0.554 RESID 24 (F): HA 3.980 3.980 4.155 -0.175 RESID 24 (F): C 175.900 175.900 177.975 -2.075 RESID 24 (F): CA 62.900 62.900 60.251 2.649 RESID 24 (F): CB 40.700 40.700 37.064 3.636 RESID 24 (F): H 8.610 8.610 6.414 2.196 RESID 25 (F): N 119.000 119.000 116.974 2.026 RESID 25 (F): HA 3.840 3.840 4.481 -0.641 RESID 25 (F): C 176.500 176.500 177.948 -1.448 RESID 25 (F): CA 62.800 62.800 57.484 5.316 RESID 25 (F): CB 40.400 40.400 37.714 2.686 RESID 25 (F): H 7.730 7.730 7.143 0.587 RESID 26 (L): N 115.900 115.900 122.679 -6.779 RESID 26 (L): HA 3.730 3.730 4.069 -0.339 RESID 26 (L): C 179.200 179.200 178.679 0.521 RESID 26 (L): CA 58.700 58.700 58.086 0.614 RESID 26 (L): CB 42.000 42.000 41.823 0.177 RESID 26 (L): H 8.380 8.380 8.708 -0.328 RESID 27 (R): N 116.900 116.900 118.970 -2.070 RESID 27 (R): HA 4.110 4.110 4.044 0.066 RESID 27 (R): C 178.400 178.400 177.832 0.568 RESID 27 (R): CA 59.200 59.200 58.681 0.519 RESID 27 (R): CB 32.100 32.100 30.054 2.046 RESID 27 (R): H 7.720 7.720 8.441 -0.721 RESID 28 (E): N 116.000 116.000 117.720 -1.720 RESID 28 (E): HA 4.360 4.360 4.318 0.042 RESID 28 (E): C 178.200 178.200 179.061 -0.861 RESID 28 (E): CA 56.700 56.700 58.692 -1.992 RESID 28 (E): CB 30.900 30.900 30.168 0.732 RESID 28 (E): H 7.660 7.660 7.719 -0.059 RESID 29 (K): N 120.700 120.700 120.451 0.249 RESID 29 (K): HA 4.140 4.140 4.110 0.030 RESID 29 (K): C 177.900 177.900 178.744 -0.844 RESID 29 (K): CA 59.900 59.900 59.446 0.454 RESID 29 (K): CB 31.400 31.400 32.310 -0.911 RESID 29 (K): H 7.910 7.910 8.820 -0.910 RESID 30 (D): N 118.800 118.800 116.958 1.842 RESID 30 (D): HA 4.390 4.390 4.528 -0.138 RESID 30 (D): C 177.000 177.000 177.424 -0.424 RESID 30 (D): CA 57.200 57.200 56.261 0.939 RESID 30 (D): CB 40.600 40.600 40.596 0.004 RESID 30 (D): H 8.390 8.390 7.897 0.493 RESID 31 (K): N 118.000 118.000 116.602 1.398 RESID 31 (K): HA 4.390 4.390 4.414 -0.024 RESID 31 (K): C 177.200 177.200 176.739 0.461 RESID 31 (K): CA 57.000 57.000 56.734 0.266 RESID 31 (K): CB 34.200 34.200 33.184 1.016 RESID 31 (K): H 8.110 8.110 8.236 -0.126 RESID 32 (M): N 120.300 120.300 117.762 2.538 RESID 32 (M): HA 4.520 4.520 4.629 -0.109 RESID 32 (M): C 176.200 176.200 175.452 0.748 RESID 32 (M): CA 58.000 58.000 56.010 1.990 RESID 32 (M): CB 33.500 33.500 33.645 -0.145 RESID 32 (M): H 7.240 7.240 7.364 -0.124 RESID 33 (K): N 120.200 120.200 117.137 3.063 RESID 33 (K): HA 4.700 4.700 4.568 0.132 RESID 33 (K): C 173.000 173.000 176.427 -3.427 RESID 33 (K): CA 56.100 56.100 54.103 1.997 RESID 33 (K): CB 39.100 39.100 34.191 4.909 RESID 33 (K): H 8.560 8.560 8.099 0.461 RESID 34 (M): N 118.300 118.300 120.278 -1.978 RESID 34 (M): HA 4.080 4.080 4.297 -0.217 RESID 34 (M): C 173.800 173.800 175.653 -1.853 RESID 34 (M): CA 59.500 59.500 57.137 2.363 RESID 34 (M): CB 35.700 35.700 33.417 2.283 RESID 34 (M): H 8.370 8.370 8.214 0.156 RESID 35 (A): N 126.000 126.000 125.947 0.053 RESID 35 (A): HA 5.260 5.260 4.819 0.441 RESID 35 (A): C 176.100 176.100 175.835 0.265 RESID 35 (A): CA 50.600 50.600 50.531 0.069 RESID 35 (A): CB 23.800 23.800 22.401 1.399 RESID 35 (A): H 7.360 7.360 8.648 -1.288 RESID 36 (M): N 117.100 117.100 114.725 2.375 RESID 36 (M): HA 5.280 5.280 5.445 -0.165 RESID 36 (M): C 172.600 172.600 174.575 -1.975 RESID 36 (M): CA 56.100 56.100 52.235 3.865 RESID 36 (M): CB 39.600 39.600 36.191 3.409 RESID 36 (M): H 8.920 8.920 8.953 -0.033 RESID 37 (A): N 121.700 121.700 119.975 1.725 RESID 37 (A): HA 5.430 5.430 4.702 0.728 RESID 37 (A): C 175.400 175.400 174.658 0.742 RESID 37 (A): CA 51.200 51.200 51.845 -0.645 RESID 37 (A): CB 24.400 24.400 22.687 1.713 RESID 37 (A): H 8.980 8.980 8.772 0.208 RESID 38 (R): N 120.400 120.400 120.711 -0.311 RESID 38 (R): HA 5.150 5.150 4.874 0.276 RESID 38 (R): C 174.900 174.900 173.859 1.041 RESID 38 (R): CA 55.200 55.200 55.203 -0.003 RESID 38 (R): CB 34.600 34.600 33.846 0.754 RESID 38 (R): H 9.180 9.180 7.966 1.214 RESID 39 (I): N 126.000 126.000 125.156 0.844 RESID 39 (I): HA 4.920 4.920 4.772 0.148 RESID 39 (I): C 175.100 175.100 174.258 0.842 RESID 39 (I): CA 60.200 60.200 59.033 1.167 RESID 39 (I): CB 41.400 41.400 41.330 0.070 RESID 39 (I): H 8.930 8.930 8.545 0.385 RESID 40 (S): N 121.700 121.700 121.872 -0.172 RESID 40 (S): HA 4.630 4.630 4.839 -0.209 RESID 40 (S): CA 57.900 57.900 56.599 1.301 RESID 40 (S): CB 66.300 66.300 66.225 0.075 RESID 40 (S): H 8.780 8.780 8.921 -0.141 RESID 41 (F): N 122.300 122.300 124.134 -1.834 RESID 41 (F): HA 4.650 4.650 4.592 0.058 RESID 41 (F): C 175.900 175.900 175.547 0.353 RESID 41 (F): CA 60.100 60.100 57.774 2.326 RESID 41 (F): CB 40.700 40.700 38.861 1.839 RESID 41 (F): H 9.080 9.080 8.877 0.203 RESID 42 (L): N 125.100 125.100 125.685 -0.585 RESID 42 (L): HA 4.630 4.630 4.325 0.305 RESID 42 (L): C 176.400 176.400 177.416 -1.016 RESID 42 (L): CA 55.500 55.500 55.351 0.149 RESID 42 (L): CB 43.800 43.800 42.839 0.961 RESID 42 (L): H 8.540 8.540 7.956 0.584 RESID 43 (G): N 108.700 108.700 104.438 4.262 RESID 43 (G): C 173.700 173.700 173.683 0.017 RESID 43 (G): CA 45.900 45.900 44.949 0.951 RESID 43 (G): H 8.310 8.310 7.820 0.490 RESID 44 (E): N 120.300 120.300 120.434 -0.134 RESID 44 (E): HA 4.110 4.110 3.735 0.375 RESID 44 (E): C 177.200 177.200 176.449 0.751 RESID 44 (E): CA 59.600 59.600 59.228 0.372 RESID 44 (E): CB 30.800 30.800 29.794 1.006 RESID 44 (E): H 8.900 8.900 8.860 0.040 RESID 45 (D): N 115.200 115.200 115.590 -0.390 RESID 45 (D): HA 4.870 4.870 5.019 -0.149 RESID 45 (D): C 174.500 174.500 175.904 -1.404 RESID 45 (D): CA 54.800 54.800 53.596 1.204 RESID 45 (D): CB 42.700 42.700 39.893 2.807 RESID 45 (D): H 8.500 8.500 8.392 0.108 RESID 46 (E): N 117.800 117.800 119.151 -1.351 RESID 46 (E): HA 5.570 5.570 4.959 0.611 RESID 46 (E): C 174.800 174.800 173.567 1.233 RESID 46 (E): CA 56.300 56.300 56.488 -0.188 RESID 46 (E): CB 35.000 35.000 32.822 2.178 RESID 46 (E): H 7.450 7.450 8.319 -0.869 RESID 47 (L): N 124.200 124.200 121.103 3.097 RESID 47 (L): HA 4.880 4.880 4.980 -0.100 RESID 47 (L): C 173.900 173.900 174.201 -0.301 RESID 47 (L): CA 55.300 55.300 52.977 2.324 RESID 47 (L): CB 46.100 46.100 45.731 0.369 RESID 47 (L): H 9.160 9.160 8.575 0.585 RESID 48 (K): N 123.800 123.800 121.689 2.111 RESID 48 (K): HA 4.950 4.950 4.346 0.604 RESID 48 (K): C 174.300 174.300 174.119 0.181 RESID 48 (K): CA 56.000 56.000 55.422 0.578 RESID 48 (K): CB 35.800 35.800 34.608 1.192 RESID 48 (K): H 9.020 9.020 8.563 0.457 RESID 49 (V): N 126.600 126.600 126.304 0.296 RESID 49 (V): HA 4.610 4.610 4.696 -0.086 RESID 49 (V): C 173.800 173.800 173.524 0.276 RESID 49 (V): CA 61.300 61.300 59.632 1.668 RESID 49 (V): CB 35.300 35.300 36.047 -0.747 RESID 49 (V): H 8.920 8.920 7.852 1.068 RESID 50 (S): N 120.900 120.900 122.220 -1.320 RESID 50 (S): HA 4.860 4.860 4.704 0.156 RESID 50 (S): CA 57.300 57.300 57.416 -0.116 RESID 50 (S): CB 65.100 65.100 65.407 -0.307 RESID 50 (S): H 8.360 8.360 8.843 -0.483 RESID 51 (Y): N 122.000 122.000 122.860 -0.860 RESID 51 (Y): HA 4.850 4.850 4.682 0.168 RESID 51 (Y): C 176.800 176.800 173.986 2.814 RESID 51 (Y): CA 58.200 58.200 56.954 1.246 RESID 51 (Y): CB 42.600 42.600 40.477 2.123 RESID 51 (Y): H 8.990 8.990 8.301 0.689 RESID 52 (A): N 124.000 124.000 126.080 -2.080 RESID 52 (A): HA 4.870 4.870 4.970 -0.100 RESID 52 (A): C 174.800 174.800 175.119 -0.319 RESID 52 (A): CA 53.000 53.000 50.792 2.208 RESID 52 (A): CB 21.800 21.800 21.198 0.602 RESID 52 (A): H 8.640 8.640 9.286 -0.646 RESID 53 (V): N 124.300 124.300 124.297 0.003 RESID 53 (V): HA 4.770 4.770 4.651 0.119 RESID 53 (V): C 174.200 174.200 173.697 0.503 RESID 53 (V): CA 59.300 59.300 58.971 0.329 RESID 53 (V): CB 36.500 36.500 34.932 1.568 RESID 53 (V): H 9.120 9.120 8.192 0.928 RESID 54 (P): HA 4.700 4.700 4.682 0.018 RESID 54 (P): CA 64.700 64.700 61.557 3.143 RESID 54 (P): CB 32.900 32.900 32.321 0.579 RESID 55 (K): N 121.100 121.100 119.734 1.366 RESID 55 (K): HA 4.930 4.930 4.697 0.233 RESID 55 (K): CA 54.600 54.600 54.313 0.287 RESID 55 (K): CB 33.400 33.400 35.514 -2.114 RESID 55 (K): H 8.040 8.040 7.645 0.395 RESID 56 (P): HA 4.280 4.280 4.410 -0.130 RESID 56 (P): C 177.200 177.200 177.259 -0.059 RESID 56 (P): CA 66.400 66.400 64.538 1.861 RESID 56 (P): CB 32.300 32.300 32.317 -0.017 RESID 57 (N): N 114.200 114.200 117.849 -3.649 RESID 57 (N): HA 4.720 4.720 4.683 0.037 RESID 57 (N): C 174.900 174.900 175.450 -0.550 RESID 57 (N): CA 54.000 54.000 53.532 0.468 RESID 57 (N): CB 39.300 39.300 38.745 0.555 RESID 57 (N): H 8.370 8.370 8.280 0.090 RESID 58 (G): N 106.500 106.500 106.103 0.397 RESID 58 (G): C 172.000 172.000 172.692 -0.692 RESID 58 (G): CA 47.000 47.000 44.884 2.116 RESID 58 (G): H 7.810 7.810 7.583 0.227 RESID 60 (R): N 132.300 132.300 124.631 7.669 RESID 60 (R): HA 4.580 4.580 4.681 -0.101 RESID 60 (R): C 174.000 174.000 174.056 -0.056 RESID 60 (R): CA 56.500 56.500 55.825 0.675 RESID 60 (R): CB 32.400 32.400 32.702 -0.302 RESID 60 (R): H 9.120 9.120 8.594 0.526 RESID 61 (K): N 126.200 126.200 126.733 -0.533 RESID 61 (K): HA 5.520 5.520 5.099 0.421 RESID 61 (K): C 175.900 175.900 175.077 0.823 RESID 61 (K): CA 56.100 56.100 55.105 0.995 RESID 61 (K): CB 36.100 36.100 35.036 1.063 RESID 61 (K): H 8.500 8.500 8.458 0.042 RESID 62 (W): N 121.900 121.900 125.456 -3.556 RESID 62 (W): HA 4.860 4.860 4.931 -0.071 RESID 62 (W): C 171.900 171.900 173.552 -1.652 RESID 62 (W): CA 57.700 57.700 56.454 1.246 RESID 62 (W): CB 31.300 31.300 30.409 0.891 RESID 62 (W): H 8.070 8.070 8.891 -0.821 RESID 63 (E): N 117.100 117.100 119.444 -2.344 RESID 63 (E): HA 5.610 5.610 4.030 1.580 RESID 63 (E): C 175.500 175.500 174.153 1.347 RESID 63 (E): CA 55.200 55.200 54.290 0.910 RESID 63 (E): CB 35.100 35.100 32.242 2.858 RESID 63 (E): H 8.450 8.450 7.946 0.504 RESID 64 (T): N 117.400 117.400 117.041 0.359 RESID 64 (T): HA 4.600 4.600 4.145 0.455 RESID 64 (T): C 171.800 171.800 172.449 -0.649 RESID 64 (T): CA 63.000 63.000 61.508 1.492 RESID 64 (T): CB 72.700 72.700 72.686 0.014 RESID 64 (T): H 8.980 8.980 7.938 1.042 RESID 65 (T): N 119.100 119.100 119.256 -0.156 RESID 65 (T): HA 5.260 5.260 4.408 0.852 RESID 65 (T): C 173.700 173.700 172.805 0.895 RESID 65 (T): CA 62.300 62.300 61.682 0.618 RESID 65 (T): CB 71.100 71.100 70.596 0.504 RESID 65 (T): H 8.380 8.380 8.194 0.186 RESID 66 (F): N 123.400 123.400 123.736 -0.336 RESID 66 (F): HA 4.830 4.830 4.855 -0.025 RESID 66 (F): C 174.200 174.200 174.923 -0.723 RESID 66 (F): CA 58.100 58.100 54.230 3.869 RESID 66 (F): CB 45.600 45.600 39.810 5.790 RESID 66 (F): H 9.590 9.590 8.592 0.998 RESID 67 (K): N 119.700 119.700 122.384 -2.684 RESID 67 (K): HA 5.520 5.520 4.891 0.629 RESID 67 (K): C 176.500 176.500 176.333 0.167 RESID 67 (K): CA 55.500 55.500 54.966 0.534 RESID 67 (K): CB 37.300 37.300 36.196 1.104 RESID 67 (K): H 8.880 8.880 8.225 0.655 RESID 68 (K): N 129.100 129.100 118.480 10.620 RESID 68 (K): HA 4.880 4.880 4.022 0.858 RESID 68 (K): C 177.400 177.400 175.387 2.013 RESID 68 (K): CA 58.700 58.700 57.347 1.353 RESID 68 (K): CB 35.300 35.300 30.435 4.865 RESID 68 (K): H 8.850 8.850 8.660 0.190 RESID 69 (T): N 118.500 118.500 112.301 6.199 RESID 69 (T): HA 4.710 4.710 4.913 -0.203 RESID 69 (T): C 174.600 174.600 174.504 0.096 RESID 69 (T): CA 61.900 61.900 60.832 1.068 RESID 69 (T): CB 70.800 70.800 68.990 1.810 RESID 69 (T): H 8.720 8.720 8.022 0.698 RESID 70 (S): N 111.800 111.800 120.280 -8.480 RESID 70 (S): HA 4.420 4.420 4.877 -0.457 RESID 70 (S): C 174.500 174.500 174.566 -0.066 RESID 70 (S): CA 59.300 59.300 58.352 0.948 RESID 70 (S): CB 64.400 64.400 65.172 -0.772 RESID 70 (S): H 8.350 8.350 8.309 0.041 RESID 71 (D): N 121.100 121.100 124.293 -3.193 RESID 71 (D): HA 4.380 4.380 4.358 0.022 RESID 71 (D): C 175.600 175.600 176.622 -1.022 RESID 71 (D): CA 56.100 56.100 56.985 -0.885 RESID 71 (D): CB 43.000 43.000 40.991 2.009 RESID 71 (D): H 7.960 7.960 8.511 -0.551 RESID 72 (D): N 121.000 121.000 120.176 0.824 RESID 72 (D): HA 4.450 4.450 4.683 -0.233 RESID 72 (D): C 175.900 175.900 176.533 -0.633 RESID 72 (D): CA 56.100 56.100 54.084 2.016 RESID 72 (D): CB 42.100 42.100 38.825 3.276 RESID 72 (D): H 8.500 8.500 8.374 0.126 RESID 73 (G): N 109.100 109.100 112.349 -3.249 RESID 73 (G): C 172.800 172.800 174.032 -1.232 RESID 73 (G): CA 45.500 45.500 45.989 -0.489 RESID 73 (G): H 8.200 8.200 7.921 0.279 RESID 74 (E): N 123.300 123.300 124.924 -1.624 RESID 74 (E): HA 4.770 4.770 4.801 -0.031 RESID 74 (E): C 173.600 173.600 174.653 -1.053 RESID 74 (E): CA 55.400 55.400 55.428 -0.028 RESID 74 (E): CB 30.600 30.600 30.745 -0.145 RESID 74 (E): H 8.780 8.780 8.124 0.656 RESID 75 (V): N 123.500 123.500 122.223 1.277 RESID 75 (V): HA 5.040 5.040 4.580 0.460 RESID 75 (V): C 174.100 174.100 174.017 0.083 RESID 75 (V): CA 62.500 62.500 60.288 2.212 RESID 75 (V): CB 34.000 34.000 35.663 -1.663 RESID 75 (V): H 7.870 7.870 8.334 -0.464 RESID 76 (Y): N 125.000 125.000 124.674 0.326 RESID 76 (Y): HA 5.240 5.240 4.748 0.492 RESID 76 (Y): C 174.300 174.300 173.107 1.193 RESID 76 (Y): CA 57.800 57.800 55.944 1.856 RESID 76 (Y): CB 43.700 43.700 41.275 2.425 RESID 76 (Y): H 9.360 9.360 8.614 0.746 RESID 77 (Y): N 120.500 120.500 126.989 -6.489 RESID 77 (Y): HA 5.880 5.880 4.142 1.738 RESID 77 (Y): C 174.600 174.600 173.427 1.173 RESID 77 (Y): CA 58.000 58.000 56.694 1.306 RESID 77 (Y): CB 44.600 44.600 41.597 3.003 RESID 77 (Y): H 9.480 9.480 8.197 1.283 RESID 78 (S): N 125.100 125.100 123.215 1.885 RESID 78 (S): HA 4.830 4.830 4.661 0.169 RESID 78 (S): C 174.300 174.300 173.692 0.608 RESID 78 (S): CA 55.600 55.600 56.435 -0.835 RESID 78 (S): CB 64.400 64.400 63.986 0.414 RESID 78 (S): H 8.570 8.570 7.702 0.868 RESID 79 (E): N 130.000 130.000 126.605 3.395 RESID 79 (E): HA 3.980 3.980 3.765 0.215 RESID 79 (E): C 178.600 178.600 177.285 1.315 RESID 79 (E): CA 60.100 60.100 59.821 0.279 RESID 79 (E): CB 30.500 30.500 29.678 0.822 RESID 79 (E): H 8.670 8.670 8.728 -0.058 RESID 80 (E): N 118.900 118.900 118.853 0.047 RESID 80 (E): HA 4.000 4.000 4.054 -0.054 RESID 80 (E): C 177.700 177.700 176.735 0.965 RESID 80 (E): CA 60.000 60.000 58.779 1.221 RESID 80 (E): CB 30.500 30.500 29.352 1.148 RESID 80 (E): H 8.560 8.560 8.694 -0.134 RESID 81 (A): N 117.600 117.600 119.746 -2.146 RESID 81 (A): HA 4.390 4.390 4.346 0.044 RESID 81 (A): C 176.000 176.000 176.722 -0.722 RESID 81 (A): CA 52.400 52.400 51.506 0.894 RESID 81 (A): CB 20.600 20.600 18.510 2.090 RESID 81 (A): H 7.410 7.410 7.895 -0.485 RESID 82 (K): N 118.300 118.300 116.749 1.551 RESID 82 (K): HA 3.870 3.870 3.724 0.146 RESID 82 (K): C 175.100 175.100 174.462 0.638 RESID 82 (K): CA 57.200 57.200 57.196 0.004 RESID 82 (K): CB 30.300 30.300 29.624 0.676 RESID 82 (K): H 7.830 7.830 7.968 -0.138 RESID 83 (K): N 118.400 118.400 118.767 -0.367 RESID 83 (K): HA 5.440 5.440 4.608 0.832 RESID 83 (K): C 172.400 172.400 174.061 -1.661 RESID 83 (K): CA 55.500 55.500 55.150 0.350 RESID 83 (K): CB 40.100 40.100 36.646 3.454 RESID 83 (K): H 7.150 7.150 7.145 0.005 RESID 84 (K): N 130.000 130.000 125.150 4.850 RESID 84 (K): HA 5.680 5.680 3.925 1.755 RESID 84 (K): C 174.900 174.900 174.141 0.759 RESID 84 (K): CA 55.700 55.700 54.079 1.621 RESID 84 (K): CB 38.000 38.000 36.289 1.711 RESID 84 (K): H 9.540 9.540 8.691 0.849 RESID 85 (V): N 121.100 121.100 116.739 4.361 RESID 85 (V): HA 4.980 4.980 5.046 -0.066 RESID 85 (V): C 173.000 173.000 173.999 -0.999 RESID 85 (V): CA 61.400 61.400 59.686 1.714 RESID 85 (V): CB 36.700 36.700 35.568 1.132 RESID 85 (V): H 9.510 9.510 7.912 1.598 RESID 86 (E): N 123.700 123.700 127.427 -3.727 RESID 86 (E): HA 5.320 5.320 4.859 0.461 RESID 86 (E): C 175.800 175.800 174.923 0.877 RESID 86 (E): CA 54.700 54.700 54.085 0.615 RESID 86 (E): CB 34.200 34.200 33.844 0.356 RESID 86 (E): H 8.830 8.830 9.280 -0.450 RESID 87 (V): N 125.400 125.400 128.752 -3.352 RESID 87 (V): HA 4.170 4.170 4.080 0.090 RESID 87 (V): C 176.000 176.000 174.488 1.512 RESID 87 (V): CA 63.500 63.500 63.878 -0.378 RESID 87 (V): CB 32.000 32.000 31.655 0.345 RESID 87 (V): H 8.760 8.760 8.587 0.173 RESID 88 (L): N 128.000 128.000 129.503 -1.503 RESID 88 (L): HA 4.390 4.390 4.436 -0.046 RESID 88 (L): C 177.200 177.200 176.761 0.439 RESID 88 (L): CA 57.000 57.000 56.134 0.866 RESID 88 (L): CB 44.200 44.200 42.737 1.463 RESID 88 (L): H 8.990 8.990 8.456 0.534 RESID 89 (D): N 113.900 113.900 116.114 -2.214 RESID 89 (D): HA 4.780 4.780 4.971 -0.191 RESID 89 (D): C 173.900 173.900 174.064 -0.164 RESID 89 (D): CA 55.900 55.900 54.158 1.742 RESID 89 (D): CB 46.600 46.600 44.608 1.992 RESID 89 (D): H 7.140 7.140 8.708 -1.568 RESID 90 (T): N 119.500 119.500 118.947 0.553 RESID 90 (T): HA 3.800 3.800 4.331 -0.531 RESID 90 (T): C 169.800 169.800 172.217 -2.417 RESID 90 (T): CA 61.500 61.500 61.974 -0.474 RESID 90 (T): CB 69.200 69.200 70.210 -1.010 RESID 90 (T): H 8.070 8.070 8.335 -0.265 RESID 91 (D): N 122.400 122.400 126.102 -3.702 RESID 91 (D): HA 4.850 4.850 4.481 0.369 RESID 91 (D): C 176.800 176.800 175.701 1.099 RESID 91 (D): CA 53.900 53.900 53.033 0.867 RESID 91 (D): CB 41.900 41.900 42.670 -0.770 RESID 91 (D): H 6.790 6.790 8.036 -1.246 RESID 92 (Y): N 115.100 115.100 115.905 -0.805 RESID 92 (Y): HA 3.510 3.510 3.837 -0.327 RESID 92 (Y): C 173.900 173.900 175.560 -1.660 RESID 92 (Y): CA 62.300 62.300 58.465 3.835 RESID 92 (Y): CB 36.600 36.600 35.521 1.079 RESID 92 (Y): H 9.420 9.420 7.294 2.126 RESID 93 (K): N 112.300 112.300 118.464 -6.164 RESID 93 (K): HA 4.670 4.670 4.058 0.612 RESID 93 (K): C 175.600 175.600 176.460 -0.860 RESID 93 (K): CA 59.500 59.500 58.208 1.292 RESID 93 (K): CB 37.800 37.800 32.724 5.076 RESID 93 (K): H 8.080 8.080 8.177 -0.097 RESID 94 (S): N 120.300 120.300 107.463 12.837 RESID 94 (S): HA 4.820 4.820 4.532 0.288 RESID 94 (S): CA 61.200 61.200 58.376 2.824 RESID 94 (S): CB 68.800 68.800 65.589 3.211 RESID 94 (S): H 11.420 11.420 7.610 3.810 RESID 95 (Y): N 122.700 122.700 116.944 5.756 RESID 95 (Y): HA 6.150 6.150 5.270 0.880 RESID 95 (Y): C 173.500 173.500 172.842 0.658 RESID 95 (Y): CA 58.600 58.600 57.190 1.410 RESID 95 (Y): CB 42.600 42.600 39.990 2.610 RESID 95 (Y): H 8.490 8.490 7.141 1.349 RESID 96 (A): N 120.900 120.900 120.724 0.176 RESID 96 (A): HA 4.550 4.550 4.774 -0.224 RESID 96 (A): C 174.700 174.700 175.168 -0.468 RESID 96 (A): CA 53.500 53.500 51.502 1.998 RESID 96 (A): CB 23.700 23.700 22.351 1.349 RESID 96 (A): H 9.010 9.010 8.298 0.712 RESID 97 (V): N 121.700 121.700 123.617 -1.917 RESID 97 (V): HA 5.020 5.020 5.257 -0.237 RESID 97 (V): C 174.300 174.300 174.781 -0.481 RESID 97 (V): CA 63.200 63.200 60.476 2.724 RESID 97 (V): CB 33.600 33.600 33.935 -0.335 RESID 97 (V): H 9.310 9.310 9.204 0.106 RESID 98 (I): N 129.600 129.600 127.137 2.463 RESID 98 (I): HA 5.050 5.050 4.883 0.167 RESID 98 (I): C 174.000 174.000 173.171 0.829 RESID 98 (I): CA 59.200 59.200 59.142 0.058 RESID 98 (I): CB 42.700 42.700 42.586 0.114 RESID 98 (I): H 9.550 9.550 8.252 1.298 RESID 99 (Y): N 128.100 128.100 129.645 -1.545 RESID 99 (Y): HA 5.260 5.260 4.975 0.285 RESID 99 (Y): C 173.700 173.700 173.567 0.133 RESID 99 (Y): CA 57.700 57.700 56.672 1.028 RESID 99 (Y): CB 42.200 42.200 39.656 2.544 RESID 99 (Y): H 9.550 9.550 9.003 0.547 RESID 100 (A): N 134.400 134.400 131.438 2.962 RESID 100 (A): HA 5.720 5.720 5.113 0.607 RESID 100 (A): C 175.500 175.500 175.313 0.187 RESID 100 (A): CA 51.400 51.400 49.971 1.429 RESID 100 (A): CB 24.900 24.900 22.027 2.873 RESID 100 (A): H 9.610 9.610 8.868 0.742 RESID 101 (T): N 116.200 116.200 117.292 -1.092 RESID 101 (T): HA 5.450 5.450 4.624 0.826 RESID 101 (T): C 173.600 173.600 172.454 1.146 RESID 101 (T): CA 62.000 62.000 61.177 0.823 RESID 101 (T): CB 73.100 73.100 71.374 1.726 RESID 101 (T): H 9.430 9.430 8.611 0.819 RESID 102 (R): N 125.700 125.700 127.820 -2.120 RESID 102 (R): HA 5.210 5.210 4.670 0.540 RESID 102 (R): C 173.900 173.900 173.573 0.327 RESID 102 (R): CA 55.500 55.500 54.901 0.599 RESID 102 (R): CB 36.100 36.100 33.509 2.591 RESID 102 (R): H 8.970 8.970 8.076 0.894 RESID 103 (V): N 122.100 122.100 125.185 -3.085 RESID 103 (V): HA 4.770 4.770 4.521 0.249 RESID 103 (V): C 175.700 175.700 174.246 1.454 RESID 103 (V): CA 62.400 62.400 60.500 1.900 RESID 103 (V): CB 33.400 33.400 34.202 -0.802 RESID 103 (V): H 7.870 7.870 8.068 -0.198 RESID 104 (K): N 130.100 130.100 128.547 1.553 RESID 104 (K): HA 4.460 4.460 4.566 -0.106 RESID 104 (K): C 175.400 175.400 175.337 0.063 RESID 104 (K): CA 56.000 56.000 54.273 1.727 RESID 104 (K): CB 36.400 36.400 35.115 1.285 RESID 104 (K): H 8.980 8.980 8.841 0.139 RESID 106 (G): N 136.200 136.200 113.337 22.863 RESID 106 (G): CA 46.400 46.400 45.190 1.210 RESID 106 (G): H 8.330 8.330 8.328 0.002 RESID 107 (R): N 121.300 121.300 120.617 0.683 RESID 107 (R): HA 4.670 4.670 4.686 -0.016 RESID 107 (R): C 174.500 174.500 174.692 -0.192 RESID 107 (R): CA 55.400 55.400 54.813 0.587 RESID 107 (R): CB 33.200 33.200 33.441 -0.241 RESID 107 (R): H 7.880 7.880 8.041 -0.161 RESID 108 (T): N 118.800 118.800 117.248 1.552 RESID 108 (T): HA 4.490 4.490 4.451 0.039 RESID 108 (T): C 173.400 173.400 173.237 0.163 RESID 108 (T): CA 64.100 64.100 61.362 2.738 RESID 108 (T): CB 69.800 69.800 70.525 -0.725 RESID 108 (T): H 8.650 8.650 8.307 0.343 RESID 109 (L): N 128.900 128.900 123.317 5.583 RESID 109 (L): HA 4.730 4.730 4.525 0.205 RESID 109 (L): C 175.700 175.700 173.836 1.864 RESID 109 (L): CA 54.300 54.300 53.834 0.466 RESID 109 (L): CB 46.500 46.500 46.467 0.033 RESID 109 (L): H 9.220 9.220 7.841 1.379 RESID 110 (H): N 116.200 116.200 120.172 -3.972 RESID 110 (H): HA 6.040 6.040 5.118 0.922 RESID 110 (H): C 175.300 175.300 174.238 1.062 RESID 110 (H): CA 55.300 55.300 55.073 0.227 RESID 110 (H): CB 34.500 34.500 33.211 1.289 RESID 110 (H): H 8.490 8.490 8.318 0.172 RESID 111 (M): N 123.400 123.400 117.438 5.962 RESID 111 (M): HA 4.550 4.550 5.000 -0.450 RESID 111 (M): C 174.000 174.000 173.656 0.344 RESID 111 (M): CA 56.600 56.600 54.872 1.728 RESID 111 (M): CB 37.800 37.800 36.962 0.839 RESID 111 (M): H 9.090 9.090 9.158 -0.068 RESID 112 (M): N 122.900 122.900 121.006 1.894 RESID 112 (M): HA 5.670 5.670 5.500 0.170 RESID 112 (M): C 175.400 175.400 174.778 0.622 RESID 112 (M): CA 55.100 55.100 54.042 1.058 RESID 112 (M): CB 37.200 37.200 36.994 0.206 RESID 112 (M): H 9.120 9.120 8.640 0.480 RESID 113 (R): N 119.500 119.500 122.841 -3.341 RESID 113 (R): HA 5.050 5.050 5.046 0.004 RESID 113 (R): C 173.800 173.800 174.202 -0.402 RESID 113 (R): CA 56.000 56.000 55.175 0.825 RESID 113 (R): CB 38.600 38.600 33.886 4.714 RESID 113 (R): H 9.390 9.390 8.534 0.856 RESID 114 (L): N 124.400 124.400 125.177 -0.777 RESID 114 (L): HA 5.030 5.030 5.047 -0.017 RESID 114 (L): C 174.200 174.200 174.489 -0.289 RESID 114 (L): CA 54.100 54.100 53.148 0.952 RESID 114 (L): CB 43.900 43.900 44.101 -0.201 RESID 114 (L): H 8.020 8.020 9.034 -1.014 RESID 115 (Y): N 126.000 126.000 126.350 -0.350 RESID 115 (Y): HA 5.800 5.800 5.588 0.212 RESID 115 (Y): C 176.500 176.500 175.799 0.701 RESID 115 (Y): CA 58.000 58.000 56.788 1.212 RESID 115 (Y): CB 42.900 42.900 41.826 1.074 RESID 115 (Y): H 9.540 9.540 9.161 0.379 RESID 116 (S): N 113.200 113.200 115.014 -1.814 RESID 116 (S): HA 5.840 5.840 5.199 0.641 RESID 116 (S): C 175.400 175.400 174.587 0.813 RESID 116 (S): CA 56.600 56.600 55.627 0.973 RESID 116 (S): CB 67.700 67.700 65.297 2.403 RESID 116 (S): H 9.930 9.930 8.359 1.571 RESID 117 (R): N 130.500 130.500 126.174 4.326 RESID 117 (R): HA 3.680 3.680 4.276 -0.596 RESID 117 (R): C 175.400 175.400 176.465 -1.065 RESID 117 (R): CA 58.300 58.300 56.645 1.655 RESID 117 (R): CB 32.500 32.500 30.715 1.786 RESID 117 (R): H 8.350 8.350 8.387 -0.037 RESID 118 (S): N 111.300 111.300 112.445 -1.145 RESID 118 (S): HA 4.990 4.990 4.822 0.168 RESID 118 (S): C 173.400 173.400 172.240 1.160 RESID 118 (S): CA 54.800 54.800 55.320 -0.520 RESID 118 (S): CB 65.800 65.800 64.825 0.975 RESID 118 (S): H 7.980 7.980 7.486 0.494 RESID 119 (P): HA 3.970 3.970 3.795 0.175 RESID 119 (P): C 175.500 175.500 176.530 -1.030 RESID 119 (P): CA 65.100 65.100 64.086 1.014 RESID 119 (P): CB 32.200 32.200 31.893 0.307 RESID 120 (E): N 117.500 117.500 116.960 0.540 RESID 120 (E): HA 4.260 4.260 4.306 -0.046 RESID 120 (E): C 174.500 174.500 175.916 -1.416 RESID 120 (E): CA 55.800 55.800 55.821 -0.021 RESID 120 (E): CB 29.700 29.700 30.607 -0.907 RESID 120 (E): H 7.410 7.410 7.432 -0.022 RESID 121 (V): N 124.900 124.900 119.949 4.951 RESID 121 (V): HA 4.140 4.140 4.204 -0.064 RESID 121 (V): C 174.400 174.400 175.917 -1.517 RESID 121 (V): CA 61.700 61.700 61.491 0.209 RESID 121 (V): CB 34.100 34.100 32.903 1.197 RESID 121 (V): H 7.900 7.900 8.446 -0.546 RESID 122 (S): N 124.500 124.500 123.583 0.917 RESID 122 (S): HA 4.750 4.750 4.823 -0.073 RESID 122 (S): CA 57.300 57.300 55.153 2.147 RESID 122 (S): CB 64.500 64.500 64.484 0.016 RESID 122 (S): H 8.680 8.680 8.439 0.241 RESID 123 (P): C 175.600 175.600 177.425 -1.825 RESID 123 (P): CA 65.900 65.900 64.692 1.208 RESID 124 (A): N 120.100 120.100 120.076 0.024 RESID 124 (A): HA 4.070 4.070 4.207 -0.137 RESID 124 (A): C 179.900 179.900 179.022 0.878 RESID 124 (A): CA 55.800 55.800 54.495 1.305 RESID 124 (A): CB 19.100 19.100 18.168 0.932 RESID 124 (A): H 8.030 8.030 7.872 0.158 RESID 125 (A): N 121.100 121.100 121.293 -0.193 RESID 125 (A): HA 3.430 3.430 3.271 0.159 RESID 125 (A): C 179.200 179.200 179.385 -0.185 RESID 125 (A): CA 55.600 55.600 54.580 1.020 RESID 125 (A): CB 19.200 19.200 18.417 0.783 RESID 125 (A): H 7.510 7.510 7.525 -0.015 RESID 126 (T): N 113.200 113.200 114.245 -1.045 RESID 126 (T): HA 4.150 4.150 4.171 -0.021 RESID 126 (T): C 176.100 176.100 176.279 -0.179 RESID 126 (T): CA 68.900 68.900 66.534 2.366 RESID 126 (T): CB 67.700 67.700 68.468 -0.768 RESID 126 (T): H 7.820 7.820 7.705 0.115 RESID 127 (A): N 123.100 123.100 124.975 -1.875 RESID 127 (A): HA 4.080 4.080 4.197 -0.117 RESID 127 (A): C 181.100 181.100 179.263 1.837 RESID 127 (A): CA 56.200 56.200 54.886 1.314 RESID 127 (A): CB 18.700 18.700 18.231 0.469 RESID 127 (A): H 7.900 7.900 7.495 0.405 RESID 128 (I): N 120.900 120.900 119.618 1.282 RESID 128 (I): HA 3.740 3.740 3.798 -0.058 RESID 128 (I): C 177.300 177.300 177.183 0.117 RESID 128 (I): CA 65.600 65.600 63.446 2.154 RESID 128 (I): CB 39.400 39.400 36.753 2.647 RESID 128 (I): H 7.640 7.640 8.367 -0.727 RESID 129 (F): N 120.300 120.300 120.566 -0.266 RESID 129 (F): HA 4.010 4.010 4.134 -0.124 RESID 129 (F): C 176.100 176.100 177.197 -1.097 RESID 129 (F): CA 63.300 63.300 61.150 2.150 RESID 129 (F): CB 40.900 40.900 38.747 2.153 RESID 129 (F): H 8.250 8.250 7.631 0.619 RESID 130 (R): N 116.300 116.300 119.511 -3.211 RESID 130 (R): HA 3.560 3.560 3.689 -0.129 RESID 130 (R): C 179.400 179.400 178.348 1.052 RESID 130 (R): CA 61.100 61.100 59.494 1.606 RESID 130 (R): CB 30.600 30.600 30.080 0.520 RESID 130 (R): H 8.650 8.650 8.061 0.589 RESID 131 (K): N 122.200 122.200 120.661 1.539 RESID 131 (K): HA 4.030 4.030 3.943 0.087 RESID 131 (K): C 179.300 179.300 179.060 0.240 RESID 131 (K): CA 60.500 60.500 59.788 0.712 RESID 131 (K): CB 33.200 33.200 32.171 1.029 RESID 131 (K): H 8.020 8.020 8.119 -0.099 RESID 132 (L): N 120.300 120.300 119.423 0.877 RESID 132 (L): HA 3.930 3.930 4.081 -0.151 RESID 132 (L): C 179.600 179.600 179.211 0.389 RESID 132 (L): CA 58.600 58.600 57.802 0.798 RESID 132 (L): CB 42.500 42.500 41.228 1.272 RESID 132 (L): H 8.450 8.450 7.833 0.617 RESID 133 (A): N 122.400 122.400 120.482 1.918 RESID 133 (A): HA 3.970 3.970 3.789 0.181 RESID 133 (A): C 180.400 180.400 179.670 0.730 RESID 133 (A): CA 56.000 56.000 54.886 1.114 RESID 133 (A): CB 16.900 16.900 18.129 -1.229 RESID 133 (A): H 8.750 8.750 7.990 0.760 RESID 134 (G): N 107.400 107.400 106.637 0.763 RESID 134 (G): C 178.200 178.200 176.761 1.439 RESID 134 (G): CA 48.100 48.100 46.629 1.471 RESID 134 (G): H 8.130 8.130 8.519 -0.389 RESID 135 (E): N 121.900 121.900 120.613 1.287 RESID 135 (E): HA 4.050 4.050 4.052 -0.002 RESID 135 (E): C 177.400 177.400 177.729 -0.329 RESID 135 (E): CA 59.300 59.300 58.206 1.094 RESID 135 (E): CB 30.400 30.400 29.741 0.659 RESID 135 (E): H 7.730 7.730 7.731 -0.001 RESID 136 (R): N 118.000 118.000 117.486 0.514 RESID 136 (R): HA 4.150 4.150 4.197 -0.047 RESID 136 (R): C 173.500 173.500 174.697 -1.197 RESID 136 (R): CA 55.800 55.800 54.615 1.185 RESID 136 (R): CB 28.900 28.900 28.767 0.133 RESID 136 (R): H 7.130 7.130 7.011 0.119 RESID 137 (N): N 109.600 109.600 114.384 -4.784 RESID 137 (N): HA 4.150 4.150 4.282 -0.132 RESID 137 (N): C 174.200 174.200 174.182 0.018 RESID 137 (N): CA 56.000 56.000 54.595 1.405 RESID 137 (N): CB 37.200 37.200 37.061 0.139 RESID 137 (N): H 7.560 7.560 7.758 -0.198 RESID 138 (Y): N 118.600 118.600 117.560 1.040 RESID 138 (Y): HA 5.290 5.290 4.701 0.589 RESID 138 (Y): C 175.900 175.900 176.327 -0.427 RESID 138 (Y): CA 57.700 57.700 54.891 2.809 RESID 138 (Y): CB 37.600 37.600 37.896 -0.296 RESID 138 (Y): H 8.020 8.020 7.898 0.122 RESID 139 (T): N 115.000 115.000 115.245 -0.245 RESID 139 (T): HA 4.420 4.420 4.373 0.047 RESID 139 (T): C 175.500 175.500 175.924 -0.424 RESID 139 (T): CA 61.400 61.400 59.996 1.404 RESID 139 (T): CB 71.400 71.400 71.216 0.184 RESID 139 (T): H 7.740 7.740 7.854 -0.114 RESID 140 (D): N 117.900 117.900 123.388 -5.488 RESID 140 (D): HA 4.260 4.260 4.219 0.041 RESID 140 (D): C 178.400 178.400 178.384 0.016 RESID 140 (D): CA 59.000 59.000 57.520 1.480 RESID 140 (D): CB 41.800 41.800 39.895 1.905 RESID 140 (D): H 8.630 8.630 8.885 -0.255 RESID 141 (E): N 116.800 116.800 118.576 -1.776 RESID 141 (E): HA 4.270 4.270 4.105 0.165 RESID 141 (E): C 176.200 176.200 177.621 -1.421 RESID 141 (E): CA 59.100 59.100 58.157 0.942 RESID 141 (E): CB 30.100 30.100 29.146 0.954 RESID 141 (E): H 8.500 8.500 8.025 0.475 RESID 142 (M): N 117.400 117.400 114.320 3.080 RESID 142 (M): HA 4.490 4.490 4.335 0.155 RESID 142 (M): C 172.900 172.900 175.662 -2.762 RESID 142 (M): CA 57.100 57.100 56.972 0.128 RESID 142 (M): CB 33.400 33.400 33.539 -0.139 RESID 142 (M): H 7.960 7.960 7.854 0.106 RESID 143 (V): N 116.800 116.800 119.301 -2.501 RESID 143 (V): HA 4.790 4.790 4.942 -0.152 RESID 143 (V): C 175.600 175.600 174.153 1.447 RESID 143 (V): CA 62.200 62.200 59.609 2.591 RESID 143 (V): CB 34.500 34.500 34.059 0.441 RESID 143 (V): H 7.120 7.120 7.829 -0.709 RESID 144 (A): N 131.000 131.000 132.343 -1.343 RESID 144 (A): HA 4.810 4.810 4.820 -0.010 RESID 144 (A): C 175.800 175.800 176.491 -0.691 RESID 144 (A): CA 51.500 51.500 50.625 0.875 RESID 144 (A): CB 22.600 22.600 21.572 1.028 RESID 144 (A): H 9.600 9.600 8.315 1.285 RESID 145 (M): N 122.400 122.400 122.947 -0.547 RESID 145 (M): HA 4.890 4.890 4.533 0.357 RESID 145 (M): C 176.900 176.900 176.003 0.897 RESID 145 (M): CA 54.000 54.000 54.609 -0.609 RESID 145 (M): CB 30.100 30.100 32.147 -2.047 RESID 145 (M): H 8.630 8.630 8.703 -0.073 RESID 146 (L): N 125.400 125.400 126.754 -1.354 RESID 146 (L): HA 4.540 4.540 4.864 -0.324 RESID 146 (L): C 174.500 174.500 174.682 -0.182 RESID 146 (L): CA 53.900 53.900 51.411 2.489 RESID 146 (L): CB 42.800 42.800 44.109 -1.309 RESID 146 (L): H 7.880 7.880 8.393 -0.513 RESID 147 (P): HA 4.580 4.580 4.778 -0.198 RESID 147 (P): C 176.200 176.200 177.294 -1.094 RESID 147 (P): CA 63.300 63.300 62.129 1.171 RESID 147 (P): CB 33.600 33.600 33.095 0.505 RESID 148 (R): N 120.700 120.700 117.918 2.782 RESID 148 (R): HA 4.270 4.270 3.950 0.320 RESID 148 (R): C 175.500 175.500 175.719 -0.219 RESID 148 (R): CA 58.300 58.300 57.649 0.651 RESID 148 (R): CB 32.400 32.400 29.635 2.765 RESID 148 (R): H 8.540 8.540 8.612 -0.072 RESID 149 (Q): N 115.000 115.000 120.389 -5.389 RESID 149 (Q): HA 4.720 4.720 4.170 0.550 RESID 149 (Q): C 174.300 174.300 175.406 -1.106 RESID 149 (Q): CA 55.900 55.900 57.061 -1.161 RESID 149 (Q): CB 29.700 29.700 28.984 0.716 RESID 149 (Q): H 7.770 7.770 8.058 -0.288 RESID 150 (E): N 117.800 117.800 122.765 -4.965 RESID 150 (E): HA 4.470 4.470 4.568 -0.098 RESID 150 (E): C 175.800 175.800 175.537 0.263 RESID 150 (E): CA 56.300 56.300 55.300 1.000 RESID 150 (E): CB 32.400 32.400 31.388 1.012 RESID 150 (E): H 8.570 8.570 8.559 0.011 RESID 151 (E): N 119.200 119.200 121.089 -1.889 RESID 151 (E): HA 4.260 4.260 4.479 -0.219 RESID 151 (E): C 176.000 176.000 175.459 0.541 RESID 151 (E): CA 59.500 59.500 57.028 2.472 RESID 151 (E): CB 32.200 32.200 30.536 1.664 RESID 151 (E): H 8.000 8.000 8.977 -0.977 RESID 152 (C): N 122.100 122.100 117.957 4.143 RESID 152 (C): HA 5.140 5.140 4.960 0.180 RESID 152 (C): C 172.800 172.800 173.167 -0.367 RESID 152 (C): CA 54.000 54.000 57.972 -3.972 RESID 152 (C): CB 34.900 34.900 30.570 4.330 RESID 152 (C): H 9.620 9.620 7.960 1.660 RESID 153 (T): N 118.000 118.000 113.540 4.460 RESID 153 (T): HA 4.860 4.860 4.587 0.273 RESID 153 (T): C 173.000 173.000 173.862 -0.862 RESID 153 (T): CA 59.800 59.800 61.323 -1.523 RESID 153 (T): CB 72.500 72.500 70.027 2.473 RESID 153 (T): H 8.490 8.490 8.080 0.410 RESID 154 (V): N 114.900 114.900 117.454 -2.554 RESID 154 (V): HA 4.120 4.120 4.267 -0.147 RESID 154 (V): C 175.500 175.500 175.385 0.115 RESID 154 (V): CA 62.000 62.000 62.059 -0.059 RESID 154 (V): CB 33.100 33.100 32.804 0.296 RESID 154 (V): H 6.920 6.920 8.184 -1.264 RESID 155 (D): N 124.100 124.100 122.611 1.489 RESID 155 (D): HA 4.490 4.490 4.562 -0.072 RESID 155 (D): C 175.800 175.800 175.456 0.344 RESID 155 (D): CA 55.700 55.700 54.423 1.277 RESID 155 (D): CB 42.300 42.300 41.565 0.736 RESID 155 (D): H 8.390 8.390 8.433 -0.043 RESID 156 (E): N 121.000 121.000 120.105 0.895 RESID 156 (E): HA 4.170 4.170 4.593 -0.423 RESID 156 (E): C 175.400 175.400 176.156 -0.756 RESID 156 (E): CA 57.500 57.500 55.618 1.882 RESID 156 (E): CB 31.400 31.400 29.724 1.676 RESID 156 (E): H 8.450 8.450 8.498 -0.048 N HA C CA CB H RESID 5 (D): -2.614 0.009 -0.026 -1.554 0.747 -0.333 RESID 6 (R): 3.523 ----- -0.143 -0.336 0.836 0.107 RESID 7 (S): 0.929 ----- ----- 1.398 1.445 -0.133 RESID 8 (E): 1.383 0.253 -0.798 0.182 1.350 0.487 RESID 9 (I): -4.679 0.633 -0.167 2.655 2.816 0.476 RESID 10 (A): -1.749 -0.494 0.422 -0.031 1.325 -0.732 RESID 11 (G): -1.806 ----- 0.002 0.373 ----- 0.094 RESID 12 (K): 1.001 -0.145 1.546 1.862 0.266 1.060 RESID 13 (W): -0.525 -0.344 -1.267 1.204 3.446 -0.133 RESID 14 (Y): -4.638 0.000 0.549 1.128 0.165 0.314 RESID 15 (V): 0.379 0.297 0.335 1.275 -0.472 0.110 RESID 16 (V): -7.076 0.058 1.970 1.573 0.613 -0.560 RESID 17 (A): 1.734 0.151 -0.720 0.772 2.741 0.228 RESID 18 (L): -0.282 -0.371 0.917 1.775 4.183 0.335 RESID 19 (A): -0.153 -0.124 -1.642 1.352 0.617 -0.666 RESID 20 (S): -2.404 -0.918 -1.962 -0.496 -1.219 -1.125 RESID 21 (N): 1.888 0.512 1.505 -0.594 0.579 -0.550 RESID 22 (T): -3.726 0.649 0.124 1.462 3.450 0.596 RESID 23 (E): -6.726 0.943 0.609 1.863 1.292 0.553 RESID 24 (F): 0.554 -0.175 -2.075 2.649 3.636 2.196 RESID 25 (F): 2.026 -0.641 -1.448 5.316 2.686 0.587 RESID 26 (L): -6.779 -0.339 0.521 0.614 0.177 -0.328 RESID 27 (R): -2.070 0.066 0.568 0.519 2.046 -0.721 RESID 28 (E): -1.720 0.042 -0.861 -1.992 0.732 -0.059 RESID 29 (K): 0.249 0.030 -0.844 0.454 -0.911 -0.910 RESID 30 (D): 1.842 -0.138 -0.424 0.939 0.004 0.493 RESID 31 (K): 1.398 -0.024 0.461 0.266 1.016 -0.126 RESID 32 (M): 2.538 -0.109 0.748 1.990 -0.145 -0.124 RESID 33 (K): 3.063 0.132 -3.427 1.997 4.909 0.461 RESID 34 (M): -1.978 -0.217 -1.853 2.363 2.283 0.156 RESID 35 (A): 0.053 0.441 0.265 0.069 1.399 -1.288 RESID 36 (M): 2.375 -0.165 -1.975 3.865 3.409 -0.033 RESID 37 (A): 1.725 0.728 0.742 -0.645 1.713 0.208 RESID 38 (R): -0.311 0.276 1.041 -0.003 0.754 1.214 RESID 39 (I): 0.844 0.148 0.842 1.167 0.070 0.385 RESID 40 (S): -0.172 -0.209 ----- 1.301 0.075 -0.141 RESID 41 (F): -1.834 0.058 0.353 2.326 1.839 0.203 RESID 42 (L): -0.585 0.305 -1.016 0.149 0.961 0.584 RESID 43 (G): 4.262 ----- 0.017 0.951 ----- 0.490 RESID 44 (E): -0.134 0.375 0.751 0.372 1.006 0.040 RESID 45 (D): -0.390 -0.149 -1.404 1.204 2.807 0.108 RESID 46 (E): -1.351 0.611 1.233 -0.188 2.178 -0.869 RESID 47 (L): 3.097 -0.100 -0.301 2.324 0.369 0.585 RESID 48 (K): 2.111 0.604 0.181 0.578 1.192 0.457 RESID 49 (V): 0.296 -0.086 0.276 1.668 -0.747 1.068 RESID 50 (S): -1.320 0.156 ----- -0.116 -0.307 -0.483 RESID 51 (Y): -0.860 0.168 2.814 1.246 2.123 0.689 RESID 52 (A): -2.080 -0.100 -0.319 2.208 0.602 -0.646 RESID 53 (V): 0.003 0.119 0.503 0.329 1.568 0.928 RESID 54 (P): ----- 0.018 ----- 3.143 0.579 ----- RESID 55 (K): 1.366 0.233 ----- 0.287 -2.114 0.395 RESID 56 (P): ----- -0.130 -0.059 1.861 -0.017 ----- RESID 57 (N): -3.649 0.037 -0.550 0.468 0.555 0.090 RESID 58 (G): 0.397 ----- -0.692 2.116 ----- 0.227 RESID 60 (R): 7.669 -0.101 -0.056 0.675 -0.302 0.526 RESID 61 (K): -0.533 0.421 0.823 0.995 1.063 0.042 RESID 62 (W): -3.556 -0.071 -1.652 1.246 0.891 -0.821 RESID 63 (E): -2.344 1.580 1.347 0.910 2.858 0.504 RESID 64 (T): 0.359 0.455 -0.649 1.492 0.014 1.042 RESID 65 (T): -0.156 0.852 0.895 0.618 0.504 0.186 RESID 66 (F): -0.336 -0.025 -0.723 3.869 5.790 0.998 RESID 67 (K): -2.684 0.629 0.167 0.534 1.104 0.655 RESID 68 (K): 10.620 0.858 2.013 1.353 4.865 0.190 RESID 69 (T): 6.199 -0.203 0.096 1.068 1.810 0.698 RESID 70 (S): -8.480 -0.457 -0.066 0.948 -0.772 0.041 RESID 71 (D): -3.193 0.022 -1.022 -0.885 2.009 -0.551 RESID 72 (D): 0.824 -0.233 -0.633 2.016 3.276 0.126 RESID 73 (G): -3.249 ----- -1.232 -0.489 ----- 0.279 RESID 74 (E): -1.624 -0.031 -1.053 -0.028 -0.145 0.656 RESID 75 (V): 1.277 0.460 0.083 2.212 -1.663 -0.464 RESID 76 (Y): 0.326 0.492 1.193 1.856 2.425 0.746 RESID 77 (Y): -6.489 1.738 1.173 1.306 3.003 1.283 RESID 78 (S): 1.885 0.169 0.608 -0.835 0.414 0.868 RESID 79 (E): 3.395 0.215 1.315 0.279 0.822 -0.058 RESID 80 (E): 0.047 -0.054 0.965 1.221 1.148 -0.134 RESID 81 (A): -2.146 0.044 -0.722 0.894 2.090 -0.485 RESID 82 (K): 1.551 0.146 0.638 0.004 0.676 -0.138 RESID 83 (K): -0.367 0.832 -1.661 0.350 3.454 0.005 RESID 84 (K): 4.850 1.755 0.759 1.621 1.711 0.849 RESID 85 (V): 4.361 -0.066 -0.999 1.714 1.132 1.598 RESID 86 (E): -3.727 0.461 0.877 0.615 0.356 -0.450 RESID 87 (V): -3.352 0.090 1.512 -0.378 0.345 0.173 RESID 88 (L): -1.503 -0.046 0.439 0.866 1.463 0.534 RESID 89 (D): -2.214 -0.191 -0.164 1.742 1.992 -1.568 RESID 90 (T): 0.553 -0.531 -2.417 -0.474 -1.010 -0.265 RESID 91 (D): -3.702 0.369 1.099 0.867 -0.770 -1.246 RESID 92 (Y): -0.805 -0.327 -1.660 3.835 1.079 2.126 RESID 93 (K): -6.164 0.612 -0.860 1.292 5.076 -0.097 RESID 94 (S): 12.837 0.288 ----- 2.824 3.211 3.810 RESID 95 (Y): 5.756 0.880 0.658 1.410 2.610 1.349 RESID 96 (A): 0.176 -0.224 -0.468 1.998 1.349 0.712 RESID 97 (V): -1.917 -0.237 -0.481 2.724 -0.335 0.106 RESID 98 (I): 2.463 0.167 0.829 0.058 0.114 1.298 RESID 99 (Y): -1.545 0.285 0.133 1.028 2.544 0.547 RESID 100 (A): 2.962 0.607 0.187 1.429 2.873 0.742 RESID 101 (T): -1.092 0.826 1.146 0.823 1.726 0.819 RESID 102 (R): -2.120 0.540 0.327 0.599 2.591 0.894 RESID 103 (V): -3.085 0.249 1.454 1.900 -0.802 -0.198 RESID 104 (K): 1.553 -0.106 0.063 1.727 1.285 0.139 RESID 106 (G): 22.863 ----- ----- 1.210 ----- 0.002 RESID 107 (R): 0.683 -0.016 -0.192 0.587 -0.241 -0.161 RESID 108 (T): 1.552 0.039 0.163 2.738 -0.725 0.343 RESID 109 (L): 5.583 0.205 1.864 0.466 0.033 1.379 RESID 110 (H): -3.972 0.922 1.062 0.227 1.289 0.172 RESID 111 (M): 5.962 -0.450 0.344 1.728 0.839 -0.068 RESID 112 (M): 1.894 0.170 0.622 1.058 0.206 0.480 RESID 113 (R): -3.341 0.004 -0.402 0.825 4.714 0.856 RESID 114 (L): -0.777 -0.017 -0.289 0.952 -0.201 -1.014 RESID 115 (Y): -0.350 0.212 0.701 1.212 1.074 0.379 RESID 116 (S): -1.814 0.641 0.813 0.973 2.403 1.571 RESID 117 (R): 4.326 -0.596 -1.065 1.655 1.786 -0.037 RESID 118 (S): -1.145 0.168 1.160 -0.520 0.975 0.494 RESID 119 (P): ----- 0.175 -1.030 1.014 0.307 ----- RESID 120 (E): 0.540 -0.046 -1.416 -0.021 -0.907 -0.022 RESID 121 (V): 4.951 -0.064 -1.517 0.209 1.197 -0.546 RESID 122 (S): 0.917 -0.073 ----- 2.147 0.016 0.241 RESID 123 (P): ----- ----- -1.825 1.208 ----- ----- RESID 124 (A): 0.024 -0.137 0.878 1.305 0.932 0.158 RESID 125 (A): -0.193 0.159 -0.185 1.020 0.783 -0.015 RESID 126 (T): -1.045 -0.021 -0.179 2.366 -0.768 0.115 RESID 127 (A): -1.875 -0.117 1.837 1.314 0.469 0.405 RESID 128 (I): 1.282 -0.058 0.117 2.154 2.647 -0.727 RESID 129 (F): -0.266 -0.124 -1.097 2.150 2.153 0.619 RESID 130 (R): -3.211 -0.129 1.052 1.606 0.520 0.589 RESID 131 (K): 1.539 0.087 0.240 0.712 1.029 -0.099 RESID 132 (L): 0.877 -0.151 0.389 0.798 1.272 0.617 RESID 133 (A): 1.918 0.181 0.730 1.114 -1.229 0.760 RESID 134 (G): 0.763 ----- 1.439 1.471 ----- -0.389 RESID 135 (E): 1.287 -0.002 -0.329 1.094 0.659 -0.001 RESID 136 (R): 0.514 -0.047 -1.197 1.185 0.133 0.119 RESID 137 (N): -4.784 -0.132 0.018 1.405 0.139 -0.198 RESID 138 (Y): 1.040 0.589 -0.427 2.809 -0.296 0.122 RESID 139 (T): -0.245 0.047 -0.424 1.404 0.184 -0.114 RESID 140 (D): -5.488 0.041 0.016 1.480 1.905 -0.255 RESID 141 (E): -1.776 0.165 -1.421 0.942 0.954 0.475 RESID 142 (M): 3.080 0.155 -2.762 0.128 -0.139 0.106 RESID 143 (V): -2.501 -0.152 1.447 2.591 0.441 -0.709 RESID 144 (A): -1.343 -0.010 -0.691 0.875 1.028 1.285 RESID 145 (M): -0.547 0.357 0.897 -0.609 -2.047 -0.073 RESID 146 (L): -1.354 -0.324 -0.182 2.489 -1.309 -0.513 RESID 147 (P): ----- -0.198 -1.094 1.171 0.505 ----- RESID 148 (R): 2.782 0.320 -0.219 0.651 2.765 -0.072 RESID 149 (Q): -5.389 0.550 -1.106 -1.161 0.716 -0.288 RESID 150 (E): -4.965 -0.098 0.263 1.000 1.012 0.011 RESID 151 (E): -1.889 -0.219 0.541 2.472 1.664 -0.977 RESID 152 (C): 4.143 0.180 -0.367 -3.972 4.330 1.660 RESID 153 (T): 4.460 0.273 -0.862 -1.523 2.473 0.410 RESID 154 (V): -2.554 -0.147 0.115 -0.059 0.296 -1.264 RESID 155 (D): 1.489 -0.072 0.344 1.277 0.736 -0.043 RESID 156 (E): 0.895 -0.423 -0.756 1.882 1.676 -0.048 DATA CS_STAT_INFO N RMS: 3.710 ppm Count: 145 Average Difference: -0.036 +/- 3.723 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 147 Average Difference: -0.136 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 143 Average Difference: 0.029 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 151 Average Difference: -1.051 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.852 ppm Count: 144 Average Difference: -1.137 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 145 Average Difference: -0.205 +/- 0.723 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (P): C 175.800 175.800 175.476 0.324 RESID 4 (P): CA 64.300 64.300 63.778 0.522 RESID 4 (P): CB 33.000 33.000 32.518 0.482 RESID 5 (D): N 119.400 119.400 118.830 0.570 RESID 5 (D): HA 4.510 4.510 4.465 0.045 RESID 5 (D): C 177.100 177.100 177.056 0.044 RESID 5 (D): CA 54.800 54.800 56.360 -1.560 RESID 5 (D): CB 42.400 42.400 41.051 1.349 RESID 5 (D): H 8.090 8.090 8.377 -0.286 RESID 6 (R): N 124.800 124.800 121.510 3.290 RESID 6 (R): C 177.300 177.300 177.486 -0.186 RESID 6 (R): CA 59.000 59.000 59.375 -0.375 RESID 6 (R): CB 30.500 30.500 29.688 0.812 RESID 6 (R): H 8.590 8.590 8.497 0.093 RESID 7 (S): N 113.800 113.800 113.951 -0.151 RESID 7 (S): CA 62.400 62.400 61.311 1.089 RESID 7 (S): CB 63.800 63.800 62.644 1.156 RESID 7 (S): H 8.240 8.240 8.421 -0.181 RESID 8 (E): N 120.200 120.200 118.178 2.022 RESID 8 (E): HA 4.330 4.330 4.073 0.257 RESID 8 (E): C 177.100 177.100 177.678 -0.578 RESID 8 (E): CA 58.700 58.700 58.258 0.442 RESID 8 (E): CB 30.900 30.900 29.323 1.577 RESID 8 (E): H 8.030 8.030 8.108 -0.078 RESID 9 (I): N 112.800 112.800 118.366 -5.566 RESID 9 (I): HA 4.350 4.350 3.710 0.640 RESID 9 (I): C 175.000 175.000 175.085 -0.085 RESID 9 (I): CA 63.400 63.400 60.603 2.797 RESID 9 (I): CB 40.000 40.000 37.163 2.837 RESID 9 (I): H 7.530 7.530 7.031 0.499 RESID 10 (A): N 120.400 120.400 122.195 -1.795 RESID 10 (A): HA 4.070 4.070 4.527 -0.457 RESID 10 (A): C 177.500 177.500 177.071 0.429 RESID 10 (A): CA 54.000 54.000 54.065 -0.065 RESID 10 (A): CB 20.400 20.400 19.038 1.363 RESID 10 (A): H 7.410 7.410 8.166 -0.756 RESID 11 (G): N 108.300 108.300 109.398 -1.098 RESID 11 (G): C 173.700 173.700 173.708 -0.008 RESID 11 (G): CA 45.300 45.300 44.898 0.403 RESID 11 (G): H 8.780 8.780 8.552 0.228 RESID 12 (K): N 122.300 122.300 121.640 0.660 RESID 12 (K): HA 4.830 4.830 4.902 -0.072 RESID 12 (K): C 175.900 175.900 174.113 1.787 RESID 12 (K): CA 58.300 58.300 56.113 2.187 RESID 12 (K): CB 35.000 35.000 34.725 0.275 RESID 12 (K): H 8.740 8.740 7.684 1.056 RESID 13 (W): N 126.000 126.000 126.481 -0.481 RESID 13 (W): HA 4.630 4.630 4.993 -0.363 RESID 13 (W): C 173.300 173.300 174.472 -1.172 RESID 13 (W): CA 57.700 57.700 56.372 1.328 RESID 13 (W): CB 35.400 35.400 31.892 3.508 RESID 13 (W): H 9.440 9.440 9.602 -0.162 RESID 14 (Y): N 118.300 118.300 122.917 -4.617 RESID 14 (Y): HA 5.050 5.050 5.049 0.001 RESID 14 (Y): C 175.400 175.400 174.764 0.636 RESID 14 (Y): CA 58.800 58.800 57.519 1.281 RESID 14 (Y): CB 41.500 41.500 41.576 -0.076 RESID 14 (Y): H 9.370 9.370 9.040 0.330 RESID 15 (V): N 124.200 124.200 123.649 0.551 RESID 15 (V): HA 4.040 4.040 3.816 0.224 RESID 15 (V): C 175.500 175.500 175.149 0.351 RESID 15 (V): CA 62.700 62.700 61.353 1.347 RESID 15 (V): CB 32.400 32.400 33.020 -0.620 RESID 15 (V): H 9.000 9.000 8.911 0.089 RESID 16 (V): N 114.600 114.600 121.128 -6.528 RESID 16 (V): HA 4.650 4.650 4.587 0.063 RESID 16 (V): C 175.900 175.900 173.869 2.031 RESID 16 (V): CA 62.200 62.200 60.693 1.508 RESID 16 (V): CB 33.600 33.600 33.124 0.476 RESID 16 (V): H 8.420 8.420 9.082 -0.662 RESID 17 (A): N 122.900 122.900 121.426 1.474 RESID 17 (A): HA 5.270 5.270 5.080 0.190 RESID 17 (A): C 174.200 174.200 174.920 -0.720 RESID 17 (A): CA 53.100 53.100 52.325 0.775 RESID 17 (A): CB 24.100 24.100 21.368 2.732 RESID 17 (A): H 7.590 7.590 7.361 0.229 RESID 18 (L): N 118.000 118.000 118.332 -0.332 RESID 18 (L): HA 5.440 5.440 5.923 -0.483 RESID 18 (L): C 176.100 176.100 175.109 0.991 RESID 18 (L): CA 54.000 54.000 52.274 1.726 RESID 18 (L): CB 49.800 49.800 45.665 4.135 RESID 18 (L): H 8.570 8.570 8.282 0.288 RESID 19 (A): N 120.300 120.300 119.982 0.318 RESID 19 (A): HA 5.430 5.430 5.559 -0.129 RESID 19 (A): C 174.400 174.400 175.991 -1.591 RESID 19 (A): CA 52.700 52.700 51.241 1.459 RESID 19 (A): CB 23.100 23.100 22.753 0.347 RESID 19 (A): H 8.360 8.360 9.072 -0.712 RESID 20 (S): N 114.200 114.200 115.836 -1.636 RESID 20 (S): HA 3.890 3.890 4.700 -0.810 RESID 20 (S): C 170.700 170.700 172.509 -1.809 RESID 20 (S): CA 57.200 57.200 57.318 -0.118 RESID 20 (S): CB 64.200 64.200 65.126 -0.926 RESID 20 (S): H 7.450 7.450 8.310 -0.860 RESID 21 (N): N 117.500 117.500 116.774 0.726 RESID 21 (N): HA 5.220 5.220 4.755 0.465 RESID 21 (N): C 176.500 176.500 174.615 1.885 RESID 21 (N): CA 52.500 52.500 53.116 -0.616 RESID 21 (N): CB 40.300 40.300 40.703 -0.403 RESID 21 (N): H 7.980 7.980 8.496 -0.516 RESID 22 (T): N 112.100 112.100 117.725 -5.625 RESID 22 (T): HA 4.420 4.420 3.842 0.578 RESID 22 (T): C 174.800 174.800 174.432 0.368 RESID 22 (T): CA 63.200 63.200 61.127 2.073 RESID 22 (T): CB 71.800 71.800 68.616 3.184 RESID 22 (T): H 8.140 8.140 7.659 0.481 RESID 23 (E): N 122.700 122.700 129.335 -6.635 RESID 23 (E): HA 4.750 4.750 3.747 1.003 RESID 23 (E): C 178.800 178.800 178.255 0.545 RESID 23 (E): CA 61.300 61.300 59.367 1.933 RESID 23 (E): CB 30.300 30.300 29.227 1.073 RESID 23 (E): H 8.980 8.980 8.414 0.566 RESID 24 (F): N 118.200 118.200 117.906 0.294 RESID 24 (F): HA 3.980 3.980 4.147 -0.167 RESID 24 (F): C 175.900 175.900 177.866 -1.966 RESID 24 (F): CA 62.900 62.900 60.184 2.716 RESID 24 (F): CB 40.700 40.700 37.190 3.510 RESID 24 (F): H 8.610 8.610 6.458 2.152 RESID 25 (F): N 119.000 119.000 116.874 2.126 RESID 25 (F): HA 3.840 3.840 4.482 -0.642 RESID 25 (F): C 176.500 176.500 178.089 -1.589 RESID 25 (F): CA 62.800 62.800 57.604 5.196 RESID 25 (F): CB 40.400 40.400 37.819 2.581 RESID 25 (F): H 7.730 7.730 7.000 0.730 RESID 26 (L): N 115.900 115.900 122.259 -6.359 RESID 26 (L): HA 3.730 3.730 4.013 -0.283 RESID 26 (L): C 179.200 179.200 178.307 0.893 RESID 26 (L): CA 58.700 58.700 58.550 0.150 RESID 26 (L): CB 42.000 42.000 41.574 0.426 RESID 26 (L): H 8.380 8.380 8.962 -0.582 RESID 27 (R): N 116.900 116.900 118.249 -1.349 RESID 27 (R): HA 4.110 4.110 3.982 0.128 RESID 27 (R): C 178.400 178.400 177.945 0.455 RESID 27 (R): CA 59.200 59.200 58.686 0.514 RESID 27 (R): CB 32.100 32.100 29.868 2.232 RESID 27 (R): H 7.720 7.720 8.176 -0.456 RESID 28 (E): N 116.000 116.000 117.469 -1.469 RESID 28 (E): HA 4.360 4.360 4.320 0.040 RESID 28 (E): C 178.200 178.200 178.898 -0.698 RESID 28 (E): CA 56.700 56.700 58.532 -1.832 RESID 28 (E): CB 30.900 30.900 30.092 0.808 RESID 28 (E): H 7.660 7.660 7.707 -0.047 RESID 29 (K): N 120.700 120.700 120.629 0.071 RESID 29 (K): HA 4.140 4.140 4.091 0.049 RESID 29 (K): C 177.900 177.900 178.110 -0.210 RESID 29 (K): CA 59.900 59.900 59.065 0.835 RESID 29 (K): CB 31.400 31.400 32.317 -0.917 RESID 29 (K): H 7.910 7.910 8.702 -0.792 RESID 30 (D): N 118.800 118.800 116.788 2.012 RESID 30 (D): HA 4.390 4.390 4.585 -0.195 RESID 30 (D): C 177.000 177.000 177.349 -0.349 RESID 30 (D): CA 57.200 57.200 56.062 1.138 RESID 30 (D): CB 40.600 40.600 40.632 -0.032 RESID 30 (D): H 8.390 8.390 7.880 0.510 RESID 31 (K): N 118.000 118.000 117.898 0.102 RESID 31 (K): HA 4.390 4.390 4.313 0.077 RESID 31 (K): C 177.200 177.200 176.925 0.275 RESID 31 (K): CA 57.000 57.000 57.286 -0.286 RESID 31 (K): CB 34.200 34.200 32.867 1.333 RESID 31 (K): H 8.110 8.110 8.282 -0.172 RESID 32 (M): N 120.300 120.300 117.480 2.820 RESID 32 (M): HA 4.520 4.520 4.609 -0.089 RESID 32 (M): C 176.200 176.200 175.641 0.559 RESID 32 (M): CA 58.000 58.000 56.235 1.765 RESID 32 (M): CB 33.500 33.500 33.589 -0.089 RESID 32 (M): H 7.240 7.240 7.335 -0.095 RESID 33 (K): N 120.200 120.200 116.937 3.263 RESID 33 (K): HA 4.700 4.700 4.573 0.127 RESID 33 (K): C 173.000 173.000 176.314 -3.314 RESID 33 (K): CA 56.100 56.100 54.050 2.050 RESID 33 (K): CB 39.100 39.100 34.359 4.741 RESID 33 (K): H 8.560 8.560 8.153 0.407 RESID 34 (M): N 118.300 118.300 120.425 -2.125 RESID 34 (M): HA 4.080 4.080 4.305 -0.225 RESID 34 (M): C 173.800 173.800 175.605 -1.805 RESID 34 (M): CA 59.500 59.500 57.111 2.389 RESID 34 (M): CB 35.700 35.700 33.405 2.295 RESID 34 (M): H 8.370 8.370 8.172 0.198 RESID 35 (A): N 126.000 126.000 126.081 -0.081 RESID 35 (A): HA 5.260 5.260 4.842 0.418 RESID 35 (A): C 176.100 176.100 175.806 0.294 RESID 35 (A): CA 50.600 50.600 50.523 0.077 RESID 35 (A): CB 23.800 23.800 22.441 1.359 RESID 35 (A): H 7.360 7.360 8.375 -1.015 RESID 36 (M): N 117.100 117.100 114.711 2.389 RESID 36 (M): HA 5.280 5.280 5.423 -0.143 RESID 36 (M): C 172.600 172.600 174.564 -1.964 RESID 36 (M): CA 56.100 56.100 52.215 3.885 RESID 36 (M): CB 39.600 39.600 36.182 3.418 RESID 36 (M): H 8.920 8.920 9.033 -0.113 RESID 37 (A): N 121.700 121.700 120.037 1.663 RESID 37 (A): HA 5.430 5.430 4.716 0.714 RESID 37 (A): C 175.400 175.400 174.656 0.744 RESID 37 (A): CA 51.200 51.200 51.836 -0.636 RESID 37 (A): CB 24.400 24.400 22.721 1.679 RESID 37 (A): H 8.980 8.980 8.831 0.149 RESID 38 (R): N 120.400 120.400 120.725 -0.325 RESID 38 (R): HA 5.150 5.150 4.880 0.270 RESID 38 (R): C 174.900 174.900 173.847 1.053 RESID 38 (R): CA 55.200 55.200 55.208 -0.008 RESID 38 (R): CB 34.600 34.600 33.866 0.734 RESID 38 (R): H 9.180 9.180 7.967 1.213 RESID 39 (I): N 126.000 126.000 125.697 0.303 RESID 39 (I): HA 4.920 4.920 4.765 0.155 RESID 39 (I): C 175.100 175.100 174.271 0.829 RESID 39 (I): CA 60.200 60.200 59.031 1.169 RESID 39 (I): CB 41.400 41.400 41.089 0.311 RESID 39 (I): H 8.930 8.930 8.594 0.336 RESID 40 (S): N 121.700 121.700 120.788 0.912 RESID 40 (S): HA 4.630 4.630 4.808 -0.178 RESID 40 (S): CA 57.900 57.900 56.415 1.485 RESID 40 (S): CB 66.300 66.300 65.771 0.529 RESID 40 (S): H 8.780 8.780 8.943 -0.163 RESID 41 (F): N 122.300 122.300 123.509 -1.209 RESID 41 (F): HA 4.650 4.650 4.649 0.001 RESID 41 (F): C 175.900 175.900 175.032 0.868 RESID 41 (F): CA 60.100 60.100 57.426 2.674 RESID 41 (F): CB 40.700 40.700 38.735 1.965 RESID 41 (F): H 9.080 9.080 8.962 0.118 RESID 42 (L): N 125.100 125.100 125.872 -0.772 RESID 42 (L): HA 4.630 4.630 4.319 0.311 RESID 42 (L): C 176.400 176.400 177.485 -1.085 RESID 42 (L): CA 55.500 55.500 55.427 0.073 RESID 42 (L): CB 43.800 43.800 42.792 1.008 RESID 42 (L): H 8.540 8.540 7.951 0.589 RESID 43 (G): N 108.700 108.700 104.468 4.232 RESID 43 (G): C 173.700 173.700 173.677 0.023 RESID 43 (G): CA 45.900 45.900 44.926 0.974 RESID 43 (G): H 8.310 8.310 7.828 0.482 RESID 44 (E): N 120.300 120.300 120.229 0.071 RESID 44 (E): HA 4.110 4.110 3.723 0.387 RESID 44 (E): C 177.200 177.200 176.507 0.693 RESID 44 (E): CA 59.600 59.600 59.121 0.479 RESID 44 (E): CB 30.800 30.800 29.794 1.006 RESID 44 (E): H 8.900 8.900 8.889 0.011 RESID 45 (D): N 115.200 115.200 114.704 0.496 RESID 45 (D): HA 4.870 4.870 4.825 0.045 RESID 45 (D): C 174.500 174.500 175.888 -1.388 RESID 45 (D): CA 54.800 54.800 54.619 0.181 RESID 45 (D): CB 42.700 42.700 40.920 1.780 RESID 45 (D): H 8.500 8.500 8.352 0.148 RESID 46 (E): N 117.800 117.800 117.076 0.724 RESID 46 (E): HA 5.570 5.570 5.129 0.441 RESID 46 (E): C 174.800 174.800 174.258 0.542 RESID 46 (E): CA 56.300 56.300 55.457 0.843 RESID 46 (E): CB 35.000 35.000 34.087 0.913 RESID 46 (E): H 7.450 7.450 8.175 -0.725 RESID 47 (L): N 124.200 124.200 117.868 6.332 RESID 47 (L): HA 4.880 4.880 4.935 -0.055 RESID 47 (L): C 173.900 173.900 174.607 -0.707 RESID 47 (L): CA 55.300 55.300 53.002 2.298 RESID 47 (L): CB 46.100 46.100 45.410 0.690 RESID 47 (L): H 9.160 9.160 8.619 0.541 RESID 48 (K): N 123.800 123.800 121.825 1.975 RESID 48 (K): HA 4.950 4.950 4.396 0.554 RESID 48 (K): C 174.300 174.300 174.160 0.140 RESID 48 (K): CA 56.000 56.000 55.431 0.569 RESID 48 (K): CB 35.800 35.800 34.555 1.245 RESID 48 (K): H 9.020 9.020 8.590 0.430 RESID 49 (V): N 126.600 126.600 126.478 0.122 RESID 49 (V): HA 4.610 4.610 4.685 -0.075 RESID 49 (V): C 173.800 173.800 173.539 0.261 RESID 49 (V): CA 61.300 61.300 59.557 1.743 RESID 49 (V): CB 35.300 35.300 36.114 -0.814 RESID 49 (V): H 8.920 8.920 8.303 0.617 RESID 50 (S): N 120.900 120.900 121.954 -1.054 RESID 50 (S): HA 4.860 4.860 4.713 0.147 RESID 50 (S): CA 57.300 57.300 56.593 0.707 RESID 50 (S): CB 65.100 65.100 65.447 -0.347 RESID 50 (S): H 8.360 8.360 8.805 -0.445 RESID 51 (Y): N 122.000 122.000 122.385 -0.385 RESID 51 (Y): HA 4.850 4.850 4.665 0.185 RESID 51 (Y): C 176.800 176.800 174.117 2.683 RESID 51 (Y): CA 58.200 58.200 56.895 1.305 RESID 51 (Y): CB 42.600 42.600 40.707 1.893 RESID 51 (Y): H 8.990 8.990 8.358 0.632 RESID 52 (A): N 124.000 124.000 125.989 -1.989 RESID 52 (A): HA 4.870 4.870 5.010 -0.140 RESID 52 (A): C 174.800 174.800 175.112 -0.312 RESID 52 (A): CA 53.000 53.000 50.753 2.247 RESID 52 (A): CB 21.800 21.800 21.314 0.486 RESID 52 (A): H 8.640 8.640 9.345 -0.705 RESID 53 (V): N 124.300 124.300 124.275 0.025 RESID 53 (V): HA 4.770 4.770 4.624 0.146 RESID 53 (V): C 174.200 174.200 173.711 0.489 RESID 53 (V): CA 59.300 59.300 58.876 0.424 RESID 53 (V): CB 36.500 36.500 35.567 0.933 RESID 53 (V): H 9.120 9.120 8.049 1.071 RESID 54 (P): HA 4.700 4.700 4.593 0.107 RESID 54 (P): CA 64.700 64.700 62.416 2.284 RESID 54 (P): CB 32.900 32.900 31.747 1.153 RESID 55 (K): N 121.100 121.100 124.172 -3.072 RESID 55 (K): HA 4.930 4.930 4.726 0.204 RESID 55 (K): CA 54.600 54.600 53.680 0.920 RESID 55 (K): CB 33.400 33.400 33.331 0.069 RESID 55 (K): H 8.040 8.040 8.287 -0.247 RESID 56 (P): HA 4.280 4.280 4.196 0.084 RESID 56 (P): C 177.200 177.200 177.245 -0.045 RESID 56 (P): CA 66.400 66.400 65.294 1.106 RESID 56 (P): CB 32.300 32.300 32.040 0.260 RESID 57 (N): N 114.200 114.200 114.788 -0.588 RESID 57 (N): HA 4.720 4.720 4.656 0.064 RESID 57 (N): C 174.900 174.900 175.567 -0.667 RESID 57 (N): CA 54.000 54.000 53.366 0.634 RESID 57 (N): CB 39.300 39.300 38.770 0.530 RESID 57 (N): H 8.370 8.370 8.294 0.076 RESID 58 (G): N 106.500 106.500 106.753 -0.253 RESID 58 (G): C 172.000 172.000 173.055 -1.055 RESID 58 (G): CA 47.000 47.000 45.158 1.841 RESID 58 (G): H 7.810 7.810 8.079 -0.269 RESID 60 (R): N 132.300 132.300 125.250 7.050 RESID 60 (R): HA 4.580 4.580 4.661 -0.081 RESID 60 (R): C 174.000 174.000 173.805 0.195 RESID 60 (R): CA 56.500 56.500 55.468 1.032 RESID 60 (R): CB 32.400 32.400 33.136 -0.736 RESID 60 (R): H 9.120 9.120 8.415 0.705 RESID 61 (K): N 126.200 126.200 126.240 -0.040 RESID 61 (K): HA 5.520 5.520 5.448 0.072 RESID 61 (K): C 175.900 175.900 175.007 0.893 RESID 61 (K): CA 56.100 56.100 55.154 0.946 RESID 61 (K): CB 36.100 36.100 35.119 0.981 RESID 61 (K): H 8.500 8.500 8.413 0.087 RESID 62 (W): N 121.900 121.900 124.734 -2.834 RESID 62 (W): HA 4.860 4.860 4.933 -0.073 RESID 62 (W): C 171.900 171.900 173.601 -1.701 RESID 62 (W): CA 57.700 57.700 56.292 1.408 RESID 62 (W): CB 31.300 31.300 30.169 1.131 RESID 62 (W): H 8.070 8.070 8.904 -0.834 RESID 63 (E): N 117.100 117.100 119.699 -2.599 RESID 63 (E): HA 5.610 5.610 4.265 1.345 RESID 63 (E): C 175.500 175.500 174.442 1.058 RESID 63 (E): CA 55.200 55.200 54.457 0.743 RESID 63 (E): CB 35.100 35.100 32.422 2.678 RESID 63 (E): H 8.450 8.450 8.085 0.365 RESID 64 (T): N 117.400 117.400 116.994 0.406 RESID 64 (T): HA 4.600 4.600 4.134 0.466 RESID 64 (T): C 171.800 171.800 172.467 -0.667 RESID 64 (T): CA 63.000 63.000 61.243 1.757 RESID 64 (T): CB 72.700 72.700 72.259 0.441 RESID 64 (T): H 8.980 8.980 8.017 0.963 RESID 65 (T): N 119.100 119.100 119.042 0.058 RESID 65 (T): HA 5.260 5.260 4.477 0.783 RESID 65 (T): C 173.700 173.700 173.517 0.183 RESID 65 (T): CA 62.300 62.300 62.029 0.271 RESID 65 (T): CB 71.100 71.100 70.502 0.598 RESID 65 (T): H 8.380 8.380 8.372 0.008 RESID 66 (F): N 123.400 123.400 124.678 -1.278 RESID 66 (F): HA 4.830 4.830 4.718 0.112 RESID 66 (F): C 174.200 174.200 174.630 -0.430 RESID 66 (F): CA 58.100 58.100 54.747 3.353 RESID 66 (F): CB 45.600 45.600 40.048 5.552 RESID 66 (F): H 9.590 9.590 8.864 0.726 RESID 67 (K): N 119.700 119.700 122.611 -2.911 RESID 67 (K): HA 5.520 5.520 4.885 0.635 RESID 67 (K): C 176.500 176.500 176.081 0.419 RESID 67 (K): CA 55.500 55.500 54.863 0.637 RESID 67 (K): CB 37.300 37.300 36.530 0.770 RESID 67 (K): H 8.880 8.880 8.177 0.703 RESID 68 (K): N 129.100 129.100 117.833 11.267 RESID 68 (K): HA 4.880 4.880 4.054 0.826 RESID 68 (K): C 177.400 177.400 175.490 1.910 RESID 68 (K): CA 58.700 58.700 57.265 1.435 RESID 68 (K): CB 35.300 35.300 30.635 4.665 RESID 68 (K): H 8.850 8.850 9.007 -0.157 RESID 69 (T): N 118.500 118.500 112.180 6.320 RESID 69 (T): HA 4.710 4.710 4.904 -0.194 RESID 69 (T): C 174.600 174.600 174.252 0.348 RESID 69 (T): CA 61.900 61.900 60.801 1.099 RESID 69 (T): CB 70.800 70.800 68.871 1.929 RESID 69 (T): H 8.720 8.720 8.336 0.384 RESID 70 (S): N 111.800 111.800 120.072 -8.272 RESID 70 (S): HA 4.420 4.420 4.841 -0.421 RESID 70 (S): C 174.500 174.500 174.765 -0.265 RESID 70 (S): CA 59.300 59.300 58.063 1.237 RESID 70 (S): CB 64.400 64.400 63.738 0.662 RESID 70 (S): H 8.350 8.350 8.135 0.215 RESID 71 (D): N 121.100 121.100 124.505 -3.405 RESID 71 (D): HA 4.380 4.380 4.385 -0.005 RESID 71 (D): C 175.600 175.600 176.824 -1.224 RESID 71 (D): CA 56.100 56.100 56.531 -0.431 RESID 71 (D): CB 43.000 43.000 40.881 2.119 RESID 71 (D): H 7.960 7.960 8.517 -0.557 RESID 72 (D): N 121.000 121.000 119.640 1.360 RESID 72 (D): HA 4.450 4.450 4.677 -0.227 RESID 72 (D): C 175.900 175.900 176.539 -0.639 RESID 72 (D): CA 56.100 56.100 54.053 2.047 RESID 72 (D): CB 42.100 42.100 38.864 3.236 RESID 72 (D): H 8.500 8.500 8.382 0.118 RESID 73 (G): N 109.100 109.100 112.203 -3.103 RESID 73 (G): C 172.800 172.800 174.026 -1.226 RESID 73 (G): CA 45.500 45.500 45.989 -0.489 RESID 73 (G): H 8.200 8.200 7.917 0.283 RESID 74 (E): N 123.300 123.300 124.920 -1.620 RESID 74 (E): HA 4.770 4.770 4.798 -0.028 RESID 74 (E): C 173.600 173.600 174.640 -1.040 RESID 74 (E): CA 55.400 55.400 55.451 -0.051 RESID 74 (E): CB 30.600 30.600 30.739 -0.140 RESID 74 (E): H 8.780 8.780 8.126 0.654 RESID 75 (V): N 123.500 123.500 122.184 1.316 RESID 75 (V): HA 5.040 5.040 4.455 0.585 RESID 75 (V): C 174.100 174.100 174.047 0.053 RESID 75 (V): CA 62.500 62.500 60.238 2.262 RESID 75 (V): CB 34.000 34.000 35.581 -1.581 RESID 75 (V): H 7.870 7.870 8.332 -0.462 RESID 76 (Y): N 125.000 125.000 124.533 0.467 RESID 76 (Y): HA 5.240 5.240 4.746 0.494 RESID 76 (Y): C 174.300 174.300 172.995 1.305 RESID 76 (Y): CA 57.800 57.800 55.838 1.962 RESID 76 (Y): CB 43.700 43.700 41.173 2.526 RESID 76 (Y): H 9.360 9.360 8.600 0.760 RESID 77 (Y): N 120.500 120.500 126.796 -6.296 RESID 77 (Y): HA 5.880 5.880 4.119 1.761 RESID 77 (Y): C 174.600 174.600 173.740 0.860 RESID 77 (Y): CA 58.000 58.000 56.789 1.211 RESID 77 (Y): CB 44.600 44.600 41.770 2.830 RESID 77 (Y): H 9.480 9.480 8.215 1.265 RESID 78 (S): N 125.100 125.100 122.652 2.448 RESID 78 (S): HA 4.830 4.830 4.954 -0.124 RESID 78 (S): C 174.300 174.300 174.352 -0.052 RESID 78 (S): CA 55.600 55.600 57.259 -1.659 RESID 78 (S): CB 64.400 64.400 63.951 0.449 RESID 78 (S): H 8.570 8.570 7.843 0.727 RESID 79 (E): N 130.000 130.000 126.673 3.327 RESID 79 (E): HA 3.980 3.980 4.107 -0.127 RESID 79 (E): C 178.600 178.600 177.462 1.138 RESID 79 (E): CA 60.100 60.100 61.104 -1.004 RESID 79 (E): CB 30.500 30.500 29.751 0.749 RESID 79 (E): H 8.670 8.670 9.032 -0.362 RESID 80 (E): N 118.900 118.900 119.410 -0.510 RESID 80 (E): HA 4.000 4.000 4.249 -0.249 RESID 80 (E): C 177.700 177.700 176.705 0.995 RESID 80 (E): CA 60.000 60.000 58.641 1.359 RESID 80 (E): CB 30.500 30.500 28.864 1.636 RESID 80 (E): H 8.560 8.560 8.779 -0.219 RESID 81 (A): N 117.600 117.600 120.273 -2.673 RESID 81 (A): HA 4.390 4.390 4.543 -0.153 RESID 81 (A): C 176.000 176.000 176.847 -0.847 RESID 81 (A): CA 52.400 52.400 51.794 0.606 RESID 81 (A): CB 20.600 20.600 18.870 1.730 RESID 81 (A): H 7.410 7.410 8.158 -0.748 RESID 82 (K): N 118.300 118.300 117.364 0.936 RESID 82 (K): HA 3.870 3.870 3.764 0.106 RESID 82 (K): C 175.100 175.100 174.439 0.661 RESID 82 (K): CA 57.200 57.200 57.261 -0.061 RESID 82 (K): CB 30.300 30.300 29.394 0.906 RESID 82 (K): H 7.830 7.830 7.981 -0.151 RESID 83 (K): N 118.400 118.400 118.189 0.211 RESID 83 (K): HA 5.440 5.440 4.434 1.006 RESID 83 (K): C 172.400 172.400 173.694 -1.294 RESID 83 (K): CA 55.500 55.500 55.148 0.352 RESID 83 (K): CB 40.100 40.100 36.489 3.611 RESID 83 (K): H 7.150 7.150 7.099 0.051 RESID 84 (K): N 130.000 130.000 124.697 5.303 RESID 84 (K): HA 5.680 5.680 3.910 1.770 RESID 84 (K): C 174.900 174.900 173.940 0.960 RESID 84 (K): CA 55.700 55.700 53.782 1.918 RESID 84 (K): CB 38.000 38.000 36.120 1.880 RESID 84 (K): H 9.540 9.540 8.197 1.343 RESID 85 (V): N 121.100 121.100 117.927 3.173 RESID 85 (V): HA 4.980 4.980 4.925 0.055 RESID 85 (V): C 173.000 173.000 174.059 -1.059 RESID 85 (V): CA 61.400 61.400 59.803 1.597 RESID 85 (V): CB 36.700 36.700 35.344 1.355 RESID 85 (V): H 9.510 9.510 7.877 1.633 RESID 86 (E): N 123.700 123.700 127.613 -3.913 RESID 86 (E): HA 5.320 5.320 4.868 0.452 RESID 86 (E): C 175.800 175.800 174.784 1.016 RESID 86 (E): CA 54.700 54.700 54.056 0.644 RESID 86 (E): CB 34.200 34.200 33.358 0.842 RESID 86 (E): H 8.830 8.830 8.970 -0.140 RESID 87 (V): N 125.400 125.400 128.442 -3.042 RESID 87 (V): HA 4.170 4.170 4.033 0.137 RESID 87 (V): C 176.000 176.000 174.608 1.392 RESID 87 (V): CA 63.500 63.500 63.659 -0.159 RESID 87 (V): CB 32.000 32.000 32.086 -0.086 RESID 87 (V): H 8.760 8.760 8.748 0.012 RESID 88 (L): N 128.000 128.000 129.988 -1.988 RESID 88 (L): HA 4.390 4.390 4.563 -0.173 RESID 88 (L): C 177.200 177.200 177.031 0.169 RESID 88 (L): CA 57.000 57.000 56.444 0.556 RESID 88 (L): CB 44.200 44.200 42.578 1.621 RESID 88 (L): H 8.990 8.990 8.274 0.716 RESID 89 (D): N 113.900 113.900 116.454 -2.554 RESID 89 (D): HA 4.780 4.780 4.972 -0.192 RESID 89 (D): C 173.900 173.900 174.166 -0.266 RESID 89 (D): CA 55.900 55.900 54.149 1.751 RESID 89 (D): CB 46.600 46.600 44.889 1.711 RESID 89 (D): H 7.140 7.140 8.769 -1.629 RESID 90 (T): N 119.500 119.500 119.113 0.387 RESID 90 (T): HA 3.800 3.800 4.314 -0.514 RESID 90 (T): C 169.800 169.800 172.253 -2.453 RESID 90 (T): CA 61.500 61.500 62.089 -0.589 RESID 90 (T): CB 69.200 69.200 70.732 -1.532 RESID 90 (T): H 8.070 8.070 8.327 -0.257 RESID 91 (D): N 122.400 122.400 125.998 -3.598 RESID 91 (D): HA 4.850 4.850 4.487 0.363 RESID 91 (D): C 176.800 176.800 175.685 1.115 RESID 91 (D): CA 53.900 53.900 53.054 0.846 RESID 91 (D): CB 41.900 41.900 42.701 -0.801 RESID 91 (D): H 6.790 6.790 8.039 -1.249 RESID 92 (Y): N 115.100 115.100 115.923 -0.823 RESID 92 (Y): HA 3.510 3.510 3.835 -0.325 RESID 92 (Y): C 173.900 173.900 175.576 -1.676 RESID 92 (Y): CA 62.300 62.300 58.450 3.850 RESID 92 (Y): CB 36.600 36.600 35.491 1.109 RESID 92 (Y): H 9.420 9.420 7.285 2.135 RESID 93 (K): N 112.300 112.300 118.484 -6.184 RESID 93 (K): HA 4.670 4.670 4.059 0.611 RESID 93 (K): C 175.600 175.600 176.374 -0.774 RESID 93 (K): CA 59.500 59.500 58.156 1.344 RESID 93 (K): CB 37.800 37.800 32.684 5.117 RESID 93 (K): H 8.080 8.080 8.228 -0.148 RESID 94 (S): N 120.300 120.300 107.882 12.418 RESID 94 (S): HA 4.820 4.820 4.531 0.289 RESID 94 (S): CA 61.200 61.200 58.440 2.760 RESID 94 (S): CB 68.800 68.800 65.661 3.139 RESID 94 (S): H 11.420 11.420 7.589 3.831 RESID 95 (Y): N 122.700 122.700 116.483 6.217 RESID 95 (Y): HA 6.150 6.150 5.233 0.917 RESID 95 (Y): C 173.500 173.500 172.890 0.610 RESID 95 (Y): CA 58.600 58.600 57.146 1.454 RESID 95 (Y): CB 42.600 42.600 40.076 2.524 RESID 95 (Y): H 8.490 8.490 7.123 1.367 RESID 96 (A): N 120.900 120.900 121.105 -0.205 RESID 96 (A): HA 4.550 4.550 4.758 -0.208 RESID 96 (A): C 174.700 174.700 174.922 -0.222 RESID 96 (A): CA 53.500 53.500 51.578 1.922 RESID 96 (A): CB 23.700 23.700 22.426 1.274 RESID 96 (A): H 9.010 9.010 8.317 0.693 RESID 97 (V): N 121.700 121.700 124.216 -2.516 RESID 97 (V): HA 5.020 5.020 5.231 -0.211 RESID 97 (V): C 174.300 174.300 174.735 -0.435 RESID 97 (V): CA 63.200 63.200 61.506 1.694 RESID 97 (V): CB 33.600 33.600 34.367 -0.767 RESID 97 (V): H 9.310 9.310 9.188 0.122 RESID 98 (I): N 129.600 129.600 126.881 2.719 RESID 98 (I): HA 5.050 5.050 4.918 0.132 RESID 98 (I): C 174.000 174.000 173.269 0.731 RESID 98 (I): CA 59.200 59.200 59.230 -0.030 RESID 98 (I): CB 42.700 42.700 42.625 0.075 RESID 98 (I): H 9.550 9.550 8.368 1.182 RESID 99 (Y): N 128.100 128.100 129.802 -1.702 RESID 99 (Y): HA 5.260 5.260 4.897 0.363 RESID 99 (Y): C 173.700 173.700 173.465 0.235 RESID 99 (Y): CA 57.700 57.700 56.718 0.982 RESID 99 (Y): CB 42.200 42.200 39.506 2.694 RESID 99 (Y): H 9.550 9.550 8.791 0.759 RESID 100 (A): N 134.400 134.400 131.288 3.112 RESID 100 (A): HA 5.720 5.720 4.892 0.828 RESID 100 (A): C 175.500 175.500 175.263 0.237 RESID 100 (A): CA 51.400 51.400 49.954 1.446 RESID 100 (A): CB 24.900 24.900 22.079 2.821 RESID 100 (A): H 9.610 9.610 8.463 1.147 RESID 101 (T): N 116.200 116.200 117.054 -0.854 RESID 101 (T): HA 5.450 5.450 4.628 0.822 RESID 101 (T): C 173.600 173.600 172.461 1.139 RESID 101 (T): CA 62.000 62.000 61.239 0.761 RESID 101 (T): CB 73.100 73.100 71.370 1.730 RESID 101 (T): H 9.430 9.430 8.232 1.198 RESID 102 (R): N 125.700 125.700 127.823 -2.123 RESID 102 (R): HA 5.210 5.210 4.639 0.571 RESID 102 (R): C 173.900 173.900 173.747 0.153 RESID 102 (R): CA 55.500 55.500 54.751 0.749 RESID 102 (R): CB 36.100 36.100 33.611 2.489 RESID 102 (R): H 8.970 8.970 8.249 0.721 RESID 103 (V): N 122.100 122.100 126.411 -4.311 RESID 103 (V): HA 4.770 4.770 4.545 0.225 RESID 103 (V): C 175.700 175.700 174.091 1.609 RESID 103 (V): CA 62.400 62.400 60.695 1.705 RESID 103 (V): CB 33.400 33.400 33.586 -0.185 RESID 103 (V): H 7.870 7.870 7.977 -0.107 RESID 104 (K): N 130.100 130.100 127.317 2.783 RESID 104 (K): HA 4.460 4.460 4.549 -0.089 RESID 104 (K): C 175.400 175.400 175.555 -0.155 RESID 104 (K): CA 56.000 56.000 54.413 1.587 RESID 104 (K): CB 36.400 36.400 34.247 2.153 RESID 104 (K): H 8.980 8.980 8.562 0.418 RESID 106 (G): N 136.200 136.200 112.880 23.320 RESID 106 (G): CA 46.400 46.400 45.170 1.230 RESID 106 (G): H 8.330 8.330 8.402 -0.072 RESID 107 (R): N 121.300 121.300 120.738 0.562 RESID 107 (R): HA 4.670 4.670 4.698 -0.028 RESID 107 (R): C 174.500 174.500 174.722 -0.222 RESID 107 (R): CA 55.400 55.400 54.848 0.552 RESID 107 (R): CB 33.200 33.200 33.435 -0.235 RESID 107 (R): H 7.880 7.880 8.018 -0.138 RESID 108 (T): N 118.800 118.800 117.637 1.163 RESID 108 (T): HA 4.490 4.490 4.554 -0.064 RESID 108 (T): C 173.400 173.400 173.434 -0.034 RESID 108 (T): CA 64.100 64.100 61.501 2.599 RESID 108 (T): CB 69.800 69.800 70.671 -0.871 RESID 108 (T): H 8.650 8.650 8.353 0.297 RESID 109 (L): N 128.900 128.900 123.956 4.944 RESID 109 (L): HA 4.730 4.730 4.688 0.042 RESID 109 (L): C 175.700 175.700 174.348 1.352 RESID 109 (L): CA 54.300 54.300 53.908 0.391 RESID 109 (L): CB 46.500 46.500 46.121 0.379 RESID 109 (L): H 9.220 9.220 8.390 0.830 RESID 110 (H): N 116.200 116.200 119.213 -3.013 RESID 110 (H): HA 6.040 6.040 5.097 0.943 RESID 110 (H): C 175.300 175.300 173.396 1.904 RESID 110 (H): CA 55.300 55.300 54.347 0.952 RESID 110 (H): CB 34.500 34.500 32.336 2.164 RESID 110 (H): H 8.490 8.490 7.861 0.629 RESID 111 (M): N 123.400 123.400 117.342 6.058 RESID 111 (M): HA 4.550 4.550 4.954 -0.404 RESID 111 (M): C 174.000 174.000 173.448 0.552 RESID 111 (M): CA 56.600 56.600 54.901 1.699 RESID 111 (M): CB 37.800 37.800 37.101 0.699 RESID 111 (M): H 9.090 9.090 9.059 0.031 RESID 112 (M): N 122.900 122.900 120.853 2.047 RESID 112 (M): HA 5.670 5.670 5.214 0.456 RESID 112 (M): C 175.400 175.400 175.074 0.326 RESID 112 (M): CA 55.100 55.100 54.377 0.723 RESID 112 (M): CB 37.200 37.200 36.627 0.573 RESID 112 (M): H 9.120 9.120 8.980 0.140 RESID 113 (R): N 119.500 119.500 123.176 -3.676 RESID 113 (R): HA 5.050 5.050 5.104 -0.054 RESID 113 (R): C 173.800 173.800 174.180 -0.380 RESID 113 (R): CA 56.000 56.000 55.261 0.739 RESID 113 (R): CB 38.600 38.600 33.764 4.836 RESID 113 (R): H 9.390 9.390 8.617 0.773 RESID 114 (L): N 124.400 124.400 125.129 -0.729 RESID 114 (L): HA 5.030 5.030 5.003 0.027 RESID 114 (L): C 174.200 174.200 174.392 -0.192 RESID 114 (L): CA 54.100 54.100 53.219 0.881 RESID 114 (L): CB 43.900 43.900 44.391 -0.491 RESID 114 (L): H 8.020 8.020 9.112 -1.092 RESID 115 (Y): N 126.000 126.000 125.733 0.267 RESID 115 (Y): HA 5.800 5.800 5.558 0.242 RESID 115 (Y): C 176.500 176.500 175.780 0.720 RESID 115 (Y): CA 58.000 58.000 56.673 1.327 RESID 115 (Y): CB 42.900 42.900 41.701 1.199 RESID 115 (Y): H 9.540 9.540 9.281 0.259 RESID 116 (S): N 113.200 113.200 114.332 -1.132 RESID 116 (S): HA 5.840 5.840 5.192 0.648 RESID 116 (S): C 175.400 175.400 174.593 0.807 RESID 116 (S): CA 56.600 56.600 56.111 0.489 RESID 116 (S): CB 67.700 67.700 65.227 2.473 RESID 116 (S): H 9.930 9.930 8.427 1.503 RESID 117 (R): N 130.500 130.500 126.757 3.743 RESID 117 (R): HA 3.680 3.680 4.277 -0.597 RESID 117 (R): C 175.400 175.400 176.046 -0.646 RESID 117 (R): CA 58.300 58.300 56.555 1.745 RESID 117 (R): CB 32.500 32.500 30.606 1.894 RESID 117 (R): H 8.350 8.350 8.178 0.172 RESID 118 (S): N 111.300 111.300 110.933 0.367 RESID 118 (S): HA 4.990 4.990 4.865 0.125 RESID 118 (S): C 173.400 173.400 171.764 1.636 RESID 118 (S): CA 54.800 54.800 55.062 -0.262 RESID 118 (S): CB 65.800 65.800 65.094 0.706 RESID 118 (S): H 7.980 7.980 7.446 0.534 RESID 119 (P): HA 3.970 3.970 3.743 0.227 RESID 119 (P): C 175.500 175.500 176.522 -1.022 RESID 119 (P): CA 65.100 65.100 64.121 0.979 RESID 119 (P): CB 32.200 32.200 31.914 0.286 RESID 120 (E): N 117.500 117.500 116.616 0.884 RESID 120 (E): HA 4.260 4.260 4.312 -0.052 RESID 120 (E): C 174.500 174.500 175.968 -1.468 RESID 120 (E): CA 55.800 55.800 56.038 -0.239 RESID 120 (E): CB 29.700 29.700 30.407 -0.707 RESID 120 (E): H 7.410 7.410 7.489 -0.079 RESID 121 (V): N 124.900 124.900 120.681 4.219 RESID 121 (V): HA 4.140 4.140 4.180 -0.040 RESID 121 (V): C 174.400 174.400 175.899 -1.499 RESID 121 (V): CA 61.700 61.700 61.441 0.259 RESID 121 (V): CB 34.100 34.100 33.337 0.763 RESID 121 (V): H 7.900 7.900 8.279 -0.379 RESID 122 (S): N 124.500 124.500 124.945 -0.445 RESID 122 (S): HA 4.750 4.750 4.832 -0.082 RESID 122 (S): CA 57.300 57.300 56.045 1.255 RESID 122 (S): CB 64.500 64.500 63.368 1.132 RESID 122 (S): H 8.680 8.680 8.531 0.149 RESID 123 (P): C 175.600 175.600 177.843 -2.243 RESID 123 (P): CA 65.900 65.900 65.325 0.575 RESID 124 (A): N 120.100 120.100 121.660 -1.560 RESID 124 (A): HA 4.070 4.070 4.166 -0.096 RESID 124 (A): C 179.900 179.900 179.502 0.398 RESID 124 (A): CA 55.800 55.800 54.436 1.364 RESID 124 (A): CB 19.100 19.100 17.924 1.177 RESID 124 (A): H 8.030 8.030 8.322 -0.292 RESID 125 (A): N 121.100 121.100 121.345 -0.245 RESID 125 (A): HA 3.430 3.430 3.218 0.212 RESID 125 (A): C 179.200 179.200 179.594 -0.394 RESID 125 (A): CA 55.600 55.600 54.656 0.944 RESID 125 (A): CB 19.200 19.200 18.355 0.845 RESID 125 (A): H 7.510 7.510 8.157 -0.647 RESID 126 (T): N 113.200 113.200 114.321 -1.121 RESID 126 (T): HA 4.150 4.150 4.113 0.037 RESID 126 (T): C 176.100 176.100 176.250 -0.150 RESID 126 (T): CA 68.900 68.900 66.711 2.189 RESID 126 (T): CB 67.700 67.700 68.633 -0.933 RESID 126 (T): H 7.820 7.820 7.817 0.003 RESID 127 (A): N 123.100 123.100 124.975 -1.875 RESID 127 (A): HA 4.080 4.080 4.197 -0.117 RESID 127 (A): C 181.100 181.100 179.151 1.949 RESID 127 (A): CA 56.200 56.200 54.888 1.312 RESID 127 (A): CB 18.700 18.700 18.215 0.485 RESID 127 (A): H 7.900 7.900 7.525 0.375 RESID 128 (I): N 120.900 120.900 119.833 1.067 RESID 128 (I): HA 3.740 3.740 3.773 -0.033 RESID 128 (I): C 177.300 177.300 177.166 0.134 RESID 128 (I): CA 65.600 65.600 63.622 1.978 RESID 128 (I): CB 39.400 39.400 36.744 2.656 RESID 128 (I): H 7.640 7.640 8.370 -0.730 RESID 129 (F): N 120.300 120.300 120.742 -0.442 RESID 129 (F): HA 4.010 4.010 4.146 -0.136 RESID 129 (F): C 176.100 176.100 177.495 -1.395 RESID 129 (F): CA 63.300 63.300 61.606 1.694 RESID 129 (F): CB 40.900 40.900 38.754 2.146 RESID 129 (F): H 8.250 8.250 7.655 0.595 RESID 130 (R): N 116.300 116.300 119.992 -3.692 RESID 130 (R): HA 3.560 3.560 3.822 -0.262 RESID 130 (R): C 179.400 179.400 178.617 0.783 RESID 130 (R): CA 61.100 61.100 58.435 2.665 RESID 130 (R): CB 30.600 30.600 29.637 0.963 RESID 130 (R): H 8.650 8.650 7.957 0.693 RESID 131 (K): N 122.200 122.200 120.628 1.572 RESID 131 (K): HA 4.030 4.030 3.948 0.082 RESID 131 (K): C 179.300 179.300 179.031 0.269 RESID 131 (K): CA 60.500 60.500 59.875 0.625 RESID 131 (K): CB 33.200 33.200 32.177 1.023 RESID 131 (K): H 8.020 8.020 8.352 -0.332 RESID 132 (L): N 120.300 120.300 119.003 1.297 RESID 132 (L): HA 3.930 3.930 4.068 -0.138 RESID 132 (L): C 179.600 179.600 179.106 0.494 RESID 132 (L): CA 58.600 58.600 57.753 0.847 RESID 132 (L): CB 42.500 42.500 41.223 1.277 RESID 132 (L): H 8.450 8.450 7.999 0.451 RESID 133 (A): N 122.400 122.400 120.780 1.620 RESID 133 (A): HA 3.970 3.970 3.695 0.275 RESID 133 (A): C 180.400 180.400 179.695 0.705 RESID 133 (A): CA 56.000 56.000 54.915 1.085 RESID 133 (A): CB 16.900 16.900 18.097 -1.197 RESID 133 (A): H 8.750 8.750 8.043 0.707 RESID 134 (G): N 107.400 107.400 106.577 0.823 RESID 134 (G): C 178.200 178.200 176.723 1.477 RESID 134 (G): CA 48.100 48.100 46.604 1.496 RESID 134 (G): H 8.130 8.130 8.573 -0.443 RESID 135 (E): N 121.900 121.900 121.022 0.878 RESID 135 (E): HA 4.050 4.050 4.009 0.041 RESID 135 (E): C 177.400 177.400 177.704 -0.304 RESID 135 (E): CA 59.300 59.300 58.496 0.804 RESID 135 (E): CB 30.400 30.400 29.716 0.684 RESID 135 (E): H 7.730 7.730 7.723 0.007 RESID 136 (R): N 118.000 118.000 117.453 0.547 RESID 136 (R): HA 4.150 4.150 4.237 -0.087 RESID 136 (R): C 173.500 173.500 174.841 -1.341 RESID 136 (R): CA 55.800 55.800 54.317 1.483 RESID 136 (R): CB 28.900 28.900 28.949 -0.049 RESID 136 (R): H 7.130 7.130 7.052 0.078 RESID 137 (N): N 109.600 109.600 114.773 -5.173 RESID 137 (N): HA 4.150 4.150 4.324 -0.174 RESID 137 (N): C 174.200 174.200 174.151 0.049 RESID 137 (N): CA 56.000 56.000 54.385 1.615 RESID 137 (N): CB 37.200 37.200 36.968 0.232 RESID 137 (N): H 7.560 7.560 8.062 -0.502 RESID 138 (Y): N 118.600 118.600 117.922 0.678 RESID 138 (Y): HA 5.290 5.290 4.658 0.632 RESID 138 (Y): C 175.900 175.900 176.445 -0.545 RESID 138 (Y): CA 57.700 57.700 55.164 2.536 RESID 138 (Y): CB 37.600 37.600 37.523 0.077 RESID 138 (Y): H 8.020 8.020 7.887 0.133 RESID 139 (T): N 115.000 115.000 115.552 -0.552 RESID 139 (T): HA 4.420 4.420 4.351 0.070 RESID 139 (T): C 175.500 175.500 175.951 -0.451 RESID 139 (T): CA 61.400 61.400 60.260 1.140 RESID 139 (T): CB 71.400 71.400 71.152 0.248 RESID 139 (T): H 7.740 7.740 7.862 -0.122 RESID 140 (D): N 117.900 117.900 123.638 -5.738 RESID 140 (D): HA 4.260 4.260 4.229 0.031 RESID 140 (D): C 178.400 178.400 178.390 0.010 RESID 140 (D): CA 59.000 59.000 57.521 1.479 RESID 140 (D): CB 41.800 41.800 39.925 1.875 RESID 140 (D): H 8.630 8.630 8.897 -0.267 RESID 141 (E): N 116.800 116.800 118.576 -1.776 RESID 141 (E): HA 4.270 4.270 4.080 0.190 RESID 141 (E): C 176.200 176.200 177.544 -1.344 RESID 141 (E): CA 59.100 59.100 58.130 0.970 RESID 141 (E): CB 30.100 30.100 29.116 0.984 RESID 141 (E): H 8.500 8.500 8.069 0.431 RESID 142 (M): N 117.400 117.400 113.830 3.570 RESID 142 (M): HA 4.490 4.490 4.304 0.186 RESID 142 (M): C 172.900 172.900 175.783 -2.883 RESID 142 (M): CA 57.100 57.100 57.106 -0.006 RESID 142 (M): CB 33.400 33.400 33.496 -0.096 RESID 142 (M): H 7.960 7.960 7.862 0.098 RESID 143 (V): N 116.800 116.800 119.270 -2.470 RESID 143 (V): HA 4.790 4.790 4.943 -0.153 RESID 143 (V): C 175.600 175.600 174.205 1.395 RESID 143 (V): CA 62.200 62.200 59.613 2.587 RESID 143 (V): CB 34.500 34.500 33.875 0.625 RESID 143 (V): H 7.120 7.120 7.784 -0.664 RESID 144 (A): N 131.000 131.000 132.450 -1.450 RESID 144 (A): HA 4.810 4.810 4.824 -0.014 RESID 144 (A): C 175.800 175.800 176.376 -0.576 RESID 144 (A): CA 51.500 51.500 50.643 0.857 RESID 144 (A): CB 22.600 22.600 21.740 0.860 RESID 144 (A): H 9.600 9.600 8.542 1.058 RESID 145 (M): N 122.400 122.400 122.712 -0.312 RESID 145 (M): HA 4.890 4.890 4.561 0.329 RESID 145 (M): C 176.900 176.900 176.022 0.878 RESID 145 (M): CA 54.000 54.000 54.272 -0.272 RESID 145 (M): CB 30.100 30.100 32.319 -2.219 RESID 145 (M): H 8.630 8.630 8.682 -0.052 RESID 146 (L): N 125.400 125.400 126.062 -0.662 RESID 146 (L): HA 4.540 4.540 4.858 -0.318 RESID 146 (L): C 174.500 174.500 174.691 -0.191 RESID 146 (L): CA 53.900 53.900 51.381 2.519 RESID 146 (L): CB 42.800 42.800 44.090 -1.290 RESID 146 (L): H 7.880 7.880 8.418 -0.538 RESID 147 (P): HA 4.580 4.580 4.767 -0.187 RESID 147 (P): C 176.200 176.200 177.304 -1.104 RESID 147 (P): CA 63.300 63.300 62.151 1.149 RESID 147 (P): CB 33.600 33.600 33.066 0.534 RESID 148 (R): N 120.700 120.700 118.476 2.224 RESID 148 (R): HA 4.270 4.270 3.944 0.326 RESID 148 (R): C 175.500 175.500 175.939 -0.439 RESID 148 (R): CA 58.300 58.300 57.783 0.516 RESID 148 (R): CB 32.400 32.400 29.737 2.663 RESID 148 (R): H 8.540 8.540 8.642 -0.102 RESID 149 (Q): N 115.000 115.000 120.048 -5.048 RESID 149 (Q): HA 4.720 4.720 4.154 0.566 RESID 149 (Q): C 174.300 174.300 175.482 -1.182 RESID 149 (Q): CA 55.900 55.900 56.955 -1.055 RESID 149 (Q): CB 29.700 29.700 28.915 0.785 RESID 149 (Q): H 7.770 7.770 8.100 -0.330 RESID 150 (E): N 117.800 117.800 123.471 -5.671 RESID 150 (E): HA 4.470 4.470 4.551 -0.081 RESID 150 (E): C 175.800 175.800 175.370 0.430 RESID 150 (E): CA 56.300 56.300 54.981 1.319 RESID 150 (E): CB 32.400 32.400 31.098 1.302 RESID 150 (E): H 8.570 8.570 8.491 0.079 RESID 151 (E): N 119.200 119.200 121.914 -2.714 RESID 151 (E): HA 4.260 4.260 4.495 -0.235 RESID 151 (E): C 176.000 176.000 175.509 0.491 RESID 151 (E): CA 59.500 59.500 57.096 2.405 RESID 151 (E): CB 32.200 32.200 30.507 1.693 RESID 151 (E): H 8.000 8.000 9.028 -1.028 RESID 152 (C): N 122.100 122.100 118.869 3.231 RESID 152 (C): HA 5.140 5.140 4.983 0.157 RESID 152 (C): C 172.800 172.800 173.290 -0.490 RESID 152 (C): CA 54.000 54.000 57.806 -3.807 RESID 152 (C): CB 34.900 34.900 30.583 4.317 RESID 152 (C): H 9.620 9.620 8.035 1.585 RESID 153 (T): N 118.000 118.000 114.075 3.925 RESID 153 (T): HA 4.860 4.860 4.600 0.260 RESID 153 (T): C 173.000 173.000 173.786 -0.786 RESID 153 (T): CA 59.800 59.800 61.453 -1.653 RESID 153 (T): CB 72.500 72.500 70.081 2.419 RESID 153 (T): H 8.490 8.490 8.149 0.341 RESID 154 (V): N 114.900 114.900 117.580 -2.680 RESID 154 (V): HA 4.120 4.120 4.346 -0.226 RESID 154 (V): C 175.500 175.500 175.430 0.070 RESID 154 (V): CA 62.000 62.000 62.062 -0.062 RESID 154 (V): CB 33.100 33.100 32.694 0.406 RESID 154 (V): H 6.920 6.920 8.109 -1.189 RESID 155 (D): N 124.100 124.100 122.647 1.453 RESID 155 (D): HA 4.490 4.490 4.576 -0.086 RESID 155 (D): C 175.800 175.800 175.451 0.349 RESID 155 (D): CA 55.700 55.700 54.374 1.326 RESID 155 (D): CB 42.300 42.300 41.564 0.736 RESID 155 (D): H 8.390 8.390 8.433 -0.043 RESID 156 (E): N 121.000 121.000 120.166 0.834 RESID 156 (E): HA 4.170 4.170 4.577 -0.407 RESID 156 (E): C 175.400 175.400 176.110 -0.710 RESID 156 (E): CA 57.500 57.500 55.659 1.841 RESID 156 (E): CB 31.400 31.400 29.797 1.603 RESID 156 (E): H 8.450 8.450 8.556 -0.106 N HA C CA CB H RESID 5 (D): 0.570 0.045 0.044 -1.560 1.349 -0.286 RESID 6 (R): 3.290 ----- -0.186 -0.375 0.812 0.093 RESID 7 (S): -0.151 ----- ----- 1.089 1.156 -0.181 RESID 8 (E): 2.022 0.257 -0.578 0.442 1.577 -0.078 RESID 9 (I): -5.566 0.640 -0.085 2.797 2.837 0.499 RESID 10 (A): -1.795 -0.457 0.429 -0.065 1.363 -0.756 RESID 11 (G): -1.098 ----- -0.008 0.403 ----- 0.228 RESID 12 (K): 0.660 -0.072 1.787 2.187 0.275 1.056 RESID 13 (W): -0.481 -0.363 -1.172 1.328 3.508 -0.162 RESID 14 (Y): -4.617 0.001 0.636 1.281 -0.076 0.330 RESID 15 (V): 0.551 0.224 0.351 1.347 -0.620 0.089 RESID 16 (V): -6.528 0.063 2.031 1.508 0.476 -0.662 RESID 17 (A): 1.474 0.190 -0.720 0.775 2.732 0.229 RESID 18 (L): -0.332 -0.483 0.991 1.726 4.135 0.288 RESID 19 (A): 0.318 -0.129 -1.591 1.459 0.347 -0.712 RESID 20 (S): -1.636 -0.810 -1.809 -0.118 -0.926 -0.860 RESID 21 (N): 0.726 0.465 1.885 -0.616 -0.403 -0.516 RESID 22 (T): -5.625 0.578 0.368 2.073 3.184 0.481 RESID 23 (E): -6.635 1.003 0.545 1.933 1.073 0.566 RESID 24 (F): 0.294 -0.167 -1.966 2.716 3.510 2.152 RESID 25 (F): 2.126 -0.642 -1.589 5.196 2.581 0.730 RESID 26 (L): -6.359 -0.283 0.893 0.150 0.426 -0.582 RESID 27 (R): -1.349 0.128 0.455 0.514 2.232 -0.456 RESID 28 (E): -1.469 0.040 -0.698 -1.832 0.808 -0.047 RESID 29 (K): 0.071 0.049 -0.210 0.835 -0.917 -0.792 RESID 30 (D): 2.012 -0.195 -0.349 1.138 -0.032 0.510 RESID 31 (K): 0.102 0.077 0.275 -0.286 1.333 -0.172 RESID 32 (M): 2.820 -0.089 0.559 1.765 -0.089 -0.095 RESID 33 (K): 3.263 0.127 -3.314 2.050 4.741 0.407 RESID 34 (M): -2.125 -0.225 -1.805 2.389 2.295 0.198 RESID 35 (A): -0.081 0.418 0.294 0.077 1.359 -1.015 RESID 36 (M): 2.389 -0.143 -1.964 3.885 3.418 -0.113 RESID 37 (A): 1.663 0.714 0.744 -0.636 1.679 0.149 RESID 38 (R): -0.325 0.270 1.053 -0.008 0.734 1.213 RESID 39 (I): 0.303 0.155 0.829 1.169 0.311 0.336 RESID 40 (S): 0.912 -0.178 ----- 1.485 0.529 -0.163 RESID 41 (F): -1.209 0.001 0.868 2.674 1.965 0.118 RESID 42 (L): -0.772 0.311 -1.085 0.073 1.008 0.589 RESID 43 (G): 4.232 ----- 0.023 0.974 ----- 0.482 RESID 44 (E): 0.071 0.387 0.693 0.479 1.006 0.011 RESID 45 (D): 0.496 0.045 -1.388 0.181 1.780 0.148 RESID 46 (E): 0.724 0.441 0.542 0.843 0.913 -0.725 RESID 47 (L): 6.332 -0.055 -0.707 2.298 0.690 0.541 RESID 48 (K): 1.975 0.554 0.140 0.569 1.245 0.430 RESID 49 (V): 0.122 -0.075 0.261 1.743 -0.814 0.617 RESID 50 (S): -1.054 0.147 ----- 0.707 -0.347 -0.445 RESID 51 (Y): -0.385 0.185 2.683 1.305 1.893 0.632 RESID 52 (A): -1.989 -0.140 -0.312 2.247 0.486 -0.705 RESID 53 (V): 0.025 0.146 0.489 0.424 0.933 1.071 RESID 54 (P): ----- 0.107 ----- 2.284 1.153 ----- RESID 55 (K): -3.072 0.204 ----- 0.920 0.069 -0.247 RESID 56 (P): ----- 0.084 -0.045 1.106 0.260 ----- RESID 57 (N): -0.588 0.064 -0.667 0.634 0.530 0.076 RESID 58 (G): -0.253 ----- -1.055 1.841 ----- -0.269 RESID 60 (R): 7.050 -0.081 0.195 1.032 -0.736 0.705 RESID 61 (K): -0.040 0.072 0.893 0.946 0.981 0.087 RESID 62 (W): -2.834 -0.073 -1.701 1.408 1.131 -0.834 RESID 63 (E): -2.599 1.345 1.058 0.743 2.678 0.365 RESID 64 (T): 0.406 0.466 -0.667 1.757 0.441 0.963 RESID 65 (T): 0.058 0.783 0.183 0.271 0.598 0.008 RESID 66 (F): -1.278 0.112 -0.430 3.353 5.552 0.726 RESID 67 (K): -2.911 0.635 0.419 0.637 0.770 0.703 RESID 68 (K): 11.267 0.826 1.910 1.435 4.665 -0.157 RESID 69 (T): 6.320 -0.194 0.348 1.099 1.929 0.384 RESID 70 (S): -8.272 -0.421 -0.265 1.237 0.662 0.215 RESID 71 (D): -3.405 -0.005 -1.224 -0.431 2.119 -0.557 RESID 72 (D): 1.360 -0.227 -0.639 2.047 3.236 0.118 RESID 73 (G): -3.103 ----- -1.226 -0.489 ----- 0.283 RESID 74 (E): -1.620 -0.028 -1.040 -0.051 -0.140 0.654 RESID 75 (V): 1.316 0.585 0.053 2.262 -1.581 -0.462 RESID 76 (Y): 0.467 0.494 1.305 1.962 2.526 0.760 RESID 77 (Y): -6.296 1.761 0.860 1.211 2.830 1.265 RESID 78 (S): 2.448 -0.124 -0.052 -1.659 0.449 0.727 RESID 79 (E): 3.327 -0.127 1.138 -1.004 0.749 -0.362 RESID 80 (E): -0.510 -0.249 0.995 1.359 1.636 -0.219 RESID 81 (A): -2.673 -0.153 -0.847 0.606 1.730 -0.748 RESID 82 (K): 0.936 0.106 0.661 -0.061 0.906 -0.151 RESID 83 (K): 0.211 1.006 -1.294 0.352 3.611 0.051 RESID 84 (K): 5.303 1.770 0.960 1.918 1.880 1.343 RESID 85 (V): 3.173 0.055 -1.059 1.597 1.355 1.633 RESID 86 (E): -3.913 0.452 1.016 0.644 0.842 -0.140 RESID 87 (V): -3.042 0.137 1.392 -0.159 -0.086 0.012 RESID 88 (L): -1.988 -0.173 0.169 0.556 1.621 0.716 RESID 89 (D): -2.554 -0.192 -0.266 1.751 1.711 -1.629 RESID 90 (T): 0.387 -0.514 -2.453 -0.589 -1.532 -0.257 RESID 91 (D): -3.598 0.363 1.115 0.846 -0.801 -1.249 RESID 92 (Y): -0.823 -0.325 -1.676 3.850 1.109 2.135 RESID 93 (K): -6.184 0.611 -0.774 1.344 5.117 -0.148 RESID 94 (S): 12.418 0.289 ----- 2.760 3.139 3.831 RESID 95 (Y): 6.217 0.917 0.610 1.454 2.524 1.367 RESID 96 (A): -0.205 -0.208 -0.222 1.922 1.274 0.693 RESID 97 (V): -2.516 -0.211 -0.435 1.694 -0.767 0.122 RESID 98 (I): 2.719 0.132 0.731 -0.030 0.075 1.182 RESID 99 (Y): -1.702 0.363 0.235 0.982 2.694 0.759 RESID 100 (A): 3.112 0.828 0.237 1.446 2.821 1.147 RESID 101 (T): -0.854 0.822 1.139 0.761 1.730 1.198 RESID 102 (R): -2.123 0.571 0.153 0.749 2.489 0.721 RESID 103 (V): -4.311 0.225 1.609 1.705 -0.185 -0.107 RESID 104 (K): 2.783 -0.089 -0.155 1.587 2.153 0.418 RESID 106 (G): 23.320 ----- ----- 1.230 ----- -0.072 RESID 107 (R): 0.562 -0.028 -0.222 0.552 -0.235 -0.138 RESID 108 (T): 1.163 -0.064 -0.034 2.599 -0.871 0.297 RESID 109 (L): 4.944 0.042 1.352 0.391 0.379 0.830 RESID 110 (H): -3.013 0.943 1.904 0.952 2.164 0.629 RESID 111 (M): 6.058 -0.404 0.552 1.699 0.699 0.031 RESID 112 (M): 2.047 0.456 0.326 0.723 0.573 0.140 RESID 113 (R): -3.676 -0.054 -0.380 0.739 4.836 0.773 RESID 114 (L): -0.729 0.027 -0.192 0.881 -0.491 -1.092 RESID 115 (Y): 0.267 0.242 0.720 1.327 1.199 0.259 RESID 116 (S): -1.132 0.648 0.807 0.489 2.473 1.503 RESID 117 (R): 3.743 -0.597 -0.646 1.745 1.894 0.172 RESID 118 (S): 0.367 0.125 1.636 -0.262 0.706 0.534 RESID 119 (P): ----- 0.227 -1.022 0.979 0.286 ----- RESID 120 (E): 0.884 -0.052 -1.468 -0.239 -0.707 -0.079 RESID 121 (V): 4.219 -0.040 -1.499 0.259 0.763 -0.379 RESID 122 (S): -0.445 -0.082 ----- 1.255 1.132 0.149 RESID 123 (P): ----- ----- -2.243 0.575 ----- ----- RESID 124 (A): -1.560 -0.096 0.398 1.364 1.177 -0.292 RESID 125 (A): -0.245 0.212 -0.394 0.944 0.845 -0.647 RESID 126 (T): -1.121 0.037 -0.150 2.189 -0.933 0.003 RESID 127 (A): -1.875 -0.117 1.949 1.312 0.485 0.375 RESID 128 (I): 1.067 -0.033 0.134 1.978 2.656 -0.730 RESID 129 (F): -0.442 -0.136 -1.395 1.694 2.146 0.595 RESID 130 (R): -3.692 -0.262 0.783 2.665 0.963 0.693 RESID 131 (K): 1.572 0.082 0.269 0.625 1.023 -0.332 RESID 132 (L): 1.297 -0.138 0.494 0.847 1.277 0.451 RESID 133 (A): 1.620 0.275 0.705 1.085 -1.197 0.707 RESID 134 (G): 0.823 ----- 1.477 1.496 ----- -0.443 RESID 135 (E): 0.878 0.041 -0.304 0.804 0.684 0.007 RESID 136 (R): 0.547 -0.087 -1.341 1.483 -0.049 0.078 RESID 137 (N): -5.173 -0.174 0.049 1.615 0.232 -0.502 RESID 138 (Y): 0.678 0.632 -0.545 2.536 0.077 0.133 RESID 139 (T): -0.552 0.070 -0.451 1.140 0.248 -0.122 RESID 140 (D): -5.738 0.031 0.010 1.479 1.875 -0.267 RESID 141 (E): -1.776 0.190 -1.344 0.970 0.984 0.431 RESID 142 (M): 3.570 0.186 -2.883 -0.006 -0.096 0.098 RESID 143 (V): -2.470 -0.153 1.395 2.587 0.625 -0.664 RESID 144 (A): -1.450 -0.014 -0.576 0.857 0.860 1.058 RESID 145 (M): -0.312 0.329 0.878 -0.272 -2.219 -0.052 RESID 146 (L): -0.662 -0.318 -0.191 2.519 -1.290 -0.538 RESID 147 (P): ----- -0.187 -1.104 1.149 0.534 ----- RESID 148 (R): 2.224 0.326 -0.439 0.516 2.663 -0.102 RESID 149 (Q): -5.048 0.566 -1.182 -1.055 0.785 -0.330 RESID 150 (E): -5.671 -0.081 0.430 1.319 1.302 0.079 RESID 151 (E): -2.714 -0.235 0.491 2.405 1.693 -1.028 RESID 152 (C): 3.231 0.157 -0.490 -3.807 4.317 1.585 RESID 153 (T): 3.925 0.260 -0.786 -1.653 2.419 0.341 RESID 154 (V): -2.680 -0.226 0.070 -0.062 0.406 -1.189 RESID 155 (D): 1.453 -0.086 0.349 1.326 0.736 -0.043 RESID 156 (E): 0.834 -0.407 -0.710 1.841 1.603 -0.106 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 145 Average Difference: -0.035 +/- 3.755 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 147 Average Difference: -0.136 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 143 Average Difference: 0.035 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.542 ppm Count: 151 Average Difference: -1.037 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.835 ppm Count: 144 Average Difference: -1.170 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 145 Average Difference: -0.175 +/- 0.723 ppm