For BMRB entry 26060: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.084 0.716 RESID 4 (M): CA 55.350 55.350 55.383 -0.033 RESID 4 (M): CB 32.880 32.880 33.134 -0.254 RESID 5 (A): N 125.230 125.230 127.128 -1.898 RESID 5 (A): HA 4.350 4.350 4.427 -0.077 RESID 5 (A): CA 52.430 52.430 52.067 0.363 RESID 5 (A): CB 19.370 19.370 19.436 -0.066 RESID 5 (A): H 8.320 8.320 8.852 -0.532 RESID 6 (S): HA 4.490 4.490 4.566 -0.076 RESID 6 (S): CA 58.200 58.200 57.386 0.814 RESID 6 (S): CB 63.700 63.700 63.909 -0.209 RESID 7 (S): HA 4.530 4.530 4.721 -0.191 RESID 7 (S): CA 58.200 58.200 58.409 -0.209 RESID 7 (S): CB 63.700 63.700 63.229 0.471 RESID 8 (C): HA 4.610 4.610 4.726 -0.116 RESID 8 (C): C 173.500 173.500 173.345 0.155 RESID 8 (C): CA 58.340 58.340 56.293 2.047 RESID 8 (C): CB 28.490 28.490 28.983 -0.493 RESID 9 (A): N 124.700 124.700 128.915 -4.215 RESID 9 (A): HA 4.790 4.790 5.105 -0.315 RESID 9 (A): C 177.400 177.400 176.545 0.855 RESID 9 (A): CA 52.070 52.070 50.393 1.677 RESID 9 (A): CB 20.629 20.629 20.370 0.259 RESID 9 (A): H 7.960 7.960 8.536 -0.576 RESID 10 (V): N 120.124 120.124 124.678 -4.554 RESID 10 (V): HA 4.290 4.290 4.151 0.139 RESID 10 (V): C 173.900 173.900 175.083 -1.183 RESID 10 (V): CA 61.550 61.550 61.553 -0.003 RESID 10 (V): CB 34.900 34.900 32.735 2.165 RESID 10 (V): H 8.424 8.424 8.609 -0.185 RESID 11 (Q): N 125.818 125.818 127.225 -1.407 RESID 11 (Q): HA 5.560 5.560 5.243 0.317 RESID 11 (Q): C 175.400 175.400 175.616 -0.216 RESID 11 (Q): CA 54.123 54.123 54.517 -0.394 RESID 11 (Q): CB 32.029 32.029 30.392 1.637 RESID 11 (Q): H 8.636 8.636 8.517 0.119 RESID 12 (V): N 119.106 119.106 118.803 0.303 RESID 12 (V): HA 4.630 4.630 4.342 0.288 RESID 12 (V): C 173.800 173.800 174.195 -0.395 RESID 12 (V): CA 59.800 59.800 59.595 0.205 RESID 12 (V): CB 35.711 35.711 33.528 2.183 RESID 12 (V): H 8.827 8.827 8.687 0.140 RESID 13 (K): N 121.700 121.700 126.290 -4.590 RESID 13 (K): HA 5.200 5.200 5.274 -0.074 RESID 13 (K): C 175.030 175.030 175.220 -0.190 RESID 13 (K): CA 55.430 55.430 54.979 0.451 RESID 13 (K): CB 35.920 35.920 34.558 1.362 RESID 13 (K): H 8.234 8.234 8.605 -0.371 RESID 14 (L): N 119.100 119.100 126.346 -7.246 RESID 14 (L): HA 4.950 4.950 5.422 -0.472 RESID 14 (L): C 175.110 175.110 175.312 -0.202 RESID 14 (L): CA 53.357 53.357 53.494 -0.137 RESID 14 (L): CB 46.921 46.921 45.567 1.354 RESID 14 (L): H 8.840 8.840 8.420 0.420 RESID 15 (E): N 120.978 120.978 122.469 -1.491 RESID 15 (E): HA 4.990 4.990 5.177 -0.187 RESID 15 (E): C 173.800 173.800 174.891 -1.091 RESID 15 (E): CA 55.428 55.428 54.572 0.856 RESID 15 (E): CB 31.826 31.826 33.078 -1.252 RESID 15 (E): H 9.181 9.181 9.270 -0.089 RESID 16 (L): N 124.438 124.438 126.798 -2.360 RESID 16 (L): HA 5.110 5.110 5.329 -0.219 RESID 16 (L): C 174.700 174.700 176.097 -1.397 RESID 16 (L): CA 53.076 53.076 52.705 0.371 RESID 16 (L): CB 44.892 44.892 42.161 2.731 RESID 16 (L): H 8.891 8.891 8.808 0.083 RESID 17 (G): N 108.067 108.067 109.253 -1.186 RESID 17 (G): C 170.350 170.350 172.340 -1.990 RESID 17 (G): CA 46.984 46.984 44.965 2.019 RESID 17 (G): H 7.227 7.227 8.569 -1.342 RESID 18 (H): N 111.200 111.200 118.498 -7.298 RESID 18 (H): HA 5.620 5.620 5.882 -0.262 RESID 18 (H): C 172.400 172.400 172.762 -0.362 RESID 18 (H): CA 54.940 54.940 55.741 -0.801 RESID 18 (H): CB 34.160 34.160 32.502 1.658 RESID 18 (H): H 8.150 8.150 9.201 -1.051 RESID 19 (R): N 117.800 117.800 122.078 -4.278 RESID 19 (R): HA 5.100 5.100 4.848 0.252 RESID 19 (R): C 175.800 175.800 174.259 1.541 RESID 19 (R): CA 53.500 53.500 54.063 -0.563 RESID 19 (R): CB 34.650 34.650 34.881 -0.231 RESID 19 (R): H 9.010 9.010 8.899 0.111 RESID 20 (A): N 120.390 120.390 122.010 -1.620 RESID 20 (A): HA 5.530 5.530 5.590 -0.060 RESID 20 (A): C 175.800 175.800 175.084 0.716 RESID 20 (A): CA 52.190 52.190 50.933 1.257 RESID 20 (A): CB 23.750 23.750 23.191 0.559 RESID 20 (A): H 8.070 8.070 8.559 -0.489 RESID 21 (Q): N 121.790 121.790 121.398 0.392 RESID 21 (Q): HA 5.230 5.230 4.845 0.385 RESID 21 (Q): CA 54.330 54.330 54.849 -0.519 RESID 21 (Q): CB 32.900 32.900 32.572 0.328 RESID 21 (Q): H 9.240 9.240 8.981 0.259 RESID 22 (V): HA 3.630 3.630 4.579 -0.949 RESID 22 (V): C 176.500 176.500 176.129 0.371 RESID 22 (V): CA 63.030 63.030 61.072 1.958 RESID 22 (V): CB 31.600 31.600 33.015 -1.415 RESID 23 (R): N 127.840 127.840 125.649 2.191 RESID 23 (R): HA 4.130 4.130 4.587 -0.457 RESID 23 (R): CA 56.600 56.600 55.031 1.569 RESID 23 (R): CB 32.150 32.150 30.858 1.292 RESID 23 (R): H 8.720 8.720 8.362 0.358 RESID 24 (K): HA 4.040 4.040 4.103 -0.063 RESID 24 (K): C 176.960 176.960 176.217 0.743 RESID 24 (K): CA 58.800 58.800 57.934 0.867 RESID 24 (K): CB 32.060 32.060 32.598 -0.538 RESID 25 (K): N 115.870 115.870 119.752 -3.882 RESID 25 (K): HA 4.830 4.830 4.681 0.149 RESID 25 (K): CA 52.960 52.960 53.211 -0.251 RESID 25 (K): CB 35.080 35.080 33.020 2.059 RESID 25 (K): H 7.720 7.720 7.713 0.007 RESID 26 (P): HA 4.830 4.830 4.613 0.217 RESID 26 (P): C 177.400 177.400 177.064 0.336 RESID 26 (P): CA 62.650 62.650 62.878 -0.228 RESID 26 (P): CB 32.390 32.390 32.454 -0.064 RESID 27 (T): N 111.270 111.270 114.047 -2.777 RESID 27 (T): HA 4.530 4.530 4.236 0.294 RESID 27 (T): C 177.300 177.300 176.908 0.392 RESID 27 (T): CA 61.300 61.300 61.030 0.270 RESID 27 (T): CB 71.460 71.460 69.933 1.526 RESID 27 (T): H 8.380 8.380 8.142 0.238 RESID 28 (V): N 121.170 121.170 122.609 -1.439 RESID 28 (V): HA 3.883 3.883 3.806 0.077 RESID 28 (V): C 177.030 177.030 176.148 0.882 RESID 28 (V): CA 65.200 65.200 65.115 0.085 RESID 28 (V): CB 31.400 31.400 31.642 -0.242 RESID 28 (V): H 8.910 8.910 8.520 0.390 RESID 29 (E): N 116.800 116.800 116.844 -0.044 RESID 29 (E): HA 3.920 3.920 4.171 -0.251 RESID 29 (E): C 176.200 176.200 175.958 0.242 RESID 29 (E): CA 57.250 57.250 55.447 1.803 RESID 29 (E): CB 28.170 28.170 29.418 -1.248 RESID 29 (E): H 7.990 7.990 8.048 -0.058 RESID 30 (G): N 105.500 105.500 107.765 -2.265 RESID 30 (G): C 174.900 174.900 173.932 0.968 RESID 30 (G): CA 44.460 44.460 45.192 -0.732 RESID 30 (G): H 7.950 7.950 7.779 0.171 RESID 31 (F): N 119.300 119.300 119.039 0.261 RESID 31 (F): HA 4.760 4.760 4.924 -0.164 RESID 31 (F): C 176.400 176.400 175.983 0.417 RESID 31 (F): CA 55.900 55.900 54.590 1.310 RESID 31 (F): CB 35.500 35.500 39.139 -3.639 RESID 31 (F): H 7.520 7.520 7.389 0.131 RESID 32 (T): N 112.300 112.300 116.063 -3.763 RESID 32 (T): HA 4.330 4.330 4.486 -0.156 RESID 32 (T): C 175.200 175.200 174.407 0.793 RESID 32 (T): CA 62.780 62.780 62.719 0.061 RESID 32 (T): CB 70.350 70.350 70.180 0.170 RESID 32 (T): H 7.770 7.770 9.139 -1.369 RESID 33 (H): N 121.900 121.900 122.141 -0.241 RESID 33 (H): HA 5.500 5.500 5.037 0.463 RESID 33 (H): C 173.880 173.880 173.593 0.287 RESID 33 (H): CA 56.780 56.780 56.715 0.065 RESID 33 (H): CB 35.640 35.640 31.417 4.223 RESID 33 (H): H 9.110 9.110 8.859 0.251 RESID 34 (D): N 120.300 120.300 125.407 -5.107 RESID 34 (D): HA 5.400 5.400 5.454 -0.054 RESID 34 (D): C 175.100 175.100 175.079 0.021 RESID 34 (D): CA 53.310 53.310 54.146 -0.836 RESID 34 (D): CB 43.100 43.100 43.437 -0.337 RESID 34 (D): H 8.810 8.810 8.658 0.152 RESID 35 (W): N 119.800 119.800 121.037 -1.237 RESID 35 (W): HA 5.730 5.730 5.610 0.120 RESID 35 (W): C 174.900 174.900 173.392 1.508 RESID 35 (W): CA 54.900 54.900 54.963 -0.063 RESID 35 (W): CB 35.070 35.070 33.217 1.853 RESID 35 (W): H 9.250 9.250 8.959 0.291 RESID 36 (M): N 120.980 120.980 121.647 -0.667 RESID 36 (M): HA 5.750 5.750 5.905 -0.155 RESID 36 (M): C 173.700 173.700 174.281 -0.581 RESID 36 (M): CA 54.830 54.830 54.608 0.222 RESID 36 (M): CB 35.220 35.220 36.608 -1.388 RESID 36 (M): H 9.080 9.080 8.842 0.238 RESID 37 (V): N 126.220 126.220 121.037 5.183 RESID 37 (V): HA 5.310 5.310 5.241 0.069 RESID 37 (V): C 172.300 172.300 174.506 -2.206 RESID 37 (V): CA 58.540 58.540 59.711 -1.171 RESID 37 (V): CB 35.070 35.070 33.667 1.403 RESID 37 (V): H 9.080 9.080 8.889 0.191 RESID 38 (F): N 120.640 120.640 121.651 -1.011 RESID 38 (F): HA 5.970 5.970 5.258 0.712 RESID 38 (F): C 172.960 172.960 174.915 -1.955 RESID 38 (F): CA 56.130 56.130 56.945 -0.815 RESID 38 (F): CB 43.000 43.000 43.772 -0.772 RESID 38 (F): H 8.320 8.320 8.940 -0.620 RESID 39 (V): N 116.500 116.500 120.546 -4.046 RESID 39 (V): HA 5.010 5.010 5.731 -0.721 RESID 39 (V): C 174.700 174.700 174.350 0.350 RESID 39 (V): CA 61.640 61.640 59.973 1.667 RESID 39 (V): CB 35.400 35.400 33.959 1.441 RESID 39 (V): H 8.580 8.580 9.471 -0.891 RESID 40 (R): N 124.100 124.100 123.804 0.296 RESID 40 (R): HA 5.080 5.080 4.965 0.115 RESID 40 (R): C 173.800 173.800 174.351 -0.551 RESID 40 (R): CA 54.930 54.930 55.700 -0.770 RESID 40 (R): CB 33.580 33.580 32.622 0.958 RESID 40 (R): H 9.880 9.880 8.501 1.379 RESID 41 (G): N 107.640 107.640 106.552 1.088 RESID 41 (G): CA 43.970 43.970 42.709 1.261 RESID 41 (G): H 8.910 8.910 8.598 0.312 RESID 42 (P): HA 4.490 4.490 4.402 0.088 RESID 42 (P): C 177.300 177.300 176.822 0.478 RESID 42 (P): CA 62.440 62.440 62.896 -0.456 RESID 42 (P): CB 32.110 32.110 32.357 -0.247 RESID 43 (E): N 121.050 121.050 124.901 -3.851 RESID 43 (E): HA 3.790 3.790 4.060 -0.270 RESID 43 (E): C 176.110 176.110 176.190 -0.080 RESID 43 (E): CA 57.850 57.850 58.490 -0.640 RESID 43 (E): CB 27.850 27.850 28.847 -0.997 RESID 43 (E): H 9.060 9.060 8.808 0.252 RESID 44 (H): N 114.100 114.100 114.661 -0.561 RESID 44 (H): HA 4.351 4.351 4.298 0.053 RESID 44 (H): C 175.170 175.170 174.460 0.710 RESID 44 (H): CA 57.650 57.650 58.047 -0.397 RESID 44 (H): CB 28.370 28.370 29.044 -0.674 RESID 44 (H): H 8.420 8.420 8.628 -0.208 RESID 45 (S): N 115.540 115.540 118.270 -2.730 RESID 45 (S): HA 4.560 4.560 4.710 -0.150 RESID 45 (S): C 173.700 173.700 173.462 0.238 RESID 45 (S): CA 58.710 58.710 57.801 0.909 RESID 45 (S): CB 65.040 65.040 63.902 1.138 RESID 45 (S): H 7.870 7.870 8.107 -0.237 RESID 46 (N): N 123.900 123.900 124.190 -0.290 RESID 46 (N): HA 5.120 5.120 4.966 0.154 RESID 46 (N): C 176.300 176.300 175.784 0.516 RESID 46 (N): CA 52.690 52.690 52.729 -0.039 RESID 46 (N): CB 38.730 38.730 40.672 -1.942 RESID 46 (N): H 9.480 9.480 8.686 0.794 RESID 47 (I): N 115.240 115.240 121.973 -6.733 RESID 47 (I): HA 3.940 3.940 3.091 0.849 RESID 47 (I): C 176.000 176.000 176.872 -0.872 RESID 47 (I): CA 63.200 63.200 63.374 -0.174 RESID 47 (I): CB 36.700 36.700 38.097 -1.397 RESID 47 (I): H 8.170 8.170 8.635 -0.465 RESID 48 (Q): N 123.200 123.200 119.755 3.445 RESID 48 (Q): HA 4.280 4.280 4.118 0.162 RESID 48 (Q): C 175.670 175.670 176.767 -1.097 RESID 48 (Q): CA 57.900 57.900 58.092 -0.192 RESID 48 (Q): CB 26.990 26.990 27.326 -0.336 RESID 48 (Q): H 8.850 8.850 8.698 0.152 RESID 49 (H): N 115.400 115.400 116.814 -1.414 RESID 49 (H): HA 4.570 4.570 4.405 0.165 RESID 49 (H): C 176.380 176.380 177.071 -0.691 RESID 49 (H): CA 58.750 58.750 58.728 0.022 RESID 49 (H): CB 31.620 31.620 30.694 0.926 RESID 49 (H): H 7.400 7.400 7.446 -0.046 RESID 50 (F): N 109.800 109.800 113.199 -3.399 RESID 50 (F): HA 5.230 5.230 4.901 0.329 RESID 50 (F): C 173.800 173.800 174.280 -0.480 RESID 50 (F): CA 56.660 56.660 56.857 -0.197 RESID 50 (F): CB 41.000 41.000 39.537 1.463 RESID 50 (F): H 7.570 7.570 7.418 0.152 RESID 51 (V): N 127.810 127.810 120.481 7.329 RESID 51 (V): HA 4.370 4.370 4.786 -0.416 RESID 51 (V): C 174.500 174.500 174.686 -0.186 RESID 51 (V): CA 63.000 63.000 61.395 1.605 RESID 51 (V): CB 33.280 33.280 34.752 -1.472 RESID 51 (V): H 7.810 7.810 8.154 -0.344 RESID 52 (E): N 130.700 130.700 127.298 3.402 RESID 52 (E): HA 3.980 3.980 4.551 -0.571 RESID 52 (E): C 175.400 175.400 175.701 -0.301 RESID 52 (E): CA 58.100 58.100 57.299 0.801 RESID 52 (E): CB 31.580 31.580 32.590 -1.010 RESID 52 (E): H 9.380 9.380 9.102 0.278 RESID 53 (K): N 109.200 109.200 114.403 -5.203 RESID 53 (K): HA 4.800 4.800 5.174 -0.374 RESID 53 (K): C 172.300 172.300 174.419 -2.119 RESID 53 (K): CA 54.840 54.840 54.557 0.283 RESID 53 (K): CB 34.250 34.250 36.156 -1.906 RESID 53 (K): H 7.190 7.190 7.393 -0.203 RESID 54 (V): N 120.380 120.380 117.609 2.771 RESID 54 (V): HA 4.770 4.770 4.663 0.107 RESID 54 (V): C 173.600 173.600 173.957 -0.357 RESID 54 (V): CA 61.040 61.040 61.395 -0.355 RESID 54 (V): CB 34.700 34.700 36.730 -2.030 RESID 54 (V): H 8.450 8.450 8.266 0.184 RESID 55 (V): N 126.920 126.920 122.583 4.337 RESID 55 (V): HA 4.700 4.700 5.123 -0.423 RESID 55 (V): C 173.800 173.800 173.891 -0.091 RESID 55 (V): CA 60.870 60.870 60.812 0.058 RESID 55 (V): CB 34.100 34.100 36.934 -2.834 RESID 55 (V): H 9.260 9.260 9.057 0.203 RESID 56 (F): N 126.130 126.130 124.280 1.850 RESID 56 (F): HA 4.690 4.690 5.001 -0.311 RESID 56 (F): C 174.000 174.000 174.224 -0.224 RESID 56 (F): CA 56.580 56.580 56.695 -0.115 RESID 56 (F): CB 40.890 40.890 42.654 -1.764 RESID 56 (F): H 9.290 9.290 9.146 0.144 RESID 57 (H): N 124.180 124.180 124.077 0.103 RESID 57 (H): HA 4.800 4.800 4.984 -0.184 RESID 57 (H): C 174.700 174.700 174.808 -0.108 RESID 57 (H): CA 55.320 55.320 55.188 0.132 RESID 57 (H): CB 30.100 30.100 28.897 1.203 RESID 57 (H): H 8.690 8.690 8.475 0.215 RESID 58 (L): N 122.050 122.050 122.877 -0.827 RESID 58 (L): HA 4.240 4.240 4.371 -0.131 RESID 58 (L): C 174.400 174.400 176.947 -2.547 RESID 58 (L): CA 55.410 55.410 54.732 0.678 RESID 58 (L): CB 41.160 41.160 42.395 -1.235 RESID 58 (L): H 9.050 9.050 8.420 0.630 RESID 59 (H): N 118.510 118.510 117.877 0.633 RESID 59 (H): C 175.300 175.300 176.929 -1.629 RESID 59 (H): CA 59.110 59.110 55.712 3.398 RESID 59 (H): CB 30.930 30.930 30.847 0.083 RESID 59 (H): H 5.160 5.160 7.859 -2.699 RESID 60 (E): N 122.190 122.190 123.621 -1.431 RESID 60 (E): HA 3.960 3.960 4.197 -0.237 RESID 60 (E): C 175.130 175.130 177.424 -2.294 RESID 60 (E): CA 59.010 59.010 59.419 -0.409 RESID 60 (E): CB 28.820 28.820 29.016 -0.196 RESID 60 (E): H 7.960 7.960 9.006 -1.046 RESID 61 (S): N 116.940 116.940 113.905 3.035 RESID 61 (S): HA 4.200 4.200 4.299 -0.099 RESID 61 (S): CA 60.010 60.010 59.558 0.452 RESID 61 (S): CB 63.140 63.140 63.199 -0.059 RESID 61 (S): H 8.540 8.540 8.404 0.136 RESID 62 (F): N 123.700 123.700 121.621 2.079 RESID 62 (F): HA 4.550 4.550 4.518 0.032 RESID 62 (F): CA 57.940 57.940 55.509 2.431 RESID 62 (F): CB 38.400 38.400 38.856 -0.456 RESID 62 (F): H 8.640 8.640 8.029 0.611 RESID 63 (P): HA 4.410 4.410 4.505 -0.095 RESID 63 (P): C 176.400 176.400 176.470 -0.070 RESID 63 (P): CA 62.600 62.600 63.111 -0.511 RESID 63 (P): CB 31.860 31.860 32.056 -0.196 RESID 64 (R): N 116.840 116.840 120.977 -4.137 RESID 64 (R): HA 4.100 4.100 4.078 0.022 RESID 64 (R): CA 55.610 55.610 56.118 -0.508 RESID 64 (R): CB 28.830 28.830 28.806 0.024 RESID 64 (R): H 8.890 8.890 8.807 0.083 RESID 65 (P): HA 3.990 3.990 4.365 -0.375 RESID 65 (P): C 175.800 175.800 177.007 -1.207 RESID 65 (P): CA 65.810 65.810 64.202 1.608 RESID 65 (P): CB 31.880 31.880 31.983 -0.103 RESID 66 (K): N 119.035 119.035 119.715 -0.680 RESID 66 (K): HA 4.610 4.610 5.172 -0.562 RESID 66 (K): C 175.400 175.400 175.835 -0.435 RESID 66 (K): CA 55.453 55.453 55.025 0.428 RESID 66 (K): CB 31.730 31.730 32.325 -0.596 RESID 66 (K): H 7.630 7.630 7.829 -0.199 RESID 67 (R): N 127.394 127.394 127.421 -0.027 RESID 67 (R): HA 4.740 4.740 4.626 0.114 RESID 67 (R): C 174.500 174.500 174.957 -0.457 RESID 67 (R): CA 52.800 52.800 52.929 -0.130 RESID 67 (R): CB 29.714 29.714 31.292 -1.578 RESID 67 (R): H 8.855 8.855 8.665 0.190 RESID 68 (V): N 124.388 124.388 120.141 4.247 RESID 68 (V): HA 4.580 4.580 5.073 -0.493 RESID 68 (V): C 176.850 176.850 175.537 1.313 RESID 68 (V): CA 62.073 62.073 59.810 2.263 RESID 68 (V): CB 33.604 33.604 33.519 0.085 RESID 68 (V): H 8.681 8.681 8.445 0.236 RESID 69 (C): N 127.080 127.080 126.086 0.994 RESID 69 (C): HA 5.070 5.070 4.748 0.322 RESID 69 (C): CA 58.346 58.346 57.711 0.635 RESID 69 (C): CB 30.770 30.770 29.163 1.607 RESID 69 (C): H 9.455 9.455 9.032 0.423 RESID 70 (K): N 125.480 125.480 123.349 2.131 RESID 70 (K): HA 4.490 4.490 4.532 -0.042 RESID 70 (K): C 174.300 174.300 175.551 -1.251 RESID 70 (K): CA 57.760 57.760 56.152 1.608 RESID 70 (K): CB 33.170 33.170 33.279 -0.109 RESID 70 (K): H 9.050 9.050 8.581 0.469 RESID 71 (D): N 116.940 116.940 119.832 -2.892 RESID 71 (D): HA 5.100 5.100 4.910 0.190 RESID 71 (D): CA 51.080 51.080 52.068 -0.988 RESID 71 (D): CB 43.380 43.380 41.077 2.303 RESID 71 (D): H 7.620 7.620 7.529 0.091 RESID 72 (P): HA 3.260 3.260 4.140 -0.880 RESID 72 (P): CA 60.650 60.650 62.797 -2.147 RESID 72 (P): CB 30.040 30.040 30.884 -0.844 RESID 73 (P): HA 4.100 4.100 4.107 -0.007 RESID 73 (P): C 174.700 174.700 175.856 -1.156 RESID 73 (P): CA 61.690 61.690 64.298 -2.608 RESID 73 (P): CB 34.040 34.040 31.243 2.797 RESID 74 (Y): N 125.400 125.400 124.866 0.534 RESID 74 (Y): HA 4.850 4.850 4.485 0.365 RESID 74 (Y): C 172.900 172.900 175.341 -2.441 RESID 74 (Y): CA 55.670 55.670 58.028 -2.358 RESID 74 (Y): CB 35.400 35.400 38.787 -3.387 RESID 74 (Y): H 8.960 8.960 8.270 0.691 RESID 75 (K): N 121.400 121.400 119.902 1.498 RESID 75 (K): HA 5.590 5.590 4.875 0.715 RESID 75 (K): C 173.800 173.800 174.266 -0.466 RESID 75 (K): CA 54.650 54.650 54.586 0.064 RESID 75 (K): CB 35.890 35.890 36.603 -0.713 RESID 75 (K): H 7.670 7.670 7.902 -0.232 RESID 76 (V): N 119.800 119.800 120.299 -0.499 RESID 76 (V): HA 3.890 3.890 4.152 -0.262 RESID 76 (V): C 173.900 173.900 174.104 -0.204 RESID 76 (V): CA 61.730 61.730 60.653 1.077 RESID 76 (V): CB 35.540 35.540 35.839 -0.299 RESID 76 (V): H 8.180 8.180 7.821 0.359 RESID 77 (E): N 126.190 126.190 127.064 -0.874 RESID 77 (E): HA 4.950 4.950 4.991 -0.041 RESID 77 (E): C 174.700 174.700 175.153 -0.453 RESID 77 (E): CA 54.940 54.940 55.174 -0.234 RESID 77 (E): CB 31.550 31.550 31.904 -0.354 RESID 77 (E): H 8.270 8.270 8.581 -0.311 RESID 78 (E): N 126.180 126.180 123.144 3.036 RESID 78 (E): HA 4.450 4.450 4.629 -0.179 RESID 78 (E): C 175.400 175.400 173.764 1.636 RESID 78 (E): CA 54.042 54.042 54.287 -0.245 RESID 78 (E): CB 37.100 37.100 34.283 2.817 RESID 78 (E): H 7.870 7.870 8.442 -0.572 RESID 79 (S): N 112.109 112.109 113.375 -1.266 RESID 79 (S): HA 5.560 5.560 5.372 0.188 RESID 79 (S): C 172.490 172.490 173.139 -0.649 RESID 79 (S): CA 57.754 57.754 56.522 1.232 RESID 79 (S): CB 65.861 65.861 65.303 0.558 RESID 79 (S): H 7.714 7.714 8.366 -0.652 RESID 80 (G): N 106.048 106.048 110.755 -4.707 RESID 80 (G): C 172.630 172.630 171.820 0.810 RESID 80 (G): CA 46.570 46.570 45.608 0.963 RESID 80 (G): H 8.828 8.828 8.963 -0.135 RESID 81 (Y): N 115.280 115.280 114.133 1.147 RESID 81 (Y): HA 5.680 5.680 5.259 0.421 RESID 81 (Y): C 174.100 174.100 173.962 0.138 RESID 81 (Y): CA 55.500 55.500 56.907 -1.407 RESID 81 (Y): CB 41.340 41.340 39.238 2.102 RESID 81 (Y): H 8.770 8.770 8.084 0.686 RESID 82 (A): N 122.350 122.350 122.755 -0.405 RESID 82 (A): HA 4.400 4.400 4.565 -0.165 RESID 82 (A): CA 52.040 52.040 51.715 0.325 RESID 82 (A): CB 22.400 22.400 21.300 1.100 RESID 82 (A): H 7.160 7.160 7.427 -0.267 RESID 83 (G): N 107.100 107.100 106.789 0.311 RESID 83 (G): C 172.500 172.500 173.686 -1.186 RESID 83 (G): CA 44.610 44.610 44.144 0.466 RESID 83 (G): H 8.220 8.220 8.291 -0.071 RESID 84 (F): N 111.660 111.660 115.615 -3.955 RESID 84 (F): HA 4.690 4.690 4.704 -0.014 RESID 84 (F): C 172.460 172.460 173.446 -0.986 RESID 84 (F): CA 56.500 56.500 56.611 -0.111 RESID 84 (F): CB 38.580 38.580 39.925 -1.345 RESID 84 (F): H 7.700 7.700 8.088 -0.388 RESID 85 (I): N 117.810 117.810 121.847 -4.037 RESID 85 (I): HA 4.310 4.310 4.121 0.189 RESID 85 (I): CA 59.340 59.340 60.525 -1.185 RESID 85 (I): CB 35.260 35.260 37.177 -1.917 RESID 85 (I): H 8.340 8.340 8.435 -0.095 RESID 86 (L): N 108.130 108.130 129.252 -21.122 RESID 86 (L): HA 4.980 4.980 4.926 0.054 RESID 86 (L): CA 53.200 53.200 50.959 2.240 RESID 86 (L): CB 45.300 45.300 45.109 0.191 RESID 86 (L): H 9.900 9.900 8.693 1.207 RESID 87 (P): HA 5.100 5.100 4.485 0.615 RESID 87 (P): C 175.340 175.340 175.850 -0.510 RESID 87 (P): CA 63.110 63.110 62.769 0.341 RESID 87 (P): CB 31.560 31.560 30.607 0.953 RESID 88 (I): N 126.000 126.000 126.283 -0.283 RESID 88 (I): HA 4.790 4.790 4.333 0.457 RESID 88 (I): C 176.100 176.100 175.084 1.016 RESID 88 (I): CA 60.560 60.560 60.348 0.212 RESID 88 (I): CB 42.000 42.000 40.113 1.887 RESID 88 (I): H 9.380 9.380 8.860 0.520 RESID 89 (E): N 123.900 123.900 125.114 -1.214 RESID 89 (E): HA 5.200 5.200 5.296 -0.096 RESID 89 (E): C 173.800 173.800 175.609 -1.809 RESID 89 (E): CA 53.970 53.970 54.358 -0.388 RESID 89 (E): CB 34.380 34.380 33.471 0.909 RESID 89 (E): H 9.320 9.320 8.992 0.328 RESID 90 (V): N 123.980 123.980 123.230 0.750 RESID 90 (V): HA 4.160 4.160 4.176 -0.016 RESID 90 (V): C 174.800 174.800 174.487 0.313 RESID 90 (V): CA 61.990 61.990 61.129 0.862 RESID 90 (V): CB 32.490 32.490 33.228 -0.738 RESID 90 (V): H 8.630 8.630 8.631 -0.001 RESID 91 (Y): N 124.230 124.230 126.341 -2.111 RESID 91 (Y): HA 4.660 4.660 4.676 -0.016 RESID 91 (Y): C 176.800 176.800 175.646 1.154 RESID 91 (Y): CA 56.700 56.700 57.023 -0.323 RESID 91 (Y): CB 40.240 40.240 38.999 1.241 RESID 91 (Y): H 8.640 8.640 9.131 -0.491 RESID 92 (F): N 121.200 121.200 122.573 -1.373 RESID 92 (F): HA 5.660 5.660 5.162 0.498 RESID 92 (F): CA 56.510 56.510 55.111 1.399 RESID 92 (F): CB 42.700 42.700 41.711 0.989 RESID 92 (F): H 8.750 8.750 9.053 -0.303 RESID 93 (K): N 123.450 123.450 122.971 0.479 RESID 93 (K): HA 4.600 4.600 4.597 0.003 RESID 93 (K): C 174.200 174.200 175.129 -0.929 RESID 93 (K): CA 55.180 55.180 55.889 -0.709 RESID 93 (K): CB 31.680 31.680 32.136 -0.456 RESID 93 (K): H 8.560 8.560 8.904 -0.344 RESID 94 (N): N 118.800 118.800 119.991 -1.191 RESID 94 (N): HA 4.440 4.440 4.791 -0.351 RESID 94 (N): CA 51.210 51.210 52.326 -1.116 RESID 94 (N): CB 39.800 39.800 40.398 -0.598 RESID 94 (N): H 7.820 7.820 7.914 -0.094 RESID 95 (K): HA 4.330 4.330 4.356 -0.026 RESID 95 (K): C 175.800 175.800 176.209 -0.409 RESID 95 (K): CA 56.210 56.210 56.217 -0.007 RESID 95 (K): CB 33.010 33.010 33.131 -0.121 RESID 96 (E): N 118.330 118.330 120.282 -1.952 RESID 96 (E): HA 4.510 4.510 4.335 0.175 RESID 96 (E): C 173.200 173.200 176.005 -2.805 RESID 96 (E): CA 54.100 54.100 55.423 -1.323 RESID 96 (E): CB 31.470 31.470 29.332 2.138 RESID 96 (E): H 7.120 7.120 7.584 -0.464 RESID 97 (E): N 115.630 115.630 119.919 -4.289 RESID 97 (E): HA 4.430 4.430 4.187 0.243 RESID 97 (E): CA 54.860 54.860 56.188 -1.328 RESID 97 (E): CB 29.270 29.270 28.793 0.477 RESID 97 (E): H 8.060 8.060 8.413 -0.353 RESID 98 (P): HA 5.000 5.000 4.233 0.767 RESID 98 (P): C 175.900 175.900 176.242 -0.342 RESID 98 (P): CA 62.160 62.160 64.027 -1.867 RESID 98 (P): CB 34.000 34.000 32.034 1.966 RESID 99 (R): N 122.800 122.800 119.035 3.765 RESID 99 (R): HA 4.630 4.630 4.454 0.176 RESID 99 (R): C 175.800 175.800 176.190 -0.390 RESID 99 (R): CA 56.490 56.490 56.613 -0.123 RESID 99 (R): CB 30.410 30.410 30.602 -0.192 RESID 99 (R): H 8.602 8.602 8.669 -0.067 RESID 100 (K): N 113.220 113.220 116.795 -3.575 RESID 100 (K): HA 4.940 4.940 4.837 0.103 RESID 100 (K): C 174.100 174.100 174.320 -0.220 RESID 100 (K): CA 53.910 53.910 54.188 -0.278 RESID 100 (K): CB 34.720 34.720 35.834 -1.113 RESID 100 (K): H 7.650 7.650 7.333 0.317 RESID 101 (V): N 116.230 116.230 120.155 -3.925 RESID 101 (V): HA 4.270 4.270 4.218 0.052 RESID 101 (V): C 171.600 171.600 173.399 -1.799 RESID 101 (V): CA 60.260 60.260 59.619 0.641 RESID 101 (V): CB 35.180 35.180 35.216 -0.036 RESID 101 (V): H 8.120 8.120 8.315 -0.195 RESID 102 (R): N 124.980 124.980 127.845 -2.865 RESID 102 (R): HA 5.160 5.160 4.977 0.183 RESID 102 (R): C 174.340 174.340 175.073 -0.733 RESID 102 (R): CA 53.750 53.750 54.374 -0.625 RESID 102 (R): CB 33.350 33.350 31.517 1.833 RESID 102 (R): H 7.930 7.930 8.348 -0.418 RESID 103 (F): N 124.590 124.590 125.819 -1.229 RESID 103 (F): HA 4.792 4.792 4.694 0.098 RESID 103 (F): C 174.280 174.280 174.564 -0.284 RESID 103 (F): CA 55.980 55.980 54.987 0.993 RESID 103 (F): CB 42.250 42.250 40.370 1.880 RESID 103 (F): H 9.390 9.390 9.166 0.224 RESID 104 (D): N 124.700 124.700 126.928 -2.228 RESID 104 (D): HA 4.799 4.799 4.736 0.063 RESID 104 (D): C 174.500 174.500 175.005 -0.505 RESID 104 (D): CA 54.390 54.390 54.576 -0.186 RESID 104 (D): CB 40.230 40.230 40.078 0.152 RESID 104 (D): H 9.010 9.010 9.055 -0.045 RESID 105 (Y): N 129.840 129.840 124.853 4.987 RESID 105 (Y): HA 4.100 4.100 4.463 -0.363 RESID 105 (Y): C 173.100 173.100 173.664 -0.564 RESID 105 (Y): CA 58.680 58.680 57.535 1.145 RESID 105 (Y): CB 41.850 41.850 40.522 1.328 RESID 105 (Y): H 8.140 8.140 8.161 -0.021 RESID 106 (D): N 126.800 126.800 128.283 -1.483 RESID 106 (D): HA 4.220 4.220 4.342 -0.122 RESID 106 (D): C 172.900 172.900 174.356 -1.456 RESID 106 (D): CA 53.510 53.510 53.874 -0.364 RESID 106 (D): CB 39.500 39.500 41.474 -1.974 RESID 106 (D): H 7.730 7.730 8.380 -0.650 RESID 107 (L): N 132.150 132.150 128.439 3.711 RESID 107 (L): HA 2.840 2.840 3.347 -0.507 RESID 107 (L): C 172.100 172.100 174.668 -2.568 RESID 107 (L): CA 53.700 53.700 53.596 0.104 RESID 107 (L): CB 39.240 39.240 40.425 -1.185 RESID 107 (L): H 7.770 7.770 7.873 -0.103 RESID 108 (F): N 118.960 118.960 121.963 -3.003 RESID 108 (F): HA 4.690 4.690 4.939 -0.249 RESID 108 (F): C 174.300 174.300 173.809 0.491 RESID 108 (F): CA 54.690 54.690 55.503 -0.813 RESID 108 (F): CB 40.290 40.290 40.526 -0.236 RESID 108 (F): H 6.060 6.060 7.137 -1.077 RESID 109 (L): N 118.900 118.900 121.946 -3.046 RESID 109 (L): HA 4.400 4.400 4.883 -0.483 RESID 109 (L): CA 52.160 52.160 53.150 -0.990 RESID 109 (L): CB 43.080 43.080 44.806 -1.726 RESID 109 (L): H 8.388 8.388 8.322 0.066 RESID 111 (L): HA 4.440 4.440 4.378 0.062 RESID 111 (L): C 177.300 177.300 177.388 -0.088 RESID 111 (L): CA 54.220 54.220 55.051 -0.831 RESID 111 (L): CB 43.870 43.870 42.714 1.156 RESID 112 (E): N 120.660 120.660 123.033 -2.373 RESID 112 (E): HA 4.170 4.170 4.083 0.087 RESID 112 (E): CA 58.460 58.460 58.484 -0.025 RESID 112 (E): CB 29.690 29.690 30.024 -0.334 RESID 112 (E): H 8.780 8.780 8.764 0.016 RESID 113 (G): C 173.900 173.900 174.348 -0.448 RESID 113 (G): CA 44.950 44.950 44.954 -0.004 RESID 114 (H): N 120.890 120.890 120.065 0.825 RESID 114 (H): HA 4.906 4.906 5.008 -0.102 RESID 114 (H): CA 54.770 54.770 54.121 0.649 RESID 114 (H): CB 30.590 30.590 31.812 -1.222 RESID 114 (H): H 7.934 7.934 7.998 -0.064 RESID 115 (P): HA 4.800 4.800 5.187 -0.387 RESID 115 (P): CA 62.090 62.090 60.743 1.347 RESID 115 (P): CB 30.680 30.680 32.019 -1.339 RESID 116 (P): C 176.600 176.600 175.582 1.018 RESID 116 (P): CB 32.300 32.300 32.327 -0.027 RESID 117 (V): N 127.480 127.480 125.592 1.888 RESID 117 (V): HA 3.790 3.790 4.419 -0.629 RESID 117 (V): CA 62.700 62.700 62.078 0.622 RESID 117 (V): CB 33.200 33.200 33.950 -0.750 RESID 117 (V): H 8.890 8.890 7.984 0.906 RESID 118 (N): HA 4.990 4.990 5.003 -0.013 RESID 118 (N): C 172.700 172.700 173.617 -0.917 RESID 118 (N): CA 53.360 53.360 53.561 -0.201 RESID 118 (N): CB 39.200 39.200 39.939 -0.739 RESID 119 (H): N 124.930 124.930 125.911 -0.981 RESID 119 (H): HA 4.820 4.820 5.085 -0.265 RESID 119 (H): C 173.500 173.500 172.806 0.694 RESID 119 (H): CA 56.970 56.970 54.923 2.047 RESID 119 (H): CB 34.670 34.670 33.995 0.675 RESID 119 (H): H 8.790 8.790 9.078 -0.288 RESID 120 (L): N 128.280 128.280 125.750 2.530 RESID 120 (L): HA 4.950 4.950 5.067 -0.117 RESID 120 (L): C 174.030 174.030 175.217 -1.187 RESID 120 (L): CA 54.440 54.440 53.557 0.883 RESID 120 (L): CB 46.600 46.600 45.772 0.828 RESID 120 (L): H 7.460 7.460 8.552 -1.092 RESID 121 (R): N 128.060 128.060 122.873 5.187 RESID 121 (R): HA 4.640 4.640 4.662 -0.022 RESID 121 (R): C 173.400 173.400 173.576 -0.176 RESID 121 (R): CA 54.360 54.360 54.111 0.249 RESID 121 (R): CB 34.260 34.260 32.444 1.817 RESID 121 (R): H 9.860 9.860 9.054 0.806 RESID 122 (C): N 125.290 125.290 120.828 4.462 RESID 122 (C): HA 5.020 5.020 5.218 -0.198 RESID 122 (C): C 174.600 174.600 174.392 0.208 RESID 122 (C): CA 58.290 58.290 57.474 0.817 RESID 122 (C): CB 28.030 28.030 30.032 -2.002 RESID 122 (C): H 8.835 8.835 8.643 0.192 RESID 123 (E): N 125.920 125.920 124.147 1.773 RESID 123 (E): HA 4.680 4.680 4.458 0.222 RESID 123 (E): C 174.500 174.500 175.116 -0.616 RESID 123 (E): CA 54.420 54.420 54.081 0.339 RESID 123 (E): CB 32.583 32.583 31.913 0.670 RESID 123 (E): H 8.970 8.970 9.159 -0.189 RESID 124 (K): N 121.837 121.837 122.106 -0.269 RESID 124 (K): HA 4.960 4.960 4.933 0.027 RESID 124 (K): C 175.700 175.700 175.772 -0.072 RESID 124 (K): CA 55.357 55.357 55.005 0.352 RESID 124 (K): CB 34.189 34.189 34.565 -0.376 RESID 124 (K): H 8.652 8.652 8.321 0.331 RESID 125 (L): N 127.000 127.000 129.784 -2.784 RESID 125 (L): HA 4.650 4.650 4.593 0.057 RESID 125 (L): C 175.110 175.110 175.404 -0.294 RESID 125 (L): CA 53.854 53.854 53.829 0.025 RESID 125 (L): CB 44.267 44.267 43.332 0.935 RESID 125 (L): H 9.175 9.175 9.131 0.044 RESID 126 (T): N 117.779 117.779 120.217 -2.438 RESID 126 (T): HA 4.650 4.650 4.571 0.079 RESID 126 (T): C 173.200 173.200 173.695 -0.495 RESID 126 (T): CA 62.036 62.036 61.813 0.223 RESID 126 (T): CB 70.284 70.284 68.992 1.292 RESID 126 (T): H 8.331 8.331 8.453 -0.122 RESID 127 (F): N 126.576 126.576 126.802 -0.226 RESID 127 (F): HA 4.590 4.590 4.626 -0.036 RESID 127 (F): C 174.860 174.860 174.707 0.153 RESID 127 (F): CA 56.864 56.864 56.602 0.262 RESID 127 (F): CB 39.000 39.000 39.635 -0.635 RESID 127 (F): H 9.051 9.051 9.105 -0.054 RESID 128 (N): N 123.040 123.040 124.233 -1.193 RESID 128 (N): HA 4.620 4.620 4.640 -0.020 RESID 128 (N): CA 54.480 54.480 54.022 0.458 RESID 128 (N): CB 39.460 39.460 38.878 0.582 RESID 128 (N): H 8.880 8.880 8.825 0.055 RESID 129 (N): HA 4.760 4.760 4.483 0.277 RESID 129 (N): CA 52.900 52.900 53.543 -0.643 RESID 129 (N): CB 38.730 38.730 37.283 1.447 RESID 130 (P): HA 4.790 4.790 4.662 0.128 RESID 130 (P): C 177.470 177.470 176.872 0.598 RESID 130 (P): CA 62.574 62.574 62.427 0.147 RESID 130 (P): CB 32.310 32.310 32.530 -0.220 RESID 131 (T): N 113.400 113.400 115.379 -1.979 RESID 131 (T): HA 4.300 4.300 4.254 0.046 RESID 131 (T): C 175.200 175.200 175.890 -0.690 RESID 131 (T): CA 62.200 62.200 61.789 0.411 RESID 131 (T): CB 70.600 70.600 70.354 0.246 RESID 131 (T): H 8.950 8.950 8.279 0.671 RESID 132 (E): N 122.199 122.199 126.111 -3.912 RESID 132 (E): HA 4.010 4.010 3.975 0.035 RESID 132 (E): C 178.700 178.700 178.158 0.542 RESID 132 (E): CA 60.294 60.294 60.635 -0.341 RESID 132 (E): CB 29.161 29.161 29.727 -0.566 RESID 132 (E): H 8.932 8.932 9.076 -0.144 RESID 133 (D): N 116.324 116.324 119.905 -3.581 RESID 133 (D): HA 4.330 4.330 4.368 -0.038 RESID 133 (D): C 177.800 177.800 178.988 -1.188 RESID 133 (D): CA 57.546 57.546 57.766 -0.219 RESID 133 (D): CB 41.823 41.823 40.670 1.153 RESID 133 (D): H 8.490 8.490 8.142 0.348 RESID 134 (F): N 119.914 119.914 120.566 -0.652 RESID 134 (F): HA 4.610 4.610 4.189 0.421 RESID 134 (F): C 177.300 177.300 176.826 0.474 RESID 134 (F): CA 59.538 59.538 60.102 -0.564 RESID 134 (F): CB 39.200 39.200 39.005 0.195 RESID 134 (F): H 7.787 7.787 7.620 0.167 RESID 135 (R): N 119.794 119.794 120.728 -0.934 RESID 135 (R): HA 3.350 3.350 3.582 -0.232 RESID 135 (R): C 177.370 177.370 178.268 -0.898 RESID 135 (R): CA 60.376 60.376 59.918 0.458 RESID 135 (R): CB 30.396 30.396 29.927 0.469 RESID 135 (R): H 9.087 9.087 8.657 0.430 RESID 136 (R): N 114.554 114.554 118.365 -3.811 RESID 136 (R): HA 3.820 3.820 3.919 -0.099 RESID 136 (R): C 178.950 178.950 178.593 0.357 RESID 136 (R): CA 59.800 59.800 59.706 0.094 RESID 136 (R): CB 30.217 30.217 30.120 0.097 RESID 136 (R): H 7.747 7.747 8.565 -0.818 RESID 137 (K): N 118.298 118.298 119.082 -0.784 RESID 137 (K): HA 3.900 3.900 4.035 -0.135 RESID 137 (K): C 177.980 177.980 178.991 -1.011 RESID 137 (K): CA 60.395 60.395 59.456 0.939 RESID 137 (K): CB 32.447 32.447 32.504 -0.057 RESID 137 (K): H 7.154 7.154 7.411 -0.257 RESID 138 (L): N 117.159 117.159 119.018 -1.859 RESID 138 (L): HA 3.420 3.420 3.698 -0.278 RESID 138 (L): C 179.100 179.100 178.516 0.584 RESID 138 (L): CA 57.231 57.231 57.192 0.039 RESID 138 (L): CB 42.328 42.328 41.371 0.957 RESID 138 (L): H 7.709 7.709 7.992 -0.283 RESID 139 (L): N 115.158 115.158 117.246 -2.088 RESID 139 (L): HA 4.150 4.150 4.067 0.083 RESID 139 (L): C 177.600 177.600 178.663 -1.063 RESID 139 (L): CA 55.529 55.529 56.758 -1.229 RESID 139 (L): CB 41.744 41.744 41.810 -0.066 RESID 139 (L): H 7.507 7.507 7.997 -0.490 RESID 140 (K): N 120.256 120.256 118.166 2.090 RESID 140 (K): HA 4.110 4.110 3.985 0.125 RESID 140 (K): C 175.800 175.800 177.147 -1.347 RESID 140 (K): CA 57.052 57.052 57.409 -0.357 RESID 140 (K): CB 32.646 32.646 32.336 0.310 RESID 140 (K): H 7.304 7.304 7.485 -0.181 N HA C CA CB H RESID 5 (A): -1.898 -0.077 ----- 0.363 -0.066 -0.532 RESID 6 (S): ----- -0.076 ----- 0.814 -0.209 ----- RESID 7 (S): ----- -0.191 ----- -0.209 0.471 ----- RESID 8 (C): ----- -0.116 0.155 2.047 -0.493 ----- RESID 9 (A): -4.215 -0.315 0.855 1.677 0.259 -0.576 RESID 10 (V): -4.554 0.139 -1.183 -0.003 2.165 -0.185 RESID 11 (Q): -1.407 0.317 -0.216 -0.394 1.637 0.119 RESID 12 (V): 0.303 0.288 -0.395 0.205 2.183 0.140 RESID 13 (K): -4.590 -0.074 -0.190 0.451 1.362 -0.371 RESID 14 (L): -7.246 -0.472 -0.202 -0.137 1.354 0.420 RESID 15 (E): -1.491 -0.187 -1.091 0.856 -1.252 -0.089 RESID 16 (L): -2.360 -0.219 -1.397 0.371 2.731 0.083 RESID 17 (G): -1.186 ----- -1.990 2.019 ----- -1.342 RESID 18 (H): -7.298 -0.262 -0.362 -0.801 1.658 -1.051 RESID 19 (R): -4.278 0.252 1.541 -0.563 -0.231 0.111 RESID 20 (A): -1.620 -0.060 0.716 1.257 0.559 -0.489 RESID 21 (Q): 0.392 0.385 ----- -0.519 0.328 0.259 RESID 22 (V): ----- -0.949 0.371 1.958 -1.415 ----- RESID 23 (R): 2.191 -0.457 ----- 1.569 1.292 0.358 RESID 24 (K): ----- -0.063 0.743 0.867 -0.538 ----- RESID 25 (K): -3.882 0.149 ----- -0.251 2.059 0.007 RESID 26 (P): ----- 0.217 0.336 -0.228 -0.064 ----- RESID 27 (T): -2.777 0.294 0.392 0.270 1.526 0.238 RESID 28 (V): -1.439 0.077 0.882 0.085 -0.242 0.390 RESID 29 (E): -0.044 -0.251 0.242 1.803 -1.248 -0.058 RESID 30 (G): -2.265 ----- 0.968 -0.732 ----- 0.171 RESID 31 (F): 0.261 -0.164 0.417 1.310 -3.639 0.131 RESID 32 (T): -3.763 -0.156 0.793 0.061 0.170 -1.369 RESID 33 (H): -0.241 0.463 0.287 0.065 4.223 0.251 RESID 34 (D): -5.107 -0.054 0.021 -0.836 -0.337 0.152 RESID 35 (W): -1.237 0.120 1.508 -0.063 1.853 0.291 RESID 36 (M): -0.667 -0.155 -0.581 0.222 -1.388 0.238 RESID 37 (V): 5.183 0.069 -2.206 -1.171 1.403 0.191 RESID 38 (F): -1.011 0.712 -1.955 -0.815 -0.772 -0.620 RESID 39 (V): -4.046 -0.721 0.350 1.667 1.441 -0.891 RESID 40 (R): 0.296 0.115 -0.551 -0.770 0.958 1.379 RESID 41 (G): 1.088 ----- ----- 1.261 ----- 0.312 RESID 42 (P): ----- 0.088 0.478 -0.456 -0.247 ----- RESID 43 (E): -3.851 -0.270 -0.080 -0.640 -0.997 0.252 RESID 44 (H): -0.561 0.053 0.710 -0.397 -0.674 -0.208 RESID 45 (S): -2.730 -0.150 0.238 0.909 1.138 -0.237 RESID 46 (N): -0.290 0.154 0.516 -0.039 -1.942 0.794 RESID 47 (I): -6.733 0.849 -0.872 -0.174 -1.397 -0.465 RESID 48 (Q): 3.445 0.162 -1.097 -0.192 -0.336 0.152 RESID 49 (H): -1.414 0.165 -0.691 0.022 0.926 -0.046 RESID 50 (F): -3.399 0.329 -0.480 -0.197 1.463 0.152 RESID 51 (V): 7.329 -0.416 -0.186 1.605 -1.472 -0.344 RESID 52 (E): 3.402 -0.571 -0.301 0.801 -1.010 0.278 RESID 53 (K): -5.203 -0.374 -2.119 0.283 -1.906 -0.203 RESID 54 (V): 2.771 0.107 -0.357 -0.355 -2.030 0.184 RESID 55 (V): 4.337 -0.423 -0.091 0.058 -2.834 0.203 RESID 56 (F): 1.850 -0.311 -0.224 -0.115 -1.764 0.144 RESID 57 (H): 0.103 -0.184 -0.108 0.132 1.203 0.215 RESID 58 (L): -0.827 -0.131 -2.547 0.678 -1.235 0.630 RESID 59 (H): 0.633 ----- -1.629 3.398 0.083 -2.699 RESID 60 (E): -1.431 -0.237 -2.294 -0.409 -0.196 -1.046 RESID 61 (S): 3.035 -0.099 ----- 0.452 -0.059 0.136 RESID 62 (F): 2.079 0.032 ----- 2.431 -0.456 0.611 RESID 63 (P): ----- -0.095 -0.070 -0.511 -0.196 ----- RESID 64 (R): -4.137 0.022 ----- -0.508 0.024 0.083 RESID 65 (P): ----- -0.375 -1.207 1.608 -0.103 ----- RESID 66 (K): -0.680 -0.562 -0.435 0.428 -0.596 -0.199 RESID 67 (R): -0.027 0.114 -0.457 -0.130 -1.578 0.190 RESID 68 (V): 4.247 -0.493 1.313 2.263 0.085 0.236 RESID 69 (C): 0.994 0.322 ----- 0.635 1.607 0.423 RESID 70 (K): 2.131 -0.042 -1.251 1.608 -0.109 0.469 RESID 71 (D): -2.892 0.190 ----- -0.988 2.303 0.091 RESID 72 (P): ----- -0.880 ----- -2.147 -0.844 ----- RESID 73 (P): ----- -0.007 -1.156 -2.608 2.797 ----- RESID 74 (Y): 0.534 0.365 -2.441 -2.358 -3.387 0.691 RESID 75 (K): 1.498 0.715 -0.466 0.064 -0.713 -0.232 RESID 76 (V): -0.499 -0.262 -0.204 1.077 -0.299 0.359 RESID 77 (E): -0.874 -0.041 -0.453 -0.234 -0.354 -0.311 RESID 78 (E): 3.036 -0.179 1.636 -0.245 2.817 -0.572 RESID 79 (S): -1.266 0.188 -0.649 1.232 0.558 -0.652 RESID 80 (G): -4.707 ----- 0.810 0.963 ----- -0.135 RESID 81 (Y): 1.147 0.421 0.138 -1.407 2.102 0.686 RESID 82 (A): -0.405 -0.165 ----- 0.325 1.100 -0.267 RESID 83 (G): 0.311 ----- -1.186 0.466 ----- -0.071 RESID 84 (F): -3.955 -0.014 -0.986 -0.111 -1.345 -0.388 RESID 85 (I): -4.037 0.189 ----- -1.185 -1.917 -0.095 RESID 86 (L): -21.122 0.054 ----- 2.240 0.191 1.207 RESID 87 (P): ----- 0.615 -0.510 0.341 0.953 ----- RESID 88 (I): -0.283 0.457 1.016 0.212 1.887 0.520 RESID 89 (E): -1.214 -0.096 -1.809 -0.388 0.909 0.328 RESID 90 (V): 0.750 -0.016 0.313 0.862 -0.738 -0.001 RESID 91 (Y): -2.111 -0.016 1.154 -0.323 1.241 -0.491 RESID 92 (F): -1.373 0.498 ----- 1.399 0.989 -0.303 RESID 93 (K): 0.479 0.003 -0.929 -0.709 -0.456 -0.344 RESID 94 (N): -1.191 -0.351 ----- -1.116 -0.598 -0.094 RESID 95 (K): ----- -0.026 -0.409 -0.007 -0.121 ----- RESID 96 (E): -1.952 0.175 -2.805 -1.323 2.138 -0.464 RESID 97 (E): -4.289 0.243 ----- -1.328 0.477 -0.353 RESID 98 (P): ----- 0.767 -0.342 -1.867 1.966 ----- RESID 99 (R): 3.765 0.176 -0.390 -0.123 -0.192 -0.067 RESID 100 (K): -3.575 0.103 -0.220 -0.278 -1.113 0.317 RESID 101 (V): -3.925 0.052 -1.799 0.641 -0.036 -0.195 RESID 102 (R): -2.865 0.183 -0.733 -0.625 1.833 -0.418 RESID 103 (F): -1.229 0.098 -0.284 0.993 1.880 0.224 RESID 104 (D): -2.228 0.063 -0.505 -0.186 0.152 -0.045 RESID 105 (Y): 4.987 -0.363 -0.564 1.145 1.328 -0.021 RESID 106 (D): -1.483 -0.122 -1.456 -0.364 -1.974 -0.650 RESID 107 (L): 3.711 -0.507 -2.568 0.104 -1.185 -0.103 RESID 108 (F): -3.003 -0.249 0.491 -0.813 -0.236 -1.077 RESID 109 (L): -3.046 -0.483 ----- -0.990 -1.726 0.066 RESID 111 (L): ----- 0.062 -0.088 -0.831 1.156 ----- RESID 112 (E): -2.373 0.087 ----- -0.025 -0.334 0.016 RESID 113 (G): ----- ----- -0.448 -0.004 ----- ----- RESID 114 (H): 0.825 -0.102 ----- 0.649 -1.222 -0.064 RESID 115 (P): ----- -0.387 ----- 1.347 -1.339 ----- RESID 116 (P): ----- ----- 1.018 ----- -0.027 ----- RESID 117 (V): 1.888 -0.629 ----- 0.622 -0.750 0.906 RESID 118 (N): ----- -0.013 -0.917 -0.201 -0.739 ----- RESID 119 (H): -0.981 -0.265 0.694 2.047 0.675 -0.288 RESID 120 (L): 2.530 -0.117 -1.187 0.883 0.828 -1.092 RESID 121 (R): 5.187 -0.022 -0.176 0.249 1.817 0.806 RESID 122 (C): 4.462 -0.198 0.208 0.817 -2.002 0.192 RESID 123 (E): 1.773 0.222 -0.616 0.339 0.670 -0.189 RESID 124 (K): -0.269 0.027 -0.072 0.352 -0.376 0.331 RESID 125 (L): -2.784 0.057 -0.294 0.025 0.935 0.044 RESID 126 (T): -2.438 0.079 -0.495 0.223 1.292 -0.122 RESID 127 (F): -0.226 -0.036 0.153 0.262 -0.635 -0.054 RESID 128 (N): -1.193 -0.020 ----- 0.458 0.582 0.055 RESID 129 (N): ----- 0.277 ----- -0.643 1.447 ----- RESID 130 (P): ----- 0.128 0.598 0.147 -0.220 ----- RESID 131 (T): -1.979 0.046 -0.690 0.411 0.246 0.671 RESID 132 (E): -3.912 0.035 0.542 -0.341 -0.566 -0.144 RESID 133 (D): -3.581 -0.038 -1.188 -0.219 1.153 0.348 RESID 134 (F): -0.652 0.421 0.474 -0.564 0.195 0.167 RESID 135 (R): -0.934 -0.232 -0.898 0.458 0.469 0.430 RESID 136 (R): -3.811 -0.099 0.357 0.094 0.097 -0.818 RESID 137 (K): -0.784 -0.135 -1.011 0.939 -0.057 -0.257 RESID 138 (L): -1.859 -0.278 0.584 0.039 0.957 -0.283 RESID 139 (L): -2.088 0.083 -1.063 -1.229 -0.066 -0.490 RESID 140 (K): 2.090 0.125 -1.347 -0.357 0.310 -0.181 DATA CS_STAT_INFO N RMS: 3.521 ppm Count: 114 Average Difference: 1.037 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 139 Average Difference: 0.037 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 110 Average Difference: 0.340 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 135 Average Difference: -0.171 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 130 Average Difference: -0.137 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 114 Average Difference: 0.048 +/- 0.536 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 174.957 0.843 RESID 4 (M): CA 55.350 55.350 54.066 1.284 RESID 4 (M): CB 32.880 32.880 31.822 1.058 RESID 5 (A): N 125.230 125.230 124.574 0.656 RESID 5 (A): HA 4.350 4.350 4.433 -0.083 RESID 5 (A): CA 52.430 52.430 51.599 0.831 RESID 5 (A): CB 19.370 19.370 19.813 -0.443 RESID 5 (A): H 8.320 8.320 7.772 0.548 RESID 6 (S): HA 4.490 4.490 4.502 -0.012 RESID 6 (S): CA 58.200 58.200 58.099 0.101 RESID 6 (S): CB 63.700 63.700 63.770 -0.070 RESID 7 (S): HA 4.530 4.530 4.627 -0.097 RESID 7 (S): CA 58.200 58.200 58.036 0.164 RESID 7 (S): CB 63.700 63.700 63.236 0.465 RESID 8 (C): HA 4.610 4.610 4.587 0.023 RESID 8 (C): C 173.500 173.500 173.529 -0.029 RESID 8 (C): CA 58.340 58.340 57.247 1.093 RESID 8 (C): CB 28.490 28.490 28.760 -0.270 RESID 9 (A): N 124.700 124.700 128.829 -4.129 RESID 9 (A): HA 4.790 4.790 4.813 -0.023 RESID 9 (A): C 177.400 177.400 176.927 0.473 RESID 9 (A): CA 52.070 52.070 51.202 0.868 RESID 9 (A): CB 20.629 20.629 19.572 1.057 RESID 9 (A): H 7.960 7.960 8.585 -0.625 RESID 10 (V): N 120.124 120.124 125.045 -4.921 RESID 10 (V): HA 4.290 4.290 4.132 0.158 RESID 10 (V): C 173.900 173.900 175.063 -1.163 RESID 10 (V): CA 61.550 61.550 61.679 -0.129 RESID 10 (V): CB 34.900 34.900 32.576 2.324 RESID 10 (V): H 8.424 8.424 8.672 -0.248 RESID 11 (Q): N 125.818 125.818 126.665 -0.847 RESID 11 (Q): HA 5.560 5.560 5.402 0.158 RESID 11 (Q): C 175.400 175.400 175.217 0.183 RESID 11 (Q): CA 54.123 54.123 54.422 -0.299 RESID 11 (Q): CB 32.029 32.029 30.642 1.387 RESID 11 (Q): H 8.636 8.636 8.587 0.049 RESID 12 (V): N 119.106 119.106 120.442 -1.336 RESID 12 (V): HA 4.630 4.630 4.324 0.306 RESID 12 (V): C 173.800 173.800 175.190 -1.390 RESID 12 (V): CA 59.800 59.800 59.870 -0.070 RESID 12 (V): CB 35.711 35.711 33.092 2.619 RESID 12 (V): H 8.827 8.827 8.692 0.135 RESID 13 (K): N 121.700 121.700 125.437 -3.737 RESID 13 (K): HA 5.200 5.200 5.274 -0.074 RESID 13 (K): C 175.030 175.030 175.960 -0.930 RESID 13 (K): CA 55.430 55.430 55.105 0.325 RESID 13 (K): CB 35.920 35.920 34.032 1.888 RESID 13 (K): H 8.234 8.234 8.494 -0.260 RESID 14 (L): N 119.100 119.100 124.845 -5.745 RESID 14 (L): HA 4.950 4.950 5.195 -0.245 RESID 14 (L): C 175.110 175.110 175.404 -0.294 RESID 14 (L): CA 53.357 53.357 53.458 -0.101 RESID 14 (L): CB 46.921 46.921 45.656 1.265 RESID 14 (L): H 8.840 8.840 8.349 0.491 RESID 15 (E): N 120.978 120.978 122.874 -1.896 RESID 15 (E): HA 4.990 4.990 5.375 -0.385 RESID 15 (E): C 173.800 173.800 175.097 -1.297 RESID 15 (E): CA 55.428 55.428 54.420 1.008 RESID 15 (E): CB 31.826 31.826 32.838 -1.012 RESID 15 (E): H 9.181 9.181 9.340 -0.159 RESID 16 (L): N 124.438 124.438 126.232 -1.794 RESID 16 (L): HA 5.110 5.110 5.354 -0.244 RESID 16 (L): C 174.700 174.700 177.082 -2.382 RESID 16 (L): CA 53.076 53.076 52.744 0.332 RESID 16 (L): CB 44.892 44.892 42.435 2.457 RESID 16 (L): H 8.891 8.891 8.346 0.545 RESID 17 (G): N 108.067 108.067 109.605 -1.538 RESID 17 (G): C 170.350 170.350 172.334 -1.984 RESID 17 (G): CA 46.984 46.984 45.422 1.562 RESID 17 (G): H 7.227 7.227 8.621 -1.394 RESID 18 (H): N 111.200 111.200 118.896 -7.696 RESID 18 (H): HA 5.620 5.620 5.832 -0.212 RESID 18 (H): C 172.400 172.400 172.727 -0.327 RESID 18 (H): CA 54.940 54.940 55.808 -0.868 RESID 18 (H): CB 34.160 34.160 32.546 1.614 RESID 18 (H): H 8.150 8.150 9.038 -0.888 RESID 19 (R): N 117.800 117.800 122.565 -4.765 RESID 19 (R): HA 5.100 5.100 4.679 0.421 RESID 19 (R): C 175.800 175.800 173.989 1.811 RESID 19 (R): CA 53.500 53.500 54.072 -0.572 RESID 19 (R): CB 34.650 34.650 35.078 -0.428 RESID 19 (R): H 9.010 9.010 8.923 0.087 RESID 20 (A): N 120.390 120.390 122.070 -1.680 RESID 20 (A): HA 5.530 5.530 5.572 -0.042 RESID 20 (A): C 175.800 175.800 175.106 0.694 RESID 20 (A): CA 52.190 52.190 50.890 1.300 RESID 20 (A): CB 23.750 23.750 23.009 0.741 RESID 20 (A): H 8.070 8.070 8.284 -0.214 RESID 21 (Q): N 121.790 121.790 121.292 0.498 RESID 21 (Q): HA 5.230 5.230 4.965 0.265 RESID 21 (Q): CA 54.330 54.330 54.048 0.282 RESID 21 (Q): CB 32.900 32.900 33.180 -0.280 RESID 21 (Q): H 9.240 9.240 9.192 0.048 RESID 22 (V): HA 3.630 3.630 4.551 -0.921 RESID 22 (V): C 176.500 176.500 175.242 1.258 RESID 22 (V): CA 63.030 63.030 59.860 3.170 RESID 22 (V): CB 31.600 31.600 34.208 -2.607 RESID 23 (R): N 127.840 127.840 126.383 1.457 RESID 23 (R): HA 4.130 4.130 4.616 -0.486 RESID 23 (R): CA 56.600 56.600 54.970 1.630 RESID 23 (R): CB 32.150 32.150 30.687 1.463 RESID 23 (R): H 8.720 8.720 8.662 0.058 RESID 24 (K): HA 4.040 4.040 4.014 0.026 RESID 24 (K): C 176.960 176.960 176.283 0.677 RESID 24 (K): CA 58.800 58.800 58.204 0.596 RESID 24 (K): CB 32.060 32.060 32.538 -0.478 RESID 25 (K): N 115.870 115.870 119.064 -3.194 RESID 25 (K): HA 4.830 4.830 4.664 0.166 RESID 25 (K): CA 52.960 52.960 52.851 0.109 RESID 25 (K): CB 35.080 35.080 33.250 1.830 RESID 25 (K): H 7.720 7.720 7.663 0.057 RESID 26 (P): HA 4.830 4.830 4.728 0.102 RESID 26 (P): C 177.400 177.400 176.846 0.554 RESID 26 (P): CA 62.650 62.650 62.615 0.035 RESID 26 (P): CB 32.390 32.390 32.605 -0.215 RESID 27 (T): N 111.270 111.270 114.309 -3.039 RESID 27 (T): HA 4.530 4.530 4.273 0.257 RESID 27 (T): C 177.300 177.300 176.865 0.435 RESID 27 (T): CA 61.300 61.300 60.668 0.632 RESID 27 (T): CB 71.460 71.460 69.980 1.480 RESID 27 (T): H 8.380 8.380 8.037 0.343 RESID 28 (V): N 121.170 121.170 122.553 -1.383 RESID 28 (V): HA 3.883 3.883 3.801 0.082 RESID 28 (V): C 177.030 177.030 176.140 0.890 RESID 28 (V): CA 65.200 65.200 65.101 0.099 RESID 28 (V): CB 31.400 31.400 31.632 -0.232 RESID 28 (V): H 8.910 8.910 8.511 0.399 RESID 29 (E): N 116.800 116.800 118.786 -1.986 RESID 29 (E): HA 3.920 3.920 4.093 -0.173 RESID 29 (E): C 176.200 176.200 175.921 0.279 RESID 29 (E): CA 57.250 57.250 55.404 1.846 RESID 29 (E): CB 28.170 28.170 29.183 -1.013 RESID 29 (E): H 7.990 7.990 8.064 -0.074 RESID 30 (G): N 105.500 105.500 107.055 -1.555 RESID 30 (G): C 174.900 174.900 173.705 1.195 RESID 30 (G): CA 44.460 44.460 45.071 -0.611 RESID 30 (G): H 7.950 7.950 7.552 0.398 RESID 31 (F): N 119.300 119.300 118.927 0.373 RESID 31 (F): HA 4.760 4.760 4.943 -0.183 RESID 31 (F): C 176.400 176.400 175.870 0.530 RESID 31 (F): CA 55.900 55.900 54.537 1.363 RESID 31 (F): CB 35.500 35.500 39.349 -3.849 RESID 31 (F): H 7.520 7.520 7.400 0.120 RESID 32 (T): N 112.300 112.300 115.622 -3.322 RESID 32 (T): HA 4.330 4.330 4.458 -0.128 RESID 32 (T): C 175.200 175.200 174.373 0.827 RESID 32 (T): CA 62.780 62.780 62.608 0.172 RESID 32 (T): CB 70.350 70.350 70.166 0.184 RESID 32 (T): H 7.770 7.770 9.147 -1.377 RESID 33 (H): N 121.900 121.900 121.686 0.214 RESID 33 (H): HA 5.500 5.500 5.273 0.227 RESID 33 (H): C 173.880 173.880 173.422 0.458 RESID 33 (H): CA 56.780 56.780 56.689 0.091 RESID 33 (H): CB 35.640 35.640 32.810 2.830 RESID 33 (H): H 9.110 9.110 8.787 0.323 RESID 34 (D): N 120.300 120.300 123.509 -3.209 RESID 34 (D): HA 5.400 5.400 5.504 -0.104 RESID 34 (D): C 175.100 175.100 174.914 0.186 RESID 34 (D): CA 53.310 53.310 53.861 -0.551 RESID 34 (D): CB 43.100 43.100 44.153 -1.053 RESID 34 (D): H 8.810 8.810 9.129 -0.319 RESID 35 (W): N 119.800 119.800 120.484 -0.684 RESID 35 (W): HA 5.730 5.730 5.590 0.140 RESID 35 (W): C 174.900 174.900 173.360 1.540 RESID 35 (W): CA 54.900 54.900 55.060 -0.160 RESID 35 (W): CB 35.070 35.070 33.162 1.908 RESID 35 (W): H 9.250 9.250 8.960 0.290 RESID 36 (M): N 120.980 120.980 121.730 -0.750 RESID 36 (M): HA 5.750 5.750 5.870 -0.120 RESID 36 (M): C 173.700 173.700 174.284 -0.584 RESID 36 (M): CA 54.830 54.830 54.619 0.211 RESID 36 (M): CB 35.220 35.220 36.495 -1.275 RESID 36 (M): H 9.080 9.080 8.912 0.168 RESID 37 (V): N 126.220 126.220 121.455 4.765 RESID 37 (V): HA 5.310 5.310 5.179 0.131 RESID 37 (V): C 172.300 172.300 174.518 -2.218 RESID 37 (V): CA 58.540 58.540 59.766 -1.226 RESID 37 (V): CB 35.070 35.070 33.547 1.523 RESID 37 (V): H 9.080 9.080 8.837 0.243 RESID 38 (F): N 120.640 120.640 121.559 -0.919 RESID 38 (F): HA 5.970 5.970 5.258 0.712 RESID 38 (F): C 172.960 172.960 174.972 -2.012 RESID 38 (F): CA 56.130 56.130 56.958 -0.828 RESID 38 (F): CB 43.000 43.000 43.764 -0.764 RESID 38 (F): H 8.320 8.320 8.970 -0.650 RESID 39 (V): N 116.500 116.500 120.778 -4.278 RESID 39 (V): HA 5.010 5.010 5.615 -0.605 RESID 39 (V): C 174.700 174.700 174.328 0.372 RESID 39 (V): CA 61.640 61.640 60.205 1.435 RESID 39 (V): CB 35.400 35.400 33.550 1.850 RESID 39 (V): H 8.580 8.580 9.453 -0.873 RESID 40 (R): N 124.100 124.100 124.480 -0.380 RESID 40 (R): HA 5.080 5.080 4.910 0.170 RESID 40 (R): C 173.800 173.800 174.285 -0.485 RESID 40 (R): CA 54.930 54.930 55.220 -0.290 RESID 40 (R): CB 33.580 33.580 32.917 0.663 RESID 40 (R): H 9.880 9.880 8.705 1.175 RESID 41 (G): N 107.640 107.640 106.405 1.235 RESID 41 (G): CA 43.970 43.970 42.414 1.556 RESID 41 (G): H 8.910 8.910 8.477 0.433 RESID 42 (P): HA 4.490 4.490 4.367 0.123 RESID 42 (P): C 177.300 177.300 176.763 0.537 RESID 42 (P): CA 62.440 62.440 62.486 -0.046 RESID 42 (P): CB 32.110 32.110 32.341 -0.231 RESID 43 (E): N 121.050 121.050 122.106 -1.056 RESID 43 (E): HA 3.790 3.790 4.054 -0.264 RESID 43 (E): C 176.110 176.110 176.865 -0.755 RESID 43 (E): CA 57.850 57.850 58.600 -0.750 RESID 43 (E): CB 27.850 27.850 28.479 -0.629 RESID 43 (E): H 9.060 9.060 8.786 0.274 RESID 44 (H): N 114.100 114.100 117.033 -2.933 RESID 44 (H): HA 4.351 4.351 4.318 0.033 RESID 44 (H): C 175.170 175.170 174.097 1.073 RESID 44 (H): CA 57.650 57.650 56.747 0.903 RESID 44 (H): CB 28.370 28.370 28.438 -0.068 RESID 44 (H): H 8.420 8.420 8.572 -0.152 RESID 45 (S): N 115.540 115.540 117.528 -1.988 RESID 45 (S): HA 4.560 4.560 4.434 0.126 RESID 45 (S): C 173.700 173.700 173.619 0.081 RESID 45 (S): CA 58.710 58.710 56.921 1.789 RESID 45 (S): CB 65.040 65.040 63.804 1.236 RESID 45 (S): H 7.870 7.870 7.734 0.136 RESID 46 (N): N 123.900 123.900 123.964 -0.064 RESID 46 (N): HA 5.120 5.120 4.946 0.174 RESID 46 (N): C 176.300 176.300 175.712 0.588 RESID 46 (N): CA 52.690 52.690 52.542 0.147 RESID 46 (N): CB 38.730 38.730 41.104 -2.374 RESID 46 (N): H 9.480 9.480 8.603 0.877 RESID 47 (I): N 115.240 115.240 120.066 -4.826 RESID 47 (I): HA 3.940 3.940 3.135 0.805 RESID 47 (I): C 176.000 176.000 176.553 -0.553 RESID 47 (I): CA 63.200 63.200 62.576 0.624 RESID 47 (I): CB 36.700 36.700 37.872 -1.172 RESID 47 (I): H 8.170 8.170 8.708 -0.538 RESID 48 (Q): N 123.200 123.200 119.087 4.113 RESID 48 (Q): HA 4.280 4.280 4.061 0.219 RESID 48 (Q): C 175.670 175.670 176.628 -0.958 RESID 48 (Q): CA 57.900 57.900 57.896 0.004 RESID 48 (Q): CB 26.990 26.990 28.143 -1.153 RESID 48 (Q): H 8.850 8.850 8.069 0.781 RESID 49 (H): N 115.400 115.400 116.853 -1.453 RESID 49 (H): HA 4.570 4.570 4.391 0.179 RESID 49 (H): C 176.380 176.380 177.245 -0.865 RESID 49 (H): CA 58.750 58.750 58.562 0.188 RESID 49 (H): CB 31.620 31.620 30.727 0.893 RESID 49 (H): H 7.400 7.400 7.469 -0.069 RESID 50 (F): N 109.800 109.800 113.974 -4.174 RESID 50 (F): HA 5.230 5.230 4.888 0.342 RESID 50 (F): C 173.800 173.800 174.207 -0.407 RESID 50 (F): CA 56.660 56.660 56.816 -0.156 RESID 50 (F): CB 41.000 41.000 39.426 1.574 RESID 50 (F): H 7.570 7.570 7.558 0.012 RESID 51 (V): N 127.810 127.810 120.414 7.396 RESID 51 (V): HA 4.370 4.370 4.857 -0.487 RESID 51 (V): C 174.500 174.500 174.537 -0.037 RESID 51 (V): CA 63.000 63.000 61.447 1.553 RESID 51 (V): CB 33.280 33.280 34.888 -1.608 RESID 51 (V): H 7.810 7.810 7.974 -0.164 RESID 52 (E): N 130.700 130.700 127.358 3.342 RESID 52 (E): HA 3.980 3.980 4.511 -0.531 RESID 52 (E): C 175.400 175.400 175.659 -0.259 RESID 52 (E): CA 58.100 58.100 57.042 1.058 RESID 52 (E): CB 31.580 31.580 32.276 -0.696 RESID 52 (E): H 9.380 9.380 8.871 0.509 RESID 53 (K): N 109.200 109.200 113.873 -4.673 RESID 53 (K): HA 4.800 4.800 4.927 -0.127 RESID 53 (K): C 172.300 172.300 174.536 -2.236 RESID 53 (K): CA 54.840 54.840 54.630 0.210 RESID 53 (K): CB 34.250 34.250 35.990 -1.740 RESID 53 (K): H 7.190 7.190 7.397 -0.207 RESID 54 (V): N 120.380 120.380 117.646 2.734 RESID 54 (V): HA 4.770 4.770 4.656 0.114 RESID 54 (V): C 173.600 173.600 173.896 -0.296 RESID 54 (V): CA 61.040 61.040 61.498 -0.458 RESID 54 (V): CB 34.700 34.700 36.669 -1.969 RESID 54 (V): H 8.450 8.450 8.299 0.151 RESID 55 (V): N 126.920 126.920 122.598 4.322 RESID 55 (V): HA 4.700 4.700 4.858 -0.158 RESID 55 (V): C 173.800 173.800 173.787 0.013 RESID 55 (V): CA 60.870 60.870 60.840 0.030 RESID 55 (V): CB 34.100 34.100 36.987 -2.887 RESID 55 (V): H 9.260 9.260 9.136 0.124 RESID 56 (F): N 126.130 126.130 123.852 2.278 RESID 56 (F): HA 4.690 4.690 4.985 -0.295 RESID 56 (F): C 174.000 174.000 174.264 -0.264 RESID 56 (F): CA 56.580 56.580 56.752 -0.172 RESID 56 (F): CB 40.890 40.890 42.555 -1.665 RESID 56 (F): H 9.290 9.290 8.560 0.730 RESID 57 (H): N 124.180 124.180 124.148 0.032 RESID 57 (H): HA 4.800 4.800 5.003 -0.203 RESID 57 (H): C 174.700 174.700 174.820 -0.120 RESID 57 (H): CA 55.320 55.320 55.104 0.216 RESID 57 (H): CB 30.100 30.100 29.021 1.079 RESID 57 (H): H 8.690 8.690 8.479 0.211 RESID 58 (L): N 122.050 122.050 123.495 -1.445 RESID 58 (L): HA 4.240 4.240 4.399 -0.159 RESID 58 (L): C 174.400 174.400 176.992 -2.592 RESID 58 (L): CA 55.410 55.410 54.769 0.641 RESID 58 (L): CB 41.160 41.160 42.442 -1.282 RESID 58 (L): H 9.050 9.050 8.167 0.883 RESID 59 (H): N 118.510 118.510 117.868 0.642 RESID 59 (H): C 175.300 175.300 176.518 -1.218 RESID 59 (H): CA 59.110 59.110 56.305 2.805 RESID 59 (H): CB 30.930 30.930 31.036 -0.106 RESID 59 (H): H 5.160 5.160 7.937 -2.777 RESID 60 (E): N 122.190 122.190 125.173 -2.983 RESID 60 (E): HA 3.960 3.960 3.967 -0.007 RESID 60 (E): C 175.130 175.130 177.150 -2.020 RESID 60 (E): CA 59.010 59.010 59.912 -0.902 RESID 60 (E): CB 28.820 28.820 28.708 0.112 RESID 60 (E): H 7.960 7.960 8.469 -0.509 RESID 61 (S): N 116.940 116.940 113.325 3.615 RESID 61 (S): HA 4.200 4.200 4.355 -0.155 RESID 61 (S): CA 60.010 60.010 59.875 0.135 RESID 61 (S): CB 63.140 63.140 63.332 -0.192 RESID 61 (S): H 8.540 8.540 8.287 0.253 RESID 62 (F): N 123.700 123.700 122.827 0.873 RESID 62 (F): HA 4.550 4.550 4.684 -0.134 RESID 62 (F): CA 57.940 57.940 55.847 2.093 RESID 62 (F): CB 38.400 38.400 39.257 -0.857 RESID 62 (F): H 8.640 8.640 8.159 0.481 RESID 63 (P): HA 4.410 4.410 4.492 -0.082 RESID 63 (P): C 176.400 176.400 176.064 0.336 RESID 63 (P): CA 62.600 62.600 63.269 -0.669 RESID 63 (P): CB 31.860 31.860 31.979 -0.119 RESID 64 (R): N 116.840 116.840 120.293 -3.453 RESID 64 (R): HA 4.100 4.100 4.104 -0.004 RESID 64 (R): CA 55.610 55.610 56.130 -0.520 RESID 64 (R): CB 28.830 28.830 28.748 0.082 RESID 64 (R): H 8.890 8.890 8.620 0.270 RESID 65 (P): HA 3.990 3.990 4.403 -0.413 RESID 65 (P): C 175.800 175.800 177.119 -1.319 RESID 65 (P): CA 65.810 65.810 63.964 1.846 RESID 65 (P): CB 31.880 31.880 31.974 -0.095 RESID 66 (K): N 119.035 119.035 120.261 -1.226 RESID 66 (K): HA 4.610 4.610 5.070 -0.460 RESID 66 (K): C 175.400 175.400 175.830 -0.430 RESID 66 (K): CA 55.453 55.453 55.270 0.183 RESID 66 (K): CB 31.730 31.730 32.062 -0.332 RESID 66 (K): H 7.630 7.630 7.894 -0.264 RESID 67 (R): N 127.394 127.394 127.975 -0.581 RESID 67 (R): HA 4.740 4.740 4.601 0.139 RESID 67 (R): C 174.500 174.500 175.020 -0.520 RESID 67 (R): CA 52.800 52.800 52.679 0.121 RESID 67 (R): CB 29.714 29.714 30.000 -0.286 RESID 67 (R): H 8.855 8.855 8.727 0.128 RESID 68 (V): N 124.388 124.388 120.933 3.455 RESID 68 (V): HA 4.580 4.580 4.853 -0.273 RESID 68 (V): C 176.850 176.850 175.534 1.316 RESID 68 (V): CA 62.073 62.073 60.297 1.776 RESID 68 (V): CB 33.604 33.604 32.869 0.735 RESID 68 (V): H 8.681 8.681 8.353 0.328 RESID 69 (C): N 127.080 127.080 126.491 0.589 RESID 69 (C): HA 5.070 5.070 4.725 0.345 RESID 69 (C): CA 58.346 58.346 58.262 0.084 RESID 69 (C): CB 30.770 30.770 30.758 0.012 RESID 69 (C): H 9.455 9.455 8.981 0.474 RESID 70 (K): N 125.480 125.480 122.505 2.975 RESID 70 (K): HA 4.490 4.490 4.479 0.011 RESID 70 (K): C 174.300 174.300 175.732 -1.432 RESID 70 (K): CA 57.760 57.760 56.678 1.082 RESID 70 (K): CB 33.170 33.170 33.472 -0.302 RESID 70 (K): H 9.050 9.050 8.766 0.284 RESID 71 (D): N 116.940 116.940 118.879 -1.939 RESID 71 (D): HA 5.100 5.100 4.719 0.381 RESID 71 (D): CA 51.080 51.080 51.352 -0.272 RESID 71 (D): CB 43.380 43.380 39.756 3.624 RESID 71 (D): H 7.620 7.620 7.477 0.143 RESID 72 (P): HA 3.260 3.260 4.179 -0.919 RESID 72 (P): CA 60.650 60.650 62.878 -2.228 RESID 72 (P): CB 30.040 30.040 30.934 -0.894 RESID 73 (P): HA 4.100 4.100 4.144 -0.044 RESID 73 (P): C 174.700 174.700 175.893 -1.193 RESID 73 (P): CA 61.690 61.690 64.316 -2.626 RESID 73 (P): CB 34.040 34.040 31.295 2.745 RESID 74 (Y): N 125.400 125.400 124.896 0.504 RESID 74 (Y): HA 4.850 4.850 4.473 0.377 RESID 74 (Y): C 172.900 172.900 175.357 -2.457 RESID 74 (Y): CA 55.670 55.670 58.164 -2.494 RESID 74 (Y): CB 35.400 35.400 38.617 -3.217 RESID 74 (Y): H 8.960 8.960 8.315 0.645 RESID 75 (K): N 121.400 121.400 119.877 1.523 RESID 75 (K): HA 5.590 5.590 4.849 0.741 RESID 75 (K): C 173.800 173.800 174.247 -0.447 RESID 75 (K): CA 54.650 54.650 54.488 0.162 RESID 75 (K): CB 35.890 35.890 36.573 -0.683 RESID 75 (K): H 7.670 7.670 7.877 -0.207 RESID 76 (V): N 119.800 119.800 120.424 -0.624 RESID 76 (V): HA 3.890 3.890 4.140 -0.250 RESID 76 (V): C 173.900 173.900 174.154 -0.254 RESID 76 (V): CA 61.730 61.730 60.592 1.138 RESID 76 (V): CB 35.540 35.540 35.679 -0.139 RESID 76 (V): H 8.180 8.180 7.810 0.370 RESID 77 (E): N 126.190 126.190 126.640 -0.450 RESID 77 (E): HA 4.950 4.950 4.927 0.023 RESID 77 (E): C 174.700 174.700 174.964 -0.264 RESID 77 (E): CA 54.940 54.940 55.189 -0.249 RESID 77 (E): CB 31.550 31.550 31.832 -0.282 RESID 77 (E): H 8.270 8.270 8.550 -0.280 RESID 78 (E): N 126.180 126.180 123.560 2.620 RESID 78 (E): HA 4.450 4.450 4.589 -0.139 RESID 78 (E): C 175.400 175.400 173.800 1.600 RESID 78 (E): CA 54.042 54.042 53.984 0.058 RESID 78 (E): CB 37.100 37.100 33.951 3.149 RESID 78 (E): H 7.870 7.870 8.451 -0.581 RESID 79 (S): N 112.109 112.109 113.201 -1.092 RESID 79 (S): HA 5.560 5.560 5.393 0.167 RESID 79 (S): C 172.490 172.490 172.989 -0.499 RESID 79 (S): CA 57.754 57.754 56.431 1.323 RESID 79 (S): CB 65.861 65.861 65.430 0.431 RESID 79 (S): H 7.714 7.714 8.341 -0.627 RESID 80 (G): N 106.048 106.048 110.357 -4.309 RESID 80 (G): C 172.630 172.630 172.077 0.553 RESID 80 (G): CA 46.570 46.570 45.398 1.172 RESID 80 (G): H 8.828 8.828 8.907 -0.079 RESID 81 (Y): N 115.280 115.280 116.988 -1.708 RESID 81 (Y): HA 5.680 5.680 5.382 0.298 RESID 81 (Y): C 174.100 174.100 174.106 -0.006 RESID 81 (Y): CA 55.500 55.500 56.395 -0.895 RESID 81 (Y): CB 41.340 41.340 39.058 2.282 RESID 81 (Y): H 8.770 8.770 8.200 0.570 RESID 82 (A): N 122.350 122.350 122.566 -0.216 RESID 82 (A): HA 4.400 4.400 4.544 -0.144 RESID 82 (A): CA 52.040 52.040 51.652 0.388 RESID 82 (A): CB 22.400 22.400 21.192 1.208 RESID 82 (A): H 7.160 7.160 7.374 -0.214 RESID 83 (G): N 107.100 107.100 106.650 0.450 RESID 83 (G): C 172.500 172.500 173.604 -1.104 RESID 83 (G): CA 44.610 44.610 44.106 0.504 RESID 83 (G): H 8.220 8.220 8.271 -0.051 RESID 84 (F): N 111.660 111.660 115.592 -3.932 RESID 84 (F): HA 4.690 4.690 4.609 0.081 RESID 84 (F): C 172.460 172.460 173.551 -1.091 RESID 84 (F): CA 56.500 56.500 56.577 -0.077 RESID 84 (F): CB 38.580 38.580 39.691 -1.111 RESID 84 (F): H 7.700 7.700 7.905 -0.205 RESID 85 (I): N 117.810 117.810 121.568 -3.758 RESID 85 (I): HA 4.310 4.310 4.124 0.186 RESID 85 (I): CA 59.340 59.340 60.972 -1.632 RESID 85 (I): CB 35.260 35.260 37.247 -1.987 RESID 85 (I): H 8.340 8.340 8.580 -0.240 RESID 86 (L): N 108.130 108.130 129.435 -21.305 RESID 86 (L): HA 4.980 4.980 5.049 -0.069 RESID 86 (L): CA 53.200 53.200 51.035 2.165 RESID 86 (L): CB 45.300 45.300 45.694 -0.394 RESID 86 (L): H 9.900 9.900 8.859 1.041 RESID 87 (P): HA 5.100 5.100 4.488 0.612 RESID 87 (P): C 175.340 175.340 175.811 -0.471 RESID 87 (P): CA 63.110 63.110 62.901 0.209 RESID 87 (P): CB 31.560 31.560 30.586 0.974 RESID 88 (I): N 126.000 126.000 125.831 0.169 RESID 88 (I): HA 4.790 4.790 4.211 0.579 RESID 88 (I): C 176.100 176.100 175.137 0.963 RESID 88 (I): CA 60.560 60.560 60.499 0.061 RESID 88 (I): CB 42.000 42.000 40.013 1.987 RESID 88 (I): H 9.380 9.380 8.595 0.785 RESID 89 (E): N 123.900 123.900 124.162 -0.262 RESID 89 (E): HA 5.200 5.200 5.284 -0.084 RESID 89 (E): C 173.800 173.800 175.406 -1.606 RESID 89 (E): CA 53.970 53.970 54.523 -0.553 RESID 89 (E): CB 34.380 34.380 33.713 0.667 RESID 89 (E): H 9.320 9.320 8.837 0.483 RESID 90 (V): N 123.980 123.980 122.784 1.196 RESID 90 (V): HA 4.160 4.160 4.192 -0.032 RESID 90 (V): C 174.800 174.800 174.425 0.375 RESID 90 (V): CA 61.990 61.990 61.111 0.879 RESID 90 (V): CB 32.490 32.490 33.587 -1.097 RESID 90 (V): H 8.630 8.630 8.342 0.288 RESID 91 (Y): N 124.230 124.230 125.924 -1.694 RESID 91 (Y): HA 4.660 4.660 4.629 0.031 RESID 91 (Y): C 176.800 176.800 175.519 1.281 RESID 91 (Y): CA 56.700 56.700 57.036 -0.336 RESID 91 (Y): CB 40.240 40.240 38.948 1.292 RESID 91 (Y): H 8.640 8.640 9.100 -0.460 RESID 92 (F): N 121.200 121.200 122.683 -1.483 RESID 92 (F): HA 5.660 5.660 5.231 0.429 RESID 92 (F): CA 56.510 56.510 54.891 1.619 RESID 92 (F): CB 42.700 42.700 41.725 0.975 RESID 92 (F): H 8.750 8.750 9.028 -0.278 RESID 93 (K): N 123.450 123.450 122.491 0.959 RESID 93 (K): HA 4.600 4.600 4.539 0.061 RESID 93 (K): C 174.200 174.200 175.205 -1.005 RESID 93 (K): CA 55.180 55.180 56.127 -0.947 RESID 93 (K): CB 31.680 31.680 32.133 -0.453 RESID 93 (K): H 8.560 8.560 9.061 -0.501 RESID 94 (N): N 118.800 118.800 120.645 -1.845 RESID 94 (N): HA 4.440 4.440 4.957 -0.517 RESID 94 (N): CA 51.210 51.210 52.406 -1.196 RESID 94 (N): CB 39.800 39.800 42.084 -2.284 RESID 94 (N): H 7.820 7.820 8.125 -0.305 RESID 95 (K): HA 4.330 4.330 4.358 -0.028 RESID 95 (K): C 175.800 175.800 175.326 0.474 RESID 95 (K): CA 56.210 56.210 57.392 -1.182 RESID 95 (K): CB 33.010 33.010 32.986 0.024 RESID 96 (E): N 118.330 118.330 118.868 -0.538 RESID 96 (E): HA 4.510 4.510 4.413 0.097 RESID 96 (E): C 173.200 173.200 175.951 -2.751 RESID 96 (E): CA 54.100 54.100 54.142 -0.042 RESID 96 (E): CB 31.470 31.470 29.809 1.661 RESID 96 (E): H 7.120 7.120 7.593 -0.473 RESID 97 (E): N 115.630 115.630 119.511 -3.881 RESID 97 (E): HA 4.430 4.430 4.183 0.247 RESID 97 (E): CA 54.860 54.860 56.160 -1.300 RESID 97 (E): CB 29.270 29.270 29.134 0.136 RESID 97 (E): H 8.060 8.060 8.375 -0.315 RESID 98 (P): HA 5.000 5.000 4.240 0.760 RESID 98 (P): C 175.900 175.900 176.125 -0.225 RESID 98 (P): CA 62.160 62.160 64.272 -2.112 RESID 98 (P): CB 34.000 34.000 32.244 1.756 RESID 99 (R): N 122.800 122.800 118.419 4.381 RESID 99 (R): HA 4.630 4.630 4.585 0.045 RESID 99 (R): C 175.800 175.800 175.522 0.278 RESID 99 (R): CA 56.490 56.490 56.165 0.325 RESID 99 (R): CB 30.410 30.410 31.082 -0.672 RESID 99 (R): H 8.602 8.602 8.520 0.082 RESID 100 (K): N 113.220 113.220 117.272 -4.052 RESID 100 (K): HA 4.940 4.940 4.705 0.235 RESID 100 (K): C 174.100 174.100 174.349 -0.249 RESID 100 (K): CA 53.910 53.910 54.371 -0.461 RESID 100 (K): CB 34.720 34.720 35.667 -0.947 RESID 100 (K): H 7.650 7.650 7.358 0.292 RESID 101 (V): N 116.230 116.230 121.389 -5.159 RESID 101 (V): HA 4.270 4.270 4.161 0.109 RESID 101 (V): C 171.600 171.600 173.610 -2.010 RESID 101 (V): CA 60.260 60.260 59.081 1.179 RESID 101 (V): CB 35.180 35.180 35.419 -0.239 RESID 101 (V): H 8.120 8.120 8.181 -0.061 RESID 102 (R): N 124.980 124.980 126.812 -1.832 RESID 102 (R): HA 5.160 5.160 4.834 0.326 RESID 102 (R): C 174.340 174.340 175.195 -0.855 RESID 102 (R): CA 53.750 53.750 54.703 -0.953 RESID 102 (R): CB 33.350 33.350 31.870 1.480 RESID 102 (R): H 7.930 7.930 8.223 -0.293 RESID 103 (F): N 124.590 124.590 126.811 -2.221 RESID 103 (F): HA 4.792 4.792 4.811 -0.019 RESID 103 (F): C 174.280 174.280 174.741 -0.461 RESID 103 (F): CA 55.980 55.980 55.044 0.937 RESID 103 (F): CB 42.250 42.250 40.105 2.146 RESID 103 (F): H 9.390 9.390 9.146 0.244 RESID 104 (D): N 124.700 124.700 126.551 -1.851 RESID 104 (D): HA 4.799 4.799 4.709 0.090 RESID 104 (D): C 174.500 174.500 174.942 -0.442 RESID 104 (D): CA 54.390 54.390 54.831 -0.442 RESID 104 (D): CB 40.230 40.230 39.822 0.408 RESID 104 (D): H 9.010 9.010 8.913 0.097 RESID 105 (Y): N 129.840 129.840 125.190 4.650 RESID 105 (Y): HA 4.100 4.100 4.519 -0.419 RESID 105 (Y): C 173.100 173.100 174.018 -0.918 RESID 105 (Y): CA 58.680 58.680 57.712 0.968 RESID 105 (Y): CB 41.850 41.850 40.950 0.900 RESID 105 (Y): H 8.140 8.140 8.252 -0.112 RESID 106 (D): N 126.800 126.800 127.855 -1.055 RESID 106 (D): HA 4.220 4.220 4.377 -0.157 RESID 106 (D): C 172.900 172.900 174.597 -1.697 RESID 106 (D): CA 53.510 53.510 53.641 -0.131 RESID 106 (D): CB 39.500 39.500 41.171 -1.671 RESID 106 (D): H 7.730 7.730 8.276 -0.546 RESID 107 (L): N 132.150 132.150 128.483 3.667 RESID 107 (L): HA 2.840 2.840 3.464 -0.624 RESID 107 (L): C 172.100 172.100 175.013 -2.913 RESID 107 (L): CA 53.700 53.700 54.058 -0.358 RESID 107 (L): CB 39.240 39.240 41.317 -2.077 RESID 107 (L): H 7.770 7.770 7.729 0.041 RESID 108 (F): N 118.960 118.960 121.687 -2.727 RESID 108 (F): HA 4.690 4.690 4.932 -0.242 RESID 108 (F): C 174.300 174.300 173.881 0.419 RESID 108 (F): CA 54.690 54.690 55.267 -0.577 RESID 108 (F): CB 40.290 40.290 40.567 -0.277 RESID 108 (F): H 6.060 6.060 7.050 -0.990 RESID 109 (L): N 118.900 118.900 123.655 -4.755 RESID 109 (L): HA 4.400 4.400 4.803 -0.403 RESID 109 (L): CA 52.160 52.160 53.485 -1.325 RESID 109 (L): CB 43.080 43.080 44.351 -1.271 RESID 109 (L): H 8.388 8.388 8.470 -0.082 RESID 111 (L): HA 4.440 4.440 4.416 0.024 RESID 111 (L): C 177.300 177.300 177.080 0.220 RESID 111 (L): CA 54.220 54.220 55.108 -0.888 RESID 111 (L): CB 43.870 43.870 42.618 1.252 RESID 112 (E): N 120.660 120.660 122.923 -2.263 RESID 112 (E): HA 4.170 4.170 4.029 0.141 RESID 112 (E): CA 58.460 58.460 58.519 -0.059 RESID 112 (E): CB 29.690 29.690 29.916 -0.226 RESID 112 (E): H 8.780 8.780 8.770 0.010 RESID 113 (G): C 173.900 173.900 173.891 0.009 RESID 113 (G): CA 44.950 44.950 44.837 0.113 RESID 114 (H): N 120.890 120.890 120.117 0.773 RESID 114 (H): HA 4.906 4.906 5.066 -0.160 RESID 114 (H): CA 54.770 54.770 54.476 0.294 RESID 114 (H): CB 30.590 30.590 32.186 -1.596 RESID 114 (H): H 7.934 7.934 7.925 0.009 RESID 115 (P): HA 4.800 4.800 5.122 -0.322 RESID 115 (P): CA 62.090 62.090 60.983 1.107 RESID 115 (P): CB 30.680 30.680 31.725 -1.045 RESID 116 (P): C 176.600 176.600 175.582 1.018 RESID 116 (P): CB 32.300 32.300 32.059 0.241 RESID 117 (V): N 127.480 127.480 126.508 0.972 RESID 117 (V): HA 3.790 3.790 4.237 -0.447 RESID 117 (V): CA 62.700 62.700 61.850 0.850 RESID 117 (V): CB 33.200 33.200 33.756 -0.556 RESID 117 (V): H 8.890 8.890 7.923 0.967 RESID 118 (N): HA 4.990 4.990 4.895 0.095 RESID 118 (N): C 172.700 172.700 173.626 -0.926 RESID 118 (N): CA 53.360 53.360 53.600 -0.240 RESID 118 (N): CB 39.200 39.200 39.951 -0.751 RESID 119 (H): N 124.930 124.930 125.913 -0.983 RESID 119 (H): HA 4.820 4.820 5.080 -0.260 RESID 119 (H): C 173.500 173.500 172.862 0.638 RESID 119 (H): CA 56.970 56.970 55.039 1.931 RESID 119 (H): CB 34.670 34.670 34.040 0.630 RESID 119 (H): H 8.790 8.790 8.900 -0.110 RESID 120 (L): N 128.280 128.280 124.742 3.538 RESID 120 (L): HA 4.950 4.950 5.269 -0.319 RESID 120 (L): C 174.030 174.030 174.957 -0.927 RESID 120 (L): CA 54.440 54.440 53.211 1.229 RESID 120 (L): CB 46.600 46.600 46.389 0.211 RESID 120 (L): H 7.460 7.460 8.529 -1.069 RESID 121 (R): N 128.060 128.060 122.591 5.469 RESID 121 (R): HA 4.640 4.640 4.574 0.066 RESID 121 (R): C 173.400 173.400 173.424 -0.024 RESID 121 (R): CA 54.360 54.360 54.586 -0.226 RESID 121 (R): CB 34.260 34.260 32.984 1.276 RESID 121 (R): H 9.860 9.860 8.714 1.146 RESID 122 (C): N 125.290 125.290 121.053 4.237 RESID 122 (C): HA 5.020 5.020 5.094 -0.074 RESID 122 (C): C 174.600 174.600 174.470 0.130 RESID 122 (C): CA 58.290 58.290 56.385 1.905 RESID 122 (C): CB 28.030 28.030 29.429 -1.399 RESID 122 (C): H 8.835 8.835 8.557 0.278 RESID 123 (E): N 125.920 125.920 124.871 1.049 RESID 123 (E): HA 4.680 4.680 4.494 0.186 RESID 123 (E): C 174.500 174.500 174.659 -0.159 RESID 123 (E): CA 54.420 54.420 54.717 -0.297 RESID 123 (E): CB 32.583 32.583 31.690 0.893 RESID 123 (E): H 8.970 8.970 9.168 -0.198 RESID 124 (K): N 121.837 121.837 121.408 0.429 RESID 124 (K): HA 4.960 4.960 4.882 0.078 RESID 124 (K): C 175.700 175.700 175.717 -0.017 RESID 124 (K): CA 55.357 55.357 55.054 0.303 RESID 124 (K): CB 34.189 34.189 34.690 -0.501 RESID 124 (K): H 8.652 8.652 8.358 0.294 RESID 125 (L): N 127.000 127.000 129.270 -2.270 RESID 125 (L): HA 4.650 4.650 4.632 0.018 RESID 125 (L): C 175.110 175.110 175.595 -0.485 RESID 125 (L): CA 53.854 53.854 53.897 -0.043 RESID 125 (L): CB 44.267 44.267 43.611 0.656 RESID 125 (L): H 9.175 9.175 8.945 0.230 RESID 126 (T): N 117.779 117.779 120.008 -2.229 RESID 126 (T): HA 4.650 4.650 4.643 0.007 RESID 126 (T): C 173.200 173.200 173.521 -0.321 RESID 126 (T): CA 62.036 62.036 61.724 0.312 RESID 126 (T): CB 70.284 70.284 69.243 1.041 RESID 126 (T): H 8.331 8.331 8.388 -0.057 RESID 127 (F): N 126.576 126.576 125.801 0.775 RESID 127 (F): HA 4.590 4.590 4.662 -0.072 RESID 127 (F): C 174.860 174.860 174.575 0.285 RESID 127 (F): CA 56.864 56.864 56.582 0.282 RESID 127 (F): CB 39.000 39.000 40.939 -1.939 RESID 127 (F): H 9.051 9.051 8.928 0.123 RESID 128 (N): N 123.040 123.040 123.590 -0.550 RESID 128 (N): HA 4.620 4.620 4.641 -0.021 RESID 128 (N): CA 54.480 54.480 53.755 0.725 RESID 128 (N): CB 39.460 39.460 38.807 0.653 RESID 128 (N): H 8.880 8.880 8.860 0.020 RESID 129 (N): HA 4.760 4.760 4.545 0.215 RESID 129 (N): CA 52.900 52.900 53.214 -0.314 RESID 129 (N): CB 38.730 38.730 38.627 0.103 RESID 130 (P): HA 4.790 4.790 4.625 0.165 RESID 130 (P): C 177.470 177.470 176.803 0.667 RESID 130 (P): CA 62.574 62.574 62.621 -0.047 RESID 130 (P): CB 32.310 32.310 32.969 -0.659 RESID 131 (T): N 113.400 113.400 115.109 -1.709 RESID 131 (T): HA 4.300 4.300 4.199 0.101 RESID 131 (T): C 175.200 175.200 176.062 -0.862 RESID 131 (T): CA 62.200 62.200 61.821 0.379 RESID 131 (T): CB 70.600 70.600 70.263 0.337 RESID 131 (T): H 8.950 8.950 8.245 0.705 RESID 132 (E): N 122.199 122.199 125.455 -3.256 RESID 132 (E): HA 4.010 4.010 4.010 -0.000 RESID 132 (E): C 178.700 178.700 178.225 0.475 RESID 132 (E): CA 60.294 60.294 60.155 0.139 RESID 132 (E): CB 29.161 29.161 29.679 -0.518 RESID 132 (E): H 8.932 8.932 9.053 -0.121 RESID 133 (D): N 116.324 116.324 119.989 -3.665 RESID 133 (D): HA 4.330 4.330 4.371 -0.041 RESID 133 (D): C 177.800 177.800 178.605 -0.805 RESID 133 (D): CA 57.546 57.546 58.029 -0.483 RESID 133 (D): CB 41.823 41.823 40.550 1.273 RESID 133 (D): H 8.490 8.490 7.930 0.560 RESID 134 (F): N 119.914 119.914 120.887 -0.973 RESID 134 (F): HA 4.610 4.610 4.263 0.347 RESID 134 (F): C 177.300 177.300 177.234 0.066 RESID 134 (F): CA 59.538 59.538 59.815 -0.277 RESID 134 (F): CB 39.200 39.200 38.971 0.229 RESID 134 (F): H 7.787 7.787 7.505 0.282 RESID 135 (R): N 119.794 119.794 120.148 -0.354 RESID 135 (R): HA 3.350 3.350 3.578 -0.228 RESID 135 (R): C 177.370 177.370 178.255 -0.885 RESID 135 (R): CA 60.376 60.376 60.035 0.341 RESID 135 (R): CB 30.396 30.396 29.982 0.414 RESID 135 (R): H 9.087 9.087 8.877 0.210 RESID 136 (R): N 114.554 114.554 118.818 -4.264 RESID 136 (R): HA 3.820 3.820 3.875 -0.055 RESID 136 (R): C 178.950 178.950 178.703 0.247 RESID 136 (R): CA 59.800 59.800 59.892 -0.092 RESID 136 (R): CB 30.217 30.217 30.157 0.059 RESID 136 (R): H 7.747 7.747 8.203 -0.456 RESID 137 (K): N 118.298 118.298 119.174 -0.876 RESID 137 (K): HA 3.900 3.900 3.938 -0.038 RESID 137 (K): C 177.980 177.980 179.028 -1.048 RESID 137 (K): CA 60.395 60.395 59.582 0.813 RESID 137 (K): CB 32.447 32.447 32.361 0.086 RESID 137 (K): H 7.154 7.154 7.484 -0.330 RESID 138 (L): N 117.159 117.159 119.067 -1.908 RESID 138 (L): HA 3.420 3.420 3.703 -0.283 RESID 138 (L): C 179.100 179.100 178.985 0.115 RESID 138 (L): CA 57.231 57.231 57.363 -0.132 RESID 138 (L): CB 42.328 42.328 41.248 1.080 RESID 138 (L): H 7.709 7.709 7.763 -0.054 RESID 139 (L): N 115.158 115.158 117.597 -2.439 RESID 139 (L): HA 4.150 4.150 4.038 0.112 RESID 139 (L): C 177.600 177.600 178.549 -0.949 RESID 139 (L): CA 55.529 55.529 56.943 -1.414 RESID 139 (L): CB 41.744 41.744 41.682 0.062 RESID 139 (L): H 7.507 7.507 8.148 -0.641 RESID 140 (K): N 120.256 120.256 118.015 2.241 RESID 140 (K): HA 4.110 4.110 4.074 0.036 RESID 140 (K): C 175.800 175.800 176.959 -1.159 RESID 140 (K): CA 57.052 57.052 56.946 0.106 RESID 140 (K): CB 32.646 32.646 32.488 0.158 RESID 140 (K): H 7.304 7.304 7.527 -0.223 N HA C CA CB H RESID 5 (A): 0.656 -0.083 ----- 0.831 -0.443 0.548 RESID 6 (S): ----- -0.012 ----- 0.101 -0.070 ----- RESID 7 (S): ----- -0.097 ----- 0.164 0.465 ----- RESID 8 (C): ----- 0.023 -0.029 1.093 -0.270 ----- RESID 9 (A): -4.129 -0.023 0.473 0.868 1.057 -0.625 RESID 10 (V): -4.921 0.158 -1.163 -0.129 2.324 -0.248 RESID 11 (Q): -0.847 0.158 0.183 -0.299 1.387 0.049 RESID 12 (V): -1.336 0.306 -1.390 -0.070 2.619 0.135 RESID 13 (K): -3.737 -0.074 -0.930 0.325 1.888 -0.260 RESID 14 (L): -5.745 -0.245 -0.294 -0.101 1.265 0.491 RESID 15 (E): -1.896 -0.385 -1.297 1.008 -1.012 -0.159 RESID 16 (L): -1.794 -0.244 -2.382 0.332 2.457 0.545 RESID 17 (G): -1.538 ----- -1.984 1.562 ----- -1.394 RESID 18 (H): -7.696 -0.212 -0.327 -0.868 1.614 -0.888 RESID 19 (R): -4.765 0.421 1.811 -0.572 -0.428 0.087 RESID 20 (A): -1.680 -0.042 0.694 1.300 0.741 -0.214 RESID 21 (Q): 0.498 0.265 ----- 0.282 -0.280 0.048 RESID 22 (V): ----- -0.921 1.258 3.170 -2.607 ----- RESID 23 (R): 1.457 -0.486 ----- 1.630 1.463 0.058 RESID 24 (K): ----- 0.026 0.677 0.596 -0.478 ----- RESID 25 (K): -3.194 0.166 ----- 0.109 1.830 0.057 RESID 26 (P): ----- 0.102 0.554 0.035 -0.215 ----- RESID 27 (T): -3.039 0.257 0.435 0.632 1.480 0.343 RESID 28 (V): -1.383 0.082 0.890 0.099 -0.232 0.399 RESID 29 (E): -1.986 -0.173 0.279 1.846 -1.013 -0.074 RESID 30 (G): -1.555 ----- 1.195 -0.611 ----- 0.398 RESID 31 (F): 0.373 -0.183 0.530 1.363 -3.849 0.120 RESID 32 (T): -3.322 -0.128 0.827 0.172 0.184 -1.377 RESID 33 (H): 0.214 0.227 0.458 0.091 2.830 0.323 RESID 34 (D): -3.209 -0.104 0.186 -0.551 -1.053 -0.319 RESID 35 (W): -0.684 0.140 1.540 -0.160 1.908 0.290 RESID 36 (M): -0.750 -0.120 -0.584 0.211 -1.275 0.168 RESID 37 (V): 4.765 0.131 -2.218 -1.226 1.523 0.243 RESID 38 (F): -0.919 0.712 -2.012 -0.828 -0.764 -0.650 RESID 39 (V): -4.278 -0.605 0.372 1.435 1.850 -0.873 RESID 40 (R): -0.380 0.170 -0.485 -0.290 0.663 1.175 RESID 41 (G): 1.235 ----- ----- 1.556 ----- 0.433 RESID 42 (P): ----- 0.123 0.537 -0.046 -0.231 ----- RESID 43 (E): -1.056 -0.264 -0.755 -0.750 -0.629 0.274 RESID 44 (H): -2.933 0.033 1.073 0.903 -0.068 -0.152 RESID 45 (S): -1.988 0.126 0.081 1.789 1.236 0.136 RESID 46 (N): -0.064 0.174 0.588 0.147 -2.374 0.877 RESID 47 (I): -4.826 0.805 -0.553 0.624 -1.172 -0.538 RESID 48 (Q): 4.113 0.219 -0.958 0.004 -1.153 0.781 RESID 49 (H): -1.453 0.179 -0.865 0.188 0.893 -0.069 RESID 50 (F): -4.174 0.342 -0.407 -0.156 1.574 0.012 RESID 51 (V): 7.396 -0.487 -0.037 1.553 -1.608 -0.164 RESID 52 (E): 3.342 -0.531 -0.259 1.058 -0.696 0.509 RESID 53 (K): -4.673 -0.127 -2.236 0.210 -1.740 -0.207 RESID 54 (V): 2.734 0.114 -0.296 -0.458 -1.969 0.151 RESID 55 (V): 4.322 -0.158 0.013 0.030 -2.887 0.124 RESID 56 (F): 2.278 -0.295 -0.264 -0.172 -1.665 0.730 RESID 57 (H): 0.032 -0.203 -0.120 0.216 1.079 0.211 RESID 58 (L): -1.445 -0.159 -2.592 0.641 -1.282 0.883 RESID 59 (H): 0.642 ----- -1.218 2.805 -0.106 -2.777 RESID 60 (E): -2.983 -0.007 -2.020 -0.902 0.112 -0.509 RESID 61 (S): 3.615 -0.155 ----- 0.135 -0.192 0.253 RESID 62 (F): 0.873 -0.134 ----- 2.093 -0.857 0.481 RESID 63 (P): ----- -0.082 0.336 -0.669 -0.119 ----- RESID 64 (R): -3.453 -0.004 ----- -0.520 0.082 0.270 RESID 65 (P): ----- -0.413 -1.319 1.846 -0.095 ----- RESID 66 (K): -1.226 -0.460 -0.430 0.183 -0.332 -0.264 RESID 67 (R): -0.581 0.139 -0.520 0.121 -0.286 0.128 RESID 68 (V): 3.455 -0.273 1.316 1.776 0.735 0.328 RESID 69 (C): 0.589 0.345 ----- 0.084 0.012 0.474 RESID 70 (K): 2.975 0.011 -1.432 1.082 -0.302 0.284 RESID 71 (D): -1.939 0.381 ----- -0.272 3.624 0.143 RESID 72 (P): ----- -0.919 ----- -2.228 -0.894 ----- RESID 73 (P): ----- -0.044 -1.193 -2.626 2.745 ----- RESID 74 (Y): 0.504 0.377 -2.457 -2.494 -3.217 0.645 RESID 75 (K): 1.523 0.741 -0.447 0.162 -0.683 -0.207 RESID 76 (V): -0.624 -0.250 -0.254 1.138 -0.139 0.370 RESID 77 (E): -0.450 0.023 -0.264 -0.249 -0.282 -0.280 RESID 78 (E): 2.620 -0.139 1.600 0.058 3.149 -0.581 RESID 79 (S): -1.092 0.167 -0.499 1.323 0.431 -0.627 RESID 80 (G): -4.309 ----- 0.553 1.172 ----- -0.079 RESID 81 (Y): -1.708 0.298 -0.006 -0.895 2.282 0.570 RESID 82 (A): -0.216 -0.144 ----- 0.388 1.208 -0.214 RESID 83 (G): 0.450 ----- -1.104 0.504 ----- -0.051 RESID 84 (F): -3.932 0.081 -1.091 -0.077 -1.111 -0.205 RESID 85 (I): -3.758 0.186 ----- -1.632 -1.987 -0.240 RESID 86 (L): -21.305 -0.069 ----- 2.165 -0.394 1.041 RESID 87 (P): ----- 0.612 -0.471 0.209 0.974 ----- RESID 88 (I): 0.169 0.579 0.963 0.061 1.987 0.785 RESID 89 (E): -0.262 -0.084 -1.606 -0.553 0.667 0.483 RESID 90 (V): 1.196 -0.032 0.375 0.879 -1.097 0.288 RESID 91 (Y): -1.694 0.031 1.281 -0.336 1.292 -0.460 RESID 92 (F): -1.483 0.429 ----- 1.619 0.975 -0.278 RESID 93 (K): 0.959 0.061 -1.005 -0.947 -0.453 -0.501 RESID 94 (N): -1.845 -0.517 ----- -1.196 -2.284 -0.305 RESID 95 (K): ----- -0.028 0.474 -1.182 0.024 ----- RESID 96 (E): -0.538 0.097 -2.751 -0.042 1.661 -0.473 RESID 97 (E): -3.881 0.247 ----- -1.300 0.136 -0.315 RESID 98 (P): ----- 0.760 -0.225 -2.112 1.756 ----- RESID 99 (R): 4.381 0.045 0.278 0.325 -0.672 0.082 RESID 100 (K): -4.052 0.235 -0.249 -0.461 -0.947 0.292 RESID 101 (V): -5.159 0.109 -2.010 1.179 -0.239 -0.061 RESID 102 (R): -1.832 0.326 -0.855 -0.953 1.480 -0.293 RESID 103 (F): -2.221 -0.019 -0.461 0.937 2.146 0.244 RESID 104 (D): -1.851 0.090 -0.442 -0.442 0.408 0.097 RESID 105 (Y): 4.650 -0.419 -0.918 0.968 0.900 -0.112 RESID 106 (D): -1.055 -0.157 -1.697 -0.131 -1.671 -0.546 RESID 107 (L): 3.667 -0.624 -2.913 -0.358 -2.077 0.041 RESID 108 (F): -2.727 -0.242 0.419 -0.577 -0.277 -0.990 RESID 109 (L): -4.755 -0.403 ----- -1.325 -1.271 -0.082 RESID 111 (L): ----- 0.024 0.220 -0.888 1.252 ----- RESID 112 (E): -2.263 0.141 ----- -0.059 -0.226 0.010 RESID 113 (G): ----- ----- 0.009 0.113 ----- ----- RESID 114 (H): 0.773 -0.160 ----- 0.294 -1.596 0.009 RESID 115 (P): ----- -0.322 ----- 1.107 -1.045 ----- RESID 116 (P): ----- ----- 1.018 ----- 0.241 ----- RESID 117 (V): 0.972 -0.447 ----- 0.850 -0.556 0.967 RESID 118 (N): ----- 0.095 -0.926 -0.240 -0.751 ----- RESID 119 (H): -0.983 -0.260 0.638 1.931 0.630 -0.110 RESID 120 (L): 3.538 -0.319 -0.927 1.229 0.211 -1.069 RESID 121 (R): 5.469 0.066 -0.024 -0.226 1.276 1.146 RESID 122 (C): 4.237 -0.074 0.130 1.905 -1.399 0.278 RESID 123 (E): 1.049 0.186 -0.159 -0.297 0.893 -0.198 RESID 124 (K): 0.429 0.078 -0.017 0.303 -0.501 0.294 RESID 125 (L): -2.270 0.018 -0.485 -0.043 0.656 0.230 RESID 126 (T): -2.229 0.007 -0.321 0.312 1.041 -0.057 RESID 127 (F): 0.775 -0.072 0.285 0.282 -1.939 0.123 RESID 128 (N): -0.550 -0.021 ----- 0.725 0.653 0.020 RESID 129 (N): ----- 0.215 ----- -0.314 0.103 ----- RESID 130 (P): ----- 0.165 0.667 -0.047 -0.659 ----- RESID 131 (T): -1.709 0.101 -0.862 0.379 0.337 0.705 RESID 132 (E): -3.256 -0.000 0.475 0.139 -0.518 -0.121 RESID 133 (D): -3.665 -0.041 -0.805 -0.483 1.273 0.560 RESID 134 (F): -0.973 0.347 0.066 -0.277 0.229 0.282 RESID 135 (R): -0.354 -0.228 -0.885 0.341 0.414 0.210 RESID 136 (R): -4.264 -0.055 0.247 -0.092 0.059 -0.456 RESID 137 (K): -0.876 -0.038 -1.048 0.813 0.086 -0.330 RESID 138 (L): -1.908 -0.283 0.115 -0.132 1.080 -0.054 RESID 139 (L): -2.439 0.112 -0.949 -1.414 0.062 -0.641 RESID 140 (K): 2.241 0.036 -1.159 0.106 0.158 -0.223 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 114 Average Difference: 0.973 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 139 Average Difference: 0.018 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 110 Average Difference: 0.326 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 135 Average Difference: -0.202 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 130 Average Difference: -0.094 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 114 Average Difference: -0.007 +/- 0.547 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.066 -0.266 RESID 4 (M): CA 55.350 55.350 55.998 -0.648 RESID 4 (M): CB 32.880 32.880 33.515 -0.635 RESID 5 (A): N 125.230 125.230 122.448 2.782 RESID 5 (A): HA 4.350 4.350 4.423 -0.073 RESID 5 (A): CA 52.430 52.430 52.387 0.043 RESID 5 (A): CB 19.370 19.370 19.602 -0.232 RESID 5 (A): H 8.320 8.320 8.011 0.309 RESID 6 (S): HA 4.490 4.490 4.521 -0.031 RESID 6 (S): CA 58.200 58.200 58.120 0.080 RESID 6 (S): CB 63.700 63.700 63.103 0.597 RESID 7 (S): HA 4.530 4.530 5.288 -0.758 RESID 7 (S): CA 58.200 58.200 57.287 0.913 RESID 7 (S): CB 63.700 63.700 64.038 -0.338 RESID 8 (C): HA 4.610 4.610 4.639 -0.029 RESID 8 (C): C 173.500 173.500 173.100 0.400 RESID 8 (C): CA 58.340 58.340 57.379 0.961 RESID 8 (C): CB 28.490 28.490 29.759 -1.269 RESID 9 (A): N 124.700 124.700 131.954 -7.254 RESID 9 (A): HA 4.790 4.790 5.276 -0.486 RESID 9 (A): C 177.400 177.400 176.248 1.152 RESID 9 (A): CA 52.070 52.070 50.311 1.759 RESID 9 (A): CB 20.629 20.629 20.234 0.395 RESID 9 (A): H 7.960 7.960 8.559 -0.599 RESID 10 (V): N 120.124 120.124 124.955 -4.831 RESID 10 (V): HA 4.290 4.290 4.270 0.020 RESID 10 (V): C 173.900 173.900 175.001 -1.101 RESID 10 (V): CA 61.550 61.550 61.507 0.043 RESID 10 (V): CB 34.900 34.900 32.979 1.921 RESID 10 (V): H 8.424 8.424 8.457 -0.033 RESID 11 (Q): N 125.818 125.818 126.135 -0.317 RESID 11 (Q): HA 5.560 5.560 5.314 0.246 RESID 11 (Q): C 175.400 175.400 175.119 0.281 RESID 11 (Q): CA 54.123 54.123 54.454 -0.331 RESID 11 (Q): CB 32.029 32.029 30.732 1.297 RESID 11 (Q): H 8.636 8.636 8.551 0.085 RESID 12 (V): N 119.106 119.106 120.126 -1.020 RESID 12 (V): HA 4.630 4.630 4.386 0.244 RESID 12 (V): C 173.800 173.800 175.027 -1.227 RESID 12 (V): CA 59.800 59.800 59.702 0.098 RESID 12 (V): CB 35.711 35.711 33.463 2.248 RESID 12 (V): H 8.827 8.827 8.804 0.023 RESID 13 (K): N 121.700 121.700 125.551 -3.851 RESID 13 (K): HA 5.200 5.200 5.226 -0.026 RESID 13 (K): C 175.030 175.030 175.863 -0.833 RESID 13 (K): CA 55.430 55.430 55.205 0.225 RESID 13 (K): CB 35.920 35.920 34.245 1.675 RESID 13 (K): H 8.234 8.234 8.566 -0.332 RESID 14 (L): N 119.100 119.100 124.849 -5.749 RESID 14 (L): HA 4.950 4.950 5.330 -0.380 RESID 14 (L): C 175.110 175.110 175.383 -0.273 RESID 14 (L): CA 53.357 53.357 53.413 -0.056 RESID 14 (L): CB 46.921 46.921 45.675 1.246 RESID 14 (L): H 8.840 8.840 8.567 0.273 RESID 15 (E): N 120.978 120.978 123.271 -2.293 RESID 15 (E): HA 4.990 4.990 5.132 -0.142 RESID 15 (E): C 173.800 173.800 175.013 -1.213 RESID 15 (E): CA 55.428 55.428 54.627 0.801 RESID 15 (E): CB 31.826 31.826 32.754 -0.928 RESID 15 (E): H 9.181 9.181 9.331 -0.150 RESID 16 (L): N 124.438 124.438 126.475 -2.037 RESID 16 (L): HA 5.110 5.110 5.291 -0.181 RESID 16 (L): C 174.700 174.700 176.282 -1.582 RESID 16 (L): CA 53.076 53.076 52.769 0.307 RESID 16 (L): CB 44.892 44.892 42.477 2.415 RESID 16 (L): H 8.891 8.891 8.912 -0.021 RESID 17 (G): N 108.067 108.067 108.540 -0.473 RESID 17 (G): C 170.350 170.350 172.342 -1.992 RESID 17 (G): CA 46.984 46.984 45.230 1.754 RESID 17 (G): H 7.227 7.227 8.534 -1.307 RESID 18 (H): N 111.200 111.200 118.652 -7.452 RESID 18 (H): HA 5.620 5.620 5.899 -0.279 RESID 18 (H): C 172.400 172.400 172.757 -0.357 RESID 18 (H): CA 54.940 54.940 55.779 -0.839 RESID 18 (H): CB 34.160 34.160 32.530 1.630 RESID 18 (H): H 8.150 8.150 9.116 -0.966 RESID 19 (R): N 117.800 117.800 121.921 -4.121 RESID 19 (R): HA 5.100 5.100 5.013 0.087 RESID 19 (R): C 175.800 175.800 174.379 1.421 RESID 19 (R): CA 53.500 53.500 53.850 -0.350 RESID 19 (R): CB 34.650 34.650 35.056 -0.406 RESID 19 (R): H 9.010 9.010 8.833 0.177 RESID 20 (A): N 120.390 120.390 120.890 -0.500 RESID 20 (A): HA 5.530 5.530 5.557 -0.027 RESID 20 (A): C 175.800 175.800 175.029 0.771 RESID 20 (A): CA 52.190 52.190 51.331 0.858 RESID 20 (A): CB 23.750 23.750 23.054 0.696 RESID 20 (A): H 8.070 8.070 8.485 -0.415 RESID 21 (Q): N 121.790 121.790 121.544 0.246 RESID 21 (Q): HA 5.230 5.230 5.056 0.174 RESID 21 (Q): CA 54.330 54.330 54.686 -0.356 RESID 21 (Q): CB 32.900 32.900 32.969 -0.069 RESID 21 (Q): H 9.240 9.240 9.208 0.032 RESID 22 (V): HA 3.630 3.630 4.450 -0.820 RESID 22 (V): C 176.500 176.500 175.001 1.499 RESID 22 (V): CA 63.030 63.030 60.123 2.907 RESID 22 (V): CB 31.600 31.600 33.741 -2.141 RESID 23 (R): N 127.840 127.840 127.588 0.252 RESID 23 (R): HA 4.130 4.130 4.577 -0.447 RESID 23 (R): CA 56.600 56.600 55.268 1.332 RESID 23 (R): CB 32.150 32.150 31.010 1.140 RESID 23 (R): H 8.720 8.720 8.019 0.701 RESID 24 (K): HA 4.040 4.040 4.170 -0.130 RESID 24 (K): C 176.960 176.960 176.707 0.253 RESID 24 (K): CA 58.800 58.800 58.114 0.686 RESID 24 (K): CB 32.060 32.060 32.308 -0.248 RESID 25 (K): N 115.870 115.870 119.437 -3.567 RESID 25 (K): HA 4.830 4.830 4.743 0.087 RESID 25 (K): CA 52.960 52.960 53.514 -0.554 RESID 25 (K): CB 35.080 35.080 34.427 0.653 RESID 25 (K): H 7.720 7.720 7.533 0.187 RESID 26 (P): HA 4.830 4.830 4.588 0.242 RESID 26 (P): C 177.400 177.400 176.899 0.501 RESID 26 (P): CA 62.650 62.650 62.763 -0.113 RESID 26 (P): CB 32.390 32.390 32.385 0.005 RESID 27 (T): N 111.270 111.270 114.038 -2.768 RESID 27 (T): HA 4.530 4.530 4.276 0.254 RESID 27 (T): C 177.300 177.300 176.820 0.480 RESID 27 (T): CA 61.300 61.300 60.736 0.564 RESID 27 (T): CB 71.460 71.460 70.087 1.373 RESID 27 (T): H 8.380 8.380 8.224 0.156 RESID 28 (V): N 121.170 121.170 122.760 -1.590 RESID 28 (V): HA 3.883 3.883 3.804 0.079 RESID 28 (V): C 177.030 177.030 176.029 1.001 RESID 28 (V): CA 65.200 65.200 65.117 0.083 RESID 28 (V): CB 31.400 31.400 31.660 -0.260 RESID 28 (V): H 8.910 8.910 8.527 0.383 RESID 29 (E): N 116.800 116.800 118.619 -1.819 RESID 29 (E): HA 3.920 3.920 4.150 -0.230 RESID 29 (E): C 176.200 176.200 175.883 0.317 RESID 29 (E): CA 57.250 57.250 55.306 1.944 RESID 29 (E): CB 28.170 28.170 29.283 -1.113 RESID 29 (E): H 7.990 7.990 7.917 0.073 RESID 30 (G): N 105.500 105.500 107.240 -1.740 RESID 30 (G): C 174.900 174.900 173.729 1.171 RESID 30 (G): CA 44.460 44.460 45.192 -0.732 RESID 30 (G): H 7.950 7.950 7.725 0.225 RESID 31 (F): N 119.300 119.300 118.845 0.455 RESID 31 (F): HA 4.760 4.760 4.981 -0.221 RESID 31 (F): C 176.400 176.400 175.895 0.505 RESID 31 (F): CA 55.900 55.900 54.407 1.493 RESID 31 (F): CB 35.500 35.500 39.150 -3.650 RESID 31 (F): H 7.520 7.520 7.389 0.131 RESID 32 (T): N 112.300 112.300 116.567 -4.267 RESID 32 (T): HA 4.330 4.330 4.459 -0.129 RESID 32 (T): C 175.200 175.200 174.377 0.823 RESID 32 (T): CA 62.780 62.780 62.924 -0.144 RESID 32 (T): CB 70.350 70.350 69.900 0.450 RESID 32 (T): H 7.770 7.770 9.145 -1.375 RESID 33 (H): N 121.900 121.900 121.987 -0.087 RESID 33 (H): HA 5.500 5.500 4.986 0.514 RESID 33 (H): C 173.880 173.880 173.479 0.401 RESID 33 (H): CA 56.780 56.780 56.893 -0.113 RESID 33 (H): CB 35.640 35.640 32.164 3.476 RESID 33 (H): H 9.110 9.110 8.860 0.250 RESID 34 (D): N 120.300 120.300 125.007 -4.707 RESID 34 (D): HA 5.400 5.400 5.533 -0.133 RESID 34 (D): C 175.100 175.100 175.194 -0.094 RESID 34 (D): CA 53.310 53.310 54.282 -0.972 RESID 34 (D): CB 43.100 43.100 43.470 -0.370 RESID 34 (D): H 8.810 8.810 8.903 -0.093 RESID 35 (W): N 119.800 119.800 120.474 -0.674 RESID 35 (W): HA 5.730 5.730 5.409 0.321 RESID 35 (W): C 174.900 174.900 173.352 1.548 RESID 35 (W): CA 54.900 54.900 55.120 -0.220 RESID 35 (W): CB 35.070 35.070 33.091 1.979 RESID 35 (W): H 9.250 9.250 9.005 0.245 RESID 36 (M): N 120.980 120.980 121.762 -0.782 RESID 36 (M): HA 5.750 5.750 5.819 -0.069 RESID 36 (M): C 173.700 173.700 174.310 -0.610 RESID 36 (M): CA 54.830 54.830 54.655 0.175 RESID 36 (M): CB 35.220 35.220 36.380 -1.160 RESID 36 (M): H 9.080 9.080 8.615 0.465 RESID 37 (V): N 126.220 126.220 121.893 4.327 RESID 37 (V): HA 5.310 5.310 5.113 0.197 RESID 37 (V): C 172.300 172.300 174.351 -2.051 RESID 37 (V): CA 58.540 58.540 60.042 -1.502 RESID 37 (V): CB 35.070 35.070 33.380 1.690 RESID 37 (V): H 9.080 9.080 8.811 0.269 RESID 38 (F): N 120.640 120.640 122.471 -1.831 RESID 38 (F): HA 5.970 5.970 5.345 0.625 RESID 38 (F): C 172.960 172.960 175.107 -2.147 RESID 38 (F): CA 56.130 56.130 56.731 -0.601 RESID 38 (F): CB 43.000 43.000 43.477 -0.477 RESID 38 (F): H 8.320 8.320 9.025 -0.705 RESID 39 (V): N 116.500 116.500 120.960 -4.460 RESID 39 (V): HA 5.010 5.010 5.591 -0.581 RESID 39 (V): C 174.700 174.700 174.430 0.270 RESID 39 (V): CA 61.640 61.640 60.035 1.605 RESID 39 (V): CB 35.400 35.400 33.579 1.821 RESID 39 (V): H 8.580 8.580 9.271 -0.691 RESID 40 (R): N 124.100 124.100 124.400 -0.300 RESID 40 (R): HA 5.080 5.080 5.021 0.059 RESID 40 (R): C 173.800 173.800 174.470 -0.670 RESID 40 (R): CA 54.930 54.930 55.558 -0.628 RESID 40 (R): CB 33.580 33.580 32.731 0.849 RESID 40 (R): H 9.880 9.880 8.691 1.189 RESID 41 (G): N 107.640 107.640 106.420 1.220 RESID 41 (G): CA 43.970 43.970 42.546 1.424 RESID 41 (G): H 8.910 8.910 8.633 0.277 RESID 42 (P): HA 4.490 4.490 4.514 -0.024 RESID 42 (P): C 177.300 177.300 176.867 0.433 RESID 42 (P): CA 62.440 62.440 62.093 0.347 RESID 42 (P): CB 32.110 32.110 32.708 -0.598 RESID 43 (E): N 121.050 121.050 121.691 -0.641 RESID 43 (E): HA 3.790 3.790 3.994 -0.204 RESID 43 (E): C 176.110 176.110 176.180 -0.070 RESID 43 (E): CA 57.850 57.850 58.495 -0.645 RESID 43 (E): CB 27.850 27.850 28.579 -0.729 RESID 43 (E): H 9.060 9.060 8.697 0.363 RESID 44 (H): N 114.100 114.100 115.405 -1.305 RESID 44 (H): HA 4.351 4.351 4.309 0.042 RESID 44 (H): C 175.170 175.170 175.035 0.135 RESID 44 (H): CA 57.650 57.650 57.332 0.318 RESID 44 (H): CB 28.370 28.370 29.014 -0.644 RESID 44 (H): H 8.420 8.420 8.638 -0.218 RESID 45 (S): N 115.540 115.540 117.470 -1.930 RESID 45 (S): HA 4.560 4.560 4.675 -0.115 RESID 45 (S): C 173.700 173.700 173.656 0.044 RESID 45 (S): CA 58.710 58.710 57.405 1.305 RESID 45 (S): CB 65.040 65.040 63.683 1.357 RESID 45 (S): H 7.870 7.870 8.089 -0.219 RESID 46 (N): N 123.900 123.900 124.462 -0.562 RESID 46 (N): HA 5.120 5.120 4.995 0.125 RESID 46 (N): C 176.300 176.300 175.753 0.547 RESID 46 (N): CA 52.690 52.690 52.935 -0.245 RESID 46 (N): CB 38.730 38.730 40.894 -2.164 RESID 46 (N): H 9.480 9.480 8.670 0.810 RESID 47 (I): N 115.240 115.240 119.282 -4.042 RESID 47 (I): HA 3.940 3.940 3.079 0.861 RESID 47 (I): C 176.000 176.000 176.434 -0.434 RESID 47 (I): CA 63.200 63.200 63.207 -0.007 RESID 47 (I): CB 36.700 36.700 37.923 -1.223 RESID 47 (I): H 8.170 8.170 8.544 -0.374 RESID 48 (Q): N 123.200 123.200 119.721 3.479 RESID 48 (Q): HA 4.280 4.280 4.057 0.223 RESID 48 (Q): C 175.670 175.670 177.086 -1.416 RESID 48 (Q): CA 57.900 57.900 57.999 -0.099 RESID 48 (Q): CB 26.990 26.990 27.614 -0.625 RESID 48 (Q): H 8.850 8.850 8.475 0.375 RESID 49 (H): N 115.400 115.400 117.606 -2.206 RESID 49 (H): HA 4.570 4.570 4.425 0.145 RESID 49 (H): C 176.380 176.380 176.863 -0.483 RESID 49 (H): CA 58.750 58.750 58.557 0.193 RESID 49 (H): CB 31.620 31.620 30.683 0.937 RESID 49 (H): H 7.400 7.400 7.527 -0.127 RESID 50 (F): N 109.800 109.800 112.828 -3.028 RESID 50 (F): HA 5.230 5.230 4.865 0.365 RESID 50 (F): C 173.800 173.800 174.301 -0.501 RESID 50 (F): CA 56.660 56.660 56.941 -0.282 RESID 50 (F): CB 41.000 41.000 39.633 1.367 RESID 50 (F): H 7.570 7.570 7.561 0.009 RESID 51 (V): N 127.810 127.810 120.425 7.385 RESID 51 (V): HA 4.370 4.370 4.819 -0.449 RESID 51 (V): C 174.500 174.500 174.617 -0.117 RESID 51 (V): CA 63.000 63.000 61.614 1.386 RESID 51 (V): CB 33.280 33.280 34.860 -1.580 RESID 51 (V): H 7.810 7.810 8.042 -0.232 RESID 52 (E): N 130.700 130.700 126.759 3.941 RESID 52 (E): HA 3.980 3.980 4.460 -0.480 RESID 52 (E): C 175.400 175.400 175.279 0.121 RESID 52 (E): CA 58.100 58.100 57.186 0.914 RESID 52 (E): CB 31.580 31.580 32.217 -0.637 RESID 52 (E): H 9.380 9.380 8.997 0.383 RESID 53 (K): N 109.200 109.200 114.985 -5.785 RESID 53 (K): HA 4.800 4.800 4.913 -0.113 RESID 53 (K): C 172.300 172.300 174.309 -2.009 RESID 53 (K): CA 54.840 54.840 54.490 0.350 RESID 53 (K): CB 34.250 34.250 36.100 -1.850 RESID 53 (K): H 7.190 7.190 7.683 -0.493 RESID 54 (V): N 120.380 120.380 117.788 2.592 RESID 54 (V): HA 4.770 4.770 4.610 0.160 RESID 54 (V): C 173.600 173.600 173.970 -0.370 RESID 54 (V): CA 61.040 61.040 61.384 -0.344 RESID 54 (V): CB 34.700 34.700 36.608 -1.908 RESID 54 (V): H 8.450 8.450 8.388 0.062 RESID 55 (V): N 126.920 126.920 122.903 4.017 RESID 55 (V): HA 4.700 4.700 5.125 -0.425 RESID 55 (V): C 173.800 173.800 173.810 -0.010 RESID 55 (V): CA 60.870 60.870 60.812 0.058 RESID 55 (V): CB 34.100 34.100 36.965 -2.865 RESID 55 (V): H 9.260 9.260 9.095 0.165 RESID 56 (F): N 126.130 126.130 123.951 2.179 RESID 56 (F): HA 4.690 4.690 5.009 -0.319 RESID 56 (F): C 174.000 174.000 174.153 -0.153 RESID 56 (F): CA 56.580 56.580 56.725 -0.145 RESID 56 (F): CB 40.890 40.890 42.596 -1.706 RESID 56 (F): H 9.290 9.290 9.273 0.017 RESID 57 (H): N 124.180 124.180 124.298 -0.118 RESID 57 (H): HA 4.800 4.800 4.972 -0.172 RESID 57 (H): C 174.700 174.700 175.013 -0.313 RESID 57 (H): CA 55.320 55.320 54.898 0.422 RESID 57 (H): CB 30.100 30.100 28.746 1.354 RESID 57 (H): H 8.690 8.690 8.581 0.109 RESID 58 (L): N 122.050 122.050 123.282 -1.232 RESID 58 (L): HA 4.240 4.240 4.356 -0.116 RESID 58 (L): C 174.400 174.400 176.952 -2.552 RESID 58 (L): CA 55.410 55.410 54.827 0.583 RESID 58 (L): CB 41.160 41.160 42.336 -1.176 RESID 58 (L): H 9.050 9.050 7.829 1.221 RESID 59 (H): N 118.510 118.510 117.617 0.893 RESID 59 (H): C 175.300 175.300 176.458 -1.158 RESID 59 (H): CA 59.110 59.110 56.254 2.856 RESID 59 (H): CB 30.930 30.930 30.858 0.072 RESID 59 (H): H 5.160 5.160 7.734 -2.574 RESID 60 (E): N 122.190 122.190 125.337 -3.147 RESID 60 (E): HA 3.960 3.960 3.975 -0.015 RESID 60 (E): C 175.130 175.130 176.972 -1.842 RESID 60 (E): CA 59.010 59.010 59.466 -0.456 RESID 60 (E): CB 28.820 28.820 28.572 0.248 RESID 60 (E): H 7.960 7.960 8.366 -0.406 RESID 61 (S): N 116.940 116.940 113.509 3.431 RESID 61 (S): HA 4.200 4.200 4.364 -0.164 RESID 61 (S): CA 60.010 60.010 59.617 0.393 RESID 61 (S): CB 63.140 63.140 63.593 -0.453 RESID 61 (S): H 8.540 8.540 8.181 0.359 RESID 62 (F): N 123.700 123.700 121.934 1.766 RESID 62 (F): HA 4.550 4.550 4.642 -0.092 RESID 62 (F): CA 57.940 57.940 55.371 2.569 RESID 62 (F): CB 38.400 38.400 39.092 -0.692 RESID 62 (F): H 8.640 8.640 8.147 0.493 RESID 63 (P): HA 4.410 4.410 4.480 -0.070 RESID 63 (P): C 176.400 176.400 176.497 -0.097 RESID 63 (P): CA 62.600 62.600 63.115 -0.515 RESID 63 (P): CB 31.860 31.860 32.082 -0.222 RESID 64 (R): N 116.840 116.840 120.805 -3.965 RESID 64 (R): HA 4.100 4.100 4.081 0.019 RESID 64 (R): CA 55.610 55.610 56.136 -0.526 RESID 64 (R): CB 28.830 28.830 28.751 0.079 RESID 64 (R): H 8.890 8.890 8.749 0.141 RESID 65 (P): HA 3.990 3.990 4.391 -0.401 RESID 65 (P): C 175.800 175.800 177.216 -1.416 RESID 65 (P): CA 65.810 65.810 63.883 1.927 RESID 65 (P): CB 31.880 31.880 31.968 -0.088 RESID 66 (K): N 119.035 119.035 120.321 -1.286 RESID 66 (K): HA 4.610 4.610 5.047 -0.437 RESID 66 (K): C 175.400 175.400 175.904 -0.504 RESID 66 (K): CA 55.453 55.453 55.550 -0.097 RESID 66 (K): CB 31.730 31.730 32.047 -0.317 RESID 66 (K): H 7.630 7.630 7.849 -0.219 RESID 67 (R): N 127.394 127.394 127.358 0.036 RESID 67 (R): HA 4.740 4.740 4.644 0.096 RESID 67 (R): C 174.500 174.500 174.690 -0.190 RESID 67 (R): CA 52.800 52.800 52.481 0.319 RESID 67 (R): CB 29.714 29.714 31.755 -2.041 RESID 67 (R): H 8.855 8.855 8.751 0.104 RESID 68 (V): N 124.388 124.388 119.271 5.117 RESID 68 (V): HA 4.580 4.580 5.092 -0.512 RESID 68 (V): C 176.850 176.850 175.292 1.558 RESID 68 (V): CA 62.073 62.073 59.775 2.298 RESID 68 (V): CB 33.604 33.604 33.968 -0.364 RESID 68 (V): H 8.681 8.681 8.378 0.303 RESID 69 (C): N 127.080 127.080 125.607 1.473 RESID 69 (C): HA 5.070 5.070 4.771 0.299 RESID 69 (C): CA 58.346 58.346 57.693 0.653 RESID 69 (C): CB 30.770 30.770 30.045 0.725 RESID 69 (C): H 9.455 9.455 9.020 0.435 RESID 70 (K): N 125.480 125.480 122.813 2.667 RESID 70 (K): HA 4.490 4.490 4.502 -0.012 RESID 70 (K): C 174.300 174.300 175.705 -1.405 RESID 70 (K): CA 57.760 57.760 56.715 1.045 RESID 70 (K): CB 33.170 33.170 33.407 -0.237 RESID 70 (K): H 9.050 9.050 8.704 0.346 RESID 71 (D): N 116.940 116.940 119.289 -2.349 RESID 71 (D): HA 5.100 5.100 4.787 0.313 RESID 71 (D): CA 51.080 51.080 51.728 -0.648 RESID 71 (D): CB 43.380 43.380 41.057 2.323 RESID 71 (D): H 7.620 7.620 7.518 0.102 RESID 72 (P): HA 3.260 3.260 4.112 -0.852 RESID 72 (P): CA 60.650 60.650 62.943 -2.293 RESID 72 (P): CB 30.040 30.040 31.221 -1.181 RESID 73 (P): HA 4.100 4.100 4.137 -0.037 RESID 73 (P): C 174.700 174.700 175.860 -1.160 RESID 73 (P): CA 61.690 61.690 64.331 -2.641 RESID 73 (P): CB 34.040 34.040 31.298 2.742 RESID 74 (Y): N 125.400 125.400 124.728 0.672 RESID 74 (Y): HA 4.850 4.850 4.468 0.382 RESID 74 (Y): C 172.900 172.900 175.337 -2.437 RESID 74 (Y): CA 55.670 55.670 57.950 -2.280 RESID 74 (Y): CB 35.400 35.400 39.098 -3.698 RESID 74 (Y): H 8.960 8.960 8.331 0.629 RESID 75 (K): N 121.400 121.400 119.975 1.425 RESID 75 (K): HA 5.590 5.590 5.057 0.533 RESID 75 (K): C 173.800 173.800 174.497 -0.697 RESID 75 (K): CA 54.650 54.650 54.676 -0.026 RESID 75 (K): CB 35.890 35.890 36.648 -0.758 RESID 75 (K): H 7.670 7.670 7.909 -0.239 RESID 76 (V): N 119.800 119.800 121.647 -1.847 RESID 76 (V): HA 3.890 3.890 4.134 -0.244 RESID 76 (V): C 173.900 173.900 174.555 -0.655 RESID 76 (V): CA 61.730 61.730 60.337 1.393 RESID 76 (V): CB 35.540 35.540 34.714 0.826 RESID 76 (V): H 8.180 8.180 7.788 0.392 RESID 77 (E): N 126.190 126.190 128.163 -1.973 RESID 77 (E): HA 4.950 4.950 4.866 0.084 RESID 77 (E): C 174.700 174.700 175.233 -0.533 RESID 77 (E): CA 54.940 54.940 55.378 -0.438 RESID 77 (E): CB 31.550 31.550 31.023 0.527 RESID 77 (E): H 8.270 8.270 8.667 -0.397 RESID 78 (E): N 126.180 126.180 123.212 2.968 RESID 78 (E): HA 4.450 4.450 4.554 -0.104 RESID 78 (E): C 175.400 175.400 174.054 1.346 RESID 78 (E): CA 54.042 54.042 53.966 0.076 RESID 78 (E): CB 37.100 37.100 34.135 2.965 RESID 78 (E): H 7.870 7.870 8.386 -0.516 RESID 79 (S): N 112.109 112.109 114.812 -2.703 RESID 79 (S): HA 5.560 5.560 5.450 0.110 RESID 79 (S): C 172.490 172.490 173.658 -1.168 RESID 79 (S): CA 57.754 57.754 56.960 0.794 RESID 79 (S): CB 65.861 65.861 65.930 -0.069 RESID 79 (S): H 7.714 7.714 8.363 -0.649 RESID 80 (G): N 106.048 106.048 109.016 -2.968 RESID 80 (G): C 172.630 172.630 171.917 0.713 RESID 80 (G): CA 46.570 46.570 45.203 1.367 RESID 80 (G): H 8.828 8.828 9.146 -0.318 RESID 81 (Y): N 115.280 115.280 114.386 0.894 RESID 81 (Y): HA 5.680 5.680 5.323 0.357 RESID 81 (Y): C 174.100 174.100 174.101 -0.001 RESID 81 (Y): CA 55.500 55.500 56.803 -1.302 RESID 81 (Y): CB 41.340 41.340 39.193 2.147 RESID 81 (Y): H 8.770 8.770 8.023 0.747 RESID 82 (A): N 122.350 122.350 122.654 -0.304 RESID 82 (A): HA 4.400 4.400 4.572 -0.172 RESID 82 (A): CA 52.040 52.040 51.745 0.295 RESID 82 (A): CB 22.400 22.400 21.110 1.290 RESID 82 (A): H 7.160 7.160 7.395 -0.235 RESID 83 (G): N 107.100 107.100 106.523 0.577 RESID 83 (G): C 172.500 172.500 173.581 -1.081 RESID 83 (G): CA 44.610 44.610 43.994 0.616 RESID 83 (G): H 8.220 8.220 8.244 -0.024 RESID 84 (F): N 111.660 111.660 115.537 -3.877 RESID 84 (F): HA 4.690 4.690 4.590 0.100 RESID 84 (F): C 172.460 172.460 173.504 -1.044 RESID 84 (F): CA 56.500 56.500 56.719 -0.219 RESID 84 (F): CB 38.580 38.580 39.654 -1.075 RESID 84 (F): H 7.700 7.700 8.361 -0.661 RESID 85 (I): N 117.810 117.810 121.611 -3.801 RESID 85 (I): HA 4.310 4.310 4.086 0.224 RESID 85 (I): CA 59.340 59.340 61.243 -1.903 RESID 85 (I): CB 35.260 35.260 37.244 -1.984 RESID 85 (I): H 8.340 8.340 8.654 -0.314 RESID 86 (L): N 108.130 108.130 129.461 -21.331 RESID 86 (L): HA 4.980 4.980 5.067 -0.087 RESID 86 (L): CA 53.200 53.200 51.212 1.988 RESID 86 (L): CB 45.300 45.300 45.575 -0.275 RESID 86 (L): H 9.900 9.900 8.841 1.059 RESID 87 (P): HA 5.100 5.100 4.649 0.451 RESID 87 (P): C 175.340 175.340 176.003 -0.663 RESID 87 (P): CA 63.110 63.110 62.746 0.364 RESID 87 (P): CB 31.560 31.560 30.524 1.036 RESID 88 (I): N 126.000 126.000 126.118 -0.118 RESID 88 (I): HA 4.790 4.790 4.208 0.582 RESID 88 (I): C 176.100 176.100 175.150 0.950 RESID 88 (I): CA 60.560 60.560 60.560 0.000 RESID 88 (I): CB 42.000 42.000 40.114 1.886 RESID 88 (I): H 9.380 9.380 8.991 0.389 RESID 89 (E): N 123.900 123.900 124.108 -0.208 RESID 89 (E): HA 5.200 5.200 5.342 -0.142 RESID 89 (E): C 173.800 173.800 175.532 -1.732 RESID 89 (E): CA 53.970 53.970 54.419 -0.449 RESID 89 (E): CB 34.380 34.380 33.710 0.670 RESID 89 (E): H 9.320 9.320 8.938 0.382 RESID 90 (V): N 123.980 123.980 123.031 0.949 RESID 90 (V): HA 4.160 4.160 4.181 -0.021 RESID 90 (V): C 174.800 174.800 174.453 0.347 RESID 90 (V): CA 61.990 61.990 61.114 0.876 RESID 90 (V): CB 32.490 32.490 33.406 -0.916 RESID 90 (V): H 8.630 8.630 8.697 -0.067 RESID 91 (Y): N 124.230 124.230 126.132 -1.902 RESID 91 (Y): HA 4.660 4.660 4.608 0.052 RESID 91 (Y): C 176.800 176.800 175.587 1.213 RESID 91 (Y): CA 56.700 56.700 57.067 -0.367 RESID 91 (Y): CB 40.240 40.240 39.093 1.147 RESID 91 (Y): H 8.640 8.640 9.151 -0.511 RESID 92 (F): N 121.200 121.200 122.255 -1.055 RESID 92 (F): HA 5.660 5.660 5.217 0.443 RESID 92 (F): CA 56.510 56.510 55.120 1.390 RESID 92 (F): CB 42.700 42.700 41.849 0.851 RESID 92 (F): H 8.750 8.750 9.165 -0.415 RESID 93 (K): N 123.450 123.450 121.938 1.512 RESID 93 (K): HA 4.600 4.600 4.589 0.011 RESID 93 (K): C 174.200 174.200 175.091 -0.891 RESID 93 (K): CA 55.180 55.180 56.016 -0.835 RESID 93 (K): CB 31.680 31.680 32.391 -0.710 RESID 93 (K): H 8.560 8.560 8.937 -0.377 RESID 94 (N): N 118.800 118.800 121.664 -2.864 RESID 94 (N): HA 4.440 4.440 4.738 -0.298 RESID 94 (N): CA 51.210 51.210 52.643 -1.433 RESID 94 (N): CB 39.800 39.800 41.130 -1.330 RESID 94 (N): H 7.820 7.820 8.253 -0.433 RESID 95 (K): HA 4.330 4.330 4.475 -0.145 RESID 95 (K): C 175.800 175.800 175.672 0.128 RESID 95 (K): CA 56.210 56.210 56.627 -0.416 RESID 95 (K): CB 33.010 33.010 33.311 -0.301 RESID 96 (E): N 118.330 118.330 119.585 -1.255 RESID 96 (E): HA 4.510 4.510 4.328 0.182 RESID 96 (E): C 173.200 173.200 175.830 -2.630 RESID 96 (E): CA 54.100 54.100 55.281 -1.181 RESID 96 (E): CB 31.470 31.470 29.379 2.091 RESID 96 (E): H 7.120 7.120 7.841 -0.721 RESID 97 (E): N 115.630 115.630 120.251 -4.621 RESID 97 (E): HA 4.430 4.430 4.181 0.249 RESID 97 (E): CA 54.860 54.860 56.285 -1.425 RESID 97 (E): CB 29.270 29.270 29.020 0.250 RESID 97 (E): H 8.060 8.060 8.373 -0.313 RESID 98 (P): HA 5.000 5.000 4.258 0.742 RESID 98 (P): C 175.900 175.900 176.114 -0.214 RESID 98 (P): CA 62.160 62.160 63.975 -1.815 RESID 98 (P): CB 34.000 34.000 31.987 2.013 RESID 99 (R): N 122.800 122.800 120.440 2.360 RESID 99 (R): HA 4.630 4.630 4.443 0.187 RESID 99 (R): C 175.800 175.800 175.433 0.367 RESID 99 (R): CA 56.490 56.490 56.319 0.171 RESID 99 (R): CB 30.410 30.410 30.678 -0.268 RESID 99 (R): H 8.602 8.602 8.677 -0.075 RESID 100 (K): N 113.220 113.220 117.641 -4.421 RESID 100 (K): HA 4.940 4.940 4.721 0.219 RESID 100 (K): C 174.100 174.100 174.499 -0.399 RESID 100 (K): CA 53.910 53.910 54.091 -0.181 RESID 100 (K): CB 34.720 34.720 35.861 -1.141 RESID 100 (K): H 7.650 7.650 7.355 0.295 RESID 101 (V): N 116.230 116.230 121.715 -5.485 RESID 101 (V): HA 4.270 4.270 4.153 0.117 RESID 101 (V): C 171.600 171.600 173.497 -1.897 RESID 101 (V): CA 60.260 60.260 59.360 0.900 RESID 101 (V): CB 35.180 35.180 35.129 0.051 RESID 101 (V): H 8.120 8.120 8.428 -0.308 RESID 102 (R): N 124.980 124.980 128.522 -3.542 RESID 102 (R): HA 5.160 5.160 4.887 0.273 RESID 102 (R): C 174.340 174.340 175.096 -0.756 RESID 102 (R): CA 53.750 53.750 54.754 -1.004 RESID 102 (R): CB 33.350 33.350 31.204 2.146 RESID 102 (R): H 7.930 7.930 8.295 -0.365 RESID 103 (F): N 124.590 124.590 127.377 -2.787 RESID 103 (F): HA 4.792 4.792 4.761 0.031 RESID 103 (F): C 174.280 174.280 174.951 -0.671 RESID 103 (F): CA 55.980 55.980 54.716 1.264 RESID 103 (F): CB 42.250 42.250 40.285 1.965 RESID 103 (F): H 9.390 9.390 9.110 0.280 RESID 104 (D): N 124.700 124.700 126.823 -2.123 RESID 104 (D): HA 4.799 4.799 4.817 -0.018 RESID 104 (D): C 174.500 174.500 174.970 -0.470 RESID 104 (D): CA 54.390 54.390 54.504 -0.114 RESID 104 (D): CB 40.230 40.230 40.028 0.202 RESID 104 (D): H 9.010 9.010 8.954 0.056 RESID 105 (Y): N 129.840 129.840 124.995 4.845 RESID 105 (Y): HA 4.100 4.100 4.511 -0.411 RESID 105 (Y): C 173.100 173.100 173.819 -0.719 RESID 105 (Y): CA 58.680 58.680 57.682 0.998 RESID 105 (Y): CB 41.850 41.850 40.882 0.968 RESID 105 (Y): H 8.140 8.140 8.309 -0.169 RESID 106 (D): N 126.800 126.800 127.472 -0.672 RESID 106 (D): HA 4.220 4.220 4.368 -0.148 RESID 106 (D): C 172.900 172.900 174.275 -1.375 RESID 106 (D): CA 53.510 53.510 53.843 -0.333 RESID 106 (D): CB 39.500 39.500 41.702 -2.202 RESID 106 (D): H 7.730 7.730 8.271 -0.541 RESID 107 (L): N 132.150 132.150 127.715 4.435 RESID 107 (L): HA 2.840 2.840 3.428 -0.588 RESID 107 (L): C 172.100 172.100 174.672 -2.572 RESID 107 (L): CA 53.700 53.700 53.779 -0.079 RESID 107 (L): CB 39.240 39.240 41.121 -1.881 RESID 107 (L): H 7.770 7.770 7.820 -0.050 RESID 108 (F): N 118.960 118.960 121.589 -2.629 RESID 108 (F): HA 4.690 4.690 4.920 -0.230 RESID 108 (F): C 174.300 174.300 173.669 0.631 RESID 108 (F): CA 54.690 54.690 55.285 -0.595 RESID 108 (F): CB 40.290 40.290 40.973 -0.683 RESID 108 (F): H 6.060 6.060 7.121 -1.061 RESID 109 (L): N 118.900 118.900 123.111 -4.211 RESID 109 (L): HA 4.400 4.400 4.741 -0.341 RESID 109 (L): CA 52.160 52.160 53.115 -0.955 RESID 109 (L): CB 43.080 43.080 44.704 -1.624 RESID 109 (L): H 8.388 8.388 8.359 0.029 RESID 111 (L): HA 4.440 4.440 4.285 0.155 RESID 111 (L): C 177.300 177.300 176.812 0.488 RESID 111 (L): CA 54.220 54.220 55.069 -0.849 RESID 111 (L): CB 43.870 43.870 42.578 1.292 RESID 112 (E): N 120.660 120.660 123.645 -2.985 RESID 112 (E): HA 4.170 4.170 4.067 0.103 RESID 112 (E): CA 58.460 58.460 58.547 -0.087 RESID 112 (E): CB 29.690 29.690 29.977 -0.287 RESID 112 (E): H 8.780 8.780 8.818 -0.038 RESID 113 (G): C 173.900 173.900 173.587 0.313 RESID 113 (G): CA 44.950 44.950 45.027 -0.077 RESID 114 (H): N 120.890 120.890 121.297 -0.407 RESID 114 (H): HA 4.906 4.906 5.194 -0.288 RESID 114 (H): CA 54.770 54.770 54.454 0.316 RESID 114 (H): CB 30.590 30.590 31.979 -1.389 RESID 114 (H): H 7.934 7.934 7.930 0.004 RESID 115 (P): HA 4.800 4.800 5.414 -0.614 RESID 115 (P): CA 62.090 62.090 60.735 1.355 RESID 115 (P): CB 30.680 30.680 31.912 -1.232 RESID 116 (P): C 176.600 176.600 175.597 1.003 RESID 116 (P): CB 32.300 32.300 31.995 0.305 RESID 117 (V): N 127.480 127.480 125.937 1.543 RESID 117 (V): HA 3.790 3.790 4.282 -0.492 RESID 117 (V): CA 62.700 62.700 61.629 1.071 RESID 117 (V): CB 33.200 33.200 33.425 -0.224 RESID 117 (V): H 8.890 8.890 7.906 0.984 RESID 118 (N): HA 4.990 4.990 4.994 -0.004 RESID 118 (N): C 172.700 172.700 173.555 -0.855 RESID 118 (N): CA 53.360 53.360 53.448 -0.088 RESID 118 (N): CB 39.200 39.200 39.975 -0.775 RESID 119 (H): N 124.930 124.930 126.063 -1.133 RESID 119 (H): HA 4.820 4.820 5.054 -0.234 RESID 119 (H): C 173.500 173.500 172.799 0.701 RESID 119 (H): CA 56.970 56.970 54.931 2.038 RESID 119 (H): CB 34.670 34.670 34.094 0.576 RESID 119 (H): H 8.790 8.790 9.057 -0.267 RESID 120 (L): N 128.280 128.280 124.812 3.468 RESID 120 (L): HA 4.950 4.950 5.174 -0.224 RESID 120 (L): C 174.030 174.030 175.147 -1.117 RESID 120 (L): CA 54.440 54.440 53.443 0.997 RESID 120 (L): CB 46.600 46.600 45.741 0.859 RESID 120 (L): H 7.460 7.460 8.450 -0.990 RESID 121 (R): N 128.060 128.060 122.253 5.807 RESID 121 (R): HA 4.640 4.640 4.708 -0.068 RESID 121 (R): C 173.400 173.400 174.296 -0.896 RESID 121 (R): CA 54.360 54.360 54.131 0.229 RESID 121 (R): CB 34.260 34.260 32.359 1.901 RESID 121 (R): H 9.860 9.860 9.112 0.748 RESID 122 (C): N 125.290 125.290 123.658 1.632 RESID 122 (C): HA 5.020 5.020 4.912 0.108 RESID 122 (C): C 174.600 174.600 175.107 -0.507 RESID 122 (C): CA 58.290 58.290 57.070 1.220 RESID 122 (C): CB 28.030 28.030 27.837 0.193 RESID 122 (C): H 8.835 8.835 8.870 -0.035 RESID 123 (E): N 125.920 125.920 124.856 1.064 RESID 123 (E): HA 4.680 4.680 4.536 0.144 RESID 123 (E): C 174.500 174.500 174.663 -0.163 RESID 123 (E): CA 54.420 54.420 54.998 -0.578 RESID 123 (E): CB 32.583 32.583 31.703 0.880 RESID 123 (E): H 8.970 8.970 9.109 -0.139 RESID 124 (K): N 121.837 121.837 122.312 -0.475 RESID 124 (K): HA 4.960 4.960 4.877 0.083 RESID 124 (K): C 175.700 175.700 175.650 0.050 RESID 124 (K): CA 55.357 55.357 55.083 0.274 RESID 124 (K): CB 34.189 34.189 34.638 -0.449 RESID 124 (K): H 8.652 8.652 8.370 0.282 RESID 125 (L): N 127.000 127.000 129.797 -2.797 RESID 125 (L): HA 4.650 4.650 4.591 0.059 RESID 125 (L): C 175.110 175.110 175.515 -0.405 RESID 125 (L): CA 53.854 53.854 53.766 0.088 RESID 125 (L): CB 44.267 44.267 43.028 1.239 RESID 125 (L): H 9.175 9.175 9.125 0.050 RESID 126 (T): N 117.779 117.779 120.099 -2.320 RESID 126 (T): HA 4.650 4.650 4.645 0.005 RESID 126 (T): C 173.200 173.200 173.730 -0.530 RESID 126 (T): CA 62.036 62.036 61.714 0.322 RESID 126 (T): CB 70.284 70.284 69.103 1.181 RESID 126 (T): H 8.331 8.331 8.391 -0.060 RESID 127 (F): N 126.576 126.576 126.583 -0.007 RESID 127 (F): HA 4.590 4.590 4.633 -0.043 RESID 127 (F): C 174.860 174.860 174.589 0.271 RESID 127 (F): CA 56.864 56.864 56.715 0.149 RESID 127 (F): CB 39.000 39.000 40.071 -1.071 RESID 127 (F): H 9.051 9.051 9.054 -0.003 RESID 128 (N): N 123.040 123.040 123.967 -0.927 RESID 128 (N): HA 4.620 4.620 4.722 -0.102 RESID 128 (N): CA 54.480 54.480 53.695 0.785 RESID 128 (N): CB 39.460 39.460 38.990 0.470 RESID 128 (N): H 8.880 8.880 8.857 0.023 RESID 129 (N): HA 4.760 4.760 4.534 0.226 RESID 129 (N): CA 52.900 52.900 53.574 -0.674 RESID 129 (N): CB 38.730 38.730 37.421 1.309 RESID 130 (P): HA 4.790 4.790 4.731 0.059 RESID 130 (P): C 177.470 177.470 176.520 0.950 RESID 130 (P): CA 62.574 62.574 62.424 0.150 RESID 130 (P): CB 32.310 32.310 32.805 -0.495 RESID 131 (T): N 113.400 113.400 113.628 -0.228 RESID 131 (T): HA 4.300 4.300 4.186 0.114 RESID 131 (T): C 175.200 175.200 176.126 -0.926 RESID 131 (T): CA 62.200 62.200 61.337 0.863 RESID 131 (T): CB 70.600 70.600 70.453 0.147 RESID 131 (T): H 8.950 8.950 8.095 0.855 RESID 132 (E): N 122.199 122.199 124.904 -2.705 RESID 132 (E): HA 4.010 4.010 4.008 0.002 RESID 132 (E): C 178.700 178.700 178.314 0.386 RESID 132 (E): CA 60.294 60.294 59.801 0.493 RESID 132 (E): CB 29.161 29.161 29.673 -0.512 RESID 132 (E): H 8.932 8.932 8.995 -0.063 RESID 133 (D): N 116.324 116.324 119.613 -3.289 RESID 133 (D): HA 4.330 4.330 4.355 -0.025 RESID 133 (D): C 177.800 177.800 178.670 -0.870 RESID 133 (D): CA 57.546 57.546 57.694 -0.148 RESID 133 (D): CB 41.823 41.823 40.571 1.252 RESID 133 (D): H 8.490 8.490 7.887 0.603 RESID 134 (F): N 119.914 119.914 121.122 -1.208 RESID 134 (F): HA 4.610 4.610 4.267 0.343 RESID 134 (F): C 177.300 177.300 177.240 0.060 RESID 134 (F): CA 59.538 59.538 59.493 0.045 RESID 134 (F): CB 39.200 39.200 38.873 0.327 RESID 134 (F): H 7.787 7.787 7.445 0.342 RESID 135 (R): N 119.794 119.794 119.809 -0.015 RESID 135 (R): HA 3.350 3.350 3.611 -0.261 RESID 135 (R): C 177.370 177.370 178.234 -0.864 RESID 135 (R): CA 60.376 60.376 59.919 0.457 RESID 135 (R): CB 30.396 30.396 30.023 0.373 RESID 135 (R): H 9.087 9.087 8.266 0.821 RESID 136 (R): N 114.554 114.554 118.828 -4.274 RESID 136 (R): HA 3.820 3.820 3.896 -0.076 RESID 136 (R): C 178.950 178.950 178.771 0.179 RESID 136 (R): CA 59.800 59.800 59.747 0.053 RESID 136 (R): CB 30.217 30.217 30.096 0.121 RESID 136 (R): H 7.747 7.747 8.481 -0.734 RESID 137 (K): N 118.298 118.298 118.854 -0.556 RESID 137 (K): HA 3.900 3.900 3.977 -0.077 RESID 137 (K): C 177.980 177.980 179.017 -1.037 RESID 137 (K): CA 60.395 60.395 59.571 0.824 RESID 137 (K): CB 32.447 32.447 32.437 0.010 RESID 137 (K): H 7.154 7.154 7.463 -0.309 RESID 138 (L): N 117.159 117.159 118.857 -1.698 RESID 138 (L): HA 3.420 3.420 3.733 -0.313 RESID 138 (L): C 179.100 179.100 178.515 0.585 RESID 138 (L): CA 57.231 57.231 57.178 0.053 RESID 138 (L): CB 42.328 42.328 41.458 0.870 RESID 138 (L): H 7.709 7.709 7.740 -0.031 RESID 139 (L): N 115.158 115.158 116.644 -1.486 RESID 139 (L): HA 4.150 4.150 4.109 0.041 RESID 139 (L): C 177.600 177.600 178.659 -1.059 RESID 139 (L): CA 55.529 55.529 56.498 -0.970 RESID 139 (L): CB 41.744 41.744 41.893 -0.149 RESID 139 (L): H 7.507 7.507 8.132 -0.625 RESID 140 (K): N 120.256 120.256 118.463 1.793 RESID 140 (K): HA 4.110 4.110 4.045 0.065 RESID 140 (K): C 175.800 175.800 177.174 -1.374 RESID 140 (K): CA 57.052 57.052 57.349 -0.297 RESID 140 (K): CB 32.646 32.646 32.462 0.184 RESID 140 (K): H 7.304 7.304 7.557 -0.253 N HA C CA CB H RESID 5 (A): 2.782 -0.073 ----- 0.043 -0.232 0.309 RESID 6 (S): ----- -0.031 ----- 0.080 0.597 ----- RESID 7 (S): ----- -0.758 ----- 0.913 -0.338 ----- RESID 8 (C): ----- -0.029 0.400 0.961 -1.269 ----- RESID 9 (A): -7.254 -0.486 1.152 1.759 0.395 -0.599 RESID 10 (V): -4.831 0.020 -1.101 0.043 1.921 -0.033 RESID 11 (Q): -0.317 0.246 0.281 -0.331 1.297 0.085 RESID 12 (V): -1.020 0.244 -1.227 0.098 2.248 0.023 RESID 13 (K): -3.851 -0.026 -0.833 0.225 1.675 -0.332 RESID 14 (L): -5.749 -0.380 -0.273 -0.056 1.246 0.273 RESID 15 (E): -2.293 -0.142 -1.213 0.801 -0.928 -0.150 RESID 16 (L): -2.037 -0.181 -1.582 0.307 2.415 -0.021 RESID 17 (G): -0.473 ----- -1.992 1.754 ----- -1.307 RESID 18 (H): -7.452 -0.279 -0.357 -0.839 1.630 -0.966 RESID 19 (R): -4.121 0.087 1.421 -0.350 -0.406 0.177 RESID 20 (A): -0.500 -0.027 0.771 0.858 0.696 -0.415 RESID 21 (Q): 0.246 0.174 ----- -0.356 -0.069 0.032 RESID 22 (V): ----- -0.820 1.499 2.907 -2.141 ----- RESID 23 (R): 0.252 -0.447 ----- 1.332 1.140 0.701 RESID 24 (K): ----- -0.130 0.253 0.686 -0.248 ----- RESID 25 (K): -3.567 0.087 ----- -0.554 0.653 0.187 RESID 26 (P): ----- 0.242 0.501 -0.113 0.005 ----- RESID 27 (T): -2.768 0.254 0.480 0.564 1.373 0.156 RESID 28 (V): -1.590 0.079 1.001 0.083 -0.260 0.383 RESID 29 (E): -1.819 -0.230 0.317 1.944 -1.113 0.073 RESID 30 (G): -1.740 ----- 1.171 -0.732 ----- 0.225 RESID 31 (F): 0.455 -0.221 0.505 1.493 -3.650 0.131 RESID 32 (T): -4.267 -0.129 0.823 -0.144 0.450 -1.375 RESID 33 (H): -0.087 0.514 0.401 -0.113 3.476 0.250 RESID 34 (D): -4.707 -0.133 -0.094 -0.972 -0.370 -0.093 RESID 35 (W): -0.674 0.321 1.548 -0.220 1.979 0.245 RESID 36 (M): -0.782 -0.069 -0.610 0.175 -1.160 0.465 RESID 37 (V): 4.327 0.197 -2.051 -1.502 1.690 0.269 RESID 38 (F): -1.831 0.625 -2.147 -0.601 -0.477 -0.705 RESID 39 (V): -4.460 -0.581 0.270 1.605 1.821 -0.691 RESID 40 (R): -0.300 0.059 -0.670 -0.628 0.849 1.189 RESID 41 (G): 1.220 ----- ----- 1.424 ----- 0.277 RESID 42 (P): ----- -0.024 0.433 0.347 -0.598 ----- RESID 43 (E): -0.641 -0.204 -0.070 -0.645 -0.729 0.363 RESID 44 (H): -1.305 0.042 0.135 0.318 -0.644 -0.218 RESID 45 (S): -1.930 -0.115 0.044 1.305 1.357 -0.219 RESID 46 (N): -0.562 0.125 0.547 -0.245 -2.164 0.810 RESID 47 (I): -4.042 0.861 -0.434 -0.007 -1.223 -0.374 RESID 48 (Q): 3.479 0.223 -1.416 -0.099 -0.625 0.375 RESID 49 (H): -2.206 0.145 -0.483 0.193 0.937 -0.127 RESID 50 (F): -3.028 0.365 -0.501 -0.282 1.367 0.009 RESID 51 (V): 7.385 -0.449 -0.117 1.386 -1.580 -0.232 RESID 52 (E): 3.941 -0.480 0.121 0.914 -0.637 0.383 RESID 53 (K): -5.785 -0.113 -2.009 0.350 -1.850 -0.493 RESID 54 (V): 2.592 0.160 -0.370 -0.344 -1.908 0.062 RESID 55 (V): 4.017 -0.425 -0.010 0.058 -2.865 0.165 RESID 56 (F): 2.179 -0.319 -0.153 -0.145 -1.706 0.017 RESID 57 (H): -0.118 -0.172 -0.313 0.422 1.354 0.109 RESID 58 (L): -1.232 -0.116 -2.552 0.583 -1.176 1.221 RESID 59 (H): 0.893 ----- -1.158 2.856 0.072 -2.574 RESID 60 (E): -3.147 -0.015 -1.842 -0.456 0.248 -0.406 RESID 61 (S): 3.431 -0.164 ----- 0.393 -0.453 0.359 RESID 62 (F): 1.766 -0.092 ----- 2.569 -0.692 0.493 RESID 63 (P): ----- -0.070 -0.097 -0.515 -0.222 ----- RESID 64 (R): -3.965 0.019 ----- -0.526 0.079 0.141 RESID 65 (P): ----- -0.401 -1.416 1.927 -0.088 ----- RESID 66 (K): -1.286 -0.437 -0.504 -0.097 -0.317 -0.219 RESID 67 (R): 0.036 0.096 -0.190 0.319 -2.041 0.104 RESID 68 (V): 5.117 -0.512 1.558 2.298 -0.364 0.303 RESID 69 (C): 1.473 0.299 ----- 0.653 0.725 0.435 RESID 70 (K): 2.667 -0.012 -1.405 1.045 -0.237 0.346 RESID 71 (D): -2.349 0.313 ----- -0.648 2.323 0.102 RESID 72 (P): ----- -0.852 ----- -2.293 -1.181 ----- RESID 73 (P): ----- -0.037 -1.160 -2.641 2.742 ----- RESID 74 (Y): 0.672 0.382 -2.437 -2.280 -3.698 0.629 RESID 75 (K): 1.425 0.533 -0.697 -0.026 -0.758 -0.239 RESID 76 (V): -1.847 -0.244 -0.655 1.393 0.826 0.392 RESID 77 (E): -1.973 0.084 -0.533 -0.438 0.527 -0.397 RESID 78 (E): 2.968 -0.104 1.346 0.076 2.965 -0.516 RESID 79 (S): -2.703 0.110 -1.168 0.794 -0.069 -0.649 RESID 80 (G): -2.968 ----- 0.713 1.367 ----- -0.318 RESID 81 (Y): 0.894 0.357 -0.001 -1.302 2.147 0.747 RESID 82 (A): -0.304 -0.172 ----- 0.295 1.290 -0.235 RESID 83 (G): 0.577 ----- -1.081 0.616 ----- -0.024 RESID 84 (F): -3.877 0.100 -1.044 -0.219 -1.075 -0.661 RESID 85 (I): -3.801 0.224 ----- -1.903 -1.984 -0.314 RESID 86 (L): -21.331 -0.087 ----- 1.988 -0.275 1.059 RESID 87 (P): ----- 0.451 -0.663 0.364 1.036 ----- RESID 88 (I): -0.118 0.582 0.950 0.000 1.886 0.389 RESID 89 (E): -0.208 -0.142 -1.732 -0.449 0.670 0.382 RESID 90 (V): 0.949 -0.021 0.347 0.876 -0.916 -0.067 RESID 91 (Y): -1.902 0.052 1.213 -0.367 1.147 -0.511 RESID 92 (F): -1.055 0.443 ----- 1.390 0.851 -0.415 RESID 93 (K): 1.512 0.011 -0.891 -0.835 -0.710 -0.377 RESID 94 (N): -2.864 -0.298 ----- -1.433 -1.330 -0.433 RESID 95 (K): ----- -0.145 0.128 -0.416 -0.301 ----- RESID 96 (E): -1.255 0.182 -2.630 -1.181 2.091 -0.721 RESID 97 (E): -4.621 0.249 ----- -1.425 0.250 -0.313 RESID 98 (P): ----- 0.742 -0.214 -1.815 2.013 ----- RESID 99 (R): 2.360 0.187 0.367 0.171 -0.268 -0.075 RESID 100 (K): -4.421 0.219 -0.399 -0.181 -1.141 0.295 RESID 101 (V): -5.485 0.117 -1.897 0.900 0.051 -0.308 RESID 102 (R): -3.542 0.273 -0.756 -1.004 2.146 -0.365 RESID 103 (F): -2.787 0.031 -0.671 1.264 1.965 0.280 RESID 104 (D): -2.123 -0.018 -0.470 -0.114 0.202 0.056 RESID 105 (Y): 4.845 -0.411 -0.719 0.998 0.968 -0.169 RESID 106 (D): -0.672 -0.148 -1.375 -0.333 -2.202 -0.541 RESID 107 (L): 4.435 -0.588 -2.572 -0.079 -1.881 -0.050 RESID 108 (F): -2.629 -0.230 0.631 -0.595 -0.683 -1.061 RESID 109 (L): -4.211 -0.341 ----- -0.955 -1.624 0.029 RESID 111 (L): ----- 0.155 0.488 -0.849 1.292 ----- RESID 112 (E): -2.985 0.103 ----- -0.087 -0.287 -0.038 RESID 113 (G): ----- ----- 0.313 -0.077 ----- ----- RESID 114 (H): -0.407 -0.288 ----- 0.316 -1.389 0.004 RESID 115 (P): ----- -0.614 ----- 1.355 -1.232 ----- RESID 116 (P): ----- ----- 1.003 ----- 0.305 ----- RESID 117 (V): 1.543 -0.492 ----- 1.071 -0.224 0.984 RESID 118 (N): ----- -0.004 -0.855 -0.088 -0.775 ----- RESID 119 (H): -1.133 -0.234 0.701 2.038 0.576 -0.267 RESID 120 (L): 3.468 -0.224 -1.117 0.997 0.859 -0.990 RESID 121 (R): 5.807 -0.068 -0.896 0.229 1.901 0.748 RESID 122 (C): 1.632 0.108 -0.507 1.220 0.193 -0.035 RESID 123 (E): 1.064 0.144 -0.163 -0.578 0.880 -0.139 RESID 124 (K): -0.475 0.083 0.050 0.274 -0.449 0.282 RESID 125 (L): -2.797 0.059 -0.405 0.088 1.239 0.050 RESID 126 (T): -2.320 0.005 -0.530 0.322 1.181 -0.060 RESID 127 (F): -0.007 -0.043 0.271 0.149 -1.071 -0.003 RESID 128 (N): -0.927 -0.102 ----- 0.785 0.470 0.023 RESID 129 (N): ----- 0.226 ----- -0.674 1.309 ----- RESID 130 (P): ----- 0.059 0.950 0.150 -0.495 ----- RESID 131 (T): -0.228 0.114 -0.926 0.863 0.147 0.855 RESID 132 (E): -2.705 0.002 0.386 0.493 -0.512 -0.063 RESID 133 (D): -3.289 -0.025 -0.870 -0.148 1.252 0.603 RESID 134 (F): -1.208 0.343 0.060 0.045 0.327 0.342 RESID 135 (R): -0.015 -0.261 -0.864 0.457 0.373 0.821 RESID 136 (R): -4.274 -0.076 0.179 0.053 0.121 -0.734 RESID 137 (K): -0.556 -0.077 -1.037 0.824 0.010 -0.309 RESID 138 (L): -1.698 -0.313 0.585 0.053 0.870 -0.031 RESID 139 (L): -1.486 0.041 -1.059 -0.970 -0.149 -0.625 RESID 140 (K): 1.793 0.065 -1.374 -0.297 0.184 -0.253 DATA CS_STAT_INFO N RMS: 3.537 ppm Count: 114 Average Difference: 1.045 +/- 3.394 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 139 Average Difference: 0.041 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 110 Average Difference: 0.341 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 135 Average Difference: -0.178 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 130 Average Difference: -0.101 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 114 Average Difference: 0.032 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.475 -0.675 RESID 4 (M): CA 55.350 55.350 54.563 0.786 RESID 4 (M): CB 32.880 32.880 32.327 0.553 RESID 5 (A): N 125.230 125.230 122.192 3.038 RESID 5 (A): HA 4.350 4.350 4.226 0.124 RESID 5 (A): CA 52.430 52.430 53.202 -0.772 RESID 5 (A): CB 19.370 19.370 18.716 0.654 RESID 5 (A): H 8.320 8.320 8.020 0.300 RESID 6 (S): HA 4.490 4.490 4.533 -0.043 RESID 6 (S): CA 58.200 58.200 57.037 1.163 RESID 6 (S): CB 63.700 63.700 62.951 0.749 RESID 7 (S): HA 4.530 4.530 4.689 -0.159 RESID 7 (S): CA 58.200 58.200 57.666 0.534 RESID 7 (S): CB 63.700 63.700 63.650 0.050 RESID 8 (C): HA 4.610 4.610 4.555 0.055 RESID 8 (C): C 173.500 173.500 172.876 0.624 RESID 8 (C): CA 58.340 58.340 57.050 1.290 RESID 8 (C): CB 28.490 28.490 28.139 0.351 RESID 9 (A): N 124.700 124.700 132.146 -7.446 RESID 9 (A): HA 4.790 4.790 5.214 -0.424 RESID 9 (A): C 177.400 177.400 176.342 1.058 RESID 9 (A): CA 52.070 52.070 50.193 1.877 RESID 9 (A): CB 20.629 20.629 20.250 0.379 RESID 9 (A): H 7.960 7.960 8.532 -0.572 RESID 10 (V): N 120.124 120.124 125.343 -5.219 RESID 10 (V): HA 4.290 4.290 4.235 0.055 RESID 10 (V): C 173.900 173.900 175.099 -1.199 RESID 10 (V): CA 61.550 61.550 61.605 -0.055 RESID 10 (V): CB 34.900 34.900 32.298 2.602 RESID 10 (V): H 8.424 8.424 8.684 -0.260 RESID 11 (Q): N 125.818 125.818 127.302 -1.484 RESID 11 (Q): HA 5.560 5.560 5.221 0.339 RESID 11 (Q): C 175.400 175.400 175.279 0.121 RESID 11 (Q): CA 54.123 54.123 54.567 -0.444 RESID 11 (Q): CB 32.029 32.029 30.309 1.720 RESID 11 (Q): H 8.636 8.636 8.632 0.004 RESID 12 (V): N 119.106 119.106 119.466 -0.360 RESID 12 (V): HA 4.630 4.630 4.417 0.213 RESID 12 (V): C 173.800 173.800 174.768 -0.968 RESID 12 (V): CA 59.800 59.800 59.426 0.374 RESID 12 (V): CB 35.711 35.711 33.210 2.501 RESID 12 (V): H 8.827 8.827 8.784 0.043 RESID 13 (K): N 121.700 121.700 127.141 -5.441 RESID 13 (K): HA 5.200 5.200 5.238 -0.038 RESID 13 (K): C 175.030 175.030 175.907 -0.877 RESID 13 (K): CA 55.430 55.430 55.348 0.082 RESID 13 (K): CB 35.920 35.920 33.706 2.214 RESID 13 (K): H 8.234 8.234 8.630 -0.396 RESID 14 (L): N 119.100 119.100 125.070 -5.970 RESID 14 (L): HA 4.950 4.950 5.228 -0.278 RESID 14 (L): C 175.110 175.110 175.436 -0.326 RESID 14 (L): CA 53.357 53.357 53.484 -0.127 RESID 14 (L): CB 46.921 46.921 45.640 1.281 RESID 14 (L): H 8.840 8.840 8.482 0.358 RESID 15 (E): N 120.978 120.978 122.923 -1.945 RESID 15 (E): HA 4.990 4.990 5.150 -0.160 RESID 15 (E): C 173.800 173.800 174.928 -1.128 RESID 15 (E): CA 55.428 55.428 54.666 0.762 RESID 15 (E): CB 31.826 31.826 32.874 -1.048 RESID 15 (E): H 9.181 9.181 9.356 -0.175 RESID 16 (L): N 124.438 124.438 126.302 -1.864 RESID 16 (L): HA 5.110 5.110 5.292 -0.182 RESID 16 (L): C 174.700 174.700 176.243 -1.543 RESID 16 (L): CA 53.076 53.076 52.751 0.325 RESID 16 (L): CB 44.892 44.892 42.844 2.048 RESID 16 (L): H 8.891 8.891 8.896 -0.005 RESID 17 (G): N 108.067 108.067 108.110 -0.043 RESID 17 (G): C 170.350 170.350 172.270 -1.920 RESID 17 (G): CA 46.984 46.984 45.492 1.492 RESID 17 (G): H 7.227 7.227 8.341 -1.114 RESID 18 (H): N 111.200 111.200 118.397 -7.197 RESID 18 (H): HA 5.620 5.620 5.776 -0.156 RESID 18 (H): C 172.400 172.400 172.597 -0.197 RESID 18 (H): CA 54.940 54.940 55.832 -0.892 RESID 18 (H): CB 34.160 34.160 32.711 1.449 RESID 18 (H): H 8.150 8.150 9.112 -0.962 RESID 19 (R): N 117.800 117.800 121.382 -3.582 RESID 19 (R): HA 5.100 5.100 4.840 0.260 RESID 19 (R): C 175.800 175.800 174.124 1.676 RESID 19 (R): CA 53.500 53.500 54.083 -0.583 RESID 19 (R): CB 34.650 34.650 35.260 -0.610 RESID 19 (R): H 9.010 9.010 8.974 0.036 RESID 20 (A): N 120.390 120.390 122.341 -1.951 RESID 20 (A): HA 5.530 5.530 5.586 -0.056 RESID 20 (A): C 175.800 175.800 175.265 0.535 RESID 20 (A): CA 52.190 52.190 50.959 1.231 RESID 20 (A): CB 23.750 23.750 23.052 0.698 RESID 20 (A): H 8.070 8.070 8.274 -0.204 RESID 21 (Q): N 121.790 121.790 120.731 1.059 RESID 21 (Q): HA 5.230 5.230 5.083 0.147 RESID 21 (Q): CA 54.330 54.330 54.473 -0.143 RESID 21 (Q): CB 32.900 32.900 33.061 -0.161 RESID 21 (Q): H 9.240 9.240 9.372 -0.132 RESID 22 (V): HA 3.630 3.630 4.627 -0.997 RESID 22 (V): C 176.500 176.500 175.414 1.086 RESID 22 (V): CA 63.030 63.030 59.935 3.095 RESID 22 (V): CB 31.600 31.600 34.098 -2.498 RESID 23 (R): N 127.840 127.840 127.566 0.274 RESID 23 (R): HA 4.130 4.130 4.542 -0.412 RESID 23 (R): CA 56.600 56.600 55.413 1.187 RESID 23 (R): CB 32.150 32.150 30.573 1.577 RESID 23 (R): H 8.720 8.720 8.413 0.307 RESID 24 (K): HA 4.040 4.040 4.155 -0.115 RESID 24 (K): C 176.960 176.960 176.159 0.801 RESID 24 (K): CA 58.800 58.800 57.681 1.119 RESID 24 (K): CB 32.060 32.060 32.605 -0.545 RESID 25 (K): N 115.870 115.870 119.397 -3.527 RESID 25 (K): HA 4.830 4.830 4.687 0.143 RESID 25 (K): CA 52.960 52.960 53.157 -0.197 RESID 25 (K): CB 35.080 35.080 33.363 1.717 RESID 25 (K): H 7.720 7.720 7.626 0.094 RESID 26 (P): HA 4.830 4.830 4.658 0.172 RESID 26 (P): C 177.400 177.400 176.979 0.421 RESID 26 (P): CA 62.650 62.650 62.844 -0.194 RESID 26 (P): CB 32.390 32.390 32.488 -0.098 RESID 27 (T): N 111.270 111.270 114.723 -3.453 RESID 27 (T): HA 4.530 4.530 4.197 0.333 RESID 27 (T): C 177.300 177.300 176.932 0.368 RESID 27 (T): CA 61.300 61.300 61.406 -0.106 RESID 27 (T): CB 71.460 71.460 70.007 1.453 RESID 27 (T): H 8.380 8.380 8.178 0.202 RESID 28 (V): N 121.170 121.170 122.708 -1.538 RESID 28 (V): HA 3.883 3.883 3.805 0.078 RESID 28 (V): C 177.030 177.030 176.106 0.924 RESID 28 (V): CA 65.200 65.200 65.146 0.054 RESID 28 (V): CB 31.400 31.400 31.635 -0.235 RESID 28 (V): H 8.910 8.910 8.550 0.360 RESID 29 (E): N 116.800 116.800 118.685 -1.885 RESID 29 (E): HA 3.920 3.920 4.110 -0.190 RESID 29 (E): C 176.200 176.200 175.907 0.293 RESID 29 (E): CA 57.250 57.250 55.364 1.886 RESID 29 (E): CB 28.170 28.170 29.231 -1.061 RESID 29 (E): H 7.990 7.990 7.990 -0.000 RESID 30 (G): N 105.500 105.500 107.174 -1.674 RESID 30 (G): C 174.900 174.900 173.718 1.182 RESID 30 (G): CA 44.460 44.460 45.145 -0.685 RESID 30 (G): H 7.950 7.950 7.668 0.282 RESID 31 (F): N 119.300 119.300 118.884 0.416 RESID 31 (F): HA 4.760 4.760 4.940 -0.180 RESID 31 (F): C 176.400 176.400 175.974 0.426 RESID 31 (F): CA 55.900 55.900 54.584 1.315 RESID 31 (F): CB 35.500 35.500 39.329 -3.829 RESID 31 (F): H 7.520 7.520 7.368 0.152 RESID 32 (T): N 112.300 112.300 116.308 -4.008 RESID 32 (T): HA 4.330 4.330 4.458 -0.128 RESID 32 (T): C 175.200 175.200 174.371 0.829 RESID 32 (T): CA 62.780 62.780 62.849 -0.069 RESID 32 (T): CB 70.350 70.350 70.022 0.328 RESID 32 (T): H 7.770 7.770 9.170 -1.400 RESID 33 (H): N 121.900 121.900 122.131 -0.231 RESID 33 (H): HA 5.500 5.500 5.342 0.158 RESID 33 (H): C 173.880 173.880 173.725 0.155 RESID 33 (H): CA 56.780 56.780 56.614 0.166 RESID 33 (H): CB 35.640 35.640 31.854 3.786 RESID 33 (H): H 9.110 9.110 8.832 0.278 RESID 34 (D): N 120.300 120.300 125.035 -4.735 RESID 34 (D): HA 5.400 5.400 5.555 -0.155 RESID 34 (D): C 175.100 175.100 175.086 0.014 RESID 34 (D): CA 53.310 53.310 53.982 -0.672 RESID 34 (D): CB 43.100 43.100 43.593 -0.493 RESID 34 (D): H 8.810 8.810 9.202 -0.392 RESID 35 (W): N 119.800 119.800 120.833 -1.033 RESID 35 (W): HA 5.730 5.730 5.616 0.114 RESID 35 (W): C 174.900 174.900 173.320 1.580 RESID 35 (W): CA 54.900 54.900 55.014 -0.114 RESID 35 (W): CB 35.070 35.070 33.086 1.984 RESID 35 (W): H 9.250 9.250 8.972 0.278 RESID 36 (M): N 120.980 120.980 121.459 -0.479 RESID 36 (M): HA 5.750 5.750 5.960 -0.210 RESID 36 (M): C 173.700 173.700 174.314 -0.614 RESID 36 (M): CA 54.830 54.830 54.209 0.622 RESID 36 (M): CB 35.220 35.220 36.865 -1.645 RESID 36 (M): H 9.080 9.080 9.182 -0.102 RESID 37 (V): N 126.220 126.220 120.982 5.238 RESID 37 (V): HA 5.310 5.310 5.095 0.215 RESID 37 (V): C 172.300 172.300 174.309 -2.009 RESID 37 (V): CA 58.540 58.540 59.827 -1.287 RESID 37 (V): CB 35.070 35.070 33.649 1.421 RESID 37 (V): H 9.080 9.080 8.698 0.382 RESID 38 (F): N 120.640 120.640 122.225 -1.585 RESID 38 (F): HA 5.970 5.970 5.291 0.679 RESID 38 (F): C 172.960 172.960 174.993 -2.033 RESID 38 (F): CA 56.130 56.130 56.874 -0.744 RESID 38 (F): CB 43.000 43.000 43.286 -0.286 RESID 38 (F): H 8.320 8.320 9.011 -0.691 RESID 39 (V): N 116.500 116.500 120.515 -4.015 RESID 39 (V): HA 5.010 5.010 5.729 -0.719 RESID 39 (V): C 174.700 174.700 174.489 0.211 RESID 39 (V): CA 61.640 61.640 60.014 1.626 RESID 39 (V): CB 35.400 35.400 34.266 1.134 RESID 39 (V): H 8.580 8.580 9.169 -0.589 RESID 40 (R): N 124.100 124.100 124.439 -0.339 RESID 40 (R): HA 5.080 5.080 4.902 0.178 RESID 40 (R): C 173.800 173.800 174.461 -0.661 RESID 40 (R): CA 54.930 54.930 55.698 -0.768 RESID 40 (R): CB 33.580 33.580 32.891 0.689 RESID 40 (R): H 9.880 9.880 8.521 1.359 RESID 41 (G): N 107.640 107.640 107.112 0.528 RESID 41 (G): CA 43.970 43.970 42.640 1.330 RESID 41 (G): H 8.910 8.910 8.671 0.239 RESID 42 (P): HA 4.490 4.490 4.401 0.089 RESID 42 (P): C 177.300 177.300 176.752 0.548 RESID 42 (P): CA 62.440 62.440 62.670 -0.230 RESID 42 (P): CB 32.110 32.110 32.334 -0.224 RESID 43 (E): N 121.050 121.050 125.027 -3.977 RESID 43 (E): HA 3.790 3.790 3.954 -0.164 RESID 43 (E): C 176.110 176.110 176.052 0.058 RESID 43 (E): CA 57.850 57.850 58.149 -0.299 RESID 43 (E): CB 27.850 27.850 28.502 -0.652 RESID 43 (E): H 9.060 9.060 8.817 0.243 RESID 44 (H): N 114.100 114.100 116.848 -2.748 RESID 44 (H): HA 4.351 4.351 4.343 0.008 RESID 44 (H): C 175.170 175.170 174.770 0.400 RESID 44 (H): CA 57.650 57.650 57.410 0.240 RESID 44 (H): CB 28.370 28.370 28.947 -0.577 RESID 44 (H): H 8.420 8.420 8.765 -0.345 RESID 45 (S): N 115.540 115.540 117.755 -2.215 RESID 45 (S): HA 4.560 4.560 4.731 -0.171 RESID 45 (S): C 173.700 173.700 174.082 -0.382 RESID 45 (S): CA 58.710 58.710 57.362 1.348 RESID 45 (S): CB 65.040 65.040 63.703 1.337 RESID 45 (S): H 7.870 7.870 8.106 -0.236 RESID 46 (N): N 123.900 123.900 124.610 -0.710 RESID 46 (N): HA 5.120 5.120 5.032 0.088 RESID 46 (N): C 176.300 176.300 175.778 0.522 RESID 46 (N): CA 52.690 52.690 52.708 -0.018 RESID 46 (N): CB 38.730 38.730 40.153 -1.423 RESID 46 (N): H 9.480 9.480 8.517 0.963 RESID 47 (I): N 115.240 115.240 121.231 -5.991 RESID 47 (I): HA 3.940 3.940 3.385 0.555 RESID 47 (I): C 176.000 176.000 176.689 -0.689 RESID 47 (I): CA 63.200 63.200 62.974 0.226 RESID 47 (I): CB 36.700 36.700 38.166 -1.466 RESID 47 (I): H 8.170 8.170 8.435 -0.265 RESID 48 (Q): N 123.200 123.200 119.986 3.214 RESID 48 (Q): HA 4.280 4.280 4.152 0.128 RESID 48 (Q): C 175.670 175.670 176.398 -0.728 RESID 48 (Q): CA 57.900 57.900 57.856 0.044 RESID 48 (Q): CB 26.990 26.990 27.360 -0.370 RESID 48 (Q): H 8.850 8.850 8.589 0.261 RESID 49 (H): N 115.400 115.400 115.892 -0.492 RESID 49 (H): HA 4.570 4.570 4.414 0.156 RESID 49 (H): C 176.380 176.380 177.241 -0.861 RESID 49 (H): CA 58.750 58.750 58.594 0.156 RESID 49 (H): CB 31.620 31.620 30.851 0.769 RESID 49 (H): H 7.400 7.400 7.615 -0.215 RESID 50 (F): N 109.800 109.800 114.101 -4.301 RESID 50 (F): HA 5.230 5.230 4.908 0.322 RESID 50 (F): C 173.800 173.800 174.296 -0.496 RESID 50 (F): CA 56.660 56.660 56.790 -0.130 RESID 50 (F): CB 41.000 41.000 39.544 1.456 RESID 50 (F): H 7.570 7.570 7.652 -0.082 RESID 51 (V): N 127.810 127.810 120.550 7.260 RESID 51 (V): HA 4.370 4.370 4.845 -0.475 RESID 51 (V): C 174.500 174.500 174.541 -0.041 RESID 51 (V): CA 63.000 63.000 61.364 1.636 RESID 51 (V): CB 33.280 33.280 34.717 -1.437 RESID 51 (V): H 7.810 7.810 8.088 -0.278 RESID 52 (E): N 130.700 130.700 127.793 2.907 RESID 52 (E): HA 3.980 3.980 4.431 -0.451 RESID 52 (E): C 175.400 175.400 175.767 -0.367 RESID 52 (E): CA 58.100 58.100 57.449 0.651 RESID 52 (E): CB 31.580 31.580 31.906 -0.326 RESID 52 (E): H 9.380 9.380 8.832 0.548 RESID 53 (K): N 109.200 109.200 114.335 -5.135 RESID 53 (K): HA 4.800 4.800 4.994 -0.194 RESID 53 (K): C 172.300 172.300 174.309 -2.009 RESID 53 (K): CA 54.840 54.840 54.621 0.219 RESID 53 (K): CB 34.250 34.250 35.932 -1.682 RESID 53 (K): H 7.190 7.190 7.408 -0.218 RESID 54 (V): N 120.380 120.380 117.773 2.607 RESID 54 (V): HA 4.770 4.770 4.697 0.073 RESID 54 (V): C 173.600 173.600 173.910 -0.310 RESID 54 (V): CA 61.040 61.040 61.448 -0.408 RESID 54 (V): CB 34.700 34.700 36.705 -2.005 RESID 54 (V): H 8.450 8.450 8.341 0.109 RESID 55 (V): N 126.920 126.920 122.950 3.970 RESID 55 (V): HA 4.700 4.700 5.089 -0.389 RESID 55 (V): C 173.800 173.800 173.863 -0.063 RESID 55 (V): CA 60.870 60.870 60.794 0.076 RESID 55 (V): CB 34.100 34.100 36.961 -2.861 RESID 55 (V): H 9.260 9.260 8.855 0.405 RESID 56 (F): N 126.130 126.130 123.952 2.178 RESID 56 (F): HA 4.690 4.690 5.036 -0.346 RESID 56 (F): C 174.000 174.000 174.373 -0.373 RESID 56 (F): CA 56.580 56.580 56.706 -0.126 RESID 56 (F): CB 40.890 40.890 42.541 -1.651 RESID 56 (F): H 9.290 9.290 9.002 0.288 RESID 57 (H): N 124.180 124.180 124.289 -0.109 RESID 57 (H): HA 4.800 4.800 4.962 -0.162 RESID 57 (H): C 174.700 174.700 175.026 -0.326 RESID 57 (H): CA 55.320 55.320 54.900 0.420 RESID 57 (H): CB 30.100 30.100 28.843 1.257 RESID 57 (H): H 8.690 8.690 8.603 0.087 RESID 58 (L): N 122.050 122.050 122.672 -0.622 RESID 58 (L): HA 4.240 4.240 4.332 -0.092 RESID 58 (L): C 174.400 174.400 176.374 -1.974 RESID 58 (L): CA 55.410 55.410 54.913 0.497 RESID 58 (L): CB 41.160 41.160 42.529 -1.369 RESID 58 (L): H 9.050 9.050 7.776 1.274 RESID 59 (H): N 118.510 118.510 118.016 0.494 RESID 59 (H): C 175.300 175.300 176.691 -1.391 RESID 59 (H): CA 59.110 59.110 56.173 2.937 RESID 59 (H): CB 30.930 30.930 30.830 0.100 RESID 59 (H): H 5.160 5.160 7.831 -2.671 RESID 60 (E): N 122.190 122.190 125.308 -3.118 RESID 60 (E): HA 3.960 3.960 3.946 0.014 RESID 60 (E): C 175.130 175.130 176.875 -1.745 RESID 60 (E): CA 59.010 59.010 59.456 -0.447 RESID 60 (E): CB 28.820 28.820 29.074 -0.254 RESID 60 (E): H 7.960 7.960 8.463 -0.503 RESID 61 (S): N 116.940 116.940 113.386 3.554 RESID 61 (S): HA 4.200 4.200 4.325 -0.125 RESID 61 (S): CA 60.010 60.010 60.063 -0.053 RESID 61 (S): CB 63.140 63.140 63.389 -0.249 RESID 61 (S): H 8.540 8.540 8.214 0.326 RESID 62 (F): N 123.700 123.700 122.729 0.971 RESID 62 (F): HA 4.550 4.550 4.676 -0.126 RESID 62 (F): CA 57.940 57.940 55.946 1.994 RESID 62 (F): CB 38.400 38.400 39.145 -0.745 RESID 62 (F): H 8.640 8.640 8.131 0.509 RESID 63 (P): HA 4.410 4.410 4.488 -0.078 RESID 63 (P): C 176.400 176.400 176.543 -0.143 RESID 63 (P): CA 62.600 62.600 63.054 -0.454 RESID 63 (P): CB 31.860 31.860 32.132 -0.272 RESID 64 (R): N 116.840 116.840 120.369 -3.529 RESID 64 (R): HA 4.100 4.100 4.095 0.005 RESID 64 (R): CA 55.610 55.610 56.144 -0.534 RESID 64 (R): CB 28.830 28.830 28.671 0.160 RESID 64 (R): H 8.890 8.890 8.754 0.136 RESID 65 (P): HA 3.990 3.990 4.410 -0.420 RESID 65 (P): C 175.800 175.800 177.120 -1.320 RESID 65 (P): CA 65.810 65.810 63.902 1.908 RESID 65 (P): CB 31.880 31.880 31.993 -0.113 RESID 66 (K): N 119.035 119.035 120.385 -1.350 RESID 66 (K): HA 4.610 4.610 5.127 -0.517 RESID 66 (K): C 175.400 175.400 175.852 -0.452 RESID 66 (K): CA 55.453 55.453 55.283 0.170 RESID 66 (K): CB 31.730 31.730 32.039 -0.309 RESID 66 (K): H 7.630 7.630 7.837 -0.207 RESID 67 (R): N 127.394 127.394 127.380 0.014 RESID 67 (R): HA 4.740 4.740 4.628 0.112 RESID 67 (R): C 174.500 174.500 175.029 -0.529 RESID 67 (R): CA 52.800 52.800 52.933 -0.133 RESID 67 (R): CB 29.714 29.714 31.250 -1.536 RESID 67 (R): H 8.855 8.855 8.597 0.258 RESID 68 (V): N 124.388 124.388 119.995 4.393 RESID 68 (V): HA 4.580 4.580 5.094 -0.514 RESID 68 (V): C 176.850 176.850 175.554 1.296 RESID 68 (V): CA 62.073 62.073 59.893 2.180 RESID 68 (V): CB 33.604 33.604 33.411 0.193 RESID 68 (V): H 8.681 8.681 8.426 0.255 RESID 69 (C): N 127.080 127.080 126.487 0.593 RESID 69 (C): HA 5.070 5.070 4.764 0.306 RESID 69 (C): CA 58.346 58.346 57.999 0.347 RESID 69 (C): CB 30.770 30.770 30.205 0.565 RESID 69 (C): H 9.455 9.455 9.034 0.421 RESID 70 (K): N 125.480 125.480 123.350 2.130 RESID 70 (K): HA 4.490 4.490 4.516 -0.026 RESID 70 (K): C 174.300 174.300 175.325 -1.025 RESID 70 (K): CA 57.760 57.760 56.248 1.512 RESID 70 (K): CB 33.170 33.170 33.259 -0.089 RESID 70 (K): H 9.050 9.050 8.552 0.498 RESID 71 (D): N 116.940 116.940 118.868 -1.928 RESID 71 (D): HA 5.100 5.100 4.804 0.296 RESID 71 (D): CA 51.080 51.080 51.892 -0.812 RESID 71 (D): CB 43.380 43.380 42.042 1.338 RESID 71 (D): H 7.620 7.620 7.481 0.139 RESID 72 (P): HA 3.260 3.260 4.119 -0.859 RESID 72 (P): CA 60.650 60.650 62.899 -2.249 RESID 72 (P): CB 30.040 30.040 31.203 -1.163 RESID 73 (P): HA 4.100 4.100 4.096 0.004 RESID 73 (P): C 174.700 174.700 175.874 -1.174 RESID 73 (P): CA 61.690 61.690 64.264 -2.574 RESID 73 (P): CB 34.040 34.040 31.268 2.772 RESID 74 (Y): N 125.400 125.400 125.067 0.333 RESID 74 (Y): HA 4.850 4.850 4.499 0.351 RESID 74 (Y): C 172.900 172.900 175.054 -2.154 RESID 74 (Y): CA 55.670 55.670 57.723 -2.053 RESID 74 (Y): CB 35.400 35.400 38.505 -3.105 RESID 74 (Y): H 8.960 8.960 8.279 0.681 RESID 75 (K): N 121.400 121.400 120.300 1.100 RESID 75 (K): HA 5.590 5.590 5.020 0.570 RESID 75 (K): C 173.800 173.800 174.479 -0.679 RESID 75 (K): CA 54.650 54.650 54.763 -0.113 RESID 75 (K): CB 35.890 35.890 36.663 -0.773 RESID 75 (K): H 7.670 7.670 7.895 -0.225 RESID 76 (V): N 119.800 119.800 121.795 -1.995 RESID 76 (V): HA 3.890 3.890 4.147 -0.257 RESID 76 (V): C 173.900 173.900 174.387 -0.487 RESID 76 (V): CA 61.730 61.730 60.365 1.365 RESID 76 (V): CB 35.540 35.540 34.882 0.658 RESID 76 (V): H 8.180 8.180 7.808 0.372 RESID 77 (E): N 126.190 126.190 127.803 -1.613 RESID 77 (E): HA 4.950 4.950 4.963 -0.014 RESID 77 (E): C 174.700 174.700 175.439 -0.739 RESID 77 (E): CA 54.940 54.940 55.072 -0.132 RESID 77 (E): CB 31.550 31.550 30.915 0.635 RESID 77 (E): H 8.270 8.270 8.667 -0.397 RESID 78 (E): N 126.180 126.180 123.828 2.352 RESID 78 (E): HA 4.450 4.450 4.609 -0.159 RESID 78 (E): C 175.400 175.400 173.927 1.473 RESID 78 (E): CA 54.042 54.042 54.190 -0.148 RESID 78 (E): CB 37.100 37.100 34.128 2.972 RESID 78 (E): H 7.870 7.870 8.510 -0.640 RESID 79 (S): N 112.109 112.109 113.499 -1.390 RESID 79 (S): HA 5.560 5.560 5.405 0.155 RESID 79 (S): C 172.490 172.490 173.299 -0.809 RESID 79 (S): CA 57.754 57.754 56.566 1.188 RESID 79 (S): CB 65.861 65.861 65.309 0.552 RESID 79 (S): H 7.714 7.714 8.375 -0.661 RESID 80 (G): N 106.048 106.048 110.968 -4.920 RESID 80 (G): C 172.630 172.630 172.174 0.456 RESID 80 (G): CA 46.570 46.570 45.094 1.476 RESID 80 (G): H 8.828 8.828 8.987 -0.159 RESID 81 (Y): N 115.280 115.280 116.853 -1.573 RESID 81 (Y): HA 5.680 5.680 5.355 0.325 RESID 81 (Y): C 174.100 174.100 173.895 0.205 RESID 81 (Y): CA 55.500 55.500 56.407 -0.907 RESID 81 (Y): CB 41.340 41.340 38.829 2.511 RESID 81 (Y): H 8.770 8.770 8.177 0.593 RESID 82 (A): N 122.350 122.350 122.688 -0.338 RESID 82 (A): HA 4.400 4.400 4.529 -0.129 RESID 82 (A): CA 52.040 52.040 51.726 0.314 RESID 82 (A): CB 22.400 22.400 21.075 1.325 RESID 82 (A): H 7.160 7.160 7.382 -0.222 RESID 83 (G): N 107.100 107.100 106.515 0.585 RESID 83 (G): C 172.500 172.500 173.550 -1.050 RESID 83 (G): CA 44.610 44.610 44.082 0.528 RESID 83 (G): H 8.220 8.220 8.219 0.001 RESID 84 (F): N 111.660 111.660 116.450 -4.790 RESID 84 (F): HA 4.690 4.690 4.610 0.080 RESID 84 (F): C 172.460 172.460 173.501 -1.041 RESID 84 (F): CA 56.500 56.500 56.705 -0.205 RESID 84 (F): CB 38.580 38.580 39.723 -1.143 RESID 84 (F): H 7.700 7.700 8.163 -0.463 RESID 85 (I): N 117.810 117.810 121.616 -3.806 RESID 85 (I): HA 4.310 4.310 4.113 0.197 RESID 85 (I): CA 59.340 59.340 61.113 -1.773 RESID 85 (I): CB 35.260 35.260 37.372 -2.112 RESID 85 (I): H 8.340 8.340 8.609 -0.269 RESID 86 (L): N 108.130 108.130 129.214 -21.084 RESID 86 (L): HA 4.980 4.980 5.114 -0.134 RESID 86 (L): CA 53.200 53.200 51.166 2.034 RESID 86 (L): CB 45.300 45.300 45.632 -0.332 RESID 86 (L): H 9.900 9.900 8.710 1.190 RESID 87 (P): HA 5.100 5.100 4.508 0.592 RESID 87 (P): C 175.340 175.340 175.834 -0.494 RESID 87 (P): CA 63.110 63.110 62.793 0.317 RESID 87 (P): CB 31.560 31.560 30.510 1.050 RESID 88 (I): N 126.000 126.000 126.314 -0.314 RESID 88 (I): HA 4.790 4.790 4.312 0.478 RESID 88 (I): C 176.100 176.100 175.264 0.836 RESID 88 (I): CA 60.560 60.560 60.578 -0.018 RESID 88 (I): CB 42.000 42.000 39.881 2.119 RESID 88 (I): H 9.380 9.380 8.640 0.740 RESID 89 (E): N 123.900 123.900 125.310 -1.410 RESID 89 (E): HA 5.200 5.200 5.200 -0.000 RESID 89 (E): C 173.800 173.800 175.621 -1.821 RESID 89 (E): CA 53.970 53.970 54.470 -0.500 RESID 89 (E): CB 34.380 34.380 33.236 1.144 RESID 89 (E): H 9.320 9.320 8.960 0.360 RESID 90 (V): N 123.980 123.980 123.523 0.457 RESID 90 (V): HA 4.160 4.160 4.185 -0.025 RESID 90 (V): C 174.800 174.800 174.713 0.087 RESID 90 (V): CA 61.990 61.990 61.200 0.790 RESID 90 (V): CB 32.490 32.490 31.870 0.620 RESID 90 (V): H 8.630 8.630 8.553 0.077 RESID 91 (Y): N 124.230 124.230 127.530 -3.300 RESID 91 (Y): HA 4.660 4.660 4.251 0.409 RESID 91 (Y): C 176.800 176.800 175.592 1.208 RESID 91 (Y): CA 56.700 56.700 58.500 -1.800 RESID 91 (Y): CB 40.240 40.240 38.792 1.448 RESID 91 (Y): H 8.640 8.640 9.022 -0.382 RESID 92 (F): N 121.200 121.200 122.228 -1.028 RESID 92 (F): HA 5.660 5.660 5.237 0.423 RESID 92 (F): CA 56.510 56.510 55.024 1.486 RESID 92 (F): CB 42.700 42.700 41.977 0.723 RESID 92 (F): H 8.750 8.750 8.862 -0.112 RESID 93 (K): N 123.450 123.450 123.034 0.416 RESID 93 (K): HA 4.600 4.600 4.576 0.024 RESID 93 (K): C 174.200 174.200 175.151 -0.951 RESID 93 (K): CA 55.180 55.180 56.009 -0.829 RESID 93 (K): CB 31.680 31.680 32.029 -0.349 RESID 93 (K): H 8.560 8.560 9.135 -0.575 RESID 94 (N): N 118.800 118.800 119.406 -0.606 RESID 94 (N): HA 4.440 4.440 4.903 -0.463 RESID 94 (N): CA 51.210 51.210 51.672 -0.462 RESID 94 (N): CB 39.800 39.800 40.373 -0.574 RESID 94 (N): H 7.820 7.820 8.185 -0.365 RESID 95 (K): HA 4.330 4.330 4.280 0.050 RESID 95 (K): C 175.800 175.800 176.050 -0.250 RESID 95 (K): CA 56.210 56.210 57.403 -1.193 RESID 95 (K): CB 33.010 33.010 32.949 0.061 RESID 96 (E): N 118.330 118.330 119.871 -1.541 RESID 96 (E): HA 4.510 4.510 4.380 0.130 RESID 96 (E): C 173.200 173.200 175.885 -2.685 RESID 96 (E): CA 54.100 54.100 54.788 -0.688 RESID 96 (E): CB 31.470 31.470 30.112 1.358 RESID 96 (E): H 7.120 7.120 7.726 -0.606 RESID 97 (E): N 115.630 115.630 119.072 -3.442 RESID 97 (E): HA 4.430 4.430 4.202 0.228 RESID 97 (E): CA 54.860 54.860 56.218 -1.358 RESID 97 (E): CB 29.270 29.270 28.869 0.401 RESID 97 (E): H 8.060 8.060 8.482 -0.422 RESID 98 (P): HA 5.000 5.000 4.258 0.742 RESID 98 (P): C 175.900 175.900 176.130 -0.230 RESID 98 (P): CA 62.160 62.160 64.321 -2.161 RESID 98 (P): CB 34.000 34.000 32.033 1.967 RESID 99 (R): N 122.800 122.800 119.295 3.505 RESID 99 (R): HA 4.630 4.630 4.540 0.090 RESID 99 (R): C 175.800 175.800 176.339 -0.539 RESID 99 (R): CA 56.490 56.490 56.839 -0.349 RESID 99 (R): CB 30.410 30.410 30.897 -0.487 RESID 99 (R): H 8.602 8.602 8.667 -0.065 RESID 100 (K): N 113.220 113.220 116.339 -3.119 RESID 100 (K): HA 4.940 4.940 4.341 0.599 RESID 100 (K): C 174.100 174.100 174.400 -0.300 RESID 100 (K): CA 53.910 53.910 54.099 -0.189 RESID 100 (K): CB 34.720 34.720 35.730 -1.010 RESID 100 (K): H 7.650 7.650 7.316 0.334 RESID 101 (V): N 116.230 116.230 120.927 -4.697 RESID 101 (V): HA 4.270 4.270 4.122 0.148 RESID 101 (V): C 171.600 171.600 173.593 -1.993 RESID 101 (V): CA 60.260 60.260 59.373 0.887 RESID 101 (V): CB 35.180 35.180 35.215 -0.035 RESID 101 (V): H 8.120 8.120 7.733 0.387 RESID 102 (R): N 124.980 124.980 127.904 -2.924 RESID 102 (R): HA 5.160 5.160 4.874 0.286 RESID 102 (R): C 174.340 174.340 175.241 -0.901 RESID 102 (R): CA 53.750 53.750 54.685 -0.935 RESID 102 (R): CB 33.350 33.350 31.689 1.661 RESID 102 (R): H 7.930 7.930 8.270 -0.340 RESID 103 (F): N 124.590 124.590 127.166 -2.576 RESID 103 (F): HA 4.792 4.792 4.804 -0.012 RESID 103 (F): C 174.280 174.280 174.995 -0.715 RESID 103 (F): CA 55.980 55.980 54.791 1.189 RESID 103 (F): CB 42.250 42.250 39.983 2.267 RESID 103 (F): H 9.390 9.390 9.141 0.249 RESID 104 (D): N 124.700 124.700 126.581 -1.881 RESID 104 (D): HA 4.799 4.799 4.691 0.108 RESID 104 (D): C 174.500 174.500 174.967 -0.467 RESID 104 (D): CA 54.390 54.390 54.869 -0.479 RESID 104 (D): CB 40.230 40.230 39.774 0.456 RESID 104 (D): H 9.010 9.010 8.918 0.092 RESID 105 (Y): N 129.840 129.840 125.200 4.640 RESID 105 (Y): HA 4.100 4.100 4.525 -0.425 RESID 105 (Y): C 173.100 173.100 173.977 -0.877 RESID 105 (Y): CA 58.680 58.680 57.818 0.862 RESID 105 (Y): CB 41.850 41.850 41.014 0.836 RESID 105 (Y): H 8.140 8.140 8.108 0.032 RESID 106 (D): N 126.800 126.800 127.764 -0.964 RESID 106 (D): HA 4.220 4.220 4.388 -0.168 RESID 106 (D): C 172.900 172.900 174.577 -1.677 RESID 106 (D): CA 53.510 53.510 53.535 -0.025 RESID 106 (D): CB 39.500 39.500 41.286 -1.786 RESID 106 (D): H 7.730 7.730 8.223 -0.493 RESID 107 (L): N 132.150 132.150 127.890 4.260 RESID 107 (L): HA 2.840 2.840 3.474 -0.634 RESID 107 (L): C 172.100 172.100 174.912 -2.812 RESID 107 (L): CA 53.700 53.700 53.889 -0.188 RESID 107 (L): CB 39.240 39.240 41.108 -1.867 RESID 107 (L): H 7.770 7.770 7.744 0.026 RESID 108 (F): N 118.960 118.960 122.212 -3.252 RESID 108 (F): HA 4.690 4.690 4.866 -0.176 RESID 108 (F): C 174.300 174.300 173.408 0.892 RESID 108 (F): CA 54.690 54.690 55.207 -0.517 RESID 108 (F): CB 40.290 40.290 40.766 -0.475 RESID 108 (F): H 6.060 6.060 7.127 -1.067 RESID 109 (L): N 118.900 118.900 122.463 -3.563 RESID 109 (L): HA 4.400 4.400 4.663 -0.263 RESID 109 (L): CA 52.160 52.160 53.368 -1.208 RESID 109 (L): CB 43.080 43.080 44.723 -1.643 RESID 109 (L): H 8.388 8.388 8.333 0.055 RESID 111 (L): HA 4.440 4.440 4.478 -0.038 RESID 111 (L): C 177.300 177.300 177.496 -0.196 RESID 111 (L): CA 54.220 54.220 54.683 -0.463 RESID 111 (L): CB 43.870 43.870 43.060 0.810 RESID 112 (E): N 120.660 120.660 120.716 -0.056 RESID 112 (E): HA 4.170 4.170 4.186 -0.016 RESID 112 (E): CA 58.460 58.460 58.277 0.183 RESID 112 (E): CB 29.690 29.690 29.820 -0.130 RESID 112 (E): H 8.780 8.780 8.765 0.015 RESID 113 (G): C 173.900 173.900 174.074 -0.174 RESID 113 (G): CA 44.950 44.950 44.866 0.084 RESID 114 (H): N 120.890 120.890 119.417 1.473 RESID 114 (H): HA 4.906 4.906 4.984 -0.078 RESID 114 (H): CA 54.770 54.770 52.756 2.014 RESID 114 (H): CB 30.590 30.590 30.060 0.530 RESID 114 (H): H 7.934 7.934 7.769 0.165 RESID 115 (P): HA 4.800 4.800 4.357 0.443 RESID 115 (P): CA 62.090 62.090 62.275 -0.185 RESID 115 (P): CB 30.680 30.680 31.325 -0.645 RESID 116 (P): C 176.600 176.600 176.746 -0.146 RESID 116 (P): CB 32.300 32.300 32.039 0.261 RESID 117 (V): N 127.480 127.480 126.428 1.052 RESID 117 (V): HA 3.790 3.790 4.092 -0.302 RESID 117 (V): CA 62.700 62.700 62.972 -0.272 RESID 117 (V): CB 33.200 33.200 32.462 0.738 RESID 117 (V): H 8.890 8.890 8.316 0.574 RESID 118 (N): HA 4.990 4.990 4.988 0.002 RESID 118 (N): C 172.700 172.700 173.509 -0.809 RESID 118 (N): CA 53.360 53.360 53.118 0.242 RESID 118 (N): CB 39.200 39.200 40.438 -1.238 RESID 119 (H): N 124.930 124.930 126.393 -1.463 RESID 119 (H): HA 4.820 4.820 5.054 -0.234 RESID 119 (H): C 173.500 173.500 172.734 0.766 RESID 119 (H): CA 56.970 56.970 55.165 1.805 RESID 119 (H): CB 34.670 34.670 34.122 0.548 RESID 119 (H): H 8.790 8.790 8.960 -0.170 RESID 120 (L): N 128.280 128.280 124.133 4.147 RESID 120 (L): HA 4.950 4.950 5.086 -0.136 RESID 120 (L): C 174.030 174.030 174.903 -0.873 RESID 120 (L): CA 54.440 54.440 53.740 0.700 RESID 120 (L): CB 46.600 46.600 46.337 0.262 RESID 120 (L): H 7.460 7.460 8.215 -0.755 RESID 121 (R): N 128.060 128.060 122.115 5.945 RESID 121 (R): HA 4.640 4.640 4.701 -0.061 RESID 121 (R): C 173.400 173.400 173.634 -0.234 RESID 121 (R): CA 54.360 54.360 54.610 -0.250 RESID 121 (R): CB 34.260 34.260 32.351 1.909 RESID 121 (R): H 9.860 9.860 9.082 0.778 RESID 122 (C): N 125.290 125.290 119.321 5.969 RESID 122 (C): HA 5.020 5.020 5.192 -0.172 RESID 122 (C): C 174.600 174.600 174.450 0.150 RESID 122 (C): CA 58.290 58.290 56.128 2.162 RESID 122 (C): CB 28.030 28.030 30.690 -2.660 RESID 122 (C): H 8.835 8.835 8.754 0.081 RESID 123 (E): N 125.920 125.920 123.781 2.139 RESID 123 (E): HA 4.680 4.680 4.514 0.166 RESID 123 (E): C 174.500 174.500 174.580 -0.080 RESID 123 (E): CA 54.420 54.420 54.878 -0.458 RESID 123 (E): CB 32.583 32.583 32.389 0.194 RESID 123 (E): H 8.970 8.970 9.155 -0.185 RESID 124 (K): N 121.837 121.837 121.874 -0.037 RESID 124 (K): HA 4.960 4.960 4.975 -0.015 RESID 124 (K): C 175.700 175.700 175.607 0.093 RESID 124 (K): CA 55.357 55.357 54.792 0.565 RESID 124 (K): CB 34.189 34.189 34.992 -0.804 RESID 124 (K): H 8.652 8.652 8.362 0.290 RESID 125 (L): N 127.000 127.000 128.548 -1.548 RESID 125 (L): HA 4.650 4.650 4.590 0.060 RESID 125 (L): C 175.110 175.110 175.538 -0.428 RESID 125 (L): CA 53.854 53.854 53.793 0.061 RESID 125 (L): CB 44.267 44.267 43.524 0.743 RESID 125 (L): H 9.175 9.175 8.920 0.255 RESID 126 (T): N 117.779 117.779 120.357 -2.578 RESID 126 (T): HA 4.650 4.650 4.495 0.155 RESID 126 (T): C 173.200 173.200 173.510 -0.310 RESID 126 (T): CA 62.036 62.036 61.940 0.096 RESID 126 (T): CB 70.284 70.284 68.851 1.433 RESID 126 (T): H 8.331 8.331 8.432 -0.101 RESID 127 (F): N 126.576 126.576 126.673 -0.097 RESID 127 (F): HA 4.590 4.590 4.640 -0.050 RESID 127 (F): C 174.860 174.860 174.607 0.253 RESID 127 (F): CA 56.864 56.864 56.695 0.169 RESID 127 (F): CB 39.000 39.000 40.075 -1.075 RESID 127 (F): H 9.051 9.051 8.773 0.278 RESID 128 (N): N 123.040 123.040 123.929 -0.889 RESID 128 (N): HA 4.620 4.620 4.816 -0.196 RESID 128 (N): CA 54.480 54.480 53.618 0.862 RESID 128 (N): CB 39.460 39.460 39.041 0.419 RESID 128 (N): H 8.880 8.880 8.856 0.024 RESID 129 (N): HA 4.760 4.760 4.492 0.268 RESID 129 (N): CA 52.900 52.900 53.645 -0.745 RESID 129 (N): CB 38.730 38.730 37.307 1.423 RESID 130 (P): HA 4.790 4.790 4.737 0.053 RESID 130 (P): C 177.470 177.470 176.905 0.565 RESID 130 (P): CA 62.574 62.574 62.289 0.285 RESID 130 (P): CB 32.310 32.310 33.427 -1.117 RESID 131 (T): N 113.400 113.400 116.613 -3.213 RESID 131 (T): HA 4.300 4.300 4.168 0.132 RESID 131 (T): C 175.200 175.200 176.006 -0.806 RESID 131 (T): CA 62.200 62.200 61.976 0.224 RESID 131 (T): CB 70.600 70.600 70.841 -0.242 RESID 131 (T): H 8.950 8.950 9.257 -0.307 RESID 132 (E): N 122.199 122.199 126.952 -4.753 RESID 132 (E): HA 4.010 4.010 3.936 0.074 RESID 132 (E): C 178.700 178.700 178.432 0.268 RESID 132 (E): CA 60.294 60.294 60.668 -0.374 RESID 132 (E): CB 29.161 29.161 29.706 -0.545 RESID 132 (E): H 8.932 8.932 8.959 -0.027 RESID 133 (D): N 116.324 116.324 119.253 -2.929 RESID 133 (D): HA 4.330 4.330 4.365 -0.035 RESID 133 (D): C 177.800 177.800 178.413 -0.613 RESID 133 (D): CA 57.546 57.546 57.660 -0.114 RESID 133 (D): CB 41.823 41.823 40.666 1.157 RESID 133 (D): H 8.490 8.490 7.947 0.543 RESID 134 (F): N 119.914 119.914 120.483 -0.569 RESID 134 (F): HA 4.610 4.610 4.277 0.333 RESID 134 (F): C 177.300 177.300 177.432 -0.132 RESID 134 (F): CA 59.538 59.538 59.438 0.100 RESID 134 (F): CB 39.200 39.200 38.746 0.454 RESID 134 (F): H 7.787 7.787 7.464 0.323 RESID 135 (R): N 119.794 119.794 120.215 -0.421 RESID 135 (R): HA 3.350 3.350 3.573 -0.223 RESID 135 (R): C 177.370 177.370 178.330 -0.960 RESID 135 (R): CA 60.376 60.376 60.096 0.279 RESID 135 (R): CB 30.396 30.396 30.058 0.338 RESID 135 (R): H 9.087 9.087 8.834 0.253 RESID 136 (R): N 114.554 114.554 118.678 -4.124 RESID 136 (R): HA 3.820 3.820 3.911 -0.091 RESID 136 (R): C 178.950 178.950 178.942 0.008 RESID 136 (R): CA 59.800 59.800 59.702 0.098 RESID 136 (R): CB 30.217 30.217 30.044 0.173 RESID 136 (R): H 7.747 7.747 8.588 -0.841 RESID 137 (K): N 118.298 118.298 119.711 -1.413 RESID 137 (K): HA 3.900 3.900 3.978 -0.078 RESID 137 (K): C 177.980 177.980 179.007 -1.027 RESID 137 (K): CA 60.395 60.395 59.692 0.703 RESID 137 (K): CB 32.447 32.447 32.387 0.060 RESID 137 (K): H 7.154 7.154 7.529 -0.375 RESID 138 (L): N 117.159 117.159 118.924 -1.765 RESID 138 (L): HA 3.420 3.420 3.729 -0.309 RESID 138 (L): C 179.100 179.100 178.505 0.595 RESID 138 (L): CA 57.231 57.231 57.157 0.074 RESID 138 (L): CB 42.328 42.328 41.477 0.851 RESID 138 (L): H 7.709 7.709 7.733 -0.024 RESID 139 (L): N 115.158 115.158 116.333 -1.175 RESID 139 (L): HA 4.150 4.150 4.039 0.111 RESID 139 (L): C 177.600 177.600 178.742 -1.142 RESID 139 (L): CA 55.529 55.529 56.643 -1.114 RESID 139 (L): CB 41.744 41.744 41.852 -0.108 RESID 139 (L): H 7.507 7.507 8.030 -0.523 RESID 140 (K): N 120.256 120.256 118.114 2.142 RESID 140 (K): HA 4.110 4.110 3.997 0.113 RESID 140 (K): C 175.800 175.800 177.092 -1.292 RESID 140 (K): CA 57.052 57.052 57.682 -0.630 RESID 140 (K): CB 32.646 32.646 32.400 0.246 RESID 140 (K): H 7.304 7.304 7.726 -0.422 N HA C CA CB H RESID 5 (A): 3.038 0.124 ----- -0.772 0.654 0.300 RESID 6 (S): ----- -0.043 ----- 1.163 0.749 ----- RESID 7 (S): ----- -0.159 ----- 0.534 0.050 ----- RESID 8 (C): ----- 0.055 0.624 1.290 0.351 ----- RESID 9 (A): -7.446 -0.424 1.058 1.877 0.379 -0.572 RESID 10 (V): -5.219 0.055 -1.199 -0.055 2.602 -0.260 RESID 11 (Q): -1.484 0.339 0.121 -0.444 1.720 0.004 RESID 12 (V): -0.360 0.213 -0.968 0.374 2.501 0.043 RESID 13 (K): -5.441 -0.038 -0.877 0.082 2.214 -0.396 RESID 14 (L): -5.970 -0.278 -0.326 -0.127 1.281 0.358 RESID 15 (E): -1.945 -0.160 -1.128 0.762 -1.048 -0.175 RESID 16 (L): -1.864 -0.182 -1.543 0.325 2.048 -0.005 RESID 17 (G): -0.043 ----- -1.920 1.492 ----- -1.114 RESID 18 (H): -7.197 -0.156 -0.197 -0.892 1.449 -0.962 RESID 19 (R): -3.582 0.260 1.676 -0.583 -0.610 0.036 RESID 20 (A): -1.951 -0.056 0.535 1.231 0.698 -0.204 RESID 21 (Q): 1.059 0.147 ----- -0.143 -0.161 -0.132 RESID 22 (V): ----- -0.997 1.086 3.095 -2.498 ----- RESID 23 (R): 0.274 -0.412 ----- 1.187 1.577 0.307 RESID 24 (K): ----- -0.115 0.801 1.119 -0.545 ----- RESID 25 (K): -3.527 0.143 ----- -0.197 1.717 0.094 RESID 26 (P): ----- 0.172 0.421 -0.194 -0.098 ----- RESID 27 (T): -3.453 0.333 0.368 -0.106 1.453 0.202 RESID 28 (V): -1.538 0.078 0.924 0.054 -0.235 0.360 RESID 29 (E): -1.885 -0.190 0.293 1.886 -1.061 -0.000 RESID 30 (G): -1.674 ----- 1.182 -0.685 ----- 0.282 RESID 31 (F): 0.416 -0.180 0.426 1.315 -3.829 0.152 RESID 32 (T): -4.008 -0.128 0.829 -0.069 0.328 -1.400 RESID 33 (H): -0.231 0.158 0.155 0.166 3.786 0.278 RESID 34 (D): -4.735 -0.155 0.014 -0.672 -0.493 -0.392 RESID 35 (W): -1.033 0.114 1.580 -0.114 1.984 0.278 RESID 36 (M): -0.479 -0.210 -0.614 0.622 -1.645 -0.102 RESID 37 (V): 5.238 0.215 -2.009 -1.287 1.421 0.382 RESID 38 (F): -1.585 0.679 -2.033 -0.744 -0.286 -0.691 RESID 39 (V): -4.015 -0.719 0.211 1.626 1.134 -0.589 RESID 40 (R): -0.339 0.178 -0.661 -0.768 0.689 1.359 RESID 41 (G): 0.528 ----- ----- 1.330 ----- 0.239 RESID 42 (P): ----- 0.089 0.548 -0.230 -0.224 ----- RESID 43 (E): -3.977 -0.164 0.058 -0.299 -0.652 0.243 RESID 44 (H): -2.748 0.008 0.400 0.240 -0.577 -0.345 RESID 45 (S): -2.215 -0.171 -0.382 1.348 1.337 -0.236 RESID 46 (N): -0.710 0.088 0.522 -0.018 -1.423 0.963 RESID 47 (I): -5.991 0.555 -0.689 0.226 -1.466 -0.265 RESID 48 (Q): 3.214 0.128 -0.728 0.044 -0.370 0.261 RESID 49 (H): -0.492 0.156 -0.861 0.156 0.769 -0.215 RESID 50 (F): -4.301 0.322 -0.496 -0.130 1.456 -0.082 RESID 51 (V): 7.260 -0.475 -0.041 1.636 -1.437 -0.278 RESID 52 (E): 2.907 -0.451 -0.367 0.651 -0.326 0.548 RESID 53 (K): -5.135 -0.194 -2.009 0.219 -1.682 -0.218 RESID 54 (V): 2.607 0.073 -0.310 -0.408 -2.005 0.109 RESID 55 (V): 3.970 -0.389 -0.063 0.076 -2.861 0.405 RESID 56 (F): 2.178 -0.346 -0.373 -0.126 -1.651 0.288 RESID 57 (H): -0.109 -0.162 -0.326 0.420 1.257 0.087 RESID 58 (L): -0.622 -0.092 -1.974 0.497 -1.369 1.274 RESID 59 (H): 0.494 ----- -1.391 2.937 0.100 -2.671 RESID 60 (E): -3.118 0.014 -1.745 -0.447 -0.254 -0.503 RESID 61 (S): 3.554 -0.125 ----- -0.053 -0.249 0.326 RESID 62 (F): 0.971 -0.126 ----- 1.994 -0.745 0.509 RESID 63 (P): ----- -0.078 -0.143 -0.454 -0.272 ----- RESID 64 (R): -3.529 0.005 ----- -0.534 0.160 0.136 RESID 65 (P): ----- -0.420 -1.320 1.908 -0.113 ----- RESID 66 (K): -1.350 -0.517 -0.452 0.170 -0.309 -0.207 RESID 67 (R): 0.014 0.112 -0.529 -0.133 -1.536 0.258 RESID 68 (V): 4.393 -0.514 1.296 2.180 0.193 0.255 RESID 69 (C): 0.593 0.306 ----- 0.347 0.565 0.421 RESID 70 (K): 2.130 -0.026 -1.025 1.512 -0.089 0.498 RESID 71 (D): -1.928 0.296 ----- -0.812 1.338 0.139 RESID 72 (P): ----- -0.859 ----- -2.249 -1.163 ----- RESID 73 (P): ----- 0.004 -1.174 -2.574 2.772 ----- RESID 74 (Y): 0.333 0.351 -2.154 -2.053 -3.105 0.681 RESID 75 (K): 1.100 0.570 -0.679 -0.113 -0.773 -0.225 RESID 76 (V): -1.995 -0.257 -0.487 1.365 0.658 0.372 RESID 77 (E): -1.613 -0.014 -0.739 -0.132 0.635 -0.397 RESID 78 (E): 2.352 -0.159 1.473 -0.148 2.972 -0.640 RESID 79 (S): -1.390 0.155 -0.809 1.188 0.552 -0.661 RESID 80 (G): -4.920 ----- 0.456 1.476 ----- -0.159 RESID 81 (Y): -1.573 0.325 0.205 -0.907 2.511 0.593 RESID 82 (A): -0.338 -0.129 ----- 0.314 1.325 -0.222 RESID 83 (G): 0.585 ----- -1.050 0.528 ----- 0.001 RESID 84 (F): -4.790 0.080 -1.041 -0.205 -1.143 -0.463 RESID 85 (I): -3.806 0.197 ----- -1.773 -2.112 -0.269 RESID 86 (L): -21.084 -0.134 ----- 2.034 -0.332 1.190 RESID 87 (P): ----- 0.592 -0.494 0.317 1.050 ----- RESID 88 (I): -0.314 0.478 0.836 -0.018 2.119 0.740 RESID 89 (E): -1.410 -0.000 -1.821 -0.500 1.144 0.360 RESID 90 (V): 0.457 -0.025 0.087 0.790 0.620 0.077 RESID 91 (Y): -3.300 0.409 1.208 -1.800 1.448 -0.382 RESID 92 (F): -1.028 0.423 ----- 1.486 0.723 -0.112 RESID 93 (K): 0.416 0.024 -0.951 -0.829 -0.349 -0.575 RESID 94 (N): -0.606 -0.463 ----- -0.462 -0.574 -0.365 RESID 95 (K): ----- 0.050 -0.250 -1.193 0.061 ----- RESID 96 (E): -1.541 0.130 -2.685 -0.688 1.358 -0.606 RESID 97 (E): -3.442 0.228 ----- -1.358 0.401 -0.422 RESID 98 (P): ----- 0.742 -0.230 -2.161 1.967 ----- RESID 99 (R): 3.505 0.090 -0.539 -0.349 -0.487 -0.065 RESID 100 (K): -3.119 0.599 -0.300 -0.189 -1.010 0.334 RESID 101 (V): -4.697 0.148 -1.993 0.887 -0.035 0.387 RESID 102 (R): -2.924 0.286 -0.901 -0.935 1.661 -0.340 RESID 103 (F): -2.576 -0.012 -0.715 1.189 2.267 0.249 RESID 104 (D): -1.881 0.108 -0.467 -0.479 0.456 0.092 RESID 105 (Y): 4.640 -0.425 -0.877 0.862 0.836 0.032 RESID 106 (D): -0.964 -0.168 -1.677 -0.025 -1.786 -0.493 RESID 107 (L): 4.260 -0.634 -2.812 -0.188 -1.867 0.026 RESID 108 (F): -3.252 -0.176 0.892 -0.517 -0.475 -1.067 RESID 109 (L): -3.563 -0.263 ----- -1.208 -1.643 0.055 RESID 111 (L): ----- -0.038 -0.196 -0.463 0.810 ----- RESID 112 (E): -0.056 -0.016 ----- 0.183 -0.130 0.015 RESID 113 (G): ----- ----- -0.174 0.084 ----- ----- RESID 114 (H): 1.473 -0.078 ----- 2.014 0.530 0.165 RESID 115 (P): ----- 0.443 ----- -0.185 -0.645 ----- RESID 116 (P): ----- ----- -0.146 ----- 0.261 ----- RESID 117 (V): 1.052 -0.302 ----- -0.272 0.738 0.574 RESID 118 (N): ----- 0.002 -0.809 0.242 -1.238 ----- RESID 119 (H): -1.463 -0.234 0.766 1.805 0.548 -0.170 RESID 120 (L): 4.147 -0.136 -0.873 0.700 0.262 -0.755 RESID 121 (R): 5.945 -0.061 -0.234 -0.250 1.909 0.778 RESID 122 (C): 5.969 -0.172 0.150 2.162 -2.660 0.081 RESID 123 (E): 2.139 0.166 -0.080 -0.458 0.194 -0.185 RESID 124 (K): -0.037 -0.015 0.093 0.565 -0.804 0.290 RESID 125 (L): -1.548 0.060 -0.428 0.061 0.743 0.255 RESID 126 (T): -2.578 0.155 -0.310 0.096 1.433 -0.101 RESID 127 (F): -0.097 -0.050 0.253 0.169 -1.075 0.278 RESID 128 (N): -0.889 -0.196 ----- 0.862 0.419 0.024 RESID 129 (N): ----- 0.268 ----- -0.745 1.423 ----- RESID 130 (P): ----- 0.053 0.565 0.285 -1.117 ----- RESID 131 (T): -3.213 0.132 -0.806 0.224 -0.242 -0.307 RESID 132 (E): -4.753 0.074 0.268 -0.374 -0.545 -0.027 RESID 133 (D): -2.929 -0.035 -0.613 -0.114 1.157 0.543 RESID 134 (F): -0.569 0.333 -0.132 0.100 0.454 0.323 RESID 135 (R): -0.421 -0.223 -0.960 0.279 0.338 0.253 RESID 136 (R): -4.124 -0.091 0.008 0.098 0.173 -0.841 RESID 137 (K): -1.413 -0.078 -1.027 0.703 0.060 -0.375 RESID 138 (L): -1.765 -0.309 0.595 0.074 0.851 -0.024 RESID 139 (L): -1.175 0.111 -1.142 -1.114 -0.108 -0.523 RESID 140 (K): 2.142 0.113 -1.292 -0.630 0.246 -0.422 DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 114 Average Difference: 1.097 +/- 3.459 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 139 Average Difference: 0.023 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 110 Average Difference: 0.368 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 135 Average Difference: -0.169 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 130 Average Difference: -0.162 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 114 Average Difference: 0.027 +/- 0.530 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.828 -0.028 RESID 4 (M): CA 55.350 55.350 55.142 0.208 RESID 4 (M): CB 32.880 32.880 33.237 -0.357 RESID 5 (A): N 125.230 125.230 123.834 1.396 RESID 5 (A): HA 4.350 4.350 4.561 -0.211 RESID 5 (A): CA 52.430 52.430 51.300 1.129 RESID 5 (A): CB 19.370 19.370 20.055 -0.685 RESID 5 (A): H 8.320 8.320 7.681 0.639 RESID 6 (S): HA 4.490 4.490 4.530 -0.040 RESID 6 (S): CA 58.200 58.200 58.111 0.089 RESID 6 (S): CB 63.700 63.700 62.996 0.704 RESID 7 (S): HA 4.530 4.530 4.600 -0.070 RESID 7 (S): CA 58.200 58.200 58.646 -0.446 RESID 7 (S): CB 63.700 63.700 62.861 0.839 RESID 8 (C): HA 4.610 4.610 4.580 0.030 RESID 8 (C): C 173.500 173.500 173.109 0.391 RESID 8 (C): CA 58.340 58.340 57.772 0.568 RESID 8 (C): CB 28.490 28.490 30.196 -1.706 RESID 9 (A): N 124.700 124.700 131.085 -6.385 RESID 9 (A): HA 4.790 4.790 4.937 -0.147 RESID 9 (A): C 177.400 177.400 176.614 0.786 RESID 9 (A): CA 52.070 52.070 51.198 0.872 RESID 9 (A): CB 20.629 20.629 19.512 1.117 RESID 9 (A): H 7.960 7.960 8.398 -0.438 RESID 10 (V): N 120.124 120.124 124.937 -4.813 RESID 10 (V): HA 4.290 4.290 4.195 0.095 RESID 10 (V): C 173.900 173.900 175.052 -1.152 RESID 10 (V): CA 61.550 61.550 61.653 -0.103 RESID 10 (V): CB 34.900 34.900 32.942 1.958 RESID 10 (V): H 8.424 8.424 8.587 -0.163 RESID 11 (Q): N 125.818 125.818 126.670 -0.852 RESID 11 (Q): HA 5.560 5.560 5.379 0.181 RESID 11 (Q): C 175.400 175.400 175.487 -0.087 RESID 11 (Q): CA 54.123 54.123 54.615 -0.492 RESID 11 (Q): CB 32.029 32.029 30.448 1.581 RESID 11 (Q): H 8.636 8.636 8.524 0.112 RESID 12 (V): N 119.106 119.106 117.605 1.501 RESID 12 (V): HA 4.630 4.630 4.337 0.293 RESID 12 (V): C 173.800 173.800 174.040 -0.240 RESID 12 (V): CA 59.800 59.800 59.096 0.704 RESID 12 (V): CB 35.711 35.711 34.188 1.523 RESID 12 (V): H 8.827 8.827 8.827 0.000 RESID 13 (K): N 121.700 121.700 124.685 -2.985 RESID 13 (K): HA 5.200 5.200 5.245 -0.045 RESID 13 (K): C 175.030 175.030 175.593 -0.563 RESID 13 (K): CA 55.430 55.430 55.025 0.405 RESID 13 (K): CB 35.920 35.920 35.048 0.872 RESID 13 (K): H 8.234 8.234 8.546 -0.312 RESID 14 (L): N 119.100 119.100 124.380 -5.280 RESID 14 (L): HA 4.950 4.950 5.416 -0.466 RESID 14 (L): C 175.110 175.110 175.323 -0.213 RESID 14 (L): CA 53.357 53.357 53.192 0.165 RESID 14 (L): CB 46.921 46.921 46.776 0.145 RESID 14 (L): H 8.840 8.840 9.020 -0.180 RESID 15 (E): N 120.978 120.978 120.064 0.914 RESID 15 (E): HA 4.990 4.990 4.955 0.035 RESID 15 (E): C 173.800 173.800 174.437 -0.637 RESID 15 (E): CA 55.428 55.428 55.212 0.216 RESID 15 (E): CB 31.826 31.826 33.725 -1.899 RESID 15 (E): H 9.181 9.181 9.109 0.072 RESID 16 (L): N 124.438 124.438 125.586 -1.148 RESID 16 (L): HA 5.110 5.110 5.460 -0.350 RESID 16 (L): C 174.700 174.700 176.159 -1.459 RESID 16 (L): CA 53.076 53.076 52.384 0.692 RESID 16 (L): CB 44.892 44.892 43.306 1.586 RESID 16 (L): H 8.891 8.891 8.949 -0.058 RESID 17 (G): N 108.067 108.067 108.165 -0.098 RESID 17 (G): C 170.350 170.350 172.321 -1.971 RESID 17 (G): CA 46.984 46.984 45.365 1.619 RESID 17 (G): H 7.227 7.227 8.312 -1.085 RESID 18 (H): N 111.200 111.200 118.306 -7.106 RESID 18 (H): HA 5.620 5.620 5.864 -0.243 RESID 18 (H): C 172.400 172.400 172.769 -0.369 RESID 18 (H): CA 54.940 54.940 55.790 -0.850 RESID 18 (H): CB 34.160 34.160 32.491 1.669 RESID 18 (H): H 8.150 8.150 9.185 -1.035 RESID 19 (R): N 117.800 117.800 122.244 -4.444 RESID 19 (R): HA 5.100 5.100 4.802 0.298 RESID 19 (R): C 175.800 175.800 174.317 1.483 RESID 19 (R): CA 53.500 53.500 54.035 -0.535 RESID 19 (R): CB 34.650 34.650 34.789 -0.139 RESID 19 (R): H 9.010 9.010 8.951 0.059 RESID 20 (A): N 120.390 120.390 121.777 -1.387 RESID 20 (A): HA 5.530 5.530 5.634 -0.104 RESID 20 (A): C 175.800 175.800 175.060 0.740 RESID 20 (A): CA 52.190 52.190 51.066 1.124 RESID 20 (A): CB 23.750 23.750 23.060 0.690 RESID 20 (A): H 8.070 8.070 8.406 -0.336 RESID 21 (Q): N 121.790 121.790 121.111 0.679 RESID 21 (Q): HA 5.230 5.230 4.946 0.284 RESID 21 (Q): CA 54.330 54.330 54.145 0.185 RESID 21 (Q): CB 32.900 32.900 33.217 -0.317 RESID 21 (Q): H 9.240 9.240 9.084 0.156 RESID 22 (V): HA 3.630 3.630 4.506 -0.876 RESID 22 (V): C 176.500 176.500 175.505 0.995 RESID 22 (V): CA 63.030 63.030 59.983 3.047 RESID 22 (V): CB 31.600 31.600 33.690 -2.090 RESID 23 (R): N 127.840 127.840 127.211 0.629 RESID 23 (R): HA 4.130 4.130 4.558 -0.428 RESID 23 (R): CA 56.600 56.600 55.365 1.235 RESID 23 (R): CB 32.150 32.150 30.893 1.256 RESID 23 (R): H 8.720 8.720 8.403 0.317 RESID 24 (K): HA 4.040 4.040 4.194 -0.154 RESID 24 (K): C 176.960 176.960 176.038 0.922 RESID 24 (K): CA 58.800 58.800 57.593 1.207 RESID 24 (K): CB 32.060 32.060 32.416 -0.356 RESID 25 (K): N 115.870 115.870 118.499 -2.629 RESID 25 (K): HA 4.830 4.830 4.641 0.189 RESID 25 (K): CA 52.960 52.960 53.334 -0.374 RESID 25 (K): CB 35.080 35.080 33.822 1.258 RESID 25 (K): H 7.720 7.720 7.438 0.282 RESID 26 (P): HA 4.830 4.830 4.675 0.155 RESID 26 (P): C 177.400 177.400 176.826 0.574 RESID 26 (P): CA 62.650 62.650 62.665 -0.015 RESID 26 (P): CB 32.390 32.390 32.536 -0.146 RESID 27 (T): N 111.270 111.270 114.769 -3.499 RESID 27 (T): HA 4.530 4.530 4.231 0.299 RESID 27 (T): C 177.300 177.300 176.920 0.380 RESID 27 (T): CA 61.300 61.300 61.124 0.176 RESID 27 (T): CB 71.460 71.460 69.999 1.462 RESID 27 (T): H 8.380 8.380 8.147 0.233 RESID 28 (V): N 121.170 121.170 122.482 -1.312 RESID 28 (V): HA 3.883 3.883 3.801 0.082 RESID 28 (V): C 177.030 177.030 176.025 1.005 RESID 28 (V): CA 65.200 65.200 65.112 0.088 RESID 28 (V): CB 31.400 31.400 31.651 -0.251 RESID 28 (V): H 8.910 8.910 8.534 0.376 RESID 29 (E): N 116.800 116.800 116.904 -0.104 RESID 29 (E): HA 3.920 3.920 4.184 -0.264 RESID 29 (E): C 176.200 176.200 175.794 0.406 RESID 29 (E): CA 57.250 57.250 55.309 1.941 RESID 29 (E): CB 28.170 28.170 29.381 -1.211 RESID 29 (E): H 7.990 7.990 7.947 0.043 RESID 30 (G): N 105.500 105.500 107.796 -2.296 RESID 30 (G): C 174.900 174.900 173.899 1.001 RESID 30 (G): CA 44.460 44.460 45.234 -0.774 RESID 30 (G): H 7.950 7.950 7.872 0.078 RESID 31 (F): N 119.300 119.300 118.960 0.340 RESID 31 (F): HA 4.760 4.760 4.922 -0.162 RESID 31 (F): C 176.400 176.400 175.972 0.428 RESID 31 (F): CA 55.900 55.900 54.513 1.387 RESID 31 (F): CB 35.500 35.500 39.261 -3.761 RESID 31 (F): H 7.520 7.520 7.399 0.121 RESID 32 (T): N 112.300 112.300 116.629 -4.329 RESID 32 (T): HA 4.330 4.330 4.434 -0.104 RESID 32 (T): C 175.200 175.200 174.341 0.859 RESID 32 (T): CA 62.780 62.780 62.979 -0.199 RESID 32 (T): CB 70.350 70.350 69.865 0.485 RESID 32 (T): H 7.770 7.770 9.245 -1.475 RESID 33 (H): N 121.900 121.900 121.880 0.020 RESID 33 (H): HA 5.500 5.500 5.329 0.171 RESID 33 (H): C 173.880 173.880 173.596 0.284 RESID 33 (H): CA 56.780 56.780 56.402 0.378 RESID 33 (H): CB 35.640 35.640 32.444 3.196 RESID 33 (H): H 9.110 9.110 8.805 0.305 RESID 34 (D): N 120.300 120.300 124.883 -4.583 RESID 34 (D): HA 5.400 5.400 5.419 -0.019 RESID 34 (D): C 175.100 175.100 175.107 -0.007 RESID 34 (D): CA 53.310 53.310 54.176 -0.866 RESID 34 (D): CB 43.100 43.100 43.341 -0.241 RESID 34 (D): H 8.810 8.810 9.020 -0.210 RESID 35 (W): N 119.800 119.800 121.140 -1.340 RESID 35 (W): HA 5.730 5.730 5.547 0.183 RESID 35 (W): C 174.900 174.900 173.298 1.602 RESID 35 (W): CA 54.900 54.900 54.909 -0.009 RESID 35 (W): CB 35.070 35.070 33.102 1.968 RESID 35 (W): H 9.250 9.250 8.918 0.332 RESID 36 (M): N 120.980 120.980 121.809 -0.829 RESID 36 (M): HA 5.750 5.750 5.929 -0.179 RESID 36 (M): C 173.700 173.700 174.319 -0.619 RESID 36 (M): CA 54.830 54.830 54.238 0.592 RESID 36 (M): CB 35.220 35.220 36.762 -1.542 RESID 36 (M): H 9.080 9.080 8.698 0.382 RESID 37 (V): N 126.220 126.220 120.665 5.555 RESID 37 (V): HA 5.310 5.310 5.206 0.104 RESID 37 (V): C 172.300 172.300 174.360 -2.060 RESID 37 (V): CA 58.540 58.540 59.752 -1.212 RESID 37 (V): CB 35.070 35.070 33.786 1.284 RESID 37 (V): H 9.080 9.080 8.778 0.302 RESID 38 (F): N 120.640 120.640 122.244 -1.604 RESID 38 (F): HA 5.970 5.970 5.361 0.609 RESID 38 (F): C 172.960 172.960 175.296 -2.336 RESID 38 (F): CA 56.130 56.130 56.859 -0.729 RESID 38 (F): CB 43.000 43.000 43.219 -0.219 RESID 38 (F): H 8.320 8.320 9.026 -0.706 RESID 39 (V): N 116.500 116.500 120.581 -4.081 RESID 39 (V): HA 5.010 5.010 5.739 -0.729 RESID 39 (V): C 174.700 174.700 174.462 0.238 RESID 39 (V): CA 61.640 61.640 60.121 1.519 RESID 39 (V): CB 35.400 35.400 34.294 1.106 RESID 39 (V): H 8.580 8.580 9.368 -0.788 RESID 40 (R): N 124.100 124.100 124.605 -0.505 RESID 40 (R): HA 5.080 5.080 4.988 0.092 RESID 40 (R): C 173.800 173.800 174.273 -0.473 RESID 40 (R): CA 54.930 54.930 55.721 -0.791 RESID 40 (R): CB 33.580 33.580 32.959 0.621 RESID 40 (R): H 9.880 9.880 8.511 1.369 RESID 41 (G): N 107.640 107.640 106.310 1.330 RESID 41 (G): CA 43.970 43.970 42.643 1.327 RESID 41 (G): H 8.910 8.910 8.596 0.314 RESID 42 (P): HA 4.490 4.490 4.361 0.129 RESID 42 (P): C 177.300 177.300 176.850 0.450 RESID 42 (P): CA 62.440 62.440 62.796 -0.356 RESID 42 (P): CB 32.110 32.110 32.450 -0.340 RESID 43 (E): N 121.050 121.050 123.083 -2.033 RESID 43 (E): HA 3.790 3.790 3.942 -0.152 RESID 43 (E): C 176.110 176.110 176.021 0.089 RESID 43 (E): CA 57.850 57.850 58.437 -0.587 RESID 43 (E): CB 27.850 27.850 28.546 -0.696 RESID 43 (E): H 9.060 9.060 8.740 0.320 RESID 44 (H): N 114.100 114.100 115.852 -1.752 RESID 44 (H): HA 4.351 4.351 4.318 0.033 RESID 44 (H): C 175.170 175.170 174.873 0.297 RESID 44 (H): CA 57.650 57.650 56.976 0.674 RESID 44 (H): CB 28.370 28.370 28.733 -0.363 RESID 44 (H): H 8.420 8.420 8.681 -0.261 RESID 45 (S): N 115.540 115.540 117.271 -1.731 RESID 45 (S): HA 4.560 4.560 4.795 -0.235 RESID 45 (S): C 173.700 173.700 174.350 -0.650 RESID 45 (S): CA 58.710 58.710 57.170 1.540 RESID 45 (S): CB 65.040 65.040 63.523 1.517 RESID 45 (S): H 7.870 7.870 7.782 0.088 RESID 46 (N): N 123.900 123.900 123.422 0.478 RESID 46 (N): HA 5.120 5.120 4.668 0.452 RESID 46 (N): C 176.300 176.300 175.796 0.504 RESID 46 (N): CA 52.690 52.690 53.538 -0.848 RESID 46 (N): CB 38.730 38.730 39.316 -0.586 RESID 46 (N): H 9.480 9.480 8.485 0.995 RESID 47 (I): N 115.240 115.240 116.277 -1.037 RESID 47 (I): HA 3.940 3.940 3.324 0.616 RESID 47 (I): C 176.000 176.000 176.937 -0.937 RESID 47 (I): CA 63.200 63.200 61.881 1.319 RESID 47 (I): CB 36.700 36.700 38.313 -1.613 RESID 47 (I): H 8.170 8.170 8.251 -0.081 RESID 48 (Q): N 123.200 123.200 120.994 2.206 RESID 48 (Q): HA 4.280 4.280 4.118 0.162 RESID 48 (Q): C 175.670 175.670 177.311 -1.641 RESID 48 (Q): CA 57.900 57.900 57.974 -0.074 RESID 48 (Q): CB 26.990 26.990 27.381 -0.391 RESID 48 (Q): H 8.850 8.850 8.610 0.240 RESID 49 (H): N 115.400 115.400 117.250 -1.850 RESID 49 (H): HA 4.570 4.570 4.442 0.128 RESID 49 (H): C 176.380 176.380 176.525 -0.145 RESID 49 (H): CA 58.750 58.750 58.660 0.090 RESID 49 (H): CB 31.620 31.620 30.721 0.899 RESID 49 (H): H 7.400 7.400 7.690 -0.290 RESID 50 (F): N 109.800 109.800 111.811 -2.011 RESID 50 (F): HA 5.230 5.230 4.859 0.371 RESID 50 (F): C 173.800 173.800 174.275 -0.475 RESID 50 (F): CA 56.660 56.660 56.940 -0.280 RESID 50 (F): CB 41.000 41.000 39.728 1.272 RESID 50 (F): H 7.570 7.570 7.558 0.012 RESID 51 (V): N 127.810 127.810 119.997 7.813 RESID 51 (V): HA 4.370 4.370 4.886 -0.516 RESID 51 (V): C 174.500 174.500 174.515 -0.015 RESID 51 (V): CA 63.000 63.000 61.436 1.564 RESID 51 (V): CB 33.280 33.280 35.294 -2.014 RESID 51 (V): H 7.810 7.810 7.974 -0.164 RESID 52 (E): N 130.700 130.700 126.144 4.556 RESID 52 (E): HA 3.980 3.980 4.600 -0.620 RESID 52 (E): C 175.400 175.400 175.444 -0.044 RESID 52 (E): CA 58.100 58.100 56.727 1.373 RESID 52 (E): CB 31.580 31.580 32.811 -1.231 RESID 52 (E): H 9.380 9.380 8.910 0.470 RESID 53 (K): N 109.200 109.200 114.554 -5.354 RESID 53 (K): HA 4.800 4.800 5.033 -0.233 RESID 53 (K): C 172.300 172.300 174.565 -2.265 RESID 53 (K): CA 54.840 54.840 54.456 0.384 RESID 53 (K): CB 34.250 34.250 36.085 -1.835 RESID 53 (K): H 7.190 7.190 7.406 -0.216 RESID 54 (V): N 120.380 120.380 117.607 2.773 RESID 54 (V): HA 4.770 4.770 4.629 0.141 RESID 54 (V): C 173.600 173.600 173.839 -0.239 RESID 54 (V): CA 61.040 61.040 61.474 -0.434 RESID 54 (V): CB 34.700 34.700 36.689 -1.989 RESID 54 (V): H 8.450 8.450 8.280 0.170 RESID 55 (V): N 126.920 126.920 122.883 4.037 RESID 55 (V): HA 4.700 4.700 5.208 -0.508 RESID 55 (V): C 173.800 173.800 173.826 -0.026 RESID 55 (V): CA 60.870 60.870 60.664 0.206 RESID 55 (V): CB 34.100 34.100 36.945 -2.845 RESID 55 (V): H 9.260 9.260 9.025 0.235 RESID 56 (F): N 126.130 126.130 123.946 2.184 RESID 56 (F): HA 4.690 4.690 5.029 -0.339 RESID 56 (F): C 174.000 174.000 174.370 -0.370 RESID 56 (F): CA 56.580 56.580 56.680 -0.100 RESID 56 (F): CB 40.890 40.890 42.461 -1.571 RESID 56 (F): H 9.290 9.290 9.209 0.081 RESID 57 (H): N 124.180 124.180 124.279 -0.099 RESID 57 (H): HA 4.800 4.800 4.956 -0.156 RESID 57 (H): C 174.700 174.700 174.935 -0.235 RESID 57 (H): CA 55.320 55.320 55.156 0.164 RESID 57 (H): CB 30.100 30.100 28.921 1.179 RESID 57 (H): H 8.690 8.690 8.471 0.219 RESID 58 (L): N 122.050 122.050 123.177 -1.127 RESID 58 (L): HA 4.240 4.240 4.348 -0.108 RESID 58 (L): C 174.400 174.400 176.934 -2.534 RESID 58 (L): CA 55.410 55.410 54.940 0.470 RESID 58 (L): CB 41.160 41.160 42.401 -1.242 RESID 58 (L): H 9.050 9.050 8.232 0.818 RESID 59 (H): N 118.510 118.510 117.686 0.824 RESID 59 (H): C 175.300 175.300 176.965 -1.665 RESID 59 (H): CA 59.110 59.110 56.327 2.783 RESID 59 (H): CB 30.930 30.930 31.269 -0.339 RESID 59 (H): H 5.160 5.160 7.851 -2.691 RESID 60 (E): N 122.190 122.190 122.912 -0.722 RESID 60 (E): HA 3.960 3.960 4.122 -0.162 RESID 60 (E): C 175.130 175.130 177.504 -2.374 RESID 60 (E): CA 59.010 59.010 59.441 -0.431 RESID 60 (E): CB 28.820 28.820 28.910 -0.090 RESID 60 (E): H 7.960 7.960 8.823 -0.863 RESID 61 (S): N 116.940 116.940 114.135 2.805 RESID 61 (S): HA 4.200 4.200 4.315 -0.115 RESID 61 (S): CA 60.010 60.010 59.916 0.094 RESID 61 (S): CB 63.140 63.140 63.292 -0.152 RESID 61 (S): H 8.540 8.540 8.434 0.106 RESID 62 (F): N 123.700 123.700 121.188 2.512 RESID 62 (F): HA 4.550 4.550 4.593 -0.043 RESID 62 (F): CA 57.940 57.940 55.560 2.380 RESID 62 (F): CB 38.400 38.400 38.852 -0.452 RESID 62 (F): H 8.640 8.640 8.116 0.524 RESID 63 (P): HA 4.410 4.410 4.494 -0.084 RESID 63 (P): C 176.400 176.400 176.484 -0.084 RESID 63 (P): CA 62.600 62.600 63.020 -0.420 RESID 63 (P): CB 31.860 31.860 32.043 -0.183 RESID 64 (R): N 116.840 116.840 120.127 -3.287 RESID 64 (R): HA 4.100 4.100 4.104 -0.004 RESID 64 (R): CA 55.610 55.610 56.113 -0.503 RESID 64 (R): CB 28.830 28.830 28.817 0.013 RESID 64 (R): H 8.890 8.890 8.728 0.162 RESID 65 (P): HA 3.990 3.990 4.380 -0.390 RESID 65 (P): C 175.800 175.800 177.049 -1.249 RESID 65 (P): CA 65.810 65.810 64.103 1.706 RESID 65 (P): CB 31.880 31.880 31.989 -0.109 RESID 66 (K): N 119.035 119.035 119.874 -0.839 RESID 66 (K): HA 4.610 4.610 5.142 -0.532 RESID 66 (K): C 175.400 175.400 175.858 -0.458 RESID 66 (K): CA 55.453 55.453 55.065 0.388 RESID 66 (K): CB 31.730 31.730 32.189 -0.459 RESID 66 (K): H 7.630 7.630 7.832 -0.202 RESID 67 (R): N 127.394 127.394 127.272 0.122 RESID 67 (R): HA 4.740 4.740 4.627 0.113 RESID 67 (R): C 174.500 174.500 174.858 -0.358 RESID 67 (R): CA 52.800 52.800 52.988 -0.188 RESID 67 (R): CB 29.714 29.714 31.546 -1.832 RESID 67 (R): H 8.855 8.855 8.618 0.237 RESID 68 (V): N 124.388 124.388 120.004 4.384 RESID 68 (V): HA 4.580 4.580 5.179 -0.599 RESID 68 (V): C 176.850 176.850 175.404 1.446 RESID 68 (V): CA 62.073 62.073 59.763 2.310 RESID 68 (V): CB 33.604 33.604 33.732 -0.128 RESID 68 (V): H 8.681 8.681 8.396 0.285 RESID 69 (C): N 127.080 127.080 126.219 0.861 RESID 69 (C): HA 5.070 5.070 4.752 0.318 RESID 69 (C): CA 58.346 58.346 57.614 0.732 RESID 69 (C): CB 30.770 30.770 30.043 0.727 RESID 69 (C): H 9.455 9.455 9.066 0.389 RESID 70 (K): N 125.480 125.480 122.723 2.757 RESID 70 (K): HA 4.490 4.490 4.509 -0.019 RESID 70 (K): C 174.300 174.300 175.587 -1.287 RESID 70 (K): CA 57.760 57.760 56.604 1.156 RESID 70 (K): CB 33.170 33.170 33.557 -0.388 RESID 70 (K): H 9.050 9.050 8.708 0.342 RESID 71 (D): N 116.940 116.940 120.102 -3.162 RESID 71 (D): HA 5.100 5.100 4.875 0.225 RESID 71 (D): CA 51.080 51.080 51.792 -0.712 RESID 71 (D): CB 43.380 43.380 40.878 2.502 RESID 71 (D): H 7.620 7.620 7.534 0.086 RESID 72 (P): HA 3.260 3.260 4.131 -0.871 RESID 72 (P): CA 60.650 60.650 62.883 -2.233 RESID 72 (P): CB 30.040 30.040 31.155 -1.115 RESID 73 (P): HA 4.100 4.100 4.148 -0.048 RESID 73 (P): C 174.700 174.700 175.869 -1.169 RESID 73 (P): CA 61.690 61.690 64.329 -2.639 RESID 73 (P): CB 34.040 34.040 31.280 2.760 RESID 74 (Y): N 125.400 125.400 124.704 0.696 RESID 74 (Y): HA 4.850 4.850 4.469 0.381 RESID 74 (Y): C 172.900 172.900 175.385 -2.485 RESID 74 (Y): CA 55.670 55.670 57.917 -2.247 RESID 74 (Y): CB 35.400 35.400 39.188 -3.788 RESID 74 (Y): H 8.960 8.960 8.329 0.631 RESID 75 (K): N 121.400 121.400 119.800 1.600 RESID 75 (K): HA 5.590 5.590 5.100 0.490 RESID 75 (K): C 173.800 173.800 174.497 -0.697 RESID 75 (K): CA 54.650 54.650 54.716 -0.066 RESID 75 (K): CB 35.890 35.890 36.658 -0.768 RESID 75 (K): H 7.670 7.670 7.941 -0.271 RESID 76 (V): N 119.800 119.800 121.745 -1.945 RESID 76 (V): HA 3.890 3.890 4.142 -0.252 RESID 76 (V): C 173.900 173.900 174.577 -0.677 RESID 76 (V): CA 61.730 61.730 60.325 1.405 RESID 76 (V): CB 35.540 35.540 34.705 0.835 RESID 76 (V): H 8.180 8.180 7.807 0.373 RESID 77 (E): N 126.190 126.190 127.920 -1.730 RESID 77 (E): HA 4.950 4.950 4.885 0.065 RESID 77 (E): C 174.700 174.700 175.330 -0.630 RESID 77 (E): CA 54.940 54.940 55.225 -0.285 RESID 77 (E): CB 31.550 31.550 30.962 0.588 RESID 77 (E): H 8.270 8.270 8.678 -0.408 RESID 78 (E): N 126.180 126.180 123.652 2.528 RESID 78 (E): HA 4.450 4.450 4.595 -0.145 RESID 78 (E): C 175.400 175.400 174.016 1.384 RESID 78 (E): CA 54.042 54.042 54.208 -0.166 RESID 78 (E): CB 37.100 37.100 34.074 3.026 RESID 78 (E): H 7.870 7.870 8.601 -0.731 RESID 79 (S): N 112.109 112.109 113.345 -1.236 RESID 79 (S): HA 5.560 5.560 5.302 0.258 RESID 79 (S): C 172.490 172.490 173.137 -0.647 RESID 79 (S): CA 57.754 57.754 56.697 1.057 RESID 79 (S): CB 65.861 65.861 65.219 0.642 RESID 79 (S): H 7.714 7.714 8.291 -0.577 RESID 80 (G): N 106.048 106.048 111.162 -5.114 RESID 80 (G): C 172.630 172.630 172.030 0.600 RESID 80 (G): CA 46.570 46.570 45.496 1.074 RESID 80 (G): H 8.828 8.828 9.028 -0.200 RESID 81 (Y): N 115.280 115.280 113.998 1.282 RESID 81 (Y): HA 5.680 5.680 5.373 0.307 RESID 81 (Y): C 174.100 174.100 174.312 -0.212 RESID 81 (Y): CA 55.500 55.500 57.039 -1.539 RESID 81 (Y): CB 41.340 41.340 39.851 1.489 RESID 81 (Y): H 8.770 8.770 8.089 0.681 RESID 82 (A): N 122.350 122.350 122.323 0.027 RESID 82 (A): HA 4.400 4.400 4.507 -0.107 RESID 82 (A): CA 52.040 52.040 51.676 0.364 RESID 82 (A): CB 22.400 22.400 21.020 1.380 RESID 82 (A): H 7.160 7.160 7.286 -0.126 RESID 83 (G): N 107.100 107.100 106.449 0.651 RESID 83 (G): C 172.500 172.500 173.710 -1.210 RESID 83 (G): CA 44.610 44.610 44.129 0.481 RESID 83 (G): H 8.220 8.220 8.289 -0.069 RESID 84 (F): N 111.660 111.660 114.745 -3.085 RESID 84 (F): HA 4.690 4.690 4.578 0.112 RESID 84 (F): C 172.460 172.460 173.532 -1.072 RESID 84 (F): CA 56.500 56.500 56.898 -0.398 RESID 84 (F): CB 38.580 38.580 39.551 -0.971 RESID 84 (F): H 7.700 7.700 8.401 -0.701 RESID 85 (I): N 117.810 117.810 122.112 -4.302 RESID 85 (I): HA 4.310 4.310 4.101 0.209 RESID 85 (I): CA 59.340 59.340 60.833 -1.493 RESID 85 (I): CB 35.260 35.260 37.149 -1.889 RESID 85 (I): H 8.340 8.340 8.525 -0.185 RESID 86 (L): N 108.130 108.130 129.433 -21.303 RESID 86 (L): HA 4.980 4.980 5.024 -0.044 RESID 86 (L): CA 53.200 53.200 50.818 2.382 RESID 86 (L): CB 45.300 45.300 45.497 -0.197 RESID 86 (L): H 9.900 9.900 8.811 1.089 RESID 87 (P): HA 5.100 5.100 4.475 0.625 RESID 87 (P): C 175.340 175.340 175.844 -0.504 RESID 87 (P): CA 63.110 63.110 62.885 0.225 RESID 87 (P): CB 31.560 31.560 30.520 1.040 RESID 88 (I): N 126.000 126.000 126.054 -0.054 RESID 88 (I): HA 4.790 4.790 4.310 0.480 RESID 88 (I): C 176.100 176.100 175.132 0.968 RESID 88 (I): CA 60.560 60.560 60.532 0.028 RESID 88 (I): CB 42.000 42.000 39.848 2.152 RESID 88 (I): H 9.380 9.380 8.724 0.656 RESID 89 (E): N 123.900 123.900 124.916 -1.016 RESID 89 (E): HA 5.200 5.200 5.299 -0.099 RESID 89 (E): C 173.800 173.800 175.569 -1.769 RESID 89 (E): CA 53.970 53.970 54.359 -0.389 RESID 89 (E): CB 34.380 34.380 33.586 0.794 RESID 89 (E): H 9.320 9.320 8.916 0.404 RESID 90 (V): N 123.980 123.980 123.268 0.712 RESID 90 (V): HA 4.160 4.160 4.141 0.019 RESID 90 (V): C 174.800 174.800 174.534 0.266 RESID 90 (V): CA 61.990 61.990 61.136 0.854 RESID 90 (V): CB 32.490 32.490 33.185 -0.695 RESID 90 (V): H 8.630 8.630 8.654 -0.024 RESID 91 (Y): N 124.230 124.230 126.538 -2.308 RESID 91 (Y): HA 4.660 4.660 4.608 0.052 RESID 91 (Y): C 176.800 176.800 175.592 1.208 RESID 91 (Y): CA 56.700 56.700 57.241 -0.541 RESID 91 (Y): CB 40.240 40.240 38.867 1.373 RESID 91 (Y): H 8.640 8.640 9.044 -0.404 RESID 92 (F): N 121.200 121.200 122.417 -1.217 RESID 92 (F): HA 5.660 5.660 5.231 0.429 RESID 92 (F): CA 56.510 56.510 55.101 1.409 RESID 92 (F): CB 42.700 42.700 41.950 0.750 RESID 92 (F): H 8.750 8.750 8.850 -0.100 RESID 93 (K): N 123.450 123.450 123.317 0.133 RESID 93 (K): HA 4.600 4.600 4.598 0.002 RESID 93 (K): C 174.200 174.200 174.623 -0.423 RESID 93 (K): CA 55.180 55.180 55.791 -0.611 RESID 93 (K): CB 31.680 31.680 31.966 -0.286 RESID 93 (K): H 8.560 8.560 8.897 -0.337 RESID 94 (N): N 118.800 118.800 120.035 -1.235 RESID 94 (N): HA 4.440 4.440 4.739 -0.299 RESID 94 (N): CA 51.210 51.210 52.161 -0.951 RESID 94 (N): CB 39.800 39.800 40.311 -0.511 RESID 94 (N): H 7.820 7.820 7.848 -0.028 RESID 95 (K): HA 4.330 4.330 4.371 -0.041 RESID 95 (K): C 175.800 175.800 175.922 -0.122 RESID 95 (K): CA 56.210 56.210 56.086 0.124 RESID 95 (K): CB 33.010 33.010 33.188 -0.178 RESID 96 (E): N 118.330 118.330 120.840 -2.510 RESID 96 (E): HA 4.510 4.510 4.293 0.217 RESID 96 (E): C 173.200 173.200 175.707 -2.507 RESID 96 (E): CA 54.100 54.100 55.301 -1.201 RESID 96 (E): CB 31.470 31.470 29.128 2.342 RESID 96 (E): H 7.120 7.120 7.630 -0.510 RESID 97 (E): N 115.630 115.630 119.964 -4.334 RESID 97 (E): HA 4.430 4.430 4.178 0.252 RESID 97 (E): CA 54.860 54.860 55.751 -0.891 RESID 97 (E): CB 29.270 29.270 28.517 0.753 RESID 97 (E): H 8.060 8.060 8.269 -0.209 RESID 98 (P): HA 5.000 5.000 4.231 0.769 RESID 98 (P): C 175.900 175.900 176.290 -0.390 RESID 98 (P): CA 62.160 62.160 64.037 -1.877 RESID 98 (P): CB 34.000 34.000 32.139 1.861 RESID 99 (R): N 122.800 122.800 119.280 3.520 RESID 99 (R): HA 4.630 4.630 4.432 0.198 RESID 99 (R): C 175.800 175.800 176.141 -0.341 RESID 99 (R): CA 56.490 56.490 56.658 -0.168 RESID 99 (R): CB 30.410 30.410 30.617 -0.207 RESID 99 (R): H 8.602 8.602 8.650 -0.048 RESID 100 (K): N 113.220 113.220 116.913 -3.693 RESID 100 (K): HA 4.940 4.940 4.721 0.219 RESID 100 (K): C 174.100 174.100 174.467 -0.367 RESID 100 (K): CA 53.910 53.910 54.167 -0.257 RESID 100 (K): CB 34.720 34.720 35.893 -1.173 RESID 100 (K): H 7.650 7.650 7.285 0.365 RESID 101 (V): N 116.230 116.230 121.697 -5.467 RESID 101 (V): HA 4.270 4.270 4.162 0.108 RESID 101 (V): C 171.600 171.600 173.574 -1.974 RESID 101 (V): CA 60.260 60.260 59.303 0.957 RESID 101 (V): CB 35.180 35.180 34.998 0.182 RESID 101 (V): H 8.120 8.120 8.328 -0.208 RESID 102 (R): N 124.980 124.980 128.464 -3.484 RESID 102 (R): HA 5.160 5.160 4.893 0.267 RESID 102 (R): C 174.340 174.340 175.259 -0.919 RESID 102 (R): CA 53.750 53.750 54.775 -1.025 RESID 102 (R): CB 33.350 33.350 31.401 1.948 RESID 102 (R): H 7.930 7.930 8.317 -0.387 RESID 103 (F): N 124.590 124.590 127.107 -2.517 RESID 103 (F): HA 4.792 4.792 4.766 0.026 RESID 103 (F): C 174.280 174.280 174.930 -0.650 RESID 103 (F): CA 55.980 55.980 54.715 1.265 RESID 103 (F): CB 42.250 42.250 39.960 2.290 RESID 103 (F): H 9.390 9.390 9.172 0.218 RESID 104 (D): N 124.700 124.700 126.921 -2.221 RESID 104 (D): HA 4.799 4.799 4.724 0.075 RESID 104 (D): C 174.500 174.500 175.200 -0.700 RESID 104 (D): CA 54.390 54.390 54.867 -0.477 RESID 104 (D): CB 40.230 40.230 40.063 0.167 RESID 104 (D): H 9.010 9.010 9.074 -0.064 RESID 105 (Y): N 129.840 129.840 124.904 4.936 RESID 105 (Y): HA 4.100 4.100 4.507 -0.407 RESID 105 (Y): C 173.100 173.100 173.495 -0.395 RESID 105 (Y): CA 58.680 58.680 57.541 1.139 RESID 105 (Y): CB 41.850 41.850 40.634 1.216 RESID 105 (Y): H 8.140 8.140 8.247 -0.107 RESID 106 (D): N 126.800 126.800 127.713 -0.913 RESID 106 (D): HA 4.220 4.220 4.345 -0.125 RESID 106 (D): C 172.900 172.900 174.497 -1.597 RESID 106 (D): CA 53.510 53.510 53.781 -0.271 RESID 106 (D): CB 39.500 39.500 41.221 -1.721 RESID 106 (D): H 7.730 7.730 8.262 -0.532 RESID 107 (L): N 132.150 132.150 128.251 3.899 RESID 107 (L): HA 2.840 2.840 3.494 -0.654 RESID 107 (L): C 172.100 172.100 174.789 -2.689 RESID 107 (L): CA 53.700 53.700 53.690 0.010 RESID 107 (L): CB 39.240 39.240 40.944 -1.704 RESID 107 (L): H 7.770 7.770 7.769 0.001 RESID 108 (F): N 118.960 118.960 121.935 -2.975 RESID 108 (F): HA 4.690 4.690 4.941 -0.251 RESID 108 (F): C 174.300 174.300 173.556 0.744 RESID 108 (F): CA 54.690 54.690 55.275 -0.585 RESID 108 (F): CB 40.290 40.290 41.179 -0.889 RESID 108 (F): H 6.060 6.060 7.212 -1.152 RESID 109 (L): N 118.900 118.900 122.151 -3.251 RESID 109 (L): HA 4.400 4.400 4.812 -0.412 RESID 109 (L): CA 52.160 52.160 53.180 -1.020 RESID 109 (L): CB 43.080 43.080 44.730 -1.650 RESID 109 (L): H 8.388 8.388 8.321 0.067 RESID 111 (L): HA 4.440 4.440 4.447 -0.007 RESID 111 (L): C 177.300 177.300 176.953 0.347 RESID 111 (L): CA 54.220 54.220 54.771 -0.551 RESID 111 (L): CB 43.870 43.870 42.797 1.073 RESID 112 (E): N 120.660 120.660 123.213 -2.553 RESID 112 (E): HA 4.170 4.170 4.073 0.097 RESID 112 (E): CA 58.460 58.460 58.462 -0.002 RESID 112 (E): CB 29.690 29.690 29.973 -0.283 RESID 112 (E): H 8.780 8.780 8.740 0.040 RESID 113 (G): C 173.900 173.900 173.594 0.306 RESID 113 (G): CA 44.950 44.950 44.758 0.192 RESID 114 (H): N 120.890 120.890 120.548 0.342 RESID 114 (H): HA 4.906 4.906 5.018 -0.112 RESID 114 (H): CA 54.770 54.770 54.068 0.702 RESID 114 (H): CB 30.590 30.590 31.493 -0.903 RESID 114 (H): H 7.934 7.934 7.857 0.076 RESID 115 (P): HA 4.800 4.800 5.113 -0.313 RESID 115 (P): CA 62.090 62.090 60.839 1.251 RESID 115 (P): CB 30.680 30.680 32.115 -1.435 RESID 116 (P): C 176.600 176.600 175.505 1.095 RESID 116 (P): CB 32.300 32.300 32.210 0.090 RESID 117 (V): N 127.480 127.480 125.745 1.735 RESID 117 (V): HA 3.790 3.790 4.297 -0.507 RESID 117 (V): CA 62.700 62.700 61.932 0.768 RESID 117 (V): CB 33.200 33.200 33.400 -0.200 RESID 117 (V): H 8.890 8.890 7.896 0.994 RESID 118 (N): HA 4.990 4.990 4.984 0.006 RESID 118 (N): C 172.700 172.700 173.594 -0.894 RESID 118 (N): CA 53.360 53.360 53.400 -0.040 RESID 118 (N): CB 39.200 39.200 39.986 -0.786 RESID 119 (H): N 124.930 124.930 125.928 -0.998 RESID 119 (H): HA 4.820 4.820 5.072 -0.252 RESID 119 (H): C 173.500 173.500 172.808 0.692 RESID 119 (H): CA 56.970 56.970 55.113 1.857 RESID 119 (H): CB 34.670 34.670 34.058 0.612 RESID 119 (H): H 8.790 8.790 9.027 -0.237 RESID 120 (L): N 128.280 128.280 124.002 4.278 RESID 120 (L): HA 4.950 4.950 5.089 -0.139 RESID 120 (L): C 174.030 174.030 175.007 -0.977 RESID 120 (L): CA 54.440 54.440 53.730 0.710 RESID 120 (L): CB 46.600 46.600 46.370 0.230 RESID 120 (L): H 7.460 7.460 8.182 -0.722 RESID 121 (R): N 128.060 128.060 121.298 6.762 RESID 121 (R): HA 4.640 4.640 4.662 -0.022 RESID 121 (R): C 173.400 173.400 173.410 -0.010 RESID 121 (R): CA 54.360 54.360 54.620 -0.260 RESID 121 (R): CB 34.260 34.260 32.074 2.186 RESID 121 (R): H 9.860 9.860 9.130 0.730 RESID 122 (C): N 125.290 125.290 122.207 3.083 RESID 122 (C): HA 5.020 5.020 5.119 -0.099 RESID 122 (C): C 174.600 174.600 174.632 -0.032 RESID 122 (C): CA 58.290 58.290 57.107 1.183 RESID 122 (C): CB 28.030 28.030 29.756 -1.726 RESID 122 (C): H 8.835 8.835 8.663 0.172 RESID 123 (E): N 125.920 125.920 126.300 -0.380 RESID 123 (E): HA 4.680 4.680 4.545 0.135 RESID 123 (E): C 174.500 174.500 174.608 -0.108 RESID 123 (E): CA 54.420 54.420 54.720 -0.300 RESID 123 (E): CB 32.583 32.583 32.332 0.251 RESID 123 (E): H 8.970 8.970 9.086 -0.116 RESID 124 (K): N 121.837 121.837 123.281 -1.444 RESID 124 (K): HA 4.960 4.960 5.058 -0.098 RESID 124 (K): C 175.700 175.700 175.557 0.143 RESID 124 (K): CA 55.357 55.357 54.855 0.502 RESID 124 (K): CB 34.189 34.189 35.046 -0.857 RESID 124 (K): H 8.652 8.652 8.408 0.244 RESID 125 (L): N 127.000 127.000 128.576 -1.576 RESID 125 (L): HA 4.650 4.650 4.630 0.020 RESID 125 (L): C 175.110 175.110 175.286 -0.176 RESID 125 (L): CA 53.854 53.854 54.038 -0.184 RESID 125 (L): CB 44.267 44.267 44.328 -0.061 RESID 125 (L): H 9.175 9.175 9.293 -0.118 RESID 126 (T): N 117.779 117.779 119.448 -1.669 RESID 126 (T): HA 4.650 4.650 4.674 -0.024 RESID 126 (T): C 173.200 173.200 173.518 -0.318 RESID 126 (T): CA 62.036 62.036 61.346 0.690 RESID 126 (T): CB 70.284 70.284 69.430 0.854 RESID 126 (T): H 8.331 8.331 8.353 -0.022 RESID 127 (F): N 126.576 126.576 126.812 -0.236 RESID 127 (F): HA 4.590 4.590 4.652 -0.062 RESID 127 (F): C 174.860 174.860 174.676 0.184 RESID 127 (F): CA 56.864 56.864 56.755 0.109 RESID 127 (F): CB 39.000 39.000 39.751 -0.751 RESID 127 (F): H 9.051 9.051 9.035 0.016 RESID 128 (N): N 123.040 123.040 124.156 -1.116 RESID 128 (N): HA 4.620 4.620 4.611 0.009 RESID 128 (N): CA 54.480 54.480 53.954 0.526 RESID 128 (N): CB 39.460 39.460 38.938 0.522 RESID 128 (N): H 8.880 8.880 8.751 0.129 RESID 129 (N): HA 4.760 4.760 4.590 0.170 RESID 129 (N): CA 52.900 52.900 53.227 -0.327 RESID 129 (N): CB 38.730 38.730 38.313 0.417 RESID 130 (P): HA 4.790 4.790 4.669 0.121 RESID 130 (P): C 177.470 177.470 176.163 1.307 RESID 130 (P): CA 62.574 62.574 62.332 0.242 RESID 130 (P): CB 32.310 32.310 33.006 -0.696 RESID 131 (T): N 113.400 113.400 113.743 -0.343 RESID 131 (T): HA 4.300 4.300 4.211 0.089 RESID 131 (T): C 175.200 175.200 175.939 -0.739 RESID 131 (T): CA 62.200 62.200 62.627 -0.427 RESID 131 (T): CB 70.600 70.600 70.309 0.291 RESID 131 (T): H 8.950 8.950 8.223 0.727 RESID 132 (E): N 122.199 122.199 125.982 -3.783 RESID 132 (E): HA 4.010 4.010 4.030 -0.020 RESID 132 (E): C 178.700 178.700 178.325 0.375 RESID 132 (E): CA 60.294 60.294 60.117 0.176 RESID 132 (E): CB 29.161 29.161 29.724 -0.563 RESID 132 (E): H 8.932 8.932 9.023 -0.091 RESID 133 (D): N 116.324 116.324 119.910 -3.586 RESID 133 (D): HA 4.330 4.330 4.352 -0.022 RESID 133 (D): C 177.800 177.800 178.965 -1.165 RESID 133 (D): CA 57.546 57.546 57.749 -0.203 RESID 133 (D): CB 41.823 41.823 40.560 1.263 RESID 133 (D): H 8.490 8.490 8.184 0.306 RESID 134 (F): N 119.914 119.914 121.399 -1.485 RESID 134 (F): HA 4.610 4.610 4.313 0.297 RESID 134 (F): C 177.300 177.300 177.113 0.187 RESID 134 (F): CA 59.538 59.538 59.472 0.066 RESID 134 (F): CB 39.200 39.200 38.983 0.218 RESID 134 (F): H 7.787 7.787 7.477 0.310 RESID 135 (R): N 119.794 119.794 120.191 -0.397 RESID 135 (R): HA 3.350 3.350 3.577 -0.227 RESID 135 (R): C 177.370 177.370 178.169 -0.799 RESID 135 (R): CA 60.376 60.376 59.880 0.496 RESID 135 (R): CB 30.396 30.396 30.001 0.395 RESID 135 (R): H 9.087 9.087 8.307 0.780 RESID 136 (R): N 114.554 114.554 118.716 -4.162 RESID 136 (R): HA 3.820 3.820 3.919 -0.099 RESID 136 (R): C 178.950 178.950 178.644 0.306 RESID 136 (R): CA 59.800 59.800 59.764 0.036 RESID 136 (R): CB 30.217 30.217 30.056 0.161 RESID 136 (R): H 7.747 7.747 8.637 -0.890 RESID 137 (K): N 118.298 118.298 118.826 -0.528 RESID 137 (K): HA 3.900 3.900 4.042 -0.142 RESID 137 (K): C 177.980 177.980 179.026 -1.046 RESID 137 (K): CA 60.395 60.395 59.431 0.964 RESID 137 (K): CB 32.447 32.447 32.518 -0.071 RESID 137 (K): H 7.154 7.154 7.385 -0.231 RESID 138 (L): N 117.159 117.159 119.377 -2.218 RESID 138 (L): HA 3.420 3.420 3.794 -0.374 RESID 138 (L): C 179.100 179.100 178.639 0.461 RESID 138 (L): CA 57.231 57.231 57.319 -0.088 RESID 138 (L): CB 42.328 42.328 41.448 0.880 RESID 138 (L): H 7.709 7.709 7.823 -0.114 RESID 139 (L): N 115.158 115.158 116.631 -1.473 RESID 139 (L): HA 4.150 4.150 4.080 0.070 RESID 139 (L): C 177.600 177.600 178.751 -1.151 RESID 139 (L): CA 55.529 55.529 56.592 -1.063 RESID 139 (L): CB 41.744 41.744 41.925 -0.181 RESID 139 (L): H 7.507 7.507 8.226 -0.719 RESID 140 (K): N 120.256 120.256 118.111 2.145 RESID 140 (K): HA 4.110 4.110 4.009 0.101 RESID 140 (K): C 175.800 175.800 176.851 -1.051 RESID 140 (K): CA 57.052 57.052 57.639 -0.588 RESID 140 (K): CB 32.646 32.646 32.411 0.235 RESID 140 (K): H 7.304 7.304 7.538 -0.234 N HA C CA CB H RESID 5 (A): 1.396 -0.211 ----- 1.129 -0.685 0.639 RESID 6 (S): ----- -0.040 ----- 0.089 0.704 ----- RESID 7 (S): ----- -0.070 ----- -0.446 0.839 ----- RESID 8 (C): ----- 0.030 0.391 0.568 -1.706 ----- RESID 9 (A): -6.385 -0.147 0.786 0.872 1.117 -0.438 RESID 10 (V): -4.813 0.095 -1.152 -0.103 1.958 -0.163 RESID 11 (Q): -0.852 0.181 -0.087 -0.492 1.581 0.112 RESID 12 (V): 1.501 0.293 -0.240 0.704 1.523 0.000 RESID 13 (K): -2.985 -0.045 -0.563 0.405 0.872 -0.312 RESID 14 (L): -5.280 -0.466 -0.213 0.165 0.145 -0.180 RESID 15 (E): 0.914 0.035 -0.637 0.216 -1.899 0.072 RESID 16 (L): -1.148 -0.350 -1.459 0.692 1.586 -0.058 RESID 17 (G): -0.098 ----- -1.971 1.619 ----- -1.085 RESID 18 (H): -7.106 -0.243 -0.369 -0.850 1.669 -1.035 RESID 19 (R): -4.444 0.298 1.483 -0.535 -0.139 0.059 RESID 20 (A): -1.387 -0.104 0.740 1.124 0.690 -0.336 RESID 21 (Q): 0.679 0.284 ----- 0.185 -0.317 0.156 RESID 22 (V): ----- -0.876 0.995 3.047 -2.090 ----- RESID 23 (R): 0.629 -0.428 ----- 1.235 1.256 0.317 RESID 24 (K): ----- -0.154 0.922 1.207 -0.356 ----- RESID 25 (K): -2.629 0.189 ----- -0.374 1.258 0.282 RESID 26 (P): ----- 0.155 0.574 -0.015 -0.146 ----- RESID 27 (T): -3.499 0.299 0.380 0.176 1.462 0.233 RESID 28 (V): -1.312 0.082 1.005 0.088 -0.251 0.376 RESID 29 (E): -0.104 -0.264 0.406 1.941 -1.211 0.043 RESID 30 (G): -2.296 ----- 1.001 -0.774 ----- 0.078 RESID 31 (F): 0.340 -0.162 0.428 1.387 -3.761 0.121 RESID 32 (T): -4.329 -0.104 0.859 -0.199 0.485 -1.475 RESID 33 (H): 0.020 0.171 0.284 0.378 3.196 0.305 RESID 34 (D): -4.583 -0.019 -0.007 -0.866 -0.241 -0.210 RESID 35 (W): -1.340 0.183 1.602 -0.009 1.968 0.332 RESID 36 (M): -0.829 -0.179 -0.619 0.592 -1.542 0.382 RESID 37 (V): 5.555 0.104 -2.060 -1.212 1.284 0.302 RESID 38 (F): -1.604 0.609 -2.336 -0.729 -0.219 -0.706 RESID 39 (V): -4.081 -0.729 0.238 1.519 1.106 -0.788 RESID 40 (R): -0.505 0.092 -0.473 -0.791 0.621 1.369 RESID 41 (G): 1.330 ----- ----- 1.327 ----- 0.314 RESID 42 (P): ----- 0.129 0.450 -0.356 -0.340 ----- RESID 43 (E): -2.033 -0.152 0.089 -0.587 -0.696 0.320 RESID 44 (H): -1.752 0.033 0.297 0.674 -0.363 -0.261 RESID 45 (S): -1.731 -0.235 -0.650 1.540 1.517 0.088 RESID 46 (N): 0.478 0.452 0.504 -0.848 -0.586 0.995 RESID 47 (I): -1.037 0.616 -0.937 1.319 -1.613 -0.081 RESID 48 (Q): 2.206 0.162 -1.641 -0.074 -0.391 0.240 RESID 49 (H): -1.850 0.128 -0.145 0.090 0.899 -0.290 RESID 50 (F): -2.011 0.371 -0.475 -0.280 1.272 0.012 RESID 51 (V): 7.813 -0.516 -0.015 1.564 -2.014 -0.164 RESID 52 (E): 4.556 -0.620 -0.044 1.373 -1.231 0.470 RESID 53 (K): -5.354 -0.233 -2.265 0.384 -1.835 -0.216 RESID 54 (V): 2.773 0.141 -0.239 -0.434 -1.989 0.170 RESID 55 (V): 4.037 -0.508 -0.026 0.206 -2.845 0.235 RESID 56 (F): 2.184 -0.339 -0.370 -0.100 -1.571 0.081 RESID 57 (H): -0.099 -0.156 -0.235 0.164 1.179 0.219 RESID 58 (L): -1.127 -0.108 -2.534 0.470 -1.242 0.818 RESID 59 (H): 0.824 ----- -1.665 2.783 -0.339 -2.691 RESID 60 (E): -0.722 -0.162 -2.374 -0.431 -0.090 -0.863 RESID 61 (S): 2.805 -0.115 ----- 0.094 -0.152 0.106 RESID 62 (F): 2.512 -0.043 ----- 2.380 -0.452 0.524 RESID 63 (P): ----- -0.084 -0.084 -0.420 -0.183 ----- RESID 64 (R): -3.287 -0.004 ----- -0.503 0.013 0.162 RESID 65 (P): ----- -0.390 -1.249 1.706 -0.109 ----- RESID 66 (K): -0.839 -0.532 -0.458 0.388 -0.459 -0.202 RESID 67 (R): 0.122 0.113 -0.358 -0.188 -1.832 0.237 RESID 68 (V): 4.384 -0.599 1.446 2.310 -0.128 0.285 RESID 69 (C): 0.861 0.318 ----- 0.732 0.727 0.389 RESID 70 (K): 2.757 -0.019 -1.287 1.156 -0.388 0.342 RESID 71 (D): -3.162 0.225 ----- -0.712 2.502 0.086 RESID 72 (P): ----- -0.871 ----- -2.233 -1.115 ----- RESID 73 (P): ----- -0.048 -1.169 -2.639 2.760 ----- RESID 74 (Y): 0.696 0.381 -2.485 -2.247 -3.788 0.631 RESID 75 (K): 1.600 0.490 -0.697 -0.066 -0.768 -0.271 RESID 76 (V): -1.945 -0.252 -0.677 1.405 0.835 0.373 RESID 77 (E): -1.730 0.065 -0.630 -0.285 0.588 -0.408 RESID 78 (E): 2.528 -0.145 1.384 -0.166 3.026 -0.731 RESID 79 (S): -1.236 0.258 -0.647 1.057 0.642 -0.577 RESID 80 (G): -5.114 ----- 0.600 1.074 ----- -0.200 RESID 81 (Y): 1.282 0.307 -0.212 -1.539 1.489 0.681 RESID 82 (A): 0.027 -0.107 ----- 0.364 1.380 -0.126 RESID 83 (G): 0.651 ----- -1.210 0.481 ----- -0.069 RESID 84 (F): -3.085 0.112 -1.072 -0.398 -0.971 -0.701 RESID 85 (I): -4.302 0.209 ----- -1.493 -1.889 -0.185 RESID 86 (L): -21.303 -0.044 ----- 2.382 -0.197 1.089 RESID 87 (P): ----- 0.625 -0.504 0.225 1.040 ----- RESID 88 (I): -0.054 0.480 0.968 0.028 2.152 0.656 RESID 89 (E): -1.016 -0.099 -1.769 -0.389 0.794 0.404 RESID 90 (V): 0.712 0.019 0.266 0.854 -0.695 -0.024 RESID 91 (Y): -2.308 0.052 1.208 -0.541 1.373 -0.404 RESID 92 (F): -1.217 0.429 ----- 1.409 0.750 -0.100 RESID 93 (K): 0.133 0.002 -0.423 -0.611 -0.286 -0.337 RESID 94 (N): -1.235 -0.299 ----- -0.951 -0.511 -0.028 RESID 95 (K): ----- -0.041 -0.122 0.124 -0.178 ----- RESID 96 (E): -2.510 0.217 -2.507 -1.201 2.342 -0.510 RESID 97 (E): -4.334 0.252 ----- -0.891 0.753 -0.209 RESID 98 (P): ----- 0.769 -0.390 -1.877 1.861 ----- RESID 99 (R): 3.520 0.198 -0.341 -0.168 -0.207 -0.048 RESID 100 (K): -3.693 0.219 -0.367 -0.257 -1.173 0.365 RESID 101 (V): -5.467 0.108 -1.974 0.957 0.182 -0.208 RESID 102 (R): -3.484 0.267 -0.919 -1.025 1.948 -0.387 RESID 103 (F): -2.517 0.026 -0.650 1.265 2.290 0.218 RESID 104 (D): -2.221 0.075 -0.700 -0.477 0.167 -0.064 RESID 105 (Y): 4.936 -0.407 -0.395 1.139 1.216 -0.107 RESID 106 (D): -0.913 -0.125 -1.597 -0.271 -1.721 -0.532 RESID 107 (L): 3.899 -0.654 -2.689 0.010 -1.704 0.001 RESID 108 (F): -2.975 -0.251 0.744 -0.585 -0.889 -1.152 RESID 109 (L): -3.251 -0.412 ----- -1.020 -1.650 0.067 RESID 111 (L): ----- -0.007 0.347 -0.551 1.073 ----- RESID 112 (E): -2.553 0.097 ----- -0.002 -0.283 0.040 RESID 113 (G): ----- ----- 0.306 0.192 ----- ----- RESID 114 (H): 0.342 -0.112 ----- 0.702 -0.903 0.076 RESID 115 (P): ----- -0.313 ----- 1.251 -1.435 ----- RESID 116 (P): ----- ----- 1.095 ----- 0.090 ----- RESID 117 (V): 1.735 -0.507 ----- 0.768 -0.200 0.994 RESID 118 (N): ----- 0.006 -0.894 -0.040 -0.786 ----- RESID 119 (H): -0.998 -0.252 0.692 1.857 0.612 -0.237 RESID 120 (L): 4.278 -0.139 -0.977 0.710 0.230 -0.722 RESID 121 (R): 6.762 -0.022 -0.010 -0.260 2.186 0.730 RESID 122 (C): 3.083 -0.099 -0.032 1.183 -1.726 0.172 RESID 123 (E): -0.380 0.135 -0.108 -0.300 0.251 -0.116 RESID 124 (K): -1.444 -0.098 0.143 0.502 -0.857 0.244 RESID 125 (L): -1.576 0.020 -0.176 -0.184 -0.061 -0.118 RESID 126 (T): -1.669 -0.024 -0.318 0.690 0.854 -0.022 RESID 127 (F): -0.236 -0.062 0.184 0.109 -0.751 0.016 RESID 128 (N): -1.116 0.009 ----- 0.526 0.522 0.129 RESID 129 (N): ----- 0.170 ----- -0.327 0.417 ----- RESID 130 (P): ----- 0.121 1.307 0.242 -0.696 ----- RESID 131 (T): -0.343 0.089 -0.739 -0.427 0.291 0.727 RESID 132 (E): -3.783 -0.020 0.375 0.176 -0.563 -0.091 RESID 133 (D): -3.586 -0.022 -1.165 -0.203 1.263 0.306 RESID 134 (F): -1.485 0.297 0.187 0.066 0.218 0.310 RESID 135 (R): -0.397 -0.227 -0.799 0.496 0.395 0.780 RESID 136 (R): -4.162 -0.099 0.306 0.036 0.161 -0.890 RESID 137 (K): -0.528 -0.142 -1.046 0.964 -0.071 -0.231 RESID 138 (L): -2.218 -0.374 0.461 -0.088 0.880 -0.114 RESID 139 (L): -1.473 0.070 -1.151 -1.063 -0.181 -0.719 RESID 140 (K): 2.145 0.101 -1.051 -0.588 0.235 -0.234 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 114 Average Difference: 0.890 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 139 Average Difference: 0.037 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 110 Average Difference: 0.331 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 135 Average Difference: -0.191 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 130 Average Difference: -0.067 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 114 Average Difference: 0.019 +/- 0.536 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.760 0.040 RESID 4 (M): CA 55.350 55.350 54.708 0.642 RESID 4 (M): CB 32.880 32.880 33.481 -0.601 RESID 5 (A): N 125.230 125.230 126.677 -1.447 RESID 5 (A): HA 4.350 4.350 4.528 -0.178 RESID 5 (A): CA 52.430 52.430 51.688 0.742 RESID 5 (A): CB 19.370 19.370 19.758 -0.388 RESID 5 (A): H 8.320 8.320 8.513 -0.193 RESID 6 (S): HA 4.490 4.490 4.559 -0.069 RESID 6 (S): CA 58.200 58.200 57.684 0.516 RESID 6 (S): CB 63.700 63.700 64.334 -0.634 RESID 7 (S): HA 4.530 4.530 4.537 -0.007 RESID 7 (S): CA 58.200 58.200 58.608 -0.408 RESID 7 (S): CB 63.700 63.700 63.333 0.367 RESID 8 (C): HA 4.610 4.610 4.632 -0.022 RESID 8 (C): C 173.500 173.500 173.435 0.065 RESID 8 (C): CA 58.340 58.340 58.006 0.334 RESID 8 (C): CB 28.490 28.490 27.978 0.512 RESID 9 (A): N 124.700 124.700 129.339 -4.639 RESID 9 (A): HA 4.790 4.790 4.996 -0.206 RESID 9 (A): C 177.400 177.400 176.649 0.751 RESID 9 (A): CA 52.070 52.070 50.735 1.335 RESID 9 (A): CB 20.629 20.629 20.039 0.590 RESID 9 (A): H 7.960 7.960 8.669 -0.709 RESID 10 (V): N 120.124 120.124 124.604 -4.480 RESID 10 (V): HA 4.290 4.290 4.124 0.166 RESID 10 (V): C 173.900 173.900 175.124 -1.224 RESID 10 (V): CA 61.550 61.550 61.629 -0.079 RESID 10 (V): CB 34.900 34.900 32.468 2.432 RESID 10 (V): H 8.424 8.424 8.502 -0.078 RESID 11 (Q): N 125.818 125.818 126.762 -0.944 RESID 11 (Q): HA 5.560 5.560 5.402 0.158 RESID 11 (Q): C 175.400 175.400 175.177 0.223 RESID 11 (Q): CA 54.123 54.123 54.495 -0.372 RESID 11 (Q): CB 32.029 32.029 30.575 1.454 RESID 11 (Q): H 8.636 8.636 8.550 0.086 RESID 12 (V): N 119.106 119.106 119.109 -0.003 RESID 12 (V): HA 4.630 4.630 4.352 0.278 RESID 12 (V): C 173.800 173.800 174.557 -0.757 RESID 12 (V): CA 59.800 59.800 59.177 0.623 RESID 12 (V): CB 35.711 35.711 33.780 1.931 RESID 12 (V): H 8.827 8.827 8.975 -0.148 RESID 13 (K): N 121.700 121.700 126.149 -4.449 RESID 13 (K): HA 5.200 5.200 5.154 0.046 RESID 13 (K): C 175.030 175.030 175.533 -0.503 RESID 13 (K): CA 55.430 55.430 55.020 0.410 RESID 13 (K): CB 35.920 35.920 34.190 1.730 RESID 13 (K): H 8.234 8.234 8.596 -0.362 RESID 14 (L): N 119.100 119.100 126.701 -7.601 RESID 14 (L): HA 4.950 4.950 5.476 -0.526 RESID 14 (L): C 175.110 175.110 175.239 -0.129 RESID 14 (L): CA 53.357 53.357 53.463 -0.106 RESID 14 (L): CB 46.921 46.921 45.774 1.147 RESID 14 (L): H 8.840 8.840 8.416 0.424 RESID 15 (E): N 120.978 120.978 122.190 -1.212 RESID 15 (E): HA 4.990 4.990 4.925 0.065 RESID 15 (E): C 173.800 173.800 174.576 -0.776 RESID 15 (E): CA 55.428 55.428 54.678 0.750 RESID 15 (E): CB 31.826 31.826 33.378 -1.552 RESID 15 (E): H 9.181 9.181 9.230 -0.049 RESID 16 (L): N 124.438 124.438 125.842 -1.404 RESID 16 (L): HA 5.110 5.110 4.461 0.649 RESID 16 (L): C 174.700 174.700 175.404 -0.704 RESID 16 (L): CA 53.076 53.076 52.957 0.119 RESID 16 (L): CB 44.892 44.892 42.119 2.773 RESID 16 (L): H 8.891 8.891 8.790 0.101 RESID 17 (G): N 108.067 108.067 109.532 -1.465 RESID 17 (G): C 170.350 170.350 171.606 -1.256 RESID 17 (G): CA 46.984 46.984 44.620 2.364 RESID 17 (G): H 7.227 7.227 7.880 -0.653 RESID 18 (H): N 111.200 111.200 121.436 -10.236 RESID 18 (H): HA 5.620 5.620 5.840 -0.220 RESID 18 (H): C 172.400 172.400 172.778 -0.378 RESID 18 (H): CA 54.940 54.940 54.952 -0.012 RESID 18 (H): CB 34.160 34.160 33.259 0.901 RESID 18 (H): H 8.150 8.150 9.047 -0.897 RESID 19 (R): N 117.800 117.800 121.840 -4.040 RESID 19 (R): HA 5.100 5.100 4.816 0.284 RESID 19 (R): C 175.800 175.800 174.124 1.676 RESID 19 (R): CA 53.500 53.500 53.969 -0.469 RESID 19 (R): CB 34.650 34.650 35.199 -0.549 RESID 19 (R): H 9.010 9.010 9.015 -0.005 RESID 20 (A): N 120.390 120.390 122.141 -1.751 RESID 20 (A): HA 5.530 5.530 5.477 0.053 RESID 20 (A): C 175.800 175.800 175.056 0.744 RESID 20 (A): CA 52.190 52.190 50.929 1.261 RESID 20 (A): CB 23.750 23.750 22.925 0.825 RESID 20 (A): H 8.070 8.070 8.295 -0.225 RESID 21 (Q): N 121.790 121.790 121.091 0.699 RESID 21 (Q): HA 5.230 5.230 5.175 0.055 RESID 21 (Q): CA 54.330 54.330 53.889 0.441 RESID 21 (Q): CB 32.900 32.900 33.290 -0.390 RESID 21 (Q): H 9.240 9.240 9.299 -0.059 RESID 22 (V): HA 3.630 3.630 4.450 -0.820 RESID 22 (V): C 176.500 176.500 175.407 1.093 RESID 22 (V): CA 63.030 63.030 59.945 3.085 RESID 22 (V): CB 31.600 31.600 33.632 -2.032 RESID 23 (R): N 127.840 127.840 127.198 0.642 RESID 23 (R): HA 4.130 4.130 4.469 -0.339 RESID 23 (R): CA 56.600 56.600 55.497 1.103 RESID 23 (R): CB 32.150 32.150 30.860 1.290 RESID 23 (R): H 8.720 8.720 8.148 0.572 RESID 24 (K): HA 4.040 4.040 4.097 -0.057 RESID 24 (K): C 176.960 176.960 176.144 0.816 RESID 24 (K): CA 58.800 58.800 57.778 1.022 RESID 24 (K): CB 32.060 32.060 32.485 -0.425 RESID 25 (K): N 115.870 115.870 118.009 -2.139 RESID 25 (K): HA 4.830 4.830 4.578 0.252 RESID 25 (K): CA 52.960 52.960 53.547 -0.587 RESID 25 (K): CB 35.080 35.080 34.449 0.631 RESID 25 (K): H 7.720 7.720 7.540 0.180 RESID 26 (P): HA 4.830 4.830 4.722 0.108 RESID 26 (P): C 177.400 177.400 177.007 0.393 RESID 26 (P): CA 62.650 62.650 62.669 -0.019 RESID 26 (P): CB 32.390 32.390 32.352 0.038 RESID 27 (T): N 111.270 111.270 114.739 -3.469 RESID 27 (T): HA 4.530 4.530 4.230 0.300 RESID 27 (T): C 177.300 177.300 176.900 0.400 RESID 27 (T): CA 61.300 61.300 61.039 0.261 RESID 27 (T): CB 71.460 71.460 69.989 1.471 RESID 27 (T): H 8.380 8.380 8.069 0.311 RESID 28 (V): N 121.170 121.170 122.563 -1.393 RESID 28 (V): HA 3.883 3.883 3.813 0.070 RESID 28 (V): C 177.030 177.030 176.019 1.011 RESID 28 (V): CA 65.200 65.200 65.094 0.106 RESID 28 (V): CB 31.400 31.400 31.655 -0.255 RESID 28 (V): H 8.910 8.910 8.532 0.378 RESID 29 (E): N 116.800 116.800 116.933 -0.133 RESID 29 (E): HA 3.920 3.920 4.189 -0.269 RESID 29 (E): C 176.200 176.200 175.854 0.346 RESID 29 (E): CA 57.250 57.250 55.324 1.926 RESID 29 (E): CB 28.170 28.170 29.378 -1.208 RESID 29 (E): H 7.990 7.990 7.926 0.064 RESID 30 (G): N 105.500 105.500 107.831 -2.331 RESID 30 (G): C 174.900 174.900 173.967 0.933 RESID 30 (G): CA 44.460 44.460 45.231 -0.771 RESID 30 (G): H 7.950 7.950 7.855 0.095 RESID 31 (F): N 119.300 119.300 118.989 0.311 RESID 31 (F): HA 4.760 4.760 4.904 -0.144 RESID 31 (F): C 176.400 176.400 175.902 0.498 RESID 31 (F): CA 55.900 55.900 54.609 1.291 RESID 31 (F): CB 35.500 35.500 39.167 -3.667 RESID 31 (F): H 7.520 7.520 7.387 0.133 RESID 32 (T): N 112.300 112.300 116.323 -4.023 RESID 32 (T): HA 4.330 4.330 4.431 -0.101 RESID 32 (T): C 175.200 175.200 174.410 0.790 RESID 32 (T): CA 62.780 62.780 62.907 -0.127 RESID 32 (T): CB 70.350 70.350 69.921 0.429 RESID 32 (T): H 7.770 7.770 9.112 -1.342 RESID 33 (H): N 121.900 121.900 121.997 -0.097 RESID 33 (H): HA 5.500 5.500 5.275 0.225 RESID 33 (H): C 173.880 173.880 173.635 0.245 RESID 33 (H): CA 56.780 56.780 56.756 0.024 RESID 33 (H): CB 35.640 35.640 32.101 3.539 RESID 33 (H): H 9.110 9.110 8.803 0.307 RESID 34 (D): N 120.300 120.300 124.688 -4.388 RESID 34 (D): HA 5.400 5.400 5.526 -0.126 RESID 34 (D): C 175.100 175.100 175.029 0.071 RESID 34 (D): CA 53.310 53.310 53.763 -0.453 RESID 34 (D): CB 43.100 43.100 43.634 -0.534 RESID 34 (D): H 8.810 8.810 9.087 -0.277 RESID 35 (W): N 119.800 119.800 121.036 -1.236 RESID 35 (W): HA 5.730 5.730 5.495 0.235 RESID 35 (W): C 174.900 174.900 173.380 1.520 RESID 35 (W): CA 54.900 54.900 54.909 -0.009 RESID 35 (W): CB 35.070 35.070 33.056 2.014 RESID 35 (W): H 9.250 9.250 8.841 0.409 RESID 36 (M): N 120.980 120.980 121.545 -0.565 RESID 36 (M): HA 5.750 5.750 5.847 -0.097 RESID 36 (M): C 173.700 173.700 174.232 -0.532 RESID 36 (M): CA 54.830 54.830 54.361 0.469 RESID 36 (M): CB 35.220 35.220 36.839 -1.619 RESID 36 (M): H 9.080 9.080 9.182 -0.102 RESID 37 (V): N 126.220 126.220 121.820 4.400 RESID 37 (V): HA 5.310 5.310 5.392 -0.082 RESID 37 (V): C 172.300 172.300 174.516 -2.216 RESID 37 (V): CA 58.540 58.540 59.952 -1.412 RESID 37 (V): CB 35.070 35.070 33.684 1.386 RESID 37 (V): H 9.080 9.080 8.985 0.095 RESID 38 (F): N 120.640 120.640 121.963 -1.323 RESID 38 (F): HA 5.970 5.970 5.942 0.028 RESID 38 (F): C 172.960 172.960 173.991 -1.031 RESID 38 (F): CA 56.130 56.130 55.375 0.755 RESID 38 (F): CB 43.000 43.000 42.548 0.452 RESID 38 (F): H 8.320 8.320 8.961 -0.641 RESID 39 (V): N 116.500 116.500 119.484 -2.984 RESID 39 (V): HA 5.010 5.010 5.565 -0.555 RESID 39 (V): C 174.700 174.700 175.044 -0.344 RESID 39 (V): CA 61.640 61.640 59.888 1.752 RESID 39 (V): CB 35.400 35.400 34.031 1.369 RESID 39 (V): H 8.580 8.580 8.597 -0.017 RESID 40 (R): N 124.100 124.100 122.784 1.316 RESID 40 (R): HA 5.080 5.080 4.910 0.170 RESID 40 (R): C 173.800 173.800 174.286 -0.486 RESID 40 (R): CA 54.930 54.930 56.026 -1.096 RESID 40 (R): CB 33.580 33.580 32.420 1.160 RESID 40 (R): H 9.880 9.880 8.535 1.345 RESID 41 (G): N 107.640 107.640 106.575 1.065 RESID 41 (G): CA 43.970 43.970 42.673 1.297 RESID 41 (G): H 8.910 8.910 8.627 0.283 RESID 42 (P): HA 4.490 4.490 4.408 0.082 RESID 42 (P): C 177.300 177.300 176.823 0.477 RESID 42 (P): CA 62.440 62.440 62.652 -0.212 RESID 42 (P): CB 32.110 32.110 32.435 -0.325 RESID 43 (E): N 121.050 121.050 122.191 -1.141 RESID 43 (E): HA 3.790 3.790 3.939 -0.149 RESID 43 (E): C 176.110 176.110 176.120 -0.010 RESID 43 (E): CA 57.850 57.850 58.316 -0.466 RESID 43 (E): CB 27.850 27.850 28.326 -0.476 RESID 43 (E): H 9.060 9.060 8.729 0.331 RESID 44 (H): N 114.100 114.100 115.713 -1.613 RESID 44 (H): HA 4.351 4.351 4.292 0.059 RESID 44 (H): C 175.170 175.170 175.065 0.105 RESID 44 (H): CA 57.650 57.650 57.237 0.413 RESID 44 (H): CB 28.370 28.370 28.840 -0.469 RESID 44 (H): H 8.420 8.420 8.636 -0.216 RESID 45 (S): N 115.540 115.540 118.201 -2.661 RESID 45 (S): HA 4.560 4.560 4.607 -0.047 RESID 45 (S): C 173.700 173.700 173.939 -0.239 RESID 45 (S): CA 58.710 58.710 57.808 0.902 RESID 45 (S): CB 65.040 65.040 63.395 1.645 RESID 45 (S): H 7.870 7.870 7.873 -0.003 RESID 46 (N): N 123.900 123.900 124.359 -0.459 RESID 46 (N): HA 5.120 5.120 4.910 0.210 RESID 46 (N): C 176.300 176.300 176.004 0.296 RESID 46 (N): CA 52.690 52.690 52.771 -0.081 RESID 46 (N): CB 38.730 38.730 40.419 -1.689 RESID 46 (N): H 9.480 9.480 8.402 1.078 RESID 47 (I): N 115.240 115.240 121.905 -6.665 RESID 47 (I): HA 3.940 3.940 3.166 0.774 RESID 47 (I): C 176.000 176.000 176.770 -0.770 RESID 47 (I): CA 63.200 63.200 63.150 0.050 RESID 47 (I): CB 36.700 36.700 38.107 -1.407 RESID 47 (I): H 8.170 8.170 8.623 -0.453 RESID 48 (Q): N 123.200 123.200 119.666 3.534 RESID 48 (Q): HA 4.280 4.280 4.144 0.136 RESID 48 (Q): C 175.670 175.670 176.198 -0.528 RESID 48 (Q): CA 57.900 57.900 57.875 0.025 RESID 48 (Q): CB 26.990 26.990 27.482 -0.492 RESID 48 (Q): H 8.850 8.850 8.592 0.258 RESID 49 (H): N 115.400 115.400 115.811 -0.411 RESID 49 (H): HA 4.570 4.570 4.437 0.133 RESID 49 (H): C 176.380 176.380 176.815 -0.435 RESID 49 (H): CA 58.750 58.750 58.395 0.355 RESID 49 (H): CB 31.620 31.620 30.807 0.813 RESID 49 (H): H 7.400 7.400 7.462 -0.062 RESID 50 (F): N 109.800 109.800 112.694 -2.894 RESID 50 (F): HA 5.230 5.230 4.902 0.328 RESID 50 (F): C 173.800 173.800 174.346 -0.546 RESID 50 (F): CA 56.660 56.660 56.832 -0.172 RESID 50 (F): CB 41.000 41.000 39.539 1.461 RESID 50 (F): H 7.570 7.570 7.448 0.122 RESID 51 (V): N 127.810 127.810 120.008 7.802 RESID 51 (V): HA 4.370 4.370 4.890 -0.520 RESID 51 (V): C 174.500 174.500 174.490 0.010 RESID 51 (V): CA 63.000 63.000 61.383 1.617 RESID 51 (V): CB 33.280 33.280 35.199 -1.919 RESID 51 (V): H 7.810 7.810 8.045 -0.235 RESID 52 (E): N 130.700 130.700 126.459 4.241 RESID 52 (E): HA 3.980 3.980 4.598 -0.618 RESID 52 (E): C 175.400 175.400 175.316 0.084 RESID 52 (E): CA 58.100 58.100 56.832 1.268 RESID 52 (E): CB 31.580 31.580 32.833 -1.253 RESID 52 (E): H 9.380 9.380 9.082 0.298 RESID 53 (K): N 109.200 109.200 115.003 -5.803 RESID 53 (K): HA 4.800 4.800 5.147 -0.347 RESID 53 (K): C 172.300 172.300 174.511 -2.211 RESID 53 (K): CA 54.840 54.840 54.408 0.432 RESID 53 (K): CB 34.250 34.250 36.298 -2.049 RESID 53 (K): H 7.190 7.190 7.391 -0.201 RESID 54 (V): N 120.380 120.380 118.486 1.894 RESID 54 (V): HA 4.770 4.770 4.864 -0.094 RESID 54 (V): C 173.600 173.600 173.973 -0.373 RESID 54 (V): CA 61.040 61.040 61.181 -0.141 RESID 54 (V): CB 34.700 34.700 36.644 -1.944 RESID 54 (V): H 8.450 8.450 8.854 -0.404 RESID 55 (V): N 126.920 126.920 123.058 3.862 RESID 55 (V): HA 4.700 4.700 4.971 -0.271 RESID 55 (V): C 173.800 173.800 173.824 -0.024 RESID 55 (V): CA 60.870 60.870 60.779 0.091 RESID 55 (V): CB 34.100 34.100 36.951 -2.851 RESID 55 (V): H 9.260 9.260 9.075 0.185 RESID 56 (F): N 126.130 126.130 124.131 1.999 RESID 56 (F): HA 4.690 4.690 5.003 -0.313 RESID 56 (F): C 174.000 174.000 174.439 -0.439 RESID 56 (F): CA 56.580 56.580 56.781 -0.201 RESID 56 (F): CB 40.890 40.890 41.943 -1.053 RESID 56 (F): H 9.290 9.290 8.758 0.532 RESID 57 (H): N 124.180 124.180 124.816 -0.636 RESID 57 (H): HA 4.800 4.800 4.870 -0.070 RESID 57 (H): C 174.700 174.700 175.217 -0.517 RESID 57 (H): CA 55.320 55.320 55.315 0.005 RESID 57 (H): CB 30.100 30.100 28.305 1.795 RESID 57 (H): H 8.690 8.690 8.550 0.140 RESID 58 (L): N 122.050 122.050 123.202 -1.152 RESID 58 (L): HA 4.240 4.240 4.369 -0.129 RESID 58 (L): C 174.400 174.400 177.026 -2.626 RESID 58 (L): CA 55.410 55.410 54.804 0.606 RESID 58 (L): CB 41.160 41.160 42.373 -1.213 RESID 58 (L): H 9.050 9.050 7.878 1.171 RESID 59 (H): N 118.510 118.510 117.883 0.627 RESID 59 (H): C 175.300 175.300 176.579 -1.279 RESID 59 (H): CA 59.110 59.110 56.443 2.667 RESID 59 (H): CB 30.930 30.930 30.419 0.511 RESID 59 (H): H 5.160 5.160 7.797 -2.637 RESID 60 (E): N 122.190 122.190 126.285 -4.095 RESID 60 (E): HA 3.960 3.960 4.008 -0.048 RESID 60 (E): C 175.130 175.130 176.614 -1.484 RESID 60 (E): CA 59.010 59.010 59.249 -0.239 RESID 60 (E): CB 28.820 28.820 29.038 -0.218 RESID 60 (E): H 7.960 7.960 8.543 -0.583 RESID 61 (S): N 116.940 116.940 113.187 3.753 RESID 61 (S): HA 4.200 4.200 4.353 -0.152 RESID 61 (S): CA 60.010 60.010 59.905 0.105 RESID 61 (S): CB 63.140 63.140 63.345 -0.205 RESID 61 (S): H 8.540 8.540 8.289 0.251 RESID 62 (F): N 123.700 123.700 122.420 1.280 RESID 62 (F): HA 4.550 4.550 4.639 -0.089 RESID 62 (F): CA 57.940 57.940 55.442 2.498 RESID 62 (F): CB 38.400 38.400 39.148 -0.748 RESID 62 (F): H 8.640 8.640 8.161 0.479 RESID 63 (P): HA 4.410 4.410 4.514 -0.104 RESID 63 (P): C 176.400 176.400 176.441 -0.041 RESID 63 (P): CA 62.600 62.600 63.148 -0.548 RESID 63 (P): CB 31.860 31.860 32.057 -0.197 RESID 64 (R): N 116.840 116.840 120.130 -3.290 RESID 64 (R): HA 4.100 4.100 4.079 0.021 RESID 64 (R): CA 55.610 55.610 56.215 -0.605 RESID 64 (R): CB 28.830 28.830 28.369 0.461 RESID 64 (R): H 8.890 8.890 8.794 0.096 RESID 65 (P): HA 3.990 3.990 4.366 -0.376 RESID 65 (P): C 175.800 175.800 177.305 -1.505 RESID 65 (P): CA 65.810 65.810 64.001 1.808 RESID 65 (P): CB 31.880 31.880 31.925 -0.045 RESID 66 (K): N 119.035 119.035 120.279 -1.244 RESID 66 (K): HA 4.610 4.610 4.919 -0.309 RESID 66 (K): C 175.400 175.400 175.820 -0.420 RESID 66 (K): CA 55.453 55.453 55.764 -0.311 RESID 66 (K): CB 31.730 31.730 31.896 -0.167 RESID 66 (K): H 7.630 7.630 7.887 -0.257 RESID 67 (R): N 127.394 127.394 128.002 -0.608 RESID 67 (R): HA 4.740 4.740 4.621 0.119 RESID 67 (R): C 174.500 174.500 174.918 -0.418 RESID 67 (R): CA 52.800 52.800 52.638 0.162 RESID 67 (R): CB 29.714 29.714 30.429 -0.715 RESID 67 (R): H 8.855 8.855 8.737 0.118 RESID 68 (V): N 124.388 124.388 121.088 3.300 RESID 68 (V): HA 4.580 4.580 5.093 -0.513 RESID 68 (V): C 176.850 176.850 175.522 1.328 RESID 68 (V): CA 62.073 62.073 59.410 2.663 RESID 68 (V): CB 33.604 33.604 33.619 -0.015 RESID 68 (V): H 8.681 8.681 8.411 0.270 RESID 69 (C): N 127.080 127.080 125.341 1.739 RESID 69 (C): HA 5.070 5.070 4.822 0.248 RESID 69 (C): CA 58.346 58.346 57.468 0.878 RESID 69 (C): CB 30.770 30.770 30.754 0.016 RESID 69 (C): H 9.455 9.455 9.171 0.284 RESID 70 (K): N 125.480 125.480 127.920 -2.440 RESID 70 (K): HA 4.490 4.490 4.580 -0.090 RESID 70 (K): C 174.300 174.300 175.530 -1.230 RESID 70 (K): CA 57.760 57.760 55.616 2.144 RESID 70 (K): CB 33.170 33.170 32.649 0.521 RESID 70 (K): H 9.050 9.050 8.699 0.351 RESID 71 (D): N 116.940 116.940 120.050 -3.110 RESID 71 (D): HA 5.100 5.100 4.859 0.241 RESID 71 (D): CA 51.080 51.080 51.373 -0.293 RESID 71 (D): CB 43.380 43.380 41.086 2.294 RESID 71 (D): H 7.620 7.620 7.614 0.006 RESID 72 (P): HA 3.260 3.260 4.150 -0.890 RESID 72 (P): CA 60.650 60.650 62.990 -2.340 RESID 72 (P): CB 30.040 30.040 30.611 -0.571 RESID 73 (P): HA 4.100 4.100 4.081 0.019 RESID 73 (P): C 174.700 174.700 175.965 -1.265 RESID 73 (P): CA 61.690 61.690 64.355 -2.665 RESID 73 (P): CB 34.040 34.040 31.347 2.693 RESID 74 (Y): N 125.400 125.400 125.197 0.203 RESID 74 (Y): HA 4.850 4.850 4.620 0.230 RESID 74 (Y): C 172.900 172.900 175.388 -2.488 RESID 74 (Y): CA 55.670 55.670 58.132 -2.462 RESID 74 (Y): CB 35.400 35.400 39.284 -3.884 RESID 74 (Y): H 8.960 8.960 8.299 0.661 RESID 75 (K): N 121.400 121.400 119.369 2.031 RESID 75 (K): HA 5.590 5.590 5.311 0.279 RESID 75 (K): C 173.800 173.800 174.518 -0.718 RESID 75 (K): CA 54.650 54.650 54.797 -0.147 RESID 75 (K): CB 35.890 35.890 36.836 -0.946 RESID 75 (K): H 7.670 7.670 8.278 -0.608 RESID 76 (V): N 119.800 119.800 121.468 -1.668 RESID 76 (V): HA 3.890 3.890 4.211 -0.321 RESID 76 (V): C 173.900 173.900 174.296 -0.396 RESID 76 (V): CA 61.730 61.730 60.781 0.949 RESID 76 (V): CB 35.540 35.540 34.988 0.552 RESID 76 (V): H 8.180 8.180 8.037 0.143 RESID 77 (E): N 126.190 126.190 127.779 -1.589 RESID 77 (E): HA 4.950 4.950 5.056 -0.106 RESID 77 (E): C 174.700 174.700 175.359 -0.659 RESID 77 (E): CA 54.940 54.940 55.061 -0.121 RESID 77 (E): CB 31.550 31.550 31.539 0.011 RESID 77 (E): H 8.270 8.270 8.671 -0.401 RESID 78 (E): N 126.180 126.180 123.686 2.494 RESID 78 (E): HA 4.450 4.450 4.619 -0.169 RESID 78 (E): C 175.400 175.400 174.035 1.365 RESID 78 (E): CA 54.042 54.042 53.970 0.072 RESID 78 (E): CB 37.100 37.100 33.829 3.271 RESID 78 (E): H 7.870 7.870 8.246 -0.376 RESID 79 (S): N 112.109 112.109 113.162 -1.053 RESID 79 (S): HA 5.560 5.560 5.361 0.199 RESID 79 (S): C 172.490 172.490 173.187 -0.697 RESID 79 (S): CA 57.754 57.754 56.585 1.169 RESID 79 (S): CB 65.861 65.861 65.327 0.534 RESID 79 (S): H 7.714 7.714 8.317 -0.603 RESID 80 (G): N 106.048 106.048 110.901 -4.853 RESID 80 (G): C 172.630 172.630 171.834 0.796 RESID 80 (G): CA 46.570 46.570 45.717 0.853 RESID 80 (G): H 8.828 8.828 8.948 -0.120 RESID 81 (Y): N 115.280 115.280 114.415 0.865 RESID 81 (Y): HA 5.680 5.680 5.288 0.392 RESID 81 (Y): C 174.100 174.100 173.982 0.118 RESID 81 (Y): CA 55.500 55.500 57.029 -1.530 RESID 81 (Y): CB 41.340 41.340 39.436 1.904 RESID 81 (Y): H 8.770 8.770 8.123 0.647 RESID 82 (A): N 122.350 122.350 122.535 -0.185 RESID 82 (A): HA 4.400 4.400 4.541 -0.141 RESID 82 (A): CA 52.040 52.040 51.650 0.390 RESID 82 (A): CB 22.400 22.400 21.086 1.314 RESID 82 (A): H 7.160 7.160 7.341 -0.181 RESID 83 (G): N 107.100 107.100 106.447 0.653 RESID 83 (G): C 172.500 172.500 173.557 -1.057 RESID 83 (G): CA 44.610 44.610 44.027 0.583 RESID 83 (G): H 8.220 8.220 8.227 -0.007 RESID 84 (F): N 111.660 111.660 115.013 -3.353 RESID 84 (F): HA 4.690 4.690 4.552 0.138 RESID 84 (F): C 172.460 172.460 173.525 -1.065 RESID 84 (F): CA 56.500 56.500 56.653 -0.152 RESID 84 (F): CB 38.580 38.580 39.580 -1.000 RESID 84 (F): H 7.700 7.700 8.178 -0.478 RESID 85 (I): N 117.810 117.810 121.561 -3.751 RESID 85 (I): HA 4.310 4.310 4.044 0.266 RESID 85 (I): CA 59.340 59.340 61.074 -1.734 RESID 85 (I): CB 35.260 35.260 37.011 -1.751 RESID 85 (I): H 8.340 8.340 8.645 -0.305 RESID 86 (L): N 108.130 108.130 129.779 -21.649 RESID 86 (L): HA 4.980 4.980 5.036 -0.056 RESID 86 (L): CA 53.200 53.200 51.158 2.042 RESID 86 (L): CB 45.300 45.300 45.472 -0.172 RESID 86 (L): H 9.900 9.900 8.699 1.201 RESID 87 (P): HA 5.100 5.100 4.525 0.575 RESID 87 (P): C 175.340 175.340 175.785 -0.445 RESID 87 (P): CA 63.110 63.110 62.649 0.461 RESID 87 (P): CB 31.560 31.560 30.431 1.129 RESID 88 (I): N 126.000 126.000 126.381 -0.381 RESID 88 (I): HA 4.790 4.790 4.234 0.556 RESID 88 (I): C 176.100 176.100 175.103 0.997 RESID 88 (I): CA 60.560 60.560 60.775 -0.215 RESID 88 (I): CB 42.000 42.000 39.395 2.605 RESID 88 (I): H 9.380 9.380 8.479 0.901 RESID 89 (E): N 123.900 123.900 126.261 -2.361 RESID 89 (E): HA 5.200 5.200 5.168 0.032 RESID 89 (E): C 173.800 173.800 175.423 -1.623 RESID 89 (E): CA 53.970 53.970 54.496 -0.526 RESID 89 (E): CB 34.380 34.380 33.308 1.072 RESID 89 (E): H 9.320 9.320 8.995 0.325 RESID 90 (V): N 123.980 123.980 123.698 0.282 RESID 90 (V): HA 4.160 4.160 4.190 -0.030 RESID 90 (V): C 174.800 174.800 174.714 0.086 RESID 90 (V): CA 61.990 61.990 61.299 0.691 RESID 90 (V): CB 32.490 32.490 31.914 0.576 RESID 90 (V): H 8.630 8.630 8.421 0.209 RESID 91 (Y): N 124.230 124.230 127.465 -3.235 RESID 91 (Y): HA 4.660 4.660 4.252 0.408 RESID 91 (Y): C 176.800 176.800 175.505 1.295 RESID 91 (Y): CA 56.700 56.700 58.194 -1.494 RESID 91 (Y): CB 40.240 40.240 38.656 1.584 RESID 91 (Y): H 8.640 8.640 9.131 -0.491 RESID 92 (F): N 121.200 121.200 122.249 -1.049 RESID 92 (F): HA 5.660 5.660 5.234 0.426 RESID 92 (F): CA 56.510 56.510 55.113 1.397 RESID 92 (F): CB 42.700 42.700 41.702 0.998 RESID 92 (F): H 8.750 8.750 8.852 -0.102 RESID 93 (K): N 123.450 123.450 122.304 1.146 RESID 93 (K): HA 4.600 4.600 4.555 0.045 RESID 93 (K): C 174.200 174.200 174.734 -0.534 RESID 93 (K): CA 55.180 55.180 55.935 -0.755 RESID 93 (K): CB 31.680 31.680 32.381 -0.701 RESID 93 (K): H 8.560 8.560 8.876 -0.316 RESID 94 (N): N 118.800 118.800 120.199 -1.399 RESID 94 (N): HA 4.440 4.440 4.679 -0.239 RESID 94 (N): CA 51.210 51.210 52.471 -1.261 RESID 94 (N): CB 39.800 39.800 41.147 -1.347 RESID 94 (N): H 7.820 7.820 7.983 -0.163 RESID 95 (K): HA 4.330 4.330 4.351 -0.021 RESID 95 (K): C 175.800 175.800 175.998 -0.198 RESID 95 (K): CA 56.210 56.210 56.308 -0.098 RESID 95 (K): CB 33.010 33.010 33.520 -0.510 RESID 96 (E): N 118.330 118.330 120.407 -2.077 RESID 96 (E): HA 4.510 4.510 4.384 0.126 RESID 96 (E): C 173.200 173.200 176.486 -3.286 RESID 96 (E): CA 54.100 54.100 55.026 -0.926 RESID 96 (E): CB 31.470 31.470 29.195 2.275 RESID 96 (E): H 7.120 7.120 8.016 -0.896 RESID 97 (E): N 115.630 115.630 119.718 -4.088 RESID 97 (E): HA 4.430 4.430 4.156 0.274 RESID 97 (E): CA 54.860 54.860 56.383 -1.523 RESID 97 (E): CB 29.270 29.270 28.449 0.821 RESID 97 (E): H 8.060 8.060 8.486 -0.426 RESID 98 (P): HA 5.000 5.000 4.265 0.735 RESID 98 (P): C 175.900 175.900 176.164 -0.264 RESID 98 (P): CA 62.160 62.160 64.024 -1.864 RESID 98 (P): CB 34.000 34.000 32.007 1.993 RESID 99 (R): N 122.800 122.800 120.303 2.497 RESID 99 (R): HA 4.630 4.630 4.378 0.252 RESID 99 (R): C 175.800 175.800 175.693 0.107 RESID 99 (R): CA 56.490 56.490 56.385 0.105 RESID 99 (R): CB 30.410 30.410 30.535 -0.125 RESID 99 (R): H 8.602 8.602 8.729 -0.127 RESID 100 (K): N 113.220 113.220 115.960 -2.740 RESID 100 (K): HA 4.940 4.940 4.272 0.668 RESID 100 (K): C 174.100 174.100 174.296 -0.196 RESID 100 (K): CA 53.910 53.910 54.230 -0.320 RESID 100 (K): CB 34.720 34.720 35.729 -1.009 RESID 100 (K): H 7.650 7.650 7.343 0.307 RESID 101 (V): N 116.230 116.230 120.500 -4.270 RESID 101 (V): HA 4.270 4.270 4.119 0.151 RESID 101 (V): C 171.600 171.600 173.567 -1.967 RESID 101 (V): CA 60.260 60.260 59.533 0.727 RESID 101 (V): CB 35.180 35.180 35.399 -0.219 RESID 101 (V): H 8.120 8.120 7.749 0.371 RESID 102 (R): N 124.980 124.980 127.630 -2.650 RESID 102 (R): HA 5.160 5.160 4.708 0.452 RESID 102 (R): C 174.340 174.340 175.297 -0.957 RESID 102 (R): CA 53.750 53.750 54.781 -1.031 RESID 102 (R): CB 33.350 33.350 31.405 1.945 RESID 102 (R): H 7.930 7.930 8.293 -0.363 RESID 103 (F): N 124.590 124.590 126.148 -1.558 RESID 103 (F): HA 4.792 4.792 4.701 0.091 RESID 103 (F): C 174.280 174.280 174.812 -0.532 RESID 103 (F): CA 55.980 55.980 54.347 1.633 RESID 103 (F): CB 42.250 42.250 39.262 2.988 RESID 103 (F): H 9.390 9.390 9.115 0.275 RESID 104 (D): N 124.700 124.700 124.462 0.238 RESID 104 (D): HA 4.799 4.799 4.427 0.372 RESID 104 (D): C 174.500 174.500 175.236 -0.736 RESID 104 (D): CA 54.390 54.390 53.827 0.563 RESID 104 (D): CB 40.230 40.230 39.294 0.936 RESID 104 (D): H 9.010 9.010 8.737 0.273 RESID 105 (Y): N 129.840 129.840 124.325 5.515 RESID 105 (Y): HA 4.100 4.100 4.482 -0.382 RESID 105 (Y): C 173.100 173.100 173.779 -0.679 RESID 105 (Y): CA 58.680 58.680 57.254 1.426 RESID 105 (Y): CB 41.850 41.850 40.821 1.029 RESID 105 (Y): H 8.140 8.140 8.356 -0.216 RESID 106 (D): N 126.800 126.800 128.315 -1.515 RESID 106 (D): HA 4.220 4.220 4.291 -0.071 RESID 106 (D): C 172.900 172.900 174.474 -1.574 RESID 106 (D): CA 53.510 53.510 53.991 -0.481 RESID 106 (D): CB 39.500 39.500 41.191 -1.691 RESID 106 (D): H 7.730 7.730 8.391 -0.661 RESID 107 (L): N 132.150 132.150 128.286 3.864 RESID 107 (L): HA 2.840 2.840 3.471 -0.631 RESID 107 (L): C 172.100 172.100 174.727 -2.627 RESID 107 (L): CA 53.700 53.700 53.626 0.074 RESID 107 (L): CB 39.240 39.240 40.938 -1.698 RESID 107 (L): H 7.770 7.770 7.769 0.001 RESID 108 (F): N 118.960 118.960 121.908 -2.948 RESID 108 (F): HA 4.690 4.690 4.856 -0.166 RESID 108 (F): C 174.300 174.300 173.540 0.760 RESID 108 (F): CA 54.690 54.690 55.286 -0.596 RESID 108 (F): CB 40.290 40.290 40.960 -0.670 RESID 108 (F): H 6.060 6.060 7.144 -1.084 RESID 109 (L): N 118.900 118.900 122.181 -3.281 RESID 109 (L): HA 4.400 4.400 4.600 -0.200 RESID 109 (L): CA 52.160 52.160 53.297 -1.137 RESID 109 (L): CB 43.080 43.080 44.609 -1.529 RESID 109 (L): H 8.388 8.388 8.294 0.094 RESID 111 (L): HA 4.440 4.440 4.535 -0.095 RESID 111 (L): C 177.300 177.300 176.756 0.544 RESID 111 (L): CA 54.220 54.220 55.014 -0.794 RESID 111 (L): CB 43.870 43.870 42.820 1.050 RESID 112 (E): N 120.660 120.660 125.350 -4.690 RESID 112 (E): HA 4.170 4.170 4.054 0.116 RESID 112 (E): CA 58.460 58.460 58.341 0.119 RESID 112 (E): CB 29.690 29.690 29.892 -0.202 RESID 112 (E): H 8.780 8.780 8.901 -0.121 RESID 113 (G): C 173.900 173.900 173.695 0.205 RESID 113 (G): CA 44.950 44.950 44.922 0.028 RESID 114 (H): N 120.890 120.890 120.205 0.685 RESID 114 (H): HA 4.906 4.906 5.141 -0.235 RESID 114 (H): CA 54.770 54.770 54.268 0.502 RESID 114 (H): CB 30.590 30.590 31.271 -0.681 RESID 114 (H): H 7.934 7.934 7.835 0.099 RESID 115 (P): HA 4.800 4.800 5.128 -0.328 RESID 115 (P): CA 62.090 62.090 61.222 0.868 RESID 115 (P): CB 30.680 30.680 31.762 -1.081 RESID 116 (P): C 176.600 176.600 175.864 0.736 RESID 116 (P): CB 32.300 32.300 32.225 0.075 RESID 117 (V): N 127.480 127.480 127.326 0.154 RESID 117 (V): HA 3.790 3.790 4.276 -0.486 RESID 117 (V): CA 62.700 62.700 61.826 0.874 RESID 117 (V): CB 33.200 33.200 33.162 0.038 RESID 117 (V): H 8.890 8.890 8.021 0.869 RESID 118 (N): HA 4.990 4.990 5.055 -0.065 RESID 118 (N): C 172.700 172.700 173.654 -0.954 RESID 118 (N): CA 53.360 53.360 53.272 0.088 RESID 118 (N): CB 39.200 39.200 40.314 -1.114 RESID 119 (H): N 124.930 124.930 126.249 -1.319 RESID 119 (H): HA 4.820 4.820 5.120 -0.300 RESID 119 (H): C 173.500 173.500 172.879 0.621 RESID 119 (H): CA 56.970 56.970 55.152 1.818 RESID 119 (H): CB 34.670 34.670 34.163 0.507 RESID 119 (H): H 8.790 8.790 9.081 -0.291 RESID 120 (L): N 128.280 128.280 123.381 4.899 RESID 120 (L): HA 4.950 4.950 5.148 -0.198 RESID 120 (L): C 174.030 174.030 175.030 -1.000 RESID 120 (L): CA 54.440 54.440 53.672 0.768 RESID 120 (L): CB 46.600 46.600 46.616 -0.016 RESID 120 (L): H 7.460 7.460 8.087 -0.627 RESID 121 (R): N 128.060 128.060 120.816 7.244 RESID 121 (R): HA 4.640 4.640 4.625 0.014 RESID 121 (R): C 173.400 173.400 173.191 0.209 RESID 121 (R): CA 54.360 54.360 54.767 -0.407 RESID 121 (R): CB 34.260 34.260 31.966 2.294 RESID 121 (R): H 9.860 9.860 9.008 0.852 RESID 122 (C): N 125.290 125.290 121.227 4.063 RESID 122 (C): HA 5.020 5.020 5.214 -0.194 RESID 122 (C): C 174.600 174.600 174.513 0.087 RESID 122 (C): CA 58.290 58.290 56.847 1.443 RESID 122 (C): CB 28.030 28.030 29.862 -1.832 RESID 122 (C): H 8.835 8.835 8.834 0.001 RESID 123 (E): N 125.920 125.920 124.141 1.779 RESID 123 (E): HA 4.680 4.680 4.563 0.117 RESID 123 (E): C 174.500 174.500 174.774 -0.274 RESID 123 (E): CA 54.420 54.420 54.273 0.147 RESID 123 (E): CB 32.583 32.583 31.684 0.899 RESID 123 (E): H 8.970 8.970 9.101 -0.131 RESID 124 (K): N 121.837 121.837 122.821 -0.984 RESID 124 (K): HA 4.960 4.960 4.957 0.003 RESID 124 (K): C 175.700 175.700 175.647 0.053 RESID 124 (K): CA 55.357 55.357 55.083 0.274 RESID 124 (K): CB 34.189 34.189 34.593 -0.404 RESID 124 (K): H 8.652 8.652 8.342 0.310 RESID 125 (L): N 127.000 127.000 129.655 -2.655 RESID 125 (L): HA 4.650 4.650 4.618 0.032 RESID 125 (L): C 175.110 175.110 175.419 -0.309 RESID 125 (L): CA 53.854 53.854 53.878 -0.024 RESID 125 (L): CB 44.267 44.267 43.608 0.659 RESID 125 (L): H 9.175 9.175 9.135 0.040 RESID 126 (T): N 117.779 117.779 119.776 -1.997 RESID 126 (T): HA 4.650 4.650 4.543 0.107 RESID 126 (T): C 173.200 173.200 173.504 -0.304 RESID 126 (T): CA 62.036 62.036 61.596 0.440 RESID 126 (T): CB 70.284 70.284 69.335 0.948 RESID 126 (T): H 8.331 8.331 8.423 -0.092 RESID 127 (F): N 126.576 126.576 126.060 0.516 RESID 127 (F): HA 4.590 4.590 4.656 -0.066 RESID 127 (F): C 174.860 174.860 174.583 0.277 RESID 127 (F): CA 56.864 56.864 56.475 0.389 RESID 127 (F): CB 39.000 39.000 40.033 -1.034 RESID 127 (F): H 9.051 9.051 8.771 0.280 RESID 128 (N): N 123.040 123.040 124.078 -1.038 RESID 128 (N): HA 4.620 4.620 4.679 -0.059 RESID 128 (N): CA 54.480 54.480 54.104 0.376 RESID 128 (N): CB 39.460 39.460 38.746 0.714 RESID 128 (N): H 8.880 8.880 8.841 0.039 RESID 129 (N): HA 4.760 4.760 4.524 0.236 RESID 129 (N): CA 52.900 52.900 53.651 -0.751 RESID 129 (N): CB 38.730 38.730 37.408 1.322 RESID 130 (P): HA 4.790 4.790 4.666 0.124 RESID 130 (P): C 177.470 177.470 177.070 0.400 RESID 130 (P): CA 62.574 62.574 62.407 0.167 RESID 130 (P): CB 32.310 32.310 32.861 -0.551 RESID 131 (T): N 113.400 113.400 116.404 -3.004 RESID 131 (T): HA 4.300 4.300 4.087 0.213 RESID 131 (T): C 175.200 175.200 176.141 -0.941 RESID 131 (T): CA 62.200 62.200 62.435 -0.235 RESID 131 (T): CB 70.600 70.600 70.429 0.171 RESID 131 (T): H 8.950 8.950 8.435 0.515 RESID 132 (E): N 122.199 122.199 125.843 -3.644 RESID 132 (E): HA 4.010 4.010 3.998 0.012 RESID 132 (E): C 178.700 178.700 178.498 0.202 RESID 132 (E): CA 60.294 60.294 60.164 0.130 RESID 132 (E): CB 29.161 29.161 29.657 -0.496 RESID 132 (E): H 8.932 8.932 8.996 -0.064 RESID 133 (D): N 116.324 116.324 119.758 -3.434 RESID 133 (D): HA 4.330 4.330 4.371 -0.041 RESID 133 (D): C 177.800 177.800 179.040 -1.240 RESID 133 (D): CA 57.546 57.546 57.763 -0.217 RESID 133 (D): CB 41.823 41.823 40.647 1.176 RESID 133 (D): H 8.490 8.490 8.116 0.374 RESID 134 (F): N 119.914 119.914 121.566 -1.652 RESID 134 (F): HA 4.610 4.610 4.301 0.309 RESID 134 (F): C 177.300 177.300 177.087 0.213 RESID 134 (F): CA 59.538 59.538 59.618 -0.080 RESID 134 (F): CB 39.200 39.200 39.002 0.198 RESID 134 (F): H 7.787 7.787 7.604 0.183 RESID 135 (R): N 119.794 119.794 120.634 -0.840 RESID 135 (R): HA 3.350 3.350 3.496 -0.146 RESID 135 (R): C 177.370 177.370 178.275 -0.905 RESID 135 (R): CA 60.376 60.376 60.175 0.201 RESID 135 (R): CB 30.396 30.396 30.133 0.263 RESID 135 (R): H 9.087 9.087 8.668 0.419 RESID 136 (R): N 114.554 114.554 118.902 -4.348 RESID 136 (R): HA 3.820 3.820 3.919 -0.099 RESID 136 (R): C 178.950 178.950 178.699 0.251 RESID 136 (R): CA 59.800 59.800 59.729 0.071 RESID 136 (R): CB 30.217 30.217 29.988 0.228 RESID 136 (R): H 7.747 7.747 8.552 -0.805 RESID 137 (K): N 118.298 118.298 118.751 -0.453 RESID 137 (K): HA 3.900 3.900 4.025 -0.125 RESID 137 (K): C 177.980 177.980 178.994 -1.014 RESID 137 (K): CA 60.395 60.395 59.407 0.988 RESID 137 (K): CB 32.447 32.447 32.518 -0.071 RESID 137 (K): H 7.154 7.154 7.387 -0.233 RESID 138 (L): N 117.159 117.159 119.259 -2.100 RESID 138 (L): HA 3.420 3.420 3.738 -0.318 RESID 138 (L): C 179.100 179.100 178.585 0.515 RESID 138 (L): CA 57.231 57.231 57.273 -0.042 RESID 138 (L): CB 42.328 42.328 41.453 0.875 RESID 138 (L): H 7.709 7.709 7.866 -0.157 RESID 139 (L): N 115.158 115.158 116.699 -1.541 RESID 139 (L): HA 4.150 4.150 4.114 0.036 RESID 139 (L): C 177.600 177.600 178.576 -0.976 RESID 139 (L): CA 55.529 55.529 56.485 -0.956 RESID 139 (L): CB 41.744 41.744 41.907 -0.163 RESID 139 (L): H 7.507 7.507 8.218 -0.711 RESID 140 (K): N 120.256 120.256 118.415 1.841 RESID 140 (K): HA 4.110 4.110 4.071 0.039 RESID 140 (K): C 175.800 175.800 177.075 -1.275 RESID 140 (K): CA 57.052 57.052 57.050 0.002 RESID 140 (K): CB 32.646 32.646 32.468 0.178 RESID 140 (K): H 7.304 7.304 7.493 -0.189 N HA C CA CB H RESID 5 (A): -1.447 -0.178 ----- 0.742 -0.388 -0.193 RESID 6 (S): ----- -0.069 ----- 0.516 -0.634 ----- RESID 7 (S): ----- -0.007 ----- -0.408 0.367 ----- RESID 8 (C): ----- -0.022 0.065 0.334 0.512 ----- RESID 9 (A): -4.639 -0.206 0.751 1.335 0.590 -0.709 RESID 10 (V): -4.480 0.166 -1.224 -0.079 2.432 -0.078 RESID 11 (Q): -0.944 0.158 0.223 -0.372 1.454 0.086 RESID 12 (V): -0.003 0.278 -0.757 0.623 1.931 -0.148 RESID 13 (K): -4.449 0.046 -0.503 0.410 1.730 -0.362 RESID 14 (L): -7.601 -0.526 -0.129 -0.106 1.147 0.424 RESID 15 (E): -1.212 0.065 -0.776 0.750 -1.552 -0.049 RESID 16 (L): -1.404 0.649 -0.704 0.119 2.773 0.101 RESID 17 (G): -1.465 ----- -1.256 2.364 ----- -0.653 RESID 18 (H): -10.236 -0.220 -0.378 -0.012 0.901 -0.897 RESID 19 (R): -4.040 0.284 1.676 -0.469 -0.549 -0.005 RESID 20 (A): -1.751 0.053 0.744 1.261 0.825 -0.225 RESID 21 (Q): 0.699 0.055 ----- 0.441 -0.390 -0.059 RESID 22 (V): ----- -0.820 1.093 3.085 -2.032 ----- RESID 23 (R): 0.642 -0.339 ----- 1.103 1.290 0.572 RESID 24 (K): ----- -0.057 0.816 1.022 -0.425 ----- RESID 25 (K): -2.139 0.252 ----- -0.587 0.631 0.180 RESID 26 (P): ----- 0.108 0.393 -0.019 0.038 ----- RESID 27 (T): -3.469 0.300 0.400 0.261 1.471 0.311 RESID 28 (V): -1.393 0.070 1.011 0.106 -0.255 0.378 RESID 29 (E): -0.133 -0.269 0.346 1.926 -1.208 0.064 RESID 30 (G): -2.331 ----- 0.933 -0.771 ----- 0.095 RESID 31 (F): 0.311 -0.144 0.498 1.291 -3.667 0.133 RESID 32 (T): -4.023 -0.101 0.790 -0.127 0.429 -1.342 RESID 33 (H): -0.097 0.225 0.245 0.024 3.539 0.307 RESID 34 (D): -4.388 -0.126 0.071 -0.453 -0.534 -0.277 RESID 35 (W): -1.236 0.235 1.520 -0.009 2.014 0.409 RESID 36 (M): -0.565 -0.097 -0.532 0.469 -1.619 -0.102 RESID 37 (V): 4.400 -0.082 -2.216 -1.412 1.386 0.095 RESID 38 (F): -1.323 0.028 -1.031 0.755 0.452 -0.641 RESID 39 (V): -2.984 -0.555 -0.344 1.752 1.369 -0.017 RESID 40 (R): 1.316 0.170 -0.486 -1.096 1.160 1.345 RESID 41 (G): 1.065 ----- ----- 1.297 ----- 0.283 RESID 42 (P): ----- 0.082 0.477 -0.212 -0.325 ----- RESID 43 (E): -1.141 -0.149 -0.010 -0.466 -0.476 0.331 RESID 44 (H): -1.613 0.059 0.105 0.413 -0.469 -0.216 RESID 45 (S): -2.661 -0.047 -0.239 0.902 1.645 -0.003 RESID 46 (N): -0.459 0.210 0.296 -0.081 -1.689 1.078 RESID 47 (I): -6.665 0.774 -0.770 0.050 -1.407 -0.453 RESID 48 (Q): 3.534 0.136 -0.528 0.025 -0.492 0.258 RESID 49 (H): -0.411 0.133 -0.435 0.355 0.813 -0.062 RESID 50 (F): -2.894 0.328 -0.546 -0.172 1.461 0.122 RESID 51 (V): 7.802 -0.520 0.010 1.617 -1.919 -0.235 RESID 52 (E): 4.241 -0.618 0.084 1.268 -1.253 0.298 RESID 53 (K): -5.803 -0.347 -2.211 0.432 -2.049 -0.201 RESID 54 (V): 1.894 -0.094 -0.373 -0.141 -1.944 -0.404 RESID 55 (V): 3.862 -0.271 -0.024 0.091 -2.851 0.185 RESID 56 (F): 1.999 -0.313 -0.439 -0.201 -1.053 0.532 RESID 57 (H): -0.636 -0.070 -0.517 0.005 1.795 0.140 RESID 58 (L): -1.152 -0.129 -2.626 0.606 -1.213 1.171 RESID 59 (H): 0.627 ----- -1.279 2.667 0.511 -2.637 RESID 60 (E): -4.095 -0.048 -1.484 -0.239 -0.218 -0.583 RESID 61 (S): 3.753 -0.152 ----- 0.105 -0.205 0.251 RESID 62 (F): 1.280 -0.089 ----- 2.498 -0.748 0.479 RESID 63 (P): ----- -0.104 -0.041 -0.548 -0.197 ----- RESID 64 (R): -3.290 0.021 ----- -0.605 0.461 0.096 RESID 65 (P): ----- -0.376 -1.505 1.808 -0.045 ----- RESID 66 (K): -1.244 -0.309 -0.420 -0.311 -0.167 -0.257 RESID 67 (R): -0.608 0.119 -0.418 0.162 -0.715 0.118 RESID 68 (V): 3.300 -0.513 1.328 2.663 -0.015 0.270 RESID 69 (C): 1.739 0.248 ----- 0.878 0.016 0.284 RESID 70 (K): -2.440 -0.090 -1.230 2.144 0.521 0.351 RESID 71 (D): -3.110 0.241 ----- -0.293 2.294 0.006 RESID 72 (P): ----- -0.890 ----- -2.340 -0.571 ----- RESID 73 (P): ----- 0.019 -1.265 -2.665 2.693 ----- RESID 74 (Y): 0.203 0.230 -2.488 -2.462 -3.884 0.661 RESID 75 (K): 2.031 0.279 -0.718 -0.147 -0.946 -0.608 RESID 76 (V): -1.668 -0.321 -0.396 0.949 0.552 0.143 RESID 77 (E): -1.589 -0.106 -0.659 -0.121 0.011 -0.401 RESID 78 (E): 2.494 -0.169 1.365 0.072 3.271 -0.376 RESID 79 (S): -1.053 0.199 -0.697 1.169 0.534 -0.603 RESID 80 (G): -4.853 ----- 0.796 0.853 ----- -0.120 RESID 81 (Y): 0.865 0.392 0.118 -1.530 1.904 0.647 RESID 82 (A): -0.185 -0.141 ----- 0.390 1.314 -0.181 RESID 83 (G): 0.653 ----- -1.057 0.583 ----- -0.007 RESID 84 (F): -3.353 0.138 -1.065 -0.152 -1.000 -0.478 RESID 85 (I): -3.751 0.266 ----- -1.734 -1.751 -0.305 RESID 86 (L): -21.649 -0.056 ----- 2.042 -0.172 1.201 RESID 87 (P): ----- 0.575 -0.445 0.461 1.129 ----- RESID 88 (I): -0.381 0.556 0.997 -0.215 2.605 0.901 RESID 89 (E): -2.361 0.032 -1.623 -0.526 1.072 0.325 RESID 90 (V): 0.282 -0.030 0.086 0.691 0.576 0.209 RESID 91 (Y): -3.235 0.408 1.295 -1.494 1.584 -0.491 RESID 92 (F): -1.049 0.426 ----- 1.397 0.998 -0.102 RESID 93 (K): 1.146 0.045 -0.534 -0.755 -0.701 -0.316 RESID 94 (N): -1.399 -0.239 ----- -1.261 -1.347 -0.163 RESID 95 (K): ----- -0.021 -0.198 -0.098 -0.510 ----- RESID 96 (E): -2.077 0.126 -3.286 -0.926 2.275 -0.896 RESID 97 (E): -4.088 0.274 ----- -1.523 0.821 -0.426 RESID 98 (P): ----- 0.735 -0.264 -1.864 1.993 ----- RESID 99 (R): 2.497 0.252 0.107 0.105 -0.125 -0.127 RESID 100 (K): -2.740 0.668 -0.196 -0.320 -1.009 0.307 RESID 101 (V): -4.270 0.151 -1.967 0.727 -0.219 0.371 RESID 102 (R): -2.650 0.452 -0.957 -1.031 1.945 -0.363 RESID 103 (F): -1.558 0.091 -0.532 1.633 2.988 0.275 RESID 104 (D): 0.238 0.372 -0.736 0.563 0.936 0.273 RESID 105 (Y): 5.515 -0.382 -0.679 1.426 1.029 -0.216 RESID 106 (D): -1.515 -0.071 -1.574 -0.481 -1.691 -0.661 RESID 107 (L): 3.864 -0.631 -2.627 0.074 -1.698 0.001 RESID 108 (F): -2.948 -0.166 0.760 -0.596 -0.670 -1.084 RESID 109 (L): -3.281 -0.200 ----- -1.137 -1.529 0.094 RESID 111 (L): ----- -0.095 0.544 -0.794 1.050 ----- RESID 112 (E): -4.690 0.116 ----- 0.119 -0.202 -0.121 RESID 113 (G): ----- ----- 0.205 0.028 ----- ----- RESID 114 (H): 0.685 -0.235 ----- 0.502 -0.681 0.099 RESID 115 (P): ----- -0.328 ----- 0.868 -1.081 ----- RESID 116 (P): ----- ----- 0.736 ----- 0.075 ----- RESID 117 (V): 0.154 -0.486 ----- 0.874 0.038 0.869 RESID 118 (N): ----- -0.065 -0.954 0.088 -1.114 ----- RESID 119 (H): -1.319 -0.300 0.621 1.818 0.507 -0.291 RESID 120 (L): 4.899 -0.198 -1.000 0.768 -0.016 -0.627 RESID 121 (R): 7.244 0.014 0.209 -0.407 2.294 0.852 RESID 122 (C): 4.063 -0.194 0.087 1.443 -1.832 0.001 RESID 123 (E): 1.779 0.117 -0.274 0.147 0.899 -0.131 RESID 124 (K): -0.984 0.003 0.053 0.274 -0.404 0.310 RESID 125 (L): -2.655 0.032 -0.309 -0.024 0.659 0.040 RESID 126 (T): -1.997 0.107 -0.304 0.440 0.948 -0.092 RESID 127 (F): 0.516 -0.066 0.277 0.389 -1.034 0.280 RESID 128 (N): -1.038 -0.059 ----- 0.376 0.714 0.039 RESID 129 (N): ----- 0.236 ----- -0.751 1.322 ----- RESID 130 (P): ----- 0.124 0.400 0.167 -0.551 ----- RESID 131 (T): -3.004 0.213 -0.941 -0.235 0.171 0.515 RESID 132 (E): -3.644 0.012 0.202 0.130 -0.496 -0.064 RESID 133 (D): -3.434 -0.041 -1.240 -0.217 1.176 0.374 RESID 134 (F): -1.652 0.309 0.213 -0.080 0.198 0.183 RESID 135 (R): -0.840 -0.146 -0.905 0.201 0.263 0.419 RESID 136 (R): -4.348 -0.099 0.251 0.071 0.228 -0.805 RESID 137 (K): -0.453 -0.125 -1.014 0.988 -0.071 -0.233 RESID 138 (L): -2.100 -0.318 0.515 -0.042 0.875 -0.157 RESID 139 (L): -1.541 0.036 -0.976 -0.956 -0.163 -0.711 RESID 140 (K): 1.841 0.039 -1.275 0.002 0.178 -0.189 DATA CS_STAT_INFO N RMS: 3.654 ppm Count: 114 Average Difference: 1.122 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 139 Average Difference: 0.015 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 110 Average Difference: 0.317 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 135 Average Difference: -0.208 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 130 Average Difference: -0.162 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 114 Average Difference: 0.018 +/- 0.525 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 174.403 1.397 RESID 4 (M): CA 55.350 55.350 55.090 0.260 RESID 4 (M): CB 32.880 32.880 32.752 0.128 RESID 5 (A): N 125.230 125.230 127.477 -2.247 RESID 5 (A): HA 4.350 4.350 4.586 -0.236 RESID 5 (A): CA 52.430 52.430 51.636 0.794 RESID 5 (A): CB 19.370 19.370 21.150 -1.780 RESID 5 (A): H 8.320 8.320 8.231 0.089 RESID 6 (S): HA 4.490 4.490 4.321 0.169 RESID 6 (S): CA 58.200 58.200 58.514 -0.314 RESID 6 (S): CB 63.700 63.700 63.025 0.675 RESID 7 (S): HA 4.530 4.530 4.732 -0.202 RESID 7 (S): CA 58.200 58.200 58.198 0.002 RESID 7 (S): CB 63.700 63.700 63.551 0.149 RESID 8 (C): HA 4.610 4.610 4.810 -0.200 RESID 8 (C): C 173.500 173.500 173.175 0.325 RESID 8 (C): CA 58.340 58.340 56.543 1.797 RESID 8 (C): CB 28.490 28.490 29.856 -1.366 RESID 9 (A): N 124.700 124.700 128.742 -4.042 RESID 9 (A): HA 4.790 4.790 4.825 -0.035 RESID 9 (A): C 177.400 177.400 177.129 0.271 RESID 9 (A): CA 52.070 52.070 50.922 1.148 RESID 9 (A): CB 20.629 20.629 19.977 0.652 RESID 9 (A): H 7.960 7.960 8.347 -0.387 RESID 10 (V): N 120.124 120.124 124.096 -3.972 RESID 10 (V): HA 4.290 4.290 4.131 0.159 RESID 10 (V): C 173.900 173.900 175.089 -1.189 RESID 10 (V): CA 61.550 61.550 61.596 -0.046 RESID 10 (V): CB 34.900 34.900 32.449 2.451 RESID 10 (V): H 8.424 8.424 8.473 -0.049 RESID 11 (Q): N 125.818 125.818 126.791 -0.973 RESID 11 (Q): HA 5.560 5.560 5.374 0.186 RESID 11 (Q): C 175.400 175.400 175.211 0.189 RESID 11 (Q): CA 54.123 54.123 54.495 -0.371 RESID 11 (Q): CB 32.029 32.029 30.335 1.694 RESID 11 (Q): H 8.636 8.636 8.580 0.056 RESID 12 (V): N 119.106 119.106 118.968 0.138 RESID 12 (V): HA 4.630 4.630 4.423 0.207 RESID 12 (V): C 173.800 173.800 174.617 -0.817 RESID 12 (V): CA 59.800 59.800 59.354 0.446 RESID 12 (V): CB 35.711 35.711 34.041 1.670 RESID 12 (V): H 8.827 8.827 9.082 -0.255 RESID 13 (K): N 121.700 121.700 125.081 -3.381 RESID 13 (K): HA 5.200 5.200 5.304 -0.104 RESID 13 (K): C 175.030 175.030 175.860 -0.830 RESID 13 (K): CA 55.430 55.430 54.990 0.440 RESID 13 (K): CB 35.920 35.920 34.595 1.325 RESID 13 (K): H 8.234 8.234 8.546 -0.312 RESID 14 (L): N 119.100 119.100 124.510 -5.410 RESID 14 (L): HA 4.950 4.950 5.172 -0.222 RESID 14 (L): C 175.110 175.110 175.321 -0.211 RESID 14 (L): CA 53.357 53.357 53.515 -0.158 RESID 14 (L): CB 46.921 46.921 45.679 1.242 RESID 14 (L): H 8.840 8.840 8.535 0.305 RESID 15 (E): N 120.978 120.978 122.930 -1.952 RESID 15 (E): HA 4.990 4.990 5.171 -0.181 RESID 15 (E): C 173.800 173.800 175.022 -1.222 RESID 15 (E): CA 55.428 55.428 54.598 0.830 RESID 15 (E): CB 31.826 31.826 32.686 -0.860 RESID 15 (E): H 9.181 9.181 9.375 -0.194 RESID 16 (L): N 124.438 124.438 126.717 -2.279 RESID 16 (L): HA 5.110 5.110 5.327 -0.217 RESID 16 (L): C 174.700 174.700 176.212 -1.512 RESID 16 (L): CA 53.076 53.076 52.688 0.389 RESID 16 (L): CB 44.892 44.892 42.439 2.453 RESID 16 (L): H 8.891 8.891 8.933 -0.042 RESID 17 (G): N 108.067 108.067 108.421 -0.354 RESID 17 (G): C 170.350 170.350 172.363 -2.013 RESID 17 (G): CA 46.984 46.984 45.271 1.713 RESID 17 (G): H 7.227 7.227 8.470 -1.243 RESID 18 (H): N 111.200 111.200 118.423 -7.223 RESID 18 (H): HA 5.620 5.620 5.889 -0.269 RESID 18 (H): C 172.400 172.400 172.729 -0.329 RESID 18 (H): CA 54.940 54.940 55.733 -0.793 RESID 18 (H): CB 34.160 34.160 32.474 1.686 RESID 18 (H): H 8.150 8.150 9.134 -0.984 RESID 19 (R): N 117.800 117.800 121.884 -4.084 RESID 19 (R): HA 5.100 5.100 4.839 0.261 RESID 19 (R): C 175.800 175.800 174.252 1.548 RESID 19 (R): CA 53.500 53.500 54.088 -0.588 RESID 19 (R): CB 34.650 34.650 34.984 -0.334 RESID 19 (R): H 9.010 9.010 8.891 0.119 RESID 20 (A): N 120.390 120.390 122.345 -1.955 RESID 20 (A): HA 5.530 5.530 5.655 -0.125 RESID 20 (A): C 175.800 175.800 175.154 0.646 RESID 20 (A): CA 52.190 52.190 50.762 1.428 RESID 20 (A): CB 23.750 23.750 23.211 0.539 RESID 20 (A): H 8.070 8.070 8.453 -0.383 RESID 21 (Q): N 121.790 121.790 121.379 0.411 RESID 21 (Q): HA 5.230 5.230 4.881 0.349 RESID 21 (Q): CA 54.330 54.330 54.346 -0.016 RESID 21 (Q): CB 32.900 32.900 32.801 0.099 RESID 21 (Q): H 9.240 9.240 8.965 0.275 RESID 22 (V): HA 3.630 3.630 4.690 -1.060 RESID 22 (V): C 176.500 176.500 175.479 1.021 RESID 22 (V): CA 63.030 63.030 59.897 3.134 RESID 22 (V): CB 31.600 31.600 33.858 -2.258 RESID 23 (R): N 127.840 127.840 127.158 0.682 RESID 23 (R): HA 4.130 4.130 4.609 -0.479 RESID 23 (R): CA 56.600 56.600 55.110 1.490 RESID 23 (R): CB 32.150 32.150 30.924 1.226 RESID 23 (R): H 8.720 8.720 8.479 0.241 RESID 24 (K): HA 4.040 4.040 4.141 -0.101 RESID 24 (K): C 176.960 176.960 176.214 0.746 RESID 24 (K): CA 58.800 58.800 58.145 0.655 RESID 24 (K): CB 32.060 32.060 32.640 -0.580 RESID 25 (K): N 115.870 115.870 119.272 -3.402 RESID 25 (K): HA 4.830 4.830 4.620 0.210 RESID 25 (K): CA 52.960 52.960 53.518 -0.558 RESID 25 (K): CB 35.080 35.080 33.129 1.951 RESID 25 (K): H 7.720 7.720 7.735 -0.015 RESID 26 (P): HA 4.830 4.830 4.626 0.204 RESID 26 (P): C 177.400 177.400 176.836 0.564 RESID 26 (P): CA 62.650 62.650 62.810 -0.160 RESID 26 (P): CB 32.390 32.390 32.374 0.016 RESID 27 (T): N 111.270 111.270 114.877 -3.607 RESID 27 (T): HA 4.530 4.530 4.156 0.374 RESID 27 (T): C 177.300 177.300 176.952 0.348 RESID 27 (T): CA 61.300 61.300 61.602 -0.302 RESID 27 (T): CB 71.460 71.460 69.897 1.563 RESID 27 (T): H 8.380 8.380 8.078 0.302 RESID 28 (V): N 121.170 121.170 122.106 -0.936 RESID 28 (V): HA 3.883 3.883 3.803 0.080 RESID 28 (V): C 177.030 177.030 176.018 1.012 RESID 28 (V): CA 65.200 65.200 65.099 0.101 RESID 28 (V): CB 31.400 31.400 31.634 -0.234 RESID 28 (V): H 8.910 8.910 8.520 0.390 RESID 29 (E): N 116.800 116.800 116.791 0.009 RESID 29 (E): HA 3.920 3.920 4.227 -0.307 RESID 29 (E): C 176.200 176.200 175.800 0.400 RESID 29 (E): CA 57.250 57.250 55.297 1.953 RESID 29 (E): CB 28.170 28.170 29.531 -1.361 RESID 29 (E): H 7.990 7.990 7.882 0.108 RESID 30 (G): N 105.500 105.500 107.920 -2.420 RESID 30 (G): C 174.900 174.900 173.989 0.911 RESID 30 (G): CA 44.460 44.460 45.248 -0.788 RESID 30 (G): H 7.950 7.950 7.850 0.100 RESID 31 (F): N 119.300 119.300 119.040 0.260 RESID 31 (F): HA 4.760 4.760 4.908 -0.148 RESID 31 (F): C 176.400 176.400 176.026 0.374 RESID 31 (F): CA 55.900 55.900 54.660 1.240 RESID 31 (F): CB 35.500 35.500 39.161 -3.661 RESID 31 (F): H 7.520 7.520 7.368 0.152 RESID 32 (T): N 112.300 112.300 116.208 -3.908 RESID 32 (T): HA 4.330 4.330 4.437 -0.107 RESID 32 (T): C 175.200 175.200 174.410 0.790 RESID 32 (T): CA 62.780 62.780 62.889 -0.109 RESID 32 (T): CB 70.350 70.350 69.982 0.368 RESID 32 (T): H 7.770 7.770 9.105 -1.335 RESID 33 (H): N 121.900 121.900 122.204 -0.304 RESID 33 (H): HA 5.500 5.500 5.230 0.270 RESID 33 (H): C 173.880 173.880 173.788 0.092 RESID 33 (H): CA 56.780 56.780 56.413 0.367 RESID 33 (H): CB 35.640 35.640 31.522 4.118 RESID 33 (H): H 9.110 9.110 8.871 0.239 RESID 34 (D): N 120.300 120.300 125.357 -5.057 RESID 34 (D): HA 5.400 5.400 5.372 0.028 RESID 34 (D): C 175.100 175.100 175.365 -0.265 RESID 34 (D): CA 53.310 53.310 54.358 -1.048 RESID 34 (D): CB 43.100 43.100 42.988 0.112 RESID 34 (D): H 8.810 8.810 8.896 -0.086 RESID 35 (W): N 119.800 119.800 120.508 -0.708 RESID 35 (W): HA 5.730 5.730 5.642 0.088 RESID 35 (W): C 174.900 174.900 173.451 1.449 RESID 35 (W): CA 54.900 54.900 54.856 0.044 RESID 35 (W): CB 35.070 35.070 33.361 1.709 RESID 35 (W): H 9.250 9.250 8.842 0.408 RESID 36 (M): N 120.980 120.980 122.446 -1.466 RESID 36 (M): HA 5.750 5.750 5.862 -0.112 RESID 36 (M): C 173.700 173.700 174.340 -0.640 RESID 36 (M): CA 54.830 54.830 54.216 0.614 RESID 36 (M): CB 35.220 35.220 36.580 -1.360 RESID 36 (M): H 9.080 9.080 8.899 0.181 RESID 37 (V): N 126.220 126.220 121.607 4.613 RESID 37 (V): HA 5.310 5.310 5.135 0.175 RESID 37 (V): C 172.300 172.300 174.389 -2.089 RESID 37 (V): CA 58.540 58.540 59.856 -1.316 RESID 37 (V): CB 35.070 35.070 33.392 1.678 RESID 37 (V): H 9.080 9.080 8.949 0.131 RESID 38 (F): N 120.640 120.640 122.442 -1.802 RESID 38 (F): HA 5.970 5.970 5.291 0.679 RESID 38 (F): C 172.960 172.960 175.114 -2.154 RESID 38 (F): CA 56.130 56.130 56.774 -0.644 RESID 38 (F): CB 43.000 43.000 43.443 -0.443 RESID 38 (F): H 8.320 8.320 9.050 -0.730 RESID 39 (V): N 116.500 116.500 120.849 -4.349 RESID 39 (V): HA 5.010 5.010 5.648 -0.638 RESID 39 (V): C 174.700 174.700 174.378 0.322 RESID 39 (V): CA 61.640 61.640 60.158 1.482 RESID 39 (V): CB 35.400 35.400 33.552 1.848 RESID 39 (V): H 8.580 8.580 9.210 -0.630 RESID 40 (R): N 124.100 124.100 124.129 -0.029 RESID 40 (R): HA 5.080 5.080 4.986 0.094 RESID 40 (R): C 173.800 173.800 174.304 -0.504 RESID 40 (R): CA 54.930 54.930 55.767 -0.837 RESID 40 (R): CB 33.580 33.580 32.603 0.977 RESID 40 (R): H 9.880 9.880 8.715 1.165 RESID 41 (G): N 107.640 107.640 106.591 1.049 RESID 41 (G): CA 43.970 43.970 42.625 1.345 RESID 41 (G): H 8.910 8.910 8.607 0.303 RESID 42 (P): HA 4.490 4.490 4.308 0.182 RESID 42 (P): C 177.300 177.300 177.163 0.137 RESID 42 (P): CA 62.440 62.440 62.589 -0.149 RESID 42 (P): CB 32.110 32.110 32.442 -0.332 RESID 43 (E): N 121.050 121.050 120.205 0.845 RESID 43 (E): HA 3.790 3.790 4.131 -0.341 RESID 43 (E): C 176.110 176.110 177.752 -1.642 RESID 43 (E): CA 57.850 57.850 58.418 -0.568 RESID 43 (E): CB 27.850 27.850 28.724 -0.874 RESID 43 (E): H 9.060 9.060 8.838 0.222 RESID 44 (H): N 114.100 114.100 118.555 -4.455 RESID 44 (H): HA 4.351 4.351 4.225 0.126 RESID 44 (H): C 175.170 175.170 173.710 1.460 RESID 44 (H): CA 57.650 57.650 57.745 -0.095 RESID 44 (H): CB 28.370 28.370 28.600 -0.230 RESID 44 (H): H 8.420 8.420 8.716 -0.296 RESID 45 (S): N 115.540 115.540 116.745 -1.205 RESID 45 (S): HA 4.560 4.560 4.375 0.185 RESID 45 (S): C 173.700 173.700 174.237 -0.537 RESID 45 (S): CA 58.710 58.710 57.818 0.892 RESID 45 (S): CB 65.040 65.040 63.278 1.762 RESID 45 (S): H 7.870 7.870 7.486 0.384 RESID 46 (N): N 123.900 123.900 124.651 -0.751 RESID 46 (N): HA 5.120 5.120 4.955 0.165 RESID 46 (N): C 176.300 176.300 175.565 0.735 RESID 46 (N): CA 52.690 52.690 52.831 -0.141 RESID 46 (N): CB 38.730 38.730 40.581 -1.851 RESID 46 (N): H 9.480 9.480 8.468 1.012 RESID 47 (I): N 115.240 115.240 121.347 -6.107 RESID 47 (I): HA 3.940 3.940 3.108 0.832 RESID 47 (I): C 176.000 176.000 176.847 -0.847 RESID 47 (I): CA 63.200 63.200 63.265 -0.065 RESID 47 (I): CB 36.700 36.700 38.270 -1.570 RESID 47 (I): H 8.170 8.170 8.611 -0.441 RESID 48 (Q): N 123.200 123.200 119.390 3.810 RESID 48 (Q): HA 4.280 4.280 4.149 0.132 RESID 48 (Q): C 175.670 175.670 176.700 -1.030 RESID 48 (Q): CA 57.900 57.900 58.189 -0.289 RESID 48 (Q): CB 26.990 26.990 27.790 -0.800 RESID 48 (Q): H 8.850 8.850 8.557 0.293 RESID 49 (H): N 115.400 115.400 116.396 -0.996 RESID 49 (H): HA 4.570 4.570 4.393 0.177 RESID 49 (H): C 176.380 176.380 176.891 -0.511 RESID 49 (H): CA 58.750 58.750 58.611 0.139 RESID 49 (H): CB 31.620 31.620 30.612 1.008 RESID 49 (H): H 7.400 7.400 7.544 -0.144 RESID 50 (F): N 109.800 109.800 112.651 -2.851 RESID 50 (F): HA 5.230 5.230 4.923 0.307 RESID 50 (F): C 173.800 173.800 174.267 -0.467 RESID 50 (F): CA 56.660 56.660 56.770 -0.110 RESID 50 (F): CB 41.000 41.000 39.698 1.302 RESID 50 (F): H 7.570 7.570 7.497 0.073 RESID 51 (V): N 127.810 127.810 120.562 7.248 RESID 51 (V): HA 4.370 4.370 4.824 -0.454 RESID 51 (V): C 174.500 174.500 174.552 -0.052 RESID 51 (V): CA 63.000 63.000 61.279 1.721 RESID 51 (V): CB 33.280 33.280 34.638 -1.358 RESID 51 (V): H 7.810 7.810 8.057 -0.247 RESID 52 (E): N 130.700 130.700 127.481 3.219 RESID 52 (E): HA 3.980 3.980 4.358 -0.378 RESID 52 (E): C 175.400 175.400 175.569 -0.169 RESID 52 (E): CA 58.100 58.100 57.819 0.281 RESID 52 (E): CB 31.580 31.580 31.692 -0.112 RESID 52 (E): H 9.380 9.380 9.004 0.376 RESID 53 (K): N 109.200 109.200 115.373 -6.173 RESID 53 (K): HA 4.800 4.800 5.063 -0.263 RESID 53 (K): C 172.300 172.300 174.245 -1.945 RESID 53 (K): CA 54.840 54.840 54.570 0.270 RESID 53 (K): CB 34.250 34.250 36.146 -1.896 RESID 53 (K): H 7.190 7.190 7.765 -0.575 RESID 54 (V): N 120.380 120.380 117.619 2.761 RESID 54 (V): HA 4.770 4.770 4.671 0.099 RESID 54 (V): C 173.600 173.600 173.975 -0.375 RESID 54 (V): CA 61.040 61.040 61.279 -0.239 RESID 54 (V): CB 34.700 34.700 36.569 -1.869 RESID 54 (V): H 8.450 8.450 8.212 0.238 RESID 55 (V): N 126.920 126.920 122.957 3.963 RESID 55 (V): HA 4.700 4.700 5.163 -0.463 RESID 55 (V): C 173.800 173.800 173.834 -0.034 RESID 55 (V): CA 60.870 60.870 60.818 0.052 RESID 55 (V): CB 34.100 34.100 36.919 -2.819 RESID 55 (V): H 9.260 9.260 9.014 0.246 RESID 56 (F): N 126.130 126.130 124.418 1.712 RESID 56 (F): HA 4.690 4.690 5.020 -0.330 RESID 56 (F): C 174.000 174.000 174.316 -0.316 RESID 56 (F): CA 56.580 56.580 56.721 -0.141 RESID 56 (F): CB 40.890 40.890 42.295 -1.405 RESID 56 (F): H 9.290 9.290 9.323 -0.033 RESID 57 (H): N 124.180 124.180 124.727 -0.547 RESID 57 (H): HA 4.800 4.800 4.927 -0.127 RESID 57 (H): C 174.700 174.700 175.085 -0.385 RESID 57 (H): CA 55.320 55.320 55.149 0.171 RESID 57 (H): CB 30.100 30.100 28.578 1.522 RESID 57 (H): H 8.690 8.690 8.564 0.126 RESID 58 (L): N 122.050 122.050 123.561 -1.511 RESID 58 (L): HA 4.240 4.240 4.376 -0.136 RESID 58 (L): C 174.400 174.400 177.043 -2.643 RESID 58 (L): CA 55.410 55.410 54.949 0.461 RESID 58 (L): CB 41.160 41.160 42.388 -1.228 RESID 58 (L): H 9.050 9.050 7.881 1.169 RESID 59 (H): N 118.510 118.510 117.948 0.562 RESID 59 (H): C 175.300 175.300 176.620 -1.320 RESID 59 (H): CA 59.110 59.110 55.509 3.601 RESID 59 (H): CB 30.930 30.930 30.451 0.479 RESID 59 (H): H 5.160 5.160 7.849 -2.689 RESID 60 (E): N 122.190 122.190 125.705 -3.515 RESID 60 (E): HA 3.960 3.960 4.036 -0.076 RESID 60 (E): C 175.130 175.130 177.125 -1.995 RESID 60 (E): CA 59.010 59.010 59.448 -0.438 RESID 60 (E): CB 28.820 28.820 28.744 0.076 RESID 60 (E): H 7.960 7.960 8.565 -0.605 RESID 61 (S): N 116.940 116.940 113.947 2.993 RESID 61 (S): HA 4.200 4.200 4.222 -0.022 RESID 61 (S): CA 60.010 60.010 59.476 0.534 RESID 61 (S): CB 63.140 63.140 63.169 -0.029 RESID 61 (S): H 8.540 8.540 7.910 0.630 RESID 62 (F): N 123.700 123.700 121.587 2.113 RESID 62 (F): HA 4.550 4.550 4.553 -0.003 RESID 62 (F): CA 57.940 57.940 55.382 2.558 RESID 62 (F): CB 38.400 38.400 38.816 -0.416 RESID 62 (F): H 8.640 8.640 8.122 0.518 RESID 63 (P): HA 4.410 4.410 4.481 -0.071 RESID 63 (P): C 176.400 176.400 176.449 -0.049 RESID 63 (P): CA 62.600 62.600 63.133 -0.533 RESID 63 (P): CB 31.860 31.860 31.952 -0.092 RESID 64 (R): N 116.840 116.840 121.314 -4.474 RESID 64 (R): HA 4.100 4.100 4.057 0.043 RESID 64 (R): CA 55.610 55.610 56.012 -0.402 RESID 64 (R): CB 28.830 28.830 28.582 0.248 RESID 64 (R): H 8.890 8.890 8.775 0.115 RESID 65 (P): HA 3.990 3.990 4.383 -0.393 RESID 65 (P): C 175.800 175.800 177.147 -1.347 RESID 65 (P): CA 65.810 65.810 63.949 1.861 RESID 65 (P): CB 31.880 31.880 31.965 -0.085 RESID 66 (K): N 119.035 119.035 120.299 -1.264 RESID 66 (K): HA 4.610 4.610 5.086 -0.476 RESID 66 (K): C 175.400 175.400 175.875 -0.475 RESID 66 (K): CA 55.453 55.453 55.603 -0.150 RESID 66 (K): CB 31.730 31.730 32.004 -0.274 RESID 66 (K): H 7.630 7.630 7.846 -0.216 RESID 67 (R): N 127.394 127.394 127.534 -0.140 RESID 67 (R): HA 4.740 4.740 4.641 0.099 RESID 67 (R): C 174.500 174.500 174.757 -0.257 RESID 67 (R): CA 52.800 52.800 52.470 0.330 RESID 67 (R): CB 29.714 29.714 31.657 -1.943 RESID 67 (R): H 8.855 8.855 8.863 -0.008 RESID 68 (V): N 124.388 124.388 119.373 5.015 RESID 68 (V): HA 4.580 4.580 5.133 -0.553 RESID 68 (V): C 176.850 176.850 175.363 1.487 RESID 68 (V): CA 62.073 62.073 59.746 2.326 RESID 68 (V): CB 33.604 33.604 34.064 -0.460 RESID 68 (V): H 8.681 8.681 8.404 0.277 RESID 69 (C): N 127.080 127.080 126.112 0.968 RESID 69 (C): HA 5.070 5.070 4.761 0.309 RESID 69 (C): CA 58.346 58.346 57.481 0.865 RESID 69 (C): CB 30.770 30.770 29.067 1.703 RESID 69 (C): H 9.455 9.455 9.013 0.442 RESID 70 (K): N 125.480 125.480 123.190 2.290 RESID 70 (K): HA 4.490 4.490 4.559 -0.069 RESID 70 (K): C 174.300 174.300 175.573 -1.273 RESID 70 (K): CA 57.760 57.760 55.919 1.841 RESID 70 (K): CB 33.170 33.170 33.089 0.081 RESID 70 (K): H 9.050 9.050 8.518 0.532 RESID 71 (D): N 116.940 116.940 121.386 -4.446 RESID 71 (D): HA 5.100 5.100 4.900 0.200 RESID 71 (D): CA 51.080 51.080 52.250 -1.170 RESID 71 (D): CB 43.380 43.380 41.093 2.287 RESID 71 (D): H 7.620 7.620 7.536 0.084 RESID 72 (P): HA 3.260 3.260 4.176 -0.916 RESID 72 (P): CA 60.650 60.650 62.706 -2.056 RESID 72 (P): CB 30.040 30.040 30.941 -0.901 RESID 73 (P): HA 4.100 4.100 4.075 0.025 RESID 73 (P): C 174.700 174.700 175.902 -1.202 RESID 73 (P): CA 61.690 61.690 64.284 -2.594 RESID 73 (P): CB 34.040 34.040 31.275 2.765 RESID 74 (Y): N 125.400 125.400 124.543 0.857 RESID 74 (Y): HA 4.850 4.850 4.471 0.379 RESID 74 (Y): C 172.900 172.900 175.542 -2.642 RESID 74 (Y): CA 55.670 55.670 58.096 -2.426 RESID 74 (Y): CB 35.400 35.400 39.190 -3.789 RESID 74 (Y): H 8.960 8.960 8.264 0.696 RESID 75 (K): N 121.400 121.400 119.833 1.567 RESID 75 (K): HA 5.590 5.590 5.052 0.538 RESID 75 (K): C 173.800 173.800 174.512 -0.712 RESID 75 (K): CA 54.650 54.650 54.860 -0.210 RESID 75 (K): CB 35.890 35.890 36.546 -0.656 RESID 75 (K): H 7.670 7.670 7.966 -0.296 RESID 76 (V): N 119.800 119.800 121.439 -1.639 RESID 76 (V): HA 3.890 3.890 4.127 -0.237 RESID 76 (V): C 173.900 173.900 174.443 -0.543 RESID 76 (V): CA 61.730 61.730 60.272 1.458 RESID 76 (V): CB 35.540 35.540 34.926 0.614 RESID 76 (V): H 8.180 8.180 7.775 0.405 RESID 77 (E): N 126.190 126.190 127.676 -1.486 RESID 77 (E): HA 4.950 4.950 4.986 -0.036 RESID 77 (E): C 174.700 174.700 175.258 -0.558 RESID 77 (E): CA 54.940 54.940 55.243 -0.303 RESID 77 (E): CB 31.550 31.550 31.717 -0.167 RESID 77 (E): H 8.270 8.270 8.663 -0.393 RESID 78 (E): N 126.180 126.180 123.302 2.878 RESID 78 (E): HA 4.450 4.450 4.576 -0.126 RESID 78 (E): C 175.400 175.400 174.040 1.360 RESID 78 (E): CA 54.042 54.042 53.988 0.054 RESID 78 (E): CB 37.100 37.100 33.953 3.147 RESID 78 (E): H 7.870 7.870 8.497 -0.627 RESID 79 (S): N 112.109 112.109 113.365 -1.256 RESID 79 (S): HA 5.560 5.560 5.276 0.284 RESID 79 (S): C 172.490 172.490 173.106 -0.616 RESID 79 (S): CA 57.754 57.754 56.928 0.826 RESID 79 (S): CB 65.861 65.861 65.080 0.781 RESID 79 (S): H 7.714 7.714 8.321 -0.607 RESID 80 (G): N 106.048 106.048 111.373 -5.325 RESID 80 (G): C 172.630 172.630 171.832 0.798 RESID 80 (G): CA 46.570 46.570 45.619 0.951 RESID 80 (G): H 8.828 8.828 8.959 -0.131 RESID 81 (Y): N 115.280 115.280 114.331 0.949 RESID 81 (Y): HA 5.680 5.680 5.361 0.319 RESID 81 (Y): C 174.100 174.100 174.064 0.036 RESID 81 (Y): CA 55.500 55.500 57.066 -1.566 RESID 81 (Y): CB 41.340 41.340 39.326 2.014 RESID 81 (Y): H 8.770 8.770 8.108 0.662 RESID 82 (A): N 122.350 122.350 122.734 -0.384 RESID 82 (A): HA 4.400 4.400 4.603 -0.203 RESID 82 (A): CA 52.040 52.040 51.766 0.274 RESID 82 (A): CB 22.400 22.400 21.270 1.130 RESID 82 (A): H 7.160 7.160 7.434 -0.274 RESID 83 (G): N 107.100 107.100 106.676 0.424 RESID 83 (G): C 172.500 172.500 173.538 -1.038 RESID 83 (G): CA 44.610 44.610 44.042 0.568 RESID 83 (G): H 8.220 8.220 8.271 -0.051 RESID 84 (F): N 111.660 111.660 114.737 -3.077 RESID 84 (F): HA 4.690 4.690 4.483 0.207 RESID 84 (F): C 172.460 172.460 173.061 -0.601 RESID 84 (F): CA 56.500 56.500 56.409 0.091 RESID 84 (F): CB 38.580 38.580 39.418 -0.838 RESID 84 (F): H 7.700 7.700 7.906 -0.206 RESID 85 (I): N 117.810 117.810 121.522 -3.712 RESID 85 (I): HA 4.310 4.310 4.074 0.236 RESID 85 (I): CA 59.340 59.340 61.067 -1.727 RESID 85 (I): CB 35.260 35.260 36.949 -1.688 RESID 85 (I): H 8.340 8.340 8.267 0.073 RESID 86 (L): N 108.130 108.130 129.141 -21.011 RESID 86 (L): HA 4.980 4.980 5.043 -0.063 RESID 86 (L): CA 53.200 53.200 50.979 2.221 RESID 86 (L): CB 45.300 45.300 45.291 0.009 RESID 86 (L): H 9.900 9.900 8.734 1.166 RESID 87 (P): HA 5.100 5.100 4.626 0.474 RESID 87 (P): C 175.340 175.340 176.022 -0.682 RESID 87 (P): CA 63.110 63.110 62.877 0.233 RESID 87 (P): CB 31.560 31.560 30.563 0.997 RESID 88 (I): N 126.000 126.000 126.312 -0.312 RESID 88 (I): HA 4.790 4.790 4.336 0.454 RESID 88 (I): C 176.100 176.100 175.042 1.058 RESID 88 (I): CA 60.560 60.560 60.401 0.159 RESID 88 (I): CB 42.000 42.000 40.040 1.960 RESID 88 (I): H 9.380 9.380 9.065 0.315 RESID 89 (E): N 123.900 123.900 125.428 -1.528 RESID 89 (E): HA 5.200 5.200 5.256 -0.056 RESID 89 (E): C 173.800 173.800 175.582 -1.782 RESID 89 (E): CA 53.970 53.970 54.377 -0.407 RESID 89 (E): CB 34.380 34.380 33.103 1.277 RESID 89 (E): H 9.320 9.320 9.019 0.301 RESID 90 (V): N 123.980 123.980 123.848 0.132 RESID 90 (V): HA 4.160 4.160 4.143 0.017 RESID 90 (V): C 174.800 174.800 174.755 0.045 RESID 90 (V): CA 61.990 61.990 61.265 0.725 RESID 90 (V): CB 32.490 32.490 31.832 0.658 RESID 90 (V): H 8.630 8.630 8.358 0.272 RESID 91 (Y): N 124.230 124.230 127.457 -3.227 RESID 91 (Y): HA 4.660 4.660 4.335 0.325 RESID 91 (Y): C 176.800 176.800 175.687 1.113 RESID 91 (Y): CA 56.700 56.700 58.297 -1.597 RESID 91 (Y): CB 40.240 40.240 38.815 1.425 RESID 91 (Y): H 8.640 8.640 8.974 -0.334 RESID 92 (F): N 121.200 121.200 122.247 -1.047 RESID 92 (F): HA 5.660 5.660 5.172 0.488 RESID 92 (F): CA 56.510 56.510 55.132 1.378 RESID 92 (F): CB 42.700 42.700 42.095 0.605 RESID 92 (F): H 8.750 8.750 9.040 -0.290 RESID 93 (K): N 123.450 123.450 121.912 1.538 RESID 93 (K): HA 4.600 4.600 4.598 0.002 RESID 93 (K): C 174.200 174.200 175.362 -1.162 RESID 93 (K): CA 55.180 55.180 55.738 -0.558 RESID 93 (K): CB 31.680 31.680 32.683 -1.003 RESID 93 (K): H 8.560 8.560 8.880 -0.320 RESID 94 (N): N 118.800 118.800 120.051 -1.251 RESID 94 (N): HA 4.440 4.440 4.696 -0.256 RESID 94 (N): CA 51.210 51.210 52.522 -1.312 RESID 94 (N): CB 39.800 39.800 41.064 -1.264 RESID 94 (N): H 7.820 7.820 8.262 -0.442 RESID 95 (K): HA 4.330 4.330 4.512 -0.182 RESID 95 (K): C 175.800 175.800 175.966 -0.166 RESID 95 (K): CA 56.210 56.210 56.627 -0.417 RESID 95 (K): CB 33.010 33.010 33.304 -0.294 RESID 96 (E): N 118.330 118.330 119.880 -1.550 RESID 96 (E): HA 4.510 4.510 4.339 0.171 RESID 96 (E): C 173.200 173.200 176.069 -2.869 RESID 96 (E): CA 54.100 54.100 55.262 -1.162 RESID 96 (E): CB 31.470 31.470 29.524 1.946 RESID 96 (E): H 7.120 7.120 8.046 -0.926 RESID 97 (E): N 115.630 115.630 119.585 -3.955 RESID 97 (E): HA 4.430 4.430 4.165 0.265 RESID 97 (E): CA 54.860 54.860 56.356 -1.496 RESID 97 (E): CB 29.270 29.270 28.679 0.591 RESID 97 (E): H 8.060 8.060 8.304 -0.244 RESID 98 (P): HA 5.000 5.000 4.209 0.791 RESID 98 (P): C 175.900 175.900 176.530 -0.630 RESID 98 (P): CA 62.160 62.160 64.164 -2.004 RESID 98 (P): CB 34.000 34.000 31.832 2.167 RESID 99 (R): N 122.800 122.800 120.261 2.539 RESID 99 (R): HA 4.630 4.630 4.423 0.207 RESID 99 (R): C 175.800 175.800 175.489 0.311 RESID 99 (R): CA 56.490 56.490 55.931 0.559 RESID 99 (R): CB 30.410 30.410 30.374 0.036 RESID 99 (R): H 8.602 8.602 8.565 0.037 RESID 100 (K): N 113.220 113.220 116.228 -3.008 RESID 100 (K): HA 4.940 4.940 4.300 0.640 RESID 100 (K): C 174.100 174.100 174.390 -0.290 RESID 100 (K): CA 53.910 53.910 54.129 -0.219 RESID 100 (K): CB 34.720 34.720 35.753 -1.033 RESID 100 (K): H 7.650 7.650 7.327 0.323 RESID 101 (V): N 116.230 116.230 120.693 -4.463 RESID 101 (V): HA 4.270 4.270 4.104 0.166 RESID 101 (V): C 171.600 171.600 173.671 -2.071 RESID 101 (V): CA 60.260 60.260 59.368 0.892 RESID 101 (V): CB 35.180 35.180 35.331 -0.151 RESID 101 (V): H 8.120 8.120 7.734 0.386 RESID 102 (R): N 124.980 124.980 127.567 -2.587 RESID 102 (R): HA 5.160 5.160 4.779 0.381 RESID 102 (R): C 174.340 174.340 175.091 -0.751 RESID 102 (R): CA 53.750 53.750 54.634 -0.884 RESID 102 (R): CB 33.350 33.350 31.206 2.144 RESID 102 (R): H 7.930 7.930 8.256 -0.326 RESID 103 (F): N 124.590 124.590 126.778 -2.188 RESID 103 (F): HA 4.792 4.792 4.712 0.080 RESID 103 (F): C 174.280 174.280 175.130 -0.850 RESID 103 (F): CA 55.980 55.980 54.751 1.229 RESID 103 (F): CB 42.250 42.250 40.363 1.887 RESID 103 (F): H 9.390 9.390 9.097 0.293 RESID 104 (D): N 124.700 124.700 126.714 -2.014 RESID 104 (D): HA 4.799 4.799 4.796 0.003 RESID 104 (D): C 174.500 174.500 174.889 -0.389 RESID 104 (D): CA 54.390 54.390 54.159 0.231 RESID 104 (D): CB 40.230 40.230 39.885 0.345 RESID 104 (D): H 9.010 9.010 8.947 0.063 RESID 105 (Y): N 129.840 129.840 124.529 5.311 RESID 105 (Y): HA 4.100 4.100 4.491 -0.391 RESID 105 (Y): C 173.100 173.100 173.749 -0.649 RESID 105 (Y): CA 58.680 58.680 57.893 0.787 RESID 105 (Y): CB 41.850 41.850 40.695 1.155 RESID 105 (Y): H 8.140 8.140 8.206 -0.066 RESID 106 (D): N 126.800 126.800 127.700 -0.900 RESID 106 (D): HA 4.220 4.220 4.387 -0.167 RESID 106 (D): C 172.900 172.900 174.620 -1.720 RESID 106 (D): CA 53.510 53.510 53.406 0.104 RESID 106 (D): CB 39.500 39.500 41.241 -1.741 RESID 106 (D): H 7.730 7.730 8.321 -0.591 RESID 107 (L): N 132.150 132.150 128.456 3.694 RESID 107 (L): HA 2.840 2.840 3.359 -0.519 RESID 107 (L): C 172.100 172.100 174.800 -2.700 RESID 107 (L): CA 53.700 53.700 53.675 0.025 RESID 107 (L): CB 39.240 39.240 40.433 -1.193 RESID 107 (L): H 7.770 7.770 7.615 0.155 RESID 108 (F): N 118.960 118.960 121.765 -2.805 RESID 108 (F): HA 4.690 4.690 4.895 -0.205 RESID 108 (F): C 174.300 174.300 173.814 0.486 RESID 108 (F): CA 54.690 54.690 55.361 -0.671 RESID 108 (F): CB 40.290 40.290 40.370 -0.080 RESID 108 (F): H 6.060 6.060 7.211 -1.151 RESID 109 (L): N 118.900 118.900 123.692 -4.792 RESID 109 (L): HA 4.400 4.400 4.805 -0.405 RESID 109 (L): CA 52.160 52.160 53.251 -1.091 RESID 109 (L): CB 43.080 43.080 44.747 -1.667 RESID 109 (L): H 8.388 8.388 8.430 -0.042 RESID 111 (L): HA 4.440 4.440 4.478 -0.038 RESID 111 (L): C 177.300 177.300 176.955 0.345 RESID 111 (L): CA 54.220 54.220 54.779 -0.559 RESID 111 (L): CB 43.870 43.870 42.810 1.060 RESID 112 (E): N 120.660 120.660 123.321 -2.661 RESID 112 (E): HA 4.170 4.170 4.098 0.072 RESID 112 (E): CA 58.460 58.460 58.441 0.018 RESID 112 (E): CB 29.690 29.690 29.980 -0.290 RESID 112 (E): H 8.780 8.780 8.847 -0.067 RESID 113 (G): C 173.900 173.900 173.601 0.299 RESID 113 (G): CA 44.950 44.950 44.866 0.084 RESID 114 (H): N 120.890 120.890 122.223 -1.333 RESID 114 (H): HA 4.906 4.906 5.114 -0.208 RESID 114 (H): CA 54.770 54.770 54.189 0.581 RESID 114 (H): CB 30.590 30.590 31.844 -1.254 RESID 114 (H): H 7.934 7.934 7.980 -0.046 RESID 115 (P): HA 4.800 4.800 5.082 -0.282 RESID 115 (P): CA 62.090 62.090 60.937 1.153 RESID 115 (P): CB 30.680 30.680 31.656 -0.976 RESID 116 (P): C 176.600 176.600 175.463 1.137 RESID 116 (P): CB 32.300 32.300 31.951 0.349 RESID 117 (V): N 127.480 127.480 125.473 2.007 RESID 117 (V): HA 3.790 3.790 4.251 -0.461 RESID 117 (V): CA 62.700 62.700 61.946 0.754 RESID 117 (V): CB 33.200 33.200 33.668 -0.468 RESID 117 (V): H 8.890 8.890 7.845 1.045 RESID 118 (N): HA 4.990 4.990 4.981 0.009 RESID 118 (N): C 172.700 172.700 173.634 -0.934 RESID 118 (N): CA 53.360 53.360 53.306 0.054 RESID 118 (N): CB 39.200 39.200 39.966 -0.766 RESID 119 (H): N 124.930 124.930 125.857 -0.927 RESID 119 (H): HA 4.820 4.820 5.049 -0.229 RESID 119 (H): C 173.500 173.500 172.801 0.699 RESID 119 (H): CA 56.970 56.970 54.894 2.076 RESID 119 (H): CB 34.670 34.670 34.008 0.662 RESID 119 (H): H 8.790 8.790 8.896 -0.106 RESID 120 (L): N 128.280 128.280 124.483 3.797 RESID 120 (L): HA 4.950 4.950 5.184 -0.234 RESID 120 (L): C 174.030 174.030 175.091 -1.061 RESID 120 (L): CA 54.440 54.440 53.487 0.953 RESID 120 (L): CB 46.600 46.600 46.341 0.259 RESID 120 (L): H 7.460 7.460 8.544 -1.084 RESID 121 (R): N 128.060 128.060 121.701 6.359 RESID 121 (R): HA 4.640 4.640 4.697 -0.057 RESID 121 (R): C 173.400 173.400 173.594 -0.194 RESID 121 (R): CA 54.360 54.360 54.777 -0.417 RESID 121 (R): CB 34.260 34.260 32.089 2.171 RESID 121 (R): H 9.860 9.860 9.027 0.833 RESID 122 (C): N 125.290 125.290 120.588 4.702 RESID 122 (C): HA 5.020 5.020 5.250 -0.230 RESID 122 (C): C 174.600 174.600 174.646 -0.046 RESID 122 (C): CA 58.290 58.290 56.642 1.648 RESID 122 (C): CB 28.030 28.030 30.440 -2.410 RESID 122 (C): H 8.835 8.835 8.631 0.204 RESID 123 (E): N 125.920 125.920 123.820 2.100 RESID 123 (E): HA 4.680 4.680 4.394 0.286 RESID 123 (E): C 174.500 174.500 174.753 -0.253 RESID 123 (E): CA 54.420 54.420 55.041 -0.621 RESID 123 (E): CB 32.583 32.583 31.925 0.658 RESID 123 (E): H 8.970 8.970 9.069 -0.099 RESID 124 (K): N 121.837 121.837 122.088 -0.251 RESID 124 (K): HA 4.960 4.960 5.002 -0.042 RESID 124 (K): C 175.700 175.700 175.653 0.047 RESID 124 (K): CA 55.357 55.357 54.933 0.424 RESID 124 (K): CB 34.189 34.189 34.755 -0.566 RESID 124 (K): H 8.652 8.652 8.355 0.297 RESID 125 (L): N 127.000 127.000 129.199 -2.199 RESID 125 (L): HA 4.650 4.650 4.628 0.022 RESID 125 (L): C 175.110 175.110 175.357 -0.247 RESID 125 (L): CA 53.854 53.854 53.894 -0.040 RESID 125 (L): CB 44.267 44.267 43.960 0.307 RESID 125 (L): H 9.175 9.175 9.206 -0.031 RESID 126 (T): N 117.779 117.779 119.434 -1.655 RESID 126 (T): HA 4.650 4.650 4.419 0.231 RESID 126 (T): C 173.200 173.200 173.459 -0.259 RESID 126 (T): CA 62.036 62.036 61.368 0.668 RESID 126 (T): CB 70.284 70.284 69.348 0.936 RESID 126 (T): H 8.331 8.331 8.411 -0.080 RESID 127 (F): N 126.576 126.576 126.253 0.323 RESID 127 (F): HA 4.590 4.590 4.650 -0.060 RESID 127 (F): C 174.860 174.860 174.610 0.250 RESID 127 (F): CA 56.864 56.864 56.413 0.452 RESID 127 (F): CB 39.000 39.000 39.551 -0.551 RESID 127 (F): H 9.051 9.051 8.601 0.450 RESID 128 (N): N 123.040 123.040 124.133 -1.093 RESID 128 (N): HA 4.620 4.620 4.677 -0.057 RESID 128 (N): CA 54.480 54.480 54.100 0.380 RESID 128 (N): CB 39.460 39.460 38.642 0.818 RESID 128 (N): H 8.880 8.880 8.784 0.096 RESID 129 (N): HA 4.760 4.760 4.544 0.216 RESID 129 (N): CA 52.900 52.900 53.504 -0.604 RESID 129 (N): CB 38.730 38.730 37.565 1.165 RESID 130 (P): HA 4.790 4.790 4.684 0.106 RESID 130 (P): C 177.470 177.470 176.690 0.780 RESID 130 (P): CA 62.574 62.574 62.436 0.138 RESID 130 (P): CB 32.310 32.310 32.849 -0.538 RESID 131 (T): N 113.400 113.400 114.697 -1.297 RESID 131 (T): HA 4.300 4.300 4.199 0.101 RESID 131 (T): C 175.200 175.200 176.199 -0.999 RESID 131 (T): CA 62.200 62.200 61.609 0.591 RESID 131 (T): CB 70.600 70.600 70.510 0.090 RESID 131 (T): H 8.950 8.950 8.240 0.710 RESID 132 (E): N 122.199 122.199 124.773 -2.574 RESID 132 (E): HA 4.010 4.010 4.002 0.008 RESID 132 (E): C 178.700 178.700 178.248 0.452 RESID 132 (E): CA 60.294 60.294 60.315 -0.021 RESID 132 (E): CB 29.161 29.161 29.698 -0.537 RESID 132 (E): H 8.932 8.932 9.026 -0.094 RESID 133 (D): N 116.324 116.324 119.561 -3.237 RESID 133 (D): HA 4.330 4.330 4.401 -0.071 RESID 133 (D): C 177.800 177.800 179.247 -1.447 RESID 133 (D): CA 57.546 57.546 57.528 0.018 RESID 133 (D): CB 41.823 41.823 40.612 1.211 RESID 133 (D): H 8.490 8.490 8.226 0.264 RESID 134 (F): N 119.914 119.914 122.637 -2.723 RESID 134 (F): HA 4.610 4.610 4.328 0.282 RESID 134 (F): C 177.300 177.300 176.877 0.423 RESID 134 (F): CA 59.538 59.538 59.453 0.085 RESID 134 (F): CB 39.200 39.200 38.981 0.219 RESID 134 (F): H 7.787 7.787 7.562 0.225 RESID 135 (R): N 119.794 119.794 120.574 -0.780 RESID 135 (R): HA 3.350 3.350 3.580 -0.230 RESID 135 (R): C 177.370 177.370 178.318 -0.948 RESID 135 (R): CA 60.376 60.376 60.065 0.311 RESID 135 (R): CB 30.396 30.396 29.971 0.425 RESID 135 (R): H 9.087 9.087 8.843 0.244 RESID 136 (R): N 114.554 114.554 118.608 -4.054 RESID 136 (R): HA 3.820 3.820 3.890 -0.070 RESID 136 (R): C 178.950 178.950 178.640 0.310 RESID 136 (R): CA 59.800 59.800 59.914 -0.114 RESID 136 (R): CB 30.217 30.217 30.184 0.033 RESID 136 (R): H 7.747 7.747 8.478 -0.731 RESID 137 (K): N 118.298 118.298 119.122 -0.824 RESID 137 (K): HA 3.900 3.900 3.983 -0.083 RESID 137 (K): C 177.980 177.980 179.035 -1.055 RESID 137 (K): CA 60.395 60.395 59.567 0.828 RESID 137 (K): CB 32.447 32.447 32.410 0.037 RESID 137 (K): H 7.154 7.154 7.472 -0.318 RESID 138 (L): N 117.159 117.159 118.647 -1.488 RESID 138 (L): HA 3.420 3.420 3.692 -0.272 RESID 138 (L): C 179.100 179.100 178.526 0.574 RESID 138 (L): CA 57.231 57.231 57.065 0.166 RESID 138 (L): CB 42.328 42.328 41.402 0.926 RESID 138 (L): H 7.709 7.709 7.777 -0.068 RESID 139 (L): N 115.158 115.158 117.427 -2.269 RESID 139 (L): HA 4.150 4.150 4.076 0.074 RESID 139 (L): C 177.600 177.600 178.666 -1.066 RESID 139 (L): CA 55.529 55.529 56.766 -1.237 RESID 139 (L): CB 41.744 41.744 41.921 -0.177 RESID 139 (L): H 7.507 7.507 7.982 -0.475 RESID 140 (K): N 120.256 120.256 118.060 2.196 RESID 140 (K): HA 4.110 4.110 4.026 0.084 RESID 140 (K): C 175.800 175.800 177.039 -1.239 RESID 140 (K): CA 57.052 57.052 57.217 -0.165 RESID 140 (K): CB 32.646 32.646 32.453 0.193 RESID 140 (K): H 7.304 7.304 7.621 -0.317 N HA C CA CB H RESID 5 (A): -2.247 -0.236 ----- 0.794 -1.780 0.089 RESID 6 (S): ----- 0.169 ----- -0.314 0.675 ----- RESID 7 (S): ----- -0.202 ----- 0.002 0.149 ----- RESID 8 (C): ----- -0.200 0.325 1.797 -1.366 ----- RESID 9 (A): -4.042 -0.035 0.271 1.148 0.652 -0.387 RESID 10 (V): -3.972 0.159 -1.189 -0.046 2.451 -0.049 RESID 11 (Q): -0.973 0.186 0.189 -0.371 1.694 0.056 RESID 12 (V): 0.138 0.207 -0.817 0.446 1.670 -0.255 RESID 13 (K): -3.381 -0.104 -0.830 0.440 1.325 -0.312 RESID 14 (L): -5.410 -0.222 -0.211 -0.158 1.242 0.305 RESID 15 (E): -1.952 -0.181 -1.222 0.830 -0.860 -0.194 RESID 16 (L): -2.279 -0.217 -1.512 0.389 2.453 -0.042 RESID 17 (G): -0.354 ----- -2.013 1.713 ----- -1.243 RESID 18 (H): -7.223 -0.269 -0.329 -0.793 1.686 -0.984 RESID 19 (R): -4.084 0.261 1.548 -0.588 -0.334 0.119 RESID 20 (A): -1.955 -0.125 0.646 1.428 0.539 -0.383 RESID 21 (Q): 0.411 0.349 ----- -0.016 0.099 0.275 RESID 22 (V): ----- -1.060 1.021 3.134 -2.258 ----- RESID 23 (R): 0.682 -0.479 ----- 1.490 1.226 0.241 RESID 24 (K): ----- -0.101 0.746 0.655 -0.580 ----- RESID 25 (K): -3.402 0.210 ----- -0.558 1.951 -0.015 RESID 26 (P): ----- 0.204 0.564 -0.160 0.016 ----- RESID 27 (T): -3.607 0.374 0.348 -0.302 1.563 0.302 RESID 28 (V): -0.936 0.080 1.012 0.101 -0.234 0.390 RESID 29 (E): 0.009 -0.307 0.400 1.953 -1.361 0.108 RESID 30 (G): -2.420 ----- 0.911 -0.788 ----- 0.100 RESID 31 (F): 0.260 -0.148 0.374 1.240 -3.661 0.152 RESID 32 (T): -3.908 -0.107 0.790 -0.109 0.368 -1.335 RESID 33 (H): -0.304 0.270 0.092 0.367 4.118 0.239 RESID 34 (D): -5.057 0.028 -0.265 -1.048 0.112 -0.086 RESID 35 (W): -0.708 0.088 1.449 0.044 1.709 0.408 RESID 36 (M): -1.466 -0.112 -0.640 0.614 -1.360 0.181 RESID 37 (V): 4.613 0.175 -2.089 -1.316 1.678 0.131 RESID 38 (F): -1.802 0.679 -2.154 -0.644 -0.443 -0.730 RESID 39 (V): -4.349 -0.638 0.322 1.482 1.848 -0.630 RESID 40 (R): -0.029 0.094 -0.504 -0.837 0.977 1.165 RESID 41 (G): 1.049 ----- ----- 1.345 ----- 0.303 RESID 42 (P): ----- 0.182 0.137 -0.149 -0.332 ----- RESID 43 (E): 0.845 -0.341 -1.642 -0.568 -0.874 0.222 RESID 44 (H): -4.455 0.126 1.460 -0.095 -0.230 -0.296 RESID 45 (S): -1.205 0.185 -0.537 0.892 1.762 0.384 RESID 46 (N): -0.751 0.165 0.735 -0.141 -1.851 1.012 RESID 47 (I): -6.107 0.832 -0.847 -0.065 -1.570 -0.441 RESID 48 (Q): 3.810 0.132 -1.030 -0.289 -0.800 0.293 RESID 49 (H): -0.996 0.177 -0.511 0.139 1.008 -0.144 RESID 50 (F): -2.851 0.307 -0.467 -0.110 1.302 0.073 RESID 51 (V): 7.248 -0.454 -0.052 1.721 -1.358 -0.247 RESID 52 (E): 3.219 -0.378 -0.169 0.281 -0.112 0.376 RESID 53 (K): -6.173 -0.263 -1.945 0.270 -1.896 -0.575 RESID 54 (V): 2.761 0.099 -0.375 -0.239 -1.869 0.238 RESID 55 (V): 3.963 -0.463 -0.034 0.052 -2.819 0.246 RESID 56 (F): 1.712 -0.330 -0.316 -0.141 -1.405 -0.033 RESID 57 (H): -0.547 -0.127 -0.385 0.171 1.522 0.126 RESID 58 (L): -1.511 -0.136 -2.643 0.461 -1.228 1.169 RESID 59 (H): 0.562 ----- -1.320 3.601 0.479 -2.689 RESID 60 (E): -3.515 -0.076 -1.995 -0.438 0.076 -0.605 RESID 61 (S): 2.993 -0.022 ----- 0.534 -0.029 0.630 RESID 62 (F): 2.113 -0.003 ----- 2.558 -0.416 0.518 RESID 63 (P): ----- -0.071 -0.049 -0.533 -0.092 ----- RESID 64 (R): -4.474 0.043 ----- -0.402 0.248 0.115 RESID 65 (P): ----- -0.393 -1.347 1.861 -0.085 ----- RESID 66 (K): -1.264 -0.476 -0.475 -0.150 -0.274 -0.216 RESID 67 (R): -0.140 0.099 -0.257 0.330 -1.943 -0.008 RESID 68 (V): 5.015 -0.553 1.487 2.326 -0.460 0.277 RESID 69 (C): 0.968 0.309 ----- 0.865 1.703 0.442 RESID 70 (K): 2.290 -0.069 -1.273 1.841 0.081 0.532 RESID 71 (D): -4.446 0.200 ----- -1.170 2.287 0.084 RESID 72 (P): ----- -0.916 ----- -2.056 -0.901 ----- RESID 73 (P): ----- 0.025 -1.202 -2.594 2.765 ----- RESID 74 (Y): 0.857 0.379 -2.642 -2.426 -3.789 0.696 RESID 75 (K): 1.567 0.538 -0.712 -0.210 -0.656 -0.296 RESID 76 (V): -1.639 -0.237 -0.543 1.458 0.614 0.405 RESID 77 (E): -1.486 -0.036 -0.558 -0.303 -0.167 -0.393 RESID 78 (E): 2.878 -0.126 1.360 0.054 3.147 -0.627 RESID 79 (S): -1.256 0.284 -0.616 0.826 0.781 -0.607 RESID 80 (G): -5.325 ----- 0.798 0.951 ----- -0.131 RESID 81 (Y): 0.949 0.319 0.036 -1.566 2.014 0.662 RESID 82 (A): -0.384 -0.203 ----- 0.274 1.130 -0.274 RESID 83 (G): 0.424 ----- -1.038 0.568 ----- -0.051 RESID 84 (F): -3.077 0.207 -0.601 0.091 -0.838 -0.206 RESID 85 (I): -3.712 0.236 ----- -1.727 -1.688 0.073 RESID 86 (L): -21.011 -0.063 ----- 2.221 0.009 1.166 RESID 87 (P): ----- 0.474 -0.682 0.233 0.997 ----- RESID 88 (I): -0.312 0.454 1.058 0.159 1.960 0.315 RESID 89 (E): -1.528 -0.056 -1.782 -0.407 1.277 0.301 RESID 90 (V): 0.132 0.017 0.045 0.725 0.658 0.272 RESID 91 (Y): -3.227 0.325 1.113 -1.597 1.425 -0.334 RESID 92 (F): -1.047 0.488 ----- 1.378 0.605 -0.290 RESID 93 (K): 1.538 0.002 -1.162 -0.558 -1.003 -0.320 RESID 94 (N): -1.251 -0.256 ----- -1.312 -1.264 -0.442 RESID 95 (K): ----- -0.182 -0.166 -0.417 -0.294 ----- RESID 96 (E): -1.550 0.171 -2.869 -1.162 1.946 -0.926 RESID 97 (E): -3.955 0.265 ----- -1.496 0.591 -0.244 RESID 98 (P): ----- 0.791 -0.630 -2.004 2.167 ----- RESID 99 (R): 2.539 0.207 0.311 0.559 0.036 0.037 RESID 100 (K): -3.008 0.640 -0.290 -0.219 -1.033 0.323 RESID 101 (V): -4.463 0.166 -2.071 0.892 -0.151 0.386 RESID 102 (R): -2.587 0.381 -0.751 -0.884 2.144 -0.326 RESID 103 (F): -2.188 0.080 -0.850 1.229 1.887 0.293 RESID 104 (D): -2.014 0.003 -0.389 0.231 0.345 0.063 RESID 105 (Y): 5.311 -0.391 -0.649 0.787 1.155 -0.066 RESID 106 (D): -0.900 -0.167 -1.720 0.104 -1.741 -0.591 RESID 107 (L): 3.694 -0.519 -2.700 0.025 -1.193 0.155 RESID 108 (F): -2.805 -0.205 0.486 -0.671 -0.080 -1.151 RESID 109 (L): -4.792 -0.405 ----- -1.091 -1.667 -0.042 RESID 111 (L): ----- -0.038 0.345 -0.559 1.060 ----- RESID 112 (E): -2.661 0.072 ----- 0.018 -0.290 -0.067 RESID 113 (G): ----- ----- 0.299 0.084 ----- ----- RESID 114 (H): -1.333 -0.208 ----- 0.581 -1.254 -0.046 RESID 115 (P): ----- -0.282 ----- 1.153 -0.976 ----- RESID 116 (P): ----- ----- 1.137 ----- 0.349 ----- RESID 117 (V): 2.007 -0.461 ----- 0.754 -0.468 1.045 RESID 118 (N): ----- 0.009 -0.934 0.054 -0.766 ----- RESID 119 (H): -0.927 -0.229 0.699 2.076 0.662 -0.106 RESID 120 (L): 3.797 -0.234 -1.061 0.953 0.259 -1.084 RESID 121 (R): 6.359 -0.057 -0.194 -0.417 2.171 0.833 RESID 122 (C): 4.702 -0.230 -0.046 1.648 -2.410 0.204 RESID 123 (E): 2.100 0.286 -0.253 -0.621 0.658 -0.099 RESID 124 (K): -0.251 -0.042 0.047 0.424 -0.566 0.297 RESID 125 (L): -2.199 0.022 -0.247 -0.040 0.307 -0.031 RESID 126 (T): -1.655 0.231 -0.259 0.668 0.936 -0.080 RESID 127 (F): 0.323 -0.060 0.250 0.452 -0.551 0.450 RESID 128 (N): -1.093 -0.057 ----- 0.380 0.818 0.096 RESID 129 (N): ----- 0.216 ----- -0.604 1.165 ----- RESID 130 (P): ----- 0.106 0.780 0.138 -0.538 ----- RESID 131 (T): -1.297 0.101 -0.999 0.591 0.090 0.710 RESID 132 (E): -2.574 0.008 0.452 -0.021 -0.537 -0.094 RESID 133 (D): -3.237 -0.071 -1.447 0.018 1.211 0.264 RESID 134 (F): -2.723 0.282 0.423 0.085 0.219 0.225 RESID 135 (R): -0.780 -0.230 -0.948 0.311 0.425 0.244 RESID 136 (R): -4.054 -0.070 0.310 -0.114 0.033 -0.731 RESID 137 (K): -0.824 -0.083 -1.055 0.828 0.037 -0.318 RESID 138 (L): -1.488 -0.272 0.574 0.166 0.926 -0.068 RESID 139 (L): -2.269 0.074 -1.066 -1.237 -0.177 -0.475 RESID 140 (K): 2.196 0.084 -1.239 -0.165 0.193 -0.317 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 114 Average Difference: 1.063 +/- 3.388 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 139 Average Difference: 0.022 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 110 Average Difference: 0.355 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 135 Average Difference: -0.183 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 130 Average Difference: -0.162 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 114 Average Difference: 0.017 +/- 0.540 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.514 0.286 RESID 4 (M): CA 55.350 55.350 56.415 -1.065 RESID 4 (M): CB 32.880 32.880 33.211 -0.331 RESID 5 (A): N 125.230 125.230 120.947 4.283 RESID 5 (A): HA 4.350 4.350 4.442 -0.092 RESID 5 (A): CA 52.430 52.430 51.765 0.665 RESID 5 (A): CB 19.370 19.370 19.591 -0.221 RESID 5 (A): H 8.320 8.320 8.071 0.249 RESID 6 (S): HA 4.490 4.490 4.650 -0.160 RESID 6 (S): CA 58.200 58.200 57.890 0.310 RESID 6 (S): CB 63.700 63.700 62.893 0.807 RESID 7 (S): HA 4.530 4.530 4.847 -0.317 RESID 7 (S): CA 58.200 58.200 57.661 0.539 RESID 7 (S): CB 63.700 63.700 63.475 0.225 RESID 8 (C): HA 4.610 4.610 4.572 0.038 RESID 8 (C): C 173.500 173.500 173.327 0.173 RESID 8 (C): CA 58.340 58.340 58.295 0.045 RESID 8 (C): CB 28.490 28.490 28.565 -0.075 RESID 9 (A): N 124.700 124.700 128.903 -4.203 RESID 9 (A): HA 4.790 4.790 4.863 -0.073 RESID 9 (A): C 177.400 177.400 176.853 0.547 RESID 9 (A): CA 52.070 52.070 51.245 0.825 RESID 9 (A): CB 20.629 20.629 19.751 0.878 RESID 9 (A): H 7.960 7.960 8.592 -0.632 RESID 10 (V): N 120.124 120.124 124.497 -4.373 RESID 10 (V): HA 4.290 4.290 4.165 0.125 RESID 10 (V): C 173.900 173.900 175.045 -1.145 RESID 10 (V): CA 61.550 61.550 61.461 0.089 RESID 10 (V): CB 34.900 34.900 32.754 2.146 RESID 10 (V): H 8.424 8.424 8.593 -0.169 RESID 11 (Q): N 125.818 125.818 126.058 -0.240 RESID 11 (Q): HA 5.560 5.560 5.443 0.117 RESID 11 (Q): C 175.400 175.400 175.104 0.296 RESID 11 (Q): CA 54.123 54.123 54.276 -0.153 RESID 11 (Q): CB 32.029 32.029 30.838 1.191 RESID 11 (Q): H 8.636 8.636 8.521 0.115 RESID 12 (V): N 119.106 119.106 118.400 0.706 RESID 12 (V): HA 4.630 4.630 4.438 0.192 RESID 12 (V): C 173.800 173.800 174.617 -0.817 RESID 12 (V): CA 59.800 59.800 59.321 0.479 RESID 12 (V): CB 35.711 35.711 34.195 1.516 RESID 12 (V): H 8.827 8.827 9.076 -0.249 RESID 13 (K): N 121.700 121.700 125.350 -3.650 RESID 13 (K): HA 5.200 5.200 5.334 -0.134 RESID 13 (K): C 175.030 175.030 175.905 -0.875 RESID 13 (K): CA 55.430 55.430 54.993 0.437 RESID 13 (K): CB 35.920 35.920 34.277 1.643 RESID 13 (K): H 8.234 8.234 8.575 -0.341 RESID 14 (L): N 119.100 119.100 124.792 -5.692 RESID 14 (L): HA 4.950 4.950 5.218 -0.268 RESID 14 (L): C 175.110 175.110 175.386 -0.276 RESID 14 (L): CA 53.357 53.357 53.445 -0.088 RESID 14 (L): CB 46.921 46.921 45.682 1.239 RESID 14 (L): H 8.840 8.840 8.369 0.471 RESID 15 (E): N 120.978 120.978 122.792 -1.814 RESID 15 (E): HA 4.990 4.990 5.213 -0.223 RESID 15 (E): C 173.800 173.800 174.979 -1.179 RESID 15 (E): CA 55.428 55.428 54.559 0.869 RESID 15 (E): CB 31.826 31.826 32.776 -0.950 RESID 15 (E): H 9.181 9.181 9.310 -0.129 RESID 16 (L): N 124.438 124.438 126.359 -1.921 RESID 16 (L): HA 5.110 5.110 5.296 -0.186 RESID 16 (L): C 174.700 174.700 176.223 -1.523 RESID 16 (L): CA 53.076 53.076 52.788 0.288 RESID 16 (L): CB 44.892 44.892 42.580 2.312 RESID 16 (L): H 8.891 8.891 8.843 0.048 RESID 17 (G): N 108.067 108.067 108.452 -0.385 RESID 17 (G): C 170.350 170.350 172.365 -2.015 RESID 17 (G): CA 46.984 46.984 45.465 1.519 RESID 17 (G): H 7.227 7.227 8.499 -1.272 RESID 18 (H): N 111.200 111.200 117.996 -6.796 RESID 18 (H): HA 5.620 5.620 5.758 -0.138 RESID 18 (H): C 172.400 172.400 172.751 -0.351 RESID 18 (H): CA 54.940 54.940 55.706 -0.766 RESID 18 (H): CB 34.160 34.160 32.272 1.888 RESID 18 (H): H 8.150 8.150 9.088 -0.938 RESID 19 (R): N 117.800 117.800 121.910 -4.110 RESID 19 (R): HA 5.100 5.100 4.971 0.129 RESID 19 (R): C 175.800 175.800 174.730 1.070 RESID 19 (R): CA 53.500 53.500 53.959 -0.459 RESID 19 (R): CB 34.650 34.650 34.128 0.522 RESID 19 (R): H 9.010 9.010 8.987 0.023 RESID 20 (A): N 120.390 120.390 122.124 -1.734 RESID 20 (A): HA 5.530 5.530 5.574 -0.043 RESID 20 (A): C 175.800 175.800 175.096 0.704 RESID 20 (A): CA 52.190 52.190 51.186 1.004 RESID 20 (A): CB 23.750 23.750 23.045 0.705 RESID 20 (A): H 8.070 8.070 8.690 -0.620 RESID 21 (Q): N 121.790 121.790 122.136 -0.346 RESID 21 (Q): HA 5.230 5.230 4.870 0.360 RESID 21 (Q): CA 54.330 54.330 54.098 0.232 RESID 21 (Q): CB 32.900 32.900 33.303 -0.403 RESID 21 (Q): H 9.240 9.240 8.842 0.398 RESID 22 (V): HA 3.630 3.630 4.351 -0.721 RESID 22 (V): C 176.500 176.500 175.155 1.345 RESID 22 (V): CA 63.030 63.030 60.061 2.969 RESID 22 (V): CB 31.600 31.600 33.552 -1.952 RESID 23 (R): N 127.840 127.840 127.246 0.594 RESID 23 (R): HA 4.130 4.130 4.586 -0.456 RESID 23 (R): CA 56.600 56.600 55.254 1.346 RESID 23 (R): CB 32.150 32.150 30.927 1.223 RESID 23 (R): H 8.720 8.720 8.310 0.410 RESID 24 (K): HA 4.040 4.040 4.131 -0.091 RESID 24 (K): C 176.960 176.960 176.272 0.688 RESID 24 (K): CA 58.800 58.800 57.966 0.834 RESID 24 (K): CB 32.060 32.060 32.562 -0.502 RESID 25 (K): N 115.870 115.870 118.744 -2.874 RESID 25 (K): HA 4.830 4.830 4.644 0.186 RESID 25 (K): CA 52.960 52.960 53.004 -0.044 RESID 25 (K): CB 35.080 35.080 33.592 1.488 RESID 25 (K): H 7.720 7.720 7.670 0.050 RESID 26 (P): HA 4.830 4.830 4.733 0.097 RESID 26 (P): C 177.400 177.400 176.685 0.715 RESID 26 (P): CA 62.650 62.650 62.471 0.180 RESID 26 (P): CB 32.390 32.390 32.691 -0.301 RESID 27 (T): N 111.270 111.270 113.553 -2.283 RESID 27 (T): HA 4.530 4.530 4.280 0.250 RESID 27 (T): C 177.300 177.300 176.797 0.503 RESID 27 (T): CA 61.300 61.300 60.527 0.773 RESID 27 (T): CB 71.460 71.460 69.903 1.557 RESID 27 (T): H 8.380 8.380 8.024 0.356 RESID 28 (V): N 121.170 121.170 122.828 -1.658 RESID 28 (V): HA 3.883 3.883 3.804 0.079 RESID 28 (V): C 177.030 177.030 176.104 0.926 RESID 28 (V): CA 65.200 65.200 65.096 0.104 RESID 28 (V): CB 31.400 31.400 31.651 -0.251 RESID 28 (V): H 8.910 8.910 8.507 0.403 RESID 29 (E): N 116.800 116.800 118.711 -1.911 RESID 29 (E): HA 3.920 3.920 4.128 -0.208 RESID 29 (E): C 176.200 176.200 175.992 0.208 RESID 29 (E): CA 57.250 57.250 55.416 1.834 RESID 29 (E): CB 28.170 28.170 29.342 -1.172 RESID 29 (E): H 7.990 7.990 7.957 0.033 RESID 30 (G): N 105.500 105.500 107.126 -1.626 RESID 30 (G): C 174.900 174.900 173.758 1.142 RESID 30 (G): CA 44.460 44.460 45.104 -0.644 RESID 30 (G): H 7.950 7.950 7.580 0.370 RESID 31 (F): N 119.300 119.300 118.905 0.395 RESID 31 (F): HA 4.760 4.760 4.919 -0.159 RESID 31 (F): C 176.400 176.400 175.766 0.634 RESID 31 (F): CA 55.900 55.900 54.473 1.427 RESID 31 (F): CB 35.500 35.500 39.057 -3.557 RESID 31 (F): H 7.520 7.520 7.383 0.137 RESID 32 (T): N 112.300 112.300 115.642 -3.342 RESID 32 (T): HA 4.330 4.330 4.447 -0.117 RESID 32 (T): C 175.200 175.200 174.387 0.813 RESID 32 (T): CA 62.780 62.780 62.693 0.087 RESID 32 (T): CB 70.350 70.350 70.093 0.257 RESID 32 (T): H 7.770 7.770 9.030 -1.260 RESID 33 (H): N 121.900 121.900 122.125 -0.225 RESID 33 (H): HA 5.500 5.500 5.164 0.336 RESID 33 (H): C 173.880 173.880 173.757 0.123 RESID 33 (H): CA 56.780 56.780 56.883 -0.103 RESID 33 (H): CB 35.640 35.640 31.971 3.669 RESID 33 (H): H 9.110 9.110 8.859 0.251 RESID 34 (D): N 120.300 120.300 124.652 -4.352 RESID 34 (D): HA 5.400 5.400 5.472 -0.072 RESID 34 (D): C 175.100 175.100 175.444 -0.344 RESID 34 (D): CA 53.310 53.310 53.563 -0.253 RESID 34 (D): CB 43.100 43.100 43.213 -0.113 RESID 34 (D): H 8.810 8.810 8.796 0.014 RESID 35 (W): N 119.800 119.800 118.631 1.169 RESID 35 (W): HA 5.730 5.730 5.351 0.379 RESID 35 (W): C 174.900 174.900 173.241 1.659 RESID 35 (W): CA 54.900 54.900 55.293 -0.393 RESID 35 (W): CB 35.070 35.070 32.885 2.185 RESID 35 (W): H 9.250 9.250 8.861 0.389 RESID 36 (M): N 120.980 120.980 122.595 -1.615 RESID 36 (M): HA 5.750 5.750 5.853 -0.103 RESID 36 (M): C 173.700 173.700 174.587 -0.887 RESID 36 (M): CA 54.830 54.830 53.986 0.844 RESID 36 (M): CB 35.220 35.220 36.227 -1.007 RESID 36 (M): H 9.080 9.080 8.491 0.589 RESID 37 (V): N 126.220 126.220 122.501 3.719 RESID 37 (V): HA 5.310 5.310 4.911 0.399 RESID 37 (V): C 172.300 172.300 174.321 -2.021 RESID 37 (V): CA 58.540 58.540 60.379 -1.839 RESID 37 (V): CB 35.070 35.070 33.028 2.042 RESID 37 (V): H 9.080 9.080 8.916 0.164 RESID 38 (F): N 120.640 120.640 123.614 -2.974 RESID 38 (F): HA 5.970 5.970 5.256 0.714 RESID 38 (F): C 172.960 172.960 174.970 -2.010 RESID 38 (F): CA 56.130 56.130 56.839 -0.709 RESID 38 (F): CB 43.000 43.000 43.017 -0.017 RESID 38 (F): H 8.320 8.320 9.065 -0.745 RESID 39 (V): N 116.500 116.500 121.173 -4.673 RESID 39 (V): HA 5.010 5.010 5.719 -0.709 RESID 39 (V): C 174.700 174.700 174.470 0.230 RESID 39 (V): CA 61.640 61.640 59.739 1.901 RESID 39 (V): CB 35.400 35.400 33.886 1.514 RESID 39 (V): H 8.580 8.580 9.463 -0.883 RESID 40 (R): N 124.100 124.100 124.344 -0.244 RESID 40 (R): HA 5.080 5.080 4.855 0.225 RESID 40 (R): C 173.800 173.800 174.228 -0.428 RESID 40 (R): CA 54.930 54.930 55.519 -0.589 RESID 40 (R): CB 33.580 33.580 32.688 0.893 RESID 40 (R): H 9.880 9.880 8.636 1.244 RESID 41 (G): N 107.640 107.640 106.707 0.933 RESID 41 (G): CA 43.970 43.970 42.481 1.489 RESID 41 (G): H 8.910 8.910 8.541 0.369 RESID 42 (P): HA 4.490 4.490 4.343 0.147 RESID 42 (P): C 177.300 177.300 176.822 0.478 RESID 42 (P): CA 62.440 62.440 62.355 0.085 RESID 42 (P): CB 32.110 32.110 32.409 -0.299 RESID 43 (E): N 121.050 121.050 122.004 -0.954 RESID 43 (E): HA 3.790 3.790 3.977 -0.187 RESID 43 (E): C 176.110 176.110 176.220 -0.110 RESID 43 (E): CA 57.850 57.850 58.369 -0.519 RESID 43 (E): CB 27.850 27.850 28.274 -0.424 RESID 43 (E): H 9.060 9.060 8.727 0.333 RESID 44 (H): N 114.100 114.100 115.242 -1.142 RESID 44 (H): HA 4.351 4.351 4.265 0.086 RESID 44 (H): C 175.170 175.170 174.442 0.728 RESID 44 (H): CA 57.650 57.650 57.890 -0.240 RESID 44 (H): CB 28.370 28.370 29.097 -0.727 RESID 44 (H): H 8.420 8.420 8.616 -0.196 RESID 45 (S): N 115.540 115.540 117.672 -2.132 RESID 45 (S): HA 4.560 4.560 4.702 -0.142 RESID 45 (S): C 173.700 173.700 173.400 0.300 RESID 45 (S): CA 58.710 58.710 57.483 1.226 RESID 45 (S): CB 65.040 65.040 63.763 1.277 RESID 45 (S): H 7.870 7.870 7.915 -0.045 RESID 46 (N): N 123.900 123.900 124.298 -0.398 RESID 46 (N): HA 5.120 5.120 5.016 0.104 RESID 46 (N): C 176.300 176.300 175.678 0.622 RESID 46 (N): CA 52.690 52.690 52.498 0.192 RESID 46 (N): CB 38.730 38.730 41.250 -2.520 RESID 46 (N): H 9.480 9.480 8.596 0.884 RESID 47 (I): N 115.240 115.240 121.940 -6.700 RESID 47 (I): HA 3.940 3.940 3.165 0.775 RESID 47 (I): C 176.000 176.000 176.649 -0.649 RESID 47 (I): CA 63.200 63.200 62.984 0.216 RESID 47 (I): CB 36.700 36.700 38.147 -1.447 RESID 47 (I): H 8.170 8.170 8.662 -0.492 RESID 48 (Q): N 123.200 123.200 119.924 3.276 RESID 48 (Q): HA 4.280 4.280 4.131 0.149 RESID 48 (Q): C 175.670 175.670 176.671 -1.001 RESID 48 (Q): CA 57.900 57.900 57.841 0.059 RESID 48 (Q): CB 26.990 26.990 27.349 -0.359 RESID 48 (Q): H 8.850 8.850 8.600 0.250 RESID 49 (H): N 115.400 115.400 116.666 -1.266 RESID 49 (H): HA 4.570 4.570 4.418 0.152 RESID 49 (H): C 176.380 176.380 177.150 -0.770 RESID 49 (H): CA 58.750 58.750 58.509 0.241 RESID 49 (H): CB 31.620 31.620 30.744 0.876 RESID 49 (H): H 7.400 7.400 7.480 -0.080 RESID 50 (F): N 109.800 109.800 113.760 -3.960 RESID 50 (F): HA 5.230 5.230 4.942 0.288 RESID 50 (F): C 173.800 173.800 174.105 -0.305 RESID 50 (F): CA 56.660 56.660 56.689 -0.029 RESID 50 (F): CB 41.000 41.000 39.641 1.359 RESID 50 (F): H 7.570 7.570 7.573 -0.003 RESID 51 (V): N 127.810 127.810 120.620 7.190 RESID 51 (V): HA 4.370 4.370 4.799 -0.429 RESID 51 (V): C 174.500 174.500 174.617 -0.117 RESID 51 (V): CA 63.000 63.000 61.611 1.389 RESID 51 (V): CB 33.280 33.280 34.806 -1.526 RESID 51 (V): H 7.810 7.810 8.084 -0.274 RESID 52 (E): N 130.700 130.700 127.908 2.792 RESID 52 (E): HA 3.980 3.980 4.480 -0.500 RESID 52 (E): C 175.400 175.400 175.659 -0.259 RESID 52 (E): CA 58.100 58.100 57.353 0.747 RESID 52 (E): CB 31.580 31.580 32.065 -0.484 RESID 52 (E): H 9.380 9.380 9.006 0.374 RESID 53 (K): N 109.200 109.200 113.619 -4.419 RESID 53 (K): HA 4.800 4.800 4.997 -0.197 RESID 53 (K): C 172.300 172.300 174.549 -2.249 RESID 53 (K): CA 54.840 54.840 54.418 0.422 RESID 53 (K): CB 34.250 34.250 36.099 -1.849 RESID 53 (K): H 7.190 7.190 7.400 -0.210 RESID 54 (V): N 120.380 120.380 117.634 2.746 RESID 54 (V): HA 4.770 4.770 4.673 0.097 RESID 54 (V): C 173.600 173.600 173.891 -0.291 RESID 54 (V): CA 61.040 61.040 61.467 -0.427 RESID 54 (V): CB 34.700 34.700 36.658 -1.958 RESID 54 (V): H 8.450 8.450 8.310 0.140 RESID 55 (V): N 126.920 126.920 122.649 4.271 RESID 55 (V): HA 4.700 4.700 5.147 -0.447 RESID 55 (V): C 173.800 173.800 173.769 0.031 RESID 55 (V): CA 60.870 60.870 60.719 0.151 RESID 55 (V): CB 34.100 34.100 36.967 -2.867 RESID 55 (V): H 9.260 9.260 9.074 0.186 RESID 56 (F): N 126.130 126.130 123.647 2.483 RESID 56 (F): HA 4.690 4.690 5.019 -0.329 RESID 56 (F): C 174.000 174.000 174.187 -0.187 RESID 56 (F): CA 56.580 56.580 56.629 -0.049 RESID 56 (F): CB 40.890 40.890 42.982 -2.092 RESID 56 (F): H 9.290 9.290 9.251 0.039 RESID 57 (H): N 124.180 124.180 123.338 0.842 RESID 57 (H): HA 4.800 4.800 5.055 -0.255 RESID 57 (H): C 174.700 174.700 174.776 -0.076 RESID 57 (H): CA 55.320 55.320 55.050 0.271 RESID 57 (H): CB 30.100 30.100 29.252 0.848 RESID 57 (H): H 8.690 8.690 8.495 0.195 RESID 58 (L): N 122.050 122.050 122.738 -0.688 RESID 58 (L): HA 4.240 4.240 4.409 -0.169 RESID 58 (L): C 174.400 174.400 176.951 -2.551 RESID 58 (L): CA 55.410 55.410 54.741 0.669 RESID 58 (L): CB 41.160 41.160 42.456 -1.296 RESID 58 (L): H 9.050 9.050 8.275 0.775 RESID 59 (H): N 118.510 118.510 118.584 -0.074 RESID 59 (H): C 175.300 175.300 176.833 -1.533 RESID 59 (H): CA 59.110 59.110 55.847 3.263 RESID 59 (H): CB 30.930 30.930 30.884 0.046 RESID 59 (H): H 5.160 5.160 7.829 -2.669 RESID 60 (E): N 122.190 122.190 125.402 -3.212 RESID 60 (E): HA 3.960 3.960 4.031 -0.071 RESID 60 (E): C 175.130 175.130 177.115 -1.985 RESID 60 (E): CA 59.010 59.010 58.983 0.028 RESID 60 (E): CB 28.820 28.820 28.953 -0.133 RESID 60 (E): H 7.960 7.960 8.633 -0.673 RESID 61 (S): N 116.940 116.940 113.361 3.579 RESID 61 (S): HA 4.200 4.200 4.323 -0.123 RESID 61 (S): CA 60.010 60.010 59.725 0.285 RESID 61 (S): CB 63.140 63.140 63.604 -0.464 RESID 61 (S): H 8.540 8.540 8.174 0.366 RESID 62 (F): N 123.700 123.700 121.770 1.930 RESID 62 (F): HA 4.550 4.550 4.531 0.019 RESID 62 (F): CA 57.940 57.940 55.903 2.037 RESID 62 (F): CB 38.400 38.400 38.968 -0.568 RESID 62 (F): H 8.640 8.640 8.108 0.532 RESID 63 (P): HA 4.410 4.410 4.501 -0.091 RESID 63 (P): C 176.400 176.400 176.342 0.058 RESID 63 (P): CA 62.600 62.600 63.216 -0.616 RESID 63 (P): CB 31.860 31.860 31.947 -0.087 RESID 64 (R): N 116.840 116.840 121.453 -4.613 RESID 64 (R): HA 4.100 4.100 4.072 0.028 RESID 64 (R): CA 55.610 55.610 56.075 -0.465 RESID 64 (R): CB 28.830 28.830 28.727 0.103 RESID 64 (R): H 8.890 8.890 8.761 0.129 RESID 65 (P): HA 3.990 3.990 4.401 -0.411 RESID 65 (P): C 175.800 175.800 177.004 -1.204 RESID 65 (P): CA 65.810 65.810 64.064 1.746 RESID 65 (P): CB 31.880 31.880 32.020 -0.140 RESID 66 (K): N 119.035 119.035 119.974 -0.939 RESID 66 (K): HA 4.610 4.610 5.227 -0.617 RESID 66 (K): C 175.400 175.400 175.860 -0.460 RESID 66 (K): CA 55.453 55.453 55.070 0.383 RESID 66 (K): CB 31.730 31.730 32.406 -0.676 RESID 66 (K): H 7.630 7.630 7.845 -0.215 RESID 67 (R): N 127.394 127.394 127.115 0.279 RESID 67 (R): HA 4.740 4.740 4.666 0.074 RESID 67 (R): C 174.500 174.500 174.699 -0.199 RESID 67 (R): CA 52.800 52.800 52.873 -0.073 RESID 67 (R): CB 29.714 29.714 32.176 -2.462 RESID 67 (R): H 8.855 8.855 8.486 0.369 RESID 68 (V): N 124.388 124.388 119.356 5.032 RESID 68 (V): HA 4.580 4.580 5.084 -0.504 RESID 68 (V): C 176.850 176.850 175.291 1.559 RESID 68 (V): CA 62.073 62.073 59.798 2.275 RESID 68 (V): CB 33.604 33.604 33.936 -0.332 RESID 68 (V): H 8.681 8.681 8.382 0.299 RESID 69 (C): N 127.080 127.080 125.985 1.095 RESID 69 (C): HA 5.070 5.070 4.760 0.310 RESID 69 (C): CA 58.346 58.346 57.777 0.569 RESID 69 (C): CB 30.770 30.770 29.899 0.871 RESID 69 (C): H 9.455 9.455 9.094 0.361 RESID 70 (K): N 125.480 125.480 123.440 2.040 RESID 70 (K): HA 4.490 4.490 4.558 -0.068 RESID 70 (K): C 174.300 174.300 175.322 -1.022 RESID 70 (K): CA 57.760 57.760 56.116 1.644 RESID 70 (K): CB 33.170 33.170 33.368 -0.198 RESID 70 (K): H 9.050 9.050 8.575 0.475 RESID 71 (D): N 116.940 116.940 119.600 -2.660 RESID 71 (D): HA 5.100 5.100 4.763 0.337 RESID 71 (D): CA 51.080 51.080 51.960 -0.880 RESID 71 (D): CB 43.380 43.380 41.821 1.559 RESID 71 (D): H 7.620 7.620 7.486 0.134 RESID 72 (P): HA 3.260 3.260 4.134 -0.874 RESID 72 (P): CA 60.650 60.650 62.882 -2.232 RESID 72 (P): CB 30.040 30.040 31.230 -1.190 RESID 73 (P): HA 4.100 4.100 4.203 -0.103 RESID 73 (P): C 174.700 174.700 176.297 -1.597 RESID 73 (P): CA 61.690 61.690 64.307 -2.617 RESID 73 (P): CB 34.040 34.040 31.161 2.879 RESID 74 (Y): N 125.400 125.400 125.042 0.358 RESID 74 (Y): HA 4.850 4.850 4.507 0.343 RESID 74 (Y): C 172.900 172.900 175.228 -2.328 RESID 74 (Y): CA 55.670 55.670 58.372 -2.702 RESID 74 (Y): CB 35.400 35.400 38.459 -3.059 RESID 74 (Y): H 8.960 8.960 8.424 0.536 RESID 75 (K): N 121.400 121.400 120.504 0.896 RESID 75 (K): HA 5.590 5.590 5.313 0.277 RESID 75 (K): C 173.800 173.800 174.660 -0.860 RESID 75 (K): CA 54.650 54.650 54.380 0.270 RESID 75 (K): CB 35.890 35.890 36.893 -1.003 RESID 75 (K): H 7.670 7.670 7.956 -0.286 RESID 76 (V): N 119.800 119.800 121.530 -1.730 RESID 76 (V): HA 3.890 3.890 4.141 -0.251 RESID 76 (V): C 173.900 173.900 174.386 -0.486 RESID 76 (V): CA 61.730 61.730 60.364 1.365 RESID 76 (V): CB 35.540 35.540 35.111 0.429 RESID 76 (V): H 8.180 8.180 7.784 0.396 RESID 77 (E): N 126.190 126.190 127.803 -1.613 RESID 77 (E): HA 4.950 4.950 5.044 -0.094 RESID 77 (E): C 174.700 174.700 175.211 -0.511 RESID 77 (E): CA 54.940 54.940 55.191 -0.251 RESID 77 (E): CB 31.550 31.550 31.413 0.136 RESID 77 (E): H 8.270 8.270 8.630 -0.360 RESID 78 (E): N 126.180 126.180 123.074 3.106 RESID 78 (E): HA 4.450 4.450 4.579 -0.129 RESID 78 (E): C 175.400 175.400 173.874 1.526 RESID 78 (E): CA 54.042 54.042 54.043 -0.001 RESID 78 (E): CB 37.100 37.100 34.066 3.034 RESID 78 (E): H 7.870 7.870 8.286 -0.416 RESID 79 (S): N 112.109 112.109 113.303 -1.194 RESID 79 (S): HA 5.560 5.560 5.385 0.175 RESID 79 (S): C 172.490 172.490 173.166 -0.676 RESID 79 (S): CA 57.754 57.754 56.616 1.138 RESID 79 (S): CB 65.861 65.861 65.357 0.504 RESID 79 (S): H 7.714 7.714 8.369 -0.655 RESID 80 (G): N 106.048 106.048 110.928 -4.880 RESID 80 (G): C 172.630 172.630 171.815 0.815 RESID 80 (G): CA 46.570 46.570 45.516 1.054 RESID 80 (G): H 8.828 8.828 8.915 -0.087 RESID 81 (Y): N 115.280 115.280 114.486 0.794 RESID 81 (Y): HA 5.680 5.680 5.359 0.321 RESID 81 (Y): C 174.100 174.100 174.407 -0.307 RESID 81 (Y): CA 55.500 55.500 56.502 -1.002 RESID 81 (Y): CB 41.340 41.340 38.788 2.552 RESID 81 (Y): H 8.770 8.770 7.998 0.772 RESID 82 (A): N 122.350 122.350 122.711 -0.361 RESID 82 (A): HA 4.400 4.400 4.495 -0.095 RESID 82 (A): CA 52.040 52.040 51.693 0.347 RESID 82 (A): CB 22.400 22.400 20.657 1.743 RESID 82 (A): H 7.160 7.160 7.534 -0.374 RESID 83 (G): N 107.100 107.100 106.702 0.398 RESID 83 (G): C 172.500 172.500 173.590 -1.090 RESID 83 (G): CA 44.610 44.610 44.234 0.376 RESID 83 (G): H 8.220 8.220 8.320 -0.100 RESID 84 (F): N 111.660 111.660 115.797 -4.137 RESID 84 (F): HA 4.690 4.690 4.577 0.113 RESID 84 (F): C 172.460 172.460 173.409 -0.949 RESID 84 (F): CA 56.500 56.500 56.426 0.074 RESID 84 (F): CB 38.580 38.580 39.623 -1.042 RESID 84 (F): H 7.700 7.700 7.997 -0.297 RESID 85 (I): N 117.810 117.810 121.834 -4.024 RESID 85 (I): HA 4.310 4.310 4.062 0.248 RESID 85 (I): CA 59.340 59.340 60.564 -1.224 RESID 85 (I): CB 35.260 35.260 37.262 -2.002 RESID 85 (I): H 8.340 8.340 8.405 -0.065 RESID 86 (L): N 108.130 108.130 129.051 -20.921 RESID 86 (L): HA 4.980 4.980 4.974 0.006 RESID 86 (L): CA 53.200 53.200 50.817 2.383 RESID 86 (L): CB 45.300 45.300 45.319 -0.019 RESID 86 (L): H 9.900 9.900 8.749 1.151 RESID 87 (P): HA 5.100 5.100 4.469 0.631 RESID 87 (P): C 175.340 175.340 175.942 -0.602 RESID 87 (P): CA 63.110 63.110 63.030 0.080 RESID 87 (P): CB 31.560 31.560 30.520 1.040 RESID 88 (I): N 126.000 126.000 125.978 0.022 RESID 88 (I): HA 4.790 4.790 4.223 0.567 RESID 88 (I): C 176.100 176.100 175.041 1.059 RESID 88 (I): CA 60.560 60.560 60.454 0.106 RESID 88 (I): CB 42.000 42.000 40.072 1.928 RESID 88 (I): H 9.380 9.380 8.898 0.482 RESID 89 (E): N 123.900 123.900 124.301 -0.401 RESID 89 (E): HA 5.200 5.200 5.344 -0.144 RESID 89 (E): C 173.800 173.800 175.495 -1.695 RESID 89 (E): CA 53.970 53.970 54.421 -0.451 RESID 89 (E): CB 34.380 34.380 33.583 0.797 RESID 89 (E): H 9.320 9.320 8.841 0.479 RESID 90 (V): N 123.980 123.980 122.907 1.073 RESID 90 (V): HA 4.160 4.160 4.170 -0.010 RESID 90 (V): C 174.800 174.800 174.430 0.370 RESID 90 (V): CA 61.990 61.990 61.098 0.892 RESID 90 (V): CB 32.490 32.490 33.592 -1.102 RESID 90 (V): H 8.630 8.630 8.509 0.121 RESID 91 (Y): N 124.230 124.230 125.809 -1.579 RESID 91 (Y): HA 4.660 4.660 4.671 -0.011 RESID 91 (Y): C 176.800 176.800 175.665 1.135 RESID 91 (Y): CA 56.700 56.700 56.982 -0.282 RESID 91 (Y): CB 40.240 40.240 39.151 1.089 RESID 91 (Y): H 8.640 8.640 9.121 -0.481 RESID 92 (F): N 121.200 121.200 122.380 -1.180 RESID 92 (F): HA 5.660 5.660 5.202 0.458 RESID 92 (F): CA 56.510 56.510 55.130 1.380 RESID 92 (F): CB 42.700 42.700 41.829 0.871 RESID 92 (F): H 8.750 8.750 8.984 -0.234 RESID 93 (K): N 123.450 123.450 122.665 0.785 RESID 93 (K): HA 4.600 4.600 4.594 0.006 RESID 93 (K): C 174.200 174.200 175.048 -0.848 RESID 93 (K): CA 55.180 55.180 55.914 -0.734 RESID 93 (K): CB 31.680 31.680 32.117 -0.437 RESID 93 (K): H 8.560 8.560 9.025 -0.465 RESID 94 (N): N 118.800 118.800 121.007 -2.207 RESID 94 (N): HA 4.440 4.440 4.649 -0.208 RESID 94 (N): CA 51.210 51.210 52.005 -0.795 RESID 94 (N): CB 39.800 39.800 39.760 0.040 RESID 94 (N): H 7.820 7.820 8.003 -0.183 RESID 95 (K): HA 4.330 4.330 4.450 -0.120 RESID 95 (K): C 175.800 175.800 175.658 0.142 RESID 95 (K): CA 56.210 56.210 55.852 0.358 RESID 95 (K): CB 33.010 33.010 33.062 -0.052 RESID 96 (E): N 118.330 118.330 119.980 -1.650 RESID 96 (E): HA 4.510 4.510 4.332 0.178 RESID 96 (E): C 173.200 173.200 175.982 -2.782 RESID 96 (E): CA 54.100 54.100 55.473 -1.373 RESID 96 (E): CB 31.470 31.470 29.777 1.692 RESID 96 (E): H 7.120 7.120 7.520 -0.400 RESID 97 (E): N 115.630 115.630 120.147 -4.517 RESID 97 (E): HA 4.430 4.430 4.248 0.182 RESID 97 (E): CA 54.860 54.860 56.241 -1.381 RESID 97 (E): CB 29.270 29.270 29.038 0.232 RESID 97 (E): H 8.060 8.060 8.397 -0.337 RESID 98 (P): HA 5.000 5.000 4.211 0.789 RESID 98 (P): C 175.900 175.900 176.792 -0.892 RESID 98 (P): CA 62.160 62.160 64.181 -2.021 RESID 98 (P): CB 34.000 34.000 31.843 2.157 RESID 99 (R): N 122.800 122.800 119.415 3.385 RESID 99 (R): HA 4.630 4.630 4.534 0.096 RESID 99 (R): C 175.800 175.800 175.589 0.211 RESID 99 (R): CA 56.490 56.490 56.598 -0.108 RESID 99 (R): CB 30.410 30.410 30.956 -0.546 RESID 99 (R): H 8.602 8.602 8.554 0.048 RESID 100 (K): N 113.220 113.220 117.003 -3.783 RESID 100 (K): HA 4.940 4.940 4.737 0.203 RESID 100 (K): C 174.100 174.100 174.495 -0.395 RESID 100 (K): CA 53.910 53.910 54.142 -0.231 RESID 100 (K): CB 34.720 34.720 35.615 -0.895 RESID 100 (K): H 7.650 7.650 7.279 0.371 RESID 101 (V): N 116.230 116.230 121.883 -5.653 RESID 101 (V): HA 4.270 4.270 4.149 0.121 RESID 101 (V): C 171.600 171.600 173.617 -2.017 RESID 101 (V): CA 60.260 60.260 59.207 1.053 RESID 101 (V): CB 35.180 35.180 35.112 0.068 RESID 101 (V): H 8.120 8.120 8.294 -0.174 RESID 102 (R): N 124.980 124.980 127.896 -2.916 RESID 102 (R): HA 5.160 5.160 4.823 0.337 RESID 102 (R): C 174.340 174.340 175.159 -0.819 RESID 102 (R): CA 53.750 53.750 54.759 -1.009 RESID 102 (R): CB 33.350 33.350 31.366 1.984 RESID 102 (R): H 7.930 7.930 8.272 -0.342 RESID 103 (F): N 124.590 124.590 126.897 -2.307 RESID 103 (F): HA 4.792 4.792 4.755 0.037 RESID 103 (F): C 174.280 174.280 175.164 -0.884 RESID 103 (F): CA 55.980 55.980 54.376 1.604 RESID 103 (F): CB 42.250 42.250 40.184 2.066 RESID 103 (F): H 9.390 9.390 9.116 0.274 RESID 104 (D): N 124.700 124.700 124.941 -0.241 RESID 104 (D): HA 4.799 4.799 4.523 0.276 RESID 104 (D): C 174.500 174.500 174.877 -0.377 RESID 104 (D): CA 54.390 54.390 53.637 0.753 RESID 104 (D): CB 40.230 40.230 39.450 0.780 RESID 104 (D): H 9.010 9.010 8.917 0.093 RESID 105 (Y): N 129.840 129.840 123.723 6.117 RESID 105 (Y): HA 4.100 4.100 4.447 -0.347 RESID 105 (Y): C 173.100 173.100 173.972 -0.872 RESID 105 (Y): CA 58.680 58.680 57.572 1.108 RESID 105 (Y): CB 41.850 41.850 40.558 1.292 RESID 105 (Y): H 8.140 8.140 8.219 -0.079 RESID 106 (D): N 126.800 126.800 128.202 -1.402 RESID 106 (D): HA 4.220 4.220 4.265 -0.045 RESID 106 (D): C 172.900 172.900 174.192 -1.292 RESID 106 (D): CA 53.510 53.510 53.994 -0.484 RESID 106 (D): CB 39.500 39.500 41.459 -1.959 RESID 106 (D): H 7.730 7.730 8.356 -0.626 RESID 107 (L): N 132.150 132.150 128.331 3.819 RESID 107 (L): HA 2.840 2.840 3.319 -0.479 RESID 107 (L): C 172.100 172.100 174.568 -2.468 RESID 107 (L): CA 53.700 53.700 53.365 0.334 RESID 107 (L): CB 39.240 39.240 40.569 -1.329 RESID 107 (L): H 7.770 7.770 7.839 -0.069 RESID 108 (F): N 118.960 118.960 121.658 -2.698 RESID 108 (F): HA 4.690 4.690 4.852 -0.162 RESID 108 (F): C 174.300 174.300 173.695 0.605 RESID 108 (F): CA 54.690 54.690 55.254 -0.564 RESID 108 (F): CB 40.290 40.290 40.481 -0.191 RESID 108 (F): H 6.060 6.060 7.025 -0.965 RESID 109 (L): N 118.900 118.900 123.716 -4.816 RESID 109 (L): HA 4.400 4.400 4.687 -0.287 RESID 109 (L): CA 52.160 52.160 53.257 -1.097 RESID 109 (L): CB 43.080 43.080 44.478 -1.398 RESID 109 (L): H 8.388 8.388 8.390 -0.002 RESID 111 (L): HA 4.440 4.440 4.359 0.081 RESID 111 (L): C 177.300 177.300 176.777 0.523 RESID 111 (L): CA 54.220 54.220 55.156 -0.936 RESID 111 (L): CB 43.870 43.870 42.572 1.298 RESID 112 (E): N 120.660 120.660 125.479 -4.819 RESID 112 (E): HA 4.170 4.170 4.002 0.168 RESID 112 (E): CA 58.460 58.460 58.313 0.147 RESID 112 (E): CB 29.690 29.690 29.733 -0.042 RESID 112 (E): H 8.780 8.780 8.773 0.007 RESID 113 (G): C 173.900 173.900 173.808 0.092 RESID 113 (G): CA 44.950 44.950 44.943 0.007 RESID 114 (H): N 120.890 120.890 118.332 2.558 RESID 114 (H): HA 4.906 4.906 5.003 -0.097 RESID 114 (H): CA 54.770 54.770 52.759 2.011 RESID 114 (H): CB 30.590 30.590 30.308 0.282 RESID 114 (H): H 7.934 7.934 7.609 0.325 RESID 115 (P): HA 4.800 4.800 5.027 -0.227 RESID 115 (P): CA 62.090 62.090 61.076 1.014 RESID 115 (P): CB 30.680 30.680 32.416 -1.736 RESID 116 (P): C 176.600 176.600 175.633 0.967 RESID 116 (P): CB 32.300 32.300 32.360 -0.060 RESID 117 (V): N 127.480 127.480 127.228 0.252 RESID 117 (V): HA 3.790 3.790 4.366 -0.576 RESID 117 (V): CA 62.700 62.700 62.113 0.587 RESID 117 (V): CB 33.200 33.200 33.614 -0.414 RESID 117 (V): H 8.890 8.890 8.017 0.873 RESID 118 (N): HA 4.990 4.990 5.073 -0.083 RESID 118 (N): C 172.700 172.700 173.664 -0.964 RESID 118 (N): CA 53.360 53.360 53.399 -0.039 RESID 118 (N): CB 39.200 39.200 39.958 -0.758 RESID 119 (H): N 124.930 124.930 125.814 -0.884 RESID 119 (H): HA 4.820 4.820 5.086 -0.266 RESID 119 (H): C 173.500 173.500 172.903 0.597 RESID 119 (H): CA 56.970 56.970 55.056 1.914 RESID 119 (H): CB 34.670 34.670 34.040 0.630 RESID 119 (H): H 8.790 8.790 9.039 -0.249 RESID 120 (L): N 128.280 128.280 123.338 4.942 RESID 120 (L): HA 4.950 4.950 5.213 -0.263 RESID 120 (L): C 174.030 174.030 175.045 -1.015 RESID 120 (L): CA 54.440 54.440 53.504 0.936 RESID 120 (L): CB 46.600 46.600 46.403 0.197 RESID 120 (L): H 7.460 7.460 8.128 -0.668 RESID 121 (R): N 128.060 128.060 121.718 6.342 RESID 121 (R): HA 4.640 4.640 4.701 -0.061 RESID 121 (R): C 173.400 173.400 173.613 -0.213 RESID 121 (R): CA 54.360 54.360 54.610 -0.250 RESID 121 (R): CB 34.260 34.260 32.500 1.760 RESID 121 (R): H 9.860 9.860 9.060 0.800 RESID 122 (C): N 125.290 125.290 119.237 6.053 RESID 122 (C): HA 5.020 5.020 5.252 -0.232 RESID 122 (C): C 174.600 174.600 174.449 0.151 RESID 122 (C): CA 58.290 58.290 56.159 2.131 RESID 122 (C): CB 28.030 28.030 30.695 -2.665 RESID 122 (C): H 8.835 8.835 8.741 0.094 RESID 123 (E): N 125.920 125.920 124.125 1.795 RESID 123 (E): HA 4.680 4.680 4.487 0.193 RESID 123 (E): C 174.500 174.500 174.563 -0.063 RESID 123 (E): CA 54.420 54.420 54.842 -0.422 RESID 123 (E): CB 32.583 32.583 32.198 0.385 RESID 123 (E): H 8.970 8.970 9.142 -0.172 RESID 124 (K): N 121.837 121.837 122.414 -0.577 RESID 124 (K): HA 4.960 4.960 4.978 -0.018 RESID 124 (K): C 175.700 175.700 175.714 -0.014 RESID 124 (K): CA 55.357 55.357 55.127 0.230 RESID 124 (K): CB 34.189 34.189 34.453 -0.264 RESID 124 (K): H 8.652 8.652 8.397 0.255 RESID 125 (L): N 127.000 127.000 129.891 -2.891 RESID 125 (L): HA 4.650 4.650 4.644 0.007 RESID 125 (L): C 175.110 175.110 175.522 -0.412 RESID 125 (L): CA 53.854 53.854 53.817 0.037 RESID 125 (L): CB 44.267 44.267 43.488 0.779 RESID 125 (L): H 9.175 9.175 9.300 -0.125 RESID 126 (T): N 117.779 117.779 119.213 -1.434 RESID 126 (T): HA 4.650 4.650 4.538 0.112 RESID 126 (T): C 173.200 173.200 173.490 -0.290 RESID 126 (T): CA 62.036 62.036 61.297 0.739 RESID 126 (T): CB 70.284 70.284 69.441 0.843 RESID 126 (T): H 8.331 8.331 8.407 -0.076 RESID 127 (F): N 126.576 126.576 125.708 0.868 RESID 127 (F): HA 4.590 4.590 4.650 -0.060 RESID 127 (F): C 174.860 174.860 174.546 0.314 RESID 127 (F): CA 56.864 56.864 56.442 0.422 RESID 127 (F): CB 39.000 39.000 39.906 -0.906 RESID 127 (F): H 9.051 9.051 8.780 0.271 RESID 128 (N): N 123.040 123.040 124.194 -1.154 RESID 128 (N): HA 4.620 4.620 4.660 -0.040 RESID 128 (N): CA 54.480 54.480 54.132 0.348 RESID 128 (N): CB 39.460 39.460 39.257 0.203 RESID 128 (N): H 8.880 8.880 8.787 0.093 RESID 129 (N): HA 4.760 4.760 4.581 0.179 RESID 129 (N): CA 52.900 52.900 53.220 -0.320 RESID 129 (N): CB 38.730 38.730 38.537 0.193 RESID 130 (P): HA 4.790 4.790 4.929 -0.139 RESID 130 (P): C 177.470 177.470 176.808 0.662 RESID 130 (P): CA 62.574 62.574 62.230 0.344 RESID 130 (P): CB 32.310 32.310 33.589 -1.279 RESID 131 (T): N 113.400 113.400 116.423 -3.023 RESID 131 (T): HA 4.300 4.300 4.183 0.117 RESID 131 (T): C 175.200 175.200 175.947 -0.747 RESID 131 (T): CA 62.200 62.200 62.289 -0.089 RESID 131 (T): CB 70.600 70.600 70.737 -0.137 RESID 131 (T): H 8.950 8.950 8.943 0.007 RESID 132 (E): N 122.199 122.199 125.307 -3.108 RESID 132 (E): HA 4.010 4.010 3.991 0.019 RESID 132 (E): C 178.700 178.700 178.376 0.324 RESID 132 (E): CA 60.294 60.294 60.456 -0.162 RESID 132 (E): CB 29.161 29.161 29.648 -0.487 RESID 132 (E): H 8.932 8.932 9.009 -0.077 RESID 133 (D): N 116.324 116.324 119.498 -3.174 RESID 133 (D): HA 4.330 4.330 4.340 -0.010 RESID 133 (D): C 177.800 177.800 178.731 -0.931 RESID 133 (D): CA 57.546 57.546 57.477 0.069 RESID 133 (D): CB 41.823 41.823 40.370 1.453 RESID 133 (D): H 8.490 8.490 8.226 0.264 RESID 134 (F): N 119.914 119.914 121.171 -1.257 RESID 134 (F): HA 4.610 4.610 4.265 0.345 RESID 134 (F): C 177.300 177.300 177.368 -0.068 RESID 134 (F): CA 59.538 59.538 59.632 -0.094 RESID 134 (F): CB 39.200 39.200 38.784 0.416 RESID 134 (F): H 7.787 7.787 7.494 0.293 RESID 135 (R): N 119.794 119.794 120.567 -0.773 RESID 135 (R): HA 3.350 3.350 3.534 -0.184 RESID 135 (R): C 177.370 177.370 178.265 -0.895 RESID 135 (R): CA 60.376 60.376 59.987 0.389 RESID 135 (R): CB 30.396 30.396 29.948 0.448 RESID 135 (R): H 9.087 9.087 8.523 0.564 RESID 136 (R): N 114.554 114.554 118.618 -4.064 RESID 136 (R): HA 3.820 3.820 3.939 -0.119 RESID 136 (R): C 178.950 178.950 178.698 0.252 RESID 136 (R): CA 59.800 59.800 59.627 0.173 RESID 136 (R): CB 30.217 30.217 30.044 0.173 RESID 136 (R): H 7.747 7.747 8.567 -0.820 RESID 137 (K): N 118.298 118.298 119.211 -0.913 RESID 137 (K): HA 3.900 3.900 4.056 -0.156 RESID 137 (K): C 177.980 177.980 178.985 -1.005 RESID 137 (K): CA 60.395 60.395 59.439 0.956 RESID 137 (K): CB 32.447 32.447 32.525 -0.078 RESID 137 (K): H 7.154 7.154 7.533 -0.379 RESID 138 (L): N 117.159 117.159 119.173 -2.014 RESID 138 (L): HA 3.420 3.420 3.708 -0.287 RESID 138 (L): C 179.100 179.100 178.410 0.690 RESID 138 (L): CA 57.231 57.231 57.223 0.008 RESID 138 (L): CB 42.328 42.328 41.400 0.928 RESID 138 (L): H 7.709 7.709 7.981 -0.272 RESID 139 (L): N 115.158 115.158 116.905 -1.747 RESID 139 (L): HA 4.150 4.150 4.091 0.059 RESID 139 (L): C 177.600 177.600 178.633 -1.033 RESID 139 (L): CA 55.529 55.529 56.634 -1.105 RESID 139 (L): CB 41.744 41.744 41.836 -0.091 RESID 139 (L): H 7.507 7.507 7.991 -0.484 RESID 140 (K): N 120.256 120.256 118.247 2.009 RESID 140 (K): HA 4.110 4.110 4.008 0.102 RESID 140 (K): C 175.800 175.800 177.095 -1.295 RESID 140 (K): CA 57.052 57.052 57.314 -0.262 RESID 140 (K): CB 32.646 32.646 32.366 0.280 RESID 140 (K): H 7.304 7.304 7.503 -0.199 N HA C CA CB H RESID 5 (A): 4.283 -0.092 ----- 0.665 -0.221 0.249 RESID 6 (S): ----- -0.160 ----- 0.310 0.807 ----- RESID 7 (S): ----- -0.317 ----- 0.539 0.225 ----- RESID 8 (C): ----- 0.038 0.173 0.045 -0.075 ----- RESID 9 (A): -4.203 -0.073 0.547 0.825 0.878 -0.632 RESID 10 (V): -4.373 0.125 -1.145 0.089 2.146 -0.169 RESID 11 (Q): -0.240 0.117 0.296 -0.153 1.191 0.115 RESID 12 (V): 0.706 0.192 -0.817 0.479 1.516 -0.249 RESID 13 (K): -3.650 -0.134 -0.875 0.437 1.643 -0.341 RESID 14 (L): -5.692 -0.268 -0.276 -0.088 1.239 0.471 RESID 15 (E): -1.814 -0.223 -1.179 0.869 -0.950 -0.129 RESID 16 (L): -1.921 -0.186 -1.523 0.288 2.312 0.048 RESID 17 (G): -0.385 ----- -2.015 1.519 ----- -1.272 RESID 18 (H): -6.796 -0.138 -0.351 -0.766 1.888 -0.938 RESID 19 (R): -4.110 0.129 1.070 -0.459 0.522 0.023 RESID 20 (A): -1.734 -0.043 0.704 1.004 0.705 -0.620 RESID 21 (Q): -0.346 0.360 ----- 0.232 -0.403 0.398 RESID 22 (V): ----- -0.721 1.345 2.969 -1.952 ----- RESID 23 (R): 0.594 -0.456 ----- 1.346 1.223 0.410 RESID 24 (K): ----- -0.091 0.688 0.834 -0.502 ----- RESID 25 (K): -2.874 0.186 ----- -0.044 1.488 0.050 RESID 26 (P): ----- 0.097 0.715 0.180 -0.301 ----- RESID 27 (T): -2.283 0.250 0.503 0.773 1.557 0.356 RESID 28 (V): -1.658 0.079 0.926 0.104 -0.251 0.403 RESID 29 (E): -1.911 -0.208 0.208 1.834 -1.172 0.033 RESID 30 (G): -1.626 ----- 1.142 -0.644 ----- 0.370 RESID 31 (F): 0.395 -0.159 0.634 1.427 -3.557 0.137 RESID 32 (T): -3.342 -0.117 0.813 0.087 0.257 -1.260 RESID 33 (H): -0.225 0.336 0.123 -0.103 3.669 0.251 RESID 34 (D): -4.352 -0.072 -0.344 -0.253 -0.113 0.014 RESID 35 (W): 1.169 0.379 1.659 -0.393 2.185 0.389 RESID 36 (M): -1.615 -0.103 -0.887 0.844 -1.007 0.589 RESID 37 (V): 3.719 0.399 -2.021 -1.839 2.042 0.164 RESID 38 (F): -2.974 0.714 -2.010 -0.709 -0.017 -0.745 RESID 39 (V): -4.673 -0.709 0.230 1.901 1.514 -0.883 RESID 40 (R): -0.244 0.225 -0.428 -0.589 0.893 1.244 RESID 41 (G): 0.933 ----- ----- 1.489 ----- 0.369 RESID 42 (P): ----- 0.147 0.478 0.085 -0.299 ----- RESID 43 (E): -0.954 -0.187 -0.110 -0.519 -0.424 0.333 RESID 44 (H): -1.142 0.086 0.728 -0.240 -0.727 -0.196 RESID 45 (S): -2.132 -0.142 0.300 1.226 1.277 -0.045 RESID 46 (N): -0.398 0.104 0.622 0.192 -2.520 0.884 RESID 47 (I): -6.700 0.775 -0.649 0.216 -1.447 -0.492 RESID 48 (Q): 3.276 0.149 -1.001 0.059 -0.359 0.250 RESID 49 (H): -1.266 0.152 -0.770 0.241 0.876 -0.080 RESID 50 (F): -3.960 0.288 -0.305 -0.029 1.359 -0.003 RESID 51 (V): 7.190 -0.429 -0.117 1.389 -1.526 -0.274 RESID 52 (E): 2.792 -0.500 -0.259 0.747 -0.484 0.374 RESID 53 (K): -4.419 -0.197 -2.249 0.422 -1.849 -0.210 RESID 54 (V): 2.746 0.097 -0.291 -0.427 -1.958 0.140 RESID 55 (V): 4.271 -0.447 0.031 0.151 -2.867 0.186 RESID 56 (F): 2.483 -0.329 -0.187 -0.049 -2.092 0.039 RESID 57 (H): 0.842 -0.255 -0.076 0.271 0.848 0.195 RESID 58 (L): -0.688 -0.169 -2.551 0.669 -1.296 0.775 RESID 59 (H): -0.074 ----- -1.533 3.263 0.046 -2.669 RESID 60 (E): -3.212 -0.071 -1.985 0.028 -0.133 -0.673 RESID 61 (S): 3.579 -0.123 ----- 0.285 -0.464 0.366 RESID 62 (F): 1.930 0.019 ----- 2.037 -0.568 0.532 RESID 63 (P): ----- -0.091 0.058 -0.616 -0.087 ----- RESID 64 (R): -4.613 0.028 ----- -0.465 0.103 0.129 RESID 65 (P): ----- -0.411 -1.204 1.746 -0.140 ----- RESID 66 (K): -0.939 -0.617 -0.460 0.383 -0.676 -0.215 RESID 67 (R): 0.279 0.074 -0.199 -0.073 -2.462 0.369 RESID 68 (V): 5.032 -0.504 1.559 2.275 -0.332 0.299 RESID 69 (C): 1.095 0.310 ----- 0.569 0.871 0.361 RESID 70 (K): 2.040 -0.068 -1.022 1.644 -0.198 0.475 RESID 71 (D): -2.660 0.337 ----- -0.880 1.559 0.134 RESID 72 (P): ----- -0.874 ----- -2.232 -1.190 ----- RESID 73 (P): ----- -0.103 -1.597 -2.617 2.879 ----- RESID 74 (Y): 0.358 0.343 -2.328 -2.702 -3.059 0.536 RESID 75 (K): 0.896 0.277 -0.860 0.270 -1.003 -0.286 RESID 76 (V): -1.730 -0.251 -0.486 1.365 0.429 0.396 RESID 77 (E): -1.613 -0.094 -0.511 -0.251 0.136 -0.360 RESID 78 (E): 3.106 -0.129 1.526 -0.001 3.034 -0.416 RESID 79 (S): -1.194 0.175 -0.676 1.138 0.504 -0.655 RESID 80 (G): -4.880 ----- 0.815 1.054 ----- -0.087 RESID 81 (Y): 0.794 0.321 -0.307 -1.002 2.552 0.772 RESID 82 (A): -0.361 -0.095 ----- 0.347 1.743 -0.374 RESID 83 (G): 0.398 ----- -1.090 0.376 ----- -0.100 RESID 84 (F): -4.137 0.113 -0.949 0.074 -1.042 -0.297 RESID 85 (I): -4.024 0.248 ----- -1.224 -2.002 -0.065 RESID 86 (L): -20.921 0.006 ----- 2.383 -0.019 1.151 RESID 87 (P): ----- 0.631 -0.602 0.080 1.040 ----- RESID 88 (I): 0.022 0.567 1.059 0.106 1.928 0.482 RESID 89 (E): -0.401 -0.144 -1.695 -0.451 0.797 0.479 RESID 90 (V): 1.073 -0.010 0.370 0.892 -1.102 0.121 RESID 91 (Y): -1.579 -0.011 1.135 -0.282 1.089 -0.481 RESID 92 (F): -1.180 0.458 ----- 1.380 0.871 -0.234 RESID 93 (K): 0.785 0.006 -0.848 -0.734 -0.437 -0.465 RESID 94 (N): -2.207 -0.208 ----- -0.795 0.040 -0.183 RESID 95 (K): ----- -0.120 0.142 0.358 -0.052 ----- RESID 96 (E): -1.650 0.178 -2.782 -1.373 1.692 -0.400 RESID 97 (E): -4.517 0.182 ----- -1.381 0.232 -0.337 RESID 98 (P): ----- 0.789 -0.892 -2.021 2.157 ----- RESID 99 (R): 3.385 0.096 0.211 -0.108 -0.546 0.048 RESID 100 (K): -3.783 0.203 -0.395 -0.231 -0.895 0.371 RESID 101 (V): -5.653 0.121 -2.017 1.053 0.068 -0.174 RESID 102 (R): -2.916 0.337 -0.819 -1.009 1.984 -0.342 RESID 103 (F): -2.307 0.037 -0.884 1.604 2.066 0.274 RESID 104 (D): -0.241 0.276 -0.377 0.753 0.780 0.093 RESID 105 (Y): 6.117 -0.347 -0.872 1.108 1.292 -0.079 RESID 106 (D): -1.402 -0.045 -1.292 -0.484 -1.959 -0.626 RESID 107 (L): 3.819 -0.479 -2.468 0.334 -1.329 -0.069 RESID 108 (F): -2.698 -0.162 0.605 -0.564 -0.191 -0.965 RESID 109 (L): -4.816 -0.287 ----- -1.097 -1.398 -0.002 RESID 111 (L): ----- 0.081 0.523 -0.936 1.298 ----- RESID 112 (E): -4.819 0.168 ----- 0.147 -0.042 0.007 RESID 113 (G): ----- ----- 0.092 0.007 ----- ----- RESID 114 (H): 2.558 -0.097 ----- 2.011 0.282 0.325 RESID 115 (P): ----- -0.227 ----- 1.014 -1.736 ----- RESID 116 (P): ----- ----- 0.967 ----- -0.060 ----- RESID 117 (V): 0.252 -0.576 ----- 0.587 -0.414 0.873 RESID 118 (N): ----- -0.083 -0.964 -0.039 -0.758 ----- RESID 119 (H): -0.884 -0.266 0.597 1.914 0.630 -0.249 RESID 120 (L): 4.942 -0.263 -1.015 0.936 0.197 -0.668 RESID 121 (R): 6.342 -0.061 -0.213 -0.250 1.760 0.800 RESID 122 (C): 6.053 -0.232 0.151 2.131 -2.665 0.094 RESID 123 (E): 1.795 0.193 -0.063 -0.422 0.385 -0.172 RESID 124 (K): -0.577 -0.018 -0.014 0.230 -0.264 0.255 RESID 125 (L): -2.891 0.007 -0.412 0.037 0.779 -0.125 RESID 126 (T): -1.434 0.112 -0.290 0.739 0.843 -0.076 RESID 127 (F): 0.868 -0.060 0.314 0.422 -0.906 0.271 RESID 128 (N): -1.154 -0.040 ----- 0.348 0.203 0.093 RESID 129 (N): ----- 0.179 ----- -0.320 0.193 ----- RESID 130 (P): ----- -0.139 0.662 0.344 -1.279 ----- RESID 131 (T): -3.023 0.117 -0.747 -0.089 -0.137 0.007 RESID 132 (E): -3.108 0.019 0.324 -0.162 -0.487 -0.077 RESID 133 (D): -3.174 -0.010 -0.931 0.069 1.453 0.264 RESID 134 (F): -1.257 0.345 -0.068 -0.094 0.416 0.293 RESID 135 (R): -0.773 -0.184 -0.895 0.389 0.448 0.564 RESID 136 (R): -4.064 -0.119 0.252 0.173 0.173 -0.820 RESID 137 (K): -0.913 -0.156 -1.005 0.956 -0.078 -0.379 RESID 138 (L): -2.014 -0.287 0.690 0.008 0.928 -0.272 RESID 139 (L): -1.747 0.059 -1.033 -1.105 -0.091 -0.484 RESID 140 (K): 2.009 0.102 -1.295 -0.262 0.280 -0.199 DATA CS_STAT_INFO N RMS: 3.587 ppm Count: 114 Average Difference: 0.941 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 139 Average Difference: 0.029 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 110 Average Difference: 0.330 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 135 Average Difference: -0.233 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 130 Average Difference: -0.119 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 114 Average Difference: 0.019 +/- 0.523 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 174.676 1.124 RESID 4 (M): CA 55.350 55.350 53.963 1.387 RESID 4 (M): CB 32.880 32.880 35.060 -2.180 RESID 5 (A): N 125.230 125.230 123.530 1.700 RESID 5 (A): HA 4.350 4.350 4.681 -0.331 RESID 5 (A): CA 52.430 52.430 51.741 0.689 RESID 5 (A): CB 19.370 19.370 19.666 -0.295 RESID 5 (A): H 8.320 8.320 8.370 -0.050 RESID 6 (S): HA 4.490 4.490 4.590 -0.100 RESID 6 (S): CA 58.200 58.200 57.333 0.867 RESID 6 (S): CB 63.700 63.700 64.459 -0.759 RESID 7 (S): HA 4.530 4.530 4.426 0.104 RESID 7 (S): CA 58.200 58.200 59.460 -1.260 RESID 7 (S): CB 63.700 63.700 62.250 1.450 RESID 8 (C): HA 4.610 4.610 4.730 -0.120 RESID 8 (C): C 173.500 173.500 173.071 0.429 RESID 8 (C): CA 58.340 58.340 56.347 1.993 RESID 8 (C): CB 28.490 28.490 29.958 -1.468 RESID 9 (A): N 124.700 124.700 123.648 1.052 RESID 9 (A): HA 4.790 4.790 4.955 -0.165 RESID 9 (A): C 177.400 177.400 177.086 0.314 RESID 9 (A): CA 52.070 52.070 51.515 0.555 RESID 9 (A): CB 20.629 20.629 19.299 1.329 RESID 9 (A): H 7.960 7.960 8.258 -0.298 RESID 10 (V): N 120.124 120.124 125.141 -5.017 RESID 10 (V): HA 4.290 4.290 4.224 0.066 RESID 10 (V): C 173.900 173.900 175.190 -1.290 RESID 10 (V): CA 61.550 61.550 61.664 -0.114 RESID 10 (V): CB 34.900 34.900 32.682 2.218 RESID 10 (V): H 8.424 8.424 8.530 -0.106 RESID 11 (Q): N 125.818 125.818 127.068 -1.250 RESID 11 (Q): HA 5.560 5.560 5.169 0.391 RESID 11 (Q): C 175.400 175.400 175.416 -0.016 RESID 11 (Q): CA 54.123 54.123 54.778 -0.655 RESID 11 (Q): CB 32.029 32.029 30.635 1.394 RESID 11 (Q): H 8.636 8.636 8.531 0.105 RESID 12 (V): N 119.106 119.106 116.495 2.611 RESID 12 (V): HA 4.630 4.630 4.295 0.335 RESID 12 (V): C 173.800 173.800 174.006 -0.206 RESID 12 (V): CA 59.800 59.800 59.267 0.533 RESID 12 (V): CB 35.711 35.711 34.109 1.602 RESID 12 (V): H 8.827 8.827 8.617 0.210 RESID 13 (K): N 121.700 121.700 126.737 -5.037 RESID 13 (K): HA 5.200 5.200 5.222 -0.022 RESID 13 (K): C 175.030 175.030 174.957 0.073 RESID 13 (K): CA 55.430 55.430 54.618 0.812 RESID 13 (K): CB 35.920 35.920 34.133 1.788 RESID 13 (K): H 8.234 8.234 8.558 -0.324 RESID 14 (L): N 119.100 119.100 126.457 -7.357 RESID 14 (L): HA 4.950 4.950 5.490 -0.540 RESID 14 (L): C 175.110 175.110 175.191 -0.081 RESID 14 (L): CA 53.357 53.357 53.358 -0.001 RESID 14 (L): CB 46.921 46.921 45.903 1.018 RESID 14 (L): H 8.840 8.840 8.490 0.350 RESID 15 (E): N 120.978 120.978 122.025 -1.047 RESID 15 (E): HA 4.990 4.990 5.249 -0.259 RESID 15 (E): C 173.800 173.800 174.924 -1.124 RESID 15 (E): CA 55.428 55.428 54.457 0.971 RESID 15 (E): CB 31.826 31.826 33.110 -1.284 RESID 15 (E): H 9.181 9.181 9.195 -0.014 RESID 16 (L): N 124.438 124.438 126.272 -1.834 RESID 16 (L): HA 5.110 5.110 5.257 -0.147 RESID 16 (L): C 174.700 174.700 176.169 -1.469 RESID 16 (L): CA 53.076 53.076 52.739 0.337 RESID 16 (L): CB 44.892 44.892 42.571 2.321 RESID 16 (L): H 8.891 8.891 8.633 0.258 RESID 17 (G): N 108.067 108.067 108.670 -0.603 RESID 17 (G): C 170.350 170.350 172.317 -1.967 RESID 17 (G): CA 46.984 46.984 45.184 1.800 RESID 17 (G): H 7.227 7.227 8.482 -1.255 RESID 18 (H): N 111.200 111.200 118.467 -7.267 RESID 18 (H): HA 5.620 5.620 5.887 -0.267 RESID 18 (H): C 172.400 172.400 172.719 -0.319 RESID 18 (H): CA 54.940 54.940 55.727 -0.787 RESID 18 (H): CB 34.160 34.160 32.562 1.598 RESID 18 (H): H 8.150 8.150 9.187 -1.037 RESID 19 (R): N 117.800 117.800 121.826 -4.026 RESID 19 (R): HA 5.100 5.100 4.772 0.328 RESID 19 (R): C 175.800 175.800 174.155 1.645 RESID 19 (R): CA 53.500 53.500 54.090 -0.590 RESID 19 (R): CB 34.650 34.650 35.109 -0.459 RESID 19 (R): H 9.010 9.010 8.942 0.068 RESID 20 (A): N 120.390 120.390 122.130 -1.740 RESID 20 (A): HA 5.530 5.530 5.572 -0.042 RESID 20 (A): C 175.800 175.800 175.227 0.573 RESID 20 (A): CA 52.190 52.190 50.666 1.524 RESID 20 (A): CB 23.750 23.750 23.178 0.572 RESID 20 (A): H 8.070 8.070 8.303 -0.233 RESID 21 (Q): N 121.790 121.790 121.297 0.493 RESID 21 (Q): HA 5.230 5.230 5.105 0.125 RESID 21 (Q): CA 54.330 54.330 54.410 -0.080 RESID 21 (Q): CB 32.900 32.900 32.916 -0.016 RESID 21 (Q): H 9.240 9.240 9.259 -0.019 RESID 22 (V): HA 3.630 3.630 4.748 -1.118 RESID 22 (V): C 176.500 176.500 175.345 1.155 RESID 22 (V): CA 63.030 63.030 59.759 3.271 RESID 22 (V): CB 31.600 31.600 34.025 -2.425 RESID 23 (R): N 127.840 127.840 127.163 0.677 RESID 23 (R): HA 4.130 4.130 4.608 -0.478 RESID 23 (R): CA 56.600 56.600 55.130 1.470 RESID 23 (R): CB 32.150 32.150 30.748 1.402 RESID 23 (R): H 8.720 8.720 8.595 0.125 RESID 24 (K): HA 4.040 4.040 4.053 -0.013 RESID 24 (K): C 176.960 176.960 176.275 0.685 RESID 24 (K): CA 58.800 58.800 58.299 0.501 RESID 24 (K): CB 32.060 32.060 32.664 -0.605 RESID 25 (K): N 115.870 115.870 119.481 -3.611 RESID 25 (K): HA 4.830 4.830 4.643 0.187 RESID 25 (K): CA 52.960 52.960 52.980 -0.020 RESID 25 (K): CB 35.080 35.080 33.593 1.487 RESID 25 (K): H 7.720 7.720 7.768 -0.048 RESID 26 (P): HA 4.830 4.830 4.594 0.236 RESID 26 (P): C 177.400 177.400 177.060 0.340 RESID 26 (P): CA 62.650 62.650 62.795 -0.145 RESID 26 (P): CB 32.390 32.390 32.349 0.041 RESID 27 (T): N 111.270 111.270 114.714 -3.444 RESID 27 (T): HA 4.530 4.530 4.212 0.318 RESID 27 (T): C 177.300 177.300 176.903 0.397 RESID 27 (T): CA 61.300 61.300 61.204 0.096 RESID 27 (T): CB 71.460 71.460 69.995 1.465 RESID 27 (T): H 8.380 8.380 8.119 0.261 RESID 28 (V): N 121.170 121.170 122.715 -1.545 RESID 28 (V): HA 3.883 3.883 3.810 0.073 RESID 28 (V): C 177.030 177.030 176.052 0.978 RESID 28 (V): CA 65.200 65.200 65.100 0.100 RESID 28 (V): CB 31.400 31.400 31.642 -0.242 RESID 28 (V): H 8.910 8.910 8.535 0.375 RESID 29 (E): N 116.800 116.800 116.908 -0.108 RESID 29 (E): HA 3.920 3.920 4.182 -0.262 RESID 29 (E): C 176.200 176.200 175.928 0.272 RESID 29 (E): CA 57.250 57.250 55.361 1.889 RESID 29 (E): CB 28.170 28.170 29.355 -1.185 RESID 29 (E): H 7.990 7.990 7.950 0.040 RESID 30 (G): N 105.500 105.500 107.850 -2.350 RESID 30 (G): C 174.900 174.900 173.952 0.948 RESID 30 (G): CA 44.460 44.460 45.249 -0.789 RESID 30 (G): H 7.950 7.950 7.904 0.046 RESID 31 (F): N 119.300 119.300 119.044 0.256 RESID 31 (F): HA 4.760 4.760 4.929 -0.169 RESID 31 (F): C 176.400 176.400 175.934 0.466 RESID 31 (F): CA 55.900 55.900 54.556 1.344 RESID 31 (F): CB 35.500 35.500 39.143 -3.643 RESID 31 (F): H 7.520 7.520 7.396 0.124 RESID 32 (T): N 112.300 112.300 116.012 -3.712 RESID 32 (T): HA 4.330 4.330 4.454 -0.124 RESID 32 (T): C 175.200 175.200 174.362 0.838 RESID 32 (T): CA 62.780 62.780 62.709 0.070 RESID 32 (T): CB 70.350 70.350 70.106 0.244 RESID 32 (T): H 7.770 7.770 9.124 -1.354 RESID 33 (H): N 121.900 121.900 122.256 -0.356 RESID 33 (H): HA 5.500 5.500 5.224 0.276 RESID 33 (H): C 173.880 173.880 173.728 0.152 RESID 33 (H): CA 56.780 56.780 56.589 0.191 RESID 33 (H): CB 35.640 35.640 31.653 3.987 RESID 33 (H): H 9.110 9.110 8.812 0.298 RESID 34 (D): N 120.300 120.300 125.533 -5.233 RESID 34 (D): HA 5.400 5.400 5.346 0.054 RESID 34 (D): C 175.100 175.100 175.173 -0.073 RESID 34 (D): CA 53.310 53.310 54.221 -0.911 RESID 34 (D): CB 43.100 43.100 43.072 0.028 RESID 34 (D): H 8.810 8.810 9.073 -0.263 RESID 35 (W): N 119.800 119.800 121.407 -1.607 RESID 35 (W): HA 5.730 5.730 5.678 0.052 RESID 35 (W): C 174.900 174.900 173.543 1.357 RESID 35 (W): CA 54.900 54.900 54.692 0.208 RESID 35 (W): CB 35.070 35.070 33.266 1.804 RESID 35 (W): H 9.250 9.250 8.699 0.551 RESID 36 (M): N 120.980 120.980 121.863 -0.883 RESID 36 (M): HA 5.750 5.750 5.932 -0.182 RESID 36 (M): C 173.700 173.700 174.309 -0.609 RESID 36 (M): CA 54.830 54.830 54.397 0.433 RESID 36 (M): CB 35.220 35.220 36.626 -1.406 RESID 36 (M): H 9.080 9.080 9.023 0.057 RESID 37 (V): N 126.220 126.220 121.124 5.096 RESID 37 (V): HA 5.310 5.310 5.196 0.114 RESID 37 (V): C 172.300 172.300 174.462 -2.162 RESID 37 (V): CA 58.540 58.540 59.762 -1.222 RESID 37 (V): CB 35.070 35.070 33.667 1.403 RESID 37 (V): H 9.080 9.080 8.608 0.472 RESID 38 (F): N 120.640 120.640 121.635 -0.995 RESID 38 (F): HA 5.970 5.970 5.269 0.701 RESID 38 (F): C 172.960 172.960 174.846 -1.886 RESID 38 (F): CA 56.130 56.130 56.896 -0.766 RESID 38 (F): CB 43.000 43.000 43.854 -0.854 RESID 38 (F): H 8.320 8.320 8.900 -0.580 RESID 39 (V): N 116.500 116.500 120.408 -3.908 RESID 39 (V): HA 5.010 5.010 5.643 -0.633 RESID 39 (V): C 174.700 174.700 174.351 0.349 RESID 39 (V): CA 61.640 61.640 60.019 1.621 RESID 39 (V): CB 35.400 35.400 33.732 1.668 RESID 39 (V): H 8.580 8.580 9.292 -0.712 RESID 40 (R): N 124.100 124.100 124.229 -0.129 RESID 40 (R): HA 5.080 5.080 5.061 0.019 RESID 40 (R): C 173.800 173.800 174.389 -0.589 RESID 40 (R): CA 54.930 54.930 55.372 -0.442 RESID 40 (R): CB 33.580 33.580 33.170 0.409 RESID 40 (R): H 9.880 9.880 8.662 1.218 RESID 41 (G): N 107.640 107.640 106.548 1.092 RESID 41 (G): CA 43.970 43.970 42.562 1.408 RESID 41 (G): H 8.910 8.910 8.622 0.288 RESID 42 (P): HA 4.490 4.490 4.372 0.118 RESID 42 (P): C 177.300 177.300 176.675 0.625 RESID 42 (P): CA 62.440 62.440 62.172 0.268 RESID 42 (P): CB 32.110 32.110 32.481 -0.371 RESID 43 (E): N 121.050 121.050 120.690 0.360 RESID 43 (E): HA 3.790 3.790 4.205 -0.415 RESID 43 (E): C 176.110 176.110 177.345 -1.235 RESID 43 (E): CA 57.850 57.850 58.269 -0.419 RESID 43 (E): CB 27.850 27.850 28.831 -0.981 RESID 43 (E): H 9.060 9.060 8.731 0.329 RESID 44 (H): N 114.100 114.100 119.297 -5.197 RESID 44 (H): HA 4.351 4.351 4.260 0.091 RESID 44 (H): C 175.170 175.170 173.596 1.574 RESID 44 (H): CA 57.650 57.650 57.594 0.056 RESID 44 (H): CB 28.370 28.370 28.439 -0.070 RESID 44 (H): H 8.420 8.420 8.670 -0.250 RESID 45 (S): N 115.540 115.540 116.233 -0.693 RESID 45 (S): HA 4.560 4.560 4.317 0.243 RESID 45 (S): C 173.700 173.700 174.073 -0.373 RESID 45 (S): CA 58.710 58.710 57.602 1.108 RESID 45 (S): CB 65.040 65.040 63.304 1.736 RESID 45 (S): H 7.870 7.870 7.439 0.431 RESID 46 (N): N 123.900 123.900 124.209 -0.309 RESID 46 (N): HA 5.120 5.120 4.899 0.221 RESID 46 (N): C 176.300 176.300 176.046 0.254 RESID 46 (N): CA 52.690 52.690 52.624 0.066 RESID 46 (N): CB 38.730 38.730 40.587 -1.857 RESID 46 (N): H 9.480 9.480 8.289 1.191 RESID 47 (I): N 115.240 115.240 121.845 -6.605 RESID 47 (I): HA 3.940 3.940 2.989 0.951 RESID 47 (I): C 176.000 176.000 176.747 -0.747 RESID 47 (I): CA 63.200 63.200 63.241 -0.041 RESID 47 (I): CB 36.700 36.700 38.002 -1.302 RESID 47 (I): H 8.170 8.170 8.602 -0.432 RESID 48 (Q): N 123.200 123.200 119.752 3.448 RESID 48 (Q): HA 4.280 4.280 4.173 0.107 RESID 48 (Q): C 175.670 175.670 176.512 -0.842 RESID 48 (Q): CA 57.900 57.900 57.694 0.206 RESID 48 (Q): CB 26.990 26.990 27.285 -0.295 RESID 48 (Q): H 8.850 8.850 8.596 0.254 RESID 49 (H): N 115.400 115.400 116.602 -1.202 RESID 49 (H): HA 4.570 4.570 4.399 0.171 RESID 49 (H): C 176.380 176.380 177.373 -0.993 RESID 49 (H): CA 58.750 58.750 58.495 0.255 RESID 49 (H): CB 31.620 31.620 30.770 0.850 RESID 49 (H): H 7.400 7.400 7.420 -0.020 RESID 50 (F): N 109.800 109.800 114.277 -4.477 RESID 50 (F): HA 5.230 5.230 4.914 0.316 RESID 50 (F): C 173.800 173.800 174.412 -0.612 RESID 50 (F): CA 56.660 56.660 56.776 -0.116 RESID 50 (F): CB 41.000 41.000 39.536 1.464 RESID 50 (F): H 7.570 7.570 7.628 -0.058 RESID 51 (V): N 127.810 127.810 120.808 7.002 RESID 51 (V): HA 4.370 4.370 4.827 -0.457 RESID 51 (V): C 174.500 174.500 174.396 0.104 RESID 51 (V): CA 63.000 63.000 61.386 1.614 RESID 51 (V): CB 33.280 33.280 34.666 -1.386 RESID 51 (V): H 7.810 7.810 8.088 -0.278 RESID 52 (E): N 130.700 130.700 127.814 2.886 RESID 52 (E): HA 3.980 3.980 4.547 -0.567 RESID 52 (E): C 175.400 175.400 176.027 -0.627 RESID 52 (E): CA 58.100 58.100 57.386 0.713 RESID 52 (E): CB 31.580 31.580 32.396 -0.816 RESID 52 (E): H 9.380 9.380 8.970 0.410 RESID 53 (K): N 109.200 109.200 114.768 -5.568 RESID 53 (K): HA 4.800 4.800 5.150 -0.350 RESID 53 (K): C 172.300 172.300 174.600 -2.300 RESID 53 (K): CA 54.840 54.840 54.606 0.234 RESID 53 (K): CB 34.250 34.250 36.105 -1.855 RESID 53 (K): H 7.190 7.190 7.426 -0.236 RESID 54 (V): N 120.380 120.380 117.929 2.451 RESID 54 (V): HA 4.770 4.770 4.761 0.009 RESID 54 (V): C 173.600 173.600 174.045 -0.445 RESID 54 (V): CA 61.040 61.040 61.359 -0.319 RESID 54 (V): CB 34.700 34.700 36.746 -2.046 RESID 54 (V): H 8.450 8.450 8.503 -0.053 RESID 55 (V): N 126.920 126.920 122.864 4.056 RESID 55 (V): HA 4.700 4.700 4.948 -0.248 RESID 55 (V): C 173.800 173.800 173.833 -0.033 RESID 55 (V): CA 60.870 60.870 60.935 -0.065 RESID 55 (V): CB 34.100 34.100 37.012 -2.912 RESID 55 (V): H 9.260 9.260 9.157 0.103 RESID 56 (F): N 126.130 126.130 124.366 1.764 RESID 56 (F): HA 4.690 4.690 4.976 -0.286 RESID 56 (F): C 174.000 174.000 174.339 -0.339 RESID 56 (F): CA 56.580 56.580 56.739 -0.159 RESID 56 (F): CB 40.890 40.890 41.783 -0.893 RESID 56 (F): H 9.290 9.290 8.863 0.427 RESID 57 (H): N 124.180 124.180 125.125 -0.945 RESID 57 (H): HA 4.800 4.800 4.890 -0.090 RESID 57 (H): C 174.700 174.700 175.116 -0.416 RESID 57 (H): CA 55.320 55.320 55.434 -0.115 RESID 57 (H): CB 30.100 30.100 28.349 1.751 RESID 57 (H): H 8.690 8.690 8.499 0.191 RESID 58 (L): N 122.050 122.050 122.834 -0.784 RESID 58 (L): HA 4.240 4.240 4.409 -0.169 RESID 58 (L): C 174.400 174.400 177.057 -2.657 RESID 58 (L): CA 55.410 55.410 54.721 0.689 RESID 58 (L): CB 41.160 41.160 42.422 -1.262 RESID 58 (L): H 9.050 9.050 7.870 1.180 RESID 59 (H): N 118.510 118.510 117.869 0.641 RESID 59 (H): C 175.300 175.300 176.809 -1.509 RESID 59 (H): CA 59.110 59.110 55.281 3.829 RESID 59 (H): CB 30.930 30.930 31.106 -0.176 RESID 59 (H): H 5.160 5.160 7.889 -2.729 RESID 60 (E): N 122.190 122.190 124.244 -2.054 RESID 60 (E): HA 3.960 3.960 4.046 -0.086 RESID 60 (E): C 175.130 175.130 177.302 -2.172 RESID 60 (E): CA 59.010 59.010 59.147 -0.137 RESID 60 (E): CB 28.820 28.820 29.029 -0.209 RESID 60 (E): H 7.960 7.960 8.692 -0.732 RESID 61 (S): N 116.940 116.940 112.952 3.988 RESID 61 (S): HA 4.200 4.200 4.335 -0.135 RESID 61 (S): CA 60.010 60.010 59.374 0.636 RESID 61 (S): CB 63.140 63.140 63.396 -0.256 RESID 61 (S): H 8.540 8.540 8.294 0.246 RESID 62 (F): N 123.700 123.700 122.326 1.374 RESID 62 (F): HA 4.550 4.550 4.674 -0.124 RESID 62 (F): CA 57.940 57.940 55.550 2.390 RESID 62 (F): CB 38.400 38.400 39.004 -0.604 RESID 62 (F): H 8.640 8.640 8.038 0.602 RESID 63 (P): HA 4.410 4.410 4.438 -0.028 RESID 63 (P): C 176.400 176.400 176.513 -0.113 RESID 63 (P): CA 62.600 62.600 63.301 -0.701 RESID 63 (P): CB 31.860 31.860 31.923 -0.063 RESID 64 (R): N 116.840 116.840 120.959 -4.119 RESID 64 (R): HA 4.100 4.100 4.092 0.008 RESID 64 (R): CA 55.610 55.610 56.088 -0.478 RESID 64 (R): CB 28.830 28.830 28.779 0.052 RESID 64 (R): H 8.890 8.890 8.690 0.200 RESID 65 (P): HA 3.990 3.990 4.348 -0.358 RESID 65 (P): C 175.800 175.800 177.239 -1.439 RESID 65 (P): CA 65.810 65.810 64.179 1.631 RESID 65 (P): CB 31.880 31.880 31.934 -0.054 RESID 66 (K): N 119.035 119.035 120.174 -1.139 RESID 66 (K): HA 4.610 4.610 4.867 -0.257 RESID 66 (K): C 175.400 175.400 175.810 -0.410 RESID 66 (K): CA 55.453 55.453 55.817 -0.364 RESID 66 (K): CB 31.730 31.730 31.906 -0.176 RESID 66 (K): H 7.630 7.630 7.909 -0.279 RESID 67 (R): N 127.394 127.394 128.013 -0.619 RESID 67 (R): HA 4.740 4.740 4.614 0.126 RESID 67 (R): C 174.500 174.500 174.995 -0.495 RESID 67 (R): CA 52.800 52.800 52.455 0.345 RESID 67 (R): CB 29.714 29.714 30.529 -0.815 RESID 67 (R): H 8.855 8.855 8.724 0.131 RESID 68 (V): N 124.388 124.388 120.071 4.317 RESID 68 (V): HA 4.580 4.580 4.981 -0.401 RESID 68 (V): C 176.850 176.850 175.510 1.340 RESID 68 (V): CA 62.073 62.073 59.931 2.142 RESID 68 (V): CB 33.604 33.604 33.425 0.179 RESID 68 (V): H 8.681 8.681 8.409 0.272 RESID 69 (C): N 127.080 127.080 125.565 1.515 RESID 69 (C): HA 5.070 5.070 4.748 0.322 RESID 69 (C): CA 58.346 58.346 57.925 0.421 RESID 69 (C): CB 30.770 30.770 29.994 0.776 RESID 69 (C): H 9.455 9.455 8.997 0.458 RESID 70 (K): N 125.480 125.480 123.493 1.987 RESID 70 (K): HA 4.490 4.490 4.559 -0.069 RESID 70 (K): C 174.300 174.300 175.333 -1.033 RESID 70 (K): CA 57.760 57.760 56.206 1.554 RESID 70 (K): CB 33.170 33.170 33.343 -0.173 RESID 70 (K): H 9.050 9.050 8.548 0.502 RESID 71 (D): N 116.940 116.940 119.291 -2.351 RESID 71 (D): HA 5.100 5.100 4.913 0.187 RESID 71 (D): CA 51.080 51.080 52.068 -0.988 RESID 71 (D): CB 43.380 43.380 41.171 2.209 RESID 71 (D): H 7.620 7.620 7.482 0.138 RESID 72 (P): HA 3.260 3.260 4.093 -0.833 RESID 72 (P): CA 60.650 60.650 62.901 -2.251 RESID 72 (P): CB 30.040 30.040 31.113 -1.073 RESID 73 (P): HA 4.100 4.100 4.099 0.001 RESID 73 (P): C 174.700 174.700 175.861 -1.161 RESID 73 (P): CA 61.690 61.690 64.265 -2.575 RESID 73 (P): CB 34.040 34.040 31.234 2.806 RESID 74 (Y): N 125.400 125.400 125.206 0.194 RESID 74 (Y): HA 4.850 4.850 4.489 0.361 RESID 74 (Y): C 172.900 172.900 175.061 -2.161 RESID 74 (Y): CA 55.670 55.670 58.003 -2.333 RESID 74 (Y): CB 35.400 35.400 38.362 -2.962 RESID 74 (Y): H 8.960 8.960 8.365 0.595 RESID 75 (K): N 121.400 121.400 120.081 1.319 RESID 75 (K): HA 5.590 5.590 4.881 0.709 RESID 75 (K): C 173.800 173.800 174.299 -0.499 RESID 75 (K): CA 54.650 54.650 54.553 0.097 RESID 75 (K): CB 35.890 35.890 36.598 -0.708 RESID 75 (K): H 7.670 7.670 7.925 -0.255 RESID 76 (V): N 119.800 119.800 120.719 -0.919 RESID 76 (V): HA 3.890 3.890 4.167 -0.277 RESID 76 (V): C 173.900 173.900 174.143 -0.243 RESID 76 (V): CA 61.730 61.730 60.467 1.263 RESID 76 (V): CB 35.540 35.540 35.743 -0.203 RESID 76 (V): H 8.180 8.180 7.842 0.338 RESID 77 (E): N 126.190 126.190 126.878 -0.688 RESID 77 (E): HA 4.950 4.950 4.805 0.145 RESID 77 (E): C 174.700 174.700 175.459 -0.759 RESID 77 (E): CA 54.940 54.940 55.164 -0.224 RESID 77 (E): CB 31.550 31.550 30.814 0.736 RESID 77 (E): H 8.270 8.270 8.629 -0.359 RESID 78 (E): N 126.180 126.180 123.964 2.216 RESID 78 (E): HA 4.450 4.450 4.594 -0.144 RESID 78 (E): C 175.400 175.400 174.060 1.340 RESID 78 (E): CA 54.042 54.042 54.113 -0.071 RESID 78 (E): CB 37.100 37.100 33.888 3.212 RESID 78 (E): H 7.870 7.870 8.582 -0.712 RESID 79 (S): N 112.109 112.109 113.091 -0.982 RESID 79 (S): HA 5.560 5.560 5.260 0.300 RESID 79 (S): C 172.490 172.490 172.965 -0.475 RESID 79 (S): CA 57.754 57.754 56.637 1.117 RESID 79 (S): CB 65.861 65.861 65.305 0.556 RESID 79 (S): H 7.714 7.714 8.278 -0.564 RESID 80 (G): N 106.048 106.048 110.184 -4.136 RESID 80 (G): C 172.630 172.630 171.850 0.780 RESID 80 (G): CA 46.570 46.570 45.749 0.821 RESID 80 (G): H 8.828 8.828 8.824 0.004 RESID 81 (Y): N 115.280 115.280 114.514 0.766 RESID 81 (Y): HA 5.680 5.680 5.350 0.330 RESID 81 (Y): C 174.100 174.100 174.010 0.090 RESID 81 (Y): CA 55.500 55.500 56.929 -1.429 RESID 81 (Y): CB 41.340 41.340 39.505 1.835 RESID 81 (Y): H 8.770 8.770 8.098 0.672 RESID 82 (A): N 122.350 122.350 122.662 -0.312 RESID 82 (A): HA 4.400 4.400 4.589 -0.189 RESID 82 (A): CA 52.040 52.040 51.611 0.429 RESID 82 (A): CB 22.400 22.400 21.304 1.096 RESID 82 (A): H 7.160 7.160 7.361 -0.201 RESID 83 (G): N 107.100 107.100 106.690 0.410 RESID 83 (G): C 172.500 172.500 173.578 -1.078 RESID 83 (G): CA 44.610 44.610 44.005 0.605 RESID 83 (G): H 8.220 8.220 8.272 -0.052 RESID 84 (F): N 111.660 111.660 114.235 -2.575 RESID 84 (F): HA 4.690 4.690 4.512 0.178 RESID 84 (F): C 172.460 172.460 173.410 -0.950 RESID 84 (F): CA 56.500 56.500 56.688 -0.188 RESID 84 (F): CB 38.580 38.580 39.297 -0.717 RESID 84 (F): H 7.700 7.700 8.149 -0.449 RESID 85 (I): N 117.810 117.810 121.870 -4.060 RESID 85 (I): HA 4.310 4.310 4.076 0.234 RESID 85 (I): CA 59.340 59.340 61.002 -1.662 RESID 85 (I): CB 35.260 35.260 37.093 -1.833 RESID 85 (I): H 8.340 8.340 8.536 -0.196 RESID 86 (L): N 108.130 108.130 129.396 -21.266 RESID 86 (L): HA 4.980 4.980 5.027 -0.047 RESID 86 (L): CA 53.200 53.200 50.929 2.271 RESID 86 (L): CB 45.300 45.300 45.235 0.065 RESID 86 (L): H 9.900 9.900 8.750 1.150 RESID 87 (P): HA 5.100 5.100 4.542 0.558 RESID 87 (P): C 175.340 175.340 175.805 -0.465 RESID 87 (P): CA 63.110 63.110 62.702 0.408 RESID 87 (P): CB 31.560 31.560 30.490 1.070 RESID 88 (I): N 126.000 126.000 126.217 -0.217 RESID 88 (I): HA 4.790 4.790 4.275 0.515 RESID 88 (I): C 176.100 176.100 175.224 0.876 RESID 88 (I): CA 60.560 60.560 60.654 -0.094 RESID 88 (I): CB 42.000 42.000 39.687 2.313 RESID 88 (I): H 9.380 9.380 8.661 0.719 RESID 89 (E): N 123.900 123.900 125.658 -1.758 RESID 89 (E): HA 5.200 5.200 5.271 -0.071 RESID 89 (E): C 173.800 173.800 175.594 -1.794 RESID 89 (E): CA 53.970 53.970 54.396 -0.426 RESID 89 (E): CB 34.380 34.380 33.304 1.076 RESID 89 (E): H 9.320 9.320 9.014 0.306 RESID 90 (V): N 123.980 123.980 123.662 0.318 RESID 90 (V): HA 4.160 4.160 4.146 0.014 RESID 90 (V): C 174.800 174.800 174.482 0.318 RESID 90 (V): CA 61.990 61.990 61.169 0.821 RESID 90 (V): CB 32.490 32.490 32.967 -0.477 RESID 90 (V): H 8.630 8.630 8.523 0.107 RESID 91 (Y): N 124.230 124.230 126.936 -2.706 RESID 91 (Y): HA 4.660 4.660 4.498 0.162 RESID 91 (Y): C 176.800 176.800 175.404 1.396 RESID 91 (Y): CA 56.700 56.700 57.658 -0.958 RESID 91 (Y): CB 40.240 40.240 38.591 1.649 RESID 91 (Y): H 8.640 8.640 9.082 -0.442 RESID 92 (F): N 121.200 121.200 123.319 -2.119 RESID 92 (F): HA 5.660 5.660 5.204 0.456 RESID 92 (F): CA 56.510 56.510 55.141 1.369 RESID 92 (F): CB 42.700 42.700 41.346 1.354 RESID 92 (F): H 8.750 8.750 9.057 -0.307 RESID 93 (K): N 123.450 123.450 121.764 1.686 RESID 93 (K): HA 4.600 4.600 4.569 0.031 RESID 93 (K): C 174.200 174.200 175.432 -1.232 RESID 93 (K): CA 55.180 55.180 56.003 -0.823 RESID 93 (K): CB 31.680 31.680 32.438 -0.758 RESID 93 (K): H 8.560 8.560 8.868 -0.308 RESID 94 (N): N 118.800 118.800 121.562 -2.762 RESID 94 (N): HA 4.440 4.440 4.744 -0.304 RESID 94 (N): CA 51.210 51.210 52.454 -1.244 RESID 94 (N): CB 39.800 39.800 40.936 -1.136 RESID 94 (N): H 7.820 7.820 8.098 -0.278 RESID 95 (K): HA 4.330 4.330 4.407 -0.077 RESID 95 (K): C 175.800 175.800 175.822 -0.022 RESID 95 (K): CA 56.210 56.210 56.617 -0.407 RESID 95 (K): CB 33.010 33.010 33.176 -0.166 RESID 96 (E): N 118.330 118.330 120.415 -2.085 RESID 96 (E): HA 4.510 4.510 4.363 0.147 RESID 96 (E): C 173.200 173.200 176.143 -2.943 RESID 96 (E): CA 54.100 54.100 55.212 -1.113 RESID 96 (E): CB 31.470 31.470 29.813 1.657 RESID 96 (E): H 7.120 7.120 7.659 -0.539 RESID 97 (E): N 115.630 115.630 120.267 -4.637 RESID 97 (E): HA 4.430 4.430 4.169 0.261 RESID 97 (E): CA 54.860 54.860 56.220 -1.360 RESID 97 (E): CB 29.270 29.270 29.109 0.161 RESID 97 (E): H 8.060 8.060 8.308 -0.248 RESID 98 (P): HA 5.000 5.000 4.221 0.779 RESID 98 (P): C 175.900 175.900 176.692 -0.792 RESID 98 (P): CA 62.160 62.160 63.923 -1.763 RESID 98 (P): CB 34.000 34.000 31.577 2.423 RESID 99 (R): N 122.800 122.800 120.505 2.295 RESID 99 (R): HA 4.630 4.630 4.400 0.230 RESID 99 (R): C 175.800 175.800 175.165 0.635 RESID 99 (R): CA 56.490 56.490 56.167 0.323 RESID 99 (R): CB 30.410 30.410 30.378 0.032 RESID 99 (R): H 8.602 8.602 8.642 -0.040 RESID 100 (K): N 113.220 113.220 117.736 -4.516 RESID 100 (K): HA 4.940 4.940 4.764 0.176 RESID 100 (K): C 174.100 174.100 174.489 -0.389 RESID 100 (K): CA 53.910 53.910 54.169 -0.259 RESID 100 (K): CB 34.720 34.720 36.010 -1.290 RESID 100 (K): H 7.650 7.650 7.394 0.256 RESID 101 (V): N 116.230 116.230 121.051 -4.821 RESID 101 (V): HA 4.270 4.270 4.156 0.114 RESID 101 (V): C 171.600 171.600 173.540 -1.940 RESID 101 (V): CA 60.260 60.260 59.346 0.914 RESID 101 (V): CB 35.180 35.180 35.411 -0.231 RESID 101 (V): H 8.120 8.120 8.123 -0.003 RESID 102 (R): N 124.980 124.980 127.561 -2.581 RESID 102 (R): HA 5.160 5.160 4.907 0.253 RESID 102 (R): C 174.340 174.340 175.257 -0.917 RESID 102 (R): CA 53.750 53.750 54.696 -0.946 RESID 102 (R): CB 33.350 33.350 31.718 1.632 RESID 102 (R): H 7.930 7.930 8.274 -0.344 RESID 103 (F): N 124.590 124.590 127.183 -2.593 RESID 103 (F): HA 4.792 4.792 4.806 -0.014 RESID 103 (F): C 174.280 174.280 175.032 -0.752 RESID 103 (F): CA 55.980 55.980 54.695 1.285 RESID 103 (F): CB 42.250 42.250 40.024 2.226 RESID 103 (F): H 9.390 9.390 9.173 0.217 RESID 104 (D): N 124.700 124.700 126.556 -1.856 RESID 104 (D): HA 4.799 4.799 4.711 0.088 RESID 104 (D): C 174.500 174.500 174.971 -0.471 RESID 104 (D): CA 54.390 54.390 54.946 -0.555 RESID 104 (D): CB 40.230 40.230 39.770 0.460 RESID 104 (D): H 9.010 9.010 8.935 0.075 RESID 105 (Y): N 129.840 129.840 125.303 4.537 RESID 105 (Y): HA 4.100 4.100 4.529 -0.429 RESID 105 (Y): C 173.100 173.100 173.957 -0.857 RESID 105 (Y): CA 58.680 58.680 57.573 1.107 RESID 105 (Y): CB 41.850 41.850 40.881 0.969 RESID 105 (Y): H 8.140 8.140 8.204 -0.064 RESID 106 (D): N 126.800 126.800 128.227 -1.427 RESID 106 (D): HA 4.220 4.220 4.381 -0.161 RESID 106 (D): C 172.900 172.900 174.634 -1.734 RESID 106 (D): CA 53.510 53.510 53.678 -0.168 RESID 106 (D): CB 39.500 39.500 41.258 -1.758 RESID 106 (D): H 7.730 7.730 8.412 -0.682 RESID 107 (L): N 132.150 132.150 128.073 4.077 RESID 107 (L): HA 2.840 2.840 3.334 -0.494 RESID 107 (L): C 172.100 172.100 174.930 -2.830 RESID 107 (L): CA 53.700 53.700 53.822 -0.122 RESID 107 (L): CB 39.240 39.240 40.751 -1.511 RESID 107 (L): H 7.770 7.770 7.731 0.039 RESID 108 (F): N 118.960 118.960 121.903 -2.943 RESID 108 (F): HA 4.690 4.690 4.884 -0.194 RESID 108 (F): C 174.300 174.300 173.723 0.577 RESID 108 (F): CA 54.690 54.690 55.388 -0.698 RESID 108 (F): CB 40.290 40.290 40.613 -0.323 RESID 108 (F): H 6.060 6.060 7.160 -1.100 RESID 109 (L): N 118.900 118.900 123.425 -4.525 RESID 109 (L): HA 4.400 4.400 4.733 -0.333 RESID 109 (L): CA 52.160 52.160 53.236 -1.076 RESID 109 (L): CB 43.080 43.080 44.673 -1.593 RESID 109 (L): H 8.388 8.388 8.331 0.057 RESID 111 (L): HA 4.440 4.440 4.219 0.221 RESID 111 (L): C 177.300 177.300 176.957 0.343 RESID 111 (L): CA 54.220 54.220 55.348 -1.128 RESID 111 (L): CB 43.870 43.870 42.336 1.534 RESID 112 (E): N 120.660 120.660 123.558 -2.898 RESID 112 (E): HA 4.170 4.170 3.992 0.178 RESID 112 (E): CA 58.460 58.460 58.600 -0.140 RESID 112 (E): CB 29.690 29.690 30.165 -0.475 RESID 112 (E): H 8.780 8.780 8.746 0.034 RESID 113 (G): C 173.900 173.900 173.826 0.074 RESID 113 (G): CA 44.950 44.950 45.087 -0.137 RESID 114 (H): N 120.890 120.890 117.353 3.537 RESID 114 (H): HA 4.906 4.906 5.032 -0.126 RESID 114 (H): CA 54.770 54.770 53.093 1.677 RESID 114 (H): CB 30.590 30.590 30.673 -0.083 RESID 114 (H): H 7.934 7.934 7.608 0.326 RESID 115 (P): HA 4.800 4.800 4.842 -0.042 RESID 115 (P): CA 62.090 62.090 61.067 1.023 RESID 115 (P): CB 30.680 30.680 31.992 -1.312 RESID 116 (P): C 176.600 176.600 175.669 0.931 RESID 116 (P): CB 32.300 32.300 32.019 0.281 RESID 117 (V): N 127.480 127.480 126.526 0.954 RESID 117 (V): HA 3.790 3.790 4.299 -0.509 RESID 117 (V): CA 62.700 62.700 61.764 0.936 RESID 117 (V): CB 33.200 33.200 33.809 -0.609 RESID 117 (V): H 8.890 8.890 7.990 0.900 RESID 118 (N): HA 4.990 4.990 4.977 0.013 RESID 118 (N): C 172.700 172.700 173.581 -0.881 RESID 118 (N): CA 53.360 53.360 53.504 -0.144 RESID 118 (N): CB 39.200 39.200 39.932 -0.732 RESID 119 (H): N 124.930 124.930 125.907 -0.977 RESID 119 (H): HA 4.820 4.820 5.062 -0.242 RESID 119 (H): C 173.500 173.500 172.820 0.680 RESID 119 (H): CA 56.970 56.970 54.819 2.151 RESID 119 (H): CB 34.670 34.670 33.934 0.736 RESID 119 (H): H 8.790 8.790 9.025 -0.235 RESID 120 (L): N 128.280 128.280 125.918 2.362 RESID 120 (L): HA 4.950 4.950 5.120 -0.170 RESID 120 (L): C 174.030 174.030 175.259 -1.229 RESID 120 (L): CA 54.440 54.440 53.601 0.839 RESID 120 (L): CB 46.600 46.600 45.633 0.967 RESID 120 (L): H 7.460 7.460 8.640 -1.180 RESID 121 (R): N 128.060 128.060 123.552 4.508 RESID 121 (R): HA 4.640 4.640 4.697 -0.057 RESID 121 (R): C 173.400 173.400 173.830 -0.430 RESID 121 (R): CA 54.360 54.360 53.921 0.439 RESID 121 (R): CB 34.260 34.260 32.416 1.844 RESID 121 (R): H 9.860 9.860 9.029 0.831 RESID 122 (C): N 125.290 125.290 117.759 7.531 RESID 122 (C): HA 5.020 5.020 5.247 -0.227 RESID 122 (C): C 174.600 174.600 174.430 0.170 RESID 122 (C): CA 58.290 58.290 56.442 1.848 RESID 122 (C): CB 28.030 28.030 30.640 -2.610 RESID 122 (C): H 8.835 8.835 8.605 0.230 RESID 123 (E): N 125.920 125.920 123.040 2.880 RESID 123 (E): HA 4.680 4.680 4.506 0.174 RESID 123 (E): C 174.500 174.500 174.632 -0.132 RESID 123 (E): CA 54.420 54.420 54.737 -0.317 RESID 123 (E): CB 32.583 32.583 32.454 0.129 RESID 123 (E): H 8.970 8.970 9.181 -0.211 RESID 124 (K): N 121.837 121.837 123.427 -1.590 RESID 124 (K): HA 4.960 4.960 4.925 0.035 RESID 124 (K): C 175.700 175.700 175.706 -0.006 RESID 124 (K): CA 55.357 55.357 55.203 0.154 RESID 124 (K): CB 34.189 34.189 34.552 -0.363 RESID 124 (K): H 8.652 8.652 8.415 0.237 RESID 125 (L): N 127.000 127.000 130.141 -3.141 RESID 125 (L): HA 4.650 4.650 4.575 0.075 RESID 125 (L): C 175.110 175.110 175.511 -0.401 RESID 125 (L): CA 53.854 53.854 53.709 0.145 RESID 125 (L): CB 44.267 44.267 42.857 1.410 RESID 125 (L): H 9.175 9.175 9.105 0.070 RESID 126 (T): N 117.779 117.779 120.354 -2.575 RESID 126 (T): HA 4.650 4.650 4.458 0.192 RESID 126 (T): C 173.200 173.200 173.677 -0.477 RESID 126 (T): CA 62.036 62.036 62.080 -0.043 RESID 126 (T): CB 70.284 70.284 68.824 1.460 RESID 126 (T): H 8.331 8.331 8.445 -0.114 RESID 127 (F): N 126.576 126.576 127.616 -1.040 RESID 127 (F): HA 4.590 4.590 4.582 0.008 RESID 127 (F): C 174.860 174.860 174.532 0.328 RESID 127 (F): CA 56.864 56.864 56.823 0.041 RESID 127 (F): CB 39.000 39.000 39.790 -0.790 RESID 127 (F): H 9.051 9.051 8.857 0.194 RESID 128 (N): N 123.040 123.040 122.383 0.657 RESID 128 (N): HA 4.620 4.620 4.632 -0.012 RESID 128 (N): CA 54.480 54.480 53.388 1.093 RESID 128 (N): CB 39.460 39.460 38.899 0.561 RESID 128 (N): H 8.880 8.880 8.726 0.154 RESID 129 (N): HA 4.760 4.760 4.627 0.133 RESID 129 (N): CA 52.900 52.900 53.547 -0.647 RESID 129 (N): CB 38.730 38.730 37.223 1.507 RESID 130 (P): HA 4.790 4.790 4.811 -0.021 RESID 130 (P): C 177.470 177.470 175.983 1.487 RESID 130 (P): CA 62.574 62.574 62.508 0.066 RESID 130 (P): CB 32.310 32.310 33.267 -0.957 RESID 131 (T): N 113.400 113.400 113.527 -0.127 RESID 131 (T): HA 4.300 4.300 4.223 0.077 RESID 131 (T): C 175.200 175.200 176.160 -0.960 RESID 131 (T): CA 62.200 62.200 61.041 1.159 RESID 131 (T): CB 70.600 70.600 70.521 0.079 RESID 131 (T): H 8.950 8.950 8.028 0.922 RESID 132 (E): N 122.199 122.199 125.247 -3.048 RESID 132 (E): HA 4.010 4.010 3.977 0.033 RESID 132 (E): C 178.700 178.700 178.156 0.544 RESID 132 (E): CA 60.294 60.294 60.012 0.282 RESID 132 (E): CB 29.161 29.161 29.652 -0.491 RESID 132 (E): H 8.932 8.932 9.024 -0.092 RESID 133 (D): N 116.324 116.324 119.790 -3.466 RESID 133 (D): HA 4.330 4.330 4.343 -0.013 RESID 133 (D): C 177.800 177.800 178.726 -0.926 RESID 133 (D): CA 57.546 57.546 57.749 -0.203 RESID 133 (D): CB 41.823 41.823 40.575 1.248 RESID 133 (D): H 8.490 8.490 8.216 0.274 RESID 134 (F): N 119.914 119.914 120.792 -0.878 RESID 134 (F): HA 4.610 4.610 4.257 0.353 RESID 134 (F): C 177.300 177.300 177.194 0.106 RESID 134 (F): CA 59.538 59.538 59.472 0.066 RESID 134 (F): CB 39.200 39.200 38.989 0.211 RESID 134 (F): H 7.787 7.787 7.558 0.229 RESID 135 (R): N 119.794 119.794 119.862 -0.068 RESID 135 (R): HA 3.350 3.350 3.619 -0.269 RESID 135 (R): C 177.370 177.370 178.276 -0.906 RESID 135 (R): CA 60.376 60.376 59.966 0.410 RESID 135 (R): CB 30.396 30.396 30.021 0.375 RESID 135 (R): H 9.087 9.087 8.624 0.463 RESID 136 (R): N 114.554 114.554 118.789 -4.235 RESID 136 (R): HA 3.820 3.820 3.882 -0.062 RESID 136 (R): C 178.950 178.950 178.796 0.154 RESID 136 (R): CA 59.800 59.800 60.020 -0.220 RESID 136 (R): CB 30.217 30.217 30.109 0.108 RESID 136 (R): H 7.747 7.747 8.554 -0.807 RESID 137 (K): N 118.298 118.298 118.877 -0.579 RESID 137 (K): HA 3.900 3.900 3.993 -0.093 RESID 137 (K): C 177.980 177.980 179.021 -1.041 RESID 137 (K): CA 60.395 60.395 59.491 0.904 RESID 137 (K): CB 32.447 32.447 32.464 -0.017 RESID 137 (K): H 7.154 7.154 7.448 -0.294 RESID 138 (L): N 117.159 117.159 119.087 -1.928 RESID 138 (L): HA 3.420 3.420 3.695 -0.275 RESID 138 (L): C 179.100 179.100 178.455 0.645 RESID 138 (L): CA 57.231 57.231 57.212 0.019 RESID 138 (L): CB 42.328 42.328 41.408 0.920 RESID 138 (L): H 7.709 7.709 7.843 -0.134 RESID 139 (L): N 115.158 115.158 116.886 -1.728 RESID 139 (L): HA 4.150 4.150 4.097 0.053 RESID 139 (L): C 177.600 177.600 178.616 -1.016 RESID 139 (L): CA 55.529 55.529 56.535 -1.006 RESID 139 (L): CB 41.744 41.744 41.936 -0.192 RESID 139 (L): H 7.507 7.507 7.996 -0.489 RESID 140 (K): N 120.256 120.256 118.415 1.841 RESID 140 (K): HA 4.110 4.110 4.002 0.108 RESID 140 (K): C 175.800 175.800 177.077 -1.277 RESID 140 (K): CA 57.052 57.052 57.394 -0.342 RESID 140 (K): CB 32.646 32.646 32.372 0.274 RESID 140 (K): H 7.304 7.304 7.609 -0.305 N HA C CA CB H RESID 5 (A): 1.700 -0.331 ----- 0.689 -0.295 -0.050 RESID 6 (S): ----- -0.100 ----- 0.867 -0.759 ----- RESID 7 (S): ----- 0.104 ----- -1.260 1.450 ----- RESID 8 (C): ----- -0.120 0.429 1.993 -1.468 ----- RESID 9 (A): 1.052 -0.165 0.314 0.555 1.329 -0.298 RESID 10 (V): -5.017 0.066 -1.290 -0.114 2.218 -0.106 RESID 11 (Q): -1.250 0.391 -0.016 -0.655 1.394 0.105 RESID 12 (V): 2.611 0.335 -0.206 0.533 1.602 0.210 RESID 13 (K): -5.037 -0.022 0.073 0.812 1.788 -0.324 RESID 14 (L): -7.357 -0.540 -0.081 -0.001 1.018 0.350 RESID 15 (E): -1.047 -0.259 -1.124 0.971 -1.284 -0.014 RESID 16 (L): -1.834 -0.147 -1.469 0.337 2.321 0.258 RESID 17 (G): -0.603 ----- -1.967 1.800 ----- -1.255 RESID 18 (H): -7.267 -0.267 -0.319 -0.787 1.598 -1.037 RESID 19 (R): -4.026 0.328 1.645 -0.590 -0.459 0.068 RESID 20 (A): -1.740 -0.042 0.573 1.524 0.572 -0.233 RESID 21 (Q): 0.493 0.125 ----- -0.080 -0.016 -0.019 RESID 22 (V): ----- -1.118 1.155 3.271 -2.425 ----- RESID 23 (R): 0.677 -0.478 ----- 1.470 1.402 0.125 RESID 24 (K): ----- -0.013 0.685 0.501 -0.605 ----- RESID 25 (K): -3.611 0.187 ----- -0.020 1.487 -0.048 RESID 26 (P): ----- 0.236 0.340 -0.145 0.041 ----- RESID 27 (T): -3.444 0.318 0.397 0.096 1.465 0.261 RESID 28 (V): -1.545 0.073 0.978 0.100 -0.242 0.375 RESID 29 (E): -0.108 -0.262 0.272 1.889 -1.185 0.040 RESID 30 (G): -2.350 ----- 0.948 -0.789 ----- 0.046 RESID 31 (F): 0.256 -0.169 0.466 1.344 -3.643 0.124 RESID 32 (T): -3.712 -0.124 0.838 0.070 0.244 -1.354 RESID 33 (H): -0.356 0.276 0.152 0.191 3.987 0.298 RESID 34 (D): -5.233 0.054 -0.073 -0.911 0.028 -0.263 RESID 35 (W): -1.607 0.052 1.357 0.208 1.804 0.551 RESID 36 (M): -0.883 -0.182 -0.609 0.433 -1.406 0.057 RESID 37 (V): 5.096 0.114 -2.162 -1.222 1.403 0.472 RESID 38 (F): -0.995 0.701 -1.886 -0.766 -0.854 -0.580 RESID 39 (V): -3.908 -0.633 0.349 1.621 1.668 -0.712 RESID 40 (R): -0.129 0.019 -0.589 -0.442 0.409 1.218 RESID 41 (G): 1.092 ----- ----- 1.408 ----- 0.288 RESID 42 (P): ----- 0.118 0.625 0.268 -0.371 ----- RESID 43 (E): 0.360 -0.415 -1.235 -0.419 -0.981 0.329 RESID 44 (H): -5.197 0.091 1.574 0.056 -0.070 -0.250 RESID 45 (S): -0.693 0.243 -0.373 1.108 1.736 0.431 RESID 46 (N): -0.309 0.221 0.254 0.066 -1.857 1.191 RESID 47 (I): -6.605 0.951 -0.747 -0.041 -1.302 -0.432 RESID 48 (Q): 3.448 0.107 -0.842 0.206 -0.295 0.254 RESID 49 (H): -1.202 0.171 -0.993 0.255 0.850 -0.020 RESID 50 (F): -4.477 0.316 -0.612 -0.116 1.464 -0.058 RESID 51 (V): 7.002 -0.457 0.104 1.614 -1.386 -0.278 RESID 52 (E): 2.886 -0.567 -0.627 0.713 -0.816 0.410 RESID 53 (K): -5.568 -0.350 -2.300 0.234 -1.855 -0.236 RESID 54 (V): 2.451 0.009 -0.445 -0.319 -2.046 -0.053 RESID 55 (V): 4.056 -0.248 -0.033 -0.065 -2.912 0.103 RESID 56 (F): 1.764 -0.286 -0.339 -0.159 -0.893 0.427 RESID 57 (H): -0.945 -0.090 -0.416 -0.115 1.751 0.191 RESID 58 (L): -0.784 -0.169 -2.657 0.689 -1.262 1.180 RESID 59 (H): 0.641 ----- -1.509 3.829 -0.176 -2.729 RESID 60 (E): -2.054 -0.086 -2.172 -0.137 -0.209 -0.732 RESID 61 (S): 3.988 -0.135 ----- 0.636 -0.256 0.246 RESID 62 (F): 1.374 -0.124 ----- 2.390 -0.604 0.602 RESID 63 (P): ----- -0.028 -0.113 -0.701 -0.063 ----- RESID 64 (R): -4.119 0.008 ----- -0.478 0.052 0.200 RESID 65 (P): ----- -0.358 -1.439 1.631 -0.054 ----- RESID 66 (K): -1.139 -0.257 -0.410 -0.364 -0.176 -0.279 RESID 67 (R): -0.619 0.126 -0.495 0.345 -0.815 0.131 RESID 68 (V): 4.317 -0.401 1.340 2.142 0.179 0.272 RESID 69 (C): 1.515 0.322 ----- 0.421 0.776 0.458 RESID 70 (K): 1.987 -0.069 -1.033 1.554 -0.173 0.502 RESID 71 (D): -2.351 0.187 ----- -0.988 2.209 0.138 RESID 72 (P): ----- -0.833 ----- -2.251 -1.073 ----- RESID 73 (P): ----- 0.001 -1.161 -2.575 2.806 ----- RESID 74 (Y): 0.194 0.361 -2.161 -2.333 -2.962 0.595 RESID 75 (K): 1.319 0.709 -0.499 0.097 -0.708 -0.255 RESID 76 (V): -0.919 -0.277 -0.243 1.263 -0.203 0.338 RESID 77 (E): -0.688 0.145 -0.759 -0.224 0.736 -0.359 RESID 78 (E): 2.216 -0.144 1.340 -0.071 3.212 -0.712 RESID 79 (S): -0.982 0.300 -0.475 1.117 0.556 -0.564 RESID 80 (G): -4.136 ----- 0.780 0.821 ----- 0.004 RESID 81 (Y): 0.766 0.330 0.090 -1.429 1.835 0.672 RESID 82 (A): -0.312 -0.189 ----- 0.429 1.096 -0.201 RESID 83 (G): 0.410 ----- -1.078 0.605 ----- -0.052 RESID 84 (F): -2.575 0.178 -0.950 -0.188 -0.717 -0.449 RESID 85 (I): -4.060 0.234 ----- -1.662 -1.833 -0.196 RESID 86 (L): -21.266 -0.047 ----- 2.271 0.065 1.150 RESID 87 (P): ----- 0.558 -0.465 0.408 1.070 ----- RESID 88 (I): -0.217 0.515 0.876 -0.094 2.313 0.719 RESID 89 (E): -1.758 -0.071 -1.794 -0.426 1.076 0.306 RESID 90 (V): 0.318 0.014 0.318 0.821 -0.477 0.107 RESID 91 (Y): -2.706 0.162 1.396 -0.958 1.649 -0.442 RESID 92 (F): -2.119 0.456 ----- 1.369 1.354 -0.307 RESID 93 (K): 1.686 0.031 -1.232 -0.823 -0.758 -0.308 RESID 94 (N): -2.762 -0.304 ----- -1.244 -1.136 -0.278 RESID 95 (K): ----- -0.077 -0.022 -0.407 -0.166 ----- RESID 96 (E): -2.085 0.147 -2.943 -1.113 1.657 -0.539 RESID 97 (E): -4.637 0.261 ----- -1.360 0.161 -0.248 RESID 98 (P): ----- 0.779 -0.792 -1.763 2.423 ----- RESID 99 (R): 2.295 0.230 0.635 0.323 0.032 -0.040 RESID 100 (K): -4.516 0.176 -0.389 -0.259 -1.290 0.256 RESID 101 (V): -4.821 0.114 -1.940 0.914 -0.231 -0.003 RESID 102 (R): -2.581 0.253 -0.917 -0.946 1.632 -0.344 RESID 103 (F): -2.593 -0.014 -0.752 1.285 2.226 0.217 RESID 104 (D): -1.856 0.088 -0.471 -0.555 0.460 0.075 RESID 105 (Y): 4.537 -0.429 -0.857 1.107 0.969 -0.064 RESID 106 (D): -1.427 -0.161 -1.734 -0.168 -1.758 -0.682 RESID 107 (L): 4.077 -0.494 -2.830 -0.122 -1.511 0.039 RESID 108 (F): -2.943 -0.194 0.577 -0.698 -0.323 -1.100 RESID 109 (L): -4.525 -0.333 ----- -1.076 -1.593 0.057 RESID 111 (L): ----- 0.221 0.343 -1.128 1.534 ----- RESID 112 (E): -2.898 0.178 ----- -0.140 -0.475 0.034 RESID 113 (G): ----- ----- 0.074 -0.137 ----- ----- RESID 114 (H): 3.537 -0.126 ----- 1.677 -0.083 0.326 RESID 115 (P): ----- -0.042 ----- 1.023 -1.312 ----- RESID 116 (P): ----- ----- 0.931 ----- 0.281 ----- RESID 117 (V): 0.954 -0.509 ----- 0.936 -0.609 0.900 RESID 118 (N): ----- 0.013 -0.881 -0.144 -0.732 ----- RESID 119 (H): -0.977 -0.242 0.680 2.151 0.736 -0.235 RESID 120 (L): 2.362 -0.170 -1.229 0.839 0.967 -1.180 RESID 121 (R): 4.508 -0.057 -0.430 0.439 1.844 0.831 RESID 122 (C): 7.531 -0.227 0.170 1.848 -2.610 0.230 RESID 123 (E): 2.880 0.174 -0.132 -0.317 0.129 -0.211 RESID 124 (K): -1.590 0.035 -0.006 0.154 -0.363 0.237 RESID 125 (L): -3.141 0.075 -0.401 0.145 1.410 0.070 RESID 126 (T): -2.575 0.192 -0.477 -0.043 1.460 -0.114 RESID 127 (F): -1.040 0.008 0.328 0.041 -0.790 0.194 RESID 128 (N): 0.657 -0.012 ----- 1.093 0.561 0.154 RESID 129 (N): ----- 0.133 ----- -0.647 1.507 ----- RESID 130 (P): ----- -0.021 1.487 0.066 -0.957 ----- RESID 131 (T): -0.127 0.077 -0.960 1.159 0.079 0.922 RESID 132 (E): -3.048 0.033 0.544 0.282 -0.491 -0.092 RESID 133 (D): -3.466 -0.013 -0.926 -0.203 1.248 0.274 RESID 134 (F): -0.878 0.353 0.106 0.066 0.211 0.229 RESID 135 (R): -0.068 -0.269 -0.906 0.410 0.375 0.463 RESID 136 (R): -4.235 -0.062 0.154 -0.220 0.108 -0.807 RESID 137 (K): -0.579 -0.093 -1.041 0.904 -0.017 -0.294 RESID 138 (L): -1.928 -0.275 0.645 0.019 0.920 -0.134 RESID 139 (L): -1.728 0.053 -1.016 -1.006 -0.192 -0.489 RESID 140 (K): 1.841 0.108 -1.277 -0.342 0.274 -0.305 DATA CS_STAT_INFO N RMS: 3.603 ppm Count: 114 Average Difference: 0.991 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 139 Average Difference: 0.022 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 110 Average Difference: 0.339 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 135 Average Difference: -0.219 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 130 Average Difference: -0.142 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 114 Average Difference: 0.009 +/- 0.547 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 177.045 -1.245 RESID 4 (M): CA 55.350 55.350 55.924 -0.574 RESID 4 (M): CB 32.880 32.880 29.423 3.457 RESID 5 (A): N 125.230 125.230 120.611 4.619 RESID 5 (A): HA 4.350 4.350 3.924 0.426 RESID 5 (A): CA 52.430 52.430 53.614 -1.184 RESID 5 (A): CB 19.370 19.370 17.793 1.577 RESID 5 (A): H 8.320 8.320 8.468 -0.148 RESID 6 (S): HA 4.490 4.490 4.623 -0.133 RESID 6 (S): CA 58.200 58.200 56.984 1.216 RESID 6 (S): CB 63.700 63.700 64.146 -0.446 RESID 7 (S): HA 4.530 4.530 4.650 -0.120 RESID 7 (S): CA 58.200 58.200 58.967 -0.767 RESID 7 (S): CB 63.700 63.700 62.841 0.859 RESID 8 (C): HA 4.610 4.610 4.445 0.165 RESID 8 (C): C 173.500 173.500 173.668 -0.168 RESID 8 (C): CA 58.340 58.340 58.922 -0.583 RESID 8 (C): CB 28.490 28.490 26.947 1.543 RESID 9 (A): N 124.700 124.700 129.667 -4.967 RESID 9 (A): HA 4.790 4.790 5.193 -0.403 RESID 9 (A): C 177.400 177.400 176.689 0.711 RESID 9 (A): CA 52.070 52.070 50.481 1.589 RESID 9 (A): CB 20.629 20.629 20.483 0.146 RESID 9 (A): H 7.960 7.960 8.516 -0.556 RESID 10 (V): N 120.124 120.124 124.376 -4.252 RESID 10 (V): HA 4.290 4.290 4.117 0.173 RESID 10 (V): C 173.900 173.900 175.117 -1.217 RESID 10 (V): CA 61.550 61.550 61.590 -0.040 RESID 10 (V): CB 34.900 34.900 32.445 2.455 RESID 10 (V): H 8.424 8.424 8.485 -0.061 RESID 11 (Q): N 125.818 125.818 126.850 -1.032 RESID 11 (Q): HA 5.560 5.560 5.396 0.164 RESID 11 (Q): C 175.400 175.400 175.265 0.135 RESID 11 (Q): CA 54.123 54.123 54.635 -0.512 RESID 11 (Q): CB 32.029 32.029 30.309 1.720 RESID 11 (Q): H 8.636 8.636 8.609 0.027 RESID 12 (V): N 119.106 119.106 119.683 -0.577 RESID 12 (V): HA 4.630 4.630 4.382 0.248 RESID 12 (V): C 173.800 173.800 174.702 -0.902 RESID 12 (V): CA 59.800 59.800 59.388 0.412 RESID 12 (V): CB 35.711 35.711 33.250 2.461 RESID 12 (V): H 8.827 8.827 8.975 -0.148 RESID 13 (K): N 121.700 121.700 126.463 -4.763 RESID 13 (K): HA 5.200 5.200 5.215 -0.015 RESID 13 (K): C 175.030 175.030 176.123 -1.093 RESID 13 (K): CA 55.430 55.430 55.162 0.268 RESID 13 (K): CB 35.920 35.920 34.071 1.849 RESID 13 (K): H 8.234 8.234 8.561 -0.327 RESID 14 (L): N 119.100 119.100 124.002 -4.902 RESID 14 (L): HA 4.950 4.950 5.181 -0.231 RESID 14 (L): C 175.110 175.110 175.907 -0.797 RESID 14 (L): CA 53.357 53.357 53.373 -0.016 RESID 14 (L): CB 46.921 46.921 45.756 1.165 RESID 14 (L): H 8.840 8.840 8.289 0.551 RESID 15 (E): N 120.978 120.978 119.936 1.042 RESID 15 (E): HA 4.990 4.990 5.136 -0.146 RESID 15 (E): C 173.800 173.800 174.868 -1.068 RESID 15 (E): CA 55.428 55.428 55.048 0.380 RESID 15 (E): CB 31.826 31.826 33.411 -1.585 RESID 15 (E): H 9.181 9.181 9.028 0.153 RESID 16 (L): N 124.438 124.438 126.480 -2.042 RESID 16 (L): HA 5.110 5.110 5.380 -0.270 RESID 16 (L): C 174.700 174.700 176.178 -1.478 RESID 16 (L): CA 53.076 53.076 52.609 0.467 RESID 16 (L): CB 44.892 44.892 43.099 1.793 RESID 16 (L): H 8.891 8.891 8.874 0.017 RESID 17 (G): N 108.067 108.067 108.178 -0.111 RESID 17 (G): C 170.350 170.350 172.359 -2.009 RESID 17 (G): CA 46.984 46.984 45.347 1.637 RESID 17 (G): H 7.227 7.227 8.358 -1.131 RESID 18 (H): N 111.200 111.200 118.759 -7.559 RESID 18 (H): HA 5.620 5.620 5.785 -0.165 RESID 18 (H): C 172.400 172.400 172.680 -0.280 RESID 18 (H): CA 54.940 54.940 55.877 -0.937 RESID 18 (H): CB 34.160 34.160 32.617 1.542 RESID 18 (H): H 8.150 8.150 9.127 -0.977 RESID 19 (R): N 117.800 117.800 122.304 -4.504 RESID 19 (R): HA 5.100 5.100 4.790 0.310 RESID 19 (R): C 175.800 175.800 174.058 1.742 RESID 19 (R): CA 53.500 53.500 54.069 -0.569 RESID 19 (R): CB 34.650 34.650 35.165 -0.515 RESID 19 (R): H 9.010 9.010 8.894 0.116 RESID 20 (A): N 120.390 120.390 122.197 -1.807 RESID 20 (A): HA 5.530 5.530 5.559 -0.029 RESID 20 (A): C 175.800 175.800 175.072 0.728 RESID 20 (A): CA 52.190 52.190 50.816 1.374 RESID 20 (A): CB 23.750 23.750 23.033 0.717 RESID 20 (A): H 8.070 8.070 8.402 -0.332 RESID 21 (Q): N 121.790 121.790 121.303 0.487 RESID 21 (Q): HA 5.230 5.230 4.838 0.392 RESID 21 (Q): CA 54.330 54.330 54.507 -0.177 RESID 21 (Q): CB 32.900 32.900 32.911 -0.011 RESID 21 (Q): H 9.240 9.240 9.117 0.123 RESID 22 (V): HA 3.630 3.630 4.329 -0.699 RESID 22 (V): C 176.500 176.500 175.763 0.737 RESID 22 (V): CA 63.030 63.030 60.531 2.499 RESID 22 (V): CB 31.600 31.600 33.446 -1.846 RESID 23 (R): N 127.840 127.840 127.826 0.014 RESID 23 (R): HA 4.130 4.130 4.441 -0.311 RESID 23 (R): CA 56.600 56.600 55.730 0.870 RESID 23 (R): CB 32.150 32.150 30.691 1.460 RESID 23 (R): H 8.720 8.720 8.133 0.587 RESID 24 (K): HA 4.040 4.040 4.278 -0.238 RESID 24 (K): C 176.960 176.960 176.616 0.344 RESID 24 (K): CA 58.800 58.800 57.145 1.655 RESID 24 (K): CB 32.060 32.060 32.285 -0.225 RESID 25 (K): N 115.870 115.870 119.753 -3.883 RESID 25 (K): HA 4.830 4.830 4.653 0.177 RESID 25 (K): CA 52.960 52.960 54.073 -1.113 RESID 25 (K): CB 35.080 35.080 34.184 0.896 RESID 25 (K): H 7.720 7.720 7.490 0.230 RESID 26 (P): HA 4.830 4.830 4.737 0.093 RESID 26 (P): C 177.400 177.400 176.721 0.679 RESID 26 (P): CA 62.650 62.650 62.692 -0.042 RESID 26 (P): CB 32.390 32.390 32.316 0.074 RESID 27 (T): N 111.270 111.270 114.502 -3.232 RESID 27 (T): HA 4.530 4.530 4.302 0.228 RESID 27 (T): C 177.300 177.300 176.817 0.483 RESID 27 (T): CA 61.300 61.300 60.490 0.809 RESID 27 (T): CB 71.460 71.460 70.176 1.284 RESID 27 (T): H 8.380 8.380 8.061 0.319 RESID 28 (V): N 121.170 121.170 123.102 -1.932 RESID 28 (V): HA 3.883 3.883 3.811 0.072 RESID 28 (V): C 177.030 177.030 175.984 1.046 RESID 28 (V): CA 65.200 65.200 65.070 0.129 RESID 28 (V): CB 31.400 31.400 31.671 -0.271 RESID 28 (V): H 8.910 8.910 8.546 0.364 RESID 29 (E): N 116.800 116.800 116.770 0.030 RESID 29 (E): HA 3.920 3.920 4.180 -0.260 RESID 29 (E): C 176.200 176.200 175.923 0.277 RESID 29 (E): CA 57.250 57.250 55.365 1.885 RESID 29 (E): CB 28.170 28.170 29.453 -1.283 RESID 29 (E): H 7.990 7.990 7.844 0.146 RESID 30 (G): N 105.500 105.500 108.399 -2.899 RESID 30 (G): C 174.900 174.900 174.067 0.833 RESID 30 (G): CA 44.460 44.460 45.222 -0.762 RESID 30 (G): H 7.950 7.950 7.875 0.075 RESID 31 (F): N 119.300 119.300 118.847 0.453 RESID 31 (F): HA 4.760 4.760 5.049 -0.289 RESID 31 (F): C 176.400 176.400 175.872 0.528 RESID 31 (F): CA 55.900 55.900 54.342 1.558 RESID 31 (F): CB 35.500 35.500 38.902 -3.402 RESID 31 (F): H 7.520 7.520 7.245 0.275 RESID 32 (T): N 112.300 112.300 117.337 -5.037 RESID 32 (T): HA 4.330 4.330 4.501 -0.171 RESID 32 (T): C 175.200 175.200 174.328 0.872 RESID 32 (T): CA 62.780 62.780 63.043 -0.263 RESID 32 (T): CB 70.350 70.350 70.076 0.274 RESID 32 (T): H 7.770 7.770 9.156 -1.386 RESID 33 (H): N 121.900 121.900 121.589 0.311 RESID 33 (H): HA 5.500 5.500 4.972 0.528 RESID 33 (H): C 173.880 173.880 173.631 0.249 RESID 33 (H): CA 56.780 56.780 56.818 -0.038 RESID 33 (H): CB 35.640 35.640 31.930 3.709 RESID 33 (H): H 9.110 9.110 8.817 0.293 RESID 34 (D): N 120.300 120.300 123.849 -3.549 RESID 34 (D): HA 5.400 5.400 5.467 -0.067 RESID 34 (D): C 175.100 175.100 175.320 -0.220 RESID 34 (D): CA 53.310 53.310 53.862 -0.552 RESID 34 (D): CB 43.100 43.100 43.561 -0.461 RESID 34 (D): H 8.810 8.810 8.947 -0.137 RESID 35 (W): N 119.800 119.800 119.337 0.463 RESID 35 (W): HA 5.730 5.730 5.497 0.233 RESID 35 (W): C 174.900 174.900 173.267 1.633 RESID 35 (W): CA 54.900 54.900 55.198 -0.298 RESID 35 (W): CB 35.070 35.070 33.112 1.958 RESID 35 (W): H 9.250 9.250 8.830 0.420 RESID 36 (M): N 120.980 120.980 121.556 -0.576 RESID 36 (M): HA 5.750 5.750 5.899 -0.149 RESID 36 (M): C 173.700 173.700 174.238 -0.538 RESID 36 (M): CA 54.830 54.830 54.207 0.623 RESID 36 (M): CB 35.220 35.220 36.834 -1.614 RESID 36 (M): H 9.080 9.080 8.955 0.125 RESID 37 (V): N 126.220 126.220 120.865 5.355 RESID 37 (V): HA 5.310 5.310 5.106 0.204 RESID 37 (V): C 172.300 172.300 174.265 -1.965 RESID 37 (V): CA 58.540 58.540 59.764 -1.224 RESID 37 (V): CB 35.070 35.070 33.711 1.359 RESID 37 (V): H 9.080 9.080 8.815 0.265 RESID 38 (F): N 120.640 120.640 122.681 -2.041 RESID 38 (F): HA 5.970 5.970 5.299 0.671 RESID 38 (F): C 172.960 172.960 175.229 -2.269 RESID 38 (F): CA 56.130 56.130 56.794 -0.664 RESID 38 (F): CB 43.000 43.000 43.311 -0.311 RESID 38 (F): H 8.320 8.320 9.051 -0.731 RESID 39 (V): N 116.500 116.500 121.093 -4.593 RESID 39 (V): HA 5.010 5.010 5.558 -0.548 RESID 39 (V): C 174.700 174.700 174.325 0.375 RESID 39 (V): CA 61.640 61.640 60.096 1.544 RESID 39 (V): CB 35.400 35.400 33.657 1.743 RESID 39 (V): H 8.580 8.580 9.356 -0.776 RESID 40 (R): N 124.100 124.100 124.094 0.006 RESID 40 (R): HA 5.080 5.080 4.981 0.099 RESID 40 (R): C 173.800 173.800 174.172 -0.372 RESID 40 (R): CA 54.930 54.930 55.765 -0.835 RESID 40 (R): CB 33.580 33.580 32.683 0.897 RESID 40 (R): H 9.880 9.880 8.735 1.145 RESID 41 (G): N 107.640 107.640 106.342 1.298 RESID 41 (G): CA 43.970 43.970 42.646 1.324 RESID 41 (G): H 8.910 8.910 8.590 0.320 RESID 42 (P): HA 4.490 4.490 4.365 0.125 RESID 42 (P): C 177.300 177.300 176.699 0.601 RESID 42 (P): CA 62.440 62.440 62.754 -0.314 RESID 42 (P): CB 32.110 32.110 32.549 -0.439 RESID 43 (E): N 121.050 121.050 121.408 -0.358 RESID 43 (E): HA 3.790 3.790 3.918 -0.128 RESID 43 (E): C 176.110 176.110 176.004 0.106 RESID 43 (E): CA 57.850 57.850 58.395 -0.545 RESID 43 (E): CB 27.850 27.850 28.304 -0.454 RESID 43 (E): H 9.060 9.060 8.692 0.368 RESID 44 (H): N 114.100 114.100 115.337 -1.237 RESID 44 (H): HA 4.351 4.351 4.293 0.058 RESID 44 (H): C 175.170 175.170 174.858 0.312 RESID 44 (H): CA 57.650 57.650 56.993 0.657 RESID 44 (H): CB 28.370 28.370 28.607 -0.237 RESID 44 (H): H 8.420 8.420 8.644 -0.224 RESID 45 (S): N 115.540 115.540 117.585 -2.045 RESID 45 (S): HA 4.560 4.560 4.686 -0.126 RESID 45 (S): C 173.700 173.700 173.758 -0.058 RESID 45 (S): CA 58.710 58.710 57.339 1.371 RESID 45 (S): CB 65.040 65.040 63.586 1.454 RESID 45 (S): H 7.870 7.870 7.977 -0.107 RESID 46 (N): N 123.900 123.900 124.730 -0.830 RESID 46 (N): HA 5.120 5.120 4.910 0.210 RESID 46 (N): C 176.300 176.300 175.654 0.646 RESID 46 (N): CA 52.690 52.690 52.971 -0.282 RESID 46 (N): CB 38.730 38.730 40.318 -1.588 RESID 46 (N): H 9.480 9.480 8.702 0.778 RESID 47 (I): N 115.240 115.240 121.710 -6.470 RESID 47 (I): HA 3.940 3.940 3.311 0.629 RESID 47 (I): C 176.000 176.000 176.855 -0.855 RESID 47 (I): CA 63.200 63.200 63.121 0.079 RESID 47 (I): CB 36.700 36.700 38.129 -1.429 RESID 47 (I): H 8.170 8.170 8.608 -0.438 RESID 48 (Q): N 123.200 123.200 120.016 3.184 RESID 48 (Q): HA 4.280 4.280 4.139 0.141 RESID 48 (Q): C 175.670 175.670 176.386 -0.716 RESID 48 (Q): CA 57.900 57.900 58.150 -0.250 RESID 48 (Q): CB 26.990 26.990 27.484 -0.494 RESID 48 (Q): H 8.850 8.850 8.550 0.300 RESID 49 (H): N 115.400 115.400 115.286 0.114 RESID 49 (H): HA 4.570 4.570 4.419 0.151 RESID 49 (H): C 176.380 176.380 177.027 -0.647 RESID 49 (H): CA 58.750 58.750 58.386 0.364 RESID 49 (H): CB 31.620 31.620 30.735 0.885 RESID 49 (H): H 7.400 7.400 7.650 -0.250 RESID 50 (F): N 109.800 109.800 113.624 -3.824 RESID 50 (F): HA 5.230 5.230 4.916 0.314 RESID 50 (F): C 173.800 173.800 174.294 -0.494 RESID 50 (F): CA 56.660 56.660 56.796 -0.136 RESID 50 (F): CB 41.000 41.000 39.633 1.367 RESID 50 (F): H 7.570 7.570 7.620 -0.050 RESID 51 (V): N 127.810 127.810 120.493 7.317 RESID 51 (V): HA 4.370 4.370 4.911 -0.541 RESID 51 (V): C 174.500 174.500 174.456 0.044 RESID 51 (V): CA 63.000 63.000 61.280 1.720 RESID 51 (V): CB 33.280 33.280 34.957 -1.677 RESID 51 (V): H 7.810 7.810 8.055 -0.244 RESID 52 (E): N 130.700 130.700 127.427 3.273 RESID 52 (E): HA 3.980 3.980 4.459 -0.479 RESID 52 (E): C 175.400 175.400 175.833 -0.433 RESID 52 (E): CA 58.100 58.100 57.385 0.715 RESID 52 (E): CB 31.580 31.580 32.038 -0.458 RESID 52 (E): H 9.380 9.380 8.820 0.560 RESID 53 (K): N 109.200 109.200 114.613 -5.413 RESID 53 (K): HA 4.800 4.800 4.935 -0.135 RESID 53 (K): C 172.300 172.300 174.327 -2.027 RESID 53 (K): CA 54.840 54.840 54.770 0.070 RESID 53 (K): CB 34.250 34.250 35.919 -1.669 RESID 53 (K): H 7.190 7.190 7.386 -0.196 RESID 54 (V): N 120.380 120.380 117.637 2.743 RESID 54 (V): HA 4.770 4.770 4.628 0.142 RESID 54 (V): C 173.600 173.600 173.850 -0.250 RESID 54 (V): CA 61.040 61.040 61.431 -0.391 RESID 54 (V): CB 34.700 34.700 36.647 -1.946 RESID 54 (V): H 8.450 8.450 8.284 0.166 RESID 55 (V): N 126.920 126.920 122.648 4.272 RESID 55 (V): HA 4.700 4.700 4.915 -0.215 RESID 55 (V): C 173.800 173.800 173.788 0.012 RESID 55 (V): CA 60.870 60.870 60.812 0.058 RESID 55 (V): CB 34.100 34.100 36.983 -2.883 RESID 55 (V): H 9.260 9.260 8.892 0.368 RESID 56 (F): N 126.130 126.130 123.804 2.326 RESID 56 (F): HA 4.690 4.690 4.967 -0.277 RESID 56 (F): C 174.000 174.000 174.167 -0.167 RESID 56 (F): CA 56.580 56.580 56.846 -0.266 RESID 56 (F): CB 40.890 40.890 42.160 -1.270 RESID 56 (F): H 9.290 9.290 8.827 0.463 RESID 57 (H): N 124.180 124.180 124.770 -0.590 RESID 57 (H): HA 4.800 4.800 4.907 -0.107 RESID 57 (H): C 174.700 174.700 175.065 -0.365 RESID 57 (H): CA 55.320 55.320 55.192 0.128 RESID 57 (H): CB 30.100 30.100 28.431 1.669 RESID 57 (H): H 8.690 8.690 8.544 0.146 RESID 58 (L): N 122.050 122.050 122.530 -0.480 RESID 58 (L): HA 4.240 4.240 4.394 -0.154 RESID 58 (L): C 174.400 174.400 176.934 -2.534 RESID 58 (L): CA 55.410 55.410 54.758 0.652 RESID 58 (L): CB 41.160 41.160 42.463 -1.303 RESID 58 (L): H 9.050 9.050 7.831 1.219 RESID 59 (H): N 118.510 118.510 118.591 -0.081 RESID 59 (H): C 175.300 175.300 176.705 -1.405 RESID 59 (H): CA 59.110 59.110 56.070 3.040 RESID 59 (H): CB 30.930 30.930 30.434 0.496 RESID 59 (H): H 5.160 5.160 7.671 -2.511 RESID 60 (E): N 122.190 122.190 125.621 -3.431 RESID 60 (E): HA 3.960 3.960 3.978 -0.018 RESID 60 (E): C 175.130 175.130 176.863 -1.733 RESID 60 (E): CA 59.010 59.010 58.964 0.046 RESID 60 (E): CB 28.820 28.820 28.957 -0.137 RESID 60 (E): H 7.960 7.960 8.526 -0.566 RESID 61 (S): N 116.940 116.940 113.939 3.001 RESID 61 (S): HA 4.200 4.200 4.315 -0.115 RESID 61 (S): CA 60.010 60.010 60.086 -0.076 RESID 61 (S): CB 63.140 63.140 63.527 -0.387 RESID 61 (S): H 8.540 8.540 7.485 1.055 RESID 62 (F): N 123.700 123.700 122.930 0.770 RESID 62 (F): HA 4.550 4.550 4.652 -0.102 RESID 62 (F): CA 57.940 57.940 55.785 2.155 RESID 62 (F): CB 38.400 38.400 39.024 -0.624 RESID 62 (F): H 8.640 8.640 8.160 0.480 RESID 63 (P): HA 4.410 4.410 4.466 -0.056 RESID 63 (P): C 176.400 176.400 176.548 -0.148 RESID 63 (P): CA 62.600 62.600 63.227 -0.627 RESID 63 (P): CB 31.860 31.860 31.896 -0.036 RESID 64 (R): N 116.840 116.840 121.662 -4.822 RESID 64 (R): HA 4.100 4.100 4.072 0.028 RESID 64 (R): CA 55.610 55.610 56.112 -0.502 RESID 64 (R): CB 28.830 28.830 28.741 0.089 RESID 64 (R): H 8.890 8.890 8.744 0.146 RESID 65 (P): HA 3.990 3.990 4.371 -0.381 RESID 65 (P): C 175.800 175.800 177.193 -1.393 RESID 65 (P): CA 65.810 65.810 63.951 1.859 RESID 65 (P): CB 31.880 31.880 31.918 -0.038 RESID 66 (K): N 119.035 119.035 120.381 -1.346 RESID 66 (K): HA 4.610 4.610 4.871 -0.261 RESID 66 (K): C 175.400 175.400 175.830 -0.430 RESID 66 (K): CA 55.453 55.453 55.665 -0.212 RESID 66 (K): CB 31.730 31.730 31.866 -0.136 RESID 66 (K): H 7.630 7.630 7.863 -0.233 RESID 67 (R): N 127.394 127.394 127.852 -0.458 RESID 67 (R): HA 4.740 4.740 4.613 0.127 RESID 67 (R): C 174.500 174.500 174.925 -0.425 RESID 67 (R): CA 52.800 52.800 52.476 0.324 RESID 67 (R): CB 29.714 29.714 30.552 -0.838 RESID 67 (R): H 8.855 8.855 8.769 0.086 RESID 68 (V): N 124.388 124.388 119.938 4.450 RESID 68 (V): HA 4.580 4.580 4.887 -0.307 RESID 68 (V): C 176.850 176.850 175.414 1.436 RESID 68 (V): CA 62.073 62.073 60.141 1.932 RESID 68 (V): CB 33.604 33.604 33.391 0.213 RESID 68 (V): H 8.681 8.681 8.443 0.238 RESID 69 (C): N 127.080 127.080 126.777 0.303 RESID 69 (C): HA 5.070 5.070 4.719 0.351 RESID 69 (C): CA 58.346 58.346 58.597 -0.251 RESID 69 (C): CB 30.770 30.770 30.219 0.551 RESID 69 (C): H 9.455 9.455 9.012 0.443 RESID 70 (K): N 125.480 125.480 123.417 2.063 RESID 70 (K): HA 4.490 4.490 4.548 -0.058 RESID 70 (K): C 174.300 174.300 175.463 -1.163 RESID 70 (K): CA 57.760 57.760 56.379 1.381 RESID 70 (K): CB 33.170 33.170 33.470 -0.300 RESID 70 (K): H 9.050 9.050 8.746 0.304 RESID 71 (D): N 116.940 116.940 120.289 -3.349 RESID 71 (D): HA 5.100 5.100 4.887 0.213 RESID 71 (D): CA 51.080 51.080 51.862 -0.782 RESID 71 (D): CB 43.380 43.380 41.230 2.150 RESID 71 (D): H 7.620 7.620 7.537 0.083 RESID 72 (P): HA 3.260 3.260 4.137 -0.877 RESID 72 (P): CA 60.650 60.650 62.874 -2.224 RESID 72 (P): CB 30.040 30.040 31.170 -1.130 RESID 73 (P): HA 4.100 4.100 4.184 -0.084 RESID 73 (P): C 174.700 174.700 176.411 -1.711 RESID 73 (P): CA 61.690 61.690 64.323 -2.632 RESID 73 (P): CB 34.040 34.040 31.203 2.837 RESID 74 (Y): N 125.400 125.400 125.390 0.010 RESID 74 (Y): HA 4.850 4.850 4.530 0.320 RESID 74 (Y): C 172.900 172.900 175.235 -2.335 RESID 74 (Y): CA 55.670 55.670 58.076 -2.406 RESID 74 (Y): CB 35.400 35.400 38.683 -3.283 RESID 74 (Y): H 8.960 8.960 8.355 0.605 RESID 75 (K): N 121.400 121.400 119.509 1.891 RESID 75 (K): HA 5.590 5.590 5.039 0.551 RESID 75 (K): C 173.800 173.800 174.161 -0.361 RESID 75 (K): CA 54.650 54.650 54.705 -0.055 RESID 75 (K): CB 35.890 35.890 36.417 -0.527 RESID 75 (K): H 7.670 7.670 8.069 -0.399 RESID 76 (V): N 119.800 119.800 121.311 -1.511 RESID 76 (V): HA 3.890 3.890 4.128 -0.238 RESID 76 (V): C 173.900 173.900 174.584 -0.684 RESID 76 (V): CA 61.730 61.730 60.093 1.637 RESID 76 (V): CB 35.540 35.540 34.623 0.917 RESID 76 (V): H 8.180 8.180 7.678 0.502 RESID 77 (E): N 126.190 126.190 127.845 -1.655 RESID 77 (E): HA 4.950 4.950 4.942 0.008 RESID 77 (E): C 174.700 174.700 175.136 -0.436 RESID 77 (E): CA 54.940 54.940 55.242 -0.302 RESID 77 (E): CB 31.550 31.550 31.533 0.017 RESID 77 (E): H 8.270 8.270 8.629 -0.359 RESID 78 (E): N 126.180 126.180 123.221 2.959 RESID 78 (E): HA 4.450 4.450 4.575 -0.125 RESID 78 (E): C 175.400 175.400 174.092 1.308 RESID 78 (E): CA 54.042 54.042 53.877 0.166 RESID 78 (E): CB 37.100 37.100 33.755 3.345 RESID 78 (E): H 7.870 7.870 8.457 -0.587 RESID 79 (S): N 112.109 112.109 113.419 -1.310 RESID 79 (S): HA 5.560 5.560 5.327 0.233 RESID 79 (S): C 172.490 172.490 173.127 -0.637 RESID 79 (S): CA 57.754 57.754 56.733 1.021 RESID 79 (S): CB 65.861 65.861 65.179 0.682 RESID 79 (S): H 7.714 7.714 8.265 -0.551 RESID 80 (G): N 106.048 106.048 110.950 -4.902 RESID 80 (G): C 172.630 172.630 172.102 0.528 RESID 80 (G): CA 46.570 46.570 45.141 1.429 RESID 80 (G): H 8.828 8.828 8.882 -0.054 RESID 81 (Y): N 115.280 115.280 117.150 -1.870 RESID 81 (Y): HA 5.680 5.680 5.327 0.353 RESID 81 (Y): C 174.100 174.100 173.942 0.158 RESID 81 (Y): CA 55.500 55.500 56.329 -0.829 RESID 81 (Y): CB 41.340 41.340 38.685 2.655 RESID 81 (Y): H 8.770 8.770 8.201 0.569 RESID 82 (A): N 122.350 122.350 122.696 -0.346 RESID 82 (A): HA 4.400 4.400 4.549 -0.149 RESID 82 (A): CA 52.040 52.040 51.850 0.190 RESID 82 (A): CB 22.400 22.400 20.974 1.427 RESID 82 (A): H 7.160 7.160 7.430 -0.270 RESID 83 (G): N 107.100 107.100 106.672 0.428 RESID 83 (G): C 172.500 172.500 173.577 -1.077 RESID 83 (G): CA 44.610 44.610 44.039 0.570 RESID 83 (G): H 8.220 8.220 8.226 -0.006 RESID 84 (F): N 111.660 111.660 114.969 -3.309 RESID 84 (F): HA 4.690 4.690 4.545 0.145 RESID 84 (F): C 172.460 172.460 173.078 -0.618 RESID 84 (F): CA 56.500 56.500 56.420 0.080 RESID 84 (F): CB 38.580 38.580 39.514 -0.934 RESID 84 (F): H 7.700 7.700 7.989 -0.289 RESID 85 (I): N 117.810 117.810 121.206 -3.396 RESID 85 (I): HA 4.310 4.310 4.127 0.183 RESID 85 (I): CA 59.340 59.340 61.023 -1.683 RESID 85 (I): CB 35.260 35.260 37.130 -1.870 RESID 85 (I): H 8.340 8.340 8.320 0.020 RESID 86 (L): N 108.130 108.130 128.924 -20.794 RESID 86 (L): HA 4.980 4.980 5.087 -0.107 RESID 86 (L): CA 53.200 53.200 51.098 2.102 RESID 86 (L): CB 45.300 45.300 45.452 -0.152 RESID 86 (L): H 9.900 9.900 8.808 1.092 RESID 87 (P): HA 5.100 5.100 4.577 0.523 RESID 87 (P): C 175.340 175.340 176.173 -0.833 RESID 87 (P): CA 63.110 63.110 62.739 0.371 RESID 87 (P): CB 31.560 31.560 30.442 1.118 RESID 88 (I): N 126.000 126.000 126.158 -0.158 RESID 88 (I): HA 4.790 4.790 4.338 0.452 RESID 88 (I): C 176.100 176.100 175.173 0.927 RESID 88 (I): CA 60.560 60.560 60.538 0.023 RESID 88 (I): CB 42.000 42.000 40.119 1.881 RESID 88 (I): H 9.380 9.380 8.928 0.452 RESID 89 (E): N 123.900 123.900 124.473 -0.573 RESID 89 (E): HA 5.200 5.200 5.203 -0.003 RESID 89 (E): C 173.800 173.800 175.549 -1.749 RESID 89 (E): CA 53.970 53.970 54.533 -0.563 RESID 89 (E): CB 34.380 34.380 33.365 1.015 RESID 89 (E): H 9.320 9.320 8.942 0.378 RESID 90 (V): N 123.980 123.980 123.480 0.500 RESID 90 (V): HA 4.160 4.160 4.178 -0.018 RESID 90 (V): C 174.800 174.800 174.631 0.169 RESID 90 (V): CA 61.990 61.990 61.228 0.762 RESID 90 (V): CB 32.490 32.490 32.033 0.457 RESID 90 (V): H 8.630 8.630 8.502 0.128 RESID 91 (Y): N 124.230 124.230 127.529 -3.299 RESID 91 (Y): HA 4.660 4.660 4.388 0.272 RESID 91 (Y): C 176.800 176.800 175.554 1.246 RESID 91 (Y): CA 56.700 56.700 58.216 -1.516 RESID 91 (Y): CB 40.240 40.240 38.612 1.628 RESID 91 (Y): H 8.640 8.640 8.957 -0.317 RESID 92 (F): N 121.200 121.200 122.739 -1.539 RESID 92 (F): HA 5.660 5.660 5.267 0.393 RESID 92 (F): CA 56.510 56.510 54.953 1.557 RESID 92 (F): CB 42.700 42.700 41.798 0.902 RESID 92 (F): H 8.750 8.750 9.077 -0.327 RESID 93 (K): N 123.450 123.450 122.997 0.453 RESID 93 (K): HA 4.600 4.600 4.510 0.090 RESID 93 (K): C 174.200 174.200 174.832 -0.632 RESID 93 (K): CA 55.180 55.180 56.005 -0.826 RESID 93 (K): CB 31.680 31.680 32.103 -0.423 RESID 93 (K): H 8.560 8.560 8.929 -0.369 RESID 94 (N): N 118.800 118.800 121.217 -2.417 RESID 94 (N): HA 4.440 4.440 4.703 -0.263 RESID 94 (N): CA 51.210 51.210 52.138 -0.928 RESID 94 (N): CB 39.800 39.800 40.874 -1.074 RESID 94 (N): H 7.820 7.820 8.211 -0.391 RESID 95 (K): HA 4.330 4.330 4.484 -0.154 RESID 95 (K): C 175.800 175.800 175.564 0.236 RESID 95 (K): CA 56.210 56.210 57.089 -0.879 RESID 95 (K): CB 33.010 33.010 33.287 -0.277 RESID 96 (E): N 118.330 118.330 120.039 -1.709 RESID 96 (E): HA 4.510 4.510 4.383 0.127 RESID 96 (E): C 173.200 173.200 175.606 -2.406 RESID 96 (E): CA 54.100 54.100 54.944 -0.844 RESID 96 (E): CB 31.470 31.470 29.382 2.088 RESID 96 (E): H 7.120 7.120 7.495 -0.375 RESID 97 (E): N 115.630 115.630 119.215 -3.585 RESID 97 (E): HA 4.430 4.430 4.131 0.299 RESID 97 (E): CA 54.860 54.860 55.755 -0.895 RESID 97 (E): CB 29.270 29.270 28.816 0.454 RESID 97 (E): H 8.060 8.060 8.263 -0.203 RESID 98 (P): HA 5.000 5.000 4.223 0.777 RESID 98 (P): C 175.900 175.900 176.254 -0.354 RESID 98 (P): CA 62.160 62.160 63.980 -1.820 RESID 98 (P): CB 34.000 34.000 32.145 1.855 RESID 99 (R): N 122.800 122.800 119.389 3.411 RESID 99 (R): HA 4.630 4.630 4.368 0.262 RESID 99 (R): C 175.800 175.800 175.530 0.270 RESID 99 (R): CA 56.490 56.490 56.274 0.216 RESID 99 (R): CB 30.410 30.410 30.567 -0.157 RESID 99 (R): H 8.602 8.602 8.653 -0.051 RESID 100 (K): N 113.220 113.220 117.104 -3.884 RESID 100 (K): HA 4.940 4.940 4.367 0.573 RESID 100 (K): C 174.100 174.100 174.392 -0.292 RESID 100 (K): CA 53.910 53.910 54.278 -0.368 RESID 100 (K): CB 34.720 34.720 35.707 -0.987 RESID 100 (K): H 7.650 7.650 7.388 0.262 RESID 101 (V): N 116.230 116.230 121.499 -5.269 RESID 101 (V): HA 4.270 4.270 4.116 0.154 RESID 101 (V): C 171.600 171.600 173.752 -2.152 RESID 101 (V): CA 60.260 60.260 59.284 0.976 RESID 101 (V): CB 35.180 35.180 34.964 0.216 RESID 101 (V): H 8.120 8.120 7.677 0.443 RESID 102 (R): N 124.980 124.980 127.938 -2.958 RESID 102 (R): HA 5.160 5.160 4.813 0.347 RESID 102 (R): C 174.340 174.340 175.137 -0.797 RESID 102 (R): CA 53.750 53.750 54.536 -0.786 RESID 102 (R): CB 33.350 33.350 31.488 1.862 RESID 102 (R): H 7.930 7.930 8.265 -0.335 RESID 103 (F): N 124.590 124.590 126.637 -2.047 RESID 103 (F): HA 4.792 4.792 4.687 0.105 RESID 103 (F): C 174.280 174.280 174.914 -0.634 RESID 103 (F): CA 55.980 55.980 54.936 1.044 RESID 103 (F): CB 42.250 42.250 39.998 2.252 RESID 103 (F): H 9.390 9.390 9.086 0.304 RESID 104 (D): N 124.700 124.700 126.761 -2.061 RESID 104 (D): HA 4.799 4.799 4.768 0.031 RESID 104 (D): C 174.500 174.500 175.286 -0.786 RESID 104 (D): CA 54.390 54.390 54.136 0.254 RESID 104 (D): CB 40.230 40.230 39.632 0.598 RESID 104 (D): H 9.010 9.010 9.021 -0.011 RESID 105 (Y): N 129.840 129.840 123.953 5.887 RESID 105 (Y): HA 4.100 4.100 4.477 -0.377 RESID 105 (Y): C 173.100 173.100 173.538 -0.438 RESID 105 (Y): CA 58.680 58.680 57.842 0.838 RESID 105 (Y): CB 41.850 41.850 41.045 0.805 RESID 105 (Y): H 8.140 8.140 8.181 -0.041 RESID 106 (D): N 126.800 126.800 127.066 -0.266 RESID 106 (D): HA 4.220 4.220 4.384 -0.164 RESID 106 (D): C 172.900 172.900 174.543 -1.643 RESID 106 (D): CA 53.510 53.510 53.402 0.108 RESID 106 (D): CB 39.500 39.500 41.193 -1.692 RESID 106 (D): H 7.730 7.730 8.071 -0.341 RESID 107 (L): N 132.150 132.150 128.772 3.378 RESID 107 (L): HA 2.840 2.840 3.590 -0.750 RESID 107 (L): C 172.100 172.100 174.844 -2.744 RESID 107 (L): CA 53.700 53.700 53.785 -0.085 RESID 107 (L): CB 39.240 39.240 41.427 -2.187 RESID 107 (L): H 7.770 7.770 7.686 0.084 RESID 108 (F): N 118.960 118.960 121.846 -2.886 RESID 108 (F): HA 4.690 4.690 4.877 -0.187 RESID 108 (F): C 174.300 174.300 173.499 0.801 RESID 108 (F): CA 54.690 54.690 55.245 -0.555 RESID 108 (F): CB 40.290 40.290 41.050 -0.760 RESID 108 (F): H 6.060 6.060 7.203 -1.143 RESID 109 (L): N 118.900 118.900 122.694 -3.794 RESID 109 (L): HA 4.400 4.400 4.649 -0.249 RESID 109 (L): CA 52.160 52.160 53.228 -1.068 RESID 109 (L): CB 43.080 43.080 44.836 -1.756 RESID 109 (L): H 8.388 8.388 8.329 0.059 RESID 111 (L): HA 4.440 4.440 4.496 -0.056 RESID 111 (L): C 177.300 177.300 177.155 0.145 RESID 111 (L): CA 54.220 54.220 54.905 -0.685 RESID 111 (L): CB 43.870 43.870 42.893 0.977 RESID 112 (E): N 120.660 120.660 123.091 -2.431 RESID 112 (E): HA 4.170 4.170 4.113 0.057 RESID 112 (E): CA 58.460 58.460 58.525 -0.065 RESID 112 (E): CB 29.690 29.690 29.991 -0.301 RESID 112 (E): H 8.780 8.780 8.822 -0.042 RESID 113 (G): C 173.900 173.900 173.469 0.431 RESID 113 (G): CA 44.950 44.950 45.063 -0.113 RESID 114 (H): N 120.890 120.890 121.379 -0.489 RESID 114 (H): HA 4.906 4.906 5.094 -0.188 RESID 114 (H): CA 54.770 54.770 54.114 0.656 RESID 114 (H): CB 30.590 30.590 31.412 -0.822 RESID 114 (H): H 7.934 7.934 7.784 0.150 RESID 115 (P): HA 4.800 4.800 5.000 -0.200 RESID 115 (P): CA 62.090 62.090 61.016 1.074 RESID 115 (P): CB 30.680 30.680 32.056 -1.375 RESID 116 (P): C 176.600 176.600 175.632 0.968 RESID 116 (P): CB 32.300 32.300 32.303 -0.004 RESID 117 (V): N 127.480 127.480 127.314 0.166 RESID 117 (V): HA 3.790 3.790 4.312 -0.522 RESID 117 (V): CA 62.700 62.700 62.005 0.695 RESID 117 (V): CB 33.200 33.200 33.556 -0.356 RESID 117 (V): H 8.890 8.890 7.937 0.953 RESID 118 (N): HA 4.990 4.990 4.869 0.121 RESID 118 (N): C 172.700 172.700 173.608 -0.908 RESID 118 (N): CA 53.360 53.360 53.392 -0.032 RESID 118 (N): CB 39.200 39.200 39.974 -0.774 RESID 119 (H): N 124.930 124.930 125.971 -1.041 RESID 119 (H): HA 4.820 4.820 5.061 -0.241 RESID 119 (H): C 173.500 173.500 172.790 0.710 RESID 119 (H): CA 56.970 56.970 55.105 1.865 RESID 119 (H): CB 34.670 34.670 34.012 0.658 RESID 119 (H): H 8.790 8.790 8.916 -0.126 RESID 120 (L): N 128.280 128.280 123.950 4.330 RESID 120 (L): HA 4.950 4.950 5.084 -0.134 RESID 120 (L): C 174.030 174.030 174.663 -0.633 RESID 120 (L): CA 54.440 54.440 53.617 0.823 RESID 120 (L): CB 46.600 46.600 46.375 0.225 RESID 120 (L): H 7.460 7.460 8.128 -0.668 RESID 121 (R): N 128.060 128.060 121.832 6.228 RESID 121 (R): HA 4.640 4.640 4.541 0.099 RESID 121 (R): C 173.400 173.400 173.194 0.206 RESID 121 (R): CA 54.360 54.360 54.187 0.173 RESID 121 (R): CB 34.260 34.260 33.910 0.349 RESID 121 (R): H 9.860 9.860 9.095 0.765 RESID 122 (C): N 125.290 125.290 122.541 2.749 RESID 122 (C): HA 5.020 5.020 5.377 -0.357 RESID 122 (C): C 174.600 174.600 175.432 -0.832 RESID 122 (C): CA 58.290 58.290 56.318 1.972 RESID 122 (C): CB 28.030 28.030 28.387 -0.357 RESID 122 (C): H 8.835 8.835 8.573 0.262 RESID 123 (E): N 125.920 125.920 124.490 1.430 RESID 123 (E): HA 4.680 4.680 4.489 0.191 RESID 123 (E): C 174.500 174.500 174.760 -0.260 RESID 123 (E): CA 54.420 54.420 54.975 -0.555 RESID 123 (E): CB 32.583 32.583 30.998 1.585 RESID 123 (E): H 8.970 8.970 8.772 0.198 RESID 124 (K): N 121.837 121.837 121.351 0.486 RESID 124 (K): HA 4.960 4.960 4.905 0.055 RESID 124 (K): C 175.700 175.700 175.573 0.127 RESID 124 (K): CA 55.357 55.357 55.073 0.284 RESID 124 (K): CB 34.189 34.189 34.725 -0.536 RESID 124 (K): H 8.652 8.652 8.259 0.393 RESID 125 (L): N 127.000 127.000 129.070 -2.070 RESID 125 (L): HA 4.650 4.650 4.634 0.016 RESID 125 (L): C 175.110 175.110 175.424 -0.314 RESID 125 (L): CA 53.854 53.854 53.926 -0.072 RESID 125 (L): CB 44.267 44.267 43.898 0.369 RESID 125 (L): H 9.175 9.175 9.118 0.057 RESID 126 (T): N 117.779 117.779 119.687 -1.908 RESID 126 (T): HA 4.650 4.650 4.610 0.040 RESID 126 (T): C 173.200 173.200 173.498 -0.298 RESID 126 (T): CA 62.036 62.036 61.428 0.608 RESID 126 (T): CB 70.284 70.284 69.303 0.981 RESID 126 (T): H 8.331 8.331 8.417 -0.086 RESID 127 (F): N 126.576 126.576 127.135 -0.559 RESID 127 (F): HA 4.590 4.590 4.696 -0.106 RESID 127 (F): C 174.860 174.860 174.638 0.222 RESID 127 (F): CA 56.864 56.864 56.777 0.087 RESID 127 (F): CB 39.000 39.000 39.773 -0.773 RESID 127 (F): H 9.051 9.051 8.683 0.368 RESID 128 (N): N 123.040 123.040 124.197 -1.157 RESID 128 (N): HA 4.620 4.620 4.752 -0.132 RESID 128 (N): CA 54.480 54.480 53.956 0.524 RESID 128 (N): CB 39.460 39.460 38.827 0.633 RESID 128 (N): H 8.880 8.880 8.797 0.083 RESID 129 (N): HA 4.760 4.760 4.540 0.220 RESID 129 (N): CA 52.900 52.900 53.614 -0.714 RESID 129 (N): CB 38.730 38.730 36.910 1.820 RESID 130 (P): HA 4.790 4.790 4.754 0.036 RESID 130 (P): C 177.470 177.470 175.310 2.160 RESID 130 (P): CA 62.574 62.574 62.330 0.244 RESID 130 (P): CB 32.310 32.310 33.919 -1.609 RESID 131 (T): N 113.400 113.400 114.130 -0.730 RESID 131 (T): HA 4.300 4.300 4.290 0.010 RESID 131 (T): C 175.200 175.200 176.287 -1.087 RESID 131 (T): CA 62.200 62.200 61.758 0.442 RESID 131 (T): CB 70.600 70.600 71.209 -0.609 RESID 131 (T): H 8.950 8.950 9.213 -0.263 RESID 132 (E): N 122.199 122.199 125.973 -3.774 RESID 132 (E): HA 4.010 4.010 4.033 -0.023 RESID 132 (E): C 178.700 178.700 178.302 0.398 RESID 132 (E): CA 60.294 60.294 60.324 -0.030 RESID 132 (E): CB 29.161 29.161 29.664 -0.503 RESID 132 (E): H 8.932 8.932 9.048 -0.116 RESID 133 (D): N 116.324 116.324 119.791 -3.467 RESID 133 (D): HA 4.330 4.330 4.360 -0.030 RESID 133 (D): C 177.800 177.800 178.890 -1.090 RESID 133 (D): CA 57.546 57.546 57.764 -0.217 RESID 133 (D): CB 41.823 41.823 40.616 1.207 RESID 133 (D): H 8.490 8.490 8.092 0.398 RESID 134 (F): N 119.914 119.914 121.142 -1.228 RESID 134 (F): HA 4.610 4.610 4.287 0.323 RESID 134 (F): C 177.300 177.300 177.001 0.299 RESID 134 (F): CA 59.538 59.538 59.620 -0.082 RESID 134 (F): CB 39.200 39.200 39.027 0.173 RESID 134 (F): H 7.787 7.787 7.453 0.334 RESID 135 (R): N 119.794 119.794 120.746 -0.952 RESID 135 (R): HA 3.350 3.350 3.497 -0.147 RESID 135 (R): C 177.370 177.370 178.285 -0.915 RESID 135 (R): CA 60.376 60.376 60.102 0.274 RESID 135 (R): CB 30.396 30.396 29.974 0.421 RESID 135 (R): H 9.087 9.087 8.435 0.652 RESID 136 (R): N 114.554 114.554 118.411 -3.857 RESID 136 (R): HA 3.820 3.820 3.957 -0.137 RESID 136 (R): C 178.950 178.950 178.568 0.382 RESID 136 (R): CA 59.800 59.800 59.765 0.035 RESID 136 (R): CB 30.217 30.217 30.009 0.208 RESID 136 (R): H 7.747 7.747 8.752 -1.005 RESID 137 (K): N 118.298 118.298 118.984 -0.686 RESID 137 (K): HA 3.900 3.900 4.017 -0.117 RESID 137 (K): C 177.980 177.980 179.020 -1.040 RESID 137 (K): CA 60.395 60.395 59.395 1.000 RESID 137 (K): CB 32.447 32.447 32.302 0.145 RESID 137 (K): H 7.154 7.154 7.471 -0.317 RESID 138 (L): N 117.159 117.159 118.970 -1.811 RESID 138 (L): HA 3.420 3.420 3.747 -0.327 RESID 138 (L): C 179.100 179.100 178.477 0.623 RESID 138 (L): CA 57.231 57.231 57.246 -0.015 RESID 138 (L): CB 42.328 42.328 41.461 0.867 RESID 138 (L): H 7.709 7.709 7.912 -0.203 RESID 139 (L): N 115.158 115.158 116.246 -1.088 RESID 139 (L): HA 4.150 4.150 4.152 -0.002 RESID 139 (L): C 177.600 177.600 178.551 -0.951 RESID 139 (L): CA 55.529 55.529 56.293 -0.764 RESID 139 (L): CB 41.744 41.744 41.930 -0.186 RESID 139 (L): H 7.507 7.507 7.957 -0.450 RESID 140 (K): N 120.256 120.256 118.690 1.566 RESID 140 (K): HA 4.110 4.110 4.073 0.037 RESID 140 (K): C 175.800 175.800 177.184 -1.384 RESID 140 (K): CA 57.052 57.052 57.322 -0.270 RESID 140 (K): CB 32.646 32.646 32.564 0.082 RESID 140 (K): H 7.304 7.304 7.538 -0.234 N HA C CA CB H RESID 5 (A): 4.619 0.426 ----- -1.184 1.577 -0.148 RESID 6 (S): ----- -0.133 ----- 1.216 -0.446 ----- RESID 7 (S): ----- -0.120 ----- -0.767 0.859 ----- RESID 8 (C): ----- 0.165 -0.168 -0.583 1.543 ----- RESID 9 (A): -4.967 -0.403 0.711 1.589 0.146 -0.556 RESID 10 (V): -4.252 0.173 -1.217 -0.040 2.455 -0.061 RESID 11 (Q): -1.032 0.164 0.135 -0.512 1.720 0.027 RESID 12 (V): -0.577 0.248 -0.902 0.412 2.461 -0.148 RESID 13 (K): -4.763 -0.015 -1.093 0.268 1.849 -0.327 RESID 14 (L): -4.902 -0.231 -0.797 -0.016 1.165 0.551 RESID 15 (E): 1.042 -0.146 -1.068 0.380 -1.585 0.153 RESID 16 (L): -2.042 -0.270 -1.478 0.467 1.793 0.017 RESID 17 (G): -0.111 ----- -2.009 1.637 ----- -1.131 RESID 18 (H): -7.559 -0.165 -0.280 -0.937 1.542 -0.977 RESID 19 (R): -4.504 0.310 1.742 -0.569 -0.515 0.116 RESID 20 (A): -1.807 -0.029 0.728 1.374 0.717 -0.332 RESID 21 (Q): 0.487 0.392 ----- -0.177 -0.011 0.123 RESID 22 (V): ----- -0.699 0.737 2.499 -1.846 ----- RESID 23 (R): 0.014 -0.311 ----- 0.870 1.460 0.587 RESID 24 (K): ----- -0.238 0.344 1.655 -0.225 ----- RESID 25 (K): -3.883 0.177 ----- -1.113 0.896 0.230 RESID 26 (P): ----- 0.093 0.679 -0.042 0.074 ----- RESID 27 (T): -3.232 0.228 0.483 0.809 1.284 0.319 RESID 28 (V): -1.932 0.072 1.046 0.129 -0.271 0.364 RESID 29 (E): 0.030 -0.260 0.277 1.885 -1.283 0.146 RESID 30 (G): -2.899 ----- 0.833 -0.762 ----- 0.075 RESID 31 (F): 0.453 -0.289 0.528 1.558 -3.402 0.275 RESID 32 (T): -5.037 -0.171 0.872 -0.263 0.274 -1.386 RESID 33 (H): 0.311 0.528 0.249 -0.038 3.709 0.293 RESID 34 (D): -3.549 -0.067 -0.220 -0.552 -0.461 -0.137 RESID 35 (W): 0.463 0.233 1.633 -0.298 1.958 0.420 RESID 36 (M): -0.576 -0.149 -0.538 0.623 -1.614 0.125 RESID 37 (V): 5.355 0.204 -1.965 -1.224 1.359 0.265 RESID 38 (F): -2.041 0.671 -2.269 -0.664 -0.311 -0.731 RESID 39 (V): -4.593 -0.548 0.375 1.544 1.743 -0.776 RESID 40 (R): 0.006 0.099 -0.372 -0.835 0.897 1.145 RESID 41 (G): 1.298 ----- ----- 1.324 ----- 0.320 RESID 42 (P): ----- 0.125 0.601 -0.314 -0.439 ----- RESID 43 (E): -0.358 -0.128 0.106 -0.545 -0.454 0.368 RESID 44 (H): -1.237 0.058 0.312 0.657 -0.237 -0.224 RESID 45 (S): -2.045 -0.126 -0.058 1.371 1.454 -0.107 RESID 46 (N): -0.830 0.210 0.646 -0.282 -1.588 0.778 RESID 47 (I): -6.470 0.629 -0.855 0.079 -1.429 -0.438 RESID 48 (Q): 3.184 0.141 -0.716 -0.250 -0.494 0.300 RESID 49 (H): 0.114 0.151 -0.647 0.364 0.885 -0.250 RESID 50 (F): -3.824 0.314 -0.494 -0.136 1.367 -0.050 RESID 51 (V): 7.317 -0.541 0.044 1.720 -1.677 -0.244 RESID 52 (E): 3.273 -0.479 -0.433 0.715 -0.458 0.560 RESID 53 (K): -5.413 -0.135 -2.027 0.070 -1.669 -0.196 RESID 54 (V): 2.743 0.142 -0.250 -0.391 -1.946 0.166 RESID 55 (V): 4.272 -0.215 0.012 0.058 -2.883 0.368 RESID 56 (F): 2.326 -0.277 -0.167 -0.266 -1.270 0.463 RESID 57 (H): -0.590 -0.107 -0.365 0.128 1.669 0.146 RESID 58 (L): -0.480 -0.154 -2.534 0.652 -1.303 1.219 RESID 59 (H): -0.081 ----- -1.405 3.040 0.496 -2.511 RESID 60 (E): -3.431 -0.018 -1.733 0.046 -0.137 -0.566 RESID 61 (S): 3.001 -0.115 ----- -0.076 -0.387 1.055 RESID 62 (F): 0.770 -0.102 ----- 2.155 -0.624 0.480 RESID 63 (P): ----- -0.056 -0.148 -0.627 -0.036 ----- RESID 64 (R): -4.822 0.028 ----- -0.502 0.089 0.146 RESID 65 (P): ----- -0.381 -1.393 1.859 -0.038 ----- RESID 66 (K): -1.346 -0.261 -0.430 -0.212 -0.136 -0.233 RESID 67 (R): -0.458 0.127 -0.425 0.324 -0.838 0.086 RESID 68 (V): 4.450 -0.307 1.436 1.932 0.213 0.238 RESID 69 (C): 0.303 0.351 ----- -0.251 0.551 0.443 RESID 70 (K): 2.063 -0.058 -1.163 1.381 -0.300 0.304 RESID 71 (D): -3.349 0.213 ----- -0.782 2.150 0.083 RESID 72 (P): ----- -0.877 ----- -2.224 -1.130 ----- RESID 73 (P): ----- -0.084 -1.711 -2.632 2.837 ----- RESID 74 (Y): 0.010 0.320 -2.335 -2.406 -3.283 0.605 RESID 75 (K): 1.891 0.551 -0.361 -0.055 -0.527 -0.399 RESID 76 (V): -1.511 -0.238 -0.684 1.637 0.917 0.502 RESID 77 (E): -1.655 0.008 -0.436 -0.302 0.017 -0.359 RESID 78 (E): 2.959 -0.125 1.308 0.166 3.345 -0.587 RESID 79 (S): -1.310 0.233 -0.637 1.021 0.682 -0.551 RESID 80 (G): -4.902 ----- 0.528 1.429 ----- -0.054 RESID 81 (Y): -1.870 0.353 0.158 -0.829 2.655 0.569 RESID 82 (A): -0.346 -0.149 ----- 0.190 1.427 -0.270 RESID 83 (G): 0.428 ----- -1.077 0.570 ----- -0.006 RESID 84 (F): -3.309 0.145 -0.618 0.080 -0.934 -0.289 RESID 85 (I): -3.396 0.183 ----- -1.683 -1.870 0.020 RESID 86 (L): -20.794 -0.107 ----- 2.102 -0.152 1.092 RESID 87 (P): ----- 0.523 -0.833 0.371 1.118 ----- RESID 88 (I): -0.158 0.452 0.927 0.023 1.881 0.452 RESID 89 (E): -0.573 -0.003 -1.749 -0.563 1.015 0.378 RESID 90 (V): 0.500 -0.018 0.169 0.762 0.457 0.128 RESID 91 (Y): -3.299 0.272 1.246 -1.516 1.628 -0.317 RESID 92 (F): -1.539 0.393 ----- 1.557 0.902 -0.327 RESID 93 (K): 0.453 0.090 -0.632 -0.826 -0.423 -0.369 RESID 94 (N): -2.417 -0.263 ----- -0.928 -1.074 -0.391 RESID 95 (K): ----- -0.154 0.236 -0.879 -0.277 ----- RESID 96 (E): -1.709 0.127 -2.406 -0.844 2.088 -0.375 RESID 97 (E): -3.585 0.299 ----- -0.895 0.454 -0.203 RESID 98 (P): ----- 0.777 -0.354 -1.820 1.855 ----- RESID 99 (R): 3.411 0.262 0.270 0.216 -0.157 -0.051 RESID 100 (K): -3.884 0.573 -0.292 -0.368 -0.987 0.262 RESID 101 (V): -5.269 0.154 -2.152 0.976 0.216 0.443 RESID 102 (R): -2.958 0.347 -0.797 -0.786 1.862 -0.335 RESID 103 (F): -2.047 0.105 -0.634 1.044 2.252 0.304 RESID 104 (D): -2.061 0.031 -0.786 0.254 0.598 -0.011 RESID 105 (Y): 5.887 -0.377 -0.438 0.838 0.805 -0.041 RESID 106 (D): -0.266 -0.164 -1.643 0.108 -1.692 -0.341 RESID 107 (L): 3.378 -0.750 -2.744 -0.085 -2.187 0.084 RESID 108 (F): -2.886 -0.187 0.801 -0.555 -0.760 -1.143 RESID 109 (L): -3.794 -0.249 ----- -1.068 -1.756 0.059 RESID 111 (L): ----- -0.056 0.145 -0.685 0.977 ----- RESID 112 (E): -2.431 0.057 ----- -0.065 -0.301 -0.042 RESID 113 (G): ----- ----- 0.431 -0.113 ----- ----- RESID 114 (H): -0.489 -0.188 ----- 0.656 -0.822 0.150 RESID 115 (P): ----- -0.200 ----- 1.074 -1.375 ----- RESID 116 (P): ----- ----- 0.968 ----- -0.004 ----- RESID 117 (V): 0.166 -0.522 ----- 0.695 -0.356 0.953 RESID 118 (N): ----- 0.121 -0.908 -0.032 -0.774 ----- RESID 119 (H): -1.041 -0.241 0.710 1.865 0.658 -0.126 RESID 120 (L): 4.330 -0.134 -0.633 0.823 0.225 -0.668 RESID 121 (R): 6.228 0.099 0.206 0.173 0.349 0.765 RESID 122 (C): 2.749 -0.357 -0.832 1.972 -0.357 0.262 RESID 123 (E): 1.430 0.191 -0.260 -0.555 1.585 0.198 RESID 124 (K): 0.486 0.055 0.127 0.284 -0.536 0.393 RESID 125 (L): -2.070 0.016 -0.314 -0.072 0.369 0.057 RESID 126 (T): -1.908 0.040 -0.298 0.608 0.981 -0.086 RESID 127 (F): -0.559 -0.106 0.222 0.087 -0.773 0.368 RESID 128 (N): -1.157 -0.132 ----- 0.524 0.633 0.083 RESID 129 (N): ----- 0.220 ----- -0.714 1.820 ----- RESID 130 (P): ----- 0.036 2.160 0.244 -1.609 ----- RESID 131 (T): -0.730 0.010 -1.087 0.442 -0.609 -0.263 RESID 132 (E): -3.774 -0.023 0.398 -0.030 -0.503 -0.116 RESID 133 (D): -3.467 -0.030 -1.090 -0.217 1.207 0.398 RESID 134 (F): -1.228 0.323 0.299 -0.082 0.173 0.334 RESID 135 (R): -0.952 -0.147 -0.915 0.274 0.421 0.652 RESID 136 (R): -3.857 -0.137 0.382 0.035 0.208 -1.005 RESID 137 (K): -0.686 -0.117 -1.040 1.000 0.145 -0.317 RESID 138 (L): -1.811 -0.327 0.623 -0.015 0.867 -0.203 RESID 139 (L): -1.088 -0.002 -0.951 -0.764 -0.186 -0.450 RESID 140 (K): 1.566 0.037 -1.384 -0.270 0.082 -0.234 DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 114 Average Difference: 1.035 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 139 Average Difference: 0.014 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 110 Average Difference: 0.337 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 135 Average Difference: -0.150 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 130 Average Difference: -0.214 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 114 Average Difference: -0.007 +/- 0.527 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.564 0.236 RESID 4 (M): CA 55.350 55.350 57.059 -1.708 RESID 4 (M): CB 32.880 32.880 33.278 -0.398 RESID 5 (A): N 125.230 125.230 121.670 3.560 RESID 5 (A): HA 4.350 4.350 4.493 -0.143 RESID 5 (A): CA 52.430 52.430 51.313 1.117 RESID 5 (A): CB 19.370 19.370 20.422 -1.052 RESID 5 (A): H 8.320 8.320 7.823 0.497 RESID 6 (S): HA 4.490 4.490 4.624 -0.134 RESID 6 (S): CA 58.200 58.200 57.788 0.412 RESID 6 (S): CB 63.700 63.700 64.654 -0.954 RESID 7 (S): HA 4.530 4.530 4.635 -0.105 RESID 7 (S): CA 58.200 58.200 58.369 -0.169 RESID 7 (S): CB 63.700 63.700 64.003 -0.303 RESID 8 (C): HA 4.610 4.610 4.823 -0.213 RESID 8 (C): C 173.500 173.500 173.303 0.197 RESID 8 (C): CA 58.340 58.340 56.458 1.882 RESID 8 (C): CB 28.490 28.490 30.281 -1.791 RESID 9 (A): N 124.700 124.700 123.813 0.887 RESID 9 (A): HA 4.790 4.790 4.721 0.069 RESID 9 (A): C 177.400 177.400 177.208 0.192 RESID 9 (A): CA 52.070 52.070 51.874 0.196 RESID 9 (A): CB 20.629 20.629 18.964 1.665 RESID 9 (A): H 7.960 7.960 8.261 -0.301 RESID 10 (V): N 120.124 120.124 125.378 -5.254 RESID 10 (V): HA 4.290 4.290 4.208 0.082 RESID 10 (V): C 173.900 173.900 175.045 -1.145 RESID 10 (V): CA 61.550 61.550 61.761 -0.211 RESID 10 (V): CB 34.900 34.900 32.828 2.072 RESID 10 (V): H 8.424 8.424 8.599 -0.175 RESID 11 (Q): N 125.818 125.818 126.481 -0.663 RESID 11 (Q): HA 5.560 5.560 5.397 0.163 RESID 11 (Q): C 175.400 175.400 175.160 0.240 RESID 11 (Q): CA 54.123 54.123 54.568 -0.445 RESID 11 (Q): CB 32.029 32.029 30.292 1.737 RESID 11 (Q): H 8.636 8.636 8.567 0.069 RESID 12 (V): N 119.106 119.106 120.550 -1.444 RESID 12 (V): HA 4.630 4.630 4.370 0.260 RESID 12 (V): C 173.800 173.800 175.055 -1.255 RESID 12 (V): CA 59.800 59.800 59.846 -0.046 RESID 12 (V): CB 35.711 35.711 33.319 2.393 RESID 12 (V): H 8.827 8.827 8.774 0.053 RESID 13 (K): N 121.700 121.700 125.305 -3.605 RESID 13 (K): HA 5.200 5.200 5.241 -0.041 RESID 13 (K): C 175.030 175.030 175.898 -0.868 RESID 13 (K): CA 55.430 55.430 55.096 0.334 RESID 13 (K): CB 35.920 35.920 34.346 1.574 RESID 13 (K): H 8.234 8.234 8.527 -0.293 RESID 14 (L): N 119.100 119.100 124.746 -5.646 RESID 14 (L): HA 4.950 4.950 5.193 -0.243 RESID 14 (L): C 175.110 175.110 175.349 -0.239 RESID 14 (L): CA 53.357 53.357 53.491 -0.134 RESID 14 (L): CB 46.921 46.921 45.644 1.277 RESID 14 (L): H 8.840 8.840 8.377 0.463 RESID 15 (E): N 120.978 120.978 122.858 -1.880 RESID 15 (E): HA 4.990 4.990 5.005 -0.015 RESID 15 (E): C 173.800 173.800 174.978 -1.178 RESID 15 (E): CA 55.428 55.428 54.751 0.677 RESID 15 (E): CB 31.826 31.826 32.618 -0.792 RESID 15 (E): H 9.181 9.181 9.325 -0.144 RESID 16 (L): N 124.438 124.438 126.768 -2.330 RESID 16 (L): HA 5.110 5.110 5.317 -0.207 RESID 16 (L): C 174.700 174.700 176.285 -1.585 RESID 16 (L): CA 53.076 53.076 52.734 0.342 RESID 16 (L): CB 44.892 44.892 42.857 2.035 RESID 16 (L): H 8.891 8.891 8.967 -0.076 RESID 17 (G): N 108.067 108.067 108.366 -0.299 RESID 17 (G): C 170.350 170.350 172.277 -1.927 RESID 17 (G): CA 46.984 46.984 45.365 1.619 RESID 17 (G): H 7.227 7.227 8.271 -1.044 RESID 18 (H): N 111.200 111.200 118.847 -7.647 RESID 18 (H): HA 5.620 5.620 5.995 -0.375 RESID 18 (H): C 172.400 172.400 172.799 -0.399 RESID 18 (H): CA 54.940 54.940 55.440 -0.500 RESID 18 (H): CB 34.160 34.160 32.604 1.556 RESID 18 (H): H 8.150 8.150 9.247 -1.097 RESID 19 (R): N 117.800 117.800 121.664 -3.864 RESID 19 (R): HA 5.100 5.100 4.820 0.280 RESID 19 (R): C 175.800 175.800 174.083 1.717 RESID 19 (R): CA 53.500 53.500 54.235 -0.735 RESID 19 (R): CB 34.650 34.650 35.325 -0.675 RESID 19 (R): H 9.010 9.010 8.825 0.185 RESID 20 (A): N 120.390 120.390 122.446 -2.056 RESID 20 (A): HA 5.530 5.530 5.603 -0.073 RESID 20 (A): C 175.800 175.800 175.114 0.686 RESID 20 (A): CA 52.190 52.190 50.873 1.317 RESID 20 (A): CB 23.750 23.750 23.088 0.662 RESID 20 (A): H 8.070 8.070 8.547 -0.477 RESID 21 (Q): N 121.790 121.790 122.322 -0.532 RESID 21 (Q): HA 5.230 5.230 4.906 0.324 RESID 21 (Q): CA 54.330 54.330 53.717 0.613 RESID 21 (Q): CB 32.900 32.900 33.278 -0.377 RESID 21 (Q): H 9.240 9.240 8.796 0.444 RESID 22 (V): HA 3.630 3.630 4.489 -0.859 RESID 22 (V): C 176.500 176.500 174.760 1.740 RESID 22 (V): CA 63.030 63.030 59.884 3.146 RESID 22 (V): CB 31.600 31.600 33.841 -2.241 RESID 23 (R): N 127.840 127.840 127.161 0.679 RESID 23 (R): HA 4.130 4.130 4.648 -0.518 RESID 23 (R): CA 56.600 56.600 55.006 1.594 RESID 23 (R): CB 32.150 32.150 30.956 1.194 RESID 23 (R): H 8.720 8.720 8.537 0.183 RESID 24 (K): HA 4.040 4.040 4.181 -0.141 RESID 24 (K): C 176.960 176.960 176.593 0.367 RESID 24 (K): CA 58.800 58.800 57.606 1.194 RESID 24 (K): CB 32.060 32.060 32.306 -0.246 RESID 25 (K): N 115.870 115.870 120.455 -4.585 RESID 25 (K): HA 4.830 4.830 4.720 0.110 RESID 25 (K): CA 52.960 52.960 53.574 -0.614 RESID 25 (K): CB 35.080 35.080 33.630 1.450 RESID 25 (K): H 7.720 7.720 7.604 0.116 RESID 26 (P): HA 4.830 4.830 4.901 -0.071 RESID 26 (P): C 177.400 177.400 177.095 0.305 RESID 26 (P): CA 62.650 62.650 62.679 -0.029 RESID 26 (P): CB 32.390 32.390 32.450 -0.060 RESID 27 (T): N 111.270 111.270 114.287 -3.017 RESID 27 (T): HA 4.530 4.530 4.235 0.295 RESID 27 (T): C 177.300 177.300 176.858 0.442 RESID 27 (T): CA 61.300 61.300 60.907 0.393 RESID 27 (T): CB 71.460 71.460 69.913 1.547 RESID 27 (T): H 8.380 8.380 8.009 0.371 RESID 28 (V): N 121.170 121.170 122.592 -1.422 RESID 28 (V): HA 3.883 3.883 3.823 0.060 RESID 28 (V): C 177.030 177.030 176.090 0.940 RESID 28 (V): CA 65.200 65.200 65.072 0.128 RESID 28 (V): CB 31.400 31.400 31.648 -0.248 RESID 28 (V): H 8.910 8.910 8.519 0.391 RESID 29 (E): N 116.800 116.800 116.831 -0.031 RESID 29 (E): HA 3.920 3.920 4.200 -0.280 RESID 29 (E): C 176.200 176.200 176.065 0.135 RESID 29 (E): CA 57.250 57.250 55.500 1.750 RESID 29 (E): CB 28.170 28.170 29.487 -1.317 RESID 29 (E): H 7.990 7.990 7.893 0.097 RESID 30 (G): N 105.500 105.500 107.818 -2.318 RESID 30 (G): C 174.900 174.900 174.072 0.828 RESID 30 (G): CA 44.460 44.460 45.212 -0.752 RESID 30 (G): H 7.950 7.950 7.789 0.161 RESID 31 (F): N 119.300 119.300 119.187 0.113 RESID 31 (F): HA 4.760 4.760 4.985 -0.225 RESID 31 (F): C 176.400 176.400 175.880 0.520 RESID 31 (F): CA 55.900 55.900 54.625 1.275 RESID 31 (F): CB 35.500 35.500 38.851 -3.351 RESID 31 (F): H 7.520 7.520 7.450 0.070 RESID 32 (T): N 112.300 112.300 115.961 -3.661 RESID 32 (T): HA 4.330 4.330 4.452 -0.121 RESID 32 (T): C 175.200 175.200 174.352 0.848 RESID 32 (T): CA 62.780 62.780 62.734 0.046 RESID 32 (T): CB 70.350 70.350 70.116 0.234 RESID 32 (T): H 7.770 7.770 9.158 -1.388 RESID 33 (H): N 121.900 121.900 122.052 -0.152 RESID 33 (H): HA 5.500 5.500 5.340 0.160 RESID 33 (H): C 173.880 173.880 173.701 0.179 RESID 33 (H): CA 56.780 56.780 56.495 0.285 RESID 33 (H): CB 35.640 35.640 32.272 3.368 RESID 33 (H): H 9.110 9.110 8.776 0.334 RESID 34 (D): N 120.300 120.300 124.613 -4.313 RESID 34 (D): HA 5.400 5.400 5.359 0.041 RESID 34 (D): C 175.100 175.100 175.037 0.063 RESID 34 (D): CA 53.310 53.310 53.974 -0.664 RESID 34 (D): CB 43.100 43.100 43.431 -0.331 RESID 34 (D): H 8.810 8.810 8.700 0.110 RESID 35 (W): N 119.800 119.800 120.422 -0.622 RESID 35 (W): HA 5.730 5.730 5.646 0.084 RESID 35 (W): C 174.900 174.900 173.415 1.485 RESID 35 (W): CA 54.900 54.900 54.745 0.155 RESID 35 (W): CB 35.070 35.070 33.072 1.998 RESID 35 (W): H 9.250 9.250 8.743 0.507 RESID 36 (M): N 120.980 120.980 122.226 -1.246 RESID 36 (M): HA 5.750 5.750 5.872 -0.122 RESID 36 (M): C 173.700 173.700 174.251 -0.551 RESID 36 (M): CA 54.830 54.830 54.090 0.740 RESID 36 (M): CB 35.220 35.220 36.626 -1.405 RESID 36 (M): H 9.080 9.080 8.772 0.308 RESID 37 (V): N 126.220 126.220 121.547 4.673 RESID 37 (V): HA 5.310 5.310 5.175 0.135 RESID 37 (V): C 172.300 172.300 174.474 -2.174 RESID 37 (V): CA 58.540 58.540 59.934 -1.394 RESID 37 (V): CB 35.070 35.070 33.444 1.627 RESID 37 (V): H 9.080 9.080 8.834 0.246 RESID 38 (F): N 120.640 120.640 122.474 -1.834 RESID 38 (F): HA 5.970 5.970 5.326 0.644 RESID 38 (F): C 172.960 172.960 175.289 -2.329 RESID 38 (F): CA 56.130 56.130 56.825 -0.695 RESID 38 (F): CB 43.000 43.000 43.216 -0.216 RESID 38 (F): H 8.320 8.320 8.994 -0.674 RESID 39 (V): N 116.500 116.500 120.653 -4.153 RESID 39 (V): HA 5.010 5.010 5.582 -0.572 RESID 39 (V): C 174.700 174.700 174.515 0.185 RESID 39 (V): CA 61.640 61.640 60.443 1.197 RESID 39 (V): CB 35.400 35.400 33.884 1.516 RESID 39 (V): H 8.580 8.580 9.390 -0.810 RESID 40 (R): N 124.100 124.100 125.045 -0.945 RESID 40 (R): HA 5.080 5.080 5.034 0.046 RESID 40 (R): C 173.800 173.800 174.415 -0.615 RESID 40 (R): CA 54.930 54.930 55.598 -0.668 RESID 40 (R): CB 33.580 33.580 33.056 0.524 RESID 40 (R): H 9.880 9.880 8.663 1.217 RESID 41 (G): N 107.640 107.640 106.664 0.976 RESID 41 (G): CA 43.970 43.970 42.601 1.369 RESID 41 (G): H 8.910 8.910 8.644 0.266 RESID 42 (P): HA 4.490 4.490 4.404 0.086 RESID 42 (P): C 177.300 177.300 176.883 0.417 RESID 42 (P): CA 62.440 62.440 62.440 0.000 RESID 42 (P): CB 32.110 32.110 32.477 -0.367 RESID 43 (E): N 121.050 121.050 121.306 -0.256 RESID 43 (E): HA 3.790 3.790 4.104 -0.314 RESID 43 (E): C 176.110 176.110 176.704 -0.594 RESID 43 (E): CA 57.850 57.850 58.621 -0.771 RESID 43 (E): CB 27.850 27.850 28.692 -0.842 RESID 43 (E): H 9.060 9.060 8.818 0.242 RESID 44 (H): N 114.100 114.100 117.522 -3.422 RESID 44 (H): HA 4.351 4.351 4.279 0.072 RESID 44 (H): C 175.170 175.170 174.366 0.804 RESID 44 (H): CA 57.650 57.650 56.841 0.809 RESID 44 (H): CB 28.370 28.370 28.936 -0.566 RESID 44 (H): H 8.420 8.420 8.698 -0.278 RESID 45 (S): N 115.540 115.540 117.519 -1.979 RESID 45 (S): HA 4.560 4.560 4.391 0.169 RESID 45 (S): C 173.700 173.700 173.832 -0.132 RESID 45 (S): CA 58.710 58.710 57.118 1.592 RESID 45 (S): CB 65.040 65.040 63.763 1.277 RESID 45 (S): H 7.870 7.870 7.729 0.141 RESID 46 (N): N 123.900 123.900 124.260 -0.360 RESID 46 (N): HA 5.120 5.120 4.961 0.159 RESID 46 (N): C 176.300 176.300 175.604 0.696 RESID 46 (N): CA 52.690 52.690 52.429 0.260 RESID 46 (N): CB 38.730 38.730 40.383 -1.653 RESID 46 (N): H 9.480 9.480 8.516 0.964 RESID 47 (I): N 115.240 115.240 121.126 -5.886 RESID 47 (I): HA 3.940 3.940 3.331 0.609 RESID 47 (I): C 176.000 176.000 176.636 -0.636 RESID 47 (I): CA 63.200 63.200 62.998 0.202 RESID 47 (I): CB 36.700 36.700 38.213 -1.513 RESID 47 (I): H 8.170 8.170 8.410 -0.240 RESID 48 (Q): N 123.200 123.200 119.906 3.294 RESID 48 (Q): HA 4.280 4.280 4.127 0.153 RESID 48 (Q): C 175.670 175.670 176.716 -1.046 RESID 48 (Q): CA 57.900 57.900 57.947 -0.047 RESID 48 (Q): CB 26.990 26.990 27.255 -0.265 RESID 48 (Q): H 8.850 8.850 8.571 0.279 RESID 49 (H): N 115.400 115.400 116.267 -0.867 RESID 49 (H): HA 4.570 4.570 4.405 0.165 RESID 49 (H): C 176.380 176.380 176.861 -0.481 RESID 49 (H): CA 58.750 58.750 58.352 0.398 RESID 49 (H): CB 31.620 31.620 30.577 1.043 RESID 49 (H): H 7.400 7.400 7.533 -0.133 RESID 50 (F): N 109.800 109.800 112.970 -3.170 RESID 50 (F): HA 5.230 5.230 4.963 0.267 RESID 50 (F): C 173.800 173.800 174.108 -0.308 RESID 50 (F): CA 56.660 56.660 56.613 0.047 RESID 50 (F): CB 41.000 41.000 39.822 1.178 RESID 50 (F): H 7.570 7.570 7.579 -0.009 RESID 51 (V): N 127.810 127.810 120.417 7.393 RESID 51 (V): HA 4.370 4.370 4.823 -0.453 RESID 51 (V): C 174.500 174.500 174.304 0.196 RESID 51 (V): CA 63.000 63.000 61.365 1.635 RESID 51 (V): CB 33.280 33.280 35.114 -1.834 RESID 51 (V): H 7.810 7.810 8.057 -0.247 RESID 52 (E): N 130.700 130.700 127.551 3.149 RESID 52 (E): HA 3.980 3.980 4.515 -0.535 RESID 52 (E): C 175.400 175.400 175.708 -0.308 RESID 52 (E): CA 58.100 58.100 57.158 0.942 RESID 52 (E): CB 31.580 31.580 32.295 -0.715 RESID 52 (E): H 9.380 9.380 8.931 0.449 RESID 53 (K): N 109.200 109.200 115.244 -6.044 RESID 53 (K): HA 4.800 4.800 5.040 -0.240 RESID 53 (K): C 172.300 172.300 174.532 -2.232 RESID 53 (K): CA 54.840 54.840 54.658 0.181 RESID 53 (K): CB 34.250 34.250 36.069 -1.819 RESID 53 (K): H 7.190 7.190 7.426 -0.236 RESID 54 (V): N 120.380 120.380 117.462 2.918 RESID 54 (V): HA 4.770 4.770 4.685 0.085 RESID 54 (V): C 173.600 173.600 173.846 -0.246 RESID 54 (V): CA 61.040 61.040 61.500 -0.460 RESID 54 (V): CB 34.700 34.700 36.660 -1.960 RESID 54 (V): H 8.450 8.450 8.228 0.222 RESID 55 (V): N 126.920 126.920 122.413 4.507 RESID 55 (V): HA 4.700 4.700 4.864 -0.164 RESID 55 (V): C 173.800 173.800 173.712 0.088 RESID 55 (V): CA 60.870 60.870 60.831 0.039 RESID 55 (V): CB 34.100 34.100 36.987 -2.887 RESID 55 (V): H 9.260 9.260 8.980 0.280 RESID 56 (F): N 126.130 126.130 123.971 2.159 RESID 56 (F): HA 4.690 4.690 4.991 -0.301 RESID 56 (F): C 174.000 174.000 174.425 -0.425 RESID 56 (F): CA 56.580 56.580 56.739 -0.158 RESID 56 (F): CB 40.890 40.890 42.023 -1.133 RESID 56 (F): H 9.290 9.290 8.777 0.513 RESID 57 (H): N 124.180 124.180 124.778 -0.598 RESID 57 (H): HA 4.800 4.800 4.924 -0.124 RESID 57 (H): C 174.700 174.700 175.132 -0.432 RESID 57 (H): CA 55.320 55.320 55.196 0.124 RESID 57 (H): CB 30.100 30.100 28.555 1.545 RESID 57 (H): H 8.690 8.690 8.554 0.136 RESID 58 (L): N 122.050 122.050 123.129 -1.079 RESID 58 (L): HA 4.240 4.240 4.404 -0.164 RESID 58 (L): C 174.400 174.400 176.954 -2.554 RESID 58 (L): CA 55.410 55.410 54.926 0.484 RESID 58 (L): CB 41.160 41.160 42.475 -1.315 RESID 58 (L): H 9.050 9.050 8.041 1.009 RESID 59 (H): N 118.510 118.510 117.816 0.694 RESID 59 (H): C 175.300 175.300 176.778 -1.478 RESID 59 (H): CA 59.110 59.110 55.457 3.653 RESID 59 (H): CB 30.930 30.930 31.506 -0.576 RESID 59 (H): H 5.160 5.160 7.948 -2.788 RESID 60 (E): N 122.190 122.190 121.950 0.240 RESID 60 (E): HA 3.960 3.960 4.086 -0.126 RESID 60 (E): C 175.130 175.130 177.755 -2.625 RESID 60 (E): CA 59.010 59.010 59.522 -0.512 RESID 60 (E): CB 28.820 28.820 29.257 -0.437 RESID 60 (E): H 7.960 7.960 8.740 -0.780 RESID 61 (S): N 116.940 116.940 113.337 3.603 RESID 61 (S): HA 4.200 4.200 4.321 -0.121 RESID 61 (S): CA 60.010 60.010 59.412 0.598 RESID 61 (S): CB 63.140 63.140 63.322 -0.182 RESID 61 (S): H 8.540 8.540 8.264 0.276 RESID 62 (F): N 123.700 123.700 121.701 1.999 RESID 62 (F): HA 4.550 4.550 4.718 -0.168 RESID 62 (F): CA 57.940 57.940 55.180 2.760 RESID 62 (F): CB 38.400 38.400 39.136 -0.736 RESID 62 (F): H 8.640 8.640 8.251 0.389 RESID 63 (P): HA 4.410 4.410 4.510 -0.100 RESID 63 (P): C 176.400 176.400 176.769 -0.369 RESID 63 (P): CA 62.600 62.600 63.023 -0.423 RESID 63 (P): CB 31.860 31.860 32.217 -0.357 RESID 64 (R): N 116.840 116.840 120.038 -3.198 RESID 64 (R): HA 4.100 4.100 4.039 0.061 RESID 64 (R): CA 55.610 55.610 56.385 -0.775 RESID 64 (R): CB 28.830 28.830 28.840 -0.010 RESID 64 (R): H 8.890 8.890 8.918 -0.028 RESID 65 (P): HA 3.990 3.990 4.394 -0.404 RESID 65 (P): C 175.800 175.800 177.230 -1.430 RESID 65 (P): CA 65.810 65.810 63.972 1.838 RESID 65 (P): CB 31.880 31.880 31.972 -0.092 RESID 66 (K): N 119.035 119.035 120.234 -1.199 RESID 66 (K): HA 4.610 4.610 4.919 -0.309 RESID 66 (K): C 175.400 175.400 175.835 -0.435 RESID 66 (K): CA 55.453 55.453 55.597 -0.145 RESID 66 (K): CB 31.730 31.730 31.973 -0.242 RESID 66 (K): H 7.630 7.630 7.874 -0.244 RESID 67 (R): N 127.394 127.394 128.028 -0.634 RESID 67 (R): HA 4.740 4.740 4.623 0.117 RESID 67 (R): C 174.500 174.500 175.020 -0.520 RESID 67 (R): CA 52.800 52.800 52.507 0.293 RESID 67 (R): CB 29.714 29.714 30.437 -0.723 RESID 67 (R): H 8.855 8.855 8.803 0.052 RESID 68 (V): N 124.388 124.388 120.427 3.961 RESID 68 (V): HA 4.580 4.580 4.839 -0.259 RESID 68 (V): C 176.850 176.850 175.482 1.368 RESID 68 (V): CA 62.073 62.073 60.304 1.769 RESID 68 (V): CB 33.604 33.604 33.125 0.479 RESID 68 (V): H 8.681 8.681 8.413 0.268 RESID 69 (C): N 127.080 127.080 126.040 1.040 RESID 69 (C): HA 5.070 5.070 4.773 0.297 RESID 69 (C): CA 58.346 58.346 57.771 0.575 RESID 69 (C): CB 30.770 30.770 30.119 0.651 RESID 69 (C): H 9.455 9.455 8.995 0.460 RESID 70 (K): N 125.480 125.480 123.058 2.422 RESID 70 (K): HA 4.490 4.490 4.526 -0.036 RESID 70 (K): C 174.300 174.300 175.577 -1.277 RESID 70 (K): CA 57.760 57.760 56.413 1.347 RESID 70 (K): CB 33.170 33.170 33.349 -0.180 RESID 70 (K): H 9.050 9.050 8.677 0.373 RESID 71 (D): N 116.940 116.940 119.946 -3.006 RESID 71 (D): HA 5.100 5.100 4.777 0.323 RESID 71 (D): CA 51.080 51.080 51.794 -0.714 RESID 71 (D): CB 43.380 43.380 41.416 1.964 RESID 71 (D): H 7.620 7.620 7.552 0.068 RESID 72 (P): HA 3.260 3.260 4.097 -0.837 RESID 72 (P): CA 60.650 60.650 62.909 -2.259 RESID 72 (P): CB 30.040 30.040 31.216 -1.176 RESID 73 (P): HA 4.100 4.100 4.151 -0.051 RESID 73 (P): C 174.700 174.700 176.374 -1.674 RESID 73 (P): CA 61.690 61.690 64.297 -2.607 RESID 73 (P): CB 34.040 34.040 31.214 2.826 RESID 74 (Y): N 125.400 125.400 125.307 0.093 RESID 74 (Y): HA 4.850 4.850 4.526 0.324 RESID 74 (Y): C 172.900 172.900 175.192 -2.292 RESID 74 (Y): CA 55.670 55.670 58.189 -2.519 RESID 74 (Y): CB 35.400 35.400 38.776 -3.376 RESID 74 (Y): H 8.960 8.960 8.348 0.612 RESID 75 (K): N 121.400 121.400 119.853 1.547 RESID 75 (K): HA 5.590 5.590 5.046 0.544 RESID 75 (K): C 173.800 173.800 174.463 -0.663 RESID 75 (K): CA 54.650 54.650 54.749 -0.099 RESID 75 (K): CB 35.890 35.890 36.623 -0.734 RESID 75 (K): H 7.670 7.670 7.934 -0.264 RESID 76 (V): N 119.800 119.800 121.598 -1.798 RESID 76 (V): HA 3.890 3.890 4.117 -0.227 RESID 76 (V): C 173.900 173.900 174.440 -0.540 RESID 76 (V): CA 61.730 61.730 60.363 1.367 RESID 76 (V): CB 35.540 35.540 34.946 0.594 RESID 76 (V): H 8.180 8.180 7.761 0.419 RESID 77 (E): N 126.190 126.190 127.821 -1.631 RESID 77 (E): HA 4.950 4.950 4.882 0.068 RESID 77 (E): C 174.700 174.700 175.285 -0.585 RESID 77 (E): CA 54.940 54.940 55.268 -0.328 RESID 77 (E): CB 31.550 31.550 31.328 0.222 RESID 77 (E): H 8.270 8.270 8.662 -0.392 RESID 78 (E): N 126.180 126.180 123.772 2.408 RESID 78 (E): HA 4.450 4.450 4.592 -0.142 RESID 78 (E): C 175.400 175.400 174.010 1.390 RESID 78 (E): CA 54.042 54.042 53.986 0.056 RESID 78 (E): CB 37.100 37.100 33.880 3.220 RESID 78 (E): H 7.870 7.870 8.577 -0.707 RESID 79 (S): N 112.109 112.109 113.193 -1.084 RESID 79 (S): HA 5.560 5.560 5.198 0.362 RESID 79 (S): C 172.490 172.490 173.099 -0.609 RESID 79 (S): CA 57.754 57.754 56.754 1.000 RESID 79 (S): CB 65.861 65.861 65.209 0.652 RESID 79 (S): H 7.714 7.714 8.241 -0.527 RESID 80 (G): N 106.048 106.048 110.867 -4.819 RESID 80 (G): C 172.630 172.630 171.813 0.817 RESID 80 (G): CA 46.570 46.570 45.639 0.931 RESID 80 (G): H 8.828 8.828 8.912 -0.084 RESID 81 (Y): N 115.280 115.280 114.433 0.847 RESID 81 (Y): HA 5.680 5.680 5.317 0.363 RESID 81 (Y): C 174.100 174.100 174.080 0.020 RESID 81 (Y): CA 55.500 55.500 56.856 -1.357 RESID 81 (Y): CB 41.340 41.340 39.362 1.978 RESID 81 (Y): H 8.770 8.770 8.024 0.746 RESID 82 (A): N 122.350 122.350 122.721 -0.371 RESID 82 (A): HA 4.400 4.400 4.679 -0.279 RESID 82 (A): CA 52.040 52.040 51.749 0.291 RESID 82 (A): CB 22.400 22.400 21.055 1.345 RESID 82 (A): H 7.160 7.160 7.589 -0.429 RESID 83 (G): N 107.100 107.100 106.567 0.533 RESID 83 (G): C 172.500 172.500 173.508 -1.008 RESID 83 (G): CA 44.610 44.610 44.157 0.453 RESID 83 (G): H 8.220 8.220 8.303 -0.083 RESID 84 (F): N 111.660 111.660 116.083 -4.423 RESID 84 (F): HA 4.690 4.690 4.529 0.161 RESID 84 (F): C 172.460 172.460 173.340 -0.880 RESID 84 (F): CA 56.500 56.500 56.266 0.234 RESID 84 (F): CB 38.580 38.580 39.616 -1.036 RESID 84 (F): H 7.700 7.700 7.814 -0.114 RESID 85 (I): N 117.810 117.810 121.430 -3.620 RESID 85 (I): HA 4.310 4.310 4.075 0.235 RESID 85 (I): CA 59.340 59.340 61.242 -1.902 RESID 85 (I): CB 35.260 35.260 37.136 -1.876 RESID 85 (I): H 8.340 8.340 8.617 -0.277 RESID 86 (L): N 108.130 108.130 129.406 -21.276 RESID 86 (L): HA 4.980 4.980 5.065 -0.085 RESID 86 (L): CA 53.200 53.200 51.001 2.199 RESID 86 (L): CB 45.300 45.300 45.790 -0.490 RESID 86 (L): H 9.900 9.900 9.076 0.824 RESID 87 (P): HA 5.100 5.100 4.559 0.541 RESID 87 (P): C 175.340 175.340 176.017 -0.677 RESID 87 (P): CA 63.110 63.110 62.784 0.326 RESID 87 (P): CB 31.560 31.560 30.490 1.070 RESID 88 (I): N 126.000 126.000 126.301 -0.301 RESID 88 (I): HA 4.790 4.790 4.275 0.515 RESID 88 (I): C 176.100 176.100 175.209 0.891 RESID 88 (I): CA 60.560 60.560 60.700 -0.140 RESID 88 (I): CB 42.000 42.000 39.745 2.255 RESID 88 (I): H 9.380 9.380 8.875 0.505 RESID 89 (E): N 123.900 123.900 124.477 -0.577 RESID 89 (E): HA 5.200 5.200 5.259 -0.059 RESID 89 (E): C 173.800 173.800 175.475 -1.675 RESID 89 (E): CA 53.970 53.970 54.500 -0.530 RESID 89 (E): CB 34.380 34.380 33.646 0.734 RESID 89 (E): H 9.320 9.320 8.767 0.553 RESID 90 (V): N 123.980 123.980 123.091 0.889 RESID 90 (V): HA 4.160 4.160 4.142 0.018 RESID 90 (V): C 174.800 174.800 174.453 0.347 RESID 90 (V): CA 61.990 61.990 61.068 0.922 RESID 90 (V): CB 32.490 32.490 33.320 -0.830 RESID 90 (V): H 8.630 8.630 8.602 0.028 RESID 91 (Y): N 124.230 124.230 126.257 -2.027 RESID 91 (Y): HA 4.660 4.660 4.391 0.269 RESID 91 (Y): C 176.800 176.800 175.508 1.292 RESID 91 (Y): CA 56.700 56.700 57.544 -0.844 RESID 91 (Y): CB 40.240 40.240 38.958 1.282 RESID 91 (Y): H 8.640 8.640 9.134 -0.494 RESID 92 (F): N 121.200 121.200 122.302 -1.102 RESID 92 (F): HA 5.660 5.660 5.222 0.438 RESID 92 (F): CA 56.510 56.510 55.183 1.327 RESID 92 (F): CB 42.700 42.700 41.711 0.989 RESID 92 (F): H 8.750 8.750 8.739 0.011 RESID 93 (K): N 123.450 123.450 122.610 0.840 RESID 93 (K): HA 4.600 4.600 4.630 -0.030 RESID 93 (K): C 174.200 174.200 175.242 -1.042 RESID 93 (K): CA 55.180 55.180 55.770 -0.591 RESID 93 (K): CB 31.680 31.680 32.174 -0.494 RESID 93 (K): H 8.560 8.560 8.832 -0.272 RESID 94 (N): N 118.800 118.800 121.172 -2.372 RESID 94 (N): HA 4.440 4.440 4.771 -0.331 RESID 94 (N): CA 51.210 51.210 52.242 -1.032 RESID 94 (N): CB 39.800 39.800 40.043 -0.243 RESID 94 (N): H 7.820 7.820 8.022 -0.202 RESID 95 (K): HA 4.330 4.330 4.302 0.028 RESID 95 (K): C 175.800 175.800 175.256 0.544 RESID 95 (K): CA 56.210 56.210 57.327 -1.117 RESID 95 (K): CB 33.010 33.010 32.685 0.325 RESID 96 (E): N 118.330 118.330 119.525 -1.195 RESID 96 (E): HA 4.510 4.510 4.258 0.252 RESID 96 (E): C 173.200 173.200 175.861 -2.661 RESID 96 (E): CA 54.100 54.100 54.879 -0.779 RESID 96 (E): CB 31.470 31.470 29.467 2.003 RESID 96 (E): H 7.120 7.120 7.816 -0.696 RESID 97 (E): N 115.630 115.630 119.454 -3.824 RESID 97 (E): HA 4.430 4.430 4.227 0.203 RESID 97 (E): CA 54.860 54.860 56.086 -1.226 RESID 97 (E): CB 29.270 29.270 29.085 0.185 RESID 97 (E): H 8.060 8.060 8.453 -0.393 RESID 98 (P): HA 5.000 5.000 4.234 0.766 RESID 98 (P): C 175.900 175.900 176.050 -0.150 RESID 98 (P): CA 62.160 62.160 64.401 -2.241 RESID 98 (P): CB 34.000 34.000 32.115 1.885 RESID 99 (R): N 122.800 122.800 118.922 3.878 RESID 99 (R): HA 4.630 4.630 4.565 0.065 RESID 99 (R): C 175.800 175.800 175.518 0.282 RESID 99 (R): CA 56.490 56.490 56.422 0.068 RESID 99 (R): CB 30.410 30.410 31.123 -0.713 RESID 99 (R): H 8.602 8.602 8.533 0.069 RESID 100 (K): N 113.220 113.220 116.969 -3.749 RESID 100 (K): HA 4.940 4.940 4.604 0.336 RESID 100 (K): C 174.100 174.100 174.383 -0.283 RESID 100 (K): CA 53.910 53.910 54.336 -0.425 RESID 100 (K): CB 34.720 34.720 35.613 -0.893 RESID 100 (K): H 7.650 7.650 7.349 0.301 RESID 101 (V): N 116.230 116.230 121.625 -5.395 RESID 101 (V): HA 4.270 4.270 4.166 0.104 RESID 101 (V): C 171.600 171.600 173.554 -1.954 RESID 101 (V): CA 60.260 60.260 59.218 1.042 RESID 101 (V): CB 35.180 35.180 35.194 -0.014 RESID 101 (V): H 8.120 8.120 8.281 -0.161 RESID 102 (R): N 124.980 124.980 127.916 -2.936 RESID 102 (R): HA 5.160 5.160 4.758 0.402 RESID 102 (R): C 174.340 174.340 175.078 -0.738 RESID 102 (R): CA 53.750 53.750 54.743 -0.994 RESID 102 (R): CB 33.350 33.350 31.487 1.863 RESID 102 (R): H 7.930 7.930 8.274 -0.344 RESID 103 (F): N 124.590 124.590 127.382 -2.792 RESID 103 (F): HA 4.792 4.792 4.802 -0.010 RESID 103 (F): C 174.280 174.280 174.975 -0.695 RESID 103 (F): CA 55.980 55.980 54.764 1.216 RESID 103 (F): CB 42.250 42.250 40.243 2.007 RESID 103 (F): H 9.390 9.390 9.125 0.265 RESID 104 (D): N 124.700 124.700 126.288 -1.588 RESID 104 (D): HA 4.799 4.799 4.625 0.174 RESID 104 (D): C 174.500 174.500 174.859 -0.359 RESID 104 (D): CA 54.390 54.390 54.666 -0.276 RESID 104 (D): CB 40.230 40.230 39.964 0.266 RESID 104 (D): H 9.010 9.010 8.927 0.083 RESID 105 (Y): N 129.840 129.840 125.181 4.659 RESID 105 (Y): HA 4.100 4.100 4.518 -0.418 RESID 105 (Y): C 173.100 173.100 173.730 -0.630 RESID 105 (Y): CA 58.680 58.680 57.594 1.085 RESID 105 (Y): CB 41.850 41.850 41.355 0.495 RESID 105 (Y): H 8.140 8.140 8.492 -0.352 RESID 106 (D): N 126.800 126.800 127.649 -0.849 RESID 106 (D): HA 4.220 4.220 4.381 -0.161 RESID 106 (D): C 172.900 172.900 174.668 -1.768 RESID 106 (D): CA 53.510 53.510 53.150 0.360 RESID 106 (D): CB 39.500 39.500 41.631 -2.131 RESID 106 (D): H 7.730 7.730 8.026 -0.296 RESID 107 (L): N 132.150 132.150 127.106 5.044 RESID 107 (L): HA 2.840 2.840 3.345 -0.505 RESID 107 (L): C 172.100 172.100 175.916 -3.816 RESID 107 (L): CA 53.700 53.700 53.323 0.377 RESID 107 (L): CB 39.240 39.240 39.678 -0.438 RESID 107 (L): H 7.770 7.770 7.922 -0.152 RESID 108 (F): N 118.960 118.960 121.013 -2.053 RESID 108 (F): HA 4.690 4.690 4.752 -0.062 RESID 108 (F): C 174.300 174.300 174.025 0.275 RESID 108 (F): CA 54.690 54.690 55.857 -1.167 RESID 108 (F): CB 40.290 40.290 39.554 0.736 RESID 108 (F): H 6.060 6.060 7.224 -1.164 RESID 109 (L): N 118.900 118.900 124.806 -5.906 RESID 109 (L): HA 4.400 4.400 4.677 -0.277 RESID 109 (L): CA 52.160 52.160 53.007 -0.847 RESID 109 (L): CB 43.080 43.080 44.544 -1.464 RESID 109 (L): H 8.388 8.388 8.350 0.038 RESID 111 (L): HA 4.440 4.440 4.461 -0.021 RESID 111 (L): C 177.300 177.300 176.765 0.535 RESID 111 (L): CA 54.220 54.220 55.297 -1.077 RESID 111 (L): CB 43.870 43.870 42.945 0.925 RESID 112 (E): N 120.660 120.660 125.386 -4.726 RESID 112 (E): HA 4.170 4.170 4.137 0.033 RESID 112 (E): CA 58.460 58.460 58.410 0.050 RESID 112 (E): CB 29.690 29.690 29.593 0.097 RESID 112 (E): H 8.780 8.780 8.837 -0.057 RESID 113 (G): C 173.900 173.900 173.202 0.698 RESID 113 (G): CA 44.950 44.950 45.049 -0.099 RESID 114 (H): N 120.890 120.890 122.252 -1.362 RESID 114 (H): HA 4.906 4.906 5.075 -0.169 RESID 114 (H): CA 54.770 54.770 54.008 0.762 RESID 114 (H): CB 30.590 30.590 31.899 -1.310 RESID 114 (H): H 7.934 7.934 7.909 0.025 RESID 115 (P): HA 4.800 4.800 5.005 -0.205 RESID 115 (P): CA 62.090 62.090 60.975 1.115 RESID 115 (P): CB 30.680 30.680 31.852 -1.172 RESID 116 (P): C 176.600 176.600 175.741 0.859 RESID 116 (P): CB 32.300 32.300 32.196 0.104 RESID 117 (V): N 127.480 127.480 125.527 1.953 RESID 117 (V): HA 3.790 3.790 4.559 -0.768 RESID 117 (V): CA 62.700 62.700 62.086 0.614 RESID 117 (V): CB 33.200 33.200 33.599 -0.399 RESID 117 (V): H 8.890 8.890 7.952 0.938 RESID 118 (N): HA 4.990 4.990 4.963 0.027 RESID 118 (N): C 172.700 172.700 173.680 -0.980 RESID 118 (N): CA 53.360 53.360 53.521 -0.161 RESID 118 (N): CB 39.200 39.200 40.051 -0.851 RESID 119 (H): N 124.930 124.930 125.915 -0.985 RESID 119 (H): HA 4.820 4.820 5.124 -0.304 RESID 119 (H): C 173.500 173.500 172.812 0.688 RESID 119 (H): CA 56.970 56.970 55.105 1.865 RESID 119 (H): CB 34.670 34.670 34.213 0.457 RESID 119 (H): H 8.790 8.790 9.149 -0.359 RESID 120 (L): N 128.280 128.280 123.764 4.516 RESID 120 (L): HA 4.950 4.950 5.116 -0.166 RESID 120 (L): C 174.030 174.030 175.089 -1.059 RESID 120 (L): CA 54.440 54.440 53.419 1.021 RESID 120 (L): CB 46.600 46.600 46.050 0.550 RESID 120 (L): H 7.460 7.460 8.247 -0.787 RESID 121 (R): N 128.060 128.060 121.333 6.727 RESID 121 (R): HA 4.640 4.640 4.694 -0.054 RESID 121 (R): C 173.400 173.400 174.329 -0.929 RESID 121 (R): CA 54.360 54.360 54.448 -0.088 RESID 121 (R): CB 34.260 34.260 32.203 2.057 RESID 121 (R): H 9.860 9.860 9.151 0.709 RESID 122 (C): N 125.290 125.290 122.865 2.425 RESID 122 (C): HA 5.020 5.020 5.157 -0.137 RESID 122 (C): C 174.600 174.600 174.839 -0.239 RESID 122 (C): CA 58.290 58.290 57.203 1.087 RESID 122 (C): CB 28.030 28.030 29.515 -1.484 RESID 122 (C): H 8.835 8.835 8.780 0.055 RESID 123 (E): N 125.920 125.920 124.233 1.687 RESID 123 (E): HA 4.680 4.680 4.416 0.264 RESID 123 (E): C 174.500 174.500 174.855 -0.355 RESID 123 (E): CA 54.420 54.420 55.228 -0.808 RESID 123 (E): CB 32.583 32.583 32.011 0.572 RESID 123 (E): H 8.970 8.970 9.112 -0.142 RESID 124 (K): N 121.837 121.837 121.901 -0.064 RESID 124 (K): HA 4.960 4.960 4.913 0.047 RESID 124 (K): C 175.700 175.700 175.674 0.026 RESID 124 (K): CA 55.357 55.357 55.021 0.336 RESID 124 (K): CB 34.189 34.189 34.647 -0.458 RESID 124 (K): H 8.652 8.652 8.369 0.283 RESID 125 (L): N 127.000 127.000 129.575 -2.575 RESID 125 (L): HA 4.650 4.650 4.615 0.035 RESID 125 (L): C 175.110 175.110 175.416 -0.306 RESID 125 (L): CA 53.854 53.854 53.915 -0.061 RESID 125 (L): CB 44.267 44.267 43.543 0.724 RESID 125 (L): H 9.175 9.175 9.129 0.046 RESID 126 (T): N 117.779 117.779 120.015 -2.236 RESID 126 (T): HA 4.650 4.650 4.738 -0.088 RESID 126 (T): C 173.200 173.200 173.603 -0.403 RESID 126 (T): CA 62.036 62.036 61.367 0.669 RESID 126 (T): CB 70.284 70.284 69.242 1.042 RESID 126 (T): H 8.331 8.331 8.373 -0.042 RESID 127 (F): N 126.576 126.576 126.401 0.175 RESID 127 (F): HA 4.590 4.590 4.643 -0.053 RESID 127 (F): C 174.860 174.860 174.708 0.152 RESID 127 (F): CA 56.864 56.864 56.532 0.332 RESID 127 (F): CB 39.000 39.000 40.168 -1.168 RESID 127 (F): H 9.051 9.051 9.029 0.022 RESID 128 (N): N 123.040 123.040 124.483 -1.443 RESID 128 (N): HA 4.620 4.620 4.690 -0.070 RESID 128 (N): CA 54.480 54.480 54.038 0.442 RESID 128 (N): CB 39.460 39.460 38.876 0.584 RESID 128 (N): H 8.880 8.880 8.812 0.068 RESID 129 (N): HA 4.760 4.760 4.595 0.165 RESID 129 (N): CA 52.900 52.900 53.523 -0.623 RESID 129 (N): CB 38.730 38.730 37.184 1.546 RESID 130 (P): HA 4.790 4.790 4.818 -0.028 RESID 130 (P): C 177.470 177.470 176.160 1.310 RESID 130 (P): CA 62.574 62.574 62.344 0.230 RESID 130 (P): CB 32.310 32.310 33.640 -1.330 RESID 131 (T): N 113.400 113.400 114.327 -0.927 RESID 131 (T): HA 4.300 4.300 4.311 -0.011 RESID 131 (T): C 175.200 175.200 176.068 -0.868 RESID 131 (T): CA 62.200 62.200 61.778 0.422 RESID 131 (T): CB 70.600 70.600 70.737 -0.137 RESID 131 (T): H 8.950 8.950 8.310 0.640 RESID 132 (E): N 122.199 122.199 124.247 -2.048 RESID 132 (E): HA 4.010 4.010 3.987 0.023 RESID 132 (E): C 178.700 178.700 178.221 0.479 RESID 132 (E): CA 60.294 60.294 60.588 -0.294 RESID 132 (E): CB 29.161 29.161 29.683 -0.522 RESID 132 (E): H 8.932 8.932 9.014 -0.082 RESID 133 (D): N 116.324 116.324 119.426 -3.102 RESID 133 (D): HA 4.330 4.330 4.358 -0.028 RESID 133 (D): C 177.800 177.800 179.181 -1.381 RESID 133 (D): CA 57.546 57.546 57.252 0.294 RESID 133 (D): CB 41.823 41.823 40.421 1.402 RESID 133 (D): H 8.490 8.490 8.418 0.072 RESID 134 (F): N 119.914 119.914 122.463 -2.549 RESID 134 (F): HA 4.610 4.610 4.363 0.247 RESID 134 (F): C 177.300 177.300 176.894 0.406 RESID 134 (F): CA 59.538 59.538 59.217 0.321 RESID 134 (F): CB 39.200 39.200 38.801 0.399 RESID 134 (F): H 7.787 7.787 7.556 0.231 RESID 135 (R): N 119.794 119.794 120.777 -0.983 RESID 135 (R): HA 3.350 3.350 3.543 -0.193 RESID 135 (R): C 177.370 177.370 178.336 -0.966 RESID 135 (R): CA 60.376 60.376 60.133 0.243 RESID 135 (R): CB 30.396 30.396 30.041 0.355 RESID 135 (R): H 9.087 9.087 8.688 0.399 RESID 136 (R): N 114.554 114.554 118.470 -3.916 RESID 136 (R): HA 3.820 3.820 4.011 -0.191 RESID 136 (R): C 178.950 178.950 178.479 0.471 RESID 136 (R): CA 59.800 59.800 59.362 0.438 RESID 136 (R): CB 30.217 30.217 30.028 0.189 RESID 136 (R): H 7.747 7.747 8.647 -0.900 RESID 137 (K): N 118.298 118.298 119.945 -1.647 RESID 137 (K): HA 3.900 3.900 4.041 -0.141 RESID 137 (K): C 177.980 177.980 178.951 -0.971 RESID 137 (K): CA 60.395 60.395 59.504 0.891 RESID 137 (K): CB 32.447 32.447 32.460 -0.013 RESID 137 (K): H 7.154 7.154 7.447 -0.293 RESID 138 (L): N 117.159 117.159 119.013 -1.854 RESID 138 (L): HA 3.420 3.420 3.732 -0.312 RESID 138 (L): C 179.100 179.100 178.568 0.532 RESID 138 (L): CA 57.231 57.231 57.261 -0.030 RESID 138 (L): CB 42.328 42.328 41.438 0.890 RESID 138 (L): H 7.709 7.709 7.872 -0.163 RESID 139 (L): N 115.158 115.158 116.585 -1.427 RESID 139 (L): HA 4.150 4.150 4.089 0.061 RESID 139 (L): C 177.600 177.600 178.654 -1.054 RESID 139 (L): CA 55.529 55.529 56.516 -0.987 RESID 139 (L): CB 41.744 41.744 41.888 -0.144 RESID 139 (L): H 7.507 7.507 7.950 -0.443 RESID 140 (K): N 120.256 120.256 118.369 1.887 RESID 140 (K): HA 4.110 4.110 4.046 0.064 RESID 140 (K): C 175.800 175.800 177.100 -1.300 RESID 140 (K): CA 57.052 57.052 57.182 -0.130 RESID 140 (K): CB 32.646 32.646 32.489 0.157 RESID 140 (K): H 7.304 7.304 7.495 -0.191 N HA C CA CB H RESID 5 (A): 3.560 -0.143 ----- 1.117 -1.052 0.497 RESID 6 (S): ----- -0.134 ----- 0.412 -0.954 ----- RESID 7 (S): ----- -0.105 ----- -0.169 -0.303 ----- RESID 8 (C): ----- -0.213 0.197 1.882 -1.791 ----- RESID 9 (A): 0.887 0.069 0.192 0.196 1.665 -0.301 RESID 10 (V): -5.254 0.082 -1.145 -0.211 2.072 -0.175 RESID 11 (Q): -0.663 0.163 0.240 -0.445 1.737 0.069 RESID 12 (V): -1.444 0.260 -1.255 -0.046 2.393 0.053 RESID 13 (K): -3.605 -0.041 -0.868 0.334 1.574 -0.293 RESID 14 (L): -5.646 -0.243 -0.239 -0.134 1.277 0.463 RESID 15 (E): -1.880 -0.015 -1.178 0.677 -0.792 -0.144 RESID 16 (L): -2.330 -0.207 -1.585 0.342 2.035 -0.076 RESID 17 (G): -0.299 ----- -1.927 1.619 ----- -1.044 RESID 18 (H): -7.647 -0.375 -0.399 -0.500 1.556 -1.097 RESID 19 (R): -3.864 0.280 1.717 -0.735 -0.675 0.185 RESID 20 (A): -2.056 -0.073 0.686 1.317 0.662 -0.477 RESID 21 (Q): -0.532 0.324 ----- 0.613 -0.377 0.444 RESID 22 (V): ----- -0.859 1.740 3.146 -2.241 ----- RESID 23 (R): 0.679 -0.518 ----- 1.594 1.194 0.183 RESID 24 (K): ----- -0.141 0.367 1.194 -0.246 ----- RESID 25 (K): -4.585 0.110 ----- -0.614 1.450 0.116 RESID 26 (P): ----- -0.071 0.305 -0.029 -0.060 ----- RESID 27 (T): -3.017 0.295 0.442 0.393 1.547 0.371 RESID 28 (V): -1.422 0.060 0.940 0.128 -0.248 0.391 RESID 29 (E): -0.031 -0.280 0.135 1.750 -1.317 0.097 RESID 30 (G): -2.318 ----- 0.828 -0.752 ----- 0.161 RESID 31 (F): 0.113 -0.225 0.520 1.275 -3.351 0.070 RESID 32 (T): -3.661 -0.121 0.848 0.046 0.234 -1.388 RESID 33 (H): -0.152 0.160 0.179 0.285 3.368 0.334 RESID 34 (D): -4.313 0.041 0.063 -0.664 -0.331 0.110 RESID 35 (W): -0.622 0.084 1.485 0.155 1.998 0.507 RESID 36 (M): -1.246 -0.122 -0.551 0.740 -1.405 0.308 RESID 37 (V): 4.673 0.135 -2.174 -1.394 1.627 0.246 RESID 38 (F): -1.834 0.644 -2.329 -0.695 -0.216 -0.674 RESID 39 (V): -4.153 -0.572 0.185 1.197 1.516 -0.810 RESID 40 (R): -0.945 0.046 -0.615 -0.668 0.524 1.217 RESID 41 (G): 0.976 ----- ----- 1.369 ----- 0.266 RESID 42 (P): ----- 0.086 0.417 0.000 -0.367 ----- RESID 43 (E): -0.256 -0.314 -0.594 -0.771 -0.842 0.242 RESID 44 (H): -3.422 0.072 0.804 0.809 -0.566 -0.278 RESID 45 (S): -1.979 0.169 -0.132 1.592 1.277 0.141 RESID 46 (N): -0.360 0.159 0.696 0.260 -1.653 0.964 RESID 47 (I): -5.886 0.609 -0.636 0.202 -1.513 -0.240 RESID 48 (Q): 3.294 0.153 -1.046 -0.047 -0.265 0.279 RESID 49 (H): -0.867 0.165 -0.481 0.398 1.043 -0.133 RESID 50 (F): -3.170 0.267 -0.308 0.047 1.178 -0.009 RESID 51 (V): 7.393 -0.453 0.196 1.635 -1.834 -0.247 RESID 52 (E): 3.149 -0.535 -0.308 0.942 -0.715 0.449 RESID 53 (K): -6.044 -0.240 -2.232 0.181 -1.819 -0.236 RESID 54 (V): 2.918 0.085 -0.246 -0.460 -1.960 0.222 RESID 55 (V): 4.507 -0.164 0.088 0.039 -2.887 0.280 RESID 56 (F): 2.159 -0.301 -0.425 -0.158 -1.133 0.513 RESID 57 (H): -0.598 -0.124 -0.432 0.124 1.545 0.136 RESID 58 (L): -1.079 -0.164 -2.554 0.484 -1.315 1.009 RESID 59 (H): 0.694 ----- -1.478 3.653 -0.576 -2.788 RESID 60 (E): 0.240 -0.126 -2.625 -0.512 -0.437 -0.780 RESID 61 (S): 3.603 -0.121 ----- 0.598 -0.182 0.276 RESID 62 (F): 1.999 -0.168 ----- 2.760 -0.736 0.389 RESID 63 (P): ----- -0.100 -0.369 -0.423 -0.357 ----- RESID 64 (R): -3.198 0.061 ----- -0.775 -0.010 -0.028 RESID 65 (P): ----- -0.404 -1.430 1.838 -0.092 ----- RESID 66 (K): -1.199 -0.309 -0.435 -0.145 -0.242 -0.244 RESID 67 (R): -0.634 0.117 -0.520 0.293 -0.723 0.052 RESID 68 (V): 3.961 -0.259 1.368 1.769 0.479 0.268 RESID 69 (C): 1.040 0.297 ----- 0.575 0.651 0.460 RESID 70 (K): 2.422 -0.036 -1.277 1.347 -0.180 0.373 RESID 71 (D): -3.006 0.323 ----- -0.714 1.964 0.068 RESID 72 (P): ----- -0.837 ----- -2.259 -1.176 ----- RESID 73 (P): ----- -0.051 -1.674 -2.607 2.826 ----- RESID 74 (Y): 0.093 0.324 -2.292 -2.519 -3.376 0.612 RESID 75 (K): 1.547 0.544 -0.663 -0.099 -0.734 -0.264 RESID 76 (V): -1.798 -0.227 -0.540 1.367 0.594 0.419 RESID 77 (E): -1.631 0.068 -0.585 -0.328 0.222 -0.392 RESID 78 (E): 2.408 -0.142 1.390 0.056 3.220 -0.707 RESID 79 (S): -1.084 0.362 -0.609 1.000 0.652 -0.527 RESID 80 (G): -4.819 ----- 0.817 0.931 ----- -0.084 RESID 81 (Y): 0.847 0.363 0.020 -1.357 1.978 0.746 RESID 82 (A): -0.371 -0.279 ----- 0.291 1.345 -0.429 RESID 83 (G): 0.533 ----- -1.008 0.453 ----- -0.083 RESID 84 (F): -4.423 0.161 -0.880 0.234 -1.036 -0.114 RESID 85 (I): -3.620 0.235 ----- -1.902 -1.876 -0.277 RESID 86 (L): -21.276 -0.085 ----- 2.199 -0.490 0.824 RESID 87 (P): ----- 0.541 -0.677 0.326 1.070 ----- RESID 88 (I): -0.301 0.515 0.891 -0.140 2.255 0.505 RESID 89 (E): -0.577 -0.059 -1.675 -0.530 0.734 0.553 RESID 90 (V): 0.889 0.018 0.347 0.922 -0.830 0.028 RESID 91 (Y): -2.027 0.269 1.292 -0.844 1.282 -0.494 RESID 92 (F): -1.102 0.438 ----- 1.327 0.989 0.011 RESID 93 (K): 0.840 -0.030 -1.042 -0.591 -0.494 -0.272 RESID 94 (N): -2.372 -0.331 ----- -1.032 -0.243 -0.202 RESID 95 (K): ----- 0.028 0.544 -1.117 0.325 ----- RESID 96 (E): -1.195 0.252 -2.661 -0.779 2.003 -0.696 RESID 97 (E): -3.824 0.203 ----- -1.226 0.185 -0.393 RESID 98 (P): ----- 0.766 -0.150 -2.241 1.885 ----- RESID 99 (R): 3.878 0.065 0.282 0.068 -0.713 0.069 RESID 100 (K): -3.749 0.336 -0.283 -0.425 -0.893 0.301 RESID 101 (V): -5.395 0.104 -1.954 1.042 -0.014 -0.161 RESID 102 (R): -2.936 0.402 -0.738 -0.994 1.863 -0.344 RESID 103 (F): -2.792 -0.010 -0.695 1.216 2.007 0.265 RESID 104 (D): -1.588 0.174 -0.359 -0.276 0.266 0.083 RESID 105 (Y): 4.659 -0.418 -0.630 1.085 0.495 -0.352 RESID 106 (D): -0.849 -0.161 -1.768 0.360 -2.131 -0.296 RESID 107 (L): 5.044 -0.505 -3.816 0.377 -0.438 -0.152 RESID 108 (F): -2.053 -0.062 0.275 -1.167 0.736 -1.164 RESID 109 (L): -5.906 -0.277 ----- -0.847 -1.464 0.038 RESID 111 (L): ----- -0.021 0.535 -1.077 0.925 ----- RESID 112 (E): -4.726 0.033 ----- 0.050 0.097 -0.057 RESID 113 (G): ----- ----- 0.698 -0.099 ----- ----- RESID 114 (H): -1.362 -0.169 ----- 0.762 -1.310 0.025 RESID 115 (P): ----- -0.205 ----- 1.115 -1.172 ----- RESID 116 (P): ----- ----- 0.859 ----- 0.104 ----- RESID 117 (V): 1.953 -0.768 ----- 0.614 -0.399 0.938 RESID 118 (N): ----- 0.027 -0.980 -0.161 -0.851 ----- RESID 119 (H): -0.985 -0.304 0.688 1.865 0.457 -0.359 RESID 120 (L): 4.516 -0.166 -1.059 1.021 0.550 -0.787 RESID 121 (R): 6.727 -0.054 -0.929 -0.088 2.057 0.709 RESID 122 (C): 2.425 -0.137 -0.239 1.087 -1.484 0.055 RESID 123 (E): 1.687 0.264 -0.355 -0.808 0.572 -0.142 RESID 124 (K): -0.064 0.047 0.026 0.336 -0.458 0.283 RESID 125 (L): -2.575 0.035 -0.306 -0.061 0.724 0.046 RESID 126 (T): -2.236 -0.088 -0.403 0.669 1.042 -0.042 RESID 127 (F): 0.175 -0.053 0.152 0.332 -1.168 0.022 RESID 128 (N): -1.443 -0.070 ----- 0.442 0.584 0.068 RESID 129 (N): ----- 0.165 ----- -0.623 1.546 ----- RESID 130 (P): ----- -0.028 1.310 0.230 -1.330 ----- RESID 131 (T): -0.927 -0.011 -0.868 0.422 -0.137 0.640 RESID 132 (E): -2.048 0.023 0.479 -0.294 -0.522 -0.082 RESID 133 (D): -3.102 -0.028 -1.381 0.294 1.402 0.072 RESID 134 (F): -2.549 0.247 0.406 0.321 0.399 0.231 RESID 135 (R): -0.983 -0.193 -0.966 0.243 0.355 0.399 RESID 136 (R): -3.916 -0.191 0.471 0.438 0.189 -0.900 RESID 137 (K): -1.647 -0.141 -0.971 0.891 -0.013 -0.293 RESID 138 (L): -1.854 -0.312 0.532 -0.030 0.890 -0.163 RESID 139 (L): -1.427 0.061 -1.054 -0.987 -0.144 -0.443 RESID 140 (K): 1.887 0.064 -1.300 -0.130 0.157 -0.191 DATA CS_STAT_INFO N RMS: 3.561 ppm Count: 114 Average Difference: 1.003 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 139 Average Difference: 0.030 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 110 Average Difference: 0.367 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 135 Average Difference: -0.187 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 130 Average Difference: -0.111 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 114 Average Difference: 0.019 +/- 0.529 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.805 -0.005 RESID 4 (M): CA 55.350 55.350 55.680 -0.330 RESID 4 (M): CB 32.880 32.880 33.001 -0.120 RESID 5 (A): N 125.230 125.230 121.665 3.565 RESID 5 (A): HA 4.350 4.350 4.185 0.165 RESID 5 (A): CA 52.430 52.430 53.720 -1.290 RESID 5 (A): CB 19.370 19.370 19.239 0.131 RESID 5 (A): H 8.320 8.320 8.246 0.074 RESID 6 (S): HA 4.490 4.490 4.471 0.019 RESID 6 (S): CA 58.200 58.200 57.183 1.017 RESID 6 (S): CB 63.700 63.700 63.222 0.478 RESID 7 (S): HA 4.530 4.530 4.310 0.220 RESID 7 (S): CA 58.200 58.200 57.668 0.532 RESID 7 (S): CB 63.700 63.700 62.978 0.722 RESID 8 (C): HA 4.610 4.610 4.664 -0.054 RESID 8 (C): C 173.500 173.500 172.460 1.040 RESID 8 (C): CA 58.340 58.340 58.236 0.104 RESID 8 (C): CB 28.490 28.490 30.415 -1.925 RESID 9 (A): N 124.700 124.700 131.811 -7.111 RESID 9 (A): HA 4.790 4.790 5.226 -0.436 RESID 9 (A): C 177.400 177.400 176.363 1.037 RESID 9 (A): CA 52.070 52.070 50.391 1.679 RESID 9 (A): CB 20.629 20.629 20.663 -0.034 RESID 9 (A): H 7.960 7.960 8.442 -0.482 RESID 10 (V): N 120.124 120.124 124.748 -4.624 RESID 10 (V): HA 4.290 4.290 4.234 0.056 RESID 10 (V): C 173.900 173.900 174.872 -0.972 RESID 10 (V): CA 61.550 61.550 61.442 0.108 RESID 10 (V): CB 34.900 34.900 32.816 2.084 RESID 10 (V): H 8.424 8.424 8.418 0.006 RESID 11 (Q): N 125.818 125.818 125.751 0.067 RESID 11 (Q): HA 5.560 5.560 5.432 0.128 RESID 11 (Q): C 175.400 175.400 174.865 0.535 RESID 11 (Q): CA 54.123 54.123 53.736 0.387 RESID 11 (Q): CB 32.029 32.029 31.236 0.792 RESID 11 (Q): H 8.636 8.636 8.486 0.150 RESID 12 (V): N 119.106 119.106 117.920 1.186 RESID 12 (V): HA 4.630 4.630 4.356 0.274 RESID 12 (V): C 173.800 173.800 174.938 -1.138 RESID 12 (V): CA 59.800 59.800 59.575 0.225 RESID 12 (V): CB 35.711 35.711 33.295 2.416 RESID 12 (V): H 8.827 8.827 8.554 0.273 RESID 13 (K): N 121.700 121.700 126.020 -4.320 RESID 13 (K): HA 5.200 5.200 5.296 -0.096 RESID 13 (K): C 175.030 175.030 175.842 -0.812 RESID 13 (K): CA 55.430 55.430 55.165 0.265 RESID 13 (K): CB 35.920 35.920 33.807 2.113 RESID 13 (K): H 8.234 8.234 8.573 -0.339 RESID 14 (L): N 119.100 119.100 125.169 -6.069 RESID 14 (L): HA 4.950 4.950 5.272 -0.322 RESID 14 (L): C 175.110 175.110 175.611 -0.501 RESID 14 (L): CA 53.357 53.357 53.459 -0.102 RESID 14 (L): CB 46.921 46.921 45.415 1.506 RESID 14 (L): H 8.840 8.840 8.623 0.217 RESID 15 (E): N 120.978 120.978 123.669 -2.691 RESID 15 (E): HA 4.990 4.990 5.307 -0.317 RESID 15 (E): C 173.800 173.800 175.015 -1.215 RESID 15 (E): CA 55.428 55.428 54.446 0.982 RESID 15 (E): CB 31.826 31.826 32.856 -1.030 RESID 15 (E): H 9.181 9.181 9.421 -0.240 RESID 16 (L): N 124.438 124.438 126.366 -1.928 RESID 16 (L): HA 5.110 5.110 5.354 -0.244 RESID 16 (L): C 174.700 174.700 176.333 -1.633 RESID 16 (L): CA 53.076 53.076 52.764 0.312 RESID 16 (L): CB 44.892 44.892 42.432 2.460 RESID 16 (L): H 8.891 8.891 8.746 0.145 RESID 17 (G): N 108.067 108.067 108.342 -0.275 RESID 17 (G): C 170.350 170.350 172.359 -2.009 RESID 17 (G): CA 46.984 46.984 45.377 1.607 RESID 17 (G): H 7.227 7.227 8.479 -1.252 RESID 18 (H): N 111.200 111.200 118.607 -7.407 RESID 18 (H): HA 5.620 5.620 5.725 -0.105 RESID 18 (H): C 172.400 172.400 172.606 -0.206 RESID 18 (H): CA 54.940 54.940 55.926 -0.986 RESID 18 (H): CB 34.160 34.160 32.646 1.514 RESID 18 (H): H 8.150 8.150 8.967 -0.817 RESID 19 (R): N 117.800 117.800 121.447 -3.647 RESID 19 (R): HA 5.100 5.100 4.900 0.200 RESID 19 (R): C 175.800 175.800 174.125 1.675 RESID 19 (R): CA 53.500 53.500 53.925 -0.425 RESID 19 (R): CB 34.650 34.650 35.232 -0.582 RESID 19 (R): H 9.010 9.010 8.924 0.086 RESID 20 (A): N 120.390 120.390 121.505 -1.115 RESID 20 (A): HA 5.530 5.530 5.514 0.016 RESID 20 (A): C 175.800 175.800 175.062 0.738 RESID 20 (A): CA 52.190 52.190 50.975 1.215 RESID 20 (A): CB 23.750 23.750 23.100 0.650 RESID 20 (A): H 8.070 8.070 8.397 -0.327 RESID 21 (Q): N 121.790 121.790 120.932 0.858 RESID 21 (Q): HA 5.230 5.230 5.050 0.180 RESID 21 (Q): CA 54.330 54.330 54.570 -0.240 RESID 21 (Q): CB 32.900 32.900 32.947 -0.047 RESID 21 (Q): H 9.240 9.240 9.232 0.008 RESID 22 (V): HA 3.630 3.630 4.314 -0.684 RESID 22 (V): C 176.500 176.500 175.257 1.243 RESID 22 (V): CA 63.030 63.030 59.997 3.033 RESID 22 (V): CB 31.600 31.600 33.952 -2.352 RESID 23 (R): N 127.840 127.840 127.030 0.810 RESID 23 (R): HA 4.130 4.130 4.566 -0.436 RESID 23 (R): CA 56.600 56.600 55.222 1.378 RESID 23 (R): CB 32.150 32.150 30.857 1.293 RESID 23 (R): H 8.720 8.720 8.325 0.395 RESID 24 (K): HA 4.040 4.040 4.121 -0.081 RESID 24 (K): C 176.960 176.960 176.251 0.709 RESID 24 (K): CA 58.800 58.800 58.014 0.786 RESID 24 (K): CB 32.060 32.060 32.592 -0.532 RESID 25 (K): N 115.870 115.870 118.639 -2.769 RESID 25 (K): HA 4.830 4.830 4.679 0.151 RESID 25 (K): CA 52.960 52.960 52.919 0.041 RESID 25 (K): CB 35.080 35.080 33.667 1.413 RESID 25 (K): H 7.720 7.720 7.558 0.162 RESID 26 (P): HA 4.830 4.830 4.691 0.139 RESID 26 (P): C 177.400 177.400 176.832 0.568 RESID 26 (P): CA 62.650 62.650 62.635 0.015 RESID 26 (P): CB 32.390 32.390 32.569 -0.179 RESID 27 (T): N 111.270 111.270 114.720 -3.450 RESID 27 (T): HA 4.530 4.530 4.239 0.291 RESID 27 (T): C 177.300 177.300 176.930 0.370 RESID 27 (T): CA 61.300 61.300 61.036 0.264 RESID 27 (T): CB 71.460 71.460 70.038 1.422 RESID 27 (T): H 8.380 8.380 8.064 0.316 RESID 28 (V): N 121.170 121.170 122.946 -1.776 RESID 28 (V): HA 3.883 3.883 3.814 0.069 RESID 28 (V): C 177.030 177.030 176.030 1.000 RESID 28 (V): CA 65.200 65.200 65.063 0.137 RESID 28 (V): CB 31.400 31.400 31.669 -0.269 RESID 28 (V): H 8.910 8.910 8.562 0.348 RESID 29 (E): N 116.800 116.800 116.718 0.082 RESID 29 (E): HA 3.920 3.920 4.124 -0.204 RESID 29 (E): C 176.200 176.200 175.850 0.350 RESID 29 (E): CA 57.250 57.250 55.398 1.852 RESID 29 (E): CB 28.170 28.170 29.414 -1.244 RESID 29 (E): H 7.990 7.990 7.844 0.146 RESID 30 (G): N 105.500 105.500 107.793 -2.293 RESID 30 (G): C 174.900 174.900 173.825 1.075 RESID 30 (G): CA 44.460 44.460 45.218 -0.758 RESID 30 (G): H 7.950 7.950 7.821 0.129 RESID 31 (F): N 119.300 119.300 118.676 0.624 RESID 31 (F): HA 4.760 4.760 4.955 -0.195 RESID 31 (F): C 176.400 176.400 175.848 0.552 RESID 31 (F): CA 55.900 55.900 54.436 1.464 RESID 31 (F): CB 35.500 35.500 39.553 -4.053 RESID 31 (F): H 7.520 7.520 7.352 0.168 RESID 32 (T): N 112.300 112.300 115.997 -3.697 RESID 32 (T): HA 4.330 4.330 4.451 -0.121 RESID 32 (T): C 175.200 175.200 174.400 0.800 RESID 32 (T): CA 62.780 62.780 62.727 0.053 RESID 32 (T): CB 70.350 70.350 70.040 0.310 RESID 32 (T): H 7.770 7.770 9.148 -1.378 RESID 33 (H): N 121.900 121.900 121.444 0.456 RESID 33 (H): HA 5.500 5.500 5.039 0.461 RESID 33 (H): C 173.880 173.880 173.494 0.386 RESID 33 (H): CA 56.780 56.780 56.756 0.024 RESID 33 (H): CB 35.640 35.640 32.459 3.181 RESID 33 (H): H 9.110 9.110 8.863 0.247 RESID 34 (D): N 120.300 120.300 123.308 -3.008 RESID 34 (D): HA 5.400 5.400 5.511 -0.111 RESID 34 (D): C 175.100 175.100 175.308 -0.208 RESID 34 (D): CA 53.310 53.310 53.594 -0.284 RESID 34 (D): CB 43.100 43.100 43.530 -0.430 RESID 34 (D): H 8.810 8.810 9.118 -0.308 RESID 35 (W): N 119.800 119.800 119.411 0.389 RESID 35 (W): HA 5.730 5.730 5.465 0.265 RESID 35 (W): C 174.900 174.900 173.311 1.589 RESID 35 (W): CA 54.900 54.900 55.268 -0.368 RESID 35 (W): CB 35.070 35.070 33.109 1.961 RESID 35 (W): H 9.250 9.250 8.826 0.424 RESID 36 (M): N 120.980 120.980 121.326 -0.346 RESID 36 (M): HA 5.750 5.750 5.991 -0.241 RESID 36 (M): C 173.700 173.700 174.280 -0.580 RESID 36 (M): CA 54.830 54.830 54.259 0.571 RESID 36 (M): CB 35.220 35.220 36.895 -1.675 RESID 36 (M): H 9.080 9.080 8.905 0.175 RESID 37 (V): N 126.220 126.220 120.474 5.746 RESID 37 (V): HA 5.310 5.310 5.145 0.165 RESID 37 (V): C 172.300 172.300 174.315 -2.015 RESID 37 (V): CA 58.540 58.540 59.723 -1.183 RESID 37 (V): CB 35.070 35.070 33.831 1.239 RESID 37 (V): H 9.080 9.080 8.676 0.404 RESID 38 (F): N 120.640 120.640 122.035 -1.395 RESID 38 (F): HA 5.970 5.970 5.324 0.646 RESID 38 (F): C 172.960 172.960 174.984 -2.024 RESID 38 (F): CA 56.130 56.130 56.802 -0.672 RESID 38 (F): CB 43.000 43.000 43.545 -0.545 RESID 38 (F): H 8.320 8.320 9.022 -0.702 RESID 39 (V): N 116.500 116.500 121.075 -4.575 RESID 39 (V): HA 5.010 5.010 5.691 -0.681 RESID 39 (V): C 174.700 174.700 174.401 0.299 RESID 39 (V): CA 61.640 61.640 59.978 1.662 RESID 39 (V): CB 35.400 35.400 33.708 1.692 RESID 39 (V): H 8.580 8.580 9.349 -0.769 RESID 40 (R): N 124.100 124.100 123.916 0.184 RESID 40 (R): HA 5.080 5.080 5.021 0.059 RESID 40 (R): C 173.800 173.800 174.285 -0.485 RESID 40 (R): CA 54.930 54.930 55.721 -0.791 RESID 40 (R): CB 33.580 33.580 32.605 0.975 RESID 40 (R): H 9.880 9.880 8.654 1.226 RESID 41 (G): N 107.640 107.640 106.590 1.050 RESID 41 (G): CA 43.970 43.970 42.589 1.381 RESID 41 (G): H 8.910 8.910 8.615 0.295 RESID 42 (P): HA 4.490 4.490 4.342 0.148 RESID 42 (P): C 177.300 177.300 176.731 0.569 RESID 42 (P): CA 62.440 62.440 62.681 -0.242 RESID 42 (P): CB 32.110 32.110 32.344 -0.234 RESID 43 (E): N 121.050 121.050 123.549 -2.499 RESID 43 (E): HA 3.790 3.790 3.911 -0.121 RESID 43 (E): C 176.110 176.110 176.373 -0.263 RESID 43 (E): CA 57.850 57.850 58.541 -0.691 RESID 43 (E): CB 27.850 27.850 28.742 -0.892 RESID 43 (E): H 9.060 9.060 8.770 0.290 RESID 44 (H): N 114.100 114.100 116.382 -2.282 RESID 44 (H): HA 4.351 4.351 4.314 0.037 RESID 44 (H): C 175.170 175.170 175.131 0.039 RESID 44 (H): CA 57.650 57.650 57.270 0.380 RESID 44 (H): CB 28.370 28.370 29.286 -0.916 RESID 44 (H): H 8.420 8.420 8.615 -0.195 RESID 45 (S): N 115.540 115.540 117.129 -1.589 RESID 45 (S): HA 4.560 4.560 4.832 -0.272 RESID 45 (S): C 173.700 173.700 174.004 -0.304 RESID 45 (S): CA 58.710 58.710 58.505 0.205 RESID 45 (S): CB 65.040 65.040 63.547 1.493 RESID 45 (S): H 7.870 7.870 8.323 -0.453 RESID 46 (N): N 123.900 123.900 124.835 -0.935 RESID 46 (N): HA 5.120 5.120 4.991 0.129 RESID 46 (N): C 176.300 176.300 175.575 0.725 RESID 46 (N): CA 52.690 52.690 52.966 -0.276 RESID 46 (N): CB 38.730 38.730 40.006 -1.276 RESID 46 (N): H 9.480 9.480 8.803 0.677 RESID 47 (I): N 115.240 115.240 121.459 -6.219 RESID 47 (I): HA 3.940 3.940 3.282 0.658 RESID 47 (I): C 176.000 176.000 176.712 -0.712 RESID 47 (I): CA 63.200 63.200 63.394 -0.194 RESID 47 (I): CB 36.700 36.700 37.802 -1.102 RESID 47 (I): H 8.170 8.170 8.657 -0.487 RESID 48 (Q): N 123.200 123.200 119.736 3.464 RESID 48 (Q): HA 4.280 4.280 4.136 0.144 RESID 48 (Q): C 175.670 175.670 176.269 -0.599 RESID 48 (Q): CA 57.900 57.900 58.023 -0.123 RESID 48 (Q): CB 26.990 26.990 27.803 -0.813 RESID 48 (Q): H 8.850 8.850 8.566 0.284 RESID 49 (H): N 115.400 115.400 116.018 -0.618 RESID 49 (H): HA 4.570 4.570 4.415 0.155 RESID 49 (H): C 176.380 176.380 177.127 -0.747 RESID 49 (H): CA 58.750 58.750 58.718 0.032 RESID 49 (H): CB 31.620 31.620 30.990 0.630 RESID 49 (H): H 7.400 7.400 7.493 -0.093 RESID 50 (F): N 109.800 109.800 113.431 -3.631 RESID 50 (F): HA 5.230 5.230 4.925 0.305 RESID 50 (F): C 173.800 173.800 174.285 -0.485 RESID 50 (F): CA 56.660 56.660 56.758 -0.098 RESID 50 (F): CB 41.000 41.000 39.585 1.415 RESID 50 (F): H 7.570 7.570 7.540 0.030 RESID 51 (V): N 127.810 127.810 120.593 7.217 RESID 51 (V): HA 4.370 4.370 4.874 -0.504 RESID 51 (V): C 174.500 174.500 174.533 -0.033 RESID 51 (V): CA 63.000 63.000 61.432 1.568 RESID 51 (V): CB 33.280 33.280 34.844 -1.564 RESID 51 (V): H 7.810 7.810 8.006 -0.196 RESID 52 (E): N 130.700 130.700 127.858 2.842 RESID 52 (E): HA 3.980 3.980 4.469 -0.489 RESID 52 (E): C 175.400 175.400 175.619 -0.219 RESID 52 (E): CA 58.100 58.100 57.432 0.668 RESID 52 (E): CB 31.580 31.580 32.026 -0.446 RESID 52 (E): H 9.380 9.380 8.937 0.443 RESID 53 (K): N 109.200 109.200 113.896 -4.696 RESID 53 (K): HA 4.800 4.800 5.077 -0.277 RESID 53 (K): C 172.300 172.300 174.656 -2.356 RESID 53 (K): CA 54.840 54.840 54.335 0.505 RESID 53 (K): CB 34.250 34.250 36.217 -1.967 RESID 53 (K): H 7.190 7.190 7.407 -0.217 RESID 54 (V): N 120.380 120.380 117.884 2.496 RESID 54 (V): HA 4.770 4.770 4.653 0.117 RESID 54 (V): C 173.600 173.600 174.015 -0.415 RESID 54 (V): CA 61.040 61.040 61.408 -0.368 RESID 54 (V): CB 34.700 34.700 36.562 -1.862 RESID 54 (V): H 8.450 8.450 8.222 0.228 RESID 55 (V): N 126.920 126.920 122.887 4.033 RESID 55 (V): HA 4.700 4.700 5.138 -0.438 RESID 55 (V): C 173.800 173.800 173.865 -0.065 RESID 55 (V): CA 60.870 60.870 60.849 0.021 RESID 55 (V): CB 34.100 34.100 36.987 -2.887 RESID 55 (V): H 9.260 9.260 9.185 0.075 RESID 56 (F): N 126.130 126.130 123.889 2.241 RESID 56 (F): HA 4.690 4.690 5.060 -0.370 RESID 56 (F): C 174.000 174.000 174.359 -0.359 RESID 56 (F): CA 56.580 56.580 56.646 -0.066 RESID 56 (F): CB 40.890 40.890 42.748 -1.858 RESID 56 (F): H 9.290 9.290 9.177 0.113 RESID 57 (H): N 124.180 124.180 123.842 0.338 RESID 57 (H): HA 4.800 4.800 5.018 -0.218 RESID 57 (H): C 174.700 174.700 174.876 -0.176 RESID 57 (H): CA 55.320 55.320 55.056 0.264 RESID 57 (H): CB 30.100 30.100 29.124 0.976 RESID 57 (H): H 8.690 8.690 8.621 0.069 RESID 58 (L): N 122.050 122.050 122.851 -0.801 RESID 58 (L): HA 4.240 4.240 4.406 -0.166 RESID 58 (L): C 174.400 174.400 176.915 -2.515 RESID 58 (L): CA 55.410 55.410 54.678 0.732 RESID 58 (L): CB 41.160 41.160 42.505 -1.345 RESID 58 (L): H 9.050 9.050 8.232 0.818 RESID 59 (H): N 118.510 118.510 118.986 -0.476 RESID 59 (H): C 175.300 175.300 176.775 -1.475 RESID 59 (H): CA 59.110 59.110 55.559 3.551 RESID 59 (H): CB 30.930 30.930 31.279 -0.349 RESID 59 (H): H 5.160 5.160 7.836 -2.676 RESID 60 (E): N 122.190 122.190 125.694 -3.504 RESID 60 (E): HA 3.960 3.960 4.013 -0.053 RESID 60 (E): C 175.130 175.130 177.139 -2.009 RESID 60 (E): CA 59.010 59.010 59.308 -0.298 RESID 60 (E): CB 28.820 28.820 28.653 0.167 RESID 60 (E): H 7.960 7.960 8.579 -0.619 RESID 61 (S): N 116.940 116.940 112.871 4.069 RESID 61 (S): HA 4.200 4.200 4.309 -0.109 RESID 61 (S): CA 60.010 60.010 58.997 1.013 RESID 61 (S): CB 63.140 63.140 63.581 -0.442 RESID 61 (S): H 8.540 8.540 7.892 0.648 RESID 62 (F): N 123.700 123.700 121.992 1.708 RESID 62 (F): HA 4.550 4.550 4.534 0.016 RESID 62 (F): CA 57.940 57.940 56.313 1.627 RESID 62 (F): CB 38.400 38.400 38.657 -0.257 RESID 62 (F): H 8.640 8.640 8.111 0.529 RESID 63 (P): HA 4.410 4.410 4.460 -0.050 RESID 63 (P): C 176.400 176.400 176.318 0.082 RESID 63 (P): CA 62.600 62.600 63.401 -0.801 RESID 63 (P): CB 31.860 31.860 31.829 0.031 RESID 64 (R): N 116.840 116.840 120.856 -4.016 RESID 64 (R): HA 4.100 4.100 4.062 0.038 RESID 64 (R): CA 55.610 55.610 56.184 -0.574 RESID 64 (R): CB 28.830 28.830 28.355 0.475 RESID 64 (R): H 8.890 8.890 8.725 0.165 RESID 65 (P): HA 3.990 3.990 4.342 -0.352 RESID 65 (P): C 175.800 175.800 177.180 -1.380 RESID 65 (P): CA 65.810 65.810 64.095 1.715 RESID 65 (P): CB 31.880 31.880 31.905 -0.025 RESID 66 (K): N 119.035 119.035 119.960 -0.925 RESID 66 (K): HA 4.610 4.610 5.064 -0.454 RESID 66 (K): C 175.400 175.400 175.864 -0.464 RESID 66 (K): CA 55.453 55.453 55.435 0.018 RESID 66 (K): CB 31.730 31.730 32.249 -0.519 RESID 66 (K): H 7.630 7.630 7.837 -0.207 RESID 67 (R): N 127.394 127.394 127.663 -0.269 RESID 67 (R): HA 4.740 4.740 4.644 0.096 RESID 67 (R): C 174.500 174.500 174.769 -0.269 RESID 67 (R): CA 52.800 52.800 52.411 0.389 RESID 67 (R): CB 29.714 29.714 31.480 -1.766 RESID 67 (R): H 8.855 8.855 8.737 0.118 RESID 68 (V): N 124.388 124.388 119.548 4.840 RESID 68 (V): HA 4.580 4.580 5.133 -0.553 RESID 68 (V): C 176.850 176.850 175.459 1.391 RESID 68 (V): CA 62.073 62.073 59.702 2.371 RESID 68 (V): CB 33.604 33.604 33.858 -0.254 RESID 68 (V): H 8.681 8.681 8.421 0.260 RESID 69 (C): N 127.080 127.080 125.596 1.484 RESID 69 (C): HA 5.070 5.070 4.754 0.316 RESID 69 (C): CA 58.346 58.346 57.629 0.717 RESID 69 (C): CB 30.770 30.770 29.152 1.618 RESID 69 (C): H 9.455 9.455 8.976 0.479 RESID 70 (K): N 125.480 125.480 122.908 2.572 RESID 70 (K): HA 4.490 4.490 4.508 -0.018 RESID 70 (K): C 174.300 174.300 175.624 -1.324 RESID 70 (K): CA 57.760 57.760 56.526 1.234 RESID 70 (K): CB 33.170 33.170 33.103 0.067 RESID 70 (K): H 9.050 9.050 8.671 0.379 RESID 71 (D): N 116.940 116.940 120.098 -3.158 RESID 71 (D): HA 5.100 5.100 4.889 0.211 RESID 71 (D): CA 51.080 51.080 51.857 -0.777 RESID 71 (D): CB 43.380 43.380 40.883 2.497 RESID 71 (D): H 7.620 7.620 7.494 0.126 RESID 72 (P): HA 3.260 3.260 4.141 -0.881 RESID 72 (P): CA 60.650 60.650 62.800 -2.150 RESID 72 (P): CB 30.040 30.040 30.867 -0.827 RESID 73 (P): HA 4.100 4.100 4.184 -0.084 RESID 73 (P): C 174.700 174.700 176.293 -1.593 RESID 73 (P): CA 61.690 61.690 64.276 -2.586 RESID 73 (P): CB 34.040 34.040 31.110 2.929 RESID 74 (Y): N 125.400 125.400 125.126 0.274 RESID 74 (Y): HA 4.850 4.850 4.533 0.317 RESID 74 (Y): C 172.900 172.900 175.288 -2.388 RESID 74 (Y): CA 55.670 55.670 58.218 -2.548 RESID 74 (Y): CB 35.400 35.400 38.722 -3.322 RESID 74 (Y): H 8.960 8.960 8.342 0.618 RESID 75 (K): N 121.400 121.400 119.964 1.436 RESID 75 (K): HA 5.590 5.590 5.099 0.491 RESID 75 (K): C 173.800 173.800 174.548 -0.748 RESID 75 (K): CA 54.650 54.650 54.665 -0.015 RESID 75 (K): CB 35.890 35.890 36.749 -0.859 RESID 75 (K): H 7.670 7.670 7.948 -0.278 RESID 76 (V): N 119.800 119.800 121.554 -1.754 RESID 76 (V): HA 3.890 3.890 4.131 -0.241 RESID 76 (V): C 173.900 173.900 174.450 -0.550 RESID 76 (V): CA 61.730 61.730 60.289 1.441 RESID 76 (V): CB 35.540 35.540 34.755 0.785 RESID 76 (V): H 8.180 8.180 7.811 0.369 RESID 77 (E): N 126.190 126.190 128.042 -1.852 RESID 77 (E): HA 4.950 4.950 4.929 0.021 RESID 77 (E): C 174.700 174.700 175.434 -0.734 RESID 77 (E): CA 54.940 54.940 55.272 -0.332 RESID 77 (E): CB 31.550 31.550 31.049 0.501 RESID 77 (E): H 8.270 8.270 8.673 -0.403 RESID 78 (E): N 126.180 126.180 123.416 2.764 RESID 78 (E): HA 4.450 4.450 4.576 -0.126 RESID 78 (E): C 175.400 175.400 173.998 1.402 RESID 78 (E): CA 54.042 54.042 54.011 0.031 RESID 78 (E): CB 37.100 37.100 33.999 3.101 RESID 78 (E): H 7.870 7.870 8.468 -0.598 RESID 79 (S): N 112.109 112.109 113.271 -1.162 RESID 79 (S): HA 5.560 5.560 5.397 0.163 RESID 79 (S): C 172.490 172.490 173.051 -0.561 RESID 79 (S): CA 57.754 57.754 56.725 1.029 RESID 79 (S): CB 65.861 65.861 65.303 0.558 RESID 79 (S): H 7.714 7.714 8.337 -0.623 RESID 80 (G): N 106.048 106.048 111.225 -5.177 RESID 80 (G): C 172.630 172.630 171.852 0.778 RESID 80 (G): CA 46.570 46.570 45.665 0.905 RESID 80 (G): H 8.828 8.828 8.983 -0.155 RESID 81 (Y): N 115.280 115.280 114.221 1.059 RESID 81 (Y): HA 5.680 5.680 5.320 0.360 RESID 81 (Y): C 174.100 174.100 174.154 -0.054 RESID 81 (Y): CA 55.500 55.500 57.067 -1.567 RESID 81 (Y): CB 41.340 41.340 39.464 1.876 RESID 81 (Y): H 8.770 8.770 8.161 0.609 RESID 82 (A): N 122.350 122.350 122.454 -0.104 RESID 82 (A): HA 4.400 4.400 4.522 -0.122 RESID 82 (A): CA 52.040 52.040 51.740 0.300 RESID 82 (A): CB 22.400 22.400 21.041 1.359 RESID 82 (A): H 7.160 7.160 7.373 -0.213 RESID 83 (G): N 107.100 107.100 106.650 0.450 RESID 83 (G): C 172.500 172.500 173.621 -1.121 RESID 83 (G): CA 44.610 44.610 44.105 0.505 RESID 83 (G): H 8.220 8.220 8.252 -0.032 RESID 84 (F): N 111.660 111.660 116.104 -4.444 RESID 84 (F): HA 4.690 4.690 4.565 0.125 RESID 84 (F): C 172.460 172.460 173.479 -1.019 RESID 84 (F): CA 56.500 56.500 56.573 -0.073 RESID 84 (F): CB 38.580 38.580 39.661 -1.081 RESID 84 (F): H 7.700 7.700 8.334 -0.634 RESID 85 (I): N 117.810 117.810 121.921 -4.111 RESID 85 (I): HA 4.310 4.310 4.071 0.239 RESID 85 (I): CA 59.340 59.340 60.770 -1.431 RESID 85 (I): CB 35.260 35.260 36.957 -1.697 RESID 85 (I): H 8.340 8.340 8.437 -0.097 RESID 86 (L): N 108.130 108.130 129.217 -21.087 RESID 86 (L): HA 4.980 4.980 4.970 0.010 RESID 86 (L): CA 53.200 53.200 50.787 2.413 RESID 86 (L): CB 45.300 45.300 45.425 -0.125 RESID 86 (L): H 9.900 9.900 8.796 1.103 RESID 87 (P): HA 5.100 5.100 4.476 0.624 RESID 87 (P): C 175.340 175.340 175.874 -0.534 RESID 87 (P): CA 63.110 63.110 63.091 0.019 RESID 87 (P): CB 31.560 31.560 30.550 1.010 RESID 88 (I): N 126.000 126.000 125.825 0.175 RESID 88 (I): HA 4.790 4.790 4.220 0.570 RESID 88 (I): C 176.100 176.100 175.150 0.950 RESID 88 (I): CA 60.560 60.560 60.382 0.178 RESID 88 (I): CB 42.000 42.000 40.097 1.903 RESID 88 (I): H 9.380 9.380 8.544 0.836 RESID 89 (E): N 123.900 123.900 124.437 -0.537 RESID 89 (E): HA 5.200 5.200 5.319 -0.119 RESID 89 (E): C 173.800 173.800 175.451 -1.651 RESID 89 (E): CA 53.970 53.970 54.468 -0.498 RESID 89 (E): CB 34.380 34.380 33.712 0.668 RESID 89 (E): H 9.320 9.320 8.982 0.338 RESID 90 (V): N 123.980 123.980 122.677 1.303 RESID 90 (V): HA 4.160 4.160 4.196 -0.036 RESID 90 (V): C 174.800 174.800 174.376 0.424 RESID 90 (V): CA 61.990 61.990 61.112 0.878 RESID 90 (V): CB 32.490 32.490 33.648 -1.158 RESID 90 (V): H 8.630 8.630 8.586 0.044 RESID 91 (Y): N 124.230 124.230 125.668 -1.438 RESID 91 (Y): HA 4.660 4.660 4.737 -0.077 RESID 91 (Y): C 176.800 176.800 175.634 1.166 RESID 91 (Y): CA 56.700 56.700 56.775 -0.075 RESID 91 (Y): CB 40.240 40.240 39.362 0.878 RESID 91 (Y): H 8.640 8.640 9.091 -0.451 RESID 92 (F): N 121.200 121.200 122.346 -1.146 RESID 92 (F): HA 5.660 5.660 5.263 0.397 RESID 92 (F): CA 56.510 56.510 54.948 1.562 RESID 92 (F): CB 42.700 42.700 41.890 0.810 RESID 92 (F): H 8.750 8.750 9.098 -0.348 RESID 93 (K): N 123.450 123.450 123.552 -0.102 RESID 93 (K): HA 4.600 4.600 4.630 -0.030 RESID 93 (K): C 174.200 174.200 175.044 -0.844 RESID 93 (K): CA 55.180 55.180 55.868 -0.688 RESID 93 (K): CB 31.680 31.680 32.038 -0.358 RESID 93 (K): H 8.560 8.560 8.936 -0.376 RESID 94 (N): N 118.800 118.800 121.373 -2.573 RESID 94 (N): HA 4.440 4.440 4.757 -0.317 RESID 94 (N): CA 51.210 51.210 52.301 -1.091 RESID 94 (N): CB 39.800 39.800 40.100 -0.300 RESID 94 (N): H 7.820 7.820 7.946 -0.126 RESID 95 (K): HA 4.330 4.330 4.436 -0.106 RESID 95 (K): C 175.800 175.800 176.018 -0.218 RESID 95 (K): CA 56.210 56.210 55.974 0.236 RESID 95 (K): CB 33.010 33.010 33.306 -0.296 RESID 96 (E): N 118.330 118.330 120.354 -2.024 RESID 96 (E): HA 4.510 4.510 4.384 0.126 RESID 96 (E): C 173.200 173.200 176.148 -2.948 RESID 96 (E): CA 54.100 54.100 55.171 -1.071 RESID 96 (E): CB 31.470 31.470 29.256 2.214 RESID 96 (E): H 7.120 7.120 7.573 -0.453 RESID 97 (E): N 115.630 115.630 119.916 -4.286 RESID 97 (E): HA 4.430 4.430 4.206 0.224 RESID 97 (E): CA 54.860 54.860 56.163 -1.302 RESID 97 (E): CB 29.270 29.270 28.856 0.414 RESID 97 (E): H 8.060 8.060 8.404 -0.344 RESID 98 (P): HA 5.000 5.000 4.207 0.793 RESID 98 (P): C 175.900 175.900 176.680 -0.780 RESID 98 (P): CA 62.160 62.160 64.088 -1.928 RESID 98 (P): CB 34.000 34.000 31.787 2.213 RESID 99 (R): N 122.800 122.800 119.533 3.267 RESID 99 (R): HA 4.630 4.630 4.552 0.078 RESID 99 (R): C 175.800 175.800 175.635 0.165 RESID 99 (R): CA 56.490 56.490 56.233 0.257 RESID 99 (R): CB 30.410 30.410 30.664 -0.254 RESID 99 (R): H 8.602 8.602 8.578 0.024 RESID 100 (K): N 113.220 113.220 117.123 -3.903 RESID 100 (K): HA 4.940 4.940 4.786 0.154 RESID 100 (K): C 174.100 174.100 174.503 -0.403 RESID 100 (K): CA 53.910 53.910 54.136 -0.226 RESID 100 (K): CB 34.720 34.720 35.830 -1.109 RESID 100 (K): H 7.650 7.650 7.313 0.337 RESID 101 (V): N 116.230 116.230 121.475 -5.245 RESID 101 (V): HA 4.270 4.270 4.167 0.103 RESID 101 (V): C 171.600 171.600 173.591 -1.991 RESID 101 (V): CA 60.260 60.260 59.197 1.063 RESID 101 (V): CB 35.180 35.180 35.340 -0.161 RESID 101 (V): H 8.120 8.120 8.308 -0.188 RESID 102 (R): N 124.980 124.980 127.472 -2.492 RESID 102 (R): HA 5.160 5.160 4.870 0.290 RESID 102 (R): C 174.340 174.340 175.174 -0.834 RESID 102 (R): CA 53.750 53.750 54.671 -0.921 RESID 102 (R): CB 33.350 33.350 31.863 1.487 RESID 102 (R): H 7.930 7.930 8.253 -0.323 RESID 103 (F): N 124.590 124.590 126.444 -1.854 RESID 103 (F): HA 4.792 4.792 4.771 0.021 RESID 103 (F): C 174.280 174.280 175.083 -0.803 RESID 103 (F): CA 55.980 55.980 54.443 1.537 RESID 103 (F): CB 42.250 42.250 39.945 2.305 RESID 103 (F): H 9.390 9.390 9.077 0.313 RESID 104 (D): N 124.700 124.700 124.690 0.010 RESID 104 (D): HA 4.799 4.799 4.606 0.193 RESID 104 (D): C 174.500 174.500 175.015 -0.515 RESID 104 (D): CA 54.390 54.390 53.721 0.669 RESID 104 (D): CB 40.230 40.230 39.230 1.000 RESID 104 (D): H 9.010 9.010 8.852 0.158 RESID 105 (Y): N 129.840 129.840 123.555 6.285 RESID 105 (Y): HA 4.100 4.100 4.486 -0.386 RESID 105 (Y): C 173.100 173.100 173.943 -0.843 RESID 105 (Y): CA 58.680 58.680 57.938 0.742 RESID 105 (Y): CB 41.850 41.850 40.792 1.058 RESID 105 (Y): H 8.140 8.140 8.164 -0.024 RESID 106 (D): N 126.800 126.800 127.628 -0.828 RESID 106 (D): HA 4.220 4.220 4.341 -0.121 RESID 106 (D): C 172.900 172.900 174.430 -1.530 RESID 106 (D): CA 53.510 53.510 53.746 -0.236 RESID 106 (D): CB 39.500 39.500 41.276 -1.776 RESID 106 (D): H 7.730 7.730 8.234 -0.504 RESID 107 (L): N 132.150 132.150 127.650 4.500 RESID 107 (L): HA 2.840 2.840 3.608 -0.768 RESID 107 (L): C 172.100 172.100 174.896 -2.796 RESID 107 (L): CA 53.700 53.700 53.862 -0.162 RESID 107 (L): CB 39.240 39.240 41.972 -2.732 RESID 107 (L): H 7.770 7.770 7.777 -0.007 RESID 108 (F): N 118.960 118.960 121.807 -2.847 RESID 108 (F): HA 4.690 4.690 4.911 -0.221 RESID 108 (F): C 174.300 174.300 173.367 0.933 RESID 108 (F): CA 54.690 54.690 55.444 -0.754 RESID 108 (F): CB 40.290 40.290 41.587 -1.297 RESID 108 (F): H 6.060 6.060 7.452 -1.392 RESID 109 (L): N 118.900 118.900 121.942 -3.042 RESID 109 (L): HA 4.400 4.400 4.730 -0.330 RESID 109 (L): CA 52.160 52.160 53.383 -1.223 RESID 109 (L): CB 43.080 43.080 45.130 -2.050 RESID 109 (L): H 8.388 8.388 8.319 0.069 RESID 111 (L): HA 4.440 4.440 4.293 0.147 RESID 111 (L): C 177.300 177.300 177.341 -0.041 RESID 111 (L): CA 54.220 54.220 54.878 -0.658 RESID 111 (L): CB 43.870 43.870 42.588 1.282 RESID 112 (E): N 120.660 120.660 123.344 -2.684 RESID 112 (E): HA 4.170 4.170 4.016 0.154 RESID 112 (E): CA 58.460 58.460 58.488 -0.028 RESID 112 (E): CB 29.690 29.690 30.005 -0.315 RESID 112 (E): H 8.780 8.780 8.750 0.030 RESID 113 (G): C 173.900 173.900 173.838 0.062 RESID 113 (G): CA 44.950 44.950 44.986 -0.036 RESID 114 (H): N 120.890 120.890 117.104 3.786 RESID 114 (H): HA 4.906 4.906 5.086 -0.180 RESID 114 (H): CA 54.770 54.770 53.302 1.468 RESID 114 (H): CB 30.590 30.590 30.308 0.282 RESID 114 (H): H 7.934 7.934 7.805 0.129 RESID 115 (P): HA 4.800 4.800 5.015 -0.215 RESID 115 (P): CA 62.090 62.090 60.902 1.188 RESID 115 (P): CB 30.680 30.680 32.131 -1.451 RESID 116 (P): C 176.600 176.600 175.510 1.090 RESID 116 (P): CB 32.300 32.300 32.224 0.076 RESID 117 (V): N 127.480 127.480 125.820 1.660 RESID 117 (V): HA 3.790 3.790 4.155 -0.365 RESID 117 (V): CA 62.700 62.700 61.423 1.277 RESID 117 (V): CB 33.200 33.200 33.144 0.056 RESID 117 (V): H 8.890 8.890 7.864 1.026 RESID 118 (N): HA 4.990 4.990 5.065 -0.075 RESID 118 (N): C 172.700 172.700 173.612 -0.912 RESID 118 (N): CA 53.360 53.360 53.188 0.172 RESID 118 (N): CB 39.200 39.200 40.878 -1.678 RESID 119 (H): N 124.930 124.930 125.824 -0.894 RESID 119 (H): HA 4.820 4.820 4.998 -0.178 RESID 119 (H): C 173.500 173.500 172.759 0.741 RESID 119 (H): CA 56.970 56.970 55.667 1.303 RESID 119 (H): CB 34.670 34.670 34.157 0.512 RESID 119 (H): H 8.790 8.790 8.783 0.007 RESID 120 (L): N 128.280 128.280 123.876 4.404 RESID 120 (L): HA 4.950 4.950 5.340 -0.390 RESID 120 (L): C 174.030 174.030 175.329 -1.299 RESID 120 (L): CA 54.440 54.440 53.580 0.860 RESID 120 (L): CB 46.600 46.600 45.995 0.605 RESID 120 (L): H 7.460 7.460 8.242 -0.782 RESID 121 (R): N 128.060 128.060 122.729 5.331 RESID 121 (R): HA 4.640 4.640 4.564 0.076 RESID 121 (R): C 173.400 173.400 173.583 -0.183 RESID 121 (R): CA 54.360 54.360 54.803 -0.443 RESID 121 (R): CB 34.260 34.260 33.710 0.550 RESID 121 (R): H 9.860 9.860 9.148 0.712 RESID 122 (C): N 125.290 125.290 123.970 1.320 RESID 122 (C): HA 5.020 5.020 4.919 0.101 RESID 122 (C): C 174.600 174.600 174.768 -0.168 RESID 122 (C): CA 58.290 58.290 56.614 1.676 RESID 122 (C): CB 28.030 28.030 27.703 0.327 RESID 122 (C): H 8.835 8.835 8.664 0.171 RESID 123 (E): N 125.920 125.920 124.611 1.309 RESID 123 (E): HA 4.680 4.680 4.437 0.243 RESID 123 (E): C 174.500 174.500 174.880 -0.380 RESID 123 (E): CA 54.420 54.420 55.047 -0.627 RESID 123 (E): CB 32.583 32.583 31.848 0.735 RESID 123 (E): H 8.970 8.970 9.103 -0.133 RESID 124 (K): N 121.837 121.837 121.405 0.432 RESID 124 (K): HA 4.960 4.960 5.025 -0.065 RESID 124 (K): C 175.700 175.700 175.689 0.011 RESID 124 (K): CA 55.357 55.357 54.834 0.523 RESID 124 (K): CB 34.189 34.189 35.071 -0.882 RESID 124 (K): H 8.652 8.652 8.340 0.312 RESID 125 (L): N 127.000 127.000 129.081 -2.081 RESID 125 (L): HA 4.650 4.650 4.570 0.080 RESID 125 (L): C 175.110 175.110 175.403 -0.293 RESID 125 (L): CA 53.854 53.854 53.684 0.170 RESID 125 (L): CB 44.267 44.267 42.985 1.282 RESID 125 (L): H 9.175 9.175 9.005 0.170 RESID 126 (T): N 117.779 117.779 119.574 -1.795 RESID 126 (T): HA 4.650 4.650 4.418 0.232 RESID 126 (T): C 173.200 173.200 173.699 -0.499 RESID 126 (T): CA 62.036 62.036 62.088 -0.052 RESID 126 (T): CB 70.284 70.284 68.922 1.362 RESID 126 (T): H 8.331 8.331 8.388 -0.057 RESID 127 (F): N 126.576 126.576 126.755 -0.179 RESID 127 (F): HA 4.590 4.590 4.625 -0.035 RESID 127 (F): C 174.860 174.860 174.560 0.300 RESID 127 (F): CA 56.864 56.864 56.597 0.267 RESID 127 (F): CB 39.000 39.000 39.670 -0.670 RESID 127 (F): H 9.051 9.051 9.134 -0.083 RESID 128 (N): N 123.040 123.040 123.838 -0.798 RESID 128 (N): HA 4.620 4.620 4.705 -0.085 RESID 128 (N): CA 54.480 54.480 53.943 0.537 RESID 128 (N): CB 39.460 39.460 38.830 0.630 RESID 128 (N): H 8.880 8.880 8.790 0.090 RESID 129 (N): HA 4.760 4.760 4.600 0.160 RESID 129 (N): CA 52.900 52.900 53.665 -0.765 RESID 129 (N): CB 38.730 38.730 37.267 1.463 RESID 130 (P): HA 4.790 4.790 4.850 -0.060 RESID 130 (P): C 177.470 177.470 176.069 1.401 RESID 130 (P): CA 62.574 62.574 62.251 0.323 RESID 130 (P): CB 32.310 32.310 33.544 -1.234 RESID 131 (T): N 113.400 113.400 113.769 -0.369 RESID 131 (T): HA 4.300 4.300 4.197 0.103 RESID 131 (T): C 175.200 175.200 176.201 -1.001 RESID 131 (T): CA 62.200 62.200 62.121 0.079 RESID 131 (T): CB 70.600 70.600 70.788 -0.188 RESID 131 (T): H 8.950 8.950 8.098 0.852 RESID 132 (E): N 122.199 122.199 124.821 -2.622 RESID 132 (E): HA 4.010 4.010 4.055 -0.045 RESID 132 (E): C 178.700 178.700 178.308 0.392 RESID 132 (E): CA 60.294 60.294 59.884 0.410 RESID 132 (E): CB 29.161 29.161 29.688 -0.527 RESID 132 (E): H 8.932 8.932 9.031 -0.099 RESID 133 (D): N 116.324 116.324 119.810 -3.486 RESID 133 (D): HA 4.330 4.330 4.363 -0.033 RESID 133 (D): C 177.800 177.800 178.688 -0.888 RESID 133 (D): CA 57.546 57.546 57.964 -0.417 RESID 133 (D): CB 41.823 41.823 40.462 1.361 RESID 133 (D): H 8.490 8.490 8.029 0.461 RESID 134 (F): N 119.914 119.914 120.596 -0.682 RESID 134 (F): HA 4.610 4.610 4.308 0.302 RESID 134 (F): C 177.300 177.300 177.274 0.026 RESID 134 (F): CA 59.538 59.538 59.613 -0.075 RESID 134 (F): CB 39.200 39.200 39.053 0.146 RESID 134 (F): H 7.787 7.787 7.459 0.328 RESID 135 (R): N 119.794 119.794 119.837 -0.043 RESID 135 (R): HA 3.350 3.350 3.614 -0.264 RESID 135 (R): C 177.370 177.370 178.263 -0.893 RESID 135 (R): CA 60.376 60.376 59.920 0.456 RESID 135 (R): CB 30.396 30.396 30.029 0.367 RESID 135 (R): H 9.087 9.087 8.341 0.746 RESID 136 (R): N 114.554 114.554 118.890 -4.336 RESID 136 (R): HA 3.820 3.820 3.866 -0.046 RESID 136 (R): C 178.950 178.950 178.733 0.217 RESID 136 (R): CA 59.800 59.800 60.021 -0.221 RESID 136 (R): CB 30.217 30.217 30.133 0.084 RESID 136 (R): H 7.747 7.747 8.539 -0.792 RESID 137 (K): N 118.298 118.298 118.942 -0.644 RESID 137 (K): HA 3.900 3.900 3.974 -0.074 RESID 137 (K): C 177.980 177.980 179.028 -1.048 RESID 137 (K): CA 60.395 60.395 59.583 0.812 RESID 137 (K): CB 32.447 32.447 32.418 0.029 RESID 137 (K): H 7.154 7.154 7.487 -0.333 RESID 138 (L): N 117.159 117.159 118.921 -1.762 RESID 138 (L): HA 3.420 3.420 3.685 -0.265 RESID 138 (L): C 179.100 179.100 178.750 0.350 RESID 138 (L): CA 57.231 57.231 57.350 -0.119 RESID 138 (L): CB 42.328 42.328 41.384 0.944 RESID 138 (L): H 7.709 7.709 7.838 -0.129 RESID 139 (L): N 115.158 115.158 116.223 -1.065 RESID 139 (L): HA 4.150 4.150 4.101 0.049 RESID 139 (L): C 177.600 177.600 178.714 -1.114 RESID 139 (L): CA 55.529 55.529 56.500 -0.971 RESID 139 (L): CB 41.744 41.744 41.941 -0.197 RESID 139 (L): H 7.507 7.507 7.961 -0.454 RESID 140 (K): N 120.256 120.256 118.381 1.875 RESID 140 (K): HA 4.110 4.110 4.016 0.094 RESID 140 (K): C 175.800 175.800 177.141 -1.341 RESID 140 (K): CA 57.052 57.052 57.215 -0.163 RESID 140 (K): CB 32.646 32.646 32.390 0.256 RESID 140 (K): H 7.304 7.304 7.614 -0.310 N HA C CA CB H RESID 5 (A): 3.565 0.165 ----- -1.290 0.131 0.074 RESID 6 (S): ----- 0.019 ----- 1.017 0.478 ----- RESID 7 (S): ----- 0.220 ----- 0.532 0.722 ----- RESID 8 (C): ----- -0.054 1.040 0.104 -1.925 ----- RESID 9 (A): -7.111 -0.436 1.037 1.679 -0.034 -0.482 RESID 10 (V): -4.624 0.056 -0.972 0.108 2.084 0.006 RESID 11 (Q): 0.067 0.128 0.535 0.387 0.792 0.150 RESID 12 (V): 1.186 0.274 -1.138 0.225 2.416 0.273 RESID 13 (K): -4.320 -0.096 -0.812 0.265 2.113 -0.339 RESID 14 (L): -6.069 -0.322 -0.501 -0.102 1.506 0.217 RESID 15 (E): -2.691 -0.317 -1.215 0.982 -1.030 -0.240 RESID 16 (L): -1.928 -0.244 -1.633 0.312 2.460 0.145 RESID 17 (G): -0.275 ----- -2.009 1.607 ----- -1.252 RESID 18 (H): -7.407 -0.105 -0.206 -0.986 1.514 -0.817 RESID 19 (R): -3.647 0.200 1.675 -0.425 -0.582 0.086 RESID 20 (A): -1.115 0.016 0.738 1.215 0.650 -0.327 RESID 21 (Q): 0.858 0.180 ----- -0.240 -0.047 0.008 RESID 22 (V): ----- -0.684 1.243 3.033 -2.352 ----- RESID 23 (R): 0.810 -0.436 ----- 1.378 1.293 0.395 RESID 24 (K): ----- -0.081 0.709 0.786 -0.532 ----- RESID 25 (K): -2.769 0.151 ----- 0.041 1.413 0.162 RESID 26 (P): ----- 0.139 0.568 0.015 -0.179 ----- RESID 27 (T): -3.450 0.291 0.370 0.264 1.422 0.316 RESID 28 (V): -1.776 0.069 1.000 0.137 -0.269 0.348 RESID 29 (E): 0.082 -0.204 0.350 1.852 -1.244 0.146 RESID 30 (G): -2.293 ----- 1.075 -0.758 ----- 0.129 RESID 31 (F): 0.624 -0.195 0.552 1.464 -4.053 0.168 RESID 32 (T): -3.697 -0.121 0.800 0.053 0.310 -1.378 RESID 33 (H): 0.456 0.461 0.386 0.024 3.181 0.247 RESID 34 (D): -3.008 -0.111 -0.208 -0.284 -0.430 -0.308 RESID 35 (W): 0.389 0.265 1.589 -0.368 1.961 0.424 RESID 36 (M): -0.346 -0.241 -0.580 0.571 -1.675 0.175 RESID 37 (V): 5.746 0.165 -2.015 -1.183 1.239 0.404 RESID 38 (F): -1.395 0.646 -2.024 -0.672 -0.545 -0.702 RESID 39 (V): -4.575 -0.681 0.299 1.662 1.692 -0.769 RESID 40 (R): 0.184 0.059 -0.485 -0.791 0.975 1.226 RESID 41 (G): 1.050 ----- ----- 1.381 ----- 0.295 RESID 42 (P): ----- 0.148 0.569 -0.242 -0.234 ----- RESID 43 (E): -2.499 -0.121 -0.263 -0.691 -0.892 0.290 RESID 44 (H): -2.282 0.037 0.039 0.380 -0.916 -0.195 RESID 45 (S): -1.589 -0.272 -0.304 0.205 1.493 -0.453 RESID 46 (N): -0.935 0.129 0.725 -0.276 -1.276 0.677 RESID 47 (I): -6.219 0.658 -0.712 -0.194 -1.102 -0.487 RESID 48 (Q): 3.464 0.144 -0.599 -0.123 -0.813 0.284 RESID 49 (H): -0.618 0.155 -0.747 0.032 0.630 -0.093 RESID 50 (F): -3.631 0.305 -0.485 -0.098 1.415 0.030 RESID 51 (V): 7.217 -0.504 -0.033 1.568 -1.564 -0.196 RESID 52 (E): 2.842 -0.489 -0.219 0.668 -0.446 0.443 RESID 53 (K): -4.696 -0.277 -2.356 0.505 -1.967 -0.217 RESID 54 (V): 2.496 0.117 -0.415 -0.368 -1.862 0.228 RESID 55 (V): 4.033 -0.438 -0.065 0.021 -2.887 0.075 RESID 56 (F): 2.241 -0.370 -0.359 -0.066 -1.858 0.113 RESID 57 (H): 0.338 -0.218 -0.176 0.264 0.976 0.069 RESID 58 (L): -0.801 -0.166 -2.515 0.732 -1.345 0.818 RESID 59 (H): -0.476 ----- -1.475 3.551 -0.349 -2.676 RESID 60 (E): -3.504 -0.053 -2.009 -0.298 0.167 -0.619 RESID 61 (S): 4.069 -0.109 ----- 1.013 -0.442 0.648 RESID 62 (F): 1.708 0.016 ----- 1.627 -0.257 0.529 RESID 63 (P): ----- -0.050 0.082 -0.801 0.031 ----- RESID 64 (R): -4.016 0.038 ----- -0.574 0.475 0.165 RESID 65 (P): ----- -0.352 -1.380 1.715 -0.025 ----- RESID 66 (K): -0.925 -0.454 -0.464 0.018 -0.519 -0.207 RESID 67 (R): -0.269 0.096 -0.269 0.389 -1.766 0.118 RESID 68 (V): 4.840 -0.553 1.391 2.371 -0.254 0.260 RESID 69 (C): 1.484 0.316 ----- 0.717 1.618 0.479 RESID 70 (K): 2.572 -0.018 -1.324 1.234 0.067 0.379 RESID 71 (D): -3.158 0.211 ----- -0.777 2.497 0.126 RESID 72 (P): ----- -0.881 ----- -2.150 -0.827 ----- RESID 73 (P): ----- -0.084 -1.593 -2.586 2.929 ----- RESID 74 (Y): 0.274 0.317 -2.388 -2.548 -3.322 0.618 RESID 75 (K): 1.436 0.491 -0.748 -0.015 -0.859 -0.278 RESID 76 (V): -1.754 -0.241 -0.550 1.441 0.785 0.369 RESID 77 (E): -1.852 0.021 -0.734 -0.332 0.501 -0.403 RESID 78 (E): 2.764 -0.126 1.402 0.031 3.101 -0.598 RESID 79 (S): -1.162 0.163 -0.561 1.029 0.558 -0.623 RESID 80 (G): -5.177 ----- 0.778 0.905 ----- -0.155 RESID 81 (Y): 1.059 0.360 -0.054 -1.567 1.876 0.609 RESID 82 (A): -0.104 -0.122 ----- 0.300 1.359 -0.213 RESID 83 (G): 0.450 ----- -1.121 0.505 ----- -0.032 RESID 84 (F): -4.444 0.125 -1.019 -0.073 -1.081 -0.634 RESID 85 (I): -4.111 0.239 ----- -1.431 -1.697 -0.097 RESID 86 (L): -21.087 0.010 ----- 2.413 -0.125 1.103 RESID 87 (P): ----- 0.624 -0.534 0.019 1.010 ----- RESID 88 (I): 0.175 0.570 0.950 0.178 1.903 0.836 RESID 89 (E): -0.537 -0.119 -1.651 -0.498 0.668 0.338 RESID 90 (V): 1.303 -0.036 0.424 0.878 -1.158 0.044 RESID 91 (Y): -1.438 -0.077 1.166 -0.075 0.878 -0.451 RESID 92 (F): -1.146 0.397 ----- 1.562 0.810 -0.348 RESID 93 (K): -0.102 -0.030 -0.844 -0.688 -0.358 -0.376 RESID 94 (N): -2.573 -0.317 ----- -1.091 -0.300 -0.126 RESID 95 (K): ----- -0.106 -0.218 0.236 -0.296 ----- RESID 96 (E): -2.024 0.126 -2.948 -1.071 2.214 -0.453 RESID 97 (E): -4.286 0.224 ----- -1.302 0.414 -0.344 RESID 98 (P): ----- 0.793 -0.780 -1.928 2.213 ----- RESID 99 (R): 3.267 0.078 0.165 0.257 -0.254 0.024 RESID 100 (K): -3.903 0.154 -0.403 -0.226 -1.109 0.337 RESID 101 (V): -5.245 0.103 -1.991 1.063 -0.161 -0.188 RESID 102 (R): -2.492 0.290 -0.834 -0.921 1.487 -0.323 RESID 103 (F): -1.854 0.021 -0.803 1.537 2.305 0.313 RESID 104 (D): 0.010 0.193 -0.515 0.669 1.000 0.158 RESID 105 (Y): 6.285 -0.386 -0.843 0.742 1.058 -0.024 RESID 106 (D): -0.828 -0.121 -1.530 -0.236 -1.776 -0.504 RESID 107 (L): 4.500 -0.768 -2.796 -0.162 -2.732 -0.007 RESID 108 (F): -2.847 -0.221 0.933 -0.754 -1.297 -1.392 RESID 109 (L): -3.042 -0.330 ----- -1.223 -2.050 0.069 RESID 111 (L): ----- 0.147 -0.041 -0.658 1.282 ----- RESID 112 (E): -2.684 0.154 ----- -0.028 -0.315 0.030 RESID 113 (G): ----- ----- 0.062 -0.036 ----- ----- RESID 114 (H): 3.786 -0.180 ----- 1.468 0.282 0.129 RESID 115 (P): ----- -0.215 ----- 1.188 -1.451 ----- RESID 116 (P): ----- ----- 1.090 ----- 0.076 ----- RESID 117 (V): 1.660 -0.365 ----- 1.277 0.056 1.026 RESID 118 (N): ----- -0.075 -0.912 0.172 -1.678 ----- RESID 119 (H): -0.894 -0.178 0.741 1.303 0.512 0.007 RESID 120 (L): 4.404 -0.390 -1.299 0.860 0.605 -0.782 RESID 121 (R): 5.331 0.076 -0.183 -0.443 0.550 0.712 RESID 122 (C): 1.320 0.101 -0.168 1.676 0.327 0.171 RESID 123 (E): 1.309 0.243 -0.380 -0.627 0.735 -0.133 RESID 124 (K): 0.432 -0.065 0.011 0.523 -0.882 0.312 RESID 125 (L): -2.081 0.080 -0.293 0.170 1.282 0.170 RESID 126 (T): -1.795 0.232 -0.499 -0.052 1.362 -0.057 RESID 127 (F): -0.179 -0.035 0.300 0.267 -0.670 -0.083 RESID 128 (N): -0.798 -0.085 ----- 0.537 0.630 0.090 RESID 129 (N): ----- 0.160 ----- -0.765 1.463 ----- RESID 130 (P): ----- -0.060 1.401 0.323 -1.234 ----- RESID 131 (T): -0.369 0.103 -1.001 0.079 -0.188 0.852 RESID 132 (E): -2.622 -0.045 0.392 0.410 -0.527 -0.099 RESID 133 (D): -3.486 -0.033 -0.888 -0.417 1.361 0.461 RESID 134 (F): -0.682 0.302 0.026 -0.075 0.146 0.328 RESID 135 (R): -0.043 -0.264 -0.893 0.456 0.367 0.746 RESID 136 (R): -4.336 -0.046 0.217 -0.221 0.084 -0.792 RESID 137 (K): -0.644 -0.074 -1.048 0.812 0.029 -0.333 RESID 138 (L): -1.762 -0.265 0.350 -0.119 0.944 -0.129 RESID 139 (L): -1.065 0.049 -1.114 -0.971 -0.197 -0.454 RESID 140 (K): 1.875 0.094 -1.341 -0.163 0.256 -0.310 DATA CS_STAT_INFO N RMS: 3.562 ppm Count: 114 Average Difference: 0.874 +/- 3.469 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 139 Average Difference: 0.033 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 110 Average Difference: 0.348 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 135 Average Difference: -0.193 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 130 Average Difference: -0.114 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 114 Average Difference: 0.013 +/- 0.534 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 177.023 -1.223 RESID 4 (M): CA 55.350 55.350 54.535 0.815 RESID 4 (M): CB 32.880 32.880 32.814 0.066 RESID 5 (A): N 125.230 125.230 123.483 1.747 RESID 5 (A): HA 4.350 4.350 4.222 0.128 RESID 5 (A): CA 52.430 52.430 53.432 -1.002 RESID 5 (A): CB 19.370 19.370 19.148 0.222 RESID 5 (A): H 8.320 8.320 8.191 0.129 RESID 6 (S): HA 4.490 4.490 4.626 -0.136 RESID 6 (S): CA 58.200 58.200 57.206 0.994 RESID 6 (S): CB 63.700 63.700 63.854 -0.154 RESID 7 (S): HA 4.530 4.530 4.642 -0.112 RESID 7 (S): CA 58.200 58.200 58.704 -0.504 RESID 7 (S): CB 63.700 63.700 62.650 1.050 RESID 8 (C): HA 4.610 4.610 4.785 -0.175 RESID 8 (C): C 173.500 173.500 173.177 0.323 RESID 8 (C): CA 58.340 58.340 56.746 1.594 RESID 8 (C): CB 28.490 28.490 28.934 -0.444 RESID 9 (A): N 124.700 124.700 129.042 -4.342 RESID 9 (A): HA 4.790 4.790 5.115 -0.325 RESID 9 (A): C 177.400 177.400 176.714 0.686 RESID 9 (A): CA 52.070 52.070 50.411 1.659 RESID 9 (A): CB 20.629 20.629 20.716 -0.087 RESID 9 (A): H 7.960 7.960 8.614 -0.654 RESID 10 (V): N 120.124 120.124 124.709 -4.585 RESID 10 (V): HA 4.290 4.290 4.126 0.164 RESID 10 (V): C 173.900 173.900 175.097 -1.197 RESID 10 (V): CA 61.550 61.550 61.579 -0.029 RESID 10 (V): CB 34.900 34.900 32.265 2.635 RESID 10 (V): H 8.424 8.424 8.506 -0.082 RESID 11 (Q): N 125.818 125.818 127.277 -1.459 RESID 11 (Q): HA 5.560 5.560 5.310 0.250 RESID 11 (Q): C 175.400 175.400 175.345 0.055 RESID 11 (Q): CA 54.123 54.123 54.550 -0.427 RESID 11 (Q): CB 32.029 32.029 30.106 1.923 RESID 11 (Q): H 8.636 8.636 8.610 0.026 RESID 12 (V): N 119.106 119.106 119.277 -0.171 RESID 12 (V): HA 4.630 4.630 4.434 0.196 RESID 12 (V): C 173.800 173.800 174.793 -0.993 RESID 12 (V): CA 59.800 59.800 59.500 0.300 RESID 12 (V): CB 35.711 35.711 33.613 2.098 RESID 12 (V): H 8.827 8.827 8.960 -0.133 RESID 13 (K): N 121.700 121.700 125.876 -4.176 RESID 13 (K): HA 5.200 5.200 5.362 -0.162 RESID 13 (K): C 175.030 175.030 175.843 -0.813 RESID 13 (K): CA 55.430 55.430 55.017 0.413 RESID 13 (K): CB 35.920 35.920 34.189 1.731 RESID 13 (K): H 8.234 8.234 8.595 -0.361 RESID 14 (L): N 119.100 119.100 124.937 -5.837 RESID 14 (L): HA 4.950 4.950 5.306 -0.356 RESID 14 (L): C 175.110 175.110 175.666 -0.556 RESID 14 (L): CA 53.357 53.357 53.461 -0.104 RESID 14 (L): CB 46.921 46.921 45.515 1.406 RESID 14 (L): H 8.840 8.840 8.395 0.445 RESID 15 (E): N 120.978 120.978 123.734 -2.756 RESID 15 (E): HA 4.990 4.990 5.277 -0.287 RESID 15 (E): C 173.800 173.800 175.066 -1.266 RESID 15 (E): CA 55.428 55.428 54.532 0.896 RESID 15 (E): CB 31.826 31.826 32.738 -0.912 RESID 15 (E): H 9.181 9.181 9.398 -0.217 RESID 16 (L): N 124.438 124.438 126.704 -2.266 RESID 16 (L): HA 5.110 5.110 5.364 -0.254 RESID 16 (L): C 174.700 174.700 176.354 -1.654 RESID 16 (L): CA 53.076 53.076 52.795 0.281 RESID 16 (L): CB 44.892 44.892 42.348 2.544 RESID 16 (L): H 8.891 8.891 8.650 0.241 RESID 17 (G): N 108.067 108.067 108.449 -0.382 RESID 17 (G): C 170.350 170.350 172.398 -2.048 RESID 17 (G): CA 46.984 46.984 45.259 1.725 RESID 17 (G): H 7.227 7.227 8.551 -1.324 RESID 18 (H): N 111.200 111.200 118.651 -7.451 RESID 18 (H): HA 5.620 5.620 5.737 -0.117 RESID 18 (H): C 172.400 172.400 172.652 -0.252 RESID 18 (H): CA 54.940 54.940 55.902 -0.962 RESID 18 (H): CB 34.160 34.160 32.588 1.572 RESID 18 (H): H 8.150 8.150 8.963 -0.813 RESID 19 (R): N 117.800 117.800 121.850 -4.050 RESID 19 (R): HA 5.100 5.100 4.973 0.127 RESID 19 (R): C 175.800 175.800 174.224 1.576 RESID 19 (R): CA 53.500 53.500 53.839 -0.339 RESID 19 (R): CB 34.650 34.650 35.139 -0.489 RESID 19 (R): H 9.010 9.010 9.066 -0.056 RESID 20 (A): N 120.390 120.390 122.014 -1.624 RESID 20 (A): HA 5.530 5.530 5.460 0.070 RESID 20 (A): C 175.800 175.800 175.228 0.572 RESID 20 (A): CA 52.190 52.190 51.005 1.185 RESID 20 (A): CB 23.750 23.750 23.009 0.741 RESID 20 (A): H 8.070 8.070 8.313 -0.243 RESID 21 (Q): N 121.790 121.790 122.848 -1.058 RESID 21 (Q): HA 5.230 5.230 4.845 0.385 RESID 21 (Q): CA 54.330 54.330 54.761 -0.431 RESID 21 (Q): CB 32.900 32.900 32.445 0.455 RESID 21 (Q): H 9.240 9.240 9.219 0.021 RESID 22 (V): HA 3.630 3.630 4.567 -0.937 RESID 22 (V): C 176.500 176.500 176.099 0.401 RESID 22 (V): CA 63.030 63.030 61.057 1.973 RESID 22 (V): CB 31.600 31.600 32.900 -1.300 RESID 23 (R): N 127.840 127.840 125.828 2.012 RESID 23 (R): HA 4.130 4.130 4.590 -0.460 RESID 23 (R): CA 56.600 56.600 54.973 1.627 RESID 23 (R): CB 32.150 32.150 31.037 1.113 RESID 23 (R): H 8.720 8.720 8.223 0.497 RESID 24 (K): HA 4.040 4.040 4.134 -0.094 RESID 24 (K): C 176.960 176.960 176.282 0.678 RESID 24 (K): CA 58.800 58.800 57.947 0.853 RESID 24 (K): CB 32.060 32.060 32.644 -0.584 RESID 25 (K): N 115.870 115.870 118.789 -2.919 RESID 25 (K): HA 4.830 4.830 4.662 0.168 RESID 25 (K): CA 52.960 52.960 53.231 -0.271 RESID 25 (K): CB 35.080 35.080 34.045 1.035 RESID 25 (K): H 7.720 7.720 7.601 0.119 RESID 26 (P): HA 4.830 4.830 4.621 0.209 RESID 26 (P): C 177.400 177.400 176.852 0.548 RESID 26 (P): CA 62.650 62.650 62.788 -0.138 RESID 26 (P): CB 32.390 32.390 32.375 0.015 RESID 27 (T): N 111.270 111.270 114.357 -3.087 RESID 27 (T): HA 4.530 4.530 4.265 0.265 RESID 27 (T): C 177.300 177.300 176.908 0.392 RESID 27 (T): CA 61.300 61.300 60.925 0.374 RESID 27 (T): CB 71.460 71.460 70.065 1.395 RESID 27 (T): H 8.380 8.380 8.166 0.214 RESID 28 (V): N 121.170 121.170 123.221 -2.051 RESID 28 (V): HA 3.883 3.883 3.806 0.077 RESID 28 (V): C 177.030 177.030 176.062 0.968 RESID 28 (V): CA 65.200 65.200 65.141 0.059 RESID 28 (V): CB 31.400 31.400 31.661 -0.261 RESID 28 (V): H 8.910 8.910 8.558 0.352 RESID 29 (E): N 116.800 116.800 118.834 -2.034 RESID 29 (E): HA 3.920 3.920 4.080 -0.160 RESID 29 (E): C 176.200 176.200 175.901 0.299 RESID 29 (E): CA 57.250 57.250 55.355 1.895 RESID 29 (E): CB 28.170 28.170 29.149 -0.979 RESID 29 (E): H 7.990 7.990 8.009 -0.019 RESID 30 (G): N 105.500 105.500 107.006 -1.506 RESID 30 (G): C 174.900 174.900 173.667 1.233 RESID 30 (G): CA 44.460 44.460 45.157 -0.697 RESID 30 (G): H 7.950 7.950 7.681 0.269 RESID 31 (F): N 119.300 119.300 118.678 0.622 RESID 31 (F): HA 4.760 4.760 5.004 -0.244 RESID 31 (F): C 176.400 176.400 175.883 0.517 RESID 31 (F): CA 55.900 55.900 54.422 1.478 RESID 31 (F): CB 35.500 35.500 39.499 -3.999 RESID 31 (F): H 7.520 7.520 7.365 0.155 RESID 32 (T): N 112.300 112.300 116.263 -3.963 RESID 32 (T): HA 4.330 4.330 4.478 -0.148 RESID 32 (T): C 175.200 175.200 174.406 0.794 RESID 32 (T): CA 62.780 62.780 62.807 -0.027 RESID 32 (T): CB 70.350 70.350 70.020 0.330 RESID 32 (T): H 7.770 7.770 9.247 -1.477 RESID 33 (H): N 121.900 121.900 121.934 -0.034 RESID 33 (H): HA 5.500 5.500 5.040 0.460 RESID 33 (H): C 173.880 173.880 173.557 0.323 RESID 33 (H): CA 56.780 56.780 56.705 0.075 RESID 33 (H): CB 35.640 35.640 31.750 3.890 RESID 33 (H): H 9.110 9.110 8.828 0.282 RESID 34 (D): N 120.300 120.300 124.743 -4.443 RESID 34 (D): HA 5.400 5.400 5.460 -0.060 RESID 34 (D): C 175.100 175.100 175.034 0.066 RESID 34 (D): CA 53.310 53.310 53.966 -0.656 RESID 34 (D): CB 43.100 43.100 43.501 -0.401 RESID 34 (D): H 8.810 8.810 8.882 -0.072 RESID 35 (W): N 119.800 119.800 121.071 -1.271 RESID 35 (W): HA 5.730 5.730 5.516 0.214 RESID 35 (W): C 174.900 174.900 173.277 1.623 RESID 35 (W): CA 54.900 54.900 54.889 0.011 RESID 35 (W): CB 35.070 35.070 33.096 1.974 RESID 35 (W): H 9.250 9.250 8.958 0.292 RESID 36 (M): N 120.980 120.980 121.369 -0.389 RESID 36 (M): HA 5.750 5.750 5.972 -0.222 RESID 36 (M): C 173.700 173.700 174.302 -0.602 RESID 36 (M): CA 54.830 54.830 54.298 0.532 RESID 36 (M): CB 35.220 35.220 36.773 -1.553 RESID 36 (M): H 9.080 9.080 9.063 0.017 RESID 37 (V): N 126.220 126.220 120.980 5.240 RESID 37 (V): HA 5.310 5.310 5.115 0.195 RESID 37 (V): C 172.300 172.300 174.252 -1.952 RESID 37 (V): CA 58.540 58.540 59.739 -1.199 RESID 37 (V): CB 35.070 35.070 33.814 1.256 RESID 37 (V): H 9.080 9.080 8.751 0.329 RESID 38 (F): N 120.640 120.640 122.011 -1.371 RESID 38 (F): HA 5.970 5.970 5.383 0.587 RESID 38 (F): C 172.960 172.960 175.044 -2.084 RESID 38 (F): CA 56.130 56.130 56.746 -0.616 RESID 38 (F): CB 43.000 43.000 43.519 -0.519 RESID 38 (F): H 8.320 8.320 9.023 -0.703 RESID 39 (V): N 116.500 116.500 120.990 -4.490 RESID 39 (V): HA 5.010 5.010 5.696 -0.686 RESID 39 (V): C 174.700 174.700 174.430 0.270 RESID 39 (V): CA 61.640 61.640 59.886 1.754 RESID 39 (V): CB 35.400 35.400 33.875 1.525 RESID 39 (V): H 8.580 8.580 9.367 -0.787 RESID 40 (R): N 124.100 124.100 123.422 0.678 RESID 40 (R): HA 5.080 5.080 4.814 0.266 RESID 40 (R): C 173.800 173.800 173.889 -0.089 RESID 40 (R): CA 54.930 54.930 55.260 -0.330 RESID 40 (R): CB 33.580 33.580 32.204 1.376 RESID 40 (R): H 9.880 9.880 8.481 1.399 RESID 41 (G): N 107.640 107.640 106.661 0.979 RESID 41 (G): CA 43.970 43.970 42.521 1.449 RESID 41 (G): H 8.910 8.910 8.576 0.334 RESID 42 (P): HA 4.490 4.490 4.503 -0.013 RESID 42 (P): C 177.300 177.300 176.629 0.671 RESID 42 (P): CA 62.440 62.440 61.908 0.532 RESID 42 (P): CB 32.110 32.110 32.781 -0.671 RESID 43 (E): N 121.050 121.050 120.272 0.778 RESID 43 (E): HA 3.790 3.790 4.101 -0.311 RESID 43 (E): C 176.110 176.110 177.329 -1.219 RESID 43 (E): CA 57.850 57.850 58.798 -0.948 RESID 43 (E): CB 27.850 27.850 28.955 -1.105 RESID 43 (E): H 9.060 9.060 8.778 0.282 RESID 44 (H): N 114.100 114.100 117.477 -3.377 RESID 44 (H): HA 4.351 4.351 4.304 0.047 RESID 44 (H): C 175.170 175.170 174.473 0.697 RESID 44 (H): CA 57.650 57.650 57.412 0.238 RESID 44 (H): CB 28.370 28.370 28.777 -0.407 RESID 44 (H): H 8.420 8.420 8.735 -0.315 RESID 45 (S): N 115.540 115.540 116.665 -1.125 RESID 45 (S): HA 4.560 4.560 4.531 0.029 RESID 45 (S): C 173.700 173.700 174.134 -0.434 RESID 45 (S): CA 58.710 58.710 57.102 1.609 RESID 45 (S): CB 65.040 65.040 63.798 1.242 RESID 45 (S): H 7.870 7.870 7.697 0.173 RESID 46 (N): N 123.900 123.900 124.539 -0.639 RESID 46 (N): HA 5.120 5.120 5.039 0.081 RESID 46 (N): C 176.300 176.300 175.565 0.735 RESID 46 (N): CA 52.690 52.690 52.610 0.080 RESID 46 (N): CB 38.730 38.730 40.825 -2.095 RESID 46 (N): H 9.480 9.480 8.675 0.805 RESID 47 (I): N 115.240 115.240 122.129 -6.889 RESID 47 (I): HA 3.940 3.940 3.272 0.668 RESID 47 (I): C 176.000 176.000 176.729 -0.729 RESID 47 (I): CA 63.200 63.200 63.135 0.065 RESID 47 (I): CB 36.700 36.700 38.061 -1.361 RESID 47 (I): H 8.170 8.170 8.669 -0.499 RESID 48 (Q): N 123.200 123.200 120.358 2.842 RESID 48 (Q): HA 4.280 4.280 4.125 0.155 RESID 48 (Q): C 175.670 175.670 177.269 -1.599 RESID 48 (Q): CA 57.900 57.900 58.345 -0.445 RESID 48 (Q): CB 26.990 26.990 27.521 -0.531 RESID 48 (Q): H 8.850 8.850 8.701 0.149 RESID 49 (H): N 115.400 115.400 117.613 -2.213 RESID 49 (H): HA 4.570 4.570 4.407 0.163 RESID 49 (H): C 176.380 176.380 176.800 -0.420 RESID 49 (H): CA 58.750 58.750 58.884 -0.134 RESID 49 (H): CB 31.620 31.620 30.655 0.965 RESID 49 (H): H 7.400 7.400 7.475 -0.075 RESID 50 (F): N 109.800 109.800 112.693 -2.893 RESID 50 (F): HA 5.230 5.230 4.947 0.283 RESID 50 (F): C 173.800 173.800 174.247 -0.447 RESID 50 (F): CA 56.660 56.660 56.533 0.127 RESID 50 (F): CB 41.000 41.000 39.837 1.163 RESID 50 (F): H 7.570 7.570 7.499 0.071 RESID 51 (V): N 127.810 127.810 121.543 6.267 RESID 51 (V): HA 4.370 4.370 4.836 -0.466 RESID 51 (V): C 174.500 174.500 175.048 -0.548 RESID 51 (V): CA 63.000 63.000 61.672 1.328 RESID 51 (V): CB 33.280 33.280 33.762 -0.482 RESID 51 (V): H 7.810 7.810 8.204 -0.394 RESID 52 (E): N 130.700 130.700 128.739 1.961 RESID 52 (E): HA 3.980 3.980 4.299 -0.319 RESID 52 (E): C 175.400 175.400 176.153 -0.753 RESID 52 (E): CA 58.100 58.100 58.203 -0.103 RESID 52 (E): CB 31.580 31.580 30.899 0.681 RESID 52 (E): H 9.380 9.380 8.939 0.441 RESID 53 (K): N 109.200 109.200 113.620 -4.420 RESID 53 (K): HA 4.800 4.800 4.770 0.030 RESID 53 (K): C 172.300 172.300 174.168 -1.868 RESID 53 (K): CA 54.840 54.840 54.771 0.069 RESID 53 (K): CB 34.250 34.250 35.642 -1.392 RESID 53 (K): H 7.190 7.190 7.406 -0.216 RESID 54 (V): N 120.380 120.380 117.562 2.818 RESID 54 (V): HA 4.770 4.770 4.596 0.174 RESID 54 (V): C 173.600 173.600 173.842 -0.242 RESID 54 (V): CA 61.040 61.040 61.387 -0.347 RESID 54 (V): CB 34.700 34.700 36.602 -1.902 RESID 54 (V): H 8.450 8.450 8.300 0.150 RESID 55 (V): N 126.920 126.920 122.672 4.248 RESID 55 (V): HA 4.700 4.700 4.824 -0.124 RESID 55 (V): C 173.800 173.800 173.726 0.074 RESID 55 (V): CA 60.870 60.870 60.827 0.043 RESID 55 (V): CB 34.100 34.100 36.964 -2.864 RESID 55 (V): H 9.260 9.260 9.019 0.241 RESID 56 (F): N 126.130 126.130 123.808 2.322 RESID 56 (F): HA 4.690 4.690 4.986 -0.296 RESID 56 (F): C 174.000 174.000 174.258 -0.258 RESID 56 (F): CA 56.580 56.580 56.777 -0.197 RESID 56 (F): CB 40.890 40.890 42.543 -1.653 RESID 56 (F): H 9.290 9.290 8.686 0.604 RESID 57 (H): N 124.180 124.180 124.045 0.135 RESID 57 (H): HA 4.800 4.800 5.000 -0.200 RESID 57 (H): C 174.700 174.700 174.950 -0.250 RESID 57 (H): CA 55.320 55.320 55.151 0.169 RESID 57 (H): CB 30.100 30.100 28.950 1.150 RESID 57 (H): H 8.690 8.690 8.485 0.205 RESID 58 (L): N 122.050 122.050 123.534 -1.484 RESID 58 (L): HA 4.240 4.240 4.293 -0.053 RESID 58 (L): C 174.400 174.400 176.969 -2.569 RESID 58 (L): CA 55.410 55.410 54.937 0.473 RESID 58 (L): CB 41.160 41.160 42.303 -1.143 RESID 58 (L): H 9.050 9.050 8.310 0.740 RESID 59 (H): N 118.510 118.510 118.147 0.363 RESID 59 (H): C 175.300 175.300 176.577 -1.277 RESID 59 (H): CA 59.110 59.110 56.754 2.357 RESID 59 (H): CB 30.930 30.930 30.420 0.510 RESID 59 (H): H 5.160 5.160 7.810 -2.650 RESID 60 (E): N 122.190 122.190 126.040 -3.850 RESID 60 (E): HA 3.960 3.960 4.043 -0.083 RESID 60 (E): C 175.130 175.130 176.915 -1.785 RESID 60 (E): CA 59.010 59.010 59.182 -0.172 RESID 60 (E): CB 28.820 28.820 28.409 0.411 RESID 60 (E): H 7.960 7.960 8.505 -0.545 RESID 61 (S): N 116.940 116.940 113.229 3.711 RESID 61 (S): HA 4.200 4.200 4.380 -0.180 RESID 61 (S): CA 60.010 60.010 59.803 0.207 RESID 61 (S): CB 63.140 63.140 63.646 -0.506 RESID 61 (S): H 8.540 8.540 8.245 0.295 RESID 62 (F): N 123.700 123.700 122.734 0.966 RESID 62 (F): HA 4.550 4.550 4.684 -0.134 RESID 62 (F): CA 57.940 57.940 55.448 2.492 RESID 62 (F): CB 38.400 38.400 38.886 -0.486 RESID 62 (F): H 8.640 8.640 8.123 0.517 RESID 63 (P): HA 4.410 4.410 4.478 -0.068 RESID 63 (P): C 176.400 176.400 176.011 0.389 RESID 63 (P): CA 62.600 62.600 63.321 -0.721 RESID 63 (P): CB 31.860 31.860 32.141 -0.281 RESID 64 (R): N 116.840 116.840 120.220 -3.380 RESID 64 (R): HA 4.100 4.100 4.109 -0.009 RESID 64 (R): CA 55.610 55.610 56.063 -0.453 RESID 64 (R): CB 28.830 28.830 28.658 0.172 RESID 64 (R): H 8.890 8.890 8.621 0.269 RESID 65 (P): HA 3.990 3.990 4.463 -0.473 RESID 65 (P): C 175.800 175.800 176.912 -1.112 RESID 65 (P): CA 65.810 65.810 63.811 1.999 RESID 65 (P): CB 31.880 31.880 32.102 -0.223 RESID 66 (K): N 119.035 119.035 120.506 -1.471 RESID 66 (K): HA 4.610 4.610 5.048 -0.438 RESID 66 (K): C 175.400 175.400 175.814 -0.414 RESID 66 (K): CA 55.453 55.453 55.355 0.098 RESID 66 (K): CB 31.730 31.730 32.143 -0.413 RESID 66 (K): H 7.630 7.630 7.939 -0.309 RESID 67 (R): N 127.394 127.394 127.775 -0.381 RESID 67 (R): HA 4.740 4.740 4.595 0.145 RESID 67 (R): C 174.500 174.500 175.062 -0.562 RESID 67 (R): CA 52.800 52.800 53.002 -0.202 RESID 67 (R): CB 29.714 29.714 30.512 -0.798 RESID 67 (R): H 8.855 8.855 8.709 0.146 RESID 68 (V): N 124.388 124.388 119.918 4.470 RESID 68 (V): HA 4.580 4.580 4.793 -0.213 RESID 68 (V): C 176.850 176.850 175.405 1.445 RESID 68 (V): CA 62.073 62.073 60.157 1.916 RESID 68 (V): CB 33.604 33.604 33.372 0.232 RESID 68 (V): H 8.681 8.681 8.429 0.252 RESID 69 (C): N 127.080 127.080 126.556 0.524 RESID 69 (C): HA 5.070 5.070 4.709 0.361 RESID 69 (C): CA 58.346 58.346 58.574 -0.228 RESID 69 (C): CB 30.770 30.770 29.702 1.068 RESID 69 (C): H 9.455 9.455 8.941 0.514 RESID 70 (K): N 125.480 125.480 123.631 1.849 RESID 70 (K): HA 4.490 4.490 4.512 -0.022 RESID 70 (K): C 174.300 174.300 175.544 -1.244 RESID 70 (K): CA 57.760 57.760 56.333 1.427 RESID 70 (K): CB 33.170 33.170 33.284 -0.114 RESID 70 (K): H 9.050 9.050 8.758 0.292 RESID 71 (D): N 116.940 116.940 120.140 -3.200 RESID 71 (D): HA 5.100 5.100 4.763 0.337 RESID 71 (D): CA 51.080 51.080 51.872 -0.792 RESID 71 (D): CB 43.380 43.380 40.837 2.542 RESID 71 (D): H 7.620 7.620 7.600 0.020 RESID 72 (P): HA 3.260 3.260 4.136 -0.876 RESID 72 (P): CA 60.650 60.650 62.810 -2.160 RESID 72 (P): CB 30.040 30.040 30.956 -0.916 RESID 73 (P): HA 4.100 4.100 4.186 -0.086 RESID 73 (P): C 174.700 174.700 176.312 -1.612 RESID 73 (P): CA 61.690 61.690 64.297 -2.607 RESID 73 (P): CB 34.040 34.040 31.110 2.929 RESID 74 (Y): N 125.400 125.400 125.167 0.233 RESID 74 (Y): HA 4.850 4.850 4.553 0.297 RESID 74 (Y): C 172.900 172.900 175.268 -2.368 RESID 74 (Y): CA 55.670 55.670 57.971 -2.301 RESID 74 (Y): CB 35.400 35.400 38.825 -3.425 RESID 74 (Y): H 8.960 8.960 8.341 0.619 RESID 75 (K): N 121.400 121.400 119.619 1.781 RESID 75 (K): HA 5.590 5.590 5.084 0.506 RESID 75 (K): C 173.800 173.800 174.184 -0.384 RESID 75 (K): CA 54.650 54.650 54.543 0.107 RESID 75 (K): CB 35.890 35.890 36.511 -0.621 RESID 75 (K): H 7.670 7.670 8.029 -0.359 RESID 76 (V): N 119.800 119.800 121.201 -1.401 RESID 76 (V): HA 3.890 3.890 4.156 -0.266 RESID 76 (V): C 173.900 173.900 174.452 -0.552 RESID 76 (V): CA 61.730 61.730 60.173 1.557 RESID 76 (V): CB 35.540 35.540 34.816 0.724 RESID 76 (V): H 8.180 8.180 7.746 0.434 RESID 77 (E): N 126.190 126.190 127.835 -1.645 RESID 77 (E): HA 4.950 4.950 4.986 -0.036 RESID 77 (E): C 174.700 174.700 174.945 -0.245 RESID 77 (E): CA 54.940 54.940 55.232 -0.292 RESID 77 (E): CB 31.550 31.550 31.147 0.403 RESID 77 (E): H 8.270 8.270 8.556 -0.286 RESID 78 (E): N 126.180 126.180 122.901 3.279 RESID 78 (E): HA 4.450 4.450 4.624 -0.174 RESID 78 (E): C 175.400 175.400 173.932 1.468 RESID 78 (E): CA 54.042 54.042 54.093 -0.051 RESID 78 (E): CB 37.100 37.100 33.938 3.162 RESID 78 (E): H 7.870 7.870 8.311 -0.441 RESID 79 (S): N 112.109 112.109 113.329 -1.220 RESID 79 (S): HA 5.560 5.560 5.391 0.169 RESID 79 (S): C 172.490 172.490 173.263 -0.773 RESID 79 (S): CA 57.754 57.754 56.315 1.439 RESID 79 (S): CB 65.861 65.861 65.424 0.437 RESID 79 (S): H 7.714 7.714 8.291 -0.577 RESID 80 (G): N 106.048 106.048 109.470 -3.422 RESID 80 (G): C 172.630 172.630 171.907 0.723 RESID 80 (G): CA 46.570 46.570 45.707 0.863 RESID 80 (G): H 8.828 8.828 8.963 -0.135 RESID 81 (Y): N 115.280 115.280 114.256 1.024 RESID 81 (Y): HA 5.680 5.680 5.301 0.379 RESID 81 (Y): C 174.100 174.100 173.988 0.112 RESID 81 (Y): CA 55.500 55.500 57.084 -1.584 RESID 81 (Y): CB 41.340 41.340 39.290 2.050 RESID 81 (Y): H 8.770 8.770 8.132 0.638 RESID 82 (A): N 122.350 122.350 122.572 -0.222 RESID 82 (A): HA 4.400 4.400 4.502 -0.102 RESID 82 (A): CA 52.040 52.040 51.761 0.279 RESID 82 (A): CB 22.400 22.400 21.144 1.256 RESID 82 (A): H 7.160 7.160 7.384 -0.224 RESID 83 (G): N 107.100 107.100 106.659 0.441 RESID 83 (G): C 172.500 172.500 173.492 -0.992 RESID 83 (G): CA 44.610 44.610 44.011 0.599 RESID 83 (G): H 8.220 8.220 8.199 0.021 RESID 84 (F): N 111.660 111.660 117.417 -5.757 RESID 84 (F): HA 4.690 4.690 4.658 0.032 RESID 84 (F): C 172.460 172.460 173.605 -1.145 RESID 84 (F): CA 56.500 56.500 56.484 0.016 RESID 84 (F): CB 38.580 38.580 39.948 -1.368 RESID 84 (F): H 7.700 7.700 8.250 -0.550 RESID 85 (I): N 117.810 117.810 121.517 -3.707 RESID 85 (I): HA 4.310 4.310 4.106 0.204 RESID 85 (I): CA 59.340 59.340 61.323 -1.983 RESID 85 (I): CB 35.260 35.260 37.293 -2.033 RESID 85 (I): H 8.340 8.340 8.634 -0.294 RESID 86 (L): N 108.130 108.130 129.357 -21.227 RESID 86 (L): HA 4.980 4.980 5.073 -0.093 RESID 86 (L): CA 53.200 53.200 51.110 2.090 RESID 86 (L): CB 45.300 45.300 45.942 -0.642 RESID 86 (L): H 9.900 9.900 8.922 0.978 RESID 87 (P): HA 5.100 5.100 4.488 0.612 RESID 87 (P): C 175.340 175.340 175.838 -0.498 RESID 87 (P): CA 63.110 63.110 63.023 0.087 RESID 87 (P): CB 31.560 31.560 30.613 0.947 RESID 88 (I): N 126.000 126.000 125.946 0.054 RESID 88 (I): HA 4.790 4.790 4.229 0.561 RESID 88 (I): C 176.100 176.100 175.025 1.075 RESID 88 (I): CA 60.560 60.560 60.373 0.187 RESID 88 (I): CB 42.000 42.000 40.062 1.938 RESID 88 (I): H 9.380 9.380 8.844 0.536 RESID 89 (E): N 123.900 123.900 125.248 -1.348 RESID 89 (E): HA 5.200 5.200 5.228 -0.028 RESID 89 (E): C 173.800 173.800 175.488 -1.688 RESID 89 (E): CA 53.970 53.970 54.436 -0.466 RESID 89 (E): CB 34.380 34.380 33.292 1.088 RESID 89 (E): H 9.320 9.320 8.916 0.404 RESID 90 (V): N 123.980 123.980 123.687 0.293 RESID 90 (V): HA 4.160 4.160 4.171 -0.011 RESID 90 (V): C 174.800 174.800 174.681 0.119 RESID 90 (V): CA 61.990 61.990 61.184 0.806 RESID 90 (V): CB 32.490 32.490 31.956 0.534 RESID 90 (V): H 8.630 8.630 8.310 0.320 RESID 91 (Y): N 124.230 124.230 127.584 -3.354 RESID 91 (Y): HA 4.660 4.660 4.425 0.235 RESID 91 (Y): C 176.800 176.800 175.742 1.058 RESID 91 (Y): CA 56.700 56.700 57.865 -1.165 RESID 91 (Y): CB 40.240 40.240 38.698 1.542 RESID 91 (Y): H 8.640 8.640 8.945 -0.305 RESID 92 (F): N 121.200 121.200 123.060 -1.860 RESID 92 (F): HA 5.660 5.660 5.267 0.393 RESID 92 (F): CA 56.510 56.510 55.343 1.167 RESID 92 (F): CB 42.700 42.700 41.712 0.988 RESID 92 (F): H 8.750 8.750 8.952 -0.202 RESID 93 (K): N 123.450 123.450 122.378 1.072 RESID 93 (K): HA 4.600 4.600 4.733 -0.133 RESID 93 (K): C 174.200 174.200 175.298 -1.098 RESID 93 (K): CA 55.180 55.180 55.641 -0.461 RESID 93 (K): CB 31.680 31.680 32.506 -0.826 RESID 93 (K): H 8.560 8.560 9.089 -0.529 RESID 94 (N): N 118.800 118.800 122.112 -3.312 RESID 94 (N): HA 4.440 4.440 4.804 -0.364 RESID 94 (N): CA 51.210 51.210 52.573 -1.363 RESID 94 (N): CB 39.800 39.800 41.582 -1.782 RESID 94 (N): H 7.820 7.820 8.350 -0.530 RESID 95 (K): HA 4.330 4.330 4.323 0.007 RESID 95 (K): C 175.800 175.800 175.930 -0.130 RESID 95 (K): CA 56.210 56.210 56.846 -0.637 RESID 95 (K): CB 33.010 33.010 33.019 -0.009 RESID 96 (E): N 118.330 118.330 120.250 -1.920 RESID 96 (E): HA 4.510 4.510 4.282 0.228 RESID 96 (E): C 173.200 173.200 175.593 -2.393 RESID 96 (E): CA 54.100 54.100 55.436 -1.336 RESID 96 (E): CB 31.470 31.470 29.285 2.185 RESID 96 (E): H 7.120 7.120 7.787 -0.667 RESID 97 (E): N 115.630 115.630 120.268 -4.638 RESID 97 (E): HA 4.430 4.430 4.128 0.302 RESID 97 (E): CA 54.860 54.860 55.814 -0.954 RESID 97 (E): CB 29.270 29.270 28.541 0.729 RESID 97 (E): H 8.060 8.060 8.225 -0.165 RESID 98 (P): HA 5.000 5.000 4.224 0.776 RESID 98 (P): C 175.900 175.900 176.391 -0.491 RESID 98 (P): CA 62.160 62.160 63.898 -1.738 RESID 98 (P): CB 34.000 34.000 32.159 1.841 RESID 99 (R): N 122.800 122.800 119.543 3.257 RESID 99 (R): HA 4.630 4.630 4.370 0.260 RESID 99 (R): C 175.800 175.800 175.582 0.218 RESID 99 (R): CA 56.490 56.490 56.316 0.174 RESID 99 (R): CB 30.410 30.410 30.539 -0.129 RESID 99 (R): H 8.602 8.602 8.647 -0.045 RESID 100 (K): N 113.220 113.220 116.793 -3.573 RESID 100 (K): HA 4.940 4.940 4.339 0.601 RESID 100 (K): C 174.100 174.100 174.235 -0.135 RESID 100 (K): CA 53.910 53.910 54.424 -0.514 RESID 100 (K): CB 34.720 34.720 35.522 -0.802 RESID 100 (K): H 7.650 7.650 7.418 0.232 RESID 101 (V): N 116.230 116.230 120.736 -4.506 RESID 101 (V): HA 4.270 4.270 4.225 0.045 RESID 101 (V): C 171.600 171.600 173.601 -2.001 RESID 101 (V): CA 60.260 60.260 59.423 0.837 RESID 101 (V): CB 35.180 35.180 34.995 0.185 RESID 101 (V): H 8.120 8.120 7.976 0.144 RESID 102 (R): N 124.980 124.980 127.491 -2.511 RESID 102 (R): HA 5.160 5.160 4.856 0.304 RESID 102 (R): C 174.340 174.340 175.107 -0.767 RESID 102 (R): CA 53.750 53.750 54.472 -0.722 RESID 102 (R): CB 33.350 33.350 31.431 1.919 RESID 102 (R): H 7.930 7.930 8.346 -0.416 RESID 103 (F): N 124.590 124.590 126.550 -1.960 RESID 103 (F): HA 4.792 4.792 4.756 0.036 RESID 103 (F): C 174.280 174.280 174.709 -0.429 RESID 103 (F): CA 55.980 55.980 55.021 0.959 RESID 103 (F): CB 42.250 42.250 39.994 2.256 RESID 103 (F): H 9.390 9.390 9.118 0.272 RESID 104 (D): N 124.700 124.700 126.768 -2.068 RESID 104 (D): HA 4.799 4.799 4.614 0.185 RESID 104 (D): C 174.500 174.500 174.927 -0.427 RESID 104 (D): CA 54.390 54.390 54.770 -0.380 RESID 104 (D): CB 40.230 40.230 39.915 0.315 RESID 104 (D): H 9.010 9.010 8.956 0.054 RESID 105 (Y): N 129.840 129.840 125.399 4.441 RESID 105 (Y): HA 4.100 4.100 4.505 -0.405 RESID 105 (Y): C 173.100 173.100 174.011 -0.911 RESID 105 (Y): CA 58.680 58.680 57.786 0.894 RESID 105 (Y): CB 41.850 41.850 40.802 1.048 RESID 105 (Y): H 8.140 8.140 8.310 -0.170 RESID 106 (D): N 126.800 126.800 127.986 -1.186 RESID 106 (D): HA 4.220 4.220 4.448 -0.228 RESID 106 (D): C 172.900 172.900 174.651 -1.751 RESID 106 (D): CA 53.510 53.510 53.463 0.047 RESID 106 (D): CB 39.500 39.500 40.844 -1.344 RESID 106 (D): H 7.730 7.730 8.214 -0.484 RESID 107 (L): N 132.150 132.150 128.437 3.713 RESID 107 (L): HA 2.840 2.840 3.597 -0.757 RESID 107 (L): C 172.100 172.100 174.844 -2.744 RESID 107 (L): CA 53.700 53.700 54.013 -0.313 RESID 107 (L): CB 39.240 39.240 41.588 -2.348 RESID 107 (L): H 7.770 7.770 7.653 0.117 RESID 108 (F): N 118.960 118.960 121.900 -2.940 RESID 108 (F): HA 4.690 4.690 4.879 -0.189 RESID 108 (F): C 174.300 174.300 173.302 0.998 RESID 108 (F): CA 54.690 54.690 55.337 -0.647 RESID 108 (F): CB 40.290 40.290 41.542 -1.252 RESID 108 (F): H 6.060 6.060 7.279 -1.219 RESID 109 (L): N 118.900 118.900 121.793 -2.893 RESID 109 (L): HA 4.400 4.400 4.691 -0.291 RESID 109 (L): CA 52.160 52.160 53.321 -1.161 RESID 109 (L): CB 43.080 43.080 45.157 -2.077 RESID 109 (L): H 8.388 8.388 8.287 0.101 RESID 111 (L): HA 4.440 4.440 4.511 -0.071 RESID 111 (L): C 177.300 177.300 177.444 -0.144 RESID 111 (L): CA 54.220 54.220 55.076 -0.856 RESID 111 (L): CB 43.870 43.870 42.997 0.873 RESID 112 (E): N 120.660 120.660 120.661 -0.001 RESID 112 (E): HA 4.170 4.170 4.107 0.063 RESID 112 (E): CA 58.460 58.460 57.725 0.735 RESID 112 (E): CB 29.690 29.690 29.401 0.289 RESID 112 (E): H 8.780 8.780 8.784 -0.004 RESID 113 (G): C 173.900 173.900 174.096 -0.196 RESID 113 (G): CA 44.950 44.950 44.876 0.074 RESID 114 (H): N 120.890 120.890 120.501 0.389 RESID 114 (H): HA 4.906 4.906 4.921 -0.015 RESID 114 (H): CA 54.770 54.770 54.111 0.659 RESID 114 (H): CB 30.590 30.590 32.497 -1.907 RESID 114 (H): H 7.934 7.934 7.886 0.048 RESID 115 (P): HA 4.800 4.800 4.350 0.450 RESID 115 (P): CA 62.090 62.090 63.009 -0.919 RESID 115 (P): CB 30.680 30.680 31.282 -0.602 RESID 116 (P): C 176.600 176.600 176.507 0.093 RESID 116 (P): CB 32.300 32.300 32.457 -0.157 RESID 117 (V): N 127.480 127.480 119.754 7.726 RESID 117 (V): HA 3.790 3.790 4.164 -0.374 RESID 117 (V): CA 62.700 62.700 61.447 1.253 RESID 117 (V): CB 33.200 33.200 33.206 -0.006 RESID 117 (V): H 8.890 8.890 8.398 0.492 RESID 118 (N): HA 4.990 4.990 4.982 0.008 RESID 118 (N): C 172.700 172.700 173.559 -0.859 RESID 118 (N): CA 53.360 53.360 53.183 0.177 RESID 118 (N): CB 39.200 39.200 39.951 -0.751 RESID 119 (H): N 124.930 124.930 126.147 -1.217 RESID 119 (H): HA 4.820 4.820 5.046 -0.226 RESID 119 (H): C 173.500 173.500 172.786 0.714 RESID 119 (H): CA 56.970 56.970 55.159 1.811 RESID 119 (H): CB 34.670 34.670 34.124 0.546 RESID 119 (H): H 8.790 8.790 8.846 -0.056 RESID 120 (L): N 128.280 128.280 123.127 5.153 RESID 120 (L): HA 4.950 4.950 5.176 -0.226 RESID 120 (L): C 174.030 174.030 174.729 -0.699 RESID 120 (L): CA 54.440 54.440 53.463 0.977 RESID 120 (L): CB 46.600 46.600 46.500 0.100 RESID 120 (L): H 7.460 7.460 8.036 -0.576 RESID 121 (R): N 128.060 128.060 121.819 6.241 RESID 121 (R): HA 4.640 4.640 4.533 0.107 RESID 121 (R): C 173.400 173.400 173.373 0.027 RESID 121 (R): CA 54.360 54.360 54.714 -0.354 RESID 121 (R): CB 34.260 34.260 33.462 0.797 RESID 121 (R): H 9.860 9.860 9.065 0.795 RESID 122 (C): N 125.290 125.290 124.970 0.320 RESID 122 (C): HA 5.020 5.020 4.657 0.363 RESID 122 (C): C 174.600 174.600 175.210 -0.610 RESID 122 (C): CA 58.290 58.290 57.794 0.496 RESID 122 (C): CB 28.030 28.030 26.984 1.046 RESID 122 (C): H 8.835 8.835 8.645 0.190 RESID 123 (E): N 125.920 125.920 124.977 0.943 RESID 123 (E): HA 4.680 4.680 4.456 0.224 RESID 123 (E): C 174.500 174.500 175.034 -0.534 RESID 123 (E): CA 54.420 54.420 54.871 -0.451 RESID 123 (E): CB 32.583 32.583 31.637 0.946 RESID 123 (E): H 8.970 8.970 9.085 -0.115 RESID 124 (K): N 121.837 121.837 122.012 -0.175 RESID 124 (K): HA 4.960 4.960 4.864 0.096 RESID 124 (K): C 175.700 175.700 175.673 0.027 RESID 124 (K): CA 55.357 55.357 55.109 0.248 RESID 124 (K): CB 34.189 34.189 34.340 -0.151 RESID 124 (K): H 8.652 8.652 8.388 0.264 RESID 125 (L): N 127.000 127.000 129.872 -2.872 RESID 125 (L): HA 4.650 4.650 4.611 0.039 RESID 125 (L): C 175.110 175.110 175.393 -0.283 RESID 125 (L): CA 53.854 53.854 53.834 0.020 RESID 125 (L): CB 44.267 44.267 43.498 0.768 RESID 125 (L): H 9.175 9.175 9.192 -0.017 RESID 126 (T): N 117.779 117.779 120.008 -2.229 RESID 126 (T): HA 4.650 4.650 4.396 0.254 RESID 126 (T): C 173.200 173.200 173.534 -0.334 RESID 126 (T): CA 62.036 62.036 61.492 0.544 RESID 126 (T): CB 70.284 70.284 69.066 1.218 RESID 126 (T): H 8.331 8.331 8.438 -0.107 RESID 127 (F): N 126.576 126.576 127.099 -0.523 RESID 127 (F): HA 4.590 4.590 4.641 -0.051 RESID 127 (F): C 174.860 174.860 174.640 0.220 RESID 127 (F): CA 56.864 56.864 56.780 0.084 RESID 127 (F): CB 39.000 39.000 39.465 -0.465 RESID 127 (F): H 9.051 9.051 8.543 0.508 RESID 128 (N): N 123.040 123.040 123.894 -0.854 RESID 128 (N): HA 4.620 4.620 4.701 -0.081 RESID 128 (N): CA 54.480 54.480 54.069 0.411 RESID 128 (N): CB 39.460 39.460 38.730 0.730 RESID 128 (N): H 8.880 8.880 8.812 0.068 RESID 129 (N): HA 4.760 4.760 4.526 0.234 RESID 129 (N): CA 52.900 52.900 53.479 -0.579 RESID 129 (N): CB 38.730 38.730 37.390 1.340 RESID 130 (P): HA 4.790 4.790 4.641 0.149 RESID 130 (P): C 177.470 177.470 176.854 0.616 RESID 130 (P): CA 62.574 62.574 62.475 0.099 RESID 130 (P): CB 32.310 32.310 32.703 -0.393 RESID 131 (T): N 113.400 113.400 115.242 -1.842 RESID 131 (T): HA 4.300 4.300 4.160 0.140 RESID 131 (T): C 175.200 175.200 176.168 -0.968 RESID 131 (T): CA 62.200 62.200 61.762 0.438 RESID 131 (T): CB 70.600 70.600 70.481 0.119 RESID 131 (T): H 8.950 8.950 8.281 0.669 RESID 132 (E): N 122.199 122.199 125.416 -3.217 RESID 132 (E): HA 4.010 4.010 3.970 0.040 RESID 132 (E): C 178.700 178.700 178.288 0.412 RESID 132 (E): CA 60.294 60.294 60.304 -0.010 RESID 132 (E): CB 29.161 29.161 29.645 -0.485 RESID 132 (E): H 8.932 8.932 9.002 -0.070 RESID 133 (D): N 116.324 116.324 119.412 -3.088 RESID 133 (D): HA 4.330 4.330 4.374 -0.044 RESID 133 (D): C 177.800 177.800 178.607 -0.807 RESID 133 (D): CA 57.546 57.546 57.739 -0.193 RESID 133 (D): CB 41.823 41.823 40.359 1.464 RESID 133 (D): H 8.490 8.490 7.971 0.519 RESID 134 (F): N 119.914 119.914 121.359 -1.445 RESID 134 (F): HA 4.610 4.610 4.214 0.396 RESID 134 (F): C 177.300 177.300 177.284 0.016 RESID 134 (F): CA 59.538 59.538 59.834 -0.296 RESID 134 (F): CB 39.200 39.200 38.831 0.369 RESID 134 (F): H 7.787 7.787 7.546 0.241 RESID 135 (R): N 119.794 119.794 120.235 -0.441 RESID 135 (R): HA 3.350 3.350 3.581 -0.231 RESID 135 (R): C 177.370 177.370 178.310 -0.940 RESID 135 (R): CA 60.376 60.376 60.068 0.308 RESID 135 (R): CB 30.396 30.396 30.005 0.391 RESID 135 (R): H 9.087 9.087 8.877 0.210 RESID 136 (R): N 114.554 114.554 118.542 -3.988 RESID 136 (R): HA 3.820 3.820 3.891 -0.071 RESID 136 (R): C 178.950 178.950 178.801 0.149 RESID 136 (R): CA 59.800 59.800 59.892 -0.092 RESID 136 (R): CB 30.217 30.217 30.117 0.100 RESID 136 (R): H 7.747 7.747 8.378 -0.631 RESID 137 (K): N 118.298 118.298 119.421 -1.123 RESID 137 (K): HA 3.900 3.900 3.971 -0.071 RESID 137 (K): C 177.980 177.980 179.018 -1.038 RESID 137 (K): CA 60.395 60.395 59.613 0.782 RESID 137 (K): CB 32.447 32.447 32.392 0.055 RESID 137 (K): H 7.154 7.154 7.479 -0.325 RESID 138 (L): N 117.159 117.159 118.661 -1.502 RESID 138 (L): HA 3.420 3.420 3.656 -0.236 RESID 138 (L): C 179.100 179.100 178.484 0.616 RESID 138 (L): CA 57.231 57.231 57.067 0.164 RESID 138 (L): CB 42.328 42.328 41.376 0.952 RESID 138 (L): H 7.709 7.709 7.748 -0.039 RESID 139 (L): N 115.158 115.158 117.408 -2.250 RESID 139 (L): HA 4.150 4.150 4.062 0.088 RESID 139 (L): C 177.600 177.600 178.701 -1.101 RESID 139 (L): CA 55.529 55.529 56.836 -1.307 RESID 139 (L): CB 41.744 41.744 41.838 -0.094 RESID 139 (L): H 7.507 7.507 7.780 -0.273 RESID 140 (K): N 120.256 120.256 118.012 2.244 RESID 140 (K): HA 4.110 4.110 3.997 0.113 RESID 140 (K): C 175.800 175.800 176.910 -1.110 RESID 140 (K): CA 57.052 57.052 57.211 -0.159 RESID 140 (K): CB 32.646 32.646 32.284 0.362 RESID 140 (K): H 7.304 7.304 7.544 -0.240 N HA C CA CB H RESID 5 (A): 1.747 0.128 ----- -1.002 0.222 0.129 RESID 6 (S): ----- -0.136 ----- 0.994 -0.154 ----- RESID 7 (S): ----- -0.112 ----- -0.504 1.050 ----- RESID 8 (C): ----- -0.175 0.323 1.594 -0.444 ----- RESID 9 (A): -4.342 -0.325 0.686 1.659 -0.087 -0.654 RESID 10 (V): -4.585 0.164 -1.197 -0.029 2.635 -0.082 RESID 11 (Q): -1.459 0.250 0.055 -0.427 1.923 0.026 RESID 12 (V): -0.171 0.196 -0.993 0.300 2.098 -0.133 RESID 13 (K): -4.176 -0.162 -0.813 0.413 1.731 -0.361 RESID 14 (L): -5.837 -0.356 -0.556 -0.104 1.406 0.445 RESID 15 (E): -2.756 -0.287 -1.266 0.896 -0.912 -0.217 RESID 16 (L): -2.266 -0.254 -1.654 0.281 2.544 0.241 RESID 17 (G): -0.382 ----- -2.048 1.725 ----- -1.324 RESID 18 (H): -7.451 -0.117 -0.252 -0.962 1.572 -0.813 RESID 19 (R): -4.050 0.127 1.576 -0.339 -0.489 -0.056 RESID 20 (A): -1.624 0.070 0.572 1.185 0.741 -0.243 RESID 21 (Q): -1.058 0.385 ----- -0.431 0.455 0.021 RESID 22 (V): ----- -0.937 0.401 1.973 -1.300 ----- RESID 23 (R): 2.012 -0.460 ----- 1.627 1.113 0.497 RESID 24 (K): ----- -0.094 0.678 0.853 -0.584 ----- RESID 25 (K): -2.919 0.168 ----- -0.271 1.035 0.119 RESID 26 (P): ----- 0.209 0.548 -0.138 0.015 ----- RESID 27 (T): -3.087 0.265 0.392 0.374 1.395 0.214 RESID 28 (V): -2.051 0.077 0.968 0.059 -0.261 0.352 RESID 29 (E): -2.034 -0.160 0.299 1.895 -0.979 -0.019 RESID 30 (G): -1.506 ----- 1.233 -0.697 ----- 0.269 RESID 31 (F): 0.622 -0.244 0.517 1.478 -3.999 0.155 RESID 32 (T): -3.963 -0.148 0.794 -0.027 0.330 -1.477 RESID 33 (H): -0.034 0.460 0.323 0.075 3.890 0.282 RESID 34 (D): -4.443 -0.060 0.066 -0.656 -0.401 -0.072 RESID 35 (W): -1.271 0.214 1.623 0.011 1.974 0.292 RESID 36 (M): -0.389 -0.222 -0.602 0.532 -1.553 0.017 RESID 37 (V): 5.240 0.195 -1.952 -1.199 1.256 0.329 RESID 38 (F): -1.371 0.587 -2.084 -0.616 -0.519 -0.703 RESID 39 (V): -4.490 -0.686 0.270 1.754 1.525 -0.787 RESID 40 (R): 0.678 0.266 -0.089 -0.330 1.376 1.399 RESID 41 (G): 0.979 ----- ----- 1.449 ----- 0.334 RESID 42 (P): ----- -0.013 0.671 0.532 -0.671 ----- RESID 43 (E): 0.778 -0.311 -1.219 -0.948 -1.105 0.282 RESID 44 (H): -3.377 0.047 0.697 0.238 -0.407 -0.315 RESID 45 (S): -1.125 0.029 -0.434 1.609 1.242 0.173 RESID 46 (N): -0.639 0.081 0.735 0.080 -2.095 0.805 RESID 47 (I): -6.889 0.668 -0.729 0.065 -1.361 -0.499 RESID 48 (Q): 2.842 0.155 -1.599 -0.445 -0.531 0.149 RESID 49 (H): -2.213 0.163 -0.420 -0.134 0.965 -0.075 RESID 50 (F): -2.893 0.283 -0.447 0.127 1.163 0.071 RESID 51 (V): 6.267 -0.466 -0.548 1.328 -0.482 -0.394 RESID 52 (E): 1.961 -0.319 -0.753 -0.103 0.681 0.441 RESID 53 (K): -4.420 0.030 -1.868 0.069 -1.392 -0.216 RESID 54 (V): 2.818 0.174 -0.242 -0.347 -1.902 0.150 RESID 55 (V): 4.248 -0.124 0.074 0.043 -2.864 0.241 RESID 56 (F): 2.322 -0.296 -0.258 -0.197 -1.653 0.604 RESID 57 (H): 0.135 -0.200 -0.250 0.169 1.150 0.205 RESID 58 (L): -1.484 -0.053 -2.569 0.473 -1.143 0.740 RESID 59 (H): 0.363 ----- -1.277 2.357 0.510 -2.650 RESID 60 (E): -3.850 -0.083 -1.785 -0.172 0.411 -0.545 RESID 61 (S): 3.711 -0.180 ----- 0.207 -0.506 0.295 RESID 62 (F): 0.966 -0.134 ----- 2.492 -0.486 0.517 RESID 63 (P): ----- -0.068 0.389 -0.721 -0.281 ----- RESID 64 (R): -3.380 -0.009 ----- -0.453 0.172 0.269 RESID 65 (P): ----- -0.473 -1.112 1.999 -0.223 ----- RESID 66 (K): -1.471 -0.438 -0.414 0.098 -0.413 -0.309 RESID 67 (R): -0.381 0.145 -0.562 -0.202 -0.798 0.146 RESID 68 (V): 4.470 -0.213 1.445 1.916 0.232 0.252 RESID 69 (C): 0.524 0.361 ----- -0.228 1.068 0.514 RESID 70 (K): 1.849 -0.022 -1.244 1.427 -0.114 0.292 RESID 71 (D): -3.200 0.337 ----- -0.792 2.542 0.020 RESID 72 (P): ----- -0.876 ----- -2.160 -0.916 ----- RESID 73 (P): ----- -0.086 -1.612 -2.607 2.929 ----- RESID 74 (Y): 0.233 0.297 -2.368 -2.301 -3.425 0.619 RESID 75 (K): 1.781 0.506 -0.384 0.107 -0.621 -0.359 RESID 76 (V): -1.401 -0.266 -0.552 1.557 0.724 0.434 RESID 77 (E): -1.645 -0.036 -0.245 -0.292 0.403 -0.286 RESID 78 (E): 3.279 -0.174 1.468 -0.051 3.162 -0.441 RESID 79 (S): -1.220 0.169 -0.773 1.439 0.437 -0.577 RESID 80 (G): -3.422 ----- 0.723 0.863 ----- -0.135 RESID 81 (Y): 1.024 0.379 0.112 -1.584 2.050 0.638 RESID 82 (A): -0.222 -0.102 ----- 0.279 1.256 -0.224 RESID 83 (G): 0.441 ----- -0.992 0.599 ----- 0.021 RESID 84 (F): -5.757 0.032 -1.145 0.016 -1.368 -0.550 RESID 85 (I): -3.707 0.204 ----- -1.983 -2.033 -0.294 RESID 86 (L): -21.227 -0.093 ----- 2.090 -0.642 0.978 RESID 87 (P): ----- 0.612 -0.498 0.087 0.947 ----- RESID 88 (I): 0.054 0.561 1.075 0.187 1.938 0.536 RESID 89 (E): -1.348 -0.028 -1.688 -0.466 1.088 0.404 RESID 90 (V): 0.293 -0.011 0.119 0.806 0.534 0.320 RESID 91 (Y): -3.354 0.235 1.058 -1.165 1.542 -0.305 RESID 92 (F): -1.860 0.393 ----- 1.167 0.988 -0.202 RESID 93 (K): 1.072 -0.133 -1.098 -0.461 -0.826 -0.529 RESID 94 (N): -3.312 -0.364 ----- -1.363 -1.782 -0.530 RESID 95 (K): ----- 0.007 -0.130 -0.637 -0.009 ----- RESID 96 (E): -1.920 0.228 -2.393 -1.336 2.185 -0.667 RESID 97 (E): -4.638 0.302 ----- -0.954 0.729 -0.165 RESID 98 (P): ----- 0.776 -0.491 -1.738 1.841 ----- RESID 99 (R): 3.257 0.260 0.218 0.174 -0.129 -0.045 RESID 100 (K): -3.573 0.601 -0.135 -0.514 -0.802 0.232 RESID 101 (V): -4.506 0.045 -2.001 0.837 0.185 0.144 RESID 102 (R): -2.511 0.304 -0.767 -0.722 1.919 -0.416 RESID 103 (F): -1.960 0.036 -0.429 0.959 2.256 0.272 RESID 104 (D): -2.068 0.185 -0.427 -0.380 0.315 0.054 RESID 105 (Y): 4.441 -0.405 -0.911 0.894 1.048 -0.170 RESID 106 (D): -1.186 -0.228 -1.751 0.047 -1.344 -0.484 RESID 107 (L): 3.713 -0.757 -2.744 -0.313 -2.348 0.117 RESID 108 (F): -2.940 -0.189 0.998 -0.647 -1.252 -1.219 RESID 109 (L): -2.893 -0.291 ----- -1.161 -2.077 0.101 RESID 111 (L): ----- -0.071 -0.144 -0.856 0.873 ----- RESID 112 (E): -0.001 0.063 ----- 0.735 0.289 -0.004 RESID 113 (G): ----- ----- -0.196 0.074 ----- ----- RESID 114 (H): 0.389 -0.015 ----- 0.659 -1.907 0.048 RESID 115 (P): ----- 0.450 ----- -0.919 -0.602 ----- RESID 116 (P): ----- ----- 0.093 ----- -0.157 ----- RESID 117 (V): 7.726 -0.374 ----- 1.253 -0.006 0.492 RESID 118 (N): ----- 0.008 -0.859 0.177 -0.751 ----- RESID 119 (H): -1.217 -0.226 0.714 1.811 0.546 -0.056 RESID 120 (L): 5.153 -0.226 -0.699 0.977 0.100 -0.576 RESID 121 (R): 6.241 0.107 0.027 -0.354 0.797 0.795 RESID 122 (C): 0.320 0.363 -0.610 0.496 1.046 0.190 RESID 123 (E): 0.943 0.224 -0.534 -0.451 0.946 -0.115 RESID 124 (K): -0.175 0.096 0.027 0.248 -0.151 0.264 RESID 125 (L): -2.872 0.039 -0.283 0.020 0.768 -0.017 RESID 126 (T): -2.229 0.254 -0.334 0.544 1.218 -0.107 RESID 127 (F): -0.523 -0.051 0.220 0.084 -0.465 0.508 RESID 128 (N): -0.854 -0.081 ----- 0.411 0.730 0.068 RESID 129 (N): ----- 0.234 ----- -0.579 1.340 ----- RESID 130 (P): ----- 0.149 0.616 0.099 -0.393 ----- RESID 131 (T): -1.842 0.140 -0.968 0.438 0.119 0.669 RESID 132 (E): -3.217 0.040 0.412 -0.010 -0.485 -0.070 RESID 133 (D): -3.088 -0.044 -0.807 -0.193 1.464 0.519 RESID 134 (F): -1.445 0.396 0.016 -0.296 0.369 0.241 RESID 135 (R): -0.441 -0.231 -0.940 0.308 0.391 0.210 RESID 136 (R): -3.988 -0.071 0.149 -0.092 0.100 -0.631 RESID 137 (K): -1.123 -0.071 -1.038 0.782 0.055 -0.325 RESID 138 (L): -1.502 -0.236 0.616 0.164 0.952 -0.039 RESID 139 (L): -2.250 0.088 -1.101 -1.307 -0.094 -0.273 RESID 140 (K): 2.244 0.113 -1.110 -0.159 0.362 -0.240 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 114 Average Difference: 1.047 +/- 3.430 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 139 Average Difference: 0.006 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 110 Average Difference: 0.378 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 135 Average Difference: -0.134 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 130 Average Difference: -0.206 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 114 Average Difference: 0.016 +/- 0.519 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.772 -0.972 RESID 4 (M): CA 55.350 55.350 56.008 -0.659 RESID 4 (M): CB 32.880 32.880 33.068 -0.188 RESID 5 (A): N 125.230 125.230 121.905 3.325 RESID 5 (A): HA 4.350 4.350 4.284 0.066 RESID 5 (A): CA 52.430 52.430 52.909 -0.479 RESID 5 (A): CB 19.370 19.370 18.987 0.383 RESID 5 (A): H 8.320 8.320 8.035 0.285 RESID 6 (S): HA 4.490 4.490 4.431 0.058 RESID 6 (S): CA 58.200 58.200 57.837 0.363 RESID 6 (S): CB 63.700 63.700 63.517 0.183 RESID 7 (S): HA 4.530 4.530 4.874 -0.344 RESID 7 (S): CA 58.200 58.200 57.616 0.584 RESID 7 (S): CB 63.700 63.700 63.041 0.659 RESID 8 (C): HA 4.610 4.610 4.798 -0.188 RESID 8 (C): C 173.500 173.500 173.323 0.177 RESID 8 (C): CA 58.340 58.340 56.576 1.764 RESID 8 (C): CB 28.490 28.490 29.587 -1.097 RESID 9 (A): N 124.700 124.700 129.759 -5.059 RESID 9 (A): HA 4.790 4.790 5.027 -0.237 RESID 9 (A): C 177.400 177.400 176.959 0.441 RESID 9 (A): CA 52.070 52.070 50.655 1.415 RESID 9 (A): CB 20.629 20.629 20.024 0.605 RESID 9 (A): H 7.960 7.960 8.712 -0.752 RESID 10 (V): N 120.124 120.124 124.868 -4.744 RESID 10 (V): HA 4.290 4.290 4.110 0.180 RESID 10 (V): C 173.900 173.900 175.088 -1.188 RESID 10 (V): CA 61.550 61.550 61.602 -0.052 RESID 10 (V): CB 34.900 34.900 32.320 2.580 RESID 10 (V): H 8.424 8.424 8.596 -0.172 RESID 11 (Q): N 125.818 125.818 126.795 -0.977 RESID 11 (Q): HA 5.560 5.560 5.407 0.153 RESID 11 (Q): C 175.400 175.400 175.234 0.166 RESID 11 (Q): CA 54.123 54.123 54.560 -0.437 RESID 11 (Q): CB 32.029 32.029 30.549 1.480 RESID 11 (Q): H 8.636 8.636 8.549 0.087 RESID 12 (V): N 119.106 119.106 118.741 0.365 RESID 12 (V): HA 4.630 4.630 4.393 0.237 RESID 12 (V): C 173.800 173.800 174.682 -0.882 RESID 12 (V): CA 59.800 59.800 59.261 0.539 RESID 12 (V): CB 35.711 35.711 34.011 1.700 RESID 12 (V): H 8.827 8.827 8.997 -0.170 RESID 13 (K): N 121.700 121.700 124.916 -3.216 RESID 13 (K): HA 5.200 5.200 5.329 -0.129 RESID 13 (K): C 175.030 175.030 175.905 -0.875 RESID 13 (K): CA 55.430 55.430 54.956 0.474 RESID 13 (K): CB 35.920 35.920 34.361 1.559 RESID 13 (K): H 8.234 8.234 8.527 -0.293 RESID 14 (L): N 119.100 119.100 124.604 -5.504 RESID 14 (L): HA 4.950 4.950 5.293 -0.343 RESID 14 (L): C 175.110 175.110 175.347 -0.237 RESID 14 (L): CA 53.357 53.357 53.403 -0.046 RESID 14 (L): CB 46.921 46.921 46.052 0.869 RESID 14 (L): H 8.840 8.840 8.388 0.452 RESID 15 (E): N 120.978 120.978 122.496 -1.518 RESID 15 (E): HA 4.990 4.990 5.294 -0.304 RESID 15 (E): C 173.800 173.800 175.004 -1.204 RESID 15 (E): CA 55.428 55.428 54.490 0.938 RESID 15 (E): CB 31.826 31.826 32.962 -1.136 RESID 15 (E): H 9.181 9.181 9.281 -0.100 RESID 16 (L): N 124.438 124.438 126.637 -2.199 RESID 16 (L): HA 5.110 5.110 5.384 -0.274 RESID 16 (L): C 174.700 174.700 176.309 -1.609 RESID 16 (L): CA 53.076 53.076 52.786 0.290 RESID 16 (L): CB 44.892 44.892 42.449 2.443 RESID 16 (L): H 8.891 8.891 8.555 0.336 RESID 17 (G): N 108.067 108.067 108.554 -0.487 RESID 17 (G): C 170.350 170.350 172.379 -2.029 RESID 17 (G): CA 46.984 46.984 45.308 1.676 RESID 17 (G): H 7.227 7.227 8.554 -1.327 RESID 18 (H): N 111.200 111.200 118.541 -7.341 RESID 18 (H): HA 5.620 5.620 5.772 -0.152 RESID 18 (H): C 172.400 172.400 172.685 -0.285 RESID 18 (H): CA 54.940 54.940 55.790 -0.850 RESID 18 (H): CB 34.160 34.160 32.468 1.692 RESID 18 (H): H 8.150 8.150 9.066 -0.916 RESID 19 (R): N 117.800 117.800 122.388 -4.588 RESID 19 (R): HA 5.100 5.100 4.740 0.360 RESID 19 (R): C 175.800 175.800 174.064 1.736 RESID 19 (R): CA 53.500 53.500 54.124 -0.624 RESID 19 (R): CB 34.650 34.650 35.000 -0.350 RESID 19 (R): H 9.010 9.010 8.995 0.015 RESID 20 (A): N 120.390 120.390 123.034 -2.644 RESID 20 (A): HA 5.530 5.530 5.507 0.023 RESID 20 (A): C 175.800 175.800 175.331 0.469 RESID 20 (A): CA 52.190 52.190 50.541 1.649 RESID 20 (A): CB 23.750 23.750 22.916 0.834 RESID 20 (A): H 8.070 8.070 8.249 -0.179 RESID 21 (Q): N 121.790 121.790 121.962 -0.172 RESID 21 (Q): HA 5.230 5.230 4.930 0.300 RESID 21 (Q): CA 54.330 54.330 54.151 0.179 RESID 21 (Q): CB 32.900 32.900 32.782 0.117 RESID 21 (Q): H 9.240 9.240 9.213 0.027 RESID 22 (V): HA 3.630 3.630 4.532 -0.902 RESID 22 (V): C 176.500 176.500 175.375 1.125 RESID 22 (V): CA 63.030 63.030 60.035 2.995 RESID 22 (V): CB 31.600 31.600 33.540 -1.940 RESID 23 (R): N 127.840 127.840 127.005 0.835 RESID 23 (R): HA 4.130 4.130 4.693 -0.563 RESID 23 (R): CA 56.600 56.600 54.824 1.776 RESID 23 (R): CB 32.150 32.150 31.242 0.908 RESID 23 (R): H 8.720 8.720 8.579 0.141 RESID 24 (K): HA 4.040 4.040 4.135 -0.095 RESID 24 (K): C 176.960 176.960 176.181 0.779 RESID 24 (K): CA 58.800 58.800 57.934 0.865 RESID 24 (K): CB 32.060 32.060 32.718 -0.658 RESID 25 (K): N 115.870 115.870 119.482 -3.612 RESID 25 (K): HA 4.830 4.830 4.605 0.225 RESID 25 (K): CA 52.960 52.960 53.513 -0.553 RESID 25 (K): CB 35.080 35.080 32.917 2.163 RESID 25 (K): H 7.720 7.720 7.793 -0.073 RESID 26 (P): HA 4.830 4.830 4.670 0.160 RESID 26 (P): C 177.400 177.400 176.757 0.643 RESID 26 (P): CA 62.650 62.650 62.733 -0.083 RESID 26 (P): CB 32.390 32.390 32.452 -0.062 RESID 27 (T): N 111.270 111.270 114.284 -3.014 RESID 27 (T): HA 4.530 4.530 4.233 0.297 RESID 27 (T): C 177.300 177.300 176.893 0.407 RESID 27 (T): CA 61.300 61.300 61.057 0.243 RESID 27 (T): CB 71.460 71.460 69.934 1.526 RESID 27 (T): H 8.380 8.380 8.116 0.264 RESID 28 (V): N 121.170 121.170 122.737 -1.567 RESID 28 (V): HA 3.883 3.883 3.803 0.080 RESID 28 (V): C 177.030 177.030 176.103 0.927 RESID 28 (V): CA 65.200 65.200 65.168 0.031 RESID 28 (V): CB 31.400 31.400 31.642 -0.242 RESID 28 (V): H 8.910 8.910 8.524 0.386 RESID 29 (E): N 116.800 116.800 116.958 -0.158 RESID 29 (E): HA 3.920 3.920 4.169 -0.249 RESID 29 (E): C 176.200 176.200 175.963 0.237 RESID 29 (E): CA 57.250 57.250 55.419 1.831 RESID 29 (E): CB 28.170 28.170 29.314 -1.144 RESID 29 (E): H 7.990 7.990 8.018 -0.028 RESID 30 (G): N 105.500 105.500 107.816 -2.316 RESID 30 (G): C 174.900 174.900 174.014 0.886 RESID 30 (G): CA 44.460 44.460 45.260 -0.800 RESID 30 (G): H 7.950 7.950 7.788 0.162 RESID 31 (F): N 119.300 119.300 118.708 0.592 RESID 31 (F): HA 4.760 4.760 4.969 -0.209 RESID 31 (F): C 176.400 176.400 175.935 0.465 RESID 31 (F): CA 55.900 55.900 54.546 1.354 RESID 31 (F): CB 35.500 35.500 39.300 -3.800 RESID 31 (F): H 7.520 7.520 7.351 0.169 RESID 32 (T): N 112.300 112.300 115.675 -3.375 RESID 32 (T): HA 4.330 4.330 4.491 -0.161 RESID 32 (T): C 175.200 175.200 174.232 0.968 RESID 32 (T): CA 62.780 62.780 62.497 0.283 RESID 32 (T): CB 70.350 70.350 70.232 0.118 RESID 32 (T): H 7.770 7.770 9.235 -1.465 RESID 33 (H): N 121.900 121.900 122.078 -0.178 RESID 33 (H): HA 5.500 5.500 5.378 0.122 RESID 33 (H): C 173.880 173.880 173.607 0.273 RESID 33 (H): CA 56.780 56.780 56.118 0.662 RESID 33 (H): CB 35.640 35.640 32.273 3.366 RESID 33 (H): H 9.110 9.110 8.812 0.298 RESID 34 (D): N 120.300 120.300 125.092 -4.792 RESID 34 (D): HA 5.400 5.400 5.037 0.363 RESID 34 (D): C 175.100 175.100 175.055 0.045 RESID 34 (D): CA 53.310 53.310 54.239 -0.929 RESID 34 (D): CB 43.100 43.100 42.756 0.344 RESID 34 (D): H 8.810 8.810 9.079 -0.269 RESID 35 (W): N 119.800 119.800 121.530 -1.730 RESID 35 (W): HA 5.730 5.730 5.705 0.025 RESID 35 (W): C 174.900 174.900 173.571 1.329 RESID 35 (W): CA 54.900 54.900 54.614 0.286 RESID 35 (W): CB 35.070 35.070 33.297 1.773 RESID 35 (W): H 9.250 9.250 8.942 0.308 RESID 36 (M): N 120.980 120.980 121.481 -0.501 RESID 36 (M): HA 5.750 5.750 6.012 -0.262 RESID 36 (M): C 173.700 173.700 174.308 -0.608 RESID 36 (M): CA 54.830 54.830 54.300 0.530 RESID 36 (M): CB 35.220 35.220 36.728 -1.508 RESID 36 (M): H 9.080 9.080 9.241 -0.161 RESID 37 (V): N 126.220 126.220 121.505 4.715 RESID 37 (V): HA 5.310 5.310 5.055 0.255 RESID 37 (V): C 172.300 172.300 174.215 -1.915 RESID 37 (V): CA 58.540 58.540 59.942 -1.402 RESID 37 (V): CB 35.070 35.070 33.509 1.561 RESID 37 (V): H 9.080 9.080 8.698 0.382 RESID 38 (F): N 120.640 120.640 123.104 -2.464 RESID 38 (F): HA 5.970 5.970 5.289 0.681 RESID 38 (F): C 172.960 172.960 175.178 -2.218 RESID 38 (F): CA 56.130 56.130 56.805 -0.675 RESID 38 (F): CB 43.000 43.000 43.241 -0.241 RESID 38 (F): H 8.320 8.320 9.084 -0.764 RESID 39 (V): N 116.500 116.500 121.071 -4.571 RESID 39 (V): HA 5.010 5.010 5.668 -0.658 RESID 39 (V): C 174.700 174.700 174.370 0.330 RESID 39 (V): CA 61.640 61.640 59.902 1.738 RESID 39 (V): CB 35.400 35.400 33.801 1.599 RESID 39 (V): H 8.580 8.580 9.169 -0.589 RESID 40 (R): N 124.100 124.100 124.247 -0.147 RESID 40 (R): HA 5.080 5.080 4.987 0.093 RESID 40 (R): C 173.800 173.800 174.190 -0.390 RESID 40 (R): CA 54.930 54.930 55.788 -0.859 RESID 40 (R): CB 33.580 33.580 32.794 0.786 RESID 40 (R): H 9.880 9.880 8.605 1.275 RESID 41 (G): N 107.640 107.640 106.929 0.711 RESID 41 (G): CA 43.970 43.970 42.621 1.349 RESID 41 (G): H 8.910 8.910 8.672 0.238 RESID 42 (P): HA 4.490 4.490 4.271 0.219 RESID 42 (P): C 177.300 177.300 176.679 0.621 RESID 42 (P): CA 62.440 62.440 62.405 0.035 RESID 42 (P): CB 32.110 32.110 32.395 -0.285 RESID 43 (E): N 121.050 121.050 120.041 1.009 RESID 43 (E): HA 3.790 3.790 4.011 -0.221 RESID 43 (E): C 176.110 176.110 177.682 -1.572 RESID 43 (E): CA 57.850 57.850 58.541 -0.691 RESID 43 (E): CB 27.850 27.850 29.133 -1.282 RESID 43 (E): H 9.060 9.060 8.799 0.261 RESID 44 (H): N 114.100 114.100 115.853 -1.753 RESID 44 (H): HA 4.351 4.351 4.233 0.118 RESID 44 (H): C 175.170 175.170 174.446 0.724 RESID 44 (H): CA 57.650 57.650 57.287 0.363 RESID 44 (H): CB 28.370 28.370 28.336 0.034 RESID 44 (H): H 8.420 8.420 8.844 -0.424 RESID 45 (S): N 115.540 115.540 118.362 -2.822 RESID 45 (S): HA 4.560 4.560 4.781 -0.221 RESID 45 (S): C 173.700 173.700 173.966 -0.266 RESID 45 (S): CA 58.710 58.710 57.636 1.074 RESID 45 (S): CB 65.040 65.040 63.728 1.312 RESID 45 (S): H 7.870 7.870 7.819 0.051 RESID 46 (N): N 123.900 123.900 123.099 0.801 RESID 46 (N): HA 5.120 5.120 4.637 0.483 RESID 46 (N): C 176.300 176.300 175.658 0.642 RESID 46 (N): CA 52.690 52.690 53.425 -0.735 RESID 46 (N): CB 38.730 38.730 39.333 -0.603 RESID 46 (N): H 9.480 9.480 8.469 1.011 RESID 47 (I): N 115.240 115.240 116.805 -1.565 RESID 47 (I): HA 3.940 3.940 3.325 0.615 RESID 47 (I): C 176.000 176.000 177.079 -1.079 RESID 47 (I): CA 63.200 63.200 61.780 1.420 RESID 47 (I): CB 36.700 36.700 38.263 -1.563 RESID 47 (I): H 8.170 8.170 8.312 -0.142 RESID 48 (Q): N 123.200 123.200 120.877 2.323 RESID 48 (Q): HA 4.280 4.280 4.132 0.148 RESID 48 (Q): C 175.670 175.670 177.138 -1.468 RESID 48 (Q): CA 57.900 57.900 57.955 -0.055 RESID 48 (Q): CB 26.990 26.990 27.395 -0.405 RESID 48 (Q): H 8.850 8.850 8.564 0.286 RESID 49 (H): N 115.400 115.400 116.540 -1.140 RESID 49 (H): HA 4.570 4.570 4.449 0.121 RESID 49 (H): C 176.380 176.380 176.387 -0.007 RESID 49 (H): CA 58.750 58.750 58.230 0.520 RESID 49 (H): CB 31.620 31.620 30.788 0.832 RESID 49 (H): H 7.400 7.400 7.666 -0.266 RESID 50 (F): N 109.800 109.800 111.797 -1.997 RESID 50 (F): HA 5.230 5.230 4.925 0.305 RESID 50 (F): C 173.800 173.800 174.255 -0.455 RESID 50 (F): CA 56.660 56.660 56.721 -0.061 RESID 50 (F): CB 41.000 41.000 40.247 0.753 RESID 50 (F): H 7.570 7.570 7.604 -0.034 RESID 51 (V): N 127.810 127.810 121.560 6.250 RESID 51 (V): HA 4.370 4.370 4.847 -0.477 RESID 51 (V): C 174.500 174.500 174.623 -0.123 RESID 51 (V): CA 63.000 63.000 61.532 1.468 RESID 51 (V): CB 33.280 33.280 34.271 -0.991 RESID 51 (V): H 7.810 7.810 8.136 -0.326 RESID 52 (E): N 130.700 130.700 128.278 2.422 RESID 52 (E): HA 3.980 3.980 4.355 -0.375 RESID 52 (E): C 175.400 175.400 175.874 -0.474 RESID 52 (E): CA 58.100 58.100 57.926 0.174 RESID 52 (E): CB 31.580 31.580 31.693 -0.113 RESID 52 (E): H 9.380 9.380 8.801 0.579 RESID 53 (K): N 109.200 109.200 113.044 -3.844 RESID 53 (K): HA 4.800 4.800 4.767 0.033 RESID 53 (K): C 172.300 172.300 174.099 -1.799 RESID 53 (K): CA 54.840 54.840 54.756 0.084 RESID 53 (K): CB 34.250 34.250 35.733 -1.483 RESID 53 (K): H 7.190 7.190 7.371 -0.181 RESID 54 (V): N 120.380 120.380 117.732 2.648 RESID 54 (V): HA 4.770 4.770 4.565 0.205 RESID 54 (V): C 173.600 173.600 173.868 -0.268 RESID 54 (V): CA 61.040 61.040 61.351 -0.311 RESID 54 (V): CB 34.700 34.700 36.521 -1.821 RESID 54 (V): H 8.450 8.450 8.281 0.169 RESID 55 (V): N 126.920 126.920 122.816 4.104 RESID 55 (V): HA 4.700 4.700 4.887 -0.187 RESID 55 (V): C 173.800 173.800 173.795 0.005 RESID 55 (V): CA 60.870 60.870 60.786 0.083 RESID 55 (V): CB 34.100 34.100 36.937 -2.837 RESID 55 (V): H 9.260 9.260 8.963 0.297 RESID 56 (F): N 126.130 126.130 123.863 2.267 RESID 56 (F): HA 4.690 4.690 4.955 -0.265 RESID 56 (F): C 174.000 174.000 174.127 -0.127 RESID 56 (F): CA 56.580 56.580 56.793 -0.213 RESID 56 (F): CB 40.890 40.890 42.524 -1.634 RESID 56 (F): H 9.290 9.290 8.891 0.399 RESID 57 (H): N 124.180 124.180 124.176 0.004 RESID 57 (H): HA 4.800 4.800 4.993 -0.193 RESID 57 (H): C 174.700 174.700 175.002 -0.302 RESID 57 (H): CA 55.320 55.320 55.128 0.192 RESID 57 (H): CB 30.100 30.100 28.805 1.295 RESID 57 (H): H 8.690 8.690 8.538 0.152 RESID 58 (L): N 122.050 122.050 123.252 -1.202 RESID 58 (L): HA 4.240 4.240 4.373 -0.133 RESID 58 (L): C 174.400 174.400 176.983 -2.583 RESID 58 (L): CA 55.410 55.410 54.959 0.451 RESID 58 (L): CB 41.160 41.160 42.519 -1.359 RESID 58 (L): H 9.050 9.050 8.027 1.023 RESID 59 (H): N 118.510 118.510 117.250 1.260 RESID 59 (H): C 175.300 175.300 176.763 -1.463 RESID 59 (H): CA 59.110 59.110 54.636 4.474 RESID 59 (H): CB 30.930 30.930 31.245 -0.315 RESID 59 (H): H 5.160 5.160 7.921 -2.761 RESID 60 (E): N 122.190 122.190 124.112 -1.922 RESID 60 (E): HA 3.960 3.960 4.057 -0.097 RESID 60 (E): C 175.130 175.130 177.611 -2.481 RESID 60 (E): CA 59.010 59.010 59.223 -0.213 RESID 60 (E): CB 28.820 28.820 29.221 -0.401 RESID 60 (E): H 7.960 7.960 8.810 -0.850 RESID 61 (S): N 116.940 116.940 113.459 3.481 RESID 61 (S): HA 4.200 4.200 4.302 -0.102 RESID 61 (S): CA 60.010 60.010 59.616 0.394 RESID 61 (S): CB 63.140 63.140 63.256 -0.116 RESID 61 (S): H 8.540 8.540 8.246 0.294 RESID 62 (F): N 123.700 123.700 121.960 1.740 RESID 62 (F): HA 4.550 4.550 4.699 -0.149 RESID 62 (F): CA 57.940 57.940 55.336 2.604 RESID 62 (F): CB 38.400 38.400 39.209 -0.809 RESID 62 (F): H 8.640 8.640 8.235 0.405 RESID 63 (P): HA 4.410 4.410 4.492 -0.082 RESID 63 (P): C 176.400 176.400 176.299 0.101 RESID 63 (P): CA 62.600 62.600 63.148 -0.548 RESID 63 (P): CB 31.860 31.860 32.054 -0.194 RESID 64 (R): N 116.840 116.840 119.603 -2.763 RESID 64 (R): HA 4.100 4.100 4.102 -0.002 RESID 64 (R): CA 55.610 55.610 56.050 -0.440 RESID 64 (R): CB 28.830 28.830 28.666 0.164 RESID 64 (R): H 8.890 8.890 8.608 0.282 RESID 65 (P): HA 3.990 3.990 4.347 -0.357 RESID 65 (P): C 175.800 175.800 177.290 -1.490 RESID 65 (P): CA 65.810 65.810 63.785 2.025 RESID 65 (P): CB 31.880 31.880 31.981 -0.101 RESID 66 (K): N 119.035 119.035 120.236 -1.201 RESID 66 (K): HA 4.610 4.610 4.935 -0.325 RESID 66 (K): C 175.400 175.400 175.862 -0.462 RESID 66 (K): CA 55.453 55.453 55.603 -0.150 RESID 66 (K): CB 31.730 31.730 31.918 -0.188 RESID 66 (K): H 7.630 7.630 7.900 -0.270 RESID 67 (R): N 127.394 127.394 128.020 -0.626 RESID 67 (R): HA 4.740 4.740 4.589 0.151 RESID 67 (R): C 174.500 174.500 175.095 -0.595 RESID 67 (R): CA 52.800 52.800 52.538 0.262 RESID 67 (R): CB 29.714 29.714 30.196 -0.482 RESID 67 (R): H 8.855 8.855 8.679 0.176 RESID 68 (V): N 124.388 124.388 120.413 3.975 RESID 68 (V): HA 4.580 4.580 4.856 -0.276 RESID 68 (V): C 176.850 176.850 175.488 1.362 RESID 68 (V): CA 62.073 62.073 60.225 1.848 RESID 68 (V): CB 33.604 33.604 33.226 0.378 RESID 68 (V): H 8.681 8.681 8.400 0.281 RESID 69 (C): N 127.080 127.080 126.001 1.079 RESID 69 (C): HA 5.070 5.070 4.776 0.294 RESID 69 (C): CA 58.346 58.346 57.752 0.594 RESID 69 (C): CB 30.770 30.770 29.718 1.052 RESID 69 (C): H 9.455 9.455 9.042 0.413 RESID 70 (K): N 125.480 125.480 123.624 1.856 RESID 70 (K): HA 4.490 4.490 4.509 -0.019 RESID 70 (K): C 174.300 174.300 175.820 -1.520 RESID 70 (K): CA 57.760 57.760 56.134 1.626 RESID 70 (K): CB 33.170 33.170 33.083 0.087 RESID 70 (K): H 9.050 9.050 8.562 0.488 RESID 71 (D): N 116.940 116.940 119.650 -2.710 RESID 71 (D): HA 5.100 5.100 4.911 0.189 RESID 71 (D): CA 51.080 51.080 52.152 -1.072 RESID 71 (D): CB 43.380 43.380 41.042 2.338 RESID 71 (D): H 7.620 7.620 7.576 0.044 RESID 72 (P): HA 3.260 3.260 4.100 -0.840 RESID 72 (P): CA 60.650 60.650 62.852 -2.202 RESID 72 (P): CB 30.040 30.040 31.106 -1.066 RESID 73 (P): HA 4.100 4.100 4.106 -0.006 RESID 73 (P): C 174.700 174.700 175.876 -1.176 RESID 73 (P): CA 61.690 61.690 64.304 -2.614 RESID 73 (P): CB 34.040 34.040 31.276 2.764 RESID 74 (Y): N 125.400 125.400 124.734 0.666 RESID 74 (Y): HA 4.850 4.850 4.506 0.344 RESID 74 (Y): C 172.900 172.900 175.371 -2.471 RESID 74 (Y): CA 55.670 55.670 57.844 -2.174 RESID 74 (Y): CB 35.400 35.400 39.132 -3.732 RESID 74 (Y): H 8.960 8.960 8.252 0.708 RESID 75 (K): N 121.400 121.400 119.725 1.675 RESID 75 (K): HA 5.590 5.590 5.139 0.451 RESID 75 (K): C 173.800 173.800 174.574 -0.774 RESID 75 (K): CA 54.650 54.650 54.660 -0.010 RESID 75 (K): CB 35.890 35.890 36.660 -0.770 RESID 75 (K): H 7.670 7.670 7.935 -0.265 RESID 76 (V): N 119.800 119.800 121.811 -2.011 RESID 76 (V): HA 3.890 3.890 4.147 -0.257 RESID 76 (V): C 173.900 173.900 174.476 -0.576 RESID 76 (V): CA 61.730 61.730 60.485 1.245 RESID 76 (V): CB 35.540 35.540 34.369 1.171 RESID 76 (V): H 8.180 8.180 7.819 0.361 RESID 77 (E): N 126.190 126.190 127.626 -1.436 RESID 77 (E): HA 4.950 4.950 5.027 -0.077 RESID 77 (E): C 174.700 174.700 175.169 -0.469 RESID 77 (E): CA 54.940 54.940 55.206 -0.267 RESID 77 (E): CB 31.550 31.550 30.500 1.050 RESID 77 (E): H 8.270 8.270 8.706 -0.436 RESID 78 (E): N 126.180 126.180 123.307 2.873 RESID 78 (E): HA 4.450 4.450 4.433 0.017 RESID 78 (E): C 175.400 175.400 173.551 1.849 RESID 78 (E): CA 54.042 54.042 54.949 -0.907 RESID 78 (E): CB 37.100 37.100 31.965 5.135 RESID 78 (E): H 7.870 7.870 8.563 -0.693 RESID 79 (S): N 112.109 112.109 114.394 -2.285 RESID 79 (S): HA 5.560 5.560 5.280 0.280 RESID 79 (S): C 172.490 172.490 173.539 -1.049 RESID 79 (S): CA 57.754 57.754 56.175 1.579 RESID 79 (S): CB 65.861 65.861 65.409 0.452 RESID 79 (S): H 7.714 7.714 8.362 -0.648 RESID 80 (G): N 106.048 106.048 108.000 -1.952 RESID 80 (G): C 172.630 172.630 171.894 0.736 RESID 80 (G): CA 46.570 46.570 45.574 0.996 RESID 80 (G): H 8.828 8.828 8.767 0.061 RESID 81 (Y): N 115.280 115.280 114.531 0.749 RESID 81 (Y): HA 5.680 5.680 5.317 0.363 RESID 81 (Y): C 174.100 174.100 174.120 -0.020 RESID 81 (Y): CA 55.500 55.500 56.808 -1.308 RESID 81 (Y): CB 41.340 41.340 39.103 2.237 RESID 81 (Y): H 8.770 8.770 8.110 0.660 RESID 82 (A): N 122.350 122.350 122.676 -0.326 RESID 82 (A): HA 4.400 4.400 4.574 -0.174 RESID 82 (A): CA 52.040 52.040 51.826 0.214 RESID 82 (A): CB 22.400 22.400 21.072 1.328 RESID 82 (A): H 7.160 7.160 7.441 -0.281 RESID 83 (G): N 107.100 107.100 106.511 0.589 RESID 83 (G): C 172.500 172.500 173.904 -1.404 RESID 83 (G): CA 44.610 44.610 44.331 0.279 RESID 83 (G): H 8.220 8.220 8.340 -0.120 RESID 84 (F): N 111.660 111.660 114.672 -3.012 RESID 84 (F): HA 4.690 4.690 4.648 0.042 RESID 84 (F): C 172.460 172.460 173.285 -0.825 RESID 84 (F): CA 56.500 56.500 56.304 0.196 RESID 84 (F): CB 38.580 38.580 39.711 -1.131 RESID 84 (F): H 7.700 7.700 8.094 -0.394 RESID 85 (I): N 117.810 117.810 121.677 -3.867 RESID 85 (I): HA 4.310 4.310 4.027 0.283 RESID 85 (I): CA 59.340 59.340 61.137 -1.797 RESID 85 (I): CB 35.260 35.260 37.070 -1.810 RESID 85 (I): H 8.340 8.340 8.624 -0.284 RESID 86 (L): N 108.130 108.130 129.632 -21.502 RESID 86 (L): HA 4.980 4.980 4.950 0.030 RESID 86 (L): CA 53.200 53.200 50.972 2.228 RESID 86 (L): CB 45.300 45.300 45.345 -0.045 RESID 86 (L): H 9.900 9.900 8.621 1.279 RESID 87 (P): HA 5.100 5.100 4.547 0.553 RESID 87 (P): C 175.340 175.340 175.888 -0.548 RESID 87 (P): CA 63.110 63.110 62.707 0.403 RESID 87 (P): CB 31.560 31.560 30.603 0.957 RESID 88 (I): N 126.000 126.000 126.224 -0.224 RESID 88 (I): HA 4.790 4.790 4.208 0.582 RESID 88 (I): C 176.100 176.100 175.187 0.913 RESID 88 (I): CA 60.560 60.560 60.563 -0.003 RESID 88 (I): CB 42.000 42.000 40.006 1.994 RESID 88 (I): H 9.380 9.380 8.809 0.571 RESID 89 (E): N 123.900 123.900 125.618 -1.718 RESID 89 (E): HA 5.200 5.200 5.268 -0.068 RESID 89 (E): C 173.800 173.800 175.592 -1.792 RESID 89 (E): CA 53.970 53.970 54.438 -0.468 RESID 89 (E): CB 34.380 34.380 33.141 1.239 RESID 89 (E): H 9.320 9.320 8.991 0.329 RESID 90 (V): N 123.980 123.980 123.757 0.223 RESID 90 (V): HA 4.160 4.160 4.185 -0.025 RESID 90 (V): C 174.800 174.800 174.682 0.118 RESID 90 (V): CA 61.990 61.990 61.156 0.834 RESID 90 (V): CB 32.490 32.490 32.008 0.482 RESID 90 (V): H 8.630 8.630 8.309 0.321 RESID 91 (Y): N 124.230 124.230 127.571 -3.341 RESID 91 (Y): HA 4.660 4.660 4.225 0.435 RESID 91 (Y): C 176.800 176.800 175.553 1.247 RESID 91 (Y): CA 56.700 56.700 58.068 -1.368 RESID 91 (Y): CB 40.240 40.240 38.711 1.529 RESID 91 (Y): H 8.640 8.640 8.957 -0.317 RESID 92 (F): N 121.200 121.200 122.791 -1.591 RESID 92 (F): HA 5.660 5.660 5.197 0.463 RESID 92 (F): CA 56.510 56.510 55.381 1.129 RESID 92 (F): CB 42.700 42.700 41.682 1.018 RESID 92 (F): H 8.750 8.750 8.429 0.321 RESID 93 (K): N 123.450 123.450 123.728 -0.278 RESID 93 (K): HA 4.600 4.600 4.867 -0.267 RESID 93 (K): C 174.200 174.200 175.149 -0.949 RESID 93 (K): CA 55.180 55.180 55.609 -0.429 RESID 93 (K): CB 31.680 31.680 32.146 -0.466 RESID 93 (K): H 8.560 8.560 8.913 -0.353 RESID 94 (N): N 118.800 118.800 122.005 -3.205 RESID 94 (N): HA 4.440 4.440 4.727 -0.287 RESID 94 (N): CA 51.210 51.210 52.199 -0.989 RESID 94 (N): CB 39.800 39.800 39.468 0.332 RESID 94 (N): H 7.820 7.820 7.910 -0.090 RESID 95 (K): HA 4.330 4.330 4.340 -0.010 RESID 95 (K): C 175.800 175.800 175.792 0.008 RESID 95 (K): CA 56.210 56.210 55.924 0.286 RESID 95 (K): CB 33.010 33.010 33.186 -0.176 RESID 96 (E): N 118.330 118.330 120.045 -1.715 RESID 96 (E): HA 4.510 4.510 4.347 0.163 RESID 96 (E): C 173.200 173.200 176.545 -3.345 RESID 96 (E): CA 54.100 54.100 55.376 -1.276 RESID 96 (E): CB 31.470 31.470 29.810 1.660 RESID 96 (E): H 7.120 7.120 7.596 -0.476 RESID 97 (E): N 115.630 115.630 119.587 -3.957 RESID 97 (E): HA 4.430 4.430 4.193 0.237 RESID 97 (E): CA 54.860 54.860 56.185 -1.325 RESID 97 (E): CB 29.270 29.270 28.977 0.293 RESID 97 (E): H 8.060 8.060 8.341 -0.281 RESID 98 (P): HA 5.000 5.000 4.287 0.713 RESID 98 (P): C 175.900 175.900 175.987 -0.087 RESID 98 (P): CA 62.160 62.160 64.368 -2.208 RESID 98 (P): CB 34.000 34.000 32.141 1.859 RESID 99 (R): N 122.800 122.800 119.839 2.961 RESID 99 (R): HA 4.630 4.630 4.543 0.087 RESID 99 (R): C 175.800 175.800 175.725 0.075 RESID 99 (R): CA 56.490 56.490 56.251 0.239 RESID 99 (R): CB 30.410 30.410 30.918 -0.508 RESID 99 (R): H 8.602 8.602 8.636 -0.035 RESID 100 (K): N 113.220 113.220 116.590 -3.370 RESID 100 (K): HA 4.940 4.940 4.225 0.715 RESID 100 (K): C 174.100 174.100 174.213 -0.113 RESID 100 (K): CA 53.910 53.910 54.507 -0.597 RESID 100 (K): CB 34.720 34.720 35.546 -0.826 RESID 100 (K): H 7.650 7.650 7.371 0.279 RESID 101 (V): N 116.230 116.230 121.176 -4.946 RESID 101 (V): HA 4.270 4.270 4.128 0.142 RESID 101 (V): C 171.600 171.600 173.670 -2.070 RESID 101 (V): CA 60.260 60.260 59.223 1.037 RESID 101 (V): CB 35.180 35.180 35.328 -0.148 RESID 101 (V): H 8.120 8.120 7.731 0.389 RESID 102 (R): N 124.980 124.980 127.110 -2.130 RESID 102 (R): HA 5.160 5.160 4.899 0.261 RESID 102 (R): C 174.340 174.340 175.221 -0.881 RESID 102 (R): CA 53.750 53.750 54.650 -0.900 RESID 102 (R): CB 33.350 33.350 31.871 1.479 RESID 102 (R): H 7.930 7.930 8.224 -0.294 RESID 103 (F): N 124.590 124.590 126.519 -1.929 RESID 103 (F): HA 4.792 4.792 4.773 0.019 RESID 103 (F): C 174.280 174.280 174.870 -0.590 RESID 103 (F): CA 55.980 55.980 54.859 1.121 RESID 103 (F): CB 42.250 42.250 40.141 2.109 RESID 103 (F): H 9.390 9.390 9.232 0.158 RESID 104 (D): N 124.700 124.700 126.974 -2.274 RESID 104 (D): HA 4.799 4.799 4.714 0.085 RESID 104 (D): C 174.500 174.500 175.115 -0.615 RESID 104 (D): CA 54.390 54.390 54.603 -0.213 RESID 104 (D): CB 40.230 40.230 39.781 0.449 RESID 104 (D): H 9.010 9.010 9.084 -0.074 RESID 105 (Y): N 129.840 129.840 124.792 5.048 RESID 105 (Y): HA 4.100 4.100 4.440 -0.340 RESID 105 (Y): C 173.100 173.100 173.730 -0.630 RESID 105 (Y): CA 58.680 58.680 57.236 1.444 RESID 105 (Y): CB 41.850 41.850 40.312 1.538 RESID 105 (Y): H 8.140 8.140 8.262 -0.122 RESID 106 (D): N 126.800 126.800 128.890 -2.090 RESID 106 (D): HA 4.220 4.220 4.300 -0.080 RESID 106 (D): C 172.900 172.900 174.286 -1.386 RESID 106 (D): CA 53.510 53.510 53.821 -0.311 RESID 106 (D): CB 39.500 39.500 41.268 -1.768 RESID 106 (D): H 7.730 7.730 8.433 -0.703 RESID 107 (L): N 132.150 132.150 128.053 4.097 RESID 107 (L): HA 2.840 2.840 3.369 -0.529 RESID 107 (L): C 172.100 172.100 174.800 -2.700 RESID 107 (L): CA 53.700 53.700 54.122 -0.422 RESID 107 (L): CB 39.240 39.240 41.014 -1.774 RESID 107 (L): H 7.770 7.770 7.626 0.144 RESID 108 (F): N 118.960 118.960 121.902 -2.942 RESID 108 (F): HA 4.690 4.690 4.912 -0.222 RESID 108 (F): C 174.300 174.300 173.495 0.805 RESID 108 (F): CA 54.690 54.690 55.243 -0.553 RESID 108 (F): CB 40.290 40.290 41.143 -0.853 RESID 108 (F): H 6.060 6.060 7.078 -1.018 RESID 109 (L): N 118.900 118.900 121.888 -2.988 RESID 109 (L): HA 4.400 4.400 4.721 -0.321 RESID 109 (L): CA 52.160 52.160 53.370 -1.210 RESID 109 (L): CB 43.080 43.080 45.211 -2.131 RESID 109 (L): H 8.388 8.388 8.317 0.071 RESID 111 (L): HA 4.440 4.440 4.373 0.067 RESID 111 (L): C 177.300 177.300 177.667 -0.367 RESID 111 (L): CA 54.220 54.220 55.270 -1.050 RESID 111 (L): CB 43.870 43.870 42.745 1.125 RESID 112 (E): N 120.660 120.660 120.919 -0.259 RESID 112 (E): HA 4.170 4.170 4.158 0.012 RESID 112 (E): CA 58.460 58.460 57.745 0.716 RESID 112 (E): CB 29.690 29.690 29.764 -0.074 RESID 112 (E): H 8.780 8.780 8.742 0.038 RESID 113 (G): C 173.900 173.900 173.840 0.060 RESID 113 (G): CA 44.950 44.950 45.264 -0.314 RESID 114 (H): N 120.890 120.890 119.876 1.014 RESID 114 (H): HA 4.906 4.906 4.901 0.005 RESID 114 (H): CA 54.770 54.770 53.935 0.835 RESID 114 (H): CB 30.590 30.590 32.383 -1.792 RESID 114 (H): H 7.934 7.934 7.892 0.042 RESID 115 (P): HA 4.800 4.800 4.298 0.502 RESID 115 (P): CA 62.090 62.090 63.128 -1.038 RESID 115 (P): CB 30.680 30.680 31.183 -0.503 RESID 116 (P): C 176.600 176.600 176.212 0.388 RESID 116 (P): CB 32.300 32.300 32.950 -0.650 RESID 117 (V): N 127.480 127.480 120.026 7.454 RESID 117 (V): HA 3.790 3.790 4.261 -0.471 RESID 117 (V): CA 62.700 62.700 61.934 0.766 RESID 117 (V): CB 33.200 33.200 33.523 -0.323 RESID 117 (V): H 8.890 8.890 7.991 0.899 RESID 118 (N): HA 4.990 4.990 4.859 0.131 RESID 118 (N): C 172.700 172.700 173.573 -0.873 RESID 118 (N): CA 53.360 53.360 53.298 0.062 RESID 118 (N): CB 39.200 39.200 39.961 -0.761 RESID 119 (H): N 124.930 124.930 125.860 -0.930 RESID 119 (H): HA 4.820 4.820 5.051 -0.231 RESID 119 (H): C 173.500 173.500 172.751 0.749 RESID 119 (H): CA 56.970 56.970 55.285 1.685 RESID 119 (H): CB 34.670 34.670 34.149 0.521 RESID 119 (H): H 8.790 8.790 8.699 0.091 RESID 120 (L): N 128.280 128.280 123.062 5.218 RESID 120 (L): HA 4.950 4.950 5.222 -0.272 RESID 120 (L): C 174.030 174.030 175.005 -0.975 RESID 120 (L): CA 54.440 54.440 53.656 0.784 RESID 120 (L): CB 46.600 46.600 46.068 0.532 RESID 120 (L): H 7.460 7.460 7.977 -0.517 RESID 121 (R): N 128.060 128.060 121.862 6.198 RESID 121 (R): HA 4.640 4.640 4.555 0.085 RESID 121 (R): C 173.400 173.400 173.647 -0.247 RESID 121 (R): CA 54.360 54.360 54.407 -0.047 RESID 121 (R): CB 34.260 34.260 33.498 0.762 RESID 121 (R): H 9.860 9.860 9.183 0.677 RESID 122 (C): N 125.290 125.290 124.983 0.307 RESID 122 (C): HA 5.020 5.020 4.859 0.161 RESID 122 (C): C 174.600 174.600 175.293 -0.693 RESID 122 (C): CA 58.290 58.290 57.579 0.711 RESID 122 (C): CB 28.030 28.030 27.245 0.785 RESID 122 (C): H 8.835 8.835 8.830 0.005 RESID 123 (E): N 125.920 125.920 125.428 0.492 RESID 123 (E): HA 4.680 4.680 4.560 0.120 RESID 123 (E): C 174.500 174.500 174.718 -0.218 RESID 123 (E): CA 54.420 54.420 54.857 -0.437 RESID 123 (E): CB 32.583 32.583 31.706 0.877 RESID 123 (E): H 8.970 8.970 9.179 -0.209 RESID 124 (K): N 121.837 121.837 122.119 -0.282 RESID 124 (K): HA 4.960 4.960 4.964 -0.004 RESID 124 (K): C 175.700 175.700 175.725 -0.025 RESID 124 (K): CA 55.357 55.357 55.035 0.322 RESID 124 (K): CB 34.189 34.189 34.500 -0.311 RESID 124 (K): H 8.652 8.652 8.384 0.268 RESID 125 (L): N 127.000 127.000 129.211 -2.211 RESID 125 (L): HA 4.650 4.650 4.641 0.009 RESID 125 (L): C 175.110 175.110 175.383 -0.273 RESID 125 (L): CA 53.854 53.854 53.957 -0.103 RESID 125 (L): CB 44.267 44.267 44.135 0.132 RESID 125 (L): H 9.175 9.175 9.137 0.038 RESID 126 (T): N 117.779 117.779 119.135 -1.356 RESID 126 (T): HA 4.650 4.650 4.400 0.250 RESID 126 (T): C 173.200 173.200 173.367 -0.167 RESID 126 (T): CA 62.036 62.036 61.351 0.685 RESID 126 (T): CB 70.284 70.284 69.462 0.822 RESID 126 (T): H 8.331 8.331 8.355 -0.024 RESID 127 (F): N 126.576 126.576 125.693 0.883 RESID 127 (F): HA 4.590 4.590 4.655 -0.065 RESID 127 (F): C 174.860 174.860 174.488 0.372 RESID 127 (F): CA 56.864 56.864 56.537 0.327 RESID 127 (F): CB 39.000 39.000 40.275 -1.275 RESID 127 (F): H 9.051 9.051 8.569 0.482 RESID 128 (N): N 123.040 123.040 123.830 -0.790 RESID 128 (N): HA 4.620 4.620 4.748 -0.128 RESID 128 (N): CA 54.480 54.480 53.891 0.589 RESID 128 (N): CB 39.460 39.460 38.800 0.660 RESID 128 (N): H 8.880 8.880 8.865 0.015 RESID 129 (N): HA 4.760 4.760 4.499 0.261 RESID 129 (N): CA 52.900 52.900 53.575 -0.675 RESID 129 (N): CB 38.730 38.730 37.503 1.227 RESID 130 (P): HA 4.790 4.790 4.679 0.111 RESID 130 (P): C 177.470 177.470 177.019 0.451 RESID 130 (P): CA 62.574 62.574 62.469 0.105 RESID 130 (P): CB 32.310 32.310 32.740 -0.430 RESID 131 (T): N 113.400 113.400 116.202 -2.802 RESID 131 (T): HA 4.300 4.300 4.158 0.142 RESID 131 (T): C 175.200 175.200 176.121 -0.921 RESID 131 (T): CA 62.200 62.200 61.994 0.206 RESID 131 (T): CB 70.600 70.600 70.454 0.146 RESID 131 (T): H 8.950 8.950 8.385 0.565 RESID 132 (E): N 122.199 122.199 125.717 -3.518 RESID 132 (E): HA 4.010 4.010 3.991 0.019 RESID 132 (E): C 178.700 178.700 178.346 0.354 RESID 132 (E): CA 60.294 60.294 60.352 -0.058 RESID 132 (E): CB 29.161 29.161 29.690 -0.529 RESID 132 (E): H 8.932 8.932 9.013 -0.081 RESID 133 (D): N 116.324 116.324 119.701 -3.377 RESID 133 (D): HA 4.330 4.330 4.351 -0.021 RESID 133 (D): C 177.800 177.800 178.743 -0.943 RESID 133 (D): CA 57.546 57.546 57.936 -0.390 RESID 133 (D): CB 41.823 41.823 40.535 1.288 RESID 133 (D): H 8.490 8.490 8.265 0.225 RESID 134 (F): N 119.914 119.914 120.568 -0.654 RESID 134 (F): HA 4.610 4.610 4.279 0.331 RESID 134 (F): C 177.300 177.300 177.213 0.087 RESID 134 (F): CA 59.538 59.538 59.468 0.070 RESID 134 (F): CB 39.200 39.200 38.912 0.288 RESID 134 (F): H 7.787 7.787 7.485 0.302 RESID 135 (R): N 119.794 119.794 120.727 -0.933 RESID 135 (R): HA 3.350 3.350 3.551 -0.201 RESID 135 (R): C 177.370 177.370 178.256 -0.886 RESID 135 (R): CA 60.376 60.376 60.034 0.342 RESID 135 (R): CB 30.396 30.396 29.956 0.440 RESID 135 (R): H 9.087 9.087 8.700 0.387 RESID 136 (R): N 114.554 114.554 118.679 -4.125 RESID 136 (R): HA 3.820 3.820 3.948 -0.128 RESID 136 (R): C 178.950 178.950 178.755 0.195 RESID 136 (R): CA 59.800 59.800 59.592 0.208 RESID 136 (R): CB 30.217 30.217 30.037 0.180 RESID 136 (R): H 7.747 7.747 8.610 -0.863 RESID 137 (K): N 118.298 118.298 119.386 -1.088 RESID 137 (K): HA 3.900 3.900 4.068 -0.168 RESID 137 (K): C 177.980 177.980 178.958 -0.978 RESID 137 (K): CA 60.395 60.395 59.455 0.941 RESID 137 (K): CB 32.447 32.447 32.586 -0.139 RESID 137 (K): H 7.154 7.154 7.463 -0.309 RESID 138 (L): N 117.159 117.159 119.167 -2.008 RESID 138 (L): HA 3.420 3.420 3.776 -0.356 RESID 138 (L): C 179.100 179.100 178.404 0.696 RESID 138 (L): CA 57.231 57.231 57.220 0.011 RESID 138 (L): CB 42.328 42.328 41.398 0.930 RESID 138 (L): H 7.709 7.709 7.950 -0.241 RESID 139 (L): N 115.158 115.158 117.430 -2.272 RESID 139 (L): HA 4.150 4.150 4.104 0.046 RESID 139 (L): C 177.600 177.600 178.646 -1.046 RESID 139 (L): CA 55.529 55.529 56.729 -1.200 RESID 139 (L): CB 41.744 41.744 41.898 -0.154 RESID 139 (L): H 7.507 7.507 7.950 -0.443 RESID 140 (K): N 120.256 120.256 118.072 2.184 RESID 140 (K): HA 4.110 4.110 4.001 0.109 RESID 140 (K): C 175.800 175.800 176.884 -1.084 RESID 140 (K): CA 57.052 57.052 57.842 -0.790 RESID 140 (K): CB 32.646 32.646 32.456 0.190 RESID 140 (K): H 7.304 7.304 7.533 -0.229 N HA C CA CB H RESID 5 (A): 3.325 0.066 ----- -0.479 0.383 0.285 RESID 6 (S): ----- 0.058 ----- 0.363 0.183 ----- RESID 7 (S): ----- -0.344 ----- 0.584 0.659 ----- RESID 8 (C): ----- -0.188 0.177 1.764 -1.097 ----- RESID 9 (A): -5.059 -0.237 0.441 1.415 0.605 -0.752 RESID 10 (V): -4.744 0.180 -1.188 -0.052 2.580 -0.172 RESID 11 (Q): -0.977 0.153 0.166 -0.437 1.480 0.087 RESID 12 (V): 0.365 0.237 -0.882 0.539 1.700 -0.170 RESID 13 (K): -3.216 -0.129 -0.875 0.474 1.559 -0.293 RESID 14 (L): -5.504 -0.343 -0.237 -0.046 0.869 0.452 RESID 15 (E): -1.518 -0.304 -1.204 0.938 -1.136 -0.100 RESID 16 (L): -2.199 -0.274 -1.609 0.290 2.443 0.336 RESID 17 (G): -0.487 ----- -2.029 1.676 ----- -1.327 RESID 18 (H): -7.341 -0.152 -0.285 -0.850 1.692 -0.916 RESID 19 (R): -4.588 0.360 1.736 -0.624 -0.350 0.015 RESID 20 (A): -2.644 0.023 0.469 1.649 0.834 -0.179 RESID 21 (Q): -0.172 0.300 ----- 0.179 0.117 0.027 RESID 22 (V): ----- -0.902 1.125 2.995 -1.940 ----- RESID 23 (R): 0.835 -0.563 ----- 1.776 0.908 0.141 RESID 24 (K): ----- -0.095 0.779 0.865 -0.658 ----- RESID 25 (K): -3.612 0.225 ----- -0.553 2.163 -0.073 RESID 26 (P): ----- 0.160 0.643 -0.083 -0.062 ----- RESID 27 (T): -3.014 0.297 0.407 0.243 1.526 0.264 RESID 28 (V): -1.567 0.080 0.927 0.031 -0.242 0.386 RESID 29 (E): -0.158 -0.249 0.237 1.831 -1.144 -0.028 RESID 30 (G): -2.316 ----- 0.886 -0.800 ----- 0.162 RESID 31 (F): 0.592 -0.209 0.465 1.354 -3.800 0.169 RESID 32 (T): -3.375 -0.161 0.968 0.283 0.118 -1.465 RESID 33 (H): -0.178 0.122 0.273 0.662 3.366 0.298 RESID 34 (D): -4.792 0.363 0.045 -0.929 0.344 -0.269 RESID 35 (W): -1.730 0.025 1.329 0.286 1.773 0.308 RESID 36 (M): -0.501 -0.262 -0.608 0.530 -1.508 -0.161 RESID 37 (V): 4.715 0.255 -1.915 -1.402 1.561 0.382 RESID 38 (F): -2.464 0.681 -2.218 -0.675 -0.241 -0.764 RESID 39 (V): -4.571 -0.658 0.330 1.738 1.599 -0.589 RESID 40 (R): -0.147 0.093 -0.390 -0.859 0.786 1.275 RESID 41 (G): 0.711 ----- ----- 1.349 ----- 0.238 RESID 42 (P): ----- 0.219 0.621 0.035 -0.285 ----- RESID 43 (E): 1.009 -0.221 -1.572 -0.691 -1.282 0.261 RESID 44 (H): -1.753 0.118 0.724 0.363 0.034 -0.424 RESID 45 (S): -2.822 -0.221 -0.266 1.074 1.312 0.051 RESID 46 (N): 0.801 0.483 0.642 -0.735 -0.603 1.011 RESID 47 (I): -1.565 0.615 -1.079 1.420 -1.563 -0.142 RESID 48 (Q): 2.323 0.148 -1.468 -0.055 -0.405 0.286 RESID 49 (H): -1.140 0.121 -0.007 0.520 0.832 -0.266 RESID 50 (F): -1.997 0.305 -0.455 -0.061 0.753 -0.034 RESID 51 (V): 6.250 -0.477 -0.123 1.468 -0.991 -0.326 RESID 52 (E): 2.422 -0.375 -0.474 0.174 -0.113 0.579 RESID 53 (K): -3.844 0.033 -1.799 0.084 -1.483 -0.181 RESID 54 (V): 2.648 0.205 -0.268 -0.311 -1.821 0.169 RESID 55 (V): 4.104 -0.187 0.005 0.083 -2.837 0.297 RESID 56 (F): 2.267 -0.265 -0.127 -0.213 -1.634 0.399 RESID 57 (H): 0.004 -0.193 -0.302 0.192 1.295 0.152 RESID 58 (L): -1.202 -0.133 -2.583 0.451 -1.359 1.023 RESID 59 (H): 1.260 ----- -1.463 4.474 -0.315 -2.761 RESID 60 (E): -1.922 -0.097 -2.481 -0.213 -0.401 -0.850 RESID 61 (S): 3.481 -0.102 ----- 0.394 -0.116 0.294 RESID 62 (F): 1.740 -0.149 ----- 2.604 -0.809 0.405 RESID 63 (P): ----- -0.082 0.101 -0.548 -0.194 ----- RESID 64 (R): -2.763 -0.002 ----- -0.440 0.164 0.282 RESID 65 (P): ----- -0.357 -1.490 2.025 -0.101 ----- RESID 66 (K): -1.201 -0.325 -0.462 -0.150 -0.188 -0.270 RESID 67 (R): -0.626 0.151 -0.595 0.262 -0.482 0.176 RESID 68 (V): 3.975 -0.276 1.362 1.848 0.378 0.281 RESID 69 (C): 1.079 0.294 ----- 0.594 1.052 0.413 RESID 70 (K): 1.856 -0.019 -1.520 1.626 0.087 0.488 RESID 71 (D): -2.710 0.189 ----- -1.072 2.338 0.044 RESID 72 (P): ----- -0.840 ----- -2.202 -1.066 ----- RESID 73 (P): ----- -0.006 -1.176 -2.614 2.764 ----- RESID 74 (Y): 0.666 0.344 -2.471 -2.174 -3.732 0.708 RESID 75 (K): 1.675 0.451 -0.774 -0.010 -0.770 -0.265 RESID 76 (V): -2.011 -0.257 -0.576 1.245 1.171 0.361 RESID 77 (E): -1.436 -0.077 -0.469 -0.267 1.050 -0.436 RESID 78 (E): 2.873 0.017 1.849 -0.907 5.135 -0.693 RESID 79 (S): -2.285 0.280 -1.049 1.579 0.452 -0.648 RESID 80 (G): -1.952 ----- 0.736 0.996 ----- 0.061 RESID 81 (Y): 0.749 0.363 -0.020 -1.308 2.237 0.660 RESID 82 (A): -0.326 -0.174 ----- 0.214 1.328 -0.281 RESID 83 (G): 0.589 ----- -1.404 0.279 ----- -0.120 RESID 84 (F): -3.012 0.042 -0.825 0.196 -1.131 -0.394 RESID 85 (I): -3.867 0.283 ----- -1.797 -1.810 -0.284 RESID 86 (L): -21.502 0.030 ----- 2.228 -0.045 1.279 RESID 87 (P): ----- 0.553 -0.548 0.403 0.957 ----- RESID 88 (I): -0.224 0.582 0.913 -0.003 1.994 0.571 RESID 89 (E): -1.718 -0.068 -1.792 -0.468 1.239 0.329 RESID 90 (V): 0.223 -0.025 0.118 0.834 0.482 0.321 RESID 91 (Y): -3.341 0.435 1.247 -1.368 1.529 -0.317 RESID 92 (F): -1.591 0.463 ----- 1.129 1.018 0.321 RESID 93 (K): -0.278 -0.267 -0.949 -0.429 -0.466 -0.353 RESID 94 (N): -3.205 -0.287 ----- -0.989 0.332 -0.090 RESID 95 (K): ----- -0.010 0.008 0.286 -0.176 ----- RESID 96 (E): -1.715 0.163 -3.345 -1.276 1.660 -0.476 RESID 97 (E): -3.957 0.237 ----- -1.325 0.293 -0.281 RESID 98 (P): ----- 0.713 -0.087 -2.208 1.859 ----- RESID 99 (R): 2.961 0.087 0.075 0.239 -0.508 -0.035 RESID 100 (K): -3.370 0.715 -0.113 -0.597 -0.826 0.279 RESID 101 (V): -4.946 0.142 -2.070 1.037 -0.148 0.389 RESID 102 (R): -2.130 0.261 -0.881 -0.900 1.479 -0.294 RESID 103 (F): -1.929 0.019 -0.590 1.121 2.109 0.158 RESID 104 (D): -2.274 0.085 -0.615 -0.213 0.449 -0.074 RESID 105 (Y): 5.048 -0.340 -0.630 1.444 1.538 -0.122 RESID 106 (D): -2.090 -0.080 -1.386 -0.311 -1.768 -0.703 RESID 107 (L): 4.097 -0.529 -2.700 -0.422 -1.774 0.144 RESID 108 (F): -2.942 -0.222 0.805 -0.553 -0.853 -1.018 RESID 109 (L): -2.988 -0.321 ----- -1.210 -2.131 0.071 RESID 111 (L): ----- 0.067 -0.367 -1.050 1.125 ----- RESID 112 (E): -0.259 0.012 ----- 0.716 -0.074 0.038 RESID 113 (G): ----- ----- 0.060 -0.314 ----- ----- RESID 114 (H): 1.014 0.005 ----- 0.835 -1.792 0.042 RESID 115 (P): ----- 0.502 ----- -1.038 -0.503 ----- RESID 116 (P): ----- ----- 0.388 ----- -0.650 ----- RESID 117 (V): 7.454 -0.471 ----- 0.766 -0.323 0.899 RESID 118 (N): ----- 0.131 -0.873 0.062 -0.761 ----- RESID 119 (H): -0.930 -0.231 0.749 1.685 0.521 0.091 RESID 120 (L): 5.218 -0.272 -0.975 0.784 0.532 -0.517 RESID 121 (R): 6.198 0.085 -0.247 -0.047 0.762 0.677 RESID 122 (C): 0.307 0.161 -0.693 0.711 0.785 0.005 RESID 123 (E): 0.492 0.120 -0.218 -0.437 0.877 -0.209 RESID 124 (K): -0.282 -0.004 -0.025 0.322 -0.311 0.268 RESID 125 (L): -2.211 0.009 -0.273 -0.103 0.132 0.038 RESID 126 (T): -1.356 0.250 -0.167 0.685 0.822 -0.024 RESID 127 (F): 0.883 -0.065 0.372 0.327 -1.275 0.482 RESID 128 (N): -0.790 -0.128 ----- 0.589 0.660 0.015 RESID 129 (N): ----- 0.261 ----- -0.675 1.227 ----- RESID 130 (P): ----- 0.111 0.451 0.105 -0.430 ----- RESID 131 (T): -2.802 0.142 -0.921 0.206 0.146 0.565 RESID 132 (E): -3.518 0.019 0.354 -0.058 -0.529 -0.081 RESID 133 (D): -3.377 -0.021 -0.943 -0.390 1.288 0.225 RESID 134 (F): -0.654 0.331 0.087 0.070 0.288 0.302 RESID 135 (R): -0.933 -0.201 -0.886 0.342 0.440 0.387 RESID 136 (R): -4.125 -0.128 0.195 0.208 0.180 -0.863 RESID 137 (K): -1.088 -0.168 -0.978 0.941 -0.139 -0.309 RESID 138 (L): -2.008 -0.356 0.696 0.011 0.930 -0.241 RESID 139 (L): -2.272 0.046 -1.046 -1.200 -0.154 -0.443 RESID 140 (K): 2.184 0.109 -1.084 -0.790 0.190 -0.229 DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 114 Average Difference: 0.910 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 139 Average Difference: 0.006 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 110 Average Difference: 0.392 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 135 Average Difference: -0.174 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 130 Average Difference: -0.200 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 114 Average Difference: 0.010 +/- 0.538 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.200 -0.400 RESID 4 (M): CA 55.350 55.350 55.633 -0.284 RESID 4 (M): CB 32.880 32.880 34.036 -1.156 RESID 5 (A): N 125.230 125.230 121.489 3.741 RESID 5 (A): HA 4.350 4.350 4.127 0.223 RESID 5 (A): CA 52.430 52.430 52.118 0.312 RESID 5 (A): CB 19.370 19.370 18.775 0.595 RESID 5 (A): H 8.320 8.320 8.148 0.172 RESID 6 (S): HA 4.490 4.490 4.618 -0.128 RESID 6 (S): CA 58.200 58.200 57.638 0.562 RESID 6 (S): CB 63.700 63.700 63.231 0.469 RESID 7 (S): HA 4.530 4.530 4.620 -0.090 RESID 7 (S): CA 58.200 58.200 58.151 0.049 RESID 7 (S): CB 63.700 63.700 64.068 -0.368 RESID 8 (C): HA 4.610 4.610 4.655 -0.045 RESID 8 (C): C 173.500 173.500 173.473 0.027 RESID 8 (C): CA 58.340 58.340 57.303 1.037 RESID 8 (C): CB 28.490 28.490 30.841 -2.351 RESID 9 (A): N 124.700 124.700 123.934 0.766 RESID 9 (A): HA 4.790 4.790 4.840 -0.050 RESID 9 (A): C 177.400 177.400 176.851 0.549 RESID 9 (A): CA 52.070 52.070 51.781 0.289 RESID 9 (A): CB 20.629 20.629 19.279 1.350 RESID 9 (A): H 7.960 7.960 8.301 -0.341 RESID 10 (V): N 120.124 120.124 124.597 -4.473 RESID 10 (V): HA 4.290 4.290 4.151 0.139 RESID 10 (V): C 173.900 173.900 175.097 -1.197 RESID 10 (V): CA 61.550 61.550 61.565 -0.015 RESID 10 (V): CB 34.900 34.900 32.839 2.061 RESID 10 (V): H 8.424 8.424 8.556 -0.133 RESID 11 (Q): N 125.818 125.818 126.297 -0.479 RESID 11 (Q): HA 5.560 5.560 5.509 0.051 RESID 11 (Q): C 175.400 175.400 175.467 -0.067 RESID 11 (Q): CA 54.123 54.123 54.647 -0.524 RESID 11 (Q): CB 32.029 32.029 31.049 0.980 RESID 11 (Q): H 8.636 8.636 8.658 -0.022 RESID 12 (V): N 119.106 119.106 120.191 -1.085 RESID 12 (V): HA 4.630 4.630 4.401 0.229 RESID 12 (V): C 173.800 173.800 174.947 -1.147 RESID 12 (V): CA 59.800 59.800 59.949 -0.149 RESID 12 (V): CB 35.711 35.711 33.717 1.994 RESID 12 (V): H 8.827 8.827 8.811 0.016 RESID 13 (K): N 121.700 121.700 124.707 -3.007 RESID 13 (K): HA 5.200 5.200 5.449 -0.249 RESID 13 (K): C 175.030 175.030 176.312 -1.282 RESID 13 (K): CA 55.430 55.430 54.973 0.457 RESID 13 (K): CB 35.920 35.920 33.782 2.139 RESID 13 (K): H 8.234 8.234 8.523 -0.289 RESID 14 (L): N 119.100 119.100 124.136 -5.036 RESID 14 (L): HA 4.950 4.950 5.166 -0.216 RESID 14 (L): C 175.110 175.110 175.445 -0.335 RESID 14 (L): CA 53.357 53.357 53.595 -0.238 RESID 14 (L): CB 46.921 46.921 46.050 0.871 RESID 14 (L): H 8.840 8.840 8.344 0.496 RESID 15 (E): N 120.978 120.978 122.168 -1.190 RESID 15 (E): HA 4.990 4.990 5.273 -0.283 RESID 15 (E): C 173.800 173.800 174.999 -1.199 RESID 15 (E): CA 55.428 55.428 54.507 0.921 RESID 15 (E): CB 31.826 31.826 33.026 -1.200 RESID 15 (E): H 9.181 9.181 9.326 -0.145 RESID 16 (L): N 124.438 124.438 126.374 -1.936 RESID 16 (L): HA 5.110 5.110 5.301 -0.191 RESID 16 (L): C 174.700 174.700 176.286 -1.586 RESID 16 (L): CA 53.076 53.076 52.799 0.277 RESID 16 (L): CB 44.892 44.892 42.340 2.552 RESID 16 (L): H 8.891 8.891 8.696 0.195 RESID 17 (G): N 108.067 108.067 108.527 -0.460 RESID 17 (G): C 170.350 170.350 172.346 -1.996 RESID 17 (G): CA 46.984 46.984 45.329 1.655 RESID 17 (G): H 7.227 7.227 8.675 -1.448 RESID 18 (H): N 111.200 111.200 118.106 -6.906 RESID 18 (H): HA 5.620 5.620 5.744 -0.124 RESID 18 (H): C 172.400 172.400 172.644 -0.244 RESID 18 (H): CA 54.940 54.940 55.832 -0.892 RESID 18 (H): CB 34.160 34.160 32.403 1.757 RESID 18 (H): H 8.150 8.150 8.939 -0.789 RESID 19 (R): N 117.800 117.800 120.908 -3.108 RESID 19 (R): HA 5.100 5.100 4.778 0.322 RESID 19 (R): C 175.800 175.800 174.255 1.545 RESID 19 (R): CA 53.500 53.500 53.767 -0.267 RESID 19 (R): CB 34.650 34.650 34.593 0.057 RESID 19 (R): H 9.010 9.010 8.999 0.011 RESID 20 (A): N 120.390 120.390 122.217 -1.827 RESID 20 (A): HA 5.530 5.530 5.498 0.032 RESID 20 (A): C 175.800 175.800 175.154 0.646 RESID 20 (A): CA 52.190 52.190 50.815 1.375 RESID 20 (A): CB 23.750 23.750 23.055 0.695 RESID 20 (A): H 8.070 8.070 8.229 -0.159 RESID 21 (Q): N 121.790 121.790 121.451 0.339 RESID 21 (Q): HA 5.230 5.230 4.905 0.325 RESID 21 (Q): CA 54.330 54.330 54.316 0.014 RESID 21 (Q): CB 32.900 32.900 32.878 0.022 RESID 21 (Q): H 9.240 9.240 9.165 0.075 RESID 22 (V): HA 3.630 3.630 4.599 -0.969 RESID 22 (V): C 176.500 176.500 175.346 1.154 RESID 22 (V): CA 63.030 63.030 59.862 3.168 RESID 22 (V): CB 31.600 31.600 33.985 -2.385 RESID 23 (R): N 127.840 127.840 127.075 0.765 RESID 23 (R): HA 4.130 4.130 4.591 -0.461 RESID 23 (R): CA 56.600 56.600 55.178 1.422 RESID 23 (R): CB 32.150 32.150 30.932 1.218 RESID 23 (R): H 8.720 8.720 8.589 0.131 RESID 24 (K): HA 4.040 4.040 4.161 -0.121 RESID 24 (K): C 176.960 176.960 176.514 0.446 RESID 24 (K): CA 58.800 58.800 57.664 1.135 RESID 24 (K): CB 32.060 32.060 32.710 -0.650 RESID 25 (K): N 115.870 115.870 118.822 -2.952 RESID 25 (K): HA 4.830 4.830 4.694 0.136 RESID 25 (K): CA 52.960 52.960 52.926 0.034 RESID 25 (K): CB 35.080 35.080 33.630 1.450 RESID 25 (K): H 7.720 7.720 7.533 0.187 RESID 26 (P): HA 4.830 4.830 4.708 0.122 RESID 26 (P): C 177.400 177.400 176.904 0.496 RESID 26 (P): CA 62.650 62.650 62.578 0.072 RESID 26 (P): CB 32.390 32.390 32.605 -0.214 RESID 27 (T): N 111.270 111.270 114.364 -3.094 RESID 27 (T): HA 4.530 4.530 4.257 0.273 RESID 27 (T): C 177.300 177.300 176.876 0.424 RESID 27 (T): CA 61.300 61.300 60.932 0.368 RESID 27 (T): CB 71.460 71.460 69.983 1.477 RESID 27 (T): H 8.380 8.380 8.072 0.308 RESID 28 (V): N 121.170 121.170 122.772 -1.602 RESID 28 (V): HA 3.883 3.883 3.814 0.069 RESID 28 (V): C 177.030 177.030 176.090 0.940 RESID 28 (V): CA 65.200 65.200 65.115 0.085 RESID 28 (V): CB 31.400 31.400 31.658 -0.258 RESID 28 (V): H 8.910 8.910 8.538 0.372 RESID 29 (E): N 116.800 116.800 116.945 -0.145 RESID 29 (E): HA 3.920 3.920 4.137 -0.217 RESID 29 (E): C 176.200 176.200 175.926 0.274 RESID 29 (E): CA 57.250 57.250 55.417 1.833 RESID 29 (E): CB 28.170 28.170 29.296 -1.126 RESID 29 (E): H 7.990 7.990 8.014 -0.024 RESID 30 (G): N 105.500 105.500 107.692 -2.192 RESID 30 (G): C 174.900 174.900 173.928 0.972 RESID 30 (G): CA 44.460 44.460 45.219 -0.759 RESID 30 (G): H 7.950 7.950 7.811 0.139 RESID 31 (F): N 119.300 119.300 118.941 0.359 RESID 31 (F): HA 4.760 4.760 4.929 -0.169 RESID 31 (F): C 176.400 176.400 175.910 0.490 RESID 31 (F): CA 55.900 55.900 54.564 1.336 RESID 31 (F): CB 35.500 35.500 39.275 -3.775 RESID 31 (F): H 7.520 7.520 7.379 0.141 RESID 32 (T): N 112.300 112.300 116.105 -3.805 RESID 32 (T): HA 4.330 4.330 4.453 -0.123 RESID 32 (T): C 175.200 175.200 174.303 0.897 RESID 32 (T): CA 62.780 62.780 62.729 0.051 RESID 32 (T): CB 70.350 70.350 70.077 0.273 RESID 32 (T): H 7.770 7.770 9.183 -1.413 RESID 33 (H): N 121.900 121.900 122.122 -0.222 RESID 33 (H): HA 5.500 5.500 5.253 0.247 RESID 33 (H): C 173.880 173.880 173.611 0.269 RESID 33 (H): CA 56.780 56.780 56.419 0.361 RESID 33 (H): CB 35.640 35.640 32.111 3.529 RESID 33 (H): H 9.110 9.110 8.800 0.310 RESID 34 (D): N 120.300 120.300 125.443 -5.143 RESID 34 (D): HA 5.400 5.400 5.380 0.020 RESID 34 (D): C 175.100 175.100 175.116 -0.016 RESID 34 (D): CA 53.310 53.310 54.246 -0.936 RESID 34 (D): CB 43.100 43.100 43.103 -0.003 RESID 34 (D): H 8.810 8.810 9.057 -0.247 RESID 35 (W): N 119.800 119.800 121.576 -1.776 RESID 35 (W): HA 5.730 5.730 5.567 0.163 RESID 35 (W): C 174.900 174.900 173.310 1.590 RESID 35 (W): CA 54.900 54.900 54.707 0.193 RESID 35 (W): CB 35.070 35.070 33.024 2.046 RESID 35 (W): H 9.250 9.250 8.936 0.314 RESID 36 (M): N 120.980 120.980 121.895 -0.915 RESID 36 (M): HA 5.750 5.750 5.937 -0.187 RESID 36 (M): C 173.700 173.700 174.394 -0.694 RESID 36 (M): CA 54.830 54.830 53.926 0.904 RESID 36 (M): CB 35.220 35.220 36.831 -1.611 RESID 36 (M): H 9.080 9.080 9.005 0.075 RESID 37 (V): N 126.220 126.220 120.862 5.358 RESID 37 (V): HA 5.310 5.310 5.011 0.299 RESID 37 (V): C 172.300 172.300 174.293 -1.993 RESID 37 (V): CA 58.540 58.540 59.897 -1.357 RESID 37 (V): CB 35.070 35.070 33.525 1.545 RESID 37 (V): H 9.080 9.080 8.818 0.262 RESID 38 (F): N 120.640 120.640 122.825 -2.185 RESID 38 (F): HA 5.970 5.970 5.321 0.649 RESID 38 (F): C 172.960 172.960 175.001 -2.041 RESID 38 (F): CA 56.130 56.130 56.768 -0.638 RESID 38 (F): CB 43.000 43.000 43.315 -0.315 RESID 38 (F): H 8.320 8.320 9.136 -0.816 RESID 39 (V): N 116.500 116.500 121.186 -4.686 RESID 39 (V): HA 5.010 5.010 5.683 -0.673 RESID 39 (V): C 174.700 174.700 174.506 0.194 RESID 39 (V): CA 61.640 61.640 59.811 1.829 RESID 39 (V): CB 35.400 35.400 34.114 1.286 RESID 39 (V): H 8.580 8.580 9.303 -0.723 RESID 40 (R): N 124.100 124.100 123.640 0.460 RESID 40 (R): HA 5.080 5.080 4.930 0.150 RESID 40 (R): C 173.800 173.800 173.829 -0.029 RESID 40 (R): CA 54.930 54.930 55.364 -0.434 RESID 40 (R): CB 33.580 33.580 31.933 1.647 RESID 40 (R): H 9.880 9.880 8.534 1.346 RESID 41 (G): N 107.640 107.640 106.709 0.931 RESID 41 (G): CA 43.970 43.970 42.689 1.281 RESID 41 (G): H 8.910 8.910 8.642 0.268 RESID 42 (P): HA 4.490 4.490 4.364 0.126 RESID 42 (P): C 177.300 177.300 176.882 0.418 RESID 42 (P): CA 62.440 62.440 62.581 -0.141 RESID 42 (P): CB 32.110 32.110 32.465 -0.355 RESID 43 (E): N 121.050 121.050 120.198 0.852 RESID 43 (E): HA 3.790 3.790 4.121 -0.331 RESID 43 (E): C 176.110 176.110 177.589 -1.479 RESID 43 (E): CA 57.850 57.850 58.734 -0.884 RESID 43 (E): CB 27.850 27.850 29.043 -1.193 RESID 43 (E): H 9.060 9.060 8.839 0.221 RESID 44 (H): N 114.100 114.100 117.972 -3.872 RESID 44 (H): HA 4.351 4.351 4.251 0.100 RESID 44 (H): C 175.170 175.170 174.268 0.902 RESID 44 (H): CA 57.650 57.650 57.418 0.232 RESID 44 (H): CB 28.370 28.370 28.500 -0.130 RESID 44 (H): H 8.420 8.420 8.770 -0.350 RESID 45 (S): N 115.540 115.540 117.259 -1.719 RESID 45 (S): HA 4.560 4.560 4.297 0.263 RESID 45 (S): C 173.700 173.700 174.391 -0.691 RESID 45 (S): CA 58.710 58.710 57.720 0.990 RESID 45 (S): CB 65.040 65.040 63.255 1.785 RESID 45 (S): H 7.870 7.870 7.548 0.322 RESID 46 (N): N 123.900 123.900 124.346 -0.446 RESID 46 (N): HA 5.120 5.120 4.989 0.131 RESID 46 (N): C 176.300 176.300 175.613 0.687 RESID 46 (N): CA 52.690 52.690 52.406 0.284 RESID 46 (N): CB 38.730 38.730 40.169 -1.439 RESID 46 (N): H 9.480 9.480 8.090 1.390 RESID 47 (I): N 115.240 115.240 121.313 -6.073 RESID 47 (I): HA 3.940 3.940 3.436 0.504 RESID 47 (I): C 176.000 176.000 176.647 -0.647 RESID 47 (I): CA 63.200 63.200 62.834 0.366 RESID 47 (I): CB 36.700 36.700 38.252 -1.552 RESID 47 (I): H 8.170 8.170 8.418 -0.248 RESID 48 (Q): N 123.200 123.200 119.975 3.225 RESID 48 (Q): HA 4.280 4.280 4.130 0.150 RESID 48 (Q): C 175.670 175.670 176.731 -1.061 RESID 48 (Q): CA 57.900 57.900 58.104 -0.204 RESID 48 (Q): CB 26.990 26.990 27.379 -0.389 RESID 48 (Q): H 8.850 8.850 8.574 0.276 RESID 49 (H): N 115.400 115.400 116.654 -1.254 RESID 49 (H): HA 4.570 4.570 4.393 0.177 RESID 49 (H): C 176.380 176.380 176.999 -0.619 RESID 49 (H): CA 58.750 58.750 58.760 -0.010 RESID 49 (H): CB 31.620 31.620 30.619 1.001 RESID 49 (H): H 7.400 7.400 7.597 -0.197 RESID 50 (F): N 109.800 109.800 113.240 -3.440 RESID 50 (F): HA 5.230 5.230 4.918 0.312 RESID 50 (F): C 173.800 173.800 174.224 -0.424 RESID 50 (F): CA 56.660 56.660 56.628 0.032 RESID 50 (F): CB 41.000 41.000 39.515 1.485 RESID 50 (F): H 7.570 7.570 7.553 0.017 RESID 51 (V): N 127.810 127.810 120.448 7.362 RESID 51 (V): HA 4.370 4.370 4.897 -0.527 RESID 51 (V): C 174.500 174.500 174.615 -0.115 RESID 51 (V): CA 63.000 63.000 61.473 1.527 RESID 51 (V): CB 33.280 33.280 35.052 -1.772 RESID 51 (V): H 7.810 7.810 8.022 -0.212 RESID 52 (E): N 130.700 130.700 127.231 3.469 RESID 52 (E): HA 3.980 3.980 4.515 -0.535 RESID 52 (E): C 175.400 175.400 175.547 -0.147 RESID 52 (E): CA 58.100 58.100 57.153 0.947 RESID 52 (E): CB 31.580 31.580 32.343 -0.763 RESID 52 (E): H 9.380 9.380 8.919 0.461 RESID 53 (K): N 109.200 109.200 113.595 -4.395 RESID 53 (K): HA 4.800 4.800 5.093 -0.293 RESID 53 (K): C 172.300 172.300 174.497 -2.197 RESID 53 (K): CA 54.840 54.840 54.511 0.329 RESID 53 (K): CB 34.250 34.250 36.117 -1.867 RESID 53 (K): H 7.190 7.190 7.368 -0.178 RESID 54 (V): N 120.380 120.380 117.626 2.754 RESID 54 (V): HA 4.770 4.770 4.662 0.108 RESID 54 (V): C 173.600 173.600 173.923 -0.323 RESID 54 (V): CA 61.040 61.040 61.233 -0.193 RESID 54 (V): CB 34.700 34.700 36.657 -1.958 RESID 54 (V): H 8.450 8.450 8.611 -0.161 RESID 55 (V): N 126.920 126.920 122.450 4.470 RESID 55 (V): HA 4.700 4.700 5.086 -0.386 RESID 55 (V): C 173.800 173.800 173.850 -0.050 RESID 55 (V): CA 60.870 60.870 60.718 0.152 RESID 55 (V): CB 34.100 34.100 36.995 -2.895 RESID 55 (V): H 9.260 9.260 9.012 0.248 RESID 56 (F): N 126.130 126.130 123.830 2.300 RESID 56 (F): HA 4.690 4.690 4.988 -0.298 RESID 56 (F): C 174.000 174.000 174.208 -0.208 RESID 56 (F): CA 56.580 56.580 56.756 -0.176 RESID 56 (F): CB 40.890 40.890 42.663 -1.774 RESID 56 (F): H 9.290 9.290 8.968 0.322 RESID 57 (H): N 124.180 124.180 124.230 -0.050 RESID 57 (H): HA 4.800 4.800 4.997 -0.197 RESID 57 (H): C 174.700 174.700 175.025 -0.325 RESID 57 (H): CA 55.320 55.320 55.050 0.270 RESID 57 (H): CB 30.100 30.100 28.740 1.360 RESID 57 (H): H 8.690 8.690 8.547 0.143 RESID 58 (L): N 122.050 122.050 122.574 -0.524 RESID 58 (L): HA 4.240 4.240 4.430 -0.190 RESID 58 (L): C 174.400 174.400 176.943 -2.543 RESID 58 (L): CA 55.410 55.410 54.788 0.622 RESID 58 (L): CB 41.160 41.160 42.525 -1.365 RESID 58 (L): H 9.050 9.050 7.966 1.084 RESID 59 (H): N 118.510 118.510 118.906 -0.396 RESID 59 (H): C 175.300 175.300 176.759 -1.459 RESID 59 (H): CA 59.110 59.110 55.723 3.387 RESID 59 (H): CB 30.930 30.930 31.188 -0.258 RESID 59 (H): H 5.160 5.160 7.920 -2.760 RESID 60 (E): N 122.190 122.190 125.334 -3.144 RESID 60 (E): HA 3.960 3.960 3.923 0.037 RESID 60 (E): C 175.130 175.130 176.991 -1.861 RESID 60 (E): CA 59.010 59.010 59.338 -0.328 RESID 60 (E): CB 28.820 28.820 28.998 -0.178 RESID 60 (E): H 7.960 7.960 8.479 -0.519 RESID 61 (S): N 116.940 116.940 114.080 2.860 RESID 61 (S): HA 4.200 4.200 4.268 -0.068 RESID 61 (S): CA 60.010 60.010 60.214 -0.204 RESID 61 (S): CB 63.140 63.140 63.461 -0.320 RESID 61 (S): H 8.540 8.540 7.417 1.123 RESID 62 (F): N 123.700 123.700 122.949 0.751 RESID 62 (F): HA 4.550 4.550 4.677 -0.127 RESID 62 (F): CA 57.940 57.940 56.062 1.878 RESID 62 (F): CB 38.400 38.400 38.856 -0.456 RESID 62 (F): H 8.640 8.640 8.135 0.505 RESID 63 (P): HA 4.410 4.410 4.440 -0.030 RESID 63 (P): C 176.400 176.400 176.522 -0.122 RESID 63 (P): CA 62.600 62.600 63.227 -0.627 RESID 63 (P): CB 31.860 31.860 32.020 -0.160 RESID 64 (R): N 116.840 116.840 119.785 -2.945 RESID 64 (R): HA 4.100 4.100 4.029 0.071 RESID 64 (R): CA 55.610 55.610 56.215 -0.605 RESID 64 (R): CB 28.830 28.830 28.548 0.282 RESID 64 (R): H 8.890 8.890 8.909 -0.019 RESID 65 (P): HA 3.990 3.990 4.377 -0.387 RESID 65 (P): C 175.800 175.800 177.250 -1.450 RESID 65 (P): CA 65.810 65.810 63.992 1.818 RESID 65 (P): CB 31.880 31.880 31.955 -0.075 RESID 66 (K): N 119.035 119.035 120.232 -1.197 RESID 66 (K): HA 4.610 4.610 5.136 -0.526 RESID 66 (K): C 175.400 175.400 175.824 -0.424 RESID 66 (K): CA 55.453 55.453 55.244 0.209 RESID 66 (K): CB 31.730 31.730 32.101 -0.371 RESID 66 (K): H 7.630 7.630 7.843 -0.213 RESID 67 (R): N 127.394 127.394 127.606 -0.212 RESID 67 (R): HA 4.740 4.740 4.621 0.119 RESID 67 (R): C 174.500 174.500 174.828 -0.328 RESID 67 (R): CA 52.800 52.800 52.611 0.189 RESID 67 (R): CB 29.714 29.714 30.979 -1.265 RESID 67 (R): H 8.855 8.855 8.534 0.321 RESID 68 (V): N 124.388 124.388 120.368 4.020 RESID 68 (V): HA 4.580 4.580 5.115 -0.535 RESID 68 (V): C 176.850 176.850 175.446 1.404 RESID 68 (V): CA 62.073 62.073 59.520 2.553 RESID 68 (V): CB 33.604 33.604 33.693 -0.089 RESID 68 (V): H 8.681 8.681 8.443 0.238 RESID 69 (C): N 127.080 127.080 126.165 0.915 RESID 69 (C): HA 5.070 5.070 4.798 0.273 RESID 69 (C): CA 58.346 58.346 57.331 1.014 RESID 69 (C): CB 30.770 30.770 30.387 0.383 RESID 69 (C): H 9.455 9.455 8.917 0.538 RESID 70 (K): N 125.480 125.480 126.987 -1.507 RESID 70 (K): HA 4.490 4.490 4.667 -0.177 RESID 70 (K): C 174.300 174.300 175.815 -1.515 RESID 70 (K): CA 57.760 57.760 56.029 1.731 RESID 70 (K): CB 33.170 33.170 33.206 -0.036 RESID 70 (K): H 9.050 9.050 8.761 0.289 RESID 71 (D): N 116.940 116.940 120.930 -3.990 RESID 71 (D): HA 5.100 5.100 4.972 0.128 RESID 71 (D): CA 51.080 51.080 52.305 -1.225 RESID 71 (D): CB 43.380 43.380 41.702 1.679 RESID 71 (D): H 7.620 7.620 7.613 0.007 RESID 72 (P): HA 3.260 3.260 4.097 -0.837 RESID 72 (P): CA 60.650 60.650 62.918 -2.268 RESID 72 (P): CB 30.040 30.040 30.872 -0.832 RESID 73 (P): HA 4.100 4.100 4.141 -0.041 RESID 73 (P): C 174.700 174.700 176.022 -1.322 RESID 73 (P): CA 61.690 61.690 64.367 -2.677 RESID 73 (P): CB 34.040 34.040 31.099 2.941 RESID 74 (Y): N 125.400 125.400 124.815 0.585 RESID 74 (Y): HA 4.850 4.850 4.605 0.245 RESID 74 (Y): C 172.900 172.900 175.538 -2.638 RESID 74 (Y): CA 55.670 55.670 58.197 -2.527 RESID 74 (Y): CB 35.400 35.400 39.671 -4.271 RESID 74 (Y): H 8.960 8.960 8.382 0.578 RESID 75 (K): N 121.400 121.400 119.444 1.956 RESID 75 (K): HA 5.590 5.590 5.181 0.409 RESID 75 (K): C 173.800 173.800 174.063 -0.263 RESID 75 (K): CA 54.650 54.650 54.315 0.335 RESID 75 (K): CB 35.890 35.890 36.592 -0.702 RESID 75 (K): H 7.670 7.670 8.195 -0.525 RESID 76 (V): N 119.800 119.800 119.993 -0.193 RESID 76 (V): HA 3.890 3.890 4.155 -0.265 RESID 76 (V): C 173.900 173.900 174.483 -0.583 RESID 76 (V): CA 61.730 61.730 60.247 1.483 RESID 76 (V): CB 35.540 35.540 35.718 -0.178 RESID 76 (V): H 8.180 8.180 7.906 0.274 RESID 77 (E): N 126.190 126.190 127.211 -1.021 RESID 77 (E): HA 4.950 4.950 4.951 -0.001 RESID 77 (E): C 174.700 174.700 175.297 -0.597 RESID 77 (E): CA 54.940 54.940 55.010 -0.070 RESID 77 (E): CB 31.550 31.550 31.059 0.491 RESID 77 (E): H 8.270 8.270 8.598 -0.328 RESID 78 (E): N 126.180 126.180 123.607 2.573 RESID 78 (E): HA 4.450 4.450 4.602 -0.152 RESID 78 (E): C 175.400 175.400 173.919 1.481 RESID 78 (E): CA 54.042 54.042 54.182 -0.140 RESID 78 (E): CB 37.100 37.100 34.104 2.996 RESID 78 (E): H 7.870 7.870 8.596 -0.726 RESID 79 (S): N 112.109 112.109 113.237 -1.128 RESID 79 (S): HA 5.560 5.560 5.337 0.223 RESID 79 (S): C 172.490 172.490 173.072 -0.582 RESID 79 (S): CA 57.754 57.754 56.360 1.394 RESID 79 (S): CB 65.861 65.861 65.404 0.457 RESID 79 (S): H 7.714 7.714 8.315 -0.601 RESID 80 (G): N 106.048 106.048 110.592 -4.544 RESID 80 (G): C 172.630 172.630 172.125 0.505 RESID 80 (G): CA 46.570 46.570 45.331 1.239 RESID 80 (G): H 8.828 8.828 8.829 -0.001 RESID 81 (Y): N 115.280 115.280 116.831 -1.551 RESID 81 (Y): HA 5.680 5.680 5.384 0.296 RESID 81 (Y): C 174.100 174.100 173.989 0.111 RESID 81 (Y): CA 55.500 55.500 56.441 -0.941 RESID 81 (Y): CB 41.340 41.340 39.234 2.106 RESID 81 (Y): H 8.770 8.770 8.207 0.563 RESID 82 (A): N 122.350 122.350 122.566 -0.216 RESID 82 (A): HA 4.400 4.400 4.567 -0.167 RESID 82 (A): CA 52.040 52.040 51.547 0.493 RESID 82 (A): CB 22.400 22.400 21.262 1.138 RESID 82 (A): H 7.160 7.160 7.349 -0.189 RESID 83 (G): N 107.100 107.100 106.559 0.541 RESID 83 (G): C 172.500 172.500 173.622 -1.122 RESID 83 (G): CA 44.610 44.610 44.095 0.515 RESID 83 (G): H 8.220 8.220 8.258 -0.038 RESID 84 (F): N 111.660 111.660 115.152 -3.492 RESID 84 (F): HA 4.690 4.690 4.556 0.134 RESID 84 (F): C 172.460 172.460 173.457 -0.997 RESID 84 (F): CA 56.500 56.500 56.702 -0.202 RESID 84 (F): CB 38.580 38.580 39.568 -0.988 RESID 84 (F): H 7.700 7.700 7.944 -0.244 RESID 85 (I): N 117.810 117.810 121.936 -4.126 RESID 85 (I): HA 4.310 4.310 4.110 0.200 RESID 85 (I): CA 59.340 59.340 60.538 -1.198 RESID 85 (I): CB 35.260 35.260 36.969 -1.710 RESID 85 (I): H 8.340 8.340 8.444 -0.104 RESID 86 (L): N 108.130 108.130 129.433 -21.303 RESID 86 (L): HA 4.980 4.980 4.990 -0.010 RESID 86 (L): CA 53.200 53.200 51.029 2.171 RESID 86 (L): CB 45.300 45.300 45.072 0.228 RESID 86 (L): H 9.900 9.900 8.724 1.176 RESID 87 (P): HA 5.100 5.100 4.525 0.575 RESID 87 (P): C 175.340 175.340 175.822 -0.482 RESID 87 (P): CA 63.110 63.110 62.827 0.284 RESID 87 (P): CB 31.560 31.560 30.574 0.986 RESID 88 (I): N 126.000 126.000 126.141 -0.141 RESID 88 (I): HA 4.790 4.790 4.320 0.470 RESID 88 (I): C 176.100 176.100 175.145 0.955 RESID 88 (I): CA 60.560 60.560 60.408 0.152 RESID 88 (I): CB 42.000 42.000 40.179 1.821 RESID 88 (I): H 9.380 9.380 8.805 0.575 RESID 89 (E): N 123.900 123.900 125.181 -1.281 RESID 89 (E): HA 5.200 5.200 5.312 -0.112 RESID 89 (E): C 173.800 173.800 175.574 -1.774 RESID 89 (E): CA 53.970 53.970 54.342 -0.372 RESID 89 (E): CB 34.380 34.380 33.162 1.218 RESID 89 (E): H 9.320 9.320 8.983 0.337 RESID 90 (V): N 123.980 123.980 123.638 0.342 RESID 90 (V): HA 4.160 4.160 4.129 0.031 RESID 90 (V): C 174.800 174.800 174.749 0.051 RESID 90 (V): CA 61.990 61.990 61.200 0.790 RESID 90 (V): CB 32.490 32.490 31.949 0.541 RESID 90 (V): H 8.630 8.630 8.383 0.247 RESID 91 (Y): N 124.230 124.230 127.841 -3.611 RESID 91 (Y): HA 4.660 4.660 4.386 0.274 RESID 91 (Y): C 176.800 176.800 175.533 1.267 RESID 91 (Y): CA 56.700 56.700 58.606 -1.906 RESID 91 (Y): CB 40.240 40.240 38.831 1.409 RESID 91 (Y): H 8.640 8.640 8.903 -0.263 RESID 92 (F): N 121.200 121.200 122.741 -1.541 RESID 92 (F): HA 5.660 5.660 5.260 0.400 RESID 92 (F): CA 56.510 56.510 54.971 1.540 RESID 92 (F): CB 42.700 42.700 42.097 0.603 RESID 92 (F): H 8.750 8.750 9.019 -0.269 RESID 93 (K): N 123.450 123.450 122.842 0.608 RESID 93 (K): HA 4.600 4.600 4.522 0.078 RESID 93 (K): C 174.200 174.200 174.866 -0.666 RESID 93 (K): CA 55.180 55.180 56.000 -0.820 RESID 93 (K): CB 31.680 31.680 32.096 -0.416 RESID 93 (K): H 8.560 8.560 8.961 -0.401 RESID 94 (N): N 118.800 118.800 122.133 -3.333 RESID 94 (N): HA 4.440 4.440 4.777 -0.337 RESID 94 (N): CA 51.210 51.210 51.945 -0.735 RESID 94 (N): CB 39.800 39.800 41.230 -1.430 RESID 94 (N): H 7.820 7.820 8.036 -0.215 RESID 95 (K): HA 4.330 4.330 4.411 -0.081 RESID 95 (K): C 175.800 175.800 175.739 0.061 RESID 95 (K): CA 56.210 56.210 56.765 -0.555 RESID 95 (K): CB 33.010 33.010 33.273 -0.263 RESID 96 (E): N 118.330 118.330 120.398 -2.068 RESID 96 (E): HA 4.510 4.510 4.313 0.197 RESID 96 (E): C 173.200 173.200 175.425 -2.225 RESID 96 (E): CA 54.100 54.100 55.025 -0.925 RESID 96 (E): CB 31.470 31.470 29.564 1.906 RESID 96 (E): H 7.120 7.120 7.568 -0.448 RESID 97 (E): N 115.630 115.630 119.417 -3.787 RESID 97 (E): HA 4.430 4.430 4.179 0.251 RESID 97 (E): CA 54.860 54.860 55.653 -0.793 RESID 97 (E): CB 29.270 29.270 28.608 0.662 RESID 97 (E): H 8.060 8.060 8.265 -0.205 RESID 98 (P): HA 5.000 5.000 4.190 0.810 RESID 98 (P): C 175.900 175.900 176.635 -0.735 RESID 98 (P): CA 62.160 62.160 64.012 -1.852 RESID 98 (P): CB 34.000 34.000 31.804 2.196 RESID 99 (R): N 122.800 122.800 120.046 2.754 RESID 99 (R): HA 4.630 4.630 4.345 0.285 RESID 99 (R): C 175.800 175.800 175.390 0.410 RESID 99 (R): CA 56.490 56.490 56.269 0.221 RESID 99 (R): CB 30.410 30.410 30.577 -0.167 RESID 99 (R): H 8.602 8.602 8.524 0.078 RESID 100 (K): N 113.220 113.220 116.740 -3.520 RESID 100 (K): HA 4.940 4.940 4.337 0.603 RESID 100 (K): C 174.100 174.100 174.397 -0.297 RESID 100 (K): CA 53.910 53.910 54.065 -0.155 RESID 100 (K): CB 34.720 34.720 35.728 -1.008 RESID 100 (K): H 7.650 7.650 7.322 0.328 RESID 101 (V): N 116.230 116.230 121.268 -5.038 RESID 101 (V): HA 4.270 4.270 4.129 0.141 RESID 101 (V): C 171.600 171.600 173.698 -2.098 RESID 101 (V): CA 60.260 60.260 59.223 1.037 RESID 101 (V): CB 35.180 35.180 35.068 0.112 RESID 101 (V): H 8.120 8.120 7.816 0.303 RESID 102 (R): N 124.980 124.980 127.912 -2.932 RESID 102 (R): HA 5.160 5.160 4.858 0.302 RESID 102 (R): C 174.340 174.340 175.225 -0.885 RESID 102 (R): CA 53.750 53.750 54.767 -1.016 RESID 102 (R): CB 33.350 33.350 31.447 1.903 RESID 102 (R): H 7.930 7.930 8.266 -0.336 RESID 103 (F): N 124.590 124.590 127.210 -2.620 RESID 103 (F): HA 4.792 4.792 4.795 -0.003 RESID 103 (F): C 174.280 174.280 174.635 -0.355 RESID 103 (F): CA 55.980 55.980 55.025 0.955 RESID 103 (F): CB 42.250 42.250 40.230 2.020 RESID 103 (F): H 9.390 9.390 9.189 0.201 RESID 104 (D): N 124.700 124.700 126.846 -2.146 RESID 104 (D): HA 4.799 4.799 4.705 0.094 RESID 104 (D): C 174.500 174.500 174.906 -0.406 RESID 104 (D): CA 54.390 54.390 55.053 -0.663 RESID 104 (D): CB 40.230 40.230 39.948 0.282 RESID 104 (D): H 9.010 9.010 8.978 0.032 RESID 105 (Y): N 129.840 129.840 125.846 3.994 RESID 105 (Y): HA 4.100 4.100 4.510 -0.410 RESID 105 (Y): C 173.100 173.100 174.406 -1.306 RESID 105 (Y): CA 58.680 58.680 57.760 0.920 RESID 105 (Y): CB 41.850 41.850 40.457 1.393 RESID 105 (Y): H 8.140 8.140 8.431 -0.291 RESID 106 (D): N 126.800 126.800 128.374 -1.574 RESID 106 (D): HA 4.220 4.220 4.303 -0.083 RESID 106 (D): C 172.900 172.900 174.531 -1.631 RESID 106 (D): CA 53.510 53.510 53.818 -0.308 RESID 106 (D): CB 39.500 39.500 41.060 -1.560 RESID 106 (D): H 7.730 7.730 8.429 -0.699 RESID 107 (L): N 132.150 132.150 128.676 3.474 RESID 107 (L): HA 2.840 2.840 3.375 -0.535 RESID 107 (L): C 172.100 172.100 174.956 -2.856 RESID 107 (L): CA 53.700 53.700 53.829 -0.129 RESID 107 (L): CB 39.240 39.240 41.110 -1.870 RESID 107 (L): H 7.770 7.770 7.701 0.069 RESID 108 (F): N 118.960 118.960 121.806 -2.846 RESID 108 (F): HA 4.690 4.690 4.869 -0.179 RESID 108 (F): C 174.300 174.300 173.716 0.584 RESID 108 (F): CA 54.690 54.690 55.212 -0.521 RESID 108 (F): CB 40.290 40.290 40.407 -0.117 RESID 108 (F): H 6.060 6.060 7.017 -0.957 RESID 109 (L): N 118.900 118.900 123.542 -4.642 RESID 109 (L): HA 4.400 4.400 4.606 -0.206 RESID 109 (L): CA 52.160 52.160 53.351 -1.191 RESID 109 (L): CB 43.080 43.080 44.290 -1.210 RESID 109 (L): H 8.388 8.388 8.391 -0.003 RESID 111 (L): HA 4.440 4.440 4.416 0.024 RESID 111 (L): C 177.300 177.300 177.275 0.025 RESID 111 (L): CA 54.220 54.220 55.324 -1.104 RESID 111 (L): CB 43.870 43.870 42.542 1.327 RESID 112 (E): N 120.660 120.660 122.747 -2.087 RESID 112 (E): HA 4.170 4.170 4.094 0.076 RESID 112 (E): CA 58.460 58.460 58.300 0.160 RESID 112 (E): CB 29.690 29.690 30.014 -0.324 RESID 112 (E): H 8.780 8.780 8.853 -0.073 RESID 113 (G): C 173.900 173.900 173.871 0.029 RESID 113 (G): CA 44.950 44.950 44.943 0.007 RESID 114 (H): N 120.890 120.890 121.440 -0.550 RESID 114 (H): HA 4.906 4.906 5.112 -0.206 RESID 114 (H): CA 54.770 54.770 54.325 0.445 RESID 114 (H): CB 30.590 30.590 32.350 -1.760 RESID 114 (H): H 7.934 7.934 8.000 -0.066 RESID 115 (P): HA 4.800 4.800 5.102 -0.302 RESID 115 (P): CA 62.090 62.090 61.178 0.912 RESID 115 (P): CB 30.680 30.680 31.789 -1.109 RESID 116 (P): C 176.600 176.600 175.798 0.802 RESID 116 (P): CB 32.300 32.300 32.216 0.084 RESID 117 (V): N 127.480 127.480 126.825 0.655 RESID 117 (V): HA 3.790 3.790 4.321 -0.531 RESID 117 (V): CA 62.700 62.700 61.756 0.944 RESID 117 (V): CB 33.200 33.200 33.266 -0.066 RESID 117 (V): H 8.890 8.890 8.000 0.890 RESID 118 (N): HA 4.990 4.990 4.924 0.066 RESID 118 (N): C 172.700 172.700 173.685 -0.985 RESID 118 (N): CA 53.360 53.360 53.391 -0.030 RESID 118 (N): CB 39.200 39.200 40.368 -1.169 RESID 119 (H): N 124.930 124.930 126.111 -1.181 RESID 119 (H): HA 4.820 4.820 5.061 -0.241 RESID 119 (H): C 173.500 173.500 172.725 0.775 RESID 119 (H): CA 56.970 56.970 55.586 1.385 RESID 119 (H): CB 34.670 34.670 34.267 0.403 RESID 119 (H): H 8.790 8.790 8.636 0.154 RESID 120 (L): N 128.280 128.280 123.639 4.641 RESID 120 (L): HA 4.950 4.950 5.251 -0.301 RESID 120 (L): C 174.030 174.030 174.814 -0.784 RESID 120 (L): CA 54.440 54.440 53.662 0.778 RESID 120 (L): CB 46.600 46.600 46.480 0.120 RESID 120 (L): H 7.460 7.460 8.112 -0.652 RESID 121 (R): N 128.060 128.060 122.988 5.072 RESID 121 (R): HA 4.640 4.640 4.625 0.015 RESID 121 (R): C 173.400 173.400 173.623 -0.223 RESID 121 (R): CA 54.360 54.360 54.490 -0.130 RESID 121 (R): CB 34.260 34.260 33.668 0.592 RESID 121 (R): H 9.860 9.860 9.179 0.681 RESID 122 (C): N 125.290 125.290 122.525 2.765 RESID 122 (C): HA 5.020 5.020 5.158 -0.138 RESID 122 (C): C 174.600 174.600 174.654 -0.054 RESID 122 (C): CA 58.290 58.290 56.717 1.573 RESID 122 (C): CB 28.030 28.030 28.890 -0.860 RESID 122 (C): H 8.835 8.835 8.699 0.136 RESID 123 (E): N 125.920 125.920 124.522 1.398 RESID 123 (E): HA 4.680 4.680 4.491 0.189 RESID 123 (E): C 174.500 174.500 174.603 -0.103 RESID 123 (E): CA 54.420 54.420 54.731 -0.311 RESID 123 (E): CB 32.583 32.583 31.944 0.639 RESID 123 (E): H 8.970 8.970 9.220 -0.250 RESID 124 (K): N 121.837 121.837 123.101 -1.264 RESID 124 (K): HA 4.960 4.960 4.625 0.335 RESID 124 (K): C 175.700 175.700 175.795 -0.095 RESID 124 (K): CA 55.357 55.357 55.258 0.099 RESID 124 (K): CB 34.189 34.189 33.816 0.374 RESID 124 (K): H 8.652 8.652 8.458 0.194 RESID 125 (L): N 127.000 127.000 130.577 -3.577 RESID 125 (L): HA 4.650 4.650 4.587 0.063 RESID 125 (L): C 175.110 175.110 175.528 -0.418 RESID 125 (L): CA 53.854 53.854 53.766 0.088 RESID 125 (L): CB 44.267 44.267 42.792 1.475 RESID 125 (L): H 9.175 9.175 9.113 0.062 RESID 126 (T): N 117.779 117.779 120.029 -2.250 RESID 126 (T): HA 4.650 4.650 4.629 0.021 RESID 126 (T): C 173.200 173.200 173.662 -0.462 RESID 126 (T): CA 62.036 62.036 61.568 0.468 RESID 126 (T): CB 70.284 70.284 69.302 0.982 RESID 126 (T): H 8.331 8.331 8.373 -0.042 RESID 127 (F): N 126.576 126.576 126.708 -0.132 RESID 127 (F): HA 4.590 4.590 4.737 -0.147 RESID 127 (F): C 174.860 174.860 174.768 0.092 RESID 127 (F): CA 56.864 56.864 56.619 0.245 RESID 127 (F): CB 39.000 39.000 40.216 -1.216 RESID 127 (F): H 9.051 9.051 8.880 0.171 RESID 128 (N): N 123.040 123.040 122.495 0.545 RESID 128 (N): HA 4.620 4.620 4.553 0.067 RESID 128 (N): CA 54.480 54.480 53.556 0.924 RESID 128 (N): CB 39.460 39.460 38.550 0.910 RESID 128 (N): H 8.880 8.880 8.690 0.190 RESID 129 (N): HA 4.760 4.760 4.544 0.216 RESID 129 (N): CA 52.900 52.900 53.316 -0.416 RESID 129 (N): CB 38.730 38.730 38.306 0.424 RESID 130 (P): HA 4.790 4.790 4.647 0.143 RESID 130 (P): C 177.470 177.470 175.628 1.842 RESID 130 (P): CA 62.574 62.574 62.478 0.096 RESID 130 (P): CB 32.310 32.310 34.098 -1.788 RESID 131 (T): N 113.400 113.400 114.377 -0.977 RESID 131 (T): HA 4.300 4.300 4.227 0.073 RESID 131 (T): C 175.200 175.200 176.170 -0.970 RESID 131 (T): CA 62.200 62.200 61.741 0.459 RESID 131 (T): CB 70.600 70.600 70.993 -0.393 RESID 131 (T): H 8.950 8.950 9.195 -0.245 RESID 132 (E): N 122.199 122.199 125.953 -3.754 RESID 132 (E): HA 4.010 4.010 4.022 -0.012 RESID 132 (E): C 178.700 178.700 178.276 0.424 RESID 132 (E): CA 60.294 60.294 60.112 0.182 RESID 132 (E): CB 29.161 29.161 29.597 -0.436 RESID 132 (E): H 8.932 8.932 9.045 -0.113 RESID 133 (D): N 116.324 116.324 119.628 -3.304 RESID 133 (D): HA 4.330 4.330 4.381 -0.051 RESID 133 (D): C 177.800 177.800 179.185 -1.385 RESID 133 (D): CA 57.546 57.546 57.656 -0.110 RESID 133 (D): CB 41.823 41.823 40.669 1.154 RESID 133 (D): H 8.490 8.490 7.917 0.573 RESID 134 (F): N 119.914 119.914 121.951 -2.037 RESID 134 (F): HA 4.610 4.610 4.306 0.304 RESID 134 (F): C 177.300 177.300 176.790 0.510 RESID 134 (F): CA 59.538 59.538 59.423 0.114 RESID 134 (F): CB 39.200 39.200 39.031 0.169 RESID 134 (F): H 7.787 7.787 7.627 0.160 RESID 135 (R): N 119.794 119.794 120.007 -0.213 RESID 135 (R): HA 3.350 3.350 3.639 -0.289 RESID 135 (R): C 177.370 177.370 178.229 -0.859 RESID 135 (R): CA 60.376 60.376 59.871 0.505 RESID 135 (R): CB 30.396 30.396 29.870 0.526 RESID 135 (R): H 9.087 9.087 8.601 0.486 RESID 136 (R): N 114.554 114.554 118.808 -4.254 RESID 136 (R): HA 3.820 3.820 3.896 -0.076 RESID 136 (R): C 178.950 178.950 178.640 0.310 RESID 136 (R): CA 59.800 59.800 59.884 -0.084 RESID 136 (R): CB 30.217 30.217 30.172 0.045 RESID 136 (R): H 7.747 7.747 8.449 -0.702 RESID 137 (K): N 118.298 118.298 119.006 -0.708 RESID 137 (K): HA 3.900 3.900 3.972 -0.072 RESID 137 (K): C 177.980 177.980 179.039 -1.059 RESID 137 (K): CA 60.395 60.395 59.525 0.870 RESID 137 (K): CB 32.447 32.447 32.429 0.018 RESID 137 (K): H 7.154 7.154 7.438 -0.284 RESID 138 (L): N 117.159 117.159 118.732 -1.573 RESID 138 (L): HA 3.420 3.420 3.700 -0.280 RESID 138 (L): C 179.100 179.100 178.853 0.247 RESID 138 (L): CA 57.231 57.231 57.272 -0.041 RESID 138 (L): CB 42.328 42.328 41.322 1.006 RESID 138 (L): H 7.709 7.709 7.719 -0.010 RESID 139 (L): N 115.158 115.158 116.597 -1.439 RESID 139 (L): HA 4.150 4.150 4.045 0.105 RESID 139 (L): C 177.600 177.600 178.793 -1.193 RESID 139 (L): CA 55.529 55.529 56.709 -1.180 RESID 139 (L): CB 41.744 41.744 41.875 -0.131 RESID 139 (L): H 7.507 7.507 7.921 -0.414 RESID 140 (K): N 120.256 120.256 118.241 2.015 RESID 140 (K): HA 4.110 4.110 4.022 0.088 RESID 140 (K): C 175.800 175.800 177.157 -1.357 RESID 140 (K): CA 57.052 57.052 57.388 -0.336 RESID 140 (K): CB 32.646 32.646 32.394 0.252 RESID 140 (K): H 7.304 7.304 7.497 -0.193 N HA C CA CB H RESID 5 (A): 3.741 0.223 ----- 0.312 0.595 0.172 RESID 6 (S): ----- -0.128 ----- 0.562 0.469 ----- RESID 7 (S): ----- -0.090 ----- 0.049 -0.368 ----- RESID 8 (C): ----- -0.045 0.027 1.037 -2.351 ----- RESID 9 (A): 0.766 -0.050 0.549 0.289 1.350 -0.341 RESID 10 (V): -4.473 0.139 -1.197 -0.015 2.061 -0.133 RESID 11 (Q): -0.479 0.051 -0.067 -0.524 0.980 -0.022 RESID 12 (V): -1.085 0.229 -1.147 -0.149 1.994 0.016 RESID 13 (K): -3.007 -0.249 -1.282 0.457 2.139 -0.289 RESID 14 (L): -5.036 -0.216 -0.335 -0.238 0.871 0.496 RESID 15 (E): -1.190 -0.283 -1.199 0.921 -1.200 -0.145 RESID 16 (L): -1.936 -0.191 -1.586 0.277 2.552 0.195 RESID 17 (G): -0.460 ----- -1.996 1.655 ----- -1.448 RESID 18 (H): -6.906 -0.124 -0.244 -0.892 1.757 -0.789 RESID 19 (R): -3.108 0.322 1.545 -0.267 0.057 0.011 RESID 20 (A): -1.827 0.032 0.646 1.375 0.695 -0.159 RESID 21 (Q): 0.339 0.325 ----- 0.014 0.022 0.075 RESID 22 (V): ----- -0.969 1.154 3.168 -2.385 ----- RESID 23 (R): 0.765 -0.461 ----- 1.422 1.218 0.131 RESID 24 (K): ----- -0.121 0.446 1.135 -0.650 ----- RESID 25 (K): -2.952 0.136 ----- 0.034 1.450 0.187 RESID 26 (P): ----- 0.122 0.496 0.072 -0.214 ----- RESID 27 (T): -3.094 0.273 0.424 0.368 1.477 0.308 RESID 28 (V): -1.602 0.069 0.940 0.085 -0.258 0.372 RESID 29 (E): -0.145 -0.217 0.274 1.833 -1.126 -0.024 RESID 30 (G): -2.192 ----- 0.972 -0.759 ----- 0.139 RESID 31 (F): 0.359 -0.169 0.490 1.336 -3.775 0.141 RESID 32 (T): -3.805 -0.123 0.897 0.051 0.273 -1.413 RESID 33 (H): -0.222 0.247 0.269 0.361 3.529 0.310 RESID 34 (D): -5.143 0.020 -0.016 -0.936 -0.003 -0.247 RESID 35 (W): -1.776 0.163 1.590 0.193 2.046 0.314 RESID 36 (M): -0.915 -0.187 -0.694 0.904 -1.611 0.075 RESID 37 (V): 5.358 0.299 -1.993 -1.357 1.545 0.262 RESID 38 (F): -2.185 0.649 -2.041 -0.638 -0.315 -0.816 RESID 39 (V): -4.686 -0.673 0.194 1.829 1.286 -0.723 RESID 40 (R): 0.460 0.150 -0.029 -0.434 1.647 1.346 RESID 41 (G): 0.931 ----- ----- 1.281 ----- 0.268 RESID 42 (P): ----- 0.126 0.418 -0.141 -0.355 ----- RESID 43 (E): 0.852 -0.331 -1.479 -0.884 -1.193 0.221 RESID 44 (H): -3.872 0.100 0.902 0.232 -0.130 -0.350 RESID 45 (S): -1.719 0.263 -0.691 0.990 1.785 0.322 RESID 46 (N): -0.446 0.131 0.687 0.284 -1.439 1.390 RESID 47 (I): -6.073 0.504 -0.647 0.366 -1.552 -0.248 RESID 48 (Q): 3.225 0.150 -1.061 -0.204 -0.389 0.276 RESID 49 (H): -1.254 0.177 -0.619 -0.010 1.001 -0.197 RESID 50 (F): -3.440 0.312 -0.424 0.032 1.485 0.017 RESID 51 (V): 7.362 -0.527 -0.115 1.527 -1.772 -0.212 RESID 52 (E): 3.469 -0.535 -0.147 0.947 -0.763 0.461 RESID 53 (K): -4.395 -0.293 -2.197 0.329 -1.867 -0.178 RESID 54 (V): 2.754 0.108 -0.323 -0.193 -1.958 -0.161 RESID 55 (V): 4.470 -0.386 -0.050 0.152 -2.895 0.248 RESID 56 (F): 2.300 -0.298 -0.208 -0.176 -1.774 0.322 RESID 57 (H): -0.050 -0.197 -0.325 0.270 1.360 0.143 RESID 58 (L): -0.524 -0.190 -2.543 0.622 -1.365 1.084 RESID 59 (H): -0.396 ----- -1.459 3.387 -0.258 -2.760 RESID 60 (E): -3.144 0.037 -1.861 -0.328 -0.178 -0.519 RESID 61 (S): 2.860 -0.068 ----- -0.204 -0.320 1.123 RESID 62 (F): 0.751 -0.127 ----- 1.878 -0.456 0.505 RESID 63 (P): ----- -0.030 -0.122 -0.627 -0.160 ----- RESID 64 (R): -2.945 0.071 ----- -0.605 0.282 -0.019 RESID 65 (P): ----- -0.387 -1.450 1.818 -0.075 ----- RESID 66 (K): -1.197 -0.526 -0.424 0.209 -0.371 -0.213 RESID 67 (R): -0.212 0.119 -0.328 0.189 -1.265 0.321 RESID 68 (V): 4.020 -0.535 1.404 2.553 -0.089 0.238 RESID 69 (C): 0.915 0.273 ----- 1.014 0.383 0.538 RESID 70 (K): -1.507 -0.177 -1.515 1.731 -0.036 0.289 RESID 71 (D): -3.990 0.128 ----- -1.225 1.679 0.007 RESID 72 (P): ----- -0.837 ----- -2.268 -0.832 ----- RESID 73 (P): ----- -0.041 -1.322 -2.677 2.941 ----- RESID 74 (Y): 0.585 0.245 -2.638 -2.527 -4.271 0.578 RESID 75 (K): 1.956 0.409 -0.263 0.335 -0.702 -0.525 RESID 76 (V): -0.193 -0.265 -0.583 1.483 -0.178 0.274 RESID 77 (E): -1.021 -0.001 -0.597 -0.070 0.491 -0.328 RESID 78 (E): 2.573 -0.152 1.481 -0.140 2.996 -0.726 RESID 79 (S): -1.128 0.223 -0.582 1.394 0.457 -0.601 RESID 80 (G): -4.544 ----- 0.505 1.239 ----- -0.001 RESID 81 (Y): -1.551 0.296 0.111 -0.941 2.106 0.563 RESID 82 (A): -0.216 -0.167 ----- 0.493 1.138 -0.189 RESID 83 (G): 0.541 ----- -1.122 0.515 ----- -0.038 RESID 84 (F): -3.492 0.134 -0.997 -0.202 -0.988 -0.244 RESID 85 (I): -4.126 0.200 ----- -1.198 -1.710 -0.104 RESID 86 (L): -21.303 -0.010 ----- 2.171 0.228 1.176 RESID 87 (P): ----- 0.575 -0.482 0.284 0.986 ----- RESID 88 (I): -0.141 0.470 0.955 0.152 1.821 0.575 RESID 89 (E): -1.281 -0.112 -1.774 -0.372 1.218 0.337 RESID 90 (V): 0.342 0.031 0.051 0.790 0.541 0.247 RESID 91 (Y): -3.611 0.274 1.267 -1.906 1.409 -0.263 RESID 92 (F): -1.541 0.400 ----- 1.540 0.603 -0.269 RESID 93 (K): 0.608 0.078 -0.666 -0.820 -0.416 -0.401 RESID 94 (N): -3.333 -0.337 ----- -0.735 -1.430 -0.215 RESID 95 (K): ----- -0.081 0.061 -0.555 -0.263 ----- RESID 96 (E): -2.068 0.197 -2.225 -0.925 1.906 -0.448 RESID 97 (E): -3.787 0.251 ----- -0.793 0.662 -0.205 RESID 98 (P): ----- 0.810 -0.735 -1.852 2.196 ----- RESID 99 (R): 2.754 0.285 0.410 0.221 -0.167 0.078 RESID 100 (K): -3.520 0.603 -0.297 -0.155 -1.008 0.328 RESID 101 (V): -5.038 0.141 -2.098 1.037 0.112 0.303 RESID 102 (R): -2.932 0.302 -0.885 -1.016 1.903 -0.336 RESID 103 (F): -2.620 -0.003 -0.355 0.955 2.020 0.201 RESID 104 (D): -2.146 0.094 -0.406 -0.663 0.282 0.032 RESID 105 (Y): 3.994 -0.410 -1.306 0.920 1.393 -0.291 RESID 106 (D): -1.574 -0.083 -1.631 -0.308 -1.560 -0.699 RESID 107 (L): 3.474 -0.535 -2.856 -0.129 -1.870 0.069 RESID 108 (F): -2.846 -0.179 0.584 -0.521 -0.117 -0.957 RESID 109 (L): -4.642 -0.206 ----- -1.191 -1.210 -0.003 RESID 111 (L): ----- 0.024 0.025 -1.104 1.327 ----- RESID 112 (E): -2.087 0.076 ----- 0.160 -0.324 -0.073 RESID 113 (G): ----- ----- 0.029 0.007 ----- ----- RESID 114 (H): -0.550 -0.206 ----- 0.445 -1.760 -0.066 RESID 115 (P): ----- -0.302 ----- 0.912 -1.109 ----- RESID 116 (P): ----- ----- 0.802 ----- 0.084 ----- RESID 117 (V): 0.655 -0.531 ----- 0.944 -0.066 0.890 RESID 118 (N): ----- 0.066 -0.985 -0.030 -1.169 ----- RESID 119 (H): -1.181 -0.241 0.775 1.385 0.403 0.154 RESID 120 (L): 4.641 -0.301 -0.784 0.778 0.120 -0.652 RESID 121 (R): 5.072 0.015 -0.223 -0.130 0.592 0.681 RESID 122 (C): 2.765 -0.138 -0.054 1.573 -0.860 0.136 RESID 123 (E): 1.398 0.189 -0.103 -0.311 0.639 -0.250 RESID 124 (K): -1.264 0.335 -0.095 0.099 0.374 0.194 RESID 125 (L): -3.577 0.063 -0.418 0.088 1.475 0.062 RESID 126 (T): -2.250 0.021 -0.462 0.468 0.982 -0.042 RESID 127 (F): -0.132 -0.147 0.092 0.245 -1.216 0.171 RESID 128 (N): 0.545 0.067 ----- 0.924 0.910 0.190 RESID 129 (N): ----- 0.216 ----- -0.416 0.424 ----- RESID 130 (P): ----- 0.143 1.842 0.096 -1.788 ----- RESID 131 (T): -0.977 0.073 -0.970 0.459 -0.393 -0.245 RESID 132 (E): -3.754 -0.012 0.424 0.182 -0.436 -0.113 RESID 133 (D): -3.304 -0.051 -1.385 -0.110 1.154 0.573 RESID 134 (F): -2.037 0.304 0.510 0.114 0.169 0.160 RESID 135 (R): -0.213 -0.289 -0.859 0.505 0.526 0.486 RESID 136 (R): -4.254 -0.076 0.310 -0.084 0.045 -0.702 RESID 137 (K): -0.708 -0.072 -1.059 0.870 0.018 -0.284 RESID 138 (L): -1.573 -0.280 0.247 -0.041 1.006 -0.010 RESID 139 (L): -1.439 0.105 -1.193 -1.180 -0.131 -0.414 RESID 140 (K): 2.015 0.088 -1.357 -0.336 0.252 -0.193 DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 114 Average Difference: 1.068 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 139 Average Difference: 0.023 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 110 Average Difference: 0.374 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 135 Average Difference: -0.197 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 130 Average Difference: -0.107 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 114 Average Difference: 0.004 +/- 0.539 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 174.722 1.078 RESID 4 (M): CA 55.350 55.350 56.884 -1.534 RESID 4 (M): CB 32.880 32.880 32.397 0.483 RESID 5 (A): N 125.230 125.230 122.349 2.881 RESID 5 (A): HA 4.350 4.350 4.518 -0.168 RESID 5 (A): CA 52.430 52.430 51.607 0.823 RESID 5 (A): CB 19.370 19.370 20.503 -1.133 RESID 5 (A): H 8.320 8.320 8.072 0.248 RESID 6 (S): HA 4.490 4.490 4.571 -0.081 RESID 6 (S): CA 58.200 58.200 57.317 0.883 RESID 6 (S): CB 63.700 63.700 62.397 1.303 RESID 7 (S): HA 4.530 4.530 4.740 -0.210 RESID 7 (S): CA 58.200 58.200 58.561 -0.361 RESID 7 (S): CB 63.700 63.700 63.378 0.322 RESID 8 (C): HA 4.610 4.610 4.807 -0.197 RESID 8 (C): C 173.500 173.500 173.606 -0.106 RESID 8 (C): CA 58.340 58.340 56.595 1.745 RESID 8 (C): CB 28.490 28.490 28.266 0.224 RESID 9 (A): N 124.700 124.700 129.402 -4.702 RESID 9 (A): HA 4.790 4.790 5.123 -0.333 RESID 9 (A): C 177.400 177.400 176.887 0.513 RESID 9 (A): CA 52.070 52.070 50.456 1.614 RESID 9 (A): CB 20.629 20.629 20.458 0.171 RESID 9 (A): H 7.960 7.960 8.637 -0.677 RESID 10 (V): N 120.124 120.124 124.715 -4.591 RESID 10 (V): HA 4.290 4.290 4.121 0.169 RESID 10 (V): C 173.900 173.900 175.091 -1.191 RESID 10 (V): CA 61.550 61.550 61.564 -0.014 RESID 10 (V): CB 34.900 34.900 32.307 2.592 RESID 10 (V): H 8.424 8.424 8.508 -0.084 RESID 11 (Q): N 125.818 125.818 127.148 -1.330 RESID 11 (Q): HA 5.560 5.560 5.319 0.241 RESID 11 (Q): C 175.400 175.400 175.236 0.164 RESID 11 (Q): CA 54.123 54.123 54.749 -0.626 RESID 11 (Q): CB 32.029 32.029 30.362 1.667 RESID 11 (Q): H 8.636 8.636 8.591 0.045 RESID 12 (V): N 119.106 119.106 119.123 -0.017 RESID 12 (V): HA 4.630 4.630 4.401 0.229 RESID 12 (V): C 173.800 173.800 174.619 -0.819 RESID 12 (V): CA 59.800 59.800 59.187 0.613 RESID 12 (V): CB 35.711 35.711 33.755 1.956 RESID 12 (V): H 8.827 8.827 8.902 -0.075 RESID 13 (K): N 121.700 121.700 125.668 -3.968 RESID 13 (K): HA 5.200 5.200 5.262 -0.062 RESID 13 (K): C 175.030 175.030 176.151 -1.121 RESID 13 (K): CA 55.430 55.430 55.057 0.373 RESID 13 (K): CB 35.920 35.920 34.222 1.698 RESID 13 (K): H 8.234 8.234 8.518 -0.284 RESID 14 (L): N 119.100 119.100 123.712 -4.612 RESID 14 (L): HA 4.950 4.950 5.200 -0.250 RESID 14 (L): C 175.110 175.110 175.876 -0.766 RESID 14 (L): CA 53.357 53.357 53.259 0.098 RESID 14 (L): CB 46.921 46.921 46.001 0.920 RESID 14 (L): H 8.840 8.840 8.245 0.595 RESID 15 (E): N 120.978 120.978 119.937 1.041 RESID 15 (E): HA 4.990 4.990 5.028 -0.038 RESID 15 (E): C 173.800 173.800 174.475 -0.675 RESID 15 (E): CA 55.428 55.428 55.131 0.297 RESID 15 (E): CB 31.826 31.826 33.462 -1.635 RESID 15 (E): H 9.181 9.181 8.990 0.191 RESID 16 (L): N 124.438 124.438 126.021 -1.583 RESID 16 (L): HA 5.110 5.110 5.344 -0.234 RESID 16 (L): C 174.700 174.700 176.199 -1.499 RESID 16 (L): CA 53.076 53.076 52.566 0.510 RESID 16 (L): CB 44.892 44.892 42.958 1.934 RESID 16 (L): H 8.891 8.891 8.657 0.234 RESID 17 (G): N 108.067 108.067 108.094 -0.027 RESID 17 (G): C 170.350 170.350 172.274 -1.924 RESID 17 (G): CA 46.984 46.984 45.392 1.592 RESID 17 (G): H 7.227 7.227 8.427 -1.200 RESID 18 (H): N 111.200 111.200 118.267 -7.067 RESID 18 (H): HA 5.620 5.620 5.806 -0.186 RESID 18 (H): C 172.400 172.400 172.668 -0.268 RESID 18 (H): CA 54.940 54.940 55.776 -0.836 RESID 18 (H): CB 34.160 34.160 32.506 1.654 RESID 18 (H): H 8.150 8.150 9.163 -1.013 RESID 19 (R): N 117.800 117.800 122.055 -4.255 RESID 19 (R): HA 5.100 5.100 4.676 0.424 RESID 19 (R): C 175.800 175.800 174.139 1.661 RESID 19 (R): CA 53.500 53.500 54.086 -0.586 RESID 19 (R): CB 34.650 34.650 35.066 -0.416 RESID 19 (R): H 9.010 9.010 8.994 0.016 RESID 20 (A): N 120.390 120.390 121.984 -1.594 RESID 20 (A): HA 5.530 5.530 5.569 -0.039 RESID 20 (A): C 175.800 175.800 175.177 0.623 RESID 20 (A): CA 52.190 52.190 50.868 1.322 RESID 20 (A): CB 23.750 23.750 23.210 0.539 RESID 20 (A): H 8.070 8.070 8.359 -0.289 RESID 21 (Q): N 121.790 121.790 121.751 0.039 RESID 21 (Q): HA 5.230 5.230 5.049 0.181 RESID 21 (Q): CA 54.330 54.330 53.934 0.396 RESID 21 (Q): CB 32.900 32.900 33.379 -0.479 RESID 21 (Q): H 9.240 9.240 9.085 0.155 RESID 22 (V): HA 3.630 3.630 4.341 -0.711 RESID 22 (V): C 176.500 176.500 175.183 1.317 RESID 22 (V): CA 63.030 63.030 60.006 3.024 RESID 22 (V): CB 31.600 31.600 33.528 -1.928 RESID 23 (R): N 127.840 127.840 127.712 0.128 RESID 23 (R): HA 4.130 4.130 4.562 -0.432 RESID 23 (R): CA 56.600 56.600 55.386 1.214 RESID 23 (R): CB 32.150 32.150 30.857 1.293 RESID 23 (R): H 8.720 8.720 8.396 0.324 RESID 24 (K): HA 4.040 4.040 4.171 -0.131 RESID 24 (K): C 176.960 176.960 176.446 0.514 RESID 24 (K): CA 58.800 58.800 57.769 1.032 RESID 24 (K): CB 32.060 32.060 32.083 -0.023 RESID 25 (K): N 115.870 115.870 120.127 -4.257 RESID 25 (K): HA 4.830 4.830 4.654 0.176 RESID 25 (K): CA 52.960 52.960 53.742 -0.782 RESID 25 (K): CB 35.080 35.080 33.286 1.794 RESID 25 (K): H 7.720 7.720 7.620 0.100 RESID 26 (P): HA 4.830 4.830 4.691 0.139 RESID 26 (P): C 177.400 177.400 176.789 0.611 RESID 26 (P): CA 62.650 62.650 62.760 -0.110 RESID 26 (P): CB 32.390 32.390 32.371 0.019 RESID 27 (T): N 111.270 111.270 114.818 -3.548 RESID 27 (T): HA 4.530 4.530 4.178 0.352 RESID 27 (T): C 177.300 177.300 176.906 0.394 RESID 27 (T): CA 61.300 61.300 61.312 -0.012 RESID 27 (T): CB 71.460 71.460 69.961 1.499 RESID 27 (T): H 8.380 8.380 8.021 0.359 RESID 28 (V): N 121.170 121.170 122.806 -1.636 RESID 28 (V): HA 3.883 3.883 3.809 0.074 RESID 28 (V): C 177.030 177.030 176.039 0.991 RESID 28 (V): CA 65.200 65.200 65.095 0.105 RESID 28 (V): CB 31.400 31.400 31.658 -0.258 RESID 28 (V): H 8.910 8.910 8.545 0.365 RESID 29 (E): N 116.800 116.800 116.670 0.130 RESID 29 (E): HA 3.920 3.920 4.184 -0.264 RESID 29 (E): C 176.200 176.200 175.910 0.290 RESID 29 (E): CA 57.250 57.250 55.403 1.847 RESID 29 (E): CB 28.170 28.170 29.542 -1.372 RESID 29 (E): H 7.990 7.990 7.765 0.225 RESID 30 (G): N 105.500 105.500 107.828 -2.328 RESID 30 (G): C 174.900 174.900 173.941 0.959 RESID 30 (G): CA 44.460 44.460 45.201 -0.741 RESID 30 (G): H 7.950 7.950 7.829 0.121 RESID 31 (F): N 119.300 119.300 118.943 0.357 RESID 31 (F): HA 4.760 4.760 4.995 -0.235 RESID 31 (F): C 176.400 176.400 175.883 0.517 RESID 31 (F): CA 55.900 55.900 54.487 1.413 RESID 31 (F): CB 35.500 35.500 38.964 -3.464 RESID 31 (F): H 7.520 7.520 7.359 0.161 RESID 32 (T): N 112.300 112.300 117.713 -5.413 RESID 32 (T): HA 4.330 4.330 4.406 -0.076 RESID 32 (T): C 175.200 175.200 174.091 1.109 RESID 32 (T): CA 62.780 62.780 62.928 -0.148 RESID 32 (T): CB 70.350 70.350 70.239 0.111 RESID 32 (T): H 7.770 7.770 9.048 -1.278 RESID 33 (H): N 121.900 121.900 122.809 -0.909 RESID 33 (H): HA 5.500 5.500 5.232 0.268 RESID 33 (H): C 173.880 173.880 173.548 0.332 RESID 33 (H): CA 56.780 56.780 57.105 -0.325 RESID 33 (H): CB 35.640 35.640 32.027 3.613 RESID 33 (H): H 9.110 9.110 8.868 0.242 RESID 34 (D): N 120.300 120.300 125.063 -4.763 RESID 34 (D): HA 5.400 5.400 5.502 -0.102 RESID 34 (D): C 175.100 175.100 174.989 0.111 RESID 34 (D): CA 53.310 53.310 53.798 -0.488 RESID 34 (D): CB 43.100 43.100 43.595 -0.495 RESID 34 (D): H 8.810 8.810 8.834 -0.024 RESID 35 (W): N 119.800 119.800 120.799 -0.999 RESID 35 (W): HA 5.730 5.730 5.575 0.155 RESID 35 (W): C 174.900 174.900 173.350 1.550 RESID 35 (W): CA 54.900 54.900 54.900 0.000 RESID 35 (W): CB 35.070 35.070 32.990 2.080 RESID 35 (W): H 9.250 9.250 8.929 0.321 RESID 36 (M): N 120.980 120.980 122.862 -1.882 RESID 36 (M): HA 5.750 5.750 5.924 -0.174 RESID 36 (M): C 173.700 173.700 174.481 -0.781 RESID 36 (M): CA 54.830 54.830 53.918 0.912 RESID 36 (M): CB 35.220 35.220 36.436 -1.216 RESID 36 (M): H 9.080 9.080 8.912 0.168 RESID 37 (V): N 126.220 126.220 121.951 4.269 RESID 37 (V): HA 5.310 5.310 5.054 0.256 RESID 37 (V): C 172.300 172.300 174.462 -2.162 RESID 37 (V): CA 58.540 58.540 60.022 -1.482 RESID 37 (V): CB 35.070 35.070 33.492 1.578 RESID 37 (V): H 9.080 9.080 8.879 0.201 RESID 38 (F): N 120.640 120.640 122.196 -1.556 RESID 38 (F): HA 5.970 5.970 5.330 0.640 RESID 38 (F): C 172.960 172.960 175.049 -2.089 RESID 38 (F): CA 56.130 56.130 56.792 -0.662 RESID 38 (F): CB 43.000 43.000 43.480 -0.480 RESID 38 (F): H 8.320 8.320 9.024 -0.704 RESID 39 (V): N 116.500 116.500 120.907 -4.407 RESID 39 (V): HA 5.010 5.010 5.700 -0.690 RESID 39 (V): C 174.700 174.700 174.424 0.276 RESID 39 (V): CA 61.640 61.640 59.897 1.743 RESID 39 (V): CB 35.400 35.400 34.063 1.337 RESID 39 (V): H 8.580 8.580 9.268 -0.688 RESID 40 (R): N 124.100 124.100 124.289 -0.189 RESID 40 (R): HA 5.080 5.080 4.945 0.135 RESID 40 (R): C 173.800 173.800 174.092 -0.292 RESID 40 (R): CA 54.930 54.930 56.051 -1.121 RESID 40 (R): CB 33.580 33.580 32.557 1.023 RESID 40 (R): H 9.880 9.880 8.737 1.143 RESID 41 (G): N 107.640 107.640 106.340 1.300 RESID 41 (G): CA 43.970 43.970 42.588 1.382 RESID 41 (G): H 8.910 8.910 8.595 0.315 RESID 42 (P): HA 4.490 4.490 4.383 0.107 RESID 42 (P): C 177.300 177.300 176.957 0.343 RESID 42 (P): CA 62.440 62.440 62.385 0.055 RESID 42 (P): CB 32.110 32.110 32.565 -0.455 RESID 43 (E): N 121.050 121.050 120.652 0.398 RESID 43 (E): HA 3.790 3.790 4.119 -0.329 RESID 43 (E): C 176.110 176.110 176.837 -0.727 RESID 43 (E): CA 57.850 57.850 58.739 -0.889 RESID 43 (E): CB 27.850 27.850 28.796 -0.946 RESID 43 (E): H 9.060 9.060 8.793 0.267 RESID 44 (H): N 114.100 114.100 117.088 -2.988 RESID 44 (H): HA 4.351 4.351 4.295 0.056 RESID 44 (H): C 175.170 175.170 174.501 0.669 RESID 44 (H): CA 57.650 57.650 56.976 0.674 RESID 44 (H): CB 28.370 28.370 28.576 -0.206 RESID 44 (H): H 8.420 8.420 8.682 -0.262 RESID 45 (S): N 115.540 115.540 118.001 -2.461 RESID 45 (S): HA 4.560 4.560 4.321 0.239 RESID 45 (S): C 173.700 173.700 174.005 -0.305 RESID 45 (S): CA 58.710 58.710 57.225 1.484 RESID 45 (S): CB 65.040 65.040 63.403 1.637 RESID 45 (S): H 7.870 7.870 7.644 0.226 RESID 46 (N): N 123.900 123.900 124.370 -0.470 RESID 46 (N): HA 5.120 5.120 4.937 0.183 RESID 46 (N): C 176.300 176.300 175.685 0.615 RESID 46 (N): CA 52.690 52.690 52.558 0.132 RESID 46 (N): CB 38.730 38.730 40.027 -1.297 RESID 46 (N): H 9.480 9.480 8.472 1.008 RESID 47 (I): N 115.240 115.240 121.111 -5.871 RESID 47 (I): HA 3.940 3.940 3.437 0.503 RESID 47 (I): C 176.000 176.000 176.607 -0.607 RESID 47 (I): CA 63.200 63.200 62.904 0.296 RESID 47 (I): CB 36.700 36.700 38.288 -1.587 RESID 47 (I): H 8.170 8.170 8.394 -0.224 RESID 48 (Q): N 123.200 123.200 119.970 3.230 RESID 48 (Q): HA 4.280 4.280 4.159 0.121 RESID 48 (Q): C 175.670 175.670 176.657 -0.987 RESID 48 (Q): CA 57.900 57.900 57.965 -0.065 RESID 48 (Q): CB 26.990 26.990 27.256 -0.266 RESID 48 (Q): H 8.850 8.850 8.562 0.288 RESID 49 (H): N 115.400 115.400 116.427 -1.027 RESID 49 (H): HA 4.570 4.570 4.392 0.178 RESID 49 (H): C 176.380 176.380 176.939 -0.559 RESID 49 (H): CA 58.750 58.750 58.727 0.023 RESID 49 (H): CB 31.620 31.620 30.511 1.109 RESID 49 (H): H 7.400 7.400 7.606 -0.206 RESID 50 (F): N 109.800 109.800 112.826 -3.026 RESID 50 (F): HA 5.230 5.230 4.918 0.312 RESID 50 (F): C 173.800 173.800 174.295 -0.495 RESID 50 (F): CA 56.660 56.660 56.801 -0.141 RESID 50 (F): CB 41.000 41.000 39.653 1.347 RESID 50 (F): H 7.570 7.570 7.485 0.085 RESID 51 (V): N 127.810 127.810 120.259 7.551 RESID 51 (V): HA 4.370 4.370 4.940 -0.570 RESID 51 (V): C 174.500 174.500 174.562 -0.062 RESID 51 (V): CA 63.000 63.000 61.424 1.576 RESID 51 (V): CB 33.280 33.280 35.016 -1.736 RESID 51 (V): H 7.810 7.810 8.018 -0.208 RESID 52 (E): N 130.700 130.700 127.189 3.511 RESID 52 (E): HA 3.980 3.980 4.558 -0.578 RESID 52 (E): C 175.400 175.400 175.548 -0.148 RESID 52 (E): CA 58.100 58.100 57.041 1.059 RESID 52 (E): CB 31.580 31.580 32.460 -0.880 RESID 52 (E): H 9.380 9.380 8.893 0.487 RESID 53 (K): N 109.200 109.200 114.742 -5.542 RESID 53 (K): HA 4.800 4.800 5.066 -0.266 RESID 53 (K): C 172.300 172.300 174.663 -2.363 RESID 53 (K): CA 54.840 54.840 54.420 0.420 RESID 53 (K): CB 34.250 34.250 36.193 -1.943 RESID 53 (K): H 7.190 7.190 7.453 -0.263 RESID 54 (V): N 120.380 120.380 117.739 2.641 RESID 54 (V): HA 4.770 4.770 4.697 0.073 RESID 54 (V): C 173.600 173.600 173.859 -0.259 RESID 54 (V): CA 61.040 61.040 61.425 -0.385 RESID 54 (V): CB 34.700 34.700 36.671 -1.971 RESID 54 (V): H 8.450 8.450 8.284 0.166 RESID 55 (V): N 126.920 126.920 122.984 3.936 RESID 55 (V): HA 4.700 4.700 5.196 -0.496 RESID 55 (V): C 173.800 173.800 173.867 -0.067 RESID 55 (V): CA 60.870 60.870 60.807 0.063 RESID 55 (V): CB 34.100 34.100 36.941 -2.841 RESID 55 (V): H 9.260 9.260 8.914 0.346 RESID 56 (F): N 126.130 126.130 124.253 1.877 RESID 56 (F): HA 4.690 4.690 5.069 -0.379 RESID 56 (F): C 174.000 174.000 174.432 -0.432 RESID 56 (F): CA 56.580 56.580 56.615 -0.035 RESID 56 (F): CB 40.890 40.890 42.701 -1.811 RESID 56 (F): H 9.290 9.290 9.264 0.026 RESID 57 (H): N 124.180 124.180 123.670 0.510 RESID 57 (H): HA 4.800 4.800 5.012 -0.212 RESID 57 (H): C 174.700 174.700 174.700 0.000 RESID 57 (H): CA 55.320 55.320 55.085 0.235 RESID 57 (H): CB 30.100 30.100 29.157 0.943 RESID 57 (H): H 8.690 8.690 8.666 0.024 RESID 58 (L): N 122.050 122.050 123.036 -0.986 RESID 58 (L): HA 4.240 4.240 4.437 -0.197 RESID 58 (L): C 174.400 174.400 176.875 -2.475 RESID 58 (L): CA 55.410 55.410 54.535 0.875 RESID 58 (L): CB 41.160 41.160 42.387 -1.227 RESID 58 (L): H 9.050 9.050 8.268 0.782 RESID 59 (H): N 118.510 118.510 118.164 0.346 RESID 59 (H): C 175.300 175.300 176.459 -1.159 RESID 59 (H): CA 59.110 59.110 56.117 2.993 RESID 59 (H): CB 30.930 30.930 30.819 0.111 RESID 59 (H): H 5.160 5.160 7.879 -2.719 RESID 60 (E): N 122.190 122.190 126.366 -4.176 RESID 60 (E): HA 3.960 3.960 3.953 0.007 RESID 60 (E): C 175.130 175.130 176.830 -1.700 RESID 60 (E): CA 59.010 59.010 59.020 -0.010 RESID 60 (E): CB 28.820 28.820 28.837 -0.017 RESID 60 (E): H 7.960 7.960 8.387 -0.427 RESID 61 (S): N 116.940 116.940 113.319 3.621 RESID 61 (S): HA 4.200 4.200 4.346 -0.146 RESID 61 (S): CA 60.010 60.010 59.574 0.436 RESID 61 (S): CB 63.140 63.140 63.679 -0.539 RESID 61 (S): H 8.540 8.540 7.953 0.587 RESID 62 (F): N 123.700 123.700 122.668 1.032 RESID 62 (F): HA 4.550 4.550 4.591 -0.041 RESID 62 (F): CA 57.940 57.940 56.012 1.928 RESID 62 (F): CB 38.400 38.400 38.797 -0.397 RESID 62 (F): H 8.640 8.640 8.161 0.479 RESID 63 (P): HA 4.410 4.410 4.451 -0.041 RESID 63 (P): C 176.400 176.400 176.111 0.289 RESID 63 (P): CA 62.600 62.600 63.344 -0.744 RESID 63 (P): CB 31.860 31.860 32.047 -0.187 RESID 64 (R): N 116.840 116.840 120.392 -3.552 RESID 64 (R): HA 4.100 4.100 4.110 -0.010 RESID 64 (R): CA 55.610 55.610 56.105 -0.495 RESID 64 (R): CB 28.830 28.830 29.027 -0.197 RESID 64 (R): H 8.890 8.890 8.582 0.308 RESID 65 (P): HA 3.990 3.990 4.391 -0.401 RESID 65 (P): C 175.800 175.800 177.035 -1.235 RESID 65 (P): CA 65.810 65.810 63.949 1.861 RESID 65 (P): CB 31.880 31.880 31.989 -0.109 RESID 66 (K): N 119.035 119.035 120.185 -1.150 RESID 66 (K): HA 4.610 4.610 5.052 -0.442 RESID 66 (K): C 175.400 175.400 175.820 -0.420 RESID 66 (K): CA 55.453 55.453 55.334 0.119 RESID 66 (K): CB 31.730 31.730 32.059 -0.329 RESID 66 (K): H 7.630 7.630 7.868 -0.238 RESID 67 (R): N 127.394 127.394 127.501 -0.107 RESID 67 (R): HA 4.740 4.740 4.618 0.122 RESID 67 (R): C 174.500 174.500 174.745 -0.245 RESID 67 (R): CA 52.800 52.800 52.684 0.116 RESID 67 (R): CB 29.714 29.714 31.424 -1.710 RESID 67 (R): H 8.855 8.855 8.750 0.105 RESID 68 (V): N 124.388 124.388 119.419 4.969 RESID 68 (V): HA 4.580 4.580 5.132 -0.552 RESID 68 (V): C 176.850 176.850 175.331 1.519 RESID 68 (V): CA 62.073 62.073 59.746 2.327 RESID 68 (V): CB 33.604 33.604 33.992 -0.388 RESID 68 (V): H 8.681 8.681 8.369 0.312 RESID 69 (C): N 127.080 127.080 125.749 1.331 RESID 69 (C): HA 5.070 5.070 4.749 0.321 RESID 69 (C): CA 58.346 58.346 58.014 0.332 RESID 69 (C): CB 30.770 30.770 30.395 0.374 RESID 69 (C): H 9.455 9.455 9.048 0.407 RESID 70 (K): N 125.480 125.480 123.540 1.940 RESID 70 (K): HA 4.490 4.490 4.502 -0.012 RESID 70 (K): C 174.300 174.300 175.332 -1.032 RESID 70 (K): CA 57.760 57.760 56.231 1.529 RESID 70 (K): CB 33.170 33.170 33.200 -0.030 RESID 70 (K): H 9.050 9.050 8.572 0.478 RESID 71 (D): N 116.940 116.940 119.575 -2.635 RESID 71 (D): HA 5.100 5.100 4.762 0.338 RESID 71 (D): CA 51.080 51.080 51.940 -0.860 RESID 71 (D): CB 43.380 43.380 41.712 1.667 RESID 71 (D): H 7.620 7.620 7.484 0.136 RESID 72 (P): HA 3.260 3.260 4.103 -0.843 RESID 72 (P): CA 60.650 60.650 62.904 -2.254 RESID 72 (P): CB 30.040 30.040 31.186 -1.145 RESID 73 (P): HA 4.100 4.100 4.169 -0.069 RESID 73 (P): C 174.700 174.700 175.940 -1.240 RESID 73 (P): CA 61.690 61.690 64.324 -2.634 RESID 73 (P): CB 34.040 34.040 31.102 2.938 RESID 74 (Y): N 125.400 125.400 124.098 1.302 RESID 74 (Y): HA 4.850 4.850 4.529 0.321 RESID 74 (Y): C 172.900 172.900 175.538 -2.638 RESID 74 (Y): CA 55.670 55.670 57.995 -2.325 RESID 74 (Y): CB 35.400 35.400 39.622 -4.222 RESID 74 (Y): H 8.960 8.960 8.443 0.517 RESID 75 (K): N 121.400 121.400 118.900 2.500 RESID 75 (K): HA 5.590 5.590 5.149 0.441 RESID 75 (K): C 173.800 173.800 174.281 -0.481 RESID 75 (K): CA 54.650 54.650 54.666 -0.016 RESID 75 (K): CB 35.890 35.890 36.745 -0.855 RESID 75 (K): H 7.670 7.670 7.995 -0.325 RESID 76 (V): N 119.800 119.800 119.477 0.323 RESID 76 (V): HA 3.890 3.890 4.144 -0.254 RESID 76 (V): C 173.900 173.900 173.883 0.017 RESID 76 (V): CA 61.730 61.730 60.463 1.267 RESID 76 (V): CB 35.540 35.540 35.678 -0.138 RESID 76 (V): H 8.180 8.180 7.827 0.353 RESID 77 (E): N 126.190 126.190 127.141 -0.951 RESID 77 (E): HA 4.950 4.950 5.001 -0.051 RESID 77 (E): C 174.700 174.700 175.246 -0.546 RESID 77 (E): CA 54.940 54.940 54.711 0.229 RESID 77 (E): CB 31.550 31.550 31.047 0.503 RESID 77 (E): H 8.270 8.270 8.581 -0.311 RESID 78 (E): N 126.180 126.180 124.115 2.065 RESID 78 (E): HA 4.450 4.450 4.600 -0.150 RESID 78 (E): C 175.400 175.400 173.972 1.428 RESID 78 (E): CA 54.042 54.042 53.918 0.124 RESID 78 (E): CB 37.100 37.100 33.892 3.208 RESID 78 (E): H 7.870 7.870 8.586 -0.716 RESID 79 (S): N 112.109 112.109 113.370 -1.261 RESID 79 (S): HA 5.560 5.560 5.332 0.228 RESID 79 (S): C 172.490 172.490 173.272 -0.782 RESID 79 (S): CA 57.754 57.754 56.469 1.285 RESID 79 (S): CB 65.861 65.861 65.337 0.524 RESID 79 (S): H 7.714 7.714 8.355 -0.641 RESID 80 (G): N 106.048 106.048 110.763 -4.715 RESID 80 (G): C 172.630 172.630 171.903 0.727 RESID 80 (G): CA 46.570 46.570 45.608 0.963 RESID 80 (G): H 8.828 8.828 8.998 -0.170 RESID 81 (Y): N 115.280 115.280 114.306 0.974 RESID 81 (Y): HA 5.680 5.680 5.330 0.350 RESID 81 (Y): C 174.100 174.100 174.285 -0.185 RESID 81 (Y): CA 55.500 55.500 56.714 -1.214 RESID 81 (Y): CB 41.340 41.340 38.920 2.420 RESID 81 (Y): H 8.770 8.770 8.063 0.707 RESID 82 (A): N 122.350 122.350 122.547 -0.197 RESID 82 (A): HA 4.400 4.400 4.450 -0.050 RESID 82 (A): CA 52.040 52.040 51.659 0.381 RESID 82 (A): CB 22.400 22.400 21.014 1.386 RESID 82 (A): H 7.160 7.160 7.449 -0.289 RESID 83 (G): N 107.100 107.100 106.567 0.533 RESID 83 (G): C 172.500 172.500 173.626 -1.126 RESID 83 (G): CA 44.610 44.610 44.048 0.562 RESID 83 (G): H 8.220 8.220 8.240 -0.020 RESID 84 (F): N 111.660 111.660 114.531 -2.871 RESID 84 (F): HA 4.690 4.690 4.566 0.124 RESID 84 (F): C 172.460 172.460 173.077 -0.617 RESID 84 (F): CA 56.500 56.500 56.432 0.068 RESID 84 (F): CB 38.580 38.580 39.539 -0.959 RESID 84 (F): H 7.700 7.700 7.952 -0.252 RESID 85 (I): N 117.810 117.810 121.197 -3.387 RESID 85 (I): HA 4.310 4.310 4.101 0.209 RESID 85 (I): CA 59.340 59.340 60.987 -1.647 RESID 85 (I): CB 35.260 35.260 36.877 -1.617 RESID 85 (I): H 8.340 8.340 8.340 0.000 RESID 86 (L): N 108.130 108.130 129.456 -21.326 RESID 86 (L): HA 4.980 4.980 5.090 -0.110 RESID 86 (L): CA 53.200 53.200 51.120 2.080 RESID 86 (L): CB 45.300 45.300 45.359 -0.059 RESID 86 (L): H 9.900 9.900 8.767 1.133 RESID 87 (P): HA 5.100 5.100 4.493 0.607 RESID 87 (P): C 175.340 175.340 175.728 -0.388 RESID 87 (P): CA 63.110 63.110 63.075 0.035 RESID 87 (P): CB 31.560 31.560 31.355 0.205 RESID 88 (I): N 126.000 126.000 123.847 2.153 RESID 88 (I): HA 4.790 4.790 4.432 0.358 RESID 88 (I): C 176.100 176.100 174.850 1.250 RESID 88 (I): CA 60.560 60.560 59.714 0.846 RESID 88 (I): CB 42.000 42.000 41.032 0.967 RESID 88 (I): H 9.380 9.380 8.535 0.845 RESID 89 (E): N 123.900 123.900 124.715 -0.815 RESID 89 (E): HA 5.200 5.200 5.228 -0.028 RESID 89 (E): C 173.800 173.800 175.456 -1.656 RESID 89 (E): CA 53.970 53.970 54.394 -0.424 RESID 89 (E): CB 34.380 34.380 33.322 1.058 RESID 89 (E): H 9.320 9.320 8.959 0.361 RESID 90 (V): N 123.980 123.980 123.881 0.099 RESID 90 (V): HA 4.160 4.160 4.150 0.010 RESID 90 (V): C 174.800 174.800 174.718 0.082 RESID 90 (V): CA 61.990 61.990 61.258 0.733 RESID 90 (V): CB 32.490 32.490 31.868 0.622 RESID 90 (V): H 8.630 8.630 8.313 0.317 RESID 91 (Y): N 124.230 124.230 127.582 -3.352 RESID 91 (Y): HA 4.660 4.660 4.436 0.224 RESID 91 (Y): C 176.800 176.800 175.558 1.242 RESID 91 (Y): CA 56.700 56.700 58.035 -1.335 RESID 91 (Y): CB 40.240 40.240 38.700 1.540 RESID 91 (Y): H 8.640 8.640 8.963 -0.323 RESID 92 (F): N 121.200 121.200 122.545 -1.345 RESID 92 (F): HA 5.660 5.660 5.238 0.422 RESID 92 (F): CA 56.510 56.510 54.864 1.647 RESID 92 (F): CB 42.700 42.700 42.199 0.501 RESID 92 (F): H 8.750 8.750 8.981 -0.231 RESID 93 (K): N 123.450 123.450 121.908 1.542 RESID 93 (K): HA 4.600 4.600 4.566 0.034 RESID 93 (K): C 174.200 174.200 174.834 -0.634 RESID 93 (K): CA 55.180 55.180 55.987 -0.807 RESID 93 (K): CB 31.680 31.680 32.112 -0.432 RESID 93 (K): H 8.560 8.560 8.917 -0.357 RESID 94 (N): N 118.800 118.800 120.427 -1.627 RESID 94 (N): HA 4.440 4.440 4.786 -0.346 RESID 94 (N): CA 51.210 51.210 52.212 -1.002 RESID 94 (N): CB 39.800 39.800 40.218 -0.417 RESID 94 (N): H 7.820 7.820 8.003 -0.183 RESID 95 (K): HA 4.330 4.330 4.397 -0.067 RESID 95 (K): C 175.800 175.800 175.784 0.016 RESID 95 (K): CA 56.210 56.210 55.975 0.235 RESID 95 (K): CB 33.010 33.010 33.257 -0.247 RESID 96 (E): N 118.330 118.330 119.893 -1.563 RESID 96 (E): HA 4.510 4.510 4.285 0.225 RESID 96 (E): C 173.200 173.200 175.485 -2.285 RESID 96 (E): CA 54.100 54.100 55.486 -1.386 RESID 96 (E): CB 31.470 31.470 28.865 2.605 RESID 96 (E): H 7.120 7.120 7.686 -0.566 RESID 97 (E): N 115.630 115.630 119.752 -4.122 RESID 97 (E): HA 4.430 4.430 4.154 0.276 RESID 97 (E): CA 54.860 54.860 55.751 -0.891 RESID 97 (E): CB 29.270 29.270 28.515 0.755 RESID 97 (E): H 8.060 8.060 8.249 -0.189 RESID 98 (P): HA 5.000 5.000 4.185 0.815 RESID 98 (P): C 175.900 175.900 176.736 -0.836 RESID 98 (P): CA 62.160 62.160 64.019 -1.859 RESID 98 (P): CB 34.000 34.000 31.837 2.163 RESID 99 (R): N 122.800 122.800 119.933 2.867 RESID 99 (R): HA 4.630 4.630 4.302 0.328 RESID 99 (R): C 175.800 175.800 175.366 0.434 RESID 99 (R): CA 56.490 56.490 56.447 0.043 RESID 99 (R): CB 30.410 30.410 30.608 -0.198 RESID 99 (R): H 8.602 8.602 8.546 0.056 RESID 100 (K): N 113.220 113.220 116.129 -2.909 RESID 100 (K): HA 4.940 4.940 4.336 0.604 RESID 100 (K): C 174.100 174.100 174.225 -0.125 RESID 100 (K): CA 53.910 53.910 54.375 -0.465 RESID 100 (K): CB 34.720 34.720 35.421 -0.701 RESID 100 (K): H 7.650 7.650 7.361 0.289 RESID 101 (V): N 116.230 116.230 120.800 -4.570 RESID 101 (V): HA 4.270 4.270 4.182 0.088 RESID 101 (V): C 171.600 171.600 173.600 -2.000 RESID 101 (V): CA 60.260 60.260 59.566 0.694 RESID 101 (V): CB 35.180 35.180 34.756 0.424 RESID 101 (V): H 8.120 8.120 7.965 0.155 RESID 102 (R): N 124.980 124.980 128.403 -3.423 RESID 102 (R): HA 5.160 5.160 4.917 0.243 RESID 102 (R): C 174.340 174.340 175.137 -0.797 RESID 102 (R): CA 53.750 53.750 54.363 -0.613 RESID 102 (R): CB 33.350 33.350 30.985 2.365 RESID 102 (R): H 7.930 7.930 8.379 -0.449 RESID 103 (F): N 124.590 124.590 126.702 -2.112 RESID 103 (F): HA 4.792 4.792 4.645 0.147 RESID 103 (F): C 174.280 174.280 175.051 -0.771 RESID 103 (F): CA 55.980 55.980 55.052 0.928 RESID 103 (F): CB 42.250 42.250 39.996 2.254 RESID 103 (F): H 9.390 9.390 8.937 0.453 RESID 104 (D): N 124.700 124.700 126.699 -1.999 RESID 104 (D): HA 4.799 4.799 4.616 0.183 RESID 104 (D): C 174.500 174.500 174.933 -0.433 RESID 104 (D): CA 54.390 54.390 54.243 0.147 RESID 104 (D): CB 40.230 40.230 39.749 0.481 RESID 104 (D): H 9.010 9.010 8.910 0.100 RESID 105 (Y): N 129.840 129.840 124.639 5.201 RESID 105 (Y): HA 4.100 4.100 4.436 -0.336 RESID 105 (Y): C 173.100 173.100 173.844 -0.744 RESID 105 (Y): CA 58.680 58.680 57.850 0.830 RESID 105 (Y): CB 41.850 41.850 40.454 1.396 RESID 105 (Y): H 8.140 8.140 8.342 -0.202 RESID 106 (D): N 126.800 126.800 128.009 -1.209 RESID 106 (D): HA 4.220 4.220 4.379 -0.159 RESID 106 (D): C 172.900 172.900 174.586 -1.686 RESID 106 (D): CA 53.510 53.510 53.655 -0.145 RESID 106 (D): CB 39.500 39.500 41.203 -1.703 RESID 106 (D): H 7.730 7.730 8.345 -0.615 RESID 107 (L): N 132.150 132.150 128.326 3.824 RESID 107 (L): HA 2.840 2.840 3.459 -0.620 RESID 107 (L): C 172.100 172.100 174.792 -2.692 RESID 107 (L): CA 53.700 53.700 53.784 -0.084 RESID 107 (L): CB 39.240 39.240 40.743 -1.503 RESID 107 (L): H 7.770 7.770 7.625 0.144 RESID 108 (F): N 118.960 118.960 121.796 -2.836 RESID 108 (F): HA 4.690 4.690 4.881 -0.191 RESID 108 (F): C 174.300 174.300 173.603 0.697 RESID 108 (F): CA 54.690 54.690 55.238 -0.548 RESID 108 (F): CB 40.290 40.290 40.752 -0.462 RESID 108 (F): H 6.060 6.060 7.120 -1.060 RESID 109 (L): N 118.900 118.900 122.794 -3.894 RESID 109 (L): HA 4.400 4.400 4.673 -0.273 RESID 109 (L): CA 52.160 52.160 53.269 -1.109 RESID 109 (L): CB 43.080 43.080 44.796 -1.716 RESID 109 (L): H 8.388 8.388 8.343 0.045 RESID 111 (L): HA 4.440 4.440 4.417 0.023 RESID 111 (L): C 177.300 177.300 177.133 0.167 RESID 111 (L): CA 54.220 54.220 55.193 -0.973 RESID 111 (L): CB 43.870 43.870 42.639 1.231 RESID 112 (E): N 120.660 120.660 124.076 -3.416 RESID 112 (E): HA 4.170 4.170 4.102 0.068 RESID 112 (E): CA 58.460 58.460 58.520 -0.060 RESID 112 (E): CB 29.690 29.690 30.050 -0.360 RESID 112 (E): H 8.780 8.780 8.882 -0.102 RESID 113 (G): C 173.900 173.900 173.568 0.332 RESID 113 (G): CA 44.950 44.950 44.907 0.043 RESID 114 (H): N 120.890 120.890 120.269 0.621 RESID 114 (H): HA 4.906 4.906 5.033 -0.127 RESID 114 (H): CA 54.770 54.770 54.152 0.618 RESID 114 (H): CB 30.590 30.590 31.477 -0.887 RESID 114 (H): H 7.934 7.934 7.888 0.046 RESID 115 (P): HA 4.800 4.800 5.069 -0.269 RESID 115 (P): CA 62.090 62.090 61.024 1.066 RESID 115 (P): CB 30.680 30.680 31.941 -1.261 RESID 116 (P): C 176.600 176.600 175.699 0.901 RESID 116 (P): CB 32.300 32.300 32.425 -0.124 RESID 117 (V): N 127.480 127.480 127.289 0.191 RESID 117 (V): HA 3.790 3.790 4.389 -0.599 RESID 117 (V): CA 62.700 62.700 61.978 0.722 RESID 117 (V): CB 33.200 33.200 33.688 -0.488 RESID 117 (V): H 8.890 8.890 8.050 0.840 RESID 118 (N): HA 4.990 4.990 4.977 0.013 RESID 118 (N): C 172.700 172.700 173.602 -0.902 RESID 118 (N): CA 53.360 53.360 53.545 -0.185 RESID 118 (N): CB 39.200 39.200 39.980 -0.780 RESID 119 (H): N 124.930 124.930 126.158 -1.228 RESID 119 (H): HA 4.820 4.820 5.081 -0.261 RESID 119 (H): C 173.500 173.500 172.849 0.651 RESID 119 (H): CA 56.970 56.970 54.936 2.034 RESID 119 (H): CB 34.670 34.670 33.767 0.903 RESID 119 (H): H 8.790 8.790 9.042 -0.252 RESID 120 (L): N 128.280 128.280 125.025 3.255 RESID 120 (L): HA 4.950 4.950 5.190 -0.240 RESID 120 (L): C 174.030 174.030 174.836 -0.806 RESID 120 (L): CA 54.440 54.440 53.584 0.856 RESID 120 (L): CB 46.600 46.600 46.487 0.113 RESID 120 (L): H 7.460 7.460 8.538 -1.078 RESID 121 (R): N 128.060 128.060 121.794 6.266 RESID 121 (R): HA 4.640 4.640 4.572 0.068 RESID 121 (R): C 173.400 173.400 172.740 0.660 RESID 121 (R): CA 54.360 54.360 54.790 -0.430 RESID 121 (R): CB 34.260 34.260 33.505 0.755 RESID 121 (R): H 9.860 9.860 9.114 0.746 RESID 122 (C): N 125.290 125.290 122.990 2.300 RESID 122 (C): HA 5.020 5.020 5.340 -0.320 RESID 122 (C): C 174.600 174.600 175.266 -0.666 RESID 122 (C): CA 58.290 58.290 57.127 1.163 RESID 122 (C): CB 28.030 28.030 29.035 -1.005 RESID 122 (C): H 8.835 8.835 8.660 0.175 RESID 123 (E): N 125.920 125.920 124.985 0.935 RESID 123 (E): HA 4.680 4.680 4.524 0.156 RESID 123 (E): C 174.500 174.500 174.567 -0.067 RESID 123 (E): CA 54.420 54.420 54.984 -0.564 RESID 123 (E): CB 32.583 32.583 30.994 1.589 RESID 123 (E): H 8.970 8.970 8.807 0.163 RESID 124 (K): N 121.837 121.837 121.575 0.262 RESID 124 (K): HA 4.960 4.960 4.880 0.080 RESID 124 (K): C 175.700 175.700 175.637 0.063 RESID 124 (K): CA 55.357 55.357 55.170 0.187 RESID 124 (K): CB 34.189 34.189 34.425 -0.236 RESID 124 (K): H 8.652 8.652 8.268 0.384 RESID 125 (L): N 127.000 127.000 129.632 -2.632 RESID 125 (L): HA 4.650 4.650 4.617 0.033 RESID 125 (L): C 175.110 175.110 175.469 -0.359 RESID 125 (L): CA 53.854 53.854 53.850 0.004 RESID 125 (L): CB 44.267 44.267 43.572 0.695 RESID 125 (L): H 9.175 9.175 9.188 -0.013 RESID 126 (T): N 117.779 117.779 119.775 -1.996 RESID 126 (T): HA 4.650 4.650 4.580 0.070 RESID 126 (T): C 173.200 173.200 173.513 -0.313 RESID 126 (T): CA 62.036 62.036 61.459 0.577 RESID 126 (T): CB 70.284 70.284 69.239 1.045 RESID 126 (T): H 8.331 8.331 8.410 -0.079 RESID 127 (F): N 126.576 126.576 126.473 0.103 RESID 127 (F): HA 4.590 4.590 4.652 -0.062 RESID 127 (F): C 174.860 174.860 174.529 0.331 RESID 127 (F): CA 56.864 56.864 56.744 0.120 RESID 127 (F): CB 39.000 39.000 39.920 -0.920 RESID 127 (F): H 9.051 9.051 8.627 0.424 RESID 128 (N): N 123.040 123.040 124.052 -1.012 RESID 128 (N): HA 4.620 4.620 4.660 -0.040 RESID 128 (N): CA 54.480 54.480 53.899 0.581 RESID 128 (N): CB 39.460 39.460 38.908 0.552 RESID 128 (N): H 8.880 8.880 8.860 0.020 RESID 129 (N): HA 4.760 4.760 4.491 0.269 RESID 129 (N): CA 52.900 52.900 53.550 -0.649 RESID 129 (N): CB 38.730 38.730 37.391 1.339 RESID 130 (P): HA 4.790 4.790 4.680 0.110 RESID 130 (P): C 177.470 177.470 177.015 0.455 RESID 130 (P): CA 62.574 62.574 62.439 0.135 RESID 130 (P): CB 32.310 32.310 32.749 -0.439 RESID 131 (T): N 113.400 113.400 116.842 -3.442 RESID 131 (T): HA 4.300 4.300 4.138 0.162 RESID 131 (T): C 175.200 175.200 176.089 -0.889 RESID 131 (T): CA 62.200 62.200 62.140 0.060 RESID 131 (T): CB 70.600 70.600 70.482 0.118 RESID 131 (T): H 8.950 8.950 8.437 0.513 RESID 132 (E): N 122.199 122.199 125.349 -3.150 RESID 132 (E): HA 4.010 4.010 3.990 0.020 RESID 132 (E): C 178.700 178.700 178.388 0.312 RESID 132 (E): CA 60.294 60.294 60.340 -0.046 RESID 132 (E): CB 29.161 29.161 29.677 -0.516 RESID 132 (E): H 8.932 8.932 9.007 -0.075 RESID 133 (D): N 116.324 116.324 119.401 -3.077 RESID 133 (D): HA 4.330 4.330 4.383 -0.053 RESID 133 (D): C 177.800 177.800 178.974 -1.174 RESID 133 (D): CA 57.546 57.546 57.478 0.068 RESID 133 (D): CB 41.823 41.823 40.416 1.407 RESID 133 (D): H 8.490 8.490 8.233 0.257 RESID 134 (F): N 119.914 119.914 122.060 -2.146 RESID 134 (F): HA 4.610 4.610 4.278 0.332 RESID 134 (F): C 177.300 177.300 177.219 0.081 RESID 134 (F): CA 59.538 59.538 59.476 0.062 RESID 134 (F): CB 39.200 39.200 38.763 0.437 RESID 134 (F): H 7.787 7.787 7.498 0.289 RESID 135 (R): N 119.794 119.794 120.299 -0.505 RESID 135 (R): HA 3.350 3.350 3.560 -0.210 RESID 135 (R): C 177.370 177.370 178.300 -0.930 RESID 135 (R): CA 60.376 60.376 60.033 0.343 RESID 135 (R): CB 30.396 30.396 29.988 0.408 RESID 135 (R): H 9.087 9.087 8.835 0.252 RESID 136 (R): N 114.554 114.554 118.762 -4.208 RESID 136 (R): HA 3.820 3.820 3.888 -0.068 RESID 136 (R): C 178.950 178.950 178.766 0.184 RESID 136 (R): CA 59.800 59.800 59.986 -0.186 RESID 136 (R): CB 30.217 30.217 30.149 0.068 RESID 136 (R): H 7.747 7.747 8.485 -0.738 RESID 137 (K): N 118.298 118.298 119.208 -0.910 RESID 137 (K): HA 3.900 3.900 3.983 -0.083 RESID 137 (K): C 177.980 177.980 179.081 -1.101 RESID 137 (K): CA 60.395 60.395 59.624 0.771 RESID 137 (K): CB 32.447 32.447 32.449 -0.002 RESID 137 (K): H 7.154 7.154 7.480 -0.326 RESID 138 (L): N 117.159 117.159 119.472 -2.313 RESID 138 (L): HA 3.420 3.420 3.757 -0.337 RESID 138 (L): C 179.100 179.100 178.854 0.246 RESID 138 (L): CA 57.231 57.231 57.478 -0.247 RESID 138 (L): CB 42.328 42.328 41.351 0.977 RESID 138 (L): H 7.709 7.709 7.938 -0.229 RESID 139 (L): N 115.158 115.158 117.453 -2.295 RESID 139 (L): HA 4.150 4.150 4.054 0.096 RESID 139 (L): C 177.600 177.600 178.662 -1.062 RESID 139 (L): CA 55.529 55.529 56.871 -1.342 RESID 139 (L): CB 41.744 41.744 41.760 -0.016 RESID 139 (L): H 7.507 7.507 8.280 -0.773 RESID 140 (K): N 120.256 120.256 118.204 2.052 RESID 140 (K): HA 4.110 4.110 4.015 0.095 RESID 140 (K): C 175.800 175.800 177.031 -1.231 RESID 140 (K): CA 57.052 57.052 57.523 -0.471 RESID 140 (K): CB 32.646 32.646 32.441 0.205 RESID 140 (K): H 7.304 7.304 7.663 -0.359 N HA C CA CB H RESID 5 (A): 2.881 -0.168 ----- 0.823 -1.133 0.248 RESID 6 (S): ----- -0.081 ----- 0.883 1.303 ----- RESID 7 (S): ----- -0.210 ----- -0.361 0.322 ----- RESID 8 (C): ----- -0.197 -0.106 1.745 0.224 ----- RESID 9 (A): -4.702 -0.333 0.513 1.614 0.171 -0.677 RESID 10 (V): -4.591 0.169 -1.191 -0.014 2.592 -0.084 RESID 11 (Q): -1.330 0.241 0.164 -0.626 1.667 0.045 RESID 12 (V): -0.017 0.229 -0.819 0.613 1.956 -0.075 RESID 13 (K): -3.968 -0.062 -1.121 0.373 1.698 -0.284 RESID 14 (L): -4.612 -0.250 -0.766 0.098 0.920 0.595 RESID 15 (E): 1.041 -0.038 -0.675 0.297 -1.635 0.191 RESID 16 (L): -1.583 -0.234 -1.499 0.510 1.934 0.234 RESID 17 (G): -0.027 ----- -1.924 1.592 ----- -1.200 RESID 18 (H): -7.067 -0.186 -0.268 -0.836 1.654 -1.013 RESID 19 (R): -4.255 0.424 1.661 -0.586 -0.416 0.016 RESID 20 (A): -1.594 -0.039 0.623 1.322 0.539 -0.289 RESID 21 (Q): 0.039 0.181 ----- 0.396 -0.479 0.155 RESID 22 (V): ----- -0.711 1.317 3.024 -1.928 ----- RESID 23 (R): 0.128 -0.432 ----- 1.214 1.293 0.324 RESID 24 (K): ----- -0.131 0.514 1.032 -0.023 ----- RESID 25 (K): -4.257 0.176 ----- -0.782 1.794 0.100 RESID 26 (P): ----- 0.139 0.611 -0.110 0.019 ----- RESID 27 (T): -3.548 0.352 0.394 -0.012 1.499 0.359 RESID 28 (V): -1.636 0.074 0.991 0.105 -0.258 0.365 RESID 29 (E): 0.130 -0.264 0.290 1.847 -1.372 0.225 RESID 30 (G): -2.328 ----- 0.959 -0.741 ----- 0.121 RESID 31 (F): 0.357 -0.235 0.517 1.413 -3.464 0.161 RESID 32 (T): -5.413 -0.076 1.109 -0.148 0.111 -1.278 RESID 33 (H): -0.909 0.268 0.332 -0.325 3.613 0.242 RESID 34 (D): -4.763 -0.102 0.111 -0.488 -0.495 -0.024 RESID 35 (W): -0.999 0.155 1.550 0.000 2.080 0.321 RESID 36 (M): -1.882 -0.174 -0.781 0.912 -1.216 0.168 RESID 37 (V): 4.269 0.256 -2.162 -1.482 1.578 0.201 RESID 38 (F): -1.556 0.640 -2.089 -0.662 -0.480 -0.704 RESID 39 (V): -4.407 -0.690 0.276 1.743 1.337 -0.688 RESID 40 (R): -0.189 0.135 -0.292 -1.121 1.023 1.143 RESID 41 (G): 1.300 ----- ----- 1.382 ----- 0.315 RESID 42 (P): ----- 0.107 0.343 0.055 -0.455 ----- RESID 43 (E): 0.398 -0.329 -0.727 -0.889 -0.946 0.267 RESID 44 (H): -2.988 0.056 0.669 0.674 -0.206 -0.262 RESID 45 (S): -2.461 0.239 -0.305 1.484 1.637 0.226 RESID 46 (N): -0.470 0.183 0.615 0.132 -1.297 1.008 RESID 47 (I): -5.871 0.503 -0.607 0.296 -1.587 -0.224 RESID 48 (Q): 3.230 0.121 -0.987 -0.065 -0.266 0.288 RESID 49 (H): -1.027 0.178 -0.559 0.023 1.109 -0.206 RESID 50 (F): -3.026 0.312 -0.495 -0.141 1.347 0.085 RESID 51 (V): 7.551 -0.570 -0.062 1.576 -1.736 -0.208 RESID 52 (E): 3.511 -0.578 -0.148 1.059 -0.880 0.487 RESID 53 (K): -5.542 -0.266 -2.363 0.420 -1.943 -0.263 RESID 54 (V): 2.641 0.073 -0.259 -0.385 -1.971 0.166 RESID 55 (V): 3.936 -0.496 -0.067 0.063 -2.841 0.346 RESID 56 (F): 1.877 -0.379 -0.432 -0.035 -1.811 0.026 RESID 57 (H): 0.510 -0.212 0.000 0.235 0.943 0.024 RESID 58 (L): -0.986 -0.197 -2.475 0.875 -1.227 0.782 RESID 59 (H): 0.346 ----- -1.159 2.993 0.111 -2.719 RESID 60 (E): -4.176 0.007 -1.700 -0.010 -0.017 -0.427 RESID 61 (S): 3.621 -0.146 ----- 0.436 -0.539 0.587 RESID 62 (F): 1.032 -0.041 ----- 1.928 -0.397 0.479 RESID 63 (P): ----- -0.041 0.289 -0.744 -0.187 ----- RESID 64 (R): -3.552 -0.010 ----- -0.495 -0.197 0.308 RESID 65 (P): ----- -0.401 -1.235 1.861 -0.109 ----- RESID 66 (K): -1.150 -0.442 -0.420 0.119 -0.329 -0.238 RESID 67 (R): -0.107 0.122 -0.245 0.116 -1.710 0.105 RESID 68 (V): 4.969 -0.552 1.519 2.327 -0.388 0.312 RESID 69 (C): 1.331 0.321 ----- 0.332 0.374 0.407 RESID 70 (K): 1.940 -0.012 -1.032 1.529 -0.030 0.478 RESID 71 (D): -2.635 0.338 ----- -0.860 1.667 0.136 RESID 72 (P): ----- -0.843 ----- -2.254 -1.145 ----- RESID 73 (P): ----- -0.069 -1.240 -2.634 2.938 ----- RESID 74 (Y): 1.302 0.321 -2.638 -2.325 -4.222 0.517 RESID 75 (K): 2.500 0.441 -0.481 -0.016 -0.855 -0.325 RESID 76 (V): 0.323 -0.254 0.017 1.267 -0.138 0.353 RESID 77 (E): -0.951 -0.051 -0.546 0.229 0.503 -0.311 RESID 78 (E): 2.065 -0.150 1.428 0.124 3.208 -0.716 RESID 79 (S): -1.261 0.228 -0.782 1.285 0.524 -0.641 RESID 80 (G): -4.715 ----- 0.727 0.963 ----- -0.170 RESID 81 (Y): 0.974 0.350 -0.185 -1.214 2.420 0.707 RESID 82 (A): -0.197 -0.050 ----- 0.381 1.386 -0.289 RESID 83 (G): 0.533 ----- -1.126 0.562 ----- -0.020 RESID 84 (F): -2.871 0.124 -0.617 0.068 -0.959 -0.252 RESID 85 (I): -3.387 0.209 ----- -1.647 -1.617 0.000 RESID 86 (L): -21.326 -0.110 ----- 2.080 -0.059 1.133 RESID 87 (P): ----- 0.607 -0.388 0.035 0.205 ----- RESID 88 (I): 2.153 0.358 1.250 0.846 0.967 0.845 RESID 89 (E): -0.815 -0.028 -1.656 -0.424 1.058 0.361 RESID 90 (V): 0.099 0.010 0.082 0.733 0.622 0.317 RESID 91 (Y): -3.352 0.224 1.242 -1.335 1.540 -0.323 RESID 92 (F): -1.345 0.422 ----- 1.647 0.501 -0.231 RESID 93 (K): 1.542 0.034 -0.634 -0.807 -0.432 -0.357 RESID 94 (N): -1.627 -0.346 ----- -1.002 -0.417 -0.183 RESID 95 (K): ----- -0.067 0.016 0.235 -0.247 ----- RESID 96 (E): -1.563 0.225 -2.285 -1.386 2.605 -0.566 RESID 97 (E): -4.122 0.276 ----- -0.891 0.755 -0.189 RESID 98 (P): ----- 0.815 -0.836 -1.859 2.163 ----- RESID 99 (R): 2.867 0.328 0.434 0.043 -0.198 0.056 RESID 100 (K): -2.909 0.604 -0.125 -0.465 -0.701 0.289 RESID 101 (V): -4.570 0.088 -2.000 0.694 0.424 0.155 RESID 102 (R): -3.423 0.243 -0.797 -0.613 2.365 -0.449 RESID 103 (F): -2.112 0.147 -0.771 0.928 2.254 0.453 RESID 104 (D): -1.999 0.183 -0.433 0.147 0.481 0.100 RESID 105 (Y): 5.201 -0.336 -0.744 0.830 1.396 -0.202 RESID 106 (D): -1.209 -0.159 -1.686 -0.145 -1.703 -0.615 RESID 107 (L): 3.824 -0.620 -2.692 -0.084 -1.503 0.144 RESID 108 (F): -2.836 -0.191 0.697 -0.548 -0.462 -1.060 RESID 109 (L): -3.894 -0.273 ----- -1.109 -1.716 0.045 RESID 111 (L): ----- 0.023 0.167 -0.973 1.231 ----- RESID 112 (E): -3.416 0.068 ----- -0.060 -0.360 -0.102 RESID 113 (G): ----- ----- 0.332 0.043 ----- ----- RESID 114 (H): 0.621 -0.127 ----- 0.618 -0.887 0.046 RESID 115 (P): ----- -0.269 ----- 1.066 -1.261 ----- RESID 116 (P): ----- ----- 0.901 ----- -0.124 ----- RESID 117 (V): 0.191 -0.599 ----- 0.722 -0.488 0.840 RESID 118 (N): ----- 0.013 -0.902 -0.185 -0.780 ----- RESID 119 (H): -1.228 -0.261 0.651 2.034 0.903 -0.252 RESID 120 (L): 3.255 -0.240 -0.806 0.856 0.113 -1.078 RESID 121 (R): 6.266 0.068 0.660 -0.430 0.755 0.746 RESID 122 (C): 2.300 -0.320 -0.666 1.163 -1.005 0.175 RESID 123 (E): 0.935 0.156 -0.067 -0.564 1.589 0.163 RESID 124 (K): 0.262 0.080 0.063 0.187 -0.236 0.384 RESID 125 (L): -2.632 0.033 -0.359 0.004 0.695 -0.013 RESID 126 (T): -1.996 0.070 -0.313 0.577 1.045 -0.079 RESID 127 (F): 0.103 -0.062 0.331 0.120 -0.920 0.424 RESID 128 (N): -1.012 -0.040 ----- 0.581 0.552 0.020 RESID 129 (N): ----- 0.269 ----- -0.649 1.339 ----- RESID 130 (P): ----- 0.110 0.455 0.135 -0.439 ----- RESID 131 (T): -3.442 0.162 -0.889 0.060 0.118 0.513 RESID 132 (E): -3.150 0.020 0.312 -0.046 -0.516 -0.075 RESID 133 (D): -3.077 -0.053 -1.174 0.068 1.407 0.257 RESID 134 (F): -2.146 0.332 0.081 0.062 0.437 0.289 RESID 135 (R): -0.505 -0.210 -0.930 0.343 0.408 0.252 RESID 136 (R): -4.208 -0.068 0.184 -0.186 0.068 -0.738 RESID 137 (K): -0.910 -0.083 -1.101 0.771 -0.002 -0.326 RESID 138 (L): -2.313 -0.337 0.246 -0.247 0.977 -0.229 RESID 139 (L): -2.295 0.096 -1.062 -1.342 -0.016 -0.773 RESID 140 (K): 2.052 0.095 -1.231 -0.471 0.205 -0.359 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 114 Average Difference: 1.018 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 139 Average Difference: 0.025 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 110 Average Difference: 0.313 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 135 Average Difference: -0.182 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 130 Average Difference: -0.152 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 114 Average Difference: 0.001 +/- 0.529 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.319 -0.519 RESID 4 (M): CA 55.350 55.350 53.740 1.610 RESID 4 (M): CB 32.880 32.880 31.273 1.607 RESID 5 (A): N 125.230 125.230 129.660 -4.430 RESID 5 (A): HA 4.350 4.350 4.033 0.317 RESID 5 (A): CA 52.430 52.430 54.139 -1.709 RESID 5 (A): CB 19.370 19.370 17.310 2.060 RESID 5 (A): H 8.320 8.320 8.950 -0.630 RESID 6 (S): HA 4.490 4.490 4.640 -0.150 RESID 6 (S): CA 58.200 58.200 57.114 1.086 RESID 6 (S): CB 63.700 63.700 64.199 -0.499 RESID 7 (S): HA 4.530 4.530 4.725 -0.195 RESID 7 (S): CA 58.200 58.200 58.752 -0.552 RESID 7 (S): CB 63.700 63.700 63.123 0.577 RESID 8 (C): HA 4.610 4.610 4.633 -0.023 RESID 8 (C): C 173.500 173.500 173.194 0.306 RESID 8 (C): CA 58.340 58.340 57.804 0.536 RESID 8 (C): CB 28.490 28.490 29.029 -0.539 RESID 9 (A): N 124.700 124.700 129.315 -4.615 RESID 9 (A): HA 4.790 4.790 5.034 -0.244 RESID 9 (A): C 177.400 177.400 176.643 0.757 RESID 9 (A): CA 52.070 52.070 50.767 1.303 RESID 9 (A): CB 20.629 20.629 19.914 0.715 RESID 9 (A): H 7.960 7.960 8.651 -0.691 RESID 10 (V): N 120.124 120.124 125.414 -5.290 RESID 10 (V): HA 4.290 4.290 4.159 0.131 RESID 10 (V): C 173.900 173.900 174.978 -1.078 RESID 10 (V): CA 61.550 61.550 61.589 -0.039 RESID 10 (V): CB 34.900 34.900 32.126 2.774 RESID 10 (V): H 8.424 8.424 8.464 -0.040 RESID 11 (Q): N 125.818 125.818 127.286 -1.468 RESID 11 (Q): HA 5.560 5.560 5.294 0.266 RESID 11 (Q): C 175.400 175.400 175.208 0.192 RESID 11 (Q): CA 54.123 54.123 53.854 0.269 RESID 11 (Q): CB 32.029 32.029 30.160 1.869 RESID 11 (Q): H 8.636 8.636 8.547 0.089 RESID 12 (V): N 119.106 119.106 119.000 0.106 RESID 12 (V): HA 4.630 4.630 4.373 0.257 RESID 12 (V): C 173.800 173.800 174.851 -1.051 RESID 12 (V): CA 59.800 59.800 59.512 0.288 RESID 12 (V): CB 35.711 35.711 33.493 2.218 RESID 12 (V): H 8.827 8.827 8.809 0.018 RESID 13 (K): N 121.700 121.700 125.419 -3.719 RESID 13 (K): HA 5.200 5.200 5.447 -0.247 RESID 13 (K): C 175.030 175.030 175.962 -0.932 RESID 13 (K): CA 55.430 55.430 55.065 0.365 RESID 13 (K): CB 35.920 35.920 34.407 1.513 RESID 13 (K): H 8.234 8.234 8.518 -0.284 RESID 14 (L): N 119.100 119.100 124.581 -5.481 RESID 14 (L): HA 4.950 4.950 5.095 -0.145 RESID 14 (L): C 175.110 175.110 175.215 -0.105 RESID 14 (L): CA 53.357 53.357 53.579 -0.222 RESID 14 (L): CB 46.921 46.921 45.833 1.088 RESID 14 (L): H 8.840 8.840 8.884 -0.044 RESID 15 (E): N 120.978 120.978 122.405 -1.427 RESID 15 (E): HA 4.990 4.990 4.972 0.018 RESID 15 (E): C 173.800 173.800 174.760 -0.960 RESID 15 (E): CA 55.428 55.428 54.553 0.875 RESID 15 (E): CB 31.826 31.826 33.121 -1.295 RESID 15 (E): H 9.181 9.181 9.220 -0.039 RESID 16 (L): N 124.438 124.438 126.297 -1.859 RESID 16 (L): HA 5.110 5.110 4.428 0.682 RESID 16 (L): C 174.700 174.700 175.469 -0.769 RESID 16 (L): CA 53.076 53.076 53.153 -0.077 RESID 16 (L): CB 44.892 44.892 41.648 3.244 RESID 16 (L): H 8.891 8.891 8.774 0.117 RESID 17 (G): N 108.067 108.067 109.733 -1.666 RESID 17 (G): C 170.350 170.350 171.512 -1.162 RESID 17 (G): CA 46.984 46.984 44.604 2.380 RESID 17 (G): H 7.227 7.227 7.868 -0.641 RESID 18 (H): N 111.200 111.200 121.383 -10.183 RESID 18 (H): HA 5.620 5.620 5.824 -0.204 RESID 18 (H): C 172.400 172.400 172.800 -0.400 RESID 18 (H): CA 54.940 54.940 54.860 0.080 RESID 18 (H): CB 34.160 34.160 33.411 0.749 RESID 18 (H): H 8.150 8.150 9.047 -0.897 RESID 19 (R): N 117.800 117.800 121.541 -3.741 RESID 19 (R): HA 5.100 5.100 4.954 0.146 RESID 19 (R): C 175.800 175.800 174.138 1.662 RESID 19 (R): CA 53.500 53.500 54.052 -0.552 RESID 19 (R): CB 34.650 34.650 35.242 -0.592 RESID 19 (R): H 9.010 9.010 9.047 -0.037 RESID 20 (A): N 120.390 120.390 122.994 -2.604 RESID 20 (A): HA 5.530 5.530 5.563 -0.033 RESID 20 (A): C 175.800 175.800 175.315 0.485 RESID 20 (A): CA 52.190 52.190 50.643 1.547 RESID 20 (A): CB 23.750 23.750 23.044 0.706 RESID 20 (A): H 8.070 8.070 8.516 -0.446 RESID 21 (Q): N 121.790 121.790 121.610 0.180 RESID 21 (Q): HA 5.230 5.230 5.155 0.075 RESID 21 (Q): CA 54.330 54.330 54.141 0.190 RESID 21 (Q): CB 32.900 32.900 33.034 -0.134 RESID 21 (Q): H 9.240 9.240 9.231 0.009 RESID 22 (V): HA 3.630 3.630 4.479 -0.849 RESID 22 (V): C 176.500 176.500 175.084 1.416 RESID 22 (V): CA 63.030 63.030 59.767 3.263 RESID 22 (V): CB 31.600 31.600 34.118 -2.518 RESID 23 (R): N 127.840 127.840 126.979 0.861 RESID 23 (R): HA 4.130 4.130 4.649 -0.519 RESID 23 (R): CA 56.600 56.600 55.048 1.552 RESID 23 (R): CB 32.150 32.150 31.060 1.090 RESID 23 (R): H 8.720 8.720 8.579 0.141 RESID 24 (K): HA 4.040 4.040 4.152 -0.112 RESID 24 (K): C 176.960 176.960 176.214 0.746 RESID 24 (K): CA 58.800 58.800 57.706 1.094 RESID 24 (K): CB 32.060 32.060 32.592 -0.532 RESID 25 (K): N 115.870 115.870 119.577 -3.707 RESID 25 (K): HA 4.830 4.830 4.617 0.213 RESID 25 (K): CA 52.960 52.960 53.542 -0.582 RESID 25 (K): CB 35.080 35.080 33.000 2.080 RESID 25 (K): H 7.720 7.720 7.731 -0.011 RESID 26 (P): HA 4.830 4.830 4.649 0.181 RESID 26 (P): C 177.400 177.400 176.823 0.577 RESID 26 (P): CA 62.650 62.650 62.770 -0.120 RESID 26 (P): CB 32.390 32.390 32.359 0.031 RESID 27 (T): N 111.270 111.270 114.687 -3.417 RESID 27 (T): HA 4.530 4.530 4.217 0.313 RESID 27 (T): C 177.300 177.300 176.921 0.379 RESID 27 (T): CA 61.300 61.300 61.163 0.136 RESID 27 (T): CB 71.460 71.460 69.995 1.465 RESID 27 (T): H 8.380 8.380 8.033 0.347 RESID 28 (V): N 121.170 121.170 122.685 -1.515 RESID 28 (V): HA 3.883 3.883 3.812 0.071 RESID 28 (V): C 177.030 177.030 176.025 1.005 RESID 28 (V): CA 65.200 65.200 65.097 0.103 RESID 28 (V): CB 31.400 31.400 31.654 -0.254 RESID 28 (V): H 8.910 8.910 8.549 0.361 RESID 29 (E): N 116.800 116.800 116.771 0.029 RESID 29 (E): HA 3.920 3.920 4.177 -0.257 RESID 29 (E): C 176.200 176.200 175.882 0.318 RESID 29 (E): CA 57.250 57.250 55.357 1.893 RESID 29 (E): CB 28.170 28.170 29.436 -1.266 RESID 29 (E): H 7.990 7.990 7.905 0.085 RESID 30 (G): N 105.500 105.500 107.888 -2.388 RESID 30 (G): C 174.900 174.900 173.923 0.977 RESID 30 (G): CA 44.460 44.460 45.206 -0.746 RESID 30 (G): H 7.950 7.950 7.838 0.112 RESID 31 (F): N 119.300 119.300 119.058 0.242 RESID 31 (F): HA 4.760 4.760 4.925 -0.165 RESID 31 (F): C 176.400 176.400 175.911 0.489 RESID 31 (F): CA 55.900 55.900 54.527 1.373 RESID 31 (F): CB 35.500 35.500 39.190 -3.690 RESID 31 (F): H 7.520 7.520 7.391 0.129 RESID 32 (T): N 112.300 112.300 116.241 -3.941 RESID 32 (T): HA 4.330 4.330 4.445 -0.115 RESID 32 (T): C 175.200 175.200 174.302 0.898 RESID 32 (T): CA 62.780 62.780 62.725 0.055 RESID 32 (T): CB 70.350 70.350 70.071 0.279 RESID 32 (T): H 7.770 7.770 9.091 -1.321 RESID 33 (H): N 121.900 121.900 121.697 0.203 RESID 33 (H): HA 5.500 5.500 5.259 0.241 RESID 33 (H): C 173.880 173.880 173.650 0.230 RESID 33 (H): CA 56.780 56.780 56.370 0.410 RESID 33 (H): CB 35.640 35.640 32.177 3.463 RESID 33 (H): H 9.110 9.110 8.773 0.337 RESID 34 (D): N 120.300 120.300 123.591 -3.291 RESID 34 (D): HA 5.400 5.400 5.585 -0.185 RESID 34 (D): C 175.100 175.100 175.352 -0.252 RESID 34 (D): CA 53.310 53.310 53.728 -0.418 RESID 34 (D): CB 43.100 43.100 44.000 -0.900 RESID 34 (D): H 8.810 8.810 9.229 -0.419 RESID 35 (W): N 119.800 119.800 118.645 1.155 RESID 35 (W): HA 5.730 5.730 5.560 0.170 RESID 35 (W): C 174.900 174.900 173.331 1.569 RESID 35 (W): CA 54.900 54.900 55.312 -0.412 RESID 35 (W): CB 35.070 35.070 33.129 1.941 RESID 35 (W): H 9.250 9.250 8.951 0.299 RESID 36 (M): N 120.980 120.980 121.698 -0.718 RESID 36 (M): HA 5.750 5.750 5.940 -0.190 RESID 36 (M): C 173.700 173.700 174.234 -0.534 RESID 36 (M): CA 54.830 54.830 54.240 0.590 RESID 36 (M): CB 35.220 35.220 37.029 -1.809 RESID 36 (M): H 9.080 9.080 9.330 -0.250 RESID 37 (V): N 126.220 126.220 121.218 5.002 RESID 37 (V): HA 5.310 5.310 5.414 -0.104 RESID 37 (V): C 172.300 172.300 174.573 -2.273 RESID 37 (V): CA 58.540 58.540 59.929 -1.389 RESID 37 (V): CB 35.070 35.070 33.900 1.170 RESID 37 (V): H 9.080 9.080 8.862 0.218 RESID 38 (F): N 120.640 120.640 120.985 -0.345 RESID 38 (F): HA 5.970 5.970 5.944 0.026 RESID 38 (F): C 172.960 172.960 173.870 -0.910 RESID 38 (F): CA 56.130 56.130 55.493 0.637 RESID 38 (F): CB 43.000 43.000 42.819 0.181 RESID 38 (F): H 8.320 8.320 8.936 -0.616 RESID 39 (V): N 116.500 116.500 119.550 -3.050 RESID 39 (V): HA 5.010 5.010 5.379 -0.369 RESID 39 (V): C 174.700 174.700 175.149 -0.449 RESID 39 (V): CA 61.640 61.640 60.435 1.205 RESID 39 (V): CB 35.400 35.400 33.280 2.120 RESID 39 (V): H 8.580 8.580 8.724 -0.144 RESID 40 (R): N 124.100 124.100 124.807 -0.707 RESID 40 (R): HA 5.080 5.080 4.893 0.187 RESID 40 (R): C 173.800 173.800 174.729 -0.929 RESID 40 (R): CA 54.930 54.930 55.162 -0.232 RESID 40 (R): CB 33.580 33.580 34.855 -1.276 RESID 40 (R): H 9.880 9.880 8.531 1.349 RESID 41 (G): N 107.640 107.640 108.049 -0.409 RESID 41 (G): CA 43.970 43.970 43.000 0.970 RESID 41 (G): H 8.910 8.910 8.659 0.251 RESID 42 (P): HA 4.490 4.490 4.399 0.091 RESID 42 (P): C 177.300 177.300 176.563 0.737 RESID 42 (P): CA 62.440 62.440 62.179 0.260 RESID 42 (P): CB 32.110 32.110 32.433 -0.323 RESID 43 (E): N 121.050 121.050 121.194 -0.144 RESID 43 (E): HA 3.790 3.790 4.151 -0.361 RESID 43 (E): C 176.110 176.110 176.670 -0.560 RESID 43 (E): CA 57.850 57.850 58.719 -0.869 RESID 43 (E): CB 27.850 27.850 28.637 -0.787 RESID 43 (E): H 9.060 9.060 8.792 0.268 RESID 44 (H): N 114.100 114.100 116.479 -2.379 RESID 44 (H): HA 4.351 4.351 4.278 0.073 RESID 44 (H): C 175.170 175.170 174.562 0.608 RESID 44 (H): CA 57.650 57.650 56.846 0.804 RESID 44 (H): CB 28.370 28.370 28.419 -0.049 RESID 44 (H): H 8.420 8.420 8.629 -0.209 RESID 45 (S): N 115.540 115.540 117.336 -1.796 RESID 45 (S): HA 4.560 4.560 4.453 0.107 RESID 45 (S): C 173.700 173.700 174.196 -0.496 RESID 45 (S): CA 58.710 58.710 57.395 1.315 RESID 45 (S): CB 65.040 65.040 63.356 1.683 RESID 45 (S): H 7.870 7.870 7.655 0.215 RESID 46 (N): N 123.900 123.900 124.357 -0.457 RESID 46 (N): HA 5.120 5.120 4.931 0.189 RESID 46 (N): C 176.300 176.300 175.655 0.645 RESID 46 (N): CA 52.690 52.690 52.884 -0.194 RESID 46 (N): CB 38.730 38.730 40.584 -1.854 RESID 46 (N): H 9.480 9.480 8.324 1.156 RESID 47 (I): N 115.240 115.240 120.131 -4.891 RESID 47 (I): HA 3.940 3.940 3.208 0.733 RESID 47 (I): C 176.000 176.000 176.543 -0.543 RESID 47 (I): CA 63.200 63.200 63.125 0.075 RESID 47 (I): CB 36.700 36.700 37.931 -1.231 RESID 47 (I): H 8.170 8.170 8.646 -0.476 RESID 48 (Q): N 123.200 123.200 119.797 3.403 RESID 48 (Q): HA 4.280 4.280 4.130 0.150 RESID 48 (Q): C 175.670 175.670 177.374 -1.704 RESID 48 (Q): CA 57.900 57.900 58.476 -0.576 RESID 48 (Q): CB 26.990 26.990 27.903 -0.913 RESID 48 (Q): H 8.850 8.850 8.550 0.300 RESID 49 (H): N 115.400 115.400 117.138 -1.738 RESID 49 (H): HA 4.570 4.570 4.380 0.190 RESID 49 (H): C 176.380 176.380 176.718 -0.338 RESID 49 (H): CA 58.750 58.750 59.012 -0.262 RESID 49 (H): CB 31.620 31.620 30.511 1.109 RESID 49 (H): H 7.400 7.400 7.482 -0.082 RESID 50 (F): N 109.800 109.800 112.017 -2.217 RESID 50 (F): HA 5.230 5.230 4.882 0.348 RESID 50 (F): C 173.800 173.800 174.420 -0.620 RESID 50 (F): CA 56.660 56.660 56.900 -0.240 RESID 50 (F): CB 41.000 41.000 39.800 1.200 RESID 50 (F): H 7.570 7.570 7.432 0.138 RESID 51 (V): N 127.810 127.810 121.200 6.610 RESID 51 (V): HA 4.370 4.370 4.933 -0.563 RESID 51 (V): C 174.500 174.500 174.665 -0.165 RESID 51 (V): CA 63.000 63.000 61.278 1.722 RESID 51 (V): CB 33.280 33.280 34.177 -0.897 RESID 51 (V): H 7.810 7.810 8.205 -0.395 RESID 52 (E): N 130.700 130.700 129.099 1.601 RESID 52 (E): HA 3.980 3.980 4.316 -0.336 RESID 52 (E): C 175.400 175.400 175.965 -0.565 RESID 52 (E): CA 58.100 58.100 58.126 -0.026 RESID 52 (E): CB 31.580 31.580 31.015 0.565 RESID 52 (E): H 9.380 9.380 8.679 0.701 RESID 53 (K): N 109.200 109.200 114.864 -5.664 RESID 53 (K): HA 4.800 4.800 4.966 -0.166 RESID 53 (K): C 172.300 172.300 174.403 -2.103 RESID 53 (K): CA 54.840 54.840 54.617 0.223 RESID 53 (K): CB 34.250 34.250 35.976 -1.726 RESID 53 (K): H 7.190 7.190 7.445 -0.255 RESID 54 (V): N 120.380 120.380 118.000 2.380 RESID 54 (V): HA 4.770 4.770 4.757 0.013 RESID 54 (V): C 173.600 173.600 173.987 -0.387 RESID 54 (V): CA 61.040 61.040 61.348 -0.308 RESID 54 (V): CB 34.700 34.700 36.616 -1.916 RESID 54 (V): H 8.450 8.450 8.498 -0.048 RESID 55 (V): N 126.920 126.920 122.958 3.962 RESID 55 (V): HA 4.700 4.700 5.006 -0.306 RESID 55 (V): C 173.800 173.800 173.874 -0.074 RESID 55 (V): CA 60.870 60.870 60.781 0.089 RESID 55 (V): CB 34.100 34.100 37.004 -2.904 RESID 55 (V): H 9.260 9.260 9.016 0.244 RESID 56 (F): N 126.130 126.130 123.733 2.397 RESID 56 (F): HA 4.690 4.690 5.014 -0.324 RESID 56 (F): C 174.000 174.000 174.306 -0.306 RESID 56 (F): CA 56.580 56.580 56.739 -0.159 RESID 56 (F): CB 40.890 40.890 42.676 -1.786 RESID 56 (F): H 9.290 9.290 8.756 0.534 RESID 57 (H): N 124.180 124.180 124.139 0.041 RESID 57 (H): HA 4.800 4.800 4.990 -0.190 RESID 57 (H): C 174.700 174.700 175.077 -0.377 RESID 57 (H): CA 55.320 55.320 55.100 0.220 RESID 57 (H): CB 30.100 30.100 28.795 1.305 RESID 57 (H): H 8.690 8.690 8.580 0.110 RESID 58 (L): N 122.050 122.050 123.580 -1.530 RESID 58 (L): HA 4.240 4.240 4.398 -0.158 RESID 58 (L): C 174.400 174.400 176.982 -2.582 RESID 58 (L): CA 55.410 55.410 54.992 0.418 RESID 58 (L): CB 41.160 41.160 42.423 -1.263 RESID 58 (L): H 9.050 9.050 8.046 1.004 RESID 59 (H): N 118.510 118.510 117.873 0.637 RESID 59 (H): C 175.300 175.300 176.732 -1.432 RESID 59 (H): CA 59.110 59.110 55.947 3.163 RESID 59 (H): CB 30.930 30.930 30.563 0.367 RESID 59 (H): H 5.160 5.160 7.895 -2.735 RESID 60 (E): N 122.190 122.190 125.723 -3.533 RESID 60 (E): HA 3.960 3.960 3.993 -0.033 RESID 60 (E): C 175.130 175.130 177.015 -1.885 RESID 60 (E): CA 59.010 59.010 59.210 -0.200 RESID 60 (E): CB 28.820 28.820 29.036 -0.216 RESID 60 (E): H 7.960 7.960 8.378 -0.418 RESID 61 (S): N 116.940 116.940 113.665 3.275 RESID 61 (S): HA 4.200 4.200 4.251 -0.051 RESID 61 (S): CA 60.010 60.010 60.394 -0.384 RESID 61 (S): CB 63.140 63.140 63.528 -0.388 RESID 61 (S): H 8.540 8.540 8.052 0.488 RESID 62 (F): N 123.700 123.700 122.557 1.143 RESID 62 (F): HA 4.550 4.550 4.593 -0.043 RESID 62 (F): CA 57.940 57.940 55.754 2.186 RESID 62 (F): CB 38.400 38.400 38.880 -0.480 RESID 62 (F): H 8.640 8.640 8.167 0.473 RESID 63 (P): HA 4.410 4.410 4.506 -0.096 RESID 63 (P): C 176.400 176.400 176.552 -0.152 RESID 63 (P): CA 62.600 62.600 62.995 -0.395 RESID 63 (P): CB 31.860 31.860 32.116 -0.256 RESID 64 (R): N 116.840 116.840 120.513 -3.673 RESID 64 (R): HA 4.100 4.100 4.080 0.020 RESID 64 (R): CA 55.610 55.610 56.230 -0.620 RESID 64 (R): CB 28.830 28.830 28.706 0.124 RESID 64 (R): H 8.890 8.890 8.801 0.089 RESID 65 (P): HA 3.990 3.990 4.376 -0.386 RESID 65 (P): C 175.800 175.800 177.257 -1.457 RESID 65 (P): CA 65.810 65.810 64.013 1.797 RESID 65 (P): CB 31.880 31.880 31.942 -0.062 RESID 66 (K): N 119.035 119.035 120.208 -1.173 RESID 66 (K): HA 4.610 4.610 5.056 -0.446 RESID 66 (K): C 175.400 175.400 175.831 -0.431 RESID 66 (K): CA 55.453 55.453 55.408 0.045 RESID 66 (K): CB 31.730 31.730 32.010 -0.280 RESID 66 (K): H 7.630 7.630 7.866 -0.236 RESID 67 (R): N 127.394 127.394 127.784 -0.390 RESID 67 (R): HA 4.740 4.740 4.628 0.112 RESID 67 (R): C 174.500 174.500 174.998 -0.498 RESID 67 (R): CA 52.800 52.800 52.564 0.236 RESID 67 (R): CB 29.714 29.714 30.679 -0.965 RESID 67 (R): H 8.855 8.855 8.709 0.146 RESID 68 (V): N 124.388 124.388 120.457 3.931 RESID 68 (V): HA 4.580 4.580 5.034 -0.454 RESID 68 (V): C 176.850 176.850 175.580 1.270 RESID 68 (V): CA 62.073 62.073 59.967 2.106 RESID 68 (V): CB 33.604 33.604 33.305 0.299 RESID 68 (V): H 8.681 8.681 8.423 0.258 RESID 69 (C): N 127.080 127.080 126.026 1.054 RESID 69 (C): HA 5.070 5.070 4.764 0.306 RESID 69 (C): CA 58.346 58.346 58.078 0.268 RESID 69 (C): CB 30.770 30.770 30.162 0.609 RESID 69 (C): H 9.455 9.455 9.174 0.281 RESID 70 (K): N 125.480 125.480 123.486 1.994 RESID 70 (K): HA 4.490 4.490 4.514 -0.024 RESID 70 (K): C 174.300 174.300 175.446 -1.146 RESID 70 (K): CA 57.760 57.760 56.310 1.450 RESID 70 (K): CB 33.170 33.170 33.247 -0.077 RESID 70 (K): H 9.050 9.050 8.594 0.456 RESID 71 (D): N 116.940 116.940 119.188 -2.248 RESID 71 (D): HA 5.100 5.100 4.816 0.284 RESID 71 (D): CA 51.080 51.080 52.248 -1.168 RESID 71 (D): CB 43.380 43.380 41.459 1.921 RESID 71 (D): H 7.620 7.620 7.539 0.081 RESID 72 (P): HA 3.260 3.260 4.145 -0.885 RESID 72 (P): CA 60.650 60.650 62.944 -2.294 RESID 72 (P): CB 30.040 30.040 30.927 -0.887 RESID 73 (P): HA 4.100 4.100 4.098 0.002 RESID 73 (P): C 174.700 174.700 175.922 -1.222 RESID 73 (P): CA 61.690 61.690 64.307 -2.617 RESID 73 (P): CB 34.040 34.040 31.281 2.759 RESID 74 (Y): N 125.400 125.400 124.795 0.605 RESID 74 (Y): HA 4.850 4.850 4.551 0.299 RESID 74 (Y): C 172.900 172.900 175.477 -2.577 RESID 74 (Y): CA 55.670 55.670 58.205 -2.535 RESID 74 (Y): CB 35.400 35.400 39.078 -3.678 RESID 74 (Y): H 8.960 8.960 8.583 0.377 RESID 75 (K): N 121.400 121.400 120.189 1.211 RESID 75 (K): HA 5.590 5.590 5.323 0.267 RESID 75 (K): C 173.800 173.800 174.609 -0.809 RESID 75 (K): CA 54.650 54.650 54.900 -0.250 RESID 75 (K): CB 35.890 35.890 37.025 -1.135 RESID 75 (K): H 7.670 7.670 8.054 -0.384 RESID 76 (V): N 119.800 119.800 121.179 -1.379 RESID 76 (V): HA 3.890 3.890 4.235 -0.345 RESID 76 (V): C 173.900 173.900 174.319 -0.419 RESID 76 (V): CA 61.730 61.730 60.555 1.175 RESID 76 (V): CB 35.540 35.540 35.422 0.118 RESID 76 (V): H 8.180 8.180 8.109 0.071 RESID 77 (E): N 126.190 126.190 127.517 -1.327 RESID 77 (E): HA 4.950 4.950 4.991 -0.041 RESID 77 (E): C 174.700 174.700 175.446 -0.746 RESID 77 (E): CA 54.940 54.940 54.993 -0.053 RESID 77 (E): CB 31.550 31.550 31.068 0.482 RESID 77 (E): H 8.270 8.270 8.633 -0.363 RESID 78 (E): N 126.180 126.180 123.790 2.390 RESID 78 (E): HA 4.450 4.450 4.615 -0.165 RESID 78 (E): C 175.400 175.400 174.097 1.303 RESID 78 (E): CA 54.042 54.042 53.791 0.251 RESID 78 (E): CB 37.100 37.100 33.809 3.291 RESID 78 (E): H 7.870 7.870 8.286 -0.416 RESID 79 (S): N 112.109 112.109 113.382 -1.273 RESID 79 (S): HA 5.560 5.560 5.409 0.151 RESID 79 (S): C 172.490 172.490 173.121 -0.631 RESID 79 (S): CA 57.754 57.754 56.672 1.082 RESID 79 (S): CB 65.861 65.861 65.299 0.562 RESID 79 (S): H 7.714 7.714 8.365 -0.651 RESID 80 (G): N 106.048 106.048 111.154 -5.106 RESID 80 (G): C 172.630 172.630 171.744 0.886 RESID 80 (G): CA 46.570 46.570 45.751 0.819 RESID 80 (G): H 8.828 8.828 8.975 -0.147 RESID 81 (Y): N 115.280 115.280 114.195 1.085 RESID 81 (Y): HA 5.680 5.680 5.252 0.428 RESID 81 (Y): C 174.100 174.100 173.999 0.101 RESID 81 (Y): CA 55.500 55.500 56.996 -1.496 RESID 81 (Y): CB 41.340 41.340 39.334 2.006 RESID 81 (Y): H 8.770 8.770 8.119 0.651 RESID 82 (A): N 122.350 122.350 122.701 -0.351 RESID 82 (A): HA 4.400 4.400 4.533 -0.133 RESID 82 (A): CA 52.040 52.040 51.698 0.342 RESID 82 (A): CB 22.400 22.400 21.095 1.305 RESID 82 (A): H 7.160 7.160 7.369 -0.209 RESID 83 (G): N 107.100 107.100 106.696 0.404 RESID 83 (G): C 172.500 172.500 173.622 -1.122 RESID 83 (G): CA 44.610 44.610 44.074 0.536 RESID 83 (G): H 8.220 8.220 8.217 0.003 RESID 84 (F): N 111.660 111.660 114.778 -3.118 RESID 84 (F): HA 4.690 4.690 4.585 0.105 RESID 84 (F): C 172.460 172.460 173.506 -1.046 RESID 84 (F): CA 56.500 56.500 56.654 -0.154 RESID 84 (F): CB 38.580 38.580 39.668 -1.088 RESID 84 (F): H 7.700 7.700 8.276 -0.576 RESID 85 (I): N 117.810 117.810 121.839 -4.029 RESID 85 (I): HA 4.310 4.310 4.039 0.271 RESID 85 (I): CA 59.340 59.340 60.740 -1.400 RESID 85 (I): CB 35.260 35.260 37.035 -1.775 RESID 85 (I): H 8.340 8.340 8.513 -0.173 RESID 86 (L): N 108.130 108.130 129.416 -21.286 RESID 86 (L): HA 4.980 4.980 5.043 -0.063 RESID 86 (L): CA 53.200 53.200 51.049 2.151 RESID 86 (L): CB 45.300 45.300 45.359 -0.059 RESID 86 (L): H 9.900 9.900 8.633 1.267 RESID 87 (P): HA 5.100 5.100 4.644 0.456 RESID 87 (P): C 175.340 175.340 176.121 -0.781 RESID 87 (P): CA 63.110 63.110 62.771 0.339 RESID 87 (P): CB 31.560 31.560 30.424 1.136 RESID 88 (I): N 126.000 126.000 126.412 -0.412 RESID 88 (I): HA 4.790 4.790 4.212 0.578 RESID 88 (I): C 176.100 176.100 175.080 1.020 RESID 88 (I): CA 60.560 60.560 60.688 -0.128 RESID 88 (I): CB 42.000 42.000 39.478 2.522 RESID 88 (I): H 9.380 9.380 8.572 0.808 RESID 89 (E): N 123.900 123.900 126.252 -2.352 RESID 89 (E): HA 5.200 5.200 5.220 -0.020 RESID 89 (E): C 173.800 173.800 175.638 -1.838 RESID 89 (E): CA 53.970 53.970 54.420 -0.450 RESID 89 (E): CB 34.380 34.380 33.011 1.369 RESID 89 (E): H 9.320 9.320 8.968 0.352 RESID 90 (V): N 123.980 123.980 123.837 0.143 RESID 90 (V): HA 4.160 4.160 4.180 -0.020 RESID 90 (V): C 174.800 174.800 174.703 0.097 RESID 90 (V): CA 61.990 61.990 61.259 0.731 RESID 90 (V): CB 32.490 32.490 31.772 0.718 RESID 90 (V): H 8.630 8.630 8.467 0.163 RESID 91 (Y): N 124.230 124.230 127.737 -3.507 RESID 91 (Y): HA 4.660 4.660 4.220 0.440 RESID 91 (Y): C 176.800 176.800 175.457 1.343 RESID 91 (Y): CA 56.700 56.700 58.613 -1.913 RESID 91 (Y): CB 40.240 40.240 38.788 1.452 RESID 91 (Y): H 8.640 8.640 8.934 -0.294 RESID 92 (F): N 121.200 121.200 122.375 -1.175 RESID 92 (F): HA 5.660 5.660 5.278 0.382 RESID 92 (F): CA 56.510 56.510 54.824 1.686 RESID 92 (F): CB 42.700 42.700 42.083 0.618 RESID 92 (F): H 8.750 8.750 8.853 -0.103 RESID 93 (K): N 123.450 123.450 122.729 0.721 RESID 93 (K): HA 4.600 4.600 4.509 0.091 RESID 93 (K): C 174.200 174.200 175.340 -1.140 RESID 93 (K): CA 55.180 55.180 56.053 -0.873 RESID 93 (K): CB 31.680 31.680 32.266 -0.586 RESID 93 (K): H 8.560 8.560 9.056 -0.496 RESID 94 (N): N 118.800 118.800 123.168 -4.368 RESID 94 (N): HA 4.440 4.440 4.626 -0.186 RESID 94 (N): CA 51.210 51.210 52.393 -1.183 RESID 94 (N): CB 39.800 39.800 41.361 -1.561 RESID 94 (N): H 7.820 7.820 8.171 -0.351 RESID 95 (K): HA 4.330 4.330 4.339 -0.009 RESID 95 (K): C 175.800 175.800 175.377 0.423 RESID 95 (K): CA 56.210 56.210 56.323 -0.113 RESID 95 (K): CB 33.010 33.010 33.067 -0.057 RESID 96 (E): N 118.330 118.330 118.022 0.308 RESID 96 (E): HA 4.510 4.510 4.368 0.142 RESID 96 (E): C 173.200 173.200 175.032 -1.832 RESID 96 (E): CA 54.100 54.100 54.529 -0.429 RESID 96 (E): CB 31.470 31.470 30.289 1.181 RESID 96 (E): H 7.120 7.120 7.554 -0.434 RESID 97 (E): N 115.630 115.630 119.485 -3.855 RESID 97 (E): HA 4.430 4.430 4.159 0.271 RESID 97 (E): CA 54.860 54.860 55.830 -0.970 RESID 97 (E): CB 29.270 29.270 28.559 0.711 RESID 97 (E): H 8.060 8.060 8.297 -0.237 RESID 98 (P): HA 5.000 5.000 4.228 0.772 RESID 98 (P): C 175.900 175.900 176.237 -0.337 RESID 98 (P): CA 62.160 62.160 64.011 -1.851 RESID 98 (P): CB 34.000 34.000 32.134 1.866 RESID 99 (R): N 122.800 122.800 119.843 2.957 RESID 99 (R): HA 4.630 4.630 4.296 0.334 RESID 99 (R): C 175.800 175.800 175.670 0.130 RESID 99 (R): CA 56.490 56.490 56.652 -0.162 RESID 99 (R): CB 30.410 30.410 30.588 -0.178 RESID 99 (R): H 8.602 8.602 8.668 -0.066 RESID 100 (K): N 113.220 113.220 116.069 -2.849 RESID 100 (K): HA 4.940 4.940 4.320 0.620 RESID 100 (K): C 174.100 174.100 174.200 -0.100 RESID 100 (K): CA 53.910 53.910 54.241 -0.331 RESID 100 (K): CB 34.720 34.720 35.573 -0.853 RESID 100 (K): H 7.650 7.650 7.355 0.295 RESID 101 (V): N 116.230 116.230 119.683 -3.453 RESID 101 (V): HA 4.270 4.270 4.196 0.074 RESID 101 (V): C 171.600 171.600 173.480 -1.880 RESID 101 (V): CA 60.260 60.260 59.542 0.718 RESID 101 (V): CB 35.180 35.180 35.076 0.104 RESID 101 (V): H 8.120 8.120 7.897 0.223 RESID 102 (R): N 124.980 124.980 127.860 -2.880 RESID 102 (R): HA 5.160 5.160 4.879 0.281 RESID 102 (R): C 174.340 174.340 175.172 -0.832 RESID 102 (R): CA 53.750 53.750 54.423 -0.673 RESID 102 (R): CB 33.350 33.350 31.226 2.124 RESID 102 (R): H 7.930 7.930 8.412 -0.482 RESID 103 (F): N 124.590 124.590 126.979 -2.389 RESID 103 (F): HA 4.792 4.792 4.668 0.124 RESID 103 (F): C 174.280 174.280 175.290 -1.010 RESID 103 (F): CA 55.980 55.980 54.736 1.244 RESID 103 (F): CB 42.250 42.250 39.122 3.128 RESID 103 (F): H 9.390 9.390 9.100 0.290 RESID 104 (D): N 124.700 124.700 126.685 -1.985 RESID 104 (D): HA 4.799 4.799 4.658 0.141 RESID 104 (D): C 174.500 174.500 175.060 -0.560 RESID 104 (D): CA 54.390 54.390 54.721 -0.331 RESID 104 (D): CB 40.230 40.230 39.541 0.689 RESID 104 (D): H 9.010 9.010 8.757 0.253 RESID 105 (Y): N 129.840 129.840 125.102 4.738 RESID 105 (Y): HA 4.100 4.100 4.431 -0.331 RESID 105 (Y): C 173.100 173.100 173.944 -0.844 RESID 105 (Y): CA 58.680 58.680 57.417 1.263 RESID 105 (Y): CB 41.850 41.850 40.206 1.644 RESID 105 (Y): H 8.140 8.140 8.421 -0.281 RESID 106 (D): N 126.800 126.800 128.479 -1.679 RESID 106 (D): HA 4.220 4.220 4.254 -0.034 RESID 106 (D): C 172.900 172.900 174.114 -1.214 RESID 106 (D): CA 53.510 53.510 54.123 -0.613 RESID 106 (D): CB 39.500 39.500 41.369 -1.869 RESID 106 (D): H 7.730 7.730 8.386 -0.656 RESID 107 (L): N 132.150 132.150 128.086 4.064 RESID 107 (L): HA 2.840 2.840 3.513 -0.673 RESID 107 (L): C 172.100 172.100 174.540 -2.440 RESID 107 (L): CA 53.700 53.700 53.673 0.027 RESID 107 (L): CB 39.240 39.240 41.378 -2.138 RESID 107 (L): H 7.770 7.770 7.813 -0.043 RESID 108 (F): N 118.960 118.960 122.039 -3.079 RESID 108 (F): HA 4.690 4.690 4.875 -0.185 RESID 108 (F): C 174.300 174.300 173.362 0.938 RESID 108 (F): CA 54.690 54.690 55.349 -0.659 RESID 108 (F): CB 40.290 40.290 41.507 -1.217 RESID 108 (F): H 6.060 6.060 7.398 -1.338 RESID 109 (L): N 118.900 118.900 121.505 -2.605 RESID 109 (L): HA 4.400 4.400 4.663 -0.263 RESID 109 (L): CA 52.160 52.160 53.007 -0.847 RESID 109 (L): CB 43.080 43.080 44.725 -1.645 RESID 109 (L): H 8.388 8.388 8.273 0.115 RESID 111 (L): HA 4.440 4.440 4.239 0.201 RESID 111 (L): C 177.300 177.300 177.917 -0.617 RESID 111 (L): CA 54.220 54.220 55.517 -1.297 RESID 111 (L): CB 43.870 43.870 42.707 1.163 RESID 112 (E): N 120.660 120.660 122.138 -1.478 RESID 112 (E): HA 4.170 4.170 4.160 0.010 RESID 112 (E): CA 58.460 58.460 57.792 0.668 RESID 112 (E): CB 29.690 29.690 29.473 0.217 RESID 112 (E): H 8.780 8.780 8.835 -0.055 RESID 113 (G): C 173.900 173.900 173.588 0.312 RESID 113 (G): CA 44.950 44.950 45.015 -0.065 RESID 114 (H): N 120.890 120.890 119.559 1.331 RESID 114 (H): HA 4.906 4.906 4.848 0.058 RESID 114 (H): CA 54.770 54.770 53.614 1.156 RESID 114 (H): CB 30.590 30.590 32.259 -1.669 RESID 114 (H): H 7.934 7.934 7.915 0.019 RESID 115 (P): HA 4.800 4.800 4.057 0.743 RESID 115 (P): CA 62.090 62.090 62.723 -0.633 RESID 115 (P): CB 30.680 30.680 30.935 -0.255 RESID 116 (P): C 176.600 176.600 176.710 -0.110 RESID 116 (P): CB 32.300 32.300 32.315 -0.015 RESID 117 (V): N 127.480 127.480 122.073 5.407 RESID 117 (V): HA 3.790 3.790 4.275 -0.485 RESID 117 (V): CA 62.700 62.700 62.261 0.439 RESID 117 (V): CB 33.200 33.200 33.240 -0.040 RESID 117 (V): H 8.890 8.890 8.132 0.758 RESID 118 (N): HA 4.990 4.990 5.095 -0.105 RESID 118 (N): C 172.700 172.700 173.614 -0.914 RESID 118 (N): CA 53.360 53.360 53.194 0.166 RESID 118 (N): CB 39.200 39.200 40.109 -0.909 RESID 119 (H): N 124.930 124.930 126.155 -1.225 RESID 119 (H): HA 4.820 4.820 5.118 -0.298 RESID 119 (H): C 173.500 173.500 172.905 0.595 RESID 119 (H): CA 56.970 56.970 55.148 1.822 RESID 119 (H): CB 34.670 34.670 34.026 0.644 RESID 119 (H): H 8.790 8.790 9.066 -0.276 RESID 120 (L): N 128.280 128.280 123.265 5.015 RESID 120 (L): HA 4.950 4.950 5.152 -0.202 RESID 120 (L): C 174.030 174.030 175.004 -0.974 RESID 120 (L): CA 54.440 54.440 53.498 0.942 RESID 120 (L): CB 46.600 46.600 46.726 -0.126 RESID 120 (L): H 7.460 7.460 8.088 -0.628 RESID 121 (R): N 128.060 128.060 119.565 8.495 RESID 121 (R): HA 4.640 4.640 4.628 0.012 RESID 121 (R): C 173.400 173.400 174.086 -0.686 RESID 121 (R): CA 54.360 54.360 54.673 -0.313 RESID 121 (R): CB 34.260 34.260 32.295 1.965 RESID 121 (R): H 9.860 9.860 9.007 0.853 RESID 122 (C): N 125.290 125.290 122.527 2.763 RESID 122 (C): HA 5.020 5.020 5.170 -0.150 RESID 122 (C): C 174.600 174.600 174.558 0.042 RESID 122 (C): CA 58.290 58.290 56.184 2.106 RESID 122 (C): CB 28.030 28.030 28.765 -0.735 RESID 122 (C): H 8.835 8.835 8.469 0.366 RESID 123 (E): N 125.920 125.920 124.119 1.801 RESID 123 (E): HA 4.680 4.680 4.464 0.216 RESID 123 (E): C 174.500 174.500 175.088 -0.588 RESID 123 (E): CA 54.420 54.420 54.865 -0.445 RESID 123 (E): CB 32.583 32.583 32.660 -0.077 RESID 123 (E): H 8.970 8.970 9.040 -0.070 RESID 124 (K): N 121.837 121.837 124.010 -2.173 RESID 124 (K): HA 4.960 4.960 4.924 0.036 RESID 124 (K): C 175.700 175.700 175.853 -0.153 RESID 124 (K): CA 55.357 55.357 55.102 0.255 RESID 124 (K): CB 34.189 34.189 34.286 -0.097 RESID 124 (K): H 8.652 8.652 8.538 0.114 RESID 125 (L): N 127.000 127.000 129.888 -2.888 RESID 125 (L): HA 4.650 4.650 4.578 0.072 RESID 125 (L): C 175.110 175.110 175.389 -0.279 RESID 125 (L): CA 53.854 53.854 53.695 0.159 RESID 125 (L): CB 44.267 44.267 42.842 1.425 RESID 125 (L): H 9.175 9.175 9.169 0.006 RESID 126 (T): N 117.779 117.779 119.824 -2.045 RESID 126 (T): HA 4.650 4.650 4.459 0.191 RESID 126 (T): C 173.200 173.200 173.594 -0.394 RESID 126 (T): CA 62.036 62.036 61.741 0.295 RESID 126 (T): CB 70.284 70.284 69.053 1.230 RESID 126 (T): H 8.331 8.331 8.400 -0.069 RESID 127 (F): N 126.576 126.576 126.998 -0.422 RESID 127 (F): HA 4.590 4.590 4.718 -0.128 RESID 127 (F): C 174.860 174.860 174.757 0.103 RESID 127 (F): CA 56.864 56.864 56.639 0.225 RESID 127 (F): CB 39.000 39.000 39.735 -0.735 RESID 127 (F): H 9.051 9.051 8.634 0.417 RESID 128 (N): N 123.040 123.040 122.487 0.553 RESID 128 (N): HA 4.620 4.620 4.644 -0.024 RESID 128 (N): CA 54.480 54.480 53.357 1.123 RESID 128 (N): CB 39.460 39.460 38.440 1.020 RESID 128 (N): H 8.880 8.880 8.683 0.197 RESID 129 (N): HA 4.760 4.760 4.522 0.238 RESID 129 (N): CA 52.900 52.900 53.674 -0.774 RESID 129 (N): CB 38.730 38.730 37.182 1.548 RESID 130 (P): HA 4.790 4.790 4.672 0.118 RESID 130 (P): C 177.470 177.470 176.206 1.264 RESID 130 (P): CA 62.574 62.574 62.373 0.202 RESID 130 (P): CB 32.310 32.310 33.065 -0.755 RESID 131 (T): N 113.400 113.400 115.342 -1.942 RESID 131 (T): HA 4.300 4.300 4.226 0.074 RESID 131 (T): C 175.200 175.200 176.195 -0.995 RESID 131 (T): CA 62.200 62.200 61.873 0.327 RESID 131 (T): CB 70.600 70.600 71.115 -0.515 RESID 131 (T): H 8.950 8.950 9.356 -0.406 RESID 132 (E): N 122.199 122.199 126.596 -4.397 RESID 132 (E): HA 4.010 4.010 4.005 0.005 RESID 132 (E): C 178.700 178.700 178.261 0.439 RESID 132 (E): CA 60.294 60.294 60.629 -0.335 RESID 132 (E): CB 29.161 29.161 29.607 -0.446 RESID 132 (E): H 8.932 8.932 9.000 -0.068 RESID 133 (D): N 116.324 116.324 119.006 -2.682 RESID 133 (D): HA 4.330 4.330 4.365 -0.035 RESID 133 (D): C 177.800 177.800 178.423 -0.623 RESID 133 (D): CA 57.546 57.546 57.341 0.205 RESID 133 (D): CB 41.823 41.823 40.779 1.044 RESID 133 (D): H 8.490 8.490 8.165 0.325 RESID 134 (F): N 119.914 119.914 120.546 -0.632 RESID 134 (F): HA 4.610 4.610 4.269 0.341 RESID 134 (F): C 177.300 177.300 177.332 -0.032 RESID 134 (F): CA 59.538 59.538 59.563 -0.025 RESID 134 (F): CB 39.200 39.200 38.813 0.387 RESID 134 (F): H 7.787 7.787 7.458 0.329 RESID 135 (R): N 119.794 119.794 120.486 -0.692 RESID 135 (R): HA 3.350 3.350 3.582 -0.232 RESID 135 (R): C 177.370 177.370 178.335 -0.965 RESID 135 (R): CA 60.376 60.376 59.748 0.627 RESID 135 (R): CB 30.396 30.396 29.966 0.430 RESID 135 (R): H 9.087 9.087 8.759 0.328 RESID 136 (R): N 114.554 114.554 118.475 -3.921 RESID 136 (R): HA 3.820 3.820 3.870 -0.050 RESID 136 (R): C 178.950 178.950 178.721 0.229 RESID 136 (R): CA 59.800 59.800 59.911 -0.111 RESID 136 (R): CB 30.217 30.217 30.174 0.043 RESID 136 (R): H 7.747 7.747 8.450 -0.703 RESID 137 (K): N 118.298 118.298 119.051 -0.753 RESID 137 (K): HA 3.900 3.900 3.998 -0.098 RESID 137 (K): C 177.980 177.980 179.001 -1.021 RESID 137 (K): CA 60.395 60.395 59.590 0.805 RESID 137 (K): CB 32.447 32.447 32.399 0.048 RESID 137 (K): H 7.154 7.154 7.470 -0.316 RESID 138 (L): N 117.159 117.159 118.331 -1.172 RESID 138 (L): HA 3.420 3.420 3.726 -0.306 RESID 138 (L): C 179.100 179.100 178.369 0.731 RESID 138 (L): CA 57.231 57.231 56.997 0.234 RESID 138 (L): CB 42.328 42.328 41.358 0.970 RESID 138 (L): H 7.709 7.709 7.599 0.110 RESID 139 (L): N 115.158 115.158 117.085 -1.927 RESID 139 (L): HA 4.150 4.150 4.090 0.060 RESID 139 (L): C 177.600 177.600 178.614 -1.014 RESID 139 (L): CA 55.529 55.529 56.689 -1.160 RESID 139 (L): CB 41.744 41.744 41.834 -0.090 RESID 139 (L): H 7.507 7.507 7.601 -0.094 RESID 140 (K): N 120.256 120.256 118.207 2.049 RESID 140 (K): HA 4.110 4.110 3.976 0.134 RESID 140 (K): C 175.800 175.800 177.089 -1.289 RESID 140 (K): CA 57.052 57.052 57.453 -0.401 RESID 140 (K): CB 32.646 32.646 32.278 0.368 RESID 140 (K): H 7.304 7.304 7.515 -0.211 N HA C CA CB H RESID 5 (A): -4.430 0.317 ----- -1.709 2.060 -0.630 RESID 6 (S): ----- -0.150 ----- 1.086 -0.499 ----- RESID 7 (S): ----- -0.195 ----- -0.552 0.577 ----- RESID 8 (C): ----- -0.023 0.306 0.536 -0.539 ----- RESID 9 (A): -4.615 -0.244 0.757 1.303 0.715 -0.691 RESID 10 (V): -5.290 0.131 -1.078 -0.039 2.774 -0.040 RESID 11 (Q): -1.468 0.266 0.192 0.269 1.869 0.089 RESID 12 (V): 0.106 0.257 -1.051 0.288 2.218 0.018 RESID 13 (K): -3.719 -0.247 -0.932 0.365 1.513 -0.284 RESID 14 (L): -5.481 -0.145 -0.105 -0.222 1.088 -0.044 RESID 15 (E): -1.427 0.018 -0.960 0.875 -1.295 -0.039 RESID 16 (L): -1.859 0.682 -0.769 -0.077 3.244 0.117 RESID 17 (G): -1.666 ----- -1.162 2.380 ----- -0.641 RESID 18 (H): -10.183 -0.204 -0.400 0.080 0.749 -0.897 RESID 19 (R): -3.741 0.146 1.662 -0.552 -0.592 -0.037 RESID 20 (A): -2.604 -0.033 0.485 1.547 0.706 -0.446 RESID 21 (Q): 0.180 0.075 ----- 0.190 -0.134 0.009 RESID 22 (V): ----- -0.849 1.416 3.263 -2.518 ----- RESID 23 (R): 0.861 -0.519 ----- 1.552 1.090 0.141 RESID 24 (K): ----- -0.112 0.746 1.094 -0.532 ----- RESID 25 (K): -3.707 0.213 ----- -0.582 2.080 -0.011 RESID 26 (P): ----- 0.181 0.577 -0.120 0.031 ----- RESID 27 (T): -3.417 0.313 0.379 0.136 1.465 0.347 RESID 28 (V): -1.515 0.071 1.005 0.103 -0.254 0.361 RESID 29 (E): 0.029 -0.257 0.318 1.893 -1.266 0.085 RESID 30 (G): -2.388 ----- 0.977 -0.746 ----- 0.112 RESID 31 (F): 0.242 -0.165 0.489 1.373 -3.690 0.129 RESID 32 (T): -3.941 -0.115 0.898 0.055 0.279 -1.321 RESID 33 (H): 0.203 0.241 0.230 0.410 3.463 0.337 RESID 34 (D): -3.291 -0.185 -0.252 -0.418 -0.900 -0.419 RESID 35 (W): 1.155 0.170 1.569 -0.412 1.941 0.299 RESID 36 (M): -0.718 -0.190 -0.534 0.590 -1.809 -0.250 RESID 37 (V): 5.002 -0.104 -2.273 -1.389 1.170 0.218 RESID 38 (F): -0.345 0.026 -0.910 0.637 0.181 -0.616 RESID 39 (V): -3.050 -0.369 -0.449 1.205 2.120 -0.144 RESID 40 (R): -0.707 0.187 -0.929 -0.232 -1.276 1.349 RESID 41 (G): -0.409 ----- ----- 0.970 ----- 0.251 RESID 42 (P): ----- 0.091 0.737 0.260 -0.323 ----- RESID 43 (E): -0.144 -0.361 -0.560 -0.869 -0.787 0.268 RESID 44 (H): -2.379 0.073 0.608 0.804 -0.049 -0.209 RESID 45 (S): -1.796 0.107 -0.496 1.315 1.683 0.215 RESID 46 (N): -0.457 0.189 0.645 -0.194 -1.854 1.156 RESID 47 (I): -4.891 0.733 -0.543 0.075 -1.231 -0.476 RESID 48 (Q): 3.403 0.150 -1.704 -0.576 -0.913 0.300 RESID 49 (H): -1.738 0.190 -0.338 -0.262 1.109 -0.082 RESID 50 (F): -2.217 0.348 -0.620 -0.240 1.200 0.138 RESID 51 (V): 6.610 -0.563 -0.165 1.722 -0.897 -0.395 RESID 52 (E): 1.601 -0.336 -0.565 -0.026 0.565 0.701 RESID 53 (K): -5.664 -0.166 -2.103 0.223 -1.726 -0.255 RESID 54 (V): 2.380 0.013 -0.387 -0.308 -1.916 -0.048 RESID 55 (V): 3.962 -0.306 -0.074 0.089 -2.904 0.244 RESID 56 (F): 2.397 -0.324 -0.306 -0.159 -1.786 0.534 RESID 57 (H): 0.041 -0.190 -0.377 0.220 1.305 0.110 RESID 58 (L): -1.530 -0.158 -2.582 0.418 -1.263 1.004 RESID 59 (H): 0.637 ----- -1.432 3.163 0.367 -2.735 RESID 60 (E): -3.533 -0.033 -1.885 -0.200 -0.216 -0.418 RESID 61 (S): 3.275 -0.051 ----- -0.384 -0.388 0.488 RESID 62 (F): 1.143 -0.043 ----- 2.186 -0.480 0.473 RESID 63 (P): ----- -0.096 -0.152 -0.395 -0.256 ----- RESID 64 (R): -3.673 0.020 ----- -0.620 0.124 0.089 RESID 65 (P): ----- -0.386 -1.457 1.797 -0.062 ----- RESID 66 (K): -1.173 -0.446 -0.431 0.045 -0.280 -0.236 RESID 67 (R): -0.390 0.112 -0.498 0.236 -0.965 0.146 RESID 68 (V): 3.931 -0.454 1.270 2.106 0.299 0.258 RESID 69 (C): 1.054 0.306 ----- 0.268 0.609 0.281 RESID 70 (K): 1.994 -0.024 -1.146 1.450 -0.077 0.456 RESID 71 (D): -2.248 0.284 ----- -1.168 1.921 0.081 RESID 72 (P): ----- -0.885 ----- -2.294 -0.887 ----- RESID 73 (P): ----- 0.002 -1.222 -2.617 2.759 ----- RESID 74 (Y): 0.605 0.299 -2.577 -2.535 -3.678 0.377 RESID 75 (K): 1.211 0.267 -0.809 -0.250 -1.135 -0.384 RESID 76 (V): -1.379 -0.345 -0.419 1.175 0.118 0.071 RESID 77 (E): -1.327 -0.041 -0.746 -0.053 0.482 -0.363 RESID 78 (E): 2.390 -0.165 1.303 0.251 3.291 -0.416 RESID 79 (S): -1.273 0.151 -0.631 1.082 0.562 -0.651 RESID 80 (G): -5.106 ----- 0.886 0.819 ----- -0.147 RESID 81 (Y): 1.085 0.428 0.101 -1.496 2.006 0.651 RESID 82 (A): -0.351 -0.133 ----- 0.342 1.305 -0.209 RESID 83 (G): 0.404 ----- -1.122 0.536 ----- 0.003 RESID 84 (F): -3.118 0.105 -1.046 -0.154 -1.088 -0.576 RESID 85 (I): -4.029 0.271 ----- -1.400 -1.775 -0.173 RESID 86 (L): -21.286 -0.063 ----- 2.151 -0.059 1.267 RESID 87 (P): ----- 0.456 -0.781 0.339 1.136 ----- RESID 88 (I): -0.412 0.578 1.020 -0.128 2.522 0.808 RESID 89 (E): -2.352 -0.020 -1.838 -0.450 1.369 0.352 RESID 90 (V): 0.143 -0.020 0.097 0.731 0.718 0.163 RESID 91 (Y): -3.507 0.440 1.343 -1.913 1.452 -0.294 RESID 92 (F): -1.175 0.382 ----- 1.686 0.618 -0.103 RESID 93 (K): 0.721 0.091 -1.140 -0.873 -0.586 -0.496 RESID 94 (N): -4.368 -0.186 ----- -1.183 -1.561 -0.351 RESID 95 (K): ----- -0.009 0.423 -0.113 -0.057 ----- RESID 96 (E): 0.308 0.142 -1.832 -0.429 1.181 -0.434 RESID 97 (E): -3.855 0.271 ----- -0.970 0.711 -0.237 RESID 98 (P): ----- 0.772 -0.337 -1.851 1.866 ----- RESID 99 (R): 2.957 0.334 0.130 -0.162 -0.178 -0.066 RESID 100 (K): -2.849 0.620 -0.100 -0.331 -0.853 0.295 RESID 101 (V): -3.453 0.074 -1.880 0.718 0.104 0.223 RESID 102 (R): -2.880 0.281 -0.832 -0.673 2.124 -0.482 RESID 103 (F): -2.389 0.124 -1.010 1.244 3.128 0.290 RESID 104 (D): -1.985 0.141 -0.560 -0.331 0.689 0.253 RESID 105 (Y): 4.738 -0.331 -0.844 1.263 1.644 -0.281 RESID 106 (D): -1.679 -0.034 -1.214 -0.613 -1.869 -0.656 RESID 107 (L): 4.064 -0.673 -2.440 0.027 -2.138 -0.043 RESID 108 (F): -3.079 -0.185 0.938 -0.659 -1.217 -1.338 RESID 109 (L): -2.605 -0.263 ----- -0.847 -1.645 0.115 RESID 111 (L): ----- 0.201 -0.617 -1.297 1.163 ----- RESID 112 (E): -1.478 0.010 ----- 0.668 0.217 -0.055 RESID 113 (G): ----- ----- 0.312 -0.065 ----- ----- RESID 114 (H): 1.331 0.058 ----- 1.156 -1.669 0.019 RESID 115 (P): ----- 0.743 ----- -0.633 -0.255 ----- RESID 116 (P): ----- ----- -0.110 ----- -0.015 ----- RESID 117 (V): 5.407 -0.485 ----- 0.439 -0.040 0.758 RESID 118 (N): ----- -0.105 -0.914 0.166 -0.909 ----- RESID 119 (H): -1.225 -0.298 0.595 1.822 0.644 -0.276 RESID 120 (L): 5.015 -0.202 -0.974 0.942 -0.126 -0.628 RESID 121 (R): 8.495 0.012 -0.686 -0.313 1.965 0.853 RESID 122 (C): 2.763 -0.150 0.042 2.106 -0.735 0.366 RESID 123 (E): 1.801 0.216 -0.588 -0.445 -0.077 -0.070 RESID 124 (K): -2.173 0.036 -0.153 0.255 -0.097 0.114 RESID 125 (L): -2.888 0.072 -0.279 0.159 1.425 0.006 RESID 126 (T): -2.045 0.191 -0.394 0.295 1.230 -0.069 RESID 127 (F): -0.422 -0.128 0.103 0.225 -0.735 0.417 RESID 128 (N): 0.553 -0.024 ----- 1.123 1.020 0.197 RESID 129 (N): ----- 0.238 ----- -0.774 1.548 ----- RESID 130 (P): ----- 0.118 1.264 0.202 -0.755 ----- RESID 131 (T): -1.942 0.074 -0.995 0.327 -0.515 -0.406 RESID 132 (E): -4.397 0.005 0.439 -0.335 -0.446 -0.068 RESID 133 (D): -2.682 -0.035 -0.623 0.205 1.044 0.325 RESID 134 (F): -0.632 0.341 -0.032 -0.025 0.387 0.329 RESID 135 (R): -0.692 -0.232 -0.965 0.627 0.430 0.328 RESID 136 (R): -3.921 -0.050 0.229 -0.111 0.043 -0.703 RESID 137 (K): -0.753 -0.098 -1.021 0.805 0.048 -0.316 RESID 138 (L): -1.172 -0.306 0.731 0.234 0.970 0.110 RESID 139 (L): -1.927 0.060 -1.014 -1.160 -0.090 -0.094 RESID 140 (K): 2.049 0.134 -1.289 -0.401 0.368 -0.211 DATA CS_STAT_INFO N RMS: 3.586 ppm Count: 114 Average Difference: 1.038 +/- 3.448 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 139 Average Difference: 0.001 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 110 Average Difference: 0.354 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 135 Average Difference: -0.178 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 130 Average Difference: -0.196 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 114 Average Difference: 0.022 +/- 0.522 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 177.284 -1.484 RESID 4 (M): CA 55.350 55.350 56.267 -0.917 RESID 4 (M): CB 32.880 32.880 33.230 -0.350 RESID 5 (A): N 125.230 125.230 120.355 4.875 RESID 5 (A): HA 4.350 4.350 3.918 0.432 RESID 5 (A): CA 52.430 52.430 53.723 -1.293 RESID 5 (A): CB 19.370 19.370 17.025 2.345 RESID 5 (A): H 8.320 8.320 8.475 -0.155 RESID 6 (S): HA 4.490 4.490 4.566 -0.076 RESID 6 (S): CA 58.200 58.200 58.002 0.198 RESID 6 (S): CB 63.700 63.700 63.632 0.068 RESID 7 (S): HA 4.530 4.530 4.507 0.023 RESID 7 (S): CA 58.200 58.200 58.561 -0.361 RESID 7 (S): CB 63.700 63.700 63.711 -0.011 RESID 8 (C): HA 4.610 4.610 4.872 -0.262 RESID 8 (C): C 173.500 173.500 173.871 -0.371 RESID 8 (C): CA 58.340 58.340 57.329 1.011 RESID 8 (C): CB 28.490 28.490 30.808 -2.318 RESID 9 (A): N 124.700 124.700 123.960 0.740 RESID 9 (A): HA 4.790 4.790 4.650 0.140 RESID 9 (A): C 177.400 177.400 176.870 0.530 RESID 9 (A): CA 52.070 52.070 52.002 0.068 RESID 9 (A): CB 20.629 20.629 18.721 1.909 RESID 9 (A): H 7.960 7.960 8.261 -0.301 RESID 10 (V): N 120.124 120.124 125.638 -5.514 RESID 10 (V): HA 4.290 4.290 4.153 0.137 RESID 10 (V): C 173.900 173.900 174.890 -0.990 RESID 10 (V): CA 61.550 61.550 61.608 -0.058 RESID 10 (V): CB 34.900 34.900 32.483 2.417 RESID 10 (V): H 8.424 8.424 8.561 -0.137 RESID 11 (Q): N 125.818 125.818 126.411 -0.593 RESID 11 (Q): HA 5.560 5.560 5.474 0.086 RESID 11 (Q): C 175.400 175.400 175.033 0.367 RESID 11 (Q): CA 54.123 54.123 53.503 0.620 RESID 11 (Q): CB 32.029 32.029 30.615 1.414 RESID 11 (Q): H 8.636 8.636 8.557 0.079 RESID 12 (V): N 119.106 119.106 119.256 -0.150 RESID 12 (V): HA 4.630 4.630 4.401 0.229 RESID 12 (V): C 173.800 173.800 174.331 -0.531 RESID 12 (V): CA 59.800 59.800 59.212 0.588 RESID 12 (V): CB 35.711 35.711 34.606 1.105 RESID 12 (V): H 8.827 8.827 8.629 0.198 RESID 13 (K): N 121.700 121.700 125.082 -3.382 RESID 13 (K): HA 5.200 5.200 5.267 -0.067 RESID 13 (K): C 175.030 175.030 175.362 -0.332 RESID 13 (K): CA 55.430 55.430 54.809 0.621 RESID 13 (K): CB 35.920 35.920 34.586 1.334 RESID 13 (K): H 8.234 8.234 8.530 -0.296 RESID 14 (L): N 119.100 119.100 126.395 -7.295 RESID 14 (L): HA 4.950 4.950 5.313 -0.363 RESID 14 (L): C 175.110 175.110 174.921 0.189 RESID 14 (L): CA 53.357 53.357 53.464 -0.107 RESID 14 (L): CB 46.921 46.921 46.093 0.828 RESID 14 (L): H 8.840 8.840 8.980 -0.140 RESID 15 (E): N 120.978 120.978 122.238 -1.260 RESID 15 (E): HA 4.990 4.990 4.909 0.081 RESID 15 (E): C 173.800 173.800 174.589 -0.789 RESID 15 (E): CA 55.428 55.428 54.623 0.805 RESID 15 (E): CB 31.826 31.826 33.201 -1.375 RESID 15 (E): H 9.181 9.181 9.303 -0.122 RESID 16 (L): N 124.438 124.438 125.970 -1.532 RESID 16 (L): HA 5.110 5.110 4.399 0.711 RESID 16 (L): C 174.700 174.700 175.348 -0.648 RESID 16 (L): CA 53.076 53.076 52.938 0.138 RESID 16 (L): CB 44.892 44.892 42.104 2.788 RESID 16 (L): H 8.891 8.891 8.886 0.005 RESID 17 (G): N 108.067 108.067 109.574 -1.507 RESID 17 (G): C 170.350 170.350 171.513 -1.163 RESID 17 (G): CA 46.984 46.984 44.557 2.427 RESID 17 (G): H 7.227 7.227 7.831 -0.604 RESID 18 (H): N 111.200 111.200 121.203 -10.003 RESID 18 (H): HA 5.620 5.620 5.826 -0.206 RESID 18 (H): C 172.400 172.400 172.761 -0.361 RESID 18 (H): CA 54.940 54.940 54.924 0.016 RESID 18 (H): CB 34.160 34.160 33.353 0.807 RESID 18 (H): H 8.150 8.150 9.022 -0.872 RESID 19 (R): N 117.800 117.800 121.162 -3.362 RESID 19 (R): HA 5.100 5.100 4.892 0.208 RESID 19 (R): C 175.800 175.800 174.180 1.620 RESID 19 (R): CA 53.500 53.500 53.976 -0.476 RESID 19 (R): CB 34.650 34.650 35.265 -0.615 RESID 19 (R): H 9.010 9.010 9.019 -0.009 RESID 20 (A): N 120.390 120.390 122.179 -1.789 RESID 20 (A): HA 5.530 5.530 5.526 0.004 RESID 20 (A): C 175.800 175.800 175.041 0.759 RESID 20 (A): CA 52.190 52.190 50.947 1.243 RESID 20 (A): CB 23.750 23.750 23.038 0.712 RESID 20 (A): H 8.070 8.070 8.523 -0.453 RESID 21 (Q): N 121.790 121.790 121.197 0.593 RESID 21 (Q): HA 5.230 5.230 4.954 0.276 RESID 21 (Q): CA 54.330 54.330 54.184 0.146 RESID 21 (Q): CB 32.900 32.900 33.210 -0.310 RESID 21 (Q): H 9.240 9.240 9.141 0.099 RESID 22 (V): HA 3.630 3.630 4.469 -0.839 RESID 22 (V): C 176.500 176.500 175.320 1.180 RESID 22 (V): CA 63.030 63.030 59.929 3.101 RESID 22 (V): CB 31.600 31.600 33.870 -2.270 RESID 23 (R): N 127.840 127.840 126.839 1.001 RESID 23 (R): HA 4.130 4.130 4.580 -0.450 RESID 23 (R): CA 56.600 56.600 55.259 1.341 RESID 23 (R): CB 32.150 32.150 30.792 1.358 RESID 23 (R): H 8.720 8.720 8.375 0.345 RESID 24 (K): HA 4.040 4.040 4.082 -0.042 RESID 24 (K): C 176.960 176.960 176.305 0.655 RESID 24 (K): CA 58.800 58.800 58.264 0.536 RESID 24 (K): CB 32.060 32.060 32.581 -0.521 RESID 25 (K): N 115.870 115.870 118.501 -2.631 RESID 25 (K): HA 4.830 4.830 4.696 0.134 RESID 25 (K): CA 52.960 52.960 52.814 0.146 RESID 25 (K): CB 35.080 35.080 33.646 1.434 RESID 25 (K): H 7.720 7.720 7.549 0.171 RESID 26 (P): HA 4.830 4.830 4.629 0.201 RESID 26 (P): C 177.400 177.400 176.869 0.531 RESID 26 (P): CA 62.650 62.650 62.687 -0.037 RESID 26 (P): CB 32.390 32.390 32.566 -0.176 RESID 27 (T): N 111.270 111.270 114.462 -3.192 RESID 27 (T): HA 4.530 4.530 4.212 0.318 RESID 27 (T): C 177.300 177.300 176.928 0.372 RESID 27 (T): CA 61.300 61.300 61.137 0.163 RESID 27 (T): CB 71.460 71.460 69.952 1.508 RESID 27 (T): H 8.380 8.380 8.145 0.235 RESID 28 (V): N 121.170 121.170 122.566 -1.396 RESID 28 (V): HA 3.883 3.883 3.802 0.081 RESID 28 (V): C 177.030 177.030 176.150 0.880 RESID 28 (V): CA 65.200 65.200 65.136 0.064 RESID 28 (V): CB 31.400 31.400 31.638 -0.238 RESID 28 (V): H 8.910 8.910 8.525 0.385 RESID 29 (E): N 116.800 116.800 118.739 -1.939 RESID 29 (E): HA 3.920 3.920 4.111 -0.191 RESID 29 (E): C 176.200 176.200 175.891 0.309 RESID 29 (E): CA 57.250 57.250 55.372 1.878 RESID 29 (E): CB 28.170 28.170 29.262 -1.092 RESID 29 (E): H 7.990 7.990 8.041 -0.051 RESID 30 (G): N 105.500 105.500 107.088 -1.588 RESID 30 (G): C 174.900 174.900 173.728 1.172 RESID 30 (G): CA 44.460 44.460 45.121 -0.661 RESID 30 (G): H 7.950 7.950 7.596 0.354 RESID 31 (F): N 119.300 119.300 118.812 0.488 RESID 31 (F): HA 4.760 4.760 4.953 -0.193 RESID 31 (F): C 176.400 176.400 175.989 0.411 RESID 31 (F): CA 55.900 55.900 54.457 1.443 RESID 31 (F): CB 35.500 35.500 39.358 -3.858 RESID 31 (F): H 7.520 7.520 7.348 0.172 RESID 32 (T): N 112.300 112.300 116.169 -3.869 RESID 32 (T): HA 4.330 4.330 4.428 -0.098 RESID 32 (T): C 175.200 175.200 174.358 0.842 RESID 32 (T): CA 62.780 62.780 62.919 -0.139 RESID 32 (T): CB 70.350 70.350 69.988 0.362 RESID 32 (T): H 7.770 7.770 9.145 -1.375 RESID 33 (H): N 121.900 121.900 121.954 -0.054 RESID 33 (H): HA 5.500 5.500 5.230 0.270 RESID 33 (H): C 173.880 173.880 173.597 0.283 RESID 33 (H): CA 56.780 56.780 56.621 0.159 RESID 33 (H): CB 35.640 35.640 32.172 3.468 RESID 33 (H): H 9.110 9.110 8.790 0.320 RESID 34 (D): N 120.300 120.300 125.176 -4.876 RESID 34 (D): HA 5.400 5.400 5.500 -0.100 RESID 34 (D): C 175.100 175.100 175.090 0.010 RESID 34 (D): CA 53.310 53.310 54.099 -0.789 RESID 34 (D): CB 43.100 43.100 43.410 -0.310 RESID 34 (D): H 8.810 8.810 8.971 -0.161 RESID 35 (W): N 119.800 119.800 121.577 -1.777 RESID 35 (W): HA 5.730 5.730 5.553 0.177 RESID 35 (W): C 174.900 174.900 173.408 1.492 RESID 35 (W): CA 54.900 54.900 54.772 0.128 RESID 35 (W): CB 35.070 35.070 33.148 1.922 RESID 35 (W): H 9.250 9.250 8.880 0.370 RESID 36 (M): N 120.980 120.980 122.008 -1.028 RESID 36 (M): HA 5.750 5.750 5.948 -0.198 RESID 36 (M): C 173.700 173.700 174.293 -0.593 RESID 36 (M): CA 54.830 54.830 54.299 0.531 RESID 36 (M): CB 35.220 35.220 36.839 -1.619 RESID 36 (M): H 9.080 9.080 9.059 0.021 RESID 37 (V): N 126.220 126.220 121.379 4.841 RESID 37 (V): HA 5.310 5.310 5.375 -0.065 RESID 37 (V): C 172.300 172.300 174.580 -2.280 RESID 37 (V): CA 58.540 58.540 59.916 -1.376 RESID 37 (V): CB 35.070 35.070 33.776 1.294 RESID 37 (V): H 9.080 9.080 8.643 0.437 RESID 38 (F): N 120.640 120.640 120.910 -0.270 RESID 38 (F): HA 5.970 5.970 5.971 -0.001 RESID 38 (F): C 172.960 172.960 173.852 -0.892 RESID 38 (F): CA 56.130 56.130 55.620 0.510 RESID 38 (F): CB 43.000 43.000 42.542 0.458 RESID 38 (F): H 8.320 8.320 8.891 -0.571 RESID 39 (V): N 116.500 116.500 119.083 -2.583 RESID 39 (V): HA 5.010 5.010 5.493 -0.483 RESID 39 (V): C 174.700 174.700 175.051 -0.351 RESID 39 (V): CA 61.640 61.640 59.821 1.819 RESID 39 (V): CB 35.400 35.400 34.268 1.132 RESID 39 (V): H 8.580 8.580 9.285 -0.705 RESID 40 (R): N 124.100 124.100 122.476 1.624 RESID 40 (R): HA 5.080 5.080 4.851 0.229 RESID 40 (R): C 173.800 173.800 174.426 -0.626 RESID 40 (R): CA 54.930 54.930 56.189 -1.259 RESID 40 (R): CB 33.580 33.580 32.082 1.498 RESID 40 (R): H 9.880 9.880 8.489 1.391 RESID 41 (G): N 107.640 107.640 106.794 0.846 RESID 41 (G): CA 43.970 43.970 42.827 1.143 RESID 41 (G): H 8.910 8.910 8.689 0.221 RESID 42 (P): HA 4.490 4.490 4.568 -0.078 RESID 42 (P): C 177.300 177.300 176.822 0.478 RESID 42 (P): CA 62.440 62.440 61.763 0.677 RESID 42 (P): CB 32.110 32.110 32.864 -0.753 RESID 43 (E): N 121.050 121.050 122.306 -1.256 RESID 43 (E): HA 3.790 3.790 3.945 -0.155 RESID 43 (E): C 176.110 176.110 176.292 -0.182 RESID 43 (E): CA 57.850 57.850 58.450 -0.601 RESID 43 (E): CB 27.850 27.850 28.298 -0.448 RESID 43 (E): H 9.060 9.060 8.734 0.326 RESID 44 (H): N 114.100 114.100 115.821 -1.721 RESID 44 (H): HA 4.351 4.351 4.309 0.042 RESID 44 (H): C 175.170 175.170 175.312 -0.142 RESID 44 (H): CA 57.650 57.650 57.487 0.163 RESID 44 (H): CB 28.370 28.370 29.065 -0.695 RESID 44 (H): H 8.420 8.420 8.583 -0.163 RESID 45 (S): N 115.540 115.540 116.832 -1.292 RESID 45 (S): HA 4.560 4.560 4.760 -0.200 RESID 45 (S): C 173.700 173.700 174.585 -0.885 RESID 45 (S): CA 58.710 58.710 57.471 1.239 RESID 45 (S): CB 65.040 65.040 63.502 1.538 RESID 45 (S): H 7.870 7.870 7.874 -0.004 RESID 46 (N): N 123.900 123.900 123.245 0.655 RESID 46 (N): HA 5.120 5.120 4.683 0.437 RESID 46 (N): C 176.300 176.300 175.180 1.120 RESID 46 (N): CA 52.690 52.690 53.748 -1.058 RESID 46 (N): CB 38.730 38.730 39.355 -0.625 RESID 46 (N): H 9.480 9.480 8.374 1.106 RESID 47 (I): N 115.240 115.240 115.908 -0.668 RESID 47 (I): HA 3.940 3.940 3.250 0.690 RESID 47 (I): C 176.000 176.000 177.221 -1.221 RESID 47 (I): CA 63.200 63.200 61.987 1.213 RESID 47 (I): CB 36.700 36.700 38.475 -1.775 RESID 47 (I): H 8.170 8.170 8.239 -0.069 RESID 48 (Q): N 123.200 123.200 121.216 1.984 RESID 48 (Q): HA 4.280 4.280 4.190 0.090 RESID 48 (Q): C 175.670 175.670 177.633 -1.963 RESID 48 (Q): CA 57.900 57.900 58.521 -0.621 RESID 48 (Q): CB 26.990 26.990 27.087 -0.097 RESID 48 (Q): H 8.850 8.850 8.793 0.057 RESID 49 (H): N 115.400 115.400 115.640 -0.240 RESID 49 (H): HA 4.570 4.570 4.456 0.114 RESID 49 (H): C 176.380 176.380 176.821 -0.441 RESID 49 (H): CA 58.750 58.750 58.798 -0.048 RESID 49 (H): CB 31.620 31.620 30.148 1.472 RESID 49 (H): H 7.400 7.400 8.264 -0.864 RESID 50 (F): N 109.800 109.800 113.279 -3.479 RESID 50 (F): HA 5.230 5.230 4.913 0.317 RESID 50 (F): C 173.800 173.800 174.352 -0.552 RESID 50 (F): CA 56.660 56.660 56.893 -0.233 RESID 50 (F): CB 41.000 41.000 39.634 1.366 RESID 50 (F): H 7.570 7.570 7.779 -0.209 RESID 51 (V): N 127.810 127.810 120.423 7.387 RESID 51 (V): HA 4.370 4.370 4.830 -0.460 RESID 51 (V): C 174.500 174.500 174.379 0.121 RESID 51 (V): CA 63.000 63.000 61.386 1.614 RESID 51 (V): CB 33.280 33.280 34.976 -1.696 RESID 51 (V): H 7.810 7.810 7.986 -0.176 RESID 52 (E): N 130.700 130.700 127.585 3.115 RESID 52 (E): HA 3.980 3.980 4.490 -0.510 RESID 52 (E): C 175.400 175.400 175.749 -0.349 RESID 52 (E): CA 58.100 58.100 57.268 0.832 RESID 52 (E): CB 31.580 31.580 32.153 -0.573 RESID 52 (E): H 9.380 9.380 8.872 0.508 RESID 53 (K): N 109.200 109.200 115.243 -6.043 RESID 53 (K): HA 4.800 4.800 5.159 -0.359 RESID 53 (K): C 172.300 172.300 174.569 -2.269 RESID 53 (K): CA 54.840 54.840 54.529 0.311 RESID 53 (K): CB 34.250 34.250 36.104 -1.854 RESID 53 (K): H 7.190 7.190 7.440 -0.250 RESID 54 (V): N 120.380 120.380 117.831 2.549 RESID 54 (V): HA 4.770 4.770 4.683 0.087 RESID 54 (V): C 173.600 173.600 173.890 -0.290 RESID 54 (V): CA 61.040 61.040 61.522 -0.482 RESID 54 (V): CB 34.700 34.700 36.735 -2.035 RESID 54 (V): H 8.450 8.450 8.365 0.085 RESID 55 (V): N 126.920 126.920 122.794 4.126 RESID 55 (V): HA 4.700 4.700 5.224 -0.524 RESID 55 (V): C 173.800 173.800 173.867 -0.067 RESID 55 (V): CA 60.870 60.870 60.721 0.149 RESID 55 (V): CB 34.100 34.100 36.957 -2.857 RESID 55 (V): H 9.260 9.260 9.044 0.216 RESID 56 (F): N 126.130 126.130 123.875 2.255 RESID 56 (F): HA 4.690 4.690 5.051 -0.361 RESID 56 (F): C 174.000 174.000 174.279 -0.279 RESID 56 (F): CA 56.580 56.580 56.624 -0.044 RESID 56 (F): CB 40.890 40.890 42.960 -2.070 RESID 56 (F): H 9.290 9.290 9.336 -0.046 RESID 57 (H): N 124.180 124.180 123.404 0.776 RESID 57 (H): HA 4.800 4.800 5.032 -0.232 RESID 57 (H): C 174.700 174.700 174.721 -0.021 RESID 57 (H): CA 55.320 55.320 55.041 0.279 RESID 57 (H): CB 30.100 30.100 29.208 0.892 RESID 57 (H): H 8.690 8.690 8.521 0.169 RESID 58 (L): N 122.050 122.050 122.611 -0.561 RESID 58 (L): HA 4.240 4.240 4.487 -0.247 RESID 58 (L): C 174.400 174.400 176.943 -2.543 RESID 58 (L): CA 55.410 55.410 54.681 0.729 RESID 58 (L): CB 41.160 41.160 42.550 -1.390 RESID 58 (L): H 9.050 9.050 8.341 0.709 RESID 59 (H): N 118.510 118.510 118.600 -0.090 RESID 59 (H): C 175.300 175.300 176.746 -1.446 RESID 59 (H): CA 59.110 59.110 55.559 3.551 RESID 59 (H): CB 30.930 30.930 31.119 -0.189 RESID 59 (H): H 5.160 5.160 7.786 -2.626 RESID 60 (E): N 122.190 122.190 124.460 -2.270 RESID 60 (E): HA 3.960 3.960 4.028 -0.068 RESID 60 (E): C 175.130 175.130 177.273 -2.143 RESID 60 (E): CA 59.010 59.010 59.235 -0.225 RESID 60 (E): CB 28.820 28.820 28.724 0.096 RESID 60 (E): H 7.960 7.960 8.546 -0.586 RESID 61 (S): N 116.940 116.940 112.879 4.061 RESID 61 (S): HA 4.200 4.200 4.301 -0.101 RESID 61 (S): CA 60.010 60.010 59.533 0.477 RESID 61 (S): CB 63.140 63.140 63.438 -0.298 RESID 61 (S): H 8.540 8.540 8.175 0.365 RESID 62 (F): N 123.700 123.700 122.334 1.366 RESID 62 (F): HA 4.550 4.550 4.432 0.118 RESID 62 (F): CA 57.940 57.940 56.396 1.544 RESID 62 (F): CB 38.400 38.400 38.627 -0.227 RESID 62 (F): H 8.640 8.640 7.876 0.764 RESID 63 (P): HA 4.410 4.410 4.459 -0.049 RESID 63 (P): C 176.400 176.400 176.332 0.068 RESID 63 (P): CA 62.600 62.600 63.348 -0.748 RESID 63 (P): CB 31.860 31.860 31.826 0.034 RESID 64 (R): N 116.840 116.840 121.268 -4.428 RESID 64 (R): HA 4.100 4.100 4.074 0.026 RESID 64 (R): CA 55.610 55.610 56.157 -0.547 RESID 64 (R): CB 28.830 28.830 28.826 0.003 RESID 64 (R): H 8.890 8.890 8.749 0.141 RESID 65 (P): HA 3.990 3.990 4.373 -0.383 RESID 65 (P): C 175.800 175.800 177.111 -1.311 RESID 65 (P): CA 65.810 65.810 64.177 1.633 RESID 65 (P): CB 31.880 31.880 31.951 -0.071 RESID 66 (K): N 119.035 119.035 119.801 -0.766 RESID 66 (K): HA 4.610 4.610 5.190 -0.580 RESID 66 (K): C 175.400 175.400 175.858 -0.458 RESID 66 (K): CA 55.453 55.453 55.119 0.334 RESID 66 (K): CB 31.730 31.730 32.198 -0.468 RESID 66 (K): H 7.630 7.630 7.849 -0.219 RESID 67 (R): N 127.394 127.394 127.149 0.245 RESID 67 (R): HA 4.740 4.740 4.643 0.097 RESID 67 (R): C 174.500 174.500 174.777 -0.277 RESID 67 (R): CA 52.800 52.800 52.523 0.277 RESID 67 (R): CB 29.714 29.714 31.736 -2.022 RESID 67 (R): H 8.855 8.855 8.630 0.225 RESID 68 (V): N 124.388 124.388 119.284 5.104 RESID 68 (V): HA 4.580 4.580 5.169 -0.589 RESID 68 (V): C 176.850 176.850 175.285 1.565 RESID 68 (V): CA 62.073 62.073 59.804 2.269 RESID 68 (V): CB 33.604 33.604 34.126 -0.521 RESID 68 (V): H 8.681 8.681 8.385 0.296 RESID 69 (C): N 127.080 127.080 126.025 1.055 RESID 69 (C): HA 5.070 5.070 4.771 0.299 RESID 69 (C): CA 58.346 58.346 57.773 0.573 RESID 69 (C): CB 30.770 30.770 29.857 0.913 RESID 69 (C): H 9.455 9.455 9.127 0.328 RESID 70 (K): N 125.480 125.480 123.584 1.896 RESID 70 (K): HA 4.490 4.490 4.501 -0.011 RESID 70 (K): C 174.300 174.300 175.401 -1.101 RESID 70 (K): CA 57.760 57.760 56.386 1.374 RESID 70 (K): CB 33.170 33.170 33.304 -0.134 RESID 70 (K): H 9.050 9.050 8.644 0.406 RESID 71 (D): N 116.940 116.940 119.203 -2.263 RESID 71 (D): HA 5.100 5.100 4.787 0.313 RESID 71 (D): CA 51.080 51.080 52.061 -0.981 RESID 71 (D): CB 43.380 43.380 41.836 1.544 RESID 71 (D): H 7.620 7.620 7.482 0.138 RESID 72 (P): HA 3.260 3.260 4.100 -0.840 RESID 72 (P): CA 60.650 60.650 62.931 -2.281 RESID 72 (P): CB 30.040 30.040 31.176 -1.136 RESID 73 (P): HA 4.100 4.100 4.126 -0.026 RESID 73 (P): C 174.700 174.700 175.932 -1.232 RESID 73 (P): CA 61.690 61.690 64.335 -2.645 RESID 73 (P): CB 34.040 34.040 31.332 2.708 RESID 74 (Y): N 125.400 125.400 125.298 0.102 RESID 74 (Y): HA 4.850 4.850 4.558 0.292 RESID 74 (Y): C 172.900 172.900 175.326 -2.426 RESID 74 (Y): CA 55.670 55.670 58.158 -2.488 RESID 74 (Y): CB 35.400 35.400 38.791 -3.391 RESID 74 (Y): H 8.960 8.960 8.249 0.711 RESID 75 (K): N 121.400 121.400 120.069 1.331 RESID 75 (K): HA 5.590 5.590 5.195 0.395 RESID 75 (K): C 173.800 173.800 174.070 -0.270 RESID 75 (K): CA 54.650 54.650 54.510 0.140 RESID 75 (K): CB 35.890 35.890 36.756 -0.866 RESID 75 (K): H 7.670 7.670 8.296 -0.626 RESID 76 (V): N 119.800 119.800 118.585 1.215 RESID 76 (V): HA 3.890 3.890 4.292 -0.402 RESID 76 (V): C 173.900 173.900 173.711 0.189 RESID 76 (V): CA 61.730 61.730 60.331 1.399 RESID 76 (V): CB 35.540 35.540 36.111 -0.571 RESID 76 (V): H 8.180 8.180 8.002 0.178 RESID 77 (E): N 126.190 126.190 126.510 -0.320 RESID 77 (E): HA 4.950 4.950 4.928 0.022 RESID 77 (E): C 174.700 174.700 175.421 -0.721 RESID 77 (E): CA 54.940 54.940 54.968 -0.028 RESID 77 (E): CB 31.550 31.550 30.831 0.720 RESID 77 (E): H 8.270 8.270 8.628 -0.358 RESID 78 (E): N 126.180 126.180 123.952 2.228 RESID 78 (E): HA 4.450 4.450 4.627 -0.177 RESID 78 (E): C 175.400 175.400 174.002 1.398 RESID 78 (E): CA 54.042 54.042 54.171 -0.129 RESID 78 (E): CB 37.100 37.100 34.031 3.069 RESID 78 (E): H 7.870 7.870 8.550 -0.680 RESID 79 (S): N 112.109 112.109 113.444 -1.335 RESID 79 (S): HA 5.560 5.560 5.455 0.105 RESID 79 (S): C 172.490 172.490 173.159 -0.669 RESID 79 (S): CA 57.754 57.754 56.581 1.173 RESID 79 (S): CB 65.861 65.861 65.355 0.506 RESID 79 (S): H 7.714 7.714 8.373 -0.659 RESID 80 (G): N 106.048 106.048 110.837 -4.789 RESID 80 (G): C 172.630 172.630 171.860 0.770 RESID 80 (G): CA 46.570 46.570 45.665 0.905 RESID 80 (G): H 8.828 8.828 9.000 -0.172 RESID 81 (Y): N 115.280 115.280 114.000 1.280 RESID 81 (Y): HA 5.680 5.680 5.291 0.389 RESID 81 (Y): C 174.100 174.100 174.128 -0.028 RESID 81 (Y): CA 55.500 55.500 57.021 -1.521 RESID 81 (Y): CB 41.340 41.340 39.398 1.942 RESID 81 (Y): H 8.770 8.770 8.121 0.649 RESID 82 (A): N 122.350 122.350 122.832 -0.482 RESID 82 (A): HA 4.400 4.400 4.569 -0.169 RESID 82 (A): CA 52.040 52.040 51.676 0.364 RESID 82 (A): CB 22.400 22.400 21.186 1.214 RESID 82 (A): H 7.160 7.160 7.410 -0.250 RESID 83 (G): N 107.100 107.100 106.380 0.720 RESID 83 (G): C 172.500 172.500 173.483 -0.983 RESID 83 (G): CA 44.610 44.610 44.045 0.565 RESID 83 (G): H 8.220 8.220 8.208 0.012 RESID 84 (F): N 111.660 111.660 115.522 -3.862 RESID 84 (F): HA 4.690 4.690 4.529 0.161 RESID 84 (F): C 172.460 172.460 172.976 -0.516 RESID 84 (F): CA 56.500 56.500 56.315 0.185 RESID 84 (F): CB 38.580 38.580 39.521 -0.941 RESID 84 (F): H 7.700 7.700 8.232 -0.532 RESID 85 (I): N 117.810 117.810 121.322 -3.512 RESID 85 (I): HA 4.310 4.310 4.072 0.238 RESID 85 (I): CA 59.340 59.340 60.980 -1.640 RESID 85 (I): CB 35.260 35.260 36.899 -1.639 RESID 85 (I): H 8.340 8.340 8.293 0.047 RESID 86 (L): N 108.130 108.130 129.242 -21.112 RESID 86 (L): HA 4.980 4.980 5.050 -0.070 RESID 86 (L): CA 53.200 53.200 50.999 2.201 RESID 86 (L): CB 45.300 45.300 45.227 0.073 RESID 86 (L): H 9.900 9.900 8.671 1.229 RESID 87 (P): HA 5.100 5.100 4.508 0.592 RESID 87 (P): C 175.340 175.340 175.712 -0.372 RESID 87 (P): CA 63.110 63.110 62.712 0.399 RESID 87 (P): CB 31.560 31.560 30.650 0.910 RESID 88 (I): N 126.000 126.000 126.187 -0.187 RESID 88 (I): HA 4.790 4.790 4.285 0.505 RESID 88 (I): C 176.100 176.100 175.216 0.884 RESID 88 (I): CA 60.560 60.560 60.485 0.075 RESID 88 (I): CB 42.000 42.000 39.994 2.006 RESID 88 (I): H 9.380 9.380 8.408 0.972 RESID 89 (E): N 123.900 123.900 124.995 -1.095 RESID 89 (E): HA 5.200 5.200 5.317 -0.117 RESID 89 (E): C 173.800 173.800 175.592 -1.792 RESID 89 (E): CA 53.970 53.970 54.340 -0.370 RESID 89 (E): CB 34.380 34.380 33.578 0.802 RESID 89 (E): H 9.320 9.320 8.973 0.347 RESID 90 (V): N 123.980 123.980 123.267 0.713 RESID 90 (V): HA 4.160 4.160 4.176 -0.016 RESID 90 (V): C 174.800 174.800 174.527 0.273 RESID 90 (V): CA 61.990 61.990 61.110 0.880 RESID 90 (V): CB 32.490 32.490 33.273 -0.783 RESID 90 (V): H 8.630 8.630 8.625 0.005 RESID 91 (Y): N 124.230 124.230 126.448 -2.218 RESID 91 (Y): HA 4.660 4.660 4.687 -0.027 RESID 91 (Y): C 176.800 176.800 175.541 1.259 RESID 91 (Y): CA 56.700 56.700 56.874 -0.174 RESID 91 (Y): CB 40.240 40.240 38.957 1.283 RESID 91 (Y): H 8.640 8.640 9.157 -0.517 RESID 92 (F): N 121.200 121.200 122.351 -1.151 RESID 92 (F): HA 5.660 5.660 5.187 0.473 RESID 92 (F): CA 56.510 56.510 55.275 1.235 RESID 92 (F): CB 42.700 42.700 41.719 0.981 RESID 92 (F): H 8.750 8.750 8.787 -0.037 RESID 93 (K): N 123.450 123.450 122.833 0.617 RESID 93 (K): HA 4.600 4.600 4.572 0.028 RESID 93 (K): C 174.200 174.200 175.179 -0.979 RESID 93 (K): CA 55.180 55.180 56.072 -0.892 RESID 93 (K): CB 31.680 31.680 32.150 -0.470 RESID 93 (K): H 8.560 8.560 8.930 -0.370 RESID 94 (N): N 118.800 118.800 121.703 -2.903 RESID 94 (N): HA 4.440 4.440 4.770 -0.330 RESID 94 (N): CA 51.210 51.210 52.232 -1.022 RESID 94 (N): CB 39.800 39.800 39.853 -0.054 RESID 94 (N): H 7.820 7.820 7.942 -0.122 RESID 95 (K): HA 4.330 4.330 4.326 0.004 RESID 95 (K): C 175.800 175.800 176.004 -0.204 RESID 95 (K): CA 56.210 56.210 56.295 -0.085 RESID 95 (K): CB 33.010 33.010 33.165 -0.155 RESID 96 (E): N 118.330 118.330 120.497 -2.167 RESID 96 (E): HA 4.510 4.510 4.294 0.216 RESID 96 (E): C 173.200 173.200 175.572 -2.372 RESID 96 (E): CA 54.100 54.100 55.343 -1.243 RESID 96 (E): CB 31.470 31.470 29.121 2.349 RESID 96 (E): H 7.120 7.120 7.626 -0.506 RESID 97 (E): N 115.630 115.630 119.815 -4.185 RESID 97 (E): HA 4.430 4.430 4.169 0.261 RESID 97 (E): CA 54.860 54.860 55.950 -1.090 RESID 97 (E): CB 29.270 29.270 28.408 0.862 RESID 97 (E): H 8.060 8.060 8.307 -0.247 RESID 98 (P): HA 5.000 5.000 4.195 0.805 RESID 98 (P): C 175.900 175.900 176.817 -0.917 RESID 98 (P): CA 62.160 62.160 64.001 -1.841 RESID 98 (P): CB 34.000 34.000 31.727 2.273 RESID 99 (R): N 122.800 122.800 119.806 2.994 RESID 99 (R): HA 4.630 4.630 4.470 0.160 RESID 99 (R): C 175.800 175.800 175.792 0.008 RESID 99 (R): CA 56.490 56.490 56.437 0.053 RESID 99 (R): CB 30.410 30.410 30.680 -0.271 RESID 99 (R): H 8.602 8.602 8.591 0.011 RESID 100 (K): N 113.220 113.220 116.237 -3.017 RESID 100 (K): HA 4.940 4.940 4.835 0.105 RESID 100 (K): C 174.100 174.100 174.325 -0.225 RESID 100 (K): CA 53.910 53.910 54.228 -0.318 RESID 100 (K): CB 34.720 34.720 35.742 -1.022 RESID 100 (K): H 7.650 7.650 7.328 0.322 RESID 101 (V): N 116.230 116.230 120.180 -3.950 RESID 101 (V): HA 4.270 4.270 4.274 -0.003 RESID 101 (V): C 171.600 171.600 173.442 -1.842 RESID 101 (V): CA 60.260 60.260 59.577 0.683 RESID 101 (V): CB 35.180 35.180 35.249 -0.069 RESID 101 (V): H 8.120 8.120 8.421 -0.301 RESID 102 (R): N 124.980 124.980 127.880 -2.900 RESID 102 (R): HA 5.160 5.160 4.998 0.162 RESID 102 (R): C 174.340 174.340 175.186 -0.846 RESID 102 (R): CA 53.750 53.750 54.467 -0.717 RESID 102 (R): CB 33.350 33.350 31.754 1.596 RESID 102 (R): H 7.930 7.930 8.365 -0.435 RESID 103 (F): N 124.590 124.590 126.771 -2.181 RESID 103 (F): HA 4.792 4.792 4.779 0.013 RESID 103 (F): C 174.280 174.280 175.260 -0.980 RESID 103 (F): CA 55.980 55.980 54.246 1.734 RESID 103 (F): CB 42.250 42.250 39.785 2.465 RESID 103 (F): H 9.390 9.390 9.100 0.290 RESID 104 (D): N 124.700 124.700 124.624 0.076 RESID 104 (D): HA 4.799 4.799 4.547 0.252 RESID 104 (D): C 174.500 174.500 175.285 -0.785 RESID 104 (D): CA 54.390 54.390 53.800 0.590 RESID 104 (D): CB 40.230 40.230 39.196 1.034 RESID 104 (D): H 9.010 9.010 8.868 0.142 RESID 105 (Y): N 129.840 129.840 123.632 6.208 RESID 105 (Y): HA 4.100 4.100 4.458 -0.358 RESID 105 (Y): C 173.100 173.100 173.804 -0.704 RESID 105 (Y): CA 58.680 58.680 57.691 0.989 RESID 105 (Y): CB 41.850 41.850 40.961 0.889 RESID 105 (Y): H 8.140 8.140 8.097 0.043 RESID 106 (D): N 126.800 126.800 128.008 -1.208 RESID 106 (D): HA 4.220 4.220 4.352 -0.132 RESID 106 (D): C 172.900 172.900 174.524 -1.624 RESID 106 (D): CA 53.510 53.510 53.566 -0.056 RESID 106 (D): CB 39.500 39.500 41.000 -1.500 RESID 106 (D): H 7.730 7.730 8.335 -0.605 RESID 107 (L): N 132.150 132.150 128.103 4.047 RESID 107 (L): HA 2.840 2.840 3.371 -0.531 RESID 107 (L): C 172.100 172.100 174.637 -2.537 RESID 107 (L): CA 53.700 53.700 53.920 -0.220 RESID 107 (L): CB 39.240 39.240 40.787 -1.547 RESID 107 (L): H 7.770 7.770 7.549 0.221 RESID 108 (F): N 118.960 118.960 121.776 -2.816 RESID 108 (F): HA 4.690 4.690 4.903 -0.213 RESID 108 (F): C 174.300 174.300 173.579 0.721 RESID 108 (F): CA 54.690 54.690 55.161 -0.471 RESID 108 (F): CB 40.290 40.290 41.038 -0.748 RESID 108 (F): H 6.060 6.060 7.126 -1.066 RESID 109 (L): N 118.900 118.900 121.755 -2.855 RESID 109 (L): HA 4.400 4.400 4.704 -0.304 RESID 109 (L): CA 52.160 52.160 53.193 -1.033 RESID 109 (L): CB 43.080 43.080 44.589 -1.509 RESID 109 (L): H 8.388 8.388 8.309 0.079 RESID 111 (L): HA 4.440 4.440 4.200 0.240 RESID 111 (L): C 177.300 177.300 176.809 0.491 RESID 111 (L): CA 54.220 54.220 55.037 -0.817 RESID 111 (L): CB 43.870 43.870 42.341 1.529 RESID 112 (E): N 120.660 120.660 122.953 -2.293 RESID 112 (E): HA 4.170 4.170 4.051 0.119 RESID 112 (E): CA 58.460 58.460 58.666 -0.206 RESID 112 (E): CB 29.690 29.690 30.135 -0.445 RESID 112 (E): H 8.780 8.780 8.669 0.111 RESID 113 (G): C 173.900 173.900 174.012 -0.112 RESID 113 (G): CA 44.950 44.950 45.619 -0.669 RESID 114 (H): N 120.890 120.890 116.867 4.023 RESID 114 (H): HA 4.906 4.906 5.135 -0.229 RESID 114 (H): CA 54.770 54.770 53.137 1.633 RESID 114 (H): CB 30.590 30.590 29.770 0.820 RESID 114 (H): H 7.934 7.934 7.664 0.270 RESID 115 (P): HA 4.800 4.800 5.377 -0.577 RESID 115 (P): CA 62.090 62.090 60.618 1.472 RESID 115 (P): CB 30.680 30.680 32.737 -2.057 RESID 116 (P): C 176.600 176.600 175.689 0.911 RESID 116 (P): CB 32.300 32.300 32.069 0.231 RESID 117 (V): N 127.480 127.480 126.745 0.735 RESID 117 (V): HA 3.790 3.790 4.334 -0.544 RESID 117 (V): CA 62.700 62.700 61.901 0.799 RESID 117 (V): CB 33.200 33.200 33.429 -0.229 RESID 117 (V): H 8.890 8.890 7.981 0.909 RESID 118 (N): HA 4.990 4.990 5.086 -0.096 RESID 118 (N): C 172.700 172.700 173.674 -0.974 RESID 118 (N): CA 53.360 53.360 53.391 -0.031 RESID 118 (N): CB 39.200 39.200 40.055 -0.855 RESID 119 (H): N 124.930 124.930 125.978 -1.048 RESID 119 (H): HA 4.820 4.820 5.119 -0.299 RESID 119 (H): C 173.500 173.500 172.945 0.555 RESID 119 (H): CA 56.970 56.970 54.929 2.041 RESID 119 (H): CB 34.670 34.670 34.064 0.606 RESID 119 (H): H 8.790 8.790 9.111 -0.321 RESID 120 (L): N 128.280 128.280 124.140 4.140 RESID 120 (L): HA 4.950 4.950 5.128 -0.178 RESID 120 (L): C 174.030 174.030 175.112 -1.082 RESID 120 (L): CA 54.440 54.440 53.465 0.975 RESID 120 (L): CB 46.600 46.600 46.432 0.168 RESID 120 (L): H 7.460 7.460 8.377 -0.917 RESID 121 (R): N 128.060 128.060 121.629 6.431 RESID 121 (R): HA 4.640 4.640 4.691 -0.051 RESID 121 (R): C 173.400 173.400 173.466 -0.066 RESID 121 (R): CA 54.360 54.360 54.743 -0.383 RESID 121 (R): CB 34.260 34.260 32.224 2.036 RESID 121 (R): H 9.860 9.860 9.000 0.860 RESID 122 (C): N 125.290 125.290 120.079 5.211 RESID 122 (C): HA 5.020 5.020 5.197 -0.177 RESID 122 (C): C 174.600 174.600 174.177 0.423 RESID 122 (C): CA 58.290 58.290 56.729 1.561 RESID 122 (C): CB 28.030 28.030 30.887 -2.857 RESID 122 (C): H 8.835 8.835 8.554 0.281 RESID 123 (E): N 125.920 125.920 123.744 2.176 RESID 123 (E): HA 4.680 4.680 4.472 0.208 RESID 123 (E): C 174.500 174.500 175.013 -0.513 RESID 123 (E): CA 54.420 54.420 54.941 -0.521 RESID 123 (E): CB 32.583 32.583 32.749 -0.166 RESID 123 (E): H 8.970 8.970 9.037 -0.067 RESID 124 (K): N 121.837 121.837 123.191 -1.354 RESID 124 (K): HA 4.960 4.960 5.104 -0.144 RESID 124 (K): C 175.700 175.700 175.584 0.116 RESID 124 (K): CA 55.357 55.357 54.984 0.373 RESID 124 (K): CB 34.189 34.189 34.849 -0.660 RESID 124 (K): H 8.652 8.652 8.473 0.179 RESID 125 (L): N 127.000 127.000 129.045 -2.045 RESID 125 (L): HA 4.650 4.650 4.568 0.082 RESID 125 (L): C 175.110 175.110 175.274 -0.164 RESID 125 (L): CA 53.854 53.854 53.870 -0.016 RESID 125 (L): CB 44.267 44.267 43.361 0.906 RESID 125 (L): H 9.175 9.175 9.255 -0.080 RESID 126 (T): N 117.779 117.779 120.028 -2.249 RESID 126 (T): HA 4.650 4.650 4.473 0.177 RESID 126 (T): C 173.200 173.200 173.553 -0.353 RESID 126 (T): CA 62.036 62.036 61.624 0.412 RESID 126 (T): CB 70.284 70.284 68.895 1.389 RESID 126 (T): H 8.331 8.331 8.411 -0.080 RESID 127 (F): N 126.576 126.576 127.328 -0.752 RESID 127 (F): HA 4.590 4.590 4.619 -0.029 RESID 127 (F): C 174.860 174.860 174.751 0.109 RESID 127 (F): CA 56.864 56.864 56.864 -0.000 RESID 127 (F): CB 39.000 39.000 39.425 -0.425 RESID 127 (F): H 9.051 9.051 8.977 0.074 RESID 128 (N): N 123.040 123.040 124.264 -1.224 RESID 128 (N): HA 4.620 4.620 4.643 -0.023 RESID 128 (N): CA 54.480 54.480 54.248 0.232 RESID 128 (N): CB 39.460 39.460 38.831 0.629 RESID 128 (N): H 8.880 8.880 8.745 0.135 RESID 129 (N): HA 4.760 4.760 4.539 0.221 RESID 129 (N): CA 52.900 52.900 53.410 -0.510 RESID 129 (N): CB 38.730 38.730 37.458 1.272 RESID 130 (P): HA 4.790 4.790 4.638 0.152 RESID 130 (P): C 177.470 177.470 177.177 0.293 RESID 130 (P): CA 62.574 62.574 62.435 0.139 RESID 130 (P): CB 32.310 32.310 32.926 -0.616 RESID 131 (T): N 113.400 113.400 115.232 -1.832 RESID 131 (T): HA 4.300 4.300 4.167 0.133 RESID 131 (T): C 175.200 175.200 176.079 -0.879 RESID 131 (T): CA 62.200 62.200 61.884 0.316 RESID 131 (T): CB 70.600 70.600 70.356 0.244 RESID 131 (T): H 8.950 8.950 8.337 0.613 RESID 132 (E): N 122.199 122.199 124.047 -1.848 RESID 132 (E): HA 4.010 4.010 4.025 -0.015 RESID 132 (E): C 178.700 178.700 178.431 0.269 RESID 132 (E): CA 60.294 60.294 60.252 0.042 RESID 132 (E): CB 29.161 29.161 29.661 -0.500 RESID 132 (E): H 8.932 8.932 9.011 -0.079 RESID 133 (D): N 116.324 116.324 120.198 -3.874 RESID 133 (D): HA 4.330 4.330 4.399 -0.069 RESID 133 (D): C 177.800 177.800 178.681 -0.881 RESID 133 (D): CA 57.546 57.546 58.090 -0.543 RESID 133 (D): CB 41.823 41.823 40.548 1.275 RESID 133 (D): H 8.490 8.490 8.056 0.434 RESID 134 (F): N 119.914 119.914 120.604 -0.690 RESID 134 (F): HA 4.610 4.610 4.279 0.331 RESID 134 (F): C 177.300 177.300 177.583 -0.283 RESID 134 (F): CA 59.538 59.538 59.586 -0.048 RESID 134 (F): CB 39.200 39.200 38.910 0.290 RESID 134 (F): H 7.787 7.787 8.028 -0.241 RESID 135 (R): N 119.794 119.794 120.233 -0.439 RESID 135 (R): HA 3.350 3.350 3.600 -0.250 RESID 135 (R): C 177.370 177.370 178.356 -0.986 RESID 135 (R): CA 60.376 60.376 59.780 0.596 RESID 135 (R): CB 30.396 30.396 29.984 0.412 RESID 135 (R): H 9.087 9.087 8.749 0.338 RESID 136 (R): N 114.554 114.554 118.665 -4.111 RESID 136 (R): HA 3.820 3.820 3.873 -0.053 RESID 136 (R): C 178.950 178.950 178.823 0.127 RESID 136 (R): CA 59.800 59.800 59.995 -0.195 RESID 136 (R): CB 30.217 30.217 30.171 0.046 RESID 136 (R): H 7.747 7.747 8.407 -0.660 RESID 137 (K): N 118.298 118.298 119.024 -0.726 RESID 137 (K): HA 3.900 3.900 4.017 -0.117 RESID 137 (K): C 177.980 177.980 179.051 -1.071 RESID 137 (K): CA 60.395 60.395 59.620 0.775 RESID 137 (K): CB 32.447 32.447 32.477 -0.030 RESID 137 (K): H 7.154 7.154 7.529 -0.375 RESID 138 (L): N 117.159 117.159 118.757 -1.598 RESID 138 (L): HA 3.420 3.420 3.746 -0.326 RESID 138 (L): C 179.100 179.100 178.368 0.732 RESID 138 (L): CA 57.231 57.231 57.138 0.093 RESID 138 (L): CB 42.328 42.328 41.424 0.904 RESID 138 (L): H 7.709 7.709 7.794 -0.085 RESID 139 (L): N 115.158 115.158 117.359 -2.201 RESID 139 (L): HA 4.150 4.150 4.098 0.052 RESID 139 (L): C 177.600 177.600 178.659 -1.059 RESID 139 (L): CA 55.529 55.529 56.714 -1.185 RESID 139 (L): CB 41.744 41.744 41.894 -0.150 RESID 139 (L): H 7.507 7.507 7.716 -0.209 RESID 140 (K): N 120.256 120.256 118.296 1.960 RESID 140 (K): HA 4.110 4.110 3.981 0.129 RESID 140 (K): C 175.800 175.800 177.126 -1.326 RESID 140 (K): CA 57.052 57.052 57.779 -0.727 RESID 140 (K): CB 32.646 32.646 32.327 0.319 RESID 140 (K): H 7.304 7.304 7.553 -0.249 N HA C CA CB H RESID 5 (A): 4.875 0.432 ----- -1.293 2.345 -0.155 RESID 6 (S): ----- -0.076 ----- 0.198 0.068 ----- RESID 7 (S): ----- 0.023 ----- -0.361 -0.011 ----- RESID 8 (C): ----- -0.262 -0.371 1.011 -2.318 ----- RESID 9 (A): 0.740 0.140 0.530 0.068 1.909 -0.301 RESID 10 (V): -5.514 0.137 -0.990 -0.058 2.417 -0.137 RESID 11 (Q): -0.593 0.086 0.367 0.620 1.414 0.079 RESID 12 (V): -0.150 0.229 -0.531 0.588 1.105 0.198 RESID 13 (K): -3.382 -0.067 -0.332 0.621 1.334 -0.296 RESID 14 (L): -7.295 -0.363 0.189 -0.107 0.828 -0.140 RESID 15 (E): -1.260 0.081 -0.789 0.805 -1.375 -0.122 RESID 16 (L): -1.532 0.711 -0.648 0.138 2.788 0.005 RESID 17 (G): -1.507 ----- -1.163 2.427 ----- -0.604 RESID 18 (H): -10.003 -0.206 -0.361 0.016 0.807 -0.872 RESID 19 (R): -3.362 0.208 1.620 -0.476 -0.615 -0.009 RESID 20 (A): -1.789 0.004 0.759 1.243 0.712 -0.453 RESID 21 (Q): 0.593 0.276 ----- 0.146 -0.310 0.099 RESID 22 (V): ----- -0.839 1.180 3.101 -2.270 ----- RESID 23 (R): 1.001 -0.450 ----- 1.341 1.358 0.345 RESID 24 (K): ----- -0.042 0.655 0.536 -0.521 ----- RESID 25 (K): -2.631 0.134 ----- 0.146 1.434 0.171 RESID 26 (P): ----- 0.201 0.531 -0.037 -0.176 ----- RESID 27 (T): -3.192 0.318 0.372 0.163 1.508 0.235 RESID 28 (V): -1.396 0.081 0.880 0.064 -0.238 0.385 RESID 29 (E): -1.939 -0.191 0.309 1.878 -1.092 -0.051 RESID 30 (G): -1.588 ----- 1.172 -0.661 ----- 0.354 RESID 31 (F): 0.488 -0.193 0.411 1.443 -3.858 0.172 RESID 32 (T): -3.869 -0.098 0.842 -0.139 0.362 -1.375 RESID 33 (H): -0.054 0.270 0.283 0.159 3.468 0.320 RESID 34 (D): -4.876 -0.100 0.010 -0.789 -0.310 -0.161 RESID 35 (W): -1.777 0.177 1.492 0.128 1.922 0.370 RESID 36 (M): -1.028 -0.198 -0.593 0.531 -1.619 0.021 RESID 37 (V): 4.841 -0.065 -2.280 -1.376 1.294 0.437 RESID 38 (F): -0.270 -0.001 -0.892 0.510 0.458 -0.571 RESID 39 (V): -2.583 -0.483 -0.351 1.819 1.132 -0.705 RESID 40 (R): 1.624 0.229 -0.626 -1.259 1.498 1.391 RESID 41 (G): 0.846 ----- ----- 1.143 ----- 0.221 RESID 42 (P): ----- -0.078 0.478 0.677 -0.753 ----- RESID 43 (E): -1.256 -0.155 -0.182 -0.601 -0.448 0.326 RESID 44 (H): -1.721 0.042 -0.142 0.163 -0.695 -0.163 RESID 45 (S): -1.292 -0.200 -0.885 1.239 1.538 -0.004 RESID 46 (N): 0.655 0.437 1.120 -1.058 -0.625 1.106 RESID 47 (I): -0.668 0.690 -1.221 1.213 -1.775 -0.069 RESID 48 (Q): 1.984 0.090 -1.963 -0.621 -0.097 0.057 RESID 49 (H): -0.240 0.114 -0.441 -0.048 1.472 -0.864 RESID 50 (F): -3.479 0.317 -0.552 -0.233 1.366 -0.209 RESID 51 (V): 7.387 -0.460 0.121 1.614 -1.696 -0.176 RESID 52 (E): 3.115 -0.510 -0.349 0.832 -0.573 0.508 RESID 53 (K): -6.043 -0.359 -2.269 0.311 -1.854 -0.250 RESID 54 (V): 2.549 0.087 -0.290 -0.482 -2.035 0.085 RESID 55 (V): 4.126 -0.524 -0.067 0.149 -2.857 0.216 RESID 56 (F): 2.255 -0.361 -0.279 -0.044 -2.070 -0.046 RESID 57 (H): 0.776 -0.232 -0.021 0.279 0.892 0.169 RESID 58 (L): -0.561 -0.247 -2.543 0.729 -1.390 0.709 RESID 59 (H): -0.090 ----- -1.446 3.551 -0.189 -2.626 RESID 60 (E): -2.270 -0.068 -2.143 -0.225 0.096 -0.586 RESID 61 (S): 4.061 -0.101 ----- 0.477 -0.298 0.365 RESID 62 (F): 1.366 0.118 ----- 1.544 -0.227 0.764 RESID 63 (P): ----- -0.049 0.068 -0.748 0.034 ----- RESID 64 (R): -4.428 0.026 ----- -0.547 0.003 0.141 RESID 65 (P): ----- -0.383 -1.311 1.633 -0.071 ----- RESID 66 (K): -0.766 -0.580 -0.458 0.334 -0.468 -0.219 RESID 67 (R): 0.245 0.097 -0.277 0.277 -2.022 0.225 RESID 68 (V): 5.104 -0.589 1.565 2.269 -0.521 0.296 RESID 69 (C): 1.055 0.299 ----- 0.573 0.913 0.328 RESID 70 (K): 1.896 -0.011 -1.101 1.374 -0.134 0.406 RESID 71 (D): -2.263 0.313 ----- -0.981 1.544 0.138 RESID 72 (P): ----- -0.840 ----- -2.281 -1.136 ----- RESID 73 (P): ----- -0.026 -1.232 -2.645 2.708 ----- RESID 74 (Y): 0.102 0.292 -2.426 -2.488 -3.391 0.711 RESID 75 (K): 1.331 0.395 -0.270 0.140 -0.866 -0.626 RESID 76 (V): 1.215 -0.402 0.189 1.399 -0.571 0.178 RESID 77 (E): -0.320 0.022 -0.721 -0.028 0.720 -0.358 RESID 78 (E): 2.228 -0.177 1.398 -0.129 3.069 -0.680 RESID 79 (S): -1.335 0.105 -0.669 1.173 0.506 -0.659 RESID 80 (G): -4.789 ----- 0.770 0.905 ----- -0.172 RESID 81 (Y): 1.280 0.389 -0.028 -1.521 1.942 0.649 RESID 82 (A): -0.482 -0.169 ----- 0.364 1.214 -0.250 RESID 83 (G): 0.720 ----- -0.983 0.565 ----- 0.012 RESID 84 (F): -3.862 0.161 -0.516 0.185 -0.941 -0.532 RESID 85 (I): -3.512 0.238 ----- -1.640 -1.639 0.047 RESID 86 (L): -21.112 -0.070 ----- 2.201 0.073 1.229 RESID 87 (P): ----- 0.592 -0.372 0.399 0.910 ----- RESID 88 (I): -0.187 0.505 0.884 0.075 2.006 0.972 RESID 89 (E): -1.095 -0.117 -1.792 -0.370 0.802 0.347 RESID 90 (V): 0.713 -0.016 0.273 0.880 -0.783 0.005 RESID 91 (Y): -2.218 -0.027 1.259 -0.174 1.283 -0.517 RESID 92 (F): -1.151 0.473 ----- 1.235 0.981 -0.037 RESID 93 (K): 0.617 0.028 -0.979 -0.892 -0.470 -0.370 RESID 94 (N): -2.903 -0.330 ----- -1.022 -0.054 -0.122 RESID 95 (K): ----- 0.004 -0.204 -0.085 -0.155 ----- RESID 96 (E): -2.167 0.216 -2.372 -1.243 2.349 -0.506 RESID 97 (E): -4.185 0.261 ----- -1.090 0.862 -0.247 RESID 98 (P): ----- 0.805 -0.917 -1.841 2.273 ----- RESID 99 (R): 2.994 0.160 0.008 0.053 -0.271 0.011 RESID 100 (K): -3.017 0.105 -0.225 -0.318 -1.022 0.322 RESID 101 (V): -3.950 -0.003 -1.842 0.683 -0.069 -0.301 RESID 102 (R): -2.900 0.162 -0.846 -0.717 1.596 -0.435 RESID 103 (F): -2.181 0.013 -0.980 1.734 2.465 0.290 RESID 104 (D): 0.076 0.252 -0.785 0.590 1.034 0.142 RESID 105 (Y): 6.208 -0.358 -0.704 0.989 0.889 0.043 RESID 106 (D): -1.208 -0.132 -1.624 -0.056 -1.500 -0.605 RESID 107 (L): 4.047 -0.531 -2.537 -0.220 -1.547 0.221 RESID 108 (F): -2.816 -0.213 0.721 -0.471 -0.748 -1.066 RESID 109 (L): -2.855 -0.304 ----- -1.033 -1.509 0.079 RESID 111 (L): ----- 0.240 0.491 -0.817 1.529 ----- RESID 112 (E): -2.293 0.119 ----- -0.206 -0.445 0.111 RESID 113 (G): ----- ----- -0.112 -0.669 ----- ----- RESID 114 (H): 4.023 -0.229 ----- 1.633 0.820 0.270 RESID 115 (P): ----- -0.577 ----- 1.472 -2.057 ----- RESID 116 (P): ----- ----- 0.911 ----- 0.231 ----- RESID 117 (V): 0.735 -0.544 ----- 0.799 -0.229 0.909 RESID 118 (N): ----- -0.096 -0.974 -0.031 -0.855 ----- RESID 119 (H): -1.048 -0.299 0.555 2.041 0.606 -0.321 RESID 120 (L): 4.140 -0.178 -1.082 0.975 0.168 -0.917 RESID 121 (R): 6.431 -0.051 -0.066 -0.383 2.036 0.860 RESID 122 (C): 5.211 -0.177 0.423 1.561 -2.857 0.281 RESID 123 (E): 2.176 0.208 -0.513 -0.521 -0.166 -0.067 RESID 124 (K): -1.354 -0.144 0.116 0.373 -0.660 0.179 RESID 125 (L): -2.045 0.082 -0.164 -0.016 0.906 -0.080 RESID 126 (T): -2.249 0.177 -0.353 0.412 1.389 -0.080 RESID 127 (F): -0.752 -0.029 0.109 -0.000 -0.425 0.074 RESID 128 (N): -1.224 -0.023 ----- 0.232 0.629 0.135 RESID 129 (N): ----- 0.221 ----- -0.510 1.272 ----- RESID 130 (P): ----- 0.152 0.293 0.139 -0.616 ----- RESID 131 (T): -1.832 0.133 -0.879 0.316 0.244 0.613 RESID 132 (E): -1.848 -0.015 0.269 0.042 -0.500 -0.079 RESID 133 (D): -3.874 -0.069 -0.881 -0.543 1.275 0.434 RESID 134 (F): -0.690 0.331 -0.283 -0.048 0.290 -0.241 RESID 135 (R): -0.439 -0.250 -0.986 0.596 0.412 0.338 RESID 136 (R): -4.111 -0.053 0.127 -0.195 0.046 -0.660 RESID 137 (K): -0.726 -0.117 -1.071 0.775 -0.030 -0.375 RESID 138 (L): -1.598 -0.326 0.732 0.093 0.904 -0.085 RESID 139 (L): -2.201 0.052 -1.059 -1.185 -0.150 -0.209 RESID 140 (K): 1.960 0.129 -1.326 -0.727 0.319 -0.249 DATA CS_STAT_INFO N RMS: 3.531 ppm Count: 114 Average Difference: 0.749 +/- 3.466 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 139 Average Difference: 0.027 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 110 Average Difference: 0.342 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 135 Average Difference: -0.192 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 130 Average Difference: -0.133 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 114 Average Difference: 0.017 +/- 0.525 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.262 0.538 RESID 4 (M): CA 55.350 55.350 55.075 0.275 RESID 4 (M): CB 32.880 32.880 32.350 0.530 RESID 5 (A): N 125.230 125.230 126.532 -1.302 RESID 5 (A): HA 4.350 4.350 3.970 0.380 RESID 5 (A): CA 52.430 52.430 52.235 0.195 RESID 5 (A): CB 19.370 19.370 18.133 1.237 RESID 5 (A): H 8.320 8.320 8.494 -0.174 RESID 6 (S): HA 4.490 4.490 4.500 -0.010 RESID 6 (S): CA 58.200 58.200 58.167 0.033 RESID 6 (S): CB 63.700 63.700 63.588 0.112 RESID 7 (S): HA 4.530 4.530 4.448 0.082 RESID 7 (S): CA 58.200 58.200 58.799 -0.599 RESID 7 (S): CB 63.700 63.700 63.559 0.141 RESID 8 (C): HA 4.610 4.610 4.673 -0.063 RESID 8 (C): C 173.500 173.500 173.549 -0.049 RESID 8 (C): CA 58.340 58.340 56.733 1.607 RESID 8 (C): CB 28.490 28.490 31.111 -2.621 RESID 9 (A): N 124.700 124.700 123.676 1.024 RESID 9 (A): HA 4.790 4.790 4.736 0.054 RESID 9 (A): C 177.400 177.400 177.048 0.352 RESID 9 (A): CA 52.070 52.070 51.740 0.329 RESID 9 (A): CB 20.629 20.629 19.143 1.486 RESID 9 (A): H 7.960 7.960 8.344 -0.384 RESID 10 (V): N 120.124 120.124 125.139 -5.015 RESID 10 (V): HA 4.290 4.290 4.059 0.231 RESID 10 (V): C 173.900 173.900 175.165 -1.265 RESID 10 (V): CA 61.550 61.550 61.784 -0.234 RESID 10 (V): CB 34.900 34.900 32.122 2.778 RESID 10 (V): H 8.424 8.424 8.412 0.012 RESID 11 (Q): N 125.818 125.818 127.042 -1.224 RESID 11 (Q): HA 5.560 5.560 5.456 0.104 RESID 11 (Q): C 175.400 175.400 175.298 0.102 RESID 11 (Q): CA 54.123 54.123 54.679 -0.556 RESID 11 (Q): CB 32.029 32.029 30.328 1.700 RESID 11 (Q): H 8.636 8.636 8.537 0.099 RESID 12 (V): N 119.106 119.106 119.305 -0.199 RESID 12 (V): HA 4.630 4.630 4.392 0.238 RESID 12 (V): C 173.800 173.800 174.718 -0.918 RESID 12 (V): CA 59.800 59.800 59.244 0.556 RESID 12 (V): CB 35.711 35.711 33.851 1.860 RESID 12 (V): H 8.827 8.827 8.848 -0.021 RESID 13 (K): N 121.700 121.700 125.338 -3.638 RESID 13 (K): HA 5.200 5.200 5.347 -0.147 RESID 13 (K): C 175.030 175.030 175.942 -0.912 RESID 13 (K): CA 55.430 55.430 55.026 0.404 RESID 13 (K): CB 35.920 35.920 34.169 1.750 RESID 13 (K): H 8.234 8.234 8.544 -0.310 RESID 14 (L): N 119.100 119.100 124.737 -5.637 RESID 14 (L): HA 4.950 4.950 5.291 -0.341 RESID 14 (L): C 175.110 175.110 175.325 -0.215 RESID 14 (L): CA 53.357 53.357 53.377 -0.020 RESID 14 (L): CB 46.921 46.921 45.997 0.924 RESID 14 (L): H 8.840 8.840 8.390 0.450 RESID 15 (E): N 120.978 120.978 122.867 -1.889 RESID 15 (E): HA 4.990 4.990 5.159 -0.169 RESID 15 (E): C 173.800 173.800 174.983 -1.183 RESID 15 (E): CA 55.428 55.428 54.608 0.820 RESID 15 (E): CB 31.826 31.826 32.768 -0.942 RESID 15 (E): H 9.181 9.181 9.285 -0.104 RESID 16 (L): N 124.438 124.438 126.756 -2.318 RESID 16 (L): HA 5.110 5.110 5.421 -0.311 RESID 16 (L): C 174.700 174.700 176.301 -1.601 RESID 16 (L): CA 53.076 53.076 52.547 0.529 RESID 16 (L): CB 44.892 44.892 42.626 2.266 RESID 16 (L): H 8.891 8.891 8.904 -0.013 RESID 17 (G): N 108.067 108.067 108.401 -0.334 RESID 17 (G): C 170.350 170.350 172.363 -2.013 RESID 17 (G): CA 46.984 46.984 45.300 1.684 RESID 17 (G): H 7.227 7.227 8.400 -1.173 RESID 18 (H): N 111.200 111.200 118.522 -7.322 RESID 18 (H): HA 5.620 5.620 5.897 -0.277 RESID 18 (H): C 172.400 172.400 172.748 -0.348 RESID 18 (H): CA 54.940 54.940 55.750 -0.810 RESID 18 (H): CB 34.160 34.160 32.556 1.604 RESID 18 (H): H 8.150 8.150 9.187 -1.037 RESID 19 (R): N 117.800 117.800 122.439 -4.639 RESID 19 (R): HA 5.100 5.100 4.934 0.166 RESID 19 (R): C 175.800 175.800 174.306 1.494 RESID 19 (R): CA 53.500 53.500 53.960 -0.460 RESID 19 (R): CB 34.650 34.650 35.017 -0.367 RESID 19 (R): H 9.010 9.010 8.915 0.095 RESID 20 (A): N 120.390 120.390 121.529 -1.139 RESID 20 (A): HA 5.530 5.530 5.548 -0.018 RESID 20 (A): C 175.800 175.800 175.018 0.782 RESID 20 (A): CA 52.190 52.190 51.184 1.006 RESID 20 (A): CB 23.750 23.750 23.108 0.641 RESID 20 (A): H 8.070 8.070 8.383 -0.313 RESID 21 (Q): N 121.790 121.790 121.742 0.048 RESID 21 (Q): HA 5.230 5.230 4.879 0.351 RESID 21 (Q): CA 54.330 54.330 54.726 -0.396 RESID 21 (Q): CB 32.900 32.900 32.741 0.159 RESID 21 (Q): H 9.240 9.240 9.045 0.195 RESID 22 (V): HA 3.630 3.630 4.569 -0.939 RESID 22 (V): C 176.500 176.500 175.497 1.003 RESID 22 (V): CA 63.030 63.030 60.218 2.812 RESID 22 (V): CB 31.600 31.600 33.708 -2.108 RESID 23 (R): N 127.840 127.840 126.352 1.488 RESID 23 (R): HA 4.130 4.130 4.655 -0.525 RESID 23 (R): CA 56.600 56.600 54.730 1.870 RESID 23 (R): CB 32.150 32.150 31.032 1.118 RESID 23 (R): H 8.720 8.720 8.199 0.521 RESID 24 (K): HA 4.040 4.040 4.200 -0.160 RESID 24 (K): C 176.960 176.960 175.997 0.963 RESID 24 (K): CA 58.800 58.800 57.868 0.932 RESID 24 (K): CB 32.060 32.060 32.411 -0.351 RESID 25 (K): N 115.870 115.870 119.114 -3.244 RESID 25 (K): HA 4.830 4.830 4.649 0.181 RESID 25 (K): CA 52.960 52.960 52.924 0.036 RESID 25 (K): CB 35.080 35.080 33.530 1.550 RESID 25 (K): H 7.720 7.720 7.613 0.107 RESID 26 (P): HA 4.830 4.830 4.614 0.216 RESID 26 (P): C 177.400 177.400 176.803 0.597 RESID 26 (P): CA 62.650 62.650 62.554 0.096 RESID 26 (P): CB 32.390 32.390 32.541 -0.151 RESID 27 (T): N 111.270 111.270 115.095 -3.825 RESID 27 (T): HA 4.530 4.530 4.166 0.364 RESID 27 (T): C 177.300 177.300 176.937 0.363 RESID 27 (T): CA 61.300 61.300 61.787 -0.487 RESID 27 (T): CB 71.460 71.460 69.973 1.487 RESID 27 (T): H 8.380 8.380 8.360 0.020 RESID 28 (V): N 121.170 121.170 122.608 -1.438 RESID 28 (V): HA 3.883 3.883 3.795 0.088 RESID 28 (V): C 177.030 177.030 176.161 0.869 RESID 28 (V): CA 65.200 65.200 65.169 0.031 RESID 28 (V): CB 31.400 31.400 31.623 -0.223 RESID 28 (V): H 8.910 8.910 8.550 0.360 RESID 29 (E): N 116.800 116.800 118.773 -1.973 RESID 29 (E): HA 3.920 3.920 4.086 -0.166 RESID 29 (E): C 176.200 176.200 175.917 0.283 RESID 29 (E): CA 57.250 57.250 55.390 1.860 RESID 29 (E): CB 28.170 28.170 29.214 -1.044 RESID 29 (E): H 7.990 7.990 8.069 -0.079 RESID 30 (G): N 105.500 105.500 107.177 -1.677 RESID 30 (G): C 174.900 174.900 173.739 1.161 RESID 30 (G): CA 44.460 44.460 45.163 -0.702 RESID 30 (G): H 7.950 7.950 7.585 0.365 RESID 31 (F): N 119.300 119.300 118.101 1.199 RESID 31 (F): HA 4.760 4.760 4.990 -0.230 RESID 31 (F): C 176.400 176.400 175.854 0.546 RESID 31 (F): CA 55.900 55.900 54.648 1.252 RESID 31 (F): CB 35.500 35.500 39.986 -4.486 RESID 31 (F): H 7.520 7.520 7.245 0.275 RESID 32 (T): N 112.300 112.300 115.187 -2.887 RESID 32 (T): HA 4.330 4.330 4.499 -0.169 RESID 32 (T): C 175.200 175.200 174.369 0.831 RESID 32 (T): CA 62.780 62.780 62.673 0.107 RESID 32 (T): CB 70.350 70.350 70.163 0.187 RESID 32 (T): H 7.770 7.770 9.222 -1.452 RESID 33 (H): N 121.900 121.900 122.199 -0.299 RESID 33 (H): HA 5.500 5.500 5.008 0.492 RESID 33 (H): C 173.880 173.880 173.684 0.196 RESID 33 (H): CA 56.780 56.780 56.694 0.086 RESID 33 (H): CB 35.640 35.640 31.558 4.082 RESID 33 (H): H 9.110 9.110 8.816 0.294 RESID 34 (D): N 120.300 120.300 124.832 -4.532 RESID 34 (D): HA 5.400 5.400 5.421 -0.021 RESID 34 (D): C 175.100 175.100 175.308 -0.208 RESID 34 (D): CA 53.310 53.310 54.154 -0.843 RESID 34 (D): CB 43.100 43.100 43.456 -0.356 RESID 34 (D): H 8.810 8.810 8.757 0.053 RESID 35 (W): N 119.800 119.800 119.643 0.157 RESID 35 (W): HA 5.730 5.730 5.464 0.266 RESID 35 (W): C 174.900 174.900 173.287 1.613 RESID 35 (W): CA 54.900 54.900 55.167 -0.267 RESID 35 (W): CB 35.070 35.070 33.174 1.896 RESID 35 (W): H 9.250 9.250 8.922 0.328 RESID 36 (M): N 120.980 120.980 121.674 -0.694 RESID 36 (M): HA 5.750 5.750 5.915 -0.165 RESID 36 (M): C 173.700 173.700 174.292 -0.592 RESID 36 (M): CA 54.830 54.830 54.385 0.445 RESID 36 (M): CB 35.220 35.220 36.688 -1.468 RESID 36 (M): H 9.080 9.080 8.754 0.326 RESID 37 (V): N 126.220 126.220 120.887 5.333 RESID 37 (V): HA 5.310 5.310 5.207 0.103 RESID 37 (V): C 172.300 172.300 174.361 -2.061 RESID 37 (V): CA 58.540 58.540 59.662 -1.122 RESID 37 (V): CB 35.070 35.070 33.789 1.281 RESID 37 (V): H 9.080 9.080 8.852 0.228 RESID 38 (F): N 120.640 120.640 121.616 -0.976 RESID 38 (F): HA 5.970 5.970 5.308 0.662 RESID 38 (F): C 172.960 172.960 175.155 -2.195 RESID 38 (F): CA 56.130 56.130 56.797 -0.667 RESID 38 (F): CB 43.000 43.000 43.528 -0.528 RESID 38 (F): H 8.320 8.320 8.890 -0.570 RESID 39 (V): N 116.500 116.500 120.804 -4.304 RESID 39 (V): HA 5.010 5.010 5.643 -0.633 RESID 39 (V): C 174.700 174.700 174.363 0.337 RESID 39 (V): CA 61.640 61.640 60.068 1.572 RESID 39 (V): CB 35.400 35.400 33.807 1.593 RESID 39 (V): H 8.580 8.580 9.313 -0.733 RESID 40 (R): N 124.100 124.100 124.260 -0.160 RESID 40 (R): HA 5.080 5.080 4.973 0.107 RESID 40 (R): C 173.800 173.800 174.275 -0.475 RESID 40 (R): CA 54.930 54.930 55.862 -0.932 RESID 40 (R): CB 33.580 33.580 32.696 0.884 RESID 40 (R): H 9.880 9.880 8.590 1.290 RESID 41 (G): N 107.640 107.640 106.662 0.978 RESID 41 (G): CA 43.970 43.970 42.593 1.377 RESID 41 (G): H 8.910 8.910 8.654 0.256 RESID 42 (P): HA 4.490 4.490 4.391 0.099 RESID 42 (P): C 177.300 177.300 176.792 0.508 RESID 42 (P): CA 62.440 62.440 62.521 -0.081 RESID 42 (P): CB 32.110 32.110 32.510 -0.400 RESID 43 (E): N 121.050 121.050 121.266 -0.216 RESID 43 (E): HA 3.790 3.790 4.105 -0.315 RESID 43 (E): C 176.110 176.110 176.899 -0.789 RESID 43 (E): CA 57.850 57.850 58.461 -0.611 RESID 43 (E): CB 27.850 27.850 28.621 -0.771 RESID 43 (E): H 9.060 9.060 8.755 0.305 RESID 44 (H): N 114.100 114.100 117.712 -3.612 RESID 44 (H): HA 4.351 4.351 4.290 0.061 RESID 44 (H): C 175.170 175.170 174.211 0.959 RESID 44 (H): CA 57.650 57.650 56.682 0.968 RESID 44 (H): CB 28.370 28.370 28.674 -0.303 RESID 44 (H): H 8.420 8.420 8.629 -0.209 RESID 45 (S): N 115.540 115.540 117.037 -1.497 RESID 45 (S): HA 4.560 4.560 4.450 0.110 RESID 45 (S): C 173.700 173.700 174.186 -0.486 RESID 45 (S): CA 58.710 58.710 56.692 2.018 RESID 45 (S): CB 65.040 65.040 63.543 1.497 RESID 45 (S): H 7.870 7.870 7.631 0.239 RESID 46 (N): N 123.900 123.900 124.078 -0.178 RESID 46 (N): HA 5.120 5.120 4.688 0.432 RESID 46 (N): C 176.300 176.300 175.073 1.227 RESID 46 (N): CA 52.690 52.690 53.358 -0.668 RESID 46 (N): CB 38.730 38.730 39.492 -0.762 RESID 46 (N): H 9.480 9.480 8.386 1.094 RESID 47 (I): N 115.240 115.240 117.090 -1.850 RESID 47 (I): HA 3.940 3.940 3.246 0.694 RESID 47 (I): C 176.000 176.000 177.219 -1.219 RESID 47 (I): CA 63.200 63.200 62.026 1.174 RESID 47 (I): CB 36.700 36.700 38.502 -1.802 RESID 47 (I): H 8.170 8.170 8.304 -0.134 RESID 48 (Q): N 123.200 123.200 120.685 2.515 RESID 48 (Q): HA 4.280 4.280 4.176 0.104 RESID 48 (Q): C 175.670 175.670 177.437 -1.767 RESID 48 (Q): CA 57.900 57.900 58.319 -0.419 RESID 48 (Q): CB 26.990 26.990 27.287 -0.297 RESID 48 (Q): H 8.850 8.850 8.695 0.155 RESID 49 (H): N 115.400 115.400 115.399 0.001 RESID 49 (H): HA 4.570 4.570 4.401 0.169 RESID 49 (H): C 176.380 176.380 176.180 0.200 RESID 49 (H): CA 58.750 58.750 58.227 0.523 RESID 49 (H): CB 31.620 31.620 30.390 1.230 RESID 49 (H): H 7.400 7.400 8.078 -0.678 RESID 50 (F): N 109.800 109.800 111.628 -1.828 RESID 50 (F): HA 5.230 5.230 4.837 0.393 RESID 50 (F): C 173.800 173.800 174.237 -0.437 RESID 50 (F): CA 56.660 56.660 56.945 -0.285 RESID 50 (F): CB 41.000 41.000 39.747 1.253 RESID 50 (F): H 7.570 7.570 7.598 -0.028 RESID 51 (V): N 127.810 127.810 120.146 7.664 RESID 51 (V): HA 4.370 4.370 4.841 -0.471 RESID 51 (V): C 174.500 174.500 174.412 0.088 RESID 51 (V): CA 63.000 63.000 61.469 1.531 RESID 51 (V): CB 33.280 33.280 35.218 -1.938 RESID 51 (V): H 7.810 7.810 7.927 -0.117 RESID 52 (E): N 130.700 130.700 126.914 3.786 RESID 52 (E): HA 3.980 3.980 4.600 -0.620 RESID 52 (E): C 175.400 175.400 175.611 -0.211 RESID 52 (E): CA 58.100 58.100 56.829 1.271 RESID 52 (E): CB 31.580 31.580 32.623 -1.043 RESID 52 (E): H 9.380 9.380 9.022 0.358 RESID 53 (K): N 109.200 109.200 114.911 -5.711 RESID 53 (K): HA 4.800 4.800 4.964 -0.164 RESID 53 (K): C 172.300 172.300 174.699 -2.399 RESID 53 (K): CA 54.840 54.840 54.552 0.288 RESID 53 (K): CB 34.250 34.250 36.094 -1.844 RESID 53 (K): H 7.190 7.190 7.433 -0.243 RESID 54 (V): N 120.380 120.380 117.767 2.613 RESID 54 (V): HA 4.770 4.770 4.686 0.084 RESID 54 (V): C 173.600 173.600 173.834 -0.234 RESID 54 (V): CA 61.040 61.040 61.531 -0.491 RESID 54 (V): CB 34.700 34.700 36.615 -1.915 RESID 54 (V): H 8.450 8.450 8.312 0.138 RESID 55 (V): N 126.920 126.920 122.811 4.109 RESID 55 (V): HA 4.700 4.700 5.177 -0.477 RESID 55 (V): C 173.800 173.800 173.713 0.087 RESID 55 (V): CA 60.870 60.870 60.689 0.181 RESID 55 (V): CB 34.100 34.100 37.033 -2.933 RESID 55 (V): H 9.260 9.260 8.799 0.461 RESID 56 (F): N 126.130 126.130 123.606 2.524 RESID 56 (F): HA 4.690 4.690 5.013 -0.323 RESID 56 (F): C 174.000 174.000 174.442 -0.442 RESID 56 (F): CA 56.580 56.580 56.725 -0.145 RESID 56 (F): CB 40.890 40.890 41.998 -1.108 RESID 56 (F): H 9.290 9.290 9.214 0.076 RESID 57 (H): N 124.180 124.180 124.987 -0.807 RESID 57 (H): HA 4.800 4.800 4.873 -0.073 RESID 57 (H): C 174.700 174.700 175.122 -0.422 RESID 57 (H): CA 55.320 55.320 55.198 0.122 RESID 57 (H): CB 30.100 30.100 28.220 1.880 RESID 57 (H): H 8.690 8.690 8.542 0.148 RESID 58 (L): N 122.050 122.050 121.837 0.213 RESID 58 (L): HA 4.240 4.240 4.380 -0.140 RESID 58 (L): C 174.400 174.400 176.446 -2.046 RESID 58 (L): CA 55.410 55.410 54.880 0.530 RESID 58 (L): CB 41.160 41.160 42.707 -1.547 RESID 58 (L): H 9.050 9.050 7.432 1.618 RESID 59 (H): N 118.510 118.510 118.472 0.038 RESID 59 (H): C 175.300 175.300 176.532 -1.232 RESID 59 (H): CA 59.110 59.110 56.110 3.000 RESID 59 (H): CB 30.930 30.930 30.076 0.854 RESID 59 (H): H 5.160 5.160 7.851 -2.691 RESID 60 (E): N 122.190 122.190 126.655 -4.465 RESID 60 (E): HA 3.960 3.960 4.010 -0.050 RESID 60 (E): C 175.130 175.130 177.135 -2.005 RESID 60 (E): CA 59.010 59.010 59.129 -0.119 RESID 60 (E): CB 28.820 28.820 29.135 -0.315 RESID 60 (E): H 7.960 7.960 8.409 -0.449 RESID 61 (S): N 116.940 116.940 113.050 3.890 RESID 61 (S): HA 4.200 4.200 4.344 -0.144 RESID 61 (S): CA 60.010 60.010 59.767 0.243 RESID 61 (S): CB 63.140 63.140 63.572 -0.432 RESID 61 (S): H 8.540 8.540 8.186 0.354 RESID 62 (F): N 123.700 123.700 121.277 2.423 RESID 62 (F): HA 4.550 4.550 4.671 -0.121 RESID 62 (F): CA 57.940 57.940 55.130 2.810 RESID 62 (F): CB 38.400 38.400 39.238 -0.838 RESID 62 (F): H 8.640 8.640 8.089 0.551 RESID 63 (P): HA 4.410 4.410 4.463 -0.053 RESID 63 (P): C 176.400 176.400 176.050 0.350 RESID 63 (P): CA 62.600 62.600 63.305 -0.705 RESID 63 (P): CB 31.860 31.860 31.964 -0.104 RESID 64 (R): N 116.840 116.840 121.160 -4.320 RESID 64 (R): HA 4.100 4.100 4.079 0.021 RESID 64 (R): CA 55.610 55.610 55.886 -0.276 RESID 64 (R): CB 28.830 28.830 28.474 0.356 RESID 64 (R): H 8.890 8.890 8.555 0.335 RESID 65 (P): HA 3.990 3.990 4.342 -0.352 RESID 65 (P): C 175.800 175.800 177.454 -1.654 RESID 65 (P): CA 65.810 65.810 63.804 2.006 RESID 65 (P): CB 31.880 31.880 32.018 -0.138 RESID 66 (K): N 119.035 119.035 120.316 -1.281 RESID 66 (K): HA 4.610 4.610 4.812 -0.202 RESID 66 (K): C 175.400 175.400 175.882 -0.482 RESID 66 (K): CA 55.453 55.453 55.811 -0.358 RESID 66 (K): CB 31.730 31.730 31.719 0.011 RESID 66 (K): H 7.630 7.630 7.895 -0.265 RESID 67 (R): N 127.394 127.394 127.371 0.023 RESID 67 (R): HA 4.740 4.740 4.583 0.157 RESID 67 (R): C 174.500 174.500 174.909 -0.409 RESID 67 (R): CA 52.800 52.800 52.557 0.243 RESID 67 (R): CB 29.714 29.714 31.209 -1.495 RESID 67 (R): H 8.855 8.855 8.657 0.198 RESID 68 (V): N 124.388 124.388 119.203 5.185 RESID 68 (V): HA 4.580 4.580 5.081 -0.501 RESID 68 (V): C 176.850 176.850 175.320 1.530 RESID 68 (V): CA 62.073 62.073 59.757 2.316 RESID 68 (V): CB 33.604 33.604 34.083 -0.479 RESID 68 (V): H 8.681 8.681 8.372 0.309 RESID 69 (C): N 127.080 127.080 125.551 1.529 RESID 69 (C): HA 5.070 5.070 4.774 0.296 RESID 69 (C): CA 58.346 58.346 57.746 0.600 RESID 69 (C): CB 30.770 30.770 30.329 0.441 RESID 69 (C): H 9.455 9.455 9.183 0.272 RESID 70 (K): N 125.480 125.480 122.812 2.668 RESID 70 (K): HA 4.490 4.490 4.513 -0.023 RESID 70 (K): C 174.300 174.300 175.697 -1.397 RESID 70 (K): CA 57.760 57.760 55.966 1.794 RESID 70 (K): CB 33.170 33.170 33.089 0.081 RESID 70 (K): H 9.050 9.050 8.676 0.374 RESID 71 (D): N 116.940 116.940 119.717 -2.777 RESID 71 (D): HA 5.100 5.100 4.710 0.390 RESID 71 (D): CA 51.080 51.080 51.852 -0.772 RESID 71 (D): CB 43.380 43.380 40.740 2.640 RESID 71 (D): H 7.620 7.620 7.570 0.050 RESID 72 (P): HA 3.260 3.260 4.126 -0.866 RESID 72 (P): CA 60.650 60.650 62.942 -2.292 RESID 72 (P): CB 30.040 30.040 31.139 -1.099 RESID 73 (P): HA 4.100 4.100 4.159 -0.059 RESID 73 (P): C 174.700 174.700 175.898 -1.198 RESID 73 (P): CA 61.690 61.690 64.344 -2.654 RESID 73 (P): CB 34.040 34.040 31.288 2.752 RESID 74 (Y): N 125.400 125.400 124.723 0.677 RESID 74 (Y): HA 4.850 4.850 4.501 0.349 RESID 74 (Y): C 172.900 172.900 175.371 -2.471 RESID 74 (Y): CA 55.670 55.670 57.715 -2.045 RESID 74 (Y): CB 35.400 35.400 39.264 -3.864 RESID 74 (Y): H 8.960 8.960 8.317 0.643 RESID 75 (K): N 121.400 121.400 119.934 1.466 RESID 75 (K): HA 5.590 5.590 4.961 0.629 RESID 75 (K): C 173.800 173.800 174.508 -0.708 RESID 75 (K): CA 54.650 54.650 54.860 -0.210 RESID 75 (K): CB 35.890 35.890 36.529 -0.639 RESID 75 (K): H 7.670 7.670 7.975 -0.305 RESID 76 (V): N 119.800 119.800 121.798 -1.998 RESID 76 (V): HA 3.890 3.890 4.127 -0.237 RESID 76 (V): C 173.900 173.900 174.571 -0.671 RESID 76 (V): CA 61.730 61.730 60.290 1.440 RESID 76 (V): CB 35.540 35.540 34.600 0.940 RESID 76 (V): H 8.180 8.180 7.786 0.394 RESID 77 (E): N 126.190 126.190 128.016 -1.826 RESID 77 (E): HA 4.950 4.950 4.951 -0.001 RESID 77 (E): C 174.700 174.700 175.217 -0.517 RESID 77 (E): CA 54.940 54.940 55.318 -0.378 RESID 77 (E): CB 31.550 31.550 31.571 -0.021 RESID 77 (E): H 8.270 8.270 8.650 -0.380 RESID 78 (E): N 126.180 126.180 122.948 3.232 RESID 78 (E): HA 4.450 4.450 4.586 -0.136 RESID 78 (E): C 175.400 175.400 173.957 1.443 RESID 78 (E): CA 54.042 54.042 54.064 -0.022 RESID 78 (E): CB 37.100 37.100 33.868 3.232 RESID 78 (E): H 7.870 7.870 8.442 -0.572 RESID 79 (S): N 112.109 112.109 113.189 -1.080 RESID 79 (S): HA 5.560 5.560 5.320 0.240 RESID 79 (S): C 172.490 172.490 172.970 -0.480 RESID 79 (S): CA 57.754 57.754 56.720 1.034 RESID 79 (S): CB 65.861 65.861 65.254 0.607 RESID 79 (S): H 7.714 7.714 8.306 -0.592 RESID 80 (G): N 106.048 106.048 110.554 -4.506 RESID 80 (G): C 172.630 172.630 171.720 0.910 RESID 80 (G): CA 46.570 46.570 45.716 0.854 RESID 80 (G): H 8.828 8.828 8.860 -0.032 RESID 81 (Y): N 115.280 115.280 114.810 0.470 RESID 81 (Y): HA 5.680 5.680 5.396 0.284 RESID 81 (Y): C 174.100 174.100 174.301 -0.201 RESID 81 (Y): CA 55.500 55.500 56.666 -1.166 RESID 81 (Y): CB 41.340 41.340 38.586 2.754 RESID 81 (Y): H 8.770 8.770 8.051 0.719 RESID 82 (A): N 122.350 122.350 122.567 -0.217 RESID 82 (A): HA 4.400 4.400 4.433 -0.033 RESID 82 (A): CA 52.040 52.040 51.893 0.147 RESID 82 (A): CB 22.400 22.400 21.023 1.377 RESID 82 (A): H 7.160 7.160 7.512 -0.352 RESID 83 (G): N 107.100 107.100 106.849 0.251 RESID 83 (G): C 172.500 172.500 173.581 -1.081 RESID 83 (G): CA 44.610 44.610 44.068 0.542 RESID 83 (G): H 8.220 8.220 8.260 -0.040 RESID 84 (F): N 111.660 111.660 115.227 -3.567 RESID 84 (F): HA 4.690 4.690 4.554 0.136 RESID 84 (F): C 172.460 172.460 173.083 -0.623 RESID 84 (F): CA 56.500 56.500 56.305 0.195 RESID 84 (F): CB 38.580 38.580 39.588 -1.008 RESID 84 (F): H 7.700 7.700 7.960 -0.260 RESID 85 (I): N 117.810 117.810 121.177 -3.367 RESID 85 (I): HA 4.310 4.310 4.064 0.246 RESID 85 (I): CA 59.340 59.340 61.139 -1.799 RESID 85 (I): CB 35.260 35.260 36.977 -1.717 RESID 85 (I): H 8.340 8.340 8.379 -0.039 RESID 86 (L): N 108.130 108.130 129.672 -21.542 RESID 86 (L): HA 4.980 4.980 5.021 -0.041 RESID 86 (L): CA 53.200 53.200 51.072 2.127 RESID 86 (L): CB 45.300 45.300 45.679 -0.379 RESID 86 (L): H 9.900 9.900 8.830 1.070 RESID 87 (P): HA 5.100 5.100 4.488 0.612 RESID 87 (P): C 175.340 175.340 175.864 -0.524 RESID 87 (P): CA 63.110 63.110 62.998 0.112 RESID 87 (P): CB 31.560 31.560 30.474 1.086 RESID 88 (I): N 126.000 126.000 125.779 0.221 RESID 88 (I): HA 4.790 4.790 4.213 0.577 RESID 88 (I): C 176.100 176.100 175.073 1.027 RESID 88 (I): CA 60.560 60.560 60.511 0.049 RESID 88 (I): CB 42.000 42.000 39.867 2.133 RESID 88 (I): H 9.380 9.380 8.394 0.986 RESID 89 (E): N 123.900 123.900 125.034 -1.134 RESID 89 (E): HA 5.200 5.200 5.266 -0.067 RESID 89 (E): C 173.800 173.800 175.391 -1.591 RESID 89 (E): CA 53.970 53.970 54.500 -0.530 RESID 89 (E): CB 34.380 34.380 33.422 0.958 RESID 89 (E): H 9.320 9.320 8.478 0.842 RESID 90 (V): N 123.980 123.980 123.146 0.834 RESID 90 (V): HA 4.160 4.160 4.128 0.032 RESID 90 (V): C 174.800 174.800 174.532 0.268 RESID 90 (V): CA 61.990 61.990 61.191 0.799 RESID 90 (V): CB 32.490 32.490 33.155 -0.665 RESID 90 (V): H 8.630 8.630 8.300 0.330 RESID 91 (Y): N 124.230 124.230 126.495 -2.265 RESID 91 (Y): HA 4.660 4.660 4.500 0.160 RESID 91 (Y): C 176.800 176.800 175.431 1.369 RESID 91 (Y): CA 56.700 56.700 57.648 -0.948 RESID 91 (Y): CB 40.240 40.240 38.635 1.605 RESID 91 (Y): H 8.640 8.640 9.011 -0.371 RESID 92 (F): N 121.200 121.200 122.773 -1.573 RESID 92 (F): HA 5.660 5.660 5.178 0.482 RESID 92 (F): CA 56.510 56.510 55.070 1.440 RESID 92 (F): CB 42.700 42.700 41.616 1.084 RESID 92 (F): H 8.750 8.750 9.005 -0.255 RESID 93 (K): N 123.450 123.450 122.232 1.218 RESID 93 (K): HA 4.600 4.600 4.519 0.081 RESID 93 (K): C 174.200 174.200 175.000 -0.800 RESID 93 (K): CA 55.180 55.180 56.251 -1.071 RESID 93 (K): CB 31.680 31.680 32.453 -0.773 RESID 93 (K): H 8.560 8.560 8.724 -0.164 RESID 94 (N): N 118.800 118.800 120.691 -1.891 RESID 94 (N): HA 4.440 4.440 4.802 -0.362 RESID 94 (N): CA 51.210 51.210 52.267 -1.058 RESID 94 (N): CB 39.800 39.800 41.958 -2.158 RESID 94 (N): H 7.820 7.820 8.010 -0.190 RESID 95 (K): HA 4.330 4.330 4.301 0.029 RESID 95 (K): C 175.800 175.800 175.664 0.136 RESID 95 (K): CA 56.210 56.210 57.269 -1.059 RESID 95 (K): CB 33.010 33.010 33.655 -0.645 RESID 96 (E): N 118.330 118.330 119.568 -1.238 RESID 96 (E): HA 4.510 4.510 4.307 0.203 RESID 96 (E): C 173.200 173.200 176.057 -2.857 RESID 96 (E): CA 54.100 54.100 54.931 -0.831 RESID 96 (E): CB 31.470 31.470 29.615 1.855 RESID 96 (E): H 7.120 7.120 7.878 -0.758 RESID 97 (E): N 115.630 115.630 119.425 -3.795 RESID 97 (E): HA 4.430 4.430 4.162 0.268 RESID 97 (E): CA 54.860 54.860 56.254 -1.393 RESID 97 (E): CB 29.270 29.270 29.065 0.205 RESID 97 (E): H 8.060 8.060 8.440 -0.380 RESID 98 (P): HA 5.000 5.000 4.198 0.802 RESID 98 (P): C 175.900 175.900 176.006 -0.106 RESID 98 (P): CA 62.160 62.160 64.317 -2.157 RESID 98 (P): CB 34.000 34.000 32.078 1.922 RESID 99 (R): N 122.800 122.800 119.582 3.218 RESID 99 (R): HA 4.630 4.630 4.383 0.247 RESID 99 (R): C 175.800 175.800 175.287 0.513 RESID 99 (R): CA 56.490 56.490 56.167 0.323 RESID 99 (R): CB 30.410 30.410 30.939 -0.529 RESID 99 (R): H 8.602 8.602 8.527 0.075 RESID 100 (K): N 113.220 113.220 116.755 -3.535 RESID 100 (K): HA 4.940 4.940 4.623 0.317 RESID 100 (K): C 174.100 174.100 174.300 -0.200 RESID 100 (K): CA 53.910 53.910 54.372 -0.462 RESID 100 (K): CB 34.720 34.720 35.628 -0.908 RESID 100 (K): H 7.650 7.650 7.347 0.303 RESID 101 (V): N 116.230 116.230 120.525 -4.295 RESID 101 (V): HA 4.270 4.270 4.169 0.101 RESID 101 (V): C 171.600 171.600 173.640 -2.040 RESID 101 (V): CA 60.260 60.260 59.020 1.240 RESID 101 (V): CB 35.180 35.180 35.432 -0.252 RESID 101 (V): H 8.120 8.120 8.090 0.030 RESID 102 (R): N 124.980 124.980 126.692 -1.712 RESID 102 (R): HA 5.160 5.160 4.764 0.396 RESID 102 (R): C 174.340 174.340 175.228 -0.888 RESID 102 (R): CA 53.750 53.750 54.812 -1.062 RESID 102 (R): CB 33.350 33.350 31.697 1.653 RESID 102 (R): H 7.930 7.930 8.237 -0.307 RESID 103 (F): N 124.590 124.590 126.664 -2.074 RESID 103 (F): HA 4.792 4.792 4.786 0.006 RESID 103 (F): C 174.280 174.280 175.112 -0.832 RESID 103 (F): CA 55.980 55.980 54.374 1.606 RESID 103 (F): CB 42.250 42.250 39.789 2.461 RESID 103 (F): H 9.390 9.390 9.199 0.191 RESID 104 (D): N 124.700 124.700 124.567 0.133 RESID 104 (D): HA 4.799 4.799 4.569 0.230 RESID 104 (D): C 174.500 174.500 175.297 -0.797 RESID 104 (D): CA 54.390 54.390 54.071 0.319 RESID 104 (D): CB 40.230 40.230 39.294 0.936 RESID 104 (D): H 9.010 9.010 8.929 0.081 RESID 105 (Y): N 129.840 129.840 123.792 6.048 RESID 105 (Y): HA 4.100 4.100 4.492 -0.392 RESID 105 (Y): C 173.100 173.100 173.664 -0.564 RESID 105 (Y): CA 58.680 58.680 57.863 0.817 RESID 105 (Y): CB 41.850 41.850 40.784 1.066 RESID 105 (Y): H 8.140 8.140 8.285 -0.145 RESID 106 (D): N 126.800 126.800 127.664 -0.864 RESID 106 (D): HA 4.220 4.220 4.375 -0.155 RESID 106 (D): C 172.900 172.900 174.637 -1.737 RESID 106 (D): CA 53.510 53.510 53.692 -0.182 RESID 106 (D): CB 39.500 39.500 41.160 -1.661 RESID 106 (D): H 7.730 7.730 8.327 -0.597 RESID 107 (L): N 132.150 132.150 128.120 4.030 RESID 107 (L): HA 2.840 2.840 3.472 -0.632 RESID 107 (L): C 172.100 172.100 174.841 -2.741 RESID 107 (L): CA 53.700 53.700 53.723 -0.023 RESID 107 (L): CB 39.240 39.240 41.221 -1.981 RESID 107 (L): H 7.770 7.770 7.704 0.066 RESID 108 (F): N 118.960 118.960 121.502 -2.542 RESID 108 (F): HA 4.690 4.690 4.888 -0.198 RESID 108 (F): C 174.300 174.300 173.868 0.432 RESID 108 (F): CA 54.690 54.690 55.216 -0.526 RESID 108 (F): CB 40.290 40.290 40.233 0.057 RESID 108 (F): H 6.060 6.060 7.152 -1.092 RESID 109 (L): N 118.900 118.900 124.300 -5.400 RESID 109 (L): HA 4.400 4.400 4.720 -0.320 RESID 109 (L): CA 52.160 52.160 53.401 -1.241 RESID 109 (L): CB 43.080 43.080 44.296 -1.216 RESID 109 (L): H 8.388 8.388 8.402 -0.014 RESID 111 (L): HA 4.440 4.440 4.507 -0.067 RESID 111 (L): C 177.300 177.300 176.917 0.383 RESID 111 (L): CA 54.220 54.220 54.602 -0.382 RESID 111 (L): CB 43.870 43.870 42.870 1.000 RESID 112 (E): N 120.660 120.660 124.012 -3.352 RESID 112 (E): HA 4.170 4.170 4.052 0.118 RESID 112 (E): CA 58.460 58.460 58.604 -0.144 RESID 112 (E): CB 29.690 29.690 29.971 -0.281 RESID 112 (E): H 8.780 8.780 8.822 -0.042 RESID 113 (G): C 173.900 173.900 174.014 -0.114 RESID 113 (G): CA 44.950 44.950 44.899 0.051 RESID 114 (H): N 120.890 120.890 121.610 -0.720 RESID 114 (H): HA 4.906 4.906 5.089 -0.183 RESID 114 (H): CA 54.770 54.770 54.174 0.596 RESID 114 (H): CB 30.590 30.590 32.166 -1.575 RESID 114 (H): H 7.934 7.934 7.934 -0.000 RESID 115 (P): HA 4.800 4.800 4.958 -0.158 RESID 115 (P): CA 62.090 62.090 61.076 1.014 RESID 115 (P): CB 30.680 30.680 31.747 -1.067 RESID 116 (P): C 176.600 176.600 175.485 1.115 RESID 116 (P): CB 32.300 32.300 31.993 0.307 RESID 117 (V): N 127.480 127.480 124.815 2.665 RESID 117 (V): HA 3.790 3.790 4.255 -0.465 RESID 117 (V): CA 62.700 62.700 61.531 1.169 RESID 117 (V): CB 33.200 33.200 32.959 0.241 RESID 117 (V): H 8.890 8.890 7.757 1.133 RESID 118 (N): HA 4.990 4.990 4.978 0.012 RESID 118 (N): C 172.700 172.700 173.617 -0.917 RESID 118 (N): CA 53.360 53.360 53.308 0.052 RESID 118 (N): CB 39.200 39.200 40.003 -0.803 RESID 119 (H): N 124.930 124.930 126.069 -1.139 RESID 119 (H): HA 4.820 4.820 5.066 -0.246 RESID 119 (H): C 173.500 173.500 172.818 0.682 RESID 119 (H): CA 56.970 56.970 54.971 1.999 RESID 119 (H): CB 34.670 34.670 33.970 0.700 RESID 119 (H): H 8.790 8.790 9.029 -0.239 RESID 120 (L): N 128.280 128.280 125.408 2.872 RESID 120 (L): HA 4.950 4.950 5.148 -0.198 RESID 120 (L): C 174.030 174.030 175.088 -1.058 RESID 120 (L): CA 54.440 54.440 53.698 0.742 RESID 120 (L): CB 46.600 46.600 46.080 0.520 RESID 120 (L): H 7.460 7.460 8.526 -1.066 RESID 121 (R): N 128.060 128.060 122.460 5.600 RESID 121 (R): HA 4.640 4.640 4.701 -0.061 RESID 121 (R): C 173.400 173.400 173.598 -0.198 RESID 121 (R): CA 54.360 54.360 54.188 0.172 RESID 121 (R): CB 34.260 34.260 32.410 1.850 RESID 121 (R): H 9.860 9.860 9.052 0.808 RESID 122 (C): N 125.290 125.290 119.704 5.586 RESID 122 (C): HA 5.020 5.020 5.385 -0.365 RESID 122 (C): C 174.600 174.600 174.509 0.091 RESID 122 (C): CA 58.290 58.290 56.002 2.288 RESID 122 (C): CB 28.030 28.030 29.723 -1.693 RESID 122 (C): H 8.835 8.835 8.703 0.132 RESID 123 (E): N 125.920 125.920 123.455 2.465 RESID 123 (E): HA 4.680 4.680 4.523 0.157 RESID 123 (E): C 174.500 174.500 174.570 -0.070 RESID 123 (E): CA 54.420 54.420 54.743 -0.323 RESID 123 (E): CB 32.583 32.583 31.985 0.598 RESID 123 (E): H 8.970 8.970 9.162 -0.192 RESID 124 (K): N 121.837 121.837 122.609 -0.772 RESID 124 (K): HA 4.960 4.960 4.943 0.017 RESID 124 (K): C 175.700 175.700 175.615 0.085 RESID 124 (K): CA 55.357 55.357 55.014 0.343 RESID 124 (K): CB 34.189 34.189 34.616 -0.427 RESID 124 (K): H 8.652 8.652 8.407 0.245 RESID 125 (L): N 127.000 127.000 129.424 -2.424 RESID 125 (L): HA 4.650 4.650 4.629 0.021 RESID 125 (L): C 175.110 175.110 175.655 -0.545 RESID 125 (L): CA 53.854 53.854 53.011 0.843 RESID 125 (L): CB 44.267 44.267 42.040 2.227 RESID 125 (L): H 9.175 9.175 9.210 -0.035 RESID 126 (T): N 117.779 117.779 119.513 -1.734 RESID 126 (T): HA 4.650 4.650 4.413 0.237 RESID 126 (T): C 173.200 173.200 173.385 -0.185 RESID 126 (T): CA 62.036 62.036 61.191 0.845 RESID 126 (T): CB 70.284 70.284 69.676 0.608 RESID 126 (T): H 8.331 8.331 8.310 0.021 RESID 127 (F): N 126.576 126.576 125.932 0.644 RESID 127 (F): HA 4.590 4.590 4.707 -0.117 RESID 127 (F): C 174.860 174.860 174.449 0.411 RESID 127 (F): CA 56.864 56.864 56.482 0.382 RESID 127 (F): CB 39.000 39.000 40.492 -1.492 RESID 127 (F): H 9.051 9.051 8.230 0.821 RESID 128 (N): N 123.040 123.040 122.323 0.717 RESID 128 (N): HA 4.620 4.620 4.612 0.008 RESID 128 (N): CA 54.480 54.480 53.190 1.290 RESID 128 (N): CB 39.460 39.460 38.328 1.133 RESID 128 (N): H 8.880 8.880 8.771 0.109 RESID 129 (N): HA 4.760 4.760 4.499 0.261 RESID 129 (N): CA 52.900 52.900 53.563 -0.663 RESID 129 (N): CB 38.730 38.730 37.041 1.689 RESID 130 (P): HA 4.790 4.790 4.645 0.145 RESID 130 (P): C 177.470 177.470 176.690 0.780 RESID 130 (P): CA 62.574 62.574 62.722 -0.148 RESID 130 (P): CB 32.310 32.310 32.551 -0.241 RESID 131 (T): N 113.400 113.400 115.507 -2.107 RESID 131 (T): HA 4.300 4.300 4.130 0.170 RESID 131 (T): C 175.200 175.200 176.058 -0.858 RESID 131 (T): CA 62.200 62.200 61.153 1.047 RESID 131 (T): CB 70.600 70.600 70.339 0.261 RESID 131 (T): H 8.950 8.950 8.363 0.587 RESID 132 (E): N 122.199 122.199 125.888 -3.689 RESID 132 (E): HA 4.010 4.010 3.868 0.142 RESID 132 (E): C 178.700 178.700 178.254 0.446 RESID 132 (E): CA 60.294 60.294 60.390 -0.096 RESID 132 (E): CB 29.161 29.161 29.730 -0.569 RESID 132 (E): H 8.932 8.932 8.966 -0.034 RESID 133 (D): N 116.324 116.324 119.421 -3.097 RESID 133 (D): HA 4.330 4.330 4.309 0.021 RESID 133 (D): C 177.800 177.800 178.448 -0.648 RESID 133 (D): CA 57.546 57.546 58.116 -0.570 RESID 133 (D): CB 41.823 41.823 40.316 1.507 RESID 133 (D): H 8.490 8.490 7.978 0.512 RESID 134 (F): N 119.914 119.914 120.454 -0.540 RESID 134 (F): HA 4.610 4.610 4.131 0.479 RESID 134 (F): C 177.300 177.300 176.826 0.474 RESID 134 (F): CA 59.538 59.538 59.850 -0.312 RESID 134 (F): CB 39.200 39.200 38.973 0.227 RESID 134 (F): H 7.787 7.787 7.426 0.361 RESID 135 (R): N 119.794 119.794 120.332 -0.538 RESID 135 (R): HA 3.350 3.350 3.556 -0.206 RESID 135 (R): C 177.370 177.370 178.293 -0.923 RESID 135 (R): CA 60.376 60.376 60.088 0.288 RESID 135 (R): CB 30.396 30.396 30.024 0.372 RESID 135 (R): H 9.087 9.087 8.891 0.196 RESID 136 (R): N 114.554 114.554 118.649 -4.095 RESID 136 (R): HA 3.820 3.820 3.885 -0.065 RESID 136 (R): C 178.950 178.950 178.906 0.044 RESID 136 (R): CA 59.800 59.800 59.735 0.065 RESID 136 (R): CB 30.217 30.217 30.006 0.211 RESID 136 (R): H 7.747 7.747 8.579 -0.832 RESID 137 (K): N 118.298 118.298 119.544 -1.246 RESID 137 (K): HA 3.900 3.900 3.959 -0.059 RESID 137 (K): C 177.980 177.980 179.019 -1.039 RESID 137 (K): CA 60.395 60.395 59.632 0.763 RESID 137 (K): CB 32.447 32.447 32.390 0.057 RESID 137 (K): H 7.154 7.154 7.457 -0.303 RESID 138 (L): N 117.159 117.159 118.718 -1.559 RESID 138 (L): HA 3.420 3.420 3.726 -0.306 RESID 138 (L): C 179.100 179.100 178.444 0.656 RESID 138 (L): CA 57.231 57.231 57.101 0.130 RESID 138 (L): CB 42.328 42.328 41.448 0.880 RESID 138 (L): H 7.709 7.709 7.742 -0.033 RESID 139 (L): N 115.158 115.158 116.927 -1.769 RESID 139 (L): HA 4.150 4.150 4.056 0.094 RESID 139 (L): C 177.600 177.600 178.615 -1.015 RESID 139 (L): CA 55.529 55.529 56.651 -1.122 RESID 139 (L): CB 41.744 41.744 41.870 -0.126 RESID 139 (L): H 7.507 7.507 8.003 -0.496 RESID 140 (K): N 120.256 120.256 118.055 2.201 RESID 140 (K): HA 4.110 4.110 3.989 0.121 RESID 140 (K): C 175.800 175.800 176.859 -1.059 RESID 140 (K): CA 57.052 57.052 57.696 -0.644 RESID 140 (K): CB 32.646 32.646 32.330 0.316 RESID 140 (K): H 7.304 7.304 7.730 -0.426 N HA C CA CB H RESID 5 (A): -1.302 0.380 ----- 0.195 1.237 -0.174 RESID 6 (S): ----- -0.010 ----- 0.033 0.112 ----- RESID 7 (S): ----- 0.082 ----- -0.599 0.141 ----- RESID 8 (C): ----- -0.063 -0.049 1.607 -2.621 ----- RESID 9 (A): 1.024 0.054 0.352 0.329 1.486 -0.384 RESID 10 (V): -5.015 0.231 -1.265 -0.234 2.778 0.012 RESID 11 (Q): -1.224 0.104 0.102 -0.556 1.700 0.099 RESID 12 (V): -0.199 0.238 -0.918 0.556 1.860 -0.021 RESID 13 (K): -3.638 -0.147 -0.912 0.404 1.750 -0.310 RESID 14 (L): -5.637 -0.341 -0.215 -0.020 0.924 0.450 RESID 15 (E): -1.889 -0.169 -1.183 0.820 -0.942 -0.104 RESID 16 (L): -2.318 -0.311 -1.601 0.529 2.266 -0.013 RESID 17 (G): -0.334 ----- -2.013 1.684 ----- -1.173 RESID 18 (H): -7.322 -0.277 -0.348 -0.810 1.604 -1.037 RESID 19 (R): -4.639 0.166 1.494 -0.460 -0.367 0.095 RESID 20 (A): -1.139 -0.018 0.782 1.006 0.641 -0.313 RESID 21 (Q): 0.048 0.351 ----- -0.396 0.159 0.195 RESID 22 (V): ----- -0.939 1.003 2.812 -2.108 ----- RESID 23 (R): 1.488 -0.525 ----- 1.870 1.118 0.521 RESID 24 (K): ----- -0.160 0.963 0.932 -0.351 ----- RESID 25 (K): -3.244 0.181 ----- 0.036 1.550 0.107 RESID 26 (P): ----- 0.216 0.597 0.096 -0.151 ----- RESID 27 (T): -3.825 0.364 0.363 -0.487 1.487 0.020 RESID 28 (V): -1.438 0.088 0.869 0.031 -0.223 0.360 RESID 29 (E): -1.973 -0.166 0.283 1.860 -1.044 -0.079 RESID 30 (G): -1.677 ----- 1.161 -0.702 ----- 0.365 RESID 31 (F): 1.199 -0.230 0.546 1.252 -4.486 0.275 RESID 32 (T): -2.887 -0.169 0.831 0.107 0.187 -1.452 RESID 33 (H): -0.299 0.492 0.196 0.086 4.082 0.294 RESID 34 (D): -4.532 -0.021 -0.208 -0.843 -0.356 0.053 RESID 35 (W): 0.157 0.266 1.613 -0.267 1.896 0.328 RESID 36 (M): -0.694 -0.165 -0.592 0.445 -1.468 0.326 RESID 37 (V): 5.333 0.103 -2.061 -1.122 1.281 0.228 RESID 38 (F): -0.976 0.662 -2.195 -0.667 -0.528 -0.570 RESID 39 (V): -4.304 -0.633 0.337 1.572 1.593 -0.733 RESID 40 (R): -0.160 0.107 -0.475 -0.932 0.884 1.290 RESID 41 (G): 0.978 ----- ----- 1.377 ----- 0.256 RESID 42 (P): ----- 0.099 0.508 -0.081 -0.400 ----- RESID 43 (E): -0.216 -0.315 -0.789 -0.611 -0.771 0.305 RESID 44 (H): -3.612 0.061 0.959 0.968 -0.303 -0.209 RESID 45 (S): -1.497 0.110 -0.486 2.018 1.497 0.239 RESID 46 (N): -0.178 0.432 1.227 -0.668 -0.762 1.094 RESID 47 (I): -1.850 0.694 -1.219 1.174 -1.802 -0.134 RESID 48 (Q): 2.515 0.104 -1.767 -0.419 -0.297 0.155 RESID 49 (H): 0.001 0.169 0.200 0.523 1.230 -0.678 RESID 50 (F): -1.828 0.393 -0.437 -0.285 1.253 -0.028 RESID 51 (V): 7.664 -0.471 0.088 1.531 -1.938 -0.117 RESID 52 (E): 3.786 -0.620 -0.211 1.271 -1.043 0.358 RESID 53 (K): -5.711 -0.164 -2.399 0.288 -1.844 -0.243 RESID 54 (V): 2.613 0.084 -0.234 -0.491 -1.915 0.138 RESID 55 (V): 4.109 -0.477 0.087 0.181 -2.933 0.461 RESID 56 (F): 2.524 -0.323 -0.442 -0.145 -1.108 0.076 RESID 57 (H): -0.807 -0.073 -0.422 0.122 1.880 0.148 RESID 58 (L): 0.213 -0.140 -2.046 0.530 -1.547 1.618 RESID 59 (H): 0.038 ----- -1.232 3.000 0.854 -2.691 RESID 60 (E): -4.465 -0.050 -2.005 -0.119 -0.315 -0.449 RESID 61 (S): 3.890 -0.144 ----- 0.243 -0.432 0.354 RESID 62 (F): 2.423 -0.121 ----- 2.810 -0.838 0.551 RESID 63 (P): ----- -0.053 0.350 -0.705 -0.104 ----- RESID 64 (R): -4.320 0.021 ----- -0.276 0.356 0.335 RESID 65 (P): ----- -0.352 -1.654 2.006 -0.138 ----- RESID 66 (K): -1.281 -0.202 -0.482 -0.358 0.011 -0.265 RESID 67 (R): 0.023 0.157 -0.409 0.243 -1.495 0.198 RESID 68 (V): 5.185 -0.501 1.530 2.316 -0.479 0.309 RESID 69 (C): 1.529 0.296 ----- 0.600 0.441 0.272 RESID 70 (K): 2.668 -0.023 -1.397 1.794 0.081 0.374 RESID 71 (D): -2.777 0.390 ----- -0.772 2.640 0.050 RESID 72 (P): ----- -0.866 ----- -2.292 -1.099 ----- RESID 73 (P): ----- -0.059 -1.198 -2.654 2.752 ----- RESID 74 (Y): 0.677 0.349 -2.471 -2.045 -3.864 0.643 RESID 75 (K): 1.466 0.629 -0.708 -0.210 -0.639 -0.305 RESID 76 (V): -1.998 -0.237 -0.671 1.440 0.940 0.394 RESID 77 (E): -1.826 -0.001 -0.517 -0.378 -0.021 -0.380 RESID 78 (E): 3.232 -0.136 1.443 -0.022 3.232 -0.572 RESID 79 (S): -1.080 0.240 -0.480 1.034 0.607 -0.592 RESID 80 (G): -4.506 ----- 0.910 0.854 ----- -0.032 RESID 81 (Y): 0.470 0.284 -0.201 -1.166 2.754 0.719 RESID 82 (A): -0.217 -0.033 ----- 0.147 1.377 -0.352 RESID 83 (G): 0.251 ----- -1.081 0.542 ----- -0.040 RESID 84 (F): -3.567 0.136 -0.623 0.195 -1.008 -0.260 RESID 85 (I): -3.367 0.246 ----- -1.799 -1.717 -0.039 RESID 86 (L): -21.542 -0.041 ----- 2.127 -0.379 1.070 RESID 87 (P): ----- 0.612 -0.524 0.112 1.086 ----- RESID 88 (I): 0.221 0.577 1.027 0.049 2.133 0.986 RESID 89 (E): -1.134 -0.067 -1.591 -0.530 0.958 0.842 RESID 90 (V): 0.834 0.032 0.268 0.799 -0.665 0.330 RESID 91 (Y): -2.265 0.160 1.369 -0.948 1.605 -0.371 RESID 92 (F): -1.573 0.482 ----- 1.440 1.084 -0.255 RESID 93 (K): 1.218 0.081 -0.800 -1.071 -0.773 -0.164 RESID 94 (N): -1.891 -0.362 ----- -1.058 -2.158 -0.190 RESID 95 (K): ----- 0.029 0.136 -1.059 -0.645 ----- RESID 96 (E): -1.238 0.203 -2.857 -0.831 1.855 -0.758 RESID 97 (E): -3.795 0.268 ----- -1.393 0.205 -0.380 RESID 98 (P): ----- 0.802 -0.106 -2.157 1.922 ----- RESID 99 (R): 3.218 0.247 0.513 0.323 -0.529 0.075 RESID 100 (K): -3.535 0.317 -0.200 -0.462 -0.908 0.303 RESID 101 (V): -4.295 0.101 -2.040 1.240 -0.252 0.030 RESID 102 (R): -1.712 0.396 -0.888 -1.062 1.653 -0.307 RESID 103 (F): -2.074 0.006 -0.832 1.606 2.461 0.191 RESID 104 (D): 0.133 0.230 -0.797 0.319 0.936 0.081 RESID 105 (Y): 6.048 -0.392 -0.564 0.817 1.066 -0.145 RESID 106 (D): -0.864 -0.155 -1.737 -0.182 -1.661 -0.597 RESID 107 (L): 4.030 -0.632 -2.741 -0.023 -1.981 0.066 RESID 108 (F): -2.542 -0.198 0.432 -0.526 0.057 -1.092 RESID 109 (L): -5.400 -0.320 ----- -1.241 -1.216 -0.014 RESID 111 (L): ----- -0.067 0.383 -0.382 1.000 ----- RESID 112 (E): -3.352 0.118 ----- -0.144 -0.281 -0.042 RESID 113 (G): ----- ----- -0.114 0.051 ----- ----- RESID 114 (H): -0.720 -0.183 ----- 0.596 -1.575 -0.000 RESID 115 (P): ----- -0.158 ----- 1.014 -1.067 ----- RESID 116 (P): ----- ----- 1.115 ----- 0.307 ----- RESID 117 (V): 2.665 -0.465 ----- 1.169 0.241 1.133 RESID 118 (N): ----- 0.012 -0.917 0.052 -0.803 ----- RESID 119 (H): -1.139 -0.246 0.682 1.999 0.700 -0.239 RESID 120 (L): 2.872 -0.198 -1.058 0.742 0.520 -1.066 RESID 121 (R): 5.600 -0.061 -0.198 0.172 1.850 0.808 RESID 122 (C): 5.586 -0.365 0.091 2.288 -1.693 0.132 RESID 123 (E): 2.465 0.157 -0.070 -0.323 0.598 -0.192 RESID 124 (K): -0.772 0.017 0.085 0.343 -0.427 0.245 RESID 125 (L): -2.424 0.021 -0.545 0.843 2.227 -0.035 RESID 126 (T): -1.734 0.237 -0.185 0.845 0.608 0.021 RESID 127 (F): 0.644 -0.117 0.411 0.382 -1.492 0.821 RESID 128 (N): 0.717 0.008 ----- 1.290 1.133 0.109 RESID 129 (N): ----- 0.261 ----- -0.663 1.689 ----- RESID 130 (P): ----- 0.145 0.780 -0.148 -0.241 ----- RESID 131 (T): -2.107 0.170 -0.858 1.047 0.261 0.587 RESID 132 (E): -3.689 0.142 0.446 -0.096 -0.569 -0.034 RESID 133 (D): -3.097 0.021 -0.648 -0.570 1.507 0.512 RESID 134 (F): -0.540 0.479 0.474 -0.312 0.227 0.361 RESID 135 (R): -0.538 -0.206 -0.923 0.288 0.372 0.196 RESID 136 (R): -4.095 -0.065 0.044 0.065 0.211 -0.832 RESID 137 (K): -1.246 -0.059 -1.039 0.763 0.057 -0.303 RESID 138 (L): -1.559 -0.306 0.656 0.130 0.880 -0.033 RESID 139 (L): -1.769 0.094 -1.015 -1.122 -0.126 -0.496 RESID 140 (K): 2.201 0.121 -1.059 -0.644 0.316 -0.426 DATA CS_STAT_INFO N RMS: 3.516 ppm Count: 114 Average Difference: 0.829 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 139 Average Difference: 0.004 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 110 Average Difference: 0.324 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 135 Average Difference: -0.208 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 130 Average Difference: -0.169 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 114 Average Difference: -0.011 +/- 0.564 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.827 -1.027 RESID 4 (M): CA 55.350 55.350 58.174 -2.824 RESID 4 (M): CB 32.880 32.880 33.404 -0.524 RESID 5 (A): N 125.230 125.230 118.566 6.664 RESID 5 (A): HA 4.350 4.350 4.436 -0.086 RESID 5 (A): CA 52.430 52.430 51.866 0.564 RESID 5 (A): CB 19.370 19.370 19.027 0.343 RESID 5 (A): H 8.320 8.320 8.065 0.255 RESID 6 (S): HA 4.490 4.490 4.439 0.051 RESID 6 (S): CA 58.200 58.200 58.528 -0.328 RESID 6 (S): CB 63.700 63.700 63.559 0.141 RESID 7 (S): HA 4.530 4.530 4.749 -0.219 RESID 7 (S): CA 58.200 58.200 57.730 0.471 RESID 7 (S): CB 63.700 63.700 64.259 -0.559 RESID 8 (C): HA 4.610 4.610 4.589 0.021 RESID 8 (C): C 173.500 173.500 172.741 0.759 RESID 8 (C): CA 58.340 58.340 57.525 0.815 RESID 8 (C): CB 28.490 28.490 30.459 -1.970 RESID 9 (A): N 124.700 124.700 125.699 -0.999 RESID 9 (A): HA 4.790 4.790 4.991 -0.201 RESID 9 (A): C 177.400 177.400 176.585 0.815 RESID 9 (A): CA 52.070 52.070 51.514 0.556 RESID 9 (A): CB 20.629 20.629 19.260 1.369 RESID 9 (A): H 7.960 7.960 8.279 -0.319 RESID 10 (V): N 120.124 120.124 124.947 -4.823 RESID 10 (V): HA 4.290 4.290 4.246 0.044 RESID 10 (V): C 173.900 173.900 175.047 -1.147 RESID 10 (V): CA 61.550 61.550 61.747 -0.197 RESID 10 (V): CB 34.900 34.900 33.252 1.648 RESID 10 (V): H 8.424 8.424 8.443 -0.019 RESID 11 (Q): N 125.818 125.818 125.358 0.460 RESID 11 (Q): HA 5.560 5.560 5.450 0.110 RESID 11 (Q): C 175.400 175.400 175.110 0.290 RESID 11 (Q): CA 54.123 54.123 54.343 -0.220 RESID 11 (Q): CB 32.029 32.029 30.946 1.083 RESID 11 (Q): H 8.636 8.636 8.508 0.128 RESID 12 (V): N 119.106 119.106 118.952 0.154 RESID 12 (V): HA 4.630 4.630 4.420 0.210 RESID 12 (V): C 173.800 173.800 174.702 -0.902 RESID 12 (V): CA 59.800 59.800 59.323 0.477 RESID 12 (V): CB 35.711 35.711 33.730 1.980 RESID 12 (V): H 8.827 8.827 9.005 -0.178 RESID 13 (K): N 121.700 121.700 125.919 -4.219 RESID 13 (K): HA 5.200 5.200 5.173 0.027 RESID 13 (K): C 175.030 175.030 176.241 -1.211 RESID 13 (K): CA 55.430 55.430 55.216 0.214 RESID 13 (K): CB 35.920 35.920 34.052 1.868 RESID 13 (K): H 8.234 8.234 8.563 -0.329 RESID 14 (L): N 119.100 119.100 123.899 -4.799 RESID 14 (L): HA 4.950 4.950 5.184 -0.234 RESID 14 (L): C 175.110 175.110 176.672 -1.562 RESID 14 (L): CA 53.357 53.357 53.373 -0.016 RESID 14 (L): CB 46.921 46.921 45.367 1.554 RESID 14 (L): H 8.840 8.840 8.210 0.630 RESID 15 (E): N 120.978 120.978 120.700 0.278 RESID 15 (E): HA 4.990 4.990 4.800 0.190 RESID 15 (E): C 173.800 173.800 174.559 -0.759 RESID 15 (E): CA 55.428 55.428 55.109 0.319 RESID 15 (E): CB 31.826 31.826 33.563 -1.737 RESID 15 (E): H 9.181 9.181 9.145 0.036 RESID 16 (L): N 124.438 124.438 126.093 -1.655 RESID 16 (L): HA 5.110 5.110 5.469 -0.359 RESID 16 (L): C 174.700 174.700 176.034 -1.334 RESID 16 (L): CA 53.076 53.076 52.197 0.879 RESID 16 (L): CB 44.892 44.892 44.330 0.562 RESID 16 (L): H 8.891 8.891 7.770 1.121 RESID 17 (G): N 108.067 108.067 107.951 0.116 RESID 17 (G): C 170.350 170.350 172.230 -1.880 RESID 17 (G): CA 46.984 46.984 45.561 1.423 RESID 17 (G): H 7.227 7.227 8.212 -0.985 RESID 18 (H): N 111.200 111.200 118.501 -7.301 RESID 18 (H): HA 5.620 5.620 5.843 -0.223 RESID 18 (H): C 172.400 172.400 172.719 -0.319 RESID 18 (H): CA 54.940 54.940 55.800 -0.860 RESID 18 (H): CB 34.160 34.160 32.660 1.500 RESID 18 (H): H 8.150 8.150 9.130 -0.980 RESID 19 (R): N 117.800 117.800 122.360 -4.560 RESID 19 (R): HA 5.100 5.100 4.855 0.245 RESID 19 (R): C 175.800 175.800 174.228 1.572 RESID 19 (R): CA 53.500 53.500 54.036 -0.536 RESID 19 (R): CB 34.650 34.650 35.133 -0.483 RESID 19 (R): H 9.010 9.010 8.897 0.113 RESID 20 (A): N 120.390 120.390 121.557 -1.167 RESID 20 (A): HA 5.530 5.530 5.548 -0.018 RESID 20 (A): C 175.800 175.800 175.063 0.737 RESID 20 (A): CA 52.190 52.190 50.954 1.236 RESID 20 (A): CB 23.750 23.750 23.291 0.459 RESID 20 (A): H 8.070 8.070 8.524 -0.454 RESID 21 (Q): N 121.790 121.790 122.015 -0.225 RESID 21 (Q): HA 5.230 5.230 4.838 0.392 RESID 21 (Q): CA 54.330 54.330 53.996 0.334 RESID 21 (Q): CB 32.900 32.900 33.399 -0.499 RESID 21 (Q): H 9.240 9.240 9.085 0.155 RESID 22 (V): HA 3.630 3.630 4.541 -0.911 RESID 22 (V): C 176.500 176.500 175.945 0.555 RESID 22 (V): CA 63.030 63.030 61.165 1.865 RESID 22 (V): CB 31.600 31.600 32.700 -1.100 RESID 23 (R): N 127.840 127.840 127.361 0.479 RESID 23 (R): HA 4.130 4.130 4.463 -0.333 RESID 23 (R): CA 56.600 56.600 55.707 0.893 RESID 23 (R): CB 32.150 32.150 30.730 1.419 RESID 23 (R): H 8.720 8.720 8.019 0.701 RESID 24 (K): HA 4.040 4.040 4.162 -0.122 RESID 24 (K): C 176.960 176.960 176.165 0.795 RESID 24 (K): CA 58.800 58.800 57.795 1.005 RESID 24 (K): CB 32.060 32.060 32.462 -0.402 RESID 25 (K): N 115.870 115.870 118.794 -2.924 RESID 25 (K): HA 4.830 4.830 4.681 0.149 RESID 25 (K): CA 52.960 52.960 53.403 -0.443 RESID 25 (K): CB 35.080 35.080 34.197 0.883 RESID 25 (K): H 7.720 7.720 7.511 0.209 RESID 26 (P): HA 4.830 4.830 4.643 0.187 RESID 26 (P): C 177.400 177.400 176.987 0.413 RESID 26 (P): CA 62.650 62.650 62.809 -0.159 RESID 26 (P): CB 32.390 32.390 32.332 0.058 RESID 27 (T): N 111.270 111.270 115.193 -3.923 RESID 27 (T): HA 4.530 4.530 4.195 0.335 RESID 27 (T): C 177.300 177.300 176.992 0.308 RESID 27 (T): CA 61.300 61.300 61.501 -0.201 RESID 27 (T): CB 71.460 71.460 69.978 1.482 RESID 27 (T): H 8.380 8.380 8.201 0.179 RESID 28 (V): N 121.170 121.170 122.340 -1.170 RESID 28 (V): HA 3.883 3.883 3.798 0.085 RESID 28 (V): C 177.030 177.030 176.073 0.957 RESID 28 (V): CA 65.200 65.200 65.177 0.023 RESID 28 (V): CB 31.400 31.400 31.634 -0.234 RESID 28 (V): H 8.910 8.910 8.540 0.370 RESID 29 (E): N 116.800 116.800 118.746 -1.946 RESID 29 (E): HA 3.920 3.920 4.106 -0.186 RESID 29 (E): C 176.200 176.200 175.727 0.473 RESID 29 (E): CA 57.250 57.250 55.323 1.927 RESID 29 (E): CB 28.170 28.170 29.164 -0.994 RESID 29 (E): H 7.990 7.990 8.006 -0.016 RESID 30 (G): N 105.500 105.500 107.177 -1.677 RESID 30 (G): C 174.900 174.900 173.675 1.225 RESID 30 (G): CA 44.460 44.460 45.182 -0.722 RESID 30 (G): H 7.950 7.950 7.640 0.310 RESID 31 (F): N 119.300 119.300 118.591 0.709 RESID 31 (F): HA 4.760 4.760 4.976 -0.216 RESID 31 (F): C 176.400 176.400 175.947 0.453 RESID 31 (F): CA 55.900 55.900 54.558 1.342 RESID 31 (F): CB 35.500 35.500 39.773 -4.273 RESID 31 (F): H 7.520 7.520 7.353 0.167 RESID 32 (T): N 112.300 112.300 116.055 -3.755 RESID 32 (T): HA 4.330 4.330 4.480 -0.150 RESID 32 (T): C 175.200 175.200 174.425 0.775 RESID 32 (T): CA 62.780 62.780 62.863 -0.083 RESID 32 (T): CB 70.350 70.350 69.984 0.366 RESID 32 (T): H 7.770 7.770 9.127 -1.357 RESID 33 (H): N 121.900 121.900 122.225 -0.325 RESID 33 (H): HA 5.500 5.500 5.267 0.233 RESID 33 (H): C 173.880 173.880 173.763 0.117 RESID 33 (H): CA 56.780 56.780 56.637 0.143 RESID 33 (H): CB 35.640 35.640 31.383 4.257 RESID 33 (H): H 9.110 9.110 8.812 0.298 RESID 34 (D): N 120.300 120.300 125.129 -4.829 RESID 34 (D): HA 5.400 5.400 5.496 -0.096 RESID 34 (D): C 175.100 175.100 175.038 0.062 RESID 34 (D): CA 53.310 53.310 53.956 -0.646 RESID 34 (D): CB 43.100 43.100 43.745 -0.645 RESID 34 (D): H 8.810 8.810 8.821 -0.011 RESID 35 (W): N 119.800 119.800 120.379 -0.579 RESID 35 (W): HA 5.730 5.730 5.496 0.234 RESID 35 (W): C 174.900 174.900 173.320 1.580 RESID 35 (W): CA 54.900 54.900 55.097 -0.197 RESID 35 (W): CB 35.070 35.070 33.020 2.050 RESID 35 (W): H 9.250 9.250 8.895 0.355 RESID 36 (M): N 120.980 120.980 121.456 -0.476 RESID 36 (M): HA 5.750 5.750 5.912 -0.162 RESID 36 (M): C 173.700 173.700 174.294 -0.594 RESID 36 (M): CA 54.830 54.830 54.376 0.454 RESID 36 (M): CB 35.220 35.220 36.712 -1.492 RESID 36 (M): H 9.080 9.080 8.791 0.289 RESID 37 (V): N 126.220 126.220 120.835 5.385 RESID 37 (V): HA 5.310 5.310 5.151 0.159 RESID 37 (V): C 172.300 172.300 174.350 -2.050 RESID 37 (V): CA 58.540 58.540 59.754 -1.214 RESID 37 (V): CB 35.070 35.070 33.815 1.255 RESID 37 (V): H 9.080 9.080 8.801 0.279 RESID 38 (F): N 120.640 120.640 122.472 -1.832 RESID 38 (F): HA 5.970 5.970 5.240 0.730 RESID 38 (F): C 172.960 172.960 175.119 -2.159 RESID 38 (F): CA 56.130 56.130 56.866 -0.736 RESID 38 (F): CB 43.000 43.000 43.235 -0.235 RESID 38 (F): H 8.320 8.320 9.009 -0.689 RESID 39 (V): N 116.500 116.500 121.380 -4.880 RESID 39 (V): HA 5.010 5.010 5.625 -0.615 RESID 39 (V): C 174.700 174.700 174.310 0.390 RESID 39 (V): CA 61.640 61.640 60.005 1.635 RESID 39 (V): CB 35.400 35.400 33.935 1.465 RESID 39 (V): H 8.580 8.580 9.129 -0.549 RESID 40 (R): N 124.100 124.100 123.141 0.959 RESID 40 (R): HA 5.080 5.080 4.729 0.351 RESID 40 (R): C 173.800 173.800 173.719 0.081 RESID 40 (R): CA 54.930 54.930 55.442 -0.512 RESID 40 (R): CB 33.580 33.580 31.964 1.616 RESID 40 (R): H 9.880 9.880 8.641 1.239 RESID 41 (G): N 107.640 107.640 106.186 1.454 RESID 41 (G): CA 43.970 43.970 42.474 1.496 RESID 41 (G): H 8.910 8.910 8.521 0.389 RESID 42 (P): HA 4.490 4.490 4.501 -0.011 RESID 42 (P): C 177.300 177.300 176.742 0.558 RESID 42 (P): CA 62.440 62.440 61.763 0.677 RESID 42 (P): CB 32.110 32.110 32.681 -0.571 RESID 43 (E): N 121.050 121.050 121.453 -0.403 RESID 43 (E): HA 3.790 3.790 3.936 -0.146 RESID 43 (E): C 176.110 176.110 176.228 -0.118 RESID 43 (E): CA 57.850 57.850 58.462 -0.612 RESID 43 (E): CB 27.850 27.850 28.595 -0.745 RESID 43 (E): H 9.060 9.060 8.682 0.378 RESID 44 (H): N 114.100 114.100 115.199 -1.099 RESID 44 (H): HA 4.351 4.351 4.302 0.049 RESID 44 (H): C 175.170 175.170 175.122 0.048 RESID 44 (H): CA 57.650 57.650 57.355 0.295 RESID 44 (H): CB 28.370 28.370 28.811 -0.441 RESID 44 (H): H 8.420 8.420 8.606 -0.186 RESID 45 (S): N 115.540 115.540 117.738 -2.198 RESID 45 (S): HA 4.560 4.560 4.665 -0.105 RESID 45 (S): C 173.700 173.700 173.646 0.054 RESID 45 (S): CA 58.710 58.710 57.513 1.197 RESID 45 (S): CB 65.040 65.040 63.808 1.232 RESID 45 (S): H 7.870 7.870 8.039 -0.169 RESID 46 (N): N 123.900 123.900 124.251 -0.351 RESID 46 (N): HA 5.120 5.120 5.073 0.047 RESID 46 (N): C 176.300 176.300 175.586 0.714 RESID 46 (N): CA 52.690 52.690 52.859 -0.169 RESID 46 (N): CB 38.730 38.730 41.189 -2.459 RESID 46 (N): H 9.480 9.480 8.819 0.661 RESID 47 (I): N 115.240 115.240 120.181 -4.941 RESID 47 (I): HA 3.940 3.940 3.319 0.621 RESID 47 (I): C 176.000 176.000 176.573 -0.573 RESID 47 (I): CA 63.200 63.200 62.580 0.620 RESID 47 (I): CB 36.700 36.700 37.790 -1.090 RESID 47 (I): H 8.170 8.170 8.671 -0.501 RESID 48 (Q): N 123.200 123.200 119.542 3.658 RESID 48 (Q): HA 4.280 4.280 4.051 0.229 RESID 48 (Q): C 175.670 175.670 176.761 -1.091 RESID 48 (Q): CA 57.900 57.900 58.267 -0.367 RESID 48 (Q): CB 26.990 26.990 27.790 -0.800 RESID 48 (Q): H 8.850 8.850 8.516 0.334 RESID 49 (H): N 115.400 115.400 116.720 -1.320 RESID 49 (H): HA 4.570 4.570 4.409 0.161 RESID 49 (H): C 176.380 176.380 177.062 -0.682 RESID 49 (H): CA 58.750 58.750 58.767 -0.017 RESID 49 (H): CB 31.620 31.620 30.744 0.876 RESID 49 (H): H 7.400 7.400 7.505 -0.105 RESID 50 (F): N 109.800 109.800 113.013 -3.213 RESID 50 (F): HA 5.230 5.230 4.946 0.284 RESID 50 (F): C 173.800 173.800 174.161 -0.361 RESID 50 (F): CA 56.660 56.660 56.661 -0.001 RESID 50 (F): CB 41.000 41.000 39.770 1.230 RESID 50 (F): H 7.570 7.570 7.653 -0.083 RESID 51 (V): N 127.810 127.810 121.002 6.808 RESID 51 (V): HA 4.370 4.370 4.854 -0.484 RESID 51 (V): C 174.500 174.500 174.744 -0.244 RESID 51 (V): CA 63.000 63.000 61.417 1.583 RESID 51 (V): CB 33.280 33.280 34.617 -1.337 RESID 51 (V): H 7.810 7.810 8.108 -0.298 RESID 52 (E): N 130.700 130.700 128.381 2.319 RESID 52 (E): HA 3.980 3.980 4.273 -0.293 RESID 52 (E): C 175.400 175.400 175.680 -0.280 RESID 52 (E): CA 58.100 58.100 58.244 -0.144 RESID 52 (E): CB 31.580 31.580 31.171 0.409 RESID 52 (E): H 9.380 9.380 9.016 0.364 RESID 53 (K): N 109.200 109.200 114.843 -5.643 RESID 53 (K): HA 4.800 4.800 4.790 0.010 RESID 53 (K): C 172.300 172.300 174.240 -1.940 RESID 53 (K): CA 54.840 54.840 54.775 0.065 RESID 53 (K): CB 34.250 34.250 35.822 -1.572 RESID 53 (K): H 7.190 7.190 7.765 -0.575 RESID 54 (V): N 120.380 120.380 118.240 2.140 RESID 54 (V): HA 4.770 4.770 5.050 -0.280 RESID 54 (V): C 173.600 173.600 174.063 -0.463 RESID 54 (V): CA 61.040 61.040 61.646 -0.606 RESID 54 (V): CB 34.700 34.700 36.543 -1.843 RESID 54 (V): H 8.450 8.450 8.324 0.126 RESID 55 (V): N 126.920 126.920 125.279 1.641 RESID 55 (V): HA 4.700 4.700 4.994 -0.294 RESID 55 (V): C 173.800 173.800 174.032 -0.232 RESID 55 (V): CA 60.870 60.870 60.806 0.064 RESID 55 (V): CB 34.100 34.100 36.793 -2.693 RESID 55 (V): H 9.260 9.260 9.203 0.057 RESID 56 (F): N 126.130 126.130 124.858 1.272 RESID 56 (F): HA 4.690 4.690 4.992 -0.302 RESID 56 (F): C 174.000 174.000 174.370 -0.370 RESID 56 (F): CA 56.580 56.580 56.821 -0.241 RESID 56 (F): CB 40.890 40.890 42.333 -1.443 RESID 56 (F): H 9.290 9.290 8.991 0.299 RESID 57 (H): N 124.180 124.180 123.929 0.251 RESID 57 (H): HA 4.800 4.800 4.996 -0.196 RESID 57 (H): C 174.700 174.700 174.823 -0.123 RESID 57 (H): CA 55.320 55.320 55.079 0.241 RESID 57 (H): CB 30.100 30.100 29.066 1.034 RESID 57 (H): H 8.690 8.690 8.537 0.153 RESID 58 (L): N 122.050 122.050 123.547 -1.497 RESID 58 (L): HA 4.240 4.240 4.361 -0.121 RESID 58 (L): C 174.400 174.400 176.952 -2.552 RESID 58 (L): CA 55.410 55.410 54.901 0.509 RESID 58 (L): CB 41.160 41.160 42.398 -1.238 RESID 58 (L): H 9.050 9.050 8.331 0.719 RESID 59 (H): N 118.510 118.510 118.073 0.437 RESID 59 (H): C 175.300 175.300 176.609 -1.309 RESID 59 (H): CA 59.110 59.110 56.334 2.776 RESID 59 (H): CB 30.930 30.930 30.720 0.210 RESID 59 (H): H 5.160 5.160 7.755 -2.595 RESID 60 (E): N 122.190 122.190 125.776 -3.586 RESID 60 (E): HA 3.960 3.960 3.986 -0.026 RESID 60 (E): C 175.130 175.130 177.126 -1.996 RESID 60 (E): CA 59.010 59.010 59.397 -0.387 RESID 60 (E): CB 28.820 28.820 28.577 0.243 RESID 60 (E): H 7.960 7.960 8.435 -0.475 RESID 61 (S): N 116.940 116.940 112.902 4.038 RESID 61 (S): HA 4.200 4.200 4.370 -0.170 RESID 61 (S): CA 60.010 60.010 58.993 1.017 RESID 61 (S): CB 63.140 63.140 63.547 -0.407 RESID 61 (S): H 8.540 8.540 8.070 0.470 RESID 62 (F): N 123.700 123.700 122.001 1.699 RESID 62 (F): HA 4.550 4.550 4.682 -0.132 RESID 62 (F): CA 57.940 57.940 55.776 2.164 RESID 62 (F): CB 38.400 38.400 38.936 -0.536 RESID 62 (F): H 8.640 8.640 8.148 0.492 RESID 63 (P): HA 4.410 4.410 4.466 -0.056 RESID 63 (P): C 176.400 176.400 176.005 0.395 RESID 63 (P): CA 62.600 62.600 63.344 -0.744 RESID 63 (P): CB 31.860 31.860 32.037 -0.177 RESID 64 (R): N 116.840 116.840 120.105 -3.265 RESID 64 (R): HA 4.100 4.100 4.117 -0.017 RESID 64 (R): CA 55.610 55.610 56.129 -0.519 RESID 64 (R): CB 28.830 28.830 28.852 -0.022 RESID 64 (R): H 8.890 8.890 8.559 0.331 RESID 65 (P): HA 3.990 3.990 4.409 -0.419 RESID 65 (P): C 175.800 175.800 177.007 -1.207 RESID 65 (P): CA 65.810 65.810 63.899 1.911 RESID 65 (P): CB 31.880 31.880 32.001 -0.121 RESID 66 (K): N 119.035 119.035 120.314 -1.279 RESID 66 (K): HA 4.610 4.610 5.100 -0.490 RESID 66 (K): C 175.400 175.400 175.855 -0.455 RESID 66 (K): CA 55.453 55.453 55.512 -0.059 RESID 66 (K): CB 31.730 31.730 32.160 -0.430 RESID 66 (K): H 7.630 7.630 7.905 -0.275 RESID 67 (R): N 127.394 127.394 128.202 -0.808 RESID 67 (R): HA 4.740 4.740 4.658 0.082 RESID 67 (R): C 174.500 174.500 175.009 -0.509 RESID 67 (R): CA 52.800 52.800 52.611 0.189 RESID 67 (R): CB 29.714 29.714 30.423 -0.709 RESID 67 (R): H 8.855 8.855 8.930 -0.075 RESID 68 (V): N 124.388 124.388 120.686 3.702 RESID 68 (V): HA 4.580 4.580 5.077 -0.497 RESID 68 (V): C 176.850 176.850 175.577 1.273 RESID 68 (V): CA 62.073 62.073 60.453 1.620 RESID 68 (V): CB 33.604 33.604 33.121 0.483 RESID 68 (V): H 8.681 8.681 8.454 0.227 RESID 69 (C): N 127.080 127.080 126.527 0.553 RESID 69 (C): HA 5.070 5.070 4.790 0.280 RESID 69 (C): CA 58.346 58.346 57.937 0.409 RESID 69 (C): CB 30.770 30.770 29.823 0.947 RESID 69 (C): H 9.455 9.455 9.159 0.296 RESID 70 (K): N 125.480 125.480 122.778 2.702 RESID 70 (K): HA 4.490 4.490 4.567 -0.078 RESID 70 (K): C 174.300 174.300 175.691 -1.391 RESID 70 (K): CA 57.760 57.760 56.340 1.420 RESID 70 (K): CB 33.170 33.170 33.316 -0.146 RESID 70 (K): H 9.050 9.050 8.684 0.366 RESID 71 (D): N 116.940 116.940 119.808 -2.868 RESID 71 (D): HA 5.100 5.100 4.710 0.390 RESID 71 (D): CA 51.080 51.080 51.959 -0.879 RESID 71 (D): CB 43.380 43.380 40.778 2.602 RESID 71 (D): H 7.620 7.620 7.557 0.063 RESID 72 (P): HA 3.260 3.260 4.149 -0.889 RESID 72 (P): CA 60.650 60.650 62.849 -2.199 RESID 72 (P): CB 30.040 30.040 30.914 -0.874 RESID 73 (P): HA 4.100 4.100 4.152 -0.052 RESID 73 (P): C 174.700 174.700 175.937 -1.237 RESID 73 (P): CA 61.690 61.690 64.342 -2.652 RESID 73 (P): CB 34.040 34.040 31.310 2.730 RESID 74 (Y): N 125.400 125.400 124.626 0.774 RESID 74 (Y): HA 4.850 4.850 4.546 0.304 RESID 74 (Y): C 172.900 172.900 175.507 -2.607 RESID 74 (Y): CA 55.670 55.670 57.753 -2.083 RESID 74 (Y): CB 35.400 35.400 39.464 -4.064 RESID 74 (Y): H 8.960 8.960 8.313 0.647 RESID 75 (K): N 121.400 121.400 119.385 2.015 RESID 75 (K): HA 5.590 5.590 5.067 0.523 RESID 75 (K): C 173.800 173.800 174.327 -0.527 RESID 75 (K): CA 54.650 54.650 54.650 -0.000 RESID 75 (K): CB 35.890 35.890 36.743 -0.853 RESID 75 (K): H 7.670 7.670 7.978 -0.308 RESID 76 (V): N 119.800 119.800 120.786 -0.986 RESID 76 (V): HA 3.890 3.890 4.142 -0.252 RESID 76 (V): C 173.900 173.900 174.327 -0.427 RESID 76 (V): CA 61.730 61.730 60.544 1.186 RESID 76 (V): CB 35.540 35.540 35.207 0.333 RESID 76 (V): H 8.180 8.180 7.795 0.385 RESID 77 (E): N 126.190 126.190 127.166 -0.976 RESID 77 (E): HA 4.950 4.950 4.884 0.066 RESID 77 (E): C 174.700 174.700 175.021 -0.321 RESID 77 (E): CA 54.940 54.940 55.266 -0.326 RESID 77 (E): CB 31.550 31.550 31.255 0.295 RESID 77 (E): H 8.270 8.270 8.581 -0.311 RESID 78 (E): N 126.180 126.180 123.936 2.244 RESID 78 (E): HA 4.450 4.450 4.598 -0.148 RESID 78 (E): C 175.400 175.400 173.912 1.488 RESID 78 (E): CA 54.042 54.042 53.847 0.195 RESID 78 (E): CB 37.100 37.100 33.823 3.277 RESID 78 (E): H 7.870 7.870 8.343 -0.473 RESID 79 (S): N 112.109 112.109 113.324 -1.215 RESID 79 (S): HA 5.560 5.560 5.334 0.226 RESID 79 (S): C 172.490 172.490 173.270 -0.780 RESID 79 (S): CA 57.754 57.754 56.597 1.157 RESID 79 (S): CB 65.861 65.861 65.308 0.553 RESID 79 (S): H 7.714 7.714 8.355 -0.641 RESID 80 (G): N 106.048 106.048 110.597 -4.549 RESID 80 (G): C 172.630 172.630 171.962 0.668 RESID 80 (G): CA 46.570 46.570 45.610 0.960 RESID 80 (G): H 8.828 8.828 9.004 -0.176 RESID 81 (Y): N 115.280 115.280 114.111 1.169 RESID 81 (Y): HA 5.680 5.680 5.240 0.440 RESID 81 (Y): C 174.100 174.100 173.884 0.216 RESID 81 (Y): CA 55.500 55.500 57.076 -1.576 RESID 81 (Y): CB 41.340 41.340 39.494 1.846 RESID 81 (Y): H 8.770 8.770 8.111 0.659 RESID 82 (A): N 122.350 122.350 122.504 -0.154 RESID 82 (A): HA 4.400 4.400 4.482 -0.082 RESID 82 (A): CA 52.040 52.040 51.619 0.421 RESID 82 (A): CB 22.400 22.400 21.105 1.295 RESID 82 (A): H 7.160 7.160 7.305 -0.145 RESID 83 (G): N 107.100 107.100 106.951 0.149 RESID 83 (G): C 172.500 172.500 173.577 -1.077 RESID 83 (G): CA 44.610 44.610 44.199 0.411 RESID 83 (G): H 8.220 8.220 8.267 -0.047 RESID 84 (F): N 111.660 111.660 115.601 -3.941 RESID 84 (F): HA 4.690 4.690 4.578 0.112 RESID 84 (F): C 172.460 172.460 173.109 -0.649 RESID 84 (F): CA 56.500 56.500 56.211 0.289 RESID 84 (F): CB 38.580 38.580 39.707 -1.127 RESID 84 (F): H 7.700 7.700 7.915 -0.215 RESID 85 (I): N 117.810 117.810 121.211 -3.401 RESID 85 (I): HA 4.310 4.310 4.131 0.179 RESID 85 (I): CA 59.340 59.340 61.155 -1.815 RESID 85 (I): CB 35.260 35.260 37.025 -1.765 RESID 85 (I): H 8.340 8.340 8.380 -0.040 RESID 86 (L): N 108.130 108.130 129.559 -21.429 RESID 86 (L): HA 4.980 4.980 5.086 -0.106 RESID 86 (L): CA 53.200 53.200 51.165 2.035 RESID 86 (L): CB 45.300 45.300 45.448 -0.148 RESID 86 (L): H 9.900 9.900 8.843 1.057 RESID 87 (P): HA 5.100 5.100 4.537 0.563 RESID 87 (P): C 175.340 175.340 175.847 -0.507 RESID 87 (P): CA 63.110 63.110 62.661 0.449 RESID 87 (P): CB 31.560 31.560 30.413 1.147 RESID 88 (I): N 126.000 126.000 125.876 0.124 RESID 88 (I): HA 4.790 4.790 4.415 0.375 RESID 88 (I): C 176.100 176.100 175.021 1.079 RESID 88 (I): CA 60.560 60.560 60.295 0.265 RESID 88 (I): CB 42.000 42.000 40.323 1.677 RESID 88 (I): H 9.380 9.380 8.521 0.859 RESID 89 (E): N 123.900 123.900 123.480 0.420 RESID 89 (E): HA 5.200 5.200 5.087 0.113 RESID 89 (E): C 173.800 173.800 175.212 -1.412 RESID 89 (E): CA 53.970 53.970 54.255 -0.285 RESID 89 (E): CB 34.380 34.380 32.835 1.545 RESID 89 (E): H 9.320 9.320 8.852 0.468 RESID 90 (V): N 123.980 123.980 123.204 0.776 RESID 90 (V): HA 4.160 4.160 4.072 0.088 RESID 90 (V): C 174.800 174.800 174.697 0.103 RESID 90 (V): CA 61.990 61.990 61.185 0.805 RESID 90 (V): CB 32.490 32.490 31.636 0.854 RESID 90 (V): H 8.630 8.630 8.074 0.556 RESID 91 (Y): N 124.230 124.230 127.000 -2.770 RESID 91 (Y): HA 4.660 4.660 4.323 0.337 RESID 91 (Y): C 176.800 176.800 175.738 1.062 RESID 91 (Y): CA 56.700 56.700 58.055 -1.355 RESID 91 (Y): CB 40.240 40.240 38.988 1.252 RESID 91 (Y): H 8.640 8.640 8.894 -0.254 RESID 92 (F): N 121.200 121.200 121.334 -0.134 RESID 92 (F): HA 5.660 5.660 5.281 0.379 RESID 92 (F): CA 56.510 56.510 54.897 1.613 RESID 92 (F): CB 42.700 42.700 42.731 -0.031 RESID 92 (F): H 8.750 8.750 9.188 -0.438 RESID 93 (K): N 123.450 123.450 121.935 1.515 RESID 93 (K): HA 4.600 4.600 4.686 -0.086 RESID 93 (K): C 174.200 174.200 175.098 -0.898 RESID 93 (K): CA 55.180 55.180 55.524 -0.344 RESID 93 (K): CB 31.680 31.680 32.220 -0.540 RESID 93 (K): H 8.560 8.560 8.907 -0.347 RESID 94 (N): N 118.800 118.800 122.839 -4.039 RESID 94 (N): HA 4.440 4.440 4.713 -0.273 RESID 94 (N): CA 51.210 51.210 52.478 -1.268 RESID 94 (N): CB 39.800 39.800 39.523 0.277 RESID 94 (N): H 7.820 7.820 8.089 -0.269 RESID 95 (K): HA 4.330 4.330 4.475 -0.145 RESID 95 (K): C 175.800 175.800 175.941 -0.141 RESID 95 (K): CA 56.210 56.210 55.605 0.605 RESID 95 (K): CB 33.010 33.010 33.249 -0.239 RESID 96 (E): N 118.330 118.330 119.606 -1.276 RESID 96 (E): HA 4.510 4.510 4.256 0.254 RESID 96 (E): C 173.200 173.200 175.395 -2.195 RESID 96 (E): CA 54.100 54.100 55.267 -1.167 RESID 96 (E): CB 31.470 31.470 29.430 2.040 RESID 96 (E): H 7.120 7.120 7.609 -0.489 RESID 97 (E): N 115.630 115.630 119.234 -3.604 RESID 97 (E): HA 4.430 4.430 4.197 0.233 RESID 97 (E): CA 54.860 54.860 55.687 -0.827 RESID 97 (E): CB 29.270 29.270 28.637 0.633 RESID 97 (E): H 8.060 8.060 8.285 -0.225 RESID 98 (P): HA 5.000 5.000 4.263 0.737 RESID 98 (P): C 175.900 175.900 176.388 -0.488 RESID 98 (P): CA 62.160 62.160 64.055 -1.895 RESID 98 (P): CB 34.000 34.000 32.212 1.788 RESID 99 (R): N 122.800 122.800 119.942 2.858 RESID 99 (R): HA 4.630 4.630 4.396 0.234 RESID 99 (R): C 175.800 175.800 175.648 0.152 RESID 99 (R): CA 56.490 56.490 56.867 -0.377 RESID 99 (R): CB 30.410 30.410 30.694 -0.284 RESID 99 (R): H 8.602 8.602 8.742 -0.140 RESID 100 (K): N 113.220 113.220 116.396 -3.176 RESID 100 (K): HA 4.940 4.940 4.237 0.703 RESID 100 (K): C 174.100 174.100 174.178 -0.078 RESID 100 (K): CA 53.910 53.910 54.429 -0.519 RESID 100 (K): CB 34.720 34.720 35.612 -0.892 RESID 100 (K): H 7.650 7.650 7.424 0.226 RESID 101 (V): N 116.230 116.230 121.413 -5.183 RESID 101 (V): HA 4.270 4.270 4.071 0.199 RESID 101 (V): C 171.600 171.600 173.571 -1.971 RESID 101 (V): CA 60.260 60.260 59.174 1.086 RESID 101 (V): CB 35.180 35.180 34.947 0.233 RESID 101 (V): H 8.120 8.120 7.593 0.527 RESID 102 (R): N 124.980 124.980 128.129 -3.149 RESID 102 (R): HA 5.160 5.160 4.615 0.545 RESID 102 (R): C 174.340 174.340 175.260 -0.920 RESID 102 (R): CA 53.750 53.750 54.833 -1.083 RESID 102 (R): CB 33.350 33.350 31.143 2.207 RESID 102 (R): H 7.930 7.930 8.267 -0.337 RESID 103 (F): N 124.590 124.590 127.146 -2.556 RESID 103 (F): HA 4.792 4.792 4.728 0.064 RESID 103 (F): C 174.280 174.280 174.962 -0.682 RESID 103 (F): CA 55.980 55.980 54.302 1.678 RESID 103 (F): CB 42.250 42.250 39.465 2.785 RESID 103 (F): H 9.390 9.390 9.096 0.294 RESID 104 (D): N 124.700 124.700 124.430 0.270 RESID 104 (D): HA 4.799 4.799 4.458 0.341 RESID 104 (D): C 174.500 174.500 175.016 -0.516 RESID 104 (D): CA 54.390 54.390 53.971 0.419 RESID 104 (D): CB 40.230 40.230 39.337 0.893 RESID 104 (D): H 9.010 9.010 8.758 0.252 RESID 105 (Y): N 129.840 129.840 123.769 6.071 RESID 105 (Y): HA 4.100 4.100 4.509 -0.409 RESID 105 (Y): C 173.100 173.100 173.807 -0.707 RESID 105 (Y): CA 58.680 58.680 57.874 0.806 RESID 105 (Y): CB 41.850 41.850 41.128 0.722 RESID 105 (Y): H 8.140 8.140 8.257 -0.117 RESID 106 (D): N 126.800 126.800 127.610 -0.810 RESID 106 (D): HA 4.220 4.220 4.424 -0.204 RESID 106 (D): C 172.900 172.900 174.610 -1.710 RESID 106 (D): CA 53.510 53.510 53.386 0.124 RESID 106 (D): CB 39.500 39.500 41.143 -1.643 RESID 106 (D): H 7.730 7.730 8.300 -0.570 RESID 107 (L): N 132.150 132.150 128.328 3.822 RESID 107 (L): HA 2.840 2.840 3.434 -0.594 RESID 107 (L): C 172.100 172.100 174.842 -2.742 RESID 107 (L): CA 53.700 53.700 53.856 -0.156 RESID 107 (L): CB 39.240 39.240 40.547 -1.308 RESID 107 (L): H 7.770 7.770 7.578 0.192 RESID 108 (F): N 118.960 118.960 122.036 -3.076 RESID 108 (F): HA 4.690 4.690 4.907 -0.217 RESID 108 (F): C 174.300 174.300 173.725 0.575 RESID 108 (F): CA 54.690 54.690 55.434 -0.745 RESID 108 (F): CB 40.290 40.290 40.760 -0.470 RESID 108 (F): H 6.060 6.060 7.146 -1.086 RESID 109 (L): N 118.900 118.900 121.837 -2.937 RESID 109 (L): HA 4.400 4.400 4.834 -0.434 RESID 109 (L): CA 52.160 52.160 53.209 -1.049 RESID 109 (L): CB 43.080 43.080 44.904 -1.824 RESID 109 (L): H 8.388 8.388 8.235 0.153 RESID 111 (L): HA 4.440 4.440 4.363 0.077 RESID 111 (L): C 177.300 177.300 176.941 0.359 RESID 111 (L): CA 54.220 54.220 55.241 -1.021 RESID 111 (L): CB 43.870 43.870 42.516 1.354 RESID 112 (E): N 120.660 120.660 123.155 -2.495 RESID 112 (E): HA 4.170 4.170 4.050 0.120 RESID 112 (E): CA 58.460 58.460 58.346 0.114 RESID 112 (E): CB 29.690 29.690 30.180 -0.490 RESID 112 (E): H 8.780 8.780 8.652 0.128 RESID 113 (G): C 173.900 173.900 173.780 0.120 RESID 113 (G): CA 44.950 44.950 44.998 -0.048 RESID 114 (H): N 120.890 120.890 118.524 2.366 RESID 114 (H): HA 4.906 4.906 5.033 -0.127 RESID 114 (H): CA 54.770 54.770 53.162 1.608 RESID 114 (H): CB 30.590 30.590 30.346 0.244 RESID 114 (H): H 7.934 7.934 7.662 0.272 RESID 115 (P): HA 4.800 4.800 4.594 0.206 RESID 115 (P): CA 62.090 62.090 60.929 1.161 RESID 115 (P): CB 30.680 30.680 31.948 -1.268 RESID 116 (P): C 176.600 176.600 175.628 0.972 RESID 116 (P): CB 32.300 32.300 32.318 -0.018 RESID 117 (V): N 127.480 127.480 126.678 0.802 RESID 117 (V): HA 3.790 3.790 4.369 -0.579 RESID 117 (V): CA 62.700 62.700 61.914 0.785 RESID 117 (V): CB 33.200 33.200 33.622 -0.422 RESID 117 (V): H 8.890 8.890 8.028 0.862 RESID 118 (N): HA 4.990 4.990 5.002 -0.012 RESID 118 (N): C 172.700 172.700 173.595 -0.895 RESID 118 (N): CA 53.360 53.360 53.564 -0.204 RESID 118 (N): CB 39.200 39.200 40.013 -0.813 RESID 119 (H): N 124.930 124.930 126.053 -1.123 RESID 119 (H): HA 4.820 4.820 5.070 -0.250 RESID 119 (H): C 173.500 173.500 172.846 0.654 RESID 119 (H): CA 56.970 56.970 54.893 2.077 RESID 119 (H): CB 34.670 34.670 33.935 0.735 RESID 119 (H): H 8.790 8.790 9.029 -0.239 RESID 120 (L): N 128.280 128.280 124.777 3.503 RESID 120 (L): HA 4.950 4.950 5.049 -0.099 RESID 120 (L): C 174.030 174.030 175.528 -1.498 RESID 120 (L): CA 54.440 54.440 53.513 0.927 RESID 120 (L): CB 46.600 46.600 46.034 0.566 RESID 120 (L): H 7.460 7.460 8.516 -1.056 RESID 121 (R): N 128.060 128.060 123.145 4.915 RESID 121 (R): HA 4.640 4.640 4.680 -0.040 RESID 121 (R): C 173.400 173.400 173.679 -0.279 RESID 121 (R): CA 54.360 54.360 54.258 0.102 RESID 121 (R): CB 34.260 34.260 32.454 1.806 RESID 121 (R): H 9.860 9.860 8.879 0.981 RESID 122 (C): N 125.290 125.290 118.083 7.207 RESID 122 (C): HA 5.020 5.020 5.020 -0.000 RESID 122 (C): C 174.600 174.600 173.975 0.625 RESID 122 (C): CA 58.290 58.290 56.623 1.667 RESID 122 (C): CB 28.030 28.030 30.308 -2.278 RESID 122 (C): H 8.835 8.835 8.638 0.197 RESID 123 (E): N 125.920 125.920 124.609 1.311 RESID 123 (E): HA 4.680 4.680 4.552 0.128 RESID 123 (E): C 174.500 174.500 174.453 0.047 RESID 123 (E): CA 54.420 54.420 54.742 -0.322 RESID 123 (E): CB 32.583 32.583 32.945 -0.362 RESID 123 (E): H 8.970 8.970 8.544 0.426 RESID 124 (K): N 121.837 121.837 122.410 -0.573 RESID 124 (K): HA 4.960 4.960 5.020 -0.060 RESID 124 (K): C 175.700 175.700 175.691 0.009 RESID 124 (K): CA 55.357 55.357 54.923 0.434 RESID 124 (K): CB 34.189 34.189 34.900 -0.711 RESID 124 (K): H 8.652 8.652 8.368 0.284 RESID 125 (L): N 127.000 127.000 128.785 -1.785 RESID 125 (L): HA 4.650 4.650 4.632 0.018 RESID 125 (L): C 175.110 175.110 175.466 -0.356 RESID 125 (L): CA 53.854 53.854 53.894 -0.040 RESID 125 (L): CB 44.267 44.267 43.802 0.465 RESID 125 (L): H 9.175 9.175 9.170 0.005 RESID 126 (T): N 117.779 117.779 119.353 -1.574 RESID 126 (T): HA 4.650 4.650 4.624 0.026 RESID 126 (T): C 173.200 173.200 173.539 -0.339 RESID 126 (T): CA 62.036 62.036 61.373 0.663 RESID 126 (T): CB 70.284 70.284 69.429 0.855 RESID 126 (T): H 8.331 8.331 8.388 -0.057 RESID 127 (F): N 126.576 126.576 125.769 0.807 RESID 127 (F): HA 4.590 4.590 4.682 -0.092 RESID 127 (F): C 174.860 174.860 174.337 0.523 RESID 127 (F): CA 56.864 56.864 56.625 0.239 RESID 127 (F): CB 39.000 39.000 40.006 -1.006 RESID 127 (F): H 9.051 9.051 8.965 0.086 RESID 128 (N): N 123.040 123.040 124.069 -1.029 RESID 128 (N): HA 4.620 4.620 4.720 -0.100 RESID 128 (N): CA 54.480 54.480 53.909 0.571 RESID 128 (N): CB 39.460 39.460 38.923 0.537 RESID 128 (N): H 8.880 8.880 8.795 0.085 RESID 129 (N): HA 4.760 4.760 4.572 0.188 RESID 129 (N): CA 52.900 52.900 53.473 -0.573 RESID 129 (N): CB 38.730 38.730 37.400 1.330 RESID 130 (P): HA 4.790 4.790 4.703 0.087 RESID 130 (P): C 177.470 177.470 176.240 1.230 RESID 130 (P): CA 62.574 62.574 62.349 0.225 RESID 130 (P): CB 32.310 32.310 33.435 -1.125 RESID 131 (T): N 113.400 113.400 114.798 -1.398 RESID 131 (T): HA 4.300 4.300 4.199 0.101 RESID 131 (T): C 175.200 175.200 176.006 -0.806 RESID 131 (T): CA 62.200 62.200 62.771 -0.571 RESID 131 (T): CB 70.600 70.600 70.622 -0.022 RESID 131 (T): H 8.950 8.950 9.320 -0.370 RESID 132 (E): N 122.199 122.199 126.824 -4.625 RESID 132 (E): HA 4.010 4.010 4.037 -0.027 RESID 132 (E): C 178.700 178.700 178.286 0.414 RESID 132 (E): CA 60.294 60.294 60.315 -0.021 RESID 132 (E): CB 29.161 29.161 29.688 -0.527 RESID 132 (E): H 8.932 8.932 9.061 -0.129 RESID 133 (D): N 116.324 116.324 119.576 -3.252 RESID 133 (D): HA 4.330 4.330 4.379 -0.049 RESID 133 (D): C 177.800 177.800 178.500 -0.700 RESID 133 (D): CA 57.546 57.546 58.045 -0.499 RESID 133 (D): CB 41.823 41.823 40.577 1.246 RESID 133 (D): H 8.490 8.490 8.028 0.462 RESID 134 (F): N 119.914 119.914 121.379 -1.465 RESID 134 (F): HA 4.610 4.610 4.242 0.368 RESID 134 (F): C 177.300 177.300 177.111 0.189 RESID 134 (F): CA 59.538 59.538 59.682 -0.144 RESID 134 (F): CB 39.200 39.200 39.005 0.195 RESID 134 (F): H 7.787 7.787 7.439 0.348 RESID 135 (R): N 119.794 119.794 119.715 0.079 RESID 135 (R): HA 3.350 3.350 3.621 -0.271 RESID 135 (R): C 177.370 177.370 178.356 -0.986 RESID 135 (R): CA 60.376 60.376 60.068 0.308 RESID 135 (R): CB 30.396 30.396 30.079 0.317 RESID 135 (R): H 9.087 9.087 8.421 0.666 RESID 136 (R): N 114.554 114.554 118.481 -3.927 RESID 136 (R): HA 3.820 3.820 3.880 -0.060 RESID 136 (R): C 178.950 178.950 178.747 0.203 RESID 136 (R): CA 59.800 59.800 59.906 -0.106 RESID 136 (R): CB 30.217 30.217 30.081 0.136 RESID 136 (R): H 7.747 7.747 8.454 -0.707 RESID 137 (K): N 118.298 118.298 119.584 -1.286 RESID 137 (K): HA 3.900 3.900 3.986 -0.086 RESID 137 (K): C 177.980 177.980 178.967 -0.987 RESID 137 (K): CA 60.395 60.395 59.606 0.789 RESID 137 (K): CB 32.447 32.447 32.362 0.085 RESID 137 (K): H 7.154 7.154 7.499 -0.345 RESID 138 (L): N 117.159 117.159 118.612 -1.453 RESID 138 (L): HA 3.420 3.420 3.674 -0.254 RESID 138 (L): C 179.100 179.100 178.696 0.404 RESID 138 (L): CA 57.231 57.231 57.277 -0.046 RESID 138 (L): CB 42.328 42.328 41.313 1.015 RESID 138 (L): H 7.709 7.709 7.778 -0.069 RESID 139 (L): N 115.158 115.158 117.105 -1.947 RESID 139 (L): HA 4.150 4.150 4.080 0.070 RESID 139 (L): C 177.600 177.600 178.713 -1.113 RESID 139 (L): CA 55.529 55.529 56.688 -1.159 RESID 139 (L): CB 41.744 41.744 41.825 -0.081 RESID 139 (L): H 7.507 7.507 7.788 -0.281 RESID 140 (K): N 120.256 120.256 118.429 1.827 RESID 140 (K): HA 4.110 4.110 3.966 0.144 RESID 140 (K): C 175.800 175.800 177.176 -1.376 RESID 140 (K): CA 57.052 57.052 57.730 -0.678 RESID 140 (K): CB 32.646 32.646 32.242 0.404 RESID 140 (K): H 7.304 7.304 7.696 -0.392 N HA C CA CB H RESID 5 (A): 6.664 -0.086 ----- 0.564 0.343 0.255 RESID 6 (S): ----- 0.051 ----- -0.328 0.141 ----- RESID 7 (S): ----- -0.219 ----- 0.471 -0.559 ----- RESID 8 (C): ----- 0.021 0.759 0.815 -1.970 ----- RESID 9 (A): -0.999 -0.201 0.815 0.556 1.369 -0.319 RESID 10 (V): -4.823 0.044 -1.147 -0.197 1.648 -0.019 RESID 11 (Q): 0.460 0.110 0.290 -0.220 1.083 0.128 RESID 12 (V): 0.154 0.210 -0.902 0.477 1.980 -0.178 RESID 13 (K): -4.219 0.027 -1.211 0.214 1.868 -0.329 RESID 14 (L): -4.799 -0.234 -1.562 -0.016 1.554 0.630 RESID 15 (E): 0.278 0.190 -0.759 0.319 -1.737 0.036 RESID 16 (L): -1.655 -0.359 -1.334 0.879 0.562 1.121 RESID 17 (G): 0.116 ----- -1.880 1.423 ----- -0.985 RESID 18 (H): -7.301 -0.223 -0.319 -0.860 1.500 -0.980 RESID 19 (R): -4.560 0.245 1.572 -0.536 -0.483 0.113 RESID 20 (A): -1.167 -0.018 0.737 1.236 0.459 -0.454 RESID 21 (Q): -0.225 0.392 ----- 0.334 -0.499 0.155 RESID 22 (V): ----- -0.911 0.555 1.865 -1.100 ----- RESID 23 (R): 0.479 -0.333 ----- 0.893 1.419 0.701 RESID 24 (K): ----- -0.122 0.795 1.005 -0.402 ----- RESID 25 (K): -2.924 0.149 ----- -0.443 0.883 0.209 RESID 26 (P): ----- 0.187 0.413 -0.159 0.058 ----- RESID 27 (T): -3.923 0.335 0.308 -0.201 1.482 0.179 RESID 28 (V): -1.170 0.085 0.957 0.023 -0.234 0.370 RESID 29 (E): -1.946 -0.186 0.473 1.927 -0.994 -0.016 RESID 30 (G): -1.677 ----- 1.225 -0.722 ----- 0.310 RESID 31 (F): 0.709 -0.216 0.453 1.342 -4.273 0.167 RESID 32 (T): -3.755 -0.150 0.775 -0.083 0.366 -1.357 RESID 33 (H): -0.325 0.233 0.117 0.143 4.257 0.298 RESID 34 (D): -4.829 -0.096 0.062 -0.646 -0.645 -0.011 RESID 35 (W): -0.579 0.234 1.580 -0.197 2.050 0.355 RESID 36 (M): -0.476 -0.162 -0.594 0.454 -1.492 0.289 RESID 37 (V): 5.385 0.159 -2.050 -1.214 1.255 0.279 RESID 38 (F): -1.832 0.730 -2.159 -0.736 -0.235 -0.689 RESID 39 (V): -4.880 -0.615 0.390 1.635 1.465 -0.549 RESID 40 (R): 0.959 0.351 0.081 -0.512 1.616 1.239 RESID 41 (G): 1.454 ----- ----- 1.496 ----- 0.389 RESID 42 (P): ----- -0.011 0.558 0.677 -0.571 ----- RESID 43 (E): -0.403 -0.146 -0.118 -0.612 -0.745 0.378 RESID 44 (H): -1.099 0.049 0.048 0.295 -0.441 -0.186 RESID 45 (S): -2.198 -0.105 0.054 1.197 1.232 -0.169 RESID 46 (N): -0.351 0.047 0.714 -0.169 -2.459 0.661 RESID 47 (I): -4.941 0.621 -0.573 0.620 -1.090 -0.501 RESID 48 (Q): 3.658 0.229 -1.091 -0.367 -0.800 0.334 RESID 49 (H): -1.320 0.161 -0.682 -0.017 0.876 -0.105 RESID 50 (F): -3.213 0.284 -0.361 -0.001 1.230 -0.083 RESID 51 (V): 6.808 -0.484 -0.244 1.583 -1.337 -0.298 RESID 52 (E): 2.319 -0.293 -0.280 -0.144 0.409 0.364 RESID 53 (K): -5.643 0.010 -1.940 0.065 -1.572 -0.575 RESID 54 (V): 2.140 -0.280 -0.463 -0.606 -1.843 0.126 RESID 55 (V): 1.641 -0.294 -0.232 0.064 -2.693 0.057 RESID 56 (F): 1.272 -0.302 -0.370 -0.241 -1.443 0.299 RESID 57 (H): 0.251 -0.196 -0.123 0.241 1.034 0.153 RESID 58 (L): -1.497 -0.121 -2.552 0.509 -1.238 0.719 RESID 59 (H): 0.437 ----- -1.309 2.776 0.210 -2.595 RESID 60 (E): -3.586 -0.026 -1.996 -0.387 0.243 -0.475 RESID 61 (S): 4.038 -0.170 ----- 1.017 -0.407 0.470 RESID 62 (F): 1.699 -0.132 ----- 2.164 -0.536 0.492 RESID 63 (P): ----- -0.056 0.395 -0.744 -0.177 ----- RESID 64 (R): -3.265 -0.017 ----- -0.519 -0.022 0.331 RESID 65 (P): ----- -0.419 -1.207 1.911 -0.121 ----- RESID 66 (K): -1.279 -0.490 -0.455 -0.059 -0.430 -0.275 RESID 67 (R): -0.808 0.082 -0.509 0.189 -0.709 -0.075 RESID 68 (V): 3.702 -0.497 1.273 1.620 0.483 0.227 RESID 69 (C): 0.553 0.280 ----- 0.409 0.947 0.296 RESID 70 (K): 2.702 -0.078 -1.391 1.420 -0.146 0.366 RESID 71 (D): -2.868 0.390 ----- -0.879 2.602 0.063 RESID 72 (P): ----- -0.889 ----- -2.199 -0.874 ----- RESID 73 (P): ----- -0.052 -1.237 -2.652 2.730 ----- RESID 74 (Y): 0.774 0.304 -2.607 -2.083 -4.064 0.647 RESID 75 (K): 2.015 0.523 -0.527 -0.000 -0.853 -0.308 RESID 76 (V): -0.986 -0.252 -0.427 1.186 0.333 0.385 RESID 77 (E): -0.976 0.066 -0.321 -0.326 0.295 -0.311 RESID 78 (E): 2.244 -0.148 1.488 0.195 3.277 -0.473 RESID 79 (S): -1.215 0.226 -0.780 1.157 0.553 -0.641 RESID 80 (G): -4.549 ----- 0.668 0.960 ----- -0.176 RESID 81 (Y): 1.169 0.440 0.216 -1.576 1.846 0.659 RESID 82 (A): -0.154 -0.082 ----- 0.421 1.295 -0.145 RESID 83 (G): 0.149 ----- -1.077 0.411 ----- -0.047 RESID 84 (F): -3.941 0.112 -0.649 0.289 -1.127 -0.215 RESID 85 (I): -3.401 0.179 ----- -1.815 -1.765 -0.040 RESID 86 (L): -21.429 -0.106 ----- 2.035 -0.148 1.057 RESID 87 (P): ----- 0.563 -0.507 0.449 1.147 ----- RESID 88 (I): 0.124 0.375 1.079 0.265 1.677 0.859 RESID 89 (E): 0.420 0.113 -1.412 -0.285 1.545 0.468 RESID 90 (V): 0.776 0.088 0.103 0.805 0.854 0.556 RESID 91 (Y): -2.770 0.337 1.062 -1.355 1.252 -0.254 RESID 92 (F): -0.134 0.379 ----- 1.613 -0.031 -0.438 RESID 93 (K): 1.515 -0.086 -0.898 -0.344 -0.540 -0.347 RESID 94 (N): -4.039 -0.273 ----- -1.268 0.277 -0.269 RESID 95 (K): ----- -0.145 -0.141 0.605 -0.239 ----- RESID 96 (E): -1.276 0.254 -2.195 -1.167 2.040 -0.489 RESID 97 (E): -3.604 0.233 ----- -0.827 0.633 -0.225 RESID 98 (P): ----- 0.737 -0.488 -1.895 1.788 ----- RESID 99 (R): 2.858 0.234 0.152 -0.377 -0.284 -0.140 RESID 100 (K): -3.176 0.703 -0.078 -0.519 -0.892 0.226 RESID 101 (V): -5.183 0.199 -1.971 1.086 0.233 0.527 RESID 102 (R): -3.149 0.545 -0.920 -1.083 2.207 -0.337 RESID 103 (F): -2.556 0.064 -0.682 1.678 2.785 0.294 RESID 104 (D): 0.270 0.341 -0.516 0.419 0.893 0.252 RESID 105 (Y): 6.071 -0.409 -0.707 0.806 0.722 -0.117 RESID 106 (D): -0.810 -0.204 -1.710 0.124 -1.643 -0.570 RESID 107 (L): 3.822 -0.594 -2.742 -0.156 -1.308 0.192 RESID 108 (F): -3.076 -0.217 0.575 -0.745 -0.470 -1.086 RESID 109 (L): -2.937 -0.434 ----- -1.049 -1.824 0.153 RESID 111 (L): ----- 0.077 0.359 -1.021 1.354 ----- RESID 112 (E): -2.495 0.120 ----- 0.114 -0.490 0.128 RESID 113 (G): ----- ----- 0.120 -0.048 ----- ----- RESID 114 (H): 2.366 -0.127 ----- 1.608 0.244 0.272 RESID 115 (P): ----- 0.206 ----- 1.161 -1.268 ----- RESID 116 (P): ----- ----- 0.972 ----- -0.018 ----- RESID 117 (V): 0.802 -0.579 ----- 0.785 -0.422 0.862 RESID 118 (N): ----- -0.012 -0.895 -0.204 -0.813 ----- RESID 119 (H): -1.123 -0.250 0.654 2.077 0.735 -0.239 RESID 120 (L): 3.503 -0.099 -1.498 0.927 0.566 -1.056 RESID 121 (R): 4.915 -0.040 -0.279 0.102 1.806 0.981 RESID 122 (C): 7.207 -0.000 0.625 1.667 -2.278 0.197 RESID 123 (E): 1.311 0.128 0.047 -0.322 -0.362 0.426 RESID 124 (K): -0.573 -0.060 0.009 0.434 -0.711 0.284 RESID 125 (L): -1.785 0.018 -0.356 -0.040 0.465 0.005 RESID 126 (T): -1.574 0.026 -0.339 0.663 0.855 -0.057 RESID 127 (F): 0.807 -0.092 0.523 0.239 -1.006 0.086 RESID 128 (N): -1.029 -0.100 ----- 0.571 0.537 0.085 RESID 129 (N): ----- 0.188 ----- -0.573 1.330 ----- RESID 130 (P): ----- 0.087 1.230 0.225 -1.125 ----- RESID 131 (T): -1.398 0.101 -0.806 -0.571 -0.022 -0.370 RESID 132 (E): -4.625 -0.027 0.414 -0.021 -0.527 -0.129 RESID 133 (D): -3.252 -0.049 -0.700 -0.499 1.246 0.462 RESID 134 (F): -1.465 0.368 0.189 -0.144 0.195 0.348 RESID 135 (R): 0.079 -0.271 -0.986 0.308 0.317 0.666 RESID 136 (R): -3.927 -0.060 0.203 -0.106 0.136 -0.707 RESID 137 (K): -1.286 -0.086 -0.987 0.789 0.085 -0.345 RESID 138 (L): -1.453 -0.254 0.404 -0.046 1.015 -0.069 RESID 139 (L): -1.947 0.070 -1.113 -1.159 -0.081 -0.281 RESID 140 (K): 1.827 0.144 -1.376 -0.678 0.404 -0.392 DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 114 Average Difference: 0.833 +/- 3.435 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 139 Average Difference: 0.012 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 110 Average Difference: 0.330 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 135 Average Difference: -0.142 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 130 Average Difference: -0.132 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 114 Average Difference: -0.019 +/- 0.533 ppm