For BMRB entry 18788: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 114.900 5.400 RESID 2 (T): HA 4.430 4.430 4.215 0.215 RESID 2 (T): C 174.400 174.400 172.951 1.449 RESID 2 (T): CA 62.100 62.100 62.397 -0.297 RESID 2 (T): CB 69.900 69.900 69.014 0.886 RESID 2 (T): H 8.320 8.320 8.085 0.235 RESID 3 (S): N 118.700 118.700 119.630 -0.930 RESID 3 (S): HA 5.000 5.000 4.703 0.297 RESID 3 (S): CA 58.400 58.400 57.802 0.598 RESID 3 (S): CB 68.800 68.800 65.461 3.339 RESID 3 (S): H 8.520 8.520 8.273 0.247 RESID 4 (T): HA 4.380 4.380 4.441 -0.061 RESID 4 (T): C 174.400 174.400 173.912 0.488 RESID 4 (T): CA 62.000 62.000 62.126 -0.126 RESID 4 (T): CB 69.700 69.700 69.667 0.033 RESID 5 (K): N 124.000 124.000 124.789 -0.789 RESID 5 (K): HA 4.370 4.370 4.063 0.307 RESID 5 (K): C 176.100 176.100 175.235 0.865 RESID 5 (K): CA 56.500 56.500 56.639 -0.139 RESID 5 (K): CB 32.900 32.900 33.142 -0.242 RESID 5 (K): H 8.320 8.320 8.446 -0.126 RESID 6 (K): N 122.500 122.500 122.606 -0.106 RESID 6 (K): HA 4.400 4.400 4.341 0.059 RESID 6 (K): C 176.200 176.200 176.343 -0.143 RESID 6 (K): CA 55.900 55.900 56.125 -0.225 RESID 6 (K): CB 33.600 33.600 32.291 1.309 RESID 6 (K): H 8.220 8.220 8.400 -0.180 RESID 7 (L): N 122.200 122.200 120.337 1.863 RESID 7 (L): HA 4.550 4.550 4.135 0.415 RESID 7 (L): C 176.600 176.600 176.129 0.471 RESID 7 (L): CA 54.800 54.800 56.345 -1.545 RESID 7 (L): CB 41.500 41.500 41.702 -0.202 RESID 7 (L): H 8.340 8.340 8.488 -0.148 RESID 8 (H): N 119.200 119.200 116.019 3.181 RESID 8 (H): HA 4.990 4.990 4.966 0.024 RESID 8 (H): C 173.700 173.700 173.745 -0.045 RESID 8 (H): CA 55.300 55.300 54.404 0.896 RESID 8 (H): CB 32.200 32.200 31.980 0.220 RESID 8 (H): H 8.860 8.860 8.290 0.570 RESID 9 (K): N 124.000 124.000 124.753 -0.753 RESID 9 (K): HA 4.840 4.840 4.895 -0.055 RESID 9 (K): C 176.400 176.400 176.655 -0.255 RESID 9 (K): CA 55.700 55.700 55.150 0.550 RESID 9 (K): CB 34.700 34.700 33.683 1.017 RESID 9 (K): H 8.480 8.480 8.712 -0.232 RESID 10 (E): N 123.100 123.100 123.785 -0.685 RESID 10 (E): HA 5.060 5.060 4.980 0.080 RESID 10 (E): C 173.200 173.200 174.207 -1.007 RESID 10 (E): CA 53.400 53.400 53.044 0.356 RESID 10 (E): CB 33.000 33.000 31.679 1.321 RESID 10 (E): H 9.390 9.390 8.787 0.603 RESID 11 (P): HA 4.900 4.900 4.654 0.246 RESID 11 (P): C 175.400 175.400 175.589 -0.189 RESID 11 (P): CA 63.100 63.100 62.963 0.137 RESID 11 (P): CB 33.000 33.000 32.343 0.657 RESID 12 (A): N 119.700 119.700 124.211 -4.511 RESID 12 (A): HA 4.990 4.990 5.266 -0.276 RESID 12 (A): C 175.400 175.400 175.662 -0.262 RESID 12 (A): CA 51.600 51.600 50.948 0.652 RESID 12 (A): CB 24.600 24.600 23.487 1.113 RESID 12 (A): H 8.070 8.070 8.727 -0.657 RESID 13 (T): N 109.100 109.100 114.029 -4.929 RESID 13 (T): HA 4.700 4.700 4.672 0.028 RESID 13 (T): C 174.000 174.000 173.033 0.967 RESID 13 (T): CA 60.700 60.700 61.873 -1.173 RESID 13 (T): CB 71.600 71.600 72.618 -1.018 RESID 13 (T): H 8.090 8.090 8.356 -0.266 RESID 14 (L): N 125.200 125.200 127.151 -1.951 RESID 14 (L): HA 4.140 4.140 4.270 -0.130 RESID 14 (L): C 176.700 176.700 175.783 0.917 RESID 14 (L): CA 56.800 56.800 55.975 0.825 RESID 14 (L): CB 42.900 42.900 42.795 0.105 RESID 14 (L): H 9.150 9.150 8.800 0.350 RESID 15 (I): N 125.200 125.200 125.255 -0.055 RESID 15 (I): HA 4.220 4.220 4.141 0.079 RESID 15 (I): C 175.900 175.900 175.649 0.251 RESID 15 (I): CA 64.300 64.300 62.896 1.404 RESID 15 (I): CB 38.700 38.700 39.341 -0.641 RESID 15 (I): H 8.460 8.460 8.527 -0.067 RESID 16 (K): N 114.100 114.100 116.974 -2.874 RESID 16 (K): HA 4.460 4.460 4.546 -0.086 RESID 16 (K): C 174.000 174.000 173.894 0.106 RESID 16 (K): CA 56.600 56.600 54.578 2.022 RESID 16 (K): CB 35.300 35.300 35.721 -0.421 RESID 16 (K): H 8.050 8.050 8.225 -0.175 RESID 17 (A): N 129.100 129.100 126.006 3.094 RESID 17 (A): HA 4.480 4.480 4.521 -0.041 RESID 17 (A): C 175.700 175.700 177.168 -1.468 RESID 17 (A): CA 52.300 52.300 51.592 0.708 RESID 17 (A): CB 18.200 18.200 19.019 -0.819 RESID 17 (A): H 9.470 9.470 8.617 0.853 RESID 18 (I): N 123.500 123.500 124.647 -1.147 RESID 18 (I): HA 4.110 4.110 3.823 0.287 RESID 18 (I): C 175.100 175.100 176.315 -1.215 RESID 18 (I): CA 63.200 63.200 64.338 -1.138 RESID 18 (I): CB 37.800 37.800 38.565 -0.765 RESID 18 (I): H 8.070 8.070 8.193 -0.123 RESID 19 (D): N 120.500 120.500 114.760 5.740 RESID 19 (D): HA 4.730 4.730 4.714 0.016 RESID 19 (D): C 176.800 176.800 175.623 1.177 RESID 19 (D): CA 53.400 53.400 53.312 0.088 RESID 19 (D): CB 40.100 40.100 43.353 -3.253 RESID 19 (D): H 8.290 8.290 8.005 0.285 RESID 20 (G): N 103.500 103.500 106.908 -3.408 RESID 20 (G): C 173.300 173.300 175.212 -1.912 RESID 20 (G): CA 47.700 47.700 47.237 0.463 RESID 20 (G): H 8.460 8.460 8.752 -0.292 RESID 21 (D): N 111.200 111.200 116.323 -5.123 RESID 21 (D): HA 4.850 4.850 4.658 0.192 RESID 21 (D): C 175.300 175.300 174.945 0.355 RESID 21 (D): CA 52.100 52.100 54.111 -2.011 RESID 21 (D): CB 40.600 40.600 40.790 -0.190 RESID 21 (D): H 7.640 7.640 8.531 -0.891 RESID 22 (T): N 113.200 113.200 115.391 -2.191 RESID 22 (T): HA 5.700 5.700 5.389 0.311 RESID 22 (T): C 174.000 174.000 173.124 0.876 RESID 22 (T): CA 61.000 61.000 61.557 -0.557 RESID 22 (T): CB 71.800 71.800 70.904 0.896 RESID 22 (T): H 7.610 7.610 7.435 0.175 RESID 23 (V): N 118.000 118.000 119.782 -1.782 RESID 23 (V): HA 4.620 4.620 4.839 -0.219 RESID 23 (V): C 172.100 172.100 173.261 -1.161 RESID 23 (V): CA 60.100 60.100 59.352 0.748 RESID 23 (V): CB 36.200 36.200 35.563 0.637 RESID 23 (V): H 8.910 8.910 9.178 -0.268 RESID 24 (K): N 127.000 127.000 123.104 3.896 RESID 24 (K): HA 5.440 5.440 5.387 0.053 RESID 24 (K): C 175.200 175.200 174.943 0.257 RESID 24 (K): CA 55.600 55.600 55.066 0.534 RESID 24 (K): CB 34.400 34.400 34.860 -0.460 RESID 24 (K): H 9.470 9.470 9.008 0.462 RESID 25 (L): N 127.000 127.000 122.966 4.034 RESID 25 (L): HA 5.210 5.210 5.002 0.208 RESID 25 (L): C 174.500 174.500 174.837 -0.337 RESID 25 (L): CA 53.100 53.100 52.996 0.104 RESID 25 (L): CB 45.500 45.500 45.148 0.352 RESID 25 (L): H 9.380 9.380 9.206 0.174 RESID 26 (M): N 122.000 122.000 119.959 2.041 RESID 26 (M): HA 4.880 4.880 4.908 -0.028 RESID 26 (M): C 175.100 175.100 174.496 0.604 RESID 26 (M): CA 54.700 54.700 55.232 -0.532 RESID 26 (M): CB 31.400 31.400 33.528 -2.128 RESID 26 (M): H 9.530 9.530 9.021 0.509 RESID 27 (Y): N 129.600 129.600 129.708 -0.108 RESID 27 (Y): HA 5.050 5.050 4.863 0.187 RESID 27 (Y): C 173.900 173.900 175.062 -1.162 RESID 27 (Y): CA 57.000 57.000 56.588 0.412 RESID 27 (Y): CB 41.700 41.700 39.018 2.682 RESID 27 (Y): H 9.040 9.040 9.453 -0.413 RESID 28 (K): N 127.600 127.600 127.104 0.496 RESID 28 (K): HA 3.590 3.590 3.857 -0.267 RESID 28 (K): C 176.900 176.900 175.976 0.924 RESID 28 (K): CA 57.100 57.100 57.066 0.035 RESID 28 (K): CB 29.700 29.700 30.864 -1.164 RESID 28 (K): H 9.310 9.310 9.030 0.280 RESID 29 (G): N 102.400 102.400 103.401 -1.001 RESID 29 (G): C 173.600 173.600 173.422 0.178 RESID 29 (G): CA 45.600 45.600 45.122 0.478 RESID 29 (G): H 8.450 8.450 8.328 0.122 RESID 30 (Q): N 119.300 119.300 118.331 0.969 RESID 30 (Q): HA 5.030 5.030 4.881 0.149 RESID 30 (Q): C 173.200 173.200 173.112 0.088 RESID 30 (Q): CA 52.200 52.200 52.030 0.170 RESID 30 (Q): CB 31.200 31.200 29.876 1.324 RESID 30 (Q): H 7.820 7.820 7.722 0.098 RESID 31 (P): HA 4.880 4.880 4.977 -0.097 RESID 31 (P): C 177.400 177.400 175.994 1.406 RESID 31 (P): CA 62.600 62.600 62.937 -0.337 RESID 31 (P): CB 31.900 31.900 32.123 -0.223 RESID 32 (M): N 125.700 125.700 125.629 0.071 RESID 32 (M): HA 4.670 4.670 4.938 -0.268 RESID 32 (M): C 174.600 174.600 174.422 0.178 RESID 32 (M): CA 55.800 55.800 54.636 1.164 RESID 32 (M): CB 37.200 37.200 37.175 0.026 RESID 32 (M): H 9.570 9.570 9.360 0.210 RESID 33 (T): N 123.600 123.600 122.940 0.660 RESID 33 (T): HA 4.510 4.510 5.000 -0.490 RESID 33 (T): C 173.100 173.100 173.904 -0.804 RESID 33 (T): CA 64.300 64.300 62.782 1.518 RESID 33 (T): CB 68.800 68.800 69.310 -0.510 RESID 33 (T): H 8.990 8.990 8.595 0.395 RESID 34 (F): N 126.100 126.100 126.887 -0.787 RESID 34 (F): HA 4.890 4.890 5.189 -0.299 RESID 34 (F): C 173.400 173.400 174.085 -0.685 RESID 34 (F): CA 57.300 57.300 56.903 0.397 RESID 34 (F): CB 41.900 41.900 42.780 -0.880 RESID 34 (F): H 9.610 9.610 9.581 0.029 RESID 35 (R): N 124.200 124.200 121.711 2.489 RESID 35 (R): HA 5.080 5.080 5.318 -0.238 RESID 35 (R): C 174.600 174.600 176.268 -1.668 RESID 35 (R): CA 52.100 52.100 54.284 -2.184 RESID 35 (R): CB 33.600 33.600 33.887 -0.287 RESID 35 (R): H 9.640 9.640 8.746 0.894 RESID 38 (L): HA 4.330 4.330 4.201 0.129 RESID 38 (L): C 175.200 175.200 176.972 -1.772 RESID 38 (L): CA 56.600 56.600 57.175 -0.575 RESID 38 (L): CB 40.100 40.100 42.429 -2.329 RESID 39 (V): N 104.500 104.500 111.553 -7.053 RESID 39 (V): HA 5.580 5.580 5.008 0.572 RESID 39 (V): C 175.600 175.600 175.072 0.528 RESID 39 (V): CA 57.800 57.800 59.431 -1.631 RESID 39 (V): CB 36.400 36.400 33.932 2.468 RESID 39 (V): H 6.920 6.920 7.399 -0.479 RESID 40 (D): N 121.500 121.500 125.846 -4.346 RESID 40 (D): HA 5.260 5.260 4.963 0.297 RESID 40 (D): C 174.600 174.600 175.766 -1.166 RESID 40 (D): CA 54.100 54.100 52.992 1.108 RESID 40 (D): CB 44.100 44.100 44.215 -0.115 RESID 40 (D): H 8.880 8.880 9.128 -0.248 RESID 41 (T): N 118.700 118.700 117.445 1.255 RESID 41 (T): HA 5.020 5.020 4.803 0.217 RESID 41 (T): CA 58.300 58.300 59.205 -0.905 RESID 41 (T): CB 68.900 68.900 68.606 0.294 RESID 41 (T): H 8.520 8.520 8.256 0.264 RESID 42 (P): HA 4.440 4.440 4.540 -0.100 RESID 42 (P): CA 62.200 62.200 62.409 -0.209 RESID 42 (P): CB 32.300 32.300 32.550 -0.250 RESID 50 (G): C 179.800 179.800 173.489 6.311 RESID 51 (V): N 119.200 119.200 117.267 1.933 RESID 51 (V): HA 4.160 4.160 4.382 -0.222 RESID 51 (V): C 178.600 178.600 175.835 2.765 RESID 51 (V): CA 63.500 63.500 61.115 2.385 RESID 51 (V): H 7.820 7.820 7.730 0.090 RESID 54 (Y): C 176.300 176.300 174.970 1.330 RESID 55 (G): N 108.900 108.900 112.843 -3.943 RESID 55 (G): C 174.300 174.300 172.597 1.703 RESID 55 (G): CA 48.400 48.400 44.289 4.111 RESID 55 (G): H 8.810 8.810 8.172 0.638 RESID 57 (E): HA 4.010 4.010 3.936 0.074 RESID 57 (E): C 179.500 179.500 177.743 1.757 RESID 57 (E): CA 61.700 61.700 57.258 4.442 RESID 58 (A): N 125.000 125.000 123.065 1.935 RESID 58 (A): HA 4.170 4.170 3.933 0.237 RESID 58 (A): C 178.700 178.700 179.083 -0.383 RESID 58 (A): CA 55.800 55.800 55.187 0.613 RESID 58 (A): CB 18.200 18.200 18.650 -0.450 RESID 58 (A): H 8.940 8.940 8.797 0.143 RESID 59 (S): N 111.900 111.900 114.938 -3.038 RESID 59 (S): HA 3.740 3.740 4.020 -0.280 RESID 59 (S): C 177.100 177.100 176.640 0.460 RESID 59 (S): CA 62.000 62.000 62.218 -0.218 RESID 59 (S): CB 62.900 62.900 62.438 0.462 RESID 59 (S): H 8.340 8.340 8.570 -0.230 RESID 60 (A): N 122.900 122.900 123.504 -0.604 RESID 60 (A): HA 4.070 4.070 4.223 -0.153 RESID 60 (A): C 179.100 179.100 178.860 0.240 RESID 60 (A): CA 55.100 55.100 54.196 0.904 RESID 60 (A): CB 18.200 18.200 18.515 -0.315 RESID 60 (A): H 8.440 8.440 7.543 0.897 RESID 61 (F): N 121.700 121.700 120.015 1.685 RESID 61 (F): HA 4.050 4.050 4.142 -0.092 RESID 61 (F): C 178.100 178.100 177.193 0.907 RESID 61 (F): CA 61.800 61.800 62.322 -0.522 RESID 61 (F): CB 39.800 39.800 39.314 0.486 RESID 61 (F): H 8.190 8.190 8.521 -0.331 RESID 62 (T): N 120.200 120.200 115.649 4.551 RESID 62 (T): HA 3.560 3.560 3.946 -0.386 RESID 62 (T): C 175.300 175.300 176.128 -0.828 RESID 62 (T): CA 67.600 67.600 67.519 0.081 RESID 62 (T): CB 68.400 68.400 68.446 -0.046 RESID 62 (T): H 8.540 8.540 8.642 -0.102 RESID 63 (K): N 120.000 120.000 121.876 -1.876 RESID 63 (K): HA 3.560 3.560 3.811 -0.251 RESID 63 (K): C 176.800 176.800 178.557 -1.757 RESID 63 (K): CA 60.400 60.400 59.991 0.409 RESID 63 (K): CB 33.300 33.300 32.346 0.954 RESID 63 (K): H 7.910 7.910 7.607 0.303 RESID 64 (K): N 117.200 117.200 118.601 -1.401 RESID 64 (K): HA 3.940 3.940 4.003 -0.063 RESID 64 (K): C 178.700 178.700 179.260 -0.560 RESID 64 (K): CA 59.200 59.200 59.363 -0.163 RESID 64 (K): CB 31.900 31.900 32.199 -0.299 RESID 64 (K): H 8.000 8.000 8.243 -0.243 RESID 65 (M): N 116.200 116.200 117.545 -1.345 RESID 65 (M): HA 3.890 3.890 4.149 -0.259 RESID 65 (M): C 179.200 179.200 178.154 1.046 RESID 65 (M): CA 59.800 59.800 58.698 1.102 RESID 65 (M): CB 32.200 32.200 32.610 -0.410 RESID 65 (M): H 7.680 7.680 7.768 -0.088 RESID 66 (V): N 107.700 107.700 114.155 -6.455 RESID 66 (V): HA 4.150 4.150 3.926 0.224 RESID 66 (V): C 177.500 177.500 177.366 0.134 RESID 66 (V): CA 64.300 64.300 64.854 -0.554 RESID 66 (V): CB 31.100 31.100 31.640 -0.540 RESID 66 (V): H 8.220 8.220 7.883 0.337 RESID 67 (E): N 121.000 121.000 118.440 2.560 RESID 67 (E): HA 3.960 3.960 4.119 -0.159 RESID 67 (E): C 178.000 178.000 177.673 0.327 RESID 67 (E): CA 59.200 59.200 58.633 0.568 RESID 67 (E): CB 29.100 29.100 29.742 -0.642 RESID 67 (E): H 8.750 8.750 8.015 0.735 RESID 68 (N): N 113.400 113.400 116.316 -2.916 RESID 68 (N): HA 4.660 4.660 4.711 -0.051 RESID 68 (N): C 174.600 174.600 174.310 0.290 RESID 68 (N): CA 53.400 53.400 54.263 -0.863 RESID 68 (N): CB 38.900 38.900 39.591 -0.691 RESID 68 (N): H 7.400 7.400 7.925 -0.525 RESID 69 (A): N 121.100 121.100 122.133 -1.033 RESID 69 (A): HA 4.490 4.490 4.328 0.162 RESID 69 (A): C 177.800 177.800 177.606 0.194 RESID 69 (A): CA 51.400 51.400 52.562 -1.161 RESID 69 (A): CB 19.200 19.200 18.986 0.214 RESID 69 (A): H 6.680 6.680 7.223 -0.543 RESID 70 (K): N 125.700 125.700 123.979 1.721 RESID 70 (K): HA 4.370 4.370 4.151 0.219 RESID 70 (K): C 177.800 177.800 177.271 0.529 RESID 70 (K): CA 57.800 57.800 57.432 0.368 RESID 70 (K): CB 32.000 32.000 32.875 -0.875 RESID 70 (K): H 10.130 10.130 9.160 0.970 RESID 71 (K): N 121.300 121.300 117.920 3.380 RESID 71 (K): HA 4.660 4.660 4.530 0.130 RESID 71 (K): C 174.600 174.600 174.469 0.131 RESID 71 (K): CA 55.500 55.500 55.610 -0.110 RESID 71 (K): CB 35.400 35.400 34.583 0.817 RESID 71 (K): H 8.920 8.920 7.589 1.331 RESID 72 (I): N 128.900 128.900 125.032 3.868 RESID 72 (I): HA 5.240 5.240 5.130 0.110 RESID 72 (I): C 175.300 175.300 174.791 0.509 RESID 72 (I): CA 58.700 58.700 60.190 -1.490 RESID 72 (I): CB 38.100 38.100 39.819 -1.719 RESID 72 (I): H 8.960 8.960 8.863 0.097 RESID 73 (E): N 123.100 123.100 126.723 -3.623 RESID 73 (E): HA 5.240 5.240 5.302 -0.062 RESID 73 (E): C 174.900 174.900 175.525 -0.625 RESID 73 (E): CA 53.600 53.600 54.212 -0.613 RESID 73 (E): CB 36.200 36.200 33.641 2.559 RESID 73 (E): H 8.810 8.810 9.114 -0.304 RESID 74 (V): N 117.300 117.300 117.992 -0.692 RESID 74 (V): HA 4.550 4.550 4.647 -0.097 RESID 74 (V): C 174.000 174.000 174.237 -0.237 RESID 74 (V): CA 59.500 59.500 59.646 -0.146 RESID 74 (V): CB 34.200 34.200 32.884 1.316 RESID 74 (V): H 9.510 9.510 9.039 0.471 RESID 75 (E): N 126.900 126.900 127.839 -0.939 RESID 75 (E): HA 5.160 5.160 5.073 0.087 RESID 75 (E): C 175.600 175.600 175.663 -0.063 RESID 75 (E): CA 54.500 54.500 53.923 0.577 RESID 75 (E): CB 35.900 35.900 32.146 3.754 RESID 75 (E): H 8.860 8.860 8.873 -0.013 RESID 76 (F): N 126.400 126.400 127.281 -0.881 RESID 76 (F): HA 4.740 4.740 5.004 -0.264 RESID 76 (F): C 175.600 175.600 175.978 -0.378 RESID 76 (F): CA 59.500 59.500 58.996 0.504 RESID 76 (F): CB 39.700 39.700 39.910 -0.210 RESID 76 (F): H 8.770 8.770 8.546 0.224 RESID 77 (D): N 123.000 123.000 123.385 -0.385 RESID 77 (D): HA 5.310 5.310 4.978 0.332 RESID 77 (D): C 177.600 177.600 176.855 0.745 RESID 77 (D): CA 51.800 51.800 54.154 -2.354 RESID 77 (D): CB 42.900 42.900 43.790 -0.890 RESID 77 (D): H 9.310 9.310 8.634 0.676 RESID 78 (K): N 119.100 119.100 119.138 -0.038 RESID 78 (K): HA 4.240 4.240 4.407 -0.167 RESID 78 (K): C 177.100 177.100 177.204 -0.104 RESID 78 (K): CA 57.700 57.700 57.153 0.548 RESID 78 (K): CB 33.400 33.400 32.652 0.748 RESID 78 (K): H 10.360 10.360 8.587 1.773 RESID 79 (G): N 111.100 111.100 109.558 1.542 RESID 79 (G): C 173.600 173.600 174.083 -0.483 RESID 79 (G): CA 44.500 44.500 44.471 0.029 RESID 79 (G): H 8.680 8.680 7.776 0.904 RESID 80 (Q): N 124.800 124.800 120.396 4.404 RESID 80 (Q): HA 4.140 4.140 4.519 -0.379 RESID 80 (Q): C 176.900 176.900 175.894 1.006 RESID 80 (Q): CA 57.200 57.200 55.778 1.422 RESID 80 (Q): CB 29.200 29.200 30.148 -0.947 RESID 80 (Q): H 8.800 8.800 8.683 0.117 RESID 81 (R): N 120.700 120.700 122.021 -1.321 RESID 81 (R): HA 4.620 4.620 4.337 0.283 RESID 81 (R): C 176.200 176.200 175.300 0.900 RESID 81 (R): CA 57.500 57.500 58.288 -0.788 RESID 81 (R): CB 32.000 32.000 30.886 1.114 RESID 81 (R): H 8.640 8.640 8.678 -0.038 RESID 82 (T): N 107.900 107.900 107.583 0.317 RESID 82 (T): HA 5.540 5.540 4.908 0.632 RESID 82 (T): C 174.600 174.600 173.412 1.188 RESID 82 (T): CA 58.400 58.400 59.567 -1.167 RESID 82 (T): CB 72.500 72.500 72.280 0.220 RESID 82 (T): H 7.300 7.300 7.351 -0.051 RESID 83 (D): N 121.300 121.300 121.861 -0.561 RESID 83 (D): HA 4.660 4.660 4.587 0.073 RESID 83 (D): C 179.000 179.000 178.136 0.864 RESID 83 (D): CA 51.700 51.700 53.581 -1.881 RESID 83 (D): CB 42.100 42.100 42.749 -0.649 RESID 83 (D): H 8.590 8.590 8.916 -0.326 RESID 85 (Y): N 119.300 119.300 117.689 1.611 RESID 85 (Y): HA 4.600 4.600 4.581 0.019 RESID 85 (Y): C 176.100 176.100 175.259 0.841 RESID 85 (Y): CA 57.100 57.100 57.646 -0.546 RESID 85 (Y): CB 37.900 37.900 38.400 -0.499 RESID 85 (Y): H 7.650 7.650 8.515 -0.865 RESID 86 (G): N 108.500 108.500 107.761 0.739 RESID 86 (G): C 174.400 174.400 173.974 0.426 RESID 86 (G): CA 45.400 45.400 45.160 0.240 RESID 86 (G): H 8.120 8.120 7.964 0.156 RESID 87 (R): N 121.600 121.600 119.573 2.027 RESID 87 (R): HA 4.430 4.430 4.732 -0.302 RESID 87 (R): C 177.000 177.000 176.567 0.433 RESID 87 (R): CA 55.300 55.300 54.792 0.508 RESID 87 (R): CB 30.000 30.000 31.344 -1.344 RESID 87 (R): H 8.600 8.600 7.474 1.126 RESID 88 (G): N 108.000 108.000 108.232 -0.232 RESID 88 (G): C 171.800 171.800 172.790 -0.990 RESID 88 (G): CA 44.800 44.800 44.245 0.555 RESID 88 (G): H 8.780 8.780 8.527 0.253 RESID 89 (L): N 125.100 125.100 125.981 -0.881 RESID 89 (L): HA 5.190 5.190 5.044 0.146 RESID 89 (L): C 174.800 174.800 175.590 -0.790 RESID 89 (L): CA 52.800 52.800 53.843 -1.043 RESID 89 (L): CB 42.900 42.900 41.852 1.048 RESID 89 (L): H 8.220 8.220 8.527 -0.307 RESID 90 (A): N 119.900 119.900 124.574 -4.674 RESID 90 (A): HA 4.790 4.790 4.706 0.084 RESID 90 (A): C 177.000 177.000 175.854 1.146 RESID 90 (A): CA 50.800 50.800 50.618 0.182 RESID 90 (A): CB 23.700 23.700 22.177 1.523 RESID 90 (A): H 7.400 7.400 7.930 -0.530 RESID 91 (Y): N 122.400 122.400 120.236 2.164 RESID 91 (Y): HA 4.650 4.650 4.579 0.071 RESID 91 (Y): C 174.600 174.600 175.217 -0.617 RESID 91 (Y): CA 57.200 57.200 57.628 -0.428 RESID 91 (Y): CB 37.600 37.600 38.659 -1.059 RESID 91 (Y): H 9.000 9.000 8.973 0.027 RESID 92 (I): N 122.200 122.200 125.018 -2.818 RESID 92 (I): HA 4.950 4.950 4.374 0.576 RESID 92 (I): C 173.700 173.700 175.365 -1.665 RESID 92 (I): CA 58.700 58.700 61.208 -2.508 RESID 92 (I): CB 38.900 38.900 38.589 0.311 RESID 92 (I): H 7.830 7.830 8.623 -0.793 RESID 93 (Y): N 126.200 126.200 127.886 -1.686 RESID 93 (Y): HA 5.080 5.080 4.941 0.139 RESID 93 (Y): C 173.900 173.900 174.479 -0.579 RESID 93 (Y): CA 56.500 56.500 56.201 0.299 RESID 93 (Y): CB 41.500 41.500 39.551 1.949 RESID 93 (Y): H 9.540 9.540 9.404 0.136 RESID 94 (A): N 125.700 125.700 127.054 -1.354 RESID 94 (A): HA 4.960 4.960 4.754 0.206 RESID 94 (A): C 175.700 175.700 177.191 -1.491 RESID 94 (A): CA 49.700 49.700 50.069 -0.369 RESID 94 (A): CB 20.900 20.900 20.141 0.759 RESID 94 (A): H 9.230 9.230 9.168 0.062 RESID 95 (D): N 127.600 127.600 125.956 1.644 RESID 95 (D): HA 4.430 4.430 4.303 0.127 RESID 95 (D): C 176.100 176.100 176.252 -0.152 RESID 95 (D): CA 56.500 56.500 55.730 0.770 RESID 95 (D): CB 39.500 39.500 40.732 -1.232 RESID 95 (D): H 9.720 9.720 9.385 0.335 RESID 96 (G): N 103.000 103.000 103.714 -0.714 RESID 96 (G): C 173.800 173.800 174.074 -0.274 RESID 96 (G): CA 45.400 45.400 45.338 0.062 RESID 96 (G): H 9.420 9.420 8.639 0.781 RESID 97 (K): N 121.400 121.400 123.716 -2.316 RESID 97 (K): HA 4.670 4.670 4.522 0.148 RESID 97 (K): C 176.000 176.000 176.051 -0.051 RESID 97 (K): CA 54.200 54.200 54.880 -0.680 RESID 97 (K): CB 33.100 33.100 32.671 0.429 RESID 97 (K): H 7.870 7.870 8.128 -0.258 RESID 98 (M): N 127.000 127.000 124.747 2.253 RESID 98 (M): HA 3.780 3.780 4.273 -0.493 RESID 98 (M): C 177.700 177.700 176.831 0.869 RESID 98 (M): CA 56.100 56.100 54.248 1.852 RESID 98 (M): CB 34.700 34.700 30.380 4.320 RESID 98 (M): H 9.280 9.280 8.855 0.425 RESID 99 (V): N 103.700 103.700 126.964 -23.264 RESID 99 (V): HA 3.730 3.730 3.537 0.193 RESID 99 (V): C 177.200 177.200 177.804 -0.604 RESID 99 (V): CA 66.100 66.100 66.251 -0.151 RESID 99 (V): CB 32.400 32.400 31.218 1.182 RESID 99 (V): H 10.190 10.190 8.906 1.284 RESID 100 (N): N 108.600 108.600 116.586 -7.986 RESID 100 (N): HA 4.080 4.080 4.275 -0.195 RESID 100 (N): C 174.200 174.200 177.289 -3.089 RESID 100 (N): CA 57.200 57.200 56.937 0.263 RESID 100 (N): CB 34.700 34.700 38.094 -3.394 RESID 100 (N): H 9.670 9.670 8.335 1.335 RESID 101 (E): N 112.800 112.800 120.720 -7.920 RESID 101 (E): HA 3.660 3.660 4.055 -0.395 RESID 101 (E): C 176.100 176.100 178.228 -2.128 RESID 101 (E): CA 59.800 59.800 59.110 0.690 RESID 101 (E): CB 30.200 30.200 29.527 0.673 RESID 101 (E): H 6.150 6.150 7.663 -1.513 RESID 102 (A): N 122.600 122.600 123.014 -0.414 RESID 102 (A): HA 4.070 4.070 4.143 -0.073 RESID 102 (A): C 179.800 179.800 180.189 -0.389 RESID 102 (A): CA 55.300 55.300 55.244 0.056 RESID 102 (A): CB 17.900 17.900 18.371 -0.471 RESID 102 (A): H 7.810 7.810 7.732 0.078 RESID 103 (L): N 116.100 116.100 118.382 -2.282 RESID 103 (L): HA 3.280 3.280 3.549 -0.269 RESID 103 (L): C 178.900 178.900 178.893 0.007 RESID 103 (L): CA 57.800 57.800 57.709 0.091 RESID 103 (L): CB 45.500 45.500 41.606 3.894 RESID 103 (L): H 8.070 8.070 8.407 -0.337 RESID 104 (V): N 116.600 116.600 119.160 -2.560 RESID 104 (V): HA 3.870 3.870 4.035 -0.165 RESID 104 (V): C 180.300 180.300 179.191 1.109 RESID 104 (V): CA 65.000 65.000 66.249 -1.249 RESID 104 (V): CB 32.000 32.000 31.733 0.267 RESID 104 (V): H 6.890 6.890 7.667 -0.777 RESID 105 (R): N 122.400 122.400 118.653 3.747 RESID 105 (R): HA 4.130 4.130 4.357 -0.227 RESID 105 (R): C 176.000 176.000 177.789 -1.789 RESID 105 (R): CA 57.000 57.000 58.430 -1.430 RESID 105 (R): CB 28.300 28.300 29.787 -1.487 RESID 105 (R): H 9.140 9.140 8.502 0.638 RESID 106 (Q): N 112.000 112.000 117.921 -5.921 RESID 106 (Q): HA 4.320 4.320 4.294 0.026 RESID 106 (Q): C 175.600 175.600 175.561 0.039 RESID 106 (Q): CA 53.800 53.800 54.403 -0.603 RESID 106 (Q): CB 28.300 28.300 29.001 -0.701 RESID 106 (Q): H 7.120 7.120 7.441 -0.321 RESID 107 (G): N 107.100 107.100 106.840 0.260 RESID 107 (G): C 172.400 172.400 174.342 -1.942 RESID 107 (G): CA 46.300 46.300 46.094 0.206 RESID 107 (G): H 8.080 8.080 7.845 0.235 RESID 108 (L): N 115.100 115.100 117.557 -2.457 RESID 108 (L): HA 4.300 4.300 4.550 -0.250 RESID 108 (L): C 172.500 172.500 175.466 -2.966 RESID 108 (L): CA 53.300 53.300 54.297 -0.997 RESID 108 (L): CB 43.500 43.500 42.917 0.583 RESID 108 (L): H 7.810 7.810 8.472 -0.662 RESID 109 (A): N 112.900 112.900 118.565 -5.665 RESID 109 (A): HA 4.500 4.500 4.545 -0.045 RESID 109 (A): C 174.800 174.800 175.577 -0.777 RESID 109 (A): CA 49.900 49.900 50.712 -0.812 RESID 109 (A): CB 24.900 24.900 21.711 3.189 RESID 109 (A): H 6.950 6.950 7.312 -0.362 RESID 110 (K): N 117.700 117.700 119.657 -1.957 RESID 110 (K): HA 5.120 5.120 4.851 0.269 RESID 110 (K): C 175.800 175.800 175.637 0.163 RESID 110 (K): CA 53.800 53.800 54.556 -0.756 RESID 110 (K): CB 35.300 35.300 35.882 -0.582 RESID 110 (K): H 7.890 7.890 8.473 -0.583 RESID 111 (V): N 123.100 123.100 121.349 1.751 RESID 111 (V): HA 4.630 4.630 4.442 0.188 RESID 111 (V): C 176.500 176.500 175.741 0.759 RESID 111 (V): CA 63.100 63.100 62.096 1.004 RESID 111 (V): CB 30.600 30.600 31.035 -0.435 RESID 111 (V): H 9.180 9.180 9.215 -0.035 RESID 112 (A): N 131.500 131.500 130.199 1.301 RESID 112 (A): HA 4.150 4.150 4.670 -0.520 RESID 112 (A): C 173.300 173.300 176.257 -2.957 RESID 112 (A): CA 51.300 51.300 50.278 1.022 RESID 112 (A): CB 23.900 23.900 21.629 2.271 RESID 112 (A): H 8.000 8.000 8.633 -0.633 RESID 114 (V): N 123.100 123.100 123.885 -0.785 RESID 114 (V): HA 3.550 3.550 3.941 -0.391 RESID 114 (V): C 174.600 174.600 176.426 -1.826 RESID 114 (V): CA 62.000 62.000 62.366 -0.366 RESID 114 (V): CB 30.300 30.300 32.291 -1.991 RESID 114 (V): H 7.480 7.480 8.080 -0.600 RESID 115 (Y): N 130.100 130.100 130.124 -0.024 RESID 115 (Y): HA 4.940 4.940 4.512 0.428 RESID 115 (Y): C 175.700 175.700 174.974 0.726 RESID 115 (Y): CA 54.900 54.900 56.992 -2.092 RESID 115 (Y): CB 38.200 38.200 37.653 0.547 RESID 115 (Y): H 8.970 8.970 8.655 0.315 RESID 116 (K): N 125.400 125.400 128.719 -3.319 RESID 116 (K): HA 3.940 3.940 4.353 -0.413 RESID 116 (K): C 175.100 175.100 175.615 -0.515 RESID 116 (K): CA 56.400 56.400 54.938 1.462 RESID 116 (K): CB 31.600 31.600 31.940 -0.340 RESID 116 (K): H 8.770 8.770 7.716 1.054 RESID 117 (P): HA 4.620 4.620 4.501 0.119 RESID 117 (P): C 175.600 175.600 176.111 -0.511 RESID 117 (P): CA 64.100 64.100 62.996 1.104 RESID 117 (P): CB 32.600 32.600 31.718 0.882 RESID 118 (N): N 128.800 128.800 121.260 7.540 RESID 118 (N): HA 5.310 5.310 4.945 0.365 RESID 118 (N): C 174.500 174.500 173.938 0.562 RESID 118 (N): CA 51.600 51.600 53.310 -1.710 RESID 118 (N): CB 36.200 36.200 37.114 -0.914 RESID 118 (N): H 8.710 8.710 7.854 0.856 RESID 119 (N): N 117.600 117.600 117.729 -0.129 RESID 119 (N): HA 5.020 5.020 5.058 -0.038 RESID 119 (N): C 177.500 177.500 174.574 2.926 RESID 119 (N): CA 51.900 51.900 53.164 -1.264 RESID 119 (N): CB 39.100 39.100 40.285 -1.185 RESID 119 (N): H 8.120 8.120 8.284 -0.164 RESID 120 (T): N 124.400 124.400 118.317 6.083 RESID 120 (T): HA 3.850 3.850 4.391 -0.541 RESID 120 (T): C 176.400 176.400 175.301 1.099 RESID 120 (T): CA 69.100 69.100 63.798 5.302 RESID 120 (T): CB 66.800 66.800 69.572 -2.772 RESID 120 (T): H 10.730 10.730 9.296 1.434 RESID 121 (H): N 113.400 113.400 118.576 -5.176 RESID 121 (H): HA 5.420 5.420 4.873 0.547 RESID 121 (H): C 174.800 174.800 175.225 -0.425 RESID 121 (H): CA 53.900 53.900 55.600 -1.700 RESID 121 (H): CB 29.400 29.400 30.419 -1.019 RESID 121 (H): H 6.860 6.860 7.999 -1.139 RESID 122 (E): N 120.200 120.200 121.731 -1.531 RESID 122 (E): HA 3.700 3.700 3.966 -0.266 RESID 122 (E): C 177.200 177.200 177.961 -0.761 RESID 122 (E): CA 61.200 61.200 60.591 0.609 RESID 122 (E): CB 29.900 29.900 29.211 0.689 RESID 122 (E): H 7.540 7.540 8.756 -1.216 RESID 123 (Q): N 117.200 117.200 117.316 -0.116 RESID 123 (Q): HA 3.970 3.970 4.021 -0.051 RESID 123 (Q): C 178.600 178.600 178.542 0.058 RESID 123 (Q): CA 59.500 59.500 58.539 0.961 RESID 123 (Q): CB 27.100 27.100 28.051 -0.951 RESID 123 (Q): H 8.920 8.920 8.591 0.329 RESID 124 (L): N 122.000 122.000 120.546 1.454 RESID 124 (L): HA 4.090 4.090 4.092 -0.002 RESID 124 (L): C 179.100 179.100 178.349 0.751 RESID 124 (L): CA 58.600 58.600 57.720 0.880 RESID 124 (L): CB 42.000 42.000 41.704 0.296 RESID 124 (L): H 7.940 7.940 7.856 0.084 RESID 125 (L): N 118.900 118.900 118.625 0.275 RESID 125 (L): HA 4.000 4.000 3.960 0.040 RESID 125 (L): C 179.200 179.200 179.041 0.159 RESID 125 (L): CA 58.900 58.900 57.843 1.057 RESID 125 (L): CB 41.100 41.100 41.294 -0.194 RESID 125 (L): H 8.030 8.030 7.840 0.190 RESID 126 (R): N 118.800 118.800 120.295 -1.495 RESID 126 (R): HA 4.030 4.030 3.938 0.092 RESID 126 (R): C 179.700 179.700 178.396 1.304 RESID 126 (R): CA 60.600 60.600 60.288 0.312 RESID 126 (R): CB 29.100 29.100 30.202 -1.102 RESID 126 (R): H 9.010 9.010 8.614 0.396 RESID 127 (K): N 122.700 122.700 118.807 3.893 RESID 127 (K): HA 4.150 4.150 4.055 0.095 RESID 127 (K): C 179.800 179.800 179.091 0.709 RESID 127 (K): CA 60.100 60.100 59.359 0.741 RESID 127 (K): CB 31.700 31.700 31.905 -0.205 RESID 127 (K): H 8.160 8.160 8.033 0.127 RESID 128 (S): N 118.300 118.300 116.984 1.316 RESID 128 (S): HA 4.320 4.320 4.097 0.223 RESID 128 (S): C 175.500 175.500 176.249 -0.749 RESID 128 (S): CA 63.600 63.600 62.339 1.261 RESID 128 (S): CB 62.600 62.600 63.049 -0.449 RESID 128 (S): H 7.830 7.830 8.191 -0.361 RESID 129 (E): N 125.200 125.200 122.986 2.214 RESID 129 (E): HA 3.900 3.900 4.104 -0.204 RESID 129 (E): C 177.400 177.400 178.211 -0.811 RESID 129 (E): CA 59.200 59.200 59.295 -0.095 RESID 129 (E): CB 30.900 30.900 29.735 1.165 RESID 129 (E): H 8.580 8.580 8.299 0.281 RESID 130 (A): N 119.500 119.500 121.472 -1.972 RESID 130 (A): HA 3.850 3.850 3.794 0.056 RESID 130 (A): C 181.000 181.000 179.519 1.481 RESID 130 (A): CA 55.000 55.000 54.956 0.044 RESID 130 (A): CB 17.600 17.600 17.897 -0.297 RESID 130 (A): H 7.950 7.950 7.880 0.070 RESID 131 (Q): N 118.600 118.600 118.970 -0.370 RESID 131 (Q): HA 3.990 3.990 3.941 0.049 RESID 131 (Q): C 177.200 177.200 178.055 -0.855 RESID 131 (Q): CA 58.800 58.800 58.766 0.034 RESID 131 (Q): CB 28.000 28.000 28.621 -0.621 RESID 131 (Q): H 7.520 7.520 8.027 -0.507 RESID 132 (A): N 123.100 123.100 121.510 1.590 RESID 132 (A): HA 3.930 3.930 4.043 -0.113 RESID 132 (A): C 179.500 179.500 179.397 0.103 RESID 132 (A): CA 55.600 55.600 54.990 0.609 RESID 132 (A): CB 18.400 18.400 18.488 -0.088 RESID 132 (A): H 8.000 8.000 7.700 0.300 RESID 133 (K): N 117.200 117.200 118.065 -0.865 RESID 133 (K): HA 3.450 3.450 3.464 -0.014 RESID 133 (K): C 180.800 180.800 179.425 1.375 RESID 133 (K): CA 59.500 59.500 59.097 0.403 RESID 133 (K): CB 32.200 32.200 31.962 0.238 RESID 133 (K): H 8.170 8.170 7.809 0.361 RESID 134 (K): N 122.600 122.600 118.831 3.769 RESID 134 (K): HA 3.960 3.960 4.149 -0.189 RESID 134 (K): C 178.700 178.700 177.931 0.769 RESID 134 (K): CA 59.200 59.200 58.366 0.834 RESID 134 (K): CB 32.200 32.200 31.587 0.613 RESID 134 (K): H 7.830 7.830 7.779 0.051 RESID 135 (E): N 116.500 116.500 117.352 -0.852 RESID 135 (E): HA 4.030 4.030 4.446 -0.416 RESID 135 (E): C 174.500 174.500 175.078 -0.578 RESID 135 (E): CA 56.700 56.700 55.929 0.771 RESID 135 (E): CB 29.700 29.700 29.755 -0.055 RESID 135 (E): H 7.680 7.680 7.471 0.209 RESID 136 (K): N 116.800 116.800 117.326 -0.526 RESID 136 (K): HA 3.540 3.540 3.975 -0.435 RESID 136 (K): C 175.000 175.000 176.057 -1.057 RESID 136 (K): CA 56.800 56.800 56.801 -0.001 RESID 136 (K): CB 28.800 28.800 29.739 -0.939 RESID 136 (K): H 7.820 7.820 7.623 0.197 RESID 137 (L): N 117.000 117.000 117.881 -0.881 RESID 137 (L): HA 4.190 4.190 4.247 -0.057 RESID 137 (L): C 178.500 178.500 178.294 0.206 RESID 137 (L): CA 55.000 55.000 55.070 -0.070 RESID 137 (L): CB 44.000 44.000 42.689 1.311 RESID 137 (L): H 7.650 7.650 8.019 -0.369 RESID 138 (N): N 118.700 118.700 119.834 -1.134 RESID 138 (N): HA 3.730 3.730 4.325 -0.595 RESID 138 (N): C 176.300 176.300 176.526 -0.226 RESID 138 (N): CA 56.600 56.600 56.072 0.527 RESID 138 (N): CB 38.700 38.700 38.154 0.546 RESID 138 (N): H 9.050 9.050 9.041 0.009 RESID 139 (I): N 123.800 123.800 113.774 10.026 RESID 139 (I): HA 3.380 3.380 3.957 -0.577 RESID 139 (I): C 176.700 176.700 176.174 0.526 RESID 139 (I): CA 65.700 65.700 62.537 3.163 RESID 139 (I): CB 37.000 37.000 37.597 -0.597 RESID 139 (I): H 8.350 8.350 7.540 0.810 RESID 140 (W): N 119.700 119.700 118.708 0.992 RESID 140 (W): HA 4.940 4.940 4.807 0.133 RESID 140 (W): C 176.200 176.200 176.495 -0.295 RESID 140 (W): CA 54.900 54.900 55.862 -0.962 RESID 140 (W): CB 30.000 30.000 29.893 0.107 RESID 140 (W): H 7.850 7.850 8.082 -0.232 RESID 141 (S): N 116.100 116.100 115.219 0.881 RESID 141 (S): HA 4.220 4.220 4.557 -0.337 RESID 141 (S): C 175.200 175.200 174.896 0.304 RESID 141 (S): CA 59.800 59.800 57.439 2.361 RESID 141 (S): CB 64.600 64.600 64.392 0.208 RESID 141 (S): H 8.080 8.080 7.510 0.570 RESID 142 (E): N 121.200 121.200 124.732 -3.532 RESID 142 (E): HA 4.430 4.430 4.403 0.027 RESID 142 (E): C 176.200 176.200 176.117 0.083 RESID 142 (E): CA 56.100 56.100 58.551 -2.451 RESID 142 (E): CB 30.500 30.500 28.323 2.178 RESID 142 (E): H 8.020 8.020 8.809 -0.789 RESID 143 (D): N 121.400 121.400 124.146 -2.746 RESID 143 (D): HA 4.620 4.620 4.601 0.019 RESID 143 (D): C 176.100 176.100 176.060 0.040 RESID 143 (D): CA 54.800 54.800 55.083 -0.283 RESID 143 (D): CB 41.200 41.200 41.459 -0.259 RESID 143 (D): H 8.370 8.370 8.162 0.208 RESID 144 (N): N 119.300 119.300 119.597 -0.297 RESID 144 (N): HA 4.760 4.760 4.633 0.127 RESID 144 (N): C 175.200 175.200 175.119 0.081 RESID 144 (N): CA 53.200 53.200 54.398 -1.198 RESID 144 (N): CB 39.000 39.000 39.573 -0.573 RESID 144 (N): H 8.400 8.400 8.452 -0.052 RESID 145 (A): N 124.300 124.300 122.588 1.712 RESID 145 (A): HA 4.310 4.310 4.599 -0.289 RESID 145 (A): C 177.700 177.700 175.036 2.664 RESID 145 (A): CA 53.300 53.300 51.304 1.996 RESID 145 (A): CB 19.200 19.200 19.868 -0.668 RESID 145 (A): H 8.240 8.240 7.819 0.421 RESID 146 (D): N 119.200 119.200 123.686 -4.486 RESID 146 (D): HA 4.670 4.670 4.852 -0.182 RESID 146 (D): C 176.400 176.400 175.344 1.056 RESID 146 (D): CA 54.400 54.400 53.392 1.008 RESID 146 (D): CB 41.200 41.200 40.858 0.342 RESID 146 (D): H 8.340 8.340 8.601 -0.261 RESID 147 (S): N 116.100 116.100 119.266 -3.166 RESID 147 (S): HA 4.450 4.450 4.931 -0.481 RESID 147 (S): C 175.200 175.200 173.986 1.214 RESID 147 (S): CA 58.900 58.900 57.893 1.007 RESID 147 (S): CB 64.100 64.100 65.408 -1.308 RESID 147 (S): H 8.220 8.220 8.381 -0.161 RESID 148 (G): N 111.200 111.200 111.118 0.082 RESID 148 (G): C 173.400 173.400 172.748 0.652 RESID 148 (G): CA 45.500 45.500 45.303 0.197 RESID 148 (G): H 8.470 8.470 8.164 0.306 N HA C CA CB H RESID 3 (S): -0.930 0.297 ----- 0.598 3.339 0.247 RESID 4 (T): ----- -0.061 0.488 -0.126 0.033 ----- RESID 5 (K): -0.789 0.307 0.865 -0.139 -0.242 -0.126 RESID 6 (K): -0.106 0.059 -0.143 -0.225 1.309 -0.180 RESID 7 (L): 1.863 0.415 0.471 -1.545 -0.202 -0.148 RESID 8 (H): 3.181 0.024 -0.045 0.896 0.220 0.570 RESID 9 (K): -0.753 -0.055 -0.255 0.550 1.017 -0.232 RESID 10 (E): -0.685 0.080 -1.007 0.356 1.321 0.603 RESID 11 (P): ----- 0.246 -0.189 0.137 0.657 ----- RESID 12 (A): -4.511 -0.276 -0.262 0.652 1.113 -0.657 RESID 13 (T): -4.929 0.028 0.967 -1.173 -1.018 -0.266 RESID 14 (L): -1.951 -0.130 0.917 0.825 0.105 0.350 RESID 15 (I): -0.055 0.079 0.251 1.404 -0.641 -0.067 RESID 16 (K): -2.874 -0.086 0.106 2.022 -0.421 -0.175 RESID 17 (A): 3.094 -0.041 -1.468 0.708 -0.819 0.853 RESID 18 (I): -1.147 0.287 -1.215 -1.138 -0.765 -0.123 RESID 19 (D): 5.740 0.016 1.177 0.088 -3.253 0.285 RESID 20 (G): -3.408 ----- -1.912 0.463 ----- -0.292 RESID 21 (D): -5.123 0.192 0.355 -2.011 -0.190 -0.891 RESID 22 (T): -2.191 0.311 0.876 -0.557 0.896 0.175 RESID 23 (V): -1.782 -0.219 -1.161 0.748 0.637 -0.268 RESID 24 (K): 3.896 0.053 0.257 0.534 -0.460 0.462 RESID 25 (L): 4.034 0.208 -0.337 0.104 0.352 0.174 RESID 26 (M): 2.041 -0.028 0.604 -0.532 -2.128 0.509 RESID 27 (Y): -0.108 0.187 -1.162 0.412 2.682 -0.413 RESID 28 (K): 0.496 -0.267 0.924 0.035 -1.164 0.280 RESID 29 (G): -1.001 ----- 0.178 0.478 ----- 0.122 RESID 30 (Q): 0.969 0.149 0.088 0.170 1.324 0.098 RESID 31 (P): ----- -0.097 1.406 -0.337 -0.223 ----- RESID 32 (M): 0.071 -0.268 0.178 1.164 0.026 0.210 RESID 33 (T): 0.660 -0.490 -0.804 1.518 -0.510 0.395 RESID 34 (F): -0.787 -0.299 -0.685 0.397 -0.880 0.029 RESID 35 (R): 2.489 -0.238 -1.668 -2.184 -0.287 0.894 RESID 38 (L): ----- 0.129 -1.772 -0.575 -2.329 ----- RESID 39 (V): -7.053 0.572 0.528 -1.631 2.468 -0.479 RESID 40 (D): -4.346 0.297 -1.166 1.108 -0.115 -0.248 RESID 41 (T): 1.255 0.217 ----- -0.905 0.294 0.264 RESID 42 (P): ----- -0.100 ----- -0.209 -0.250 ----- RESID 50 (G): ----- ----- 6.311 ----- ----- ----- RESID 51 (V): 1.933 -0.222 2.765 2.385 ----- 0.090 RESID 54 (Y): ----- ----- 1.330 ----- ----- ----- RESID 55 (G): -3.943 ----- 1.703 4.111 ----- 0.638 RESID 57 (E): ----- 0.074 1.757 4.442 ----- ----- RESID 58 (A): 1.935 0.237 -0.383 0.613 -0.450 0.143 RESID 59 (S): -3.038 -0.280 0.460 -0.218 0.462 -0.230 RESID 60 (A): -0.604 -0.153 0.240 0.904 -0.315 0.897 RESID 61 (F): 1.685 -0.092 0.907 -0.522 0.486 -0.331 RESID 62 (T): 4.551 -0.386 -0.828 0.081 -0.046 -0.102 RESID 63 (K): -1.876 -0.251 -1.757 0.409 0.954 0.303 RESID 64 (K): -1.401 -0.063 -0.560 -0.163 -0.299 -0.243 RESID 65 (M): -1.345 -0.259 1.046 1.102 -0.410 -0.088 RESID 66 (V): -6.455 0.224 0.134 -0.554 -0.540 0.337 RESID 67 (E): 2.560 -0.159 0.327 0.568 -0.642 0.735 RESID 68 (N): -2.916 -0.051 0.290 -0.863 -0.691 -0.525 RESID 69 (A): -1.033 0.162 0.194 -1.161 0.214 -0.543 RESID 70 (K): 1.721 0.219 0.529 0.368 -0.875 0.970 RESID 71 (K): 3.380 0.130 0.131 -0.110 0.817 1.331 RESID 72 (I): 3.868 0.110 0.509 -1.490 -1.719 0.097 RESID 73 (E): -3.623 -0.062 -0.625 -0.613 2.559 -0.304 RESID 74 (V): -0.692 -0.097 -0.237 -0.146 1.316 0.471 RESID 75 (E): -0.939 0.087 -0.063 0.577 3.754 -0.013 RESID 76 (F): -0.881 -0.264 -0.378 0.504 -0.210 0.224 RESID 77 (D): -0.385 0.332 0.745 -2.354 -0.890 0.676 RESID 78 (K): -0.038 -0.167 -0.104 0.548 0.748 1.773 RESID 79 (G): 1.542 ----- -0.483 0.029 ----- 0.904 RESID 80 (Q): 4.404 -0.379 1.006 1.422 -0.947 0.117 RESID 81 (R): -1.321 0.283 0.900 -0.788 1.114 -0.038 RESID 82 (T): 0.317 0.632 1.188 -1.167 0.220 -0.051 RESID 83 (D): -0.561 0.073 0.864 -1.881 -0.649 -0.326 RESID 85 (Y): 1.611 0.019 0.841 -0.546 -0.499 -0.865 RESID 86 (G): 0.739 ----- 0.426 0.240 ----- 0.156 RESID 87 (R): 2.027 -0.302 0.433 0.508 -1.344 1.126 RESID 88 (G): -0.232 ----- -0.990 0.555 ----- 0.253 RESID 89 (L): -0.881 0.146 -0.790 -1.043 1.048 -0.307 RESID 90 (A): -4.674 0.084 1.146 0.182 1.523 -0.530 RESID 91 (Y): 2.164 0.071 -0.617 -0.428 -1.059 0.027 RESID 92 (I): -2.818 0.576 -1.665 -2.508 0.311 -0.793 RESID 93 (Y): -1.686 0.139 -0.579 0.299 1.949 0.136 RESID 94 (A): -1.354 0.206 -1.491 -0.369 0.759 0.062 RESID 95 (D): 1.644 0.127 -0.152 0.770 -1.232 0.335 RESID 96 (G): -0.714 ----- -0.274 0.062 ----- 0.781 RESID 97 (K): -2.316 0.148 -0.051 -0.680 0.429 -0.258 RESID 98 (M): 2.253 -0.493 0.869 1.852 4.320 0.425 RESID 99 (V): -23.264 0.193 -0.604 -0.151 1.182 1.284 RESID 100 (N): -7.986 -0.195 -3.089 0.263 -3.394 1.335 RESID 101 (E): -7.920 -0.395 -2.128 0.690 0.673 -1.513 RESID 102 (A): -0.414 -0.073 -0.389 0.056 -0.471 0.078 RESID 103 (L): -2.282 -0.269 0.007 0.091 3.894 -0.337 RESID 104 (V): -2.560 -0.165 1.109 -1.249 0.267 -0.777 RESID 105 (R): 3.747 -0.227 -1.789 -1.430 -1.487 0.638 RESID 106 (Q): -5.921 0.026 0.039 -0.603 -0.701 -0.321 RESID 107 (G): 0.260 ----- -1.942 0.206 ----- 0.235 RESID 108 (L): -2.457 -0.250 -2.966 -0.997 0.583 -0.662 RESID 109 (A): -5.665 -0.045 -0.777 -0.812 3.189 -0.362 RESID 110 (K): -1.957 0.269 0.163 -0.756 -0.582 -0.583 RESID 111 (V): 1.751 0.188 0.759 1.004 -0.435 -0.035 RESID 112 (A): 1.301 -0.520 -2.957 1.022 2.271 -0.633 RESID 114 (V): -0.785 -0.391 -1.826 -0.366 -1.991 -0.600 RESID 115 (Y): -0.024 0.428 0.726 -2.092 0.547 0.315 RESID 116 (K): -3.319 -0.413 -0.515 1.462 -0.340 1.054 RESID 117 (P): ----- 0.119 -0.511 1.104 0.882 ----- RESID 118 (N): 7.540 0.365 0.562 -1.710 -0.914 0.856 RESID 119 (N): -0.129 -0.038 2.926 -1.264 -1.185 -0.164 RESID 120 (T): 6.083 -0.541 1.099 5.302 -2.772 1.434 RESID 121 (H): -5.176 0.547 -0.425 -1.700 -1.019 -1.139 RESID 122 (E): -1.531 -0.266 -0.761 0.609 0.689 -1.216 RESID 123 (Q): -0.116 -0.051 0.058 0.961 -0.951 0.329 RESID 124 (L): 1.454 -0.002 0.751 0.880 0.296 0.084 RESID 125 (L): 0.275 0.040 0.159 1.057 -0.194 0.190 RESID 126 (R): -1.495 0.092 1.304 0.312 -1.102 0.396 RESID 127 (K): 3.893 0.095 0.709 0.741 -0.205 0.127 RESID 128 (S): 1.316 0.223 -0.749 1.261 -0.449 -0.361 RESID 129 (E): 2.214 -0.204 -0.811 -0.095 1.165 0.281 RESID 130 (A): -1.972 0.056 1.481 0.044 -0.297 0.070 RESID 131 (Q): -0.370 0.049 -0.855 0.034 -0.621 -0.507 RESID 132 (A): 1.590 -0.113 0.103 0.609 -0.088 0.300 RESID 133 (K): -0.865 -0.014 1.375 0.403 0.238 0.361 RESID 134 (K): 3.769 -0.189 0.769 0.834 0.613 0.051 RESID 135 (E): -0.852 -0.416 -0.578 0.771 -0.055 0.209 RESID 136 (K): -0.526 -0.435 -1.057 -0.001 -0.939 0.197 RESID 137 (L): -0.881 -0.057 0.206 -0.070 1.311 -0.369 RESID 138 (N): -1.134 -0.595 -0.226 0.527 0.546 0.009 RESID 139 (I): 10.026 -0.577 0.526 3.163 -0.597 0.810 RESID 140 (W): 0.992 0.133 -0.295 -0.962 0.107 -0.232 RESID 141 (S): 0.881 -0.337 0.304 2.361 0.208 0.570 RESID 142 (E): -3.532 0.027 0.083 -2.451 2.178 -0.789 RESID 143 (D): -2.746 0.019 0.040 -0.283 -0.259 0.208 RESID 144 (N): -0.297 0.127 0.081 -1.198 -0.573 -0.052 RESID 145 (A): 1.712 -0.289 2.664 1.996 -0.668 0.421 RESID 146 (D): -4.486 -0.182 1.056 1.008 0.342 -0.261 RESID 147 (S): -3.166 -0.481 1.214 1.007 -1.308 -0.161 RESID 148 (G): 0.082 ----- 0.652 0.197 ----- 0.306 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 124 Average Difference: 0.497 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 140 Average Difference: 0.013 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 130 Average Difference: -0.058 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 131 Average Difference: -0.141 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 120 Average Difference: -0.088 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 124 Average Difference: -0.086 +/- 0.555 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 117.209 3.091 RESID 2 (T): HA 4.430 4.430 4.360 0.070 RESID 2 (T): C 174.400 174.400 174.977 -0.577 RESID 2 (T): CA 62.100 62.100 62.966 -0.866 RESID 2 (T): CB 69.900 69.900 69.140 0.760 RESID 2 (T): H 8.320 8.320 8.259 0.061 RESID 3 (S): N 118.700 118.700 116.073 2.627 RESID 3 (S): HA 5.000 5.000 4.606 0.394 RESID 3 (S): CA 58.400 58.400 57.264 1.137 RESID 3 (S): CB 68.800 68.800 64.686 4.114 RESID 3 (S): H 8.520 8.520 7.660 0.860 RESID 4 (T): HA 4.380 4.380 4.424 -0.044 RESID 4 (T): C 174.400 174.400 174.711 -0.311 RESID 4 (T): CA 62.000 62.000 61.690 0.310 RESID 4 (T): CB 69.700 69.700 69.026 0.674 RESID 5 (K): N 124.000 124.000 128.827 -4.827 RESID 5 (K): HA 4.370 4.370 4.469 -0.099 RESID 5 (K): C 176.100 176.100 175.513 0.587 RESID 5 (K): CA 56.500 56.500 55.133 1.367 RESID 5 (K): CB 32.900 32.900 31.661 1.239 RESID 5 (K): H 8.320 8.320 8.649 -0.329 RESID 6 (K): N 122.500 122.500 119.250 3.250 RESID 6 (K): HA 4.400 4.400 4.502 -0.102 RESID 6 (K): C 176.200 176.200 175.288 0.912 RESID 6 (K): CA 55.900 55.900 54.340 1.560 RESID 6 (K): CB 33.600 33.600 35.196 -1.596 RESID 6 (K): H 8.220 8.220 7.601 0.619 RESID 7 (L): N 122.200 122.200 120.384 1.816 RESID 7 (L): HA 4.550 4.550 4.634 -0.084 RESID 7 (L): C 176.600 176.600 177.086 -0.486 RESID 7 (L): CA 54.800 54.800 54.472 0.328 RESID 7 (L): CB 41.500 41.500 43.063 -1.563 RESID 7 (L): H 8.340 8.340 8.381 -0.041 RESID 8 (H): N 119.200 119.200 117.107 2.093 RESID 8 (H): HA 4.990 4.990 4.998 -0.008 RESID 8 (H): C 173.700 173.700 174.027 -0.327 RESID 8 (H): CA 55.300 55.300 54.596 0.703 RESID 8 (H): CB 32.200 32.200 32.352 -0.152 RESID 8 (H): H 8.860 8.860 8.522 0.338 RESID 9 (K): N 124.000 124.000 124.279 -0.279 RESID 9 (K): HA 4.840 4.840 4.828 0.012 RESID 9 (K): C 176.400 176.400 176.098 0.302 RESID 9 (K): CA 55.700 55.700 55.051 0.649 RESID 9 (K): CB 34.700 34.700 33.927 0.773 RESID 9 (K): H 8.480 8.480 8.636 -0.156 RESID 10 (E): N 123.100 123.100 122.329 0.771 RESID 10 (E): HA 5.060 5.060 5.016 0.044 RESID 10 (E): C 173.200 173.200 174.397 -1.197 RESID 10 (E): CA 53.400 53.400 53.001 0.399 RESID 10 (E): CB 33.000 33.000 32.008 0.992 RESID 10 (E): H 9.390 9.390 8.835 0.555 RESID 11 (P): HA 4.900 4.900 4.852 0.048 RESID 11 (P): C 175.400 175.400 175.507 -0.107 RESID 11 (P): CA 63.100 63.100 62.816 0.284 RESID 11 (P): CB 33.000 33.000 32.316 0.683 RESID 12 (A): N 119.700 119.700 124.402 -4.702 RESID 12 (A): HA 4.990 4.990 5.576 -0.586 RESID 12 (A): C 175.400 175.400 175.606 -0.206 RESID 12 (A): CA 51.600 51.600 50.681 0.919 RESID 12 (A): CB 24.600 24.600 23.532 1.068 RESID 12 (A): H 8.070 8.070 8.948 -0.878 RESID 13 (T): N 109.100 109.100 114.767 -5.667 RESID 13 (T): HA 4.700 4.700 4.634 0.066 RESID 13 (T): C 174.000 174.000 173.024 0.976 RESID 13 (T): CA 60.700 60.700 61.425 -0.725 RESID 13 (T): CB 71.600 71.600 72.237 -0.637 RESID 13 (T): H 8.090 8.090 8.364 -0.274 RESID 14 (L): N 125.200 125.200 127.123 -1.923 RESID 14 (L): HA 4.140 4.140 4.225 -0.085 RESID 14 (L): C 176.700 176.700 175.647 1.053 RESID 14 (L): CA 56.800 56.800 56.193 0.607 RESID 14 (L): CB 42.900 42.900 42.817 0.083 RESID 14 (L): H 9.150 9.150 8.870 0.280 RESID 15 (I): N 125.200 125.200 126.010 -0.810 RESID 15 (I): HA 4.220 4.220 4.283 -0.063 RESID 15 (I): C 175.900 175.900 176.142 -0.242 RESID 15 (I): CA 64.300 64.300 62.853 1.447 RESID 15 (I): CB 38.700 38.700 39.503 -0.803 RESID 15 (I): H 8.460 8.460 8.657 -0.197 RESID 16 (K): N 114.100 114.100 117.702 -3.602 RESID 16 (K): HA 4.460 4.460 4.566 -0.106 RESID 16 (K): C 174.000 174.000 174.593 -0.593 RESID 16 (K): CA 56.600 56.600 54.667 1.933 RESID 16 (K): CB 35.300 35.300 36.967 -1.667 RESID 16 (K): H 8.050 8.050 8.280 -0.230 RESID 17 (A): N 129.100 129.100 126.315 2.785 RESID 17 (A): HA 4.480 4.480 4.425 0.055 RESID 17 (A): C 175.700 175.700 177.156 -1.456 RESID 17 (A): CA 52.300 52.300 52.563 -0.263 RESID 17 (A): CB 18.200 18.200 19.302 -1.102 RESID 17 (A): H 9.470 9.470 8.576 0.894 RESID 18 (I): N 123.500 123.500 123.597 -0.097 RESID 18 (I): HA 4.110 4.110 4.231 -0.121 RESID 18 (I): C 175.100 175.100 176.019 -0.919 RESID 18 (I): CA 63.200 63.200 62.650 0.550 RESID 18 (I): CB 37.800 37.800 38.442 -0.642 RESID 18 (I): H 8.070 8.070 8.294 -0.224 RESID 19 (D): N 120.500 120.500 115.524 4.976 RESID 19 (D): HA 4.730 4.730 4.798 -0.068 RESID 19 (D): C 176.800 176.800 177.162 -0.362 RESID 19 (D): CA 53.400 53.400 53.431 -0.031 RESID 19 (D): CB 40.100 40.100 43.145 -3.045 RESID 19 (D): H 8.290 8.290 8.139 0.151 RESID 20 (G): N 103.500 103.500 107.627 -4.127 RESID 20 (G): C 173.300 173.300 175.049 -1.749 RESID 20 (G): CA 47.700 47.700 47.502 0.198 RESID 20 (G): H 8.460 8.460 8.721 -0.261 RESID 21 (D): N 111.200 111.200 117.012 -5.812 RESID 21 (D): HA 4.850 4.850 4.707 0.143 RESID 21 (D): C 175.300 175.300 175.006 0.294 RESID 21 (D): CA 52.100 52.100 53.179 -1.079 RESID 21 (D): CB 40.600 40.600 40.365 0.235 RESID 21 (D): H 7.640 7.640 7.891 -0.251 RESID 22 (T): N 113.200 113.200 115.713 -2.513 RESID 22 (T): HA 5.700 5.700 5.208 0.492 RESID 22 (T): C 174.000 174.000 173.219 0.781 RESID 22 (T): CA 61.000 61.000 61.866 -0.866 RESID 22 (T): CB 71.800 71.800 71.630 0.170 RESID 22 (T): H 7.610 7.610 7.082 0.528 RESID 23 (V): N 118.000 118.000 120.733 -2.733 RESID 23 (V): HA 4.620 4.620 4.789 -0.169 RESID 23 (V): C 172.100 172.100 173.128 -1.028 RESID 23 (V): CA 60.100 60.100 59.882 0.218 RESID 23 (V): CB 36.200 36.200 35.273 0.927 RESID 23 (V): H 8.910 8.910 9.262 -0.352 RESID 24 (K): N 127.000 127.000 124.473 2.527 RESID 24 (K): HA 5.440 5.440 5.208 0.232 RESID 24 (K): C 175.200 175.200 174.959 0.241 RESID 24 (K): CA 55.600 55.600 55.023 0.577 RESID 24 (K): CB 34.400 34.400 34.414 -0.014 RESID 24 (K): H 9.470 9.470 9.015 0.455 RESID 25 (L): N 127.000 127.000 122.641 4.359 RESID 25 (L): HA 5.210 5.210 5.005 0.205 RESID 25 (L): C 174.500 174.500 174.739 -0.239 RESID 25 (L): CA 53.100 53.100 52.879 0.221 RESID 25 (L): CB 45.500 45.500 45.112 0.388 RESID 25 (L): H 9.380 9.380 9.323 0.057 RESID 26 (M): N 122.000 122.000 119.877 2.123 RESID 26 (M): HA 4.880 4.880 5.086 -0.206 RESID 26 (M): C 175.100 175.100 174.669 0.431 RESID 26 (M): CA 54.700 54.700 54.865 -0.165 RESID 26 (M): CB 31.400 31.400 33.871 -2.471 RESID 26 (M): H 9.530 9.530 9.060 0.470 RESID 27 (Y): N 129.600 129.600 129.980 -0.380 RESID 27 (Y): HA 5.050 5.050 4.835 0.215 RESID 27 (Y): C 173.900 173.900 175.365 -1.465 RESID 27 (Y): CA 57.000 57.000 57.049 -0.049 RESID 27 (Y): CB 41.700 41.700 38.984 2.716 RESID 27 (Y): H 9.040 9.040 9.537 -0.497 RESID 28 (K): N 127.600 127.600 128.664 -1.064 RESID 28 (K): HA 3.590 3.590 3.763 -0.173 RESID 28 (K): C 176.900 176.900 175.799 1.101 RESID 28 (K): CA 57.100 57.100 57.405 -0.305 RESID 28 (K): CB 29.700 29.700 30.259 -0.559 RESID 28 (K): H 9.310 9.310 8.587 0.723 RESID 29 (G): N 102.400 102.400 102.354 0.046 RESID 29 (G): C 173.600 173.600 174.274 -0.674 RESID 29 (G): CA 45.600 45.600 44.822 0.778 RESID 29 (G): H 8.450 8.450 8.573 -0.123 RESID 30 (Q): N 119.300 119.300 119.611 -0.311 RESID 30 (Q): HA 5.030 5.030 4.926 0.104 RESID 30 (Q): C 173.200 173.200 173.306 -0.106 RESID 30 (Q): CA 52.200 52.200 52.085 0.115 RESID 30 (Q): CB 31.200 31.200 29.664 1.536 RESID 30 (Q): H 7.820 7.820 8.077 -0.257 RESID 31 (P): HA 4.880 4.880 4.786 0.094 RESID 31 (P): C 177.400 177.400 175.745 1.655 RESID 31 (P): CA 62.600 62.600 63.167 -0.567 RESID 31 (P): CB 31.900 31.900 31.613 0.286 RESID 32 (M): N 125.700 125.700 125.513 0.187 RESID 32 (M): HA 4.670 4.670 4.992 -0.322 RESID 32 (M): C 174.600 174.600 174.177 0.423 RESID 32 (M): CA 55.800 55.800 54.810 0.990 RESID 32 (M): CB 37.200 37.200 37.530 -0.330 RESID 32 (M): H 9.570 9.570 9.299 0.271 RESID 33 (T): N 123.600 123.600 122.510 1.090 RESID 33 (T): HA 4.510 4.510 5.114 -0.604 RESID 33 (T): C 173.100 173.100 173.786 -0.686 RESID 33 (T): CA 64.300 64.300 62.200 2.100 RESID 33 (T): CB 68.800 68.800 69.724 -0.924 RESID 33 (T): H 8.990 8.990 8.584 0.406 RESID 34 (F): N 126.100 126.100 126.659 -0.559 RESID 34 (F): HA 4.890 4.890 5.155 -0.265 RESID 34 (F): C 173.400 173.400 174.154 -0.754 RESID 34 (F): CA 57.300 57.300 56.995 0.305 RESID 34 (F): CB 41.900 41.900 41.217 0.683 RESID 34 (F): H 9.610 9.610 9.574 0.036 RESID 35 (R): N 124.200 124.200 124.465 -0.265 RESID 35 (R): HA 5.080 5.080 5.510 -0.430 RESID 35 (R): C 174.600 174.600 175.272 -0.672 RESID 35 (R): CA 52.100 52.100 54.023 -1.923 RESID 35 (R): CB 33.600 33.600 33.914 -0.314 RESID 35 (R): H 9.640 9.640 8.418 1.222 RESID 38 (L): HA 4.330 4.330 4.436 -0.106 RESID 38 (L): C 175.200 175.200 176.316 -1.116 RESID 38 (L): CA 56.600 56.600 55.711 0.889 RESID 38 (L): CB 40.100 40.100 41.189 -1.089 RESID 39 (V): N 104.500 104.500 113.768 -9.268 RESID 39 (V): HA 5.580 5.580 5.241 0.339 RESID 39 (V): C 175.600 175.600 174.862 0.738 RESID 39 (V): CA 57.800 57.800 58.761 -0.961 RESID 39 (V): CB 36.400 36.400 34.555 1.845 RESID 39 (V): H 6.920 6.920 7.428 -0.508 RESID 40 (D): N 121.500 121.500 124.378 -2.878 RESID 40 (D): HA 5.260 5.260 5.072 0.188 RESID 40 (D): C 174.600 174.600 175.013 -0.413 RESID 40 (D): CA 54.100 54.100 53.093 1.007 RESID 40 (D): CB 44.100 44.100 45.090 -0.990 RESID 40 (D): H 8.880 8.880 9.097 -0.217 RESID 41 (T): N 118.700 118.700 116.795 1.905 RESID 41 (T): HA 5.020 5.020 5.000 0.020 RESID 41 (T): CA 58.300 58.300 58.639 -0.339 RESID 41 (T): CB 68.900 68.900 69.551 -0.651 RESID 41 (T): H 8.520 8.520 8.765 -0.245 RESID 42 (P): HA 4.440 4.440 4.574 -0.134 RESID 42 (P): CA 62.200 62.200 62.247 -0.047 RESID 42 (P): CB 32.300 32.300 30.685 1.615 RESID 50 (G): C 179.800 179.800 174.377 5.423 RESID 51 (V): N 119.200 119.200 119.477 -0.277 RESID 51 (V): HA 4.160 4.160 3.842 0.318 RESID 51 (V): C 178.600 178.600 176.790 1.810 RESID 51 (V): CA 63.500 63.500 63.014 0.486 RESID 51 (V): H 7.820 7.820 8.285 -0.465 RESID 54 (Y): C 176.300 176.300 176.915 -0.615 RESID 55 (G): N 108.900 108.900 106.090 2.810 RESID 55 (G): C 174.300 174.300 171.647 2.653 RESID 55 (G): CA 48.400 48.400 43.989 4.410 RESID 55 (G): H 8.810 8.810 7.604 1.206 RESID 57 (E): HA 4.010 4.010 4.359 -0.349 RESID 57 (E): C 179.500 179.500 177.302 2.198 RESID 57 (E): CA 61.700 61.700 54.330 7.370 RESID 58 (A): N 125.000 125.000 128.478 -3.478 RESID 58 (A): HA 4.170 4.170 4.052 0.118 RESID 58 (A): C 178.700 178.700 179.509 -0.809 RESID 58 (A): CA 55.800 55.800 55.895 -0.095 RESID 58 (A): CB 18.200 18.200 18.810 -0.610 RESID 58 (A): H 8.940 8.940 8.862 0.078 RESID 59 (S): N 111.900 111.900 115.292 -3.392 RESID 59 (S): HA 3.740 3.740 4.266 -0.526 RESID 59 (S): C 177.100 177.100 176.805 0.295 RESID 59 (S): CA 62.000 62.000 62.184 -0.184 RESID 59 (S): CB 62.900 62.900 62.849 0.051 RESID 59 (S): H 8.340 8.340 8.878 -0.538 RESID 60 (A): N 122.900 122.900 124.423 -1.523 RESID 60 (A): HA 4.070 4.070 4.093 -0.023 RESID 60 (A): C 179.100 179.100 178.988 0.112 RESID 60 (A): CA 55.100 55.100 54.839 0.261 RESID 60 (A): CB 18.200 18.200 18.491 -0.291 RESID 60 (A): H 8.440 8.440 8.415 0.025 RESID 61 (F): N 121.700 121.700 119.438 2.262 RESID 61 (F): HA 4.050 4.050 4.288 -0.238 RESID 61 (F): C 178.100 178.100 177.317 0.783 RESID 61 (F): CA 61.800 61.800 61.362 0.438 RESID 61 (F): CB 39.800 39.800 39.488 0.312 RESID 61 (F): H 8.190 8.190 8.858 -0.668 RESID 62 (T): N 120.200 120.200 116.245 3.955 RESID 62 (T): HA 3.560 3.560 3.786 -0.226 RESID 62 (T): C 175.300 175.300 176.476 -1.176 RESID 62 (T): CA 67.600 67.600 66.997 0.603 RESID 62 (T): CB 68.400 68.400 68.281 0.119 RESID 62 (T): H 8.540 8.540 8.629 -0.089 RESID 63 (K): N 120.000 120.000 121.793 -1.793 RESID 63 (K): HA 3.560 3.560 3.903 -0.343 RESID 63 (K): C 176.800 176.800 178.720 -1.920 RESID 63 (K): CA 60.400 60.400 59.688 0.712 RESID 63 (K): CB 33.300 33.300 32.417 0.883 RESID 63 (K): H 7.910 7.910 7.840 0.070 RESID 64 (K): N 117.200 117.200 118.718 -1.518 RESID 64 (K): HA 3.940 3.940 4.129 -0.189 RESID 64 (K): C 178.700 178.700 179.484 -0.784 RESID 64 (K): CA 59.200 59.200 58.691 0.509 RESID 64 (K): CB 31.900 31.900 31.836 0.064 RESID 64 (K): H 8.000 8.000 8.253 -0.253 RESID 65 (M): N 116.200 116.200 117.743 -1.543 RESID 65 (M): HA 3.890 3.890 4.036 -0.146 RESID 65 (M): C 179.200 179.200 178.240 0.960 RESID 65 (M): CA 59.800 59.800 57.526 2.274 RESID 65 (M): CB 32.200 32.200 31.575 0.625 RESID 65 (M): H 7.680 7.680 7.891 -0.211 RESID 66 (V): N 107.700 107.700 113.590 -5.890 RESID 66 (V): HA 4.150 4.150 3.813 0.337 RESID 66 (V): C 177.500 177.500 177.584 -0.084 RESID 66 (V): CA 64.300 64.300 64.859 -0.559 RESID 66 (V): CB 31.100 31.100 30.578 0.522 RESID 66 (V): H 8.220 8.220 7.559 0.661 RESID 67 (E): N 121.000 121.000 119.478 1.522 RESID 67 (E): HA 3.960 3.960 4.066 -0.106 RESID 67 (E): C 178.000 178.000 177.842 0.158 RESID 67 (E): CA 59.200 59.200 58.778 0.422 RESID 67 (E): CB 29.100 29.100 29.740 -0.640 RESID 67 (E): H 8.750 8.750 8.260 0.490 RESID 68 (N): N 113.400 113.400 115.514 -2.114 RESID 68 (N): HA 4.660 4.660 4.644 0.016 RESID 68 (N): C 174.600 174.600 175.134 -0.534 RESID 68 (N): CA 53.400 53.400 53.941 -0.541 RESID 68 (N): CB 38.900 38.900 39.259 -0.359 RESID 68 (N): H 7.400 7.400 7.831 -0.431 RESID 69 (A): N 121.100 121.100 122.324 -1.224 RESID 69 (A): HA 4.490 4.490 4.514 -0.024 RESID 69 (A): C 177.800 177.800 177.998 -0.198 RESID 69 (A): CA 51.400 51.400 52.511 -1.111 RESID 69 (A): CB 19.200 19.200 19.073 0.127 RESID 69 (A): H 6.680 6.680 7.275 -0.595 RESID 70 (K): N 125.700 125.700 123.209 2.491 RESID 70 (K): HA 4.370 4.370 4.135 0.235 RESID 70 (K): C 177.800 177.800 176.818 0.982 RESID 70 (K): CA 57.800 57.800 57.270 0.530 RESID 70 (K): CB 32.000 32.000 32.821 -0.821 RESID 70 (K): H 10.130 10.130 8.455 1.675 RESID 71 (K): N 121.300 121.300 116.637 4.663 RESID 71 (K): HA 4.660 4.660 4.499 0.161 RESID 71 (K): C 174.600 174.600 174.447 0.153 RESID 71 (K): CA 55.500 55.500 55.409 0.091 RESID 71 (K): CB 35.400 35.400 35.017 0.383 RESID 71 (K): H 8.920 8.920 7.475 1.445 RESID 72 (I): N 128.900 128.900 124.827 4.073 RESID 72 (I): HA 5.240 5.240 5.167 0.073 RESID 72 (I): C 175.300 175.300 175.052 0.248 RESID 72 (I): CA 58.700 58.700 60.113 -1.413 RESID 72 (I): CB 38.100 38.100 39.816 -1.716 RESID 72 (I): H 8.960 8.960 8.493 0.467 RESID 73 (E): N 123.100 123.100 126.843 -3.743 RESID 73 (E): HA 5.240 5.240 5.332 -0.092 RESID 73 (E): C 174.900 174.900 175.586 -0.686 RESID 73 (E): CA 53.600 53.600 54.297 -0.697 RESID 73 (E): CB 36.200 36.200 33.611 2.588 RESID 73 (E): H 8.810 8.810 9.120 -0.310 RESID 74 (V): N 117.300 117.300 118.400 -1.100 RESID 74 (V): HA 4.550 4.550 4.782 -0.232 RESID 74 (V): C 174.000 174.000 174.303 -0.303 RESID 74 (V): CA 59.500 59.500 59.641 -0.141 RESID 74 (V): CB 34.200 34.200 32.913 1.287 RESID 74 (V): H 9.510 9.510 9.094 0.416 RESID 75 (E): N 126.900 126.900 127.917 -1.017 RESID 75 (E): HA 5.160 5.160 5.066 0.094 RESID 75 (E): C 175.600 175.600 175.515 0.085 RESID 75 (E): CA 54.500 54.500 54.103 0.397 RESID 75 (E): CB 35.900 35.900 32.408 3.492 RESID 75 (E): H 8.860 8.860 9.182 -0.322 RESID 76 (F): N 126.400 126.400 127.009 -0.609 RESID 76 (F): HA 4.740 4.740 4.888 -0.148 RESID 76 (F): C 175.600 175.600 175.895 -0.295 RESID 76 (F): CA 59.500 59.500 58.467 1.033 RESID 76 (F): CB 39.700 39.700 40.090 -0.390 RESID 76 (F): H 8.770 8.770 8.628 0.142 RESID 77 (D): N 123.000 123.000 123.105 -0.105 RESID 77 (D): HA 5.310 5.310 4.953 0.357 RESID 77 (D): C 177.600 177.600 176.875 0.725 RESID 77 (D): CA 51.800 51.800 54.192 -2.392 RESID 77 (D): CB 42.900 42.900 43.768 -0.868 RESID 77 (D): H 9.310 9.310 8.976 0.334 RESID 78 (K): N 119.100 119.100 118.909 0.191 RESID 78 (K): HA 4.240 4.240 4.415 -0.175 RESID 78 (K): C 177.100 177.100 177.093 0.007 RESID 78 (K): CA 57.700 57.700 57.753 -0.053 RESID 78 (K): CB 33.400 33.400 32.346 1.054 RESID 78 (K): H 10.360 10.360 8.714 1.646 RESID 79 (G): N 111.100 111.100 109.495 1.605 RESID 79 (G): C 173.600 173.600 173.547 0.053 RESID 79 (G): CA 44.500 44.500 44.593 -0.093 RESID 79 (G): H 8.680 8.680 7.926 0.754 RESID 80 (Q): N 124.800 124.800 121.174 3.626 RESID 80 (Q): HA 4.140 4.140 4.500 -0.360 RESID 80 (Q): C 176.900 176.900 175.657 1.243 RESID 80 (Q): CA 57.200 57.200 55.658 1.542 RESID 80 (Q): CB 29.200 29.200 30.064 -0.864 RESID 80 (Q): H 8.800 8.800 8.282 0.518 RESID 81 (R): N 120.700 120.700 122.159 -1.459 RESID 81 (R): HA 4.620 4.620 4.213 0.407 RESID 81 (R): C 176.200 176.200 175.351 0.849 RESID 81 (R): CA 57.500 57.500 58.583 -1.083 RESID 81 (R): CB 32.000 32.000 30.822 1.178 RESID 81 (R): H 8.640 8.640 8.823 -0.183 RESID 82 (T): N 107.900 107.900 106.243 1.657 RESID 82 (T): HA 5.540 5.540 4.818 0.722 RESID 82 (T): C 174.600 174.600 173.669 0.931 RESID 82 (T): CA 58.400 58.400 59.989 -1.589 RESID 82 (T): CB 72.500 72.500 71.509 0.991 RESID 82 (T): H 7.300 7.300 7.389 -0.089 RESID 83 (D): N 121.300 121.300 120.118 1.182 RESID 83 (D): HA 4.660 4.660 4.773 -0.113 RESID 83 (D): C 179.000 179.000 178.463 0.537 RESID 83 (D): CA 51.700 51.700 52.656 -0.956 RESID 83 (D): CB 42.100 42.100 43.276 -1.177 RESID 83 (D): H 8.590 8.590 8.814 -0.224 RESID 85 (Y): N 119.300 119.300 118.432 0.868 RESID 85 (Y): HA 4.600 4.600 4.318 0.282 RESID 85 (Y): C 176.100 176.100 176.066 0.034 RESID 85 (Y): CA 57.100 57.100 58.901 -1.801 RESID 85 (Y): CB 37.900 37.900 38.547 -0.647 RESID 85 (Y): H 7.650 7.650 8.240 -0.590 RESID 86 (G): N 108.500 108.500 106.705 1.795 RESID 86 (G): C 174.400 174.400 173.807 0.593 RESID 86 (G): CA 45.400 45.400 45.023 0.377 RESID 86 (G): H 8.120 8.120 8.005 0.115 RESID 87 (R): N 121.600 121.600 121.117 0.483 RESID 87 (R): HA 4.430 4.430 4.601 -0.171 RESID 87 (R): C 177.000 177.000 176.659 0.341 RESID 87 (R): CA 55.300 55.300 55.454 -0.154 RESID 87 (R): CB 30.000 30.000 30.673 -0.673 RESID 87 (R): H 8.600 8.600 7.628 0.972 RESID 88 (G): N 108.000 108.000 110.823 -2.823 RESID 88 (G): C 171.800 171.800 172.586 -0.786 RESID 88 (G): CA 44.800 44.800 44.251 0.549 RESID 88 (G): H 8.780 8.780 8.397 0.383 RESID 89 (L): N 125.100 125.100 124.844 0.256 RESID 89 (L): HA 5.190 5.190 4.865 0.325 RESID 89 (L): C 174.800 174.800 175.468 -0.668 RESID 89 (L): CA 52.800 52.800 53.807 -1.007 RESID 89 (L): CB 42.900 42.900 41.997 0.903 RESID 89 (L): H 8.220 8.220 8.518 -0.298 RESID 90 (A): N 119.900 119.900 124.316 -4.416 RESID 90 (A): HA 4.790 4.790 4.659 0.131 RESID 90 (A): C 177.000 177.000 175.693 1.307 RESID 90 (A): CA 50.800 50.800 50.454 0.346 RESID 90 (A): CB 23.700 23.700 22.216 1.484 RESID 90 (A): H 7.400 7.400 8.032 -0.632 RESID 91 (Y): N 122.400 122.400 119.131 3.269 RESID 91 (Y): HA 4.650 4.650 4.692 -0.042 RESID 91 (Y): C 174.600 174.600 175.744 -1.144 RESID 91 (Y): CA 57.200 57.200 57.879 -0.679 RESID 91 (Y): CB 37.600 37.600 39.103 -1.503 RESID 91 (Y): H 9.000 9.000 8.844 0.156 RESID 92 (I): N 122.200 122.200 124.529 -2.329 RESID 92 (I): HA 4.950 4.950 4.641 0.309 RESID 92 (I): C 173.700 173.700 175.109 -1.409 RESID 92 (I): CA 58.700 58.700 60.544 -1.844 RESID 92 (I): CB 38.900 38.900 39.155 -0.255 RESID 92 (I): H 7.830 7.830 9.530 -1.700 RESID 93 (Y): N 126.200 126.200 127.340 -1.140 RESID 93 (Y): HA 5.080 5.080 5.066 0.014 RESID 93 (Y): C 173.900 173.900 174.617 -0.717 RESID 93 (Y): CA 56.500 56.500 55.899 0.601 RESID 93 (Y): CB 41.500 41.500 40.330 1.170 RESID 93 (Y): H 9.540 9.540 9.475 0.065 RESID 94 (A): N 125.700 125.700 126.525 -0.825 RESID 94 (A): HA 4.960 4.960 4.894 0.066 RESID 94 (A): C 175.700 175.700 176.359 -0.659 RESID 94 (A): CA 49.700 49.700 49.754 -0.054 RESID 94 (A): CB 20.900 20.900 19.549 1.351 RESID 94 (A): H 9.230 9.230 9.124 0.106 RESID 95 (D): N 127.600 127.600 123.164 4.436 RESID 95 (D): HA 4.430 4.430 4.276 0.154 RESID 95 (D): C 176.100 176.100 176.424 -0.324 RESID 95 (D): CA 56.500 56.500 54.946 1.554 RESID 95 (D): CB 39.500 39.500 38.930 0.570 RESID 95 (D): H 9.720 9.720 9.169 0.551 RESID 96 (G): N 103.000 103.000 103.725 -0.725 RESID 96 (G): C 173.800 173.800 174.547 -0.747 RESID 96 (G): CA 45.400 45.400 44.954 0.446 RESID 96 (G): H 9.420 9.420 8.914 0.506 RESID 97 (K): N 121.400 121.400 123.558 -2.158 RESID 97 (K): HA 4.670 4.670 4.535 0.135 RESID 97 (K): C 176.000 176.000 175.290 0.710 RESID 97 (K): CA 54.200 54.200 55.135 -0.935 RESID 97 (K): CB 33.100 33.100 33.190 -0.090 RESID 97 (K): H 7.870 7.870 7.978 -0.108 RESID 98 (M): N 127.000 127.000 127.140 -0.140 RESID 98 (M): HA 3.780 3.780 3.964 -0.184 RESID 98 (M): C 177.700 177.700 176.860 0.840 RESID 98 (M): CA 56.100 56.100 55.868 0.232 RESID 98 (M): CB 34.700 34.700 31.933 2.767 RESID 98 (M): H 9.280 9.280 8.965 0.315 RESID 99 (V): N 103.700 103.700 128.712 -25.012 RESID 99 (V): HA 3.730 3.730 3.471 0.259 RESID 99 (V): C 177.200 177.200 177.244 -0.044 RESID 99 (V): CA 66.100 66.100 67.026 -0.926 RESID 99 (V): CB 32.400 32.400 31.379 1.021 RESID 99 (V): H 10.190 10.190 9.049 1.141 RESID 100 (N): N 108.600 108.600 116.942 -8.342 RESID 100 (N): HA 4.080 4.080 4.328 -0.248 RESID 100 (N): C 174.200 174.200 177.164 -2.964 RESID 100 (N): CA 57.200 57.200 57.061 0.139 RESID 100 (N): CB 34.700 34.700 38.040 -3.340 RESID 100 (N): H 9.670 9.670 7.997 1.673 RESID 101 (E): N 112.800 112.800 120.730 -7.930 RESID 101 (E): HA 3.660 3.660 4.069 -0.409 RESID 101 (E): C 176.100 176.100 178.066 -1.966 RESID 101 (E): CA 59.800 59.800 58.992 0.807 RESID 101 (E): CB 30.200 30.200 29.424 0.776 RESID 101 (E): H 6.150 6.150 7.646 -1.496 RESID 102 (A): N 122.600 122.600 123.339 -0.739 RESID 102 (A): HA 4.070 4.070 4.145 -0.075 RESID 102 (A): C 179.800 179.800 180.154 -0.354 RESID 102 (A): CA 55.300 55.300 55.327 -0.027 RESID 102 (A): CB 17.900 17.900 18.284 -0.384 RESID 102 (A): H 7.810 7.810 8.061 -0.251 RESID 103 (L): N 116.100 116.100 118.934 -2.834 RESID 103 (L): HA 3.280 3.280 4.066 -0.786 RESID 103 (L): C 178.900 178.900 179.171 -0.271 RESID 103 (L): CA 57.800 57.800 58.036 -0.236 RESID 103 (L): CB 45.500 45.500 41.527 3.973 RESID 103 (L): H 8.070 8.070 8.696 -0.626 RESID 104 (V): N 116.600 116.600 119.113 -2.513 RESID 104 (V): HA 3.870 3.870 4.070 -0.200 RESID 104 (V): C 180.300 180.300 178.870 1.430 RESID 104 (V): CA 65.000 65.000 65.413 -0.413 RESID 104 (V): CB 32.000 32.000 31.215 0.785 RESID 104 (V): H 6.890 6.890 7.598 -0.708 RESID 105 (R): N 122.400 122.400 119.684 2.716 RESID 105 (R): HA 4.130 4.130 4.217 -0.087 RESID 105 (R): C 176.000 176.000 178.472 -2.472 RESID 105 (R): CA 57.000 57.000 58.888 -1.888 RESID 105 (R): CB 28.300 28.300 30.260 -1.960 RESID 105 (R): H 9.140 9.140 8.417 0.723 RESID 106 (Q): N 112.000 112.000 116.026 -4.026 RESID 106 (Q): HA 4.320 4.320 4.114 0.206 RESID 106 (Q): C 175.600 175.600 175.718 -0.118 RESID 106 (Q): CA 53.800 53.800 54.985 -1.185 RESID 106 (Q): CB 28.300 28.300 28.692 -0.393 RESID 106 (Q): H 7.120 7.120 8.025 -0.905 RESID 107 (G): N 107.100 107.100 106.444 0.656 RESID 107 (G): C 172.400 172.400 174.187 -1.787 RESID 107 (G): CA 46.300 46.300 46.134 0.166 RESID 107 (G): H 8.080 8.080 7.750 0.330 RESID 108 (L): N 115.100 115.100 117.484 -2.384 RESID 108 (L): HA 4.300 4.300 4.489 -0.189 RESID 108 (L): C 172.500 172.500 174.671 -2.171 RESID 108 (L): CA 53.300 53.300 54.057 -0.757 RESID 108 (L): CB 43.500 43.500 43.289 0.211 RESID 108 (L): H 7.810 7.810 8.676 -0.866 RESID 109 (A): N 112.900 112.900 119.643 -6.743 RESID 109 (A): HA 4.500 4.500 4.896 -0.396 RESID 109 (A): C 174.800 174.800 175.807 -1.007 RESID 109 (A): CA 49.900 49.900 50.407 -0.506 RESID 109 (A): CB 24.900 24.900 22.096 2.804 RESID 109 (A): H 6.950 6.950 7.470 -0.520 RESID 110 (K): N 117.700 117.700 120.083 -2.383 RESID 110 (K): HA 5.120 5.120 4.930 0.190 RESID 110 (K): C 175.800 175.800 175.818 -0.018 RESID 110 (K): CA 53.800 53.800 54.558 -0.758 RESID 110 (K): CB 35.300 35.300 36.110 -0.810 RESID 110 (K): H 7.890 7.890 8.898 -1.008 RESID 111 (V): N 123.100 123.100 122.132 0.968 RESID 111 (V): HA 4.630 4.630 4.592 0.038 RESID 111 (V): C 176.500 176.500 175.904 0.596 RESID 111 (V): CA 63.100 63.100 62.347 0.753 RESID 111 (V): CB 30.600 30.600 30.849 -0.248 RESID 111 (V): H 9.180 9.180 9.245 -0.065 RESID 112 (A): N 131.500 131.500 129.949 1.551 RESID 112 (A): HA 4.150 4.150 4.641 -0.491 RESID 112 (A): C 173.300 173.300 175.997 -2.697 RESID 112 (A): CA 51.300 51.300 50.339 0.961 RESID 112 (A): CB 23.900 23.900 21.619 2.281 RESID 112 (A): H 8.000 8.000 8.656 -0.656 RESID 114 (V): N 123.100 123.100 124.565 -1.465 RESID 114 (V): HA 3.550 3.550 3.821 -0.271 RESID 114 (V): C 174.600 174.600 175.753 -1.153 RESID 114 (V): CA 62.000 62.000 62.848 -0.848 RESID 114 (V): CB 30.300 30.300 31.362 -1.062 RESID 114 (V): H 7.480 7.480 8.107 -0.627 RESID 115 (Y): N 130.100 130.100 129.732 0.368 RESID 115 (Y): HA 4.940 4.940 4.603 0.337 RESID 115 (Y): C 175.700 175.700 175.360 0.340 RESID 115 (Y): CA 54.900 54.900 56.392 -1.492 RESID 115 (Y): CB 38.200 38.200 36.880 1.320 RESID 115 (Y): H 8.970 8.970 8.401 0.569 RESID 116 (K): N 125.400 125.400 125.268 0.132 RESID 116 (K): HA 3.940 3.940 4.455 -0.515 RESID 116 (K): C 175.100 175.100 176.223 -1.123 RESID 116 (K): CA 56.400 56.400 55.265 1.135 RESID 116 (K): CB 31.600 31.600 32.192 -0.592 RESID 116 (K): H 8.770 8.770 8.120 0.650 RESID 117 (P): HA 4.620 4.620 4.567 0.053 RESID 117 (P): C 175.600 175.600 176.227 -0.627 RESID 117 (P): CA 64.100 64.100 63.169 0.931 RESID 117 (P): CB 32.600 32.600 32.027 0.573 RESID 118 (N): N 128.800 128.800 120.596 8.204 RESID 118 (N): HA 5.310 5.310 5.033 0.277 RESID 118 (N): C 174.500 174.500 173.916 0.584 RESID 118 (N): CA 51.600 51.600 53.824 -2.224 RESID 118 (N): CB 36.200 36.200 37.032 -0.832 RESID 118 (N): H 8.710 8.710 7.966 0.744 RESID 119 (N): N 117.600 117.600 116.022 1.578 RESID 119 (N): HA 5.020 5.020 5.024 -0.004 RESID 119 (N): C 177.500 177.500 176.438 1.062 RESID 119 (N): CA 51.900 51.900 53.194 -1.294 RESID 119 (N): CB 39.100 39.100 40.026 -0.926 RESID 119 (N): H 8.120 8.120 8.315 -0.195 RESID 120 (T): N 124.400 124.400 118.425 5.975 RESID 120 (T): HA 3.850 3.850 4.051 -0.201 RESID 120 (T): C 176.400 176.400 174.977 1.423 RESID 120 (T): CA 69.100 69.100 66.708 2.392 RESID 120 (T): CB 66.800 66.800 68.551 -1.751 RESID 120 (T): H 10.730 10.730 8.995 1.735 RESID 121 (H): N 113.400 113.400 117.185 -3.785 RESID 121 (H): HA 5.420 5.420 4.863 0.557 RESID 121 (H): C 174.800 174.800 175.437 -0.637 RESID 121 (H): CA 53.900 53.900 55.306 -1.406 RESID 121 (H): CB 29.400 29.400 29.861 -0.461 RESID 121 (H): H 6.860 6.860 7.563 -0.703 RESID 122 (E): N 120.200 120.200 121.819 -1.619 RESID 122 (E): HA 3.700 3.700 3.908 -0.208 RESID 122 (E): C 177.200 177.200 178.118 -0.918 RESID 122 (E): CA 61.200 61.200 60.672 0.528 RESID 122 (E): CB 29.900 29.900 29.633 0.267 RESID 122 (E): H 7.540 7.540 7.724 -0.184 RESID 123 (Q): N 117.200 117.200 116.696 0.504 RESID 123 (Q): HA 3.970 3.970 4.136 -0.166 RESID 123 (Q): C 178.600 178.600 178.593 0.007 RESID 123 (Q): CA 59.500 59.500 58.429 1.071 RESID 123 (Q): CB 27.100 27.100 27.837 -0.737 RESID 123 (Q): H 8.920 8.920 8.665 0.255 RESID 124 (L): N 122.000 122.000 121.420 0.580 RESID 124 (L): HA 4.090 4.090 4.154 -0.064 RESID 124 (L): C 179.100 179.100 178.453 0.647 RESID 124 (L): CA 58.600 58.600 57.375 1.225 RESID 124 (L): CB 42.000 42.000 41.753 0.247 RESID 124 (L): H 7.940 7.940 7.814 0.126 RESID 125 (L): N 118.900 118.900 119.487 -0.587 RESID 125 (L): HA 4.000 4.000 3.892 0.108 RESID 125 (L): C 179.200 179.200 179.153 0.047 RESID 125 (L): CA 58.900 58.900 58.229 0.671 RESID 125 (L): CB 41.100 41.100 41.307 -0.207 RESID 125 (L): H 8.030 8.030 8.144 -0.114 RESID 126 (R): N 118.800 118.800 118.512 0.288 RESID 126 (R): HA 4.030 4.030 3.919 0.111 RESID 126 (R): C 179.700 179.700 178.449 1.251 RESID 126 (R): CA 60.600 60.600 59.982 0.618 RESID 126 (R): CB 29.100 29.100 29.787 -0.687 RESID 126 (R): H 9.010 9.010 8.478 0.532 RESID 127 (K): N 122.700 122.700 120.399 2.301 RESID 127 (K): HA 4.150 4.150 4.003 0.147 RESID 127 (K): C 179.800 179.800 178.920 0.880 RESID 127 (K): CA 60.100 60.100 59.430 0.670 RESID 127 (K): CB 31.700 31.700 32.274 -0.574 RESID 127 (K): H 8.160 8.160 7.658 0.502 RESID 128 (S): N 118.300 118.300 115.771 2.529 RESID 128 (S): HA 4.320 4.320 4.139 0.181 RESID 128 (S): C 175.500 175.500 176.216 -0.716 RESID 128 (S): CA 63.600 63.600 62.154 1.446 RESID 128 (S): CB 62.600 62.600 63.133 -0.533 RESID 128 (S): H 7.830 7.830 8.215 -0.385 RESID 129 (E): N 125.200 125.200 123.062 2.138 RESID 129 (E): HA 3.900 3.900 4.083 -0.183 RESID 129 (E): C 177.400 177.400 178.217 -0.817 RESID 129 (E): CA 59.200 59.200 59.273 -0.073 RESID 129 (E): CB 30.900 30.900 29.727 1.173 RESID 129 (E): H 8.580 8.580 8.256 0.324 RESID 130 (A): N 119.500 119.500 121.912 -2.412 RESID 130 (A): HA 3.850 3.850 3.781 0.069 RESID 130 (A): C 181.000 181.000 179.552 1.448 RESID 130 (A): CA 55.000 55.000 55.169 -0.169 RESID 130 (A): CB 17.600 17.600 17.779 -0.179 RESID 130 (A): H 7.950 7.950 8.194 -0.244 RESID 131 (Q): N 118.600 118.600 118.831 -0.231 RESID 131 (Q): HA 3.990 3.990 3.960 0.030 RESID 131 (Q): C 177.200 177.200 178.029 -0.829 RESID 131 (Q): CA 58.800 58.800 58.916 -0.116 RESID 131 (Q): CB 28.000 28.000 28.590 -0.590 RESID 131 (Q): H 7.520 7.520 8.025 -0.505 RESID 132 (A): N 123.100 123.100 121.956 1.144 RESID 132 (A): HA 3.930 3.930 4.031 -0.101 RESID 132 (A): C 179.500 179.500 179.502 -0.002 RESID 132 (A): CA 55.600 55.600 55.047 0.553 RESID 132 (A): CB 18.400 18.400 18.466 -0.066 RESID 132 (A): H 8.000 8.000 7.835 0.165 RESID 133 (K): N 117.200 117.200 118.352 -1.152 RESID 133 (K): HA 3.450 3.450 3.556 -0.106 RESID 133 (K): C 180.800 180.800 179.509 1.291 RESID 133 (K): CA 59.500 59.500 59.321 0.179 RESID 133 (K): CB 32.200 32.200 31.982 0.218 RESID 133 (K): H 8.170 8.170 7.915 0.255 RESID 134 (K): N 122.600 122.600 119.327 3.273 RESID 134 (K): HA 3.960 3.960 4.064 -0.104 RESID 134 (K): C 178.700 178.700 178.299 0.401 RESID 134 (K): CA 59.200 59.200 58.787 0.413 RESID 134 (K): CB 32.200 32.200 32.029 0.171 RESID 134 (K): H 7.830 7.830 7.917 -0.087 RESID 135 (E): N 116.500 116.500 116.899 -0.399 RESID 135 (E): HA 4.030 4.030 4.413 -0.383 RESID 135 (E): C 174.500 174.500 174.965 -0.465 RESID 135 (E): CA 56.700 56.700 55.900 0.800 RESID 135 (E): CB 29.700 29.700 29.748 -0.048 RESID 135 (E): H 7.680 7.680 7.546 0.134 RESID 136 (K): N 116.800 116.800 117.180 -0.380 RESID 136 (K): HA 3.540 3.540 4.047 -0.507 RESID 136 (K): C 175.000 175.000 176.044 -1.044 RESID 136 (K): CA 56.800 56.800 56.632 0.168 RESID 136 (K): CB 28.800 28.800 29.366 -0.566 RESID 136 (K): H 7.820 7.820 7.813 0.007 RESID 137 (L): N 117.000 117.000 119.653 -2.653 RESID 137 (L): HA 4.190 4.190 4.193 -0.003 RESID 137 (L): C 178.500 178.500 178.135 0.365 RESID 137 (L): CA 55.000 55.000 55.414 -0.414 RESID 137 (L): CB 44.000 44.000 41.877 2.123 RESID 137 (L): H 7.650 7.650 8.588 -0.938 RESID 138 (N): N 118.700 118.700 119.613 -0.913 RESID 138 (N): HA 3.730 3.730 4.331 -0.601 RESID 138 (N): C 176.300 176.300 178.102 -1.802 RESID 138 (N): CA 56.600 56.600 56.597 0.003 RESID 138 (N): CB 38.700 38.700 38.516 0.184 RESID 138 (N): H 9.050 9.050 8.726 0.324 RESID 139 (I): N 123.800 123.800 113.705 10.095 RESID 139 (I): HA 3.380 3.380 3.938 -0.558 RESID 139 (I): C 176.700 176.700 175.792 0.908 RESID 139 (I): CA 65.700 65.700 62.995 2.705 RESID 139 (I): CB 37.000 37.000 37.320 -0.320 RESID 139 (I): H 8.350 8.350 7.956 0.394 RESID 140 (W): N 119.700 119.700 119.804 -0.104 RESID 140 (W): HA 4.940 4.940 4.811 0.129 RESID 140 (W): C 176.200 176.200 177.720 -1.520 RESID 140 (W): CA 54.900 54.900 56.345 -1.445 RESID 140 (W): CB 30.000 30.000 30.304 -0.304 RESID 140 (W): H 7.850 7.850 8.086 -0.236 RESID 141 (S): N 116.100 116.100 116.493 -0.393 RESID 141 (S): HA 4.220 4.220 4.534 -0.314 RESID 141 (S): C 175.200 175.200 173.833 1.367 RESID 141 (S): CA 59.800 59.800 58.939 0.861 RESID 141 (S): CB 64.600 64.600 60.948 3.652 RESID 141 (S): H 8.080 8.080 7.968 0.112 RESID 142 (E): N 121.200 121.200 121.253 -0.053 RESID 142 (E): HA 4.430 4.430 4.225 0.205 RESID 142 (E): C 176.200 176.200 176.075 0.125 RESID 142 (E): CA 56.100 56.100 56.644 -0.544 RESID 142 (E): CB 30.500 30.500 30.382 0.118 RESID 142 (E): H 8.020 8.020 7.818 0.202 RESID 143 (D): N 121.400 121.400 124.858 -3.458 RESID 143 (D): HA 4.620 4.620 4.692 -0.072 RESID 143 (D): C 176.100 176.100 177.372 -1.272 RESID 143 (D): CA 54.800 54.800 53.219 1.581 RESID 143 (D): CB 41.200 41.200 42.705 -1.505 RESID 143 (D): H 8.370 8.370 8.397 -0.027 RESID 144 (N): N 119.300 119.300 120.462 -1.162 RESID 144 (N): HA 4.760 4.760 4.516 0.244 RESID 144 (N): C 175.200 175.200 175.247 -0.047 RESID 144 (N): CA 53.200 53.200 55.245 -2.045 RESID 144 (N): CB 39.000 39.000 38.100 0.900 RESID 144 (N): H 8.400 8.400 8.789 -0.389 RESID 145 (A): N 124.300 124.300 121.352 2.948 RESID 145 (A): HA 4.310 4.310 4.275 0.035 RESID 145 (A): C 177.700 177.700 177.272 0.428 RESID 145 (A): CA 53.300 53.300 52.967 0.333 RESID 145 (A): CB 19.200 19.200 20.196 -0.996 RESID 145 (A): H 8.240 8.240 8.061 0.179 RESID 146 (D): N 119.200 119.200 115.161 4.039 RESID 146 (D): HA 4.670 4.670 4.600 0.070 RESID 146 (D): C 176.400 176.400 174.529 1.871 RESID 146 (D): CA 54.400 54.400 54.554 -0.154 RESID 146 (D): CB 41.200 41.200 41.993 -0.793 RESID 146 (D): H 8.340 8.340 9.184 -0.844 RESID 147 (S): N 116.100 116.100 115.053 1.047 RESID 147 (S): HA 4.450 4.450 4.254 0.196 RESID 147 (S): C 175.200 175.200 173.799 1.401 RESID 147 (S): CA 58.900 58.900 59.116 -0.216 RESID 147 (S): CB 64.100 64.100 63.017 1.083 RESID 147 (S): H 8.220 8.220 8.447 -0.227 RESID 148 (G): N 111.200 111.200 109.668 1.532 RESID 148 (G): C 173.400 173.400 172.760 0.640 RESID 148 (G): CA 45.500 45.500 45.210 0.290 RESID 148 (G): H 8.470 8.470 7.965 0.505 N HA C CA CB H RESID 3 (S): 2.627 0.394 ----- 1.137 4.114 0.860 RESID 4 (T): ----- -0.044 -0.311 0.310 0.674 ----- RESID 5 (K): -4.827 -0.099 0.587 1.367 1.239 -0.329 RESID 6 (K): 3.250 -0.102 0.912 1.560 -1.596 0.619 RESID 7 (L): 1.816 -0.084 -0.486 0.328 -1.563 -0.041 RESID 8 (H): 2.093 -0.008 -0.327 0.703 -0.152 0.338 RESID 9 (K): -0.279 0.012 0.302 0.649 0.773 -0.156 RESID 10 (E): 0.771 0.044 -1.197 0.399 0.992 0.555 RESID 11 (P): ----- 0.048 -0.107 0.284 0.683 ----- RESID 12 (A): -4.702 -0.586 -0.206 0.919 1.068 -0.878 RESID 13 (T): -5.667 0.066 0.976 -0.725 -0.637 -0.274 RESID 14 (L): -1.923 -0.085 1.053 0.607 0.083 0.280 RESID 15 (I): -0.810 -0.063 -0.242 1.447 -0.803 -0.197 RESID 16 (K): -3.602 -0.106 -0.593 1.933 -1.667 -0.230 RESID 17 (A): 2.785 0.055 -1.456 -0.263 -1.102 0.894 RESID 18 (I): -0.097 -0.121 -0.919 0.550 -0.642 -0.224 RESID 19 (D): 4.976 -0.068 -0.362 -0.031 -3.045 0.151 RESID 20 (G): -4.127 ----- -1.749 0.198 ----- -0.261 RESID 21 (D): -5.812 0.143 0.294 -1.079 0.235 -0.251 RESID 22 (T): -2.513 0.492 0.781 -0.866 0.170 0.528 RESID 23 (V): -2.733 -0.169 -1.028 0.218 0.927 -0.352 RESID 24 (K): 2.527 0.232 0.241 0.577 -0.014 0.455 RESID 25 (L): 4.359 0.205 -0.239 0.221 0.388 0.057 RESID 26 (M): 2.123 -0.206 0.431 -0.165 -2.471 0.470 RESID 27 (Y): -0.380 0.215 -1.465 -0.049 2.716 -0.497 RESID 28 (K): -1.064 -0.173 1.101 -0.305 -0.559 0.723 RESID 29 (G): 0.046 ----- -0.674 0.778 ----- -0.123 RESID 30 (Q): -0.311 0.104 -0.106 0.115 1.536 -0.257 RESID 31 (P): ----- 0.094 1.655 -0.567 0.286 ----- RESID 32 (M): 0.187 -0.322 0.423 0.990 -0.330 0.271 RESID 33 (T): 1.090 -0.604 -0.686 2.100 -0.924 0.406 RESID 34 (F): -0.559 -0.265 -0.754 0.305 0.683 0.036 RESID 35 (R): -0.265 -0.430 -0.672 -1.923 -0.314 1.222 RESID 38 (L): ----- -0.106 -1.116 0.889 -1.089 ----- RESID 39 (V): -9.268 0.339 0.738 -0.961 1.845 -0.508 RESID 40 (D): -2.878 0.188 -0.413 1.007 -0.990 -0.217 RESID 41 (T): 1.905 0.020 ----- -0.339 -0.651 -0.245 RESID 42 (P): ----- -0.134 ----- -0.047 1.615 ----- RESID 50 (G): ----- ----- 5.423 ----- ----- ----- RESID 51 (V): -0.277 0.318 1.810 0.486 ----- -0.465 RESID 54 (Y): ----- ----- -0.615 ----- ----- ----- RESID 55 (G): 2.810 ----- 2.653 4.410 ----- 1.206 RESID 57 (E): ----- -0.349 2.198 7.370 ----- ----- RESID 58 (A): -3.478 0.118 -0.809 -0.095 -0.610 0.078 RESID 59 (S): -3.392 -0.526 0.295 -0.184 0.051 -0.538 RESID 60 (A): -1.523 -0.023 0.112 0.261 -0.291 0.025 RESID 61 (F): 2.262 -0.238 0.783 0.438 0.312 -0.668 RESID 62 (T): 3.955 -0.226 -1.176 0.603 0.119 -0.089 RESID 63 (K): -1.793 -0.343 -1.920 0.712 0.883 0.070 RESID 64 (K): -1.518 -0.189 -0.784 0.509 0.064 -0.253 RESID 65 (M): -1.543 -0.146 0.960 2.274 0.625 -0.211 RESID 66 (V): -5.890 0.337 -0.084 -0.559 0.522 0.661 RESID 67 (E): 1.522 -0.106 0.158 0.422 -0.640 0.490 RESID 68 (N): -2.114 0.016 -0.534 -0.541 -0.359 -0.431 RESID 69 (A): -1.224 -0.024 -0.198 -1.111 0.127 -0.595 RESID 70 (K): 2.491 0.235 0.982 0.530 -0.821 1.675 RESID 71 (K): 4.663 0.161 0.153 0.091 0.383 1.445 RESID 72 (I): 4.073 0.073 0.248 -1.413 -1.716 0.467 RESID 73 (E): -3.743 -0.092 -0.686 -0.697 2.588 -0.310 RESID 74 (V): -1.100 -0.232 -0.303 -0.141 1.287 0.416 RESID 75 (E): -1.017 0.094 0.085 0.397 3.492 -0.322 RESID 76 (F): -0.609 -0.148 -0.295 1.033 -0.390 0.142 RESID 77 (D): -0.105 0.357 0.725 -2.392 -0.868 0.334 RESID 78 (K): 0.191 -0.175 0.007 -0.053 1.054 1.646 RESID 79 (G): 1.605 ----- 0.053 -0.093 ----- 0.754 RESID 80 (Q): 3.626 -0.360 1.243 1.542 -0.864 0.518 RESID 81 (R): -1.459 0.407 0.849 -1.083 1.178 -0.183 RESID 82 (T): 1.657 0.722 0.931 -1.589 0.991 -0.089 RESID 83 (D): 1.182 -0.113 0.537 -0.956 -1.177 -0.224 RESID 85 (Y): 0.868 0.282 0.034 -1.801 -0.647 -0.590 RESID 86 (G): 1.795 ----- 0.593 0.377 ----- 0.115 RESID 87 (R): 0.483 -0.171 0.341 -0.154 -0.673 0.972 RESID 88 (G): -2.823 ----- -0.786 0.549 ----- 0.383 RESID 89 (L): 0.256 0.325 -0.668 -1.007 0.903 -0.298 RESID 90 (A): -4.416 0.131 1.307 0.346 1.484 -0.632 RESID 91 (Y): 3.269 -0.042 -1.144 -0.679 -1.503 0.156 RESID 92 (I): -2.329 0.309 -1.409 -1.844 -0.255 -1.700 RESID 93 (Y): -1.140 0.014 -0.717 0.601 1.170 0.065 RESID 94 (A): -0.825 0.066 -0.659 -0.054 1.351 0.106 RESID 95 (D): 4.436 0.154 -0.324 1.554 0.570 0.551 RESID 96 (G): -0.725 ----- -0.747 0.446 ----- 0.506 RESID 97 (K): -2.158 0.135 0.710 -0.935 -0.090 -0.108 RESID 98 (M): -0.140 -0.184 0.840 0.232 2.767 0.315 RESID 99 (V): -25.012 0.259 -0.044 -0.926 1.021 1.141 RESID 100 (N): -8.342 -0.248 -2.964 0.139 -3.340 1.673 RESID 101 (E): -7.930 -0.409 -1.966 0.807 0.776 -1.496 RESID 102 (A): -0.739 -0.075 -0.354 -0.027 -0.384 -0.251 RESID 103 (L): -2.834 -0.786 -0.271 -0.236 3.973 -0.626 RESID 104 (V): -2.513 -0.200 1.430 -0.413 0.785 -0.708 RESID 105 (R): 2.716 -0.087 -2.472 -1.888 -1.960 0.723 RESID 106 (Q): -4.026 0.206 -0.118 -1.185 -0.393 -0.905 RESID 107 (G): 0.656 ----- -1.787 0.166 ----- 0.330 RESID 108 (L): -2.384 -0.189 -2.171 -0.757 0.211 -0.866 RESID 109 (A): -6.743 -0.396 -1.007 -0.506 2.804 -0.520 RESID 110 (K): -2.383 0.190 -0.018 -0.758 -0.810 -1.008 RESID 111 (V): 0.968 0.038 0.596 0.753 -0.248 -0.065 RESID 112 (A): 1.551 -0.491 -2.697 0.961 2.281 -0.656 RESID 114 (V): -1.465 -0.271 -1.153 -0.848 -1.062 -0.627 RESID 115 (Y): 0.368 0.337 0.340 -1.492 1.320 0.569 RESID 116 (K): 0.132 -0.515 -1.123 1.135 -0.592 0.650 RESID 117 (P): ----- 0.053 -0.627 0.931 0.573 ----- RESID 118 (N): 8.204 0.277 0.584 -2.224 -0.832 0.744 RESID 119 (N): 1.578 -0.004 1.062 -1.294 -0.926 -0.195 RESID 120 (T): 5.975 -0.201 1.423 2.392 -1.751 1.735 RESID 121 (H): -3.785 0.557 -0.637 -1.406 -0.461 -0.703 RESID 122 (E): -1.619 -0.208 -0.918 0.528 0.267 -0.184 RESID 123 (Q): 0.504 -0.166 0.007 1.071 -0.737 0.255 RESID 124 (L): 0.580 -0.064 0.647 1.225 0.247 0.126 RESID 125 (L): -0.587 0.108 0.047 0.671 -0.207 -0.114 RESID 126 (R): 0.288 0.111 1.251 0.618 -0.687 0.532 RESID 127 (K): 2.301 0.147 0.880 0.670 -0.574 0.502 RESID 128 (S): 2.529 0.181 -0.716 1.446 -0.533 -0.385 RESID 129 (E): 2.138 -0.183 -0.817 -0.073 1.173 0.324 RESID 130 (A): -2.412 0.069 1.448 -0.169 -0.179 -0.244 RESID 131 (Q): -0.231 0.030 -0.829 -0.116 -0.590 -0.505 RESID 132 (A): 1.144 -0.101 -0.002 0.553 -0.066 0.165 RESID 133 (K): -1.152 -0.106 1.291 0.179 0.218 0.255 RESID 134 (K): 3.273 -0.104 0.401 0.413 0.171 -0.087 RESID 135 (E): -0.399 -0.383 -0.465 0.800 -0.048 0.134 RESID 136 (K): -0.380 -0.507 -1.044 0.168 -0.566 0.007 RESID 137 (L): -2.653 -0.003 0.365 -0.414 2.123 -0.938 RESID 138 (N): -0.913 -0.601 -1.802 0.003 0.184 0.324 RESID 139 (I): 10.095 -0.558 0.908 2.705 -0.320 0.394 RESID 140 (W): -0.104 0.129 -1.520 -1.445 -0.304 -0.236 RESID 141 (S): -0.393 -0.314 1.367 0.861 3.652 0.112 RESID 142 (E): -0.053 0.205 0.125 -0.544 0.118 0.202 RESID 143 (D): -3.458 -0.072 -1.272 1.581 -1.505 -0.027 RESID 144 (N): -1.162 0.244 -0.047 -2.045 0.900 -0.389 RESID 145 (A): 2.948 0.035 0.428 0.333 -0.996 0.179 RESID 146 (D): 4.039 0.070 1.871 -0.154 -0.793 -0.844 RESID 147 (S): 1.047 0.196 1.401 -0.216 1.083 -0.227 RESID 148 (G): 1.532 ----- 0.640 0.290 ----- 0.505 DATA CS_STAT_INFO N RMS: 3.801 ppm Count: 124 Average Difference: 0.415 +/- 3.794 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 140 Average Difference: 0.032 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 130 Average Difference: 0.049 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 131 Average Difference: -0.164 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 120 Average Difference: -0.136 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 124 Average Difference: -0.057 +/- 0.611 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 118.682 1.618 RESID 2 (T): HA 4.430 4.430 3.720 0.710 RESID 2 (T): C 174.400 174.400 174.411 -0.011 RESID 2 (T): CA 62.100 62.100 61.952 0.148 RESID 2 (T): CB 69.900 69.900 69.632 0.268 RESID 2 (T): H 8.320 8.320 8.208 0.112 RESID 3 (S): N 118.700 118.700 119.418 -0.718 RESID 3 (S): HA 5.000 5.000 4.734 0.266 RESID 3 (S): CA 58.400 58.400 56.759 1.641 RESID 3 (S): CB 68.800 68.800 64.225 4.575 RESID 3 (S): H 8.520 8.520 8.283 0.237 RESID 4 (T): HA 4.380 4.380 4.239 0.141 RESID 4 (T): C 174.400 174.400 173.574 0.826 RESID 4 (T): CA 62.000 62.000 63.451 -1.451 RESID 4 (T): CB 69.700 69.700 68.359 1.341 RESID 5 (K): N 124.000 124.000 119.896 4.104 RESID 5 (K): HA 4.370 4.370 3.872 0.498 RESID 5 (K): C 176.100 176.100 175.336 0.764 RESID 5 (K): CA 56.500 56.500 57.499 -0.999 RESID 5 (K): CB 32.900 32.900 30.094 2.806 RESID 5 (K): H 8.320 8.320 8.513 -0.193 RESID 6 (K): N 122.500 122.500 116.486 6.014 RESID 6 (K): HA 4.400 4.400 4.605 -0.205 RESID 6 (K): C 176.200 176.200 175.325 0.875 RESID 6 (K): CA 55.900 55.900 54.253 1.647 RESID 6 (K): CB 33.600 33.600 35.885 -2.285 RESID 6 (K): H 8.220 8.220 7.401 0.819 RESID 7 (L): N 122.200 122.200 118.325 3.875 RESID 7 (L): HA 4.550 4.550 5.543 -0.993 RESID 7 (L): C 176.600 176.600 177.163 -0.563 RESID 7 (L): CA 54.800 54.800 54.534 0.266 RESID 7 (L): CB 41.500 41.500 42.952 -1.452 RESID 7 (L): H 8.340 8.340 8.543 -0.203 RESID 8 (H): N 119.200 119.200 115.509 3.691 RESID 8 (H): HA 4.990 4.990 4.999 -0.009 RESID 8 (H): C 173.700 173.700 173.719 -0.019 RESID 8 (H): CA 55.300 55.300 54.570 0.730 RESID 8 (H): CB 32.200 32.200 32.346 -0.145 RESID 8 (H): H 8.860 8.860 8.718 0.142 RESID 9 (K): N 124.000 124.000 124.212 -0.212 RESID 9 (K): HA 4.840 4.840 4.666 0.174 RESID 9 (K): C 176.400 176.400 176.319 0.081 RESID 9 (K): CA 55.700 55.700 55.873 -0.173 RESID 9 (K): CB 34.700 34.700 33.383 1.317 RESID 9 (K): H 8.480 8.480 8.674 -0.194 RESID 10 (E): N 123.100 123.100 123.832 -0.732 RESID 10 (E): HA 5.060 5.060 5.035 0.025 RESID 10 (E): C 173.200 173.200 174.502 -1.302 RESID 10 (E): CA 53.400 53.400 52.923 0.477 RESID 10 (E): CB 33.000 33.000 32.078 0.922 RESID 10 (E): H 9.390 9.390 9.046 0.344 RESID 11 (P): HA 4.900 4.900 4.737 0.163 RESID 11 (P): C 175.400 175.400 175.569 -0.169 RESID 11 (P): CA 63.100 63.100 63.067 0.033 RESID 11 (P): CB 33.000 33.000 32.205 0.796 RESID 12 (A): N 119.700 119.700 125.433 -5.733 RESID 12 (A): HA 4.990 4.990 4.994 -0.004 RESID 12 (A): C 175.400 175.400 175.611 -0.211 RESID 12 (A): CA 51.600 51.600 50.703 0.897 RESID 12 (A): CB 24.600 24.600 23.459 1.141 RESID 12 (A): H 8.070 8.070 9.068 -0.998 RESID 13 (T): N 109.100 109.100 114.447 -5.347 RESID 13 (T): HA 4.700 4.700 4.722 -0.022 RESID 13 (T): C 174.000 174.000 173.322 0.678 RESID 13 (T): CA 60.700 60.700 61.626 -0.925 RESID 13 (T): CB 71.600 71.600 71.849 -0.249 RESID 13 (T): H 8.090 8.090 8.198 -0.108 RESID 14 (L): N 125.200 125.200 127.640 -2.440 RESID 14 (L): HA 4.140 4.140 4.254 -0.114 RESID 14 (L): C 176.700 176.700 175.679 1.021 RESID 14 (L): CA 56.800 56.800 55.843 0.957 RESID 14 (L): CB 42.900 42.900 43.048 -0.148 RESID 14 (L): H 9.150 9.150 8.706 0.444 RESID 15 (I): N 125.200 125.200 124.788 0.412 RESID 15 (I): HA 4.220 4.220 4.141 0.079 RESID 15 (I): C 175.900 175.900 175.968 -0.068 RESID 15 (I): CA 64.300 64.300 62.482 1.818 RESID 15 (I): CB 38.700 38.700 39.049 -0.349 RESID 15 (I): H 8.460 8.460 8.817 -0.357 RESID 16 (K): N 114.100 114.100 117.116 -3.016 RESID 16 (K): HA 4.460 4.460 4.668 -0.208 RESID 16 (K): C 174.000 174.000 174.212 -0.212 RESID 16 (K): CA 56.600 56.600 55.177 1.423 RESID 16 (K): CB 35.300 35.300 37.030 -1.730 RESID 16 (K): H 8.050 8.050 8.116 -0.066 RESID 17 (A): N 129.100 129.100 124.497 4.603 RESID 17 (A): HA 4.480 4.480 4.388 0.092 RESID 17 (A): C 175.700 175.700 176.810 -1.110 RESID 17 (A): CA 52.300 52.300 52.011 0.289 RESID 17 (A): CB 18.200 18.200 19.574 -1.374 RESID 17 (A): H 9.470 9.470 8.743 0.727 RESID 18 (I): N 123.500 123.500 121.788 1.712 RESID 18 (I): HA 4.110 4.110 4.253 -0.143 RESID 18 (I): C 175.100 175.100 175.932 -0.832 RESID 18 (I): CA 63.200 63.200 62.153 1.047 RESID 18 (I): CB 37.800 37.800 38.718 -0.918 RESID 18 (I): H 8.070 8.070 8.585 -0.515 RESID 19 (D): N 120.500 120.500 114.894 5.606 RESID 19 (D): HA 4.730 4.730 4.663 0.067 RESID 19 (D): C 176.800 176.800 177.167 -0.367 RESID 19 (D): CA 53.400 53.400 53.618 -0.218 RESID 19 (D): CB 40.100 40.100 43.089 -2.989 RESID 19 (D): H 8.290 8.290 7.977 0.313 RESID 20 (G): N 103.500 103.500 113.308 -9.808 RESID 20 (G): C 173.300 173.300 175.577 -2.277 RESID 20 (G): CA 47.700 47.700 46.954 0.746 RESID 20 (G): H 8.460 8.460 8.794 -0.334 RESID 21 (D): N 111.200 111.200 124.146 -12.946 RESID 21 (D): HA 4.850 4.850 4.528 0.322 RESID 21 (D): C 175.300 175.300 176.602 -1.302 RESID 21 (D): CA 52.100 52.100 55.396 -3.296 RESID 21 (D): CB 40.600 40.600 41.123 -0.523 RESID 21 (D): H 7.640 7.640 8.612 -0.972 RESID 22 (T): N 113.200 113.200 118.230 -5.030 RESID 22 (T): HA 5.700 5.700 5.493 0.207 RESID 22 (T): C 174.000 174.000 174.361 -0.361 RESID 22 (T): CA 61.000 61.000 63.476 -2.476 RESID 22 (T): CB 71.800 71.800 69.480 2.321 RESID 22 (T): H 7.610 7.610 7.970 -0.360 RESID 23 (V): N 118.000 118.000 120.091 -2.091 RESID 23 (V): HA 4.620 4.620 4.788 -0.168 RESID 23 (V): C 172.100 172.100 173.324 -1.224 RESID 23 (V): CA 60.100 60.100 59.383 0.716 RESID 23 (V): CB 36.200 36.200 35.500 0.700 RESID 23 (V): H 8.910 8.910 9.026 -0.116 RESID 24 (K): N 127.000 127.000 123.159 3.841 RESID 24 (K): HA 5.440 5.440 5.403 0.037 RESID 24 (K): C 175.200 175.200 174.932 0.268 RESID 24 (K): CA 55.600 55.600 55.031 0.569 RESID 24 (K): CB 34.400 34.400 34.963 -0.563 RESID 24 (K): H 9.470 9.470 8.999 0.471 RESID 25 (L): N 127.000 127.000 122.734 4.266 RESID 25 (L): HA 5.210 5.210 5.004 0.206 RESID 25 (L): C 174.500 174.500 174.739 -0.239 RESID 25 (L): CA 53.100 53.100 53.027 0.073 RESID 25 (L): CB 45.500 45.500 45.244 0.256 RESID 25 (L): H 9.380 9.380 9.317 0.063 RESID 26 (M): N 122.000 122.000 120.066 1.934 RESID 26 (M): HA 4.880 4.880 4.999 -0.119 RESID 26 (M): C 175.100 175.100 174.427 0.673 RESID 26 (M): CA 54.700 54.700 55.138 -0.438 RESID 26 (M): CB 31.400 31.400 33.653 -2.253 RESID 26 (M): H 9.530 9.530 9.004 0.526 RESID 27 (Y): N 129.600 129.600 129.271 0.329 RESID 27 (Y): HA 5.050 5.050 4.912 0.138 RESID 27 (Y): C 173.900 173.900 175.010 -1.110 RESID 27 (Y): CA 57.000 57.000 56.517 0.483 RESID 27 (Y): CB 41.700 41.700 40.220 1.480 RESID 27 (Y): H 9.040 9.040 9.475 -0.435 RESID 28 (K): N 127.600 127.600 127.177 0.423 RESID 28 (K): HA 3.590 3.590 3.799 -0.209 RESID 28 (K): C 176.900 176.900 176.112 0.788 RESID 28 (K): CA 57.100 57.100 57.004 0.096 RESID 28 (K): CB 29.700 29.700 30.568 -0.868 RESID 28 (K): H 9.310 9.310 9.071 0.239 RESID 29 (G): N 102.400 102.400 103.323 -0.923 RESID 29 (G): C 173.600 173.600 173.745 -0.145 RESID 29 (G): CA 45.600 45.600 45.164 0.436 RESID 29 (G): H 8.450 8.450 8.251 0.199 RESID 30 (Q): N 119.300 119.300 120.160 -0.860 RESID 30 (Q): HA 5.030 5.030 4.904 0.126 RESID 30 (Q): C 173.200 173.200 173.399 -0.199 RESID 30 (Q): CA 52.200 52.200 52.031 0.169 RESID 30 (Q): CB 31.200 31.200 28.853 2.347 RESID 30 (Q): H 7.820 7.820 7.886 -0.066 RESID 31 (P): HA 4.880 4.880 4.796 0.084 RESID 31 (P): C 177.400 177.400 176.039 1.361 RESID 31 (P): CA 62.600 62.600 63.150 -0.550 RESID 31 (P): CB 31.900 31.900 31.912 -0.012 RESID 32 (M): N 125.700 125.700 126.846 -1.146 RESID 32 (M): HA 4.670 4.670 4.902 -0.232 RESID 32 (M): C 174.600 174.600 174.229 0.371 RESID 32 (M): CA 55.800 55.800 54.788 1.012 RESID 32 (M): CB 37.200 37.200 37.242 -0.042 RESID 32 (M): H 9.570 9.570 9.413 0.157 RESID 33 (T): N 123.600 123.600 121.647 1.953 RESID 33 (T): HA 4.510 4.510 5.266 -0.756 RESID 33 (T): C 173.100 173.100 173.799 -0.699 RESID 33 (T): CA 64.300 64.300 62.175 2.125 RESID 33 (T): CB 68.800 68.800 69.878 -1.078 RESID 33 (T): H 8.990 8.990 8.530 0.461 RESID 34 (F): N 126.100 126.100 125.184 0.916 RESID 34 (F): HA 4.890 4.890 5.007 -0.117 RESID 34 (F): C 173.400 173.400 173.885 -0.485 RESID 34 (F): CA 57.300 57.300 57.006 0.294 RESID 34 (F): CB 41.900 41.900 42.501 -0.601 RESID 34 (F): H 9.610 9.610 9.606 0.004 RESID 35 (R): N 124.200 124.200 122.674 1.526 RESID 35 (R): HA 5.080 5.080 4.914 0.166 RESID 35 (R): C 174.600 174.600 174.214 0.386 RESID 35 (R): CA 52.100 52.100 55.237 -3.138 RESID 35 (R): CB 33.600 33.600 34.790 -1.190 RESID 35 (R): H 9.640 9.640 8.299 1.341 RESID 38 (L): HA 4.330 4.330 4.326 0.004 RESID 38 (L): C 175.200 175.200 176.208 -1.008 RESID 38 (L): CA 56.600 56.600 56.255 0.345 RESID 38 (L): CB 40.100 40.100 41.886 -1.786 RESID 39 (V): N 104.500 104.500 110.795 -6.295 RESID 39 (V): HA 5.580 5.580 5.010 0.570 RESID 39 (V): C 175.600 175.600 174.002 1.598 RESID 39 (V): CA 57.800 57.800 58.901 -1.101 RESID 39 (V): CB 36.400 36.400 36.547 -0.147 RESID 39 (V): H 6.920 6.920 7.124 -0.204 RESID 40 (D): N 121.500 121.500 121.002 0.498 RESID 40 (D): HA 5.260 5.260 5.094 0.166 RESID 40 (D): C 174.600 174.600 175.749 -1.149 RESID 40 (D): CA 54.100 54.100 52.813 1.287 RESID 40 (D): CB 44.100 44.100 44.050 0.050 RESID 40 (D): H 8.880 8.880 8.835 0.045 RESID 41 (T): N 118.700 118.700 116.912 1.788 RESID 41 (T): HA 5.020 5.020 4.994 0.026 RESID 41 (T): CA 58.300 58.300 58.732 -0.432 RESID 41 (T): CB 68.900 68.900 68.953 -0.053 RESID 41 (T): H 8.520 8.520 8.130 0.390 RESID 42 (P): HA 4.440 4.440 4.684 -0.244 RESID 42 (P): CA 62.200 62.200 62.236 -0.036 RESID 42 (P): CB 32.300 32.300 32.431 -0.131 RESID 50 (G): C 179.800 179.800 173.346 6.454 RESID 51 (V): N 119.200 119.200 117.080 2.120 RESID 51 (V): HA 4.160 4.160 4.198 -0.038 RESID 51 (V): C 178.600 178.600 175.582 3.018 RESID 51 (V): CA 63.500 63.500 61.893 1.607 RESID 51 (V): H 7.820 7.820 7.658 0.162 RESID 54 (Y): C 176.300 176.300 173.784 2.516 RESID 55 (G): N 108.900 108.900 106.532 2.368 RESID 55 (G): C 174.300 174.300 173.114 1.186 RESID 55 (G): CA 48.400 48.400 44.027 4.373 RESID 55 (G): H 8.810 8.810 8.498 0.312 RESID 57 (E): HA 4.010 4.010 4.228 -0.218 RESID 57 (E): C 179.500 179.500 177.256 2.244 RESID 57 (E): CA 61.700 61.700 57.872 3.828 RESID 58 (A): N 125.000 125.000 122.487 2.513 RESID 58 (A): HA 4.170 4.170 3.931 0.239 RESID 58 (A): C 178.700 178.700 179.324 -0.624 RESID 58 (A): CA 55.800 55.800 55.997 -0.197 RESID 58 (A): CB 18.200 18.200 18.290 -0.090 RESID 58 (A): H 8.940 8.940 7.568 1.372 RESID 59 (S): N 111.900 111.900 114.590 -2.690 RESID 59 (S): HA 3.740 3.740 4.189 -0.449 RESID 59 (S): C 177.100 177.100 176.596 0.504 RESID 59 (S): CA 62.000 62.000 61.341 0.659 RESID 59 (S): CB 62.900 62.900 62.835 0.065 RESID 59 (S): H 8.340 8.340 8.513 -0.173 RESID 60 (A): N 122.900 122.900 124.450 -1.550 RESID 60 (A): HA 4.070 4.070 4.253 -0.183 RESID 60 (A): C 179.100 179.100 179.310 -0.210 RESID 60 (A): CA 55.100 55.100 54.552 0.548 RESID 60 (A): CB 18.200 18.200 18.273 -0.072 RESID 60 (A): H 8.440 8.440 7.605 0.835 RESID 61 (F): N 121.700 121.700 119.650 2.050 RESID 61 (F): HA 4.050 4.050 4.148 -0.098 RESID 61 (F): C 178.100 178.100 177.396 0.704 RESID 61 (F): CA 61.800 61.800 61.940 -0.140 RESID 61 (F): CB 39.800 39.800 39.320 0.480 RESID 61 (F): H 8.190 8.190 8.726 -0.536 RESID 62 (T): N 120.200 120.200 116.155 4.045 RESID 62 (T): HA 3.560 3.560 3.864 -0.304 RESID 62 (T): C 175.300 175.300 176.319 -1.019 RESID 62 (T): CA 67.600 67.600 67.333 0.267 RESID 62 (T): CB 68.400 68.400 68.711 -0.311 RESID 62 (T): H 8.540 8.540 8.511 0.029 RESID 63 (K): N 120.000 120.000 121.306 -1.306 RESID 63 (K): HA 3.560 3.560 3.925 -0.365 RESID 63 (K): C 176.800 176.800 178.366 -1.566 RESID 63 (K): CA 60.400 60.400 59.712 0.688 RESID 63 (K): CB 33.300 33.300 32.429 0.871 RESID 63 (K): H 7.910 7.910 7.872 0.038 RESID 64 (K): N 117.200 117.200 119.361 -2.161 RESID 64 (K): HA 3.940 3.940 3.962 -0.022 RESID 64 (K): C 178.700 178.700 179.163 -0.463 RESID 64 (K): CA 59.200 59.200 59.564 -0.364 RESID 64 (K): CB 31.900 31.900 32.378 -0.478 RESID 64 (K): H 8.000 8.000 8.024 -0.024 RESID 65 (M): N 116.200 116.200 115.615 0.585 RESID 65 (M): HA 3.890 3.890 4.267 -0.377 RESID 65 (M): C 179.200 179.200 178.195 1.005 RESID 65 (M): CA 59.800 59.800 58.476 1.324 RESID 65 (M): CB 32.200 32.200 32.998 -0.798 RESID 65 (M): H 7.680 7.680 7.779 -0.099 RESID 66 (V): N 107.700 107.700 114.440 -6.740 RESID 66 (V): HA 4.150 4.150 3.910 0.240 RESID 66 (V): C 177.500 177.500 178.126 -0.626 RESID 66 (V): CA 64.300 64.300 64.790 -0.490 RESID 66 (V): CB 31.100 31.100 32.025 -0.925 RESID 66 (V): H 8.220 8.220 8.175 0.045 RESID 67 (E): N 121.000 121.000 118.411 2.589 RESID 67 (E): HA 3.960 3.960 4.184 -0.224 RESID 67 (E): C 178.000 178.000 177.621 0.379 RESID 67 (E): CA 59.200 59.200 58.719 0.480 RESID 67 (E): CB 29.100 29.100 29.811 -0.711 RESID 67 (E): H 8.750 8.750 8.295 0.455 RESID 68 (N): N 113.400 113.400 115.478 -2.078 RESID 68 (N): HA 4.660 4.660 4.731 -0.071 RESID 68 (N): C 174.600 174.600 174.360 0.240 RESID 68 (N): CA 53.400 53.400 53.565 -0.165 RESID 68 (N): CB 38.900 38.900 39.111 -0.211 RESID 68 (N): H 7.400 7.400 7.715 -0.315 RESID 69 (A): N 121.100 121.100 122.065 -0.965 RESID 69 (A): HA 4.490 4.490 4.381 0.109 RESID 69 (A): C 177.800 177.800 177.151 0.649 RESID 69 (A): CA 51.400 51.400 51.736 -0.336 RESID 69 (A): CB 19.200 19.200 19.964 -0.764 RESID 69 (A): H 6.680 6.680 7.038 -0.358 RESID 70 (K): N 125.700 125.700 121.584 4.116 RESID 70 (K): HA 4.370 4.370 4.332 0.038 RESID 70 (K): C 177.800 177.800 177.459 0.341 RESID 70 (K): CA 57.800 57.800 56.880 0.920 RESID 70 (K): CB 32.000 32.000 33.212 -1.212 RESID 70 (K): H 10.130 10.130 9.028 1.102 RESID 71 (K): N 121.300 121.300 120.301 0.999 RESID 71 (K): HA 4.660 4.660 4.540 0.120 RESID 71 (K): C 174.600 174.600 174.889 -0.289 RESID 71 (K): CA 55.500 55.500 55.010 0.490 RESID 71 (K): CB 35.400 35.400 32.151 3.249 RESID 71 (K): H 8.920 8.920 7.555 1.365 RESID 72 (I): N 128.900 128.900 127.904 0.996 RESID 72 (I): HA 5.240 5.240 4.914 0.326 RESID 72 (I): C 175.300 175.300 174.860 0.440 RESID 72 (I): CA 58.700 58.700 60.836 -2.136 RESID 72 (I): CB 38.100 38.100 38.571 -0.471 RESID 72 (I): H 8.960 8.960 8.418 0.542 RESID 73 (E): N 123.100 123.100 127.685 -4.585 RESID 73 (E): HA 5.240 5.240 5.228 0.012 RESID 73 (E): C 174.900 174.900 175.597 -0.697 RESID 73 (E): CA 53.600 53.600 54.361 -0.761 RESID 73 (E): CB 36.200 36.200 33.329 2.871 RESID 73 (E): H 8.810 8.810 9.043 -0.233 RESID 74 (V): N 117.300 117.300 117.990 -0.690 RESID 74 (V): HA 4.550 4.550 4.711 -0.161 RESID 74 (V): C 174.000 174.000 174.137 -0.137 RESID 74 (V): CA 59.500 59.500 59.536 -0.036 RESID 74 (V): CB 34.200 34.200 33.052 1.148 RESID 74 (V): H 9.510 9.510 9.137 0.373 RESID 75 (E): N 126.900 126.900 127.773 -0.873 RESID 75 (E): HA 5.160 5.160 5.121 0.039 RESID 75 (E): C 175.600 175.600 175.540 0.060 RESID 75 (E): CA 54.500 54.500 53.829 0.671 RESID 75 (E): CB 35.900 35.900 32.391 3.509 RESID 75 (E): H 8.860 8.860 8.989 -0.129 RESID 76 (F): N 126.400 126.400 127.279 -0.879 RESID 76 (F): HA 4.740 4.740 4.948 -0.208 RESID 76 (F): C 175.600 175.600 175.891 -0.291 RESID 76 (F): CA 59.500 59.500 58.663 0.836 RESID 76 (F): CB 39.700 39.700 39.774 -0.074 RESID 76 (F): H 8.770 8.770 8.432 0.338 RESID 77 (D): N 123.000 123.000 124.365 -1.365 RESID 77 (D): HA 5.310 5.310 4.964 0.346 RESID 77 (D): C 177.600 177.600 176.994 0.606 RESID 77 (D): CA 51.800 51.800 52.869 -1.069 RESID 77 (D): CB 42.900 42.900 43.788 -0.888 RESID 77 (D): H 9.310 9.310 8.516 0.794 RESID 78 (K): N 119.100 119.100 119.581 -0.481 RESID 78 (K): HA 4.240 4.240 4.223 0.017 RESID 78 (K): C 177.100 177.100 176.715 0.385 RESID 78 (K): CA 57.700 57.700 57.854 -0.154 RESID 78 (K): CB 33.400 33.400 32.218 1.181 RESID 78 (K): H 10.360 10.360 8.693 1.667 RESID 79 (G): N 111.100 111.100 108.292 2.808 RESID 79 (G): C 173.600 173.600 174.349 -0.749 RESID 79 (G): CA 44.500 44.500 44.213 0.287 RESID 79 (G): H 8.680 8.680 7.735 0.945 RESID 80 (Q): N 124.800 124.800 118.948 5.852 RESID 80 (Q): HA 4.140 4.140 4.384 -0.244 RESID 80 (Q): C 176.900 176.900 175.746 1.154 RESID 80 (Q): CA 57.200 57.200 56.319 0.881 RESID 80 (Q): CB 29.200 29.200 30.248 -1.048 RESID 80 (Q): H 8.800 8.800 8.633 0.167 RESID 81 (R): N 120.700 120.700 118.691 2.009 RESID 81 (R): HA 4.620 4.620 4.471 0.149 RESID 81 (R): C 176.200 176.200 175.344 0.856 RESID 81 (R): CA 57.500 57.500 57.325 0.175 RESID 81 (R): CB 32.000 32.000 31.303 0.697 RESID 81 (R): H 8.640 8.640 8.557 0.083 RESID 82 (T): N 107.900 107.900 108.756 -0.856 RESID 82 (T): HA 5.540 5.540 5.076 0.464 RESID 82 (T): C 174.600 174.600 173.683 0.917 RESID 82 (T): CA 58.400 58.400 59.145 -0.745 RESID 82 (T): CB 72.500 72.500 72.368 0.132 RESID 82 (T): H 7.300 7.300 7.453 -0.153 RESID 83 (D): N 121.300 121.300 121.719 -0.419 RESID 83 (D): HA 4.660 4.660 4.631 0.029 RESID 83 (D): C 179.000 179.000 176.566 2.434 RESID 83 (D): CA 51.700 51.700 52.934 -1.234 RESID 83 (D): CB 42.100 42.100 42.446 -0.346 RESID 83 (D): H 8.590 8.590 8.881 -0.291 RESID 85 (Y): N 119.300 119.300 116.796 2.504 RESID 85 (Y): HA 4.600 4.600 4.382 0.218 RESID 85 (Y): C 176.100 176.100 176.538 -0.438 RESID 85 (Y): CA 57.100 57.100 58.946 -1.846 RESID 85 (Y): CB 37.900 37.900 39.009 -1.109 RESID 85 (Y): H 7.650 7.650 8.408 -0.758 RESID 86 (G): N 108.500 108.500 105.812 2.688 RESID 86 (G): C 174.400 174.400 174.024 0.376 RESID 86 (G): CA 45.400 45.400 44.581 0.819 RESID 86 (G): H 8.120 8.120 8.073 0.047 RESID 87 (R): N 121.600 121.600 121.130 0.470 RESID 87 (R): HA 4.430 4.430 4.693 -0.263 RESID 87 (R): C 177.000 177.000 176.458 0.542 RESID 87 (R): CA 55.300 55.300 54.396 0.904 RESID 87 (R): CB 30.000 30.000 30.804 -0.804 RESID 87 (R): H 8.600 8.600 8.875 -0.275 RESID 88 (G): N 108.000 108.000 108.761 -0.761 RESID 88 (G): C 171.800 171.800 173.082 -1.282 RESID 88 (G): CA 44.800 44.800 44.311 0.489 RESID 88 (G): H 8.780 8.780 8.325 0.455 RESID 89 (L): N 125.100 125.100 126.591 -1.491 RESID 89 (L): HA 5.190 5.190 4.519 0.671 RESID 89 (L): C 174.800 174.800 175.363 -0.563 RESID 89 (L): CA 52.800 52.800 53.954 -1.154 RESID 89 (L): CB 42.900 42.900 41.138 1.762 RESID 89 (L): H 8.220 8.220 8.453 -0.233 RESID 90 (A): N 119.900 119.900 124.389 -4.489 RESID 90 (A): HA 4.790 4.790 4.494 0.296 RESID 90 (A): C 177.000 177.000 175.670 1.330 RESID 90 (A): CA 50.800 50.800 50.156 0.644 RESID 90 (A): CB 23.700 23.700 21.932 1.768 RESID 90 (A): H 7.400 7.400 7.592 -0.192 RESID 91 (Y): N 122.400 122.400 120.183 2.217 RESID 91 (Y): HA 4.650 4.650 4.361 0.289 RESID 91 (Y): C 174.600 174.600 175.190 -0.590 RESID 91 (Y): CA 57.200 57.200 57.552 -0.352 RESID 91 (Y): CB 37.600 37.600 38.803 -1.203 RESID 91 (Y): H 9.000 9.000 8.672 0.328 RESID 92 (I): N 122.200 122.200 124.568 -2.368 RESID 92 (I): HA 4.950 4.950 4.624 0.326 RESID 92 (I): C 173.700 173.700 175.290 -1.590 RESID 92 (I): CA 58.700 58.700 60.506 -1.806 RESID 92 (I): CB 38.900 38.900 39.295 -0.395 RESID 92 (I): H 7.830 7.830 8.645 -0.815 RESID 93 (Y): N 126.200 126.200 127.179 -0.979 RESID 93 (Y): HA 5.080 5.080 5.025 0.055 RESID 93 (Y): C 173.900 173.900 174.614 -0.714 RESID 93 (Y): CA 56.500 56.500 56.087 0.413 RESID 93 (Y): CB 41.500 41.500 40.384 1.116 RESID 93 (Y): H 9.540 9.540 9.412 0.128 RESID 94 (A): N 125.700 125.700 126.604 -0.904 RESID 94 (A): HA 4.960 4.960 4.559 0.401 RESID 94 (A): C 175.700 175.700 177.076 -1.376 RESID 94 (A): CA 49.700 49.700 50.650 -0.950 RESID 94 (A): CB 20.900 20.900 19.115 1.785 RESID 94 (A): H 9.230 9.230 9.244 -0.014 RESID 95 (D): N 127.600 127.600 124.729 2.871 RESID 95 (D): HA 4.430 4.430 4.322 0.108 RESID 95 (D): C 176.100 176.100 176.257 -0.157 RESID 95 (D): CA 56.500 56.500 55.467 1.033 RESID 95 (D): CB 39.500 39.500 40.357 -0.857 RESID 95 (D): H 9.720 9.720 9.181 0.539 RESID 96 (G): N 103.000 103.000 102.370 0.630 RESID 96 (G): C 173.800 173.800 174.116 -0.316 RESID 96 (G): CA 45.400 45.400 45.180 0.220 RESID 96 (G): H 9.420 9.420 8.423 0.997 RESID 97 (K): N 121.400 121.400 121.651 -0.251 RESID 97 (K): HA 4.670 4.670 4.663 0.007 RESID 97 (K): C 176.000 176.000 175.914 0.086 RESID 97 (K): CA 54.200 54.200 54.492 -0.292 RESID 97 (K): CB 33.100 33.100 34.083 -0.983 RESID 97 (K): H 7.870 7.870 7.824 0.046 RESID 98 (M): N 127.000 127.000 125.145 1.855 RESID 98 (M): HA 3.780 3.780 4.071 -0.291 RESID 98 (M): C 177.700 177.700 177.728 -0.028 RESID 98 (M): CA 56.100 56.100 56.669 -0.569 RESID 98 (M): CB 34.700 34.700 31.965 2.735 RESID 98 (M): H 9.280 9.280 9.033 0.247 RESID 99 (V): N 103.700 103.700 126.175 -22.475 RESID 99 (V): HA 3.730 3.730 3.643 0.087 RESID 99 (V): C 177.200 177.200 177.691 -0.491 RESID 99 (V): CA 66.100 66.100 66.227 -0.127 RESID 99 (V): CB 32.400 32.400 31.719 0.681 RESID 99 (V): H 10.190 10.190 8.891 1.299 RESID 100 (N): N 108.600 108.600 117.761 -9.161 RESID 100 (N): HA 4.080 4.080 4.259 -0.179 RESID 100 (N): C 174.200 174.200 177.200 -3.000 RESID 100 (N): CA 57.200 57.200 56.840 0.360 RESID 100 (N): CB 34.700 34.700 37.367 -2.667 RESID 100 (N): H 9.670 9.670 7.707 1.963 RESID 101 (E): N 112.800 112.800 120.489 -7.689 RESID 101 (E): HA 3.660 3.660 3.971 -0.311 RESID 101 (E): C 176.100 176.100 178.042 -1.942 RESID 101 (E): CA 59.800 59.800 59.485 0.315 RESID 101 (E): CB 30.200 30.200 29.273 0.927 RESID 101 (E): H 6.150 6.150 8.157 -2.007 RESID 102 (A): N 122.600 122.600 122.591 0.009 RESID 102 (A): HA 4.070 4.070 4.109 -0.039 RESID 102 (A): C 179.800 179.800 180.180 -0.380 RESID 102 (A): CA 55.300 55.300 55.149 0.151 RESID 102 (A): CB 17.900 17.900 18.358 -0.458 RESID 102 (A): H 7.810 7.810 7.957 -0.147 RESID 103 (L): N 116.100 116.100 118.578 -2.478 RESID 103 (L): HA 3.280 3.280 3.448 -0.168 RESID 103 (L): C 178.900 178.900 178.991 -0.091 RESID 103 (L): CA 57.800 57.800 57.685 0.115 RESID 103 (L): CB 45.500 45.500 41.508 3.993 RESID 103 (L): H 8.070 8.070 8.211 -0.141 RESID 104 (V): N 116.600 116.600 119.589 -2.989 RESID 104 (V): HA 3.870 3.870 4.031 -0.161 RESID 104 (V): C 180.300 180.300 179.329 0.971 RESID 104 (V): CA 65.000 65.000 66.149 -1.149 RESID 104 (V): CB 32.000 32.000 31.404 0.596 RESID 104 (V): H 6.890 6.890 7.859 -0.969 RESID 105 (R): N 122.400 122.400 120.110 2.290 RESID 105 (R): HA 4.130 4.130 4.319 -0.189 RESID 105 (R): C 176.000 176.000 177.730 -1.730 RESID 105 (R): CA 57.000 57.000 58.620 -1.620 RESID 105 (R): CB 28.300 28.300 29.915 -1.615 RESID 105 (R): H 9.140 9.140 8.532 0.608 RESID 106 (Q): N 112.000 112.000 115.596 -3.596 RESID 106 (Q): HA 4.320 4.320 4.299 0.021 RESID 106 (Q): C 175.600 175.600 175.654 -0.054 RESID 106 (Q): CA 53.800 53.800 54.982 -1.182 RESID 106 (Q): CB 28.300 28.300 28.984 -0.684 RESID 106 (Q): H 7.120 7.120 7.447 -0.327 RESID 107 (G): N 107.100 107.100 106.548 0.552 RESID 107 (G): C 172.400 172.400 174.690 -2.290 RESID 107 (G): CA 46.300 46.300 46.138 0.162 RESID 107 (G): H 8.080 8.080 7.874 0.206 RESID 108 (L): N 115.100 115.100 118.264 -3.164 RESID 108 (L): HA 4.300 4.300 4.495 -0.195 RESID 108 (L): C 172.500 172.500 175.389 -2.889 RESID 108 (L): CA 53.300 53.300 54.254 -0.954 RESID 108 (L): CB 43.500 43.500 42.286 1.214 RESID 108 (L): H 7.810 7.810 8.332 -0.522 RESID 109 (A): N 112.900 112.900 117.522 -4.622 RESID 109 (A): HA 4.500 4.500 4.650 -0.150 RESID 109 (A): C 174.800 174.800 175.412 -0.612 RESID 109 (A): CA 49.900 49.900 50.580 -0.680 RESID 109 (A): CB 24.900 24.900 21.808 3.092 RESID 109 (A): H 6.950 6.950 7.188 -0.238 RESID 110 (K): N 117.700 117.700 122.352 -4.652 RESID 110 (K): HA 5.120 5.120 4.929 0.191 RESID 110 (K): C 175.800 175.800 175.328 0.472 RESID 110 (K): CA 53.800 53.800 54.722 -0.922 RESID 110 (K): CB 35.300 35.300 37.063 -1.763 RESID 110 (K): H 7.890 7.890 7.969 -0.079 RESID 111 (V): N 123.100 123.100 125.672 -2.572 RESID 111 (V): HA 4.630 4.630 4.285 0.345 RESID 111 (V): C 176.500 176.500 175.968 0.532 RESID 111 (V): CA 63.100 63.100 64.195 -1.095 RESID 111 (V): CB 30.600 30.600 31.779 -1.179 RESID 111 (V): H 9.180 9.180 9.275 -0.095 RESID 112 (A): N 131.500 131.500 131.127 0.373 RESID 112 (A): HA 4.150 4.150 4.659 -0.509 RESID 112 (A): C 173.300 173.300 175.722 -2.422 RESID 112 (A): CA 51.300 51.300 50.847 0.453 RESID 112 (A): CB 23.900 23.900 20.827 3.073 RESID 112 (A): H 8.000 8.000 8.459 -0.459 RESID 114 (V): N 123.100 123.100 126.742 -3.642 RESID 114 (V): HA 3.550 3.550 3.988 -0.438 RESID 114 (V): C 174.600 174.600 175.445 -0.845 RESID 114 (V): CA 62.000 62.000 62.577 -0.577 RESID 114 (V): CB 30.300 30.300 32.067 -1.767 RESID 114 (V): H 7.480 7.480 7.878 -0.398 RESID 115 (Y): N 130.100 130.100 129.287 0.813 RESID 115 (Y): HA 4.940 4.940 4.502 0.438 RESID 115 (Y): C 175.700 175.700 173.873 1.827 RESID 115 (Y): CA 54.900 54.900 56.202 -1.302 RESID 115 (Y): CB 38.200 38.200 39.490 -1.290 RESID 115 (Y): H 8.970 8.970 8.676 0.294 RESID 116 (K): N 125.400 125.400 128.125 -2.725 RESID 116 (K): HA 3.940 3.940 4.417 -0.477 RESID 116 (K): C 175.100 175.100 175.378 -0.278 RESID 116 (K): CA 56.400 56.400 54.572 1.828 RESID 116 (K): CB 31.600 31.600 31.765 -0.165 RESID 116 (K): H 8.770 8.770 8.298 0.472 RESID 117 (P): HA 4.620 4.620 4.450 0.170 RESID 117 (P): C 175.600 175.600 175.925 -0.325 RESID 117 (P): CA 64.100 64.100 62.902 1.198 RESID 117 (P): CB 32.600 32.600 31.781 0.819 RESID 118 (N): N 128.800 128.800 119.866 8.934 RESID 118 (N): HA 5.310 5.310 4.754 0.556 RESID 118 (N): C 174.500 174.500 173.929 0.571 RESID 118 (N): CA 51.600 51.600 54.389 -2.789 RESID 118 (N): CB 36.200 36.200 37.669 -1.469 RESID 118 (N): H 8.710 8.710 7.696 1.014 RESID 119 (N): N 117.600 117.600 120.632 -3.032 RESID 119 (N): HA 5.020 5.020 4.901 0.119 RESID 119 (N): C 177.500 177.500 176.611 0.889 RESID 119 (N): CA 51.900 51.900 53.872 -1.972 RESID 119 (N): CB 39.100 39.100 40.847 -1.747 RESID 119 (N): H 8.120 8.120 9.599 -1.479 RESID 120 (T): N 124.400 124.400 118.226 6.174 RESID 120 (T): HA 3.850 3.850 4.083 -0.233 RESID 120 (T): C 176.400 176.400 175.385 1.015 RESID 120 (T): CA 69.100 69.100 66.562 2.538 RESID 120 (T): CB 66.800 66.800 69.004 -2.204 RESID 120 (T): H 10.730 10.730 9.466 1.264 RESID 121 (H): N 113.400 113.400 117.160 -3.760 RESID 121 (H): HA 5.420 5.420 4.777 0.643 RESID 121 (H): C 174.800 174.800 175.043 -0.243 RESID 121 (H): CA 53.900 53.900 54.996 -1.096 RESID 121 (H): CB 29.400 29.400 29.786 -0.386 RESID 121 (H): H 6.860 6.860 7.773 -0.913 RESID 122 (E): N 120.200 120.200 122.070 -1.870 RESID 122 (E): HA 3.700 3.700 3.989 -0.289 RESID 122 (E): C 177.200 177.200 178.172 -0.972 RESID 122 (E): CA 61.200 61.200 60.608 0.591 RESID 122 (E): CB 29.900 29.900 29.642 0.258 RESID 122 (E): H 7.540 7.540 8.195 -0.655 RESID 123 (Q): N 117.200 117.200 117.721 -0.521 RESID 123 (Q): HA 3.970 3.970 4.096 -0.126 RESID 123 (Q): C 178.600 178.600 178.530 0.070 RESID 123 (Q): CA 59.500 59.500 58.419 1.081 RESID 123 (Q): CB 27.100 27.100 28.195 -1.095 RESID 123 (Q): H 8.920 8.920 8.465 0.455 RESID 124 (L): N 122.000 122.000 121.488 0.512 RESID 124 (L): HA 4.090 4.090 4.064 0.026 RESID 124 (L): C 179.100 179.100 178.366 0.734 RESID 124 (L): CA 58.600 58.600 57.720 0.880 RESID 124 (L): CB 42.000 42.000 41.201 0.799 RESID 124 (L): H 7.940 7.940 7.836 0.104 RESID 125 (L): N 118.900 118.900 118.185 0.715 RESID 125 (L): HA 4.000 4.000 3.908 0.092 RESID 125 (L): C 179.200 179.200 179.094 0.106 RESID 125 (L): CA 58.900 58.900 57.678 1.222 RESID 125 (L): CB 41.100 41.100 41.494 -0.394 RESID 125 (L): H 8.030 8.030 7.903 0.127 RESID 126 (R): N 118.800 118.800 119.270 -0.470 RESID 126 (R): HA 4.030 4.030 3.910 0.120 RESID 126 (R): C 179.700 179.700 178.488 1.212 RESID 126 (R): CA 60.600 60.600 59.907 0.693 RESID 126 (R): CB 29.100 29.100 29.720 -0.620 RESID 126 (R): H 9.010 9.010 8.382 0.628 RESID 127 (K): N 122.700 122.700 119.935 2.765 RESID 127 (K): HA 4.150 4.150 4.018 0.132 RESID 127 (K): C 179.800 179.800 178.987 0.813 RESID 127 (K): CA 60.100 60.100 59.094 1.006 RESID 127 (K): CB 31.700 31.700 32.000 -0.300 RESID 127 (K): H 8.160 8.160 7.910 0.250 RESID 128 (S): N 118.300 118.300 115.326 2.974 RESID 128 (S): HA 4.320 4.320 4.168 0.152 RESID 128 (S): C 175.500 175.500 176.451 -0.951 RESID 128 (S): CA 63.600 63.600 62.293 1.307 RESID 128 (S): CB 62.600 62.600 63.094 -0.494 RESID 128 (S): H 7.830 7.830 7.743 0.087 RESID 129 (E): N 125.200 125.200 123.212 1.988 RESID 129 (E): HA 3.900 3.900 4.135 -0.235 RESID 129 (E): C 177.400 177.400 178.336 -0.936 RESID 129 (E): CA 59.200 59.200 59.187 0.013 RESID 129 (E): CB 30.900 30.900 29.744 1.157 RESID 129 (E): H 8.580 8.580 8.240 0.340 RESID 130 (A): N 119.500 119.500 121.987 -2.487 RESID 130 (A): HA 3.850 3.850 3.824 0.026 RESID 130 (A): C 181.000 181.000 179.788 1.212 RESID 130 (A): CA 55.000 55.000 55.078 -0.078 RESID 130 (A): CB 17.600 17.600 17.868 -0.268 RESID 130 (A): H 7.950 7.950 8.431 -0.481 RESID 131 (Q): N 118.600 118.600 118.757 -0.157 RESID 131 (Q): HA 3.990 3.990 4.009 -0.019 RESID 131 (Q): C 177.200 177.200 178.135 -0.935 RESID 131 (Q): CA 58.800 58.800 58.495 0.305 RESID 131 (Q): CB 28.000 28.000 28.427 -0.427 RESID 131 (Q): H 7.520 7.520 7.760 -0.240 RESID 132 (A): N 123.100 123.100 122.076 1.024 RESID 132 (A): HA 3.930 3.930 4.070 -0.140 RESID 132 (A): C 179.500 179.500 179.487 0.013 RESID 132 (A): CA 55.600 55.600 54.990 0.610 RESID 132 (A): CB 18.400 18.400 18.531 -0.131 RESID 132 (A): H 8.000 8.000 7.586 0.414 RESID 133 (K): N 117.200 117.200 117.111 0.089 RESID 133 (K): HA 3.450 3.450 3.485 -0.035 RESID 133 (K): C 180.800 180.800 178.618 2.182 RESID 133 (K): CA 59.500 59.500 58.770 0.730 RESID 133 (K): CB 32.200 32.200 32.061 0.139 RESID 133 (K): H 8.170 8.170 7.762 0.408 RESID 134 (K): N 122.600 122.600 117.480 5.120 RESID 134 (K): HA 3.960 3.960 4.099 -0.139 RESID 134 (K): C 178.700 178.700 178.307 0.393 RESID 134 (K): CA 59.200 59.200 58.416 0.784 RESID 134 (K): CB 32.200 32.200 32.359 -0.159 RESID 134 (K): H 7.830 7.830 7.603 0.227 RESID 135 (E): N 116.500 116.500 117.497 -0.997 RESID 135 (E): HA 4.030 4.030 4.367 -0.337 RESID 135 (E): C 174.500 174.500 175.453 -0.953 RESID 135 (E): CA 56.700 56.700 56.411 0.289 RESID 135 (E): CB 29.700 29.700 30.080 -0.380 RESID 135 (E): H 7.680 7.680 7.544 0.136 RESID 136 (K): N 116.800 116.800 116.717 0.083 RESID 136 (K): HA 3.540 3.540 4.000 -0.460 RESID 136 (K): C 175.000 175.000 176.059 -1.059 RESID 136 (K): CA 56.800 56.800 56.857 -0.057 RESID 136 (K): CB 28.800 28.800 29.446 -0.646 RESID 136 (K): H 7.820 7.820 7.692 0.128 RESID 137 (L): N 117.000 117.000 117.387 -0.387 RESID 137 (L): HA 4.190 4.190 4.221 -0.031 RESID 137 (L): C 178.500 178.500 178.513 -0.013 RESID 137 (L): CA 55.000 55.000 55.107 -0.107 RESID 137 (L): CB 44.000 44.000 42.584 1.416 RESID 137 (L): H 7.650 7.650 7.710 -0.060 RESID 138 (N): N 118.700 118.700 118.674 0.026 RESID 138 (N): HA 3.730 3.730 4.370 -0.640 RESID 138 (N): C 176.300 176.300 177.387 -1.087 RESID 138 (N): CA 56.600 56.600 56.010 0.590 RESID 138 (N): CB 38.700 38.700 38.099 0.601 RESID 138 (N): H 9.050 9.050 8.924 0.126 RESID 139 (I): N 123.800 123.800 112.251 11.549 RESID 139 (I): HA 3.380 3.380 4.076 -0.696 RESID 139 (I): C 176.700 176.700 176.097 0.603 RESID 139 (I): CA 65.700 65.700 62.549 3.151 RESID 139 (I): CB 37.000 37.000 37.377 -0.377 RESID 139 (I): H 8.350 8.350 7.135 1.215 RESID 140 (W): N 119.700 119.700 120.166 -0.466 RESID 140 (W): HA 4.940 4.940 4.674 0.266 RESID 140 (W): C 176.200 176.200 176.401 -0.201 RESID 140 (W): CA 54.900 54.900 56.105 -1.205 RESID 140 (W): CB 30.000 30.000 29.862 0.138 RESID 140 (W): H 7.850 7.850 7.816 0.034 RESID 141 (S): N 116.100 116.100 116.826 -0.726 RESID 141 (S): HA 4.220 4.220 4.485 -0.265 RESID 141 (S): C 175.200 175.200 174.170 1.030 RESID 141 (S): CA 59.800 59.800 58.741 1.059 RESID 141 (S): CB 64.600 64.600 63.334 1.266 RESID 141 (S): H 8.080 8.080 7.862 0.218 RESID 142 (E): N 121.200 121.200 128.083 -6.883 RESID 142 (E): HA 4.430 4.430 4.296 0.134 RESID 142 (E): C 176.200 176.200 176.021 0.179 RESID 142 (E): CA 56.100 56.100 56.314 -0.214 RESID 142 (E): CB 30.500 30.500 29.801 0.699 RESID 142 (E): H 8.020 8.020 8.658 -0.638 RESID 143 (D): N 121.400 121.400 125.396 -3.996 RESID 143 (D): HA 4.620 4.620 4.715 -0.095 RESID 143 (D): C 176.100 176.100 176.873 -0.773 RESID 143 (D): CA 54.800 54.800 53.727 1.073 RESID 143 (D): CB 41.200 41.200 42.285 -1.085 RESID 143 (D): H 8.370 8.370 8.180 0.190 RESID 144 (N): N 119.300 119.300 119.047 0.253 RESID 144 (N): HA 4.760 4.760 4.682 0.078 RESID 144 (N): C 175.200 175.200 175.093 0.107 RESID 144 (N): CA 53.200 53.200 53.780 -0.580 RESID 144 (N): CB 39.000 39.000 38.943 0.057 RESID 144 (N): H 8.400 8.400 8.589 -0.189 RESID 145 (A): N 124.300 124.300 121.170 3.130 RESID 145 (A): HA 4.310 4.310 4.030 0.280 RESID 145 (A): C 177.700 177.700 176.657 1.043 RESID 145 (A): CA 53.300 53.300 53.298 0.001 RESID 145 (A): CB 19.200 19.200 17.240 1.960 RESID 145 (A): H 8.240 8.240 8.575 -0.335 RESID 146 (D): N 119.200 119.200 117.696 1.504 RESID 146 (D): HA 4.670 4.670 4.645 0.025 RESID 146 (D): C 176.400 176.400 177.264 -0.864 RESID 146 (D): CA 54.400 54.400 54.953 -0.553 RESID 146 (D): CB 41.200 41.200 41.675 -0.475 RESID 146 (D): H 8.340 8.340 8.530 -0.190 RESID 147 (S): N 116.100 116.100 115.220 0.880 RESID 147 (S): HA 4.450 4.450 4.445 0.005 RESID 147 (S): C 175.200 175.200 174.977 0.223 RESID 147 (S): CA 58.900 58.900 60.111 -1.211 RESID 147 (S): CB 64.100 64.100 63.792 0.308 RESID 147 (S): H 8.220 8.220 8.649 -0.429 RESID 148 (G): N 111.200 111.200 108.276 2.924 RESID 148 (G): C 173.400 173.400 173.707 -0.307 RESID 148 (G): CA 45.500 45.500 45.073 0.427 RESID 148 (G): H 8.470 8.470 8.168 0.302 N HA C CA CB H RESID 3 (S): -0.718 0.266 ----- 1.641 4.575 0.237 RESID 4 (T): ----- 0.141 0.826 -1.451 1.341 ----- RESID 5 (K): 4.104 0.498 0.764 -0.999 2.806 -0.193 RESID 6 (K): 6.014 -0.205 0.875 1.647 -2.285 0.819 RESID 7 (L): 3.875 -0.993 -0.563 0.266 -1.452 -0.203 RESID 8 (H): 3.691 -0.009 -0.019 0.730 -0.145 0.142 RESID 9 (K): -0.212 0.174 0.081 -0.173 1.317 -0.194 RESID 10 (E): -0.732 0.025 -1.302 0.477 0.922 0.344 RESID 11 (P): ----- 0.163 -0.169 0.033 0.796 ----- RESID 12 (A): -5.733 -0.004 -0.211 0.897 1.141 -0.998 RESID 13 (T): -5.347 -0.022 0.678 -0.925 -0.249 -0.108 RESID 14 (L): -2.440 -0.114 1.021 0.957 -0.148 0.444 RESID 15 (I): 0.412 0.079 -0.068 1.818 -0.349 -0.357 RESID 16 (K): -3.016 -0.208 -0.212 1.423 -1.730 -0.066 RESID 17 (A): 4.603 0.092 -1.110 0.289 -1.374 0.727 RESID 18 (I): 1.712 -0.143 -0.832 1.047 -0.918 -0.515 RESID 19 (D): 5.606 0.067 -0.367 -0.218 -2.989 0.313 RESID 20 (G): -9.808 ----- -2.277 0.746 ----- -0.334 RESID 21 (D): -12.946 0.322 -1.302 -3.296 -0.523 -0.972 RESID 22 (T): -5.030 0.207 -0.361 -2.476 2.321 -0.360 RESID 23 (V): -2.091 -0.168 -1.224 0.716 0.700 -0.116 RESID 24 (K): 3.841 0.037 0.268 0.569 -0.563 0.471 RESID 25 (L): 4.266 0.206 -0.239 0.073 0.256 0.063 RESID 26 (M): 1.934 -0.119 0.673 -0.438 -2.253 0.526 RESID 27 (Y): 0.329 0.138 -1.110 0.483 1.480 -0.435 RESID 28 (K): 0.423 -0.209 0.788 0.096 -0.868 0.239 RESID 29 (G): -0.923 ----- -0.145 0.436 ----- 0.199 RESID 30 (Q): -0.860 0.126 -0.199 0.169 2.347 -0.066 RESID 31 (P): ----- 0.084 1.361 -0.550 -0.012 ----- RESID 32 (M): -1.146 -0.232 0.371 1.012 -0.042 0.157 RESID 33 (T): 1.953 -0.756 -0.699 2.125 -1.078 0.461 RESID 34 (F): 0.916 -0.117 -0.485 0.294 -0.601 0.004 RESID 35 (R): 1.526 0.166 0.386 -3.138 -1.190 1.341 RESID 38 (L): ----- 0.004 -1.008 0.345 -1.786 ----- RESID 39 (V): -6.295 0.570 1.598 -1.101 -0.147 -0.204 RESID 40 (D): 0.498 0.166 -1.149 1.287 0.050 0.045 RESID 41 (T): 1.788 0.026 ----- -0.432 -0.053 0.390 RESID 42 (P): ----- -0.244 ----- -0.036 -0.131 ----- RESID 50 (G): ----- ----- 6.454 ----- ----- ----- RESID 51 (V): 2.120 -0.038 3.018 1.607 ----- 0.162 RESID 54 (Y): ----- ----- 2.516 ----- ----- ----- RESID 55 (G): 2.368 ----- 1.186 4.373 ----- 0.312 RESID 57 (E): ----- -0.218 2.244 3.828 ----- ----- RESID 58 (A): 2.513 0.239 -0.624 -0.197 -0.090 1.372 RESID 59 (S): -2.690 -0.449 0.504 0.659 0.065 -0.173 RESID 60 (A): -1.550 -0.183 -0.210 0.548 -0.072 0.835 RESID 61 (F): 2.050 -0.098 0.704 -0.140 0.480 -0.536 RESID 62 (T): 4.045 -0.304 -1.019 0.267 -0.311 0.029 RESID 63 (K): -1.306 -0.365 -1.566 0.688 0.871 0.038 RESID 64 (K): -2.161 -0.022 -0.463 -0.364 -0.478 -0.024 RESID 65 (M): 0.585 -0.377 1.005 1.324 -0.798 -0.099 RESID 66 (V): -6.740 0.240 -0.626 -0.490 -0.925 0.045 RESID 67 (E): 2.589 -0.224 0.379 0.480 -0.711 0.455 RESID 68 (N): -2.078 -0.071 0.240 -0.165 -0.211 -0.315 RESID 69 (A): -0.965 0.109 0.649 -0.336 -0.764 -0.358 RESID 70 (K): 4.116 0.038 0.341 0.920 -1.212 1.102 RESID 71 (K): 0.999 0.120 -0.289 0.490 3.249 1.365 RESID 72 (I): 0.996 0.326 0.440 -2.136 -0.471 0.542 RESID 73 (E): -4.585 0.012 -0.697 -0.761 2.871 -0.233 RESID 74 (V): -0.690 -0.161 -0.137 -0.036 1.148 0.373 RESID 75 (E): -0.873 0.039 0.060 0.671 3.509 -0.129 RESID 76 (F): -0.879 -0.208 -0.291 0.836 -0.074 0.338 RESID 77 (D): -1.365 0.346 0.606 -1.069 -0.888 0.794 RESID 78 (K): -0.481 0.017 0.385 -0.154 1.181 1.667 RESID 79 (G): 2.808 ----- -0.749 0.287 ----- 0.945 RESID 80 (Q): 5.852 -0.244 1.154 0.881 -1.048 0.167 RESID 81 (R): 2.009 0.149 0.856 0.175 0.697 0.083 RESID 82 (T): -0.856 0.464 0.917 -0.745 0.132 -0.153 RESID 83 (D): -0.419 0.029 2.434 -1.234 -0.346 -0.291 RESID 85 (Y): 2.504 0.218 -0.438 -1.846 -1.109 -0.758 RESID 86 (G): 2.688 ----- 0.376 0.819 ----- 0.047 RESID 87 (R): 0.470 -0.263 0.542 0.904 -0.804 -0.275 RESID 88 (G): -0.761 ----- -1.282 0.489 ----- 0.455 RESID 89 (L): -1.491 0.671 -0.563 -1.154 1.762 -0.233 RESID 90 (A): -4.489 0.296 1.330 0.644 1.768 -0.192 RESID 91 (Y): 2.217 0.289 -0.590 -0.352 -1.203 0.328 RESID 92 (I): -2.368 0.326 -1.590 -1.806 -0.395 -0.815 RESID 93 (Y): -0.979 0.055 -0.714 0.413 1.116 0.128 RESID 94 (A): -0.904 0.401 -1.376 -0.950 1.785 -0.014 RESID 95 (D): 2.871 0.108 -0.157 1.033 -0.857 0.539 RESID 96 (G): 0.630 ----- -0.316 0.220 ----- 0.997 RESID 97 (K): -0.251 0.007 0.086 -0.292 -0.983 0.046 RESID 98 (M): 1.855 -0.291 -0.028 -0.569 2.735 0.247 RESID 99 (V): -22.475 0.087 -0.491 -0.127 0.681 1.299 RESID 100 (N): -9.161 -0.179 -3.000 0.360 -2.667 1.963 RESID 101 (E): -7.689 -0.311 -1.942 0.315 0.927 -2.007 RESID 102 (A): 0.009 -0.039 -0.380 0.151 -0.458 -0.147 RESID 103 (L): -2.478 -0.168 -0.091 0.115 3.993 -0.141 RESID 104 (V): -2.989 -0.161 0.971 -1.149 0.596 -0.969 RESID 105 (R): 2.290 -0.189 -1.730 -1.620 -1.615 0.608 RESID 106 (Q): -3.596 0.021 -0.054 -1.182 -0.684 -0.327 RESID 107 (G): 0.552 ----- -2.290 0.162 ----- 0.206 RESID 108 (L): -3.164 -0.195 -2.889 -0.954 1.214 -0.522 RESID 109 (A): -4.622 -0.150 -0.612 -0.680 3.092 -0.238 RESID 110 (K): -4.652 0.191 0.472 -0.922 -1.763 -0.079 RESID 111 (V): -2.572 0.345 0.532 -1.095 -1.179 -0.095 RESID 112 (A): 0.373 -0.509 -2.422 0.453 3.073 -0.459 RESID 114 (V): -3.642 -0.438 -0.845 -0.577 -1.767 -0.398 RESID 115 (Y): 0.813 0.438 1.827 -1.302 -1.290 0.294 RESID 116 (K): -2.725 -0.477 -0.278 1.828 -0.165 0.472 RESID 117 (P): ----- 0.170 -0.325 1.198 0.819 ----- RESID 118 (N): 8.934 0.556 0.571 -2.789 -1.469 1.014 RESID 119 (N): -3.032 0.119 0.889 -1.972 -1.747 -1.479 RESID 120 (T): 6.174 -0.233 1.015 2.538 -2.204 1.264 RESID 121 (H): -3.760 0.643 -0.243 -1.096 -0.386 -0.913 RESID 122 (E): -1.870 -0.289 -0.972 0.591 0.258 -0.655 RESID 123 (Q): -0.521 -0.126 0.070 1.081 -1.095 0.455 RESID 124 (L): 0.512 0.026 0.734 0.880 0.799 0.104 RESID 125 (L): 0.715 0.092 0.106 1.222 -0.394 0.127 RESID 126 (R): -0.470 0.120 1.212 0.693 -0.620 0.628 RESID 127 (K): 2.765 0.132 0.813 1.006 -0.300 0.250 RESID 128 (S): 2.974 0.152 -0.951 1.307 -0.494 0.087 RESID 129 (E): 1.988 -0.235 -0.936 0.013 1.157 0.340 RESID 130 (A): -2.487 0.026 1.212 -0.078 -0.268 -0.481 RESID 131 (Q): -0.157 -0.019 -0.935 0.305 -0.427 -0.240 RESID 132 (A): 1.024 -0.140 0.013 0.610 -0.131 0.414 RESID 133 (K): 0.089 -0.035 2.182 0.730 0.139 0.408 RESID 134 (K): 5.120 -0.139 0.393 0.784 -0.159 0.227 RESID 135 (E): -0.997 -0.337 -0.953 0.289 -0.380 0.136 RESID 136 (K): 0.083 -0.460 -1.059 -0.057 -0.646 0.128 RESID 137 (L): -0.387 -0.031 -0.013 -0.107 1.416 -0.060 RESID 138 (N): 0.026 -0.640 -1.087 0.590 0.601 0.126 RESID 139 (I): 11.549 -0.696 0.603 3.151 -0.377 1.215 RESID 140 (W): -0.466 0.266 -0.201 -1.205 0.138 0.034 RESID 141 (S): -0.726 -0.265 1.030 1.059 1.266 0.218 RESID 142 (E): -6.883 0.134 0.179 -0.214 0.699 -0.638 RESID 143 (D): -3.996 -0.095 -0.773 1.073 -1.085 0.190 RESID 144 (N): 0.253 0.078 0.107 -0.580 0.057 -0.189 RESID 145 (A): 3.130 0.280 1.043 0.001 1.960 -0.335 RESID 146 (D): 1.504 0.025 -0.864 -0.553 -0.475 -0.190 RESID 147 (S): 0.880 0.005 0.223 -1.211 0.308 -0.429 RESID 148 (G): 2.924 ----- -0.307 0.427 ----- 0.302 DATA CS_STAT_INFO N RMS: 4.063 ppm Count: 124 Average Difference: 0.336 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 140 Average Difference: 0.002 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 130 Average Difference: 0.009 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 131 Average Difference: -0.120 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 120 Average Difference: -0.067 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 124 Average Difference: -0.099 +/- 0.592 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 117.979 2.321 RESID 2 (T): HA 4.430 4.430 4.664 -0.234 RESID 2 (T): C 174.400 174.400 173.596 0.804 RESID 2 (T): CA 62.100 62.100 62.396 -0.296 RESID 2 (T): CB 69.900 69.900 69.561 0.339 RESID 2 (T): H 8.320 8.320 8.319 0.001 RESID 3 (S): N 118.700 118.700 120.146 -1.446 RESID 3 (S): HA 5.000 5.000 4.767 0.233 RESID 3 (S): CA 58.400 58.400 57.581 0.819 RESID 3 (S): CB 68.800 68.800 64.907 3.893 RESID 3 (S): H 8.520 8.520 8.506 0.014 RESID 4 (T): HA 4.380 4.380 4.532 -0.152 RESID 4 (T): C 174.400 174.400 173.258 1.142 RESID 4 (T): CA 62.000 62.000 62.538 -0.539 RESID 4 (T): CB 69.700 69.700 68.600 1.100 RESID 5 (K): N 124.000 124.000 124.073 -0.073 RESID 5 (K): HA 4.370 4.370 4.474 -0.104 RESID 5 (K): C 176.100 176.100 174.417 1.683 RESID 5 (K): CA 56.500 56.500 56.309 0.190 RESID 5 (K): CB 32.900 32.900 34.501 -1.601 RESID 5 (K): H 8.320 8.320 8.109 0.211 RESID 6 (K): N 122.500 122.500 121.232 1.268 RESID 6 (K): HA 4.400 4.400 4.636 -0.236 RESID 6 (K): C 176.200 176.200 175.496 0.704 RESID 6 (K): CA 55.900 55.900 55.236 0.664 RESID 6 (K): CB 33.600 33.600 34.285 -0.685 RESID 6 (K): H 8.220 8.220 8.026 0.194 RESID 7 (L): N 122.200 122.200 116.879 5.321 RESID 7 (L): HA 4.550 4.550 4.857 -0.307 RESID 7 (L): C 176.600 176.600 176.445 0.155 RESID 7 (L): CA 54.800 54.800 54.156 0.644 RESID 7 (L): CB 41.500 41.500 43.980 -2.481 RESID 7 (L): H 8.340 8.340 8.283 0.057 RESID 8 (H): N 119.200 119.200 112.650 6.550 RESID 8 (H): HA 4.990 4.990 4.956 0.034 RESID 8 (H): C 173.700 173.700 173.875 -0.175 RESID 8 (H): CA 55.300 55.300 55.315 -0.015 RESID 8 (H): CB 32.200 32.200 32.277 -0.077 RESID 8 (H): H 8.860 8.860 8.806 0.054 RESID 9 (K): N 124.000 124.000 123.816 0.184 RESID 9 (K): HA 4.840 4.840 4.640 0.200 RESID 9 (K): C 176.400 176.400 175.755 0.645 RESID 9 (K): CA 55.700 55.700 55.695 0.005 RESID 9 (K): CB 34.700 34.700 33.775 0.925 RESID 9 (K): H 8.480 8.480 8.660 -0.180 RESID 10 (E): N 123.100 123.100 123.496 -0.396 RESID 10 (E): HA 5.060 5.060 5.062 -0.002 RESID 10 (E): C 173.200 173.200 174.377 -1.177 RESID 10 (E): CA 53.400 53.400 53.012 0.388 RESID 10 (E): CB 33.000 33.000 32.192 0.808 RESID 10 (E): H 9.390 9.390 8.925 0.465 RESID 11 (P): HA 4.900 4.900 5.046 -0.146 RESID 11 (P): C 175.400 175.400 175.557 -0.157 RESID 11 (P): CA 63.100 63.100 62.584 0.516 RESID 11 (P): CB 33.000 33.000 32.594 0.405 RESID 12 (A): N 119.700 119.700 123.791 -4.091 RESID 12 (A): HA 4.990 4.990 5.146 -0.156 RESID 12 (A): C 175.400 175.400 175.525 -0.125 RESID 12 (A): CA 51.600 51.600 50.956 0.644 RESID 12 (A): CB 24.600 24.600 23.233 1.367 RESID 12 (A): H 8.070 8.070 8.876 -0.806 RESID 13 (T): N 109.100 109.100 114.257 -5.157 RESID 13 (T): HA 4.700 4.700 4.734 -0.034 RESID 13 (T): C 174.000 174.000 172.882 1.118 RESID 13 (T): CA 60.700 60.700 61.426 -0.726 RESID 13 (T): CB 71.600 71.600 72.658 -1.058 RESID 13 (T): H 8.090 8.090 8.493 -0.403 RESID 14 (L): N 125.200 125.200 126.831 -1.631 RESID 14 (L): HA 4.140 4.140 4.311 -0.171 RESID 14 (L): C 176.700 176.700 175.636 1.064 RESID 14 (L): CA 56.800 56.800 55.450 1.350 RESID 14 (L): CB 42.900 42.900 43.036 -0.136 RESID 14 (L): H 9.150 9.150 8.890 0.260 RESID 15 (I): N 125.200 125.200 125.312 -0.112 RESID 15 (I): HA 4.220 4.220 4.102 0.118 RESID 15 (I): C 175.900 175.900 176.022 -0.122 RESID 15 (I): CA 64.300 64.300 62.617 1.683 RESID 15 (I): CB 38.700 38.700 39.017 -0.317 RESID 15 (I): H 8.460 8.460 8.693 -0.233 RESID 16 (K): N 114.100 114.100 117.220 -3.120 RESID 16 (K): HA 4.460 4.460 4.632 -0.172 RESID 16 (K): C 174.000 174.000 174.208 -0.208 RESID 16 (K): CA 56.600 56.600 55.168 1.432 RESID 16 (K): CB 35.300 35.300 36.590 -1.290 RESID 16 (K): H 8.050 8.050 8.148 -0.098 RESID 17 (A): N 129.100 129.100 126.230 2.870 RESID 17 (A): HA 4.480 4.480 4.610 -0.130 RESID 17 (A): C 175.700 175.700 177.637 -1.937 RESID 17 (A): CA 52.300 52.300 51.653 0.647 RESID 17 (A): CB 18.200 18.200 18.601 -0.400 RESID 17 (A): H 9.470 9.470 8.647 0.823 RESID 18 (I): N 123.500 123.500 124.881 -1.381 RESID 18 (I): HA 4.110 4.110 3.752 0.358 RESID 18 (I): C 175.100 175.100 176.471 -1.371 RESID 18 (I): CA 63.200 63.200 63.936 -0.736 RESID 18 (I): CB 37.800 37.800 38.522 -0.722 RESID 18 (I): H 8.070 8.070 8.234 -0.164 RESID 19 (D): N 120.500 120.500 115.072 5.428 RESID 19 (D): HA 4.730 4.730 4.796 -0.066 RESID 19 (D): C 176.800 176.800 177.372 -0.572 RESID 19 (D): CA 53.400 53.400 53.550 -0.150 RESID 19 (D): CB 40.100 40.100 42.841 -2.741 RESID 19 (D): H 8.290 8.290 7.971 0.319 RESID 20 (G): N 103.500 103.500 107.624 -4.124 RESID 20 (G): C 173.300 173.300 175.096 -1.796 RESID 20 (G): CA 47.700 47.700 47.253 0.447 RESID 20 (G): H 8.460 8.460 8.581 -0.121 RESID 21 (D): N 111.200 111.200 118.262 -7.062 RESID 21 (D): HA 4.850 4.850 4.609 0.241 RESID 21 (D): C 175.300 175.300 175.652 -0.352 RESID 21 (D): CA 52.100 52.100 54.815 -2.715 RESID 21 (D): CB 40.600 40.600 40.886 -0.286 RESID 21 (D): H 7.640 7.640 8.278 -0.638 RESID 22 (T): N 113.200 113.200 115.059 -1.859 RESID 22 (T): HA 5.700 5.700 5.426 0.274 RESID 22 (T): C 174.000 174.000 173.180 0.820 RESID 22 (T): CA 61.000 61.000 60.909 0.091 RESID 22 (T): CB 71.800 71.800 71.159 0.641 RESID 22 (T): H 7.610 7.610 7.461 0.149 RESID 23 (V): N 118.000 118.000 120.817 -2.817 RESID 23 (V): HA 4.620 4.620 4.758 -0.138 RESID 23 (V): C 172.100 172.100 173.239 -1.139 RESID 23 (V): CA 60.100 60.100 59.526 0.574 RESID 23 (V): CB 36.200 36.200 35.295 0.905 RESID 23 (V): H 8.910 8.910 9.302 -0.392 RESID 24 (K): N 127.000 127.000 122.798 4.202 RESID 24 (K): HA 5.440 5.440 5.247 0.193 RESID 24 (K): C 175.200 175.200 174.915 0.285 RESID 24 (K): CA 55.600 55.600 55.127 0.473 RESID 24 (K): CB 34.400 34.400 34.399 0.001 RESID 24 (K): H 9.470 9.470 8.873 0.597 RESID 25 (L): N 127.000 127.000 122.828 4.172 RESID 25 (L): HA 5.210 5.210 4.942 0.268 RESID 25 (L): C 174.500 174.500 174.707 -0.207 RESID 25 (L): CA 53.100 53.100 52.849 0.251 RESID 25 (L): CB 45.500 45.500 45.032 0.468 RESID 25 (L): H 9.380 9.380 9.272 0.108 RESID 26 (M): N 122.000 122.000 119.785 2.215 RESID 26 (M): HA 4.880 4.880 4.965 -0.085 RESID 26 (M): C 175.100 175.100 174.244 0.856 RESID 26 (M): CA 54.700 54.700 54.952 -0.251 RESID 26 (M): CB 31.400 31.400 33.854 -2.454 RESID 26 (M): H 9.530 9.530 9.036 0.494 RESID 27 (Y): N 129.600 129.600 129.481 0.119 RESID 27 (Y): HA 5.050 5.050 4.891 0.159 RESID 27 (Y): C 173.900 173.900 174.904 -1.004 RESID 27 (Y): CA 57.000 57.000 55.931 1.069 RESID 27 (Y): CB 41.700 41.700 39.351 2.349 RESID 27 (Y): H 9.040 9.040 9.432 -0.392 RESID 28 (K): N 127.600 127.600 127.578 0.022 RESID 28 (K): HA 3.590 3.590 3.754 -0.164 RESID 28 (K): C 176.900 176.900 176.095 0.805 RESID 28 (K): CA 57.100 57.100 56.853 0.247 RESID 28 (K): CB 29.700 29.700 30.332 -0.632 RESID 28 (K): H 9.310 9.310 9.162 0.148 RESID 29 (G): N 102.400 102.400 103.378 -0.978 RESID 29 (G): C 173.600 173.600 173.667 -0.067 RESID 29 (G): CA 45.600 45.600 45.120 0.480 RESID 29 (G): H 8.450 8.450 8.316 0.134 RESID 30 (Q): N 119.300 119.300 119.971 -0.671 RESID 30 (Q): HA 5.030 5.030 4.883 0.147 RESID 30 (Q): C 173.200 173.200 173.491 -0.291 RESID 30 (Q): CA 52.200 52.200 51.983 0.217 RESID 30 (Q): CB 31.200 31.200 29.299 1.901 RESID 30 (Q): H 7.820 7.820 7.801 0.019 RESID 31 (P): HA 4.880 4.880 4.861 0.019 RESID 31 (P): C 177.400 177.400 176.225 1.175 RESID 31 (P): CA 62.600 62.600 63.126 -0.526 RESID 31 (P): CB 31.900 31.900 31.990 -0.090 RESID 32 (M): N 125.700 125.700 125.292 0.408 RESID 32 (M): HA 4.670 4.670 4.957 -0.287 RESID 32 (M): C 174.600 174.600 175.250 -0.650 RESID 32 (M): CA 55.800 55.800 54.828 0.972 RESID 32 (M): CB 37.200 37.200 38.163 -0.963 RESID 32 (M): H 9.570 9.570 9.319 0.251 RESID 33 (T): N 123.600 123.600 120.529 3.071 RESID 33 (T): HA 4.510 4.510 4.997 -0.487 RESID 33 (T): C 173.100 173.100 173.995 -0.895 RESID 33 (T): CA 64.300 64.300 63.263 1.037 RESID 33 (T): CB 68.800 68.800 69.573 -0.773 RESID 33 (T): H 8.990 8.990 8.699 0.291 RESID 34 (F): N 126.100 126.100 125.693 0.407 RESID 34 (F): HA 4.890 4.890 5.366 -0.476 RESID 34 (F): C 173.400 173.400 173.975 -0.575 RESID 34 (F): CA 57.300 57.300 56.516 0.784 RESID 34 (F): CB 41.900 41.900 43.343 -1.443 RESID 34 (F): H 9.610 9.610 9.548 0.062 RESID 35 (R): N 124.200 124.200 122.115 2.085 RESID 35 (R): HA 5.080 5.080 5.393 -0.313 RESID 35 (R): C 174.600 174.600 175.529 -0.929 RESID 35 (R): CA 52.100 52.100 53.979 -1.879 RESID 35 (R): CB 33.600 33.600 34.306 -0.706 RESID 35 (R): H 9.640 9.640 9.182 0.458 RESID 38 (L): HA 4.330 4.330 4.345 -0.015 RESID 38 (L): C 175.200 175.200 176.571 -1.371 RESID 38 (L): CA 56.600 56.600 54.965 1.635 RESID 38 (L): CB 40.100 40.100 41.092 -0.992 RESID 39 (V): N 104.500 104.500 114.393 -9.893 RESID 39 (V): HA 5.580 5.580 5.033 0.547 RESID 39 (V): C 175.600 175.600 174.131 1.469 RESID 39 (V): CA 57.800 57.800 58.947 -1.147 RESID 39 (V): CB 36.400 36.400 35.845 0.555 RESID 39 (V): H 6.920 6.920 7.654 -0.734 RESID 40 (D): N 121.500 121.500 121.089 0.411 RESID 40 (D): HA 5.260 5.260 5.304 -0.044 RESID 40 (D): C 174.600 174.600 175.758 -1.158 RESID 40 (D): CA 54.100 54.100 53.050 1.050 RESID 40 (D): CB 44.100 44.100 43.740 0.360 RESID 40 (D): H 8.880 8.880 9.059 -0.179 RESID 41 (T): N 118.700 118.700 116.648 2.052 RESID 41 (T): HA 5.020 5.020 5.079 -0.059 RESID 41 (T): CA 58.300 58.300 58.427 -0.127 RESID 41 (T): CB 68.900 68.900 69.509 -0.609 RESID 41 (T): H 8.520 8.520 9.410 -0.890 RESID 42 (P): HA 4.440 4.440 4.607 -0.167 RESID 42 (P): CA 62.200 62.200 62.468 -0.268 RESID 42 (P): CB 32.300 32.300 30.167 2.133 RESID 50 (G): C 179.800 179.800 173.401 6.399 RESID 51 (V): N 119.200 119.200 121.161 -1.961 RESID 51 (V): HA 4.160 4.160 4.354 -0.194 RESID 51 (V): C 178.600 178.600 174.982 3.618 RESID 51 (V): CA 63.500 63.500 60.962 2.538 RESID 51 (V): H 7.820 7.820 7.711 0.109 RESID 54 (Y): C 176.300 176.300 173.715 2.585 RESID 55 (G): N 108.900 108.900 109.168 -0.268 RESID 55 (G): C 174.300 174.300 171.709 2.591 RESID 55 (G): CA 48.400 48.400 44.410 3.990 RESID 55 (G): H 8.810 8.810 8.815 -0.005 RESID 57 (E): HA 4.010 4.010 3.773 0.236 RESID 57 (E): C 179.500 179.500 177.354 2.146 RESID 57 (E): CA 61.700 61.700 59.802 1.898 RESID 58 (A): N 125.000 125.000 121.462 3.538 RESID 58 (A): HA 4.170 4.170 4.111 0.059 RESID 58 (A): C 178.700 178.700 179.447 -0.747 RESID 58 (A): CA 55.800 55.800 55.675 0.125 RESID 58 (A): CB 18.200 18.200 18.441 -0.240 RESID 58 (A): H 8.940 8.940 8.288 0.652 RESID 59 (S): N 111.900 111.900 114.951 -3.051 RESID 59 (S): HA 3.740 3.740 4.250 -0.510 RESID 59 (S): C 177.100 177.100 176.501 0.599 RESID 59 (S): CA 62.000 62.000 61.035 0.965 RESID 59 (S): CB 62.900 62.900 62.371 0.529 RESID 59 (S): H 8.340 8.340 8.312 0.028 RESID 60 (A): N 122.900 122.900 123.815 -0.915 RESID 60 (A): HA 4.070 4.070 4.089 -0.019 RESID 60 (A): C 179.100 179.100 179.553 -0.453 RESID 60 (A): CA 55.100 55.100 54.802 0.298 RESID 60 (A): CB 18.200 18.200 18.087 0.114 RESID 60 (A): H 8.440 8.440 7.480 0.960 RESID 61 (F): N 121.700 121.700 118.911 2.789 RESID 61 (F): HA 4.050 4.050 4.228 -0.178 RESID 61 (F): C 178.100 178.100 177.423 0.677 RESID 61 (F): CA 61.800 61.800 60.585 1.215 RESID 61 (F): CB 39.800 39.800 39.149 0.651 RESID 61 (F): H 8.190 8.190 8.755 -0.565 RESID 62 (T): N 120.200 120.200 116.440 3.760 RESID 62 (T): HA 3.560 3.560 3.654 -0.094 RESID 62 (T): C 175.300 175.300 176.210 -0.910 RESID 62 (T): CA 67.600 67.600 67.002 0.598 RESID 62 (T): CB 68.400 68.400 68.686 -0.286 RESID 62 (T): H 8.540 8.540 8.401 0.139 RESID 63 (K): N 120.000 120.000 121.559 -1.559 RESID 63 (K): HA 3.560 3.560 3.850 -0.290 RESID 63 (K): C 176.800 176.800 178.564 -1.764 RESID 63 (K): CA 60.400 60.400 59.690 0.710 RESID 63 (K): CB 33.300 33.300 32.513 0.787 RESID 63 (K): H 7.910 7.910 8.149 -0.239 RESID 64 (K): N 117.200 117.200 118.918 -1.718 RESID 64 (K): HA 3.940 3.940 4.038 -0.098 RESID 64 (K): C 178.700 178.700 179.142 -0.442 RESID 64 (K): CA 59.200 59.200 59.158 0.042 RESID 64 (K): CB 31.900 31.900 32.229 -0.329 RESID 64 (K): H 8.000 8.000 8.097 -0.097 RESID 65 (M): N 116.200 116.200 116.072 0.128 RESID 65 (M): HA 3.890 3.890 4.235 -0.345 RESID 65 (M): C 179.200 179.200 178.391 0.809 RESID 65 (M): CA 59.800 59.800 58.592 1.208 RESID 65 (M): CB 32.200 32.200 32.753 -0.553 RESID 65 (M): H 7.680 7.680 7.500 0.180 RESID 66 (V): N 107.700 107.700 114.456 -6.756 RESID 66 (V): HA 4.150 4.150 3.788 0.362 RESID 66 (V): C 177.500 177.500 177.342 0.158 RESID 66 (V): CA 64.300 64.300 64.771 -0.471 RESID 66 (V): CB 31.100 31.100 31.803 -0.703 RESID 66 (V): H 8.220 8.220 7.692 0.528 RESID 67 (E): N 121.000 121.000 117.801 3.199 RESID 67 (E): HA 3.960 3.960 4.147 -0.187 RESID 67 (E): C 178.000 178.000 177.497 0.503 RESID 67 (E): CA 59.200 59.200 58.534 0.666 RESID 67 (E): CB 29.100 29.100 29.886 -0.785 RESID 67 (E): H 8.750 8.750 8.162 0.588 RESID 68 (N): N 113.400 113.400 115.581 -2.181 RESID 68 (N): HA 4.660 4.660 4.680 -0.020 RESID 68 (N): C 174.600 174.600 174.817 -0.217 RESID 68 (N): CA 53.400 53.400 53.903 -0.502 RESID 68 (N): CB 38.900 38.900 39.295 -0.395 RESID 68 (N): H 7.400 7.400 7.632 -0.232 RESID 69 (A): N 121.100 121.100 122.151 -1.051 RESID 69 (A): HA 4.490 4.490 4.237 0.253 RESID 69 (A): C 177.800 177.800 177.125 0.675 RESID 69 (A): CA 51.400 51.400 52.344 -0.944 RESID 69 (A): CB 19.200 19.200 19.410 -0.210 RESID 69 (A): H 6.680 6.680 7.231 -0.551 RESID 70 (K): N 125.700 125.700 123.062 2.638 RESID 70 (K): HA 4.370 4.370 4.282 0.088 RESID 70 (K): C 177.800 177.800 177.344 0.456 RESID 70 (K): CA 57.800 57.800 57.081 0.719 RESID 70 (K): CB 32.000 32.000 33.204 -1.204 RESID 70 (K): H 10.130 10.130 9.269 0.861 RESID 71 (K): N 121.300 121.300 119.092 2.208 RESID 71 (K): HA 4.660 4.660 4.602 0.058 RESID 71 (K): C 174.600 174.600 175.073 -0.473 RESID 71 (K): CA 55.500 55.500 55.454 0.046 RESID 71 (K): CB 35.400 35.400 33.084 2.316 RESID 71 (K): H 8.920 8.920 7.579 1.341 RESID 72 (I): N 128.900 128.900 126.922 1.978 RESID 72 (I): HA 5.240 5.240 4.745 0.495 RESID 72 (I): C 175.300 175.300 175.247 0.053 RESID 72 (I): CA 58.700 58.700 60.768 -2.068 RESID 72 (I): CB 38.100 38.100 39.393 -1.293 RESID 72 (I): H 8.960 8.960 8.126 0.834 RESID 73 (E): N 123.100 123.100 125.961 -2.861 RESID 73 (E): HA 5.240 5.240 5.516 -0.276 RESID 73 (E): C 174.900 174.900 175.572 -0.672 RESID 73 (E): CA 53.600 53.600 54.376 -0.776 RESID 73 (E): CB 36.200 36.200 33.343 2.857 RESID 73 (E): H 8.810 8.810 9.197 -0.387 RESID 74 (V): N 117.300 117.300 119.128 -1.828 RESID 74 (V): HA 4.550 4.550 4.724 -0.174 RESID 74 (V): C 174.000 174.000 174.332 -0.332 RESID 74 (V): CA 59.500 59.500 60.017 -0.517 RESID 74 (V): CB 34.200 34.200 33.210 0.990 RESID 74 (V): H 9.510 9.510 9.069 0.441 RESID 75 (E): N 126.900 126.900 128.205 -1.305 RESID 75 (E): HA 5.160 5.160 5.127 0.033 RESID 75 (E): C 175.600 175.600 175.522 0.078 RESID 75 (E): CA 54.500 54.500 54.004 0.496 RESID 75 (E): CB 35.900 35.900 32.197 3.703 RESID 75 (E): H 8.860 8.860 9.127 -0.267 RESID 76 (F): N 126.400 126.400 127.257 -0.857 RESID 76 (F): HA 4.740 4.740 4.918 -0.178 RESID 76 (F): C 175.600 175.600 175.827 -0.227 RESID 76 (F): CA 59.500 59.500 58.649 0.851 RESID 76 (F): CB 39.700 39.700 39.824 -0.124 RESID 76 (F): H 8.770 8.770 8.603 0.167 RESID 77 (D): N 123.000 123.000 124.729 -1.729 RESID 77 (D): HA 5.310 5.310 4.896 0.414 RESID 77 (D): C 177.600 177.600 177.320 0.280 RESID 77 (D): CA 51.800 51.800 54.261 -2.461 RESID 77 (D): CB 42.900 42.900 42.820 0.080 RESID 77 (D): H 9.310 9.310 8.947 0.363 RESID 78 (K): N 119.100 119.100 120.012 -0.912 RESID 78 (K): HA 4.240 4.240 4.511 -0.271 RESID 78 (K): C 177.100 177.100 176.245 0.855 RESID 78 (K): CA 57.700 57.700 56.560 1.140 RESID 78 (K): CB 33.400 33.400 32.205 1.195 RESID 78 (K): H 10.360 10.360 8.689 1.671 RESID 79 (G): N 111.100 111.100 109.766 1.334 RESID 79 (G): C 173.600 173.600 173.962 -0.362 RESID 79 (G): CA 44.500 44.500 44.814 -0.314 RESID 79 (G): H 8.680 8.680 7.745 0.935 RESID 80 (Q): N 124.800 124.800 120.915 3.885 RESID 80 (Q): HA 4.140 4.140 4.428 -0.288 RESID 80 (Q): C 176.900 176.900 175.455 1.445 RESID 80 (Q): CA 57.200 57.200 55.954 1.246 RESID 80 (Q): CB 29.200 29.200 29.864 -0.664 RESID 80 (Q): H 8.800 8.800 8.848 -0.048 RESID 81 (R): N 120.700 120.700 122.371 -1.671 RESID 81 (R): HA 4.620 4.620 4.380 0.240 RESID 81 (R): C 176.200 176.200 175.218 0.982 RESID 81 (R): CA 57.500 57.500 58.269 -0.769 RESID 81 (R): CB 32.000 32.000 31.119 0.881 RESID 81 (R): H 8.640 8.640 8.816 -0.176 RESID 82 (T): N 107.900 107.900 107.701 0.199 RESID 82 (T): HA 5.540 5.540 4.870 0.670 RESID 82 (T): C 174.600 174.600 173.736 0.864 RESID 82 (T): CA 58.400 58.400 59.876 -1.476 RESID 82 (T): CB 72.500 72.500 71.460 1.040 RESID 82 (T): H 7.300 7.300 7.410 -0.110 RESID 83 (D): N 121.300 121.300 121.383 -0.083 RESID 83 (D): HA 4.660 4.660 4.568 0.092 RESID 83 (D): C 179.000 179.000 178.004 0.996 RESID 83 (D): CA 51.700 51.700 53.538 -1.837 RESID 83 (D): CB 42.100 42.100 42.756 -0.656 RESID 83 (D): H 8.590 8.590 8.871 -0.281 RESID 85 (Y): N 119.300 119.300 117.072 2.228 RESID 85 (Y): HA 4.600 4.600 4.542 0.058 RESID 85 (Y): C 176.100 176.100 175.620 0.480 RESID 85 (Y): CA 57.100 57.100 57.512 -0.412 RESID 85 (Y): CB 37.900 37.900 38.197 -0.297 RESID 85 (Y): H 7.650 7.650 8.458 -0.808 RESID 86 (G): N 108.500 108.500 108.021 0.479 RESID 86 (G): C 174.400 174.400 173.547 0.853 RESID 86 (G): CA 45.400 45.400 45.154 0.246 RESID 86 (G): H 8.120 8.120 7.927 0.193 RESID 87 (R): N 121.600 121.600 119.798 1.802 RESID 87 (R): HA 4.430 4.430 4.717 -0.287 RESID 87 (R): C 177.000 177.000 176.282 0.718 RESID 87 (R): CA 55.300 55.300 54.645 0.655 RESID 87 (R): CB 30.000 30.000 31.835 -1.835 RESID 87 (R): H 8.600 8.600 7.420 1.180 RESID 88 (G): N 108.000 108.000 110.306 -2.306 RESID 88 (G): C 171.800 171.800 172.380 -0.580 RESID 88 (G): CA 44.800 44.800 44.503 0.297 RESID 88 (G): H 8.780 8.780 8.534 0.246 RESID 89 (L): N 125.100 125.100 125.857 -0.757 RESID 89 (L): HA 5.190 5.190 5.185 0.005 RESID 89 (L): C 174.800 174.800 175.346 -0.546 RESID 89 (L): CA 52.800 52.800 53.724 -0.924 RESID 89 (L): CB 42.900 42.900 42.062 0.838 RESID 89 (L): H 8.220 8.220 8.664 -0.444 RESID 90 (A): N 119.900 119.900 124.841 -4.941 RESID 90 (A): HA 4.790 4.790 4.607 0.183 RESID 90 (A): C 177.000 177.000 175.182 1.818 RESID 90 (A): CA 50.800 50.800 50.523 0.277 RESID 90 (A): CB 23.700 23.700 22.349 1.351 RESID 90 (A): H 7.400 7.400 7.746 -0.346 RESID 91 (Y): N 122.400 122.400 119.263 3.137 RESID 91 (Y): HA 4.650 4.650 4.752 -0.102 RESID 91 (Y): C 174.600 174.600 175.352 -0.752 RESID 91 (Y): CA 57.200 57.200 57.666 -0.466 RESID 91 (Y): CB 37.600 37.600 38.197 -0.598 RESID 91 (Y): H 9.000 9.000 8.692 0.308 RESID 92 (I): N 122.200 122.200 124.214 -2.014 RESID 92 (I): HA 4.950 4.950 4.596 0.354 RESID 92 (I): C 173.700 173.700 175.236 -1.536 RESID 92 (I): CA 58.700 58.700 60.690 -1.990 RESID 92 (I): CB 38.900 38.900 39.286 -0.386 RESID 92 (I): H 7.830 7.830 8.698 -0.868 RESID 93 (Y): N 126.200 126.200 126.454 -0.254 RESID 93 (Y): HA 5.080 5.080 4.952 0.128 RESID 93 (Y): C 173.900 173.900 174.384 -0.484 RESID 93 (Y): CA 56.500 56.500 56.072 0.428 RESID 93 (Y): CB 41.500 41.500 40.892 0.608 RESID 93 (Y): H 9.540 9.540 9.392 0.148 RESID 94 (A): N 125.700 125.700 125.965 -0.265 RESID 94 (A): HA 4.960 4.960 4.503 0.457 RESID 94 (A): C 175.700 175.700 176.912 -1.212 RESID 94 (A): CA 49.700 49.700 50.651 -0.951 RESID 94 (A): CB 20.900 20.900 19.358 1.542 RESID 94 (A): H 9.230 9.230 9.272 -0.042 RESID 95 (D): N 127.600 127.600 125.294 2.306 RESID 95 (D): HA 4.430 4.430 4.387 0.043 RESID 95 (D): C 176.100 176.100 175.950 0.150 RESID 95 (D): CA 56.500 56.500 55.731 0.769 RESID 95 (D): CB 39.500 39.500 40.278 -0.778 RESID 95 (D): H 9.720 9.720 8.952 0.768 RESID 96 (G): N 103.000 103.000 102.372 0.628 RESID 96 (G): C 173.800 173.800 174.105 -0.305 RESID 96 (G): CA 45.400 45.400 45.204 0.196 RESID 96 (G): H 9.420 9.420 8.404 1.016 RESID 97 (K): N 121.400 121.400 122.980 -1.580 RESID 97 (K): HA 4.670 4.670 4.528 0.142 RESID 97 (K): C 176.000 176.000 175.575 0.425 RESID 97 (K): CA 54.200 54.200 54.811 -0.611 RESID 97 (K): CB 33.100 33.100 32.892 0.207 RESID 97 (K): H 7.870 7.870 8.029 -0.159 RESID 98 (M): N 127.000 127.000 126.789 0.211 RESID 98 (M): HA 3.780 3.780 4.007 -0.227 RESID 98 (M): C 177.700 177.700 176.355 1.345 RESID 98 (M): CA 56.100 56.100 56.062 0.038 RESID 98 (M): CB 34.700 34.700 32.310 2.390 RESID 98 (M): H 9.280 9.280 9.103 0.177 RESID 99 (V): N 103.700 103.700 128.253 -24.553 RESID 99 (V): HA 3.730 3.730 3.496 0.234 RESID 99 (V): C 177.200 177.200 177.873 -0.673 RESID 99 (V): CA 66.100 66.100 65.835 0.265 RESID 99 (V): CB 32.400 32.400 30.999 1.401 RESID 99 (V): H 10.190 10.190 8.549 1.641 RESID 100 (N): N 108.600 108.600 117.187 -8.587 RESID 100 (N): HA 4.080 4.080 4.243 -0.163 RESID 100 (N): C 174.200 174.200 177.213 -3.013 RESID 100 (N): CA 57.200 57.200 56.952 0.248 RESID 100 (N): CB 34.700 34.700 38.404 -3.704 RESID 100 (N): H 9.670 9.670 7.607 2.063 RESID 101 (E): N 112.800 112.800 120.715 -7.915 RESID 101 (E): HA 3.660 3.660 4.055 -0.395 RESID 101 (E): C 176.100 176.100 178.135 -2.035 RESID 101 (E): CA 59.800 59.800 59.302 0.498 RESID 101 (E): CB 30.200 30.200 29.614 0.586 RESID 101 (E): H 6.150 6.150 7.368 -1.218 RESID 102 (A): N 122.600 122.600 122.678 -0.078 RESID 102 (A): HA 4.070 4.070 4.110 -0.040 RESID 102 (A): C 179.800 179.800 180.171 -0.371 RESID 102 (A): CA 55.300 55.300 55.299 0.001 RESID 102 (A): CB 17.900 17.900 18.168 -0.268 RESID 102 (A): H 7.810 7.810 8.162 -0.352 RESID 103 (L): N 116.100 116.100 118.622 -2.522 RESID 103 (L): HA 3.280 3.280 4.196 -0.916 RESID 103 (L): C 178.900 178.900 179.117 -0.217 RESID 103 (L): CA 57.800 57.800 58.248 -0.448 RESID 103 (L): CB 45.500 45.500 41.729 3.771 RESID 103 (L): H 8.070 8.070 8.377 -0.307 RESID 104 (V): N 116.600 116.600 119.044 -2.444 RESID 104 (V): HA 3.870 3.870 4.039 -0.169 RESID 104 (V): C 180.300 180.300 178.885 1.415 RESID 104 (V): CA 65.000 65.000 65.707 -0.707 RESID 104 (V): CB 32.000 32.000 31.777 0.223 RESID 104 (V): H 6.890 6.890 7.541 -0.651 RESID 105 (R): N 122.400 122.400 118.466 3.934 RESID 105 (R): HA 4.130 4.130 4.247 -0.117 RESID 105 (R): C 176.000 176.000 178.487 -2.487 RESID 105 (R): CA 57.000 57.000 58.977 -1.977 RESID 105 (R): CB 28.300 28.300 30.342 -2.042 RESID 105 (R): H 9.140 9.140 8.427 0.713 RESID 106 (Q): N 112.000 112.000 116.030 -4.030 RESID 106 (Q): HA 4.320 4.320 4.252 0.068 RESID 106 (Q): C 175.600 175.600 175.780 -0.180 RESID 106 (Q): CA 53.800 53.800 55.214 -1.414 RESID 106 (Q): CB 28.300 28.300 29.333 -1.033 RESID 106 (Q): H 7.120 7.120 8.162 -1.042 RESID 107 (G): N 107.100 107.100 106.344 0.756 RESID 107 (G): C 172.400 172.400 174.296 -1.896 RESID 107 (G): CA 46.300 46.300 46.091 0.209 RESID 107 (G): H 8.080 8.080 7.784 0.296 RESID 108 (L): N 115.100 115.100 119.118 -4.018 RESID 108 (L): HA 4.300 4.300 4.575 -0.275 RESID 108 (L): C 172.500 172.500 175.159 -2.659 RESID 108 (L): CA 53.300 53.300 54.744 -1.444 RESID 108 (L): CB 43.500 43.500 43.069 0.431 RESID 108 (L): H 7.810 7.810 8.759 -0.949 RESID 109 (A): N 112.900 112.900 119.108 -6.208 RESID 109 (A): HA 4.500 4.500 4.895 -0.395 RESID 109 (A): C 174.800 174.800 175.935 -1.135 RESID 109 (A): CA 49.900 49.900 50.323 -0.423 RESID 109 (A): CB 24.900 24.900 21.885 3.015 RESID 109 (A): H 6.950 6.950 7.547 -0.597 RESID 110 (K): N 117.700 117.700 120.576 -2.876 RESID 110 (K): HA 5.120 5.120 4.983 0.137 RESID 110 (K): C 175.800 175.800 175.550 0.250 RESID 110 (K): CA 53.800 53.800 54.551 -0.751 RESID 110 (K): CB 35.300 35.300 36.217 -0.916 RESID 110 (K): H 7.890 7.890 8.645 -0.755 RESID 111 (V): N 123.100 123.100 121.137 1.963 RESID 111 (V): HA 4.630 4.630 4.254 0.376 RESID 111 (V): C 176.500 176.500 174.956 1.544 RESID 111 (V): CA 63.100 63.100 62.234 0.866 RESID 111 (V): CB 30.600 30.600 32.840 -2.240 RESID 111 (V): H 9.180 9.180 9.075 0.105 RESID 112 (A): N 131.500 131.500 130.390 1.110 RESID 112 (A): HA 4.150 4.150 4.647 -0.497 RESID 112 (A): C 173.300 173.300 176.004 -2.704 RESID 112 (A): CA 51.300 51.300 50.441 0.859 RESID 112 (A): CB 23.900 23.900 21.333 2.567 RESID 112 (A): H 8.000 8.000 8.468 -0.468 RESID 114 (V): N 123.100 123.100 122.920 0.180 RESID 114 (V): HA 3.550 3.550 3.908 -0.358 RESID 114 (V): C 174.600 174.600 175.622 -1.022 RESID 114 (V): CA 62.000 62.000 62.542 -0.542 RESID 114 (V): CB 30.300 30.300 32.081 -1.782 RESID 114 (V): H 7.480 7.480 8.032 -0.552 RESID 115 (Y): N 130.100 130.100 128.738 1.362 RESID 115 (Y): HA 4.940 4.940 4.727 0.213 RESID 115 (Y): C 175.700 175.700 174.974 0.726 RESID 115 (Y): CA 54.900 54.900 56.293 -1.393 RESID 115 (Y): CB 38.200 38.200 38.055 0.145 RESID 115 (Y): H 8.970 8.970 8.814 0.156 RESID 116 (K): N 125.400 125.400 125.449 -0.049 RESID 116 (K): HA 3.940 3.940 4.408 -0.468 RESID 116 (K): C 175.100 175.100 175.947 -0.847 RESID 116 (K): CA 56.400 56.400 55.917 0.483 RESID 116 (K): CB 31.600 31.600 32.137 -0.537 RESID 116 (K): H 8.770 8.770 8.727 0.043 RESID 117 (P): HA 4.620 4.620 4.597 0.023 RESID 117 (P): C 175.600 175.600 176.353 -0.753 RESID 117 (P): CA 64.100 64.100 63.207 0.893 RESID 117 (P): CB 32.600 32.600 32.223 0.377 RESID 118 (N): N 128.800 128.800 121.469 7.331 RESID 118 (N): HA 5.310 5.310 4.830 0.480 RESID 118 (N): C 174.500 174.500 174.282 0.218 RESID 118 (N): CA 51.600 51.600 54.143 -2.543 RESID 118 (N): CB 36.200 36.200 37.251 -1.051 RESID 118 (N): H 8.710 8.710 8.067 0.643 RESID 119 (N): N 117.600 117.600 117.386 0.214 RESID 119 (N): HA 5.020 5.020 5.064 -0.044 RESID 119 (N): C 177.500 177.500 176.214 1.286 RESID 119 (N): CA 51.900 51.900 52.932 -1.032 RESID 119 (N): CB 39.100 39.100 39.046 0.054 RESID 119 (N): H 8.120 8.120 8.372 -0.252 RESID 120 (T): N 124.400 124.400 119.410 4.990 RESID 120 (T): HA 3.850 3.850 4.053 -0.203 RESID 120 (T): C 176.400 176.400 175.323 1.077 RESID 120 (T): CA 69.100 69.100 66.549 2.551 RESID 120 (T): CB 66.800 66.800 68.696 -1.896 RESID 120 (T): H 10.730 10.730 9.108 1.622 RESID 121 (H): N 113.400 113.400 116.494 -3.094 RESID 121 (H): HA 5.420 5.420 4.715 0.705 RESID 121 (H): C 174.800 174.800 175.075 -0.275 RESID 121 (H): CA 53.900 53.900 55.591 -1.691 RESID 121 (H): CB 29.400 29.400 29.961 -0.561 RESID 121 (H): H 6.860 6.860 7.951 -1.091 RESID 122 (E): N 120.200 120.200 122.578 -2.378 RESID 122 (E): HA 3.700 3.700 4.036 -0.336 RESID 122 (E): C 177.200 177.200 178.095 -0.895 RESID 122 (E): CA 61.200 61.200 60.927 0.273 RESID 122 (E): CB 29.900 29.900 29.427 0.473 RESID 122 (E): H 7.540 7.540 8.041 -0.501 RESID 123 (Q): N 117.200 117.200 118.235 -1.035 RESID 123 (Q): HA 3.970 3.970 4.045 -0.075 RESID 123 (Q): C 178.600 178.600 178.622 -0.022 RESID 123 (Q): CA 59.500 59.500 58.651 0.849 RESID 123 (Q): CB 27.100 27.100 28.172 -1.072 RESID 123 (Q): H 8.920 8.920 7.934 0.986 RESID 124 (L): N 122.000 122.000 120.843 1.157 RESID 124 (L): HA 4.090 4.090 4.124 -0.034 RESID 124 (L): C 179.100 179.100 178.866 0.234 RESID 124 (L): CA 58.600 58.600 57.662 0.938 RESID 124 (L): CB 42.000 42.000 41.253 0.747 RESID 124 (L): H 7.940 7.940 7.737 0.203 RESID 125 (L): N 118.900 118.900 119.458 -0.558 RESID 125 (L): HA 4.000 4.000 3.932 0.068 RESID 125 (L): C 179.200 179.200 179.140 0.060 RESID 125 (L): CA 58.900 58.900 58.046 0.854 RESID 125 (L): CB 41.100 41.100 41.361 -0.261 RESID 125 (L): H 8.030 8.030 8.221 -0.191 RESID 126 (R): N 118.800 118.800 119.421 -0.621 RESID 126 (R): HA 4.030 4.030 3.915 0.115 RESID 126 (R): C 179.700 179.700 178.607 1.093 RESID 126 (R): CA 60.600 60.600 60.184 0.416 RESID 126 (R): CB 29.100 29.100 29.951 -0.851 RESID 126 (R): H 9.010 9.010 8.587 0.423 RESID 127 (K): N 122.700 122.700 120.090 2.610 RESID 127 (K): HA 4.150 4.150 3.975 0.175 RESID 127 (K): C 179.800 179.800 179.179 0.621 RESID 127 (K): CA 60.100 60.100 59.490 0.609 RESID 127 (K): CB 31.700 31.700 32.210 -0.510 RESID 127 (K): H 8.160 8.160 7.686 0.474 RESID 128 (S): N 118.300 118.300 115.958 2.342 RESID 128 (S): HA 4.320 4.320 4.088 0.232 RESID 128 (S): C 175.500 175.500 176.393 -0.893 RESID 128 (S): CA 63.600 63.600 62.450 1.150 RESID 128 (S): CB 62.600 62.600 62.850 -0.250 RESID 128 (S): H 7.830 7.830 8.209 -0.379 RESID 129 (E): N 125.200 125.200 122.810 2.390 RESID 129 (E): HA 3.900 3.900 4.037 -0.137 RESID 129 (E): C 177.400 177.400 178.139 -0.739 RESID 129 (E): CA 59.200 59.200 59.117 0.083 RESID 129 (E): CB 30.900 30.900 29.794 1.106 RESID 129 (E): H 8.580 8.580 8.185 0.395 RESID 130 (A): N 119.500 119.500 121.689 -2.189 RESID 130 (A): HA 3.850 3.850 3.836 0.014 RESID 130 (A): C 181.000 181.000 179.897 1.103 RESID 130 (A): CA 55.000 55.000 55.053 -0.054 RESID 130 (A): CB 17.600 17.600 17.884 -0.284 RESID 130 (A): H 7.950 7.950 8.178 -0.228 RESID 131 (Q): N 118.600 118.600 118.698 -0.098 RESID 131 (Q): HA 3.990 3.990 4.011 -0.021 RESID 131 (Q): C 177.200 177.200 178.279 -1.079 RESID 131 (Q): CA 58.800 58.800 58.434 0.365 RESID 131 (Q): CB 28.000 28.000 28.535 -0.535 RESID 131 (Q): H 7.520 7.520 7.984 -0.464 RESID 132 (A): N 123.100 123.100 121.978 1.122 RESID 132 (A): HA 3.930 3.930 4.060 -0.130 RESID 132 (A): C 179.500 179.500 179.524 -0.024 RESID 132 (A): CA 55.600 55.600 55.033 0.567 RESID 132 (A): CB 18.400 18.400 18.560 -0.160 RESID 132 (A): H 8.000 8.000 7.849 0.151 RESID 133 (K): N 117.200 117.200 118.214 -1.014 RESID 133 (K): HA 3.450 3.450 3.563 -0.113 RESID 133 (K): C 180.800 180.800 179.448 1.352 RESID 133 (K): CA 59.500 59.500 59.315 0.185 RESID 133 (K): CB 32.200 32.200 31.986 0.214 RESID 133 (K): H 8.170 8.170 7.934 0.236 RESID 134 (K): N 122.600 122.600 118.235 4.365 RESID 134 (K): HA 3.960 3.960 4.015 -0.055 RESID 134 (K): C 178.700 178.700 178.308 0.392 RESID 134 (K): CA 59.200 59.200 58.648 0.552 RESID 134 (K): CB 32.200 32.200 32.127 0.073 RESID 134 (K): H 7.830 7.830 7.645 0.185 RESID 135 (E): N 116.500 116.500 117.049 -0.549 RESID 135 (E): HA 4.030 4.030 4.355 -0.325 RESID 135 (E): C 174.500 174.500 175.413 -0.913 RESID 135 (E): CA 56.700 56.700 55.740 0.960 RESID 135 (E): CB 29.700 29.700 29.723 -0.023 RESID 135 (E): H 7.680 7.680 7.449 0.231 RESID 136 (K): N 116.800 116.800 117.162 -0.362 RESID 136 (K): HA 3.540 3.540 3.977 -0.437 RESID 136 (K): C 175.000 175.000 175.892 -0.892 RESID 136 (K): CA 56.800 56.800 56.843 -0.043 RESID 136 (K): CB 28.800 28.800 29.307 -0.507 RESID 136 (K): H 7.820 7.820 7.763 0.057 RESID 137 (L): N 117.000 117.000 118.022 -1.022 RESID 137 (L): HA 4.190 4.190 4.200 -0.010 RESID 137 (L): C 178.500 178.500 177.953 0.547 RESID 137 (L): CA 55.000 55.000 54.860 0.140 RESID 137 (L): CB 44.000 44.000 42.713 1.287 RESID 137 (L): H 7.650 7.650 8.206 -0.556 RESID 138 (N): N 118.700 118.700 118.819 -0.119 RESID 138 (N): HA 3.730 3.730 4.269 -0.539 RESID 138 (N): C 176.300 176.300 178.041 -1.741 RESID 138 (N): CA 56.600 56.600 56.793 -0.193 RESID 138 (N): CB 38.700 38.700 38.514 0.186 RESID 138 (N): H 9.050 9.050 8.529 0.521 RESID 139 (I): N 123.800 123.800 113.397 10.403 RESID 139 (I): HA 3.380 3.380 4.210 -0.830 RESID 139 (I): C 176.700 176.700 176.326 0.374 RESID 139 (I): CA 65.700 65.700 62.824 2.876 RESID 139 (I): CB 37.000 37.000 37.502 -0.502 RESID 139 (I): H 8.350 8.350 7.949 0.401 RESID 140 (W): N 119.700 119.700 119.606 0.094 RESID 140 (W): HA 4.940 4.940 4.617 0.323 RESID 140 (W): C 176.200 176.200 177.210 -1.010 RESID 140 (W): CA 54.900 54.900 57.977 -3.078 RESID 140 (W): CB 30.000 30.000 30.340 -0.340 RESID 140 (W): H 7.850 7.850 7.860 -0.010 RESID 141 (S): N 116.100 116.100 114.222 1.878 RESID 141 (S): HA 4.220 4.220 4.512 -0.292 RESID 141 (S): C 175.200 175.200 175.248 -0.048 RESID 141 (S): CA 59.800 59.800 59.802 -0.002 RESID 141 (S): CB 64.600 64.600 64.249 0.351 RESID 141 (S): H 8.080 8.080 8.111 -0.031 RESID 142 (E): N 121.200 121.200 123.319 -2.119 RESID 142 (E): HA 4.430 4.430 4.456 -0.026 RESID 142 (E): C 176.200 176.200 174.529 1.671 RESID 142 (E): CA 56.100 56.100 55.939 0.161 RESID 142 (E): CB 30.500 30.500 30.227 0.272 RESID 142 (E): H 8.020 8.020 7.751 0.269 RESID 143 (D): N 121.400 121.400 123.459 -2.059 RESID 143 (D): HA 4.620 4.620 4.794 -0.174 RESID 143 (D): C 176.100 176.100 175.452 0.648 RESID 143 (D): CA 54.800 54.800 54.220 0.580 RESID 143 (D): CB 41.200 41.200 43.123 -1.923 RESID 143 (D): H 8.370 8.370 8.058 0.312 RESID 144 (N): N 119.300 119.300 123.812 -4.512 RESID 144 (N): HA 4.760 4.760 4.868 -0.108 RESID 144 (N): C 175.200 175.200 175.588 -0.388 RESID 144 (N): CA 53.200 53.200 52.215 0.986 RESID 144 (N): CB 39.000 39.000 39.414 -0.414 RESID 144 (N): H 8.400 8.400 8.877 -0.477 RESID 145 (A): N 124.300 124.300 122.615 1.685 RESID 145 (A): HA 4.310 4.310 3.939 0.371 RESID 145 (A): C 177.700 177.700 176.245 1.455 RESID 145 (A): CA 53.300 53.300 54.210 -0.910 RESID 145 (A): CB 19.200 19.200 17.760 1.440 RESID 145 (A): H 8.240 8.240 7.965 0.275 RESID 146 (D): N 119.200 119.200 118.851 0.349 RESID 146 (D): HA 4.670 4.670 4.808 -0.138 RESID 146 (D): C 176.400 176.400 176.230 0.170 RESID 146 (D): CA 54.400 54.400 53.702 0.698 RESID 146 (D): CB 41.200 41.200 42.073 -0.873 RESID 146 (D): H 8.340 8.340 8.119 0.221 RESID 147 (S): N 116.100 116.100 116.881 -0.781 RESID 147 (S): HA 4.450 4.450 4.514 -0.064 RESID 147 (S): C 175.200 175.200 174.648 0.552 RESID 147 (S): CA 58.900 58.900 58.211 0.689 RESID 147 (S): CB 64.100 64.100 63.434 0.666 RESID 147 (S): H 8.220 8.220 8.468 -0.248 RESID 148 (G): N 111.200 111.200 109.219 1.981 RESID 148 (G): C 173.400 173.400 172.777 0.623 RESID 148 (G): CA 45.500 45.500 44.795 0.705 RESID 148 (G): H 8.470 8.470 7.577 0.893 N HA C CA CB H RESID 3 (S): -1.446 0.233 ----- 0.819 3.893 0.014 RESID 4 (T): ----- -0.152 1.142 -0.539 1.100 ----- RESID 5 (K): -0.073 -0.104 1.683 0.190 -1.601 0.211 RESID 6 (K): 1.268 -0.236 0.704 0.664 -0.685 0.194 RESID 7 (L): 5.321 -0.307 0.155 0.644 -2.481 0.057 RESID 8 (H): 6.550 0.034 -0.175 -0.015 -0.077 0.054 RESID 9 (K): 0.184 0.200 0.645 0.005 0.925 -0.180 RESID 10 (E): -0.396 -0.002 -1.177 0.388 0.808 0.465 RESID 11 (P): ----- -0.146 -0.157 0.516 0.405 ----- RESID 12 (A): -4.091 -0.156 -0.125 0.644 1.367 -0.806 RESID 13 (T): -5.157 -0.034 1.118 -0.726 -1.058 -0.403 RESID 14 (L): -1.631 -0.171 1.064 1.350 -0.136 0.260 RESID 15 (I): -0.112 0.118 -0.122 1.683 -0.317 -0.233 RESID 16 (K): -3.120 -0.172 -0.208 1.432 -1.290 -0.098 RESID 17 (A): 2.870 -0.130 -1.937 0.647 -0.400 0.823 RESID 18 (I): -1.381 0.358 -1.371 -0.736 -0.722 -0.164 RESID 19 (D): 5.428 -0.066 -0.572 -0.150 -2.741 0.319 RESID 20 (G): -4.124 ----- -1.796 0.447 ----- -0.121 RESID 21 (D): -7.062 0.241 -0.352 -2.715 -0.286 -0.638 RESID 22 (T): -1.859 0.274 0.820 0.091 0.641 0.149 RESID 23 (V): -2.817 -0.138 -1.139 0.574 0.905 -0.392 RESID 24 (K): 4.202 0.193 0.285 0.473 0.001 0.597 RESID 25 (L): 4.172 0.268 -0.207 0.251 0.468 0.108 RESID 26 (M): 2.215 -0.085 0.856 -0.251 -2.454 0.494 RESID 27 (Y): 0.119 0.159 -1.004 1.069 2.349 -0.392 RESID 28 (K): 0.022 -0.164 0.805 0.247 -0.632 0.148 RESID 29 (G): -0.978 ----- -0.067 0.480 ----- 0.134 RESID 30 (Q): -0.671 0.147 -0.291 0.217 1.901 0.019 RESID 31 (P): ----- 0.019 1.175 -0.526 -0.090 ----- RESID 32 (M): 0.408 -0.287 -0.650 0.972 -0.963 0.251 RESID 33 (T): 3.071 -0.487 -0.895 1.037 -0.773 0.291 RESID 34 (F): 0.407 -0.476 -0.575 0.784 -1.443 0.062 RESID 35 (R): 2.085 -0.313 -0.929 -1.879 -0.706 0.458 RESID 38 (L): ----- -0.015 -1.371 1.635 -0.992 ----- RESID 39 (V): -9.893 0.547 1.469 -1.147 0.555 -0.734 RESID 40 (D): 0.411 -0.044 -1.158 1.050 0.360 -0.179 RESID 41 (T): 2.052 -0.059 ----- -0.127 -0.609 -0.890 RESID 42 (P): ----- -0.167 ----- -0.268 2.133 ----- RESID 50 (G): ----- ----- 6.399 ----- ----- ----- RESID 51 (V): -1.961 -0.194 3.618 2.538 ----- 0.109 RESID 54 (Y): ----- ----- 2.585 ----- ----- ----- RESID 55 (G): -0.268 ----- 2.591 3.990 ----- -0.005 RESID 57 (E): ----- 0.236 2.146 1.898 ----- ----- RESID 58 (A): 3.538 0.059 -0.747 0.125 -0.240 0.652 RESID 59 (S): -3.051 -0.510 0.599 0.965 0.529 0.028 RESID 60 (A): -0.915 -0.019 -0.453 0.298 0.114 0.960 RESID 61 (F): 2.789 -0.178 0.677 1.215 0.651 -0.565 RESID 62 (T): 3.760 -0.094 -0.910 0.598 -0.286 0.139 RESID 63 (K): -1.559 -0.290 -1.764 0.710 0.787 -0.239 RESID 64 (K): -1.718 -0.098 -0.442 0.042 -0.329 -0.097 RESID 65 (M): 0.128 -0.345 0.809 1.208 -0.553 0.180 RESID 66 (V): -6.756 0.362 0.158 -0.471 -0.703 0.528 RESID 67 (E): 3.199 -0.187 0.503 0.666 -0.785 0.588 RESID 68 (N): -2.181 -0.020 -0.217 -0.502 -0.395 -0.232 RESID 69 (A): -1.051 0.253 0.675 -0.944 -0.210 -0.551 RESID 70 (K): 2.638 0.088 0.456 0.719 -1.204 0.861 RESID 71 (K): 2.208 0.058 -0.473 0.046 2.316 1.341 RESID 72 (I): 1.978 0.495 0.053 -2.068 -1.293 0.834 RESID 73 (E): -2.861 -0.276 -0.672 -0.776 2.857 -0.387 RESID 74 (V): -1.828 -0.174 -0.332 -0.517 0.990 0.441 RESID 75 (E): -1.305 0.033 0.078 0.496 3.703 -0.267 RESID 76 (F): -0.857 -0.178 -0.227 0.851 -0.124 0.167 RESID 77 (D): -1.729 0.414 0.280 -2.461 0.080 0.363 RESID 78 (K): -0.912 -0.271 0.855 1.140 1.195 1.671 RESID 79 (G): 1.334 ----- -0.362 -0.314 ----- 0.935 RESID 80 (Q): 3.885 -0.288 1.445 1.246 -0.664 -0.048 RESID 81 (R): -1.671 0.240 0.982 -0.769 0.881 -0.176 RESID 82 (T): 0.199 0.670 0.864 -1.476 1.040 -0.110 RESID 83 (D): -0.083 0.092 0.996 -1.837 -0.656 -0.281 RESID 85 (Y): 2.228 0.058 0.480 -0.412 -0.297 -0.808 RESID 86 (G): 0.479 ----- 0.853 0.246 ----- 0.193 RESID 87 (R): 1.802 -0.287 0.718 0.655 -1.835 1.180 RESID 88 (G): -2.306 ----- -0.580 0.297 ----- 0.246 RESID 89 (L): -0.757 0.005 -0.546 -0.924 0.838 -0.444 RESID 90 (A): -4.941 0.183 1.818 0.277 1.351 -0.346 RESID 91 (Y): 3.137 -0.102 -0.752 -0.466 -0.598 0.308 RESID 92 (I): -2.014 0.354 -1.536 -1.990 -0.386 -0.868 RESID 93 (Y): -0.254 0.128 -0.484 0.428 0.608 0.148 RESID 94 (A): -0.265 0.457 -1.212 -0.951 1.542 -0.042 RESID 95 (D): 2.306 0.043 0.150 0.769 -0.778 0.768 RESID 96 (G): 0.628 ----- -0.305 0.196 ----- 1.016 RESID 97 (K): -1.580 0.142 0.425 -0.611 0.207 -0.159 RESID 98 (M): 0.211 -0.227 1.345 0.038 2.390 0.177 RESID 99 (V): -24.553 0.234 -0.673 0.265 1.401 1.641 RESID 100 (N): -8.587 -0.163 -3.013 0.248 -3.704 2.063 RESID 101 (E): -7.915 -0.395 -2.035 0.498 0.586 -1.218 RESID 102 (A): -0.078 -0.040 -0.371 0.001 -0.268 -0.352 RESID 103 (L): -2.522 -0.916 -0.217 -0.448 3.771 -0.307 RESID 104 (V): -2.444 -0.169 1.415 -0.707 0.223 -0.651 RESID 105 (R): 3.934 -0.117 -2.487 -1.977 -2.042 0.713 RESID 106 (Q): -4.030 0.068 -0.180 -1.414 -1.033 -1.042 RESID 107 (G): 0.756 ----- -1.896 0.209 ----- 0.296 RESID 108 (L): -4.018 -0.275 -2.659 -1.444 0.431 -0.949 RESID 109 (A): -6.208 -0.395 -1.135 -0.423 3.015 -0.597 RESID 110 (K): -2.876 0.137 0.250 -0.751 -0.916 -0.755 RESID 111 (V): 1.963 0.376 1.544 0.866 -2.240 0.105 RESID 112 (A): 1.110 -0.497 -2.704 0.859 2.567 -0.468 RESID 114 (V): 0.180 -0.358 -1.022 -0.542 -1.782 -0.552 RESID 115 (Y): 1.362 0.213 0.726 -1.393 0.145 0.156 RESID 116 (K): -0.049 -0.468 -0.847 0.483 -0.537 0.043 RESID 117 (P): ----- 0.023 -0.753 0.893 0.377 ----- RESID 118 (N): 7.331 0.480 0.218 -2.543 -1.051 0.643 RESID 119 (N): 0.214 -0.044 1.286 -1.032 0.054 -0.252 RESID 120 (T): 4.990 -0.203 1.077 2.551 -1.896 1.622 RESID 121 (H): -3.094 0.705 -0.275 -1.691 -0.561 -1.091 RESID 122 (E): -2.378 -0.336 -0.895 0.273 0.473 -0.501 RESID 123 (Q): -1.035 -0.075 -0.022 0.849 -1.072 0.986 RESID 124 (L): 1.157 -0.034 0.234 0.938 0.747 0.203 RESID 125 (L): -0.558 0.068 0.060 0.854 -0.261 -0.191 RESID 126 (R): -0.621 0.115 1.093 0.416 -0.851 0.423 RESID 127 (K): 2.610 0.175 0.621 0.609 -0.510 0.474 RESID 128 (S): 2.342 0.232 -0.893 1.150 -0.250 -0.379 RESID 129 (E): 2.390 -0.137 -0.739 0.083 1.106 0.395 RESID 130 (A): -2.189 0.014 1.103 -0.054 -0.284 -0.228 RESID 131 (Q): -0.098 -0.021 -1.079 0.365 -0.535 -0.464 RESID 132 (A): 1.122 -0.130 -0.024 0.567 -0.160 0.151 RESID 133 (K): -1.014 -0.113 1.352 0.185 0.214 0.236 RESID 134 (K): 4.365 -0.055 0.392 0.552 0.073 0.185 RESID 135 (E): -0.549 -0.325 -0.913 0.960 -0.023 0.231 RESID 136 (K): -0.362 -0.437 -0.892 -0.043 -0.507 0.057 RESID 137 (L): -1.022 -0.010 0.547 0.140 1.287 -0.556 RESID 138 (N): -0.119 -0.539 -1.741 -0.193 0.186 0.521 RESID 139 (I): 10.403 -0.830 0.374 2.876 -0.502 0.401 RESID 140 (W): 0.094 0.323 -1.010 -3.078 -0.340 -0.010 RESID 141 (S): 1.878 -0.292 -0.048 -0.002 0.351 -0.031 RESID 142 (E): -2.119 -0.026 1.671 0.161 0.272 0.269 RESID 143 (D): -2.059 -0.174 0.648 0.580 -1.923 0.312 RESID 144 (N): -4.512 -0.108 -0.388 0.986 -0.414 -0.477 RESID 145 (A): 1.685 0.371 1.455 -0.910 1.440 0.275 RESID 146 (D): 0.349 -0.138 0.170 0.698 -0.873 0.221 RESID 147 (S): -0.781 -0.064 0.552 0.689 0.666 -0.248 RESID 148 (G): 1.981 ----- 0.623 0.705 ----- 0.893 DATA CS_STAT_INFO N RMS: 3.796 ppm Count: 124 Average Difference: 0.336 +/- 3.796 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 140 Average Difference: 0.019 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 130 Average Difference: -0.042 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 131 Average Difference: -0.122 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 120 Average Difference: -0.027 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 124 Average Difference: -0.083 +/- 0.583 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 116.853 3.447 RESID 2 (T): HA 4.430 4.430 4.483 -0.053 RESID 2 (T): C 174.400 174.400 173.860 0.540 RESID 2 (T): CA 62.100 62.100 63.377 -1.277 RESID 2 (T): CB 69.900 69.900 68.816 1.084 RESID 2 (T): H 8.320 8.320 8.135 0.185 RESID 3 (S): N 118.700 118.700 120.407 -1.707 RESID 3 (S): HA 5.000 5.000 4.778 0.222 RESID 3 (S): CA 58.400 58.400 57.051 1.349 RESID 3 (S): CB 68.800 68.800 64.693 4.107 RESID 3 (S): H 8.520 8.520 8.267 0.253 RESID 4 (T): HA 4.380 4.380 4.485 -0.105 RESID 4 (T): C 174.400 174.400 174.134 0.266 RESID 4 (T): CA 62.000 62.000 63.046 -1.046 RESID 4 (T): CB 69.700 69.700 68.845 0.855 RESID 5 (K): N 124.000 124.000 124.460 -0.460 RESID 5 (K): HA 4.370 4.370 4.630 -0.260 RESID 5 (K): C 176.100 176.100 176.272 -0.172 RESID 5 (K): CA 56.500 56.500 56.226 0.274 RESID 5 (K): CB 32.900 32.900 34.391 -1.491 RESID 5 (K): H 8.320 8.320 8.221 0.099 RESID 6 (K): N 122.500 122.500 116.389 6.111 RESID 6 (K): HA 4.400 4.400 3.898 0.502 RESID 6 (K): C 176.200 176.200 175.568 0.632 RESID 6 (K): CA 55.900 55.900 56.927 -1.027 RESID 6 (K): CB 33.600 33.600 31.940 1.660 RESID 6 (K): H 8.220 8.220 8.220 0.000 RESID 7 (L): N 122.200 122.200 115.719 6.481 RESID 7 (L): HA 4.550 4.550 4.060 0.490 RESID 7 (L): C 176.600 176.600 175.823 0.777 RESID 7 (L): CA 54.800 54.800 56.395 -1.595 RESID 7 (L): CB 41.500 41.500 41.592 -0.092 RESID 7 (L): H 8.340 8.340 8.290 0.050 RESID 8 (H): N 119.200 119.200 115.891 3.309 RESID 8 (H): HA 4.990 4.990 4.975 0.015 RESID 8 (H): C 173.700 173.700 173.977 -0.277 RESID 8 (H): CA 55.300 55.300 54.429 0.871 RESID 8 (H): CB 32.200 32.200 32.535 -0.335 RESID 8 (H): H 8.860 8.860 8.302 0.558 RESID 9 (K): N 124.000 124.000 126.091 -2.091 RESID 9 (K): HA 4.840 4.840 4.487 0.353 RESID 9 (K): C 176.400 176.400 176.039 0.361 RESID 9 (K): CA 55.700 55.700 56.096 -0.396 RESID 9 (K): CB 34.700 34.700 33.417 1.283 RESID 9 (K): H 8.480 8.480 8.744 -0.264 RESID 10 (E): N 123.100 123.100 124.981 -1.881 RESID 10 (E): HA 5.060 5.060 5.041 0.019 RESID 10 (E): C 173.200 173.200 174.791 -1.591 RESID 10 (E): CA 53.400 53.400 52.871 0.529 RESID 10 (E): CB 33.000 33.000 31.321 1.679 RESID 10 (E): H 9.390 9.390 9.096 0.294 RESID 11 (P): HA 4.900 4.900 4.758 0.142 RESID 11 (P): C 175.400 175.400 175.616 -0.216 RESID 11 (P): CA 63.100 63.100 63.121 -0.021 RESID 11 (P): CB 33.000 33.000 32.061 0.939 RESID 12 (A): N 119.700 119.700 125.615 -5.915 RESID 12 (A): HA 4.990 4.990 5.146 -0.156 RESID 12 (A): C 175.400 175.400 175.675 -0.275 RESID 12 (A): CA 51.600 51.600 50.613 0.987 RESID 12 (A): CB 24.600 24.600 23.438 1.162 RESID 12 (A): H 8.070 8.070 8.956 -0.886 RESID 13 (T): N 109.100 109.100 114.125 -5.025 RESID 13 (T): HA 4.700 4.700 4.699 0.001 RESID 13 (T): C 174.000 174.000 173.250 0.750 RESID 13 (T): CA 60.700 60.700 61.670 -0.970 RESID 13 (T): CB 71.600 71.600 72.304 -0.704 RESID 13 (T): H 8.090 8.090 8.062 0.028 RESID 14 (L): N 125.200 125.200 127.090 -1.890 RESID 14 (L): HA 4.140 4.140 4.251 -0.111 RESID 14 (L): C 176.700 176.700 175.725 0.975 RESID 14 (L): CA 56.800 56.800 55.474 1.326 RESID 14 (L): CB 42.900 42.900 43.137 -0.237 RESID 14 (L): H 9.150 9.150 8.694 0.456 RESID 15 (I): N 125.200 125.200 124.256 0.944 RESID 15 (I): HA 4.220 4.220 4.166 0.054 RESID 15 (I): C 175.900 175.900 175.870 0.030 RESID 15 (I): CA 64.300 64.300 62.290 2.010 RESID 15 (I): CB 38.700 38.700 39.246 -0.546 RESID 15 (I): H 8.460 8.460 8.711 -0.251 RESID 16 (K): N 114.100 114.100 117.214 -3.114 RESID 16 (K): HA 4.460 4.460 4.583 -0.123 RESID 16 (K): C 174.000 174.000 174.405 -0.405 RESID 16 (K): CA 56.600 56.600 55.024 1.576 RESID 16 (K): CB 35.300 35.300 37.040 -1.740 RESID 16 (K): H 8.050 8.050 8.113 -0.063 RESID 17 (A): N 129.100 129.100 125.440 3.660 RESID 17 (A): HA 4.480 4.480 4.811 -0.331 RESID 17 (A): C 175.700 175.700 176.886 -1.186 RESID 17 (A): CA 52.300 52.300 52.033 0.267 RESID 17 (A): CB 18.200 18.200 19.489 -1.289 RESID 17 (A): H 9.470 9.470 8.492 0.978 RESID 18 (I): N 123.500 123.500 122.647 0.853 RESID 18 (I): HA 4.110 4.110 4.279 -0.169 RESID 18 (I): C 175.100 175.100 176.637 -1.537 RESID 18 (I): CA 63.200 63.200 61.819 1.381 RESID 18 (I): CB 37.800 37.800 38.685 -0.885 RESID 18 (I): H 8.070 8.070 8.570 -0.500 RESID 19 (D): N 120.500 120.500 116.548 3.952 RESID 19 (D): HA 4.730 4.730 4.702 0.028 RESID 19 (D): C 176.800 176.800 177.860 -1.060 RESID 19 (D): CA 53.400 53.400 53.852 -0.452 RESID 19 (D): CB 40.100 40.100 42.871 -2.771 RESID 19 (D): H 8.290 8.290 8.190 0.100 RESID 20 (G): N 103.500 103.500 107.863 -4.363 RESID 20 (G): C 173.300 173.300 175.290 -1.990 RESID 20 (G): CA 47.700 47.700 47.826 -0.126 RESID 20 (G): H 8.460 8.460 8.755 -0.295 RESID 21 (D): N 111.200 111.200 118.945 -7.745 RESID 21 (D): HA 4.850 4.850 4.591 0.259 RESID 21 (D): C 175.300 175.300 176.416 -1.116 RESID 21 (D): CA 52.100 52.100 55.046 -2.946 RESID 21 (D): CB 40.600 40.600 41.292 -0.692 RESID 21 (D): H 7.640 7.640 7.965 -0.325 RESID 22 (T): N 113.200 113.200 116.520 -3.320 RESID 22 (T): HA 5.700 5.700 5.497 0.203 RESID 22 (T): C 174.000 174.000 173.662 0.338 RESID 22 (T): CA 61.000 61.000 62.568 -1.568 RESID 22 (T): CB 71.800 71.800 69.680 2.120 RESID 22 (T): H 7.610 7.610 7.814 -0.204 RESID 23 (V): N 118.000 118.000 120.028 -2.028 RESID 23 (V): HA 4.620 4.620 4.777 -0.157 RESID 23 (V): C 172.100 172.100 173.290 -1.190 RESID 23 (V): CA 60.100 60.100 59.391 0.709 RESID 23 (V): CB 36.200 36.200 35.175 1.025 RESID 23 (V): H 8.910 8.910 8.855 0.055 RESID 24 (K): N 127.000 127.000 122.002 4.998 RESID 24 (K): HA 5.440 5.440 5.371 0.069 RESID 24 (K): C 175.200 175.200 174.873 0.327 RESID 24 (K): CA 55.600 55.600 54.994 0.606 RESID 24 (K): CB 34.400 34.400 35.413 -1.013 RESID 24 (K): H 9.470 9.470 8.951 0.519 RESID 25 (L): N 127.000 127.000 122.631 4.369 RESID 25 (L): HA 5.210 5.210 4.949 0.261 RESID 25 (L): C 174.500 174.500 174.716 -0.216 RESID 25 (L): CA 53.100 53.100 53.168 -0.068 RESID 25 (L): CB 45.500 45.500 45.184 0.316 RESID 25 (L): H 9.380 9.380 8.959 0.421 RESID 26 (M): N 122.000 122.000 120.069 1.931 RESID 26 (M): HA 4.880 4.880 4.895 -0.015 RESID 26 (M): C 175.100 175.100 174.405 0.695 RESID 26 (M): CA 54.700 54.700 55.446 -0.746 RESID 26 (M): CB 31.400 31.400 33.450 -2.050 RESID 26 (M): H 9.530 9.530 8.907 0.623 RESID 27 (Y): N 129.600 129.600 129.564 0.036 RESID 27 (Y): HA 5.050 5.050 4.941 0.109 RESID 27 (Y): C 173.900 173.900 174.898 -0.998 RESID 27 (Y): CA 57.000 57.000 56.437 0.563 RESID 27 (Y): CB 41.700 41.700 40.181 1.519 RESID 27 (Y): H 9.040 9.040 9.472 -0.432 RESID 28 (K): N 127.600 127.600 128.053 -0.453 RESID 28 (K): HA 3.590 3.590 3.765 -0.175 RESID 28 (K): C 176.900 176.900 175.991 0.909 RESID 28 (K): CA 57.100 57.100 57.118 -0.018 RESID 28 (K): CB 29.700 29.700 30.463 -0.763 RESID 28 (K): H 9.310 9.310 9.241 0.069 RESID 29 (G): N 102.400 102.400 102.634 -0.234 RESID 29 (G): C 173.600 173.600 174.458 -0.858 RESID 29 (G): CA 45.600 45.600 44.932 0.668 RESID 29 (G): H 8.450 8.450 8.509 -0.059 RESID 30 (Q): N 119.300 119.300 120.543 -1.243 RESID 30 (Q): HA 5.030 5.030 4.907 0.123 RESID 30 (Q): C 173.200 173.200 173.494 -0.294 RESID 30 (Q): CA 52.200 52.200 52.197 0.003 RESID 30 (Q): CB 31.200 31.200 29.327 1.873 RESID 30 (Q): H 7.820 7.820 7.819 0.001 RESID 31 (P): HA 4.880 4.880 4.993 -0.113 RESID 31 (P): C 177.400 177.400 176.026 1.374 RESID 31 (P): CA 62.600 62.600 62.801 -0.201 RESID 31 (P): CB 31.900 31.900 32.161 -0.261 RESID 32 (M): N 125.700 125.700 125.663 0.037 RESID 32 (M): HA 4.670 4.670 4.874 -0.204 RESID 32 (M): C 174.600 174.600 174.484 0.116 RESID 32 (M): CA 55.800 55.800 54.877 0.923 RESID 32 (M): CB 37.200 37.200 37.085 0.115 RESID 32 (M): H 9.570 9.570 9.306 0.264 RESID 33 (T): N 123.600 123.600 121.463 2.137 RESID 33 (T): HA 4.510 4.510 5.086 -0.576 RESID 33 (T): C 173.100 173.100 174.157 -1.057 RESID 33 (T): CA 64.300 64.300 62.758 1.542 RESID 33 (T): CB 68.800 68.800 69.228 -0.428 RESID 33 (T): H 8.990 8.990 8.698 0.292 RESID 34 (F): N 126.100 126.100 126.195 -0.095 RESID 34 (F): HA 4.890 4.890 4.917 -0.027 RESID 34 (F): C 173.400 173.400 173.866 -0.466 RESID 34 (F): CA 57.300 57.300 57.076 0.224 RESID 34 (F): CB 41.900 41.900 42.142 -0.242 RESID 34 (F): H 9.610 9.610 9.552 0.058 RESID 35 (R): N 124.200 124.200 123.716 0.484 RESID 35 (R): HA 5.080 5.080 4.897 0.183 RESID 35 (R): C 174.600 174.600 174.248 0.352 RESID 35 (R): CA 52.100 52.100 55.237 -3.137 RESID 35 (R): CB 33.600 33.600 34.089 -0.489 RESID 35 (R): H 9.640 9.640 8.933 0.707 RESID 38 (L): HA 4.330 4.330 4.520 -0.190 RESID 38 (L): C 175.200 175.200 176.067 -0.867 RESID 38 (L): CA 56.600 56.600 55.079 1.521 RESID 38 (L): CB 40.100 40.100 44.197 -4.097 RESID 39 (V): N 104.500 104.500 112.357 -7.857 RESID 39 (V): HA 5.580 5.580 4.980 0.600 RESID 39 (V): C 175.600 175.600 173.868 1.732 RESID 39 (V): CA 57.800 57.800 59.093 -1.293 RESID 39 (V): CB 36.400 36.400 35.655 0.745 RESID 39 (V): H 6.920 6.920 7.443 -0.523 RESID 40 (D): N 121.500 121.500 121.745 -0.245 RESID 40 (D): HA 5.260 5.260 5.363 -0.103 RESID 40 (D): C 174.600 174.600 176.144 -1.544 RESID 40 (D): CA 54.100 54.100 53.107 0.993 RESID 40 (D): CB 44.100 44.100 44.029 0.071 RESID 40 (D): H 8.880 8.880 9.076 -0.196 RESID 41 (T): N 118.700 118.700 116.986 1.714 RESID 41 (T): HA 5.020 5.020 4.807 0.213 RESID 41 (T): CA 58.300 58.300 59.298 -0.998 RESID 41 (T): CB 68.900 68.900 68.524 0.376 RESID 41 (T): H 8.520 8.520 9.728 -1.208 RESID 42 (P): HA 4.440 4.440 4.418 0.022 RESID 42 (P): CA 62.200 62.200 62.430 -0.230 RESID 42 (P): CB 32.300 32.300 30.061 2.239 RESID 50 (G): C 179.800 179.800 172.799 7.001 RESID 51 (V): N 119.200 119.200 123.892 -4.692 RESID 51 (V): HA 4.160 4.160 3.932 0.228 RESID 51 (V): C 178.600 178.600 176.930 1.670 RESID 51 (V): CA 63.500 63.500 62.382 1.118 RESID 51 (V): H 7.820 7.820 8.338 -0.518 RESID 54 (Y): C 176.300 176.300 174.481 1.819 RESID 55 (G): N 108.900 108.900 114.542 -5.642 RESID 55 (G): C 174.300 174.300 171.924 2.376 RESID 55 (G): CA 48.400 48.400 45.340 3.060 RESID 55 (G): H 8.810 8.810 7.790 1.020 RESID 57 (E): HA 4.010 4.010 4.072 -0.062 RESID 57 (E): C 179.500 179.500 177.254 2.246 RESID 57 (E): CA 61.700 61.700 56.782 4.918 RESID 58 (A): N 125.000 125.000 122.600 2.400 RESID 58 (A): HA 4.170 4.170 4.122 0.048 RESID 58 (A): C 178.700 178.700 179.430 -0.730 RESID 58 (A): CA 55.800 55.800 54.951 0.849 RESID 58 (A): CB 18.200 18.200 17.905 0.295 RESID 58 (A): H 8.940 8.940 8.511 0.429 RESID 59 (S): N 111.900 111.900 114.879 -2.979 RESID 59 (S): HA 3.740 3.740 4.217 -0.477 RESID 59 (S): C 177.100 177.100 176.544 0.556 RESID 59 (S): CA 62.000 62.000 61.260 0.741 RESID 59 (S): CB 62.900 62.900 62.946 -0.046 RESID 59 (S): H 8.340 8.340 8.188 0.152 RESID 60 (A): N 122.900 122.900 123.985 -1.085 RESID 60 (A): HA 4.070 4.070 4.170 -0.100 RESID 60 (A): C 179.100 179.100 178.849 0.251 RESID 60 (A): CA 55.100 55.100 54.501 0.599 RESID 60 (A): CB 18.200 18.200 18.462 -0.262 RESID 60 (A): H 8.440 8.440 7.590 0.850 RESID 61 (F): N 121.700 121.700 119.758 1.942 RESID 61 (F): HA 4.050 4.050 4.261 -0.211 RESID 61 (F): C 178.100 178.100 177.292 0.808 RESID 61 (F): CA 61.800 61.800 60.759 1.041 RESID 61 (F): CB 39.800 39.800 39.252 0.548 RESID 61 (F): H 8.190 8.190 8.026 0.164 RESID 62 (T): N 120.200 120.200 116.054 4.146 RESID 62 (T): HA 3.560 3.560 3.772 -0.212 RESID 62 (T): C 175.300 175.300 176.522 -1.222 RESID 62 (T): CA 67.600 67.600 66.720 0.880 RESID 62 (T): CB 68.400 68.400 68.198 0.202 RESID 62 (T): H 8.540 8.540 8.671 -0.131 RESID 63 (K): N 120.000 120.000 121.922 -1.922 RESID 63 (K): HA 3.560 3.560 3.871 -0.311 RESID 63 (K): C 176.800 176.800 178.655 -1.855 RESID 63 (K): CA 60.400 60.400 59.769 0.631 RESID 63 (K): CB 33.300 33.300 32.399 0.901 RESID 63 (K): H 7.910 7.910 7.697 0.213 RESID 64 (K): N 117.200 117.200 117.932 -0.732 RESID 64 (K): HA 3.940 3.940 3.974 -0.034 RESID 64 (K): C 178.700 178.700 179.285 -0.585 RESID 64 (K): CA 59.200 59.200 59.415 -0.215 RESID 64 (K): CB 31.900 31.900 32.451 -0.551 RESID 64 (K): H 8.000 8.000 8.035 -0.035 RESID 65 (M): N 116.200 116.200 117.209 -1.009 RESID 65 (M): HA 3.890 3.890 4.116 -0.226 RESID 65 (M): C 179.200 179.200 178.389 0.811 RESID 65 (M): CA 59.800 59.800 58.687 1.113 RESID 65 (M): CB 32.200 32.200 32.520 -0.320 RESID 65 (M): H 7.680 7.680 7.487 0.193 RESID 66 (V): N 107.700 107.700 113.833 -6.133 RESID 66 (V): HA 4.150 4.150 3.793 0.357 RESID 66 (V): C 177.500 177.500 177.499 0.001 RESID 66 (V): CA 64.300 64.300 64.740 -0.440 RESID 66 (V): CB 31.100 31.100 31.618 -0.518 RESID 66 (V): H 8.220 8.220 7.620 0.600 RESID 67 (E): N 121.000 121.000 118.403 2.597 RESID 67 (E): HA 3.960 3.960 4.096 -0.136 RESID 67 (E): C 178.000 178.000 177.691 0.309 RESID 67 (E): CA 59.200 59.200 58.698 0.502 RESID 67 (E): CB 29.100 29.100 29.850 -0.750 RESID 67 (E): H 8.750 8.750 8.062 0.688 RESID 68 (N): N 113.400 113.400 115.839 -2.439 RESID 68 (N): HA 4.660 4.660 4.732 -0.072 RESID 68 (N): C 174.600 174.600 174.473 0.127 RESID 68 (N): CA 53.400 53.400 54.029 -0.629 RESID 68 (N): CB 38.900 38.900 39.711 -0.811 RESID 68 (N): H 7.400 7.400 7.695 -0.295 RESID 69 (A): N 121.100 121.100 122.503 -1.403 RESID 69 (A): HA 4.490 4.490 4.294 0.196 RESID 69 (A): C 177.800 177.800 177.720 0.080 RESID 69 (A): CA 51.400 51.400 52.735 -1.335 RESID 69 (A): CB 19.200 19.200 18.768 0.432 RESID 69 (A): H 6.680 6.680 7.288 -0.608 RESID 70 (K): N 125.700 125.700 124.433 1.267 RESID 70 (K): HA 4.370 4.370 4.149 0.221 RESID 70 (K): C 177.800 177.800 176.990 0.810 RESID 70 (K): CA 57.800 57.800 57.363 0.437 RESID 70 (K): CB 32.000 32.000 32.990 -0.990 RESID 70 (K): H 10.130 10.130 9.057 1.073 RESID 71 (K): N 121.300 121.300 118.381 2.919 RESID 71 (K): HA 4.660 4.660 4.541 0.119 RESID 71 (K): C 174.600 174.600 174.478 0.122 RESID 71 (K): CA 55.500 55.500 55.503 -0.003 RESID 71 (K): CB 35.400 35.400 33.671 1.729 RESID 71 (K): H 8.920 8.920 7.591 1.329 RESID 72 (I): N 128.900 128.900 127.263 1.637 RESID 72 (I): HA 5.240 5.240 5.107 0.133 RESID 72 (I): C 175.300 175.300 175.094 0.206 RESID 72 (I): CA 58.700 58.700 60.318 -1.618 RESID 72 (I): CB 38.100 38.100 39.226 -1.126 RESID 72 (I): H 8.960 8.960 8.851 0.109 RESID 73 (E): N 123.100 123.100 127.084 -3.984 RESID 73 (E): HA 5.240 5.240 5.306 -0.066 RESID 73 (E): C 174.900 174.900 175.700 -0.800 RESID 73 (E): CA 53.600 53.600 54.250 -0.650 RESID 73 (E): CB 36.200 36.200 33.411 2.789 RESID 73 (E): H 8.810 8.810 9.049 -0.239 RESID 74 (V): N 117.300 117.300 118.159 -0.859 RESID 74 (V): HA 4.550 4.550 4.954 -0.404 RESID 74 (V): C 174.000 174.000 174.582 -0.582 RESID 74 (V): CA 59.500 59.500 59.582 -0.082 RESID 74 (V): CB 34.200 34.200 33.075 1.125 RESID 74 (V): H 9.510 9.510 9.108 0.402 RESID 75 (E): N 126.900 126.900 128.382 -1.482 RESID 75 (E): HA 5.160 5.160 5.122 0.038 RESID 75 (E): C 175.600 175.600 175.441 0.159 RESID 75 (E): CA 54.500 54.500 53.938 0.562 RESID 75 (E): CB 35.900 35.900 32.319 3.581 RESID 75 (E): H 8.860 8.860 9.273 -0.413 RESID 76 (F): N 126.400 126.400 127.643 -1.243 RESID 76 (F): HA 4.740 4.740 5.047 -0.307 RESID 76 (F): C 175.600 175.600 175.964 -0.364 RESID 76 (F): CA 59.500 59.500 58.844 0.656 RESID 76 (F): CB 39.700 39.700 40.045 -0.345 RESID 76 (F): H 8.770 8.770 8.763 0.007 RESID 77 (D): N 123.000 123.000 123.784 -0.784 RESID 77 (D): HA 5.310 5.310 4.912 0.398 RESID 77 (D): C 177.600 177.600 177.110 0.490 RESID 77 (D): CA 51.800 51.800 54.185 -2.385 RESID 77 (D): CB 42.900 42.900 43.876 -0.976 RESID 77 (D): H 9.310 9.310 8.434 0.876 RESID 78 (K): N 119.100 119.100 119.857 -0.757 RESID 78 (K): HA 4.240 4.240 4.379 -0.139 RESID 78 (K): C 177.100 177.100 177.405 -0.305 RESID 78 (K): CA 57.700 57.700 57.485 0.215 RESID 78 (K): CB 33.400 33.400 32.093 1.306 RESID 78 (K): H 10.360 10.360 8.676 1.684 RESID 79 (G): N 111.100 111.100 108.471 2.629 RESID 79 (G): C 173.600 173.600 174.123 -0.523 RESID 79 (G): CA 44.500 44.500 44.690 -0.190 RESID 79 (G): H 8.680 8.680 7.628 1.052 RESID 80 (Q): N 124.800 124.800 121.014 3.786 RESID 80 (Q): HA 4.140 4.140 4.386 -0.246 RESID 80 (Q): C 176.900 176.900 175.987 0.913 RESID 80 (Q): CA 57.200 57.200 56.199 1.001 RESID 80 (Q): CB 29.200 29.200 29.986 -0.786 RESID 80 (Q): H 8.800 8.800 8.379 0.421 RESID 81 (R): N 120.700 120.700 120.928 -0.228 RESID 81 (R): HA 4.620 4.620 4.377 0.243 RESID 81 (R): C 176.200 176.200 176.046 0.154 RESID 81 (R): CA 57.500 57.500 58.070 -0.570 RESID 81 (R): CB 32.000 32.000 31.010 0.990 RESID 81 (R): H 8.640 8.640 8.732 -0.092 RESID 82 (T): N 107.900 107.900 106.087 1.813 RESID 82 (T): HA 5.540 5.540 4.876 0.664 RESID 82 (T): C 174.600 174.600 173.727 0.873 RESID 82 (T): CA 58.400 58.400 59.688 -1.288 RESID 82 (T): CB 72.500 72.500 71.544 0.956 RESID 82 (T): H 7.300 7.300 7.456 -0.156 RESID 83 (D): N 121.300 121.300 122.072 -0.772 RESID 83 (D): HA 4.660 4.660 4.597 0.063 RESID 83 (D): C 179.000 179.000 178.140 0.860 RESID 83 (D): CA 51.700 51.700 53.425 -1.725 RESID 83 (D): CB 42.100 42.100 42.687 -0.587 RESID 83 (D): H 8.590 8.590 8.900 -0.310 RESID 85 (Y): N 119.300 119.300 117.711 1.589 RESID 85 (Y): HA 4.600 4.600 4.561 0.039 RESID 85 (Y): C 176.100 176.100 176.063 0.037 RESID 85 (Y): CA 57.100 57.100 56.851 0.249 RESID 85 (Y): CB 37.900 37.900 37.717 0.183 RESID 85 (Y): H 7.650 7.650 8.267 -0.617 RESID 86 (G): N 108.500 108.500 107.729 0.771 RESID 86 (G): C 174.400 174.400 173.822 0.578 RESID 86 (G): CA 45.400 45.400 45.232 0.168 RESID 86 (G): H 8.120 8.120 8.044 0.076 RESID 87 (R): N 121.600 121.600 120.901 0.699 RESID 87 (R): HA 4.430 4.430 4.720 -0.290 RESID 87 (R): C 177.000 177.000 176.849 0.151 RESID 87 (R): CA 55.300 55.300 54.617 0.683 RESID 87 (R): CB 30.000 30.000 30.508 -0.508 RESID 87 (R): H 8.600 8.600 7.607 0.993 RESID 88 (G): N 108.000 108.000 111.476 -3.476 RESID 88 (G): C 171.800 171.800 173.031 -1.231 RESID 88 (G): CA 44.800 44.800 44.725 0.075 RESID 88 (G): H 8.780 8.780 8.540 0.240 RESID 89 (L): N 125.100 125.100 127.358 -2.258 RESID 89 (L): HA 5.190 5.190 4.547 0.643 RESID 89 (L): C 174.800 174.800 175.393 -0.593 RESID 89 (L): CA 52.800 52.800 53.998 -1.198 RESID 89 (L): CB 42.900 42.900 41.184 1.716 RESID 89 (L): H 8.220 8.220 8.605 -0.385 RESID 90 (A): N 119.900 119.900 124.148 -4.248 RESID 90 (A): HA 4.790 4.790 4.720 0.070 RESID 90 (A): C 177.000 177.000 175.781 1.219 RESID 90 (A): CA 50.800 50.800 50.388 0.412 RESID 90 (A): CB 23.700 23.700 22.073 1.627 RESID 90 (A): H 7.400 7.400 7.558 -0.158 RESID 91 (Y): N 122.400 122.400 119.147 3.253 RESID 91 (Y): HA 4.650 4.650 4.568 0.082 RESID 91 (Y): C 174.600 174.600 175.372 -0.772 RESID 91 (Y): CA 57.200 57.200 58.239 -1.039 RESID 91 (Y): CB 37.600 37.600 39.797 -2.197 RESID 91 (Y): H 9.000 9.000 8.954 0.046 RESID 92 (I): N 122.200 122.200 122.580 -0.380 RESID 92 (I): HA 4.950 4.950 4.930 0.020 RESID 92 (I): C 173.700 173.700 175.035 -1.335 RESID 92 (I): CA 58.700 58.700 59.925 -1.225 RESID 92 (I): CB 38.900 38.900 40.175 -1.275 RESID 92 (I): H 7.830 7.830 9.188 -1.358 RESID 93 (Y): N 126.200 126.200 126.238 -0.038 RESID 93 (Y): HA 5.080 5.080 5.357 -0.277 RESID 93 (Y): C 173.900 173.900 174.624 -0.724 RESID 93 (Y): CA 56.500 56.500 55.882 0.618 RESID 93 (Y): CB 41.500 41.500 40.752 0.748 RESID 93 (Y): H 9.540 9.540 9.326 0.214 RESID 94 (A): N 125.700 125.700 126.564 -0.864 RESID 94 (A): HA 4.960 4.960 4.536 0.424 RESID 94 (A): C 175.700 175.700 177.046 -1.346 RESID 94 (A): CA 49.700 49.700 50.563 -0.863 RESID 94 (A): CB 20.900 20.900 19.630 1.270 RESID 94 (A): H 9.230 9.230 9.192 0.038 RESID 95 (D): N 127.600 127.600 125.135 2.465 RESID 95 (D): HA 4.430 4.430 4.295 0.135 RESID 95 (D): C 176.100 176.100 176.474 -0.374 RESID 95 (D): CA 56.500 56.500 55.491 1.009 RESID 95 (D): CB 39.500 39.500 40.492 -0.993 RESID 95 (D): H 9.720 9.720 9.191 0.529 RESID 96 (G): N 103.000 103.000 104.703 -1.703 RESID 96 (G): C 173.800 173.800 173.934 -0.134 RESID 96 (G): CA 45.400 45.400 45.110 0.290 RESID 96 (G): H 9.420 9.420 8.307 1.113 RESID 97 (K): N 121.400 121.400 121.573 -0.173 RESID 97 (K): HA 4.670 4.670 4.473 0.197 RESID 97 (K): C 176.000 176.000 175.499 0.501 RESID 97 (K): CA 54.200 54.200 55.439 -1.239 RESID 97 (K): CB 33.100 33.100 33.578 -0.478 RESID 97 (K): H 7.870 7.870 7.808 0.062 RESID 98 (M): N 127.000 127.000 125.258 1.742 RESID 98 (M): HA 3.780 3.780 4.010 -0.230 RESID 98 (M): C 177.700 177.700 177.024 0.676 RESID 98 (M): CA 56.100 56.100 55.976 0.124 RESID 98 (M): CB 34.700 34.700 32.540 2.160 RESID 98 (M): H 9.280 9.280 9.003 0.277 RESID 99 (V): N 103.700 103.700 128.238 -24.538 RESID 99 (V): HA 3.730 3.730 3.451 0.279 RESID 99 (V): C 177.200 177.200 177.601 -0.401 RESID 99 (V): CA 66.100 66.100 66.371 -0.272 RESID 99 (V): CB 32.400 32.400 31.606 0.794 RESID 99 (V): H 10.190 10.190 8.777 1.413 RESID 100 (N): N 108.600 108.600 117.626 -9.026 RESID 100 (N): HA 4.080 4.080 4.225 -0.145 RESID 100 (N): C 174.200 174.200 177.058 -2.858 RESID 100 (N): CA 57.200 57.200 57.399 -0.199 RESID 100 (N): CB 34.700 34.700 37.731 -3.031 RESID 100 (N): H 9.670 9.670 7.741 1.929 RESID 101 (E): N 112.800 112.800 120.660 -7.860 RESID 101 (E): HA 3.660 3.660 3.945 -0.285 RESID 101 (E): C 176.100 176.100 178.010 -1.910 RESID 101 (E): CA 59.800 59.800 59.645 0.155 RESID 101 (E): CB 30.200 30.200 29.570 0.630 RESID 101 (E): H 6.150 6.150 8.005 -1.855 RESID 102 (A): N 122.600 122.600 122.718 -0.118 RESID 102 (A): HA 4.070 4.070 4.134 -0.064 RESID 102 (A): C 179.800 179.800 180.192 -0.392 RESID 102 (A): CA 55.300 55.300 55.354 -0.054 RESID 102 (A): CB 17.900 17.900 18.252 -0.352 RESID 102 (A): H 7.810 7.810 8.160 -0.350 RESID 103 (L): N 116.100 116.100 118.405 -2.305 RESID 103 (L): HA 3.280 3.280 4.108 -0.828 RESID 103 (L): C 178.900 178.900 179.133 -0.233 RESID 103 (L): CA 57.800 57.800 58.031 -0.231 RESID 103 (L): CB 45.500 45.500 41.671 3.829 RESID 103 (L): H 8.070 8.070 8.530 -0.460 RESID 104 (V): N 116.600 116.600 119.720 -3.120 RESID 104 (V): HA 3.870 3.870 4.059 -0.189 RESID 104 (V): C 180.300 180.300 179.384 0.916 RESID 104 (V): CA 65.000 65.000 65.999 -0.998 RESID 104 (V): CB 32.000 32.000 31.552 0.448 RESID 104 (V): H 6.890 6.890 7.663 -0.773 RESID 105 (R): N 122.400 122.400 120.039 2.361 RESID 105 (R): HA 4.130 4.130 4.052 0.078 RESID 105 (R): C 176.000 176.000 178.435 -2.435 RESID 105 (R): CA 57.000 57.000 58.592 -1.592 RESID 105 (R): CB 28.300 28.300 29.651 -1.351 RESID 105 (R): H 9.140 9.140 8.618 0.522 RESID 106 (Q): N 112.000 112.000 116.009 -4.009 RESID 106 (Q): HA 4.320 4.320 4.122 0.198 RESID 106 (Q): C 175.600 175.600 175.911 -0.311 RESID 106 (Q): CA 53.800 53.800 55.511 -1.712 RESID 106 (Q): CB 28.300 28.300 28.922 -0.622 RESID 106 (Q): H 7.120 7.120 8.078 -0.958 RESID 107 (G): N 107.100 107.100 106.291 0.809 RESID 107 (G): C 172.400 172.400 174.114 -1.714 RESID 107 (G): CA 46.300 46.300 46.106 0.194 RESID 107 (G): H 8.080 8.080 7.751 0.329 RESID 108 (L): N 115.100 115.100 117.234 -2.134 RESID 108 (L): HA 4.300 4.300 4.460 -0.160 RESID 108 (L): C 172.500 172.500 174.809 -2.309 RESID 108 (L): CA 53.300 53.300 53.977 -0.677 RESID 108 (L): CB 43.500 43.500 43.260 0.240 RESID 108 (L): H 7.810 7.810 8.655 -0.845 RESID 109 (A): N 112.900 112.900 119.614 -6.714 RESID 109 (A): HA 4.500 4.500 4.584 -0.084 RESID 109 (A): C 174.800 174.800 175.635 -0.835 RESID 109 (A): CA 49.900 49.900 50.807 -0.907 RESID 109 (A): CB 24.900 24.900 21.741 3.159 RESID 109 (A): H 6.950 6.950 7.417 -0.467 RESID 110 (K): N 117.700 117.700 121.528 -3.828 RESID 110 (K): HA 5.120 5.120 5.174 -0.054 RESID 110 (K): C 175.800 175.800 175.961 -0.161 RESID 110 (K): CA 53.800 53.800 54.643 -0.843 RESID 110 (K): CB 35.300 35.300 35.951 -0.651 RESID 110 (K): H 7.890 7.890 8.601 -0.711 RESID 111 (V): N 123.100 123.100 122.212 0.888 RESID 111 (V): HA 4.630 4.630 4.231 0.399 RESID 111 (V): C 176.500 176.500 174.971 1.529 RESID 111 (V): CA 63.100 63.100 62.694 0.406 RESID 111 (V): CB 30.600 30.600 32.378 -1.778 RESID 111 (V): H 9.180 9.180 9.442 -0.262 RESID 112 (A): N 131.500 131.500 129.272 2.228 RESID 112 (A): HA 4.150 4.150 4.539 -0.389 RESID 112 (A): C 173.300 173.300 176.015 -2.715 RESID 112 (A): CA 51.300 51.300 50.265 1.035 RESID 112 (A): CB 23.900 23.900 21.296 2.604 RESID 112 (A): H 8.000 8.000 8.304 -0.304 RESID 114 (V): N 123.100 123.100 126.652 -3.552 RESID 114 (V): HA 3.550 3.550 4.079 -0.529 RESID 114 (V): C 174.600 174.600 176.452 -1.852 RESID 114 (V): CA 62.000 62.000 63.343 -1.343 RESID 114 (V): CB 30.300 30.300 31.971 -1.671 RESID 114 (V): H 7.480 7.480 8.851 -1.371 RESID 115 (Y): N 130.100 130.100 131.723 -1.623 RESID 115 (Y): HA 4.940 4.940 4.509 0.431 RESID 115 (Y): C 175.700 175.700 174.554 1.146 RESID 115 (Y): CA 54.900 54.900 56.851 -1.951 RESID 115 (Y): CB 38.200 38.200 37.545 0.655 RESID 115 (Y): H 8.970 8.970 8.735 0.235 RESID 116 (K): N 125.400 125.400 127.629 -2.229 RESID 116 (K): HA 3.940 3.940 4.359 -0.419 RESID 116 (K): C 175.100 175.100 175.682 -0.582 RESID 116 (K): CA 56.400 56.400 55.201 1.199 RESID 116 (K): CB 31.600 31.600 31.993 -0.393 RESID 116 (K): H 8.770 8.770 7.684 1.086 RESID 117 (P): HA 4.620 4.620 4.474 0.146 RESID 117 (P): C 175.600 175.600 176.131 -0.531 RESID 117 (P): CA 64.100 64.100 63.175 0.925 RESID 117 (P): CB 32.600 32.600 32.031 0.569 RESID 118 (N): N 128.800 128.800 121.695 7.105 RESID 118 (N): HA 5.310 5.310 4.879 0.431 RESID 118 (N): C 174.500 174.500 174.109 0.391 RESID 118 (N): CA 51.600 51.600 53.521 -1.921 RESID 118 (N): CB 36.200 36.200 37.083 -0.883 RESID 118 (N): H 8.710 8.710 7.704 1.006 RESID 119 (N): N 117.600 117.600 118.626 -1.026 RESID 119 (N): HA 5.020 5.020 4.971 0.049 RESID 119 (N): C 177.500 177.500 174.153 3.347 RESID 119 (N): CA 51.900 51.900 52.887 -0.987 RESID 119 (N): CB 39.100 39.100 39.758 -0.658 RESID 119 (N): H 8.120 8.120 8.167 -0.047 RESID 120 (T): N 124.400 124.400 117.952 6.448 RESID 120 (T): HA 3.850 3.850 4.519 -0.669 RESID 120 (T): C 176.400 176.400 174.895 1.505 RESID 120 (T): CA 69.100 69.100 63.185 5.915 RESID 120 (T): CB 66.800 66.800 69.917 -3.117 RESID 120 (T): H 10.730 10.730 9.350 1.380 RESID 121 (H): N 113.400 113.400 118.974 -5.574 RESID 121 (H): HA 5.420 5.420 4.925 0.495 RESID 121 (H): C 174.800 174.800 175.654 -0.854 RESID 121 (H): CA 53.900 53.900 55.107 -1.207 RESID 121 (H): CB 29.400 29.400 30.790 -1.390 RESID 121 (H): H 6.860 6.860 7.970 -1.110 RESID 122 (E): N 120.200 120.200 120.441 -0.241 RESID 122 (E): HA 3.700 3.700 4.004 -0.304 RESID 122 (E): C 177.200 177.200 178.100 -0.900 RESID 122 (E): CA 61.200 61.200 60.231 0.969 RESID 122 (E): CB 29.900 29.900 28.749 1.151 RESID 122 (E): H 7.540 7.540 8.907 -1.367 RESID 123 (Q): N 117.200 117.200 118.639 -1.439 RESID 123 (Q): HA 3.970 3.970 4.090 -0.120 RESID 123 (Q): C 178.600 178.600 178.237 0.363 RESID 123 (Q): CA 59.500 59.500 58.372 1.128 RESID 123 (Q): CB 27.100 27.100 27.822 -0.722 RESID 123 (Q): H 8.920 8.920 8.476 0.444 RESID 124 (L): N 122.000 122.000 121.595 0.405 RESID 124 (L): HA 4.090 4.090 4.138 -0.048 RESID 124 (L): C 179.100 179.100 178.373 0.727 RESID 124 (L): CA 58.600 58.600 57.546 1.054 RESID 124 (L): CB 42.000 42.000 41.234 0.766 RESID 124 (L): H 7.940 7.940 7.343 0.597 RESID 125 (L): N 118.900 118.900 119.041 -0.141 RESID 125 (L): HA 4.000 4.000 3.986 0.014 RESID 125 (L): C 179.200 179.200 179.284 -0.084 RESID 125 (L): CA 58.900 58.900 58.057 0.843 RESID 125 (L): CB 41.100 41.100 41.461 -0.361 RESID 125 (L): H 8.030 8.030 7.618 0.412 RESID 126 (R): N 118.800 118.800 119.406 -0.606 RESID 126 (R): HA 4.030 4.030 3.943 0.087 RESID 126 (R): C 179.700 179.700 178.700 1.000 RESID 126 (R): CA 60.600 60.600 60.202 0.398 RESID 126 (R): CB 29.100 29.100 30.142 -1.042 RESID 126 (R): H 9.010 9.010 8.670 0.340 RESID 127 (K): N 122.700 122.700 119.266 3.434 RESID 127 (K): HA 4.150 4.150 4.057 0.093 RESID 127 (K): C 179.800 179.800 178.963 0.837 RESID 127 (K): CA 60.100 60.100 59.404 0.696 RESID 127 (K): CB 31.700 31.700 31.905 -0.205 RESID 127 (K): H 8.160 8.160 8.305 -0.145 RESID 128 (S): N 118.300 118.300 116.932 1.368 RESID 128 (S): HA 4.320 4.320 4.173 0.147 RESID 128 (S): C 175.500 175.500 176.268 -0.768 RESID 128 (S): CA 63.600 63.600 62.651 0.949 RESID 128 (S): CB 62.600 62.600 62.931 -0.331 RESID 128 (S): H 7.830 7.830 7.804 0.026 RESID 129 (E): N 125.200 125.200 123.234 1.966 RESID 129 (E): HA 3.900 3.900 4.038 -0.138 RESID 129 (E): C 177.400 177.400 178.014 -0.614 RESID 129 (E): CA 59.200 59.200 59.157 0.043 RESID 129 (E): CB 30.900 30.900 29.752 1.148 RESID 129 (E): H 8.580 8.580 8.157 0.423 RESID 130 (A): N 119.500 119.500 121.495 -1.995 RESID 130 (A): HA 3.850 3.850 3.830 0.020 RESID 130 (A): C 181.000 181.000 179.527 1.473 RESID 130 (A): CA 55.000 55.000 55.070 -0.070 RESID 130 (A): CB 17.600 17.600 17.872 -0.272 RESID 130 (A): H 7.950 7.950 7.788 0.162 RESID 131 (Q): N 118.600 118.600 119.093 -0.493 RESID 131 (Q): HA 3.990 3.990 3.972 0.018 RESID 131 (Q): C 177.200 177.200 177.992 -0.792 RESID 131 (Q): CA 58.800 58.800 58.827 -0.027 RESID 131 (Q): CB 28.000 28.000 28.649 -0.649 RESID 131 (Q): H 7.520 7.520 7.700 -0.180 RESID 132 (A): N 123.100 123.100 122.021 1.079 RESID 132 (A): HA 3.930 3.930 4.061 -0.131 RESID 132 (A): C 179.500 179.500 179.419 0.081 RESID 132 (A): CA 55.600 55.600 55.059 0.541 RESID 132 (A): CB 18.400 18.400 18.539 -0.139 RESID 132 (A): H 8.000 8.000 7.941 0.059 RESID 133 (K): N 117.200 117.200 117.677 -0.477 RESID 133 (K): HA 3.450 3.450 3.399 0.051 RESID 133 (K): C 180.800 180.800 179.017 1.783 RESID 133 (K): CA 59.500 59.500 59.337 0.163 RESID 133 (K): CB 32.200 32.200 32.058 0.142 RESID 133 (K): H 8.170 8.170 8.014 0.156 RESID 134 (K): N 122.600 122.600 117.789 4.811 RESID 134 (K): HA 3.960 3.960 3.984 -0.024 RESID 134 (K): C 178.700 178.700 178.832 -0.132 RESID 134 (K): CA 59.200 59.200 59.166 0.034 RESID 134 (K): CB 32.200 32.200 32.069 0.131 RESID 134 (K): H 7.830 7.830 7.670 0.160 RESID 135 (E): N 116.500 116.500 118.225 -1.725 RESID 135 (E): HA 4.030 4.030 4.263 -0.233 RESID 135 (E): C 174.500 174.500 176.112 -1.612 RESID 135 (E): CA 56.700 56.700 56.664 0.036 RESID 135 (E): CB 29.700 29.700 29.810 -0.110 RESID 135 (E): H 7.680 7.680 7.658 0.022 RESID 136 (K): N 116.800 116.800 116.615 0.185 RESID 136 (K): HA 3.540 3.540 4.056 -0.516 RESID 136 (K): C 175.000 175.000 176.200 -1.200 RESID 136 (K): CA 56.800 56.800 56.647 0.153 RESID 136 (K): CB 28.800 28.800 29.975 -1.175 RESID 136 (K): H 7.820 7.820 7.661 0.159 RESID 137 (L): N 117.000 117.000 117.883 -0.883 RESID 137 (L): HA 4.190 4.190 4.182 0.008 RESID 137 (L): C 178.500 178.500 178.470 0.030 RESID 137 (L): CA 55.000 55.000 54.984 0.016 RESID 137 (L): CB 44.000 44.000 41.936 2.064 RESID 137 (L): H 7.650 7.650 8.015 -0.365 RESID 138 (N): N 118.700 118.700 118.816 -0.116 RESID 138 (N): HA 3.730 3.730 4.308 -0.578 RESID 138 (N): C 176.300 176.300 178.097 -1.797 RESID 138 (N): CA 56.600 56.600 56.775 -0.175 RESID 138 (N): CB 38.700 38.700 38.608 0.092 RESID 138 (N): H 9.050 9.050 8.353 0.697 RESID 139 (I): N 123.800 123.800 113.693 10.107 RESID 139 (I): HA 3.380 3.380 3.909 -0.529 RESID 139 (I): C 176.700 176.700 176.289 0.411 RESID 139 (I): CA 65.700 65.700 62.935 2.765 RESID 139 (I): CB 37.000 37.000 37.106 -0.106 RESID 139 (I): H 8.350 8.350 7.999 0.351 RESID 140 (W): N 119.700 119.700 120.063 -0.363 RESID 140 (W): HA 4.940 4.940 4.789 0.151 RESID 140 (W): C 176.200 176.200 177.155 -0.955 RESID 140 (W): CA 54.900 54.900 56.759 -1.859 RESID 140 (W): CB 30.000 30.000 30.371 -0.371 RESID 140 (W): H 7.850 7.850 7.598 0.252 RESID 141 (S): N 116.100 116.100 115.007 1.093 RESID 141 (S): HA 4.220 4.220 4.513 -0.293 RESID 141 (S): C 175.200 175.200 174.848 0.352 RESID 141 (S): CA 59.800 59.800 58.689 1.111 RESID 141 (S): CB 64.600 64.600 62.787 1.813 RESID 141 (S): H 8.080 8.080 7.791 0.289 RESID 142 (E): N 121.200 121.200 121.868 -0.668 RESID 142 (E): HA 4.430 4.430 4.247 0.183 RESID 142 (E): C 176.200 176.200 177.320 -1.120 RESID 142 (E): CA 56.100 56.100 57.554 -1.454 RESID 142 (E): CB 30.500 30.500 29.720 0.780 RESID 142 (E): H 8.020 8.020 8.427 -0.407 RESID 143 (D): N 121.400 121.400 118.910 2.490 RESID 143 (D): HA 4.620 4.620 4.474 0.146 RESID 143 (D): C 176.100 176.100 175.893 0.207 RESID 143 (D): CA 54.800 54.800 55.195 -0.395 RESID 143 (D): CB 41.200 41.200 41.184 0.016 RESID 143 (D): H 8.370 8.370 8.341 0.029 RESID 144 (N): N 119.300 119.300 117.796 1.504 RESID 144 (N): HA 4.760 4.760 4.769 -0.009 RESID 144 (N): C 175.200 175.200 174.083 1.117 RESID 144 (N): CA 53.200 53.200 53.402 -0.202 RESID 144 (N): CB 39.000 39.000 39.232 -0.232 RESID 144 (N): H 8.400 8.400 8.682 -0.282 RESID 145 (A): N 124.300 124.300 122.758 1.542 RESID 145 (A): HA 4.310 4.310 4.564 -0.254 RESID 145 (A): C 177.700 177.700 177.151 0.549 RESID 145 (A): CA 53.300 53.300 50.720 2.580 RESID 145 (A): CB 19.200 19.200 20.442 -1.242 RESID 145 (A): H 8.240 8.240 7.795 0.445 RESID 146 (D): N 119.200 119.200 117.308 1.892 RESID 146 (D): HA 4.670 4.670 4.492 0.178 RESID 146 (D): C 176.400 176.400 176.436 -0.036 RESID 146 (D): CA 54.400 54.400 55.770 -1.370 RESID 146 (D): CB 41.200 41.200 40.936 0.264 RESID 146 (D): H 8.340 8.340 8.606 -0.266 RESID 147 (S): N 116.100 116.100 114.561 1.539 RESID 147 (S): HA 4.450 4.450 4.502 -0.052 RESID 147 (S): C 175.200 175.200 174.990 0.210 RESID 147 (S): CA 58.900 58.900 58.067 0.833 RESID 147 (S): CB 64.100 64.100 63.705 0.395 RESID 147 (S): H 8.220 8.220 8.050 0.170 RESID 148 (G): N 111.200 111.200 110.712 0.488 RESID 148 (G): C 173.400 173.400 174.076 -0.676 RESID 148 (G): CA 45.500 45.500 45.748 -0.248 RESID 148 (G): H 8.470 8.470 8.197 0.273 N HA C CA CB H RESID 3 (S): -1.707 0.222 ----- 1.349 4.107 0.253 RESID 4 (T): ----- -0.105 0.266 -1.046 0.855 ----- RESID 5 (K): -0.460 -0.260 -0.172 0.274 -1.491 0.099 RESID 6 (K): 6.111 0.502 0.632 -1.027 1.660 0.000 RESID 7 (L): 6.481 0.490 0.777 -1.595 -0.092 0.050 RESID 8 (H): 3.309 0.015 -0.277 0.871 -0.335 0.558 RESID 9 (K): -2.091 0.353 0.361 -0.396 1.283 -0.264 RESID 10 (E): -1.881 0.019 -1.591 0.529 1.679 0.294 RESID 11 (P): ----- 0.142 -0.216 -0.021 0.939 ----- RESID 12 (A): -5.915 -0.156 -0.275 0.987 1.162 -0.886 RESID 13 (T): -5.025 0.001 0.750 -0.970 -0.704 0.028 RESID 14 (L): -1.890 -0.111 0.975 1.326 -0.237 0.456 RESID 15 (I): 0.944 0.054 0.030 2.010 -0.546 -0.251 RESID 16 (K): -3.114 -0.123 -0.405 1.576 -1.740 -0.063 RESID 17 (A): 3.660 -0.331 -1.186 0.267 -1.289 0.978 RESID 18 (I): 0.853 -0.169 -1.537 1.381 -0.885 -0.500 RESID 19 (D): 3.952 0.028 -1.060 -0.452 -2.771 0.100 RESID 20 (G): -4.363 ----- -1.990 -0.126 ----- -0.295 RESID 21 (D): -7.745 0.259 -1.116 -2.946 -0.692 -0.325 RESID 22 (T): -3.320 0.203 0.338 -1.568 2.120 -0.204 RESID 23 (V): -2.028 -0.157 -1.190 0.709 1.025 0.055 RESID 24 (K): 4.998 0.069 0.327 0.606 -1.013 0.519 RESID 25 (L): 4.369 0.261 -0.216 -0.068 0.316 0.421 RESID 26 (M): 1.931 -0.015 0.695 -0.746 -2.050 0.623 RESID 27 (Y): 0.036 0.109 -0.998 0.563 1.519 -0.432 RESID 28 (K): -0.453 -0.175 0.909 -0.018 -0.763 0.069 RESID 29 (G): -0.234 ----- -0.858 0.668 ----- -0.059 RESID 30 (Q): -1.243 0.123 -0.294 0.003 1.873 0.001 RESID 31 (P): ----- -0.113 1.374 -0.201 -0.261 ----- RESID 32 (M): 0.037 -0.204 0.116 0.923 0.115 0.264 RESID 33 (T): 2.137 -0.576 -1.057 1.542 -0.428 0.292 RESID 34 (F): -0.095 -0.027 -0.466 0.224 -0.242 0.058 RESID 35 (R): 0.484 0.183 0.352 -3.137 -0.489 0.707 RESID 38 (L): ----- -0.190 -0.867 1.521 -4.097 ----- RESID 39 (V): -7.857 0.600 1.732 -1.293 0.745 -0.523 RESID 40 (D): -0.245 -0.103 -1.544 0.993 0.071 -0.196 RESID 41 (T): 1.714 0.213 ----- -0.998 0.376 -1.208 RESID 42 (P): ----- 0.022 ----- -0.230 2.239 ----- RESID 50 (G): ----- ----- 7.001 ----- ----- ----- RESID 51 (V): -4.692 0.228 1.670 1.118 ----- -0.518 RESID 54 (Y): ----- ----- 1.819 ----- ----- ----- RESID 55 (G): -5.642 ----- 2.376 3.060 ----- 1.020 RESID 57 (E): ----- -0.062 2.246 4.918 ----- ----- RESID 58 (A): 2.400 0.048 -0.730 0.849 0.295 0.429 RESID 59 (S): -2.979 -0.477 0.556 0.741 -0.046 0.152 RESID 60 (A): -1.085 -0.100 0.251 0.599 -0.262 0.850 RESID 61 (F): 1.942 -0.211 0.808 1.041 0.548 0.164 RESID 62 (T): 4.146 -0.212 -1.222 0.880 0.202 -0.131 RESID 63 (K): -1.922 -0.311 -1.855 0.631 0.901 0.213 RESID 64 (K): -0.732 -0.034 -0.585 -0.215 -0.551 -0.035 RESID 65 (M): -1.009 -0.226 0.811 1.113 -0.320 0.193 RESID 66 (V): -6.133 0.357 0.001 -0.440 -0.518 0.600 RESID 67 (E): 2.597 -0.136 0.309 0.502 -0.750 0.688 RESID 68 (N): -2.439 -0.072 0.127 -0.629 -0.811 -0.295 RESID 69 (A): -1.403 0.196 0.080 -1.335 0.432 -0.608 RESID 70 (K): 1.267 0.221 0.810 0.437 -0.990 1.073 RESID 71 (K): 2.919 0.119 0.122 -0.003 1.729 1.329 RESID 72 (I): 1.637 0.133 0.206 -1.618 -1.126 0.109 RESID 73 (E): -3.984 -0.066 -0.800 -0.650 2.789 -0.239 RESID 74 (V): -0.859 -0.404 -0.582 -0.082 1.125 0.402 RESID 75 (E): -1.482 0.038 0.159 0.562 3.581 -0.413 RESID 76 (F): -1.243 -0.307 -0.364 0.656 -0.345 0.007 RESID 77 (D): -0.784 0.398 0.490 -2.385 -0.976 0.876 RESID 78 (K): -0.757 -0.139 -0.305 0.215 1.306 1.684 RESID 79 (G): 2.629 ----- -0.523 -0.190 ----- 1.052 RESID 80 (Q): 3.786 -0.246 0.913 1.001 -0.786 0.421 RESID 81 (R): -0.228 0.243 0.154 -0.570 0.990 -0.092 RESID 82 (T): 1.813 0.664 0.873 -1.288 0.956 -0.156 RESID 83 (D): -0.772 0.063 0.860 -1.725 -0.587 -0.310 RESID 85 (Y): 1.589 0.039 0.037 0.249 0.183 -0.617 RESID 86 (G): 0.771 ----- 0.578 0.168 ----- 0.076 RESID 87 (R): 0.699 -0.290 0.151 0.683 -0.508 0.993 RESID 88 (G): -3.476 ----- -1.231 0.075 ----- 0.240 RESID 89 (L): -2.258 0.643 -0.593 -1.198 1.716 -0.385 RESID 90 (A): -4.248 0.070 1.219 0.412 1.627 -0.158 RESID 91 (Y): 3.253 0.082 -0.772 -1.039 -2.197 0.046 RESID 92 (I): -0.380 0.020 -1.335 -1.225 -1.275 -1.358 RESID 93 (Y): -0.038 -0.277 -0.724 0.618 0.748 0.214 RESID 94 (A): -0.864 0.424 -1.346 -0.863 1.270 0.038 RESID 95 (D): 2.465 0.135 -0.374 1.009 -0.993 0.529 RESID 96 (G): -1.703 ----- -0.134 0.290 ----- 1.113 RESID 97 (K): -0.173 0.197 0.501 -1.239 -0.478 0.062 RESID 98 (M): 1.742 -0.230 0.676 0.124 2.160 0.277 RESID 99 (V): -24.538 0.279 -0.401 -0.272 0.794 1.413 RESID 100 (N): -9.026 -0.145 -2.858 -0.199 -3.031 1.929 RESID 101 (E): -7.860 -0.285 -1.910 0.155 0.630 -1.855 RESID 102 (A): -0.118 -0.064 -0.392 -0.054 -0.352 -0.350 RESID 103 (L): -2.305 -0.828 -0.233 -0.231 3.829 -0.460 RESID 104 (V): -3.120 -0.189 0.916 -0.998 0.448 -0.773 RESID 105 (R): 2.361 0.078 -2.435 -1.592 -1.351 0.522 RESID 106 (Q): -4.009 0.198 -0.311 -1.712 -0.622 -0.958 RESID 107 (G): 0.809 ----- -1.714 0.194 ----- 0.329 RESID 108 (L): -2.134 -0.160 -2.309 -0.677 0.240 -0.845 RESID 109 (A): -6.714 -0.084 -0.835 -0.907 3.159 -0.467 RESID 110 (K): -3.828 -0.054 -0.161 -0.843 -0.651 -0.711 RESID 111 (V): 0.888 0.399 1.529 0.406 -1.778 -0.262 RESID 112 (A): 2.228 -0.389 -2.715 1.035 2.604 -0.304 RESID 114 (V): -3.552 -0.529 -1.852 -1.343 -1.671 -1.371 RESID 115 (Y): -1.623 0.431 1.146 -1.951 0.655 0.235 RESID 116 (K): -2.229 -0.419 -0.582 1.199 -0.393 1.086 RESID 117 (P): ----- 0.146 -0.531 0.925 0.569 ----- RESID 118 (N): 7.105 0.431 0.391 -1.921 -0.883 1.006 RESID 119 (N): -1.026 0.049 3.347 -0.987 -0.658 -0.047 RESID 120 (T): 6.448 -0.669 1.505 5.915 -3.117 1.380 RESID 121 (H): -5.574 0.495 -0.854 -1.207 -1.390 -1.110 RESID 122 (E): -0.241 -0.304 -0.900 0.969 1.151 -1.367 RESID 123 (Q): -1.439 -0.120 0.363 1.128 -0.722 0.444 RESID 124 (L): 0.405 -0.048 0.727 1.054 0.766 0.597 RESID 125 (L): -0.141 0.014 -0.084 0.843 -0.361 0.412 RESID 126 (R): -0.606 0.087 1.000 0.398 -1.042 0.340 RESID 127 (K): 3.434 0.093 0.837 0.696 -0.205 -0.145 RESID 128 (S): 1.368 0.147 -0.768 0.949 -0.331 0.026 RESID 129 (E): 1.966 -0.138 -0.614 0.043 1.148 0.423 RESID 130 (A): -1.995 0.020 1.473 -0.070 -0.272 0.162 RESID 131 (Q): -0.493 0.018 -0.792 -0.027 -0.649 -0.180 RESID 132 (A): 1.079 -0.131 0.081 0.541 -0.139 0.059 RESID 133 (K): -0.477 0.051 1.783 0.163 0.142 0.156 RESID 134 (K): 4.811 -0.024 -0.132 0.034 0.131 0.160 RESID 135 (E): -1.725 -0.233 -1.612 0.036 -0.110 0.022 RESID 136 (K): 0.185 -0.516 -1.200 0.153 -1.175 0.159 RESID 137 (L): -0.883 0.008 0.030 0.016 2.064 -0.365 RESID 138 (N): -0.116 -0.578 -1.797 -0.175 0.092 0.697 RESID 139 (I): 10.107 -0.529 0.411 2.765 -0.106 0.351 RESID 140 (W): -0.363 0.151 -0.955 -1.859 -0.371 0.252 RESID 141 (S): 1.093 -0.293 0.352 1.111 1.813 0.289 RESID 142 (E): -0.668 0.183 -1.120 -1.454 0.780 -0.407 RESID 143 (D): 2.490 0.146 0.207 -0.395 0.016 0.029 RESID 144 (N): 1.504 -0.009 1.117 -0.202 -0.232 -0.282 RESID 145 (A): 1.542 -0.254 0.549 2.580 -1.242 0.445 RESID 146 (D): 1.892 0.178 -0.036 -1.370 0.264 -0.266 RESID 147 (S): 1.539 -0.052 0.210 0.833 0.395 0.170 RESID 148 (G): 0.488 ----- -0.676 -0.248 ----- 0.273 DATA CS_STAT_INFO N RMS: 3.885 ppm Count: 124 Average Difference: 0.435 +/- 3.876 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 140 Average Difference: -0.011 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 130 Average Difference: 0.059 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 131 Average Difference: -0.068 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 120 Average Difference: -0.091 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 124 Average Difference: -0.090 +/- 0.621 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 116.307 3.993 RESID 2 (T): HA 4.430 4.430 4.579 -0.149 RESID 2 (T): C 174.400 174.400 173.875 0.525 RESID 2 (T): CA 62.100 62.100 62.092 0.008 RESID 2 (T): CB 69.900 69.900 68.013 1.887 RESID 2 (T): H 8.320 8.320 8.250 0.070 RESID 3 (S): N 118.700 118.700 121.651 -2.951 RESID 3 (S): HA 5.000 5.000 4.823 0.177 RESID 3 (S): CA 58.400 58.400 57.783 0.617 RESID 3 (S): CB 68.800 68.800 65.388 3.412 RESID 3 (S): H 8.520 8.520 8.333 0.187 RESID 4 (T): HA 4.380 4.380 4.661 -0.281 RESID 4 (T): C 174.400 174.400 174.434 -0.034 RESID 4 (T): CA 62.000 62.000 62.443 -0.443 RESID 4 (T): CB 69.700 69.700 69.596 0.104 RESID 5 (K): N 124.000 124.000 122.016 1.984 RESID 5 (K): HA 4.370 4.370 4.411 -0.041 RESID 5 (K): C 176.100 176.100 176.026 0.074 RESID 5 (K): CA 56.500 56.500 56.453 0.047 RESID 5 (K): CB 32.900 32.900 32.680 0.220 RESID 5 (K): H 8.320 8.320 8.178 0.142 RESID 6 (K): N 122.500 122.500 121.295 1.205 RESID 6 (K): HA 4.400 4.400 4.371 0.029 RESID 6 (K): C 176.200 176.200 175.883 0.317 RESID 6 (K): CA 55.900 55.900 55.729 0.171 RESID 6 (K): CB 33.600 33.600 32.868 0.732 RESID 6 (K): H 8.220 8.220 7.529 0.691 RESID 7 (L): N 122.200 122.200 125.415 -3.215 RESID 7 (L): HA 4.550 4.550 4.595 -0.045 RESID 7 (L): C 176.600 176.600 176.390 0.210 RESID 7 (L): CA 54.800 54.800 54.308 0.492 RESID 7 (L): CB 41.500 41.500 42.852 -1.352 RESID 7 (L): H 8.340 8.340 8.593 -0.253 RESID 8 (H): N 119.200 119.200 116.464 2.736 RESID 8 (H): HA 4.990 4.990 4.961 0.029 RESID 8 (H): C 173.700 173.700 174.066 -0.366 RESID 8 (H): CA 55.300 55.300 54.192 1.108 RESID 8 (H): CB 32.200 32.200 31.374 0.826 RESID 8 (H): H 8.860 8.860 8.259 0.601 RESID 9 (K): N 124.000 124.000 126.734 -2.734 RESID 9 (K): HA 4.840 4.840 4.352 0.488 RESID 9 (K): C 176.400 176.400 176.242 0.158 RESID 9 (K): CA 55.700 55.700 56.731 -1.031 RESID 9 (K): CB 34.700 34.700 33.182 1.518 RESID 9 (K): H 8.480 8.480 8.804 -0.324 RESID 10 (E): N 123.100 123.100 123.857 -0.757 RESID 10 (E): HA 5.060 5.060 5.004 0.056 RESID 10 (E): C 173.200 173.200 174.567 -1.367 RESID 10 (E): CA 53.400 53.400 53.005 0.395 RESID 10 (E): CB 33.000 33.000 31.281 1.719 RESID 10 (E): H 9.390 9.390 8.836 0.554 RESID 11 (P): HA 4.900 4.900 4.737 0.163 RESID 11 (P): C 175.400 175.400 175.548 -0.148 RESID 11 (P): CA 63.100 63.100 63.054 0.046 RESID 11 (P): CB 33.000 33.000 32.245 0.755 RESID 12 (A): N 119.700 119.700 124.527 -4.827 RESID 12 (A): HA 4.990 4.990 5.413 -0.423 RESID 12 (A): C 175.400 175.400 175.665 -0.265 RESID 12 (A): CA 51.600 51.600 50.772 0.828 RESID 12 (A): CB 24.600 24.600 23.430 1.170 RESID 12 (A): H 8.070 8.070 8.955 -0.885 RESID 13 (T): N 109.100 109.100 114.007 -4.907 RESID 13 (T): HA 4.700 4.700 4.643 0.057 RESID 13 (T): C 174.000 174.000 172.898 1.102 RESID 13 (T): CA 60.700 60.700 61.547 -0.847 RESID 13 (T): CB 71.600 71.600 72.277 -0.677 RESID 13 (T): H 8.090 8.090 8.025 0.065 RESID 14 (L): N 125.200 125.200 126.340 -1.140 RESID 14 (L): HA 4.140 4.140 4.263 -0.123 RESID 14 (L): C 176.700 176.700 175.493 1.207 RESID 14 (L): CA 56.800 56.800 56.048 0.752 RESID 14 (L): CB 42.900 42.900 42.856 0.044 RESID 14 (L): H 9.150 9.150 8.866 0.284 RESID 15 (I): N 125.200 125.200 123.348 1.852 RESID 15 (I): HA 4.220 4.220 4.172 0.048 RESID 15 (I): C 175.900 175.900 175.877 0.023 RESID 15 (I): CA 64.300 64.300 62.668 1.632 RESID 15 (I): CB 38.700 38.700 39.076 -0.376 RESID 15 (I): H 8.460 8.460 8.703 -0.243 RESID 16 (K): N 114.100 114.100 117.723 -3.623 RESID 16 (K): HA 4.460 4.460 4.558 -0.098 RESID 16 (K): C 174.000 174.000 174.117 -0.117 RESID 16 (K): CA 56.600 56.600 55.027 1.573 RESID 16 (K): CB 35.300 35.300 36.234 -0.934 RESID 16 (K): H 8.050 8.050 8.069 -0.019 RESID 17 (A): N 129.100 129.100 126.977 2.123 RESID 17 (A): HA 4.480 4.480 4.314 0.166 RESID 17 (A): C 175.700 175.700 176.573 -0.873 RESID 17 (A): CA 52.300 52.300 52.285 0.015 RESID 17 (A): CB 18.200 18.200 19.256 -1.056 RESID 17 (A): H 9.470 9.470 8.824 0.646 RESID 18 (I): N 123.500 123.500 122.898 0.602 RESID 18 (I): HA 4.110 4.110 4.400 -0.290 RESID 18 (I): C 175.100 175.100 176.582 -1.482 RESID 18 (I): CA 63.200 63.200 61.683 1.517 RESID 18 (I): CB 37.800 37.800 39.047 -1.247 RESID 18 (I): H 8.070 8.070 8.594 -0.524 RESID 19 (D): N 120.500 120.500 116.624 3.876 RESID 19 (D): HA 4.730 4.730 4.846 -0.116 RESID 19 (D): C 176.800 176.800 177.496 -0.696 RESID 19 (D): CA 53.400 53.400 53.106 0.294 RESID 19 (D): CB 40.100 40.100 42.946 -2.846 RESID 19 (D): H 8.290 8.290 8.027 0.263 RESID 20 (G): N 103.500 103.500 107.498 -3.998 RESID 20 (G): C 173.300 173.300 175.326 -2.026 RESID 20 (G): CA 47.700 47.700 47.578 0.122 RESID 20 (G): H 8.460 8.460 8.650 -0.190 RESID 21 (D): N 111.200 111.200 119.361 -8.161 RESID 21 (D): HA 4.850 4.850 4.642 0.208 RESID 21 (D): C 175.300 175.300 176.170 -0.870 RESID 21 (D): CA 52.100 52.100 54.423 -2.323 RESID 21 (D): CB 40.600 40.600 41.407 -0.807 RESID 21 (D): H 7.640 7.640 8.430 -0.790 RESID 22 (T): N 113.200 113.200 118.305 -5.105 RESID 22 (T): HA 5.700 5.700 5.540 0.160 RESID 22 (T): C 174.000 174.000 174.180 -0.180 RESID 22 (T): CA 61.000 61.000 62.877 -1.877 RESID 22 (T): CB 71.800 71.800 69.573 2.227 RESID 22 (T): H 7.610 7.610 7.868 -0.258 RESID 23 (V): N 118.000 118.000 121.176 -3.176 RESID 23 (V): HA 4.620 4.620 4.764 -0.144 RESID 23 (V): C 172.100 172.100 173.376 -1.276 RESID 23 (V): CA 60.100 60.100 60.005 0.095 RESID 23 (V): CB 36.200 36.200 35.445 0.755 RESID 23 (V): H 8.910 8.910 8.882 0.028 RESID 24 (K): N 127.000 127.000 124.933 2.067 RESID 24 (K): HA 5.440 5.440 5.107 0.333 RESID 24 (K): C 175.200 175.200 175.136 0.064 RESID 24 (K): CA 55.600 55.600 54.980 0.620 RESID 24 (K): CB 34.400 34.400 33.890 0.510 RESID 24 (K): H 9.470 9.470 9.028 0.442 RESID 25 (L): N 127.000 127.000 122.894 4.106 RESID 25 (L): HA 5.210 5.210 5.024 0.186 RESID 25 (L): C 174.500 174.500 175.049 -0.549 RESID 25 (L): CA 53.100 53.100 52.848 0.252 RESID 25 (L): CB 45.500 45.500 44.902 0.598 RESID 25 (L): H 9.380 9.380 8.846 0.534 RESID 26 (M): N 122.000 122.000 119.863 2.137 RESID 26 (M): HA 4.880 4.880 4.853 0.027 RESID 26 (M): C 175.100 175.100 174.551 0.549 RESID 26 (M): CA 54.700 54.700 55.347 -0.647 RESID 26 (M): CB 31.400 31.400 33.320 -1.920 RESID 26 (M): H 9.530 9.530 8.959 0.571 RESID 27 (Y): N 129.600 129.600 129.667 -0.067 RESID 27 (Y): HA 5.050 5.050 4.887 0.163 RESID 27 (Y): C 173.900 173.900 175.034 -1.134 RESID 27 (Y): CA 57.000 57.000 56.660 0.341 RESID 27 (Y): CB 41.700 41.700 39.426 2.274 RESID 27 (Y): H 9.040 9.040 9.429 -0.389 RESID 28 (K): N 127.600 127.600 128.355 -0.755 RESID 28 (K): HA 3.590 3.590 3.757 -0.167 RESID 28 (K): C 176.900 176.900 176.077 0.823 RESID 28 (K): CA 57.100 57.100 56.826 0.274 RESID 28 (K): CB 29.700 29.700 30.172 -0.472 RESID 28 (K): H 9.310 9.310 9.319 -0.009 RESID 29 (G): N 102.400 102.400 102.259 0.141 RESID 29 (G): C 173.600 173.600 174.144 -0.544 RESID 29 (G): CA 45.600 45.600 44.983 0.617 RESID 29 (G): H 8.450 8.450 8.626 -0.176 RESID 30 (Q): N 119.300 119.300 118.843 0.457 RESID 30 (Q): HA 5.030 5.030 4.886 0.144 RESID 30 (Q): C 173.200 173.200 173.171 0.029 RESID 30 (Q): CA 52.200 52.200 52.026 0.174 RESID 30 (Q): CB 31.200 31.200 29.233 1.967 RESID 30 (Q): H 7.820 7.820 7.747 0.073 RESID 31 (P): HA 4.880 4.880 4.968 -0.088 RESID 31 (P): C 177.400 177.400 176.110 1.290 RESID 31 (P): CA 62.600 62.600 63.033 -0.433 RESID 31 (P): CB 31.900 31.900 32.191 -0.291 RESID 32 (M): N 125.700 125.700 126.539 -0.839 RESID 32 (M): HA 4.670 4.670 4.806 -0.136 RESID 32 (M): C 174.600 174.600 174.270 0.330 RESID 32 (M): CA 55.800 55.800 54.886 0.914 RESID 32 (M): CB 37.200 37.200 37.143 0.057 RESID 32 (M): H 9.570 9.570 9.359 0.211 RESID 33 (T): N 123.600 123.600 122.988 0.612 RESID 33 (T): HA 4.510 4.510 5.053 -0.543 RESID 33 (T): C 173.100 173.100 174.142 -1.042 RESID 33 (T): CA 64.300 64.300 62.823 1.477 RESID 33 (T): CB 68.800 68.800 69.268 -0.468 RESID 33 (T): H 8.990 8.990 8.961 0.029 RESID 34 (F): N 126.100 126.100 127.172 -1.072 RESID 34 (F): HA 4.890 4.890 5.090 -0.200 RESID 34 (F): C 173.400 173.400 174.171 -0.771 RESID 34 (F): CA 57.300 57.300 57.222 0.078 RESID 34 (F): CB 41.900 41.900 40.819 1.081 RESID 34 (F): H 9.610 9.610 9.638 -0.028 RESID 35 (R): N 124.200 124.200 124.065 0.135 RESID 35 (R): HA 5.080 5.080 5.168 -0.088 RESID 35 (R): C 174.600 174.600 175.329 -0.729 RESID 35 (R): CA 52.100 52.100 55.181 -3.081 RESID 35 (R): CB 33.600 33.600 34.588 -0.988 RESID 35 (R): H 9.640 9.640 8.109 1.531 RESID 38 (L): HA 4.330 4.330 4.514 -0.184 RESID 38 (L): C 175.200 175.200 175.850 -0.650 RESID 38 (L): CA 56.600 56.600 54.171 2.429 RESID 38 (L): CB 40.100 40.100 42.252 -2.152 RESID 39 (V): N 104.500 104.500 112.439 -7.939 RESID 39 (V): HA 5.580 5.580 4.957 0.623 RESID 39 (V): C 175.600 175.600 173.501 2.099 RESID 39 (V): CA 57.800 57.800 58.833 -1.033 RESID 39 (V): CB 36.400 36.400 36.367 0.033 RESID 39 (V): H 6.920 6.920 7.015 -0.095 RESID 40 (D): N 121.500 121.500 120.634 0.866 RESID 40 (D): HA 5.260 5.260 5.236 0.024 RESID 40 (D): C 174.600 174.600 175.963 -1.363 RESID 40 (D): CA 54.100 54.100 52.940 1.160 RESID 40 (D): CB 44.100 44.100 43.924 0.176 RESID 40 (D): H 8.880 8.880 9.024 -0.144 RESID 41 (T): N 118.700 118.700 116.764 1.936 RESID 41 (T): HA 5.020 5.020 4.836 0.184 RESID 41 (T): CA 58.300 58.300 59.185 -0.885 RESID 41 (T): CB 68.900 68.900 68.882 0.018 RESID 41 (T): H 8.520 8.520 9.151 -0.631 RESID 42 (P): HA 4.440 4.440 4.413 0.027 RESID 42 (P): CA 62.200 62.200 63.126 -0.926 RESID 42 (P): CB 32.300 32.300 31.215 1.085 RESID 50 (G): C 179.800 179.800 174.252 5.548 RESID 51 (V): N 119.200 119.200 121.125 -1.925 RESID 51 (V): HA 4.160 4.160 3.806 0.354 RESID 51 (V): C 178.600 178.600 174.918 3.682 RESID 51 (V): CA 63.500 63.500 63.136 0.364 RESID 51 (V): H 7.820 7.820 8.001 -0.181 RESID 54 (Y): C 176.300 176.300 174.151 2.149 RESID 55 (G): N 108.900 108.900 110.723 -1.823 RESID 55 (G): C 174.300 174.300 173.200 1.100 RESID 55 (G): CA 48.400 48.400 43.007 5.393 RESID 55 (G): H 8.810 8.810 8.726 0.084 RESID 57 (E): HA 4.010 4.010 4.459 -0.449 RESID 57 (E): C 179.500 179.500 177.102 2.398 RESID 57 (E): CA 61.700 61.700 53.972 7.728 RESID 58 (A): N 125.000 125.000 122.135 2.865 RESID 58 (A): HA 4.170 4.170 4.032 0.138 RESID 58 (A): C 178.700 178.700 179.632 -0.932 RESID 58 (A): CA 55.800 55.800 55.406 0.394 RESID 58 (A): CB 18.200 18.200 18.603 -0.403 RESID 58 (A): H 8.940 8.940 8.803 0.137 RESID 59 (S): N 111.900 111.900 115.876 -3.976 RESID 59 (S): HA 3.740 3.740 4.316 -0.576 RESID 59 (S): C 177.100 177.100 176.773 0.327 RESID 59 (S): CA 62.000 62.000 62.114 -0.114 RESID 59 (S): CB 62.900 62.900 62.987 -0.087 RESID 59 (S): H 8.340 8.340 8.757 -0.417 RESID 60 (A): N 122.900 122.900 124.579 -1.679 RESID 60 (A): HA 4.070 4.070 4.032 0.038 RESID 60 (A): C 179.100 179.100 178.926 0.174 RESID 60 (A): CA 55.100 55.100 54.930 0.170 RESID 60 (A): CB 18.200 18.200 18.434 -0.234 RESID 60 (A): H 8.440 8.440 8.854 -0.414 RESID 61 (F): N 121.700 121.700 119.225 2.475 RESID 61 (F): HA 4.050 4.050 4.168 -0.118 RESID 61 (F): C 178.100 178.100 177.259 0.841 RESID 61 (F): CA 61.800 61.800 61.769 0.031 RESID 61 (F): CB 39.800 39.800 39.347 0.453 RESID 61 (F): H 8.190 8.190 7.991 0.199 RESID 62 (T): N 120.200 120.200 116.314 3.886 RESID 62 (T): HA 3.560 3.560 3.925 -0.365 RESID 62 (T): C 175.300 175.300 176.521 -1.221 RESID 62 (T): CA 67.600 67.600 66.996 0.604 RESID 62 (T): CB 68.400 68.400 68.424 -0.024 RESID 62 (T): H 8.540 8.540 8.324 0.216 RESID 63 (K): N 120.000 120.000 121.906 -1.906 RESID 63 (K): HA 3.560 3.560 3.861 -0.301 RESID 63 (K): C 176.800 176.800 178.737 -1.937 RESID 63 (K): CA 60.400 60.400 59.971 0.429 RESID 63 (K): CB 33.300 33.300 32.474 0.826 RESID 63 (K): H 7.910 7.910 8.382 -0.472 RESID 64 (K): N 117.200 117.200 117.797 -0.597 RESID 64 (K): HA 3.940 3.940 3.988 -0.048 RESID 64 (K): C 178.700 178.700 179.131 -0.431 RESID 64 (K): CA 59.200 59.200 59.611 -0.411 RESID 64 (K): CB 31.900 31.900 32.443 -0.543 RESID 64 (K): H 8.000 8.000 7.793 0.207 RESID 65 (M): N 116.200 116.200 117.533 -1.333 RESID 65 (M): HA 3.890 3.890 4.101 -0.211 RESID 65 (M): C 179.200 179.200 178.188 1.012 RESID 65 (M): CA 59.800 59.800 58.649 1.151 RESID 65 (M): CB 32.200 32.200 32.511 -0.311 RESID 65 (M): H 7.680 7.680 7.681 -0.001 RESID 66 (V): N 107.700 107.700 113.488 -5.788 RESID 66 (V): HA 4.150 4.150 3.980 0.170 RESID 66 (V): C 177.500 177.500 177.569 -0.069 RESID 66 (V): CA 64.300 64.300 64.515 -0.215 RESID 66 (V): CB 31.100 31.100 31.559 -0.459 RESID 66 (V): H 8.220 8.220 8.123 0.097 RESID 67 (E): N 121.000 121.000 118.764 2.236 RESID 67 (E): HA 3.960 3.960 4.161 -0.201 RESID 67 (E): C 178.000 178.000 177.641 0.359 RESID 67 (E): CA 59.200 59.200 58.396 0.804 RESID 67 (E): CB 29.100 29.100 29.977 -0.878 RESID 67 (E): H 8.750 8.750 7.951 0.799 RESID 68 (N): N 113.400 113.400 115.964 -2.564 RESID 68 (N): HA 4.660 4.660 4.715 -0.055 RESID 68 (N): C 174.600 174.600 174.364 0.236 RESID 68 (N): CA 53.400 53.400 53.535 -0.135 RESID 68 (N): CB 38.900 38.900 38.964 -0.064 RESID 68 (N): H 7.400 7.400 8.060 -0.660 RESID 69 (A): N 121.100 121.100 121.611 -0.511 RESID 69 (A): HA 4.490 4.490 4.214 0.276 RESID 69 (A): C 177.800 177.800 177.586 0.214 RESID 69 (A): CA 51.400 51.400 52.181 -0.781 RESID 69 (A): CB 19.200 19.200 19.425 -0.226 RESID 69 (A): H 6.680 6.680 6.961 -0.281 RESID 70 (K): N 125.700 125.700 121.724 3.976 RESID 70 (K): HA 4.370 4.370 4.199 0.171 RESID 70 (K): C 177.800 177.800 177.013 0.787 RESID 70 (K): CA 57.800 57.800 57.353 0.447 RESID 70 (K): CB 32.000 32.000 32.894 -0.894 RESID 70 (K): H 10.130 10.130 9.104 1.026 RESID 71 (K): N 121.300 121.300 115.840 5.460 RESID 71 (K): HA 4.660 4.660 4.573 0.087 RESID 71 (K): C 174.600 174.600 174.091 0.509 RESID 71 (K): CA 55.500 55.500 55.259 0.241 RESID 71 (K): CB 35.400 35.400 35.742 -0.342 RESID 71 (K): H 8.920 8.920 7.372 1.548 RESID 72 (I): N 128.900 128.900 122.881 6.019 RESID 72 (I): HA 5.240 5.240 5.163 0.077 RESID 72 (I): C 175.300 175.300 174.671 0.629 RESID 72 (I): CA 58.700 58.700 60.072 -1.372 RESID 72 (I): CB 38.100 38.100 40.741 -2.641 RESID 72 (I): H 8.960 8.960 8.306 0.654 RESID 73 (E): N 123.100 123.100 126.639 -3.539 RESID 73 (E): HA 5.240 5.240 5.276 -0.036 RESID 73 (E): C 174.900 174.900 175.448 -0.548 RESID 73 (E): CA 53.600 53.600 54.339 -0.739 RESID 73 (E): CB 36.200 36.200 33.259 2.941 RESID 73 (E): H 8.810 8.810 9.042 -0.232 RESID 74 (V): N 117.300 117.300 119.135 -1.835 RESID 74 (V): HA 4.550 4.550 4.733 -0.183 RESID 74 (V): C 174.000 174.000 174.299 -0.299 RESID 74 (V): CA 59.500 59.500 59.934 -0.434 RESID 74 (V): CB 34.200 34.200 33.171 1.029 RESID 74 (V): H 9.510 9.510 9.023 0.487 RESID 75 (E): N 126.900 126.900 128.244 -1.344 RESID 75 (E): HA 5.160 5.160 5.108 0.052 RESID 75 (E): C 175.600 175.600 175.598 0.002 RESID 75 (E): CA 54.500 54.500 53.858 0.643 RESID 75 (E): CB 35.900 35.900 32.212 3.688 RESID 75 (E): H 8.860 8.860 9.083 -0.223 RESID 76 (F): N 126.400 126.400 126.899 -0.499 RESID 76 (F): HA 4.740 4.740 4.829 -0.089 RESID 76 (F): C 175.600 175.600 175.995 -0.395 RESID 76 (F): CA 59.500 59.500 58.855 0.645 RESID 76 (F): CB 39.700 39.700 39.984 -0.284 RESID 76 (F): H 8.770 8.770 8.293 0.477 RESID 77 (D): N 123.000 123.000 122.568 0.432 RESID 77 (D): HA 5.310 5.310 4.940 0.370 RESID 77 (D): C 177.600 177.600 176.522 1.078 RESID 77 (D): CA 51.800 51.800 54.205 -2.405 RESID 77 (D): CB 42.900 42.900 43.588 -0.688 RESID 77 (D): H 9.310 9.310 8.854 0.456 RESID 78 (K): N 119.100 119.100 118.671 0.429 RESID 78 (K): HA 4.240 4.240 4.460 -0.220 RESID 78 (K): C 177.100 177.100 176.093 1.007 RESID 78 (K): CA 57.700 57.700 57.339 0.361 RESID 78 (K): CB 33.400 33.400 32.145 1.256 RESID 78 (K): H 10.360 10.360 8.723 1.637 RESID 79 (G): N 111.100 111.100 109.161 1.939 RESID 79 (G): C 173.600 173.600 173.507 0.093 RESID 79 (G): CA 44.500 44.500 44.223 0.277 RESID 79 (G): H 8.680 8.680 7.709 0.971 RESID 80 (Q): N 124.800 124.800 120.729 4.071 RESID 80 (Q): HA 4.140 4.140 4.303 -0.163 RESID 80 (Q): C 176.900 176.900 175.938 0.962 RESID 80 (Q): CA 57.200 57.200 56.212 0.988 RESID 80 (Q): CB 29.200 29.200 29.389 -0.189 RESID 80 (Q): H 8.800 8.800 8.319 0.481 RESID 81 (R): N 120.700 120.700 122.155 -1.455 RESID 81 (R): HA 4.620 4.620 4.269 0.351 RESID 81 (R): C 176.200 176.200 175.257 0.943 RESID 81 (R): CA 57.500 57.500 58.187 -0.687 RESID 81 (R): CB 32.000 32.000 30.886 1.114 RESID 81 (R): H 8.640 8.640 8.668 -0.028 RESID 82 (T): N 107.900 107.900 107.298 0.602 RESID 82 (T): HA 5.540 5.540 4.953 0.587 RESID 82 (T): C 174.600 174.600 173.769 0.831 RESID 82 (T): CA 58.400 58.400 59.808 -1.408 RESID 82 (T): CB 72.500 72.500 71.506 0.994 RESID 82 (T): H 7.300 7.300 7.365 -0.065 RESID 83 (D): N 121.300 121.300 121.326 -0.026 RESID 83 (D): HA 4.660 4.660 4.509 0.151 RESID 83 (D): C 179.000 179.000 178.338 0.662 RESID 83 (D): CA 51.700 51.700 53.141 -1.441 RESID 83 (D): CB 42.100 42.100 43.017 -0.917 RESID 83 (D): H 8.590 8.590 8.812 -0.222 RESID 85 (Y): N 119.300 119.300 118.626 0.674 RESID 85 (Y): HA 4.600 4.600 4.533 0.067 RESID 85 (Y): C 176.100 176.100 175.521 0.579 RESID 85 (Y): CA 57.100 57.100 56.693 0.407 RESID 85 (Y): CB 37.900 37.900 38.025 -0.125 RESID 85 (Y): H 7.650 7.650 8.276 -0.626 RESID 86 (G): N 108.500 108.500 108.250 0.250 RESID 86 (G): C 174.400 174.400 174.115 0.285 RESID 86 (G): CA 45.400 45.400 45.247 0.153 RESID 86 (G): H 8.120 8.120 7.877 0.243 RESID 87 (R): N 121.600 121.600 119.273 2.327 RESID 87 (R): HA 4.430 4.430 4.958 -0.528 RESID 87 (R): C 177.000 177.000 176.601 0.399 RESID 87 (R): CA 55.300 55.300 53.261 2.039 RESID 87 (R): CB 30.000 30.000 30.699 -0.699 RESID 87 (R): H 8.600 8.600 7.290 1.310 RESID 88 (G): N 108.000 108.000 110.053 -2.053 RESID 88 (G): C 171.800 171.800 172.660 -0.860 RESID 88 (G): CA 44.800 44.800 44.323 0.477 RESID 88 (G): H 8.780 8.780 8.658 0.122 RESID 89 (L): N 125.100 125.100 124.266 0.834 RESID 89 (L): HA 5.190 5.190 4.664 0.526 RESID 89 (L): C 174.800 174.800 175.084 -0.284 RESID 89 (L): CA 52.800 52.800 53.901 -1.101 RESID 89 (L): CB 42.900 42.900 41.711 1.189 RESID 89 (L): H 8.220 8.220 8.632 -0.412 RESID 90 (A): N 119.900 119.900 124.295 -4.395 RESID 90 (A): HA 4.790 4.790 4.633 0.157 RESID 90 (A): C 177.000 177.000 175.555 1.445 RESID 90 (A): CA 50.800 50.800 50.565 0.235 RESID 90 (A): CB 23.700 23.700 22.126 1.574 RESID 90 (A): H 7.400 7.400 8.012 -0.612 RESID 91 (Y): N 122.400 122.400 118.720 3.680 RESID 91 (Y): HA 4.650 4.650 4.747 -0.097 RESID 91 (Y): C 174.600 174.600 175.632 -1.032 RESID 91 (Y): CA 57.200 57.200 57.759 -0.559 RESID 91 (Y): CB 37.600 37.600 39.128 -1.528 RESID 91 (Y): H 9.000 9.000 8.897 0.103 RESID 92 (I): N 122.200 122.200 124.195 -1.995 RESID 92 (I): HA 4.950 4.950 4.646 0.304 RESID 92 (I): C 173.700 173.700 175.139 -1.439 RESID 92 (I): CA 58.700 58.700 60.443 -1.743 RESID 92 (I): CB 38.900 38.900 39.490 -0.590 RESID 92 (I): H 7.830 7.830 9.354 -1.524 RESID 93 (Y): N 126.200 126.200 126.877 -0.677 RESID 93 (Y): HA 5.080 5.080 5.263 -0.183 RESID 93 (Y): C 173.900 173.900 174.736 -0.836 RESID 93 (Y): CA 56.500 56.500 55.937 0.563 RESID 93 (Y): CB 41.500 41.500 40.278 1.222 RESID 93 (Y): H 9.540 9.540 9.392 0.148 RESID 94 (A): N 125.700 125.700 126.553 -0.853 RESID 94 (A): HA 4.960 4.960 4.602 0.358 RESID 94 (A): C 175.700 175.700 177.177 -1.477 RESID 94 (A): CA 49.700 49.700 50.270 -0.570 RESID 94 (A): CB 20.900 20.900 19.916 0.984 RESID 94 (A): H 9.230 9.230 9.215 0.015 RESID 95 (D): N 127.600 127.600 125.758 1.842 RESID 95 (D): HA 4.430 4.430 4.297 0.133 RESID 95 (D): C 176.100 176.100 176.115 -0.015 RESID 95 (D): CA 56.500 56.500 55.670 0.830 RESID 95 (D): CB 39.500 39.500 40.494 -0.994 RESID 95 (D): H 9.720 9.720 9.388 0.332 RESID 96 (G): N 103.000 103.000 103.188 -0.188 RESID 96 (G): C 173.800 173.800 174.182 -0.382 RESID 96 (G): CA 45.400 45.400 45.160 0.240 RESID 96 (G): H 9.420 9.420 8.693 0.727 RESID 97 (K): N 121.400 121.400 122.108 -0.708 RESID 97 (K): HA 4.670 4.670 4.637 0.033 RESID 97 (K): C 176.000 176.000 176.040 -0.040 RESID 97 (K): CA 54.200 54.200 54.553 -0.353 RESID 97 (K): CB 33.100 33.100 33.532 -0.432 RESID 97 (K): H 7.870 7.870 7.997 -0.127 RESID 98 (M): N 127.000 127.000 124.852 2.148 RESID 98 (M): HA 3.780 3.780 4.099 -0.319 RESID 98 (M): C 177.700 177.700 177.523 0.177 RESID 98 (M): CA 56.100 56.100 56.603 -0.503 RESID 98 (M): CB 34.700 34.700 31.962 2.738 RESID 98 (M): H 9.280 9.280 8.829 0.451 RESID 99 (V): N 103.700 103.700 126.075 -22.375 RESID 99 (V): HA 3.730 3.730 3.688 0.042 RESID 99 (V): C 177.200 177.200 177.705 -0.505 RESID 99 (V): CA 66.100 66.100 66.859 -0.759 RESID 99 (V): CB 32.400 32.400 31.566 0.834 RESID 99 (V): H 10.190 10.190 8.980 1.210 RESID 100 (N): N 108.600 108.600 118.167 -9.567 RESID 100 (N): HA 4.080 4.080 4.249 -0.169 RESID 100 (N): C 174.200 174.200 177.314 -3.114 RESID 100 (N): CA 57.200 57.200 57.244 -0.044 RESID 100 (N): CB 34.700 34.700 37.775 -3.075 RESID 100 (N): H 9.670 9.670 7.661 2.009 RESID 101 (E): N 112.800 112.800 120.549 -7.749 RESID 101 (E): HA 3.660 3.660 3.911 -0.251 RESID 101 (E): C 176.100 176.100 177.988 -1.888 RESID 101 (E): CA 59.800 59.800 59.678 0.122 RESID 101 (E): CB 30.200 30.200 29.578 0.622 RESID 101 (E): H 6.150 6.150 8.133 -1.983 RESID 102 (A): N 122.600 122.600 122.605 -0.005 RESID 102 (A): HA 4.070 4.070 4.095 -0.025 RESID 102 (A): C 179.800 179.800 180.021 -0.221 RESID 102 (A): CA 55.300 55.300 55.259 0.041 RESID 102 (A): CB 17.900 17.900 18.433 -0.533 RESID 102 (A): H 7.810 7.810 8.017 -0.207 RESID 103 (L): N 116.100 116.100 118.219 -2.119 RESID 103 (L): HA 3.280 3.280 3.672 -0.392 RESID 103 (L): C 178.900 178.900 179.028 -0.128 RESID 103 (L): CA 57.800 57.800 57.798 0.002 RESID 103 (L): CB 45.500 45.500 41.601 3.899 RESID 103 (L): H 8.070 8.070 8.569 -0.499 RESID 104 (V): N 116.600 116.600 119.287 -2.687 RESID 104 (V): HA 3.870 3.870 3.873 -0.003 RESID 104 (V): C 180.300 180.300 178.928 1.372 RESID 104 (V): CA 65.000 65.000 66.199 -1.199 RESID 104 (V): CB 32.000 32.000 31.709 0.291 RESID 104 (V): H 6.890 6.890 7.882 -0.992 RESID 105 (R): N 122.400 122.400 117.525 4.875 RESID 105 (R): HA 4.130 4.130 4.477 -0.347 RESID 105 (R): C 176.000 176.000 177.738 -1.738 RESID 105 (R): CA 57.000 57.000 56.825 0.175 RESID 105 (R): CB 28.300 28.300 29.046 -0.746 RESID 105 (R): H 9.140 9.140 8.452 0.688 RESID 106 (Q): N 112.000 112.000 118.736 -6.736 RESID 106 (Q): HA 4.320 4.320 4.308 0.012 RESID 106 (Q): C 175.600 175.600 175.794 -0.194 RESID 106 (Q): CA 53.800 53.800 54.791 -0.991 RESID 106 (Q): CB 28.300 28.300 29.550 -1.250 RESID 106 (Q): H 7.120 7.120 7.916 -0.796 RESID 107 (G): N 107.100 107.100 107.147 -0.047 RESID 107 (G): C 172.400 172.400 173.977 -1.577 RESID 107 (G): CA 46.300 46.300 46.117 0.183 RESID 107 (G): H 8.080 8.080 7.763 0.317 RESID 108 (L): N 115.100 115.100 117.149 -2.049 RESID 108 (L): HA 4.300 4.300 4.448 -0.148 RESID 108 (L): C 172.500 172.500 174.496 -1.996 RESID 108 (L): CA 53.300 53.300 53.802 -0.502 RESID 108 (L): CB 43.500 43.500 42.994 0.506 RESID 108 (L): H 7.810 7.810 8.632 -0.822 RESID 109 (A): N 112.900 112.900 119.748 -6.848 RESID 109 (A): HA 4.500 4.500 4.539 -0.039 RESID 109 (A): C 174.800 174.800 175.153 -0.353 RESID 109 (A): CA 49.900 49.900 50.907 -1.007 RESID 109 (A): CB 24.900 24.900 21.949 2.951 RESID 109 (A): H 6.950 6.950 7.358 -0.408 RESID 110 (K): N 117.700 117.700 119.965 -2.265 RESID 110 (K): HA 5.120 5.120 4.948 0.172 RESID 110 (K): C 175.800 175.800 175.940 -0.140 RESID 110 (K): CA 53.800 53.800 54.647 -0.847 RESID 110 (K): CB 35.300 35.300 34.648 0.652 RESID 110 (K): H 7.890 7.890 8.202 -0.312 RESID 111 (V): N 123.100 123.100 123.435 -0.335 RESID 111 (V): HA 4.630 4.630 4.127 0.503 RESID 111 (V): C 176.500 176.500 175.633 0.867 RESID 111 (V): CA 63.100 63.100 62.679 0.420 RESID 111 (V): CB 30.600 30.600 31.388 -0.788 RESID 111 (V): H 9.180 9.180 9.101 0.079 RESID 112 (A): N 131.500 131.500 130.504 0.996 RESID 112 (A): HA 4.150 4.150 4.492 -0.342 RESID 112 (A): C 173.300 173.300 176.163 -2.863 RESID 112 (A): CA 51.300 51.300 50.200 1.100 RESID 112 (A): CB 23.900 23.900 21.448 2.452 RESID 112 (A): H 8.000 8.000 8.211 -0.211 RESID 114 (V): N 123.100 123.100 123.291 -0.191 RESID 114 (V): HA 3.550 3.550 3.770 -0.220 RESID 114 (V): C 174.600 174.600 176.167 -1.567 RESID 114 (V): CA 62.000 62.000 62.516 -0.516 RESID 114 (V): CB 30.300 30.300 31.979 -1.679 RESID 114 (V): H 7.480 7.480 7.829 -0.349 RESID 115 (Y): N 130.100 130.100 128.196 1.904 RESID 115 (Y): HA 4.940 4.940 4.669 0.271 RESID 115 (Y): C 175.700 175.700 175.055 0.645 RESID 115 (Y): CA 54.900 54.900 56.045 -1.145 RESID 115 (Y): CB 38.200 38.200 36.800 1.400 RESID 115 (Y): H 8.970 8.970 8.729 0.241 RESID 116 (K): N 125.400 125.400 125.607 -0.207 RESID 116 (K): HA 3.940 3.940 4.412 -0.472 RESID 116 (K): C 175.100 175.100 175.864 -0.764 RESID 116 (K): CA 56.400 56.400 55.778 0.623 RESID 116 (K): CB 31.600 31.600 32.364 -0.764 RESID 116 (K): H 8.770 8.770 8.414 0.356 RESID 117 (P): HA 4.620 4.620 4.623 -0.003 RESID 117 (P): C 175.600 175.600 176.054 -0.454 RESID 117 (P): CA 64.100 64.100 63.074 1.026 RESID 117 (P): CB 32.600 32.600 31.979 0.621 RESID 118 (N): N 128.800 128.800 121.911 6.889 RESID 118 (N): HA 5.310 5.310 5.069 0.241 RESID 118 (N): C 174.500 174.500 174.187 0.313 RESID 118 (N): CA 51.600 51.600 53.423 -1.823 RESID 118 (N): CB 36.200 36.200 37.161 -0.961 RESID 118 (N): H 8.710 8.710 8.311 0.399 RESID 119 (N): N 117.600 117.600 118.665 -1.065 RESID 119 (N): HA 5.020 5.020 4.948 0.072 RESID 119 (N): C 177.500 177.500 176.333 1.167 RESID 119 (N): CA 51.900 51.900 53.033 -1.133 RESID 119 (N): CB 39.100 39.100 39.361 -0.261 RESID 119 (N): H 8.120 8.120 8.284 -0.164 RESID 120 (T): N 124.400 124.400 119.535 4.865 RESID 120 (T): HA 3.850 3.850 3.975 -0.125 RESID 120 (T): C 176.400 176.400 175.299 1.101 RESID 120 (T): CA 69.100 69.100 66.954 2.146 RESID 120 (T): CB 66.800 66.800 68.573 -1.773 RESID 120 (T): H 10.730 10.730 9.222 1.508 RESID 121 (H): N 113.400 113.400 117.294 -3.894 RESID 121 (H): HA 5.420 5.420 4.868 0.552 RESID 121 (H): C 174.800 174.800 175.113 -0.313 RESID 121 (H): CA 53.900 53.900 55.040 -1.140 RESID 121 (H): CB 29.400 29.400 30.285 -0.885 RESID 121 (H): H 6.860 6.860 8.083 -1.223 RESID 122 (E): N 120.200 120.200 121.859 -1.659 RESID 122 (E): HA 3.700 3.700 3.908 -0.208 RESID 122 (E): C 177.200 177.200 177.909 -0.709 RESID 122 (E): CA 61.200 61.200 60.575 0.625 RESID 122 (E): CB 29.900 29.900 29.716 0.184 RESID 122 (E): H 7.540 7.540 7.835 -0.295 RESID 123 (Q): N 117.200 117.200 117.174 0.026 RESID 123 (Q): HA 3.970 3.970 4.094 -0.124 RESID 123 (Q): C 178.600 178.600 178.358 0.242 RESID 123 (Q): CA 59.500 59.500 58.561 0.939 RESID 123 (Q): CB 27.100 27.100 27.649 -0.549 RESID 123 (Q): H 8.920 8.920 8.580 0.340 RESID 124 (L): N 122.000 122.000 122.032 -0.032 RESID 124 (L): HA 4.090 4.090 4.158 -0.068 RESID 124 (L): C 179.100 179.100 178.552 0.548 RESID 124 (L): CA 58.600 58.600 57.461 1.139 RESID 124 (L): CB 42.000 42.000 41.192 0.808 RESID 124 (L): H 7.940 7.940 7.667 0.273 RESID 125 (L): N 118.900 118.900 119.286 -0.386 RESID 125 (L): HA 4.000 4.000 3.959 0.041 RESID 125 (L): C 179.200 179.200 179.218 -0.018 RESID 125 (L): CA 58.900 58.900 58.067 0.833 RESID 125 (L): CB 41.100 41.100 41.381 -0.281 RESID 125 (L): H 8.030 8.030 8.065 -0.035 RESID 126 (R): N 118.800 118.800 119.342 -0.542 RESID 126 (R): HA 4.030 4.030 3.980 0.050 RESID 126 (R): C 179.700 179.700 178.237 1.463 RESID 126 (R): CA 60.600 60.600 59.882 0.718 RESID 126 (R): CB 29.100 29.100 30.044 -0.944 RESID 126 (R): H 9.010 9.010 8.579 0.431 RESID 127 (K): N 122.700 122.700 120.009 2.691 RESID 127 (K): HA 4.150 4.150 4.012 0.138 RESID 127 (K): C 179.800 179.800 178.942 0.858 RESID 127 (K): CA 60.100 60.100 59.743 0.357 RESID 127 (K): CB 31.700 31.700 32.262 -0.562 RESID 127 (K): H 8.160 8.160 8.082 0.078 RESID 128 (S): N 118.300 118.300 115.346 2.954 RESID 128 (S): HA 4.320 4.320 4.134 0.186 RESID 128 (S): C 175.500 175.500 176.154 -0.654 RESID 128 (S): CA 63.600 63.600 62.533 1.067 RESID 128 (S): CB 62.600 62.600 62.906 -0.306 RESID 128 (S): H 7.830 7.830 7.997 -0.167 RESID 129 (E): N 125.200 125.200 123.237 1.963 RESID 129 (E): HA 3.900 3.900 3.995 -0.095 RESID 129 (E): C 177.400 177.400 178.173 -0.773 RESID 129 (E): CA 59.200 59.200 59.245 -0.045 RESID 129 (E): CB 30.900 30.900 29.752 1.148 RESID 129 (E): H 8.580 8.580 8.196 0.384 RESID 130 (A): N 119.500 119.500 121.406 -1.906 RESID 130 (A): HA 3.850 3.850 3.861 -0.011 RESID 130 (A): C 181.000 181.000 179.947 1.053 RESID 130 (A): CA 55.000 55.000 55.031 -0.030 RESID 130 (A): CB 17.600 17.600 17.937 -0.337 RESID 130 (A): H 7.950 7.950 8.227 -0.277 RESID 131 (Q): N 118.600 118.600 118.956 -0.356 RESID 131 (Q): HA 3.990 3.990 4.033 -0.043 RESID 131 (Q): C 177.200 177.200 178.154 -0.954 RESID 131 (Q): CA 58.800 58.800 58.216 0.584 RESID 131 (Q): CB 28.000 28.000 28.339 -0.339 RESID 131 (Q): H 7.520 7.520 7.772 -0.252 RESID 132 (A): N 123.100 123.100 122.042 1.058 RESID 132 (A): HA 3.930 3.930 4.028 -0.098 RESID 132 (A): C 179.500 179.500 179.567 -0.067 RESID 132 (A): CA 55.600 55.600 55.210 0.390 RESID 132 (A): CB 18.400 18.400 18.447 -0.047 RESID 132 (A): H 8.000 8.000 8.090 -0.090 RESID 133 (K): N 117.200 117.200 117.336 -0.136 RESID 133 (K): HA 3.450 3.450 3.603 -0.153 RESID 133 (K): C 180.800 180.800 179.006 1.794 RESID 133 (K): CA 59.500 59.500 59.175 0.325 RESID 133 (K): CB 32.200 32.200 32.109 0.091 RESID 133 (K): H 8.170 8.170 8.101 0.069 RESID 134 (K): N 122.600 122.600 117.770 4.830 RESID 134 (K): HA 3.960 3.960 4.120 -0.160 RESID 134 (K): C 178.700 178.700 178.453 0.247 RESID 134 (K): CA 59.200 59.200 58.488 0.712 RESID 134 (K): CB 32.200 32.200 32.244 -0.044 RESID 134 (K): H 7.830 7.830 7.602 0.228 RESID 135 (E): N 116.500 116.500 117.326 -0.826 RESID 135 (E): HA 4.030 4.030 4.417 -0.387 RESID 135 (E): C 174.500 174.500 175.048 -0.548 RESID 135 (E): CA 56.700 56.700 56.032 0.668 RESID 135 (E): CB 29.700 29.700 29.827 -0.127 RESID 135 (E): H 7.680 7.680 7.610 0.070 RESID 136 (K): N 116.800 116.800 116.755 0.045 RESID 136 (K): HA 3.540 3.540 4.158 -0.618 RESID 136 (K): C 175.000 175.000 176.210 -1.210 RESID 136 (K): CA 56.800 56.800 56.589 0.211 RESID 136 (K): CB 28.800 28.800 29.938 -1.138 RESID 136 (K): H 7.820 7.820 7.401 0.419 RESID 137 (L): N 117.000 117.000 118.182 -1.182 RESID 137 (L): HA 4.190 4.190 4.195 -0.005 RESID 137 (L): C 178.500 178.500 178.419 0.081 RESID 137 (L): CA 55.000 55.000 55.119 -0.119 RESID 137 (L): CB 44.000 44.000 41.939 2.061 RESID 137 (L): H 7.650 7.650 8.238 -0.588 RESID 138 (N): N 118.700 118.700 119.064 -0.364 RESID 138 (N): HA 3.730 3.730 4.360 -0.630 RESID 138 (N): C 176.300 176.300 178.095 -1.795 RESID 138 (N): CA 56.600 56.600 56.672 -0.072 RESID 138 (N): CB 38.700 38.700 38.542 0.158 RESID 138 (N): H 9.050 9.050 8.552 0.498 RESID 139 (I): N 123.800 123.800 113.903 9.897 RESID 139 (I): HA 3.380 3.380 3.867 -0.487 RESID 139 (I): C 176.700 176.700 175.588 1.112 RESID 139 (I): CA 65.700 65.700 62.380 3.320 RESID 139 (I): CB 37.000 37.000 37.225 -0.225 RESID 139 (I): H 8.350 8.350 7.845 0.505 RESID 140 (W): N 119.700 119.700 119.611 0.089 RESID 140 (W): HA 4.940 4.940 4.760 0.180 RESID 140 (W): C 176.200 176.200 176.686 -0.486 RESID 140 (W): CA 54.900 54.900 55.376 -0.476 RESID 140 (W): CB 30.000 30.000 30.027 -0.027 RESID 140 (W): H 7.850 7.850 7.463 0.387 RESID 141 (S): N 116.100 116.100 117.535 -1.435 RESID 141 (S): HA 4.220 4.220 4.543 -0.323 RESID 141 (S): C 175.200 175.200 174.097 1.103 RESID 141 (S): CA 59.800 59.800 58.806 0.994 RESID 141 (S): CB 64.600 64.600 62.151 2.449 RESID 141 (S): H 8.080 8.080 7.803 0.277 RESID 142 (E): N 121.200 121.200 126.730 -5.530 RESID 142 (E): HA 4.430 4.430 4.441 -0.011 RESID 142 (E): C 176.200 176.200 175.524 0.676 RESID 142 (E): CA 56.100 56.100 55.590 0.510 RESID 142 (E): CB 30.500 30.500 30.738 -0.238 RESID 142 (E): H 8.020 8.020 8.043 -0.023 RESID 143 (D): N 121.400 121.400 123.167 -1.767 RESID 143 (D): HA 4.620 4.620 4.810 -0.190 RESID 143 (D): C 176.100 176.100 176.616 -0.516 RESID 143 (D): CA 54.800 54.800 53.006 1.794 RESID 143 (D): CB 41.200 41.200 42.722 -1.522 RESID 143 (D): H 8.370 8.370 8.454 -0.084 RESID 144 (N): N 119.300 119.300 119.284 0.016 RESID 144 (N): HA 4.760 4.760 4.504 0.256 RESID 144 (N): C 175.200 175.200 175.501 -0.301 RESID 144 (N): CA 53.200 53.200 54.355 -1.155 RESID 144 (N): CB 39.000 39.000 38.747 0.253 RESID 144 (N): H 8.400 8.400 8.520 -0.120 RESID 145 (A): N 124.300 124.300 122.438 1.862 RESID 145 (A): HA 4.310 4.310 4.014 0.296 RESID 145 (A): C 177.700 177.700 177.022 0.678 RESID 145 (A): CA 53.300 53.300 52.686 0.614 RESID 145 (A): CB 19.200 19.200 17.326 1.875 RESID 145 (A): H 8.240 8.240 8.280 -0.040 RESID 146 (D): N 119.200 119.200 119.584 -0.384 RESID 146 (D): HA 4.670 4.670 4.380 0.290 RESID 146 (D): C 176.400 176.400 174.675 1.725 RESID 146 (D): CA 54.400 54.400 54.480 -0.080 RESID 146 (D): CB 41.200 41.200 41.148 0.052 RESID 146 (D): H 8.340 8.340 8.556 -0.216 RESID 147 (S): N 116.100 116.100 117.718 -1.618 RESID 147 (S): HA 4.450 4.450 4.617 -0.167 RESID 147 (S): C 175.200 175.200 175.449 -0.249 RESID 147 (S): CA 58.900 58.900 58.240 0.659 RESID 147 (S): CB 64.100 64.100 63.058 1.042 RESID 147 (S): H 8.220 8.220 8.496 -0.276 RESID 148 (G): N 111.200 111.200 116.043 -4.843 RESID 148 (G): C 173.400 173.400 173.952 -0.552 RESID 148 (G): CA 45.500 45.500 45.597 -0.097 RESID 148 (G): H 8.470 8.470 8.568 -0.098 N HA C CA CB H RESID 3 (S): -2.951 0.177 ----- 0.617 3.412 0.187 RESID 4 (T): ----- -0.281 -0.034 -0.443 0.104 ----- RESID 5 (K): 1.984 -0.041 0.074 0.047 0.220 0.142 RESID 6 (K): 1.205 0.029 0.317 0.171 0.732 0.691 RESID 7 (L): -3.215 -0.045 0.210 0.492 -1.352 -0.253 RESID 8 (H): 2.736 0.029 -0.366 1.108 0.826 0.601 RESID 9 (K): -2.734 0.488 0.158 -1.031 1.518 -0.324 RESID 10 (E): -0.757 0.056 -1.367 0.395 1.719 0.554 RESID 11 (P): ----- 0.163 -0.148 0.046 0.755 ----- RESID 12 (A): -4.827 -0.423 -0.265 0.828 1.170 -0.885 RESID 13 (T): -4.907 0.057 1.102 -0.847 -0.677 0.065 RESID 14 (L): -1.140 -0.123 1.207 0.752 0.044 0.284 RESID 15 (I): 1.852 0.048 0.023 1.632 -0.376 -0.243 RESID 16 (K): -3.623 -0.098 -0.117 1.573 -0.934 -0.019 RESID 17 (A): 2.123 0.166 -0.873 0.015 -1.056 0.646 RESID 18 (I): 0.602 -0.290 -1.482 1.517 -1.247 -0.524 RESID 19 (D): 3.876 -0.116 -0.696 0.294 -2.846 0.263 RESID 20 (G): -3.998 ----- -2.026 0.122 ----- -0.190 RESID 21 (D): -8.161 0.208 -0.870 -2.323 -0.807 -0.790 RESID 22 (T): -5.105 0.160 -0.180 -1.877 2.227 -0.258 RESID 23 (V): -3.176 -0.144 -1.276 0.095 0.755 0.028 RESID 24 (K): 2.067 0.333 0.064 0.620 0.510 0.442 RESID 25 (L): 4.106 0.186 -0.549 0.252 0.598 0.534 RESID 26 (M): 2.137 0.027 0.549 -0.647 -1.920 0.571 RESID 27 (Y): -0.067 0.163 -1.134 0.341 2.274 -0.389 RESID 28 (K): -0.755 -0.167 0.823 0.274 -0.472 -0.009 RESID 29 (G): 0.141 ----- -0.544 0.617 ----- -0.176 RESID 30 (Q): 0.457 0.144 0.029 0.174 1.967 0.073 RESID 31 (P): ----- -0.088 1.290 -0.433 -0.291 ----- RESID 32 (M): -0.839 -0.136 0.330 0.914 0.057 0.211 RESID 33 (T): 0.612 -0.543 -1.042 1.477 -0.468 0.029 RESID 34 (F): -1.072 -0.200 -0.771 0.078 1.081 -0.028 RESID 35 (R): 0.135 -0.088 -0.729 -3.081 -0.988 1.531 RESID 38 (L): ----- -0.184 -0.650 2.429 -2.152 ----- RESID 39 (V): -7.939 0.623 2.099 -1.033 0.033 -0.095 RESID 40 (D): 0.866 0.024 -1.363 1.160 0.176 -0.144 RESID 41 (T): 1.936 0.184 ----- -0.885 0.018 -0.631 RESID 42 (P): ----- 0.027 ----- -0.926 1.085 ----- RESID 50 (G): ----- ----- 5.548 ----- ----- ----- RESID 51 (V): -1.925 0.354 3.682 0.364 ----- -0.181 RESID 54 (Y): ----- ----- 2.149 ----- ----- ----- RESID 55 (G): -1.823 ----- 1.100 5.393 ----- 0.084 RESID 57 (E): ----- -0.449 2.398 7.728 ----- ----- RESID 58 (A): 2.865 0.138 -0.932 0.394 -0.403 0.137 RESID 59 (S): -3.976 -0.576 0.327 -0.114 -0.087 -0.417 RESID 60 (A): -1.679 0.038 0.174 0.170 -0.234 -0.414 RESID 61 (F): 2.475 -0.118 0.841 0.031 0.453 0.199 RESID 62 (T): 3.886 -0.365 -1.221 0.604 -0.024 0.216 RESID 63 (K): -1.906 -0.301 -1.937 0.429 0.826 -0.472 RESID 64 (K): -0.597 -0.048 -0.431 -0.411 -0.543 0.207 RESID 65 (M): -1.333 -0.211 1.012 1.151 -0.311 -0.001 RESID 66 (V): -5.788 0.170 -0.069 -0.215 -0.459 0.097 RESID 67 (E): 2.236 -0.201 0.359 0.804 -0.878 0.799 RESID 68 (N): -2.564 -0.055 0.236 -0.135 -0.064 -0.660 RESID 69 (A): -0.511 0.276 0.214 -0.781 -0.226 -0.281 RESID 70 (K): 3.976 0.171 0.787 0.447 -0.894 1.026 RESID 71 (K): 5.460 0.087 0.509 0.241 -0.342 1.548 RESID 72 (I): 6.019 0.077 0.629 -1.372 -2.641 0.654 RESID 73 (E): -3.539 -0.036 -0.548 -0.739 2.941 -0.232 RESID 74 (V): -1.835 -0.183 -0.299 -0.434 1.029 0.487 RESID 75 (E): -1.344 0.052 0.002 0.643 3.688 -0.223 RESID 76 (F): -0.499 -0.089 -0.395 0.645 -0.284 0.477 RESID 77 (D): 0.432 0.370 1.078 -2.405 -0.688 0.456 RESID 78 (K): 0.429 -0.220 1.007 0.361 1.256 1.637 RESID 79 (G): 1.939 ----- 0.093 0.277 ----- 0.971 RESID 80 (Q): 4.071 -0.163 0.962 0.988 -0.189 0.481 RESID 81 (R): -1.455 0.351 0.943 -0.687 1.114 -0.028 RESID 82 (T): 0.602 0.587 0.831 -1.408 0.994 -0.065 RESID 83 (D): -0.026 0.151 0.662 -1.441 -0.917 -0.222 RESID 85 (Y): 0.674 0.067 0.579 0.407 -0.125 -0.626 RESID 86 (G): 0.250 ----- 0.285 0.153 ----- 0.243 RESID 87 (R): 2.327 -0.528 0.399 2.039 -0.699 1.310 RESID 88 (G): -2.053 ----- -0.860 0.477 ----- 0.122 RESID 89 (L): 0.834 0.526 -0.284 -1.101 1.189 -0.412 RESID 90 (A): -4.395 0.157 1.445 0.235 1.574 -0.612 RESID 91 (Y): 3.680 -0.097 -1.032 -0.559 -1.528 0.103 RESID 92 (I): -1.995 0.304 -1.439 -1.743 -0.590 -1.524 RESID 93 (Y): -0.677 -0.183 -0.836 0.563 1.222 0.148 RESID 94 (A): -0.853 0.358 -1.477 -0.570 0.984 0.015 RESID 95 (D): 1.842 0.133 -0.015 0.830 -0.994 0.332 RESID 96 (G): -0.188 ----- -0.382 0.240 ----- 0.727 RESID 97 (K): -0.708 0.033 -0.040 -0.353 -0.432 -0.127 RESID 98 (M): 2.148 -0.319 0.177 -0.503 2.738 0.451 RESID 99 (V): -22.375 0.042 -0.505 -0.759 0.834 1.210 RESID 100 (N): -9.567 -0.169 -3.114 -0.044 -3.075 2.009 RESID 101 (E): -7.749 -0.251 -1.888 0.122 0.622 -1.983 RESID 102 (A): -0.005 -0.025 -0.221 0.041 -0.533 -0.207 RESID 103 (L): -2.119 -0.392 -0.128 0.002 3.899 -0.499 RESID 104 (V): -2.687 -0.003 1.372 -1.199 0.291 -0.992 RESID 105 (R): 4.875 -0.347 -1.738 0.175 -0.746 0.688 RESID 106 (Q): -6.736 0.012 -0.194 -0.991 -1.250 -0.796 RESID 107 (G): -0.047 ----- -1.577 0.183 ----- 0.317 RESID 108 (L): -2.049 -0.148 -1.996 -0.502 0.506 -0.822 RESID 109 (A): -6.848 -0.039 -0.353 -1.007 2.951 -0.408 RESID 110 (K): -2.265 0.172 -0.140 -0.847 0.652 -0.312 RESID 111 (V): -0.335 0.503 0.867 0.420 -0.788 0.079 RESID 112 (A): 0.996 -0.342 -2.863 1.100 2.452 -0.211 RESID 114 (V): -0.191 -0.220 -1.567 -0.516 -1.679 -0.349 RESID 115 (Y): 1.904 0.271 0.645 -1.145 1.400 0.241 RESID 116 (K): -0.207 -0.472 -0.764 0.623 -0.764 0.356 RESID 117 (P): ----- -0.003 -0.454 1.026 0.621 ----- RESID 118 (N): 6.889 0.241 0.313 -1.823 -0.961 0.399 RESID 119 (N): -1.065 0.072 1.167 -1.133 -0.261 -0.164 RESID 120 (T): 4.865 -0.125 1.101 2.146 -1.773 1.508 RESID 121 (H): -3.894 0.552 -0.313 -1.140 -0.885 -1.223 RESID 122 (E): -1.659 -0.208 -0.709 0.625 0.184 -0.295 RESID 123 (Q): 0.026 -0.124 0.242 0.939 -0.549 0.340 RESID 124 (L): -0.032 -0.068 0.548 1.139 0.808 0.273 RESID 125 (L): -0.386 0.041 -0.018 0.833 -0.281 -0.035 RESID 126 (R): -0.542 0.050 1.463 0.718 -0.944 0.431 RESID 127 (K): 2.691 0.138 0.858 0.357 -0.562 0.078 RESID 128 (S): 2.954 0.186 -0.654 1.067 -0.306 -0.167 RESID 129 (E): 1.963 -0.095 -0.773 -0.045 1.148 0.384 RESID 130 (A): -1.906 -0.011 1.053 -0.030 -0.337 -0.277 RESID 131 (Q): -0.356 -0.043 -0.954 0.584 -0.339 -0.252 RESID 132 (A): 1.058 -0.098 -0.067 0.390 -0.047 -0.090 RESID 133 (K): -0.136 -0.153 1.794 0.325 0.091 0.069 RESID 134 (K): 4.830 -0.160 0.247 0.712 -0.044 0.228 RESID 135 (E): -0.826 -0.387 -0.548 0.668 -0.127 0.070 RESID 136 (K): 0.045 -0.618 -1.210 0.211 -1.138 0.419 RESID 137 (L): -1.182 -0.005 0.081 -0.119 2.061 -0.588 RESID 138 (N): -0.364 -0.630 -1.795 -0.072 0.158 0.498 RESID 139 (I): 9.897 -0.487 1.112 3.320 -0.225 0.505 RESID 140 (W): 0.089 0.180 -0.486 -0.476 -0.027 0.387 RESID 141 (S): -1.435 -0.323 1.103 0.994 2.449 0.277 RESID 142 (E): -5.530 -0.011 0.676 0.510 -0.238 -0.023 RESID 143 (D): -1.767 -0.190 -0.516 1.794 -1.522 -0.084 RESID 144 (N): 0.016 0.256 -0.301 -1.155 0.253 -0.120 RESID 145 (A): 1.862 0.296 0.678 0.614 1.875 -0.040 RESID 146 (D): -0.384 0.290 1.725 -0.080 0.052 -0.216 RESID 147 (S): -1.618 -0.167 -0.249 0.659 1.042 -0.276 RESID 148 (G): -4.843 ----- -0.552 -0.097 ----- -0.098 DATA CS_STAT_INFO N RMS: 3.747 ppm Count: 124 Average Difference: 0.533 +/- 3.724 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 140 Average Difference: 0.006 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 130 Average Difference: 0.008 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 131 Average Difference: -0.185 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 120 Average Difference: -0.158 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 124 Average Difference: -0.070 +/- 0.590 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 115.960 4.340 RESID 2 (T): HA 4.430 4.430 4.263 0.167 RESID 2 (T): C 174.400 174.400 173.502 0.898 RESID 2 (T): CA 62.100 62.100 63.084 -0.984 RESID 2 (T): CB 69.900 69.900 68.431 1.469 RESID 2 (T): H 8.320 8.320 8.208 0.112 RESID 3 (S): N 118.700 118.700 118.063 0.637 RESID 3 (S): HA 5.000 5.000 4.631 0.369 RESID 3 (S): CA 58.400 58.400 57.634 0.766 RESID 3 (S): CB 68.800 68.800 65.080 3.720 RESID 3 (S): H 8.520 8.520 8.032 0.488 RESID 4 (T): HA 4.380 4.380 4.677 -0.297 RESID 4 (T): C 174.400 174.400 174.607 -0.207 RESID 4 (T): CA 62.000 62.000 61.656 0.344 RESID 4 (T): CB 69.700 69.700 69.715 -0.015 RESID 5 (K): N 124.000 124.000 125.469 -1.469 RESID 5 (K): HA 4.370 4.370 4.099 0.271 RESID 5 (K): C 176.100 176.100 175.936 0.164 RESID 5 (K): CA 56.500 56.500 58.049 -1.549 RESID 5 (K): CB 32.900 32.900 33.000 -0.100 RESID 5 (K): H 8.320 8.320 8.695 -0.375 RESID 6 (K): N 122.500 122.500 114.345 8.155 RESID 6 (K): HA 4.400 4.400 4.422 -0.022 RESID 6 (K): C 176.200 176.200 174.615 1.585 RESID 6 (K): CA 55.900 55.900 55.665 0.235 RESID 6 (K): CB 33.600 33.600 34.494 -0.894 RESID 6 (K): H 8.220 8.220 7.972 0.248 RESID 7 (L): N 122.200 122.200 119.422 2.778 RESID 7 (L): HA 4.550 4.550 5.702 -1.152 RESID 7 (L): C 176.600 176.600 176.294 0.306 RESID 7 (L): CA 54.800 54.800 54.998 -0.199 RESID 7 (L): CB 41.500 41.500 43.299 -1.799 RESID 7 (L): H 8.340 8.340 8.465 -0.125 RESID 8 (H): N 119.200 119.200 118.303 0.897 RESID 8 (H): HA 4.990 4.990 4.993 -0.003 RESID 8 (H): C 173.700 173.700 174.073 -0.373 RESID 8 (H): CA 55.300 55.300 54.604 0.696 RESID 8 (H): CB 32.200 32.200 32.475 -0.275 RESID 8 (H): H 8.860 8.860 8.467 0.393 RESID 9 (K): N 124.000 124.000 123.578 0.422 RESID 9 (K): HA 4.840 4.840 4.624 0.216 RESID 9 (K): C 176.400 176.400 176.203 0.197 RESID 9 (K): CA 55.700 55.700 55.657 0.043 RESID 9 (K): CB 34.700 34.700 33.491 1.209 RESID 9 (K): H 8.480 8.480 8.623 -0.143 RESID 10 (E): N 123.100 123.100 122.142 0.958 RESID 10 (E): HA 5.060 5.060 4.989 0.071 RESID 10 (E): C 173.200 173.200 174.366 -1.166 RESID 10 (E): CA 53.400 53.400 53.104 0.296 RESID 10 (E): CB 33.000 33.000 32.312 0.688 RESID 10 (E): H 9.390 9.390 8.696 0.694 RESID 11 (P): HA 4.900 4.900 4.580 0.320 RESID 11 (P): C 175.400 175.400 175.576 -0.176 RESID 11 (P): CA 63.100 63.100 63.175 -0.075 RESID 11 (P): CB 33.000 33.000 32.205 0.795 RESID 12 (A): N 119.700 119.700 124.550 -4.850 RESID 12 (A): HA 4.990 4.990 5.272 -0.282 RESID 12 (A): C 175.400 175.400 175.730 -0.330 RESID 12 (A): CA 51.600 51.600 50.807 0.793 RESID 12 (A): CB 24.600 24.600 23.461 1.139 RESID 12 (A): H 8.070 8.070 8.911 -0.841 RESID 13 (T): N 109.100 109.100 114.038 -4.938 RESID 13 (T): HA 4.700 4.700 4.677 0.023 RESID 13 (T): C 174.000 174.000 173.095 0.905 RESID 13 (T): CA 60.700 60.700 61.843 -1.143 RESID 13 (T): CB 71.600 71.600 72.463 -0.863 RESID 13 (T): H 8.090 8.090 8.046 0.044 RESID 14 (L): N 125.200 125.200 126.983 -1.783 RESID 14 (L): HA 4.140 4.140 4.242 -0.102 RESID 14 (L): C 176.700 176.700 175.609 1.091 RESID 14 (L): CA 56.800 56.800 55.910 0.890 RESID 14 (L): CB 42.900 42.900 42.969 -0.069 RESID 14 (L): H 9.150 9.150 8.766 0.384 RESID 15 (I): N 125.200 125.200 124.528 0.672 RESID 15 (I): HA 4.220 4.220 4.257 -0.037 RESID 15 (I): C 175.900 175.900 176.138 -0.238 RESID 15 (I): CA 64.300 64.300 62.701 1.599 RESID 15 (I): CB 38.700 38.700 39.767 -1.067 RESID 15 (I): H 8.460 8.460 8.595 -0.135 RESID 16 (K): N 114.100 114.100 117.799 -3.699 RESID 16 (K): HA 4.460 4.460 4.610 -0.150 RESID 16 (K): C 174.000 174.000 174.502 -0.502 RESID 16 (K): CA 56.600 56.600 54.972 1.628 RESID 16 (K): CB 35.300 35.300 37.018 -1.718 RESID 16 (K): H 8.050 8.050 8.312 -0.262 RESID 17 (A): N 129.100 129.100 126.083 3.017 RESID 17 (A): HA 4.480 4.480 4.434 0.046 RESID 17 (A): C 175.700 175.700 176.571 -0.871 RESID 17 (A): CA 52.300 52.300 52.168 0.132 RESID 17 (A): CB 18.200 18.200 19.318 -1.118 RESID 17 (A): H 9.470 9.470 8.652 0.818 RESID 18 (I): N 123.500 123.500 123.201 0.299 RESID 18 (I): HA 4.110 4.110 4.413 -0.303 RESID 18 (I): C 175.100 175.100 176.722 -1.622 RESID 18 (I): CA 63.200 63.200 62.271 0.929 RESID 18 (I): CB 37.800 37.800 38.923 -1.123 RESID 18 (I): H 8.070 8.070 8.503 -0.433 RESID 19 (D): N 120.500 120.500 116.973 3.527 RESID 19 (D): HA 4.730 4.730 4.877 -0.147 RESID 19 (D): C 176.800 176.800 177.530 -0.730 RESID 19 (D): CA 53.400 53.400 53.137 0.263 RESID 19 (D): CB 40.100 40.100 43.240 -3.140 RESID 19 (D): H 8.290 8.290 8.254 0.036 RESID 20 (G): N 103.500 103.500 107.678 -4.178 RESID 20 (G): C 173.300 173.300 174.956 -1.656 RESID 20 (G): CA 47.700 47.700 47.528 0.172 RESID 20 (G): H 8.460 8.460 8.680 -0.220 RESID 21 (D): N 111.200 111.200 117.528 -6.328 RESID 21 (D): HA 4.850 4.850 4.669 0.181 RESID 21 (D): C 175.300 175.300 175.332 -0.032 RESID 21 (D): CA 52.100 52.100 53.836 -1.736 RESID 21 (D): CB 40.600 40.600 41.234 -0.634 RESID 21 (D): H 7.640 7.640 8.109 -0.469 RESID 22 (T): N 113.200 113.200 114.846 -1.646 RESID 22 (T): HA 5.700 5.700 5.545 0.155 RESID 22 (T): C 174.000 174.000 173.310 0.690 RESID 22 (T): CA 61.000 61.000 61.049 -0.049 RESID 22 (T): CB 71.800 71.800 71.279 0.521 RESID 22 (T): H 7.610 7.610 7.314 0.296 RESID 23 (V): N 118.000 118.000 121.891 -3.891 RESID 23 (V): HA 4.620 4.620 4.716 -0.096 RESID 23 (V): C 172.100 172.100 173.233 -1.133 RESID 23 (V): CA 60.100 60.100 59.830 0.271 RESID 23 (V): CB 36.200 36.200 35.428 0.772 RESID 23 (V): H 8.910 8.910 9.143 -0.233 RESID 24 (K): N 127.000 127.000 122.721 4.279 RESID 24 (K): HA 5.440 5.440 5.370 0.070 RESID 24 (K): C 175.200 175.200 174.879 0.321 RESID 24 (K): CA 55.600 55.600 54.973 0.627 RESID 24 (K): CB 34.400 34.400 34.857 -0.457 RESID 24 (K): H 9.470 9.470 8.997 0.473 RESID 25 (L): N 127.000 127.000 122.807 4.193 RESID 25 (L): HA 5.210 5.210 4.980 0.230 RESID 25 (L): C 174.500 174.500 174.749 -0.249 RESID 25 (L): CA 53.100 53.100 52.995 0.105 RESID 25 (L): CB 45.500 45.500 45.127 0.373 RESID 25 (L): H 9.380 9.380 9.282 0.098 RESID 26 (M): N 122.000 122.000 119.897 2.103 RESID 26 (M): HA 4.880 4.880 4.983 -0.103 RESID 26 (M): C 175.100 175.100 174.456 0.644 RESID 26 (M): CA 54.700 54.700 55.295 -0.595 RESID 26 (M): CB 31.400 31.400 33.677 -2.277 RESID 26 (M): H 9.530 9.530 8.932 0.598 RESID 27 (Y): N 129.600 129.600 129.334 0.266 RESID 27 (Y): HA 5.050 5.050 4.947 0.103 RESID 27 (Y): C 173.900 173.900 174.926 -1.026 RESID 27 (Y): CA 57.000 57.000 56.470 0.530 RESID 27 (Y): CB 41.700 41.700 40.231 1.469 RESID 27 (Y): H 9.040 9.040 9.448 -0.408 RESID 28 (K): N 127.600 127.600 128.274 -0.674 RESID 28 (K): HA 3.590 3.590 3.734 -0.144 RESID 28 (K): C 176.900 176.900 176.156 0.744 RESID 28 (K): CA 57.100 57.100 56.864 0.235 RESID 28 (K): CB 29.700 29.700 30.237 -0.537 RESID 28 (K): H 9.310 9.310 9.356 -0.046 RESID 29 (G): N 102.400 102.400 102.726 -0.326 RESID 29 (G): C 173.600 173.600 174.504 -0.904 RESID 29 (G): CA 45.600 45.600 44.950 0.649 RESID 29 (G): H 8.450 8.450 8.525 -0.075 RESID 30 (Q): N 119.300 119.300 120.701 -1.401 RESID 30 (Q): HA 5.030 5.030 4.882 0.148 RESID 30 (Q): C 173.200 173.200 173.601 -0.401 RESID 30 (Q): CA 52.200 52.200 52.196 0.004 RESID 30 (Q): CB 31.200 31.200 29.188 2.012 RESID 30 (Q): H 7.820 7.820 7.773 0.047 RESID 31 (P): HA 4.880 4.880 4.824 0.056 RESID 31 (P): C 177.400 177.400 175.788 1.612 RESID 31 (P): CA 62.600 62.600 63.189 -0.589 RESID 31 (P): CB 31.900 31.900 31.652 0.248 RESID 32 (M): N 125.700 125.700 125.806 -0.106 RESID 32 (M): HA 4.670 4.670 4.880 -0.210 RESID 32 (M): C 174.600 174.600 174.296 0.304 RESID 32 (M): CA 55.800 55.800 54.609 1.191 RESID 32 (M): CB 37.200 37.200 37.305 -0.105 RESID 32 (M): H 9.570 9.570 9.413 0.157 RESID 33 (T): N 123.600 123.600 122.494 1.106 RESID 33 (T): HA 4.510 4.510 5.080 -0.570 RESID 33 (T): C 173.100 173.100 173.901 -0.801 RESID 33 (T): CA 64.300 64.300 62.679 1.621 RESID 33 (T): CB 68.800 68.800 69.251 -0.451 RESID 33 (T): H 8.990 8.990 8.606 0.384 RESID 34 (F): N 126.100 126.100 127.158 -1.058 RESID 34 (F): HA 4.890 4.890 4.996 -0.106 RESID 34 (F): C 173.400 173.400 174.155 -0.755 RESID 34 (F): CA 57.300 57.300 57.260 0.040 RESID 34 (F): CB 41.900 41.900 42.002 -0.102 RESID 34 (F): H 9.610 9.610 9.590 0.020 RESID 35 (R): N 124.200 124.200 122.409 1.791 RESID 35 (R): HA 5.080 5.080 5.540 -0.460 RESID 35 (R): C 174.600 174.600 174.286 0.314 RESID 35 (R): CA 52.100 52.100 54.050 -1.950 RESID 35 (R): CB 33.600 33.600 34.550 -0.950 RESID 35 (R): H 9.640 9.640 8.840 0.800 RESID 38 (L): HA 4.330 4.330 4.234 0.096 RESID 38 (L): C 175.200 175.200 176.514 -1.314 RESID 38 (L): CA 56.600 56.600 55.902 0.698 RESID 38 (L): CB 40.100 40.100 40.850 -0.750 RESID 39 (V): N 104.500 104.500 110.699 -6.199 RESID 39 (V): HA 5.580 5.580 4.923 0.657 RESID 39 (V): C 175.600 175.600 174.661 0.939 RESID 39 (V): CA 57.800 57.800 58.888 -1.088 RESID 39 (V): CB 36.400 36.400 35.381 1.019 RESID 39 (V): H 6.920 6.920 7.373 -0.453 RESID 40 (D): N 121.500 121.500 125.247 -3.747 RESID 40 (D): HA 5.260 5.260 5.067 0.193 RESID 40 (D): C 174.600 174.600 175.515 -0.915 RESID 40 (D): CA 54.100 54.100 52.708 1.393 RESID 40 (D): CB 44.100 44.100 44.123 -0.023 RESID 40 (D): H 8.880 8.880 8.747 0.133 RESID 41 (T): N 118.700 118.700 118.168 0.532 RESID 41 (T): HA 5.020 5.020 4.815 0.205 RESID 41 (T): CA 58.300 58.300 59.151 -0.851 RESID 41 (T): CB 68.900 68.900 69.247 -0.347 RESID 41 (T): H 8.520 8.520 9.382 -0.862 RESID 42 (P): HA 4.440 4.440 4.459 -0.019 RESID 42 (P): CA 62.200 62.200 62.741 -0.541 RESID 42 (P): CB 32.300 32.300 31.892 0.408 RESID 50 (G): C 179.800 179.800 174.214 5.586 RESID 51 (V): N 119.200 119.200 119.162 0.038 RESID 51 (V): HA 4.160 4.160 3.867 0.293 RESID 51 (V): C 178.600 178.600 175.979 2.621 RESID 51 (V): CA 63.500 63.500 64.338 -0.838 RESID 51 (V): H 7.820 7.820 7.394 0.426 RESID 54 (Y): C 176.300 176.300 176.165 0.135 RESID 55 (G): N 108.900 108.900 106.399 2.501 RESID 55 (G): C 174.300 174.300 171.771 2.529 RESID 55 (G): CA 48.400 48.400 44.254 4.146 RESID 55 (G): H 8.810 8.810 9.023 -0.213 RESID 57 (E): HA 4.010 4.010 3.940 0.070 RESID 57 (E): C 179.500 179.500 177.436 2.064 RESID 57 (E): CA 61.700 61.700 59.782 1.918 RESID 58 (A): N 125.000 125.000 122.904 2.096 RESID 58 (A): HA 4.170 4.170 4.127 0.043 RESID 58 (A): C 178.700 178.700 179.837 -1.137 RESID 58 (A): CA 55.800 55.800 54.890 0.910 RESID 58 (A): CB 18.200 18.200 17.883 0.317 RESID 58 (A): H 8.940 8.940 8.451 0.489 RESID 59 (S): N 111.900 111.900 115.955 -4.055 RESID 59 (S): HA 3.740 3.740 4.255 -0.515 RESID 59 (S): C 177.100 177.100 176.803 0.297 RESID 59 (S): CA 62.000 62.000 61.612 0.388 RESID 59 (S): CB 62.900 62.900 62.413 0.487 RESID 59 (S): H 8.340 8.340 8.362 -0.022 RESID 60 (A): N 122.900 122.900 123.231 -0.331 RESID 60 (A): HA 4.070 4.070 4.084 -0.014 RESID 60 (A): C 179.100 179.100 178.997 0.103 RESID 60 (A): CA 55.100 55.100 55.076 0.024 RESID 60 (A): CB 18.200 18.200 18.440 -0.240 RESID 60 (A): H 8.440 8.440 8.699 -0.259 RESID 61 (F): N 121.700 121.700 119.449 2.251 RESID 61 (F): HA 4.050 4.050 4.247 -0.197 RESID 61 (F): C 178.100 178.100 177.240 0.860 RESID 61 (F): CA 61.800 61.800 61.417 0.383 RESID 61 (F): CB 39.800 39.800 39.444 0.356 RESID 61 (F): H 8.190 8.190 7.445 0.745 RESID 62 (T): N 120.200 120.200 116.938 3.262 RESID 62 (T): HA 3.560 3.560 3.771 -0.211 RESID 62 (T): C 175.300 175.300 176.427 -1.127 RESID 62 (T): CA 67.600 67.600 67.324 0.276 RESID 62 (T): CB 68.400 68.400 68.611 -0.211 RESID 62 (T): H 8.540 8.540 8.774 -0.234 RESID 63 (K): N 120.000 120.000 121.208 -1.208 RESID 63 (K): HA 3.560 3.560 3.941 -0.381 RESID 63 (K): C 176.800 176.800 178.207 -1.407 RESID 63 (K): CA 60.400 60.400 59.564 0.836 RESID 63 (K): CB 33.300 33.300 32.467 0.833 RESID 63 (K): H 7.910 7.910 8.089 -0.179 RESID 64 (K): N 117.200 117.200 119.912 -2.712 RESID 64 (K): HA 3.940 3.940 3.909 0.031 RESID 64 (K): C 178.700 178.700 179.189 -0.489 RESID 64 (K): CA 59.200 59.200 59.309 -0.109 RESID 64 (K): CB 31.900 31.900 32.110 -0.210 RESID 64 (K): H 8.000 8.000 7.897 0.103 RESID 65 (M): N 116.200 116.200 116.540 -0.340 RESID 65 (M): HA 3.890 3.890 4.024 -0.134 RESID 65 (M): C 179.200 179.200 178.618 0.582 RESID 65 (M): CA 59.800 59.800 57.702 2.098 RESID 65 (M): CB 32.200 32.200 31.823 0.377 RESID 65 (M): H 7.680 7.680 7.924 -0.244 RESID 66 (V): N 107.700 107.700 113.431 -5.731 RESID 66 (V): HA 4.150 4.150 3.838 0.312 RESID 66 (V): C 177.500 177.500 177.386 0.114 RESID 66 (V): CA 64.300 64.300 65.060 -0.760 RESID 66 (V): CB 31.100 31.100 30.997 0.103 RESID 66 (V): H 8.220 8.220 7.679 0.541 RESID 67 (E): N 121.000 121.000 118.386 2.614 RESID 67 (E): HA 3.960 3.960 4.111 -0.151 RESID 67 (E): C 178.000 178.000 177.631 0.369 RESID 67 (E): CA 59.200 59.200 58.626 0.574 RESID 67 (E): CB 29.100 29.100 29.747 -0.647 RESID 67 (E): H 8.750 8.750 8.136 0.614 RESID 68 (N): N 113.400 113.400 115.481 -2.081 RESID 68 (N): HA 4.660 4.660 4.683 -0.023 RESID 68 (N): C 174.600 174.600 174.934 -0.334 RESID 68 (N): CA 53.400 53.400 53.965 -0.565 RESID 68 (N): CB 38.900 38.900 39.387 -0.487 RESID 68 (N): H 7.400 7.400 7.746 -0.346 RESID 69 (A): N 121.100 121.100 122.243 -1.143 RESID 69 (A): HA 4.490 4.490 4.232 0.258 RESID 69 (A): C 177.800 177.800 177.232 0.568 RESID 69 (A): CA 51.400 51.400 52.501 -1.101 RESID 69 (A): CB 19.200 19.200 19.218 -0.018 RESID 69 (A): H 6.680 6.680 7.301 -0.621 RESID 70 (K): N 125.700 125.700 123.108 2.592 RESID 70 (K): HA 4.370 4.370 4.305 0.065 RESID 70 (K): C 177.800 177.800 177.465 0.335 RESID 70 (K): CA 57.800 57.800 57.023 0.777 RESID 70 (K): CB 32.000 32.000 33.221 -1.221 RESID 70 (K): H 10.130 10.130 9.181 0.949 RESID 71 (K): N 121.300 121.300 119.152 2.148 RESID 71 (K): HA 4.660 4.660 4.552 0.108 RESID 71 (K): C 174.600 174.600 174.965 -0.365 RESID 71 (K): CA 55.500 55.500 55.721 -0.221 RESID 71 (K): CB 35.400 35.400 33.036 2.364 RESID 71 (K): H 8.920 8.920 7.515 1.405 RESID 72 (I): N 128.900 128.900 127.521 1.379 RESID 72 (I): HA 5.240 5.240 4.950 0.290 RESID 72 (I): C 175.300 175.300 174.992 0.308 RESID 72 (I): CA 58.700 58.700 60.498 -1.798 RESID 72 (I): CB 38.100 38.100 38.767 -0.667 RESID 72 (I): H 8.960 8.960 8.748 0.212 RESID 73 (E): N 123.100 123.100 127.817 -4.717 RESID 73 (E): HA 5.240 5.240 5.175 0.065 RESID 73 (E): C 174.900 174.900 175.529 -0.629 RESID 73 (E): CA 53.600 53.600 54.351 -0.751 RESID 73 (E): CB 36.200 36.200 33.181 3.019 RESID 73 (E): H 8.810 8.810 9.081 -0.271 RESID 74 (V): N 117.300 117.300 119.184 -1.884 RESID 74 (V): HA 4.550 4.550 4.763 -0.213 RESID 74 (V): C 174.000 174.000 174.403 -0.403 RESID 74 (V): CA 59.500 59.500 59.472 0.028 RESID 74 (V): CB 34.200 34.200 32.220 1.980 RESID 74 (V): H 9.510 9.510 9.095 0.415 RESID 75 (E): N 126.900 126.900 128.601 -1.701 RESID 75 (E): HA 5.160 5.160 5.159 0.001 RESID 75 (E): C 175.600 175.600 175.613 -0.013 RESID 75 (E): CA 54.500 54.500 53.807 0.693 RESID 75 (E): CB 35.900 35.900 32.234 3.666 RESID 75 (E): H 8.860 8.860 9.157 -0.297 RESID 76 (F): N 126.400 126.400 127.801 -1.401 RESID 76 (F): HA 4.740 4.740 5.153 -0.413 RESID 76 (F): C 175.600 175.600 176.111 -0.511 RESID 76 (F): CA 59.500 59.500 58.836 0.664 RESID 76 (F): CB 39.700 39.700 39.968 -0.268 RESID 76 (F): H 8.770 8.770 8.516 0.254 RESID 77 (D): N 123.000 123.000 123.479 -0.479 RESID 77 (D): HA 5.310 5.310 4.954 0.356 RESID 77 (D): C 177.600 177.600 177.373 0.227 RESID 77 (D): CA 51.800 51.800 54.507 -2.707 RESID 77 (D): CB 42.900 42.900 43.018 -0.118 RESID 77 (D): H 9.310 9.310 8.432 0.878 RESID 78 (K): N 119.100 119.100 119.329 -0.229 RESID 78 (K): HA 4.240 4.240 4.500 -0.260 RESID 78 (K): C 177.100 177.100 176.618 0.482 RESID 78 (K): CA 57.700 57.700 57.048 0.652 RESID 78 (K): CB 33.400 33.400 32.630 0.770 RESID 78 (K): H 10.360 10.360 8.573 1.787 RESID 79 (G): N 111.100 111.100 109.174 1.926 RESID 79 (G): C 173.600 173.600 173.984 -0.384 RESID 79 (G): CA 44.500 44.500 44.123 0.376 RESID 79 (G): H 8.680 8.680 7.539 1.141 RESID 80 (Q): N 124.800 124.800 119.919 4.881 RESID 80 (Q): HA 4.140 4.140 4.319 -0.179 RESID 80 (Q): C 176.900 176.900 176.201 0.699 RESID 80 (Q): CA 57.200 57.200 56.422 0.778 RESID 80 (Q): CB 29.200 29.200 29.554 -0.354 RESID 80 (Q): H 8.800 8.800 8.591 0.209 RESID 81 (R): N 120.700 120.700 123.220 -2.520 RESID 81 (R): HA 4.620 4.620 4.256 0.364 RESID 81 (R): C 176.200 176.200 175.405 0.795 RESID 81 (R): CA 57.500 57.500 58.547 -1.047 RESID 81 (R): CB 32.000 32.000 30.717 1.283 RESID 81 (R): H 8.640 8.640 8.583 0.057 RESID 82 (T): N 107.900 107.900 107.592 0.308 RESID 82 (T): HA 5.540 5.540 4.944 0.596 RESID 82 (T): C 174.600 174.600 173.605 0.995 RESID 82 (T): CA 58.400 58.400 59.561 -1.161 RESID 82 (T): CB 72.500 72.500 72.249 0.251 RESID 82 (T): H 7.300 7.300 7.355 -0.055 RESID 83 (D): N 121.300 121.300 121.419 -0.119 RESID 83 (D): HA 4.660 4.660 4.567 0.093 RESID 83 (D): C 179.000 179.000 178.278 0.722 RESID 83 (D): CA 51.700 51.700 54.087 -2.387 RESID 83 (D): CB 42.100 42.100 42.559 -0.459 RESID 83 (D): H 8.590 8.590 8.939 -0.349 RESID 85 (Y): N 119.300 119.300 117.511 1.789 RESID 85 (Y): HA 4.600 4.600 4.581 0.019 RESID 85 (Y): C 176.100 176.100 175.708 0.392 RESID 85 (Y): CA 57.100 57.100 57.889 -0.789 RESID 85 (Y): CB 37.900 37.900 38.505 -0.605 RESID 85 (Y): H 7.650 7.650 8.852 -1.202 RESID 86 (G): N 108.500 108.500 107.055 1.445 RESID 86 (G): C 174.400 174.400 174.312 0.088 RESID 86 (G): CA 45.400 45.400 45.072 0.328 RESID 86 (G): H 8.120 8.120 7.970 0.150 RESID 87 (R): N 121.600 121.600 120.776 0.824 RESID 87 (R): HA 4.430 4.430 4.449 -0.019 RESID 87 (R): C 177.000 177.000 176.769 0.231 RESID 87 (R): CA 55.300 55.300 55.638 -0.338 RESID 87 (R): CB 30.000 30.000 30.758 -0.758 RESID 87 (R): H 8.600 8.600 7.625 0.975 RESID 88 (G): N 108.000 108.000 107.756 0.244 RESID 88 (G): C 171.800 171.800 172.992 -1.192 RESID 88 (G): CA 44.800 44.800 44.029 0.771 RESID 88 (G): H 8.780 8.780 8.332 0.448 RESID 89 (L): N 125.100 125.100 126.911 -1.811 RESID 89 (L): HA 5.190 5.190 4.822 0.368 RESID 89 (L): C 174.800 174.800 175.481 -0.681 RESID 89 (L): CA 52.800 52.800 53.963 -1.163 RESID 89 (L): CB 42.900 42.900 41.163 1.737 RESID 89 (L): H 8.220 8.220 8.649 -0.429 RESID 90 (A): N 119.900 119.900 124.658 -4.758 RESID 90 (A): HA 4.790 4.790 4.609 0.181 RESID 90 (A): C 177.000 177.000 175.745 1.255 RESID 90 (A): CA 50.800 50.800 50.309 0.491 RESID 90 (A): CB 23.700 23.700 21.945 1.755 RESID 90 (A): H 7.400 7.400 7.641 -0.241 RESID 91 (Y): N 122.400 122.400 120.281 2.119 RESID 91 (Y): HA 4.650 4.650 4.461 0.189 RESID 91 (Y): C 174.600 174.600 175.273 -0.673 RESID 91 (Y): CA 57.200 57.200 58.077 -0.877 RESID 91 (Y): CB 37.600 37.600 39.608 -2.008 RESID 91 (Y): H 9.000 9.000 8.998 0.002 RESID 92 (I): N 122.200 122.200 124.267 -2.067 RESID 92 (I): HA 4.950 4.950 4.728 0.222 RESID 92 (I): C 173.700 173.700 175.153 -1.453 RESID 92 (I): CA 58.700 58.700 60.274 -1.574 RESID 92 (I): CB 38.900 38.900 39.068 -0.168 RESID 92 (I): H 7.830 7.830 8.510 -0.680 RESID 93 (Y): N 126.200 126.200 127.934 -1.734 RESID 93 (Y): HA 5.080 5.080 4.926 0.154 RESID 93 (Y): C 173.900 173.900 174.563 -0.663 RESID 93 (Y): CA 56.500 56.500 56.334 0.166 RESID 93 (Y): CB 41.500 41.500 39.493 2.007 RESID 93 (Y): H 9.540 9.540 9.325 0.215 RESID 94 (A): N 125.700 125.700 126.936 -1.236 RESID 94 (A): HA 4.960 4.960 4.533 0.427 RESID 94 (A): C 175.700 175.700 177.108 -1.408 RESID 94 (A): CA 49.700 49.700 50.583 -0.883 RESID 94 (A): CB 20.900 20.900 19.276 1.624 RESID 94 (A): H 9.230 9.230 9.106 0.124 RESID 95 (D): N 127.600 127.600 125.112 2.488 RESID 95 (D): HA 4.430 4.430 4.329 0.101 RESID 95 (D): C 176.100 176.100 176.265 -0.165 RESID 95 (D): CA 56.500 56.500 55.373 1.127 RESID 95 (D): CB 39.500 39.500 40.317 -0.817 RESID 95 (D): H 9.720 9.720 9.342 0.378 RESID 96 (G): N 103.000 103.000 102.880 0.120 RESID 96 (G): C 173.800 173.800 174.288 -0.488 RESID 96 (G): CA 45.400 45.400 45.231 0.169 RESID 96 (G): H 9.420 9.420 8.092 1.328 RESID 97 (K): N 121.400 121.400 123.136 -1.736 RESID 97 (K): HA 4.670 4.670 4.646 0.024 RESID 97 (K): C 176.000 176.000 176.094 -0.094 RESID 97 (K): CA 54.200 54.200 54.653 -0.453 RESID 97 (K): CB 33.100 33.100 33.378 -0.278 RESID 97 (K): H 7.870 7.870 7.929 -0.059 RESID 98 (M): N 127.000 127.000 124.048 2.952 RESID 98 (M): HA 3.780 3.780 4.043 -0.263 RESID 98 (M): C 177.700 177.700 176.956 0.744 RESID 98 (M): CA 56.100 56.100 56.226 -0.126 RESID 98 (M): CB 34.700 34.700 31.165 3.535 RESID 98 (M): H 9.280 9.280 9.066 0.214 RESID 99 (V): N 103.700 103.700 125.714 -22.014 RESID 99 (V): HA 3.730 3.730 3.577 0.153 RESID 99 (V): C 177.200 177.200 177.343 -0.143 RESID 99 (V): CA 66.100 66.100 66.273 -0.173 RESID 99 (V): CB 32.400 32.400 31.332 1.068 RESID 99 (V): H 10.190 10.190 8.644 1.546 RESID 100 (N): N 108.600 108.600 118.185 -9.585 RESID 100 (N): HA 4.080 4.080 4.274 -0.194 RESID 100 (N): C 174.200 174.200 177.247 -3.047 RESID 100 (N): CA 57.200 57.200 57.306 -0.106 RESID 100 (N): CB 34.700 34.700 37.841 -3.141 RESID 100 (N): H 9.670 9.670 8.033 1.637 RESID 101 (E): N 112.800 112.800 120.525 -7.725 RESID 101 (E): HA 3.660 3.660 3.993 -0.333 RESID 101 (E): C 176.100 176.100 178.076 -1.976 RESID 101 (E): CA 59.800 59.800 59.233 0.567 RESID 101 (E): CB 30.200 30.200 29.595 0.605 RESID 101 (E): H 6.150 6.150 7.668 -1.518 RESID 102 (A): N 122.600 122.600 122.795 -0.195 RESID 102 (A): HA 4.070 4.070 4.065 0.005 RESID 102 (A): C 179.800 179.800 180.036 -0.236 RESID 102 (A): CA 55.300 55.300 55.271 0.029 RESID 102 (A): CB 17.900 17.900 18.316 -0.416 RESID 102 (A): H 7.810 7.810 7.662 0.148 RESID 103 (L): N 116.100 116.100 118.421 -2.321 RESID 103 (L): HA 3.280 3.280 3.754 -0.474 RESID 103 (L): C 178.900 178.900 179.016 -0.116 RESID 103 (L): CA 57.800 57.800 58.011 -0.211 RESID 103 (L): CB 45.500 45.500 41.672 3.828 RESID 103 (L): H 8.070 8.070 8.574 -0.504 RESID 104 (V): N 116.600 116.600 118.319 -1.719 RESID 104 (V): HA 3.870 3.870 3.989 -0.119 RESID 104 (V): C 180.300 180.300 179.509 0.791 RESID 104 (V): CA 65.000 65.000 65.641 -0.641 RESID 104 (V): CB 32.000 32.000 31.715 0.285 RESID 104 (V): H 6.890 6.890 7.502 -0.612 RESID 105 (R): N 122.400 122.400 119.953 2.447 RESID 105 (R): HA 4.130 4.130 4.244 -0.114 RESID 105 (R): C 176.000 176.000 177.793 -1.793 RESID 105 (R): CA 57.000 57.000 58.527 -1.527 RESID 105 (R): CB 28.300 28.300 30.318 -2.018 RESID 105 (R): H 9.140 9.140 8.556 0.584 RESID 106 (Q): N 112.000 112.000 116.376 -4.376 RESID 106 (Q): HA 4.320 4.320 4.196 0.124 RESID 106 (Q): C 175.600 175.600 175.457 0.143 RESID 106 (Q): CA 53.800 53.800 54.760 -0.960 RESID 106 (Q): CB 28.300 28.300 29.089 -0.789 RESID 106 (Q): H 7.120 7.120 8.067 -0.947 RESID 107 (G): N 107.100 107.100 106.769 0.331 RESID 107 (G): C 172.400 172.400 174.080 -1.680 RESID 107 (G): CA 46.300 46.300 46.160 0.140 RESID 107 (G): H 8.080 8.080 7.737 0.343 RESID 108 (L): N 115.100 115.100 118.290 -3.190 RESID 108 (L): HA 4.300 4.300 4.540 -0.240 RESID 108 (L): C 172.500 172.500 175.304 -2.804 RESID 108 (L): CA 53.300 53.300 54.541 -1.241 RESID 108 (L): CB 43.500 43.500 43.770 -0.270 RESID 108 (L): H 7.810 7.810 8.571 -0.761 RESID 109 (A): N 112.900 112.900 119.400 -6.500 RESID 109 (A): HA 4.500 4.500 4.588 -0.088 RESID 109 (A): C 174.800 174.800 175.826 -1.026 RESID 109 (A): CA 49.900 49.900 50.327 -0.427 RESID 109 (A): CB 24.900 24.900 21.771 3.129 RESID 109 (A): H 6.950 6.950 7.449 -0.499 RESID 110 (K): N 117.700 117.700 119.671 -1.971 RESID 110 (K): HA 5.120 5.120 4.928 0.192 RESID 110 (K): C 175.800 175.800 175.779 0.021 RESID 110 (K): CA 53.800 53.800 54.662 -0.862 RESID 110 (K): CB 35.300 35.300 36.078 -0.778 RESID 110 (K): H 7.890 7.890 7.828 0.062 RESID 111 (V): N 123.100 123.100 121.714 1.386 RESID 111 (V): HA 4.630 4.630 4.214 0.416 RESID 111 (V): C 176.500 176.500 176.030 0.470 RESID 111 (V): CA 63.100 63.100 63.860 -0.760 RESID 111 (V): CB 30.600 30.600 31.581 -0.981 RESID 111 (V): H 9.180 9.180 9.040 0.140 RESID 112 (A): N 131.500 131.500 131.003 0.497 RESID 112 (A): HA 4.150 4.150 4.433 -0.283 RESID 112 (A): C 173.300 173.300 175.999 -2.699 RESID 112 (A): CA 51.300 51.300 49.799 1.501 RESID 112 (A): CB 23.900 23.900 20.988 2.912 RESID 112 (A): H 8.000 8.000 8.223 -0.223 RESID 114 (V): N 123.100 123.100 124.686 -1.586 RESID 114 (V): HA 3.550 3.550 3.884 -0.334 RESID 114 (V): C 174.600 174.600 175.324 -0.724 RESID 114 (V): CA 62.000 62.000 62.210 -0.210 RESID 114 (V): CB 30.300 30.300 31.622 -1.322 RESID 114 (V): H 7.480 7.480 7.970 -0.490 RESID 115 (Y): N 130.100 130.100 127.539 2.561 RESID 115 (Y): HA 4.940 4.940 4.726 0.214 RESID 115 (Y): C 175.700 175.700 175.046 0.654 RESID 115 (Y): CA 54.900 54.900 56.186 -1.286 RESID 115 (Y): CB 38.200 38.200 39.478 -1.278 RESID 115 (Y): H 8.970 8.970 8.456 0.514 RESID 116 (K): N 125.400 125.400 126.733 -1.333 RESID 116 (K): HA 3.940 3.940 4.508 -0.568 RESID 116 (K): C 175.100 175.100 175.594 -0.494 RESID 116 (K): CA 56.400 56.400 55.496 0.904 RESID 116 (K): CB 31.600 31.600 32.037 -0.437 RESID 116 (K): H 8.770 8.770 8.840 -0.070 RESID 117 (P): HA 4.620 4.620 4.648 -0.028 RESID 117 (P): C 175.600 175.600 175.934 -0.334 RESID 117 (P): CA 64.100 64.100 62.937 1.163 RESID 117 (P): CB 32.600 32.600 31.967 0.633 RESID 118 (N): N 128.800 128.800 121.308 7.492 RESID 118 (N): HA 5.310 5.310 4.958 0.352 RESID 118 (N): C 174.500 174.500 174.214 0.286 RESID 118 (N): CA 51.600 51.600 53.502 -1.902 RESID 118 (N): CB 36.200 36.200 37.612 -1.413 RESID 118 (N): H 8.710 8.710 7.964 0.746 RESID 119 (N): N 117.600 117.600 117.645 -0.045 RESID 119 (N): HA 5.020 5.020 4.948 0.072 RESID 119 (N): C 177.500 177.500 175.755 1.745 RESID 119 (N): CA 51.900 51.900 53.194 -1.294 RESID 119 (N): CB 39.100 39.100 39.195 -0.095 RESID 119 (N): H 8.120 8.120 8.366 -0.246 RESID 120 (T): N 124.400 124.400 117.322 7.078 RESID 120 (T): HA 3.850 3.850 4.245 -0.395 RESID 120 (T): C 176.400 176.400 174.850 1.550 RESID 120 (T): CA 69.100 69.100 65.087 4.013 RESID 120 (T): CB 66.800 66.800 68.883 -2.083 RESID 120 (T): H 10.730 10.730 9.084 1.646 RESID 121 (H): N 113.400 113.400 118.429 -5.029 RESID 121 (H): HA 5.420 5.420 4.907 0.513 RESID 121 (H): C 174.800 174.800 175.038 -0.238 RESID 121 (H): CA 53.900 53.900 55.714 -1.814 RESID 121 (H): CB 29.400 29.400 30.184 -0.784 RESID 121 (H): H 6.860 6.860 7.873 -1.013 RESID 122 (E): N 120.200 120.200 120.680 -0.480 RESID 122 (E): HA 3.700 3.700 3.980 -0.280 RESID 122 (E): C 177.200 177.200 178.014 -0.814 RESID 122 (E): CA 61.200 61.200 59.845 1.355 RESID 122 (E): CB 29.900 29.900 29.153 0.747 RESID 122 (E): H 7.540 7.540 7.810 -0.270 RESID 123 (Q): N 117.200 117.200 118.087 -0.887 RESID 123 (Q): HA 3.970 3.970 4.072 -0.102 RESID 123 (Q): C 178.600 178.600 178.056 0.544 RESID 123 (Q): CA 59.500 59.500 58.259 1.241 RESID 123 (Q): CB 27.100 27.100 27.661 -0.561 RESID 123 (Q): H 8.920 8.920 8.381 0.539 RESID 124 (L): N 122.000 122.000 121.722 0.278 RESID 124 (L): HA 4.090 4.090 4.098 -0.008 RESID 124 (L): C 179.100 179.100 178.503 0.597 RESID 124 (L): CA 58.600 58.600 57.283 1.317 RESID 124 (L): CB 42.000 42.000 40.904 1.096 RESID 124 (L): H 7.940 7.940 7.812 0.128 RESID 125 (L): N 118.900 118.900 118.815 0.085 RESID 125 (L): HA 4.000 4.000 3.979 0.021 RESID 125 (L): C 179.200 179.200 179.116 0.084 RESID 125 (L): CA 58.900 58.900 57.839 1.061 RESID 125 (L): CB 41.100 41.100 41.277 -0.177 RESID 125 (L): H 8.030 8.030 7.821 0.209 RESID 126 (R): N 118.800 118.800 119.530 -0.730 RESID 126 (R): HA 4.030 4.030 3.895 0.135 RESID 126 (R): C 179.700 179.700 178.446 1.254 RESID 126 (R): CA 60.600 60.600 60.065 0.535 RESID 126 (R): CB 29.100 29.100 29.939 -0.839 RESID 126 (R): H 9.010 9.010 8.175 0.835 RESID 127 (K): N 122.700 122.700 119.678 3.022 RESID 127 (K): HA 4.150 4.150 4.072 0.078 RESID 127 (K): C 179.800 179.800 178.932 0.868 RESID 127 (K): CA 60.100 60.100 59.008 1.092 RESID 127 (K): CB 31.700 31.700 31.391 0.309 RESID 127 (K): H 8.160 8.160 7.661 0.499 RESID 128 (S): N 118.300 118.300 117.303 0.997 RESID 128 (S): HA 4.320 4.320 4.094 0.226 RESID 128 (S): C 175.500 175.500 176.528 -1.028 RESID 128 (S): CA 63.600 63.600 62.750 0.850 RESID 128 (S): CB 62.600 62.600 62.807 -0.207 RESID 128 (S): H 7.830 7.830 7.758 0.072 RESID 129 (E): N 125.200 125.200 122.978 2.222 RESID 129 (E): HA 3.900 3.900 4.027 -0.127 RESID 129 (E): C 177.400 177.400 178.183 -0.783 RESID 129 (E): CA 59.200 59.200 59.133 0.067 RESID 129 (E): CB 30.900 30.900 29.808 1.092 RESID 129 (E): H 8.580 8.580 8.147 0.433 RESID 130 (A): N 119.500 119.500 121.943 -2.443 RESID 130 (A): HA 3.850 3.850 3.761 0.089 RESID 130 (A): C 181.000 181.000 179.507 1.493 RESID 130 (A): CA 55.000 55.000 55.281 -0.281 RESID 130 (A): CB 17.600 17.600 17.734 -0.134 RESID 130 (A): H 7.950 7.950 8.067 -0.117 RESID 131 (Q): N 118.600 118.600 118.875 -0.275 RESID 131 (Q): HA 3.990 3.990 3.919 0.071 RESID 131 (Q): C 177.200 177.200 177.844 -0.644 RESID 131 (Q): CA 58.800 58.800 58.952 -0.152 RESID 131 (Q): CB 28.000 28.000 28.622 -0.622 RESID 131 (Q): H 7.520 7.520 8.099 -0.579 RESID 132 (A): N 123.100 123.100 121.788 1.312 RESID 132 (A): HA 3.930 3.930 4.011 -0.081 RESID 132 (A): C 179.500 179.500 179.450 0.050 RESID 132 (A): CA 55.600 55.600 55.030 0.570 RESID 132 (A): CB 18.400 18.400 18.425 -0.025 RESID 132 (A): H 8.000 8.000 7.902 0.098 RESID 133 (K): N 117.200 117.200 118.229 -1.029 RESID 133 (K): HA 3.450 3.450 3.438 0.012 RESID 133 (K): C 180.800 180.800 179.537 1.263 RESID 133 (K): CA 59.500 59.500 59.192 0.308 RESID 133 (K): CB 32.200 32.200 31.946 0.254 RESID 133 (K): H 8.170 8.170 7.918 0.252 RESID 134 (K): N 122.600 122.600 119.186 3.414 RESID 134 (K): HA 3.960 3.960 4.067 -0.107 RESID 134 (K): C 178.700 178.700 178.317 0.383 RESID 134 (K): CA 59.200 59.200 58.740 0.460 RESID 134 (K): CB 32.200 32.200 32.047 0.153 RESID 134 (K): H 7.830 7.830 7.861 -0.031 RESID 135 (E): N 116.500 116.500 117.017 -0.517 RESID 135 (E): HA 4.030 4.030 4.414 -0.384 RESID 135 (E): C 174.500 174.500 174.982 -0.482 RESID 135 (E): CA 56.700 56.700 56.012 0.688 RESID 135 (E): CB 29.700 29.700 29.802 -0.102 RESID 135 (E): H 7.680 7.680 7.574 0.106 RESID 136 (K): N 116.800 116.800 117.063 -0.263 RESID 136 (K): HA 3.540 3.540 3.959 -0.419 RESID 136 (K): C 175.000 175.000 175.812 -0.812 RESID 136 (K): CA 56.800 56.800 56.589 0.211 RESID 136 (K): CB 28.800 28.800 29.612 -0.812 RESID 136 (K): H 7.820 7.820 7.552 0.268 RESID 137 (L): N 117.000 117.000 119.445 -2.445 RESID 137 (L): HA 4.190 4.190 4.216 -0.026 RESID 137 (L): C 178.500 178.500 178.097 0.403 RESID 137 (L): CA 55.000 55.000 55.218 -0.218 RESID 137 (L): CB 44.000 44.000 41.860 2.140 RESID 137 (L): H 7.650 7.650 8.299 -0.649 RESID 138 (N): N 118.700 118.700 119.318 -0.618 RESID 138 (N): HA 3.730 3.730 4.302 -0.572 RESID 138 (N): C 176.300 176.300 177.657 -1.357 RESID 138 (N): CA 56.600 56.600 56.416 0.184 RESID 138 (N): CB 38.700 38.700 38.483 0.217 RESID 138 (N): H 9.050 9.050 8.679 0.371 RESID 139 (I): N 123.800 123.800 118.974 4.826 RESID 139 (I): HA 3.380 3.380 3.768 -0.388 RESID 139 (I): C 176.700 176.700 176.379 0.321 RESID 139 (I): CA 65.700 65.700 63.373 2.327 RESID 139 (I): CB 37.000 37.000 38.159 -1.159 RESID 139 (I): H 8.350 8.350 8.004 0.346 RESID 140 (W): N 119.700 119.700 118.586 1.114 RESID 140 (W): HA 4.940 4.940 4.526 0.414 RESID 140 (W): C 176.200 176.200 176.369 -0.169 RESID 140 (W): CA 54.900 54.900 56.796 -1.896 RESID 140 (W): CB 30.000 30.000 29.690 0.310 RESID 140 (W): H 7.850 7.850 7.457 0.393 RESID 141 (S): N 116.100 116.100 116.003 0.097 RESID 141 (S): HA 4.220 4.220 4.550 -0.330 RESID 141 (S): C 175.200 175.200 174.459 0.741 RESID 141 (S): CA 59.800 59.800 58.789 1.011 RESID 141 (S): CB 64.600 64.600 62.231 2.369 RESID 141 (S): H 8.080 8.080 7.771 0.309 RESID 142 (E): N 121.200 121.200 125.844 -4.644 RESID 142 (E): HA 4.430 4.430 4.163 0.267 RESID 142 (E): C 176.200 176.200 176.619 -0.419 RESID 142 (E): CA 56.100 56.100 56.934 -0.834 RESID 142 (E): CB 30.500 30.500 30.336 0.164 RESID 142 (E): H 8.020 8.020 7.876 0.144 RESID 143 (D): N 121.400 121.400 122.720 -1.320 RESID 143 (D): HA 4.620 4.620 4.499 0.121 RESID 143 (D): C 176.100 176.100 176.361 -0.261 RESID 143 (D): CA 54.800 54.800 55.206 -0.406 RESID 143 (D): CB 41.200 41.200 41.620 -0.420 RESID 143 (D): H 8.370 8.370 8.419 -0.049 RESID 144 (N): N 119.300 119.300 122.631 -3.331 RESID 144 (N): HA 4.760 4.760 4.689 0.071 RESID 144 (N): C 175.200 175.200 174.757 0.443 RESID 144 (N): CA 53.200 53.200 53.572 -0.372 RESID 144 (N): CB 39.000 39.000 39.115 -0.115 RESID 144 (N): H 8.400 8.400 8.649 -0.249 RESID 145 (A): N 124.300 124.300 122.906 1.394 RESID 145 (A): HA 4.310 4.310 4.404 -0.094 RESID 145 (A): C 177.700 177.700 176.127 1.573 RESID 145 (A): CA 53.300 53.300 52.291 1.009 RESID 145 (A): CB 19.200 19.200 20.068 -0.868 RESID 145 (A): H 8.240 8.240 7.917 0.323 RESID 146 (D): N 119.200 119.200 120.275 -1.075 RESID 146 (D): HA 4.670 4.670 4.729 -0.059 RESID 146 (D): C 176.400 176.400 176.784 -0.384 RESID 146 (D): CA 54.400 54.400 54.109 0.291 RESID 146 (D): CB 41.200 41.200 40.117 1.083 RESID 146 (D): H 8.340 8.340 8.464 -0.124 RESID 147 (S): N 116.100 116.100 121.035 -4.935 RESID 147 (S): HA 4.450 4.450 4.536 -0.086 RESID 147 (S): C 175.200 175.200 175.880 -0.680 RESID 147 (S): CA 58.900 58.900 58.814 0.086 RESID 147 (S): CB 64.100 64.100 64.122 -0.022 RESID 147 (S): H 8.220 8.220 8.313 -0.093 RESID 148 (G): N 111.200 111.200 109.909 1.291 RESID 148 (G): C 173.400 173.400 172.521 0.879 RESID 148 (G): CA 45.500 45.500 45.364 0.137 RESID 148 (G): H 8.470 8.470 8.628 -0.158 N HA C CA CB H RESID 3 (S): 0.637 0.369 ----- 0.766 3.720 0.488 RESID 4 (T): ----- -0.297 -0.207 0.344 -0.015 ----- RESID 5 (K): -1.469 0.271 0.164 -1.549 -0.100 -0.375 RESID 6 (K): 8.155 -0.022 1.585 0.235 -0.894 0.248 RESID 7 (L): 2.778 -1.152 0.306 -0.199 -1.799 -0.125 RESID 8 (H): 0.897 -0.003 -0.373 0.696 -0.275 0.393 RESID 9 (K): 0.422 0.216 0.197 0.043 1.209 -0.143 RESID 10 (E): 0.958 0.071 -1.166 0.296 0.688 0.694 RESID 11 (P): ----- 0.320 -0.176 -0.075 0.795 ----- RESID 12 (A): -4.850 -0.282 -0.330 0.793 1.139 -0.841 RESID 13 (T): -4.938 0.023 0.905 -1.143 -0.863 0.044 RESID 14 (L): -1.783 -0.102 1.091 0.890 -0.069 0.384 RESID 15 (I): 0.672 -0.037 -0.238 1.599 -1.067 -0.135 RESID 16 (K): -3.699 -0.150 -0.502 1.628 -1.718 -0.262 RESID 17 (A): 3.017 0.046 -0.871 0.132 -1.118 0.818 RESID 18 (I): 0.299 -0.303 -1.622 0.929 -1.123 -0.433 RESID 19 (D): 3.527 -0.147 -0.730 0.263 -3.140 0.036 RESID 20 (G): -4.178 ----- -1.656 0.172 ----- -0.220 RESID 21 (D): -6.328 0.181 -0.032 -1.736 -0.634 -0.469 RESID 22 (T): -1.646 0.155 0.690 -0.049 0.521 0.296 RESID 23 (V): -3.891 -0.096 -1.133 0.271 0.772 -0.233 RESID 24 (K): 4.279 0.070 0.321 0.627 -0.457 0.473 RESID 25 (L): 4.193 0.230 -0.249 0.105 0.373 0.098 RESID 26 (M): 2.103 -0.103 0.644 -0.595 -2.277 0.598 RESID 27 (Y): 0.266 0.103 -1.026 0.530 1.469 -0.408 RESID 28 (K): -0.674 -0.144 0.744 0.235 -0.537 -0.046 RESID 29 (G): -0.326 ----- -0.904 0.649 ----- -0.075 RESID 30 (Q): -1.401 0.148 -0.401 0.004 2.012 0.047 RESID 31 (P): ----- 0.056 1.612 -0.589 0.248 ----- RESID 32 (M): -0.106 -0.210 0.304 1.191 -0.105 0.157 RESID 33 (T): 1.106 -0.570 -0.801 1.621 -0.451 0.384 RESID 34 (F): -1.058 -0.106 -0.755 0.040 -0.102 0.020 RESID 35 (R): 1.791 -0.460 0.314 -1.950 -0.950 0.800 RESID 38 (L): ----- 0.096 -1.314 0.698 -0.750 ----- RESID 39 (V): -6.199 0.657 0.939 -1.088 1.019 -0.453 RESID 40 (D): -3.747 0.193 -0.915 1.393 -0.023 0.133 RESID 41 (T): 0.532 0.205 ----- -0.851 -0.347 -0.862 RESID 42 (P): ----- -0.019 ----- -0.541 0.408 ----- RESID 50 (G): ----- ----- 5.586 ----- ----- ----- RESID 51 (V): 0.038 0.293 2.621 -0.838 ----- 0.426 RESID 54 (Y): ----- ----- 0.135 ----- ----- ----- RESID 55 (G): 2.501 ----- 2.529 4.146 ----- -0.213 RESID 57 (E): ----- 0.070 2.064 1.918 ----- ----- RESID 58 (A): 2.096 0.043 -1.137 0.910 0.317 0.489 RESID 59 (S): -4.055 -0.515 0.297 0.388 0.487 -0.022 RESID 60 (A): -0.331 -0.014 0.103 0.024 -0.240 -0.259 RESID 61 (F): 2.251 -0.197 0.860 0.383 0.356 0.745 RESID 62 (T): 3.262 -0.211 -1.127 0.276 -0.211 -0.234 RESID 63 (K): -1.208 -0.381 -1.407 0.836 0.833 -0.179 RESID 64 (K): -2.712 0.031 -0.489 -0.109 -0.210 0.103 RESID 65 (M): -0.340 -0.134 0.582 2.098 0.377 -0.244 RESID 66 (V): -5.731 0.312 0.114 -0.760 0.103 0.541 RESID 67 (E): 2.614 -0.151 0.369 0.574 -0.647 0.614 RESID 68 (N): -2.081 -0.023 -0.334 -0.565 -0.487 -0.346 RESID 69 (A): -1.143 0.258 0.568 -1.101 -0.018 -0.621 RESID 70 (K): 2.592 0.065 0.335 0.777 -1.221 0.949 RESID 71 (K): 2.148 0.108 -0.365 -0.221 2.364 1.405 RESID 72 (I): 1.379 0.290 0.308 -1.798 -0.667 0.212 RESID 73 (E): -4.717 0.065 -0.629 -0.751 3.019 -0.271 RESID 74 (V): -1.884 -0.213 -0.403 0.028 1.980 0.415 RESID 75 (E): -1.701 0.001 -0.013 0.693 3.666 -0.297 RESID 76 (F): -1.401 -0.413 -0.511 0.664 -0.268 0.254 RESID 77 (D): -0.479 0.356 0.227 -2.707 -0.118 0.878 RESID 78 (K): -0.229 -0.260 0.482 0.652 0.770 1.787 RESID 79 (G): 1.926 ----- -0.384 0.376 ----- 1.141 RESID 80 (Q): 4.881 -0.179 0.699 0.778 -0.354 0.209 RESID 81 (R): -2.520 0.364 0.795 -1.047 1.283 0.057 RESID 82 (T): 0.308 0.596 0.995 -1.161 0.251 -0.055 RESID 83 (D): -0.119 0.093 0.722 -2.387 -0.459 -0.349 RESID 85 (Y): 1.789 0.019 0.392 -0.789 -0.605 -1.202 RESID 86 (G): 1.445 ----- 0.088 0.328 ----- 0.150 RESID 87 (R): 0.824 -0.019 0.231 -0.338 -0.758 0.975 RESID 88 (G): 0.244 ----- -1.192 0.771 ----- 0.448 RESID 89 (L): -1.811 0.368 -0.681 -1.163 1.737 -0.429 RESID 90 (A): -4.758 0.181 1.255 0.491 1.755 -0.241 RESID 91 (Y): 2.119 0.189 -0.673 -0.877 -2.008 0.002 RESID 92 (I): -2.067 0.222 -1.453 -1.574 -0.168 -0.680 RESID 93 (Y): -1.734 0.154 -0.663 0.166 2.007 0.215 RESID 94 (A): -1.236 0.427 -1.408 -0.883 1.624 0.124 RESID 95 (D): 2.488 0.101 -0.165 1.127 -0.817 0.378 RESID 96 (G): 0.120 ----- -0.488 0.169 ----- 1.328 RESID 97 (K): -1.736 0.024 -0.094 -0.453 -0.278 -0.059 RESID 98 (M): 2.952 -0.263 0.744 -0.126 3.535 0.214 RESID 99 (V): -22.014 0.153 -0.143 -0.173 1.068 1.546 RESID 100 (N): -9.585 -0.194 -3.047 -0.106 -3.141 1.637 RESID 101 (E): -7.725 -0.333 -1.976 0.567 0.605 -1.518 RESID 102 (A): -0.195 0.005 -0.236 0.029 -0.416 0.148 RESID 103 (L): -2.321 -0.474 -0.116 -0.211 3.828 -0.504 RESID 104 (V): -1.719 -0.119 0.791 -0.641 0.285 -0.612 RESID 105 (R): 2.447 -0.114 -1.793 -1.527 -2.018 0.584 RESID 106 (Q): -4.376 0.124 0.143 -0.960 -0.789 -0.947 RESID 107 (G): 0.331 ----- -1.680 0.140 ----- 0.343 RESID 108 (L): -3.190 -0.240 -2.804 -1.241 -0.270 -0.761 RESID 109 (A): -6.500 -0.088 -1.026 -0.427 3.129 -0.499 RESID 110 (K): -1.971 0.192 0.021 -0.862 -0.778 0.062 RESID 111 (V): 1.386 0.416 0.470 -0.760 -0.981 0.140 RESID 112 (A): 0.497 -0.283 -2.699 1.501 2.912 -0.223 RESID 114 (V): -1.586 -0.334 -0.724 -0.210 -1.322 -0.490 RESID 115 (Y): 2.561 0.214 0.654 -1.286 -1.278 0.514 RESID 116 (K): -1.333 -0.568 -0.494 0.904 -0.437 -0.070 RESID 117 (P): ----- -0.028 -0.334 1.163 0.633 ----- RESID 118 (N): 7.492 0.352 0.286 -1.902 -1.413 0.746 RESID 119 (N): -0.045 0.072 1.745 -1.294 -0.095 -0.246 RESID 120 (T): 7.078 -0.395 1.550 4.013 -2.083 1.646 RESID 121 (H): -5.029 0.513 -0.238 -1.814 -0.784 -1.013 RESID 122 (E): -0.480 -0.280 -0.814 1.355 0.747 -0.270 RESID 123 (Q): -0.887 -0.102 0.544 1.241 -0.561 0.539 RESID 124 (L): 0.278 -0.008 0.597 1.317 1.096 0.128 RESID 125 (L): 0.085 0.021 0.084 1.061 -0.177 0.209 RESID 126 (R): -0.730 0.135 1.254 0.535 -0.839 0.835 RESID 127 (K): 3.022 0.078 0.868 1.092 0.309 0.499 RESID 128 (S): 0.997 0.226 -1.028 0.850 -0.207 0.072 RESID 129 (E): 2.222 -0.127 -0.783 0.067 1.092 0.433 RESID 130 (A): -2.443 0.089 1.493 -0.281 -0.134 -0.117 RESID 131 (Q): -0.275 0.071 -0.644 -0.152 -0.622 -0.579 RESID 132 (A): 1.312 -0.081 0.050 0.570 -0.025 0.098 RESID 133 (K): -1.029 0.012 1.263 0.308 0.254 0.252 RESID 134 (K): 3.414 -0.107 0.383 0.460 0.153 -0.031 RESID 135 (E): -0.517 -0.384 -0.482 0.688 -0.102 0.106 RESID 136 (K): -0.263 -0.419 -0.812 0.211 -0.812 0.268 RESID 137 (L): -2.445 -0.026 0.403 -0.218 2.140 -0.649 RESID 138 (N): -0.618 -0.572 -1.357 0.184 0.217 0.371 RESID 139 (I): 4.826 -0.388 0.321 2.327 -1.159 0.346 RESID 140 (W): 1.114 0.414 -0.169 -1.896 0.310 0.393 RESID 141 (S): 0.097 -0.330 0.741 1.011 2.369 0.309 RESID 142 (E): -4.644 0.267 -0.419 -0.834 0.164 0.144 RESID 143 (D): -1.320 0.121 -0.261 -0.406 -0.420 -0.049 RESID 144 (N): -3.331 0.071 0.443 -0.372 -0.115 -0.249 RESID 145 (A): 1.394 -0.094 1.573 1.009 -0.868 0.323 RESID 146 (D): -1.075 -0.059 -0.384 0.291 1.083 -0.124 RESID 147 (S): -4.935 -0.086 -0.680 0.086 -0.022 -0.093 RESID 148 (G): 1.291 ----- 0.879 0.137 ----- -0.158 DATA CS_STAT_INFO N RMS: 3.594 ppm Count: 124 Average Difference: 0.509 +/- 3.573 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 140 Average Difference: 0.004 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 130 Average Difference: 0.029 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 131 Average Difference: -0.071 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 120 Average Difference: -0.121 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 124 Average Difference: -0.105 +/- 0.566 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 117.151 3.149 RESID 2 (T): HA 4.430 4.430 4.231 0.199 RESID 2 (T): C 174.400 174.400 174.276 0.124 RESID 2 (T): CA 62.100 62.100 62.621 -0.521 RESID 2 (T): CB 69.900 69.900 69.160 0.740 RESID 2 (T): H 8.320 8.320 8.249 0.071 RESID 3 (S): N 118.700 118.700 122.921 -4.221 RESID 3 (S): HA 5.000 5.000 4.580 0.420 RESID 3 (S): CA 58.400 58.400 57.439 0.961 RESID 3 (S): CB 68.800 68.800 63.818 4.982 RESID 3 (S): H 8.520 8.520 8.402 0.118 RESID 4 (T): HA 4.380 4.380 4.228 0.152 RESID 4 (T): C 174.400 174.400 174.240 0.160 RESID 4 (T): CA 62.000 62.000 64.263 -2.263 RESID 4 (T): CB 69.700 69.700 68.540 1.160 RESID 5 (K): N 124.000 124.000 125.722 -1.722 RESID 5 (K): HA 4.370 4.370 4.212 0.158 RESID 5 (K): C 176.100 176.100 175.384 0.716 RESID 5 (K): CA 56.500 56.500 56.536 -0.036 RESID 5 (K): CB 32.900 32.900 32.992 -0.092 RESID 5 (K): H 8.320 8.320 8.300 0.020 RESID 6 (K): N 122.500 122.500 116.238 6.262 RESID 6 (K): HA 4.400 4.400 3.918 0.482 RESID 6 (K): C 176.200 176.200 175.598 0.602 RESID 6 (K): CA 55.900 55.900 57.558 -1.658 RESID 6 (K): CB 33.600 33.600 31.806 1.794 RESID 6 (K): H 8.220 8.220 7.949 0.271 RESID 7 (L): N 122.200 122.200 119.329 2.871 RESID 7 (L): HA 4.550 4.550 5.054 -0.504 RESID 7 (L): C 176.600 176.600 176.536 0.064 RESID 7 (L): CA 54.800 54.800 53.122 1.678 RESID 7 (L): CB 41.500 41.500 44.125 -2.625 RESID 7 (L): H 8.340 8.340 8.515 -0.175 RESID 8 (H): N 119.200 119.200 116.147 3.053 RESID 8 (H): HA 4.990 4.990 4.848 0.142 RESID 8 (H): C 173.700 173.700 174.569 -0.869 RESID 8 (H): CA 55.300 55.300 54.905 0.395 RESID 8 (H): CB 32.200 32.200 30.590 1.610 RESID 8 (H): H 8.860 8.860 8.351 0.509 RESID 9 (K): N 124.000 124.000 125.380 -1.380 RESID 9 (K): HA 4.840 4.840 5.095 -0.255 RESID 9 (K): C 176.400 176.400 176.883 -0.483 RESID 9 (K): CA 55.700 55.700 55.145 0.555 RESID 9 (K): CB 34.700 34.700 34.199 0.501 RESID 9 (K): H 8.480 8.480 8.685 -0.205 RESID 10 (E): N 123.100 123.100 123.005 0.095 RESID 10 (E): HA 5.060 5.060 4.954 0.106 RESID 10 (E): C 173.200 173.200 174.293 -1.093 RESID 10 (E): CA 53.400 53.400 53.090 0.310 RESID 10 (E): CB 33.000 33.000 31.601 1.399 RESID 10 (E): H 9.390 9.390 8.880 0.510 RESID 11 (P): HA 4.900 4.900 4.770 0.130 RESID 11 (P): C 175.400 175.400 175.561 -0.161 RESID 11 (P): CA 63.100 63.100 62.943 0.157 RESID 11 (P): CB 33.000 33.000 32.390 0.610 RESID 12 (A): N 119.700 119.700 123.718 -4.018 RESID 12 (A): HA 4.990 4.990 5.345 -0.355 RESID 12 (A): C 175.400 175.400 175.539 -0.139 RESID 12 (A): CA 51.600 51.600 51.001 0.599 RESID 12 (A): CB 24.600 24.600 23.377 1.224 RESID 12 (A): H 8.070 8.070 8.663 -0.593 RESID 13 (T): N 109.100 109.100 115.500 -6.400 RESID 13 (T): HA 4.700 4.700 4.689 0.011 RESID 13 (T): C 174.000 174.000 173.264 0.736 RESID 13 (T): CA 60.700 60.700 61.431 -0.731 RESID 13 (T): CB 71.600 71.600 71.987 -0.387 RESID 13 (T): H 8.090 8.090 8.122 -0.032 RESID 14 (L): N 125.200 125.200 127.510 -2.310 RESID 14 (L): HA 4.140 4.140 4.274 -0.134 RESID 14 (L): C 176.700 176.700 175.707 0.993 RESID 14 (L): CA 56.800 56.800 55.636 1.164 RESID 14 (L): CB 42.900 42.900 42.948 -0.048 RESID 14 (L): H 9.150 9.150 8.730 0.420 RESID 15 (I): N 125.200 125.200 124.699 0.501 RESID 15 (I): HA 4.220 4.220 4.126 0.094 RESID 15 (I): C 175.900 175.900 175.948 -0.048 RESID 15 (I): CA 64.300 64.300 62.762 1.538 RESID 15 (I): CB 38.700 38.700 38.916 -0.216 RESID 15 (I): H 8.460 8.460 8.471 -0.011 RESID 16 (K): N 114.100 114.100 118.412 -4.312 RESID 16 (K): HA 4.460 4.460 4.616 -0.156 RESID 16 (K): C 174.000 174.000 174.224 -0.224 RESID 16 (K): CA 56.600 56.600 54.859 1.741 RESID 16 (K): CB 35.300 35.300 36.440 -1.140 RESID 16 (K): H 8.050 8.050 8.224 -0.174 RESID 17 (A): N 129.100 129.100 126.890 2.210 RESID 17 (A): HA 4.480 4.480 4.343 0.137 RESID 17 (A): C 175.700 175.700 176.790 -1.090 RESID 17 (A): CA 52.300 52.300 52.224 0.076 RESID 17 (A): CB 18.200 18.200 19.028 -0.828 RESID 17 (A): H 9.470 9.470 8.651 0.819 RESID 18 (I): N 123.500 123.500 123.419 0.081 RESID 18 (I): HA 4.110 4.110 3.978 0.132 RESID 18 (I): C 175.100 175.100 176.070 -0.970 RESID 18 (I): CA 63.200 63.200 62.122 1.078 RESID 18 (I): CB 37.800 37.800 38.279 -0.479 RESID 18 (I): H 8.070 8.070 8.236 -0.166 RESID 19 (D): N 120.500 120.500 115.912 4.588 RESID 19 (D): HA 4.730 4.730 4.674 0.056 RESID 19 (D): C 176.800 176.800 175.486 1.314 RESID 19 (D): CA 53.400 53.400 53.085 0.315 RESID 19 (D): CB 40.100 40.100 41.480 -1.380 RESID 19 (D): H 8.290 8.290 8.197 0.093 RESID 20 (G): N 103.500 103.500 104.787 -1.287 RESID 20 (G): C 173.300 173.300 175.408 -2.108 RESID 20 (G): CA 47.700 47.700 47.234 0.466 RESID 20 (G): H 8.460 8.460 8.605 -0.145 RESID 21 (D): N 111.200 111.200 118.193 -6.993 RESID 21 (D): HA 4.850 4.850 4.717 0.133 RESID 21 (D): C 175.300 175.300 176.239 -0.939 RESID 21 (D): CA 52.100 52.100 54.088 -1.988 RESID 21 (D): CB 40.600 40.600 42.603 -2.003 RESID 21 (D): H 7.640 7.640 8.706 -1.066 RESID 22 (T): N 113.200 113.200 118.458 -5.258 RESID 22 (T): HA 5.700 5.700 5.240 0.460 RESID 22 (T): C 174.000 174.000 173.661 0.339 RESID 22 (T): CA 61.000 61.000 62.749 -1.749 RESID 22 (T): CB 71.800 71.800 70.001 1.800 RESID 22 (T): H 7.610 7.610 8.528 -0.918 RESID 23 (V): N 118.000 118.000 120.489 -2.489 RESID 23 (V): HA 4.620 4.620 4.789 -0.169 RESID 23 (V): C 172.100 172.100 173.339 -1.239 RESID 23 (V): CA 60.100 60.100 59.173 0.927 RESID 23 (V): CB 36.200 36.200 35.396 0.804 RESID 23 (V): H 8.910 8.910 8.193 0.717 RESID 24 (K): N 127.000 127.000 123.221 3.779 RESID 24 (K): HA 5.440 5.440 5.391 0.049 RESID 24 (K): C 175.200 175.200 175.045 0.155 RESID 24 (K): CA 55.600 55.600 54.943 0.657 RESID 24 (K): CB 34.400 34.400 34.617 -0.217 RESID 24 (K): H 9.470 9.470 8.889 0.581 RESID 25 (L): N 127.000 127.000 122.548 4.452 RESID 25 (L): HA 5.210 5.210 4.986 0.224 RESID 25 (L): C 174.500 174.500 174.822 -0.322 RESID 25 (L): CA 53.100 53.100 52.790 0.310 RESID 25 (L): CB 45.500 45.500 45.034 0.466 RESID 25 (L): H 9.380 9.380 9.121 0.259 RESID 26 (M): N 122.000 122.000 119.928 2.072 RESID 26 (M): HA 4.880 4.880 4.890 -0.010 RESID 26 (M): C 175.100 175.100 174.518 0.582 RESID 26 (M): CA 54.700 54.700 55.368 -0.668 RESID 26 (M): CB 31.400 31.400 33.265 -1.865 RESID 26 (M): H 9.530 9.530 8.940 0.590 RESID 27 (Y): N 129.600 129.600 129.686 -0.086 RESID 27 (Y): HA 5.050 5.050 4.936 0.114 RESID 27 (Y): C 173.900 173.900 175.043 -1.143 RESID 27 (Y): CA 57.000 57.000 56.558 0.442 RESID 27 (Y): CB 41.700 41.700 39.828 1.872 RESID 27 (Y): H 9.040 9.040 9.466 -0.426 RESID 28 (K): N 127.600 127.600 128.378 -0.778 RESID 28 (K): HA 3.590 3.590 3.759 -0.169 RESID 28 (K): C 176.900 176.900 176.092 0.808 RESID 28 (K): CA 57.100 57.100 56.835 0.265 RESID 28 (K): CB 29.700 29.700 30.183 -0.483 RESID 28 (K): H 9.310 9.310 9.371 -0.061 RESID 29 (G): N 102.400 102.400 102.333 0.067 RESID 29 (G): C 173.600 173.600 174.144 -0.544 RESID 29 (G): CA 45.600 45.600 44.890 0.710 RESID 29 (G): H 8.450 8.450 8.599 -0.149 RESID 30 (Q): N 119.300 119.300 118.797 0.503 RESID 30 (Q): HA 5.030 5.030 4.901 0.129 RESID 30 (Q): C 173.200 173.200 173.202 -0.002 RESID 30 (Q): CA 52.200 52.200 52.014 0.186 RESID 30 (Q): CB 31.200 31.200 29.776 1.424 RESID 30 (Q): H 7.820 7.820 7.783 0.037 RESID 31 (P): HA 4.880 4.880 4.975 -0.095 RESID 31 (P): C 177.400 177.400 175.807 1.593 RESID 31 (P): CA 62.600 62.600 63.069 -0.469 RESID 31 (P): CB 31.900 31.900 31.864 0.036 RESID 32 (M): N 125.700 125.700 125.750 -0.050 RESID 32 (M): HA 4.670 4.670 4.966 -0.296 RESID 32 (M): C 174.600 174.600 174.259 0.341 RESID 32 (M): CA 55.800 55.800 54.472 1.328 RESID 32 (M): CB 37.200 37.200 37.364 -0.163 RESID 32 (M): H 9.570 9.570 9.368 0.202 RESID 33 (T): N 123.600 123.600 122.026 1.574 RESID 33 (T): HA 4.510 4.510 5.131 -0.621 RESID 33 (T): C 173.100 173.100 174.102 -1.002 RESID 33 (T): CA 64.300 64.300 62.922 1.378 RESID 33 (T): CB 68.800 68.800 69.469 -0.669 RESID 33 (T): H 8.990 8.990 8.604 0.386 RESID 34 (F): N 126.100 126.100 126.308 -0.208 RESID 34 (F): HA 4.890 4.890 4.954 -0.064 RESID 34 (F): C 173.400 173.400 174.180 -0.780 RESID 34 (F): CA 57.300 57.300 56.986 0.314 RESID 34 (F): CB 41.900 41.900 42.277 -0.377 RESID 34 (F): H 9.610 9.610 9.581 0.029 RESID 35 (R): N 124.200 124.200 121.971 2.229 RESID 35 (R): HA 5.080 5.080 4.720 0.360 RESID 35 (R): C 174.600 174.600 174.053 0.547 RESID 35 (R): CA 52.100 52.100 54.624 -2.524 RESID 35 (R): CB 33.600 33.600 33.280 0.320 RESID 35 (R): H 9.640 9.640 9.078 0.562 RESID 38 (L): HA 4.330 4.330 4.119 0.211 RESID 38 (L): C 175.200 175.200 177.327 -2.127 RESID 38 (L): CA 56.600 56.600 56.099 0.501 RESID 38 (L): CB 40.100 40.100 40.718 -0.618 RESID 39 (V): N 104.500 104.500 113.146 -8.646 RESID 39 (V): HA 5.580 5.580 5.093 0.487 RESID 39 (V): C 175.600 175.600 174.305 1.295 RESID 39 (V): CA 57.800 57.800 59.160 -1.360 RESID 39 (V): CB 36.400 36.400 35.349 1.051 RESID 39 (V): H 6.920 6.920 7.665 -0.745 RESID 40 (D): N 121.500 121.500 123.232 -1.732 RESID 40 (D): HA 5.260 5.260 5.203 0.057 RESID 40 (D): C 174.600 174.600 175.393 -0.793 RESID 40 (D): CA 54.100 54.100 53.341 0.759 RESID 40 (D): CB 44.100 44.100 43.963 0.137 RESID 40 (D): H 8.880 8.880 8.954 -0.074 RESID 41 (T): N 118.700 118.700 117.950 0.750 RESID 41 (T): HA 5.020 5.020 5.013 0.007 RESID 41 (T): CA 58.300 58.300 59.072 -0.772 RESID 41 (T): CB 68.900 68.900 69.141 -0.241 RESID 41 (T): H 8.520 8.520 9.366 -0.846 RESID 42 (P): HA 4.440 4.440 4.593 -0.153 RESID 42 (P): CA 62.200 62.200 62.353 -0.153 RESID 42 (P): CB 32.300 32.300 32.959 -0.659 RESID 50 (G): C 179.800 179.800 174.844 4.956 RESID 51 (V): N 119.200 119.200 118.848 0.352 RESID 51 (V): HA 4.160 4.160 4.066 0.094 RESID 51 (V): C 178.600 178.600 176.737 1.863 RESID 51 (V): CA 63.500 63.500 64.503 -1.003 RESID 51 (V): H 7.820 7.820 8.368 -0.548 RESID 54 (Y): C 176.300 176.300 175.968 0.332 RESID 55 (G): N 108.900 108.900 115.272 -6.372 RESID 55 (G): C 174.300 174.300 171.715 2.585 RESID 55 (G): CA 48.400 48.400 43.830 4.571 RESID 55 (G): H 8.810 8.810 7.933 0.877 RESID 57 (E): HA 4.010 4.010 3.870 0.140 RESID 57 (E): C 179.500 179.500 178.181 1.319 RESID 57 (E): CA 61.700 61.700 59.910 1.790 RESID 58 (A): N 125.000 125.000 122.227 2.773 RESID 58 (A): HA 4.170 4.170 3.905 0.265 RESID 58 (A): C 178.700 178.700 179.637 -0.937 RESID 58 (A): CA 55.800 55.800 55.406 0.394 RESID 58 (A): CB 18.200 18.200 17.916 0.284 RESID 58 (A): H 8.940 8.940 8.631 0.309 RESID 59 (S): N 111.900 111.900 114.563 -2.663 RESID 59 (S): HA 3.740 3.740 4.159 -0.419 RESID 59 (S): C 177.100 177.100 176.551 0.549 RESID 59 (S): CA 62.000 62.000 61.828 0.172 RESID 59 (S): CB 62.900 62.900 62.825 0.075 RESID 59 (S): H 8.340 8.340 8.326 0.014 RESID 60 (A): N 122.900 122.900 124.357 -1.457 RESID 60 (A): HA 4.070 4.070 4.065 0.005 RESID 60 (A): C 179.100 179.100 178.724 0.376 RESID 60 (A): CA 55.100 55.100 54.720 0.380 RESID 60 (A): CB 18.200 18.200 18.465 -0.265 RESID 60 (A): H 8.440 8.440 7.596 0.844 RESID 61 (F): N 121.700 121.700 119.326 2.374 RESID 61 (F): HA 4.050 4.050 4.087 -0.037 RESID 61 (F): C 178.100 178.100 177.487 0.613 RESID 61 (F): CA 61.800 61.800 61.997 -0.197 RESID 61 (F): CB 39.800 39.800 39.297 0.502 RESID 61 (F): H 8.190 8.190 8.685 -0.495 RESID 62 (T): N 120.200 120.200 115.814 4.386 RESID 62 (T): HA 3.560 3.560 3.772 -0.212 RESID 62 (T): C 175.300 175.300 176.243 -0.943 RESID 62 (T): CA 67.600 67.600 67.112 0.488 RESID 62 (T): CB 68.400 68.400 68.674 -0.274 RESID 62 (T): H 8.540 8.540 8.570 -0.030 RESID 63 (K): N 120.000 120.000 121.887 -1.887 RESID 63 (K): HA 3.560 3.560 3.792 -0.232 RESID 63 (K): C 176.800 176.800 178.708 -1.908 RESID 63 (K): CA 60.400 60.400 60.049 0.351 RESID 63 (K): CB 33.300 33.300 32.279 1.020 RESID 63 (K): H 7.910 7.910 7.834 0.076 RESID 64 (K): N 117.200 117.200 117.546 -0.346 RESID 64 (K): HA 3.940 3.940 3.984 -0.044 RESID 64 (K): C 178.700 178.700 179.301 -0.601 RESID 64 (K): CA 59.200 59.200 59.394 -0.194 RESID 64 (K): CB 31.900 31.900 32.439 -0.539 RESID 64 (K): H 8.000 8.000 8.105 -0.105 RESID 65 (M): N 116.200 116.200 117.122 -0.922 RESID 65 (M): HA 3.890 3.890 4.199 -0.309 RESID 65 (M): C 179.200 179.200 178.317 0.883 RESID 65 (M): CA 59.800 59.800 58.535 1.265 RESID 65 (M): CB 32.200 32.200 32.763 -0.563 RESID 65 (M): H 7.680 7.680 7.570 0.110 RESID 66 (V): N 107.700 107.700 115.983 -8.283 RESID 66 (V): HA 4.150 4.150 3.828 0.323 RESID 66 (V): C 177.500 177.500 178.458 -0.958 RESID 66 (V): CA 64.300 64.300 65.533 -1.233 RESID 66 (V): CB 31.100 31.100 31.062 0.038 RESID 66 (V): H 8.220 8.220 8.220 0.000 RESID 67 (E): N 121.000 121.000 118.867 2.133 RESID 67 (E): HA 3.960 3.960 4.123 -0.163 RESID 67 (E): C 178.000 178.000 177.452 0.548 RESID 67 (E): CA 59.200 59.200 58.847 0.353 RESID 67 (E): CB 29.100 29.100 29.572 -0.472 RESID 67 (E): H 8.750 8.750 8.037 0.713 RESID 68 (N): N 113.400 113.400 114.893 -1.493 RESID 68 (N): HA 4.660 4.660 4.751 -0.091 RESID 68 (N): C 174.600 174.600 174.385 0.215 RESID 68 (N): CA 53.400 53.400 53.440 -0.040 RESID 68 (N): CB 38.900 38.900 39.496 -0.596 RESID 68 (N): H 7.400 7.400 7.607 -0.207 RESID 69 (A): N 121.100 121.100 122.168 -1.068 RESID 69 (A): HA 4.490 4.490 4.222 0.268 RESID 69 (A): C 177.800 177.800 177.119 0.681 RESID 69 (A): CA 51.400 51.400 51.878 -0.478 RESID 69 (A): CB 19.200 19.200 19.879 -0.679 RESID 69 (A): H 6.680 6.680 7.207 -0.527 RESID 70 (K): N 125.700 125.700 121.455 4.245 RESID 70 (K): HA 4.370 4.370 4.253 0.117 RESID 70 (K): C 177.800 177.800 177.186 0.614 RESID 70 (K): CA 57.800 57.800 57.078 0.722 RESID 70 (K): CB 32.000 32.000 33.212 -1.212 RESID 70 (K): H 10.130 10.130 8.464 1.666 RESID 71 (K): N 121.300 121.300 119.296 2.004 RESID 71 (K): HA 4.660 4.660 4.511 0.149 RESID 71 (K): C 174.600 174.600 174.858 -0.258 RESID 71 (K): CA 55.500 55.500 55.712 -0.212 RESID 71 (K): CB 35.400 35.400 32.778 2.622 RESID 71 (K): H 8.920 8.920 7.908 1.012 RESID 72 (I): N 128.900 128.900 127.650 1.250 RESID 72 (I): HA 5.240 5.240 5.104 0.136 RESID 72 (I): C 175.300 175.300 175.216 0.084 RESID 72 (I): CA 58.700 58.700 60.272 -1.572 RESID 72 (I): CB 38.100 38.100 39.155 -1.055 RESID 72 (I): H 8.960 8.960 8.941 0.019 RESID 73 (E): N 123.100 123.100 127.332 -4.232 RESID 73 (E): HA 5.240 5.240 5.263 -0.023 RESID 73 (E): C 174.900 174.900 175.453 -0.553 RESID 73 (E): CA 53.600 53.600 54.300 -0.700 RESID 73 (E): CB 36.200 36.200 33.682 2.518 RESID 73 (E): H 8.810 8.810 9.083 -0.273 RESID 74 (V): N 117.300 117.300 119.338 -2.038 RESID 74 (V): HA 4.550 4.550 4.698 -0.148 RESID 74 (V): C 174.000 174.000 174.420 -0.420 RESID 74 (V): CA 59.500 59.500 60.006 -0.506 RESID 74 (V): CB 34.200 34.200 32.833 1.367 RESID 74 (V): H 9.510 9.510 9.084 0.426 RESID 75 (E): N 126.900 126.900 128.192 -1.292 RESID 75 (E): HA 5.160 5.160 4.989 0.171 RESID 75 (E): C 175.600 175.600 175.553 0.047 RESID 75 (E): CA 54.500 54.500 54.186 0.314 RESID 75 (E): CB 35.900 35.900 31.912 3.988 RESID 75 (E): H 8.860 8.860 9.118 -0.258 RESID 76 (F): N 126.400 126.400 127.634 -1.234 RESID 76 (F): HA 4.740 4.740 5.100 -0.360 RESID 76 (F): C 175.600 175.600 175.949 -0.349 RESID 76 (F): CA 59.500 59.500 58.510 0.990 RESID 76 (F): CB 39.700 39.700 39.804 -0.104 RESID 76 (F): H 8.770 8.770 8.889 -0.119 RESID 77 (D): N 123.000 123.000 124.097 -1.097 RESID 77 (D): HA 5.310 5.310 4.863 0.447 RESID 77 (D): C 177.600 177.600 176.834 0.766 RESID 77 (D): CA 51.800 51.800 54.574 -2.774 RESID 77 (D): CB 42.900 42.900 43.266 -0.365 RESID 77 (D): H 9.310 9.310 8.644 0.666 RESID 78 (K): N 119.100 119.100 118.914 0.186 RESID 78 (K): HA 4.240 4.240 4.456 -0.216 RESID 78 (K): C 177.100 177.100 176.690 0.410 RESID 78 (K): CA 57.700 57.700 57.215 0.485 RESID 78 (K): CB 33.400 33.400 32.059 1.341 RESID 78 (K): H 10.360 10.360 8.603 1.757 RESID 79 (G): N 111.100 111.100 109.163 1.937 RESID 79 (G): C 173.600 173.600 174.087 -0.487 RESID 79 (G): CA 44.500 44.500 44.575 -0.075 RESID 79 (G): H 8.680 8.680 8.050 0.630 RESID 80 (Q): N 124.800 124.800 120.139 4.661 RESID 80 (Q): HA 4.140 4.140 4.486 -0.346 RESID 80 (Q): C 176.900 176.900 175.434 1.466 RESID 80 (Q): CA 57.200 57.200 55.485 1.715 RESID 80 (Q): CB 29.200 29.200 30.885 -1.685 RESID 80 (Q): H 8.800 8.800 9.003 -0.203 RESID 81 (R): N 120.700 120.700 119.369 1.331 RESID 81 (R): HA 4.620 4.620 4.363 0.257 RESID 81 (R): C 176.200 176.200 175.123 1.077 RESID 81 (R): CA 57.500 57.500 57.313 0.187 RESID 81 (R): CB 32.000 32.000 31.437 0.563 RESID 81 (R): H 8.640 8.640 8.546 0.094 RESID 82 (T): N 107.900 107.900 109.512 -1.612 RESID 82 (T): HA 5.540 5.540 4.877 0.663 RESID 82 (T): C 174.600 174.600 173.528 1.072 RESID 82 (T): CA 58.400 58.400 59.485 -1.085 RESID 82 (T): CB 72.500 72.500 71.878 0.622 RESID 82 (T): H 7.300 7.300 7.387 -0.087 RESID 83 (D): N 121.300 121.300 122.517 -1.217 RESID 83 (D): HA 4.660 4.660 4.599 0.061 RESID 83 (D): C 179.000 179.000 178.292 0.708 RESID 83 (D): CA 51.700 51.700 53.275 -1.575 RESID 83 (D): CB 42.100 42.100 42.717 -0.617 RESID 83 (D): H 8.590 8.590 8.957 -0.367 RESID 85 (Y): N 119.300 119.300 117.982 1.318 RESID 85 (Y): HA 4.600 4.600 4.505 0.095 RESID 85 (Y): C 176.100 176.100 176.184 -0.084 RESID 85 (Y): CA 57.100 57.100 58.276 -1.176 RESID 85 (Y): CB 37.900 37.900 38.704 -0.804 RESID 85 (Y): H 7.650 7.650 8.458 -0.808 RESID 86 (G): N 108.500 108.500 106.618 1.882 RESID 86 (G): C 174.400 174.400 173.769 0.631 RESID 86 (G): CA 45.400 45.400 44.855 0.545 RESID 86 (G): H 8.120 8.120 8.014 0.106 RESID 87 (R): N 121.600 121.600 120.587 1.013 RESID 87 (R): HA 4.430 4.430 4.680 -0.250 RESID 87 (R): C 177.000 177.000 176.413 0.587 RESID 87 (R): CA 55.300 55.300 55.309 -0.009 RESID 87 (R): CB 30.000 30.000 31.346 -1.346 RESID 87 (R): H 8.600 8.600 7.606 0.994 RESID 88 (G): N 108.000 108.000 108.825 -0.825 RESID 88 (G): C 171.800 171.800 172.709 -0.909 RESID 88 (G): CA 44.800 44.800 43.995 0.805 RESID 88 (G): H 8.780 8.780 8.418 0.362 RESID 89 (L): N 125.100 125.100 126.432 -1.332 RESID 89 (L): HA 5.190 5.190 4.857 0.333 RESID 89 (L): C 174.800 174.800 175.423 -0.623 RESID 89 (L): CA 52.800 52.800 53.865 -1.065 RESID 89 (L): CB 42.900 42.900 41.292 1.608 RESID 89 (L): H 8.220 8.220 8.770 -0.550 RESID 90 (A): N 119.900 119.900 124.152 -4.252 RESID 90 (A): HA 4.790 4.790 4.690 0.100 RESID 90 (A): C 177.000 177.000 175.876 1.124 RESID 90 (A): CA 50.800 50.800 50.298 0.502 RESID 90 (A): CB 23.700 23.700 22.164 1.536 RESID 90 (A): H 7.400 7.400 7.731 -0.331 RESID 91 (Y): N 122.400 122.400 120.359 2.041 RESID 91 (Y): HA 4.650 4.650 4.447 0.203 RESID 91 (Y): C 174.600 174.600 174.941 -0.341 RESID 91 (Y): CA 57.200 57.200 57.666 -0.466 RESID 91 (Y): CB 37.600 37.600 39.158 -1.558 RESID 91 (Y): H 9.000 9.000 8.863 0.137 RESID 92 (I): N 122.200 122.200 123.950 -1.750 RESID 92 (I): HA 4.950 4.950 4.741 0.209 RESID 92 (I): C 173.700 173.700 175.057 -1.357 RESID 92 (I): CA 58.700 58.700 60.451 -1.751 RESID 92 (I): CB 38.900 38.900 39.397 -0.497 RESID 92 (I): H 7.830 7.830 8.743 -0.913 RESID 93 (Y): N 126.200 126.200 126.483 -0.283 RESID 93 (Y): HA 5.080 5.080 5.166 -0.086 RESID 93 (Y): C 173.900 173.900 174.544 -0.644 RESID 93 (Y): CA 56.500 56.500 55.968 0.532 RESID 93 (Y): CB 41.500 41.500 40.813 0.687 RESID 93 (Y): H 9.540 9.540 9.228 0.312 RESID 94 (A): N 125.700 125.700 125.823 -0.123 RESID 94 (A): HA 4.960 4.960 4.942 0.018 RESID 94 (A): C 175.700 175.700 177.010 -1.310 RESID 94 (A): CA 49.700 49.700 50.006 -0.306 RESID 94 (A): CB 20.900 20.900 20.294 0.606 RESID 94 (A): H 9.230 9.230 9.183 0.047 RESID 95 (D): N 127.600 127.600 125.258 2.342 RESID 95 (D): HA 4.430 4.430 4.177 0.253 RESID 95 (D): C 176.100 176.100 176.412 -0.312 RESID 95 (D): CA 56.500 56.500 55.285 1.216 RESID 95 (D): CB 39.500 39.500 40.526 -1.026 RESID 95 (D): H 9.720 9.720 9.456 0.264 RESID 96 (G): N 103.000 103.000 102.288 0.712 RESID 96 (G): C 173.800 173.800 174.303 -0.503 RESID 96 (G): CA 45.400 45.400 45.182 0.218 RESID 96 (G): H 9.420 9.420 8.451 0.969 RESID 97 (K): N 121.400 121.400 122.073 -0.673 RESID 97 (K): HA 4.670 4.670 4.608 0.062 RESID 97 (K): C 176.000 176.000 175.387 0.613 RESID 97 (K): CA 54.200 54.200 54.556 -0.356 RESID 97 (K): CB 33.100 33.100 33.313 -0.213 RESID 97 (K): H 7.870 7.870 7.973 -0.103 RESID 98 (M): N 127.000 127.000 127.261 -0.261 RESID 98 (M): HA 3.780 3.780 4.177 -0.397 RESID 98 (M): C 177.700 177.700 176.141 1.559 RESID 98 (M): CA 56.100 56.100 55.301 0.799 RESID 98 (M): CB 34.700 34.700 32.165 2.535 RESID 98 (M): H 9.280 9.280 9.126 0.154 RESID 99 (V): N 103.700 103.700 128.119 -24.419 RESID 99 (V): HA 3.730 3.730 3.538 0.192 RESID 99 (V): C 177.200 177.200 177.888 -0.688 RESID 99 (V): CA 66.100 66.100 65.905 0.195 RESID 99 (V): CB 32.400 32.400 30.872 1.528 RESID 99 (V): H 10.190 10.190 8.280 1.910 RESID 100 (N): N 108.600 108.600 117.832 -9.232 RESID 100 (N): HA 4.080 4.080 4.194 -0.114 RESID 100 (N): C 174.200 174.200 177.208 -3.008 RESID 100 (N): CA 57.200 57.200 57.333 -0.133 RESID 100 (N): CB 34.700 34.700 38.377 -3.676 RESID 100 (N): H 9.670 9.670 7.643 2.027 RESID 101 (E): N 112.800 112.800 120.476 -7.676 RESID 101 (E): HA 3.660 3.660 3.947 -0.287 RESID 101 (E): C 176.100 176.100 178.427 -2.327 RESID 101 (E): CA 59.800 59.800 59.407 0.393 RESID 101 (E): CB 30.200 30.200 29.534 0.666 RESID 101 (E): H 6.150 6.150 7.438 -1.288 RESID 102 (A): N 122.600 122.600 122.936 -0.336 RESID 102 (A): HA 4.070 4.070 4.060 0.010 RESID 102 (A): C 179.800 179.800 180.079 -0.279 RESID 102 (A): CA 55.300 55.300 55.291 0.009 RESID 102 (A): CB 17.900 17.900 18.230 -0.330 RESID 102 (A): H 7.810 7.810 8.346 -0.536 RESID 103 (L): N 116.100 116.100 118.377 -2.277 RESID 103 (L): HA 3.280 3.280 3.858 -0.578 RESID 103 (L): C 178.900 178.900 178.960 -0.060 RESID 103 (L): CA 57.800 57.800 58.137 -0.337 RESID 103 (L): CB 45.500 45.500 41.372 4.128 RESID 103 (L): H 8.070 8.070 8.709 -0.639 RESID 104 (V): N 116.600 116.600 118.629 -2.029 RESID 104 (V): HA 3.870 3.870 4.055 -0.185 RESID 104 (V): C 180.300 180.300 179.629 0.671 RESID 104 (V): CA 65.000 65.000 65.585 -0.585 RESID 104 (V): CB 32.000 32.000 31.603 0.397 RESID 104 (V): H 6.890 6.890 7.418 -0.528 RESID 105 (R): N 122.400 122.400 120.072 2.328 RESID 105 (R): HA 4.130 4.130 4.014 0.116 RESID 105 (R): C 176.000 176.000 177.690 -1.690 RESID 105 (R): CA 57.000 57.000 58.909 -1.909 RESID 105 (R): CB 28.300 28.300 30.377 -2.076 RESID 105 (R): H 9.140 9.140 8.520 0.620 RESID 106 (Q): N 112.000 112.000 115.120 -3.120 RESID 106 (Q): HA 4.320 4.320 4.309 0.011 RESID 106 (Q): C 175.600 175.600 175.527 0.073 RESID 106 (Q): CA 53.800 53.800 54.732 -0.932 RESID 106 (Q): CB 28.300 28.300 29.496 -1.196 RESID 106 (Q): H 7.120 7.120 7.965 -0.845 RESID 107 (G): N 107.100 107.100 106.574 0.526 RESID 107 (G): C 172.400 172.400 174.211 -1.811 RESID 107 (G): CA 46.300 46.300 46.007 0.293 RESID 107 (G): H 8.080 8.080 7.758 0.322 RESID 108 (L): N 115.100 115.100 118.674 -3.574 RESID 108 (L): HA 4.300 4.300 4.515 -0.215 RESID 108 (L): C 172.500 172.500 175.063 -2.563 RESID 108 (L): CA 53.300 53.300 54.641 -1.341 RESID 108 (L): CB 43.500 43.500 43.048 0.452 RESID 108 (L): H 7.810 7.810 8.656 -0.846 RESID 109 (A): N 112.900 112.900 119.340 -6.440 RESID 109 (A): HA 4.500 4.500 4.896 -0.396 RESID 109 (A): C 174.800 174.800 175.942 -1.142 RESID 109 (A): CA 49.900 49.900 50.268 -0.368 RESID 109 (A): CB 24.900 24.900 21.800 3.100 RESID 109 (A): H 6.950 6.950 7.492 -0.542 RESID 110 (K): N 117.700 117.700 120.981 -3.281 RESID 110 (K): HA 5.120 5.120 4.944 0.176 RESID 110 (K): C 175.800 175.800 175.861 -0.061 RESID 110 (K): CA 53.800 53.800 54.557 -0.757 RESID 110 (K): CB 35.300 35.300 36.002 -0.702 RESID 110 (K): H 7.890 7.890 8.836 -0.946 RESID 111 (V): N 123.100 123.100 122.144 0.956 RESID 111 (V): HA 4.630 4.630 4.440 0.190 RESID 111 (V): C 176.500 176.500 175.337 1.163 RESID 111 (V): CA 63.100 63.100 62.748 0.352 RESID 111 (V): CB 30.600 30.600 32.048 -1.448 RESID 111 (V): H 9.180 9.180 9.238 -0.058 RESID 112 (A): N 131.500 131.500 130.262 1.238 RESID 112 (A): HA 4.150 4.150 4.612 -0.462 RESID 112 (A): C 173.300 173.300 176.244 -2.944 RESID 112 (A): CA 51.300 51.300 50.152 1.148 RESID 112 (A): CB 23.900 23.900 21.055 2.845 RESID 112 (A): H 8.000 8.000 8.627 -0.627 RESID 114 (V): N 123.100 123.100 125.260 -2.160 RESID 114 (V): HA 3.550 3.550 3.922 -0.372 RESID 114 (V): C 174.600 174.600 175.665 -1.065 RESID 114 (V): CA 62.000 62.000 63.075 -1.075 RESID 114 (V): CB 30.300 30.300 32.010 -1.710 RESID 114 (V): H 7.480 7.480 8.283 -0.803 RESID 115 (Y): N 130.100 130.100 131.040 -0.940 RESID 115 (Y): HA 4.940 4.940 4.790 0.150 RESID 115 (Y): C 175.700 175.700 174.215 1.485 RESID 115 (Y): CA 54.900 54.900 56.010 -1.110 RESID 115 (Y): CB 38.200 38.200 39.154 -0.954 RESID 115 (Y): H 8.970 8.970 8.756 0.214 RESID 116 (K): N 125.400 125.400 127.068 -1.668 RESID 116 (K): HA 3.940 3.940 4.540 -0.600 RESID 116 (K): C 175.100 175.100 175.514 -0.414 RESID 116 (K): CA 56.400 56.400 55.905 0.495 RESID 116 (K): CB 31.600 31.600 31.870 -0.270 RESID 116 (K): H 8.770 8.770 8.290 0.480 RESID 117 (P): HA 4.620 4.620 4.725 -0.105 RESID 117 (P): C 175.600 175.600 175.916 -0.316 RESID 117 (P): CA 64.100 64.100 62.707 1.393 RESID 117 (P): CB 32.600 32.600 32.040 0.560 RESID 118 (N): N 128.800 128.800 121.180 7.620 RESID 118 (N): HA 5.310 5.310 4.949 0.361 RESID 118 (N): C 174.500 174.500 173.915 0.585 RESID 118 (N): CA 51.600 51.600 53.712 -2.112 RESID 118 (N): CB 36.200 36.200 37.846 -1.646 RESID 118 (N): H 8.710 8.710 8.058 0.652 RESID 119 (N): N 117.600 117.600 117.975 -0.375 RESID 119 (N): HA 5.020 5.020 4.963 0.057 RESID 119 (N): C 177.500 177.500 175.656 1.844 RESID 119 (N): CA 51.900 51.900 53.168 -1.268 RESID 119 (N): CB 39.100 39.100 39.804 -0.704 RESID 119 (N): H 8.120 8.120 8.245 -0.125 RESID 120 (T): N 124.400 124.400 118.767 5.633 RESID 120 (T): HA 3.850 3.850 4.082 -0.232 RESID 120 (T): C 176.400 176.400 175.117 1.283 RESID 120 (T): CA 69.100 69.100 66.871 2.229 RESID 120 (T): CB 66.800 66.800 68.750 -1.950 RESID 120 (T): H 10.730 10.730 9.457 1.273 RESID 121 (H): N 113.400 113.400 118.014 -4.614 RESID 121 (H): HA 5.420 5.420 4.724 0.696 RESID 121 (H): C 174.800 174.800 175.666 -0.866 RESID 121 (H): CA 53.900 53.900 55.578 -1.677 RESID 121 (H): CB 29.400 29.400 29.399 0.001 RESID 121 (H): H 6.860 6.860 7.758 -0.898 RESID 122 (E): N 120.200 120.200 120.164 0.036 RESID 122 (E): HA 3.700 3.700 3.965 -0.265 RESID 122 (E): C 177.200 177.200 178.005 -0.805 RESID 122 (E): CA 61.200 61.200 60.004 1.196 RESID 122 (E): CB 29.900 29.900 28.835 1.065 RESID 122 (E): H 7.540 7.540 7.670 -0.130 RESID 123 (Q): N 117.200 117.200 117.738 -0.538 RESID 123 (Q): HA 3.970 3.970 4.149 -0.179 RESID 123 (Q): C 178.600 178.600 178.104 0.496 RESID 123 (Q): CA 59.500 59.500 58.143 1.357 RESID 123 (Q): CB 27.100 27.100 28.029 -0.929 RESID 123 (Q): H 8.920 8.920 8.384 0.536 RESID 124 (L): N 122.000 122.000 122.168 -0.168 RESID 124 (L): HA 4.090 4.090 4.105 -0.015 RESID 124 (L): C 179.100 179.100 178.281 0.819 RESID 124 (L): CA 58.600 58.600 57.502 1.098 RESID 124 (L): CB 42.000 42.000 41.193 0.807 RESID 124 (L): H 7.940 7.940 7.746 0.194 RESID 125 (L): N 118.900 118.900 118.824 0.076 RESID 125 (L): HA 4.000 4.000 3.960 0.040 RESID 125 (L): C 179.200 179.200 179.141 0.059 RESID 125 (L): CA 58.900 58.900 58.152 0.748 RESID 125 (L): CB 41.100 41.100 41.397 -0.297 RESID 125 (L): H 8.030 8.030 8.384 -0.354 RESID 126 (R): N 118.800 118.800 119.265 -0.465 RESID 126 (R): HA 4.030 4.030 3.918 0.112 RESID 126 (R): C 179.700 179.700 178.735 0.965 RESID 126 (R): CA 60.600 60.600 60.090 0.510 RESID 126 (R): CB 29.100 29.100 30.032 -0.932 RESID 126 (R): H 9.010 9.010 8.405 0.605 RESID 127 (K): N 122.700 122.700 118.964 3.736 RESID 127 (K): HA 4.150 4.150 4.063 0.087 RESID 127 (K): C 179.800 179.800 179.073 0.727 RESID 127 (K): CA 60.100 60.100 59.278 0.822 RESID 127 (K): CB 31.700 31.700 31.842 -0.142 RESID 127 (K): H 8.160 8.160 8.407 -0.247 RESID 128 (S): N 118.300 118.300 117.019 1.281 RESID 128 (S): HA 4.320 4.320 4.195 0.125 RESID 128 (S): C 175.500 175.500 176.074 -0.574 RESID 128 (S): CA 63.600 63.600 62.663 0.937 RESID 128 (S): CB 62.600 62.600 63.148 -0.548 RESID 128 (S): H 7.830 7.830 7.632 0.198 RESID 129 (E): N 125.200 125.200 123.480 1.720 RESID 129 (E): HA 3.900 3.900 4.006 -0.106 RESID 129 (E): C 177.400 177.400 178.274 -0.874 RESID 129 (E): CA 59.200 59.200 59.291 -0.091 RESID 129 (E): CB 30.900 30.900 29.817 1.083 RESID 129 (E): H 8.580 8.580 8.381 0.199 RESID 130 (A): N 119.500 119.500 120.896 -1.396 RESID 130 (A): HA 3.850 3.850 3.817 0.033 RESID 130 (A): C 181.000 181.000 179.529 1.471 RESID 130 (A): CA 55.000 55.000 55.108 -0.108 RESID 130 (A): CB 17.600 17.600 17.948 -0.348 RESID 130 (A): H 7.950 7.950 8.253 -0.303 RESID 131 (Q): N 118.600 118.600 118.978 -0.378 RESID 131 (Q): HA 3.990 3.990 4.002 -0.012 RESID 131 (Q): C 177.200 177.200 178.065 -0.865 RESID 131 (Q): CA 58.800 58.800 58.616 0.184 RESID 131 (Q): CB 28.000 28.000 28.631 -0.631 RESID 131 (Q): H 7.520 7.520 7.576 -0.056 RESID 132 (A): N 123.100 123.100 122.281 0.819 RESID 132 (A): HA 3.930 3.930 4.038 -0.108 RESID 132 (A): C 179.500 179.500 179.325 0.175 RESID 132 (A): CA 55.600 55.600 55.233 0.367 RESID 132 (A): CB 18.400 18.400 18.493 -0.093 RESID 132 (A): H 8.000 8.000 8.082 -0.082 RESID 133 (K): N 117.200 117.200 117.666 -0.466 RESID 133 (K): HA 3.450 3.450 3.562 -0.112 RESID 133 (K): C 180.800 180.800 179.015 1.785 RESID 133 (K): CA 59.500 59.500 59.093 0.407 RESID 133 (K): CB 32.200 32.200 32.127 0.074 RESID 133 (K): H 8.170 8.170 7.884 0.286 RESID 134 (K): N 122.600 122.600 117.950 4.650 RESID 134 (K): HA 3.960 3.960 4.098 -0.138 RESID 134 (K): C 178.700 178.700 178.564 0.136 RESID 134 (K): CA 59.200 59.200 58.530 0.670 RESID 134 (K): CB 32.200 32.200 32.238 -0.038 RESID 134 (K): H 7.830 7.830 7.773 0.057 RESID 135 (E): N 116.500 116.500 117.476 -0.976 RESID 135 (E): HA 4.030 4.030 4.377 -0.347 RESID 135 (E): C 174.500 174.500 175.077 -0.577 RESID 135 (E): CA 56.700 56.700 56.192 0.508 RESID 135 (E): CB 29.700 29.700 29.779 -0.079 RESID 135 (E): H 7.680 7.680 7.790 -0.110 RESID 136 (K): N 116.800 116.800 116.302 0.498 RESID 136 (K): HA 3.540 3.540 4.010 -0.470 RESID 136 (K): C 175.000 175.000 176.125 -1.125 RESID 136 (K): CA 56.800 56.800 56.803 -0.004 RESID 136 (K): CB 28.800 28.800 29.661 -0.861 RESID 136 (K): H 7.820 7.820 7.364 0.456 RESID 137 (L): N 117.000 117.000 117.383 -0.383 RESID 137 (L): HA 4.190 4.190 4.210 -0.020 RESID 137 (L): C 178.500 178.500 178.376 0.124 RESID 137 (L): CA 55.000 55.000 55.026 -0.026 RESID 137 (L): CB 44.000 44.000 42.563 1.437 RESID 137 (L): H 7.650 7.650 8.107 -0.457 RESID 138 (N): N 118.700 118.700 118.717 -0.017 RESID 138 (N): HA 3.730 3.730 4.355 -0.625 RESID 138 (N): C 176.300 176.300 177.610 -1.310 RESID 138 (N): CA 56.600 56.600 56.211 0.389 RESID 138 (N): CB 38.700 38.700 38.282 0.418 RESID 138 (N): H 9.050 9.050 8.942 0.108 RESID 139 (I): N 123.800 123.800 113.329 10.471 RESID 139 (I): HA 3.380 3.380 3.951 -0.571 RESID 139 (I): C 176.700 176.700 176.032 0.668 RESID 139 (I): CA 65.700 65.700 62.687 3.013 RESID 139 (I): CB 37.000 37.000 37.307 -0.307 RESID 139 (I): H 8.350 8.350 7.517 0.833 RESID 140 (W): N 119.700 119.700 119.134 0.566 RESID 140 (W): HA 4.940 4.940 4.657 0.283 RESID 140 (W): C 176.200 176.200 176.188 0.012 RESID 140 (W): CA 54.900 54.900 56.361 -1.460 RESID 140 (W): CB 30.000 30.000 30.408 -0.408 RESID 140 (W): H 7.850 7.850 7.649 0.201 RESID 141 (S): N 116.100 116.100 115.962 0.138 RESID 141 (S): HA 4.220 4.220 4.521 -0.301 RESID 141 (S): C 175.200 175.200 174.939 0.261 RESID 141 (S): CA 59.800 59.800 58.588 1.212 RESID 141 (S): CB 64.600 64.600 63.446 1.155 RESID 141 (S): H 8.080 8.080 7.866 0.214 RESID 142 (E): N 121.200 121.200 125.889 -4.689 RESID 142 (E): HA 4.430 4.430 4.341 0.089 RESID 142 (E): C 176.200 176.200 176.386 -0.186 RESID 142 (E): CA 56.100 56.100 57.233 -1.133 RESID 142 (E): CB 30.500 30.500 30.139 0.361 RESID 142 (E): H 8.020 8.020 8.759 -0.739 RESID 143 (D): N 121.400 121.400 119.621 1.779 RESID 143 (D): HA 4.620 4.620 4.819 -0.199 RESID 143 (D): C 176.100 176.100 175.776 0.324 RESID 143 (D): CA 54.800 54.800 53.496 1.304 RESID 143 (D): CB 41.200 41.200 40.779 0.421 RESID 143 (D): H 8.370 8.370 7.939 0.431 RESID 144 (N): N 119.300 119.300 122.367 -3.067 RESID 144 (N): HA 4.760 4.760 4.695 0.065 RESID 144 (N): C 175.200 175.200 175.106 0.094 RESID 144 (N): CA 53.200 53.200 53.350 -0.150 RESID 144 (N): CB 39.000 39.000 39.345 -0.345 RESID 144 (N): H 8.400 8.400 8.447 -0.047 RESID 145 (A): N 124.300 124.300 123.641 0.659 RESID 145 (A): HA 4.310 4.310 4.135 0.175 RESID 145 (A): C 177.700 177.700 176.875 0.825 RESID 145 (A): CA 53.300 53.300 52.476 0.824 RESID 145 (A): CB 19.200 19.200 18.299 0.901 RESID 145 (A): H 8.240 8.240 8.124 0.116 RESID 146 (D): N 119.200 119.200 120.540 -1.340 RESID 146 (D): HA 4.670 4.670 4.635 0.035 RESID 146 (D): C 176.400 176.400 176.047 0.353 RESID 146 (D): CA 54.400 54.400 54.240 0.160 RESID 146 (D): CB 41.200 41.200 40.214 0.987 RESID 146 (D): H 8.340 8.340 8.597 -0.257 RESID 147 (S): N 116.100 116.100 117.372 -1.272 RESID 147 (S): HA 4.450 4.450 4.367 0.083 RESID 147 (S): C 175.200 175.200 175.721 -0.521 RESID 147 (S): CA 58.900 58.900 58.754 0.146 RESID 147 (S): CB 64.100 64.100 63.804 0.296 RESID 147 (S): H 8.220 8.220 7.940 0.280 RESID 148 (G): N 111.200 111.200 109.461 1.739 RESID 148 (G): C 173.400 173.400 173.538 -0.138 RESID 148 (G): CA 45.500 45.500 44.744 0.756 RESID 148 (G): H 8.470 8.470 8.678 -0.208 N HA C CA CB H RESID 3 (S): -4.221 0.420 ----- 0.961 4.982 0.118 RESID 4 (T): ----- 0.152 0.160 -2.263 1.160 ----- RESID 5 (K): -1.722 0.158 0.716 -0.036 -0.092 0.020 RESID 6 (K): 6.262 0.482 0.602 -1.658 1.794 0.271 RESID 7 (L): 2.871 -0.504 0.064 1.678 -2.625 -0.175 RESID 8 (H): 3.053 0.142 -0.869 0.395 1.610 0.509 RESID 9 (K): -1.380 -0.255 -0.483 0.555 0.501 -0.205 RESID 10 (E): 0.095 0.106 -1.093 0.310 1.399 0.510 RESID 11 (P): ----- 0.130 -0.161 0.157 0.610 ----- RESID 12 (A): -4.018 -0.355 -0.139 0.599 1.224 -0.593 RESID 13 (T): -6.400 0.011 0.736 -0.731 -0.387 -0.032 RESID 14 (L): -2.310 -0.134 0.993 1.164 -0.048 0.420 RESID 15 (I): 0.501 0.094 -0.048 1.538 -0.216 -0.011 RESID 16 (K): -4.312 -0.156 -0.224 1.741 -1.140 -0.174 RESID 17 (A): 2.210 0.137 -1.090 0.076 -0.828 0.819 RESID 18 (I): 0.081 0.132 -0.970 1.078 -0.479 -0.166 RESID 19 (D): 4.588 0.056 1.314 0.315 -1.380 0.093 RESID 20 (G): -1.287 ----- -2.108 0.466 ----- -0.145 RESID 21 (D): -6.993 0.133 -0.939 -1.988 -2.003 -1.066 RESID 22 (T): -5.258 0.460 0.339 -1.749 1.800 -0.918 RESID 23 (V): -2.489 -0.169 -1.239 0.927 0.804 0.717 RESID 24 (K): 3.779 0.049 0.155 0.657 -0.217 0.581 RESID 25 (L): 4.452 0.224 -0.322 0.310 0.466 0.259 RESID 26 (M): 2.072 -0.010 0.582 -0.668 -1.865 0.590 RESID 27 (Y): -0.086 0.114 -1.143 0.442 1.872 -0.426 RESID 28 (K): -0.778 -0.169 0.808 0.265 -0.483 -0.061 RESID 29 (G): 0.067 ----- -0.544 0.710 ----- -0.149 RESID 30 (Q): 0.503 0.129 -0.002 0.186 1.424 0.037 RESID 31 (P): ----- -0.095 1.593 -0.469 0.036 ----- RESID 32 (M): -0.050 -0.296 0.341 1.328 -0.163 0.202 RESID 33 (T): 1.574 -0.621 -1.002 1.378 -0.669 0.386 RESID 34 (F): -0.208 -0.064 -0.780 0.314 -0.377 0.029 RESID 35 (R): 2.229 0.360 0.547 -2.524 0.320 0.562 RESID 38 (L): ----- 0.211 -2.127 0.501 -0.618 ----- RESID 39 (V): -8.646 0.487 1.295 -1.360 1.051 -0.745 RESID 40 (D): -1.732 0.057 -0.793 0.759 0.137 -0.074 RESID 41 (T): 0.750 0.007 ----- -0.772 -0.241 -0.846 RESID 42 (P): ----- -0.153 ----- -0.153 -0.659 ----- RESID 50 (G): ----- ----- 4.956 ----- ----- ----- RESID 51 (V): 0.352 0.094 1.863 -1.003 ----- -0.548 RESID 54 (Y): ----- ----- 0.332 ----- ----- ----- RESID 55 (G): -6.372 ----- 2.585 4.571 ----- 0.877 RESID 57 (E): ----- 0.140 1.319 1.790 ----- ----- RESID 58 (A): 2.773 0.265 -0.937 0.394 0.284 0.309 RESID 59 (S): -2.663 -0.419 0.549 0.172 0.075 0.014 RESID 60 (A): -1.457 0.005 0.376 0.380 -0.265 0.844 RESID 61 (F): 2.374 -0.037 0.613 -0.197 0.502 -0.495 RESID 62 (T): 4.386 -0.212 -0.943 0.488 -0.274 -0.030 RESID 63 (K): -1.887 -0.232 -1.908 0.351 1.020 0.076 RESID 64 (K): -0.346 -0.044 -0.601 -0.194 -0.539 -0.105 RESID 65 (M): -0.922 -0.309 0.883 1.265 -0.563 0.110 RESID 66 (V): -8.283 0.323 -0.958 -1.233 0.038 0.000 RESID 67 (E): 2.133 -0.163 0.548 0.353 -0.472 0.713 RESID 68 (N): -1.493 -0.091 0.215 -0.040 -0.596 -0.207 RESID 69 (A): -1.068 0.268 0.681 -0.478 -0.679 -0.527 RESID 70 (K): 4.245 0.117 0.614 0.722 -1.212 1.666 RESID 71 (K): 2.004 0.149 -0.258 -0.212 2.622 1.012 RESID 72 (I): 1.250 0.136 0.084 -1.572 -1.055 0.019 RESID 73 (E): -4.232 -0.023 -0.553 -0.700 2.518 -0.273 RESID 74 (V): -2.038 -0.148 -0.420 -0.506 1.367 0.426 RESID 75 (E): -1.292 0.171 0.047 0.314 3.988 -0.258 RESID 76 (F): -1.234 -0.360 -0.349 0.990 -0.104 -0.119 RESID 77 (D): -1.097 0.447 0.766 -2.774 -0.365 0.666 RESID 78 (K): 0.186 -0.216 0.410 0.485 1.341 1.757 RESID 79 (G): 1.937 ----- -0.487 -0.075 ----- 0.630 RESID 80 (Q): 4.661 -0.346 1.466 1.715 -1.685 -0.203 RESID 81 (R): 1.331 0.257 1.077 0.187 0.563 0.094 RESID 82 (T): -1.612 0.663 1.072 -1.085 0.622 -0.087 RESID 83 (D): -1.217 0.061 0.708 -1.575 -0.617 -0.367 RESID 85 (Y): 1.318 0.095 -0.084 -1.176 -0.804 -0.808 RESID 86 (G): 1.882 ----- 0.631 0.545 ----- 0.106 RESID 87 (R): 1.013 -0.250 0.587 -0.009 -1.346 0.994 RESID 88 (G): -0.825 ----- -0.909 0.805 ----- 0.362 RESID 89 (L): -1.332 0.333 -0.623 -1.065 1.608 -0.550 RESID 90 (A): -4.252 0.100 1.124 0.502 1.536 -0.331 RESID 91 (Y): 2.041 0.203 -0.341 -0.466 -1.558 0.137 RESID 92 (I): -1.750 0.209 -1.357 -1.751 -0.497 -0.913 RESID 93 (Y): -0.283 -0.086 -0.644 0.532 0.687 0.312 RESID 94 (A): -0.123 0.018 -1.310 -0.306 0.606 0.047 RESID 95 (D): 2.342 0.253 -0.312 1.216 -1.026 0.264 RESID 96 (G): 0.712 ----- -0.503 0.218 ----- 0.969 RESID 97 (K): -0.673 0.062 0.613 -0.356 -0.213 -0.103 RESID 98 (M): -0.261 -0.397 1.559 0.799 2.535 0.154 RESID 99 (V): -24.419 0.192 -0.688 0.195 1.528 1.910 RESID 100 (N): -9.232 -0.114 -3.008 -0.133 -3.676 2.027 RESID 101 (E): -7.676 -0.287 -2.327 0.393 0.666 -1.288 RESID 102 (A): -0.336 0.010 -0.279 0.009 -0.330 -0.536 RESID 103 (L): -2.277 -0.578 -0.060 -0.337 4.128 -0.639 RESID 104 (V): -2.029 -0.185 0.671 -0.585 0.397 -0.528 RESID 105 (R): 2.328 0.116 -1.690 -1.909 -2.076 0.620 RESID 106 (Q): -3.120 0.011 0.073 -0.932 -1.196 -0.845 RESID 107 (G): 0.526 ----- -1.811 0.293 ----- 0.322 RESID 108 (L): -3.574 -0.215 -2.563 -1.341 0.452 -0.846 RESID 109 (A): -6.440 -0.396 -1.142 -0.368 3.100 -0.542 RESID 110 (K): -3.281 0.176 -0.061 -0.757 -0.702 -0.946 RESID 111 (V): 0.956 0.190 1.163 0.352 -1.448 -0.058 RESID 112 (A): 1.238 -0.462 -2.944 1.148 2.845 -0.627 RESID 114 (V): -2.160 -0.372 -1.065 -1.075 -1.710 -0.803 RESID 115 (Y): -0.940 0.150 1.485 -1.110 -0.954 0.214 RESID 116 (K): -1.668 -0.600 -0.414 0.495 -0.270 0.480 RESID 117 (P): ----- -0.105 -0.316 1.393 0.560 ----- RESID 118 (N): 7.620 0.361 0.585 -2.112 -1.646 0.652 RESID 119 (N): -0.375 0.057 1.844 -1.268 -0.704 -0.125 RESID 120 (T): 5.633 -0.232 1.283 2.229 -1.950 1.273 RESID 121 (H): -4.614 0.696 -0.866 -1.677 0.001 -0.898 RESID 122 (E): 0.036 -0.265 -0.805 1.196 1.065 -0.130 RESID 123 (Q): -0.538 -0.179 0.496 1.357 -0.929 0.536 RESID 124 (L): -0.168 -0.015 0.819 1.098 0.807 0.194 RESID 125 (L): 0.076 0.040 0.059 0.748 -0.297 -0.354 RESID 126 (R): -0.465 0.112 0.965 0.510 -0.932 0.605 RESID 127 (K): 3.736 0.087 0.727 0.822 -0.142 -0.247 RESID 128 (S): 1.281 0.125 -0.574 0.937 -0.548 0.198 RESID 129 (E): 1.720 -0.106 -0.874 -0.091 1.083 0.199 RESID 130 (A): -1.396 0.033 1.471 -0.108 -0.348 -0.303 RESID 131 (Q): -0.378 -0.012 -0.865 0.184 -0.631 -0.056 RESID 132 (A): 0.819 -0.108 0.175 0.367 -0.093 -0.082 RESID 133 (K): -0.466 -0.112 1.785 0.407 0.074 0.286 RESID 134 (K): 4.650 -0.138 0.136 0.670 -0.038 0.057 RESID 135 (E): -0.976 -0.347 -0.577 0.508 -0.079 -0.110 RESID 136 (K): 0.498 -0.470 -1.125 -0.004 -0.861 0.456 RESID 137 (L): -0.383 -0.020 0.124 -0.026 1.437 -0.457 RESID 138 (N): -0.017 -0.625 -1.310 0.389 0.418 0.108 RESID 139 (I): 10.471 -0.571 0.668 3.013 -0.307 0.833 RESID 140 (W): 0.566 0.283 0.012 -1.460 -0.408 0.201 RESID 141 (S): 0.138 -0.301 0.261 1.212 1.155 0.214 RESID 142 (E): -4.689 0.089 -0.186 -1.133 0.361 -0.739 RESID 143 (D): 1.779 -0.199 0.324 1.304 0.421 0.431 RESID 144 (N): -3.067 0.065 0.094 -0.150 -0.345 -0.047 RESID 145 (A): 0.659 0.175 0.825 0.824 0.901 0.116 RESID 146 (D): -1.340 0.035 0.353 0.160 0.987 -0.257 RESID 147 (S): -1.272 0.083 -0.521 0.146 0.296 0.280 RESID 148 (G): 1.739 ----- -0.138 0.756 ----- -0.208 DATA CS_STAT_INFO N RMS: 3.853 ppm Count: 124 Average Difference: 0.518 +/- 3.833 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 140 Average Difference: -0.011 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 130 Average Difference: 0.026 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 131 Average Difference: -0.095 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 120 Average Difference: -0.130 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 124 Average Difference: -0.061 +/- 0.592 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 117.803 2.497 RESID 2 (T): HA 4.430 4.430 4.377 0.053 RESID 2 (T): C 174.400 174.400 174.590 -0.190 RESID 2 (T): CA 62.100 62.100 62.221 -0.121 RESID 2 (T): CB 69.900 69.900 68.948 0.952 RESID 2 (T): H 8.320 8.320 8.364 -0.044 RESID 3 (S): N 118.700 118.700 122.432 -3.732 RESID 3 (S): HA 5.000 5.000 4.611 0.389 RESID 3 (S): CA 58.400 58.400 57.669 0.731 RESID 3 (S): CB 68.800 68.800 63.969 4.830 RESID 3 (S): H 8.520 8.520 8.485 0.035 RESID 4 (T): HA 4.380 4.380 4.239 0.141 RESID 4 (T): C 174.400 174.400 174.358 0.042 RESID 4 (T): CA 62.000 62.000 62.559 -0.559 RESID 4 (T): CB 69.700 69.700 69.002 0.698 RESID 5 (K): N 124.000 124.000 127.543 -3.543 RESID 5 (K): HA 4.370 4.370 4.315 0.055 RESID 5 (K): C 176.100 176.100 175.861 0.239 RESID 5 (K): CA 56.500 56.500 56.468 0.032 RESID 5 (K): CB 32.900 32.900 32.356 0.544 RESID 5 (K): H 8.320 8.320 8.552 -0.232 RESID 6 (K): N 122.500 122.500 123.919 -1.419 RESID 6 (K): HA 4.400 4.400 4.486 -0.086 RESID 6 (K): C 176.200 176.200 175.186 1.014 RESID 6 (K): CA 55.900 55.900 55.797 0.103 RESID 6 (K): CB 33.600 33.600 33.742 -0.142 RESID 6 (K): H 8.220 8.220 8.111 0.109 RESID 7 (L): N 122.200 122.200 120.156 2.044 RESID 7 (L): HA 4.550 4.550 4.986 -0.436 RESID 7 (L): C 176.600 176.600 175.693 0.907 RESID 7 (L): CA 54.800 54.800 53.335 1.465 RESID 7 (L): CB 41.500 41.500 45.142 -3.643 RESID 7 (L): H 8.340 8.340 8.080 0.260 RESID 8 (H): N 119.200 119.200 114.287 4.913 RESID 8 (H): HA 4.990 4.990 5.043 -0.053 RESID 8 (H): C 173.700 173.700 174.296 -0.596 RESID 8 (H): CA 55.300 55.300 55.049 0.251 RESID 8 (H): CB 32.200 32.200 32.893 -0.693 RESID 8 (H): H 8.860 8.860 8.408 0.452 RESID 9 (K): N 124.000 124.000 122.740 1.260 RESID 9 (K): HA 4.840 4.840 4.569 0.271 RESID 9 (K): C 176.400 176.400 176.221 0.179 RESID 9 (K): CA 55.700 55.700 55.710 -0.010 RESID 9 (K): CB 34.700 34.700 33.568 1.132 RESID 9 (K): H 8.480 8.480 8.616 -0.136 RESID 10 (E): N 123.100 123.100 120.433 2.667 RESID 10 (E): HA 5.060 5.060 4.946 0.114 RESID 10 (E): C 173.200 173.200 174.175 -0.975 RESID 10 (E): CA 53.400 53.400 53.441 -0.041 RESID 10 (E): CB 33.000 33.000 32.980 0.020 RESID 10 (E): H 9.390 9.390 8.534 0.856 RESID 11 (P): HA 4.900 4.900 4.793 0.107 RESID 11 (P): C 175.400 175.400 175.613 -0.213 RESID 11 (P): CA 63.100 63.100 63.025 0.075 RESID 11 (P): CB 33.000 33.000 32.124 0.876 RESID 12 (A): N 119.700 119.700 124.658 -4.958 RESID 12 (A): HA 4.990 4.990 5.389 -0.399 RESID 12 (A): C 175.400 175.400 175.567 -0.167 RESID 12 (A): CA 51.600 51.600 50.983 0.617 RESID 12 (A): CB 24.600 24.600 23.578 1.022 RESID 12 (A): H 8.070 8.070 8.942 -0.872 RESID 13 (T): N 109.100 109.100 113.932 -4.832 RESID 13 (T): HA 4.700 4.700 4.636 0.064 RESID 13 (T): C 174.000 174.000 172.934 1.066 RESID 13 (T): CA 60.700 60.700 62.071 -1.371 RESID 13 (T): CB 71.600 71.600 72.550 -0.950 RESID 13 (T): H 8.090 8.090 8.282 -0.192 RESID 14 (L): N 125.200 125.200 126.987 -1.787 RESID 14 (L): HA 4.140 4.140 4.273 -0.133 RESID 14 (L): C 176.700 176.700 175.895 0.805 RESID 14 (L): CA 56.800 56.800 55.657 1.143 RESID 14 (L): CB 42.900 42.900 43.191 -0.291 RESID 14 (L): H 9.150 9.150 8.837 0.313 RESID 15 (I): N 125.200 125.200 124.615 0.585 RESID 15 (I): HA 4.220 4.220 4.199 0.021 RESID 15 (I): C 175.900 175.900 175.749 0.151 RESID 15 (I): CA 64.300 64.300 62.628 1.672 RESID 15 (I): CB 38.700 38.700 39.305 -0.605 RESID 15 (I): H 8.460 8.460 8.631 -0.171 RESID 16 (K): N 114.100 114.100 116.728 -2.628 RESID 16 (K): HA 4.460 4.460 4.654 -0.194 RESID 16 (K): C 174.000 174.000 174.041 -0.041 RESID 16 (K): CA 56.600 56.600 54.545 2.055 RESID 16 (K): CB 35.300 35.300 37.042 -1.742 RESID 16 (K): H 8.050 8.050 8.176 -0.126 RESID 17 (A): N 129.100 129.100 126.084 3.016 RESID 17 (A): HA 4.480 4.480 4.803 -0.323 RESID 17 (A): C 175.700 175.700 176.776 -1.076 RESID 17 (A): CA 52.300 52.300 52.383 -0.083 RESID 17 (A): CB 18.200 18.200 19.502 -1.302 RESID 17 (A): H 9.470 9.470 8.520 0.950 RESID 18 (I): N 123.500 123.500 121.867 1.633 RESID 18 (I): HA 4.110 4.110 4.519 -0.409 RESID 18 (I): C 175.100 175.100 176.463 -1.363 RESID 18 (I): CA 63.200 63.200 61.891 1.309 RESID 18 (I): CB 37.800 37.800 38.962 -1.161 RESID 18 (I): H 8.070 8.070 8.515 -0.445 RESID 19 (D): N 120.500 120.500 116.763 3.737 RESID 19 (D): HA 4.730 4.730 4.787 -0.057 RESID 19 (D): C 176.800 176.800 177.109 -0.309 RESID 19 (D): CA 53.400 53.400 53.265 0.135 RESID 19 (D): CB 40.100 40.100 43.814 -3.714 RESID 19 (D): H 8.290 8.290 8.148 0.142 RESID 20 (G): N 103.500 103.500 107.062 -3.562 RESID 20 (G): C 173.300 173.300 175.175 -1.875 RESID 20 (G): CA 47.700 47.700 46.642 1.058 RESID 20 (G): H 8.460 8.460 8.791 -0.331 RESID 21 (D): N 111.200 111.200 120.684 -9.484 RESID 21 (D): HA 4.850 4.850 4.640 0.210 RESID 21 (D): C 175.300 175.300 175.615 -0.315 RESID 21 (D): CA 52.100 52.100 56.085 -3.985 RESID 21 (D): CB 40.600 40.600 41.704 -1.104 RESID 21 (D): H 7.640 7.640 7.974 -0.334 RESID 22 (T): N 113.200 113.200 117.060 -3.860 RESID 22 (T): HA 5.700 5.700 5.402 0.298 RESID 22 (T): C 174.000 174.000 173.846 0.154 RESID 22 (T): CA 61.000 61.000 62.545 -1.545 RESID 22 (T): CB 71.800 71.800 70.524 1.276 RESID 22 (T): H 7.610 7.610 7.849 -0.239 RESID 23 (V): N 118.000 118.000 120.455 -2.455 RESID 23 (V): HA 4.620 4.620 4.763 -0.143 RESID 23 (V): C 172.100 172.100 173.402 -1.302 RESID 23 (V): CA 60.100 60.100 59.933 0.167 RESID 23 (V): CB 36.200 36.200 35.362 0.838 RESID 23 (V): H 8.910 8.910 9.232 -0.322 RESID 24 (K): N 127.000 127.000 122.132 4.868 RESID 24 (K): HA 5.440 5.440 5.190 0.250 RESID 24 (K): C 175.200 175.200 174.872 0.328 RESID 24 (K): CA 55.600 55.600 55.094 0.506 RESID 24 (K): CB 34.400 34.400 34.619 -0.219 RESID 24 (K): H 9.470 9.470 9.056 0.414 RESID 25 (L): N 127.000 127.000 122.773 4.227 RESID 25 (L): HA 5.210 5.210 4.986 0.224 RESID 25 (L): C 174.500 174.500 174.752 -0.252 RESID 25 (L): CA 53.100 53.100 52.985 0.115 RESID 25 (L): CB 45.500 45.500 45.205 0.295 RESID 25 (L): H 9.380 9.380 9.351 0.029 RESID 26 (M): N 122.000 122.000 119.974 2.026 RESID 26 (M): HA 4.880 4.880 4.933 -0.053 RESID 26 (M): C 175.100 175.100 174.474 0.626 RESID 26 (M): CA 54.700 54.700 55.098 -0.398 RESID 26 (M): CB 31.400 31.400 33.367 -1.967 RESID 26 (M): H 9.530 9.530 9.005 0.525 RESID 27 (Y): N 129.600 129.600 129.577 0.023 RESID 27 (Y): HA 5.050 5.050 4.790 0.260 RESID 27 (Y): C 173.900 173.900 175.354 -1.454 RESID 27 (Y): CA 57.000 57.000 56.921 0.079 RESID 27 (Y): CB 41.700 41.700 39.427 2.273 RESID 27 (Y): H 9.040 9.040 9.415 -0.375 RESID 28 (K): N 127.600 127.600 128.775 -1.175 RESID 28 (K): HA 3.590 3.590 3.764 -0.174 RESID 28 (K): C 176.900 176.900 175.699 1.201 RESID 28 (K): CA 57.100 57.100 57.308 -0.208 RESID 28 (K): CB 29.700 29.700 30.312 -0.612 RESID 28 (K): H 9.310 9.310 8.711 0.599 RESID 29 (G): N 102.400 102.400 103.075 -0.675 RESID 29 (G): C 173.600 173.600 174.242 -0.642 RESID 29 (G): CA 45.600 45.600 45.102 0.498 RESID 29 (G): H 8.450 8.450 8.593 -0.143 RESID 30 (Q): N 119.300 119.300 119.875 -0.575 RESID 30 (Q): HA 5.030 5.030 4.910 0.119 RESID 30 (Q): C 173.200 173.200 173.379 -0.179 RESID 30 (Q): CA 52.200 52.200 52.014 0.186 RESID 30 (Q): CB 31.200 31.200 28.894 2.306 RESID 30 (Q): H 7.820 7.820 7.872 -0.052 RESID 31 (P): HA 4.880 4.880 4.659 0.221 RESID 31 (P): C 177.400 177.400 176.405 0.995 RESID 31 (P): CA 62.600 62.600 63.315 -0.715 RESID 31 (P): CB 31.900 31.900 32.190 -0.290 RESID 32 (M): N 125.700 125.700 125.289 0.411 RESID 32 (M): HA 4.670 4.670 4.828 -0.158 RESID 32 (M): C 174.600 174.600 173.996 0.604 RESID 32 (M): CA 55.800 55.800 55.126 0.674 RESID 32 (M): CB 37.200 37.200 37.078 0.122 RESID 32 (M): H 9.570 9.570 9.412 0.158 RESID 33 (T): N 123.600 123.600 121.879 1.721 RESID 33 (T): HA 4.510 4.510 5.161 -0.651 RESID 33 (T): C 173.100 173.100 173.842 -0.742 RESID 33 (T): CA 64.300 64.300 62.649 1.651 RESID 33 (T): CB 68.800 68.800 69.465 -0.665 RESID 33 (T): H 8.990 8.990 8.760 0.230 RESID 34 (F): N 126.100 126.100 124.761 1.339 RESID 34 (F): HA 4.890 4.890 5.383 -0.493 RESID 34 (F): C 173.400 173.400 174.029 -0.629 RESID 34 (F): CA 57.300 57.300 56.804 0.496 RESID 34 (F): CB 41.900 41.900 43.609 -1.710 RESID 34 (F): H 9.610 9.610 9.567 0.043 RESID 35 (R): N 124.200 124.200 120.360 3.840 RESID 35 (R): HA 5.080 5.080 5.076 0.004 RESID 35 (R): C 174.600 174.600 174.397 0.203 RESID 35 (R): CA 52.100 52.100 54.472 -2.372 RESID 35 (R): CB 33.600 33.600 34.678 -1.077 RESID 35 (R): H 9.640 9.640 9.225 0.415 RESID 38 (L): HA 4.330 4.330 4.306 0.024 RESID 38 (L): C 175.200 175.200 176.946 -1.746 RESID 38 (L): CA 56.600 56.600 55.771 0.829 RESID 38 (L): CB 40.100 40.100 42.688 -2.588 RESID 39 (V): N 104.500 104.500 111.397 -6.897 RESID 39 (V): HA 5.580 5.580 4.891 0.689 RESID 39 (V): C 175.600 175.600 174.523 1.077 RESID 39 (V): CA 57.800 57.800 59.251 -1.450 RESID 39 (V): CB 36.400 36.400 34.556 1.844 RESID 39 (V): H 6.920 6.920 7.380 -0.460 RESID 40 (D): N 121.500 121.500 125.567 -4.067 RESID 40 (D): HA 5.260 5.260 5.004 0.256 RESID 40 (D): C 174.600 174.600 175.532 -0.932 RESID 40 (D): CA 54.100 54.100 52.769 1.331 RESID 40 (D): CB 44.100 44.100 42.968 1.132 RESID 40 (D): H 8.880 8.880 9.231 -0.351 RESID 41 (T): N 118.700 118.700 117.505 1.195 RESID 41 (T): HA 5.020 5.020 4.819 0.201 RESID 41 (T): CA 58.300 58.300 58.420 -0.120 RESID 41 (T): CB 68.900 68.900 69.239 -0.339 RESID 41 (T): H 8.520 8.520 8.149 0.371 RESID 42 (P): HA 4.440 4.440 4.553 -0.113 RESID 42 (P): CA 62.200 62.200 62.828 -0.628 RESID 42 (P): CB 32.300 32.300 30.829 1.471 RESID 50 (G): C 179.800 179.800 174.144 5.656 RESID 51 (V): N 119.200 119.200 119.649 -0.449 RESID 51 (V): HA 4.160 4.160 4.258 -0.098 RESID 51 (V): C 178.600 178.600 176.067 2.533 RESID 51 (V): CA 63.500 63.500 60.047 3.453 RESID 51 (V): H 7.820 7.820 7.549 0.271 RESID 54 (Y): C 176.300 176.300 176.550 -0.250 RESID 55 (G): N 108.900 108.900 107.817 1.083 RESID 55 (G): C 174.300 174.300 172.861 1.439 RESID 55 (G): CA 48.400 48.400 44.719 3.681 RESID 55 (G): H 8.810 8.810 7.902 0.908 RESID 57 (E): HA 4.010 4.010 4.249 -0.239 RESID 57 (E): C 179.500 179.500 176.456 3.044 RESID 57 (E): CA 61.700 61.700 55.800 5.900 RESID 58 (A): N 125.000 125.000 125.850 -0.850 RESID 58 (A): HA 4.170 4.170 4.048 0.122 RESID 58 (A): C 178.700 178.700 179.007 -0.307 RESID 58 (A): CA 55.800 55.800 56.056 -0.256 RESID 58 (A): CB 18.200 18.200 18.657 -0.457 RESID 58 (A): H 8.940 8.940 8.288 0.652 RESID 59 (S): N 111.900 111.900 114.755 -2.855 RESID 59 (S): HA 3.740 3.740 4.400 -0.660 RESID 59 (S): C 177.100 177.100 176.477 0.623 RESID 59 (S): CA 62.000 62.000 60.808 1.192 RESID 59 (S): CB 62.900 62.900 62.509 0.391 RESID 59 (S): H 8.340 8.340 8.521 -0.181 RESID 60 (A): N 122.900 122.900 123.529 -0.629 RESID 60 (A): HA 4.070 4.070 4.267 -0.197 RESID 60 (A): C 179.100 179.100 179.581 -0.481 RESID 60 (A): CA 55.100 55.100 54.614 0.486 RESID 60 (A): CB 18.200 18.200 17.876 0.324 RESID 60 (A): H 8.440 8.440 8.139 0.301 RESID 61 (F): N 121.700 121.700 119.732 1.968 RESID 61 (F): HA 4.050 4.050 4.212 -0.162 RESID 61 (F): C 178.100 178.100 177.350 0.750 RESID 61 (F): CA 61.800 61.800 61.107 0.693 RESID 61 (F): CB 39.800 39.800 39.177 0.623 RESID 61 (F): H 8.190 8.190 8.800 -0.610 RESID 62 (T): N 120.200 120.200 115.793 4.407 RESID 62 (T): HA 3.560 3.560 3.757 -0.197 RESID 62 (T): C 175.300 175.300 176.462 -1.162 RESID 62 (T): CA 67.600 67.600 66.845 0.755 RESID 62 (T): CB 68.400 68.400 68.389 0.011 RESID 62 (T): H 8.540 8.540 8.401 0.139 RESID 63 (K): N 120.000 120.000 121.886 -1.886 RESID 63 (K): HA 3.560 3.560 3.849 -0.289 RESID 63 (K): C 176.800 176.800 178.668 -1.868 RESID 63 (K): CA 60.400 60.400 59.876 0.524 RESID 63 (K): CB 33.300 33.300 32.425 0.875 RESID 63 (K): H 7.910 7.910 7.932 -0.022 RESID 64 (K): N 117.200 117.200 117.674 -0.474 RESID 64 (K): HA 3.940 3.940 4.013 -0.073 RESID 64 (K): C 178.700 178.700 179.306 -0.606 RESID 64 (K): CA 59.200 59.200 59.392 -0.191 RESID 64 (K): CB 31.900 31.900 32.519 -0.619 RESID 64 (K): H 8.000 8.000 8.113 -0.113 RESID 65 (M): N 116.200 116.200 117.447 -1.247 RESID 65 (M): HA 3.890 3.890 4.216 -0.326 RESID 65 (M): C 179.200 179.200 178.397 0.803 RESID 65 (M): CA 59.800 59.800 58.643 1.157 RESID 65 (M): CB 32.200 32.200 32.616 -0.416 RESID 65 (M): H 7.680 7.680 7.631 0.049 RESID 66 (V): N 107.700 107.700 115.434 -7.734 RESID 66 (V): HA 4.150 4.150 3.870 0.280 RESID 66 (V): C 177.500 177.500 177.620 -0.120 RESID 66 (V): CA 64.300 64.300 64.989 -0.689 RESID 66 (V): CB 31.100 31.100 31.140 -0.040 RESID 66 (V): H 8.220 8.220 7.866 0.354 RESID 67 (E): N 121.000 121.000 119.112 1.888 RESID 67 (E): HA 3.960 3.960 4.085 -0.125 RESID 67 (E): C 178.000 178.000 177.825 0.175 RESID 67 (E): CA 59.200 59.200 58.781 0.419 RESID 67 (E): CB 29.100 29.100 29.720 -0.620 RESID 67 (E): H 8.750 8.750 8.177 0.573 RESID 68 (N): N 113.400 113.400 115.411 -2.011 RESID 68 (N): HA 4.660 4.660 4.653 0.007 RESID 68 (N): C 174.600 174.600 174.946 -0.346 RESID 68 (N): CA 53.400 53.400 53.996 -0.596 RESID 68 (N): CB 38.900 38.900 39.206 -0.306 RESID 68 (N): H 7.400 7.400 7.743 -0.343 RESID 69 (A): N 121.100 121.100 122.908 -1.808 RESID 69 (A): HA 4.490 4.490 4.292 0.198 RESID 69 (A): C 177.800 177.800 177.291 0.509 RESID 69 (A): CA 51.400 51.400 52.136 -0.736 RESID 69 (A): CB 19.200 19.200 19.455 -0.255 RESID 69 (A): H 6.680 6.680 7.234 -0.554 RESID 70 (K): N 125.700 125.700 121.369 4.331 RESID 70 (K): HA 4.370 4.370 4.151 0.219 RESID 70 (K): C 177.800 177.800 177.250 0.550 RESID 70 (K): CA 57.800 57.800 57.653 0.147 RESID 70 (K): CB 32.000 32.000 32.762 -0.762 RESID 70 (K): H 10.130 10.130 8.563 1.567 RESID 71 (K): N 121.300 121.300 117.874 3.426 RESID 71 (K): HA 4.660 4.660 4.557 0.103 RESID 71 (K): C 174.600 174.600 174.669 -0.069 RESID 71 (K): CA 55.500 55.500 55.640 -0.140 RESID 71 (K): CB 35.400 35.400 34.183 1.217 RESID 71 (K): H 8.920 8.920 7.523 1.397 RESID 72 (I): N 128.900 128.900 125.498 3.402 RESID 72 (I): HA 5.240 5.240 5.080 0.160 RESID 72 (I): C 175.300 175.300 175.007 0.293 RESID 72 (I): CA 58.700 58.700 60.087 -1.387 RESID 72 (I): CB 38.100 38.100 40.108 -2.009 RESID 72 (I): H 8.960 8.960 8.307 0.653 RESID 73 (E): N 123.100 123.100 126.058 -2.958 RESID 73 (E): HA 5.240 5.240 5.262 -0.022 RESID 73 (E): C 174.900 174.900 175.476 -0.576 RESID 73 (E): CA 53.600 53.600 54.429 -0.830 RESID 73 (E): CB 36.200 36.200 33.653 2.547 RESID 73 (E): H 8.810 8.810 8.938 -0.128 RESID 74 (V): N 117.300 117.300 118.116 -0.816 RESID 74 (V): HA 4.550 4.550 4.842 -0.292 RESID 74 (V): C 174.000 174.000 174.333 -0.333 RESID 74 (V): CA 59.500 59.500 59.536 -0.036 RESID 74 (V): CB 34.200 34.200 33.098 1.102 RESID 74 (V): H 9.510 9.510 9.011 0.499 RESID 75 (E): N 126.900 126.900 127.402 -0.502 RESID 75 (E): HA 5.160 5.160 5.028 0.132 RESID 75 (E): C 175.600 175.600 175.631 -0.031 RESID 75 (E): CA 54.500 54.500 54.058 0.442 RESID 75 (E): CB 35.900 35.900 32.397 3.503 RESID 75 (E): H 8.860 8.860 9.206 -0.346 RESID 76 (F): N 126.400 126.400 126.957 -0.557 RESID 76 (F): HA 4.740 4.740 4.824 -0.084 RESID 76 (F): C 175.600 175.600 175.507 0.093 RESID 76 (F): CA 59.500 59.500 59.604 -0.104 RESID 76 (F): CB 39.700 39.700 39.630 0.070 RESID 76 (F): H 8.770 8.770 8.781 -0.011 RESID 77 (D): N 123.000 123.000 122.475 0.525 RESID 77 (D): HA 5.310 5.310 5.005 0.305 RESID 77 (D): C 177.600 177.600 175.675 1.925 RESID 77 (D): CA 51.800 51.800 53.462 -1.662 RESID 77 (D): CB 42.900 42.900 44.522 -1.622 RESID 77 (D): H 9.310 9.310 8.338 0.972 RESID 78 (K): N 119.100 119.100 116.487 2.613 RESID 78 (K): HA 4.240 4.240 4.189 0.051 RESID 78 (K): C 177.100 177.100 177.499 -0.399 RESID 78 (K): CA 57.700 57.700 57.974 -0.274 RESID 78 (K): CB 33.400 33.400 32.172 1.228 RESID 78 (K): H 10.360 10.360 8.290 2.070 RESID 79 (G): N 111.100 111.100 106.408 4.692 RESID 79 (G): C 173.600 173.600 174.705 -1.105 RESID 79 (G): CA 44.500 44.500 46.189 -1.689 RESID 79 (G): H 8.680 8.680 8.537 0.143 RESID 80 (Q): N 124.800 124.800 119.442 5.358 RESID 80 (Q): HA 4.140 4.140 4.557 -0.417 RESID 80 (Q): C 176.900 176.900 174.980 1.920 RESID 80 (Q): CA 57.200 57.200 54.899 2.301 RESID 80 (Q): CB 29.200 29.200 29.784 -0.584 RESID 80 (Q): H 8.800 8.800 7.937 0.863 RESID 81 (R): N 120.700 120.700 117.690 3.010 RESID 81 (R): HA 4.620 4.620 4.602 0.018 RESID 81 (R): C 176.200 176.200 174.638 1.562 RESID 81 (R): CA 57.500 57.500 56.862 0.638 RESID 81 (R): CB 32.000 32.000 32.406 -0.406 RESID 81 (R): H 8.640 8.640 8.571 0.069 RESID 82 (T): N 107.900 107.900 109.147 -1.247 RESID 82 (T): HA 5.540 5.540 4.841 0.699 RESID 82 (T): C 174.600 174.600 173.670 0.930 RESID 82 (T): CA 58.400 58.400 59.949 -1.549 RESID 82 (T): CB 72.500 72.500 71.523 0.977 RESID 82 (T): H 7.300 7.300 7.527 -0.227 RESID 83 (D): N 121.300 121.300 121.221 0.079 RESID 83 (D): HA 4.660 4.660 4.566 0.094 RESID 83 (D): C 179.000 179.000 177.783 1.217 RESID 83 (D): CA 51.700 51.700 53.751 -2.051 RESID 83 (D): CB 42.100 42.100 42.866 -0.766 RESID 83 (D): H 8.590 8.590 8.946 -0.356 RESID 85 (Y): N 119.300 119.300 117.713 1.587 RESID 85 (Y): HA 4.600 4.600 4.433 0.167 RESID 85 (Y): C 176.100 176.100 175.732 0.368 RESID 85 (Y): CA 57.100 57.100 58.184 -1.084 RESID 85 (Y): CB 37.900 37.900 38.226 -0.326 RESID 85 (Y): H 7.650 7.650 8.507 -0.857 RESID 86 (G): N 108.500 108.500 107.887 0.613 RESID 86 (G): C 174.400 174.400 173.875 0.525 RESID 86 (G): CA 45.400 45.400 45.062 0.338 RESID 86 (G): H 8.120 8.120 8.013 0.107 RESID 87 (R): N 121.600 121.600 120.004 1.596 RESID 87 (R): HA 4.430 4.430 4.622 -0.192 RESID 87 (R): C 177.000 177.000 175.987 1.013 RESID 87 (R): CA 55.300 55.300 54.344 0.956 RESID 87 (R): CB 30.000 30.000 32.698 -2.698 RESID 87 (R): H 8.600 8.600 7.366 1.234 RESID 88 (G): N 108.000 108.000 110.682 -2.682 RESID 88 (G): C 171.800 171.800 172.448 -0.648 RESID 88 (G): CA 44.800 44.800 44.768 0.032 RESID 88 (G): H 8.780 8.780 8.668 0.112 RESID 89 (L): N 125.100 125.100 126.225 -1.125 RESID 89 (L): HA 5.190 5.190 5.511 -0.322 RESID 89 (L): C 174.800 174.800 175.520 -0.720 RESID 89 (L): CA 52.800 52.800 53.724 -0.924 RESID 89 (L): CB 42.900 42.900 42.151 0.749 RESID 89 (L): H 8.220 8.220 8.627 -0.407 RESID 90 (A): N 119.900 119.900 124.947 -5.047 RESID 90 (A): HA 4.790 4.790 4.716 0.074 RESID 90 (A): C 177.000 177.000 175.378 1.622 RESID 90 (A): CA 50.800 50.800 50.805 -0.005 RESID 90 (A): CB 23.700 23.700 22.396 1.304 RESID 90 (A): H 7.400 7.400 7.831 -0.431 RESID 91 (Y): N 122.400 122.400 119.355 3.045 RESID 91 (Y): HA 4.650 4.650 4.523 0.127 RESID 91 (Y): C 174.600 174.600 175.387 -0.787 RESID 91 (Y): CA 57.200 57.200 58.597 -1.397 RESID 91 (Y): CB 37.600 37.600 39.236 -1.636 RESID 91 (Y): H 9.000 9.000 8.583 0.417 RESID 92 (I): N 122.200 122.200 123.393 -1.193 RESID 92 (I): HA 4.950 4.950 4.672 0.278 RESID 92 (I): C 173.700 173.700 175.113 -1.413 RESID 92 (I): CA 58.700 58.700 60.403 -1.703 RESID 92 (I): CB 38.900 38.900 39.568 -0.668 RESID 92 (I): H 7.830 7.830 8.848 -1.018 RESID 93 (Y): N 126.200 126.200 126.714 -0.514 RESID 93 (Y): HA 5.080 5.080 5.205 -0.125 RESID 93 (Y): C 173.900 173.900 174.620 -0.720 RESID 93 (Y): CA 56.500 56.500 55.974 0.526 RESID 93 (Y): CB 41.500 41.500 40.760 0.740 RESID 93 (Y): H 9.540 9.540 9.355 0.185 RESID 94 (A): N 125.700 125.700 126.381 -0.681 RESID 94 (A): HA 4.960 4.960 4.571 0.389 RESID 94 (A): C 175.700 175.700 177.158 -1.458 RESID 94 (A): CA 49.700 49.700 50.281 -0.581 RESID 94 (A): CB 20.900 20.900 19.377 1.523 RESID 94 (A): H 9.230 9.230 9.175 0.055 RESID 95 (D): N 127.600 127.600 125.315 2.285 RESID 95 (D): HA 4.430 4.430 4.309 0.121 RESID 95 (D): C 176.100 176.100 176.106 -0.006 RESID 95 (D): CA 56.500 56.500 55.641 0.859 RESID 95 (D): CB 39.500 39.500 40.295 -0.795 RESID 95 (D): H 9.720 9.720 9.271 0.449 RESID 96 (G): N 103.000 103.000 102.198 0.802 RESID 96 (G): C 173.800 173.800 174.279 -0.479 RESID 96 (G): CA 45.400 45.400 45.269 0.131 RESID 96 (G): H 9.420 9.420 8.585 0.835 RESID 97 (K): N 121.400 121.400 122.753 -1.353 RESID 97 (K): HA 4.670 4.670 4.572 0.098 RESID 97 (K): C 176.000 176.000 175.643 0.357 RESID 97 (K): CA 54.200 54.200 54.886 -0.686 RESID 97 (K): CB 33.100 33.100 33.109 -0.009 RESID 97 (K): H 7.870 7.870 8.069 -0.199 RESID 98 (M): N 127.000 127.000 126.449 0.551 RESID 98 (M): HA 3.780 3.780 4.017 -0.237 RESID 98 (M): C 177.700 177.700 176.599 1.101 RESID 98 (M): CA 56.100 56.100 55.861 0.239 RESID 98 (M): CB 34.700 34.700 32.236 2.464 RESID 98 (M): H 9.280 9.280 8.998 0.281 RESID 99 (V): N 103.700 103.700 126.927 -23.227 RESID 99 (V): HA 3.730 3.730 3.535 0.195 RESID 99 (V): C 177.200 177.200 177.860 -0.660 RESID 99 (V): CA 66.100 66.100 66.018 0.082 RESID 99 (V): CB 32.400 32.400 31.047 1.353 RESID 99 (V): H 10.190 10.190 9.003 1.187 RESID 100 (N): N 108.600 108.600 114.853 -6.253 RESID 100 (N): HA 4.080 4.080 4.372 -0.292 RESID 100 (N): C 174.200 174.200 177.062 -2.862 RESID 100 (N): CA 57.200 57.200 56.066 1.135 RESID 100 (N): CB 34.700 34.700 37.692 -2.992 RESID 100 (N): H 9.670 9.670 8.138 1.532 RESID 101 (E): N 112.800 112.800 120.841 -8.041 RESID 101 (E): HA 3.660 3.660 4.091 -0.431 RESID 101 (E): C 176.100 176.100 177.963 -1.863 RESID 101 (E): CA 59.800 59.800 59.209 0.591 RESID 101 (E): CB 30.200 30.200 29.475 0.725 RESID 101 (E): H 6.150 6.150 7.523 -1.373 RESID 102 (A): N 122.600 122.600 123.236 -0.636 RESID 102 (A): HA 4.070 4.070 4.157 -0.087 RESID 102 (A): C 179.800 179.800 180.331 -0.531 RESID 102 (A): CA 55.300 55.300 55.112 0.188 RESID 102 (A): CB 17.900 17.900 18.087 -0.187 RESID 102 (A): H 7.810 7.810 7.671 0.139 RESID 103 (L): N 116.100 116.100 119.501 -3.401 RESID 103 (L): HA 3.280 3.280 4.130 -0.850 RESID 103 (L): C 178.900 178.900 179.022 -0.122 RESID 103 (L): CA 57.800 57.800 58.679 -0.879 RESID 103 (L): CB 45.500 45.500 41.776 3.724 RESID 103 (L): H 8.070 8.070 8.002 0.068 RESID 104 (V): N 116.600 116.600 119.010 -2.410 RESID 104 (V): HA 3.870 3.870 3.960 -0.090 RESID 104 (V): C 180.300 180.300 179.419 0.881 RESID 104 (V): CA 65.000 65.000 65.905 -0.905 RESID 104 (V): CB 32.000 32.000 31.587 0.413 RESID 104 (V): H 6.890 6.890 7.521 -0.631 RESID 105 (R): N 122.400 122.400 120.099 2.301 RESID 105 (R): HA 4.130 4.130 4.192 -0.062 RESID 105 (R): C 176.000 176.000 177.910 -1.910 RESID 105 (R): CA 57.000 57.000 58.956 -1.956 RESID 105 (R): CB 28.300 28.300 30.403 -2.103 RESID 105 (R): H 9.140 9.140 8.523 0.617 RESID 106 (Q): N 112.000 112.000 115.828 -3.828 RESID 106 (Q): HA 4.320 4.320 4.313 0.007 RESID 106 (Q): C 175.600 175.600 175.624 -0.024 RESID 106 (Q): CA 53.800 53.800 54.779 -0.979 RESID 106 (Q): CB 28.300 28.300 29.089 -0.789 RESID 106 (Q): H 7.120 7.120 8.046 -0.926 RESID 107 (G): N 107.100 107.100 106.787 0.313 RESID 107 (G): C 172.400 172.400 174.366 -1.966 RESID 107 (G): CA 46.300 46.300 46.187 0.113 RESID 107 (G): H 8.080 8.080 7.822 0.258 RESID 108 (L): N 115.100 115.100 119.230 -4.130 RESID 108 (L): HA 4.300 4.300 4.518 -0.218 RESID 108 (L): C 172.500 172.500 175.533 -3.033 RESID 108 (L): CA 53.300 53.300 55.194 -1.894 RESID 108 (L): CB 43.500 43.500 42.976 0.524 RESID 108 (L): H 7.810 7.810 8.745 -0.935 RESID 109 (A): N 112.900 112.900 118.927 -6.027 RESID 109 (A): HA 4.500 4.500 4.909 -0.409 RESID 109 (A): C 174.800 174.800 176.054 -1.254 RESID 109 (A): CA 49.900 49.900 50.209 -0.309 RESID 109 (A): CB 24.900 24.900 22.015 2.885 RESID 109 (A): H 6.950 6.950 7.406 -0.456 RESID 110 (K): N 117.700 117.700 119.200 -1.500 RESID 110 (K): HA 5.120 5.120 4.991 0.129 RESID 110 (K): C 175.800 175.800 175.783 0.017 RESID 110 (K): CA 53.800 53.800 54.883 -1.083 RESID 110 (K): CB 35.300 35.300 35.712 -0.412 RESID 110 (K): H 7.890 7.890 8.647 -0.757 RESID 111 (V): N 123.100 123.100 120.662 2.438 RESID 111 (V): HA 4.630 4.630 4.373 0.257 RESID 111 (V): C 176.500 176.500 175.684 0.816 RESID 111 (V): CA 63.100 63.100 63.108 -0.008 RESID 111 (V): CB 30.600 30.600 32.386 -1.786 RESID 111 (V): H 9.180 9.180 9.262 -0.082 RESID 112 (A): N 131.500 131.500 128.635 2.865 RESID 112 (A): HA 4.150 4.150 4.677 -0.527 RESID 112 (A): C 173.300 173.300 175.784 -2.484 RESID 112 (A): CA 51.300 51.300 50.572 0.728 RESID 112 (A): CB 23.900 23.900 21.261 2.639 RESID 112 (A): H 8.000 8.000 8.451 -0.451 RESID 114 (V): N 123.100 123.100 126.523 -3.423 RESID 114 (V): HA 3.550 3.550 4.061 -0.511 RESID 114 (V): C 174.600 174.600 175.056 -0.456 RESID 114 (V): CA 62.000 62.000 62.261 -0.261 RESID 114 (V): CB 30.300 30.300 32.333 -2.033 RESID 114 (V): H 7.480 7.480 7.900 -0.420 RESID 115 (Y): N 130.100 130.100 126.536 3.564 RESID 115 (Y): HA 4.940 4.940 4.762 0.178 RESID 115 (Y): C 175.700 175.700 174.235 1.465 RESID 115 (Y): CA 54.900 54.900 56.805 -1.905 RESID 115 (Y): CB 38.200 38.200 42.546 -4.346 RESID 115 (Y): H 8.970 8.970 8.680 0.290 RESID 116 (K): N 125.400 125.400 121.639 3.761 RESID 116 (K): HA 3.940 3.940 4.741 -0.801 RESID 116 (K): C 175.100 175.100 175.333 -0.233 RESID 116 (K): CA 56.400 56.400 53.703 2.697 RESID 116 (K): CB 31.600 31.600 33.040 -1.440 RESID 116 (K): H 8.770 8.770 8.462 0.308 RESID 117 (P): HA 4.620 4.620 4.511 0.109 RESID 117 (P): C 175.600 175.600 175.928 -0.328 RESID 117 (P): CA 64.100 64.100 62.894 1.206 RESID 117 (P): CB 32.600 32.600 31.806 0.793 RESID 118 (N): N 128.800 128.800 119.566 9.234 RESID 118 (N): HA 5.310 5.310 4.659 0.651 RESID 118 (N): C 174.500 174.500 174.338 0.162 RESID 118 (N): CA 51.600 51.600 54.207 -2.607 RESID 118 (N): CB 36.200 36.200 37.728 -1.528 RESID 118 (N): H 8.710 8.710 8.605 0.105 RESID 119 (N): N 117.600 117.600 119.081 -1.481 RESID 119 (N): HA 5.020 5.020 4.927 0.093 RESID 119 (N): C 177.500 177.500 176.794 0.706 RESID 119 (N): CA 51.900 51.900 54.159 -2.259 RESID 119 (N): CB 39.100 39.100 40.682 -1.582 RESID 119 (N): H 8.120 8.120 8.554 -0.434 RESID 120 (T): N 124.400 124.400 118.292 6.108 RESID 120 (T): HA 3.850 3.850 4.084 -0.234 RESID 120 (T): C 176.400 176.400 175.265 1.135 RESID 120 (T): CA 69.100 69.100 65.708 3.392 RESID 120 (T): CB 66.800 66.800 68.635 -1.835 RESID 120 (T): H 10.730 10.730 8.989 1.741 RESID 121 (H): N 113.400 113.400 118.095 -4.695 RESID 121 (H): HA 5.420 5.420 4.880 0.540 RESID 121 (H): C 174.800 174.800 174.812 -0.012 RESID 121 (H): CA 53.900 53.900 54.699 -0.799 RESID 121 (H): CB 29.400 29.400 29.831 -0.431 RESID 121 (H): H 6.860 6.860 7.784 -0.924 RESID 122 (E): N 120.200 120.200 122.700 -2.500 RESID 122 (E): HA 3.700 3.700 3.960 -0.260 RESID 122 (E): C 177.200 177.200 178.124 -0.924 RESID 122 (E): CA 61.200 61.200 60.971 0.229 RESID 122 (E): CB 29.900 29.900 29.665 0.235 RESID 122 (E): H 7.540 7.540 8.200 -0.660 RESID 123 (Q): N 117.200 117.200 118.055 -0.855 RESID 123 (Q): HA 3.970 3.970 4.085 -0.115 RESID 123 (Q): C 178.600 178.600 178.487 0.113 RESID 123 (Q): CA 59.500 59.500 58.379 1.121 RESID 123 (Q): CB 27.100 27.100 28.068 -0.968 RESID 123 (Q): H 8.920 8.920 8.429 0.491 RESID 124 (L): N 122.000 122.000 121.361 0.639 RESID 124 (L): HA 4.090 4.090 4.162 -0.072 RESID 124 (L): C 179.100 179.100 178.404 0.696 RESID 124 (L): CA 58.600 58.600 57.603 0.997 RESID 124 (L): CB 42.000 42.000 41.225 0.775 RESID 124 (L): H 7.940 7.940 7.718 0.222 RESID 125 (L): N 118.900 118.900 118.217 0.683 RESID 125 (L): HA 4.000 4.000 4.000 -0.000 RESID 125 (L): C 179.200 179.200 179.505 -0.305 RESID 125 (L): CA 58.900 58.900 57.776 1.124 RESID 125 (L): CB 41.100 41.100 41.445 -0.345 RESID 125 (L): H 8.030 8.030 7.998 0.032 RESID 126 (R): N 118.800 118.800 119.408 -0.608 RESID 126 (R): HA 4.030 4.030 3.943 0.087 RESID 126 (R): C 179.700 179.700 178.476 1.224 RESID 126 (R): CA 60.600 60.600 60.022 0.578 RESID 126 (R): CB 29.100 29.100 30.003 -0.903 RESID 126 (R): H 9.010 9.010 8.453 0.557 RESID 127 (K): N 122.700 122.700 119.671 3.029 RESID 127 (K): HA 4.150 4.150 4.087 0.063 RESID 127 (K): C 179.800 179.800 179.005 0.795 RESID 127 (K): CA 60.100 60.100 59.031 1.069 RESID 127 (K): CB 31.700 31.700 31.340 0.360 RESID 127 (K): H 8.160 8.160 7.755 0.405 RESID 128 (S): N 118.300 118.300 116.931 1.369 RESID 128 (S): HA 4.320 4.320 4.131 0.189 RESID 128 (S): C 175.500 175.500 176.328 -0.828 RESID 128 (S): CA 63.600 63.600 62.756 0.844 RESID 128 (S): CB 62.600 62.600 62.957 -0.357 RESID 128 (S): H 7.830 7.830 7.713 0.117 RESID 129 (E): N 125.200 125.200 123.080 2.120 RESID 129 (E): HA 3.900 3.900 4.134 -0.234 RESID 129 (E): C 177.400 177.400 178.375 -0.975 RESID 129 (E): CA 59.200 59.200 59.324 -0.124 RESID 129 (E): CB 30.900 30.900 29.739 1.161 RESID 129 (E): H 8.580 8.580 8.117 0.463 RESID 130 (A): N 119.500 119.500 121.860 -2.360 RESID 130 (A): HA 3.850 3.850 3.846 0.004 RESID 130 (A): C 181.000 181.000 179.852 1.148 RESID 130 (A): CA 55.000 55.000 55.170 -0.170 RESID 130 (A): CB 17.600 17.600 17.885 -0.285 RESID 130 (A): H 7.950 7.950 8.321 -0.371 RESID 131 (Q): N 118.600 118.600 118.776 -0.176 RESID 131 (Q): HA 3.990 3.990 4.014 -0.024 RESID 131 (Q): C 177.200 177.200 178.223 -1.023 RESID 131 (Q): CA 58.800 58.800 58.544 0.256 RESID 131 (Q): CB 28.000 28.000 28.519 -0.519 RESID 131 (Q): H 7.520 7.520 8.034 -0.514 RESID 132 (A): N 123.100 123.100 122.181 0.919 RESID 132 (A): HA 3.930 3.930 4.075 -0.145 RESID 132 (A): C 179.500 179.500 179.649 -0.149 RESID 132 (A): CA 55.600 55.600 55.091 0.509 RESID 132 (A): CB 18.400 18.400 18.595 -0.195 RESID 132 (A): H 8.000 8.000 7.879 0.121 RESID 133 (K): N 117.200 117.200 117.110 0.090 RESID 133 (K): HA 3.450 3.450 3.503 -0.053 RESID 133 (K): C 180.800 180.800 178.360 2.440 RESID 133 (K): CA 59.500 59.500 59.274 0.226 RESID 133 (K): CB 32.200 32.200 32.076 0.124 RESID 133 (K): H 8.170 8.170 7.987 0.183 RESID 134 (K): N 122.600 122.600 117.191 5.409 RESID 134 (K): HA 3.960 3.960 4.090 -0.130 RESID 134 (K): C 178.700 178.700 178.483 0.217 RESID 134 (K): CA 59.200 59.200 58.425 0.775 RESID 134 (K): CB 32.200 32.200 32.239 -0.039 RESID 134 (K): H 7.830 7.830 7.639 0.191 RESID 135 (E): N 116.500 116.500 117.256 -0.756 RESID 135 (E): HA 4.030 4.030 4.369 -0.339 RESID 135 (E): C 174.500 174.500 175.136 -0.636 RESID 135 (E): CA 56.700 56.700 56.078 0.622 RESID 135 (E): CB 29.700 29.700 29.965 -0.265 RESID 135 (E): H 7.680 7.680 7.579 0.101 RESID 136 (K): N 116.800 116.800 116.796 0.004 RESID 136 (K): HA 3.540 3.540 4.058 -0.518 RESID 136 (K): C 175.000 175.000 176.054 -1.054 RESID 136 (K): CA 56.800 56.800 56.654 0.146 RESID 136 (K): CB 28.800 28.800 29.653 -0.853 RESID 136 (K): H 7.820 7.820 7.320 0.500 RESID 137 (L): N 117.000 117.000 118.803 -1.803 RESID 137 (L): HA 4.190 4.190 4.115 0.075 RESID 137 (L): C 178.500 178.500 178.298 0.202 RESID 137 (L): CA 55.000 55.000 55.818 -0.818 RESID 137 (L): CB 44.000 44.000 42.245 1.755 RESID 137 (L): H 7.650 7.650 8.344 -0.694 RESID 138 (N): N 118.700 118.700 118.521 0.179 RESID 138 (N): HA 3.730 3.730 4.338 -0.608 RESID 138 (N): C 176.300 176.300 177.719 -1.419 RESID 138 (N): CA 56.600 56.600 56.217 0.383 RESID 138 (N): CB 38.700 38.700 38.231 0.469 RESID 138 (N): H 9.050 9.050 8.821 0.229 RESID 139 (I): N 123.800 123.800 118.502 5.298 RESID 139 (I): HA 3.380 3.380 3.807 -0.427 RESID 139 (I): C 176.700 176.700 176.204 0.496 RESID 139 (I): CA 65.700 65.700 62.666 3.034 RESID 139 (I): CB 37.000 37.000 38.068 -1.068 RESID 139 (I): H 8.350 8.350 7.860 0.490 RESID 140 (W): N 119.700 119.700 118.635 1.065 RESID 140 (W): HA 4.940 4.940 4.563 0.377 RESID 140 (W): C 176.200 176.200 175.523 0.677 RESID 140 (W): CA 54.900 54.900 56.730 -1.830 RESID 140 (W): CB 30.000 30.000 29.772 0.228 RESID 140 (W): H 7.850 7.850 7.582 0.268 RESID 141 (S): N 116.100 116.100 114.743 1.357 RESID 141 (S): HA 4.220 4.220 4.571 -0.351 RESID 141 (S): C 175.200 175.200 175.117 0.083 RESID 141 (S): CA 59.800 59.800 58.828 0.972 RESID 141 (S): CB 64.600 64.600 63.771 0.829 RESID 141 (S): H 8.080 8.080 7.778 0.302 RESID 142 (E): N 121.200 121.200 125.593 -4.393 RESID 142 (E): HA 4.430 4.430 4.392 0.038 RESID 142 (E): C 176.200 176.200 175.318 0.882 RESID 142 (E): CA 56.100 56.100 55.100 1.000 RESID 142 (E): CB 30.500 30.500 29.117 1.383 RESID 142 (E): H 8.020 8.020 8.667 -0.647 RESID 143 (D): N 121.400 121.400 125.003 -3.603 RESID 143 (D): HA 4.620 4.620 4.566 0.054 RESID 143 (D): C 176.100 176.100 176.602 -0.502 RESID 143 (D): CA 54.800 54.800 53.984 0.816 RESID 143 (D): CB 41.200 41.200 41.368 -0.168 RESID 143 (D): H 8.370 8.370 8.034 0.336 RESID 144 (N): N 119.300 119.300 124.771 -5.471 RESID 144 (N): HA 4.760 4.760 4.291 0.469 RESID 144 (N): C 175.200 175.200 176.540 -1.340 RESID 144 (N): CA 53.200 53.200 56.601 -3.401 RESID 144 (N): CB 39.000 39.000 38.377 0.623 RESID 144 (N): H 8.400 8.400 8.335 0.065 RESID 145 (A): N 124.300 124.300 118.569 5.731 RESID 145 (A): HA 4.310 4.310 4.227 0.083 RESID 145 (A): C 177.700 177.700 177.562 0.138 RESID 145 (A): CA 53.300 53.300 53.276 0.024 RESID 145 (A): CB 19.200 19.200 18.857 0.343 RESID 145 (A): H 8.240 8.240 7.738 0.502 RESID 146 (D): N 119.200 119.200 119.291 -0.091 RESID 146 (D): HA 4.670 4.670 4.457 0.213 RESID 146 (D): C 176.400 176.400 176.803 -0.403 RESID 146 (D): CA 54.400 54.400 55.885 -1.485 RESID 146 (D): CB 41.200 41.200 41.623 -0.423 RESID 146 (D): H 8.340 8.340 7.966 0.374 RESID 147 (S): N 116.100 116.100 115.516 0.584 RESID 147 (S): HA 4.450 4.450 4.527 -0.077 RESID 147 (S): C 175.200 175.200 173.510 1.690 RESID 147 (S): CA 58.900 58.900 58.228 0.672 RESID 147 (S): CB 64.100 64.100 62.795 1.305 RESID 147 (S): H 8.220 8.220 7.855 0.365 RESID 148 (G): N 111.200 111.200 112.799 -1.599 RESID 148 (G): C 173.400 173.400 172.367 1.033 RESID 148 (G): CA 45.500 45.500 44.668 0.832 RESID 148 (G): H 8.470 8.470 7.399 1.071 N HA C CA CB H RESID 3 (S): -3.732 0.389 ----- 0.731 4.830 0.035 RESID 4 (T): ----- 0.141 0.042 -0.559 0.698 ----- RESID 5 (K): -3.543 0.055 0.239 0.032 0.544 -0.232 RESID 6 (K): -1.419 -0.086 1.014 0.103 -0.142 0.109 RESID 7 (L): 2.044 -0.436 0.907 1.465 -3.643 0.260 RESID 8 (H): 4.913 -0.053 -0.596 0.251 -0.693 0.452 RESID 9 (K): 1.260 0.271 0.179 -0.010 1.132 -0.136 RESID 10 (E): 2.667 0.114 -0.975 -0.041 0.020 0.856 RESID 11 (P): ----- 0.107 -0.213 0.075 0.876 ----- RESID 12 (A): -4.958 -0.399 -0.167 0.617 1.022 -0.872 RESID 13 (T): -4.832 0.064 1.066 -1.371 -0.950 -0.192 RESID 14 (L): -1.787 -0.133 0.805 1.143 -0.291 0.313 RESID 15 (I): 0.585 0.021 0.151 1.672 -0.605 -0.171 RESID 16 (K): -2.628 -0.194 -0.041 2.055 -1.742 -0.126 RESID 17 (A): 3.016 -0.323 -1.076 -0.083 -1.302 0.950 RESID 18 (I): 1.633 -0.409 -1.363 1.309 -1.161 -0.445 RESID 19 (D): 3.737 -0.057 -0.309 0.135 -3.714 0.142 RESID 20 (G): -3.562 ----- -1.875 1.058 ----- -0.331 RESID 21 (D): -9.484 0.210 -0.315 -3.985 -1.104 -0.334 RESID 22 (T): -3.860 0.298 0.154 -1.545 1.276 -0.239 RESID 23 (V): -2.455 -0.143 -1.302 0.167 0.838 -0.322 RESID 24 (K): 4.868 0.250 0.328 0.506 -0.219 0.414 RESID 25 (L): 4.227 0.224 -0.252 0.115 0.295 0.029 RESID 26 (M): 2.026 -0.053 0.626 -0.398 -1.967 0.525 RESID 27 (Y): 0.023 0.260 -1.454 0.079 2.273 -0.375 RESID 28 (K): -1.175 -0.174 1.201 -0.208 -0.612 0.599 RESID 29 (G): -0.675 ----- -0.642 0.498 ----- -0.143 RESID 30 (Q): -0.575 0.119 -0.179 0.186 2.306 -0.052 RESID 31 (P): ----- 0.221 0.995 -0.715 -0.290 ----- RESID 32 (M): 0.411 -0.158 0.604 0.674 0.122 0.158 RESID 33 (T): 1.721 -0.651 -0.742 1.651 -0.665 0.230 RESID 34 (F): 1.339 -0.493 -0.629 0.496 -1.710 0.043 RESID 35 (R): 3.840 0.004 0.203 -2.372 -1.077 0.415 RESID 38 (L): ----- 0.024 -1.746 0.829 -2.588 ----- RESID 39 (V): -6.897 0.689 1.077 -1.450 1.844 -0.460 RESID 40 (D): -4.067 0.256 -0.932 1.331 1.132 -0.351 RESID 41 (T): 1.195 0.201 ----- -0.120 -0.339 0.371 RESID 42 (P): ----- -0.113 ----- -0.628 1.471 ----- RESID 50 (G): ----- ----- 5.656 ----- ----- ----- RESID 51 (V): -0.449 -0.098 2.533 3.453 ----- 0.271 RESID 54 (Y): ----- ----- -0.250 ----- ----- ----- RESID 55 (G): 1.083 ----- 1.439 3.681 ----- 0.908 RESID 57 (E): ----- -0.239 3.044 5.900 ----- ----- RESID 58 (A): -0.850 0.122 -0.307 -0.256 -0.457 0.652 RESID 59 (S): -2.855 -0.660 0.623 1.192 0.391 -0.181 RESID 60 (A): -0.629 -0.197 -0.481 0.486 0.324 0.301 RESID 61 (F): 1.968 -0.162 0.750 0.693 0.623 -0.610 RESID 62 (T): 4.407 -0.197 -1.162 0.755 0.011 0.139 RESID 63 (K): -1.886 -0.289 -1.868 0.524 0.875 -0.022 RESID 64 (K): -0.474 -0.073 -0.606 -0.191 -0.619 -0.113 RESID 65 (M): -1.247 -0.326 0.803 1.157 -0.416 0.049 RESID 66 (V): -7.734 0.280 -0.120 -0.689 -0.040 0.354 RESID 67 (E): 1.888 -0.125 0.175 0.419 -0.620 0.573 RESID 68 (N): -2.011 0.007 -0.346 -0.596 -0.306 -0.343 RESID 69 (A): -1.808 0.198 0.509 -0.736 -0.255 -0.554 RESID 70 (K): 4.331 0.219 0.550 0.147 -0.762 1.567 RESID 71 (K): 3.426 0.103 -0.069 -0.140 1.217 1.397 RESID 72 (I): 3.402 0.160 0.293 -1.387 -2.009 0.653 RESID 73 (E): -2.958 -0.022 -0.576 -0.830 2.547 -0.128 RESID 74 (V): -0.816 -0.292 -0.333 -0.036 1.102 0.499 RESID 75 (E): -0.502 0.132 -0.031 0.442 3.503 -0.346 RESID 76 (F): -0.557 -0.084 0.093 -0.104 0.070 -0.011 RESID 77 (D): 0.525 0.305 1.925 -1.662 -1.622 0.972 RESID 78 (K): 2.613 0.051 -0.399 -0.274 1.228 2.070 RESID 79 (G): 4.692 ----- -1.105 -1.689 ----- 0.143 RESID 80 (Q): 5.358 -0.417 1.920 2.301 -0.584 0.863 RESID 81 (R): 3.010 0.018 1.562 0.638 -0.406 0.069 RESID 82 (T): -1.247 0.699 0.930 -1.549 0.977 -0.227 RESID 83 (D): 0.079 0.094 1.217 -2.051 -0.766 -0.356 RESID 85 (Y): 1.587 0.167 0.368 -1.084 -0.326 -0.857 RESID 86 (G): 0.613 ----- 0.525 0.338 ----- 0.107 RESID 87 (R): 1.596 -0.192 1.013 0.956 -2.698 1.234 RESID 88 (G): -2.682 ----- -0.648 0.032 ----- 0.112 RESID 89 (L): -1.125 -0.322 -0.720 -0.924 0.749 -0.407 RESID 90 (A): -5.047 0.074 1.622 -0.005 1.304 -0.431 RESID 91 (Y): 3.045 0.127 -0.787 -1.397 -1.636 0.417 RESID 92 (I): -1.193 0.278 -1.413 -1.703 -0.668 -1.018 RESID 93 (Y): -0.514 -0.125 -0.720 0.526 0.740 0.185 RESID 94 (A): -0.681 0.389 -1.458 -0.581 1.523 0.055 RESID 95 (D): 2.285 0.121 -0.006 0.859 -0.795 0.449 RESID 96 (G): 0.802 ----- -0.479 0.131 ----- 0.835 RESID 97 (K): -1.353 0.098 0.357 -0.686 -0.009 -0.199 RESID 98 (M): 0.551 -0.237 1.101 0.239 2.464 0.281 RESID 99 (V): -23.227 0.195 -0.660 0.082 1.353 1.187 RESID 100 (N): -6.253 -0.292 -2.862 1.135 -2.992 1.532 RESID 101 (E): -8.041 -0.431 -1.863 0.591 0.725 -1.373 RESID 102 (A): -0.636 -0.087 -0.531 0.188 -0.187 0.139 RESID 103 (L): -3.401 -0.850 -0.122 -0.879 3.724 0.068 RESID 104 (V): -2.410 -0.090 0.881 -0.905 0.413 -0.631 RESID 105 (R): 2.301 -0.062 -1.910 -1.956 -2.103 0.617 RESID 106 (Q): -3.828 0.007 -0.024 -0.979 -0.789 -0.926 RESID 107 (G): 0.313 ----- -1.966 0.113 ----- 0.258 RESID 108 (L): -4.130 -0.218 -3.033 -1.894 0.524 -0.935 RESID 109 (A): -6.027 -0.409 -1.254 -0.309 2.885 -0.456 RESID 110 (K): -1.500 0.129 0.017 -1.083 -0.412 -0.757 RESID 111 (V): 2.438 0.257 0.816 -0.008 -1.786 -0.082 RESID 112 (A): 2.865 -0.527 -2.484 0.728 2.639 -0.451 RESID 114 (V): -3.423 -0.511 -0.456 -0.261 -2.033 -0.420 RESID 115 (Y): 3.564 0.178 1.465 -1.905 -4.346 0.290 RESID 116 (K): 3.761 -0.801 -0.233 2.697 -1.440 0.308 RESID 117 (P): ----- 0.109 -0.328 1.206 0.793 ----- RESID 118 (N): 9.234 0.651 0.162 -2.607 -1.528 0.105 RESID 119 (N): -1.481 0.093 0.706 -2.259 -1.582 -0.434 RESID 120 (T): 6.108 -0.234 1.135 3.392 -1.835 1.741 RESID 121 (H): -4.695 0.540 -0.012 -0.799 -0.431 -0.924 RESID 122 (E): -2.500 -0.260 -0.924 0.229 0.235 -0.660 RESID 123 (Q): -0.855 -0.115 0.113 1.121 -0.968 0.491 RESID 124 (L): 0.639 -0.072 0.696 0.997 0.775 0.222 RESID 125 (L): 0.683 -0.000 -0.305 1.124 -0.345 0.032 RESID 126 (R): -0.608 0.087 1.224 0.578 -0.903 0.557 RESID 127 (K): 3.029 0.063 0.795 1.069 0.360 0.405 RESID 128 (S): 1.369 0.189 -0.828 0.844 -0.357 0.117 RESID 129 (E): 2.120 -0.234 -0.975 -0.124 1.161 0.463 RESID 130 (A): -2.360 0.004 1.148 -0.170 -0.285 -0.371 RESID 131 (Q): -0.176 -0.024 -1.023 0.256 -0.519 -0.514 RESID 132 (A): 0.919 -0.145 -0.149 0.509 -0.195 0.121 RESID 133 (K): 0.090 -0.053 2.440 0.226 0.124 0.183 RESID 134 (K): 5.409 -0.130 0.217 0.775 -0.039 0.191 RESID 135 (E): -0.756 -0.339 -0.636 0.622 -0.265 0.101 RESID 136 (K): 0.004 -0.518 -1.054 0.146 -0.853 0.500 RESID 137 (L): -1.803 0.075 0.202 -0.818 1.755 -0.694 RESID 138 (N): 0.179 -0.608 -1.419 0.383 0.469 0.229 RESID 139 (I): 5.298 -0.427 0.496 3.034 -1.068 0.490 RESID 140 (W): 1.065 0.377 0.677 -1.830 0.228 0.268 RESID 141 (S): 1.357 -0.351 0.083 0.972 0.829 0.302 RESID 142 (E): -4.393 0.038 0.882 1.000 1.383 -0.647 RESID 143 (D): -3.603 0.054 -0.502 0.816 -0.168 0.336 RESID 144 (N): -5.471 0.469 -1.340 -3.401 0.623 0.065 RESID 145 (A): 5.731 0.083 0.138 0.024 0.343 0.502 RESID 146 (D): -0.091 0.213 -0.403 -1.485 -0.423 0.374 RESID 147 (S): 0.584 -0.077 1.690 0.672 1.305 0.365 RESID 148 (G): -1.599 ----- 1.033 0.832 ----- 1.071 DATA CS_STAT_INFO N RMS: 3.842 ppm Count: 124 Average Difference: 0.316 +/- 3.844 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 140 Average Difference: 0.010 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 130 Average Difference: 0.004 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 131 Average Difference: -0.096 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 120 Average Difference: 0.031 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 124 Average Difference: -0.111 +/- 0.582 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 114.917 5.383 RESID 2 (T): HA 4.430 4.430 4.954 -0.524 RESID 2 (T): C 174.400 174.400 172.525 1.875 RESID 2 (T): CA 62.100 62.100 62.189 -0.089 RESID 2 (T): CB 69.900 69.900 69.944 -0.044 RESID 2 (T): H 8.320 8.320 8.885 -0.565 RESID 3 (S): N 118.700 118.700 117.968 0.732 RESID 3 (S): HA 5.000 5.000 4.609 0.391 RESID 3 (S): CA 58.400 58.400 58.674 -0.274 RESID 3 (S): CB 68.800 68.800 64.099 4.701 RESID 3 (S): H 8.520 8.520 8.377 0.143 RESID 4 (T): HA 4.380 4.380 4.552 -0.172 RESID 4 (T): C 174.400 174.400 173.105 1.295 RESID 4 (T): CA 62.000 62.000 62.233 -0.234 RESID 4 (T): CB 69.700 69.700 68.388 1.312 RESID 5 (K): N 124.000 124.000 125.149 -1.149 RESID 5 (K): HA 4.370 4.370 4.308 0.062 RESID 5 (K): C 176.100 176.100 174.055 2.045 RESID 5 (K): CA 56.500 56.500 57.562 -1.062 RESID 5 (K): CB 32.900 32.900 33.550 -0.650 RESID 5 (K): H 8.320 8.320 8.217 0.103 RESID 6 (K): N 122.500 122.500 125.546 -3.046 RESID 6 (K): HA 4.400 4.400 4.626 -0.226 RESID 6 (K): C 176.200 176.200 175.890 0.310 RESID 6 (K): CA 55.900 55.900 55.403 0.497 RESID 6 (K): CB 33.600 33.600 34.578 -0.978 RESID 6 (K): H 8.220 8.220 8.489 -0.269 RESID 7 (L): N 122.200 122.200 117.262 4.938 RESID 7 (L): HA 4.550 4.550 4.099 0.451 RESID 7 (L): C 176.600 176.600 176.130 0.470 RESID 7 (L): CA 54.800 54.800 56.086 -1.286 RESID 7 (L): CB 41.500 41.500 41.741 -0.241 RESID 7 (L): H 8.340 8.340 8.561 -0.221 RESID 8 (H): N 119.200 119.200 114.973 4.227 RESID 8 (H): HA 4.990 4.990 4.977 0.013 RESID 8 (H): C 173.700 173.700 173.921 -0.221 RESID 8 (H): CA 55.300 55.300 54.594 0.706 RESID 8 (H): CB 32.200 32.200 32.676 -0.476 RESID 8 (H): H 8.860 8.860 8.362 0.498 RESID 9 (K): N 124.000 124.000 125.954 -1.954 RESID 9 (K): HA 4.840 4.840 4.467 0.373 RESID 9 (K): C 176.400 176.400 175.963 0.437 RESID 9 (K): CA 55.700 55.700 56.422 -0.722 RESID 9 (K): CB 34.700 34.700 33.197 1.503 RESID 9 (K): H 8.480 8.480 8.739 -0.259 RESID 10 (E): N 123.100 123.100 125.434 -2.334 RESID 10 (E): HA 5.060 5.060 5.064 -0.004 RESID 10 (E): C 173.200 173.200 174.700 -1.500 RESID 10 (E): CA 53.400 53.400 52.739 0.662 RESID 10 (E): CB 33.000 33.000 31.666 1.334 RESID 10 (E): H 9.390 9.390 9.010 0.380 RESID 11 (P): HA 4.900 4.900 5.145 -0.245 RESID 11 (P): C 175.400 175.400 175.961 -0.561 RESID 11 (P): CA 63.100 63.100 62.660 0.440 RESID 11 (P): CB 33.000 33.000 32.544 0.456 RESID 12 (A): N 119.700 119.700 123.118 -3.418 RESID 12 (A): HA 4.990 4.990 4.970 0.020 RESID 12 (A): C 175.400 175.400 175.253 0.147 RESID 12 (A): CA 51.600 51.600 51.209 0.391 RESID 12 (A): CB 24.600 24.600 22.903 1.697 RESID 12 (A): H 8.070 8.070 8.901 -0.831 RESID 13 (T): N 109.100 109.100 114.239 -5.139 RESID 13 (T): HA 4.700 4.700 4.692 0.008 RESID 13 (T): C 174.000 174.000 173.049 0.951 RESID 13 (T): CA 60.700 60.700 61.236 -0.536 RESID 13 (T): CB 71.600 71.600 72.117 -0.517 RESID 13 (T): H 8.090 8.090 8.516 -0.426 RESID 14 (L): N 125.200 125.200 126.093 -0.893 RESID 14 (L): HA 4.140 4.140 4.255 -0.115 RESID 14 (L): C 176.700 176.700 175.416 1.284 RESID 14 (L): CA 56.800 56.800 55.849 0.951 RESID 14 (L): CB 42.900 42.900 43.013 -0.113 RESID 14 (L): H 9.150 9.150 8.833 0.317 RESID 15 (I): N 125.200 125.200 123.449 1.751 RESID 15 (I): HA 4.220 4.220 4.141 0.079 RESID 15 (I): C 175.900 175.900 175.702 0.198 RESID 15 (I): CA 64.300 64.300 62.328 1.972 RESID 15 (I): CB 38.700 38.700 39.104 -0.404 RESID 15 (I): H 8.460 8.460 8.830 -0.370 RESID 16 (K): N 114.100 114.100 117.482 -3.382 RESID 16 (K): HA 4.460 4.460 4.660 -0.200 RESID 16 (K): C 174.000 174.000 174.371 -0.371 RESID 16 (K): CA 56.600 56.600 54.745 1.855 RESID 16 (K): CB 35.300 35.300 36.634 -1.334 RESID 16 (K): H 8.050 8.050 8.080 -0.030 RESID 17 (A): N 129.100 129.100 124.881 4.219 RESID 17 (A): HA 4.480 4.480 4.363 0.117 RESID 17 (A): C 175.700 175.700 177.027 -1.327 RESID 17 (A): CA 52.300 52.300 52.215 0.084 RESID 17 (A): CB 18.200 18.200 19.426 -1.226 RESID 17 (A): H 9.470 9.470 8.680 0.790 RESID 18 (I): N 123.500 123.500 123.964 -0.464 RESID 18 (I): HA 4.110 4.110 4.186 -0.076 RESID 18 (I): C 175.100 175.100 176.555 -1.455 RESID 18 (I): CA 63.200 63.200 61.880 1.320 RESID 18 (I): CB 37.800 37.800 38.047 -0.247 RESID 18 (I): H 8.070 8.070 8.449 -0.379 RESID 19 (D): N 120.500 120.500 116.993 3.507 RESID 19 (D): HA 4.730 4.730 4.662 0.068 RESID 19 (D): C 176.800 176.800 176.781 0.019 RESID 19 (D): CA 53.400 53.400 53.788 -0.388 RESID 19 (D): CB 40.100 40.100 42.770 -2.670 RESID 19 (D): H 8.290 8.290 8.075 0.215 RESID 20 (G): N 103.500 103.500 107.164 -3.664 RESID 20 (G): C 173.300 173.300 174.981 -1.681 RESID 20 (G): CA 47.700 47.700 47.675 0.025 RESID 20 (G): H 8.460 8.460 8.707 -0.247 RESID 21 (D): N 111.200 111.200 117.308 -6.108 RESID 21 (D): HA 4.850 4.850 4.677 0.173 RESID 21 (D): C 175.300 175.300 175.327 -0.027 RESID 21 (D): CA 52.100 52.100 54.005 -1.905 RESID 21 (D): CB 40.600 40.600 41.344 -0.744 RESID 21 (D): H 7.640 7.640 7.913 -0.273 RESID 22 (T): N 113.200 113.200 115.318 -2.118 RESID 22 (T): HA 5.700 5.700 5.437 0.263 RESID 22 (T): C 174.000 174.000 173.284 0.716 RESID 22 (T): CA 61.000 61.000 61.979 -0.979 RESID 22 (T): CB 71.800 71.800 71.292 0.508 RESID 22 (T): H 7.610 7.610 7.397 0.213 RESID 23 (V): N 118.000 118.000 121.263 -3.263 RESID 23 (V): HA 4.620 4.620 4.747 -0.127 RESID 23 (V): C 172.100 172.100 173.362 -1.262 RESID 23 (V): CA 60.100 60.100 59.826 0.274 RESID 23 (V): CB 36.200 36.200 35.591 0.609 RESID 23 (V): H 8.910 8.910 9.062 -0.151 RESID 24 (K): N 127.000 127.000 123.681 3.319 RESID 24 (K): HA 5.440 5.440 5.164 0.276 RESID 24 (K): C 175.200 175.200 174.965 0.235 RESID 24 (K): CA 55.600 55.600 54.925 0.675 RESID 24 (K): CB 34.400 34.400 34.325 0.075 RESID 24 (K): H 9.470 9.470 9.066 0.404 RESID 25 (L): N 127.000 127.000 123.026 3.974 RESID 25 (L): HA 5.210 5.210 4.952 0.258 RESID 25 (L): C 174.500 174.500 174.780 -0.280 RESID 25 (L): CA 53.100 53.100 52.892 0.208 RESID 25 (L): CB 45.500 45.500 45.024 0.476 RESID 25 (L): H 9.380 9.380 9.287 0.093 RESID 26 (M): N 122.000 122.000 120.126 1.874 RESID 26 (M): HA 4.880 4.880 5.105 -0.225 RESID 26 (M): C 175.100 175.100 174.376 0.724 RESID 26 (M): CA 54.700 54.700 54.898 -0.198 RESID 26 (M): CB 31.400 31.400 33.965 -2.565 RESID 26 (M): H 9.530 9.530 9.088 0.442 RESID 27 (Y): N 129.600 129.600 129.245 0.355 RESID 27 (Y): HA 5.050 5.050 4.879 0.171 RESID 27 (Y): C 173.900 173.900 174.808 -0.908 RESID 27 (Y): CA 57.000 57.000 56.289 0.711 RESID 27 (Y): CB 41.700 41.700 39.767 1.933 RESID 27 (Y): H 9.040 9.040 9.518 -0.478 RESID 28 (K): N 127.600 127.600 127.776 -0.176 RESID 28 (K): HA 3.590 3.590 3.731 -0.141 RESID 28 (K): C 176.900 176.900 176.127 0.773 RESID 28 (K): CA 57.100 57.100 56.896 0.204 RESID 28 (K): CB 29.700 29.700 30.318 -0.618 RESID 28 (K): H 9.310 9.310 9.165 0.145 RESID 29 (G): N 102.400 102.400 103.520 -1.120 RESID 29 (G): C 173.600 173.600 173.585 0.015 RESID 29 (G): CA 45.600 45.600 45.039 0.561 RESID 29 (G): H 8.450 8.450 8.289 0.161 RESID 30 (Q): N 119.300 119.300 119.459 -0.159 RESID 30 (Q): HA 5.030 5.030 4.923 0.107 RESID 30 (Q): C 173.200 173.200 173.280 -0.080 RESID 30 (Q): CA 52.200 52.200 52.121 0.079 RESID 30 (Q): CB 31.200 31.200 29.725 1.475 RESID 30 (Q): H 7.820 7.820 7.944 -0.124 RESID 31 (P): HA 4.880 4.880 4.942 -0.062 RESID 31 (P): C 177.400 177.400 175.778 1.622 RESID 31 (P): CA 62.600 62.600 62.950 -0.350 RESID 31 (P): CB 31.900 31.900 31.767 0.133 RESID 32 (M): N 125.700 125.700 126.044 -0.344 RESID 32 (M): HA 4.670 4.670 4.948 -0.278 RESID 32 (M): C 174.600 174.600 174.295 0.305 RESID 32 (M): CA 55.800 55.800 54.909 0.891 RESID 32 (M): CB 37.200 37.200 37.540 -0.340 RESID 32 (M): H 9.570 9.570 9.333 0.237 RESID 33 (T): N 123.600 123.600 122.617 0.983 RESID 33 (T): HA 4.510 4.510 5.131 -0.621 RESID 33 (T): C 173.100 173.100 174.012 -0.912 RESID 33 (T): CA 64.300 64.300 62.679 1.621 RESID 33 (T): CB 68.800 68.800 69.240 -0.440 RESID 33 (T): H 8.990 8.990 8.618 0.372 RESID 34 (F): N 126.100 126.100 126.990 -0.890 RESID 34 (F): HA 4.890 4.890 5.283 -0.393 RESID 34 (F): C 173.400 173.400 174.339 -0.939 RESID 34 (F): CA 57.300 57.300 56.827 0.473 RESID 34 (F): CB 41.900 41.900 42.980 -1.080 RESID 34 (F): H 9.610 9.610 9.595 0.015 RESID 35 (R): N 124.200 124.200 120.612 3.588 RESID 35 (R): HA 5.080 5.080 5.404 -0.324 RESID 35 (R): C 174.600 174.600 176.163 -1.563 RESID 35 (R): CA 52.100 52.100 54.033 -1.933 RESID 35 (R): CB 33.600 33.600 34.474 -0.874 RESID 35 (R): H 9.640 9.640 9.168 0.472 RESID 38 (L): HA 4.330 4.330 4.172 0.158 RESID 38 (L): C 175.200 175.200 176.623 -1.423 RESID 38 (L): CA 56.600 56.600 56.761 -0.161 RESID 38 (L): CB 40.100 40.100 42.081 -1.981 RESID 39 (V): N 104.500 104.500 109.522 -5.022 RESID 39 (V): HA 5.580 5.580 5.061 0.519 RESID 39 (V): C 175.600 175.600 174.451 1.149 RESID 39 (V): CA 57.800 57.800 58.869 -1.069 RESID 39 (V): CB 36.400 36.400 35.854 0.546 RESID 39 (V): H 6.920 6.920 7.273 -0.353 RESID 40 (D): N 121.500 121.500 122.930 -1.430 RESID 40 (D): HA 5.260 5.260 5.196 0.065 RESID 40 (D): C 174.600 174.600 175.797 -1.197 RESID 40 (D): CA 54.100 54.100 53.185 0.915 RESID 40 (D): CB 44.100 44.100 44.263 -0.163 RESID 40 (D): H 8.880 8.880 9.168 -0.288 RESID 41 (T): N 118.700 118.700 117.872 0.828 RESID 41 (T): HA 5.020 5.020 4.862 0.158 RESID 41 (T): CA 58.300 58.300 59.859 -1.559 RESID 41 (T): CB 68.900 68.900 68.534 0.366 RESID 41 (T): H 8.520 8.520 9.808 -1.288 RESID 42 (P): HA 4.440 4.440 4.082 0.358 RESID 42 (P): CA 62.200 62.200 64.349 -2.149 RESID 42 (P): CB 32.300 32.300 30.947 1.353 RESID 50 (G): C 179.800 179.800 174.508 5.292 RESID 51 (V): N 119.200 119.200 121.585 -2.385 RESID 51 (V): HA 4.160 4.160 3.818 0.342 RESID 51 (V): C 178.600 178.600 176.710 1.890 RESID 51 (V): CA 63.500 63.500 64.325 -0.825 RESID 51 (V): H 7.820 7.820 7.721 0.099 RESID 54 (Y): C 176.300 176.300 176.641 -0.341 RESID 55 (G): N 108.900 108.900 106.624 2.276 RESID 55 (G): C 174.300 174.300 172.640 1.660 RESID 55 (G): CA 48.400 48.400 44.289 4.111 RESID 55 (G): H 8.810 8.810 8.054 0.756 RESID 57 (E): HA 4.010 4.010 4.139 -0.129 RESID 57 (E): C 179.500 179.500 178.143 1.357 RESID 57 (E): CA 61.700 61.700 56.900 4.800 RESID 58 (A): N 125.000 125.000 123.340 1.660 RESID 58 (A): HA 4.170 4.170 4.141 0.029 RESID 58 (A): C 178.700 178.700 179.262 -0.562 RESID 58 (A): CA 55.800 55.800 54.929 0.871 RESID 58 (A): CB 18.200 18.200 18.048 0.152 RESID 58 (A): H 8.940 8.940 8.264 0.676 RESID 59 (S): N 111.900 111.900 115.279 -3.379 RESID 59 (S): HA 3.740 3.740 4.227 -0.487 RESID 59 (S): C 177.100 177.100 176.529 0.571 RESID 59 (S): CA 62.000 62.000 61.436 0.564 RESID 59 (S): CB 62.900 62.900 62.856 0.044 RESID 59 (S): H 8.340 8.340 8.010 0.330 RESID 60 (A): N 122.900 122.900 123.671 -0.771 RESID 60 (A): HA 4.070 4.070 4.218 -0.148 RESID 60 (A): C 179.100 179.100 179.447 -0.347 RESID 60 (A): CA 55.100 55.100 54.526 0.574 RESID 60 (A): CB 18.200 18.200 18.351 -0.151 RESID 60 (A): H 8.440 8.440 8.180 0.260 RESID 61 (F): N 121.700 121.700 119.853 1.847 RESID 61 (F): HA 4.050 4.050 4.249 -0.199 RESID 61 (F): C 178.100 178.100 177.250 0.850 RESID 61 (F): CA 61.800 61.800 61.141 0.659 RESID 61 (F): CB 39.800 39.800 39.266 0.534 RESID 61 (F): H 8.190 8.190 8.239 -0.049 RESID 62 (T): N 120.200 120.200 116.246 3.954 RESID 62 (T): HA 3.560 3.560 3.755 -0.195 RESID 62 (T): C 175.300 175.300 176.463 -1.163 RESID 62 (T): CA 67.600 67.600 66.978 0.622 RESID 62 (T): CB 68.400 68.400 68.325 0.075 RESID 62 (T): H 8.540 8.540 8.771 -0.231 RESID 63 (K): N 120.000 120.000 121.595 -1.595 RESID 63 (K): HA 3.560 3.560 3.858 -0.298 RESID 63 (K): C 176.800 176.800 178.555 -1.755 RESID 63 (K): CA 60.400 60.400 59.802 0.598 RESID 63 (K): CB 33.300 33.300 32.480 0.820 RESID 63 (K): H 7.910 7.910 7.980 -0.070 RESID 64 (K): N 117.200 117.200 119.048 -1.848 RESID 64 (K): HA 3.940 3.940 4.028 -0.088 RESID 64 (K): C 178.700 178.700 179.152 -0.452 RESID 64 (K): CA 59.200 59.200 58.941 0.259 RESID 64 (K): CB 31.900 31.900 32.137 -0.237 RESID 64 (K): H 8.000 8.000 7.955 0.045 RESID 65 (M): N 116.200 116.200 116.591 -0.391 RESID 65 (M): HA 3.890 3.890 4.144 -0.254 RESID 65 (M): C 179.200 179.200 178.236 0.964 RESID 65 (M): CA 59.800 59.800 58.569 1.231 RESID 65 (M): CB 32.200 32.200 32.636 -0.436 RESID 65 (M): H 7.680 7.680 7.603 0.077 RESID 66 (V): N 107.700 107.700 114.594 -6.894 RESID 66 (V): HA 4.150 4.150 3.958 0.192 RESID 66 (V): C 177.500 177.500 177.950 -0.450 RESID 66 (V): CA 64.300 64.300 64.901 -0.601 RESID 66 (V): CB 31.100 31.100 31.562 -0.462 RESID 66 (V): H 8.220 8.220 7.820 0.400 RESID 67 (E): N 121.000 121.000 118.531 2.469 RESID 67 (E): HA 3.960 3.960 4.122 -0.162 RESID 67 (E): C 178.000 178.000 177.585 0.415 RESID 67 (E): CA 59.200 59.200 58.931 0.269 RESID 67 (E): CB 29.100 29.100 29.713 -0.613 RESID 67 (E): H 8.750 8.750 8.169 0.581 RESID 68 (N): N 113.400 113.400 115.231 -1.831 RESID 68 (N): HA 4.660 4.660 4.738 -0.078 RESID 68 (N): C 174.600 174.600 174.323 0.277 RESID 68 (N): CA 53.400 53.400 53.651 -0.251 RESID 68 (N): CB 38.900 38.900 39.460 -0.560 RESID 68 (N): H 7.400 7.400 7.689 -0.289 RESID 69 (A): N 121.100 121.100 122.330 -1.230 RESID 69 (A): HA 4.490 4.490 4.277 0.213 RESID 69 (A): C 177.800 177.800 177.274 0.526 RESID 69 (A): CA 51.400 51.400 51.993 -0.593 RESID 69 (A): CB 19.200 19.200 19.653 -0.453 RESID 69 (A): H 6.680 6.680 6.989 -0.309 RESID 70 (K): N 125.700 125.700 121.412 4.288 RESID 70 (K): HA 4.370 4.370 4.258 0.112 RESID 70 (K): C 177.800 177.800 177.343 0.457 RESID 70 (K): CA 57.800 57.800 57.207 0.593 RESID 70 (K): CB 32.000 32.000 33.054 -1.054 RESID 70 (K): H 10.130 10.130 8.534 1.596 RESID 71 (K): N 121.300 121.300 118.175 3.125 RESID 71 (K): HA 4.660 4.660 4.572 0.088 RESID 71 (K): C 174.600 174.600 174.605 -0.005 RESID 71 (K): CA 55.500 55.500 55.653 -0.153 RESID 71 (K): CB 35.400 35.400 34.559 0.841 RESID 71 (K): H 8.920 8.920 7.380 1.540 RESID 72 (I): N 128.900 128.900 125.018 3.882 RESID 72 (I): HA 5.240 5.240 5.169 0.071 RESID 72 (I): C 175.300 175.300 174.999 0.301 RESID 72 (I): CA 58.700 58.700 60.062 -1.362 RESID 72 (I): CB 38.100 38.100 40.108 -2.008 RESID 72 (I): H 8.960 8.960 8.303 0.657 RESID 73 (E): N 123.100 123.100 126.539 -3.439 RESID 73 (E): HA 5.240 5.240 5.198 0.042 RESID 73 (E): C 174.900 174.900 175.489 -0.589 RESID 73 (E): CA 53.600 53.600 54.434 -0.834 RESID 73 (E): CB 36.200 36.200 33.590 2.610 RESID 73 (E): H 8.810 8.810 9.167 -0.357 RESID 74 (V): N 117.300 117.300 118.256 -0.956 RESID 74 (V): HA 4.550 4.550 4.706 -0.156 RESID 74 (V): C 174.000 174.000 174.327 -0.327 RESID 74 (V): CA 59.500 59.500 59.685 -0.185 RESID 74 (V): CB 34.200 34.200 32.749 1.451 RESID 74 (V): H 9.510 9.510 9.133 0.377 RESID 75 (E): N 126.900 126.900 128.415 -1.515 RESID 75 (E): HA 5.160 5.160 5.097 0.063 RESID 75 (E): C 175.600 175.600 175.827 -0.227 RESID 75 (E): CA 54.500 54.500 53.999 0.501 RESID 75 (E): CB 35.900 35.900 32.073 3.827 RESID 75 (E): H 8.860 8.860 9.122 -0.262 RESID 76 (F): N 126.400 126.400 127.514 -1.114 RESID 76 (F): HA 4.740 4.740 4.916 -0.176 RESID 76 (F): C 175.600 175.600 176.148 -0.548 RESID 76 (F): CA 59.500 59.500 59.231 0.269 RESID 76 (F): CB 39.700 39.700 39.775 -0.075 RESID 76 (F): H 8.770 8.770 8.489 0.281 RESID 77 (D): N 123.000 123.000 122.854 0.146 RESID 77 (D): HA 5.310 5.310 4.935 0.375 RESID 77 (D): C 177.600 177.600 176.766 0.834 RESID 77 (D): CA 51.800 51.800 54.311 -2.511 RESID 77 (D): CB 42.900 42.900 43.660 -0.760 RESID 77 (D): H 9.310 9.310 8.733 0.577 RESID 78 (K): N 119.100 119.100 118.585 0.515 RESID 78 (K): HA 4.240 4.240 4.448 -0.208 RESID 78 (K): C 177.100 177.100 177.105 -0.005 RESID 78 (K): CA 57.700 57.700 57.608 0.092 RESID 78 (K): CB 33.400 33.400 32.518 0.882 RESID 78 (K): H 10.360 10.360 8.569 1.791 RESID 79 (G): N 111.100 111.100 109.233 1.867 RESID 79 (G): C 173.600 173.600 174.088 -0.488 RESID 79 (G): CA 44.500 44.500 44.627 -0.127 RESID 79 (G): H 8.680 8.680 7.758 0.922 RESID 80 (Q): N 124.800 124.800 119.756 5.044 RESID 80 (Q): HA 4.140 4.140 4.330 -0.190 RESID 80 (Q): C 176.900 176.900 175.528 1.372 RESID 80 (Q): CA 57.200 57.200 56.219 0.981 RESID 80 (Q): CB 29.200 29.200 29.897 -0.697 RESID 80 (Q): H 8.800 8.800 8.479 0.321 RESID 81 (R): N 120.700 120.700 118.935 1.765 RESID 81 (R): HA 4.620 4.620 4.485 0.135 RESID 81 (R): C 176.200 176.200 175.137 1.063 RESID 81 (R): CA 57.500 57.500 57.264 0.236 RESID 81 (R): CB 32.000 32.000 32.059 -0.059 RESID 81 (R): H 8.640 8.640 8.685 -0.045 RESID 82 (T): N 107.900 107.900 109.329 -1.429 RESID 82 (T): HA 5.540 5.540 5.080 0.460 RESID 82 (T): C 174.600 174.600 173.743 0.857 RESID 82 (T): CA 58.400 58.400 60.175 -1.774 RESID 82 (T): CB 72.500 72.500 71.506 0.994 RESID 82 (T): H 7.300 7.300 7.451 -0.151 RESID 83 (D): N 121.300 121.300 121.597 -0.297 RESID 83 (D): HA 4.660 4.660 4.673 -0.013 RESID 83 (D): C 179.000 179.000 178.401 0.599 RESID 83 (D): CA 51.700 51.700 53.349 -1.649 RESID 83 (D): CB 42.100 42.100 43.274 -1.174 RESID 83 (D): H 8.590 8.590 8.824 -0.234 RESID 85 (Y): N 119.300 119.300 118.154 1.146 RESID 85 (Y): HA 4.600 4.600 4.301 0.299 RESID 85 (Y): C 176.100 176.100 175.818 0.282 RESID 85 (Y): CA 57.100 57.100 59.616 -2.516 RESID 85 (Y): CB 37.900 37.900 38.550 -0.650 RESID 85 (Y): H 7.650 7.650 8.434 -0.784 RESID 86 (G): N 108.500 108.500 103.806 4.694 RESID 86 (G): C 174.400 174.400 174.282 0.118 RESID 86 (G): CA 45.400 45.400 44.816 0.584 RESID 86 (G): H 8.120 8.120 7.885 0.235 RESID 87 (R): N 121.600 121.600 121.198 0.402 RESID 87 (R): HA 4.430 4.430 4.496 -0.066 RESID 87 (R): C 177.000 177.000 177.080 -0.080 RESID 87 (R): CA 55.300 55.300 55.142 0.158 RESID 87 (R): CB 30.000 30.000 30.068 -0.068 RESID 87 (R): H 8.600 8.600 7.711 0.889 RESID 88 (G): N 108.000 108.000 109.176 -1.176 RESID 88 (G): C 171.800 171.800 172.397 -0.597 RESID 88 (G): CA 44.800 44.800 44.100 0.700 RESID 88 (G): H 8.780 8.780 8.209 0.571 RESID 89 (L): N 125.100 125.100 126.108 -1.008 RESID 89 (L): HA 5.190 5.190 5.429 -0.239 RESID 89 (L): C 174.800 174.800 175.675 -0.875 RESID 89 (L): CA 52.800 52.800 53.768 -0.968 RESID 89 (L): CB 42.900 42.900 42.253 0.647 RESID 89 (L): H 8.220 8.220 8.597 -0.377 RESID 90 (A): N 119.900 119.900 125.367 -5.467 RESID 90 (A): HA 4.790 4.790 4.736 0.054 RESID 90 (A): C 177.000 177.000 174.896 2.104 RESID 90 (A): CA 50.800 50.800 50.910 -0.110 RESID 90 (A): CB 23.700 23.700 22.530 1.170 RESID 90 (A): H 7.400 7.400 7.832 -0.432 RESID 91 (Y): N 122.400 122.400 118.643 3.757 RESID 91 (Y): HA 4.650 4.650 4.773 -0.123 RESID 91 (Y): C 174.600 174.600 174.884 -0.284 RESID 91 (Y): CA 57.200 57.200 57.609 -0.409 RESID 91 (Y): CB 37.600 37.600 39.076 -1.476 RESID 91 (Y): H 9.000 9.000 8.777 0.223 RESID 92 (I): N 122.200 122.200 123.950 -1.750 RESID 92 (I): HA 4.950 4.950 4.757 0.193 RESID 92 (I): C 173.700 173.700 175.306 -1.606 RESID 92 (I): CA 58.700 58.700 60.503 -1.803 RESID 92 (I): CB 38.900 38.900 39.598 -0.698 RESID 92 (I): H 7.830 7.830 9.178 -1.348 RESID 93 (Y): N 126.200 126.200 125.866 0.334 RESID 93 (Y): HA 5.080 5.080 5.215 -0.135 RESID 93 (Y): C 173.900 173.900 174.537 -0.637 RESID 93 (Y): CA 56.500 56.500 56.042 0.458 RESID 93 (Y): CB 41.500 41.500 40.953 0.547 RESID 93 (Y): H 9.540 9.540 9.305 0.235 RESID 94 (A): N 125.700 125.700 126.856 -1.156 RESID 94 (A): HA 4.960 4.960 4.606 0.354 RESID 94 (A): C 175.700 175.700 177.205 -1.505 RESID 94 (A): CA 49.700 49.700 50.325 -0.625 RESID 94 (A): CB 20.900 20.900 19.395 1.505 RESID 94 (A): H 9.230 9.230 9.133 0.097 RESID 95 (D): N 127.600 127.600 125.266 2.334 RESID 95 (D): HA 4.430 4.430 4.305 0.125 RESID 95 (D): C 176.100 176.100 176.109 -0.009 RESID 95 (D): CA 56.500 56.500 55.405 1.095 RESID 95 (D): CB 39.500 39.500 40.239 -0.739 RESID 95 (D): H 9.720 9.720 9.366 0.354 RESID 96 (G): N 103.000 103.000 102.940 0.060 RESID 96 (G): C 173.800 173.800 174.477 -0.677 RESID 96 (G): CA 45.400 45.400 45.240 0.160 RESID 96 (G): H 9.420 9.420 8.379 1.041 RESID 97 (K): N 121.400 121.400 122.346 -0.946 RESID 97 (K): HA 4.670 4.670 4.412 0.258 RESID 97 (K): C 176.000 176.000 175.662 0.338 RESID 97 (K): CA 54.200 54.200 55.468 -1.268 RESID 97 (K): CB 33.100 33.100 33.221 -0.121 RESID 97 (K): H 7.870 7.870 7.895 -0.025 RESID 98 (M): N 127.000 127.000 126.585 0.415 RESID 98 (M): HA 3.780 3.780 4.002 -0.222 RESID 98 (M): C 177.700 177.700 176.807 0.893 RESID 98 (M): CA 56.100 56.100 55.914 0.186 RESID 98 (M): CB 34.700 34.700 32.227 2.473 RESID 98 (M): H 9.280 9.280 8.894 0.386 RESID 99 (V): N 103.700 103.700 128.584 -24.884 RESID 99 (V): HA 3.730 3.730 3.528 0.202 RESID 99 (V): C 177.200 177.200 177.756 -0.556 RESID 99 (V): CA 66.100 66.100 66.582 -0.482 RESID 99 (V): CB 32.400 32.400 31.535 0.865 RESID 99 (V): H 10.190 10.190 8.713 1.477 RESID 100 (N): N 108.600 108.600 116.952 -8.352 RESID 100 (N): HA 4.080 4.080 4.301 -0.221 RESID 100 (N): C 174.200 174.200 177.235 -3.035 RESID 100 (N): CA 57.200 57.200 56.693 0.507 RESID 100 (N): CB 34.700 34.700 37.850 -3.150 RESID 100 (N): H 9.670 9.670 7.812 1.858 RESID 101 (E): N 112.800 112.800 120.537 -7.737 RESID 101 (E): HA 3.660 3.660 3.980 -0.320 RESID 101 (E): C 176.100 176.100 178.235 -2.135 RESID 101 (E): CA 59.800 59.800 59.444 0.356 RESID 101 (E): CB 30.200 30.200 29.535 0.665 RESID 101 (E): H 6.150 6.150 7.513 -1.363 RESID 102 (A): N 122.600 122.600 123.047 -0.447 RESID 102 (A): HA 4.070 4.070 4.119 -0.049 RESID 102 (A): C 179.800 179.800 180.106 -0.306 RESID 102 (A): CA 55.300 55.300 55.365 -0.065 RESID 102 (A): CB 17.900 17.900 18.288 -0.388 RESID 102 (A): H 7.810 7.810 8.185 -0.375 RESID 103 (L): N 116.100 116.100 118.469 -2.369 RESID 103 (L): HA 3.280 3.280 4.021 -0.741 RESID 103 (L): C 178.900 178.900 179.089 -0.189 RESID 103 (L): CA 57.800 57.800 58.175 -0.376 RESID 103 (L): CB 45.500 45.500 41.693 3.807 RESID 103 (L): H 8.070 8.070 8.632 -0.562 RESID 104 (V): N 116.600 116.600 118.831 -2.231 RESID 104 (V): HA 3.870 3.870 4.005 -0.135 RESID 104 (V): C 180.300 180.300 179.512 0.788 RESID 104 (V): CA 65.000 65.000 65.810 -0.810 RESID 104 (V): CB 32.000 32.000 31.693 0.307 RESID 104 (V): H 6.890 6.890 7.578 -0.688 RESID 105 (R): N 122.400 122.400 120.137 2.263 RESID 105 (R): HA 4.130 4.130 4.070 0.060 RESID 105 (R): C 176.000 176.000 177.903 -1.903 RESID 105 (R): CA 57.000 57.000 58.743 -1.744 RESID 105 (R): CB 28.300 28.300 30.337 -2.038 RESID 105 (R): H 9.140 9.140 8.495 0.645 RESID 106 (Q): N 112.000 112.000 115.991 -3.991 RESID 106 (Q): HA 4.320 4.320 4.218 0.102 RESID 106 (Q): C 175.600 175.600 175.768 -0.168 RESID 106 (Q): CA 53.800 53.800 54.818 -1.018 RESID 106 (Q): CB 28.300 28.300 29.063 -0.763 RESID 106 (Q): H 7.120 7.120 8.148 -1.028 RESID 107 (G): N 107.100 107.100 106.725 0.375 RESID 107 (G): C 172.400 172.400 174.216 -1.816 RESID 107 (G): CA 46.300 46.300 46.257 0.043 RESID 107 (G): H 8.080 8.080 7.884 0.196 RESID 108 (L): N 115.100 115.100 117.965 -2.865 RESID 108 (L): HA 4.300 4.300 4.560 -0.260 RESID 108 (L): C 172.500 172.500 175.029 -2.529 RESID 108 (L): CA 53.300 53.300 54.218 -0.918 RESID 108 (L): CB 43.500 43.500 43.184 0.316 RESID 108 (L): H 7.810 7.810 8.659 -0.849 RESID 109 (A): N 112.900 112.900 119.407 -6.507 RESID 109 (A): HA 4.500 4.500 4.612 -0.112 RESID 109 (A): C 174.800 174.800 175.740 -0.940 RESID 109 (A): CA 49.900 49.900 50.743 -0.843 RESID 109 (A): CB 24.900 24.900 21.781 3.119 RESID 109 (A): H 6.950 6.950 7.463 -0.513 RESID 110 (K): N 117.700 117.700 120.912 -3.212 RESID 110 (K): HA 5.120 5.120 4.987 0.133 RESID 110 (K): C 175.800 175.800 175.700 0.100 RESID 110 (K): CA 53.800 53.800 54.875 -1.075 RESID 110 (K): CB 35.300 35.300 35.724 -0.424 RESID 110 (K): H 7.890 7.890 8.396 -0.506 RESID 111 (V): N 123.100 123.100 121.691 1.409 RESID 111 (V): HA 4.630 4.630 4.268 0.362 RESID 111 (V): C 176.500 176.500 175.641 0.859 RESID 111 (V): CA 63.100 63.100 63.407 -0.307 RESID 111 (V): CB 30.600 30.600 32.200 -1.601 RESID 111 (V): H 9.180 9.180 8.908 0.272 RESID 112 (A): N 131.500 131.500 130.008 1.492 RESID 112 (A): HA 4.150 4.150 4.598 -0.448 RESID 112 (A): C 173.300 173.300 175.904 -2.604 RESID 112 (A): CA 51.300 51.300 50.908 0.392 RESID 112 (A): CB 23.900 23.900 21.261 2.639 RESID 112 (A): H 8.000 8.000 8.593 -0.593 RESID 114 (V): N 123.100 123.100 127.830 -4.730 RESID 114 (V): HA 3.550 3.550 3.971 -0.421 RESID 114 (V): C 174.600 174.600 175.235 -0.635 RESID 114 (V): CA 62.000 62.000 62.835 -0.835 RESID 114 (V): CB 30.300 30.300 32.016 -1.716 RESID 114 (V): H 7.480 7.480 8.001 -0.521 RESID 115 (Y): N 130.100 130.100 130.325 -0.225 RESID 115 (Y): HA 4.940 4.940 4.762 0.178 RESID 115 (Y): C 175.700 175.700 174.320 1.380 RESID 115 (Y): CA 54.900 54.900 56.584 -1.684 RESID 115 (Y): CB 38.200 38.200 39.654 -1.454 RESID 115 (Y): H 8.970 8.970 8.931 0.039 RESID 116 (K): N 125.400 125.400 127.868 -2.468 RESID 116 (K): HA 3.940 3.940 4.442 -0.502 RESID 116 (K): C 175.100 175.100 175.488 -0.388 RESID 116 (K): CA 56.400 56.400 55.113 1.287 RESID 116 (K): CB 31.600 31.600 31.833 -0.233 RESID 116 (K): H 8.770 8.770 8.467 0.303 RESID 117 (P): HA 4.620 4.620 4.539 0.081 RESID 117 (P): C 175.600 175.600 176.017 -0.417 RESID 117 (P): CA 64.100 64.100 63.117 0.983 RESID 117 (P): CB 32.600 32.600 32.017 0.583 RESID 118 (N): N 128.800 128.800 121.651 7.149 RESID 118 (N): HA 5.310 5.310 5.132 0.178 RESID 118 (N): C 174.500 174.500 174.300 0.200 RESID 118 (N): CA 51.600 51.600 53.160 -1.560 RESID 118 (N): CB 36.200 36.200 37.066 -0.866 RESID 118 (N): H 8.710 8.710 7.961 0.749 RESID 119 (N): N 117.600 117.600 117.271 0.329 RESID 119 (N): HA 5.020 5.020 5.026 -0.006 RESID 119 (N): C 177.500 177.500 175.964 1.536 RESID 119 (N): CA 51.900 51.900 52.952 -1.052 RESID 119 (N): CB 39.100 39.100 39.053 0.047 RESID 119 (N): H 8.120 8.120 8.303 -0.183 RESID 120 (T): N 124.400 124.400 118.850 5.550 RESID 120 (T): HA 3.850 3.850 4.037 -0.187 RESID 120 (T): C 176.400 176.400 174.885 1.515 RESID 120 (T): CA 69.100 69.100 66.084 3.016 RESID 120 (T): CB 66.800 66.800 68.758 -1.958 RESID 120 (T): H 10.730 10.730 8.933 1.797 RESID 121 (H): N 113.400 113.400 116.344 -2.944 RESID 121 (H): HA 5.420 5.420 4.946 0.474 RESID 121 (H): C 174.800 174.800 175.275 -0.475 RESID 121 (H): CA 53.900 53.900 54.994 -1.094 RESID 121 (H): CB 29.400 29.400 30.588 -1.188 RESID 121 (H): H 6.860 6.860 7.645 -0.785 RESID 122 (E): N 120.200 120.200 121.503 -1.303 RESID 122 (E): HA 3.700 3.700 4.043 -0.343 RESID 122 (E): C 177.200 177.200 178.333 -1.133 RESID 122 (E): CA 61.200 61.200 59.964 1.236 RESID 122 (E): CB 29.900 29.900 29.222 0.678 RESID 122 (E): H 7.540 7.540 7.876 -0.336 RESID 123 (Q): N 117.200 117.200 118.826 -1.626 RESID 123 (Q): HA 3.970 3.970 4.082 -0.112 RESID 123 (Q): C 178.600 178.600 178.275 0.325 RESID 123 (Q): CA 59.500 59.500 58.437 1.063 RESID 123 (Q): CB 27.100 27.100 27.420 -0.320 RESID 123 (Q): H 8.920 8.920 8.519 0.401 RESID 124 (L): N 122.000 122.000 121.257 0.743 RESID 124 (L): HA 4.090 4.090 4.070 0.020 RESID 124 (L): C 179.100 179.100 178.610 0.490 RESID 124 (L): CA 58.600 58.600 58.069 0.531 RESID 124 (L): CB 42.000 42.000 41.554 0.446 RESID 124 (L): H 7.940 7.940 8.077 -0.137 RESID 125 (L): N 118.900 118.900 119.110 -0.210 RESID 125 (L): HA 4.000 4.000 3.991 0.009 RESID 125 (L): C 179.200 179.200 179.256 -0.056 RESID 125 (L): CA 58.900 58.900 57.992 0.908 RESID 125 (L): CB 41.100 41.100 41.355 -0.255 RESID 125 (L): H 8.030 8.030 7.687 0.343 RESID 126 (R): N 118.800 118.800 119.918 -1.118 RESID 126 (R): HA 4.030 4.030 3.955 0.075 RESID 126 (R): C 179.700 179.700 178.666 1.034 RESID 126 (R): CA 60.600 60.600 60.189 0.411 RESID 126 (R): CB 29.100 29.100 30.188 -1.088 RESID 126 (R): H 9.010 9.010 8.811 0.199 RESID 127 (K): N 122.700 122.700 119.536 3.164 RESID 127 (K): HA 4.150 4.150 4.116 0.034 RESID 127 (K): C 179.800 179.800 178.893 0.907 RESID 127 (K): CA 60.100 60.100 59.009 1.091 RESID 127 (K): CB 31.700 31.700 31.448 0.252 RESID 127 (K): H 8.160 8.160 8.408 -0.248 RESID 128 (S): N 118.300 118.300 117.066 1.234 RESID 128 (S): HA 4.320 4.320 4.180 0.140 RESID 128 (S): C 175.500 175.500 176.084 -0.584 RESID 128 (S): CA 63.600 63.600 62.890 0.710 RESID 128 (S): CB 62.600 62.600 62.980 -0.380 RESID 128 (S): H 7.830 7.830 7.628 0.202 RESID 129 (E): N 125.200 125.200 123.325 1.875 RESID 129 (E): HA 3.900 3.900 3.987 -0.087 RESID 129 (E): C 177.400 177.400 178.076 -0.676 RESID 129 (E): CA 59.200 59.200 59.320 -0.120 RESID 129 (E): CB 30.900 30.900 29.782 1.118 RESID 129 (E): H 8.580 8.580 8.303 0.277 RESID 130 (A): N 119.500 119.500 121.571 -2.071 RESID 130 (A): HA 3.850 3.850 3.838 0.012 RESID 130 (A): C 181.000 181.000 179.669 1.331 RESID 130 (A): CA 55.000 55.000 55.194 -0.194 RESID 130 (A): CB 17.600 17.600 17.833 -0.233 RESID 130 (A): H 7.950 7.950 7.866 0.084 RESID 131 (Q): N 118.600 118.600 119.312 -0.712 RESID 131 (Q): HA 3.990 3.990 3.980 0.010 RESID 131 (Q): C 177.200 177.200 177.806 -0.606 RESID 131 (Q): CA 58.800 58.800 58.606 0.194 RESID 131 (Q): CB 28.000 28.000 28.501 -0.501 RESID 131 (Q): H 7.520 7.520 7.620 -0.100 RESID 132 (A): N 123.100 123.100 122.121 0.979 RESID 132 (A): HA 3.930 3.930 4.002 -0.072 RESID 132 (A): C 179.500 179.500 179.571 -0.071 RESID 132 (A): CA 55.600 55.600 55.193 0.407 RESID 132 (A): CB 18.400 18.400 18.395 0.005 RESID 132 (A): H 8.000 8.000 8.138 -0.138 RESID 133 (K): N 117.200 117.200 117.486 -0.286 RESID 133 (K): HA 3.450 3.450 3.494 -0.044 RESID 133 (K): C 180.800 180.800 179.020 1.780 RESID 133 (K): CA 59.500 59.500 59.089 0.411 RESID 133 (K): CB 32.200 32.200 32.152 0.048 RESID 133 (K): H 8.170 8.170 7.957 0.213 RESID 134 (K): N 122.600 122.600 117.617 4.983 RESID 134 (K): HA 3.960 3.960 4.112 -0.152 RESID 134 (K): C 178.700 178.700 178.441 0.259 RESID 134 (K): CA 59.200 59.200 58.514 0.686 RESID 134 (K): CB 32.200 32.200 32.329 -0.129 RESID 134 (K): H 7.830 7.830 7.727 0.103 RESID 135 (E): N 116.500 116.500 117.275 -0.775 RESID 135 (E): HA 4.030 4.030 4.416 -0.386 RESID 135 (E): C 174.500 174.500 175.154 -0.654 RESID 135 (E): CA 56.700 56.700 55.709 0.991 RESID 135 (E): CB 29.700 29.700 29.723 -0.023 RESID 135 (E): H 7.680 7.680 7.794 -0.114 RESID 136 (K): N 116.800 116.800 117.248 -0.448 RESID 136 (K): HA 3.540 3.540 4.033 -0.493 RESID 136 (K): C 175.000 175.000 175.961 -0.961 RESID 136 (K): CA 56.800 56.800 56.594 0.206 RESID 136 (K): CB 28.800 28.800 29.809 -1.009 RESID 136 (K): H 7.820 7.820 7.340 0.480 RESID 137 (L): N 117.000 117.000 119.700 -2.700 RESID 137 (L): HA 4.190 4.190 4.208 -0.018 RESID 137 (L): C 178.500 178.500 178.287 0.213 RESID 137 (L): CA 55.000 55.000 55.353 -0.353 RESID 137 (L): CB 44.000 44.000 41.865 2.135 RESID 137 (L): H 7.650 7.650 8.355 -0.705 RESID 138 (N): N 118.700 118.700 119.225 -0.525 RESID 138 (N): HA 3.730 3.730 4.290 -0.560 RESID 138 (N): C 176.300 176.300 177.603 -1.303 RESID 138 (N): CA 56.600 56.600 56.631 -0.031 RESID 138 (N): CB 38.700 38.700 38.534 0.166 RESID 138 (N): H 9.050 9.050 8.544 0.506 RESID 139 (I): N 123.800 123.800 112.755 11.045 RESID 139 (I): HA 3.380 3.380 3.936 -0.556 RESID 139 (I): C 176.700 176.700 175.841 0.859 RESID 139 (I): CA 65.700 65.700 62.757 2.943 RESID 139 (I): CB 37.000 37.000 37.467 -0.467 RESID 139 (I): H 8.350 8.350 7.869 0.481 RESID 140 (W): N 119.700 119.700 118.674 1.026 RESID 140 (W): HA 4.940 4.940 4.894 0.046 RESID 140 (W): C 176.200 176.200 178.111 -1.911 RESID 140 (W): CA 54.900 54.900 56.725 -1.825 RESID 140 (W): CB 30.000 30.000 30.611 -0.611 RESID 140 (W): H 7.850 7.850 7.993 -0.143 RESID 141 (S): N 116.100 116.100 115.629 0.471 RESID 141 (S): HA 4.220 4.220 4.338 -0.118 RESID 141 (S): C 175.200 175.200 175.989 -0.789 RESID 141 (S): CA 59.800 59.800 61.661 -1.861 RESID 141 (S): CB 64.600 64.600 62.515 2.085 RESID 141 (S): H 8.080 8.080 8.149 -0.069 RESID 142 (E): N 121.200 121.200 118.725 2.475 RESID 142 (E): HA 4.430 4.430 4.235 0.195 RESID 142 (E): C 176.200 176.200 176.307 -0.107 RESID 142 (E): CA 56.100 56.100 56.743 -0.643 RESID 142 (E): CB 30.500 30.500 29.674 0.826 RESID 142 (E): H 8.020 8.020 8.383 -0.363 RESID 143 (D): N 121.400 121.400 118.820 2.580 RESID 143 (D): HA 4.620 4.620 4.551 0.069 RESID 143 (D): C 176.100 176.100 176.324 -0.224 RESID 143 (D): CA 54.800 54.800 54.736 0.064 RESID 143 (D): CB 41.200 41.200 40.471 0.729 RESID 143 (D): H 8.370 8.370 7.766 0.604 RESID 144 (N): N 119.300 119.300 119.480 -0.180 RESID 144 (N): HA 4.760 4.760 4.555 0.205 RESID 144 (N): C 175.200 175.200 175.721 -0.521 RESID 144 (N): CA 53.200 53.200 54.043 -0.843 RESID 144 (N): CB 39.000 39.000 38.514 0.485 RESID 144 (N): H 8.400 8.400 8.672 -0.272 RESID 145 (A): N 124.300 124.300 122.744 1.556 RESID 145 (A): HA 4.310 4.310 3.818 0.492 RESID 145 (A): C 177.700 177.700 178.409 -0.709 RESID 145 (A): CA 53.300 53.300 54.649 -1.349 RESID 145 (A): CB 19.200 19.200 17.687 1.513 RESID 145 (A): H 8.240 8.240 8.063 0.177 RESID 146 (D): N 119.200 119.200 119.423 -0.223 RESID 146 (D): HA 4.670 4.670 4.280 0.390 RESID 146 (D): C 176.400 176.400 176.432 -0.032 RESID 146 (D): CA 54.400 54.400 56.453 -2.053 RESID 146 (D): CB 41.200 41.200 39.943 1.257 RESID 146 (D): H 8.340 8.340 8.497 -0.157 RESID 147 (S): N 116.100 116.100 114.016 2.084 RESID 147 (S): HA 4.450 4.450 4.286 0.164 RESID 147 (S): C 175.200 175.200 174.600 0.600 RESID 147 (S): CA 58.900 58.900 59.039 -0.140 RESID 147 (S): CB 64.100 64.100 62.980 1.120 RESID 147 (S): H 8.220 8.220 8.511 -0.291 RESID 148 (G): N 111.200 111.200 108.792 2.408 RESID 148 (G): C 173.400 173.400 173.477 -0.077 RESID 148 (G): CA 45.500 45.500 45.213 0.287 RESID 148 (G): H 8.470 8.470 8.115 0.355 N HA C CA CB H RESID 3 (S): 0.732 0.391 ----- -0.274 4.701 0.143 RESID 4 (T): ----- -0.172 1.295 -0.234 1.312 ----- RESID 5 (K): -1.149 0.062 2.045 -1.062 -0.650 0.103 RESID 6 (K): -3.046 -0.226 0.310 0.497 -0.978 -0.269 RESID 7 (L): 4.938 0.451 0.470 -1.286 -0.241 -0.221 RESID 8 (H): 4.227 0.013 -0.221 0.706 -0.476 0.498 RESID 9 (K): -1.954 0.373 0.437 -0.722 1.503 -0.259 RESID 10 (E): -2.334 -0.004 -1.500 0.662 1.334 0.380 RESID 11 (P): ----- -0.245 -0.561 0.440 0.456 ----- RESID 12 (A): -3.418 0.020 0.147 0.391 1.697 -0.831 RESID 13 (T): -5.139 0.008 0.951 -0.536 -0.517 -0.426 RESID 14 (L): -0.893 -0.115 1.284 0.951 -0.113 0.317 RESID 15 (I): 1.751 0.079 0.198 1.972 -0.404 -0.370 RESID 16 (K): -3.382 -0.200 -0.371 1.855 -1.334 -0.030 RESID 17 (A): 4.219 0.117 -1.327 0.084 -1.226 0.790 RESID 18 (I): -0.464 -0.076 -1.455 1.320 -0.247 -0.379 RESID 19 (D): 3.507 0.068 0.019 -0.388 -2.670 0.215 RESID 20 (G): -3.664 ----- -1.681 0.025 ----- -0.247 RESID 21 (D): -6.108 0.173 -0.027 -1.905 -0.744 -0.273 RESID 22 (T): -2.118 0.263 0.716 -0.979 0.508 0.213 RESID 23 (V): -3.263 -0.127 -1.262 0.274 0.609 -0.151 RESID 24 (K): 3.319 0.276 0.235 0.675 0.075 0.404 RESID 25 (L): 3.974 0.258 -0.280 0.208 0.476 0.093 RESID 26 (M): 1.874 -0.225 0.724 -0.198 -2.565 0.442 RESID 27 (Y): 0.355 0.171 -0.908 0.711 1.933 -0.478 RESID 28 (K): -0.176 -0.141 0.773 0.204 -0.618 0.145 RESID 29 (G): -1.120 ----- 0.015 0.561 ----- 0.161 RESID 30 (Q): -0.159 0.107 -0.080 0.079 1.475 -0.124 RESID 31 (P): ----- -0.062 1.622 -0.350 0.133 ----- RESID 32 (M): -0.344 -0.278 0.305 0.891 -0.340 0.237 RESID 33 (T): 0.983 -0.621 -0.912 1.621 -0.440 0.372 RESID 34 (F): -0.890 -0.393 -0.939 0.473 -1.080 0.015 RESID 35 (R): 3.588 -0.324 -1.563 -1.933 -0.874 0.472 RESID 38 (L): ----- 0.158 -1.423 -0.161 -1.981 ----- RESID 39 (V): -5.022 0.519 1.149 -1.069 0.546 -0.353 RESID 40 (D): -1.430 0.065 -1.197 0.915 -0.163 -0.288 RESID 41 (T): 0.828 0.158 ----- -1.559 0.366 -1.288 RESID 42 (P): ----- 0.358 ----- -2.149 1.353 ----- RESID 50 (G): ----- ----- 5.292 ----- ----- ----- RESID 51 (V): -2.385 0.342 1.890 -0.825 ----- 0.099 RESID 54 (Y): ----- ----- -0.341 ----- ----- ----- RESID 55 (G): 2.276 ----- 1.660 4.111 ----- 0.756 RESID 57 (E): ----- -0.129 1.357 4.800 ----- ----- RESID 58 (A): 1.660 0.029 -0.562 0.871 0.152 0.676 RESID 59 (S): -3.379 -0.487 0.571 0.564 0.044 0.330 RESID 60 (A): -0.771 -0.148 -0.347 0.574 -0.151 0.260 RESID 61 (F): 1.847 -0.199 0.850 0.659 0.534 -0.049 RESID 62 (T): 3.954 -0.195 -1.163 0.622 0.075 -0.231 RESID 63 (K): -1.595 -0.298 -1.755 0.598 0.820 -0.070 RESID 64 (K): -1.848 -0.088 -0.452 0.259 -0.237 0.045 RESID 65 (M): -0.391 -0.254 0.964 1.231 -0.436 0.077 RESID 66 (V): -6.894 0.192 -0.450 -0.601 -0.462 0.400 RESID 67 (E): 2.469 -0.162 0.415 0.269 -0.613 0.581 RESID 68 (N): -1.831 -0.078 0.277 -0.251 -0.560 -0.289 RESID 69 (A): -1.230 0.213 0.526 -0.593 -0.453 -0.309 RESID 70 (K): 4.288 0.112 0.457 0.593 -1.054 1.596 RESID 71 (K): 3.125 0.088 -0.005 -0.153 0.841 1.540 RESID 72 (I): 3.882 0.071 0.301 -1.362 -2.008 0.657 RESID 73 (E): -3.439 0.042 -0.589 -0.834 2.610 -0.357 RESID 74 (V): -0.956 -0.156 -0.327 -0.185 1.451 0.377 RESID 75 (E): -1.515 0.063 -0.227 0.501 3.827 -0.262 RESID 76 (F): -1.114 -0.176 -0.548 0.269 -0.075 0.281 RESID 77 (D): 0.146 0.375 0.834 -2.511 -0.760 0.577 RESID 78 (K): 0.515 -0.208 -0.005 0.092 0.882 1.791 RESID 79 (G): 1.867 ----- -0.488 -0.127 ----- 0.922 RESID 80 (Q): 5.044 -0.190 1.372 0.981 -0.697 0.321 RESID 81 (R): 1.765 0.135 1.063 0.236 -0.059 -0.045 RESID 82 (T): -1.429 0.460 0.857 -1.774 0.994 -0.151 RESID 83 (D): -0.297 -0.013 0.599 -1.649 -1.174 -0.234 RESID 85 (Y): 1.146 0.299 0.282 -2.516 -0.650 -0.784 RESID 86 (G): 4.694 ----- 0.118 0.584 ----- 0.235 RESID 87 (R): 0.402 -0.066 -0.080 0.158 -0.068 0.889 RESID 88 (G): -1.176 ----- -0.597 0.700 ----- 0.571 RESID 89 (L): -1.008 -0.239 -0.875 -0.968 0.647 -0.377 RESID 90 (A): -5.467 0.054 2.104 -0.110 1.170 -0.432 RESID 91 (Y): 3.757 -0.123 -0.284 -0.409 -1.476 0.223 RESID 92 (I): -1.750 0.193 -1.606 -1.803 -0.698 -1.348 RESID 93 (Y): 0.334 -0.135 -0.637 0.458 0.547 0.235 RESID 94 (A): -1.156 0.354 -1.505 -0.625 1.505 0.097 RESID 95 (D): 2.334 0.125 -0.009 1.095 -0.739 0.354 RESID 96 (G): 0.060 ----- -0.677 0.160 ----- 1.041 RESID 97 (K): -0.946 0.258 0.338 -1.268 -0.121 -0.025 RESID 98 (M): 0.415 -0.222 0.893 0.186 2.473 0.386 RESID 99 (V): -24.884 0.202 -0.556 -0.482 0.865 1.477 RESID 100 (N): -8.352 -0.221 -3.035 0.507 -3.150 1.858 RESID 101 (E): -7.737 -0.320 -2.135 0.356 0.665 -1.363 RESID 102 (A): -0.447 -0.049 -0.306 -0.065 -0.388 -0.375 RESID 103 (L): -2.369 -0.741 -0.189 -0.376 3.807 -0.562 RESID 104 (V): -2.231 -0.135 0.788 -0.810 0.307 -0.688 RESID 105 (R): 2.263 0.060 -1.903 -1.744 -2.038 0.645 RESID 106 (Q): -3.991 0.102 -0.168 -1.018 -0.763 -1.028 RESID 107 (G): 0.375 ----- -1.816 0.043 ----- 0.196 RESID 108 (L): -2.865 -0.260 -2.529 -0.918 0.316 -0.849 RESID 109 (A): -6.507 -0.112 -0.940 -0.843 3.119 -0.513 RESID 110 (K): -3.212 0.133 0.100 -1.075 -0.424 -0.506 RESID 111 (V): 1.409 0.362 0.859 -0.307 -1.601 0.272 RESID 112 (A): 1.492 -0.448 -2.604 0.392 2.639 -0.593 RESID 114 (V): -4.730 -0.421 -0.635 -0.835 -1.716 -0.521 RESID 115 (Y): -0.225 0.178 1.380 -1.684 -1.454 0.039 RESID 116 (K): -2.468 -0.502 -0.388 1.287 -0.233 0.303 RESID 117 (P): ----- 0.081 -0.417 0.983 0.583 ----- RESID 118 (N): 7.149 0.178 0.200 -1.560 -0.866 0.749 RESID 119 (N): 0.329 -0.006 1.536 -1.052 0.047 -0.183 RESID 120 (T): 5.550 -0.187 1.515 3.016 -1.958 1.797 RESID 121 (H): -2.944 0.474 -0.475 -1.094 -1.188 -0.785 RESID 122 (E): -1.303 -0.343 -1.133 1.236 0.678 -0.336 RESID 123 (Q): -1.626 -0.112 0.325 1.063 -0.320 0.401 RESID 124 (L): 0.743 0.020 0.490 0.531 0.446 -0.137 RESID 125 (L): -0.210 0.009 -0.056 0.908 -0.255 0.343 RESID 126 (R): -1.118 0.075 1.034 0.411 -1.088 0.199 RESID 127 (K): 3.164 0.034 0.907 1.091 0.252 -0.248 RESID 128 (S): 1.234 0.140 -0.584 0.710 -0.380 0.202 RESID 129 (E): 1.875 -0.087 -0.676 -0.120 1.118 0.277 RESID 130 (A): -2.071 0.012 1.331 -0.194 -0.233 0.084 RESID 131 (Q): -0.712 0.010 -0.606 0.194 -0.501 -0.100 RESID 132 (A): 0.979 -0.072 -0.071 0.407 0.005 -0.138 RESID 133 (K): -0.286 -0.044 1.780 0.411 0.048 0.213 RESID 134 (K): 4.983 -0.152 0.259 0.686 -0.129 0.103 RESID 135 (E): -0.775 -0.386 -0.654 0.991 -0.023 -0.114 RESID 136 (K): -0.448 -0.493 -0.961 0.206 -1.009 0.480 RESID 137 (L): -2.700 -0.018 0.213 -0.353 2.135 -0.705 RESID 138 (N): -0.525 -0.560 -1.303 -0.031 0.166 0.506 RESID 139 (I): 11.045 -0.556 0.859 2.943 -0.467 0.481 RESID 140 (W): 1.026 0.046 -1.911 -1.825 -0.611 -0.143 RESID 141 (S): 0.471 -0.118 -0.789 -1.861 2.085 -0.069 RESID 142 (E): 2.475 0.195 -0.107 -0.643 0.826 -0.363 RESID 143 (D): 2.580 0.069 -0.224 0.064 0.729 0.604 RESID 144 (N): -0.180 0.205 -0.521 -0.843 0.485 -0.272 RESID 145 (A): 1.556 0.492 -0.709 -1.349 1.513 0.177 RESID 146 (D): -0.223 0.390 -0.032 -2.053 1.257 -0.157 RESID 147 (S): 2.084 0.164 0.600 -0.140 1.120 -0.291 RESID 148 (G): 2.408 ----- -0.077 0.287 ----- 0.355 DATA CS_STAT_INFO N RMS: 3.782 ppm Count: 124 Average Difference: 0.250 +/- 3.789 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 140 Average Difference: 0.001 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 130 Average Difference: 0.046 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 131 Average Difference: 0.015 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 120 Average Difference: -0.094 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 124 Average Difference: -0.077 +/- 0.586 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 114.090 6.210 RESID 2 (T): HA 4.430 4.430 4.135 0.295 RESID 2 (T): C 174.400 174.400 173.956 0.444 RESID 2 (T): CA 62.100 62.100 62.402 -0.302 RESID 2 (T): CB 69.900 69.900 68.794 1.106 RESID 2 (T): H 8.320 8.320 8.303 0.017 RESID 3 (S): N 118.700 118.700 117.524 1.176 RESID 3 (S): HA 5.000 5.000 4.575 0.425 RESID 3 (S): CA 58.400 58.400 57.783 0.617 RESID 3 (S): CB 68.800 68.800 63.654 5.146 RESID 3 (S): H 8.520 8.520 8.315 0.205 RESID 4 (T): HA 4.380 4.380 4.504 -0.124 RESID 4 (T): C 174.400 174.400 174.691 -0.291 RESID 4 (T): CA 62.000 62.000 61.758 0.242 RESID 4 (T): CB 69.700 69.700 69.322 0.378 RESID 5 (K): N 124.000 124.000 126.459 -2.459 RESID 5 (K): HA 4.370 4.370 4.536 -0.166 RESID 5 (K): C 176.100 176.100 176.122 -0.022 RESID 5 (K): CA 56.500 56.500 55.836 0.665 RESID 5 (K): CB 32.900 32.900 34.051 -1.151 RESID 5 (K): H 8.320 8.320 8.498 -0.178 RESID 6 (K): N 122.500 122.500 119.241 3.259 RESID 6 (K): HA 4.400 4.400 4.702 -0.302 RESID 6 (K): C 176.200 176.200 174.967 1.233 RESID 6 (K): CA 55.900 55.900 54.873 1.027 RESID 6 (K): CB 33.600 33.600 34.175 -0.575 RESID 6 (K): H 8.220 8.220 8.345 -0.125 RESID 7 (L): N 122.200 122.200 117.035 5.165 RESID 7 (L): HA 4.550 4.550 4.474 0.076 RESID 7 (L): C 176.600 176.600 175.767 0.833 RESID 7 (L): CA 54.800 54.800 56.151 -1.351 RESID 7 (L): CB 41.500 41.500 41.303 0.197 RESID 7 (L): H 8.340 8.340 8.615 -0.275 RESID 8 (H): N 119.200 119.200 115.843 3.357 RESID 8 (H): HA 4.990 4.990 4.945 0.045 RESID 8 (H): C 173.700 173.700 173.753 -0.053 RESID 8 (H): CA 55.300 55.300 54.430 0.870 RESID 8 (H): CB 32.200 32.200 32.426 -0.226 RESID 8 (H): H 8.860 8.860 8.846 0.014 RESID 9 (K): N 124.000 124.000 123.803 0.197 RESID 9 (K): HA 4.840 4.840 4.593 0.247 RESID 9 (K): C 176.400 176.400 176.432 -0.032 RESID 9 (K): CA 55.700 55.700 56.315 -0.615 RESID 9 (K): CB 34.700 34.700 33.505 1.195 RESID 9 (K): H 8.480 8.480 8.605 -0.125 RESID 10 (E): N 123.100 123.100 124.025 -0.925 RESID 10 (E): HA 5.060 5.060 4.929 0.131 RESID 10 (E): C 173.200 173.200 174.035 -0.835 RESID 10 (E): CA 53.400 53.400 53.185 0.215 RESID 10 (E): CB 33.000 33.000 31.951 1.049 RESID 10 (E): H 9.390 9.390 8.967 0.423 RESID 11 (P): HA 4.900 4.900 5.003 -0.103 RESID 11 (P): C 175.400 175.400 175.679 -0.279 RESID 11 (P): CA 63.100 63.100 62.667 0.433 RESID 11 (P): CB 33.000 33.000 32.523 0.478 RESID 12 (A): N 119.700 119.700 123.524 -3.824 RESID 12 (A): HA 4.990 4.990 5.020 -0.030 RESID 12 (A): C 175.400 175.400 175.431 -0.031 RESID 12 (A): CA 51.600 51.600 51.148 0.452 RESID 12 (A): CB 24.600 24.600 23.303 1.296 RESID 12 (A): H 8.070 8.070 8.972 -0.902 RESID 13 (T): N 109.100 109.100 115.689 -6.589 RESID 13 (T): HA 4.700 4.700 4.694 0.006 RESID 13 (T): C 174.000 174.000 173.230 0.770 RESID 13 (T): CA 60.700 60.700 61.466 -0.766 RESID 13 (T): CB 71.600 71.600 71.843 -0.243 RESID 13 (T): H 8.090 8.090 8.159 -0.069 RESID 14 (L): N 125.200 125.200 127.276 -2.076 RESID 14 (L): HA 4.140 4.140 4.376 -0.236 RESID 14 (L): C 176.700 176.700 175.350 1.350 RESID 14 (L): CA 56.800 56.800 55.034 1.766 RESID 14 (L): CB 42.900 42.900 42.586 0.314 RESID 14 (L): H 9.150 9.150 8.856 0.294 RESID 15 (I): N 125.200 125.200 124.090 1.110 RESID 15 (I): HA 4.220 4.220 4.185 0.035 RESID 15 (I): C 175.900 175.900 175.765 0.135 RESID 15 (I): CA 64.300 64.300 61.737 2.563 RESID 15 (I): CB 38.700 38.700 39.265 -0.565 RESID 15 (I): H 8.460 8.460 8.421 0.039 RESID 16 (K): N 114.100 114.100 117.915 -3.815 RESID 16 (K): HA 4.460 4.460 4.626 -0.166 RESID 16 (K): C 174.000 174.000 174.176 -0.176 RESID 16 (K): CA 56.600 56.600 55.097 1.503 RESID 16 (K): CB 35.300 35.300 36.633 -1.333 RESID 16 (K): H 8.050 8.050 8.175 -0.125 RESID 17 (A): N 129.100 129.100 127.483 1.617 RESID 17 (A): HA 4.480 4.480 4.634 -0.154 RESID 17 (A): C 175.700 175.700 177.134 -1.434 RESID 17 (A): CA 52.300 52.300 51.534 0.766 RESID 17 (A): CB 18.200 18.200 19.030 -0.830 RESID 17 (A): H 9.470 9.470 8.640 0.830 RESID 18 (I): N 123.500 123.500 124.428 -0.928 RESID 18 (I): HA 4.110 4.110 4.184 -0.074 RESID 18 (I): C 175.100 175.100 176.637 -1.537 RESID 18 (I): CA 63.200 63.200 62.048 1.152 RESID 18 (I): CB 37.800 37.800 38.545 -0.745 RESID 18 (I): H 8.070 8.070 8.418 -0.348 RESID 19 (D): N 120.500 120.500 115.961 4.539 RESID 19 (D): HA 4.730 4.730 4.796 -0.066 RESID 19 (D): C 176.800 176.800 177.671 -0.871 RESID 19 (D): CA 53.400 53.400 53.815 -0.415 RESID 19 (D): CB 40.100 40.100 43.653 -3.553 RESID 19 (D): H 8.290 8.290 8.196 0.094 RESID 20 (G): N 103.500 103.500 107.007 -3.507 RESID 20 (G): C 173.300 173.300 175.508 -2.208 RESID 20 (G): CA 47.700 47.700 47.278 0.422 RESID 20 (G): H 8.460 8.460 8.611 -0.151 RESID 21 (D): N 111.200 111.200 120.913 -9.713 RESID 21 (D): HA 4.850 4.850 4.590 0.260 RESID 21 (D): C 175.300 175.300 176.507 -1.207 RESID 21 (D): CA 52.100 52.100 55.532 -3.432 RESID 21 (D): CB 40.600 40.600 41.521 -0.921 RESID 21 (D): H 7.640 7.640 7.708 -0.068 RESID 22 (T): N 113.200 113.200 117.684 -4.484 RESID 22 (T): HA 5.700 5.700 5.295 0.405 RESID 22 (T): C 174.000 174.000 173.928 0.072 RESID 22 (T): CA 61.000 61.000 63.189 -2.189 RESID 22 (T): CB 71.800 71.800 69.304 2.496 RESID 22 (T): H 7.610 7.610 8.009 -0.399 RESID 23 (V): N 118.000 118.000 120.657 -2.657 RESID 23 (V): HA 4.620 4.620 4.770 -0.150 RESID 23 (V): C 172.100 172.100 173.255 -1.155 RESID 23 (V): CA 60.100 60.100 59.271 0.829 RESID 23 (V): CB 36.200 36.200 35.500 0.700 RESID 23 (V): H 8.910 8.910 8.507 0.403 RESID 24 (K): N 127.000 127.000 122.368 4.632 RESID 24 (K): HA 5.440 5.440 5.187 0.253 RESID 24 (K): C 175.200 175.200 174.895 0.305 RESID 24 (K): CA 55.600 55.600 55.075 0.525 RESID 24 (K): CB 34.400 34.400 34.895 -0.495 RESID 24 (K): H 9.470 9.470 8.973 0.497 RESID 25 (L): N 127.000 127.000 122.653 4.347 RESID 25 (L): HA 5.210 5.210 4.946 0.264 RESID 25 (L): C 174.500 174.500 174.759 -0.259 RESID 25 (L): CA 53.100 53.100 53.017 0.083 RESID 25 (L): CB 45.500 45.500 45.108 0.392 RESID 25 (L): H 9.380 9.380 9.079 0.301 RESID 26 (M): N 122.000 122.000 119.594 2.406 RESID 26 (M): HA 4.880 4.880 4.759 0.121 RESID 26 (M): C 175.100 175.100 174.354 0.746 RESID 26 (M): CA 54.700 54.700 55.089 -0.389 RESID 26 (M): CB 31.400 31.400 33.570 -2.170 RESID 26 (M): H 9.530 9.530 8.932 0.598 RESID 27 (Y): N 129.600 129.600 129.474 0.126 RESID 27 (Y): HA 5.050 5.050 4.867 0.183 RESID 27 (Y): C 173.900 173.900 174.985 -1.085 RESID 27 (Y): CA 57.000 57.000 56.449 0.551 RESID 27 (Y): CB 41.700 41.700 39.373 2.327 RESID 27 (Y): H 9.040 9.040 9.154 -0.114 RESID 28 (K): N 127.600 127.600 127.428 0.172 RESID 28 (K): HA 3.590 3.590 3.713 -0.123 RESID 28 (K): C 176.900 176.900 176.092 0.808 RESID 28 (K): CA 57.100 57.100 56.889 0.211 RESID 28 (K): CB 29.700 29.700 30.312 -0.612 RESID 28 (K): H 9.310 9.310 9.138 0.172 RESID 29 (G): N 102.400 102.400 103.857 -1.457 RESID 29 (G): C 173.600 173.600 173.733 -0.133 RESID 29 (G): CA 45.600 45.600 45.111 0.489 RESID 29 (G): H 8.450 8.450 8.279 0.171 RESID 30 (Q): N 119.300 119.300 120.620 -1.320 RESID 30 (Q): HA 5.030 5.030 4.861 0.169 RESID 30 (Q): C 173.200 173.200 173.636 -0.436 RESID 30 (Q): CA 52.200 52.200 52.038 0.161 RESID 30 (Q): CB 31.200 31.200 29.138 2.062 RESID 30 (Q): H 7.820 7.820 7.870 -0.050 RESID 31 (P): HA 4.880 4.880 4.892 -0.012 RESID 31 (P): C 177.400 177.400 176.032 1.368 RESID 31 (P): CA 62.600 62.600 63.048 -0.448 RESID 31 (P): CB 31.900 31.900 31.758 0.142 RESID 32 (M): N 125.700 125.700 125.808 -0.108 RESID 32 (M): HA 4.670 4.670 4.932 -0.262 RESID 32 (M): C 174.600 174.600 174.372 0.228 RESID 32 (M): CA 55.800 55.800 54.719 1.081 RESID 32 (M): CB 37.200 37.200 37.497 -0.297 RESID 32 (M): H 9.570 9.570 9.361 0.209 RESID 33 (T): N 123.600 123.600 121.432 2.168 RESID 33 (T): HA 4.510 4.510 5.049 -0.539 RESID 33 (T): C 173.100 173.100 174.248 -1.148 RESID 33 (T): CA 64.300 64.300 63.751 0.549 RESID 33 (T): CB 68.800 68.800 69.381 -0.581 RESID 33 (T): H 8.990 8.990 8.729 0.261 RESID 34 (F): N 126.100 126.100 124.501 1.599 RESID 34 (F): HA 4.890 4.890 5.332 -0.442 RESID 34 (F): C 173.400 173.400 174.403 -1.003 RESID 34 (F): CA 57.300 57.300 56.850 0.450 RESID 34 (F): CB 41.900 41.900 43.212 -1.312 RESID 34 (F): H 9.610 9.610 9.400 0.210 RESID 35 (R): N 124.200 124.200 118.418 5.782 RESID 35 (R): HA 5.080 5.080 4.807 0.273 RESID 35 (R): C 174.600 174.600 173.930 0.670 RESID 35 (R): CA 52.100 52.100 54.987 -2.888 RESID 35 (R): CB 33.600 33.600 35.378 -1.778 RESID 35 (R): H 9.640 9.640 9.220 0.420 RESID 38 (L): HA 4.330 4.330 4.322 0.008 RESID 38 (L): C 175.200 175.200 176.482 -1.282 RESID 38 (L): CA 56.600 56.600 55.230 1.369 RESID 38 (L): CB 40.100 40.100 41.993 -1.893 RESID 39 (V): N 104.500 104.500 112.510 -8.010 RESID 39 (V): HA 5.580 5.580 5.000 0.580 RESID 39 (V): C 175.600 175.600 173.946 1.654 RESID 39 (V): CA 57.800 57.800 58.625 -0.825 RESID 39 (V): CB 36.400 36.400 35.219 1.181 RESID 39 (V): H 6.920 6.920 7.091 -0.171 RESID 40 (D): N 121.500 121.500 123.221 -1.721 RESID 40 (D): HA 5.260 5.260 5.059 0.201 RESID 40 (D): C 174.600 174.600 175.223 -0.623 RESID 40 (D): CA 54.100 54.100 52.907 1.193 RESID 40 (D): CB 44.100 44.100 44.295 -0.195 RESID 40 (D): H 8.880 8.880 9.023 -0.143 RESID 41 (T): N 118.700 118.700 115.951 2.749 RESID 41 (T): HA 5.020 5.020 4.762 0.258 RESID 41 (T): CA 58.300 58.300 58.467 -0.167 RESID 41 (T): CB 68.900 68.900 68.927 -0.027 RESID 41 (T): H 8.520 8.520 8.351 0.169 RESID 42 (P): HA 4.440 4.440 4.491 -0.051 RESID 42 (P): CA 62.200 62.200 62.688 -0.488 RESID 42 (P): CB 32.300 32.300 30.294 2.006 RESID 50 (G): C 179.800 179.800 173.692 6.108 RESID 51 (V): N 119.200 119.200 119.746 -0.546 RESID 51 (V): HA 4.160 4.160 4.446 -0.286 RESID 51 (V): C 178.600 178.600 174.024 4.576 RESID 51 (V): CA 63.500 63.500 61.380 2.119 RESID 51 (V): H 7.820 7.820 7.478 0.342 RESID 54 (Y): C 176.300 176.300 175.187 1.113 RESID 55 (G): N 108.900 108.900 113.136 -4.236 RESID 55 (G): C 174.300 174.300 172.516 1.784 RESID 55 (G): CA 48.400 48.400 44.219 4.181 RESID 55 (G): H 8.810 8.810 8.572 0.238 RESID 57 (E): HA 4.010 4.010 4.414 -0.404 RESID 57 (E): C 179.500 179.500 177.169 2.331 RESID 57 (E): CA 61.700 61.700 53.856 7.844 RESID 58 (A): N 125.000 125.000 121.523 3.477 RESID 58 (A): HA 4.170 4.170 3.975 0.195 RESID 58 (A): C 178.700 178.700 179.553 -0.853 RESID 58 (A): CA 55.800 55.800 55.723 0.077 RESID 58 (A): CB 18.200 18.200 18.365 -0.165 RESID 58 (A): H 8.940 8.940 8.825 0.115 RESID 59 (S): N 111.900 111.900 115.046 -3.146 RESID 59 (S): HA 3.740 3.740 4.327 -0.587 RESID 59 (S): C 177.100 177.100 176.604 0.496 RESID 59 (S): CA 62.000 62.000 61.095 0.905 RESID 59 (S): CB 62.900 62.900 62.931 -0.031 RESID 59 (S): H 8.340 8.340 8.517 -0.177 RESID 60 (A): N 122.900 122.900 123.618 -0.718 RESID 60 (A): HA 4.070 4.070 4.166 -0.096 RESID 60 (A): C 179.100 179.100 179.586 -0.486 RESID 60 (A): CA 55.100 55.100 54.839 0.261 RESID 60 (A): CB 18.200 18.200 18.122 0.079 RESID 60 (A): H 8.440 8.440 8.919 -0.479 RESID 61 (F): N 121.700 121.700 119.429 2.271 RESID 61 (F): HA 4.050 4.050 4.212 -0.162 RESID 61 (F): C 178.100 178.100 177.307 0.793 RESID 61 (F): CA 61.800 61.800 61.886 -0.086 RESID 61 (F): CB 39.800 39.800 39.562 0.237 RESID 61 (F): H 8.190 8.190 8.377 -0.187 RESID 62 (T): N 120.200 120.200 117.030 3.170 RESID 62 (T): HA 3.560 3.560 3.792 -0.232 RESID 62 (T): C 175.300 175.300 176.300 -1.000 RESID 62 (T): CA 67.600 67.600 67.375 0.225 RESID 62 (T): CB 68.400 68.400 68.696 -0.296 RESID 62 (T): H 8.540 8.540 8.764 -0.224 RESID 63 (K): N 120.000 120.000 121.338 -1.338 RESID 63 (K): HA 3.560 3.560 3.887 -0.327 RESID 63 (K): C 176.800 176.800 178.202 -1.402 RESID 63 (K): CA 60.400 60.400 59.818 0.583 RESID 63 (K): CB 33.300 33.300 32.423 0.877 RESID 63 (K): H 7.910 7.910 8.272 -0.362 RESID 64 (K): N 117.200 117.200 119.443 -2.243 RESID 64 (K): HA 3.940 3.940 3.939 0.001 RESID 64 (K): C 178.700 178.700 179.217 -0.517 RESID 64 (K): CA 59.200 59.200 59.302 -0.102 RESID 64 (K): CB 31.900 31.900 32.108 -0.207 RESID 64 (K): H 8.000 8.000 7.813 0.187 RESID 65 (M): N 116.200 116.200 117.067 -0.867 RESID 65 (M): HA 3.890 3.890 4.082 -0.192 RESID 65 (M): C 179.200 179.200 178.858 0.342 RESID 65 (M): CA 59.800 59.800 57.765 2.035 RESID 65 (M): CB 32.200 32.200 32.068 0.132 RESID 65 (M): H 7.680 7.680 7.697 -0.017 RESID 66 (V): N 107.700 107.700 115.634 -7.934 RESID 66 (V): HA 4.150 4.150 3.812 0.338 RESID 66 (V): C 177.500 177.500 178.036 -0.536 RESID 66 (V): CA 64.300 64.300 65.847 -1.547 RESID 66 (V): CB 31.100 31.100 31.148 -0.048 RESID 66 (V): H 8.220 8.220 8.176 0.044 RESID 67 (E): N 121.000 121.000 118.199 2.801 RESID 67 (E): HA 3.960 3.960 4.098 -0.138 RESID 67 (E): C 178.000 178.000 177.642 0.358 RESID 67 (E): CA 59.200 59.200 58.849 0.351 RESID 67 (E): CB 29.100 29.100 29.702 -0.602 RESID 67 (E): H 8.750 8.750 8.336 0.414 RESID 68 (N): N 113.400 113.400 115.473 -2.073 RESID 68 (N): HA 4.660 4.660 4.741 -0.081 RESID 68 (N): C 174.600 174.600 174.809 -0.209 RESID 68 (N): CA 53.400 53.400 53.313 0.087 RESID 68 (N): CB 38.900 38.900 39.140 -0.240 RESID 68 (N): H 7.400 7.400 7.644 -0.244 RESID 69 (A): N 121.100 121.100 123.265 -2.165 RESID 69 (A): HA 4.490 4.490 4.199 0.291 RESID 69 (A): C 177.800 177.800 177.149 0.651 RESID 69 (A): CA 51.400 51.400 51.958 -0.557 RESID 69 (A): CB 19.200 19.200 19.540 -0.340 RESID 69 (A): H 6.680 6.680 7.322 -0.641 RESID 70 (K): N 125.700 125.700 121.309 4.391 RESID 70 (K): HA 4.370 4.370 4.157 0.213 RESID 70 (K): C 177.800 177.800 176.941 0.859 RESID 70 (K): CA 57.800 57.800 57.504 0.296 RESID 70 (K): CB 32.000 32.000 32.729 -0.729 RESID 70 (K): H 10.130 10.130 8.639 1.491 RESID 71 (K): N 121.300 121.300 117.498 3.802 RESID 71 (K): HA 4.660 4.660 4.600 0.060 RESID 71 (K): C 174.600 174.600 174.649 -0.049 RESID 71 (K): CA 55.500 55.500 55.438 0.062 RESID 71 (K): CB 35.400 35.400 34.245 1.155 RESID 71 (K): H 8.920 8.920 7.480 1.440 RESID 72 (I): N 128.900 128.900 126.234 2.666 RESID 72 (I): HA 5.240 5.240 4.881 0.359 RESID 72 (I): C 175.300 175.300 175.063 0.237 RESID 72 (I): CA 58.700 58.700 60.434 -1.734 RESID 72 (I): CB 38.100 38.100 39.522 -1.422 RESID 72 (I): H 8.960 8.960 8.291 0.669 RESID 73 (E): N 123.100 123.100 126.567 -3.467 RESID 73 (E): HA 5.240 5.240 5.331 -0.091 RESID 73 (E): C 174.900 174.900 175.537 -0.637 RESID 73 (E): CA 53.600 53.600 54.356 -0.756 RESID 73 (E): CB 36.200 36.200 33.164 3.035 RESID 73 (E): H 8.810 8.810 9.172 -0.362 RESID 74 (V): N 117.300 117.300 118.998 -1.698 RESID 74 (V): HA 4.550 4.550 4.797 -0.247 RESID 74 (V): C 174.000 174.000 174.226 -0.226 RESID 74 (V): CA 59.500 59.500 59.428 0.072 RESID 74 (V): CB 34.200 34.200 32.526 1.675 RESID 74 (V): H 9.510 9.510 9.103 0.407 RESID 75 (E): N 126.900 126.900 128.674 -1.774 RESID 75 (E): HA 5.160 5.160 5.020 0.140 RESID 75 (E): C 175.600 175.600 175.570 0.030 RESID 75 (E): CA 54.500 54.500 53.794 0.706 RESID 75 (E): CB 35.900 35.900 32.135 3.765 RESID 75 (E): H 8.860 8.860 9.096 -0.236 RESID 76 (F): N 126.400 126.400 127.772 -1.372 RESID 76 (F): HA 4.740 4.740 5.039 -0.299 RESID 76 (F): C 175.600 175.600 176.243 -0.643 RESID 76 (F): CA 59.500 59.500 58.877 0.623 RESID 76 (F): CB 39.700 39.700 39.490 0.210 RESID 76 (F): H 8.770 8.770 8.766 0.004 RESID 77 (D): N 123.000 123.000 123.875 -0.875 RESID 77 (D): HA 5.310 5.310 4.941 0.369 RESID 77 (D): C 177.600 177.600 177.638 -0.038 RESID 77 (D): CA 51.800 51.800 54.563 -2.763 RESID 77 (D): CB 42.900 42.900 43.088 -0.188 RESID 77 (D): H 9.310 9.310 8.565 0.745 RESID 78 (K): N 119.100 119.100 118.943 0.157 RESID 78 (K): HA 4.240 4.240 4.466 -0.226 RESID 78 (K): C 177.100 177.100 176.184 0.916 RESID 78 (K): CA 57.700 57.700 57.317 0.383 RESID 78 (K): CB 33.400 33.400 32.272 1.128 RESID 78 (K): H 10.360 10.360 8.612 1.748 RESID 79 (G): N 111.100 111.100 109.239 1.861 RESID 79 (G): C 173.600 173.600 174.248 -0.648 RESID 79 (G): CA 44.500 44.500 44.360 0.140 RESID 79 (G): H 8.680 8.680 7.885 0.795 RESID 80 (Q): N 124.800 124.800 119.168 5.632 RESID 80 (Q): HA 4.140 4.140 4.531 -0.391 RESID 80 (Q): C 176.900 176.900 175.172 1.728 RESID 80 (Q): CA 57.200 57.200 56.026 1.174 RESID 80 (Q): CB 29.200 29.200 30.878 -1.678 RESID 80 (Q): H 8.800 8.800 8.848 -0.048 RESID 81 (R): N 120.700 120.700 117.577 3.123 RESID 81 (R): HA 4.620 4.620 4.476 0.144 RESID 81 (R): C 176.200 176.200 175.167 1.033 RESID 81 (R): CA 57.500 57.500 57.093 0.407 RESID 81 (R): CB 32.000 32.000 32.141 -0.141 RESID 81 (R): H 8.640 8.640 8.537 0.103 RESID 82 (T): N 107.900 107.900 109.914 -2.014 RESID 82 (T): HA 5.540 5.540 4.797 0.743 RESID 82 (T): C 174.600 174.600 173.573 1.027 RESID 82 (T): CA 58.400 58.400 60.039 -1.639 RESID 82 (T): CB 72.500 72.500 72.066 0.434 RESID 82 (T): H 7.300 7.300 7.357 -0.057 RESID 83 (D): N 121.300 121.300 122.454 -1.154 RESID 83 (D): HA 4.660 4.660 4.606 0.054 RESID 83 (D): C 179.000 179.000 177.838 1.162 RESID 83 (D): CA 51.700 51.700 53.977 -2.277 RESID 83 (D): CB 42.100 42.100 42.868 -0.768 RESID 83 (D): H 8.590 8.590 8.955 -0.365 RESID 85 (Y): N 119.300 119.300 117.809 1.491 RESID 85 (Y): HA 4.600 4.600 4.480 0.120 RESID 85 (Y): C 176.100 176.100 175.993 0.107 RESID 85 (Y): CA 57.100 57.100 57.791 -0.691 RESID 85 (Y): CB 37.900 37.900 38.315 -0.415 RESID 85 (Y): H 7.650 7.650 8.245 -0.595 RESID 86 (G): N 108.500 108.500 107.873 0.627 RESID 86 (G): C 174.400 174.400 173.919 0.481 RESID 86 (G): CA 45.400 45.400 45.136 0.264 RESID 86 (G): H 8.120 8.120 7.894 0.226 RESID 87 (R): N 121.600 121.600 119.861 1.739 RESID 87 (R): HA 4.430 4.430 4.785 -0.355 RESID 87 (R): C 177.000 177.000 176.349 0.651 RESID 87 (R): CA 55.300 55.300 54.348 0.952 RESID 87 (R): CB 30.000 30.000 31.589 -1.589 RESID 87 (R): H 8.600 8.600 7.294 1.306 RESID 88 (G): N 108.000 108.000 111.445 -3.445 RESID 88 (G): C 171.800 171.800 172.729 -0.929 RESID 88 (G): CA 44.800 44.800 44.666 0.134 RESID 88 (G): H 8.780 8.780 8.506 0.274 RESID 89 (L): N 125.100 125.100 127.375 -2.275 RESID 89 (L): HA 5.190 5.190 5.431 -0.241 RESID 89 (L): C 174.800 174.800 175.659 -0.859 RESID 89 (L): CA 52.800 52.800 53.819 -1.019 RESID 89 (L): CB 42.900 42.900 41.242 1.658 RESID 89 (L): H 8.220 8.220 8.803 -0.583 RESID 90 (A): N 119.900 119.900 124.661 -4.761 RESID 90 (A): HA 4.790 4.790 4.760 0.030 RESID 90 (A): C 177.000 177.000 175.656 1.344 RESID 90 (A): CA 50.800 50.800 50.382 0.418 RESID 90 (A): CB 23.700 23.700 22.480 1.220 RESID 90 (A): H 7.400 7.400 7.770 -0.370 RESID 91 (Y): N 122.400 122.400 119.667 2.733 RESID 91 (Y): HA 4.650 4.650 4.424 0.226 RESID 91 (Y): C 174.600 174.600 175.059 -0.459 RESID 91 (Y): CA 57.200 57.200 57.724 -0.524 RESID 91 (Y): CB 37.600 37.600 39.199 -1.599 RESID 91 (Y): H 9.000 9.000 9.009 -0.009 RESID 92 (I): N 122.200 122.200 124.314 -2.114 RESID 92 (I): HA 4.950 4.950 4.649 0.301 RESID 92 (I): C 173.700 173.700 175.174 -1.474 RESID 92 (I): CA 58.700 58.700 60.684 -1.984 RESID 92 (I): CB 38.900 38.900 38.920 -0.020 RESID 92 (I): H 7.830 7.830 8.770 -0.940 RESID 93 (Y): N 126.200 126.200 127.176 -0.976 RESID 93 (Y): HA 5.080 5.080 4.991 0.089 RESID 93 (Y): C 173.900 173.900 174.483 -0.583 RESID 93 (Y): CA 56.500 56.500 56.027 0.473 RESID 93 (Y): CB 41.500 41.500 40.848 0.652 RESID 93 (Y): H 9.540 9.540 9.382 0.158 RESID 94 (A): N 125.700 125.700 126.031 -0.331 RESID 94 (A): HA 4.960 4.960 4.517 0.443 RESID 94 (A): C 175.700 175.700 177.028 -1.328 RESID 94 (A): CA 49.700 49.700 50.682 -0.982 RESID 94 (A): CB 20.900 20.900 19.192 1.708 RESID 94 (A): H 9.230 9.230 9.149 0.081 RESID 95 (D): N 127.600 127.600 124.615 2.985 RESID 95 (D): HA 4.430 4.430 4.370 0.060 RESID 95 (D): C 176.100 176.100 176.056 0.044 RESID 95 (D): CA 56.500 56.500 55.784 0.716 RESID 95 (D): CB 39.500 39.500 39.951 -0.451 RESID 95 (D): H 9.720 9.720 8.869 0.851 RESID 96 (G): N 103.000 103.000 102.062 0.938 RESID 96 (G): C 173.800 173.800 174.599 -0.799 RESID 96 (G): CA 45.400 45.400 45.285 0.115 RESID 96 (G): H 9.420 9.420 8.201 1.219 RESID 97 (K): N 121.400 121.400 123.610 -2.210 RESID 97 (K): HA 4.670 4.670 4.748 -0.078 RESID 97 (K): C 176.000 176.000 176.067 -0.067 RESID 97 (K): CA 54.200 54.200 54.572 -0.372 RESID 97 (K): CB 33.100 33.100 33.225 -0.125 RESID 97 (K): H 7.870 7.870 7.974 -0.104 RESID 98 (M): N 127.000 127.000 125.307 1.693 RESID 98 (M): HA 3.780 3.780 4.145 -0.365 RESID 98 (M): C 177.700 177.700 176.715 0.985 RESID 98 (M): CA 56.100 56.100 54.551 1.549 RESID 98 (M): CB 34.700 34.700 30.186 4.514 RESID 98 (M): H 9.280 9.280 9.090 0.190 RESID 99 (V): N 103.700 103.700 126.031 -22.331 RESID 99 (V): HA 3.730 3.730 3.625 0.105 RESID 99 (V): C 177.200 177.200 177.444 -0.244 RESID 99 (V): CA 66.100 66.100 67.103 -1.003 RESID 99 (V): CB 32.400 32.400 30.937 1.463 RESID 99 (V): H 10.190 10.190 8.233 1.957 RESID 100 (N): N 108.600 108.600 116.643 -8.043 RESID 100 (N): HA 4.080 4.080 4.313 -0.233 RESID 100 (N): C 174.200 174.200 176.761 -2.561 RESID 100 (N): CA 57.200 57.200 56.408 0.792 RESID 100 (N): CB 34.700 34.700 37.707 -3.007 RESID 100 (N): H 9.670 9.670 7.924 1.746 RESID 101 (E): N 112.800 112.800 121.696 -8.896 RESID 101 (E): HA 3.660 3.660 3.894 -0.234 RESID 101 (E): C 176.100 176.100 178.171 -2.071 RESID 101 (E): CA 59.800 59.800 59.370 0.430 RESID 101 (E): CB 30.200 30.200 29.538 0.662 RESID 101 (E): H 6.150 6.150 7.537 -1.387 RESID 102 (A): N 122.600 122.600 122.573 0.027 RESID 102 (A): HA 4.070 4.070 4.088 -0.018 RESID 102 (A): C 179.800 179.800 180.099 -0.299 RESID 102 (A): CA 55.300 55.300 55.205 0.095 RESID 102 (A): CB 17.900 17.900 18.334 -0.434 RESID 102 (A): H 7.810 7.810 7.621 0.189 RESID 103 (L): N 116.100 116.100 118.893 -2.793 RESID 103 (L): HA 3.280 3.280 3.663 -0.383 RESID 103 (L): C 178.900 178.900 178.977 -0.077 RESID 103 (L): CA 57.800 57.800 58.016 -0.216 RESID 103 (L): CB 45.500 45.500 41.650 3.850 RESID 103 (L): H 8.070 8.070 8.467 -0.397 RESID 104 (V): N 116.600 116.600 118.614 -2.014 RESID 104 (V): HA 3.870 3.870 4.013 -0.143 RESID 104 (V): C 180.300 180.300 179.514 0.786 RESID 104 (V): CA 65.000 65.000 65.656 -0.656 RESID 104 (V): CB 32.000 32.000 31.688 0.312 RESID 104 (V): H 6.890 6.890 7.826 -0.936 RESID 105 (R): N 122.400 122.400 120.356 2.044 RESID 105 (R): HA 4.130 4.130 4.307 -0.177 RESID 105 (R): C 176.000 176.000 177.817 -1.817 RESID 105 (R): CA 57.000 57.000 58.281 -1.281 RESID 105 (R): CB 28.300 28.300 29.974 -1.674 RESID 105 (R): H 9.140 9.140 8.615 0.525 RESID 106 (Q): N 112.000 112.000 115.937 -3.937 RESID 106 (Q): HA 4.320 4.320 4.234 0.086 RESID 106 (Q): C 175.600 175.600 175.432 0.168 RESID 106 (Q): CA 53.800 53.800 54.722 -0.922 RESID 106 (Q): CB 28.300 28.300 28.983 -0.683 RESID 106 (Q): H 7.120 7.120 7.958 -0.838 RESID 107 (G): N 107.100 107.100 106.680 0.420 RESID 107 (G): C 172.400 172.400 174.041 -1.641 RESID 107 (G): CA 46.300 46.300 46.150 0.150 RESID 107 (G): H 8.080 8.080 7.694 0.386 RESID 108 (L): N 115.100 115.100 117.918 -2.818 RESID 108 (L): HA 4.300 4.300 4.519 -0.219 RESID 108 (L): C 172.500 172.500 175.128 -2.628 RESID 108 (L): CA 53.300 53.300 54.278 -0.978 RESID 108 (L): CB 43.500 43.500 43.423 0.077 RESID 108 (L): H 7.810 7.810 8.691 -0.881 RESID 109 (A): N 112.900 112.900 119.346 -6.446 RESID 109 (A): HA 4.500 4.500 4.559 -0.059 RESID 109 (A): C 174.800 174.800 175.683 -0.883 RESID 109 (A): CA 49.900 49.900 50.710 -0.810 RESID 109 (A): CB 24.900 24.900 21.803 3.097 RESID 109 (A): H 6.950 6.950 7.435 -0.485 RESID 110 (K): N 117.700 117.700 119.378 -1.678 RESID 110 (K): HA 5.120 5.120 5.033 0.087 RESID 110 (K): C 175.800 175.800 175.388 0.412 RESID 110 (K): CA 53.800 53.800 54.783 -0.983 RESID 110 (K): CB 35.300 35.300 36.213 -0.913 RESID 110 (K): H 7.890 7.890 8.811 -0.921 RESID 111 (V): N 123.100 123.100 120.631 2.469 RESID 111 (V): HA 4.630 4.630 4.399 0.231 RESID 111 (V): C 176.500 176.500 174.839 1.661 RESID 111 (V): CA 63.100 63.100 61.886 1.214 RESID 111 (V): CB 30.600 30.600 33.182 -2.582 RESID 111 (V): H 9.180 9.180 9.286 -0.106 RESID 112 (A): N 131.500 131.500 130.100 1.400 RESID 112 (A): HA 4.150 4.150 4.602 -0.452 RESID 112 (A): C 173.300 173.300 175.852 -2.552 RESID 112 (A): CA 51.300 51.300 50.776 0.524 RESID 112 (A): CB 23.900 23.900 21.019 2.881 RESID 112 (A): H 8.000 8.000 8.378 -0.378 RESID 114 (V): N 123.100 123.100 126.399 -3.299 RESID 114 (V): HA 3.550 3.550 3.945 -0.395 RESID 114 (V): C 174.600 174.600 175.572 -0.972 RESID 114 (V): CA 62.000 62.000 62.824 -0.824 RESID 114 (V): CB 30.300 30.300 30.438 -0.138 RESID 114 (V): H 7.480 7.480 8.448 -0.968 RESID 115 (Y): N 130.100 130.100 130.342 -0.242 RESID 115 (Y): HA 4.940 4.940 4.704 0.236 RESID 115 (Y): C 175.700 175.700 174.345 1.355 RESID 115 (Y): CA 54.900 54.900 56.472 -1.572 RESID 115 (Y): CB 38.200 38.200 39.275 -1.075 RESID 115 (Y): H 8.970 8.970 8.098 0.872 RESID 116 (K): N 125.400 125.400 128.447 -3.047 RESID 116 (K): HA 3.940 3.940 4.354 -0.414 RESID 116 (K): C 175.100 175.100 175.433 -0.333 RESID 116 (K): CA 56.400 56.400 55.172 1.228 RESID 116 (K): CB 31.600 31.600 31.926 -0.326 RESID 116 (K): H 8.770 8.770 8.359 0.411 RESID 117 (P): HA 4.620 4.620 4.513 0.107 RESID 117 (P): C 175.600 175.600 176.111 -0.511 RESID 117 (P): CA 64.100 64.100 63.128 0.972 RESID 117 (P): CB 32.600 32.600 32.054 0.546 RESID 118 (N): N 128.800 128.800 119.221 9.579 RESID 118 (N): HA 5.310 5.310 4.982 0.328 RESID 118 (N): C 174.500 174.500 173.938 0.562 RESID 118 (N): CA 51.600 51.600 53.670 -2.070 RESID 118 (N): CB 36.200 36.200 37.341 -1.141 RESID 118 (N): H 8.710 8.710 7.938 0.772 RESID 119 (N): N 117.600 117.600 116.457 1.143 RESID 119 (N): HA 5.020 5.020 5.009 0.011 RESID 119 (N): C 177.500 177.500 176.187 1.313 RESID 119 (N): CA 51.900 51.900 53.152 -1.252 RESID 119 (N): CB 39.100 39.100 39.970 -0.870 RESID 119 (N): H 8.120 8.120 8.408 -0.288 RESID 120 (T): N 124.400 124.400 118.433 5.967 RESID 120 (T): HA 3.850 3.850 4.127 -0.277 RESID 120 (T): C 176.400 176.400 175.287 1.113 RESID 120 (T): CA 69.100 69.100 65.993 3.107 RESID 120 (T): CB 66.800 66.800 68.821 -2.021 RESID 120 (T): H 10.730 10.730 9.153 1.577 RESID 121 (H): N 113.400 113.400 117.176 -3.776 RESID 121 (H): HA 5.420 5.420 4.872 0.548 RESID 121 (H): C 174.800 174.800 175.340 -0.540 RESID 121 (H): CA 53.900 53.900 55.452 -1.552 RESID 121 (H): CB 29.400 29.400 30.146 -0.746 RESID 121 (H): H 6.860 6.860 7.774 -0.914 RESID 122 (E): N 120.200 120.200 121.166 -0.966 RESID 122 (E): HA 3.700 3.700 4.072 -0.372 RESID 122 (E): C 177.200 177.200 178.113 -0.913 RESID 122 (E): CA 61.200 61.200 59.876 1.324 RESID 122 (E): CB 29.900 29.900 28.593 1.307 RESID 122 (E): H 7.540 7.540 7.857 -0.317 RESID 123 (Q): N 117.200 117.200 119.743 -2.543 RESID 123 (Q): HA 3.970 3.970 4.028 -0.058 RESID 123 (Q): C 178.600 178.600 178.173 0.427 RESID 123 (Q): CA 59.500 59.500 58.800 0.700 RESID 123 (Q): CB 27.100 27.100 27.768 -0.668 RESID 123 (Q): H 8.920 8.920 8.368 0.552 RESID 124 (L): N 122.000 122.000 120.930 1.070 RESID 124 (L): HA 4.090 4.090 4.045 0.045 RESID 124 (L): C 179.100 179.100 178.629 0.471 RESID 124 (L): CA 58.600 58.600 57.858 0.742 RESID 124 (L): CB 42.000 42.000 40.941 1.059 RESID 124 (L): H 7.940 7.940 8.053 -0.113 RESID 125 (L): N 118.900 118.900 118.711 0.189 RESID 125 (L): HA 4.000 4.000 3.971 0.029 RESID 125 (L): C 179.200 179.200 179.242 -0.042 RESID 125 (L): CA 58.900 58.900 58.089 0.811 RESID 125 (L): CB 41.100 41.100 41.507 -0.407 RESID 125 (L): H 8.030 8.030 7.913 0.117 RESID 126 (R): N 118.800 118.800 118.976 -0.176 RESID 126 (R): HA 4.030 4.030 3.904 0.126 RESID 126 (R): C 179.700 179.700 178.736 0.964 RESID 126 (R): CA 60.600 60.600 60.141 0.459 RESID 126 (R): CB 29.100 29.100 30.277 -1.177 RESID 126 (R): H 9.010 9.010 8.633 0.377 RESID 127 (K): N 122.700 122.700 119.384 3.316 RESID 127 (K): HA 4.150 4.150 4.123 0.027 RESID 127 (K): C 179.800 179.800 178.930 0.870 RESID 127 (K): CA 60.100 60.100 58.929 1.171 RESID 127 (K): CB 31.700 31.700 31.460 0.240 RESID 127 (K): H 8.160 8.160 8.210 -0.050 RESID 128 (S): N 118.300 118.300 116.874 1.426 RESID 128 (S): HA 4.320 4.320 4.202 0.118 RESID 128 (S): C 175.500 175.500 176.023 -0.523 RESID 128 (S): CA 63.600 63.600 62.742 0.858 RESID 128 (S): CB 62.600 62.600 62.980 -0.380 RESID 128 (S): H 7.830 7.830 7.621 0.209 RESID 129 (E): N 125.200 125.200 123.325 1.875 RESID 129 (E): HA 3.900 3.900 4.067 -0.167 RESID 129 (E): C 177.400 177.400 178.109 -0.709 RESID 129 (E): CA 59.200 59.200 59.224 -0.023 RESID 129 (E): CB 30.900 30.900 29.819 1.081 RESID 129 (E): H 8.580 8.580 8.078 0.502 RESID 130 (A): N 119.500 119.500 121.606 -2.106 RESID 130 (A): HA 3.850 3.850 3.835 0.015 RESID 130 (A): C 181.000 181.000 179.823 1.177 RESID 130 (A): CA 55.000 55.000 55.177 -0.177 RESID 130 (A): CB 17.600 17.600 17.927 -0.327 RESID 130 (A): H 7.950 7.950 7.628 0.322 RESID 131 (Q): N 118.600 118.600 118.332 0.268 RESID 131 (Q): HA 3.990 3.990 3.909 0.081 RESID 131 (Q): C 177.200 177.200 178.442 -1.242 RESID 131 (Q): CA 58.800 58.800 58.808 -0.008 RESID 131 (Q): CB 28.000 28.000 28.675 -0.675 RESID 131 (Q): H 7.520 7.520 7.742 -0.222 RESID 132 (A): N 123.100 123.100 122.237 0.863 RESID 132 (A): HA 3.930 3.930 4.099 -0.169 RESID 132 (A): C 179.500 179.500 179.170 0.330 RESID 132 (A): CA 55.600 55.600 55.011 0.588 RESID 132 (A): CB 18.400 18.400 18.642 -0.242 RESID 132 (A): H 8.000 8.000 7.849 0.151 RESID 133 (K): N 117.200 117.200 118.515 -1.315 RESID 133 (K): HA 3.450 3.450 3.447 0.003 RESID 133 (K): C 180.800 180.800 179.515 1.285 RESID 133 (K): CA 59.500 59.500 59.331 0.168 RESID 133 (K): CB 32.200 32.200 32.013 0.187 RESID 133 (K): H 8.170 8.170 8.000 0.170 RESID 134 (K): N 122.600 122.600 119.068 3.532 RESID 134 (K): HA 3.960 3.960 4.071 -0.111 RESID 134 (K): C 178.700 178.700 178.213 0.487 RESID 134 (K): CA 59.200 59.200 58.748 0.452 RESID 134 (K): CB 32.200 32.200 32.031 0.169 RESID 134 (K): H 7.830 7.830 8.047 -0.217 RESID 135 (E): N 116.500 116.500 117.041 -0.541 RESID 135 (E): HA 4.030 4.030 4.464 -0.434 RESID 135 (E): C 174.500 174.500 174.961 -0.461 RESID 135 (E): CA 56.700 56.700 55.688 1.012 RESID 135 (E): CB 29.700 29.700 29.699 0.001 RESID 135 (E): H 7.680 7.680 7.575 0.105 RESID 136 (K): N 116.800 116.800 117.534 -0.734 RESID 136 (K): HA 3.540 3.540 3.978 -0.438 RESID 136 (K): C 175.000 175.000 176.143 -1.143 RESID 136 (K): CA 56.800 56.800 56.923 -0.123 RESID 136 (K): CB 28.800 28.800 30.056 -1.256 RESID 136 (K): H 7.820 7.820 7.647 0.173 RESID 137 (L): N 117.000 117.000 117.355 -0.355 RESID 137 (L): HA 4.190 4.190 4.255 -0.065 RESID 137 (L): C 178.500 178.500 178.327 0.173 RESID 137 (L): CA 55.000 55.000 54.661 0.339 RESID 137 (L): CB 44.000 44.000 42.586 1.414 RESID 137 (L): H 7.650 7.650 8.070 -0.420 RESID 138 (N): N 118.700 118.700 119.165 -0.465 RESID 138 (N): HA 3.730 3.730 4.303 -0.573 RESID 138 (N): C 176.300 176.300 177.608 -1.308 RESID 138 (N): CA 56.600 56.600 56.694 -0.094 RESID 138 (N): CB 38.700 38.700 38.487 0.213 RESID 138 (N): H 9.050 9.050 8.491 0.559 RESID 139 (I): N 123.800 123.800 113.263 10.537 RESID 139 (I): HA 3.380 3.380 3.935 -0.555 RESID 139 (I): C 176.700 176.700 176.263 0.437 RESID 139 (I): CA 65.700 65.700 62.725 2.975 RESID 139 (I): CB 37.000 37.000 37.595 -0.595 RESID 139 (I): H 8.350 8.350 7.890 0.460 RESID 140 (W): N 119.700 119.700 119.639 0.061 RESID 140 (W): HA 4.940 4.940 4.705 0.235 RESID 140 (W): C 176.200 176.200 176.238 -0.038 RESID 140 (W): CA 54.900 54.900 56.375 -1.475 RESID 140 (W): CB 30.000 30.000 30.069 -0.069 RESID 140 (W): H 7.850 7.850 7.630 0.220 RESID 141 (S): N 116.100 116.100 115.788 0.312 RESID 141 (S): HA 4.220 4.220 4.681 -0.461 RESID 141 (S): C 175.200 175.200 175.141 0.059 RESID 141 (S): CA 59.800 59.800 57.314 2.486 RESID 141 (S): CB 64.600 64.600 64.115 0.485 RESID 141 (S): H 8.080 8.080 7.804 0.276 RESID 142 (E): N 121.200 121.200 124.408 -3.208 RESID 142 (E): HA 4.430 4.430 4.336 0.094 RESID 142 (E): C 176.200 176.200 176.453 -0.253 RESID 142 (E): CA 56.100 56.100 57.095 -0.995 RESID 142 (E): CB 30.500 30.500 29.597 0.903 RESID 142 (E): H 8.020 8.020 8.688 -0.668 RESID 143 (D): N 121.400 121.400 120.571 0.829 RESID 143 (D): HA 4.620 4.620 4.809 -0.189 RESID 143 (D): C 176.100 176.100 176.136 -0.036 RESID 143 (D): CA 54.800 54.800 52.480 2.320 RESID 143 (D): CB 41.200 41.200 43.626 -2.426 RESID 143 (D): H 8.370 8.370 7.634 0.736 RESID 144 (N): N 119.300 119.300 117.532 1.768 RESID 144 (N): HA 4.760 4.760 4.640 0.120 RESID 144 (N): C 175.200 175.200 174.352 0.848 RESID 144 (N): CA 53.200 53.200 53.808 -0.608 RESID 144 (N): CB 39.000 39.000 39.330 -0.330 RESID 144 (N): H 8.400 8.400 8.584 -0.184 RESID 145 (A): N 124.300 124.300 121.436 2.864 RESID 145 (A): HA 4.310 4.310 4.566 -0.256 RESID 145 (A): C 177.700 177.700 174.920 2.780 RESID 145 (A): CA 53.300 53.300 51.945 1.355 RESID 145 (A): CB 19.200 19.200 20.701 -1.501 RESID 145 (A): H 8.240 8.240 8.498 -0.258 RESID 146 (D): N 119.200 119.200 122.818 -3.618 RESID 146 (D): HA 4.670 4.670 4.562 0.108 RESID 146 (D): C 176.400 176.400 175.658 0.742 RESID 146 (D): CA 54.400 54.400 54.709 -0.309 RESID 146 (D): CB 41.200 41.200 40.031 1.169 RESID 146 (D): H 8.340 8.340 8.720 -0.380 RESID 147 (S): N 116.100 116.100 119.730 -3.630 RESID 147 (S): HA 4.450 4.450 4.575 -0.125 RESID 147 (S): C 175.200 175.200 174.798 0.402 RESID 147 (S): CA 58.900 58.900 58.582 0.318 RESID 147 (S): CB 64.100 64.100 65.079 -0.979 RESID 147 (S): H 8.220 8.220 8.375 -0.155 RESID 148 (G): N 111.200 111.200 111.729 -0.529 RESID 148 (G): C 173.400 173.400 173.943 -0.543 RESID 148 (G): CA 45.500 45.500 45.377 0.123 RESID 148 (G): H 8.470 8.470 8.333 0.137 N HA C CA CB H RESID 3 (S): 1.176 0.425 ----- 0.617 5.146 0.205 RESID 4 (T): ----- -0.124 -0.291 0.242 0.378 ----- RESID 5 (K): -2.459 -0.166 -0.022 0.665 -1.151 -0.178 RESID 6 (K): 3.259 -0.302 1.233 1.027 -0.575 -0.125 RESID 7 (L): 5.165 0.076 0.833 -1.351 0.197 -0.275 RESID 8 (H): 3.357 0.045 -0.053 0.870 -0.226 0.014 RESID 9 (K): 0.197 0.247 -0.032 -0.615 1.195 -0.125 RESID 10 (E): -0.925 0.131 -0.835 0.215 1.049 0.423 RESID 11 (P): ----- -0.103 -0.279 0.433 0.478 ----- RESID 12 (A): -3.824 -0.030 -0.031 0.452 1.296 -0.902 RESID 13 (T): -6.589 0.006 0.770 -0.766 -0.243 -0.069 RESID 14 (L): -2.076 -0.236 1.350 1.766 0.314 0.294 RESID 15 (I): 1.110 0.035 0.135 2.563 -0.565 0.039 RESID 16 (K): -3.815 -0.166 -0.176 1.503 -1.333 -0.125 RESID 17 (A): 1.617 -0.154 -1.434 0.766 -0.830 0.830 RESID 18 (I): -0.928 -0.074 -1.537 1.152 -0.745 -0.348 RESID 19 (D): 4.539 -0.066 -0.871 -0.415 -3.553 0.094 RESID 20 (G): -3.507 ----- -2.208 0.422 ----- -0.151 RESID 21 (D): -9.713 0.260 -1.207 -3.432 -0.921 -0.068 RESID 22 (T): -4.484 0.405 0.072 -2.189 2.496 -0.399 RESID 23 (V): -2.657 -0.150 -1.155 0.829 0.700 0.403 RESID 24 (K): 4.632 0.253 0.305 0.525 -0.495 0.497 RESID 25 (L): 4.347 0.264 -0.259 0.083 0.392 0.301 RESID 26 (M): 2.406 0.121 0.746 -0.389 -2.170 0.598 RESID 27 (Y): 0.126 0.183 -1.085 0.551 2.327 -0.114 RESID 28 (K): 0.172 -0.123 0.808 0.211 -0.612 0.172 RESID 29 (G): -1.457 ----- -0.133 0.489 ----- 0.171 RESID 30 (Q): -1.320 0.169 -0.436 0.161 2.062 -0.050 RESID 31 (P): ----- -0.012 1.368 -0.448 0.142 ----- RESID 32 (M): -0.108 -0.262 0.228 1.081 -0.297 0.209 RESID 33 (T): 2.168 -0.539 -1.148 0.549 -0.581 0.261 RESID 34 (F): 1.599 -0.442 -1.003 0.450 -1.312 0.210 RESID 35 (R): 5.782 0.273 0.670 -2.888 -1.778 0.420 RESID 38 (L): ----- 0.008 -1.282 1.369 -1.893 ----- RESID 39 (V): -8.010 0.580 1.654 -0.825 1.181 -0.171 RESID 40 (D): -1.721 0.201 -0.623 1.193 -0.195 -0.143 RESID 41 (T): 2.749 0.258 ----- -0.167 -0.027 0.169 RESID 42 (P): ----- -0.051 ----- -0.488 2.006 ----- RESID 50 (G): ----- ----- 6.108 ----- ----- ----- RESID 51 (V): -0.546 -0.286 4.576 2.119 ----- 0.342 RESID 54 (Y): ----- ----- 1.113 ----- ----- ----- RESID 55 (G): -4.236 ----- 1.784 4.181 ----- 0.238 RESID 57 (E): ----- -0.404 2.331 7.844 ----- ----- RESID 58 (A): 3.477 0.195 -0.853 0.077 -0.165 0.115 RESID 59 (S): -3.146 -0.587 0.496 0.905 -0.031 -0.177 RESID 60 (A): -0.718 -0.096 -0.486 0.261 0.079 -0.479 RESID 61 (F): 2.271 -0.162 0.793 -0.086 0.237 -0.187 RESID 62 (T): 3.170 -0.232 -1.000 0.225 -0.296 -0.224 RESID 63 (K): -1.338 -0.327 -1.402 0.583 0.877 -0.362 RESID 64 (K): -2.243 0.001 -0.517 -0.102 -0.207 0.187 RESID 65 (M): -0.867 -0.192 0.342 2.035 0.132 -0.017 RESID 66 (V): -7.934 0.338 -0.536 -1.547 -0.048 0.044 RESID 67 (E): 2.801 -0.138 0.358 0.351 -0.602 0.414 RESID 68 (N): -2.073 -0.081 -0.209 0.087 -0.240 -0.244 RESID 69 (A): -2.165 0.291 0.651 -0.557 -0.340 -0.641 RESID 70 (K): 4.391 0.213 0.859 0.296 -0.729 1.491 RESID 71 (K): 3.802 0.060 -0.049 0.062 1.155 1.440 RESID 72 (I): 2.666 0.359 0.237 -1.734 -1.422 0.669 RESID 73 (E): -3.467 -0.091 -0.637 -0.756 3.035 -0.362 RESID 74 (V): -1.698 -0.247 -0.226 0.072 1.675 0.407 RESID 75 (E): -1.774 0.140 0.030 0.706 3.765 -0.236 RESID 76 (F): -1.372 -0.299 -0.643 0.623 0.210 0.004 RESID 77 (D): -0.875 0.369 -0.038 -2.763 -0.188 0.745 RESID 78 (K): 0.157 -0.226 0.916 0.383 1.128 1.748 RESID 79 (G): 1.861 ----- -0.648 0.140 ----- 0.795 RESID 80 (Q): 5.632 -0.391 1.728 1.174 -1.678 -0.048 RESID 81 (R): 3.123 0.144 1.033 0.407 -0.141 0.103 RESID 82 (T): -2.014 0.743 1.027 -1.639 0.434 -0.057 RESID 83 (D): -1.154 0.054 1.162 -2.277 -0.768 -0.365 RESID 85 (Y): 1.491 0.120 0.107 -0.691 -0.415 -0.595 RESID 86 (G): 0.627 ----- 0.481 0.264 ----- 0.226 RESID 87 (R): 1.739 -0.355 0.651 0.952 -1.589 1.306 RESID 88 (G): -3.445 ----- -0.929 0.134 ----- 0.274 RESID 89 (L): -2.275 -0.241 -0.859 -1.019 1.658 -0.583 RESID 90 (A): -4.761 0.030 1.344 0.418 1.220 -0.370 RESID 91 (Y): 2.733 0.226 -0.459 -0.524 -1.599 -0.009 RESID 92 (I): -2.114 0.301 -1.474 -1.984 -0.020 -0.940 RESID 93 (Y): -0.976 0.089 -0.583 0.473 0.652 0.158 RESID 94 (A): -0.331 0.443 -1.328 -0.982 1.708 0.081 RESID 95 (D): 2.985 0.060 0.044 0.716 -0.451 0.851 RESID 96 (G): 0.938 ----- -0.799 0.115 ----- 1.219 RESID 97 (K): -2.210 -0.078 -0.067 -0.372 -0.125 -0.104 RESID 98 (M): 1.693 -0.365 0.985 1.549 4.514 0.190 RESID 99 (V): -22.331 0.105 -0.244 -1.003 1.463 1.957 RESID 100 (N): -8.043 -0.233 -2.561 0.792 -3.007 1.746 RESID 101 (E): -8.896 -0.234 -2.071 0.430 0.662 -1.387 RESID 102 (A): 0.027 -0.018 -0.299 0.095 -0.434 0.189 RESID 103 (L): -2.793 -0.383 -0.077 -0.216 3.850 -0.397 RESID 104 (V): -2.014 -0.143 0.786 -0.656 0.312 -0.936 RESID 105 (R): 2.044 -0.177 -1.817 -1.281 -1.674 0.525 RESID 106 (Q): -3.937 0.086 0.168 -0.922 -0.683 -0.838 RESID 107 (G): 0.420 ----- -1.641 0.150 ----- 0.386 RESID 108 (L): -2.818 -0.219 -2.628 -0.978 0.077 -0.881 RESID 109 (A): -6.446 -0.059 -0.883 -0.810 3.097 -0.485 RESID 110 (K): -1.678 0.087 0.412 -0.983 -0.913 -0.921 RESID 111 (V): 2.469 0.231 1.661 1.214 -2.582 -0.106 RESID 112 (A): 1.400 -0.452 -2.552 0.524 2.881 -0.378 RESID 114 (V): -3.299 -0.395 -0.972 -0.824 -0.138 -0.968 RESID 115 (Y): -0.242 0.236 1.355 -1.572 -1.075 0.872 RESID 116 (K): -3.047 -0.414 -0.333 1.228 -0.326 0.411 RESID 117 (P): ----- 0.107 -0.511 0.972 0.546 ----- RESID 118 (N): 9.579 0.328 0.562 -2.070 -1.141 0.772 RESID 119 (N): 1.143 0.011 1.313 -1.252 -0.870 -0.288 RESID 120 (T): 5.967 -0.277 1.113 3.107 -2.021 1.577 RESID 121 (H): -3.776 0.548 -0.540 -1.552 -0.746 -0.914 RESID 122 (E): -0.966 -0.372 -0.913 1.324 1.307 -0.317 RESID 123 (Q): -2.543 -0.058 0.427 0.700 -0.668 0.552 RESID 124 (L): 1.070 0.045 0.471 0.742 1.059 -0.113 RESID 125 (L): 0.189 0.029 -0.042 0.811 -0.407 0.117 RESID 126 (R): -0.176 0.126 0.964 0.459 -1.177 0.377 RESID 127 (K): 3.316 0.027 0.870 1.171 0.240 -0.050 RESID 128 (S): 1.426 0.118 -0.523 0.858 -0.380 0.209 RESID 129 (E): 1.875 -0.167 -0.709 -0.023 1.081 0.502 RESID 130 (A): -2.106 0.015 1.177 -0.177 -0.327 0.322 RESID 131 (Q): 0.268 0.081 -1.242 -0.008 -0.675 -0.222 RESID 132 (A): 0.863 -0.169 0.330 0.588 -0.242 0.151 RESID 133 (K): -1.315 0.003 1.285 0.168 0.187 0.170 RESID 134 (K): 3.532 -0.111 0.487 0.452 0.169 -0.217 RESID 135 (E): -0.541 -0.434 -0.461 1.012 0.001 0.105 RESID 136 (K): -0.734 -0.438 -1.143 -0.123 -1.256 0.173 RESID 137 (L): -0.355 -0.065 0.173 0.339 1.414 -0.420 RESID 138 (N): -0.465 -0.573 -1.308 -0.094 0.213 0.559 RESID 139 (I): 10.537 -0.555 0.437 2.975 -0.595 0.460 RESID 140 (W): 0.061 0.235 -0.038 -1.475 -0.069 0.220 RESID 141 (S): 0.312 -0.461 0.059 2.486 0.485 0.276 RESID 142 (E): -3.208 0.094 -0.253 -0.995 0.903 -0.668 RESID 143 (D): 0.829 -0.189 -0.036 2.320 -2.426 0.736 RESID 144 (N): 1.768 0.120 0.848 -0.608 -0.330 -0.184 RESID 145 (A): 2.864 -0.256 2.780 1.355 -1.501 -0.258 RESID 146 (D): -3.618 0.108 0.742 -0.309 1.169 -0.380 RESID 147 (S): -3.630 -0.125 0.402 0.318 -0.979 -0.155 RESID 148 (G): -0.529 ----- -0.543 0.123 ----- 0.137 DATA CS_STAT_INFO N RMS: 3.947 ppm Count: 124 Average Difference: 0.393 +/- 3.943 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 140 Average Difference: 0.014 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 130 Average Difference: -0.034 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 131 Average Difference: -0.189 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 120 Average Difference: -0.074 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 124 Average Difference: -0.090 +/- 0.580 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 115.861 4.439 RESID 2 (T): HA 4.430 4.430 4.485 -0.055 RESID 2 (T): C 174.400 174.400 175.172 -0.772 RESID 2 (T): CA 62.100 62.100 62.859 -0.759 RESID 2 (T): CB 69.900 69.900 69.205 0.695 RESID 2 (T): H 8.320 8.320 8.334 -0.014 RESID 3 (S): N 118.700 118.700 117.170 1.530 RESID 3 (S): HA 5.000 5.000 4.631 0.369 RESID 3 (S): CA 58.400 58.400 57.677 0.723 RESID 3 (S): CB 68.800 68.800 65.349 3.451 RESID 3 (S): H 8.520 8.520 7.769 0.751 RESID 4 (T): HA 4.380 4.380 4.538 -0.158 RESID 4 (T): C 174.400 174.400 174.405 -0.005 RESID 4 (T): CA 62.000 62.000 61.833 0.167 RESID 4 (T): CB 69.700 69.700 70.320 -0.620 RESID 5 (K): N 124.000 124.000 125.287 -1.287 RESID 5 (K): HA 4.370 4.370 4.286 0.084 RESID 5 (K): C 176.100 176.100 176.942 -0.842 RESID 5 (K): CA 56.500 56.500 57.642 -1.142 RESID 5 (K): CB 32.900 32.900 32.934 -0.035 RESID 5 (K): H 8.320 8.320 8.575 -0.255 RESID 6 (K): N 122.500 122.500 118.750 3.750 RESID 6 (K): HA 4.400 4.400 4.335 0.065 RESID 6 (K): C 176.200 176.200 175.258 0.942 RESID 6 (K): CA 55.900 55.900 55.405 0.495 RESID 6 (K): CB 33.600 33.600 32.915 0.685 RESID 6 (K): H 8.220 8.220 7.794 0.426 RESID 7 (L): N 122.200 122.200 116.472 5.728 RESID 7 (L): HA 4.550 4.550 4.532 0.018 RESID 7 (L): C 176.600 176.600 176.735 -0.135 RESID 7 (L): CA 54.800 54.800 56.169 -1.369 RESID 7 (L): CB 41.500 41.500 42.012 -0.512 RESID 7 (L): H 8.340 8.340 8.483 -0.143 RESID 8 (H): N 119.200 119.200 113.895 5.305 RESID 8 (H): HA 4.990 4.990 4.822 0.168 RESID 8 (H): C 173.700 173.700 173.593 0.107 RESID 8 (H): CA 55.300 55.300 54.342 0.958 RESID 8 (H): CB 32.200 32.200 32.095 0.105 RESID 8 (H): H 8.860 8.860 8.422 0.438 RESID 9 (K): N 124.000 124.000 125.165 -1.165 RESID 9 (K): HA 4.840 4.840 4.703 0.137 RESID 9 (K): C 176.400 176.400 176.091 0.309 RESID 9 (K): CA 55.700 55.700 55.624 0.076 RESID 9 (K): CB 34.700 34.700 33.645 1.055 RESID 9 (K): H 8.480 8.480 8.558 -0.078 RESID 10 (E): N 123.100 123.100 123.769 -0.669 RESID 10 (E): HA 5.060 5.060 4.983 0.077 RESID 10 (E): C 173.200 173.200 174.551 -1.351 RESID 10 (E): CA 53.400 53.400 52.796 0.604 RESID 10 (E): CB 33.000 33.000 31.588 1.411 RESID 10 (E): H 9.390 9.390 8.776 0.614 RESID 11 (P): HA 4.900 4.900 4.663 0.237 RESID 11 (P): C 175.400 175.400 175.536 -0.136 RESID 11 (P): CA 63.100 63.100 63.091 0.009 RESID 11 (P): CB 33.000 33.000 31.991 1.009 RESID 12 (A): N 119.700 119.700 126.007 -6.307 RESID 12 (A): HA 4.990 4.990 5.259 -0.269 RESID 12 (A): C 175.400 175.400 175.748 -0.348 RESID 12 (A): CA 51.600 51.600 50.345 1.255 RESID 12 (A): CB 24.600 24.600 23.307 1.293 RESID 12 (A): H 8.070 8.070 8.978 -0.908 RESID 13 (T): N 109.100 109.100 114.072 -4.972 RESID 13 (T): HA 4.700 4.700 4.728 -0.028 RESID 13 (T): C 174.000 174.000 173.060 0.940 RESID 13 (T): CA 60.700 60.700 61.369 -0.669 RESID 13 (T): CB 71.600 71.600 72.525 -0.925 RESID 13 (T): H 8.090 8.090 8.060 0.030 RESID 14 (L): N 125.200 125.200 126.564 -1.364 RESID 14 (L): HA 4.140 4.140 4.278 -0.138 RESID 14 (L): C 176.700 176.700 175.767 0.933 RESID 14 (L): CA 56.800 56.800 55.575 1.226 RESID 14 (L): CB 42.900 42.900 43.215 -0.315 RESID 14 (L): H 9.150 9.150 8.843 0.307 RESID 15 (I): N 125.200 125.200 124.611 0.589 RESID 15 (I): HA 4.220 4.220 4.327 -0.107 RESID 15 (I): C 175.900 175.900 176.134 -0.234 RESID 15 (I): CA 64.300 64.300 62.595 1.705 RESID 15 (I): CB 38.700 38.700 39.683 -0.983 RESID 15 (I): H 8.460 8.460 8.673 -0.213 RESID 16 (K): N 114.100 114.100 117.512 -3.412 RESID 16 (K): HA 4.460 4.460 4.655 -0.195 RESID 16 (K): C 174.000 174.000 174.323 -0.323 RESID 16 (K): CA 56.600 56.600 54.273 2.327 RESID 16 (K): CB 35.300 35.300 36.477 -1.177 RESID 16 (K): H 8.050 8.050 8.311 -0.261 RESID 17 (A): N 129.100 129.100 126.021 3.079 RESID 17 (A): HA 4.480 4.480 4.441 0.039 RESID 17 (A): C 175.700 175.700 176.700 -1.000 RESID 17 (A): CA 52.300 52.300 51.610 0.690 RESID 17 (A): CB 18.200 18.200 19.273 -1.073 RESID 17 (A): H 9.470 9.470 8.641 0.829 RESID 18 (I): N 123.500 123.500 123.625 -0.125 RESID 18 (I): HA 4.110 4.110 4.336 -0.226 RESID 18 (I): C 175.100 175.100 176.607 -1.507 RESID 18 (I): CA 63.200 63.200 61.493 1.707 RESID 18 (I): CB 37.800 37.800 38.706 -0.906 RESID 18 (I): H 8.070 8.070 8.640 -0.570 RESID 19 (D): N 120.500 120.500 116.857 3.643 RESID 19 (D): HA 4.730 4.730 4.765 -0.035 RESID 19 (D): C 176.800 176.800 177.230 -0.430 RESID 19 (D): CA 53.400 53.400 53.815 -0.414 RESID 19 (D): CB 40.100 40.100 43.224 -3.124 RESID 19 (D): H 8.290 8.290 8.149 0.141 RESID 20 (G): N 103.500 103.500 107.630 -4.130 RESID 20 (G): C 173.300 173.300 175.175 -1.875 RESID 20 (G): CA 47.700 47.700 47.570 0.130 RESID 20 (G): H 8.460 8.460 8.598 -0.138 RESID 21 (D): N 111.200 111.200 120.376 -9.176 RESID 21 (D): HA 4.850 4.850 4.695 0.155 RESID 21 (D): C 175.300 175.300 176.026 -0.726 RESID 21 (D): CA 52.100 52.100 54.787 -2.687 RESID 21 (D): CB 40.600 40.600 41.873 -1.273 RESID 21 (D): H 7.640 7.640 7.972 -0.332 RESID 22 (T): N 113.200 113.200 118.415 -5.215 RESID 22 (T): HA 5.700 5.700 5.286 0.414 RESID 22 (T): C 174.000 174.000 173.837 0.163 RESID 22 (T): CA 61.000 61.000 62.820 -1.820 RESID 22 (T): CB 71.800 71.800 69.608 2.192 RESID 22 (T): H 7.610 7.610 7.915 -0.305 RESID 23 (V): N 118.000 118.000 120.899 -2.899 RESID 23 (V): HA 4.620 4.620 4.767 -0.147 RESID 23 (V): C 172.100 172.100 173.356 -1.256 RESID 23 (V): CA 60.100 60.100 59.837 0.263 RESID 23 (V): CB 36.200 36.200 35.411 0.789 RESID 23 (V): H 8.910 8.910 9.014 -0.104 RESID 24 (K): N 127.000 127.000 122.645 4.355 RESID 24 (K): HA 5.440 5.440 5.153 0.287 RESID 24 (K): C 175.200 175.200 174.991 0.209 RESID 24 (K): CA 55.600 55.600 55.062 0.538 RESID 24 (K): CB 34.400 34.400 34.297 0.103 RESID 24 (K): H 9.470 9.470 9.041 0.429 RESID 25 (L): N 127.000 127.000 122.775 4.225 RESID 25 (L): HA 5.210 5.210 4.979 0.231 RESID 25 (L): C 174.500 174.500 174.790 -0.290 RESID 25 (L): CA 53.100 53.100 52.886 0.214 RESID 25 (L): CB 45.500 45.500 45.116 0.384 RESID 25 (L): H 9.380 9.380 9.127 0.253 RESID 26 (M): N 122.000 122.000 119.461 2.539 RESID 26 (M): HA 4.880 4.880 4.850 0.030 RESID 26 (M): C 175.100 175.100 174.354 0.746 RESID 26 (M): CA 54.700 54.700 55.260 -0.559 RESID 26 (M): CB 31.400 31.400 33.611 -2.211 RESID 26 (M): H 9.530 9.530 8.899 0.631 RESID 27 (Y): N 129.600 129.600 129.192 0.408 RESID 27 (Y): HA 5.050 5.050 4.879 0.171 RESID 27 (Y): C 173.900 173.900 175.098 -1.198 RESID 27 (Y): CA 57.000 57.000 56.968 0.033 RESID 27 (Y): CB 41.700 41.700 40.656 1.044 RESID 27 (Y): H 9.040 9.040 9.407 -0.367 RESID 28 (K): N 127.600 127.600 128.010 -0.410 RESID 28 (K): HA 3.590 3.590 3.727 -0.137 RESID 28 (K): C 176.900 176.900 175.978 0.922 RESID 28 (K): CA 57.100 57.100 57.109 -0.009 RESID 28 (K): CB 29.700 29.700 30.472 -0.772 RESID 28 (K): H 9.310 9.310 9.150 0.160 RESID 29 (G): N 102.400 102.400 102.433 -0.033 RESID 29 (G): C 173.600 173.600 174.248 -0.648 RESID 29 (G): CA 45.600 45.600 45.048 0.552 RESID 29 (G): H 8.450 8.450 8.617 -0.167 RESID 30 (Q): N 119.300 119.300 119.553 -0.253 RESID 30 (Q): HA 5.030 5.030 4.902 0.128 RESID 30 (Q): C 173.200 173.200 173.387 -0.187 RESID 30 (Q): CA 52.200 52.200 52.038 0.162 RESID 30 (Q): CB 31.200 31.200 29.043 2.157 RESID 30 (Q): H 7.820 7.820 8.005 -0.185 RESID 31 (P): HA 4.880 4.880 4.750 0.130 RESID 31 (P): C 177.400 177.400 176.256 1.144 RESID 31 (P): CA 62.600 62.600 63.370 -0.770 RESID 31 (P): CB 31.900 31.900 32.085 -0.185 RESID 32 (M): N 125.700 125.700 125.643 0.057 RESID 32 (M): HA 4.670 4.670 4.951 -0.281 RESID 32 (M): C 174.600 174.600 174.221 0.379 RESID 32 (M): CA 55.800 55.800 55.107 0.693 RESID 32 (M): CB 37.200 37.200 37.359 -0.159 RESID 32 (M): H 9.570 9.570 9.405 0.165 RESID 33 (T): N 123.600 123.600 122.913 0.687 RESID 33 (T): HA 4.510 4.510 4.969 -0.459 RESID 33 (T): C 173.100 173.100 173.879 -0.779 RESID 33 (T): CA 64.300 64.300 63.051 1.249 RESID 33 (T): CB 68.800 68.800 69.369 -0.569 RESID 33 (T): H 8.990 8.990 8.569 0.421 RESID 34 (F): N 126.100 126.100 126.486 -0.386 RESID 34 (F): HA 4.890 4.890 5.269 -0.379 RESID 34 (F): C 173.400 173.400 174.075 -0.675 RESID 34 (F): CA 57.300 57.300 56.926 0.374 RESID 34 (F): CB 41.900 41.900 42.852 -0.952 RESID 34 (F): H 9.610 9.610 9.599 0.011 RESID 35 (R): N 124.200 124.200 120.667 3.533 RESID 35 (R): HA 5.080 5.080 5.118 -0.038 RESID 35 (R): C 174.600 174.600 173.484 1.116 RESID 35 (R): CA 52.100 52.100 54.537 -2.437 RESID 35 (R): CB 33.600 33.600 35.659 -2.059 RESID 35 (R): H 9.640 9.640 9.170 0.470 RESID 38 (L): HA 4.330 4.330 4.218 0.112 RESID 38 (L): C 175.200 175.200 176.494 -1.294 RESID 38 (L): CA 56.600 56.600 55.935 0.665 RESID 38 (L): CB 40.100 40.100 41.298 -1.198 RESID 39 (V): N 104.500 104.500 110.369 -5.869 RESID 39 (V): HA 5.580 5.580 4.584 0.996 RESID 39 (V): C 175.600 175.600 174.117 1.483 RESID 39 (V): CA 57.800 57.800 59.043 -1.243 RESID 39 (V): CB 36.400 36.400 36.034 0.366 RESID 39 (V): H 6.920 6.920 7.099 -0.179 RESID 40 (D): N 121.500 121.500 119.623 1.877 RESID 40 (D): HA 5.260 5.260 5.054 0.206 RESID 40 (D): C 174.600 174.600 174.685 -0.085 RESID 40 (D): CA 54.100 54.100 53.521 0.579 RESID 40 (D): CB 44.100 44.100 45.047 -0.947 RESID 40 (D): H 8.880 8.880 9.169 -0.289 RESID 41 (T): N 118.700 118.700 116.267 2.433 RESID 41 (T): HA 5.020 5.020 4.787 0.233 RESID 41 (T): CA 58.300 58.300 58.767 -0.467 RESID 41 (T): CB 68.900 68.900 69.255 -0.355 RESID 41 (T): H 8.520 8.520 8.314 0.206 RESID 42 (P): HA 4.440 4.440 4.471 -0.031 RESID 42 (P): CA 62.200 62.200 62.923 -0.723 RESID 42 (P): CB 32.300 32.300 30.913 1.387 RESID 50 (G): C 179.800 179.800 174.984 4.816 RESID 51 (V): N 119.200 119.200 119.357 -0.157 RESID 51 (V): HA 4.160 4.160 4.076 0.084 RESID 51 (V): C 178.600 178.600 175.717 2.883 RESID 51 (V): CA 63.500 63.500 63.378 0.122 RESID 51 (V): H 7.820 7.820 8.087 -0.267 RESID 54 (Y): C 176.300 176.300 176.895 -0.595 RESID 55 (G): N 108.900 108.900 108.753 0.147 RESID 55 (G): C 174.300 174.300 171.994 2.306 RESID 55 (G): CA 48.400 48.400 43.210 5.190 RESID 55 (G): H 8.810 8.810 8.155 0.655 RESID 57 (E): HA 4.010 4.010 4.234 -0.224 RESID 57 (E): C 179.500 179.500 177.654 1.846 RESID 57 (E): CA 61.700 61.700 54.610 7.090 RESID 58 (A): N 125.000 125.000 123.529 1.471 RESID 58 (A): HA 4.170 4.170 4.048 0.122 RESID 58 (A): C 178.700 178.700 179.634 -0.934 RESID 58 (A): CA 55.800 55.800 55.839 -0.039 RESID 58 (A): CB 18.200 18.200 18.326 -0.126 RESID 58 (A): H 8.940 8.940 8.801 0.139 RESID 59 (S): N 111.900 111.900 114.333 -2.433 RESID 59 (S): HA 3.740 3.740 4.282 -0.542 RESID 59 (S): C 177.100 177.100 176.620 0.480 RESID 59 (S): CA 62.000 62.000 61.438 0.562 RESID 59 (S): CB 62.900 62.900 62.992 -0.092 RESID 59 (S): H 8.340 8.340 8.564 -0.224 RESID 60 (A): N 122.900 122.900 124.252 -1.352 RESID 60 (A): HA 4.070 4.070 4.323 -0.253 RESID 60 (A): C 179.100 179.100 179.246 -0.146 RESID 60 (A): CA 55.100 55.100 54.543 0.557 RESID 60 (A): CB 18.200 18.200 18.459 -0.259 RESID 60 (A): H 8.440 8.440 7.642 0.798 RESID 61 (F): N 121.700 121.700 119.705 1.995 RESID 61 (F): HA 4.050 4.050 4.260 -0.210 RESID 61 (F): C 178.100 178.100 177.404 0.696 RESID 61 (F): CA 61.800 61.800 61.059 0.741 RESID 61 (F): CB 39.800 39.800 39.422 0.377 RESID 61 (F): H 8.190 8.190 8.917 -0.727 RESID 62 (T): N 120.200 120.200 116.021 4.179 RESID 62 (T): HA 3.560 3.560 3.706 -0.146 RESID 62 (T): C 175.300 175.300 176.146 -0.846 RESID 62 (T): CA 67.600 67.600 67.211 0.389 RESID 62 (T): CB 68.400 68.400 68.638 -0.238 RESID 62 (T): H 8.540 8.540 8.650 -0.110 RESID 63 (K): N 120.000 120.000 121.457 -1.457 RESID 63 (K): HA 3.560 3.560 3.917 -0.357 RESID 63 (K): C 176.800 176.800 178.658 -1.858 RESID 63 (K): CA 60.400 60.400 59.624 0.776 RESID 63 (K): CB 33.300 33.300 32.485 0.815 RESID 63 (K): H 7.910 7.910 7.473 0.437 RESID 64 (K): N 117.200 117.200 119.103 -1.903 RESID 64 (K): HA 3.940 3.940 4.248 -0.308 RESID 64 (K): C 178.700 178.700 179.248 -0.548 RESID 64 (K): CA 59.200 59.200 58.665 0.535 RESID 64 (K): CB 31.900 31.900 32.157 -0.257 RESID 64 (K): H 8.000 8.000 8.107 -0.107 RESID 65 (M): N 116.200 116.200 117.138 -0.938 RESID 65 (M): HA 3.890 3.890 4.148 -0.258 RESID 65 (M): C 179.200 179.200 178.140 1.060 RESID 65 (M): CA 59.800 59.800 58.946 0.854 RESID 65 (M): CB 32.200 32.200 32.516 -0.316 RESID 65 (M): H 7.680 7.680 7.557 0.123 RESID 66 (V): N 107.700 107.700 114.379 -6.679 RESID 66 (V): HA 4.150 4.150 3.837 0.313 RESID 66 (V): C 177.500 177.500 177.933 -0.433 RESID 66 (V): CA 64.300 64.300 64.905 -0.605 RESID 66 (V): CB 31.100 31.100 31.592 -0.492 RESID 66 (V): H 8.220 8.220 7.851 0.369 RESID 67 (E): N 121.000 121.000 118.736 2.264 RESID 67 (E): HA 3.960 3.960 4.123 -0.163 RESID 67 (E): C 178.000 178.000 177.619 0.381 RESID 67 (E): CA 59.200 59.200 58.878 0.322 RESID 67 (E): CB 29.100 29.100 29.861 -0.761 RESID 67 (E): H 8.750 8.750 8.016 0.734 RESID 68 (N): N 113.400 113.400 115.394 -1.994 RESID 68 (N): HA 4.660 4.660 4.732 -0.072 RESID 68 (N): C 174.600 174.600 174.281 0.319 RESID 68 (N): CA 53.400 53.400 53.681 -0.281 RESID 68 (N): CB 38.900 38.900 39.347 -0.447 RESID 68 (N): H 7.400 7.400 7.668 -0.268 RESID 69 (A): N 121.100 121.100 122.549 -1.449 RESID 69 (A): HA 4.490 4.490 4.454 0.036 RESID 69 (A): C 177.800 177.800 178.025 -0.225 RESID 69 (A): CA 51.400 51.400 52.216 -0.816 RESID 69 (A): CB 19.200 19.200 19.597 -0.397 RESID 69 (A): H 6.680 6.680 6.902 -0.222 RESID 70 (K): N 125.700 125.700 121.386 4.314 RESID 70 (K): HA 4.370 4.370 4.133 0.237 RESID 70 (K): C 177.800 177.800 176.675 1.125 RESID 70 (K): CA 57.800 57.800 57.703 0.097 RESID 70 (K): CB 32.000 32.000 32.621 -0.621 RESID 70 (K): H 10.130 10.130 8.590 1.540 RESID 71 (K): N 121.300 121.300 116.365 4.935 RESID 71 (K): HA 4.660 4.660 4.490 0.170 RESID 71 (K): C 174.600 174.600 174.546 0.054 RESID 71 (K): CA 55.500 55.500 55.367 0.133 RESID 71 (K): CB 35.400 35.400 35.132 0.268 RESID 71 (K): H 8.920 8.920 7.499 1.421 RESID 72 (I): N 128.900 128.900 124.346 4.554 RESID 72 (I): HA 5.240 5.240 5.249 -0.009 RESID 72 (I): C 175.300 175.300 174.824 0.476 RESID 72 (I): CA 58.700 58.700 60.131 -1.431 RESID 72 (I): CB 38.100 38.100 39.776 -1.676 RESID 72 (I): H 8.960 8.960 8.734 0.226 RESID 73 (E): N 123.100 123.100 126.966 -3.866 RESID 73 (E): HA 5.240 5.240 5.268 -0.028 RESID 73 (E): C 174.900 174.900 175.624 -0.724 RESID 73 (E): CA 53.600 53.600 54.079 -0.479 RESID 73 (E): CB 36.200 36.200 33.849 2.351 RESID 73 (E): H 8.810 8.810 9.027 -0.217 RESID 74 (V): N 117.300 117.300 117.856 -0.556 RESID 74 (V): HA 4.550 4.550 4.739 -0.189 RESID 74 (V): C 174.000 174.000 174.365 -0.365 RESID 74 (V): CA 59.500 59.500 59.694 -0.194 RESID 74 (V): CB 34.200 34.200 32.803 1.397 RESID 74 (V): H 9.510 9.510 8.972 0.538 RESID 75 (E): N 126.900 126.900 128.092 -1.192 RESID 75 (E): HA 5.160 5.160 5.049 0.111 RESID 75 (E): C 175.600 175.600 175.651 -0.051 RESID 75 (E): CA 54.500 54.500 53.962 0.538 RESID 75 (E): CB 35.900 35.900 32.092 3.808 RESID 75 (E): H 8.860 8.860 9.141 -0.281 RESID 76 (F): N 126.400 126.400 127.422 -1.022 RESID 76 (F): HA 4.740 4.740 5.129 -0.389 RESID 76 (F): C 175.600 175.600 176.065 -0.465 RESID 76 (F): CA 59.500 59.500 58.735 0.765 RESID 76 (F): CB 39.700 39.700 40.050 -0.350 RESID 76 (F): H 8.770 8.770 8.608 0.162 RESID 77 (D): N 123.000 123.000 122.241 0.759 RESID 77 (D): HA 5.310 5.310 5.034 0.276 RESID 77 (D): C 177.600 177.600 176.628 0.972 RESID 77 (D): CA 51.800 51.800 53.871 -2.071 RESID 77 (D): CB 42.900 42.900 43.464 -0.564 RESID 77 (D): H 9.310 9.310 8.673 0.637 RESID 78 (K): N 119.100 119.100 119.216 -0.116 RESID 78 (K): HA 4.240 4.240 4.352 -0.112 RESID 78 (K): C 177.100 177.100 177.199 -0.099 RESID 78 (K): CA 57.700 57.700 57.823 -0.123 RESID 78 (K): CB 33.400 33.400 32.471 0.929 RESID 78 (K): H 10.360 10.360 8.520 1.840 RESID 79 (G): N 111.100 111.100 109.019 2.081 RESID 79 (G): C 173.600 173.600 173.691 -0.091 RESID 79 (G): CA 44.500 44.500 44.498 0.002 RESID 79 (G): H 8.680 8.680 7.823 0.857 RESID 80 (Q): N 124.800 124.800 120.935 3.865 RESID 80 (Q): HA 4.140 4.140 4.423 -0.283 RESID 80 (Q): C 176.900 176.900 175.855 1.045 RESID 80 (Q): CA 57.200 57.200 55.804 1.396 RESID 80 (Q): CB 29.200 29.200 30.027 -0.827 RESID 80 (Q): H 8.800 8.800 8.684 0.116 RESID 81 (R): N 120.700 120.700 122.040 -1.340 RESID 81 (R): HA 4.620 4.620 4.271 0.349 RESID 81 (R): C 176.200 176.200 175.436 0.764 RESID 81 (R): CA 57.500 57.500 57.580 -0.080 RESID 81 (R): CB 32.000 32.000 30.783 1.217 RESID 81 (R): H 8.640 8.640 8.584 0.056 RESID 82 (T): N 107.900 107.900 107.178 0.722 RESID 82 (T): HA 5.540 5.540 4.711 0.829 RESID 82 (T): C 174.600 174.600 173.221 1.379 RESID 82 (T): CA 58.400 58.400 59.230 -0.830 RESID 82 (T): CB 72.500 72.500 72.228 0.272 RESID 82 (T): H 7.300 7.300 7.309 -0.009 RESID 83 (D): N 121.300 121.300 122.369 -1.069 RESID 83 (D): HA 4.660 4.660 4.604 0.056 RESID 83 (D): C 179.000 179.000 178.076 0.924 RESID 83 (D): CA 51.700 51.700 53.181 -1.481 RESID 83 (D): CB 42.100 42.100 42.808 -0.708 RESID 83 (D): H 8.590 8.590 8.925 -0.335 RESID 85 (Y): N 119.300 119.300 116.732 2.568 RESID 85 (Y): HA 4.600 4.600 4.477 0.123 RESID 85 (Y): C 176.100 176.100 176.586 -0.486 RESID 85 (Y): CA 57.100 57.100 57.861 -0.761 RESID 85 (Y): CB 37.900 37.900 38.313 -0.413 RESID 85 (Y): H 7.650 7.650 7.928 -0.278 RESID 86 (G): N 108.500 108.500 105.734 2.766 RESID 86 (G): C 174.400 174.400 173.951 0.449 RESID 86 (G): CA 45.400 45.400 44.866 0.534 RESID 86 (G): H 8.120 8.120 7.818 0.302 RESID 87 (R): N 121.600 121.600 122.453 -0.853 RESID 87 (R): HA 4.430 4.430 4.261 0.169 RESID 87 (R): C 177.000 177.000 177.017 -0.017 RESID 87 (R): CA 55.300 55.300 56.022 -0.722 RESID 87 (R): CB 30.000 30.000 29.945 0.055 RESID 87 (R): H 8.600 8.600 7.883 0.717 RESID 88 (G): N 108.000 108.000 111.574 -3.574 RESID 88 (G): C 171.800 171.800 172.975 -1.175 RESID 88 (G): CA 44.800 44.800 44.448 0.352 RESID 88 (G): H 8.780 8.780 8.427 0.353 RESID 89 (L): N 125.100 125.100 127.674 -2.574 RESID 89 (L): HA 5.190 5.190 5.360 -0.170 RESID 89 (L): C 174.800 174.800 175.774 -0.974 RESID 89 (L): CA 52.800 52.800 53.948 -1.148 RESID 89 (L): CB 42.900 42.900 41.406 1.494 RESID 89 (L): H 8.220 8.220 8.651 -0.431 RESID 90 (A): N 119.900 119.900 125.001 -5.101 RESID 90 (A): HA 4.790 4.790 4.872 -0.082 RESID 90 (A): C 177.000 177.000 175.986 1.014 RESID 90 (A): CA 50.800 50.800 50.340 0.460 RESID 90 (A): CB 23.700 23.700 22.450 1.250 RESID 90 (A): H 7.400 7.400 7.710 -0.310 RESID 91 (Y): N 122.400 122.400 119.739 2.661 RESID 91 (Y): HA 4.650 4.650 4.633 0.017 RESID 91 (Y): C 174.600 174.600 175.711 -1.111 RESID 91 (Y): CA 57.200 57.200 58.201 -1.001 RESID 91 (Y): CB 37.600 37.600 39.125 -1.525 RESID 91 (Y): H 9.000 9.000 8.929 0.071 RESID 92 (I): N 122.200 122.200 124.183 -1.983 RESID 92 (I): HA 4.950 4.950 4.870 0.080 RESID 92 (I): C 173.700 173.700 175.293 -1.593 RESID 92 (I): CA 58.700 58.700 60.340 -1.640 RESID 92 (I): CB 38.900 38.900 39.609 -0.709 RESID 92 (I): H 7.830 7.830 9.486 -1.656 RESID 93 (Y): N 126.200 126.200 127.162 -0.962 RESID 93 (Y): HA 5.080 5.080 5.201 -0.121 RESID 93 (Y): C 173.900 173.900 174.712 -0.812 RESID 93 (Y): CA 56.500 56.500 56.093 0.407 RESID 93 (Y): CB 41.500 41.500 40.573 0.927 RESID 93 (Y): H 9.540 9.540 9.360 0.180 RESID 94 (A): N 125.700 125.700 126.612 -0.912 RESID 94 (A): HA 4.960 4.960 4.951 0.009 RESID 94 (A): C 175.700 175.700 176.997 -1.297 RESID 94 (A): CA 49.700 49.700 49.886 -0.186 RESID 94 (A): CB 20.900 20.900 19.416 1.484 RESID 94 (A): H 9.230 9.230 9.120 0.110 RESID 95 (D): N 127.600 127.600 122.729 4.871 RESID 95 (D): HA 4.430 4.430 4.156 0.274 RESID 95 (D): C 176.100 176.100 176.412 -0.312 RESID 95 (D): CA 56.500 56.500 54.810 1.690 RESID 95 (D): CB 39.500 39.500 38.608 0.892 RESID 95 (D): H 9.720 9.720 9.250 0.470 RESID 96 (G): N 103.000 103.000 103.550 -0.550 RESID 96 (G): C 173.800 173.800 174.504 -0.704 RESID 96 (G): CA 45.400 45.400 44.942 0.458 RESID 96 (G): H 9.420 9.420 8.790 0.630 RESID 97 (K): N 121.400 121.400 122.759 -1.359 RESID 97 (K): HA 4.670 4.670 4.436 0.234 RESID 97 (K): C 176.000 176.000 175.495 0.505 RESID 97 (K): CA 54.200 54.200 54.941 -0.741 RESID 97 (K): CB 33.100 33.100 33.001 0.099 RESID 97 (K): H 7.870 7.870 8.147 -0.277 RESID 98 (M): N 127.000 127.000 126.869 0.131 RESID 98 (M): HA 3.780 3.780 3.905 -0.125 RESID 98 (M): C 177.700 177.700 176.868 0.832 RESID 98 (M): CA 56.100 56.100 56.248 -0.148 RESID 98 (M): CB 34.700 34.700 32.288 2.412 RESID 98 (M): H 9.280 9.280 8.903 0.377 RESID 99 (V): N 103.700 103.700 127.906 -24.206 RESID 99 (V): HA 3.730 3.730 3.577 0.153 RESID 99 (V): C 177.200 177.200 177.719 -0.519 RESID 99 (V): CA 66.100 66.100 66.453 -0.353 RESID 99 (V): CB 32.400 32.400 31.526 0.874 RESID 99 (V): H 10.190 10.190 9.085 1.105 RESID 100 (N): N 108.600 108.600 118.007 -9.407 RESID 100 (N): HA 4.080 4.080 4.278 -0.198 RESID 100 (N): C 174.200 174.200 177.187 -2.987 RESID 100 (N): CA 57.200 57.200 57.252 -0.052 RESID 100 (N): CB 34.700 34.700 37.769 -3.069 RESID 100 (N): H 9.670 9.670 7.839 1.831 RESID 101 (E): N 112.800 112.800 121.010 -8.210 RESID 101 (E): HA 3.660 3.660 3.898 -0.238 RESID 101 (E): C 176.100 176.100 177.999 -1.899 RESID 101 (E): CA 59.800 59.800 59.645 0.155 RESID 101 (E): CB 30.200 30.200 29.511 0.689 RESID 101 (E): H 6.150 6.150 8.116 -1.966 RESID 102 (A): N 122.600 122.600 122.474 0.126 RESID 102 (A): HA 4.070 4.070 4.101 -0.031 RESID 102 (A): C 179.800 179.800 180.236 -0.436 RESID 102 (A): CA 55.300 55.300 55.232 0.068 RESID 102 (A): CB 17.900 17.900 18.276 -0.376 RESID 102 (A): H 7.810 7.810 8.262 -0.452 RESID 103 (L): N 116.100 116.100 118.470 -2.370 RESID 103 (L): HA 3.280 3.280 4.012 -0.732 RESID 103 (L): C 178.900 178.900 179.014 -0.114 RESID 103 (L): CA 57.800 57.800 58.051 -0.251 RESID 103 (L): CB 45.500 45.500 41.664 3.836 RESID 103 (L): H 8.070 8.070 8.563 -0.493 RESID 104 (V): N 116.600 116.600 119.404 -2.804 RESID 104 (V): HA 3.870 3.870 4.002 -0.132 RESID 104 (V): C 180.300 180.300 179.023 1.277 RESID 104 (V): CA 65.000 65.000 65.875 -0.875 RESID 104 (V): CB 32.000 32.000 31.927 0.073 RESID 104 (V): H 6.890 6.890 7.838 -0.948 RESID 105 (R): N 122.400 122.400 117.205 5.195 RESID 105 (R): HA 4.130 4.130 4.469 -0.339 RESID 105 (R): C 176.000 176.000 177.695 -1.695 RESID 105 (R): CA 57.000 57.000 57.031 -0.031 RESID 105 (R): CB 28.300 28.300 29.141 -0.841 RESID 105 (R): H 9.140 9.140 8.626 0.514 RESID 106 (Q): N 112.000 112.000 118.576 -6.576 RESID 106 (Q): HA 4.320 4.320 4.389 -0.069 RESID 106 (Q): C 175.600 175.600 175.697 -0.097 RESID 106 (Q): CA 53.800 53.800 54.484 -0.684 RESID 106 (Q): CB 28.300 28.300 29.607 -1.307 RESID 106 (Q): H 7.120 7.120 7.913 -0.793 RESID 107 (G): N 107.100 107.100 106.934 0.166 RESID 107 (G): C 172.400 172.400 174.161 -1.761 RESID 107 (G): CA 46.300 46.300 46.079 0.221 RESID 107 (G): H 8.080 8.080 7.909 0.171 RESID 108 (L): N 115.100 115.100 117.833 -2.733 RESID 108 (L): HA 4.300 4.300 4.613 -0.313 RESID 108 (L): C 172.500 172.500 175.792 -3.292 RESID 108 (L): CA 53.300 53.300 54.695 -1.395 RESID 108 (L): CB 43.500 43.500 43.638 -0.138 RESID 108 (L): H 7.810 7.810 8.641 -0.831 RESID 109 (A): N 112.900 112.900 120.083 -7.183 RESID 109 (A): HA 4.500 4.500 4.563 -0.063 RESID 109 (A): C 174.800 174.800 175.210 -0.410 RESID 109 (A): CA 49.900 49.900 50.917 -1.017 RESID 109 (A): CB 24.900 24.900 21.793 3.107 RESID 109 (A): H 6.950 6.950 7.713 -0.763 RESID 110 (K): N 117.700 117.700 117.142 0.558 RESID 110 (K): HA 5.120 5.120 4.937 0.183 RESID 110 (K): C 175.800 175.800 175.573 0.227 RESID 110 (K): CA 53.800 53.800 54.387 -0.587 RESID 110 (K): CB 35.300 35.300 35.710 -0.410 RESID 110 (K): H 7.890 7.890 8.720 -0.830 RESID 111 (V): N 123.100 123.100 120.583 2.517 RESID 111 (V): HA 4.630 4.630 4.192 0.438 RESID 111 (V): C 176.500 176.500 175.173 1.327 RESID 111 (V): CA 63.100 63.100 62.096 1.004 RESID 111 (V): CB 30.600 30.600 32.830 -2.230 RESID 111 (V): H 9.180 9.180 9.266 -0.086 RESID 112 (A): N 131.500 131.500 128.755 2.745 RESID 112 (A): HA 4.150 4.150 4.227 -0.077 RESID 112 (A): C 173.300 173.300 175.890 -2.590 RESID 112 (A): CA 51.300 51.300 50.430 0.870 RESID 112 (A): CB 23.900 23.900 20.981 2.919 RESID 112 (A): H 8.000 8.000 8.666 -0.666 RESID 114 (V): N 123.100 123.100 123.725 -0.625 RESID 114 (V): HA 3.550 3.550 3.726 -0.176 RESID 114 (V): C 174.600 174.600 175.570 -0.970 RESID 114 (V): CA 62.000 62.000 62.505 -0.506 RESID 114 (V): CB 30.300 30.300 31.680 -1.380 RESID 114 (V): H 7.480 7.480 7.985 -0.505 RESID 115 (Y): N 130.100 130.100 127.481 2.619 RESID 115 (Y): HA 4.940 4.940 4.600 0.340 RESID 115 (Y): C 175.700 175.700 175.547 0.153 RESID 115 (Y): CA 54.900 54.900 56.565 -1.665 RESID 115 (Y): CB 38.200 38.200 38.903 -0.703 RESID 115 (Y): H 8.970 8.970 8.242 0.728 RESID 116 (K): N 125.400 125.400 126.837 -1.437 RESID 116 (K): HA 3.940 3.940 4.430 -0.490 RESID 116 (K): C 175.100 175.100 175.779 -0.679 RESID 116 (K): CA 56.400 56.400 55.723 0.677 RESID 116 (K): CB 31.600 31.600 31.954 -0.354 RESID 116 (K): H 8.770 8.770 8.817 -0.047 RESID 117 (P): HA 4.620 4.620 4.595 0.025 RESID 117 (P): C 175.600 175.600 175.967 -0.367 RESID 117 (P): CA 64.100 64.100 63.006 1.094 RESID 117 (P): CB 32.600 32.600 32.178 0.421 RESID 118 (N): N 128.800 128.800 121.286 7.514 RESID 118 (N): HA 5.310 5.310 4.891 0.419 RESID 118 (N): C 174.500 174.500 174.125 0.375 RESID 118 (N): CA 51.600 51.600 53.206 -1.606 RESID 118 (N): CB 36.200 36.200 37.480 -1.280 RESID 118 (N): H 8.710 8.710 7.716 0.994 RESID 119 (N): N 117.600 117.600 119.365 -1.765 RESID 119 (N): HA 5.020 5.020 4.957 0.063 RESID 119 (N): C 177.500 177.500 174.277 3.223 RESID 119 (N): CA 51.900 51.900 53.187 -1.287 RESID 119 (N): CB 39.100 39.100 39.124 -0.024 RESID 119 (N): H 8.120 8.120 8.216 -0.096 RESID 120 (T): N 124.400 124.400 118.506 5.894 RESID 120 (T): HA 3.850 3.850 4.497 -0.647 RESID 120 (T): C 176.400 176.400 174.928 1.472 RESID 120 (T): CA 69.100 69.100 63.971 5.129 RESID 120 (T): CB 66.800 66.800 69.871 -3.071 RESID 120 (T): H 10.730 10.730 8.964 1.766 RESID 121 (H): N 113.400 113.400 119.257 -5.857 RESID 121 (H): HA 5.420 5.420 4.805 0.615 RESID 121 (H): C 174.800 174.800 175.569 -0.769 RESID 121 (H): CA 53.900 53.900 55.355 -1.455 RESID 121 (H): CB 29.400 29.400 30.328 -0.928 RESID 121 (H): H 6.860 6.860 8.194 -1.334 RESID 122 (E): N 120.200 120.200 121.748 -1.548 RESID 122 (E): HA 3.700 3.700 3.894 -0.194 RESID 122 (E): C 177.200 177.200 178.101 -0.901 RESID 122 (E): CA 61.200 61.200 61.037 0.163 RESID 122 (E): CB 29.900 29.900 29.484 0.416 RESID 122 (E): H 7.540 7.540 8.845 -1.305 RESID 123 (Q): N 117.200 117.200 118.191 -0.991 RESID 123 (Q): HA 3.970 3.970 4.051 -0.081 RESID 123 (Q): C 178.600 178.600 178.579 0.021 RESID 123 (Q): CA 59.500 59.500 58.631 0.869 RESID 123 (Q): CB 27.100 27.100 28.009 -0.909 RESID 123 (Q): H 8.920 8.920 8.542 0.378 RESID 124 (L): N 122.000 122.000 120.969 1.031 RESID 124 (L): HA 4.090 4.090 4.106 -0.016 RESID 124 (L): C 179.100 179.100 178.848 0.252 RESID 124 (L): CA 58.600 58.600 57.745 0.855 RESID 124 (L): CB 42.000 42.000 41.258 0.742 RESID 124 (L): H 7.940 7.940 7.914 0.026 RESID 125 (L): N 118.900 118.900 119.436 -0.536 RESID 125 (L): HA 4.000 4.000 3.901 0.099 RESID 125 (L): C 179.200 179.200 179.149 0.051 RESID 125 (L): CA 58.900 58.900 58.183 0.717 RESID 125 (L): CB 41.100 41.100 41.465 -0.365 RESID 125 (L): H 8.030 8.030 8.533 -0.503 RESID 126 (R): N 118.800 118.800 118.507 0.293 RESID 126 (R): HA 4.030 4.030 3.812 0.218 RESID 126 (R): C 179.700 179.700 178.467 1.233 RESID 126 (R): CA 60.600 60.600 60.178 0.422 RESID 126 (R): CB 29.100 29.100 29.956 -0.856 RESID 126 (R): H 9.010 9.010 8.727 0.283 RESID 127 (K): N 122.700 122.700 120.243 2.457 RESID 127 (K): HA 4.150 4.150 3.969 0.181 RESID 127 (K): C 179.800 179.800 178.861 0.939 RESID 127 (K): CA 60.100 60.100 59.656 0.445 RESID 127 (K): CB 31.700 31.700 32.263 -0.563 RESID 127 (K): H 8.160 8.160 8.238 -0.078 RESID 128 (S): N 118.300 118.300 115.371 2.929 RESID 128 (S): HA 4.320 4.320 4.109 0.211 RESID 128 (S): C 175.500 175.500 176.255 -0.755 RESID 128 (S): CA 63.600 63.600 62.702 0.898 RESID 128 (S): CB 62.600 62.600 62.913 -0.314 RESID 128 (S): H 7.830 7.830 8.180 -0.350 RESID 129 (E): N 125.200 125.200 122.822 2.378 RESID 129 (E): HA 3.900 3.900 3.957 -0.057 RESID 129 (E): C 177.400 177.400 178.074 -0.674 RESID 129 (E): CA 59.200 59.200 59.133 0.068 RESID 129 (E): CB 30.900 30.900 29.691 1.209 RESID 129 (E): H 8.580 8.580 8.067 0.513 RESID 130 (A): N 119.500 119.500 122.049 -2.549 RESID 130 (A): HA 3.850 3.850 3.824 0.026 RESID 130 (A): C 181.000 181.000 179.910 1.090 RESID 130 (A): CA 55.000 55.000 55.143 -0.143 RESID 130 (A): CB 17.600 17.600 17.897 -0.297 RESID 130 (A): H 7.950 7.950 7.937 0.013 RESID 131 (Q): N 118.600 118.600 118.565 0.035 RESID 131 (Q): HA 3.990 3.990 3.935 0.055 RESID 131 (Q): C 177.200 177.200 178.182 -0.982 RESID 131 (Q): CA 58.800 58.800 58.597 0.203 RESID 131 (Q): CB 28.000 28.000 28.399 -0.399 RESID 131 (Q): H 7.520 7.520 8.301 -0.781 RESID 132 (A): N 123.100 123.100 121.654 1.446 RESID 132 (A): HA 3.930 3.930 3.969 -0.039 RESID 132 (A): C 179.500 179.500 179.333 0.167 RESID 132 (A): CA 55.600 55.600 55.155 0.445 RESID 132 (A): CB 18.400 18.400 18.298 0.102 RESID 132 (A): H 8.000 8.000 7.989 0.011 RESID 133 (K): N 117.200 117.200 117.850 -0.650 RESID 133 (K): HA 3.450 3.450 3.568 -0.118 RESID 133 (K): C 180.800 180.800 179.577 1.223 RESID 133 (K): CA 59.500 59.500 59.255 0.245 RESID 133 (K): CB 32.200 32.200 32.025 0.175 RESID 133 (K): H 8.170 8.170 7.746 0.424 RESID 134 (K): N 122.600 122.600 117.985 4.615 RESID 134 (K): HA 3.960 3.960 4.153 -0.193 RESID 134 (K): C 178.700 178.700 178.296 0.404 RESID 134 (K): CA 59.200 59.200 58.641 0.559 RESID 134 (K): CB 32.200 32.200 31.930 0.271 RESID 134 (K): H 7.830 7.830 7.854 -0.024 RESID 135 (E): N 116.500 116.500 117.293 -0.793 RESID 135 (E): HA 4.030 4.030 4.359 -0.329 RESID 135 (E): C 174.500 174.500 175.735 -1.235 RESID 135 (E): CA 56.700 56.700 55.694 1.006 RESID 135 (E): CB 29.700 29.700 29.709 -0.009 RESID 135 (E): H 7.680 7.680 7.847 -0.167 RESID 136 (K): N 116.800 116.800 116.763 0.037 RESID 136 (K): HA 3.540 3.540 4.101 -0.561 RESID 136 (K): C 175.000 175.000 176.208 -1.208 RESID 136 (K): CA 56.800 56.800 56.794 0.007 RESID 136 (K): CB 28.800 28.800 29.767 -0.967 RESID 136 (K): H 7.820 7.820 7.562 0.258 RESID 137 (L): N 117.000 117.000 117.191 -0.191 RESID 137 (L): HA 4.190 4.190 4.248 -0.058 RESID 137 (L): C 178.500 178.500 178.412 0.088 RESID 137 (L): CA 55.000 55.000 54.878 0.122 RESID 137 (L): CB 44.000 44.000 42.687 1.313 RESID 137 (L): H 7.650 7.650 7.684 -0.034 RESID 138 (N): N 118.700 118.700 119.404 -0.704 RESID 138 (N): HA 3.730 3.730 4.367 -0.637 RESID 138 (N): C 176.300 176.300 177.566 -1.266 RESID 138 (N): CA 56.600 56.600 56.007 0.593 RESID 138 (N): CB 38.700 38.700 38.132 0.568 RESID 138 (N): H 9.050 9.050 8.880 0.170 RESID 139 (I): N 123.800 123.800 113.980 9.820 RESID 139 (I): HA 3.380 3.380 4.017 -0.637 RESID 139 (I): C 176.700 176.700 175.899 0.801 RESID 139 (I): CA 65.700 65.700 62.391 3.309 RESID 139 (I): CB 37.000 37.000 37.545 -0.545 RESID 139 (I): H 8.350 8.350 7.355 0.995 RESID 140 (W): N 119.700 119.700 119.584 0.116 RESID 140 (W): HA 4.940 4.940 4.781 0.159 RESID 140 (W): C 176.200 176.200 176.609 -0.409 RESID 140 (W): CA 54.900 54.900 56.035 -1.135 RESID 140 (W): CB 30.000 30.000 29.961 0.039 RESID 140 (W): H 7.850 7.850 7.693 0.157 RESID 141 (S): N 116.100 116.100 115.810 0.290 RESID 141 (S): HA 4.220 4.220 4.575 -0.355 RESID 141 (S): C 175.200 175.200 174.707 0.493 RESID 141 (S): CA 59.800 59.800 57.466 2.334 RESID 141 (S): CB 64.600 64.600 64.452 0.148 RESID 141 (S): H 8.080 8.080 7.824 0.256 RESID 142 (E): N 121.200 121.200 124.593 -3.393 RESID 142 (E): HA 4.430 4.430 4.232 0.198 RESID 142 (E): C 176.200 176.200 175.127 1.073 RESID 142 (E): CA 56.100 56.100 58.182 -2.082 RESID 142 (E): CB 30.500 30.500 28.616 1.884 RESID 142 (E): H 8.020 8.020 8.834 -0.814 RESID 143 (D): N 121.400 121.400 123.900 -2.500 RESID 143 (D): HA 4.620 4.620 4.641 -0.021 RESID 143 (D): C 176.100 176.100 176.721 -0.621 RESID 143 (D): CA 54.800 54.800 54.761 0.039 RESID 143 (D): CB 41.200 41.200 42.042 -0.842 RESID 143 (D): H 8.370 8.370 8.333 0.037 RESID 144 (N): N 119.300 119.300 117.444 1.856 RESID 144 (N): HA 4.760 4.760 4.764 -0.004 RESID 144 (N): C 175.200 175.200 173.994 1.206 RESID 144 (N): CA 53.200 53.200 53.349 -0.149 RESID 144 (N): CB 39.000 39.000 39.620 -0.620 RESID 144 (N): H 8.400 8.400 8.650 -0.250 RESID 145 (A): N 124.300 124.300 122.723 1.577 RESID 145 (A): HA 4.310 4.310 4.547 -0.237 RESID 145 (A): C 177.700 177.700 176.357 1.343 RESID 145 (A): CA 53.300 53.300 51.599 1.701 RESID 145 (A): CB 19.200 19.200 21.552 -2.352 RESID 145 (A): H 8.240 8.240 7.188 1.052 RESID 146 (D): N 119.200 119.200 117.508 1.692 RESID 146 (D): HA 4.670 4.670 4.310 0.360 RESID 146 (D): C 176.400 176.400 175.707 0.693 RESID 146 (D): CA 54.400 54.400 56.588 -2.188 RESID 146 (D): CB 41.200 41.200 40.369 0.831 RESID 146 (D): H 8.340 8.340 8.892 -0.552 RESID 147 (S): N 116.100 116.100 116.512 -0.412 RESID 147 (S): HA 4.450 4.450 4.463 -0.013 RESID 147 (S): C 175.200 175.200 175.319 -0.119 RESID 147 (S): CA 58.900 58.900 58.855 0.045 RESID 147 (S): CB 64.100 64.100 62.787 1.313 RESID 147 (S): H 8.220 8.220 7.934 0.286 RESID 148 (G): N 111.200 111.200 113.149 -1.949 RESID 148 (G): C 173.400 173.400 173.508 -0.108 RESID 148 (G): CA 45.500 45.500 45.170 0.330 RESID 148 (G): H 8.470 8.470 8.087 0.383 N HA C CA CB H RESID 3 (S): 1.530 0.369 ----- 0.723 3.451 0.751 RESID 4 (T): ----- -0.158 -0.005 0.167 -0.620 ----- RESID 5 (K): -1.287 0.084 -0.842 -1.142 -0.035 -0.255 RESID 6 (K): 3.750 0.065 0.942 0.495 0.685 0.426 RESID 7 (L): 5.728 0.018 -0.135 -1.369 -0.512 -0.143 RESID 8 (H): 5.305 0.168 0.107 0.958 0.105 0.438 RESID 9 (K): -1.165 0.137 0.309 0.076 1.055 -0.078 RESID 10 (E): -0.669 0.077 -1.351 0.604 1.411 0.614 RESID 11 (P): ----- 0.237 -0.136 0.009 1.009 ----- RESID 12 (A): -6.307 -0.269 -0.348 1.255 1.293 -0.908 RESID 13 (T): -4.972 -0.028 0.940 -0.669 -0.925 0.030 RESID 14 (L): -1.364 -0.138 0.933 1.226 -0.315 0.307 RESID 15 (I): 0.589 -0.107 -0.234 1.705 -0.983 -0.213 RESID 16 (K): -3.412 -0.195 -0.323 2.327 -1.177 -0.261 RESID 17 (A): 3.079 0.039 -1.000 0.690 -1.073 0.829 RESID 18 (I): -0.125 -0.226 -1.507 1.707 -0.906 -0.570 RESID 19 (D): 3.643 -0.035 -0.430 -0.414 -3.124 0.141 RESID 20 (G): -4.130 ----- -1.875 0.130 ----- -0.138 RESID 21 (D): -9.176 0.155 -0.726 -2.687 -1.273 -0.332 RESID 22 (T): -5.215 0.414 0.163 -1.820 2.192 -0.305 RESID 23 (V): -2.899 -0.147 -1.256 0.263 0.789 -0.104 RESID 24 (K): 4.355 0.287 0.209 0.538 0.103 0.429 RESID 25 (L): 4.225 0.231 -0.290 0.214 0.384 0.253 RESID 26 (M): 2.539 0.030 0.746 -0.559 -2.211 0.631 RESID 27 (Y): 0.408 0.171 -1.198 0.033 1.044 -0.367 RESID 28 (K): -0.410 -0.137 0.922 -0.009 -0.772 0.160 RESID 29 (G): -0.033 ----- -0.648 0.552 ----- -0.167 RESID 30 (Q): -0.253 0.128 -0.187 0.162 2.157 -0.185 RESID 31 (P): ----- 0.130 1.144 -0.770 -0.185 ----- RESID 32 (M): 0.057 -0.281 0.379 0.693 -0.159 0.165 RESID 33 (T): 0.687 -0.459 -0.779 1.249 -0.569 0.421 RESID 34 (F): -0.386 -0.379 -0.675 0.374 -0.952 0.011 RESID 35 (R): 3.533 -0.038 1.116 -2.437 -2.059 0.470 RESID 38 (L): ----- 0.112 -1.294 0.665 -1.198 ----- RESID 39 (V): -5.869 0.996 1.483 -1.243 0.366 -0.179 RESID 40 (D): 1.877 0.206 -0.085 0.579 -0.947 -0.289 RESID 41 (T): 2.433 0.233 ----- -0.467 -0.355 0.206 RESID 42 (P): ----- -0.031 ----- -0.723 1.387 ----- RESID 50 (G): ----- ----- 4.816 ----- ----- ----- RESID 51 (V): -0.157 0.084 2.883 0.122 ----- -0.267 RESID 54 (Y): ----- ----- -0.595 ----- ----- ----- RESID 55 (G): 0.147 ----- 2.306 5.190 ----- 0.655 RESID 57 (E): ----- -0.224 1.846 7.090 ----- ----- RESID 58 (A): 1.471 0.122 -0.934 -0.039 -0.126 0.139 RESID 59 (S): -2.433 -0.542 0.480 0.562 -0.092 -0.224 RESID 60 (A): -1.352 -0.253 -0.146 0.557 -0.259 0.798 RESID 61 (F): 1.995 -0.210 0.696 0.741 0.377 -0.727 RESID 62 (T): 4.179 -0.146 -0.846 0.389 -0.238 -0.110 RESID 63 (K): -1.457 -0.357 -1.858 0.776 0.815 0.437 RESID 64 (K): -1.903 -0.308 -0.548 0.535 -0.257 -0.107 RESID 65 (M): -0.938 -0.258 1.060 0.854 -0.316 0.123 RESID 66 (V): -6.679 0.313 -0.433 -0.605 -0.492 0.369 RESID 67 (E): 2.264 -0.163 0.381 0.322 -0.761 0.734 RESID 68 (N): -1.994 -0.072 0.319 -0.281 -0.447 -0.268 RESID 69 (A): -1.449 0.036 -0.225 -0.816 -0.397 -0.222 RESID 70 (K): 4.314 0.237 1.125 0.097 -0.621 1.540 RESID 71 (K): 4.935 0.170 0.054 0.133 0.268 1.421 RESID 72 (I): 4.554 -0.009 0.476 -1.431 -1.676 0.226 RESID 73 (E): -3.866 -0.028 -0.724 -0.479 2.351 -0.217 RESID 74 (V): -0.556 -0.189 -0.365 -0.194 1.397 0.538 RESID 75 (E): -1.192 0.111 -0.051 0.538 3.808 -0.281 RESID 76 (F): -1.022 -0.389 -0.465 0.765 -0.350 0.162 RESID 77 (D): 0.759 0.276 0.972 -2.071 -0.564 0.637 RESID 78 (K): -0.116 -0.112 -0.099 -0.123 0.929 1.840 RESID 79 (G): 2.081 ----- -0.091 0.002 ----- 0.857 RESID 80 (Q): 3.865 -0.283 1.045 1.396 -0.827 0.116 RESID 81 (R): -1.340 0.349 0.764 -0.080 1.217 0.056 RESID 82 (T): 0.722 0.829 1.379 -0.830 0.272 -0.009 RESID 83 (D): -1.069 0.056 0.924 -1.481 -0.708 -0.335 RESID 85 (Y): 2.568 0.123 -0.486 -0.761 -0.413 -0.278 RESID 86 (G): 2.766 ----- 0.449 0.534 ----- 0.302 RESID 87 (R): -0.853 0.169 -0.017 -0.722 0.055 0.717 RESID 88 (G): -3.574 ----- -1.175 0.352 ----- 0.353 RESID 89 (L): -2.574 -0.170 -0.974 -1.148 1.494 -0.431 RESID 90 (A): -5.101 -0.082 1.014 0.460 1.250 -0.310 RESID 91 (Y): 2.661 0.017 -1.111 -1.001 -1.525 0.071 RESID 92 (I): -1.983 0.080 -1.593 -1.640 -0.709 -1.656 RESID 93 (Y): -0.962 -0.121 -0.812 0.407 0.927 0.180 RESID 94 (A): -0.912 0.009 -1.297 -0.186 1.484 0.110 RESID 95 (D): 4.871 0.274 -0.312 1.690 0.892 0.470 RESID 96 (G): -0.550 ----- -0.704 0.458 ----- 0.630 RESID 97 (K): -1.359 0.234 0.505 -0.741 0.099 -0.277 RESID 98 (M): 0.131 -0.125 0.832 -0.148 2.412 0.377 RESID 99 (V): -24.206 0.153 -0.519 -0.353 0.874 1.105 RESID 100 (N): -9.407 -0.198 -2.987 -0.052 -3.069 1.831 RESID 101 (E): -8.210 -0.238 -1.899 0.155 0.689 -1.966 RESID 102 (A): 0.126 -0.031 -0.436 0.068 -0.376 -0.452 RESID 103 (L): -2.370 -0.732 -0.114 -0.251 3.836 -0.493 RESID 104 (V): -2.804 -0.132 1.277 -0.875 0.073 -0.948 RESID 105 (R): 5.195 -0.339 -1.695 -0.031 -0.841 0.514 RESID 106 (Q): -6.576 -0.069 -0.097 -0.684 -1.307 -0.793 RESID 107 (G): 0.166 ----- -1.761 0.221 ----- 0.171 RESID 108 (L): -2.733 -0.313 -3.292 -1.395 -0.138 -0.831 RESID 109 (A): -7.183 -0.063 -0.410 -1.017 3.107 -0.763 RESID 110 (K): 0.558 0.183 0.227 -0.587 -0.410 -0.830 RESID 111 (V): 2.517 0.438 1.327 1.004 -2.230 -0.086 RESID 112 (A): 2.745 -0.077 -2.590 0.870 2.919 -0.666 RESID 114 (V): -0.625 -0.176 -0.970 -0.506 -1.380 -0.505 RESID 115 (Y): 2.619 0.340 0.153 -1.665 -0.703 0.728 RESID 116 (K): -1.437 -0.490 -0.679 0.677 -0.354 -0.047 RESID 117 (P): ----- 0.025 -0.367 1.094 0.421 ----- RESID 118 (N): 7.514 0.419 0.375 -1.606 -1.280 0.994 RESID 119 (N): -1.765 0.063 3.223 -1.287 -0.024 -0.096 RESID 120 (T): 5.894 -0.647 1.472 5.129 -3.071 1.766 RESID 121 (H): -5.857 0.615 -0.769 -1.455 -0.928 -1.334 RESID 122 (E): -1.548 -0.194 -0.901 0.163 0.416 -1.305 RESID 123 (Q): -0.991 -0.081 0.021 0.869 -0.909 0.378 RESID 124 (L): 1.031 -0.016 0.252 0.855 0.742 0.026 RESID 125 (L): -0.536 0.099 0.051 0.717 -0.365 -0.503 RESID 126 (R): 0.293 0.218 1.233 0.422 -0.856 0.283 RESID 127 (K): 2.457 0.181 0.939 0.445 -0.563 -0.078 RESID 128 (S): 2.929 0.211 -0.755 0.898 -0.314 -0.350 RESID 129 (E): 2.378 -0.057 -0.674 0.068 1.209 0.513 RESID 130 (A): -2.549 0.026 1.090 -0.143 -0.297 0.013 RESID 131 (Q): 0.035 0.055 -0.982 0.203 -0.399 -0.781 RESID 132 (A): 1.446 -0.039 0.167 0.445 0.102 0.011 RESID 133 (K): -0.650 -0.118 1.223 0.245 0.175 0.424 RESID 134 (K): 4.615 -0.193 0.404 0.559 0.271 -0.024 RESID 135 (E): -0.793 -0.329 -1.235 1.006 -0.009 -0.167 RESID 136 (K): 0.037 -0.561 -1.208 0.007 -0.967 0.258 RESID 137 (L): -0.191 -0.058 0.088 0.122 1.313 -0.034 RESID 138 (N): -0.704 -0.637 -1.266 0.593 0.568 0.170 RESID 139 (I): 9.820 -0.637 0.801 3.309 -0.545 0.995 RESID 140 (W): 0.116 0.159 -0.409 -1.135 0.039 0.157 RESID 141 (S): 0.290 -0.355 0.493 2.334 0.148 0.256 RESID 142 (E): -3.393 0.198 1.073 -2.082 1.884 -0.814 RESID 143 (D): -2.500 -0.021 -0.621 0.039 -0.842 0.037 RESID 144 (N): 1.856 -0.004 1.206 -0.149 -0.620 -0.250 RESID 145 (A): 1.577 -0.237 1.343 1.701 -2.352 1.052 RESID 146 (D): 1.692 0.360 0.693 -2.188 0.831 -0.552 RESID 147 (S): -0.412 -0.013 -0.119 0.045 1.313 0.286 RESID 148 (G): -1.949 ----- -0.108 0.330 ----- 0.383 DATA CS_STAT_INFO N RMS: 3.973 ppm Count: 124 Average Difference: 0.259 +/- 3.980 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 140 Average Difference: 0.015 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 130 Average Difference: 0.046 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 131 Average Difference: -0.142 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 120 Average Difference: -0.024 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 124 Average Difference: -0.061 +/- 0.628 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 117.128 3.172 RESID 2 (T): HA 4.430 4.430 4.551 -0.121 RESID 2 (T): C 174.400 174.400 174.196 0.204 RESID 2 (T): CA 62.100 62.100 61.952 0.148 RESID 2 (T): CB 69.900 69.900 69.319 0.581 RESID 2 (T): H 8.320 8.320 8.264 0.056 RESID 3 (S): N 118.700 118.700 118.510 0.190 RESID 3 (S): HA 5.000 5.000 4.675 0.325 RESID 3 (S): CA 58.400 58.400 58.138 0.262 RESID 3 (S): CB 68.800 68.800 65.178 3.622 RESID 3 (S): H 8.520 8.520 8.368 0.152 RESID 4 (T): HA 4.380 4.380 4.467 -0.087 RESID 4 (T): C 174.400 174.400 174.230 0.170 RESID 4 (T): CA 62.000 62.000 62.312 -0.312 RESID 4 (T): CB 69.700 69.700 68.125 1.575 RESID 5 (K): N 124.000 124.000 123.150 0.850 RESID 5 (K): HA 4.370 4.370 3.909 0.461 RESID 5 (K): C 176.100 176.100 174.736 1.364 RESID 5 (K): CA 56.500 56.500 57.477 -0.977 RESID 5 (K): CB 32.900 32.900 32.246 0.654 RESID 5 (K): H 8.320 8.320 8.104 0.216 RESID 6 (K): N 122.500 122.500 118.205 4.295 RESID 6 (K): HA 4.400 4.400 4.498 -0.098 RESID 6 (K): C 176.200 176.200 176.942 -0.742 RESID 6 (K): CA 55.900 55.900 55.482 0.418 RESID 6 (K): CB 33.600 33.600 33.392 0.208 RESID 6 (K): H 8.220 8.220 8.034 0.186 RESID 7 (L): N 122.200 122.200 119.362 2.838 RESID 7 (L): HA 4.550 4.550 4.734 -0.184 RESID 7 (L): C 176.600 176.600 176.922 -0.322 RESID 7 (L): CA 54.800 54.800 55.914 -1.114 RESID 7 (L): CB 41.500 41.500 42.194 -0.694 RESID 7 (L): H 8.340 8.340 8.287 0.053 RESID 8 (H): N 119.200 119.200 117.112 2.088 RESID 8 (H): HA 4.990 4.990 5.031 -0.041 RESID 8 (H): C 173.700 173.700 173.573 0.127 RESID 8 (H): CA 55.300 55.300 54.432 0.868 RESID 8 (H): CB 32.200 32.200 32.195 0.005 RESID 8 (H): H 8.860 8.860 8.412 0.448 RESID 9 (K): N 124.000 124.000 121.681 2.319 RESID 9 (K): HA 4.840 4.840 5.165 -0.325 RESID 9 (K): C 176.400 176.400 175.887 0.513 RESID 9 (K): CA 55.700 55.700 55.486 0.214 RESID 9 (K): CB 34.700 34.700 34.091 0.609 RESID 9 (K): H 8.480 8.480 8.606 -0.126 RESID 10 (E): N 123.100 123.100 121.503 1.597 RESID 10 (E): HA 5.060 5.060 4.840 0.220 RESID 10 (E): C 173.200 173.200 174.102 -0.902 RESID 10 (E): CA 53.400 53.400 53.213 0.187 RESID 10 (E): CB 33.000 33.000 33.534 -0.534 RESID 10 (E): H 9.390 9.390 8.763 0.627 RESID 11 (P): HA 4.900 4.900 4.839 0.061 RESID 11 (P): C 175.400 175.400 175.594 -0.194 RESID 11 (P): CA 63.100 63.100 62.917 0.183 RESID 11 (P): CB 33.000 33.000 32.275 0.725 RESID 12 (A): N 119.700 119.700 124.025 -4.325 RESID 12 (A): HA 4.990 4.990 5.601 -0.611 RESID 12 (A): C 175.400 175.400 175.592 -0.192 RESID 12 (A): CA 51.600 51.600 50.836 0.764 RESID 12 (A): CB 24.600 24.600 23.539 1.061 RESID 12 (A): H 8.070 8.070 8.879 -0.809 RESID 13 (T): N 109.100 109.100 114.034 -4.934 RESID 13 (T): HA 4.700 4.700 4.627 0.073 RESID 13 (T): C 174.000 174.000 172.802 1.198 RESID 13 (T): CA 60.700 60.700 61.503 -0.803 RESID 13 (T): CB 71.600 71.600 72.268 -0.668 RESID 13 (T): H 8.090 8.090 8.291 -0.201 RESID 14 (L): N 125.200 125.200 127.226 -2.026 RESID 14 (L): HA 4.140 4.140 4.238 -0.098 RESID 14 (L): C 176.700 176.700 175.542 1.158 RESID 14 (L): CA 56.800 56.800 56.099 0.701 RESID 14 (L): CB 42.900 42.900 42.747 0.153 RESID 14 (L): H 9.150 9.150 8.813 0.337 RESID 15 (I): N 125.200 125.200 125.826 -0.626 RESID 15 (I): HA 4.220 4.220 4.110 0.110 RESID 15 (I): C 175.900 175.900 175.588 0.312 RESID 15 (I): CA 64.300 64.300 62.544 1.756 RESID 15 (I): CB 38.700 38.700 38.971 -0.272 RESID 15 (I): H 8.460 8.460 8.729 -0.269 RESID 16 (K): N 114.100 114.100 118.849 -4.749 RESID 16 (K): HA 4.460 4.460 4.573 -0.113 RESID 16 (K): C 174.000 174.000 173.971 0.029 RESID 16 (K): CA 56.600 56.600 55.087 1.514 RESID 16 (K): CB 35.300 35.300 36.131 -0.831 RESID 16 (K): H 8.050 8.050 8.104 -0.054 RESID 17 (A): N 129.100 129.100 125.967 3.133 RESID 17 (A): HA 4.480 4.480 4.519 -0.039 RESID 17 (A): C 175.700 175.700 176.768 -1.068 RESID 17 (A): CA 52.300 52.300 51.364 0.936 RESID 17 (A): CB 18.200 18.200 19.513 -1.313 RESID 17 (A): H 9.470 9.470 8.545 0.925 RESID 18 (I): N 123.500 123.500 124.861 -1.361 RESID 18 (I): HA 4.110 4.110 4.123 -0.013 RESID 18 (I): C 175.100 175.100 176.511 -1.411 RESID 18 (I): CA 63.200 63.200 63.986 -0.785 RESID 18 (I): CB 37.800 37.800 38.754 -0.954 RESID 18 (I): H 8.070 8.070 8.239 -0.169 RESID 19 (D): N 120.500 120.500 116.031 4.469 RESID 19 (D): HA 4.730 4.730 4.866 -0.136 RESID 19 (D): C 176.800 176.800 176.721 0.079 RESID 19 (D): CA 53.400 53.400 53.437 -0.037 RESID 19 (D): CB 40.100 40.100 43.933 -3.833 RESID 19 (D): H 8.290 8.290 8.101 0.189 RESID 20 (G): N 103.500 103.500 107.205 -3.705 RESID 20 (G): C 173.300 173.300 175.197 -1.897 RESID 20 (G): CA 47.700 47.700 47.219 0.481 RESID 20 (G): H 8.460 8.460 8.650 -0.190 RESID 21 (D): N 111.200 111.200 118.400 -7.200 RESID 21 (D): HA 4.850 4.850 4.613 0.237 RESID 21 (D): C 175.300 175.300 175.799 -0.499 RESID 21 (D): CA 52.100 52.100 54.509 -2.409 RESID 21 (D): CB 40.600 40.600 41.356 -0.756 RESID 21 (D): H 7.640 7.640 7.895 -0.255 RESID 22 (T): N 113.200 113.200 116.945 -3.745 RESID 22 (T): HA 5.700 5.700 5.541 0.159 RESID 22 (T): C 174.000 174.000 173.768 0.232 RESID 22 (T): CA 61.000 61.000 61.976 -0.976 RESID 22 (T): CB 71.800 71.800 70.571 1.229 RESID 22 (T): H 7.610 7.610 7.655 -0.045 RESID 23 (V): N 118.000 118.000 121.364 -3.364 RESID 23 (V): HA 4.620 4.620 4.740 -0.120 RESID 23 (V): C 172.100 172.100 173.416 -1.316 RESID 23 (V): CA 60.100 60.100 59.829 0.271 RESID 23 (V): CB 36.200 36.200 35.377 0.824 RESID 23 (V): H 8.910 8.910 8.546 0.364 RESID 24 (K): N 127.000 127.000 123.307 3.693 RESID 24 (K): HA 5.440 5.440 5.314 0.126 RESID 24 (K): C 175.200 175.200 174.945 0.255 RESID 24 (K): CA 55.600 55.600 55.037 0.563 RESID 24 (K): CB 34.400 34.400 34.314 0.086 RESID 24 (K): H 9.470 9.470 8.992 0.478 RESID 25 (L): N 127.000 127.000 122.761 4.239 RESID 25 (L): HA 5.210 5.210 4.974 0.236 RESID 25 (L): C 174.500 174.500 174.749 -0.249 RESID 25 (L): CA 53.100 53.100 52.923 0.177 RESID 25 (L): CB 45.500 45.500 45.191 0.309 RESID 25 (L): H 9.380 9.380 9.105 0.275 RESID 26 (M): N 122.000 122.000 119.972 2.028 RESID 26 (M): HA 4.880 4.880 4.885 -0.005 RESID 26 (M): C 175.100 175.100 174.536 0.564 RESID 26 (M): CA 54.700 54.700 55.095 -0.395 RESID 26 (M): CB 31.400 31.400 33.326 -1.926 RESID 26 (M): H 9.530 9.530 8.984 0.546 RESID 27 (Y): N 129.600 129.600 129.939 -0.339 RESID 27 (Y): HA 5.050 5.050 4.877 0.173 RESID 27 (Y): C 173.900 173.900 175.301 -1.401 RESID 27 (Y): CA 57.000 57.000 56.325 0.675 RESID 27 (Y): CB 41.700 41.700 38.841 2.859 RESID 27 (Y): H 9.040 9.040 9.448 -0.408 RESID 28 (K): N 127.600 127.600 128.574 -0.974 RESID 28 (K): HA 3.590 3.590 3.774 -0.184 RESID 28 (K): C 176.900 176.900 175.791 1.109 RESID 28 (K): CA 57.100 57.100 57.459 -0.359 RESID 28 (K): CB 29.700 29.700 30.460 -0.760 RESID 28 (K): H 9.310 9.310 8.619 0.691 RESID 29 (G): N 102.400 102.400 102.839 -0.439 RESID 29 (G): C 173.600 173.600 174.459 -0.859 RESID 29 (G): CA 45.600 45.600 44.881 0.719 RESID 29 (G): H 8.450 8.450 8.551 -0.101 RESID 30 (Q): N 119.300 119.300 121.113 -1.813 RESID 30 (Q): HA 5.030 5.030 4.860 0.170 RESID 30 (Q): C 173.200 173.200 173.680 -0.480 RESID 30 (Q): CA 52.200 52.200 52.310 -0.110 RESID 30 (Q): CB 31.200 31.200 29.144 2.056 RESID 30 (Q): H 7.820 7.820 7.963 -0.143 RESID 31 (P): HA 4.880 4.880 4.978 -0.098 RESID 31 (P): C 177.400 177.400 176.121 1.279 RESID 31 (P): CA 62.600 62.600 62.945 -0.345 RESID 31 (P): CB 31.900 31.900 32.133 -0.233 RESID 32 (M): N 125.700 125.700 125.261 0.439 RESID 32 (M): HA 4.670 4.670 4.913 -0.243 RESID 32 (M): C 174.600 174.600 174.231 0.369 RESID 32 (M): CA 55.800 55.800 55.025 0.775 RESID 32 (M): CB 37.200 37.200 37.347 -0.147 RESID 32 (M): H 9.570 9.570 9.363 0.207 RESID 33 (T): N 123.600 123.600 121.372 2.228 RESID 33 (T): HA 4.510 4.510 5.111 -0.601 RESID 33 (T): C 173.100 173.100 174.195 -1.095 RESID 33 (T): CA 64.300 64.300 62.880 1.420 RESID 33 (T): CB 68.800 68.800 69.587 -0.787 RESID 33 (T): H 8.990 8.990 8.715 0.275 RESID 34 (F): N 126.100 126.100 125.450 0.650 RESID 34 (F): HA 4.890 4.890 5.334 -0.444 RESID 34 (F): C 173.400 173.400 174.350 -0.950 RESID 34 (F): CA 57.300 57.300 56.605 0.695 RESID 34 (F): CB 41.900 41.900 42.649 -0.749 RESID 34 (F): H 9.610 9.610 9.553 0.057 RESID 35 (R): N 124.200 124.200 118.137 6.063 RESID 35 (R): HA 5.080 5.080 5.345 -0.265 RESID 35 (R): C 174.600 174.600 174.099 0.501 RESID 35 (R): CA 52.100 52.100 54.494 -2.394 RESID 35 (R): CB 33.600 33.600 35.395 -1.795 RESID 35 (R): H 9.640 9.640 9.137 0.503 RESID 38 (L): HA 4.330 4.330 4.316 0.014 RESID 38 (L): C 175.200 175.200 176.481 -1.281 RESID 38 (L): CA 56.600 56.600 56.147 0.453 RESID 38 (L): CB 40.100 40.100 41.346 -1.246 RESID 39 (V): N 104.500 104.500 110.678 -6.178 RESID 39 (V): HA 5.580 5.580 5.220 0.360 RESID 39 (V): C 175.600 175.600 174.892 0.708 RESID 39 (V): CA 57.800 57.800 58.966 -1.166 RESID 39 (V): CB 36.400 36.400 35.036 1.364 RESID 39 (V): H 6.920 6.920 7.391 -0.471 RESID 40 (D): N 121.500 121.500 125.113 -3.613 RESID 40 (D): HA 5.260 5.260 5.256 0.004 RESID 40 (D): C 174.600 174.600 176.025 -1.425 RESID 40 (D): CA 54.100 54.100 53.087 1.012 RESID 40 (D): CB 44.100 44.100 44.634 -0.534 RESID 40 (D): H 8.880 8.880 9.142 -0.262 RESID 41 (T): N 118.700 118.700 117.514 1.186 RESID 41 (T): HA 5.020 5.020 4.758 0.262 RESID 41 (T): CA 58.300 58.300 58.978 -0.678 RESID 41 (T): CB 68.900 68.900 68.596 0.304 RESID 41 (T): H 8.520 8.520 9.587 -1.067 RESID 42 (P): HA 4.440 4.440 4.249 0.191 RESID 42 (P): CA 62.200 62.200 63.076 -0.876 RESID 42 (P): CB 32.300 32.300 29.863 2.437 RESID 50 (G): C 179.800 179.800 173.315 6.485 RESID 51 (V): N 119.200 119.200 122.171 -2.971 RESID 51 (V): HA 4.160 4.160 4.269 -0.109 RESID 51 (V): C 178.600 178.600 175.145 3.455 RESID 51 (V): CA 63.500 63.500 62.421 1.079 RESID 51 (V): H 7.820 7.820 8.253 -0.433 RESID 54 (Y): C 176.300 176.300 175.348 0.952 RESID 55 (G): N 108.900 108.900 111.239 -2.339 RESID 55 (G): C 174.300 174.300 172.143 2.157 RESID 55 (G): CA 48.400 48.400 44.092 4.308 RESID 55 (G): H 8.810 8.810 8.180 0.630 RESID 57 (E): HA 4.010 4.010 4.731 -0.721 RESID 57 (E): C 179.500 179.500 176.967 2.533 RESID 57 (E): CA 61.700 61.700 54.298 7.402 RESID 58 (A): N 125.000 125.000 126.986 -1.986 RESID 58 (A): HA 4.170 4.170 4.158 0.012 RESID 58 (A): C 178.700 178.700 179.493 -0.793 RESID 58 (A): CA 55.800 55.800 55.422 0.378 RESID 58 (A): CB 18.200 18.200 18.512 -0.312 RESID 58 (A): H 8.940 8.940 8.765 0.175 RESID 59 (S): N 111.900 111.900 115.050 -3.150 RESID 59 (S): HA 3.740 3.740 4.284 -0.544 RESID 59 (S): C 177.100 177.100 176.693 0.407 RESID 59 (S): CA 62.000 62.000 61.009 0.991 RESID 59 (S): CB 62.900 62.900 62.343 0.557 RESID 59 (S): H 8.340 8.340 8.195 0.145 RESID 60 (A): N 122.900 122.900 123.393 -0.493 RESID 60 (A): HA 4.070 4.070 4.110 -0.040 RESID 60 (A): C 179.100 179.100 179.292 -0.192 RESID 60 (A): CA 55.100 55.100 54.672 0.428 RESID 60 (A): CB 18.200 18.200 18.005 0.195 RESID 60 (A): H 8.440 8.440 8.150 0.290 RESID 61 (F): N 121.700 121.700 119.416 2.284 RESID 61 (F): HA 4.050 4.050 4.127 -0.077 RESID 61 (F): C 178.100 178.100 177.397 0.703 RESID 61 (F): CA 61.800 61.800 61.959 -0.160 RESID 61 (F): CB 39.800 39.800 39.369 0.431 RESID 61 (F): H 8.190 8.190 8.060 0.130 RESID 62 (T): N 120.200 120.200 116.126 4.074 RESID 62 (T): HA 3.560 3.560 3.811 -0.251 RESID 62 (T): C 175.300 175.300 176.386 -1.086 RESID 62 (T): CA 67.600 67.600 67.182 0.418 RESID 62 (T): CB 68.400 68.400 68.650 -0.250 RESID 62 (T): H 8.540 8.540 8.756 -0.216 RESID 63 (K): N 120.000 120.000 121.557 -1.557 RESID 63 (K): HA 3.560 3.560 3.898 -0.338 RESID 63 (K): C 176.800 176.800 178.706 -1.906 RESID 63 (K): CA 60.400 60.400 59.673 0.727 RESID 63 (K): CB 33.300 33.300 32.477 0.823 RESID 63 (K): H 7.910 7.910 7.914 -0.004 RESID 64 (K): N 117.200 117.200 117.569 -0.369 RESID 64 (K): HA 3.940 3.940 4.017 -0.077 RESID 64 (K): C 178.700 178.700 179.281 -0.581 RESID 64 (K): CA 59.200 59.200 59.250 -0.050 RESID 64 (K): CB 31.900 31.900 32.491 -0.591 RESID 64 (K): H 8.000 8.000 8.147 -0.147 RESID 65 (M): N 116.200 116.200 117.422 -1.222 RESID 65 (M): HA 3.890 3.890 4.176 -0.286 RESID 65 (M): C 179.200 179.200 178.293 0.907 RESID 65 (M): CA 59.800 59.800 58.727 1.073 RESID 65 (M): CB 32.200 32.200 32.699 -0.499 RESID 65 (M): H 7.680 7.680 7.811 -0.131 RESID 66 (V): N 107.700 107.700 114.334 -6.634 RESID 66 (V): HA 4.150 4.150 3.849 0.301 RESID 66 (V): C 177.500 177.500 177.389 0.111 RESID 66 (V): CA 64.300 64.300 64.905 -0.605 RESID 66 (V): CB 31.100 31.100 31.747 -0.647 RESID 66 (V): H 8.220 8.220 7.751 0.469 RESID 67 (E): N 121.000 121.000 118.146 2.854 RESID 67 (E): HA 3.960 3.960 4.152 -0.192 RESID 67 (E): C 178.000 178.000 177.616 0.384 RESID 67 (E): CA 59.200 59.200 58.477 0.723 RESID 67 (E): CB 29.100 29.100 29.853 -0.753 RESID 67 (E): H 8.750 8.750 7.937 0.813 RESID 68 (N): N 113.400 113.400 116.246 -2.846 RESID 68 (N): HA 4.660 4.660 4.667 -0.007 RESID 68 (N): C 174.600 174.600 174.554 0.046 RESID 68 (N): CA 53.400 53.400 54.398 -0.998 RESID 68 (N): CB 38.900 38.900 39.495 -0.595 RESID 68 (N): H 7.400 7.400 7.655 -0.255 RESID 69 (A): N 121.100 121.100 122.368 -1.268 RESID 69 (A): HA 4.490 4.490 4.271 0.219 RESID 69 (A): C 177.800 177.800 177.196 0.604 RESID 69 (A): CA 51.400 51.400 52.431 -1.031 RESID 69 (A): CB 19.200 19.200 19.117 0.083 RESID 69 (A): H 6.680 6.680 7.229 -0.549 RESID 70 (K): N 125.700 125.700 122.081 3.619 RESID 70 (K): HA 4.370 4.370 4.321 0.049 RESID 70 (K): C 177.800 177.800 177.541 0.259 RESID 70 (K): CA 57.800 57.800 56.979 0.821 RESID 70 (K): CB 32.000 32.000 33.189 -1.189 RESID 70 (K): H 10.130 10.130 8.741 1.389 RESID 71 (K): N 121.300 121.300 119.233 2.067 RESID 71 (K): HA 4.660 4.660 4.531 0.129 RESID 71 (K): C 174.600 174.600 174.870 -0.270 RESID 71 (K): CA 55.500 55.500 55.881 -0.381 RESID 71 (K): CB 35.400 35.400 33.278 2.122 RESID 71 (K): H 8.920 8.920 7.464 1.456 RESID 72 (I): N 128.900 128.900 126.506 2.394 RESID 72 (I): HA 5.240 5.240 5.172 0.068 RESID 72 (I): C 175.300 175.300 175.019 0.281 RESID 72 (I): CA 58.700 58.700 60.189 -1.489 RESID 72 (I): CB 38.100 38.100 39.586 -1.486 RESID 72 (I): H 8.960 8.960 8.696 0.264 RESID 73 (E): N 123.100 123.100 126.718 -3.618 RESID 73 (E): HA 5.240 5.240 5.373 -0.133 RESID 73 (E): C 174.900 174.900 175.525 -0.625 RESID 73 (E): CA 53.600 53.600 54.347 -0.747 RESID 73 (E): CB 36.200 36.200 33.861 2.339 RESID 73 (E): H 8.810 8.810 9.043 -0.233 RESID 74 (V): N 117.300 117.300 118.155 -0.855 RESID 74 (V): HA 4.550 4.550 4.714 -0.164 RESID 74 (V): C 174.000 174.000 174.405 -0.405 RESID 74 (V): CA 59.500 59.500 59.720 -0.220 RESID 74 (V): CB 34.200 34.200 33.029 1.171 RESID 74 (V): H 9.510 9.510 9.086 0.424 RESID 75 (E): N 126.900 126.900 127.596 -0.696 RESID 75 (E): HA 5.160 5.160 5.298 -0.138 RESID 75 (E): C 175.600 175.600 175.783 -0.183 RESID 75 (E): CA 54.500 54.500 53.761 0.739 RESID 75 (E): CB 35.900 35.900 32.543 3.357 RESID 75 (E): H 8.860 8.860 9.076 -0.216 RESID 76 (F): N 126.400 126.400 127.590 -1.190 RESID 76 (F): HA 4.740 4.740 5.605 -0.865 RESID 76 (F): C 175.600 175.600 176.103 -0.503 RESID 76 (F): CA 59.500 59.500 59.099 0.401 RESID 76 (F): CB 39.700 39.700 39.995 -0.295 RESID 76 (F): H 8.770 8.770 9.036 -0.266 RESID 77 (D): N 123.000 123.000 121.921 1.079 RESID 77 (D): HA 5.310 5.310 5.088 0.222 RESID 77 (D): C 177.600 177.600 176.803 0.797 RESID 77 (D): CA 51.800 51.800 52.832 -1.032 RESID 77 (D): CB 42.900 42.900 45.074 -2.174 RESID 77 (D): H 9.310 9.310 8.576 0.734 RESID 78 (K): N 119.100 119.100 119.285 -0.185 RESID 78 (K): HA 4.240 4.240 4.104 0.136 RESID 78 (K): C 177.100 177.100 176.447 0.653 RESID 78 (K): CA 57.700 57.700 57.273 0.427 RESID 78 (K): CB 33.400 33.400 31.556 1.844 RESID 78 (K): H 10.360 10.360 8.969 1.391 RESID 79 (G): N 111.100 111.100 104.216 6.884 RESID 79 (G): C 173.600 173.600 174.540 -0.940 RESID 79 (G): CA 44.500 44.500 45.578 -1.078 RESID 79 (G): H 8.680 8.680 8.345 0.335 RESID 80 (Q): N 124.800 124.800 119.236 5.564 RESID 80 (Q): HA 4.140 4.140 4.725 -0.585 RESID 80 (Q): C 176.900 176.900 174.849 2.051 RESID 80 (Q): CA 57.200 57.200 54.147 3.053 RESID 80 (Q): CB 29.200 29.200 31.571 -2.371 RESID 80 (Q): H 8.800 8.800 7.778 1.022 RESID 81 (R): N 120.700 120.700 118.300 2.400 RESID 81 (R): HA 4.620 4.620 4.392 0.228 RESID 81 (R): C 176.200 176.200 174.483 1.717 RESID 81 (R): CA 57.500 57.500 57.304 0.195 RESID 81 (R): CB 32.000 32.000 31.841 0.159 RESID 81 (R): H 8.640 8.640 8.497 0.143 RESID 82 (T): N 107.900 107.900 108.929 -1.029 RESID 82 (T): HA 5.540 5.540 4.908 0.632 RESID 82 (T): C 174.600 174.600 173.566 1.034 RESID 82 (T): CA 58.400 58.400 60.413 -2.013 RESID 82 (T): CB 72.500 72.500 71.486 1.014 RESID 82 (T): H 7.300 7.300 7.432 -0.132 RESID 83 (D): N 121.300 121.300 122.309 -1.009 RESID 83 (D): HA 4.660 4.660 4.799 -0.139 RESID 83 (D): C 179.000 179.000 177.954 1.046 RESID 83 (D): CA 51.700 51.700 52.508 -0.808 RESID 83 (D): CB 42.100 42.100 43.218 -1.118 RESID 83 (D): H 8.590 8.590 8.914 -0.324 RESID 85 (Y): N 119.300 119.300 117.871 1.429 RESID 85 (Y): HA 4.600 4.600 4.444 0.156 RESID 85 (Y): C 176.100 176.100 176.172 -0.072 RESID 85 (Y): CA 57.100 57.100 57.985 -0.885 RESID 85 (Y): CB 37.900 37.900 38.056 -0.156 RESID 85 (Y): H 7.650 7.650 7.626 0.024 RESID 86 (G): N 108.500 108.500 107.018 1.482 RESID 86 (G): C 174.400 174.400 173.837 0.563 RESID 86 (G): CA 45.400 45.400 45.290 0.110 RESID 86 (G): H 8.120 8.120 7.966 0.154 RESID 87 (R): N 121.600 121.600 119.959 1.641 RESID 87 (R): HA 4.430 4.430 4.779 -0.349 RESID 87 (R): C 177.000 177.000 176.435 0.565 RESID 87 (R): CA 55.300 55.300 54.508 0.792 RESID 87 (R): CB 30.000 30.000 31.729 -1.728 RESID 87 (R): H 8.600 8.600 7.457 1.143 RESID 88 (G): N 108.000 108.000 110.281 -2.281 RESID 88 (G): C 171.800 171.800 172.695 -0.895 RESID 88 (G): CA 44.800 44.800 44.647 0.153 RESID 88 (G): H 8.780 8.780 8.736 0.044 RESID 89 (L): N 125.100 125.100 126.386 -1.286 RESID 89 (L): HA 5.190 5.190 5.258 -0.068 RESID 89 (L): C 174.800 174.800 175.763 -0.963 RESID 89 (L): CA 52.800 52.800 53.701 -0.901 RESID 89 (L): CB 42.900 42.900 41.895 1.005 RESID 89 (L): H 8.220 8.220 8.547 -0.327 RESID 90 (A): N 119.900 119.900 124.613 -4.713 RESID 90 (A): HA 4.790 4.790 4.953 -0.163 RESID 90 (A): C 177.000 177.000 175.961 1.039 RESID 90 (A): CA 50.800 50.800 50.677 0.123 RESID 90 (A): CB 23.700 23.700 22.300 1.400 RESID 90 (A): H 7.400 7.400 8.038 -0.638 RESID 91 (Y): N 122.400 122.400 121.227 1.173 RESID 91 (Y): HA 4.650 4.650 4.506 0.144 RESID 91 (Y): C 174.600 174.600 175.507 -0.907 RESID 91 (Y): CA 57.200 57.200 58.520 -1.320 RESID 91 (Y): CB 37.600 37.600 38.992 -1.392 RESID 91 (Y): H 9.000 9.000 9.085 -0.085 RESID 92 (I): N 122.200 122.200 124.985 -2.785 RESID 92 (I): HA 4.950 4.950 4.463 0.487 RESID 92 (I): C 173.700 173.700 175.007 -1.307 RESID 92 (I): CA 58.700 58.700 60.586 -1.886 RESID 92 (I): CB 38.900 38.900 39.129 -0.229 RESID 92 (I): H 7.830 7.830 8.727 -0.897 RESID 93 (Y): N 126.200 126.200 127.544 -1.344 RESID 93 (Y): HA 5.080 5.080 5.339 -0.259 RESID 93 (Y): C 173.900 173.900 174.825 -0.925 RESID 93 (Y): CA 56.500 56.500 56.210 0.290 RESID 93 (Y): CB 41.500 41.500 39.636 1.864 RESID 93 (Y): H 9.540 9.540 9.377 0.163 RESID 94 (A): N 125.700 125.700 126.930 -1.230 RESID 94 (A): HA 4.960 4.960 4.629 0.331 RESID 94 (A): C 175.700 175.700 177.112 -1.412 RESID 94 (A): CA 49.700 49.700 50.261 -0.561 RESID 94 (A): CB 20.900 20.900 19.607 1.293 RESID 94 (A): H 9.230 9.230 9.173 0.057 RESID 95 (D): N 127.600 127.600 125.358 2.242 RESID 95 (D): HA 4.430 4.430 4.300 0.130 RESID 95 (D): C 176.100 176.100 176.227 -0.127 RESID 95 (D): CA 56.500 56.500 55.421 1.079 RESID 95 (D): CB 39.500 39.500 40.415 -0.915 RESID 95 (D): H 9.720 9.720 9.413 0.307 RESID 96 (G): N 103.000 103.000 102.623 0.377 RESID 96 (G): C 173.800 173.800 174.370 -0.570 RESID 96 (G): CA 45.400 45.400 45.208 0.192 RESID 96 (G): H 9.420 9.420 8.386 1.034 RESID 97 (K): N 121.400 121.400 121.537 -0.137 RESID 97 (K): HA 4.670 4.670 4.668 0.002 RESID 97 (K): C 176.000 176.000 175.622 0.378 RESID 97 (K): CA 54.200 54.200 55.037 -0.837 RESID 97 (K): CB 33.100 33.100 33.918 -0.818 RESID 97 (K): H 7.870 7.870 8.107 -0.237 RESID 98 (M): N 127.000 127.000 124.990 2.010 RESID 98 (M): HA 3.780 3.780 4.341 -0.561 RESID 98 (M): C 177.700 177.700 176.974 0.726 RESID 98 (M): CA 56.100 56.100 55.563 0.537 RESID 98 (M): CB 34.700 34.700 32.751 1.949 RESID 98 (M): H 9.280 9.280 8.900 0.380 RESID 99 (V): N 103.700 103.700 127.625 -23.925 RESID 99 (V): HA 3.730 3.730 3.660 0.070 RESID 99 (V): C 177.200 177.200 177.640 -0.440 RESID 99 (V): CA 66.100 66.100 66.135 -0.035 RESID 99 (V): CB 32.400 32.400 31.162 1.238 RESID 99 (V): H 10.190 10.190 8.749 1.441 RESID 100 (N): N 108.600 108.600 117.287 -8.687 RESID 100 (N): HA 4.080 4.080 4.232 -0.152 RESID 100 (N): C 174.200 174.200 177.142 -2.942 RESID 100 (N): CA 57.200 57.200 57.227 -0.027 RESID 100 (N): CB 34.700 34.700 37.829 -3.129 RESID 100 (N): H 9.670 9.670 8.295 1.375 RESID 101 (E): N 112.800 112.800 120.527 -7.727 RESID 101 (E): HA 3.660 3.660 3.966 -0.306 RESID 101 (E): C 176.100 176.100 178.149 -2.049 RESID 101 (E): CA 59.800 59.800 59.490 0.310 RESID 101 (E): CB 30.200 30.200 29.534 0.666 RESID 101 (E): H 6.150 6.150 7.805 -1.655 RESID 102 (A): N 122.600 122.600 122.803 -0.203 RESID 102 (A): HA 4.070 4.070 4.120 -0.050 RESID 102 (A): C 179.800 179.800 179.931 -0.131 RESID 102 (A): CA 55.300 55.300 55.264 0.036 RESID 102 (A): CB 17.900 17.900 18.351 -0.451 RESID 102 (A): H 7.810 7.810 7.746 0.064 RESID 103 (L): N 116.100 116.100 118.919 -2.819 RESID 103 (L): HA 3.280 3.280 3.678 -0.398 RESID 103 (L): C 178.900 178.900 179.058 -0.158 RESID 103 (L): CA 57.800 57.800 57.868 -0.069 RESID 103 (L): CB 45.500 45.500 41.441 4.059 RESID 103 (L): H 8.070 8.070 8.552 -0.482 RESID 104 (V): N 116.600 116.600 118.717 -2.117 RESID 104 (V): HA 3.870 3.870 4.055 -0.185 RESID 104 (V): C 180.300 180.300 179.538 0.762 RESID 104 (V): CA 65.000 65.000 65.421 -0.421 RESID 104 (V): CB 32.000 32.000 31.096 0.904 RESID 104 (V): H 6.890 6.890 7.740 -0.850 RESID 105 (R): N 122.400 122.400 120.618 1.782 RESID 105 (R): HA 4.130 4.130 4.315 -0.185 RESID 105 (R): C 176.000 176.000 178.008 -2.008 RESID 105 (R): CA 57.000 57.000 58.830 -1.830 RESID 105 (R): CB 28.300 28.300 30.191 -1.891 RESID 105 (R): H 9.140 9.140 8.359 0.781 RESID 106 (Q): N 112.000 112.000 116.264 -4.264 RESID 106 (Q): HA 4.320 4.320 4.211 0.109 RESID 106 (Q): C 175.600 175.600 175.640 -0.040 RESID 106 (Q): CA 53.800 53.800 55.013 -1.213 RESID 106 (Q): CB 28.300 28.300 28.898 -0.598 RESID 106 (Q): H 7.120 7.120 8.098 -0.978 RESID 107 (G): N 107.100 107.100 106.488 0.612 RESID 107 (G): C 172.400 172.400 174.117 -1.717 RESID 107 (G): CA 46.300 46.300 46.085 0.215 RESID 107 (G): H 8.080 8.080 7.773 0.307 RESID 108 (L): N 115.100 115.100 117.506 -2.406 RESID 108 (L): HA 4.300 4.300 4.414 -0.114 RESID 108 (L): C 172.500 172.500 174.564 -2.064 RESID 108 (L): CA 53.300 53.300 54.023 -0.723 RESID 108 (L): CB 43.500 43.500 43.105 0.395 RESID 108 (L): H 7.810 7.810 8.604 -0.794 RESID 109 (A): N 112.900 112.900 119.061 -6.161 RESID 109 (A): HA 4.500 4.500 4.550 -0.050 RESID 109 (A): C 174.800 174.800 175.538 -0.738 RESID 109 (A): CA 49.900 49.900 50.611 -0.711 RESID 109 (A): CB 24.900 24.900 21.723 3.178 RESID 109 (A): H 6.950 6.950 7.378 -0.428 RESID 110 (K): N 117.700 117.700 120.659 -2.959 RESID 110 (K): HA 5.120 5.120 4.849 0.271 RESID 110 (K): C 175.800 175.800 175.638 0.162 RESID 110 (K): CA 53.800 53.800 54.622 -0.822 RESID 110 (K): CB 35.300 35.300 35.491 -0.191 RESID 110 (K): H 7.890 7.890 8.269 -0.379 RESID 111 (V): N 123.100 123.100 121.783 1.317 RESID 111 (V): HA 4.630 4.630 4.783 -0.153 RESID 111 (V): C 176.500 176.500 175.627 0.873 RESID 111 (V): CA 63.100 63.100 61.479 1.621 RESID 111 (V): CB 30.600 30.600 31.562 -0.962 RESID 111 (V): H 9.180 9.180 9.266 -0.086 RESID 112 (A): N 131.500 131.500 129.954 1.546 RESID 112 (A): HA 4.150 4.150 4.391 -0.241 RESID 112 (A): C 173.300 173.300 175.318 -2.018 RESID 112 (A): CA 51.300 51.300 50.827 0.473 RESID 112 (A): CB 23.900 23.900 21.066 2.834 RESID 112 (A): H 8.000 8.000 8.485 -0.485 RESID 114 (V): N 123.100 123.100 122.688 0.412 RESID 114 (V): HA 3.550 3.550 4.112 -0.562 RESID 114 (V): C 174.600 174.600 175.296 -0.696 RESID 114 (V): CA 62.000 62.000 62.483 -0.483 RESID 114 (V): CB 30.300 30.300 32.460 -2.160 RESID 114 (V): H 7.480 7.480 8.106 -0.626 RESID 115 (Y): N 130.100 130.100 126.672 3.428 RESID 115 (Y): HA 4.940 4.940 4.739 0.201 RESID 115 (Y): C 175.700 175.700 174.573 1.127 RESID 115 (Y): CA 54.900 54.900 56.468 -1.568 RESID 115 (Y): CB 38.200 38.200 40.044 -1.844 RESID 115 (Y): H 8.970 8.970 8.694 0.276 RESID 116 (K): N 125.400 125.400 125.337 0.063 RESID 116 (K): HA 3.940 3.940 4.476 -0.536 RESID 116 (K): C 175.100 175.100 175.529 -0.429 RESID 116 (K): CA 56.400 56.400 55.640 0.760 RESID 116 (K): CB 31.600 31.600 32.934 -1.334 RESID 116 (K): H 8.770 8.770 8.631 0.139 RESID 117 (P): HA 4.620 4.620 4.684 -0.064 RESID 117 (P): C 175.600 175.600 176.421 -0.821 RESID 117 (P): CA 64.100 64.100 62.741 1.359 RESID 117 (P): CB 32.600 32.600 31.944 0.656 RESID 118 (N): N 128.800 128.800 121.953 6.847 RESID 118 (N): HA 5.310 5.310 5.000 0.310 RESID 118 (N): C 174.500 174.500 174.470 0.030 RESID 118 (N): CA 51.600 51.600 53.333 -1.733 RESID 118 (N): CB 36.200 36.200 37.194 -0.994 RESID 118 (N): H 8.710 8.710 8.102 0.608 RESID 119 (N): N 117.600 117.600 117.501 0.099 RESID 119 (N): HA 5.020 5.020 4.999 0.021 RESID 119 (N): C 177.500 177.500 175.969 1.531 RESID 119 (N): CA 51.900 51.900 53.549 -1.649 RESID 119 (N): CB 39.100 39.100 39.867 -0.767 RESID 119 (N): H 8.120 8.120 8.619 -0.499 RESID 120 (T): N 124.400 124.400 117.713 6.687 RESID 120 (T): HA 3.850 3.850 4.224 -0.374 RESID 120 (T): C 176.400 176.400 174.950 1.450 RESID 120 (T): CA 69.100 69.100 65.708 3.392 RESID 120 (T): CB 66.800 66.800 68.711 -1.911 RESID 120 (T): H 10.730 10.730 8.323 2.407 RESID 121 (H): N 113.400 113.400 116.594 -3.194 RESID 121 (H): HA 5.420 5.420 4.782 0.638 RESID 121 (H): C 174.800 174.800 174.927 -0.127 RESID 121 (H): CA 53.900 53.900 54.971 -1.071 RESID 121 (H): CB 29.400 29.400 28.644 0.756 RESID 121 (H): H 6.860 6.860 8.164 -1.304 RESID 122 (E): N 120.200 120.200 121.281 -1.081 RESID 122 (E): HA 3.700 3.700 4.073 -0.373 RESID 122 (E): C 177.200 177.200 178.248 -1.048 RESID 122 (E): CA 61.200 61.200 60.028 1.172 RESID 122 (E): CB 29.900 29.900 29.369 0.531 RESID 122 (E): H 7.540 7.540 7.912 -0.372 RESID 123 (Q): N 117.200 117.200 118.252 -1.052 RESID 123 (Q): HA 3.970 3.970 4.138 -0.168 RESID 123 (Q): C 178.600 178.600 178.060 0.540 RESID 123 (Q): CA 59.500 59.500 58.254 1.246 RESID 123 (Q): CB 27.100 27.100 28.114 -1.014 RESID 123 (Q): H 8.920 8.920 8.549 0.371 RESID 124 (L): N 122.000 122.000 121.373 0.627 RESID 124 (L): HA 4.090 4.090 4.040 0.050 RESID 124 (L): C 179.100 179.100 178.304 0.796 RESID 124 (L): CA 58.600 58.600 58.027 0.573 RESID 124 (L): CB 42.000 42.000 41.666 0.334 RESID 124 (L): H 7.940 7.940 7.972 -0.032 RESID 125 (L): N 118.900 118.900 118.543 0.357 RESID 125 (L): HA 4.000 4.000 4.000 -0.000 RESID 125 (L): C 179.200 179.200 179.071 0.129 RESID 125 (L): CA 58.900 58.900 57.990 0.910 RESID 125 (L): CB 41.100 41.100 41.358 -0.258 RESID 125 (L): H 8.030 8.030 7.752 0.278 RESID 126 (R): N 118.800 118.800 120.068 -1.268 RESID 126 (R): HA 4.030 4.030 3.939 0.091 RESID 126 (R): C 179.700 179.700 178.569 1.131 RESID 126 (R): CA 60.600 60.600 60.197 0.403 RESID 126 (R): CB 29.100 29.100 30.121 -1.021 RESID 126 (R): H 9.010 9.010 8.073 0.937 RESID 127 (K): N 122.700 122.700 119.537 3.163 RESID 127 (K): HA 4.150 4.150 4.096 0.054 RESID 127 (K): C 179.800 179.800 179.095 0.705 RESID 127 (K): CA 60.100 60.100 58.939 1.161 RESID 127 (K): CB 31.700 31.700 31.349 0.351 RESID 127 (K): H 8.160 8.160 8.322 -0.162 RESID 128 (S): N 118.300 118.300 117.097 1.203 RESID 128 (S): HA 4.320 4.320 4.202 0.118 RESID 128 (S): C 175.500 175.500 176.021 -0.521 RESID 128 (S): CA 63.600 63.600 62.887 0.713 RESID 128 (S): CB 62.600 62.600 63.029 -0.429 RESID 128 (S): H 7.830 7.830 7.615 0.215 RESID 129 (E): N 125.200 125.200 123.492 1.708 RESID 129 (E): HA 3.900 3.900 4.088 -0.188 RESID 129 (E): C 177.400 177.400 178.276 -0.876 RESID 129 (E): CA 59.200 59.200 59.230 -0.029 RESID 129 (E): CB 30.900 30.900 29.851 1.049 RESID 129 (E): H 8.580 8.580 8.309 0.271 RESID 130 (A): N 119.500 119.500 121.615 -2.115 RESID 130 (A): HA 3.850 3.850 3.859 -0.009 RESID 130 (A): C 181.000 181.000 179.776 1.224 RESID 130 (A): CA 55.000 55.000 55.203 -0.203 RESID 130 (A): CB 17.600 17.600 17.899 -0.299 RESID 130 (A): H 7.950 7.950 8.392 -0.442 RESID 131 (Q): N 118.600 118.600 118.890 -0.290 RESID 131 (Q): HA 3.990 3.990 4.022 -0.032 RESID 131 (Q): C 177.200 177.200 178.229 -1.029 RESID 131 (Q): CA 58.800 58.800 58.481 0.319 RESID 131 (Q): CB 28.000 28.000 28.466 -0.466 RESID 131 (Q): H 7.520 7.520 7.634 -0.114 RESID 132 (A): N 123.100 123.100 122.169 0.931 RESID 132 (A): HA 3.930 3.930 4.075 -0.145 RESID 132 (A): C 179.500 179.500 179.643 -0.143 RESID 132 (A): CA 55.600 55.600 55.101 0.499 RESID 132 (A): CB 18.400 18.400 18.598 -0.198 RESID 132 (A): H 8.000 8.000 7.925 0.075 RESID 133 (K): N 117.200 117.200 117.880 -0.680 RESID 133 (K): HA 3.450 3.450 3.437 0.013 RESID 133 (K): C 180.800 180.800 179.412 1.388 RESID 133 (K): CA 59.500 59.500 59.087 0.413 RESID 133 (K): CB 32.200 32.200 31.948 0.253 RESID 133 (K): H 8.170 8.170 8.103 0.067 RESID 134 (K): N 122.600 122.600 117.474 5.126 RESID 134 (K): HA 3.960 3.960 4.072 -0.112 RESID 134 (K): C 178.700 178.700 177.768 0.932 RESID 134 (K): CA 59.200 59.200 58.864 0.337 RESID 134 (K): CB 32.200 32.200 32.131 0.069 RESID 134 (K): H 7.830 7.830 7.761 0.069 RESID 135 (E): N 116.500 116.500 117.319 -0.819 RESID 135 (E): HA 4.030 4.030 4.409 -0.379 RESID 135 (E): C 174.500 174.500 175.515 -1.015 RESID 135 (E): CA 56.700 56.700 55.906 0.794 RESID 135 (E): CB 29.700 29.700 30.094 -0.394 RESID 135 (E): H 7.680 7.680 7.445 0.235 RESID 136 (K): N 116.800 116.800 117.490 -0.690 RESID 136 (K): HA 3.540 3.540 3.982 -0.442 RESID 136 (K): C 175.000 175.000 175.985 -0.985 RESID 136 (K): CA 56.800 56.800 56.739 0.061 RESID 136 (K): CB 28.800 28.800 29.601 -0.801 RESID 136 (K): H 7.820 7.820 7.485 0.335 RESID 137 (L): N 117.000 117.000 118.960 -1.960 RESID 137 (L): HA 4.190 4.190 4.137 0.053 RESID 137 (L): C 178.500 178.500 178.372 0.128 RESID 137 (L): CA 55.000 55.000 55.517 -0.517 RESID 137 (L): CB 44.000 44.000 42.274 1.726 RESID 137 (L): H 7.650 7.650 8.204 -0.554 RESID 138 (N): N 118.700 118.700 118.854 -0.154 RESID 138 (N): HA 3.730 3.730 4.376 -0.646 RESID 138 (N): C 176.300 176.300 177.566 -1.266 RESID 138 (N): CA 56.600 56.600 56.339 0.261 RESID 138 (N): CB 38.700 38.700 38.480 0.220 RESID 138 (N): H 9.050 9.050 8.661 0.389 RESID 139 (I): N 123.800 123.800 113.406 10.394 RESID 139 (I): HA 3.380 3.380 3.950 -0.570 RESID 139 (I): C 176.700 176.700 176.441 0.259 RESID 139 (I): CA 65.700 65.700 62.565 3.135 RESID 139 (I): CB 37.000 37.000 37.201 -0.201 RESID 139 (I): H 8.350 8.350 7.798 0.552 RESID 140 (W): N 119.700 119.700 119.836 -0.136 RESID 140 (W): HA 4.940 4.940 4.723 0.217 RESID 140 (W): C 176.200 176.200 176.343 -0.143 RESID 140 (W): CA 54.900 54.900 56.034 -1.134 RESID 140 (W): CB 30.000 30.000 30.451 -0.451 RESID 140 (W): H 7.850 7.850 7.812 0.038 RESID 141 (S): N 116.100 116.100 117.626 -1.526 RESID 141 (S): HA 4.220 4.220 4.471 -0.251 RESID 141 (S): C 175.200 175.200 175.305 -0.105 RESID 141 (S): CA 59.800 59.800 59.225 0.575 RESID 141 (S): CB 64.600 64.600 61.929 2.671 RESID 141 (S): H 8.080 8.080 8.082 -0.002 RESID 142 (E): N 121.200 121.200 126.564 -5.364 RESID 142 (E): HA 4.430 4.430 4.080 0.350 RESID 142 (E): C 176.200 176.200 177.151 -0.951 RESID 142 (E): CA 56.100 56.100 58.709 -2.609 RESID 142 (E): CB 30.500 30.500 29.594 0.906 RESID 142 (E): H 8.020 8.020 8.812 -0.792 RESID 143 (D): N 121.400 121.400 117.695 3.705 RESID 143 (D): HA 4.620 4.620 4.544 0.076 RESID 143 (D): C 176.100 176.100 176.969 -0.869 RESID 143 (D): CA 54.800 54.800 55.365 -0.565 RESID 143 (D): CB 41.200 41.200 40.063 1.137 RESID 143 (D): H 8.370 8.370 8.349 0.021 RESID 144 (N): N 119.300 119.300 118.756 0.544 RESID 144 (N): HA 4.760 4.760 4.645 0.115 RESID 144 (N): C 175.200 175.200 175.828 -0.628 RESID 144 (N): CA 53.200 53.200 54.433 -1.233 RESID 144 (N): CB 39.000 39.000 38.893 0.107 RESID 144 (N): H 8.400 8.400 7.765 0.635 RESID 145 (A): N 124.300 124.300 120.187 4.113 RESID 145 (A): HA 4.310 4.310 4.310 0.000 RESID 145 (A): C 177.700 177.700 176.412 1.288 RESID 145 (A): CA 53.300 53.300 52.330 0.970 RESID 145 (A): CB 19.200 19.200 17.534 1.666 RESID 145 (A): H 8.240 8.240 7.839 0.401 RESID 146 (D): N 119.200 119.200 118.919 0.281 RESID 146 (D): HA 4.670 4.670 4.678 -0.008 RESID 146 (D): C 176.400 176.400 176.622 -0.222 RESID 146 (D): CA 54.400 54.400 53.847 0.553 RESID 146 (D): CB 41.200 41.200 42.347 -1.147 RESID 146 (D): H 8.340 8.340 7.676 0.664 RESID 147 (S): N 116.100 116.100 113.978 2.122 RESID 147 (S): HA 4.450 4.450 4.190 0.260 RESID 147 (S): C 175.200 175.200 173.938 1.262 RESID 147 (S): CA 58.900 58.900 59.198 -0.298 RESID 147 (S): CB 64.100 64.100 61.634 2.466 RESID 147 (S): H 8.220 8.220 8.114 0.106 RESID 148 (G): N 111.200 111.200 108.843 2.357 RESID 148 (G): C 173.400 173.400 173.231 0.169 RESID 148 (G): CA 45.500 45.500 45.403 0.097 RESID 148 (G): H 8.470 8.470 8.105 0.365 N HA C CA CB H RESID 3 (S): 0.190 0.325 ----- 0.262 3.622 0.152 RESID 4 (T): ----- -0.087 0.170 -0.312 1.575 ----- RESID 5 (K): 0.850 0.461 1.364 -0.977 0.654 0.216 RESID 6 (K): 4.295 -0.098 -0.742 0.418 0.208 0.186 RESID 7 (L): 2.838 -0.184 -0.322 -1.114 -0.694 0.053 RESID 8 (H): 2.088 -0.041 0.127 0.868 0.005 0.448 RESID 9 (K): 2.319 -0.325 0.513 0.214 0.609 -0.126 RESID 10 (E): 1.597 0.220 -0.902 0.187 -0.534 0.627 RESID 11 (P): ----- 0.061 -0.194 0.183 0.725 ----- RESID 12 (A): -4.325 -0.611 -0.192 0.764 1.061 -0.809 RESID 13 (T): -4.934 0.073 1.198 -0.803 -0.668 -0.201 RESID 14 (L): -2.026 -0.098 1.158 0.701 0.153 0.337 RESID 15 (I): -0.626 0.110 0.312 1.756 -0.272 -0.269 RESID 16 (K): -4.749 -0.113 0.029 1.514 -0.831 -0.054 RESID 17 (A): 3.133 -0.039 -1.068 0.936 -1.313 0.925 RESID 18 (I): -1.361 -0.013 -1.411 -0.785 -0.954 -0.169 RESID 19 (D): 4.469 -0.136 0.079 -0.037 -3.833 0.189 RESID 20 (G): -3.705 ----- -1.897 0.481 ----- -0.190 RESID 21 (D): -7.200 0.237 -0.499 -2.409 -0.756 -0.255 RESID 22 (T): -3.745 0.159 0.232 -0.976 1.229 -0.045 RESID 23 (V): -3.364 -0.120 -1.316 0.271 0.824 0.364 RESID 24 (K): 3.693 0.126 0.255 0.563 0.086 0.478 RESID 25 (L): 4.239 0.236 -0.249 0.177 0.309 0.275 RESID 26 (M): 2.028 -0.005 0.564 -0.395 -1.926 0.546 RESID 27 (Y): -0.339 0.173 -1.401 0.675 2.859 -0.408 RESID 28 (K): -0.974 -0.184 1.109 -0.359 -0.760 0.691 RESID 29 (G): -0.439 ----- -0.859 0.719 ----- -0.101 RESID 30 (Q): -1.813 0.170 -0.480 -0.110 2.056 -0.143 RESID 31 (P): ----- -0.098 1.279 -0.345 -0.233 ----- RESID 32 (M): 0.439 -0.243 0.369 0.775 -0.147 0.207 RESID 33 (T): 2.228 -0.601 -1.095 1.420 -0.787 0.275 RESID 34 (F): 0.650 -0.444 -0.950 0.695 -0.749 0.057 RESID 35 (R): 6.063 -0.265 0.501 -2.394 -1.795 0.503 RESID 38 (L): ----- 0.014 -1.281 0.453 -1.246 ----- RESID 39 (V): -6.178 0.360 0.708 -1.166 1.364 -0.471 RESID 40 (D): -3.613 0.004 -1.425 1.012 -0.534 -0.262 RESID 41 (T): 1.186 0.262 ----- -0.678 0.304 -1.067 RESID 42 (P): ----- 0.191 ----- -0.876 2.437 ----- RESID 50 (G): ----- ----- 6.485 ----- ----- ----- RESID 51 (V): -2.971 -0.109 3.455 1.079 ----- -0.433 RESID 54 (Y): ----- ----- 0.952 ----- ----- ----- RESID 55 (G): -2.339 ----- 2.157 4.308 ----- 0.630 RESID 57 (E): ----- -0.721 2.533 7.402 ----- ----- RESID 58 (A): -1.986 0.012 -0.793 0.378 -0.312 0.175 RESID 59 (S): -3.150 -0.544 0.407 0.991 0.557 0.145 RESID 60 (A): -0.493 -0.040 -0.192 0.428 0.195 0.290 RESID 61 (F): 2.284 -0.077 0.703 -0.160 0.431 0.130 RESID 62 (T): 4.074 -0.251 -1.086 0.418 -0.250 -0.216 RESID 63 (K): -1.557 -0.338 -1.906 0.727 0.823 -0.004 RESID 64 (K): -0.369 -0.077 -0.581 -0.050 -0.591 -0.147 RESID 65 (M): -1.222 -0.286 0.907 1.073 -0.499 -0.131 RESID 66 (V): -6.634 0.301 0.111 -0.605 -0.647 0.469 RESID 67 (E): 2.854 -0.192 0.384 0.723 -0.753 0.813 RESID 68 (N): -2.846 -0.007 0.046 -0.998 -0.595 -0.255 RESID 69 (A): -1.268 0.219 0.604 -1.031 0.083 -0.549 RESID 70 (K): 3.619 0.049 0.259 0.821 -1.189 1.389 RESID 71 (K): 2.067 0.129 -0.270 -0.381 2.122 1.456 RESID 72 (I): 2.394 0.068 0.281 -1.489 -1.486 0.264 RESID 73 (E): -3.618 -0.133 -0.625 -0.747 2.339 -0.233 RESID 74 (V): -0.855 -0.164 -0.405 -0.220 1.171 0.424 RESID 75 (E): -0.696 -0.138 -0.183 0.739 3.357 -0.216 RESID 76 (F): -1.190 -0.865 -0.503 0.401 -0.295 -0.266 RESID 77 (D): 1.079 0.222 0.797 -1.032 -2.174 0.734 RESID 78 (K): -0.185 0.136 0.653 0.427 1.844 1.391 RESID 79 (G): 6.884 ----- -0.940 -1.078 ----- 0.335 RESID 80 (Q): 5.564 -0.585 2.051 3.053 -2.371 1.022 RESID 81 (R): 2.400 0.228 1.717 0.195 0.159 0.143 RESID 82 (T): -1.029 0.632 1.034 -2.013 1.014 -0.132 RESID 83 (D): -1.009 -0.139 1.046 -0.808 -1.118 -0.324 RESID 85 (Y): 1.429 0.156 -0.072 -0.885 -0.156 0.024 RESID 86 (G): 1.482 ----- 0.563 0.110 ----- 0.154 RESID 87 (R): 1.641 -0.349 0.565 0.792 -1.728 1.143 RESID 88 (G): -2.281 ----- -0.895 0.153 ----- 0.044 RESID 89 (L): -1.286 -0.068 -0.963 -0.901 1.005 -0.327 RESID 90 (A): -4.713 -0.163 1.039 0.123 1.400 -0.638 RESID 91 (Y): 1.173 0.144 -0.907 -1.320 -1.392 -0.085 RESID 92 (I): -2.785 0.487 -1.307 -1.886 -0.229 -0.897 RESID 93 (Y): -1.344 -0.259 -0.925 0.290 1.864 0.163 RESID 94 (A): -1.230 0.331 -1.412 -0.561 1.293 0.057 RESID 95 (D): 2.242 0.130 -0.127 1.079 -0.915 0.307 RESID 96 (G): 0.377 ----- -0.570 0.192 ----- 1.034 RESID 97 (K): -0.137 0.002 0.378 -0.837 -0.818 -0.237 RESID 98 (M): 2.010 -0.561 0.726 0.537 1.949 0.380 RESID 99 (V): -23.925 0.070 -0.440 -0.035 1.238 1.441 RESID 100 (N): -8.687 -0.152 -2.942 -0.027 -3.129 1.375 RESID 101 (E): -7.727 -0.306 -2.049 0.310 0.666 -1.655 RESID 102 (A): -0.203 -0.050 -0.131 0.036 -0.451 0.064 RESID 103 (L): -2.819 -0.398 -0.158 -0.069 4.059 -0.482 RESID 104 (V): -2.117 -0.185 0.762 -0.421 0.904 -0.850 RESID 105 (R): 1.782 -0.185 -2.008 -1.830 -1.891 0.781 RESID 106 (Q): -4.264 0.109 -0.040 -1.213 -0.598 -0.978 RESID 107 (G): 0.612 ----- -1.717 0.215 ----- 0.307 RESID 108 (L): -2.406 -0.114 -2.064 -0.723 0.395 -0.794 RESID 109 (A): -6.161 -0.050 -0.738 -0.711 3.178 -0.428 RESID 110 (K): -2.959 0.271 0.162 -0.822 -0.191 -0.379 RESID 111 (V): 1.317 -0.153 0.873 1.621 -0.962 -0.086 RESID 112 (A): 1.546 -0.241 -2.018 0.473 2.834 -0.485 RESID 114 (V): 0.412 -0.562 -0.696 -0.483 -2.160 -0.626 RESID 115 (Y): 3.428 0.201 1.127 -1.568 -1.844 0.276 RESID 116 (K): 0.063 -0.536 -0.429 0.760 -1.334 0.139 RESID 117 (P): ----- -0.064 -0.821 1.359 0.656 ----- RESID 118 (N): 6.847 0.310 0.030 -1.733 -0.994 0.608 RESID 119 (N): 0.099 0.021 1.531 -1.649 -0.767 -0.499 RESID 120 (T): 6.687 -0.374 1.450 3.392 -1.911 2.407 RESID 121 (H): -3.194 0.638 -0.127 -1.071 0.756 -1.304 RESID 122 (E): -1.081 -0.373 -1.048 1.172 0.531 -0.372 RESID 123 (Q): -1.052 -0.168 0.540 1.246 -1.014 0.371 RESID 124 (L): 0.627 0.050 0.796 0.573 0.334 -0.032 RESID 125 (L): 0.357 -0.000 0.129 0.910 -0.258 0.278 RESID 126 (R): -1.268 0.091 1.131 0.403 -1.021 0.937 RESID 127 (K): 3.163 0.054 0.705 1.161 0.351 -0.162 RESID 128 (S): 1.203 0.118 -0.521 0.713 -0.429 0.215 RESID 129 (E): 1.708 -0.188 -0.876 -0.029 1.049 0.271 RESID 130 (A): -2.115 -0.009 1.224 -0.203 -0.299 -0.442 RESID 131 (Q): -0.290 -0.032 -1.029 0.319 -0.466 -0.114 RESID 132 (A): 0.931 -0.145 -0.143 0.499 -0.198 0.075 RESID 133 (K): -0.680 0.013 1.388 0.413 0.253 0.067 RESID 134 (K): 5.126 -0.112 0.932 0.337 0.069 0.069 RESID 135 (E): -0.819 -0.379 -1.015 0.794 -0.394 0.235 RESID 136 (K): -0.690 -0.442 -0.985 0.061 -0.801 0.335 RESID 137 (L): -1.960 0.053 0.128 -0.517 1.726 -0.554 RESID 138 (N): -0.154 -0.646 -1.266 0.261 0.220 0.389 RESID 139 (I): 10.394 -0.570 0.259 3.135 -0.201 0.552 RESID 140 (W): -0.136 0.217 -0.143 -1.134 -0.451 0.038 RESID 141 (S): -1.526 -0.251 -0.105 0.575 2.671 -0.002 RESID 142 (E): -5.364 0.350 -0.951 -2.609 0.906 -0.792 RESID 143 (D): 3.705 0.076 -0.869 -0.565 1.137 0.021 RESID 144 (N): 0.544 0.115 -0.628 -1.233 0.107 0.635 RESID 145 (A): 4.113 0.000 1.288 0.970 1.666 0.401 RESID 146 (D): 0.281 -0.008 -0.222 0.553 -1.147 0.664 RESID 147 (S): 2.122 0.260 1.262 -0.298 2.466 0.106 RESID 148 (G): 2.357 ----- 0.169 0.097 ----- 0.365 DATA CS_STAT_INFO N RMS: 3.837 ppm Count: 124 Average Difference: 0.240 +/- 3.845 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 140 Average Difference: 0.030 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 130 Average Difference: 0.009 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 131 Average Difference: -0.109 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 120 Average Difference: -0.100 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 124 Average Difference: -0.100 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 113.252 7.048 RESID 2 (T): HA 4.430 4.430 4.119 0.311 RESID 2 (T): C 174.400 174.400 173.353 1.047 RESID 2 (T): CA 62.100 62.100 62.795 -0.695 RESID 2 (T): CB 69.900 69.900 68.706 1.194 RESID 2 (T): H 8.320 8.320 8.050 0.270 RESID 3 (S): N 118.700 118.700 121.210 -2.510 RESID 3 (S): HA 5.000 5.000 4.605 0.395 RESID 3 (S): CA 58.400 58.400 57.896 0.504 RESID 3 (S): CB 68.800 68.800 64.900 3.900 RESID 3 (S): H 8.520 8.520 8.125 0.395 RESID 4 (T): HA 4.380 4.380 4.288 0.092 RESID 4 (T): C 174.400 174.400 174.288 0.112 RESID 4 (T): CA 62.000 62.000 62.643 -0.643 RESID 4 (T): CB 69.700 69.700 69.299 0.401 RESID 5 (K): N 124.000 124.000 127.162 -3.162 RESID 5 (K): HA 4.370 4.370 4.335 0.035 RESID 5 (K): C 176.100 176.100 176.324 -0.224 RESID 5 (K): CA 56.500 56.500 56.138 0.362 RESID 5 (K): CB 32.900 32.900 33.288 -0.388 RESID 5 (K): H 8.320 8.320 8.542 -0.222 RESID 6 (K): N 122.500 122.500 122.440 0.060 RESID 6 (K): HA 4.400 4.400 4.258 0.142 RESID 6 (K): C 176.200 176.200 175.870 0.330 RESID 6 (K): CA 55.900 55.900 56.418 -0.518 RESID 6 (K): CB 33.600 33.600 32.414 1.185 RESID 6 (K): H 8.220 8.220 8.338 -0.118 RESID 7 (L): N 122.200 122.200 121.902 0.298 RESID 7 (L): HA 4.550 4.550 4.484 0.066 RESID 7 (L): C 176.600 176.600 175.443 1.157 RESID 7 (L): CA 54.800 54.800 55.735 -0.935 RESID 7 (L): CB 41.500 41.500 41.587 -0.087 RESID 7 (L): H 8.340 8.340 8.914 -0.574 RESID 8 (H): N 119.200 119.200 115.152 4.048 RESID 8 (H): HA 4.990 4.990 4.946 0.044 RESID 8 (H): C 173.700 173.700 174.222 -0.522 RESID 8 (H): CA 55.300 55.300 53.980 1.321 RESID 8 (H): CB 32.200 32.200 32.180 0.020 RESID 8 (H): H 8.860 8.860 8.248 0.612 RESID 9 (K): N 124.000 124.000 125.799 -1.799 RESID 9 (K): HA 4.840 4.840 4.641 0.199 RESID 9 (K): C 176.400 176.400 176.346 0.054 RESID 9 (K): CA 55.700 55.700 56.014 -0.314 RESID 9 (K): CB 34.700 34.700 33.230 1.470 RESID 9 (K): H 8.480 8.480 8.733 -0.253 RESID 10 (E): N 123.100 123.100 124.581 -1.481 RESID 10 (E): HA 5.060 5.060 5.063 -0.003 RESID 10 (E): C 173.200 173.200 174.428 -1.228 RESID 10 (E): CA 53.400 53.400 52.883 0.517 RESID 10 (E): CB 33.000 33.000 32.288 0.711 RESID 10 (E): H 9.390 9.390 8.936 0.454 RESID 11 (P): HA 4.900 4.900 4.991 -0.091 RESID 11 (P): C 175.400 175.400 175.784 -0.384 RESID 11 (P): CA 63.100 63.100 62.783 0.316 RESID 11 (P): CB 33.000 33.000 32.560 0.440 RESID 12 (A): N 119.700 119.700 123.012 -3.312 RESID 12 (A): HA 4.990 4.990 5.342 -0.352 RESID 12 (A): C 175.400 175.400 175.516 -0.116 RESID 12 (A): CA 51.600 51.600 51.023 0.577 RESID 12 (A): CB 24.600 24.600 23.234 1.366 RESID 12 (A): H 8.070 8.070 8.935 -0.865 RESID 13 (T): N 109.100 109.100 114.250 -5.150 RESID 13 (T): HA 4.700 4.700 4.653 0.047 RESID 13 (T): C 174.000 174.000 172.917 1.083 RESID 13 (T): CA 60.700 60.700 61.464 -0.764 RESID 13 (T): CB 71.600 71.600 72.293 -0.693 RESID 13 (T): H 8.090 8.090 8.125 -0.035 RESID 14 (L): N 125.200 125.200 126.457 -1.257 RESID 14 (L): HA 4.140 4.140 4.320 -0.180 RESID 14 (L): C 176.700 176.700 175.736 0.964 RESID 14 (L): CA 56.800 56.800 55.778 1.022 RESID 14 (L): CB 42.900 42.900 42.971 -0.071 RESID 14 (L): H 9.150 9.150 8.871 0.279 RESID 15 (I): N 125.200 125.200 126.338 -1.138 RESID 15 (I): HA 4.220 4.220 4.103 0.117 RESID 15 (I): C 175.900 175.900 176.045 -0.145 RESID 15 (I): CA 64.300 64.300 62.661 1.639 RESID 15 (I): CB 38.700 38.700 39.020 -0.320 RESID 15 (I): H 8.460 8.460 8.686 -0.226 RESID 16 (K): N 114.100 114.100 117.036 -2.936 RESID 16 (K): HA 4.460 4.460 4.646 -0.186 RESID 16 (K): C 174.000 174.000 174.498 -0.498 RESID 16 (K): CA 56.600 56.600 55.098 1.502 RESID 16 (K): CB 35.300 35.300 37.042 -1.742 RESID 16 (K): H 8.050 8.050 8.101 -0.051 RESID 17 (A): N 129.100 129.100 127.894 1.206 RESID 17 (A): HA 4.480 4.480 4.370 0.110 RESID 17 (A): C 175.700 175.700 176.718 -1.018 RESID 17 (A): CA 52.300 52.300 52.636 -0.336 RESID 17 (A): CB 18.200 18.200 19.030 -0.831 RESID 17 (A): H 9.470 9.470 8.764 0.706 RESID 18 (I): N 123.500 123.500 124.397 -0.897 RESID 18 (I): HA 4.110 4.110 4.195 -0.085 RESID 18 (I): C 175.100 175.100 176.825 -1.725 RESID 18 (I): CA 63.200 63.200 61.957 1.243 RESID 18 (I): CB 37.800 37.800 38.363 -0.563 RESID 18 (I): H 8.070 8.070 8.564 -0.494 RESID 19 (D): N 120.500 120.500 117.243 3.257 RESID 19 (D): HA 4.730 4.730 4.813 -0.083 RESID 19 (D): C 176.800 176.800 175.965 0.835 RESID 19 (D): CA 53.400 53.400 53.580 -0.180 RESID 19 (D): CB 40.100 40.100 43.268 -3.168 RESID 19 (D): H 8.290 8.290 8.112 0.178 RESID 20 (G): N 103.500 103.500 106.244 -2.744 RESID 20 (G): C 173.300 173.300 175.153 -1.853 RESID 20 (G): CA 47.700 47.700 47.388 0.312 RESID 20 (G): H 8.460 8.460 8.633 -0.173 RESID 21 (D): N 111.200 111.200 116.230 -5.030 RESID 21 (D): HA 4.850 4.850 4.686 0.164 RESID 21 (D): C 175.300 175.300 175.120 0.180 RESID 21 (D): CA 52.100 52.100 53.861 -1.761 RESID 21 (D): CB 40.600 40.600 41.130 -0.530 RESID 21 (D): H 7.640 7.640 7.728 -0.088 RESID 22 (T): N 113.200 113.200 115.263 -2.063 RESID 22 (T): HA 5.700 5.700 5.519 0.181 RESID 22 (T): C 174.000 174.000 173.234 0.766 RESID 22 (T): CA 61.000 61.000 61.661 -0.661 RESID 22 (T): CB 71.800 71.800 70.719 1.081 RESID 22 (T): H 7.610 7.610 7.247 0.363 RESID 23 (V): N 118.000 118.000 119.582 -1.582 RESID 23 (V): HA 4.620 4.620 4.822 -0.202 RESID 23 (V): C 172.100 172.100 173.206 -1.106 RESID 23 (V): CA 60.100 60.100 59.391 0.709 RESID 23 (V): CB 36.200 36.200 35.358 0.842 RESID 23 (V): H 8.910 8.910 9.199 -0.289 RESID 24 (K): N 127.000 127.000 123.770 3.230 RESID 24 (K): HA 5.440 5.440 5.348 0.092 RESID 24 (K): C 175.200 175.200 175.114 0.086 RESID 24 (K): CA 55.600 55.600 55.026 0.574 RESID 24 (K): CB 34.400 34.400 34.608 -0.208 RESID 24 (K): H 9.470 9.470 8.799 0.671 RESID 25 (L): N 127.000 127.000 122.715 4.285 RESID 25 (L): HA 5.210 5.210 4.998 0.212 RESID 25 (L): C 174.500 174.500 174.909 -0.409 RESID 25 (L): CA 53.100 53.100 52.773 0.327 RESID 25 (L): CB 45.500 45.500 45.052 0.448 RESID 25 (L): H 9.380 9.380 9.231 0.149 RESID 26 (M): N 122.000 122.000 120.205 1.795 RESID 26 (M): HA 4.880 4.880 4.943 -0.063 RESID 26 (M): C 175.100 175.100 174.449 0.651 RESID 26 (M): CA 54.700 54.700 55.336 -0.636 RESID 26 (M): CB 31.400 31.400 33.135 -1.735 RESID 26 (M): H 9.530 9.530 8.953 0.577 RESID 27 (Y): N 129.600 129.600 128.682 0.918 RESID 27 (Y): HA 5.050 5.050 4.933 0.117 RESID 27 (Y): C 173.900 173.900 175.312 -1.412 RESID 27 (Y): CA 57.000 57.000 56.963 0.037 RESID 27 (Y): CB 41.700 41.700 41.521 0.179 RESID 27 (Y): H 9.040 9.040 9.347 -0.307 RESID 28 (K): N 127.600 127.600 128.482 -0.882 RESID 28 (K): HA 3.590 3.590 3.696 -0.106 RESID 28 (K): C 176.900 176.900 176.141 0.759 RESID 28 (K): CA 57.100 57.100 57.102 -0.002 RESID 28 (K): CB 29.700 29.700 30.473 -0.773 RESID 28 (K): H 9.310 9.310 9.351 -0.041 RESID 29 (G): N 102.400 102.400 102.459 -0.059 RESID 29 (G): C 173.600 173.600 174.394 -0.794 RESID 29 (G): CA 45.600 45.600 45.264 0.336 RESID 29 (G): H 8.450 8.450 8.607 -0.157 RESID 30 (Q): N 119.300 119.300 119.074 0.226 RESID 30 (Q): HA 5.030 5.030 4.901 0.129 RESID 30 (Q): C 173.200 173.200 173.295 -0.095 RESID 30 (Q): CA 52.200 52.200 52.047 0.153 RESID 30 (Q): CB 31.200 31.200 29.043 2.157 RESID 30 (Q): H 7.820 7.820 7.997 -0.177 RESID 31 (P): HA 4.880 4.880 4.866 0.014 RESID 31 (P): C 177.400 177.400 176.105 1.295 RESID 31 (P): CA 62.600 62.600 63.190 -0.590 RESID 31 (P): CB 31.900 31.900 32.096 -0.196 RESID 32 (M): N 125.700 125.700 125.982 -0.282 RESID 32 (M): HA 4.670 4.670 4.971 -0.301 RESID 32 (M): C 174.600 174.600 174.270 0.330 RESID 32 (M): CA 55.800 55.800 54.959 0.841 RESID 32 (M): CB 37.200 37.200 37.310 -0.110 RESID 32 (M): H 9.570 9.570 9.301 0.269 RESID 33 (T): N 123.600 123.600 122.572 1.028 RESID 33 (T): HA 4.510 4.510 5.124 -0.614 RESID 33 (T): C 173.100 173.100 173.893 -0.793 RESID 33 (T): CA 64.300 64.300 62.516 1.784 RESID 33 (T): CB 68.800 68.800 69.563 -0.763 RESID 33 (T): H 8.990 8.990 8.579 0.411 RESID 34 (F): N 126.100 126.100 126.858 -0.758 RESID 34 (F): HA 4.890 4.890 4.957 -0.067 RESID 34 (F): C 173.400 173.400 173.862 -0.462 RESID 34 (F): CA 57.300 57.300 57.044 0.256 RESID 34 (F): CB 41.900 41.900 42.076 -0.176 RESID 34 (F): H 9.610 9.610 9.550 0.060 RESID 35 (R): N 124.200 124.200 124.492 -0.292 RESID 35 (R): HA 5.080 5.080 5.247 -0.167 RESID 35 (R): C 174.600 174.600 174.170 0.430 RESID 35 (R): CA 52.100 52.100 54.411 -2.311 RESID 35 (R): CB 33.600 33.600 33.441 0.159 RESID 35 (R): H 9.640 9.640 8.909 0.731 RESID 38 (L): HA 4.330 4.330 4.218 0.112 RESID 38 (L): C 175.200 175.200 176.674 -1.474 RESID 38 (L): CA 56.600 56.600 55.950 0.650 RESID 38 (L): CB 40.100 40.100 41.941 -1.841 RESID 39 (V): N 104.500 104.500 111.296 -6.796 RESID 39 (V): HA 5.580 5.580 5.057 0.523 RESID 39 (V): C 175.600 175.600 174.413 1.187 RESID 39 (V): CA 57.800 57.800 59.377 -1.577 RESID 39 (V): CB 36.400 36.400 34.612 1.788 RESID 39 (V): H 6.920 6.920 7.457 -0.537 RESID 40 (D): N 121.500 121.500 122.038 -0.538 RESID 40 (D): HA 5.260 5.260 5.269 -0.009 RESID 40 (D): C 174.600 174.600 175.674 -1.074 RESID 40 (D): CA 54.100 54.100 53.166 0.934 RESID 40 (D): CB 44.100 44.100 44.271 -0.171 RESID 40 (D): H 8.880 8.880 9.022 -0.142 RESID 41 (T): N 118.700 118.700 117.946 0.754 RESID 41 (T): HA 5.020 5.020 4.884 0.136 RESID 41 (T): CA 58.300 58.300 59.042 -0.742 RESID 41 (T): CB 68.900 68.900 68.882 0.018 RESID 41 (T): H 8.520 8.520 9.397 -0.877 RESID 42 (P): HA 4.440 4.440 4.536 -0.096 RESID 42 (P): CA 62.200 62.200 63.119 -0.919 RESID 42 (P): CB 32.300 32.300 29.851 2.449 RESID 50 (G): C 179.800 179.800 174.776 5.024 RESID 51 (V): N 119.200 119.200 119.528 -0.328 RESID 51 (V): HA 4.160 4.160 4.348 -0.188 RESID 51 (V): C 178.600 178.600 174.305 4.295 RESID 51 (V): CA 63.500 63.500 61.842 1.658 RESID 51 (V): H 7.820 7.820 7.738 0.082 RESID 54 (Y): C 176.300 176.300 174.934 1.366 RESID 55 (G): N 108.900 108.900 109.608 -0.708 RESID 55 (G): C 174.300 174.300 171.962 2.338 RESID 55 (G): CA 48.400 48.400 44.084 4.316 RESID 55 (G): H 8.810 8.810 7.776 1.034 RESID 57 (E): HA 4.010 4.010 4.200 -0.190 RESID 57 (E): C 179.500 179.500 177.307 2.193 RESID 57 (E): CA 61.700 61.700 57.412 4.288 RESID 58 (A): N 125.000 125.000 123.611 1.389 RESID 58 (A): HA 4.170 4.170 4.075 0.095 RESID 58 (A): C 178.700 178.700 179.334 -0.634 RESID 58 (A): CA 55.800 55.800 55.297 0.503 RESID 58 (A): CB 18.200 18.200 18.334 -0.133 RESID 58 (A): H 8.940 8.940 7.958 0.982 RESID 59 (S): N 111.900 111.900 114.207 -2.307 RESID 59 (S): HA 3.740 3.740 4.193 -0.453 RESID 59 (S): C 177.100 177.100 176.444 0.656 RESID 59 (S): CA 62.000 62.000 61.873 0.127 RESID 59 (S): CB 62.900 62.900 63.120 -0.220 RESID 59 (S): H 8.340 8.340 7.950 0.390 RESID 60 (A): N 122.900 122.900 124.371 -1.471 RESID 60 (A): HA 4.070 4.070 4.358 -0.288 RESID 60 (A): C 179.100 179.100 179.254 -0.154 RESID 60 (A): CA 55.100 55.100 54.407 0.693 RESID 60 (A): CB 18.200 18.200 18.497 -0.297 RESID 60 (A): H 8.440 8.440 7.246 1.194 RESID 61 (F): N 121.700 121.700 119.896 1.804 RESID 61 (F): HA 4.050 4.050 4.156 -0.106 RESID 61 (F): C 178.100 178.100 177.430 0.670 RESID 61 (F): CA 61.800 61.800 61.906 -0.106 RESID 61 (F): CB 39.800 39.800 39.326 0.474 RESID 61 (F): H 8.190 8.190 8.885 -0.695 RESID 62 (T): N 120.200 120.200 115.116 5.084 RESID 62 (T): HA 3.560 3.560 3.862 -0.302 RESID 62 (T): C 175.300 175.300 176.444 -1.144 RESID 62 (T): CA 67.600 67.600 67.038 0.562 RESID 62 (T): CB 68.400 68.400 68.361 0.039 RESID 62 (T): H 8.540 8.540 8.674 -0.134 RESID 63 (K): N 120.000 120.000 122.294 -2.294 RESID 63 (K): HA 3.560 3.560 3.806 -0.246 RESID 63 (K): C 176.800 176.800 178.759 -1.959 RESID 63 (K): CA 60.400 60.400 60.072 0.328 RESID 63 (K): CB 33.300 33.300 32.314 0.986 RESID 63 (K): H 7.910 7.910 7.572 0.339 RESID 64 (K): N 117.200 117.200 118.137 -0.937 RESID 64 (K): HA 3.940 3.940 3.931 0.009 RESID 64 (K): C 178.700 178.700 179.280 -0.580 RESID 64 (K): CA 59.200 59.200 59.518 -0.318 RESID 64 (K): CB 31.900 31.900 32.396 -0.496 RESID 64 (K): H 8.000 8.000 8.290 -0.290 RESID 65 (M): N 116.200 116.200 116.468 -0.268 RESID 65 (M): HA 3.890 3.890 4.112 -0.222 RESID 65 (M): C 179.200 179.200 178.123 1.077 RESID 65 (M): CA 59.800 59.800 58.652 1.148 RESID 65 (M): CB 32.200 32.200 32.617 -0.417 RESID 65 (M): H 7.680 7.680 7.393 0.287 RESID 66 (V): N 107.700 107.700 112.649 -4.949 RESID 66 (V): HA 4.150 4.150 3.905 0.245 RESID 66 (V): C 177.500 177.500 177.503 -0.003 RESID 66 (V): CA 64.300 64.300 64.378 -0.078 RESID 66 (V): CB 31.100 31.100 32.164 -1.064 RESID 66 (V): H 8.220 8.220 7.726 0.494 RESID 67 (E): N 121.000 121.000 118.341 2.659 RESID 67 (E): HA 3.960 3.960 4.146 -0.186 RESID 67 (E): C 178.000 178.000 177.737 0.263 RESID 67 (E): CA 59.200 59.200 58.506 0.694 RESID 67 (E): CB 29.100 29.100 29.916 -0.816 RESID 67 (E): H 8.750 8.750 8.270 0.480 RESID 68 (N): N 113.400 113.400 116.413 -3.013 RESID 68 (N): HA 4.660 4.660 4.720 -0.060 RESID 68 (N): C 174.600 174.600 174.294 0.306 RESID 68 (N): CA 53.400 53.400 53.450 -0.050 RESID 68 (N): CB 38.900 38.900 39.026 -0.126 RESID 68 (N): H 7.400 7.400 8.000 -0.600 RESID 69 (A): N 121.100 121.100 122.175 -1.075 RESID 69 (A): HA 4.490 4.490 4.488 0.002 RESID 69 (A): C 177.800 177.800 177.812 -0.012 RESID 69 (A): CA 51.400 51.400 51.839 -0.439 RESID 69 (A): CB 19.200 19.200 19.296 -0.096 RESID 69 (A): H 6.680 6.680 7.005 -0.325 RESID 70 (K): N 125.700 125.700 122.663 3.037 RESID 70 (K): HA 4.370 4.370 4.124 0.246 RESID 70 (K): C 177.800 177.800 176.322 1.478 RESID 70 (K): CA 57.800 57.800 57.459 0.341 RESID 70 (K): CB 32.000 32.000 32.882 -0.882 RESID 70 (K): H 10.130 10.130 8.660 1.470 RESID 71 (K): N 121.300 121.300 116.453 4.847 RESID 71 (K): HA 4.660 4.660 4.513 0.147 RESID 71 (K): C 174.600 174.600 174.617 -0.017 RESID 71 (K): CA 55.500 55.500 55.226 0.274 RESID 71 (K): CB 35.400 35.400 33.763 1.637 RESID 71 (K): H 8.920 8.920 7.481 1.439 RESID 72 (I): N 128.900 128.900 126.844 2.056 RESID 72 (I): HA 5.240 5.240 4.907 0.333 RESID 72 (I): C 175.300 175.300 175.090 0.210 RESID 72 (I): CA 58.700 58.700 60.734 -2.034 RESID 72 (I): CB 38.100 38.100 39.148 -1.048 RESID 72 (I): H 8.960 8.960 8.302 0.658 RESID 73 (E): N 123.100 123.100 126.918 -3.818 RESID 73 (E): HA 5.240 5.240 5.271 -0.031 RESID 73 (E): C 174.900 174.900 175.375 -0.475 RESID 73 (E): CA 53.600 53.600 54.566 -0.966 RESID 73 (E): CB 36.200 36.200 33.572 2.628 RESID 73 (E): H 8.810 8.810 9.160 -0.350 RESID 74 (V): N 117.300 117.300 119.243 -1.943 RESID 74 (V): HA 4.550 4.550 4.720 -0.170 RESID 74 (V): C 174.000 174.000 174.148 -0.148 RESID 74 (V): CA 59.500 59.500 59.837 -0.337 RESID 74 (V): CB 34.200 34.200 33.234 0.966 RESID 74 (V): H 9.510 9.510 9.083 0.427 RESID 75 (E): N 126.900 126.900 127.945 -1.045 RESID 75 (E): HA 5.160 5.160 5.218 -0.058 RESID 75 (E): C 175.600 175.600 175.690 -0.090 RESID 75 (E): CA 54.500 54.500 53.725 0.775 RESID 75 (E): CB 35.900 35.900 32.423 3.477 RESID 75 (E): H 8.860 8.860 9.140 -0.280 RESID 76 (F): N 126.400 126.400 127.067 -0.667 RESID 76 (F): HA 4.740 4.740 5.032 -0.292 RESID 76 (F): C 175.600 175.600 176.034 -0.434 RESID 76 (F): CA 59.500 59.500 58.871 0.629 RESID 76 (F): CB 39.700 39.700 39.930 -0.230 RESID 76 (F): H 8.770 8.770 8.069 0.701 RESID 77 (D): N 123.000 123.000 122.217 0.783 RESID 77 (D): HA 5.310 5.310 4.979 0.331 RESID 77 (D): C 177.600 177.600 176.715 0.885 RESID 77 (D): CA 51.800 51.800 53.557 -1.757 RESID 77 (D): CB 42.900 42.900 43.594 -0.694 RESID 77 (D): H 9.310 9.310 8.340 0.970 RESID 78 (K): N 119.100 119.100 118.938 0.162 RESID 78 (K): HA 4.240 4.240 4.309 -0.069 RESID 78 (K): C 177.100 177.100 177.201 -0.101 RESID 78 (K): CA 57.700 57.700 57.467 0.233 RESID 78 (K): CB 33.400 33.400 32.477 0.923 RESID 78 (K): H 10.360 10.360 8.663 1.697 RESID 79 (G): N 111.100 111.100 109.462 1.638 RESID 79 (G): C 173.600 173.600 174.337 -0.737 RESID 79 (G): CA 44.500 44.500 44.618 -0.118 RESID 79 (G): H 8.680 8.680 7.602 1.078 RESID 80 (Q): N 124.800 124.800 120.716 4.084 RESID 80 (Q): HA 4.140 4.140 4.451 -0.311 RESID 80 (Q): C 176.900 176.900 175.899 1.001 RESID 80 (Q): CA 57.200 57.200 55.837 1.363 RESID 80 (Q): CB 29.200 29.200 30.005 -0.805 RESID 80 (Q): H 8.800 8.800 8.655 0.145 RESID 81 (R): N 120.700 120.700 122.730 -2.030 RESID 81 (R): HA 4.620 4.620 4.282 0.338 RESID 81 (R): C 176.200 176.200 175.232 0.968 RESID 81 (R): CA 57.500 57.500 58.023 -0.523 RESID 81 (R): CB 32.000 32.000 30.926 1.074 RESID 81 (R): H 8.640 8.640 8.614 0.026 RESID 82 (T): N 107.900 107.900 107.361 0.539 RESID 82 (T): HA 5.540 5.540 4.928 0.612 RESID 82 (T): C 174.600 174.600 173.681 0.919 RESID 82 (T): CA 58.400 58.400 59.075 -0.675 RESID 82 (T): CB 72.500 72.500 72.540 -0.040 RESID 82 (T): H 7.300 7.300 7.362 -0.062 RESID 83 (D): N 121.300 121.300 121.056 0.244 RESID 83 (D): HA 4.660 4.660 4.482 0.178 RESID 83 (D): C 179.000 179.000 177.495 1.505 RESID 83 (D): CA 51.700 51.700 53.004 -1.304 RESID 83 (D): CB 42.100 42.100 42.321 -0.221 RESID 83 (D): H 8.590 8.590 9.016 -0.426 RESID 85 (Y): N 119.300 119.300 118.658 0.642 RESID 85 (Y): HA 4.600 4.600 4.372 0.228 RESID 85 (Y): C 176.100 176.100 175.555 0.545 RESID 85 (Y): CA 57.100 57.100 58.733 -1.633 RESID 85 (Y): CB 37.900 37.900 39.232 -1.332 RESID 85 (Y): H 7.650 7.650 8.232 -0.582 RESID 86 (G): N 108.500 108.500 107.067 1.433 RESID 86 (G): C 174.400 174.400 173.826 0.574 RESID 86 (G): CA 45.400 45.400 44.807 0.593 RESID 86 (G): H 8.120 8.120 7.679 0.441 RESID 87 (R): N 121.600 121.600 120.617 0.983 RESID 87 (R): HA 4.430 4.430 4.624 -0.194 RESID 87 (R): C 177.000 177.000 176.380 0.620 RESID 87 (R): CA 55.300 55.300 54.943 0.357 RESID 87 (R): CB 30.000 30.000 31.485 -1.486 RESID 87 (R): H 8.600 8.600 8.541 0.059 RESID 88 (G): N 108.000 108.000 109.582 -1.582 RESID 88 (G): C 171.800 171.800 173.053 -1.253 RESID 88 (G): CA 44.800 44.800 44.450 0.350 RESID 88 (G): H 8.780 8.780 8.558 0.222 RESID 89 (L): N 125.100 125.100 127.498 -2.398 RESID 89 (L): HA 5.190 5.190 4.462 0.728 RESID 89 (L): C 174.800 174.800 175.368 -0.568 RESID 89 (L): CA 52.800 52.800 54.109 -1.309 RESID 89 (L): CB 42.900 42.900 40.950 1.950 RESID 89 (L): H 8.220 8.220 8.600 -0.380 RESID 90 (A): N 119.900 119.900 124.559 -4.659 RESID 90 (A): HA 4.790 4.790 4.609 0.181 RESID 90 (A): C 177.000 177.000 175.803 1.197 RESID 90 (A): CA 50.800 50.800 50.247 0.553 RESID 90 (A): CB 23.700 23.700 22.181 1.519 RESID 90 (A): H 7.400 7.400 7.627 -0.227 RESID 91 (Y): N 122.400 122.400 119.932 2.468 RESID 91 (Y): HA 4.650 4.650 4.590 0.060 RESID 91 (Y): C 174.600 174.600 175.680 -1.080 RESID 91 (Y): CA 57.200 57.200 58.376 -1.176 RESID 91 (Y): CB 37.600 37.600 39.071 -1.471 RESID 91 (Y): H 9.000 9.000 8.919 0.081 RESID 92 (I): N 122.200 122.200 124.107 -1.907 RESID 92 (I): HA 4.950 4.950 4.656 0.294 RESID 92 (I): C 173.700 173.700 175.088 -1.388 RESID 92 (I): CA 58.700 58.700 60.409 -1.709 RESID 92 (I): CB 38.900 38.900 39.479 -0.579 RESID 92 (I): H 7.830 7.830 9.329 -1.499 RESID 93 (Y): N 126.200 126.200 126.577 -0.377 RESID 93 (Y): HA 5.080 5.080 5.265 -0.185 RESID 93 (Y): C 173.900 173.900 174.518 -0.618 RESID 93 (Y): CA 56.500 56.500 55.822 0.678 RESID 93 (Y): CB 41.500 41.500 40.884 0.616 RESID 93 (Y): H 9.540 9.540 9.387 0.153 RESID 94 (A): N 125.700 125.700 126.158 -0.458 RESID 94 (A): HA 4.960 4.960 4.658 0.302 RESID 94 (A): C 175.700 175.700 176.996 -1.296 RESID 94 (A): CA 49.700 49.700 50.545 -0.845 RESID 94 (A): CB 20.900 20.900 19.073 1.827 RESID 94 (A): H 9.230 9.230 9.171 0.059 RESID 95 (D): N 127.600 127.600 122.055 5.545 RESID 95 (D): HA 4.430 4.430 4.230 0.200 RESID 95 (D): C 176.100 176.100 176.475 -0.375 RESID 95 (D): CA 56.500 56.500 54.786 1.714 RESID 95 (D): CB 39.500 39.500 38.728 0.772 RESID 95 (D): H 9.720 9.720 9.115 0.605 RESID 96 (G): N 103.000 103.000 104.194 -1.194 RESID 96 (G): C 173.800 173.800 174.322 -0.522 RESID 96 (G): CA 45.400 45.400 44.908 0.492 RESID 96 (G): H 9.420 9.420 8.646 0.774 RESID 97 (K): N 121.400 121.400 123.066 -1.666 RESID 97 (K): HA 4.670 4.670 4.573 0.097 RESID 97 (K): C 176.000 176.000 175.652 0.348 RESID 97 (K): CA 54.200 54.200 55.333 -1.133 RESID 97 (K): CB 33.100 33.100 33.311 -0.211 RESID 97 (K): H 7.870 7.870 8.190 -0.320 RESID 98 (M): N 127.000 127.000 126.624 0.376 RESID 98 (M): HA 3.780 3.780 4.145 -0.365 RESID 98 (M): C 177.700 177.700 176.909 0.791 RESID 98 (M): CA 56.100 56.100 56.202 -0.102 RESID 98 (M): CB 34.700 34.700 32.506 2.194 RESID 98 (M): H 9.280 9.280 9.058 0.222 RESID 99 (V): N 103.700 103.700 127.981 -24.281 RESID 99 (V): HA 3.730 3.730 3.628 0.102 RESID 99 (V): C 177.200 177.200 177.735 -0.535 RESID 99 (V): CA 66.100 66.100 66.585 -0.485 RESID 99 (V): CB 32.400 32.400 31.679 0.721 RESID 99 (V): H 10.190 10.190 8.957 1.233 RESID 100 (N): N 108.600 108.600 118.054 -9.454 RESID 100 (N): HA 4.080 4.080 4.229 -0.149 RESID 100 (N): C 174.200 174.200 177.023 -2.823 RESID 100 (N): CA 57.200 57.200 57.666 -0.466 RESID 100 (N): CB 34.700 34.700 37.842 -3.142 RESID 100 (N): H 9.670 9.670 7.813 1.857 RESID 101 (E): N 112.800 112.800 120.589 -7.789 RESID 101 (E): HA 3.660 3.660 3.927 -0.267 RESID 101 (E): C 176.100 176.100 177.987 -1.887 RESID 101 (E): CA 59.800 59.800 59.574 0.226 RESID 101 (E): CB 30.200 30.200 29.550 0.650 RESID 101 (E): H 6.150 6.150 8.199 -2.049 RESID 102 (A): N 122.600 122.600 122.532 0.068 RESID 102 (A): HA 4.070 4.070 4.130 -0.060 RESID 102 (A): C 179.800 179.800 180.153 -0.353 RESID 102 (A): CA 55.300 55.300 55.231 0.069 RESID 102 (A): CB 17.900 17.900 18.354 -0.454 RESID 102 (A): H 7.810 7.810 7.889 -0.079 RESID 103 (L): N 116.100 116.100 118.918 -2.818 RESID 103 (L): HA 3.280 3.280 3.909 -0.629 RESID 103 (L): C 178.900 178.900 179.134 -0.234 RESID 103 (L): CA 57.800 57.800 57.983 -0.183 RESID 103 (L): CB 45.500 45.500 41.582 3.918 RESID 103 (L): H 8.070 8.070 8.565 -0.495 RESID 104 (V): N 116.600 116.600 118.733 -2.133 RESID 104 (V): HA 3.870 3.870 4.167 -0.297 RESID 104 (V): C 180.300 180.300 179.631 0.669 RESID 104 (V): CA 65.000 65.000 65.377 -0.377 RESID 104 (V): CB 32.000 32.000 31.028 0.972 RESID 104 (V): H 6.890 6.890 7.736 -0.846 RESID 105 (R): N 122.400 122.400 120.448 1.952 RESID 105 (R): HA 4.130 4.130 4.224 -0.094 RESID 105 (R): C 176.000 176.000 177.725 -1.725 RESID 105 (R): CA 57.000 57.000 59.069 -2.069 RESID 105 (R): CB 28.300 28.300 30.211 -1.911 RESID 105 (R): H 9.140 9.140 8.459 0.681 RESID 106 (Q): N 112.000 112.000 115.749 -3.749 RESID 106 (Q): HA 4.320 4.320 4.263 0.057 RESID 106 (Q): C 175.600 175.600 175.442 0.158 RESID 106 (Q): CA 53.800 53.800 54.525 -0.725 RESID 106 (Q): CB 28.300 28.300 28.960 -0.660 RESID 106 (Q): H 7.120 7.120 7.887 -0.767 RESID 107 (G): N 107.100 107.100 106.912 0.188 RESID 107 (G): C 172.400 172.400 174.176 -1.776 RESID 107 (G): CA 46.300 46.300 46.263 0.037 RESID 107 (G): H 8.080 8.080 7.808 0.272 RESID 108 (L): N 115.100 115.100 118.028 -2.928 RESID 108 (L): HA 4.300 4.300 4.520 -0.220 RESID 108 (L): C 172.500 172.500 174.928 -2.428 RESID 108 (L): CA 53.300 53.300 54.273 -0.973 RESID 108 (L): CB 43.500 43.500 43.410 0.090 RESID 108 (L): H 7.810 7.810 8.611 -0.801 RESID 109 (A): N 112.900 112.900 119.335 -6.435 RESID 109 (A): HA 4.500 4.500 4.756 -0.256 RESID 109 (A): C 174.800 174.800 175.620 -0.820 RESID 109 (A): CA 49.900 49.900 50.554 -0.654 RESID 109 (A): CB 24.900 24.900 21.854 3.046 RESID 109 (A): H 6.950 6.950 7.503 -0.553 RESID 110 (K): N 117.700 117.700 121.125 -3.425 RESID 110 (K): HA 5.120 5.120 4.941 0.179 RESID 110 (K): C 175.800 175.800 175.893 -0.093 RESID 110 (K): CA 53.800 53.800 54.872 -1.072 RESID 110 (K): CB 35.300 35.300 35.283 0.017 RESID 110 (K): H 7.890 7.890 8.842 -0.952 RESID 111 (V): N 123.100 123.100 120.706 2.394 RESID 111 (V): HA 4.630 4.630 4.440 0.190 RESID 111 (V): C 176.500 176.500 175.505 0.995 RESID 111 (V): CA 63.100 63.100 62.710 0.390 RESID 111 (V): CB 30.600 30.600 32.168 -1.568 RESID 111 (V): H 9.180 9.180 9.112 0.068 RESID 112 (A): N 131.500 131.500 129.799 1.701 RESID 112 (A): HA 4.150 4.150 4.715 -0.565 RESID 112 (A): C 173.300 173.300 175.932 -2.632 RESID 112 (A): CA 51.300 51.300 50.511 0.788 RESID 112 (A): CB 23.900 23.900 21.416 2.483 RESID 112 (A): H 8.000 8.000 8.431 -0.431 RESID 114 (V): N 123.100 123.100 129.288 -6.188 RESID 114 (V): HA 3.550 3.550 3.809 -0.259 RESID 114 (V): C 174.600 174.600 174.973 -0.373 RESID 114 (V): CA 62.000 62.000 62.873 -0.873 RESID 114 (V): CB 30.300 30.300 31.931 -1.631 RESID 114 (V): H 7.480 7.480 8.134 -0.654 RESID 115 (Y): N 130.100 130.100 129.105 0.995 RESID 115 (Y): HA 4.940 4.940 4.541 0.399 RESID 115 (Y): C 175.700 175.700 174.263 1.437 RESID 115 (Y): CA 54.900 54.900 56.973 -2.073 RESID 115 (Y): CB 38.200 38.200 39.518 -1.318 RESID 115 (Y): H 8.970 8.970 8.625 0.345 RESID 116 (K): N 125.400 125.400 128.341 -2.941 RESID 116 (K): HA 3.940 3.940 4.496 -0.556 RESID 116 (K): C 175.100 175.100 175.453 -0.353 RESID 116 (K): CA 56.400 56.400 54.156 2.244 RESID 116 (K): CB 31.600 31.600 31.982 -0.382 RESID 116 (K): H 8.770 8.770 8.263 0.507 RESID 117 (P): HA 4.620 4.620 4.481 0.139 RESID 117 (P): C 175.600 175.600 175.979 -0.379 RESID 117 (P): CA 64.100 64.100 63.030 1.070 RESID 117 (P): CB 32.600 32.600 31.856 0.744 RESID 118 (N): N 128.800 128.800 120.421 8.379 RESID 118 (N): HA 5.310 5.310 4.876 0.434 RESID 118 (N): C 174.500 174.500 173.788 0.712 RESID 118 (N): CA 51.600 51.600 53.188 -1.588 RESID 118 (N): CB 36.200 36.200 37.169 -0.968 RESID 118 (N): H 8.710 8.710 7.704 1.006 RESID 119 (N): N 117.600 117.600 117.878 -0.278 RESID 119 (N): HA 5.020 5.020 4.991 0.029 RESID 119 (N): C 177.500 177.500 174.429 3.071 RESID 119 (N): CA 51.900 51.900 53.072 -1.172 RESID 119 (N): CB 39.100 39.100 40.111 -1.011 RESID 119 (N): H 8.120 8.120 8.151 -0.031 RESID 120 (T): N 124.400 124.400 115.868 8.532 RESID 120 (T): HA 3.850 3.850 4.548 -0.698 RESID 120 (T): C 176.400 176.400 174.445 1.955 RESID 120 (T): CA 69.100 69.100 63.010 6.090 RESID 120 (T): CB 66.800 66.800 69.910 -3.110 RESID 120 (T): H 10.730 10.730 8.879 1.851 RESID 121 (H): N 113.400 113.400 119.230 -5.830 RESID 121 (H): HA 5.420 5.420 4.766 0.654 RESID 121 (H): C 174.800 174.800 175.491 -0.691 RESID 121 (H): CA 53.900 53.900 54.984 -1.085 RESID 121 (H): CB 29.400 29.400 30.560 -1.160 RESID 121 (H): H 6.860 6.860 7.753 -0.893 RESID 122 (E): N 120.200 120.200 122.468 -2.268 RESID 122 (E): HA 3.700 3.700 4.030 -0.330 RESID 122 (E): C 177.200 177.200 178.159 -0.959 RESID 122 (E): CA 61.200 61.200 59.850 1.350 RESID 122 (E): CB 29.900 29.900 28.701 1.199 RESID 122 (E): H 7.540 7.540 9.136 -1.596 RESID 123 (Q): N 117.200 117.200 117.734 -0.534 RESID 123 (Q): HA 3.970 3.970 4.203 -0.233 RESID 123 (Q): C 178.600 178.600 178.065 0.535 RESID 123 (Q): CA 59.500 59.500 58.007 1.493 RESID 123 (Q): CB 27.100 27.100 27.347 -0.247 RESID 123 (Q): H 8.920 8.920 8.682 0.238 RESID 124 (L): N 122.000 122.000 121.792 0.208 RESID 124 (L): HA 4.090 4.090 4.131 -0.041 RESID 124 (L): C 179.100 179.100 178.333 0.767 RESID 124 (L): CA 58.600 58.600 57.641 0.959 RESID 124 (L): CB 42.000 42.000 41.629 0.371 RESID 124 (L): H 7.940 7.940 7.857 0.083 RESID 125 (L): N 118.900 118.900 119.493 -0.593 RESID 125 (L): HA 4.000 4.000 3.976 0.024 RESID 125 (L): C 179.200 179.200 179.065 0.135 RESID 125 (L): CA 58.900 58.900 58.121 0.779 RESID 125 (L): CB 41.100 41.100 41.251 -0.151 RESID 125 (L): H 8.030 8.030 8.285 -0.255 RESID 126 (R): N 118.800 118.800 119.551 -0.751 RESID 126 (R): HA 4.030 4.030 3.945 0.085 RESID 126 (R): C 179.700 179.700 178.661 1.039 RESID 126 (R): CA 60.600 60.600 60.279 0.321 RESID 126 (R): CB 29.100 29.100 30.072 -0.972 RESID 126 (R): H 9.010 9.010 8.454 0.556 RESID 127 (K): N 122.700 122.700 119.416 3.284 RESID 127 (K): HA 4.150 4.150 4.062 0.088 RESID 127 (K): C 179.800 179.800 178.982 0.818 RESID 127 (K): CA 60.100 60.100 59.415 0.685 RESID 127 (K): CB 31.700 31.700 31.890 -0.190 RESID 127 (K): H 8.160 8.160 8.315 -0.155 RESID 128 (S): N 118.300 118.300 117.250 1.050 RESID 128 (S): HA 4.320 4.320 4.106 0.214 RESID 128 (S): C 175.500 175.500 176.210 -0.710 RESID 128 (S): CA 63.600 63.600 62.973 0.627 RESID 128 (S): CB 62.600 62.600 62.909 -0.309 RESID 128 (S): H 7.830 7.830 7.961 -0.131 RESID 129 (E): N 125.200 125.200 123.025 2.175 RESID 129 (E): HA 3.900 3.900 4.016 -0.116 RESID 129 (E): C 177.400 177.400 178.335 -0.935 RESID 129 (E): CA 59.200 59.200 59.237 -0.037 RESID 129 (E): CB 30.900 30.900 29.809 1.091 RESID 129 (E): H 8.580 8.580 8.330 0.250 RESID 130 (A): N 119.500 119.500 121.164 -1.664 RESID 130 (A): HA 3.850 3.850 3.789 0.061 RESID 130 (A): C 181.000 181.000 179.603 1.397 RESID 130 (A): CA 55.000 55.000 55.090 -0.090 RESID 130 (A): CB 17.600 17.600 17.892 -0.292 RESID 130 (A): H 7.950 7.950 8.177 -0.227 RESID 131 (Q): N 118.600 118.600 119.031 -0.431 RESID 131 (Q): HA 3.990 3.990 3.978 0.012 RESID 131 (Q): C 177.200 177.200 178.081 -0.881 RESID 131 (Q): CA 58.800 58.800 58.611 0.189 RESID 131 (Q): CB 28.000 28.000 28.674 -0.673 RESID 131 (Q): H 7.520 7.520 7.807 -0.287 RESID 132 (A): N 123.100 123.100 122.210 0.890 RESID 132 (A): HA 3.930 3.930 4.028 -0.098 RESID 132 (A): C 179.500 179.500 179.544 -0.044 RESID 132 (A): CA 55.600 55.600 55.224 0.376 RESID 132 (A): CB 18.400 18.400 18.475 -0.075 RESID 132 (A): H 8.000 8.000 8.053 -0.053 RESID 133 (K): N 117.200 117.200 118.106 -0.906 RESID 133 (K): HA 3.450 3.450 3.824 -0.374 RESID 133 (K): C 180.800 180.800 179.584 1.216 RESID 133 (K): CA 59.500 59.500 59.242 0.258 RESID 133 (K): CB 32.200 32.200 32.102 0.098 RESID 133 (K): H 8.170 8.170 8.202 -0.032 RESID 134 (K): N 122.600 122.600 118.539 4.061 RESID 134 (K): HA 3.960 3.960 4.221 -0.261 RESID 134 (K): C 178.700 178.700 178.037 0.663 RESID 134 (K): CA 59.200 59.200 58.318 0.882 RESID 134 (K): CB 32.200 32.200 31.698 0.502 RESID 134 (K): H 7.830 7.830 7.713 0.117 RESID 135 (E): N 116.500 116.500 117.329 -0.829 RESID 135 (E): HA 4.030 4.030 4.403 -0.373 RESID 135 (E): C 174.500 174.500 175.110 -0.610 RESID 135 (E): CA 56.700 56.700 56.095 0.605 RESID 135 (E): CB 29.700 29.700 29.610 0.090 RESID 135 (E): H 7.680 7.680 7.653 0.027 RESID 136 (K): N 116.800 116.800 116.626 0.174 RESID 136 (K): HA 3.540 3.540 4.146 -0.606 RESID 136 (K): C 175.000 175.000 176.252 -1.252 RESID 136 (K): CA 56.800 56.800 56.806 -0.006 RESID 136 (K): CB 28.800 28.800 29.435 -0.635 RESID 136 (K): H 7.820 7.820 7.672 0.148 RESID 137 (L): N 117.000 117.000 117.012 -0.012 RESID 137 (L): HA 4.190 4.190 4.215 -0.025 RESID 137 (L): C 178.500 178.500 178.396 0.104 RESID 137 (L): CA 55.000 55.000 54.584 0.416 RESID 137 (L): CB 44.000 44.000 42.572 1.428 RESID 137 (L): H 7.650 7.650 8.083 -0.433 RESID 138 (N): N 118.700 118.700 119.075 -0.375 RESID 138 (N): HA 3.730 3.730 4.311 -0.581 RESID 138 (N): C 176.300 176.300 177.762 -1.462 RESID 138 (N): CA 56.600 56.600 56.890 -0.290 RESID 138 (N): CB 38.700 38.700 38.378 0.322 RESID 138 (N): H 9.050 9.050 8.926 0.124 RESID 139 (I): N 123.800 123.800 113.081 10.719 RESID 139 (I): HA 3.380 3.380 4.039 -0.659 RESID 139 (I): C 176.700 176.700 176.606 0.094 RESID 139 (I): CA 65.700 65.700 63.027 2.673 RESID 139 (I): CB 37.000 37.000 37.252 -0.251 RESID 139 (I): H 8.350 8.350 8.192 0.158 RESID 140 (W): N 119.700 119.700 120.993 -1.293 RESID 140 (W): HA 4.940 4.940 4.860 0.080 RESID 140 (W): C 176.200 176.200 176.410 -0.210 RESID 140 (W): CA 54.900 54.900 55.478 -0.578 RESID 140 (W): CB 30.000 30.000 30.122 -0.122 RESID 140 (W): H 7.850 7.850 7.978 -0.128 RESID 141 (S): N 116.100 116.100 115.582 0.518 RESID 141 (S): HA 4.220 4.220 4.529 -0.309 RESID 141 (S): C 175.200 175.200 174.695 0.505 RESID 141 (S): CA 59.800 59.800 58.300 1.500 RESID 141 (S): CB 64.600 64.600 64.103 0.497 RESID 141 (S): H 8.080 8.080 7.624 0.456 RESID 142 (E): N 121.200 121.200 118.291 2.909 RESID 142 (E): HA 4.430 4.430 4.217 0.213 RESID 142 (E): C 176.200 176.200 175.298 0.902 RESID 142 (E): CA 56.100 56.100 58.232 -2.132 RESID 142 (E): CB 30.500 30.500 30.042 0.458 RESID 142 (E): H 8.020 8.020 8.693 -0.673 RESID 143 (D): N 121.400 121.400 116.446 4.954 RESID 143 (D): HA 4.620 4.620 5.257 -0.637 RESID 143 (D): C 176.100 176.100 175.415 0.685 RESID 143 (D): CA 54.800 54.800 53.197 1.603 RESID 143 (D): CB 41.200 41.200 41.702 -0.502 RESID 143 (D): H 8.370 8.370 7.730 0.640 RESID 144 (N): N 119.300 119.300 123.506 -4.206 RESID 144 (N): HA 4.760 4.760 4.648 0.112 RESID 144 (N): C 175.200 175.200 174.910 0.290 RESID 144 (N): CA 53.200 53.200 54.754 -1.554 RESID 144 (N): CB 39.000 39.000 39.679 -0.680 RESID 144 (N): H 8.400 8.400 7.916 0.484 RESID 145 (A): N 124.300 124.300 118.844 5.456 RESID 145 (A): HA 4.310 4.310 4.409 -0.099 RESID 145 (A): C 177.700 177.700 175.335 2.365 RESID 145 (A): CA 53.300 53.300 52.163 1.137 RESID 145 (A): CB 19.200 19.200 20.159 -0.959 RESID 145 (A): H 8.240 8.240 8.117 0.123 RESID 146 (D): N 119.200 119.200 115.006 4.194 RESID 146 (D): HA 4.670 4.670 4.765 -0.095 RESID 146 (D): C 176.400 176.400 174.976 1.424 RESID 146 (D): CA 54.400 54.400 53.478 0.922 RESID 146 (D): CB 41.200 41.200 42.686 -1.486 RESID 146 (D): H 8.340 8.340 7.624 0.716 RESID 147 (S): N 116.100 116.100 114.079 2.021 RESID 147 (S): HA 4.450 4.450 5.117 -0.667 RESID 147 (S): C 175.200 175.200 175.230 -0.030 RESID 147 (S): CA 58.900 58.900 57.244 1.656 RESID 147 (S): CB 64.100 64.100 63.595 0.505 RESID 147 (S): H 8.220 8.220 8.513 -0.293 RESID 148 (G): N 111.200 111.200 109.382 1.818 RESID 148 (G): C 173.400 173.400 173.964 -0.564 RESID 148 (G): CA 45.500 45.500 45.528 -0.028 RESID 148 (G): H 8.470 8.470 8.247 0.223 N HA C CA CB H RESID 3 (S): -2.510 0.395 ----- 0.504 3.900 0.395 RESID 4 (T): ----- 0.092 0.112 -0.643 0.401 ----- RESID 5 (K): -3.162 0.035 -0.224 0.362 -0.388 -0.222 RESID 6 (K): 0.060 0.142 0.330 -0.518 1.185 -0.118 RESID 7 (L): 0.298 0.066 1.157 -0.935 -0.087 -0.574 RESID 8 (H): 4.048 0.044 -0.522 1.321 0.020 0.612 RESID 9 (K): -1.799 0.199 0.054 -0.314 1.470 -0.253 RESID 10 (E): -1.481 -0.003 -1.228 0.517 0.711 0.454 RESID 11 (P): ----- -0.091 -0.384 0.316 0.440 ----- RESID 12 (A): -3.312 -0.352 -0.116 0.577 1.366 -0.865 RESID 13 (T): -5.150 0.047 1.083 -0.764 -0.693 -0.035 RESID 14 (L): -1.257 -0.180 0.964 1.022 -0.071 0.279 RESID 15 (I): -1.138 0.117 -0.145 1.639 -0.320 -0.226 RESID 16 (K): -2.936 -0.186 -0.498 1.502 -1.742 -0.051 RESID 17 (A): 1.206 0.110 -1.018 -0.336 -0.831 0.706 RESID 18 (I): -0.897 -0.085 -1.725 1.243 -0.563 -0.494 RESID 19 (D): 3.257 -0.083 0.835 -0.180 -3.168 0.178 RESID 20 (G): -2.744 ----- -1.853 0.312 ----- -0.173 RESID 21 (D): -5.030 0.164 0.180 -1.761 -0.530 -0.088 RESID 22 (T): -2.063 0.181 0.766 -0.661 1.081 0.363 RESID 23 (V): -1.582 -0.202 -1.106 0.709 0.842 -0.289 RESID 24 (K): 3.230 0.092 0.086 0.574 -0.208 0.671 RESID 25 (L): 4.285 0.212 -0.409 0.327 0.448 0.149 RESID 26 (M): 1.795 -0.063 0.651 -0.636 -1.735 0.577 RESID 27 (Y): 0.918 0.117 -1.412 0.037 0.179 -0.307 RESID 28 (K): -0.882 -0.106 0.759 -0.002 -0.773 -0.041 RESID 29 (G): -0.059 ----- -0.794 0.336 ----- -0.157 RESID 30 (Q): 0.226 0.129 -0.095 0.153 2.157 -0.177 RESID 31 (P): ----- 0.014 1.295 -0.590 -0.196 ----- RESID 32 (M): -0.282 -0.301 0.330 0.841 -0.110 0.269 RESID 33 (T): 1.028 -0.614 -0.793 1.784 -0.763 0.411 RESID 34 (F): -0.758 -0.067 -0.462 0.256 -0.176 0.060 RESID 35 (R): -0.292 -0.167 0.430 -2.311 0.159 0.731 RESID 38 (L): ----- 0.112 -1.474 0.650 -1.841 ----- RESID 39 (V): -6.796 0.523 1.187 -1.577 1.788 -0.537 RESID 40 (D): -0.538 -0.009 -1.074 0.934 -0.171 -0.142 RESID 41 (T): 0.754 0.136 ----- -0.742 0.018 -0.877 RESID 42 (P): ----- -0.096 ----- -0.919 2.449 ----- RESID 50 (G): ----- ----- 5.024 ----- ----- ----- RESID 51 (V): -0.328 -0.188 4.295 1.658 ----- 0.082 RESID 54 (Y): ----- ----- 1.366 ----- ----- ----- RESID 55 (G): -0.708 ----- 2.338 4.316 ----- 1.034 RESID 57 (E): ----- -0.190 2.193 4.288 ----- ----- RESID 58 (A): 1.389 0.095 -0.634 0.503 -0.133 0.982 RESID 59 (S): -2.307 -0.453 0.656 0.127 -0.220 0.390 RESID 60 (A): -1.471 -0.288 -0.154 0.693 -0.297 1.194 RESID 61 (F): 1.804 -0.106 0.670 -0.106 0.474 -0.695 RESID 62 (T): 5.084 -0.302 -1.144 0.562 0.039 -0.134 RESID 63 (K): -2.294 -0.246 -1.959 0.328 0.986 0.339 RESID 64 (K): -0.937 0.009 -0.580 -0.318 -0.496 -0.290 RESID 65 (M): -0.268 -0.222 1.077 1.148 -0.417 0.287 RESID 66 (V): -4.949 0.245 -0.003 -0.078 -1.064 0.494 RESID 67 (E): 2.659 -0.186 0.263 0.694 -0.816 0.480 RESID 68 (N): -3.013 -0.060 0.306 -0.050 -0.126 -0.600 RESID 69 (A): -1.075 0.002 -0.012 -0.439 -0.096 -0.325 RESID 70 (K): 3.037 0.246 1.478 0.341 -0.882 1.470 RESID 71 (K): 4.847 0.147 -0.017 0.274 1.637 1.439 RESID 72 (I): 2.056 0.333 0.210 -2.034 -1.048 0.658 RESID 73 (E): -3.818 -0.031 -0.475 -0.966 2.628 -0.350 RESID 74 (V): -1.943 -0.170 -0.148 -0.337 0.966 0.427 RESID 75 (E): -1.045 -0.058 -0.090 0.775 3.477 -0.280 RESID 76 (F): -0.667 -0.292 -0.434 0.629 -0.230 0.701 RESID 77 (D): 0.783 0.331 0.885 -1.757 -0.694 0.970 RESID 78 (K): 0.162 -0.069 -0.101 0.233 0.923 1.697 RESID 79 (G): 1.638 ----- -0.737 -0.118 ----- 1.078 RESID 80 (Q): 4.084 -0.311 1.001 1.363 -0.805 0.145 RESID 81 (R): -2.030 0.338 0.968 -0.523 1.074 0.026 RESID 82 (T): 0.539 0.612 0.919 -0.675 -0.040 -0.062 RESID 83 (D): 0.244 0.178 1.505 -1.304 -0.221 -0.426 RESID 85 (Y): 0.642 0.228 0.545 -1.633 -1.332 -0.582 RESID 86 (G): 1.433 ----- 0.574 0.593 ----- 0.441 RESID 87 (R): 0.983 -0.194 0.620 0.357 -1.486 0.059 RESID 88 (G): -1.582 ----- -1.253 0.350 ----- 0.222 RESID 89 (L): -2.398 0.728 -0.568 -1.309 1.950 -0.380 RESID 90 (A): -4.659 0.181 1.197 0.553 1.519 -0.227 RESID 91 (Y): 2.468 0.060 -1.080 -1.176 -1.471 0.081 RESID 92 (I): -1.907 0.294 -1.388 -1.709 -0.579 -1.499 RESID 93 (Y): -0.377 -0.185 -0.618 0.678 0.616 0.153 RESID 94 (A): -0.458 0.302 -1.296 -0.845 1.827 0.059 RESID 95 (D): 5.545 0.200 -0.375 1.714 0.772 0.605 RESID 96 (G): -1.194 ----- -0.522 0.492 ----- 0.774 RESID 97 (K): -1.666 0.097 0.348 -1.133 -0.211 -0.320 RESID 98 (M): 0.376 -0.365 0.791 -0.102 2.194 0.222 RESID 99 (V): -24.281 0.102 -0.535 -0.485 0.721 1.233 RESID 100 (N): -9.454 -0.149 -2.823 -0.466 -3.142 1.857 RESID 101 (E): -7.789 -0.267 -1.887 0.226 0.650 -2.049 RESID 102 (A): 0.068 -0.060 -0.353 0.069 -0.454 -0.079 RESID 103 (L): -2.818 -0.629 -0.234 -0.183 3.918 -0.495 RESID 104 (V): -2.133 -0.297 0.669 -0.377 0.972 -0.846 RESID 105 (R): 1.952 -0.094 -1.725 -2.069 -1.911 0.681 RESID 106 (Q): -3.749 0.057 0.158 -0.725 -0.660 -0.767 RESID 107 (G): 0.188 ----- -1.776 0.037 ----- 0.272 RESID 108 (L): -2.928 -0.220 -2.428 -0.973 0.090 -0.801 RESID 109 (A): -6.435 -0.256 -0.820 -0.654 3.046 -0.553 RESID 110 (K): -3.425 0.179 -0.093 -1.072 0.017 -0.952 RESID 111 (V): 2.394 0.190 0.995 0.390 -1.568 0.068 RESID 112 (A): 1.701 -0.565 -2.632 0.788 2.483 -0.431 RESID 114 (V): -6.188 -0.259 -0.373 -0.873 -1.631 -0.654 RESID 115 (Y): 0.995 0.399 1.437 -2.073 -1.318 0.345 RESID 116 (K): -2.941 -0.556 -0.353 2.244 -0.382 0.507 RESID 117 (P): ----- 0.139 -0.379 1.070 0.744 ----- RESID 118 (N): 8.379 0.434 0.712 -1.588 -0.968 1.006 RESID 119 (N): -0.278 0.029 3.071 -1.172 -1.011 -0.031 RESID 120 (T): 8.532 -0.698 1.955 6.090 -3.110 1.851 RESID 121 (H): -5.830 0.654 -0.691 -1.085 -1.160 -0.893 RESID 122 (E): -2.268 -0.330 -0.959 1.350 1.199 -1.596 RESID 123 (Q): -0.534 -0.233 0.535 1.493 -0.247 0.238 RESID 124 (L): 0.208 -0.041 0.767 0.959 0.371 0.083 RESID 125 (L): -0.593 0.024 0.135 0.779 -0.151 -0.255 RESID 126 (R): -0.751 0.085 1.039 0.321 -0.972 0.556 RESID 127 (K): 3.284 0.088 0.818 0.685 -0.190 -0.155 RESID 128 (S): 1.050 0.214 -0.710 0.627 -0.309 -0.131 RESID 129 (E): 2.175 -0.116 -0.935 -0.037 1.091 0.250 RESID 130 (A): -1.664 0.061 1.397 -0.090 -0.292 -0.227 RESID 131 (Q): -0.431 0.012 -0.881 0.189 -0.673 -0.287 RESID 132 (A): 0.890 -0.098 -0.044 0.376 -0.075 -0.053 RESID 133 (K): -0.906 -0.374 1.216 0.258 0.098 -0.032 RESID 134 (K): 4.061 -0.261 0.663 0.882 0.502 0.117 RESID 135 (E): -0.829 -0.373 -0.610 0.605 0.090 0.027 RESID 136 (K): 0.174 -0.606 -1.252 -0.006 -0.635 0.148 RESID 137 (L): -0.012 -0.025 0.104 0.416 1.428 -0.433 RESID 138 (N): -0.375 -0.581 -1.462 -0.290 0.322 0.124 RESID 139 (I): 10.719 -0.659 0.094 2.673 -0.251 0.158 RESID 140 (W): -1.293 0.080 -0.210 -0.578 -0.122 -0.128 RESID 141 (S): 0.518 -0.309 0.505 1.500 0.497 0.456 RESID 142 (E): 2.909 0.213 0.902 -2.132 0.458 -0.673 RESID 143 (D): 4.954 -0.637 0.685 1.603 -0.502 0.640 RESID 144 (N): -4.206 0.112 0.290 -1.554 -0.680 0.484 RESID 145 (A): 5.456 -0.099 2.365 1.137 -0.959 0.123 RESID 146 (D): 4.194 -0.095 1.424 0.922 -1.486 0.716 RESID 147 (S): 2.021 -0.667 -0.030 1.656 0.505 -0.293 RESID 148 (G): 1.818 ----- -0.564 -0.028 ----- 0.223 DATA CS_STAT_INFO N RMS: 3.864 ppm Count: 124 Average Difference: 0.333 +/- 3.865 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 140 Average Difference: 0.018 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 130 Average Difference: -0.067 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 131 Average Difference: -0.147 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 120 Average Difference: -0.068 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 124 Average Difference: -0.082 +/- 0.639 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 120.768 -0.468 RESID 2 (T): HA 4.430 4.430 4.235 0.195 RESID 2 (T): C 174.400 174.400 174.173 0.227 RESID 2 (T): CA 62.100 62.100 62.723 -0.623 RESID 2 (T): CB 69.900 69.900 68.444 1.456 RESID 2 (T): H 8.320 8.320 8.505 -0.185 RESID 3 (S): N 118.700 118.700 121.727 -3.027 RESID 3 (S): HA 5.000 5.000 4.650 0.350 RESID 3 (S): CA 58.400 58.400 57.604 0.796 RESID 3 (S): CB 68.800 68.800 66.366 2.434 RESID 3 (S): H 8.520 8.520 8.002 0.518 RESID 4 (T): HA 4.380 4.380 4.479 -0.099 RESID 4 (T): C 174.400 174.400 175.014 -0.614 RESID 4 (T): CA 62.000 62.000 62.718 -0.718 RESID 4 (T): CB 69.700 69.700 69.128 0.572 RESID 5 (K): N 124.000 124.000 117.708 6.292 RESID 5 (K): HA 4.370 4.370 3.958 0.412 RESID 5 (K): C 176.100 176.100 175.666 0.434 RESID 5 (K): CA 56.500 56.500 58.042 -1.542 RESID 5 (K): CB 32.900 32.900 30.815 2.085 RESID 5 (K): H 8.320 8.320 8.748 -0.428 RESID 6 (K): N 122.500 122.500 118.958 3.542 RESID 6 (K): HA 4.400 4.400 4.359 0.041 RESID 6 (K): C 176.200 176.200 175.960 0.240 RESID 6 (K): CA 55.900 55.900 55.418 0.482 RESID 6 (K): CB 33.600 33.600 33.938 -0.338 RESID 6 (K): H 8.220 8.220 7.462 0.758 RESID 7 (L): N 122.200 122.200 119.987 2.213 RESID 7 (L): HA 4.550 4.550 4.882 -0.332 RESID 7 (L): C 176.600 176.600 176.686 -0.086 RESID 7 (L): CA 54.800 54.800 53.660 1.140 RESID 7 (L): CB 41.500 41.500 44.354 -2.854 RESID 7 (L): H 8.340 8.340 8.292 0.048 RESID 8 (H): N 119.200 119.200 116.136 3.064 RESID 8 (H): HA 4.990 4.990 4.985 0.005 RESID 8 (H): C 173.700 173.700 174.193 -0.493 RESID 8 (H): CA 55.300 55.300 54.623 0.677 RESID 8 (H): CB 32.200 32.200 32.727 -0.527 RESID 8 (H): H 8.860 8.860 8.483 0.377 RESID 9 (K): N 124.000 124.000 123.398 0.602 RESID 9 (K): HA 4.840 4.840 4.748 0.092 RESID 9 (K): C 176.400 176.400 176.692 -0.292 RESID 9 (K): CA 55.700 55.700 55.541 0.159 RESID 9 (K): CB 34.700 34.700 33.856 0.844 RESID 9 (K): H 8.480 8.480 8.604 -0.124 RESID 10 (E): N 123.100 123.100 122.308 0.792 RESID 10 (E): HA 5.060 5.060 4.893 0.167 RESID 10 (E): C 173.200 173.200 174.077 -0.877 RESID 10 (E): CA 53.400 53.400 53.172 0.228 RESID 10 (E): CB 33.000 33.000 31.927 1.073 RESID 10 (E): H 9.390 9.390 8.771 0.619 RESID 11 (P): HA 4.900 4.900 4.809 0.091 RESID 11 (P): C 175.400 175.400 175.407 -0.007 RESID 11 (P): CA 63.100 63.100 62.902 0.198 RESID 11 (P): CB 33.000 33.000 32.258 0.742 RESID 12 (A): N 119.700 119.700 125.198 -5.498 RESID 12 (A): HA 4.990 4.990 5.650 -0.660 RESID 12 (A): C 175.400 175.400 175.762 -0.362 RESID 12 (A): CA 51.600 51.600 50.368 1.232 RESID 12 (A): CB 24.600 24.600 23.535 1.065 RESID 12 (A): H 8.070 8.070 8.990 -0.920 RESID 13 (T): N 109.100 109.100 114.002 -4.902 RESID 13 (T): HA 4.700 4.700 4.629 0.071 RESID 13 (T): C 174.000 174.000 172.965 1.035 RESID 13 (T): CA 60.700 60.700 61.307 -0.607 RESID 13 (T): CB 71.600 71.600 72.282 -0.682 RESID 13 (T): H 8.090 8.090 8.097 -0.007 RESID 14 (L): N 125.200 125.200 126.458 -1.258 RESID 14 (L): HA 4.140 4.140 4.231 -0.091 RESID 14 (L): C 176.700 176.700 175.555 1.145 RESID 14 (L): CA 56.800 56.800 55.950 0.850 RESID 14 (L): CB 42.900 42.900 42.887 0.013 RESID 14 (L): H 9.150 9.150 8.798 0.352 RESID 15 (I): N 125.200 125.200 124.062 1.138 RESID 15 (I): HA 4.220 4.220 4.317 -0.097 RESID 15 (I): C 175.900 175.900 176.066 -0.166 RESID 15 (I): CA 64.300 64.300 62.524 1.776 RESID 15 (I): CB 38.700 38.700 39.630 -0.930 RESID 15 (I): H 8.460 8.460 8.486 -0.026 RESID 16 (K): N 114.100 114.100 118.992 -4.892 RESID 16 (K): HA 4.460 4.460 4.603 -0.143 RESID 16 (K): C 174.000 174.000 174.187 -0.187 RESID 16 (K): CA 56.600 56.600 54.983 1.617 RESID 16 (K): CB 35.300 35.300 36.219 -0.919 RESID 16 (K): H 8.050 8.050 8.345 -0.295 RESID 17 (A): N 129.100 129.100 126.415 2.685 RESID 17 (A): HA 4.480 4.480 4.508 -0.028 RESID 17 (A): C 175.700 175.700 176.974 -1.274 RESID 17 (A): CA 52.300 52.300 51.343 0.957 RESID 17 (A): CB 18.200 18.200 19.215 -1.015 RESID 17 (A): H 9.470 9.470 8.638 0.832 RESID 18 (I): N 123.500 123.500 123.093 0.407 RESID 18 (I): HA 4.110 4.110 3.950 0.160 RESID 18 (I): C 175.100 175.100 176.487 -1.387 RESID 18 (I): CA 63.200 63.200 62.811 0.389 RESID 18 (I): CB 37.800 37.800 38.086 -0.286 RESID 18 (I): H 8.070 8.070 8.465 -0.395 RESID 19 (D): N 120.500 120.500 115.504 4.996 RESID 19 (D): HA 4.730 4.730 4.800 -0.070 RESID 19 (D): C 176.800 176.800 177.051 -0.251 RESID 19 (D): CA 53.400 53.400 53.681 -0.281 RESID 19 (D): CB 40.100 40.100 42.644 -2.544 RESID 19 (D): H 8.290 8.290 8.012 0.278 RESID 20 (G): N 103.500 103.500 107.040 -3.540 RESID 20 (G): C 173.300 173.300 175.215 -1.915 RESID 20 (G): CA 47.700 47.700 46.843 0.857 RESID 20 (G): H 8.460 8.460 8.689 -0.229 RESID 21 (D): N 111.200 111.200 119.632 -8.432 RESID 21 (D): HA 4.850 4.850 4.572 0.278 RESID 21 (D): C 175.300 175.300 175.122 0.178 RESID 21 (D): CA 52.100 52.100 55.660 -3.560 RESID 21 (D): CB 40.600 40.600 41.752 -1.152 RESID 21 (D): H 7.640 7.640 8.215 -0.575 RESID 22 (T): N 113.200 113.200 115.182 -1.982 RESID 22 (T): HA 5.700 5.700 5.175 0.525 RESID 22 (T): C 174.000 174.000 173.295 0.705 RESID 22 (T): CA 61.000 61.000 61.548 -0.548 RESID 22 (T): CB 71.800 71.800 71.286 0.514 RESID 22 (T): H 7.610 7.610 7.370 0.240 RESID 23 (V): N 118.000 118.000 120.227 -2.227 RESID 23 (V): HA 4.620 4.620 4.789 -0.169 RESID 23 (V): C 172.100 172.100 173.438 -1.338 RESID 23 (V): CA 60.100 60.100 59.876 0.224 RESID 23 (V): CB 36.200 36.200 35.383 0.817 RESID 23 (V): H 8.910 8.910 9.388 -0.478 RESID 24 (K): N 127.000 127.000 122.788 4.212 RESID 24 (K): HA 5.440 5.440 5.122 0.318 RESID 24 (K): C 175.200 175.200 174.828 0.372 RESID 24 (K): CA 55.600 55.600 55.146 0.454 RESID 24 (K): CB 34.400 34.400 34.603 -0.203 RESID 24 (K): H 9.470 9.470 8.997 0.473 RESID 25 (L): N 127.000 127.000 122.768 4.232 RESID 25 (L): HA 5.210 5.210 4.983 0.227 RESID 25 (L): C 174.500 174.500 174.740 -0.240 RESID 25 (L): CA 53.100 53.100 52.956 0.144 RESID 25 (L): CB 45.500 45.500 45.110 0.390 RESID 25 (L): H 9.380 9.380 9.061 0.319 RESID 26 (M): N 122.000 122.000 120.067 1.933 RESID 26 (M): HA 4.880 4.880 4.789 0.091 RESID 26 (M): C 175.100 175.100 174.317 0.783 RESID 26 (M): CA 54.700 54.700 54.932 -0.232 RESID 26 (M): CB 31.400 31.400 33.615 -2.215 RESID 26 (M): H 9.530 9.530 8.905 0.625 RESID 27 (Y): N 129.600 129.600 129.595 0.005 RESID 27 (Y): HA 5.050 5.050 4.731 0.319 RESID 27 (Y): C 173.900 173.900 175.410 -1.510 RESID 27 (Y): CA 57.000 57.000 56.788 0.212 RESID 27 (Y): CB 41.700 41.700 38.604 3.096 RESID 27 (Y): H 9.040 9.040 8.991 0.049 RESID 28 (K): N 127.600 127.600 128.328 -0.728 RESID 28 (K): HA 3.590 3.590 3.792 -0.202 RESID 28 (K): C 176.900 176.900 175.749 1.151 RESID 28 (K): CA 57.100 57.100 57.260 -0.160 RESID 28 (K): CB 29.700 29.700 30.061 -0.361 RESID 28 (K): H 9.310 9.310 8.611 0.699 RESID 29 (G): N 102.400 102.400 102.664 -0.264 RESID 29 (G): C 173.600 173.600 174.315 -0.715 RESID 29 (G): CA 45.600 45.600 44.923 0.677 RESID 29 (G): H 8.450 8.450 8.610 -0.160 RESID 30 (Q): N 119.300 119.300 120.437 -1.137 RESID 30 (Q): HA 5.030 5.030 4.886 0.144 RESID 30 (Q): C 173.200 173.200 173.592 -0.392 RESID 30 (Q): CA 52.200 52.200 51.983 0.217 RESID 30 (Q): CB 31.200 31.200 29.341 1.859 RESID 30 (Q): H 7.820 7.820 7.939 -0.119 RESID 31 (P): HA 4.880 4.880 4.857 0.023 RESID 31 (P): C 177.400 177.400 176.358 1.042 RESID 31 (P): CA 62.600 62.600 63.118 -0.519 RESID 31 (P): CB 31.900 31.900 32.297 -0.397 RESID 32 (M): N 125.700 125.700 125.327 0.373 RESID 32 (M): HA 4.670 4.670 4.931 -0.261 RESID 32 (M): C 174.600 174.600 174.310 0.290 RESID 32 (M): CA 55.800 55.800 55.551 0.249 RESID 32 (M): CB 37.200 37.200 36.939 0.261 RESID 32 (M): H 9.570 9.570 9.354 0.216 RESID 33 (T): N 123.600 123.600 123.012 0.588 RESID 33 (T): HA 4.510 4.510 4.993 -0.483 RESID 33 (T): C 173.100 173.100 174.428 -1.328 RESID 33 (T): CA 64.300 64.300 63.380 0.921 RESID 33 (T): CB 68.800 68.800 68.955 -0.155 RESID 33 (T): H 8.990 8.990 8.493 0.497 RESID 34 (F): N 126.100 126.100 127.490 -1.390 RESID 34 (F): HA 4.890 4.890 5.244 -0.354 RESID 34 (F): C 173.400 173.400 174.416 -1.016 RESID 34 (F): CA 57.300 57.300 57.085 0.215 RESID 34 (F): CB 41.900 41.900 42.850 -0.950 RESID 34 (F): H 9.610 9.610 9.484 0.126 RESID 35 (R): N 124.200 124.200 119.816 4.384 RESID 35 (R): HA 5.080 5.080 5.483 -0.403 RESID 35 (R): C 174.600 174.600 174.031 0.569 RESID 35 (R): CA 52.100 52.100 54.676 -2.576 RESID 35 (R): CB 33.600 33.600 35.299 -1.699 RESID 35 (R): H 9.640 9.640 9.227 0.413 RESID 38 (L): HA 4.330 4.330 4.390 -0.060 RESID 38 (L): C 175.200 175.200 176.782 -1.582 RESID 38 (L): CA 56.600 56.600 56.007 0.593 RESID 38 (L): CB 40.100 40.100 41.680 -1.580 RESID 39 (V): N 104.500 104.500 112.005 -7.505 RESID 39 (V): HA 5.580 5.580 5.076 0.504 RESID 39 (V): C 175.600 175.600 174.637 0.963 RESID 39 (V): CA 57.800 57.800 58.650 -0.850 RESID 39 (V): CB 36.400 36.400 34.212 2.188 RESID 39 (V): H 6.920 6.920 7.268 -0.348 RESID 40 (D): N 121.500 121.500 125.663 -4.163 RESID 40 (D): HA 5.260 5.260 5.024 0.236 RESID 40 (D): C 174.600 174.600 175.480 -0.880 RESID 40 (D): CA 54.100 54.100 52.757 1.343 RESID 40 (D): CB 44.100 44.100 42.963 1.137 RESID 40 (D): H 8.880 8.880 9.078 -0.198 RESID 41 (T): N 118.700 118.700 116.880 1.820 RESID 41 (T): HA 5.020 5.020 4.944 0.076 RESID 41 (T): CA 58.300 58.300 58.391 -0.091 RESID 41 (T): CB 68.900 68.900 69.070 -0.170 RESID 41 (T): H 8.520 8.520 8.319 0.201 RESID 42 (P): HA 4.440 4.440 4.455 -0.015 RESID 42 (P): CA 62.200 62.200 62.983 -0.783 RESID 42 (P): CB 32.300 32.300 30.116 2.184 RESID 50 (G): C 179.800 179.800 173.713 6.087 RESID 51 (V): N 119.200 119.200 119.991 -0.791 RESID 51 (V): HA 4.160 4.160 3.970 0.190 RESID 51 (V): C 178.600 178.600 175.142 3.458 RESID 51 (V): CA 63.500 63.500 64.457 -0.957 RESID 51 (V): H 7.820 7.820 8.522 -0.702 RESID 54 (Y): C 176.300 176.300 175.454 0.846 RESID 55 (G): N 108.900 108.900 112.789 -3.889 RESID 55 (G): C 174.300 174.300 171.916 2.384 RESID 55 (G): CA 48.400 48.400 44.437 3.963 RESID 55 (G): H 8.810 8.810 7.964 0.846 RESID 57 (E): HA 4.010 4.010 4.133 -0.123 RESID 57 (E): C 179.500 179.500 177.044 2.456 RESID 57 (E): CA 61.700 61.700 57.209 4.492 RESID 58 (A): N 125.000 125.000 123.086 1.914 RESID 58 (A): HA 4.170 4.170 4.037 0.133 RESID 58 (A): C 178.700 178.700 179.679 -0.979 RESID 58 (A): CA 55.800 55.800 55.235 0.565 RESID 58 (A): CB 18.200 18.200 18.102 0.098 RESID 58 (A): H 8.940 8.940 8.047 0.893 RESID 59 (S): N 111.900 111.900 114.642 -2.742 RESID 59 (S): HA 3.740 3.740 4.311 -0.571 RESID 59 (S): C 177.100 177.100 176.466 0.634 RESID 59 (S): CA 62.000 62.000 61.050 0.950 RESID 59 (S): CB 62.900 62.900 62.483 0.417 RESID 59 (S): H 8.340 8.340 7.924 0.416 RESID 60 (A): N 122.900 122.900 123.816 -0.916 RESID 60 (A): HA 4.070 4.070 4.176 -0.106 RESID 60 (A): C 179.100 179.100 179.597 -0.497 RESID 60 (A): CA 55.100 55.100 54.629 0.471 RESID 60 (A): CB 18.200 18.200 18.290 -0.090 RESID 60 (A): H 8.440 8.440 7.954 0.486 RESID 61 (F): N 121.700 121.700 119.648 2.052 RESID 61 (F): HA 4.050 4.050 4.136 -0.086 RESID 61 (F): C 178.100 178.100 177.229 0.871 RESID 61 (F): CA 61.800 61.800 62.209 -0.409 RESID 61 (F): CB 39.800 39.800 39.333 0.467 RESID 61 (F): H 8.190 8.190 8.711 -0.521 RESID 62 (T): N 120.200 120.200 116.184 4.016 RESID 62 (T): HA 3.560 3.560 3.885 -0.325 RESID 62 (T): C 175.300 175.300 176.206 -0.906 RESID 62 (T): CA 67.600 67.600 67.569 0.032 RESID 62 (T): CB 68.400 68.400 68.476 -0.076 RESID 62 (T): H 8.540 8.540 8.648 -0.108 RESID 63 (K): N 120.000 120.000 121.319 -1.319 RESID 63 (K): HA 3.560 3.560 3.881 -0.321 RESID 63 (K): C 176.800 176.800 178.432 -1.632 RESID 63 (K): CA 60.400 60.400 59.593 0.807 RESID 63 (K): CB 33.300 33.300 32.570 0.730 RESID 63 (K): H 7.910 7.910 7.854 0.056 RESID 64 (K): N 117.200 117.200 119.601 -2.401 RESID 64 (K): HA 3.940 3.940 3.991 -0.051 RESID 64 (K): C 178.700 178.700 179.236 -0.536 RESID 64 (K): CA 59.200 59.200 58.936 0.264 RESID 64 (K): CB 31.900 31.900 32.093 -0.193 RESID 64 (K): H 8.000 8.000 8.138 -0.138 RESID 65 (M): N 116.200 116.200 115.965 0.235 RESID 65 (M): HA 3.890 3.890 4.185 -0.295 RESID 65 (M): C 179.200 179.200 178.358 0.842 RESID 65 (M): CA 59.800 59.800 58.651 1.149 RESID 65 (M): CB 32.200 32.200 32.739 -0.539 RESID 65 (M): H 7.680 7.680 7.653 0.027 RESID 66 (V): N 107.700 107.700 114.522 -6.822 RESID 66 (V): HA 4.150 4.150 3.786 0.364 RESID 66 (V): C 177.500 177.500 177.393 0.107 RESID 66 (V): CA 64.300 64.300 64.853 -0.552 RESID 66 (V): CB 31.100 31.100 31.711 -0.611 RESID 66 (V): H 8.220 8.220 7.749 0.471 RESID 67 (E): N 121.000 121.000 118.067 2.933 RESID 67 (E): HA 3.960 3.960 4.127 -0.167 RESID 67 (E): C 178.000 178.000 177.953 0.047 RESID 67 (E): CA 59.200 59.200 58.678 0.521 RESID 67 (E): CB 29.100 29.100 29.729 -0.629 RESID 67 (E): H 8.750 8.750 8.161 0.589 RESID 68 (N): N 113.400 113.400 116.159 -2.759 RESID 68 (N): HA 4.660 4.660 4.637 0.023 RESID 68 (N): C 174.600 174.600 174.494 0.106 RESID 68 (N): CA 53.400 53.400 54.383 -0.983 RESID 68 (N): CB 38.900 38.900 39.453 -0.553 RESID 68 (N): H 7.400 7.400 7.529 -0.129 RESID 69 (A): N 121.100 121.100 121.185 -0.085 RESID 69 (A): HA 4.490 4.490 4.138 0.352 RESID 69 (A): C 177.800 177.800 176.569 1.231 RESID 69 (A): CA 51.400 51.400 52.396 -0.996 RESID 69 (A): CB 19.200 19.200 19.242 -0.042 RESID 69 (A): H 6.680 6.680 7.247 -0.567 RESID 70 (K): N 125.700 125.700 121.963 3.737 RESID 70 (K): HA 4.370 4.370 4.352 0.018 RESID 70 (K): C 177.800 177.800 177.425 0.375 RESID 70 (K): CA 57.800 57.800 56.801 0.999 RESID 70 (K): CB 32.000 32.000 33.472 -1.472 RESID 70 (K): H 10.130 10.130 8.740 1.390 RESID 71 (K): N 121.300 121.300 119.873 1.427 RESID 71 (K): HA 4.660 4.660 4.587 0.073 RESID 71 (K): C 174.600 174.600 175.053 -0.453 RESID 71 (K): CA 55.500 55.500 55.666 -0.166 RESID 71 (K): CB 35.400 35.400 32.995 2.405 RESID 71 (K): H 8.920 8.920 7.917 1.003 RESID 72 (I): N 128.900 128.900 127.578 1.322 RESID 72 (I): HA 5.240 5.240 5.020 0.220 RESID 72 (I): C 175.300 175.300 175.149 0.151 RESID 72 (I): CA 58.700 58.700 60.545 -1.845 RESID 72 (I): CB 38.100 38.100 39.203 -1.103 RESID 72 (I): H 8.960 8.960 8.218 0.742 RESID 73 (E): N 123.100 123.100 127.508 -4.408 RESID 73 (E): HA 5.240 5.240 5.288 -0.048 RESID 73 (E): C 174.900 174.900 175.544 -0.644 RESID 73 (E): CA 53.600 53.600 54.385 -0.785 RESID 73 (E): CB 36.200 36.200 33.310 2.890 RESID 73 (E): H 8.810 8.810 9.094 -0.284 RESID 74 (V): N 117.300 117.300 119.315 -2.015 RESID 74 (V): HA 4.550 4.550 4.748 -0.198 RESID 74 (V): C 174.000 174.000 174.355 -0.355 RESID 74 (V): CA 59.500 59.500 59.563 -0.063 RESID 74 (V): CB 34.200 34.200 32.184 2.016 RESID 74 (V): H 9.510 9.510 9.035 0.475 RESID 75 (E): N 126.900 126.900 128.735 -1.835 RESID 75 (E): HA 5.160 5.160 5.066 0.094 RESID 75 (E): C 175.600 175.600 175.671 -0.071 RESID 75 (E): CA 54.500 54.500 53.991 0.509 RESID 75 (E): CB 35.900 35.900 32.044 3.856 RESID 75 (E): H 8.860 8.860 9.119 -0.259 RESID 76 (F): N 126.400 126.400 127.535 -1.135 RESID 76 (F): HA 4.740 4.740 5.014 -0.274 RESID 76 (F): C 175.600 175.600 176.214 -0.614 RESID 76 (F): CA 59.500 59.500 59.078 0.422 RESID 76 (F): CB 39.700 39.700 39.799 -0.099 RESID 76 (F): H 8.770 8.770 8.417 0.353 RESID 77 (D): N 123.000 123.000 123.550 -0.550 RESID 77 (D): HA 5.310 5.310 4.918 0.392 RESID 77 (D): C 177.600 177.600 176.999 0.601 RESID 77 (D): CA 51.800 51.800 54.358 -2.558 RESID 77 (D): CB 42.900 42.900 43.289 -0.389 RESID 77 (D): H 9.310 9.310 8.840 0.470 RESID 78 (K): N 119.100 119.100 119.155 -0.055 RESID 78 (K): HA 4.240 4.240 4.463 -0.223 RESID 78 (K): C 177.100 177.100 176.867 0.233 RESID 78 (K): CA 57.700 57.700 57.404 0.296 RESID 78 (K): CB 33.400 33.400 32.637 0.763 RESID 78 (K): H 10.360 10.360 8.639 1.721 RESID 79 (G): N 111.100 111.100 109.247 1.853 RESID 79 (G): C 173.600 173.600 173.627 -0.027 RESID 79 (G): CA 44.500 44.500 44.192 0.308 RESID 79 (G): H 8.680 8.680 7.689 0.991 RESID 80 (Q): N 124.800 124.800 120.640 4.160 RESID 80 (Q): HA 4.140 4.140 4.336 -0.196 RESID 80 (Q): C 176.900 176.900 176.035 0.865 RESID 80 (Q): CA 57.200 57.200 56.213 0.987 RESID 80 (Q): CB 29.200 29.200 29.529 -0.329 RESID 80 (Q): H 8.800 8.800 8.271 0.529 RESID 81 (R): N 120.700 120.700 121.964 -1.264 RESID 81 (R): HA 4.620 4.620 4.309 0.311 RESID 81 (R): C 176.200 176.200 175.507 0.693 RESID 81 (R): CA 57.500 57.500 58.050 -0.550 RESID 81 (R): CB 32.000 32.000 30.758 1.242 RESID 81 (R): H 8.640 8.640 8.723 -0.083 RESID 82 (T): N 107.900 107.900 107.685 0.215 RESID 82 (T): HA 5.540 5.540 4.739 0.801 RESID 82 (T): C 174.600 174.600 173.869 0.731 RESID 82 (T): CA 58.400 58.400 59.571 -1.171 RESID 82 (T): CB 72.500 72.500 71.178 1.322 RESID 82 (T): H 7.300 7.300 7.393 -0.093 RESID 83 (D): N 121.300 121.300 121.917 -0.617 RESID 83 (D): HA 4.660 4.660 4.480 0.180 RESID 83 (D): C 179.000 179.000 177.823 1.177 RESID 83 (D): CA 51.700 51.700 53.538 -1.837 RESID 83 (D): CB 42.100 42.100 42.388 -0.288 RESID 83 (D): H 8.590 8.590 8.791 -0.201 RESID 85 (Y): N 119.300 119.300 115.491 3.809 RESID 85 (Y): HA 4.600 4.600 4.593 0.007 RESID 85 (Y): C 176.100 176.100 175.171 0.929 RESID 85 (Y): CA 57.100 57.100 57.318 -0.218 RESID 85 (Y): CB 37.900 37.900 38.516 -0.616 RESID 85 (Y): H 7.650 7.650 7.720 -0.070 RESID 86 (G): N 108.500 108.500 107.142 1.358 RESID 86 (G): C 174.400 174.400 174.736 -0.336 RESID 86 (G): CA 45.400 45.400 44.758 0.642 RESID 86 (G): H 8.120 8.120 8.147 -0.027 RESID 87 (R): N 121.600 121.600 121.058 0.542 RESID 87 (R): HA 4.430 4.430 4.439 -0.009 RESID 87 (R): C 177.000 177.000 176.677 0.323 RESID 87 (R): CA 55.300 55.300 55.791 -0.491 RESID 87 (R): CB 30.000 30.000 30.727 -0.727 RESID 87 (R): H 8.600 8.600 7.447 1.153 RESID 88 (G): N 108.000 108.000 105.783 2.217 RESID 88 (G): C 171.800 171.800 172.311 -0.511 RESID 88 (G): CA 44.800 44.800 43.568 1.232 RESID 88 (G): H 8.780 8.780 8.134 0.646 RESID 89 (L): N 125.100 125.100 124.447 0.653 RESID 89 (L): HA 5.190 5.190 5.205 -0.015 RESID 89 (L): C 174.800 174.800 175.653 -0.853 RESID 89 (L): CA 52.800 52.800 53.774 -0.974 RESID 89 (L): CB 42.900 42.900 42.780 0.120 RESID 89 (L): H 8.220 8.220 8.547 -0.327 RESID 90 (A): N 119.900 119.900 125.115 -5.215 RESID 90 (A): HA 4.790 4.790 4.643 0.147 RESID 90 (A): C 177.000 177.000 175.692 1.308 RESID 90 (A): CA 50.800 50.800 50.556 0.244 RESID 90 (A): CB 23.700 23.700 22.140 1.560 RESID 90 (A): H 7.400 7.400 8.104 -0.704 RESID 91 (Y): N 122.400 122.400 119.842 2.558 RESID 91 (Y): HA 4.650 4.650 4.473 0.177 RESID 91 (Y): C 174.600 174.600 175.304 -0.704 RESID 91 (Y): CA 57.200 57.200 58.114 -0.914 RESID 91 (Y): CB 37.600 37.600 39.318 -1.718 RESID 91 (Y): H 9.000 9.000 9.009 -0.009 RESID 92 (I): N 122.200 122.200 124.706 -2.506 RESID 92 (I): HA 4.950 4.950 4.653 0.297 RESID 92 (I): C 173.700 173.700 175.205 -1.505 RESID 92 (I): CA 58.700 58.700 60.611 -1.911 RESID 92 (I): CB 38.900 38.900 39.165 -0.265 RESID 92 (I): H 7.830 7.830 8.420 -0.590 RESID 93 (Y): N 126.200 126.200 127.462 -1.262 RESID 93 (Y): HA 5.080 5.080 5.088 -0.008 RESID 93 (Y): C 173.900 173.900 174.584 -0.684 RESID 93 (Y): CA 56.500 56.500 56.046 0.454 RESID 93 (Y): CB 41.500 41.500 40.056 1.444 RESID 93 (Y): H 9.540 9.540 9.363 0.177 RESID 94 (A): N 125.700 125.700 126.779 -1.079 RESID 94 (A): HA 4.960 4.960 4.538 0.422 RESID 94 (A): C 175.700 175.700 176.983 -1.283 RESID 94 (A): CA 49.700 49.700 50.567 -0.867 RESID 94 (A): CB 20.900 20.900 19.172 1.728 RESID 94 (A): H 9.230 9.230 9.228 0.002 RESID 95 (D): N 127.600 127.600 124.886 2.714 RESID 95 (D): HA 4.430 4.430 4.260 0.170 RESID 95 (D): C 176.100 176.100 176.442 -0.342 RESID 95 (D): CA 56.500 56.500 55.358 1.142 RESID 95 (D): CB 39.500 39.500 40.021 -0.521 RESID 95 (D): H 9.720 9.720 9.091 0.629 RESID 96 (G): N 103.000 103.000 102.468 0.532 RESID 96 (G): C 173.800 173.800 174.266 -0.466 RESID 96 (G): CA 45.400 45.400 45.147 0.253 RESID 96 (G): H 9.420 9.420 8.385 1.035 RESID 97 (K): N 121.400 121.400 123.370 -1.970 RESID 97 (K): HA 4.670 4.670 4.622 0.048 RESID 97 (K): C 176.000 176.000 176.018 -0.018 RESID 97 (K): CA 54.200 54.200 54.561 -0.361 RESID 97 (K): CB 33.100 33.100 32.939 0.161 RESID 97 (K): H 7.870 7.870 8.044 -0.174 RESID 98 (M): N 127.000 127.000 124.567 2.433 RESID 98 (M): HA 3.780 3.780 4.281 -0.501 RESID 98 (M): C 177.700 177.700 176.741 0.959 RESID 98 (M): CA 56.100 56.100 56.093 0.007 RESID 98 (M): CB 34.700 34.700 31.167 3.533 RESID 98 (M): H 9.280 9.280 8.930 0.350 RESID 99 (V): N 103.700 103.700 125.657 -21.957 RESID 99 (V): HA 3.730 3.730 3.627 0.103 RESID 99 (V): C 177.200 177.200 177.796 -0.596 RESID 99 (V): CA 66.100 66.100 66.742 -0.642 RESID 99 (V): CB 32.400 32.400 31.378 1.022 RESID 99 (V): H 10.190 10.190 8.928 1.262 RESID 100 (N): N 108.600 108.600 116.870 -8.270 RESID 100 (N): HA 4.080 4.080 4.306 -0.226 RESID 100 (N): C 174.200 174.200 177.239 -3.039 RESID 100 (N): CA 57.200 57.200 56.521 0.679 RESID 100 (N): CB 34.700 34.700 37.782 -3.082 RESID 100 (N): H 9.670 9.670 8.121 1.549 RESID 101 (E): N 112.800 112.800 120.886 -8.086 RESID 101 (E): HA 3.660 3.660 4.016 -0.356 RESID 101 (E): C 176.100 176.100 178.203 -2.103 RESID 101 (E): CA 59.800 59.800 59.294 0.506 RESID 101 (E): CB 30.200 30.200 29.429 0.771 RESID 101 (E): H 6.150 6.150 7.592 -1.442 RESID 102 (A): N 122.600 122.600 123.003 -0.403 RESID 102 (A): HA 4.070 4.070 4.142 -0.072 RESID 102 (A): C 179.800 179.800 180.116 -0.316 RESID 102 (A): CA 55.300 55.300 55.298 0.002 RESID 102 (A): CB 17.900 17.900 18.324 -0.424 RESID 102 (A): H 7.810 7.810 7.618 0.192 RESID 103 (L): N 116.100 116.100 118.716 -2.616 RESID 103 (L): HA 3.280 3.280 3.536 -0.256 RESID 103 (L): C 178.900 178.900 178.929 -0.029 RESID 103 (L): CA 57.800 57.800 57.873 -0.073 RESID 103 (L): CB 45.500 45.500 41.530 3.970 RESID 103 (L): H 8.070 8.070 8.463 -0.393 RESID 104 (V): N 116.600 116.600 118.834 -2.234 RESID 104 (V): HA 3.870 3.870 4.130 -0.260 RESID 104 (V): C 180.300 180.300 179.394 0.906 RESID 104 (V): CA 65.000 65.000 66.007 -1.007 RESID 104 (V): CB 32.000 32.000 31.558 0.442 RESID 104 (V): H 6.890 6.890 7.627 -0.737 RESID 105 (R): N 122.400 122.400 120.557 1.843 RESID 105 (R): HA 4.130 4.130 4.278 -0.148 RESID 105 (R): C 176.000 176.000 177.808 -1.808 RESID 105 (R): CA 57.000 57.000 58.720 -1.720 RESID 105 (R): CB 28.300 28.300 30.068 -1.768 RESID 105 (R): H 9.140 9.140 8.512 0.628 RESID 106 (Q): N 112.000 112.000 115.733 -3.733 RESID 106 (Q): HA 4.320 4.320 4.231 0.089 RESID 106 (Q): C 175.600 175.600 175.779 -0.179 RESID 106 (Q): CA 53.800 53.800 54.992 -1.192 RESID 106 (Q): CB 28.300 28.300 28.854 -0.554 RESID 106 (Q): H 7.120 7.120 7.889 -0.769 RESID 107 (G): N 107.100 107.100 106.203 0.897 RESID 107 (G): C 172.400 172.400 174.466 -2.066 RESID 107 (G): CA 46.300 46.300 46.037 0.263 RESID 107 (G): H 8.080 8.080 7.726 0.354 RESID 108 (L): N 115.100 115.100 118.179 -3.079 RESID 108 (L): HA 4.300 4.300 4.644 -0.344 RESID 108 (L): C 172.500 172.500 175.529 -3.029 RESID 108 (L): CA 53.300 53.300 54.432 -1.132 RESID 108 (L): CB 43.500 43.500 42.633 0.867 RESID 108 (L): H 7.810 7.810 8.369 -0.559 RESID 109 (A): N 112.900 112.900 118.479 -5.579 RESID 109 (A): HA 4.500 4.500 4.775 -0.275 RESID 109 (A): C 174.800 174.800 175.744 -0.944 RESID 109 (A): CA 49.900 49.900 50.491 -0.591 RESID 109 (A): CB 24.900 24.900 21.770 3.130 RESID 109 (A): H 6.950 6.950 7.393 -0.443 RESID 110 (K): N 117.700 117.700 121.106 -3.406 RESID 110 (K): HA 5.120 5.120 4.944 0.176 RESID 110 (K): C 175.800 175.800 175.723 0.077 RESID 110 (K): CA 53.800 53.800 54.492 -0.692 RESID 110 (K): CB 35.300 35.300 35.664 -0.364 RESID 110 (K): H 7.890 7.890 8.869 -0.979 RESID 111 (V): N 123.100 123.100 121.313 1.787 RESID 111 (V): HA 4.630 4.630 4.316 0.314 RESID 111 (V): C 176.500 176.500 174.789 1.711 RESID 111 (V): CA 63.100 63.100 62.165 0.935 RESID 111 (V): CB 30.600 30.600 32.794 -2.194 RESID 111 (V): H 9.180 9.180 9.236 -0.056 RESID 112 (A): N 131.500 131.500 129.415 2.085 RESID 112 (A): HA 4.150 4.150 4.650 -0.500 RESID 112 (A): C 173.300 173.300 176.325 -3.025 RESID 112 (A): CA 51.300 51.300 50.066 1.234 RESID 112 (A): CB 23.900 23.900 21.418 2.482 RESID 112 (A): H 8.000 8.000 8.466 -0.466 RESID 114 (V): N 123.100 123.100 124.703 -1.603 RESID 114 (V): HA 3.550 3.550 4.047 -0.497 RESID 114 (V): C 174.600 174.600 175.567 -0.967 RESID 114 (V): CA 62.000 62.000 62.684 -0.684 RESID 114 (V): CB 30.300 30.300 32.062 -1.762 RESID 114 (V): H 7.480 7.480 8.588 -1.108 RESID 115 (Y): N 130.100 130.100 130.211 -0.111 RESID 115 (Y): HA 4.940 4.940 4.668 0.272 RESID 115 (Y): C 175.700 175.700 174.279 1.421 RESID 115 (Y): CA 54.900 54.900 56.378 -1.478 RESID 115 (Y): CB 38.200 38.200 39.059 -0.859 RESID 115 (Y): H 8.970 8.970 8.913 0.057 RESID 116 (K): N 125.400 125.400 128.146 -2.746 RESID 116 (K): HA 3.940 3.940 4.388 -0.448 RESID 116 (K): C 175.100 175.100 175.692 -0.592 RESID 116 (K): CA 56.400 56.400 55.355 1.045 RESID 116 (K): CB 31.600 31.600 31.960 -0.360 RESID 116 (K): H 8.770 8.770 8.410 0.360 RESID 117 (P): HA 4.620 4.620 4.528 0.092 RESID 117 (P): C 175.600 175.600 175.907 -0.307 RESID 117 (P): CA 64.100 64.100 63.008 1.092 RESID 117 (P): CB 32.600 32.600 31.886 0.714 RESID 118 (N): N 128.800 128.800 120.376 8.424 RESID 118 (N): HA 5.310 5.310 5.084 0.226 RESID 118 (N): C 174.500 174.500 173.978 0.522 RESID 118 (N): CA 51.600 51.600 53.465 -1.865 RESID 118 (N): CB 36.200 36.200 37.692 -1.492 RESID 118 (N): H 8.710 8.710 7.790 0.920 RESID 119 (N): N 117.600 117.600 118.381 -0.781 RESID 119 (N): HA 5.020 5.020 4.998 0.022 RESID 119 (N): C 177.500 177.500 176.593 0.907 RESID 119 (N): CA 51.900 51.900 53.415 -1.515 RESID 119 (N): CB 39.100 39.100 39.996 -0.896 RESID 119 (N): H 8.120 8.120 8.388 -0.268 RESID 120 (T): N 124.400 124.400 118.577 5.823 RESID 120 (T): HA 3.850 3.850 4.048 -0.198 RESID 120 (T): C 176.400 176.400 175.240 1.160 RESID 120 (T): CA 69.100 69.100 66.864 2.236 RESID 120 (T): CB 66.800 66.800 68.538 -1.738 RESID 120 (T): H 10.730 10.730 9.297 1.433 RESID 121 (H): N 113.400 113.400 117.299 -3.899 RESID 121 (H): HA 5.420 5.420 4.836 0.584 RESID 121 (H): C 174.800 174.800 175.281 -0.481 RESID 121 (H): CA 53.900 53.900 55.224 -1.324 RESID 121 (H): CB 29.400 29.400 30.166 -0.766 RESID 121 (H): H 6.860 6.860 7.626 -0.766 RESID 122 (E): N 120.200 120.200 121.923 -1.723 RESID 122 (E): HA 3.700 3.700 3.995 -0.295 RESID 122 (E): C 177.200 177.200 178.043 -0.843 RESID 122 (E): CA 61.200 61.200 60.507 0.693 RESID 122 (E): CB 29.900 29.900 29.624 0.276 RESID 122 (E): H 7.540 7.540 7.794 -0.254 RESID 123 (Q): N 117.200 117.200 117.597 -0.397 RESID 123 (Q): HA 3.970 3.970 4.092 -0.122 RESID 123 (Q): C 178.600 178.600 178.228 0.372 RESID 123 (Q): CA 59.500 59.500 58.346 1.154 RESID 123 (Q): CB 27.100 27.100 27.546 -0.445 RESID 123 (Q): H 8.920 8.920 8.390 0.530 RESID 124 (L): N 122.000 122.000 122.330 -0.330 RESID 124 (L): HA 4.090 4.090 4.177 -0.087 RESID 124 (L): C 179.100 179.100 178.354 0.746 RESID 124 (L): CA 58.600 58.600 57.398 1.202 RESID 124 (L): CB 42.000 42.000 41.104 0.896 RESID 124 (L): H 7.940 7.940 7.636 0.304 RESID 125 (L): N 118.900 118.900 117.700 1.200 RESID 125 (L): HA 4.000 4.000 3.988 0.012 RESID 125 (L): C 179.200 179.200 179.275 -0.075 RESID 125 (L): CA 58.900 58.900 57.684 1.216 RESID 125 (L): CB 41.100 41.100 41.263 -0.163 RESID 125 (L): H 8.030 8.030 7.955 0.075 RESID 126 (R): N 118.800 118.800 119.024 -0.224 RESID 126 (R): HA 4.030 4.030 3.925 0.105 RESID 126 (R): C 179.700 179.700 178.339 1.361 RESID 126 (R): CA 60.600 60.600 59.969 0.631 RESID 126 (R): CB 29.100 29.100 29.896 -0.796 RESID 126 (R): H 9.010 9.010 8.099 0.911 RESID 127 (K): N 122.700 122.700 119.315 3.385 RESID 127 (K): HA 4.150 4.150 4.109 0.041 RESID 127 (K): C 179.800 179.800 178.950 0.850 RESID 127 (K): CA 60.100 60.100 58.834 1.266 RESID 127 (K): CB 31.700 31.700 31.311 0.389 RESID 127 (K): H 8.160 8.160 7.688 0.472 RESID 128 (S): N 118.300 118.300 116.919 1.381 RESID 128 (S): HA 4.320 4.320 4.131 0.189 RESID 128 (S): C 175.500 175.500 176.293 -0.793 RESID 128 (S): CA 63.600 63.600 62.785 0.815 RESID 128 (S): CB 62.600 62.600 62.970 -0.370 RESID 128 (S): H 7.830 7.830 7.628 0.202 RESID 129 (E): N 125.200 125.200 122.867 2.333 RESID 129 (E): HA 3.900 3.900 4.094 -0.194 RESID 129 (E): C 177.400 177.400 178.217 -0.817 RESID 129 (E): CA 59.200 59.200 59.256 -0.056 RESID 129 (E): CB 30.900 30.900 29.689 1.211 RESID 129 (E): H 8.580 8.580 8.218 0.362 RESID 130 (A): N 119.500 119.500 121.854 -2.354 RESID 130 (A): HA 3.850 3.850 3.807 0.043 RESID 130 (A): C 181.000 181.000 179.739 1.261 RESID 130 (A): CA 55.000 55.000 55.146 -0.146 RESID 130 (A): CB 17.600 17.600 17.783 -0.183 RESID 130 (A): H 7.950 7.950 7.852 0.098 RESID 131 (Q): N 118.600 118.600 118.944 -0.344 RESID 131 (Q): HA 3.990 3.990 3.982 0.008 RESID 131 (Q): C 177.200 177.200 177.811 -0.611 RESID 131 (Q): CA 58.800 58.800 58.437 0.363 RESID 131 (Q): CB 28.000 28.000 28.526 -0.526 RESID 131 (Q): H 7.520 7.520 7.679 -0.159 RESID 132 (A): N 123.100 123.100 122.041 1.059 RESID 132 (A): HA 3.930 3.930 4.037 -0.107 RESID 132 (A): C 179.500 179.500 179.511 -0.011 RESID 132 (A): CA 55.600 55.600 54.977 0.623 RESID 132 (A): CB 18.400 18.400 18.480 -0.080 RESID 132 (A): H 8.000 8.000 7.630 0.370 RESID 133 (K): N 117.200 117.200 118.008 -0.808 RESID 133 (K): HA 3.450 3.450 3.307 0.143 RESID 133 (K): C 180.800 180.800 179.463 1.337 RESID 133 (K): CA 59.500 59.500 59.230 0.270 RESID 133 (K): CB 32.200 32.200 31.988 0.212 RESID 133 (K): H 8.170 8.170 8.027 0.143 RESID 134 (K): N 122.600 122.600 118.685 3.915 RESID 134 (K): HA 3.960 3.960 4.119 -0.159 RESID 134 (K): C 178.700 178.700 178.735 -0.035 RESID 134 (K): CA 59.200 59.200 58.544 0.656 RESID 134 (K): CB 32.200 32.200 31.682 0.518 RESID 134 (K): H 7.830 7.830 7.560 0.270 RESID 135 (E): N 116.500 116.500 118.346 -1.846 RESID 135 (E): HA 4.030 4.030 4.295 -0.265 RESID 135 (E): C 174.500 174.500 176.077 -1.577 RESID 135 (E): CA 56.700 56.700 56.475 0.225 RESID 135 (E): CB 29.700 29.700 29.606 0.094 RESID 135 (E): H 7.680 7.680 7.671 0.009 RESID 136 (K): N 116.800 116.800 117.818 -1.018 RESID 136 (K): HA 3.540 3.540 3.983 -0.443 RESID 136 (K): C 175.000 175.000 176.250 -1.250 RESID 136 (K): CA 56.800 56.800 56.711 0.089 RESID 136 (K): CB 28.800 28.800 30.046 -1.246 RESID 136 (K): H 7.820 7.820 7.510 0.310 RESID 137 (L): N 117.000 117.000 117.366 -0.366 RESID 137 (L): HA 4.190 4.190 4.290 -0.100 RESID 137 (L): C 178.500 178.500 178.068 0.432 RESID 137 (L): CA 55.000 55.000 54.481 0.519 RESID 137 (L): CB 44.000 44.000 42.947 1.053 RESID 137 (L): H 7.650 7.650 7.558 0.093 RESID 138 (N): N 118.700 118.700 118.977 -0.277 RESID 138 (N): HA 3.730 3.730 4.238 -0.508 RESID 138 (N): C 176.300 176.300 177.512 -1.212 RESID 138 (N): CA 56.600 56.600 56.003 0.597 RESID 138 (N): CB 38.700 38.700 38.061 0.639 RESID 138 (N): H 9.050 9.050 8.884 0.166 RESID 139 (I): N 123.800 123.800 113.111 10.689 RESID 139 (I): HA 3.380 3.380 3.966 -0.586 RESID 139 (I): C 176.700 176.700 175.693 1.007 RESID 139 (I): CA 65.700 65.700 62.910 2.790 RESID 139 (I): CB 37.000 37.000 37.633 -0.633 RESID 139 (I): H 8.350 8.350 7.412 0.938 RESID 140 (W): N 119.700 119.700 119.204 0.496 RESID 140 (W): HA 4.940 4.940 4.717 0.223 RESID 140 (W): C 176.200 176.200 177.700 -1.500 RESID 140 (W): CA 54.900 54.900 56.431 -1.531 RESID 140 (W): CB 30.000 30.000 30.187 -0.187 RESID 140 (W): H 7.850 7.850 7.930 -0.080 RESID 141 (S): N 116.100 116.100 116.032 0.068 RESID 141 (S): HA 4.220 4.220 4.468 -0.248 RESID 141 (S): C 175.200 175.200 174.412 0.788 RESID 141 (S): CA 59.800 59.800 57.638 2.162 RESID 141 (S): CB 64.600 64.600 61.300 3.300 RESID 141 (S): H 8.080 8.080 7.914 0.166 RESID 142 (E): N 121.200 121.200 120.219 0.981 RESID 142 (E): HA 4.430 4.430 4.196 0.234 RESID 142 (E): C 176.200 176.200 176.437 -0.237 RESID 142 (E): CA 56.100 56.100 57.772 -1.672 RESID 142 (E): CB 30.500 30.500 30.081 0.419 RESID 142 (E): H 8.020 8.020 7.966 0.054 RESID 143 (D): N 121.400 121.400 119.193 2.207 RESID 143 (D): HA 4.620 4.620 4.787 -0.167 RESID 143 (D): C 176.100 176.100 175.405 0.695 RESID 143 (D): CA 54.800 54.800 53.235 1.565 RESID 143 (D): CB 41.200 41.200 41.646 -0.446 RESID 143 (D): H 8.370 8.370 7.764 0.606 RESID 144 (N): N 119.300 119.300 124.285 -4.985 RESID 144 (N): HA 4.760 4.760 4.697 0.063 RESID 144 (N): C 175.200 175.200 175.663 -0.463 RESID 144 (N): CA 53.200 53.200 53.460 -0.260 RESID 144 (N): CB 39.000 39.000 38.922 0.078 RESID 144 (N): H 8.400 8.400 8.864 -0.464 RESID 145 (A): N 124.300 124.300 123.170 1.130 RESID 145 (A): HA 4.310 4.310 4.351 -0.041 RESID 145 (A): C 177.700 177.700 177.012 0.688 RESID 145 (A): CA 53.300 53.300 52.657 0.642 RESID 145 (A): CB 19.200 19.200 17.069 2.131 RESID 145 (A): H 8.240 8.240 8.187 0.053 RESID 146 (D): N 119.200 119.200 121.084 -1.884 RESID 146 (D): HA 4.670 4.670 4.637 0.033 RESID 146 (D): C 176.400 176.400 176.832 -0.432 RESID 146 (D): CA 54.400 54.400 55.236 -0.836 RESID 146 (D): CB 41.200 41.200 42.176 -0.976 RESID 146 (D): H 8.340 8.340 8.281 0.059 RESID 147 (S): N 116.100 116.100 116.166 -0.066 RESID 147 (S): HA 4.450 4.450 4.747 -0.297 RESID 147 (S): C 175.200 175.200 173.881 1.319 RESID 147 (S): CA 58.900 58.900 58.054 0.846 RESID 147 (S): CB 64.100 64.100 63.512 0.588 RESID 147 (S): H 8.220 8.220 8.178 0.042 RESID 148 (G): N 111.200 111.200 110.658 0.542 RESID 148 (G): C 173.400 173.400 174.635 -1.235 RESID 148 (G): CA 45.500 45.500 45.743 -0.243 RESID 148 (G): H 8.470 8.470 8.411 0.059 N HA C CA CB H RESID 3 (S): -3.027 0.350 ----- 0.796 2.434 0.518 RESID 4 (T): ----- -0.099 -0.614 -0.718 0.572 ----- RESID 5 (K): 6.292 0.412 0.434 -1.542 2.085 -0.428 RESID 6 (K): 3.542 0.041 0.240 0.482 -0.338 0.758 RESID 7 (L): 2.213 -0.332 -0.086 1.140 -2.854 0.048 RESID 8 (H): 3.064 0.005 -0.493 0.677 -0.527 0.377 RESID 9 (K): 0.602 0.092 -0.292 0.159 0.844 -0.124 RESID 10 (E): 0.792 0.167 -0.877 0.228 1.073 0.619 RESID 11 (P): ----- 0.091 -0.007 0.198 0.742 ----- RESID 12 (A): -5.498 -0.660 -0.362 1.232 1.065 -0.920 RESID 13 (T): -4.902 0.071 1.035 -0.607 -0.682 -0.007 RESID 14 (L): -1.258 -0.091 1.145 0.850 0.013 0.352 RESID 15 (I): 1.138 -0.097 -0.166 1.776 -0.930 -0.026 RESID 16 (K): -4.892 -0.143 -0.187 1.617 -0.919 -0.295 RESID 17 (A): 2.685 -0.028 -1.274 0.957 -1.015 0.832 RESID 18 (I): 0.407 0.160 -1.387 0.389 -0.286 -0.395 RESID 19 (D): 4.996 -0.070 -0.251 -0.281 -2.544 0.278 RESID 20 (G): -3.540 ----- -1.915 0.857 ----- -0.229 RESID 21 (D): -8.432 0.278 0.178 -3.560 -1.152 -0.575 RESID 22 (T): -1.982 0.525 0.705 -0.548 0.514 0.240 RESID 23 (V): -2.227 -0.169 -1.338 0.224 0.817 -0.478 RESID 24 (K): 4.212 0.318 0.372 0.454 -0.203 0.473 RESID 25 (L): 4.232 0.227 -0.240 0.144 0.390 0.319 RESID 26 (M): 1.933 0.091 0.783 -0.232 -2.215 0.625 RESID 27 (Y): 0.005 0.319 -1.510 0.212 3.096 0.049 RESID 28 (K): -0.728 -0.202 1.151 -0.160 -0.361 0.699 RESID 29 (G): -0.264 ----- -0.715 0.677 ----- -0.160 RESID 30 (Q): -1.137 0.144 -0.392 0.217 1.859 -0.119 RESID 31 (P): ----- 0.023 1.042 -0.519 -0.397 ----- RESID 32 (M): 0.373 -0.261 0.290 0.249 0.261 0.216 RESID 33 (T): 0.588 -0.483 -1.328 0.921 -0.155 0.497 RESID 34 (F): -1.390 -0.354 -1.016 0.215 -0.950 0.126 RESID 35 (R): 4.384 -0.403 0.569 -2.576 -1.699 0.413 RESID 38 (L): ----- -0.060 -1.582 0.593 -1.580 ----- RESID 39 (V): -7.505 0.504 0.963 -0.850 2.188 -0.348 RESID 40 (D): -4.163 0.236 -0.880 1.343 1.137 -0.198 RESID 41 (T): 1.820 0.076 ----- -0.091 -0.170 0.201 RESID 42 (P): ----- -0.015 ----- -0.783 2.184 ----- RESID 50 (G): ----- ----- 6.087 ----- ----- ----- RESID 51 (V): -0.791 0.190 3.458 -0.957 ----- -0.702 RESID 54 (Y): ----- ----- 0.846 ----- ----- ----- RESID 55 (G): -3.889 ----- 2.384 3.963 ----- 0.846 RESID 57 (E): ----- -0.123 2.456 4.492 ----- ----- RESID 58 (A): 1.914 0.133 -0.979 0.565 0.098 0.893 RESID 59 (S): -2.742 -0.571 0.634 0.950 0.417 0.416 RESID 60 (A): -0.916 -0.106 -0.497 0.471 -0.090 0.486 RESID 61 (F): 2.052 -0.086 0.871 -0.409 0.467 -0.521 RESID 62 (T): 4.016 -0.325 -0.906 0.032 -0.076 -0.108 RESID 63 (K): -1.319 -0.321 -1.632 0.807 0.730 0.056 RESID 64 (K): -2.401 -0.051 -0.536 0.264 -0.193 -0.138 RESID 65 (M): 0.235 -0.295 0.842 1.149 -0.539 0.027 RESID 66 (V): -6.822 0.364 0.107 -0.552 -0.611 0.471 RESID 67 (E): 2.933 -0.167 0.047 0.521 -0.629 0.589 RESID 68 (N): -2.759 0.023 0.106 -0.983 -0.553 -0.129 RESID 69 (A): -0.085 0.352 1.231 -0.996 -0.042 -0.567 RESID 70 (K): 3.737 0.018 0.375 0.999 -1.472 1.390 RESID 71 (K): 1.427 0.073 -0.453 -0.166 2.405 1.003 RESID 72 (I): 1.322 0.220 0.151 -1.845 -1.103 0.742 RESID 73 (E): -4.408 -0.048 -0.644 -0.785 2.890 -0.284 RESID 74 (V): -2.015 -0.198 -0.355 -0.063 2.016 0.475 RESID 75 (E): -1.835 0.094 -0.071 0.509 3.856 -0.259 RESID 76 (F): -1.135 -0.274 -0.614 0.422 -0.099 0.353 RESID 77 (D): -0.550 0.392 0.601 -2.558 -0.389 0.470 RESID 78 (K): -0.055 -0.223 0.233 0.296 0.763 1.721 RESID 79 (G): 1.853 ----- -0.027 0.308 ----- 0.991 RESID 80 (Q): 4.160 -0.196 0.865 0.987 -0.329 0.529 RESID 81 (R): -1.264 0.311 0.693 -0.550 1.242 -0.083 RESID 82 (T): 0.215 0.801 0.731 -1.171 1.322 -0.093 RESID 83 (D): -0.617 0.180 1.177 -1.837 -0.288 -0.201 RESID 85 (Y): 3.809 0.007 0.929 -0.218 -0.616 -0.070 RESID 86 (G): 1.358 ----- -0.336 0.642 ----- -0.027 RESID 87 (R): 0.542 -0.009 0.323 -0.491 -0.727 1.153 RESID 88 (G): 2.217 ----- -0.511 1.232 ----- 0.646 RESID 89 (L): 0.653 -0.015 -0.853 -0.974 0.120 -0.327 RESID 90 (A): -5.215 0.147 1.308 0.244 1.560 -0.704 RESID 91 (Y): 2.558 0.177 -0.704 -0.914 -1.718 -0.009 RESID 92 (I): -2.506 0.297 -1.505 -1.911 -0.265 -0.590 RESID 93 (Y): -1.262 -0.008 -0.684 0.454 1.444 0.177 RESID 94 (A): -1.079 0.422 -1.283 -0.867 1.728 0.002 RESID 95 (D): 2.714 0.170 -0.342 1.142 -0.521 0.629 RESID 96 (G): 0.532 ----- -0.466 0.253 ----- 1.035 RESID 97 (K): -1.970 0.048 -0.018 -0.361 0.161 -0.174 RESID 98 (M): 2.433 -0.501 0.959 0.007 3.533 0.350 RESID 99 (V): -21.957 0.103 -0.596 -0.642 1.022 1.262 RESID 100 (N): -8.270 -0.226 -3.039 0.679 -3.082 1.549 RESID 101 (E): -8.086 -0.356 -2.103 0.506 0.771 -1.442 RESID 102 (A): -0.403 -0.072 -0.316 0.002 -0.424 0.192 RESID 103 (L): -2.616 -0.256 -0.029 -0.073 3.970 -0.393 RESID 104 (V): -2.234 -0.260 0.906 -1.007 0.442 -0.737 RESID 105 (R): 1.843 -0.148 -1.808 -1.720 -1.768 0.628 RESID 106 (Q): -3.733 0.089 -0.179 -1.192 -0.554 -0.769 RESID 107 (G): 0.897 ----- -2.066 0.263 ----- 0.354 RESID 108 (L): -3.079 -0.344 -3.029 -1.132 0.867 -0.559 RESID 109 (A): -5.579 -0.275 -0.944 -0.591 3.130 -0.443 RESID 110 (K): -3.406 0.176 0.077 -0.692 -0.364 -0.979 RESID 111 (V): 1.787 0.314 1.711 0.935 -2.194 -0.056 RESID 112 (A): 2.085 -0.500 -3.025 1.234 2.482 -0.466 RESID 114 (V): -1.603 -0.497 -0.967 -0.684 -1.762 -1.108 RESID 115 (Y): -0.111 0.272 1.421 -1.478 -0.859 0.057 RESID 116 (K): -2.746 -0.448 -0.592 1.045 -0.360 0.360 RESID 117 (P): ----- 0.092 -0.307 1.092 0.714 ----- RESID 118 (N): 8.424 0.226 0.522 -1.865 -1.492 0.920 RESID 119 (N): -0.781 0.022 0.907 -1.515 -0.896 -0.268 RESID 120 (T): 5.823 -0.198 1.160 2.236 -1.738 1.433 RESID 121 (H): -3.899 0.584 -0.481 -1.324 -0.766 -0.766 RESID 122 (E): -1.723 -0.295 -0.843 0.693 0.276 -0.254 RESID 123 (Q): -0.397 -0.122 0.372 1.154 -0.445 0.530 RESID 124 (L): -0.330 -0.087 0.746 1.202 0.896 0.304 RESID 125 (L): 1.200 0.012 -0.075 1.216 -0.163 0.075 RESID 126 (R): -0.224 0.105 1.361 0.631 -0.796 0.911 RESID 127 (K): 3.385 0.041 0.850 1.266 0.389 0.472 RESID 128 (S): 1.381 0.189 -0.793 0.815 -0.370 0.202 RESID 129 (E): 2.333 -0.194 -0.817 -0.056 1.211 0.362 RESID 130 (A): -2.354 0.043 1.261 -0.146 -0.183 0.098 RESID 131 (Q): -0.344 0.008 -0.611 0.363 -0.526 -0.159 RESID 132 (A): 1.059 -0.107 -0.011 0.623 -0.080 0.370 RESID 133 (K): -0.808 0.143 1.337 0.270 0.212 0.143 RESID 134 (K): 3.915 -0.159 -0.035 0.656 0.518 0.270 RESID 135 (E): -1.846 -0.265 -1.577 0.225 0.094 0.009 RESID 136 (K): -1.018 -0.443 -1.250 0.089 -1.246 0.310 RESID 137 (L): -0.366 -0.100 0.432 0.519 1.053 0.093 RESID 138 (N): -0.277 -0.508 -1.212 0.597 0.639 0.166 RESID 139 (I): 10.689 -0.586 1.007 2.790 -0.633 0.938 RESID 140 (W): 0.496 0.223 -1.500 -1.531 -0.187 -0.080 RESID 141 (S): 0.068 -0.248 0.788 2.162 3.300 0.166 RESID 142 (E): 0.981 0.234 -0.237 -1.672 0.419 0.054 RESID 143 (D): 2.207 -0.167 0.695 1.565 -0.446 0.606 RESID 144 (N): -4.985 0.063 -0.463 -0.260 0.078 -0.464 RESID 145 (A): 1.130 -0.041 0.688 0.642 2.131 0.053 RESID 146 (D): -1.884 0.033 -0.432 -0.836 -0.976 0.059 RESID 147 (S): -0.066 -0.297 1.319 0.846 0.588 0.042 RESID 148 (G): 0.542 ----- -1.235 -0.243 ----- 0.059 DATA CS_STAT_INFO N RMS: 3.735 ppm Count: 124 Average Difference: 0.387 +/- 3.730 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 140 Average Difference: 0.016 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 130 Average Difference: 0.052 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 131 Average Difference: -0.101 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 120 Average Difference: -0.176 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 124 Average Difference: -0.143 +/- 0.557 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 115.885 4.415 RESID 2 (T): HA 4.430 4.430 4.451 -0.021 RESID 2 (T): C 174.400 174.400 173.776 0.624 RESID 2 (T): CA 62.100 62.100 61.807 0.293 RESID 2 (T): CB 69.900 69.900 69.256 0.644 RESID 2 (T): H 8.320 8.320 8.177 0.143 RESID 3 (S): N 118.700 118.700 118.572 0.128 RESID 3 (S): HA 5.000 5.000 4.638 0.362 RESID 3 (S): CA 58.400 58.400 57.746 0.654 RESID 3 (S): CB 68.800 68.800 63.784 5.016 RESID 3 (S): H 8.520 8.520 7.736 0.784 RESID 4 (T): HA 4.380 4.380 4.580 -0.200 RESID 4 (T): C 174.400 174.400 174.609 -0.209 RESID 4 (T): CA 62.000 62.000 62.266 -0.266 RESID 4 (T): CB 69.700 69.700 69.896 -0.196 RESID 5 (K): N 124.000 124.000 127.425 -3.425 RESID 5 (K): HA 4.370 4.370 4.617 -0.247 RESID 5 (K): C 176.100 176.100 175.767 0.333 RESID 5 (K): CA 56.500 56.500 56.829 -0.329 RESID 5 (K): CB 32.900 32.900 33.384 -0.484 RESID 5 (K): H 8.320 8.320 8.737 -0.417 RESID 6 (K): N 122.500 122.500 117.948 4.552 RESID 6 (K): HA 4.400 4.400 4.475 -0.075 RESID 6 (K): C 176.200 176.200 174.834 1.366 RESID 6 (K): CA 55.900 55.900 56.241 -0.341 RESID 6 (K): CB 33.600 33.600 33.880 -0.281 RESID 6 (K): H 8.220 8.220 7.822 0.398 RESID 7 (L): N 122.200 122.200 120.034 2.166 RESID 7 (L): HA 4.550 4.550 4.544 0.006 RESID 7 (L): C 176.600 176.600 176.242 0.358 RESID 7 (L): CA 54.800 54.800 55.857 -1.057 RESID 7 (L): CB 41.500 41.500 41.785 -0.285 RESID 7 (L): H 8.340 8.340 8.919 -0.579 RESID 8 (H): N 119.200 119.200 116.288 2.912 RESID 8 (H): HA 4.990 4.990 4.964 0.026 RESID 8 (H): C 173.700 173.700 174.174 -0.474 RESID 8 (H): CA 55.300 55.300 54.185 1.115 RESID 8 (H): CB 32.200 32.200 32.792 -0.592 RESID 8 (H): H 8.860 8.860 8.378 0.482 RESID 9 (K): N 124.000 124.000 125.279 -1.279 RESID 9 (K): HA 4.840 4.840 4.639 0.201 RESID 9 (K): C 176.400 176.400 176.245 0.155 RESID 9 (K): CA 55.700 55.700 55.769 -0.069 RESID 9 (K): CB 34.700 34.700 33.227 1.473 RESID 9 (K): H 8.480 8.480 8.697 -0.217 RESID 10 (E): N 123.100 123.100 124.412 -1.312 RESID 10 (E): HA 5.060 5.060 5.036 0.024 RESID 10 (E): C 173.200 173.200 174.450 -1.250 RESID 10 (E): CA 53.400 53.400 52.925 0.475 RESID 10 (E): CB 33.000 33.000 32.256 0.744 RESID 10 (E): H 9.390 9.390 8.945 0.445 RESID 11 (P): HA 4.900 4.900 4.916 -0.016 RESID 11 (P): C 175.400 175.400 175.685 -0.285 RESID 11 (P): CA 63.100 63.100 62.932 0.168 RESID 11 (P): CB 33.000 33.000 32.281 0.719 RESID 12 (A): N 119.700 119.700 124.235 -4.535 RESID 12 (A): HA 4.990 4.990 5.229 -0.239 RESID 12 (A): C 175.400 175.400 175.504 -0.104 RESID 12 (A): CA 51.600 51.600 50.766 0.834 RESID 12 (A): CB 24.600 24.600 23.402 1.198 RESID 12 (A): H 8.070 8.070 8.940 -0.870 RESID 13 (T): N 109.100 109.100 113.921 -4.821 RESID 13 (T): HA 4.700 4.700 4.644 0.056 RESID 13 (T): C 174.000 174.000 172.969 1.031 RESID 13 (T): CA 60.700 60.700 61.455 -0.754 RESID 13 (T): CB 71.600 71.600 72.340 -0.740 RESID 13 (T): H 8.090 8.090 8.442 -0.352 RESID 14 (L): N 125.200 125.200 126.192 -0.992 RESID 14 (L): HA 4.140 4.140 4.247 -0.107 RESID 14 (L): C 176.700 176.700 175.387 1.313 RESID 14 (L): CA 56.800 56.800 56.058 0.742 RESID 14 (L): CB 42.900 42.900 42.833 0.067 RESID 14 (L): H 9.150 9.150 8.883 0.267 RESID 15 (I): N 125.200 125.200 124.676 0.524 RESID 15 (I): HA 4.220 4.220 4.174 0.046 RESID 15 (I): C 175.900 175.900 175.494 0.406 RESID 15 (I): CA 64.300 64.300 62.401 1.899 RESID 15 (I): CB 38.700 38.700 39.384 -0.684 RESID 15 (I): H 8.460 8.460 8.616 -0.156 RESID 16 (K): N 114.100 114.100 119.084 -4.984 RESID 16 (K): HA 4.460 4.460 4.619 -0.159 RESID 16 (K): C 174.000 174.000 174.339 -0.339 RESID 16 (K): CA 56.600 56.600 55.016 1.584 RESID 16 (K): CB 35.300 35.300 36.953 -1.653 RESID 16 (K): H 8.050 8.050 8.378 -0.328 RESID 17 (A): N 129.100 129.100 127.104 1.996 RESID 17 (A): HA 4.480 4.480 4.572 -0.092 RESID 17 (A): C 175.700 175.700 176.282 -0.582 RESID 17 (A): CA 52.300 52.300 51.840 0.460 RESID 17 (A): CB 18.200 18.200 19.561 -1.361 RESID 17 (A): H 9.470 9.470 8.714 0.756 RESID 18 (I): N 123.500 123.500 123.791 -0.291 RESID 18 (I): HA 4.110 4.110 4.280 -0.170 RESID 18 (I): C 175.100 175.100 176.441 -1.341 RESID 18 (I): CA 63.200 63.200 63.139 0.061 RESID 18 (I): CB 37.800 37.800 39.015 -1.215 RESID 18 (I): H 8.070 8.070 8.510 -0.440 RESID 19 (D): N 120.500 120.500 117.292 3.208 RESID 19 (D): HA 4.730 4.730 4.706 0.024 RESID 19 (D): C 176.800 176.800 176.772 0.028 RESID 19 (D): CA 53.400 53.400 52.577 0.823 RESID 19 (D): CB 40.100 40.100 43.364 -3.264 RESID 19 (D): H 8.290 8.290 8.068 0.223 RESID 20 (G): N 103.500 103.500 107.610 -4.110 RESID 20 (G): C 173.300 173.300 175.100 -1.800 RESID 20 (G): CA 47.700 47.700 46.634 1.066 RESID 20 (G): H 8.460 8.460 8.755 -0.295 RESID 21 (D): N 111.200 111.200 120.595 -9.395 RESID 21 (D): HA 4.850 4.850 4.550 0.300 RESID 21 (D): C 175.300 175.300 175.495 -0.195 RESID 21 (D): CA 52.100 52.100 56.125 -4.025 RESID 21 (D): CB 40.600 40.600 41.755 -1.155 RESID 21 (D): H 7.640 7.640 8.364 -0.724 RESID 22 (T): N 113.200 113.200 114.198 -0.998 RESID 22 (T): HA 5.700 5.700 5.434 0.266 RESID 22 (T): C 174.000 174.000 173.232 0.768 RESID 22 (T): CA 61.000 61.000 60.879 0.121 RESID 22 (T): CB 71.800 71.800 71.083 0.717 RESID 22 (T): H 7.610 7.610 7.420 0.190 RESID 23 (V): N 118.000 118.000 119.753 -1.753 RESID 23 (V): HA 4.620 4.620 4.726 -0.106 RESID 23 (V): C 172.100 172.100 173.156 -1.056 RESID 23 (V): CA 60.100 60.100 59.429 0.671 RESID 23 (V): CB 36.200 36.200 35.173 1.027 RESID 23 (V): H 8.910 8.910 9.097 -0.187 RESID 24 (K): N 127.000 127.000 123.622 3.378 RESID 24 (K): HA 5.440 5.440 5.158 0.282 RESID 24 (K): C 175.200 175.200 174.952 0.248 RESID 24 (K): CA 55.600 55.600 55.020 0.580 RESID 24 (K): CB 34.400 34.400 34.564 -0.164 RESID 24 (K): H 9.470 9.470 8.986 0.484 RESID 25 (L): N 127.000 127.000 123.150 3.850 RESID 25 (L): HA 5.210 5.210 4.964 0.246 RESID 25 (L): C 174.500 174.500 174.816 -0.316 RESID 25 (L): CA 53.100 53.100 52.921 0.179 RESID 25 (L): CB 45.500 45.500 45.105 0.395 RESID 25 (L): H 9.380 9.380 9.236 0.144 RESID 26 (M): N 122.000 122.000 120.055 1.945 RESID 26 (M): HA 4.880 4.880 5.015 -0.135 RESID 26 (M): C 175.100 175.100 174.512 0.588 RESID 26 (M): CA 54.700 54.700 54.928 -0.228 RESID 26 (M): CB 31.400 31.400 33.591 -2.191 RESID 26 (M): H 9.530 9.530 9.034 0.496 RESID 27 (Y): N 129.600 129.600 129.907 -0.307 RESID 27 (Y): HA 5.050 5.050 4.801 0.248 RESID 27 (Y): C 173.900 173.900 174.954 -1.054 RESID 27 (Y): CA 57.000 57.000 56.760 0.240 RESID 27 (Y): CB 41.700 41.700 38.908 2.792 RESID 27 (Y): H 9.040 9.040 9.483 -0.443 RESID 28 (K): N 127.600 127.600 126.899 0.701 RESID 28 (K): HA 3.590 3.590 3.795 -0.205 RESID 28 (K): C 176.900 176.900 175.965 0.935 RESID 28 (K): CA 57.100 57.100 57.093 0.007 RESID 28 (K): CB 29.700 29.700 30.681 -0.981 RESID 28 (K): H 9.310 9.310 8.983 0.327 RESID 29 (G): N 102.400 102.400 103.602 -1.202 RESID 29 (G): C 173.600 173.600 173.756 -0.156 RESID 29 (G): CA 45.600 45.600 45.066 0.534 RESID 29 (G): H 8.450 8.450 8.284 0.166 RESID 30 (Q): N 119.300 119.300 120.787 -1.487 RESID 30 (Q): HA 5.030 5.030 4.883 0.147 RESID 30 (Q): C 173.200 173.200 173.588 -0.388 RESID 30 (Q): CA 52.200 52.200 52.226 -0.026 RESID 30 (Q): CB 31.200 31.200 29.204 1.996 RESID 30 (Q): H 7.820 7.820 7.858 -0.038 RESID 31 (P): HA 4.880 4.880 4.845 0.035 RESID 31 (P): C 177.400 177.400 175.964 1.436 RESID 31 (P): CA 62.600 62.600 63.064 -0.464 RESID 31 (P): CB 31.900 31.900 31.774 0.126 RESID 32 (M): N 125.700 125.700 126.404 -0.704 RESID 32 (M): HA 4.670 4.670 4.872 -0.202 RESID 32 (M): C 174.600 174.600 174.426 0.174 RESID 32 (M): CA 55.800 55.800 54.830 0.970 RESID 32 (M): CB 37.200 37.200 37.242 -0.042 RESID 32 (M): H 9.570 9.570 9.449 0.121 RESID 33 (T): N 123.600 123.600 123.300 0.300 RESID 33 (T): HA 4.510 4.510 5.062 -0.552 RESID 33 (T): C 173.100 173.100 173.933 -0.833 RESID 33 (T): CA 64.300 64.300 62.857 1.443 RESID 33 (T): CB 68.800 68.800 69.185 -0.385 RESID 33 (T): H 8.990 8.990 8.675 0.315 RESID 34 (F): N 126.100 126.100 126.889 -0.789 RESID 34 (F): HA 4.890 4.890 5.009 -0.119 RESID 34 (F): C 173.400 173.400 173.909 -0.509 RESID 34 (F): CA 57.300 57.300 56.960 0.340 RESID 34 (F): CB 41.900 41.900 42.687 -0.787 RESID 34 (F): H 9.610 9.610 9.685 -0.075 RESID 35 (R): N 124.200 124.200 121.341 2.859 RESID 35 (R): HA 5.080 5.080 5.207 -0.127 RESID 35 (R): C 174.600 174.600 174.633 -0.033 RESID 35 (R): CA 52.100 52.100 54.406 -2.306 RESID 35 (R): CB 33.600 33.600 34.489 -0.889 RESID 35 (R): H 9.640 9.640 9.142 0.498 RESID 38 (L): HA 4.330 4.330 4.345 -0.015 RESID 38 (L): C 175.200 175.200 176.252 -1.052 RESID 38 (L): CA 56.600 56.600 55.064 1.536 RESID 38 (L): CB 40.100 40.100 40.687 -0.587 RESID 39 (V): N 104.500 104.500 115.095 -10.595 RESID 39 (V): HA 5.580 5.580 4.994 0.586 RESID 39 (V): C 175.600 175.600 173.969 1.631 RESID 39 (V): CA 57.800 57.800 58.659 -0.859 RESID 39 (V): CB 36.400 36.400 35.070 1.330 RESID 39 (V): H 6.920 6.920 8.009 -1.089 RESID 40 (D): N 121.500 121.500 123.103 -1.603 RESID 40 (D): HA 5.260 5.260 5.124 0.136 RESID 40 (D): C 174.600 174.600 175.411 -0.811 RESID 40 (D): CA 54.100 54.100 53.186 0.914 RESID 40 (D): CB 44.100 44.100 43.748 0.352 RESID 40 (D): H 8.880 8.880 9.040 -0.160 RESID 41 (T): N 118.700 118.700 116.540 2.160 RESID 41 (T): HA 5.020 5.020 4.946 0.074 RESID 41 (T): CA 58.300 58.300 58.451 -0.151 RESID 41 (T): CB 68.900 68.900 68.961 -0.061 RESID 41 (T): H 8.520 8.520 7.971 0.549 RESID 42 (P): HA 4.440 4.440 4.547 -0.107 RESID 42 (P): CA 62.200 62.200 62.450 -0.250 RESID 42 (P): CB 32.300 32.300 29.658 2.642 RESID 50 (G): C 179.800 179.800 175.197 4.603 RESID 51 (V): N 119.200 119.200 115.041 4.159 RESID 51 (V): HA 4.160 4.160 4.485 -0.325 RESID 51 (V): C 178.600 178.600 175.196 3.404 RESID 51 (V): CA 63.500 63.500 62.186 1.314 RESID 51 (V): H 7.820 7.820 7.903 -0.083 RESID 54 (Y): C 176.300 176.300 174.594 1.706 RESID 55 (G): N 108.900 108.900 113.709 -4.809 RESID 55 (G): C 174.300 174.300 172.115 2.185 RESID 55 (G): CA 48.400 48.400 44.529 3.871 RESID 55 (G): H 8.810 8.810 8.129 0.681 RESID 57 (E): HA 4.010 4.010 3.965 0.045 RESID 57 (E): C 179.500 179.500 177.560 1.940 RESID 57 (E): CA 61.700 61.700 56.482 5.218 RESID 58 (A): N 125.000 125.000 122.217 2.783 RESID 58 (A): HA 4.170 4.170 4.113 0.057 RESID 58 (A): C 178.700 178.700 179.382 -0.682 RESID 58 (A): CA 55.800 55.800 55.112 0.688 RESID 58 (A): CB 18.200 18.200 17.879 0.321 RESID 58 (A): H 8.940 8.940 8.534 0.405 RESID 59 (S): N 111.900 111.900 114.908 -3.008 RESID 59 (S): HA 3.740 3.740 4.254 -0.514 RESID 59 (S): C 177.100 177.100 176.589 0.511 RESID 59 (S): CA 62.000 62.000 61.016 0.984 RESID 59 (S): CB 62.900 62.900 62.559 0.341 RESID 59 (S): H 8.340 8.340 8.229 0.111 RESID 60 (A): N 122.900 122.900 124.659 -1.759 RESID 60 (A): HA 4.070 4.070 4.161 -0.091 RESID 60 (A): C 179.100 179.100 179.291 -0.191 RESID 60 (A): CA 55.100 55.100 54.531 0.569 RESID 60 (A): CB 18.200 18.200 18.396 -0.196 RESID 60 (A): H 8.440 8.440 7.641 0.799 RESID 61 (F): N 121.700 121.700 119.309 2.391 RESID 61 (F): HA 4.050 4.050 4.195 -0.145 RESID 61 (F): C 178.100 178.100 177.440 0.660 RESID 61 (F): CA 61.800 61.800 61.295 0.505 RESID 61 (F): CB 39.800 39.800 39.171 0.629 RESID 61 (F): H 8.190 8.190 8.835 -0.645 RESID 62 (T): N 120.200 120.200 116.186 4.014 RESID 62 (T): HA 3.560 3.560 3.758 -0.198 RESID 62 (T): C 175.300 175.300 176.015 -0.715 RESID 62 (T): CA 67.600 67.600 67.153 0.447 RESID 62 (T): CB 68.400 68.400 68.500 -0.100 RESID 62 (T): H 8.540 8.540 8.591 -0.051 RESID 63 (K): N 120.000 120.000 121.790 -1.790 RESID 63 (K): HA 3.560 3.560 3.838 -0.278 RESID 63 (K): C 176.800 176.800 178.572 -1.772 RESID 63 (K): CA 60.400 60.400 59.788 0.612 RESID 63 (K): CB 33.300 33.300 32.490 0.810 RESID 63 (K): H 7.910 7.910 8.103 -0.193 RESID 64 (K): N 117.200 117.200 117.832 -0.632 RESID 64 (K): HA 3.940 3.940 4.111 -0.171 RESID 64 (K): C 178.700 178.700 179.303 -0.603 RESID 64 (K): CA 59.200 59.200 59.422 -0.222 RESID 64 (K): CB 31.900 31.900 32.460 -0.560 RESID 64 (K): H 8.000 8.000 8.244 -0.244 RESID 65 (M): N 116.200 116.200 117.434 -1.234 RESID 65 (M): HA 3.890 3.890 4.168 -0.278 RESID 65 (M): C 179.200 179.200 178.370 0.830 RESID 65 (M): CA 59.800 59.800 58.681 1.119 RESID 65 (M): CB 32.200 32.200 32.463 -0.263 RESID 65 (M): H 7.680 7.680 7.542 0.138 RESID 66 (V): N 107.700 107.700 114.669 -6.969 RESID 66 (V): HA 4.150 4.150 3.860 0.290 RESID 66 (V): C 177.500 177.500 177.325 0.175 RESID 66 (V): CA 64.300 64.300 64.603 -0.302 RESID 66 (V): CB 31.100 31.100 30.991 0.109 RESID 66 (V): H 8.220 8.220 7.868 0.352 RESID 67 (E): N 121.000 121.000 119.784 1.216 RESID 67 (E): HA 3.960 3.960 4.078 -0.118 RESID 67 (E): C 178.000 178.000 177.788 0.212 RESID 67 (E): CA 59.200 59.200 59.000 0.200 RESID 67 (E): CB 29.100 29.100 29.798 -0.698 RESID 67 (E): H 8.750 8.750 8.055 0.695 RESID 68 (N): N 113.400 113.400 115.211 -1.811 RESID 68 (N): HA 4.660 4.660 4.662 -0.002 RESID 68 (N): C 174.600 174.600 175.054 -0.454 RESID 68 (N): CA 53.400 53.400 53.960 -0.560 RESID 68 (N): CB 38.900 38.900 39.228 -0.328 RESID 68 (N): H 7.400 7.400 8.043 -0.643 RESID 69 (A): N 121.100 121.100 122.124 -1.024 RESID 69 (A): HA 4.490 4.490 4.217 0.273 RESID 69 (A): C 177.800 177.800 176.951 0.849 RESID 69 (A): CA 51.400 51.400 52.424 -1.024 RESID 69 (A): CB 19.200 19.200 19.160 0.040 RESID 69 (A): H 6.680 6.680 7.336 -0.656 RESID 70 (K): N 125.700 125.700 122.915 2.785 RESID 70 (K): HA 4.370 4.370 4.294 0.076 RESID 70 (K): C 177.800 177.800 177.422 0.378 RESID 70 (K): CA 57.800 57.800 56.980 0.820 RESID 70 (K): CB 32.000 32.000 33.150 -1.150 RESID 70 (K): H 10.130 10.130 8.955 1.175 RESID 71 (K): N 121.300 121.300 118.871 2.429 RESID 71 (K): HA 4.660 4.660 4.555 0.105 RESID 71 (K): C 174.600 174.600 174.806 -0.206 RESID 71 (K): CA 55.500 55.500 55.735 -0.235 RESID 71 (K): CB 35.400 35.400 33.514 1.886 RESID 71 (K): H 8.920 8.920 7.366 1.554 RESID 72 (I): N 128.900 128.900 126.623 2.277 RESID 72 (I): HA 5.240 5.240 5.104 0.136 RESID 72 (I): C 175.300 175.300 175.079 0.221 RESID 72 (I): CA 58.700 58.700 60.258 -1.558 RESID 72 (I): CB 38.100 38.100 39.379 -1.279 RESID 72 (I): H 8.960 8.960 8.652 0.308 RESID 73 (E): N 123.100 123.100 127.230 -4.130 RESID 73 (E): HA 5.240 5.240 5.353 -0.113 RESID 73 (E): C 174.900 174.900 175.347 -0.447 RESID 73 (E): CA 53.600 53.600 54.368 -0.768 RESID 73 (E): CB 36.200 36.200 33.684 2.516 RESID 73 (E): H 8.810 8.810 8.868 -0.058 RESID 74 (V): N 117.300 117.300 119.063 -1.763 RESID 74 (V): HA 4.550 4.550 4.883 -0.333 RESID 74 (V): C 174.000 174.000 174.313 -0.313 RESID 74 (V): CA 59.500 59.500 59.615 -0.115 RESID 74 (V): CB 34.200 34.200 33.657 0.543 RESID 74 (V): H 9.510 9.510 9.054 0.456 RESID 75 (E): N 126.900 126.900 127.630 -0.730 RESID 75 (E): HA 5.160 5.160 5.203 -0.043 RESID 75 (E): C 175.600 175.600 175.839 -0.239 RESID 75 (E): CA 54.500 54.500 53.700 0.800 RESID 75 (E): CB 35.900 35.900 32.348 3.552 RESID 75 (E): H 8.860 8.860 9.088 -0.228 RESID 76 (F): N 126.400 126.400 127.578 -1.178 RESID 76 (F): HA 4.740 4.740 4.928 -0.188 RESID 76 (F): C 175.600 175.600 175.948 -0.348 RESID 76 (F): CA 59.500 59.500 59.086 0.414 RESID 76 (F): CB 39.700 39.700 39.523 0.177 RESID 76 (F): H 8.770 8.770 8.159 0.611 RESID 77 (D): N 123.000 123.000 123.843 -0.843 RESID 77 (D): HA 5.310 5.310 4.970 0.340 RESID 77 (D): C 177.600 177.600 177.245 0.355 RESID 77 (D): CA 51.800 51.800 54.224 -2.424 RESID 77 (D): CB 42.900 42.900 43.129 -0.229 RESID 77 (D): H 9.310 9.310 8.688 0.622 RESID 78 (K): N 119.100 119.100 118.371 0.729 RESID 78 (K): HA 4.240 4.240 4.599 -0.359 RESID 78 (K): C 177.100 177.100 176.326 0.774 RESID 78 (K): CA 57.700 57.700 56.828 0.872 RESID 78 (K): CB 33.400 33.400 32.691 0.709 RESID 78 (K): H 10.360 10.360 8.701 1.659 RESID 79 (G): N 111.100 111.100 109.025 2.075 RESID 79 (G): C 173.600 173.600 173.855 -0.255 RESID 79 (G): CA 44.500 44.500 44.404 0.096 RESID 79 (G): H 8.680 8.680 7.681 0.999 RESID 80 (Q): N 124.800 124.800 121.209 3.591 RESID 80 (Q): HA 4.140 4.140 4.476 -0.336 RESID 80 (Q): C 176.900 176.900 175.804 1.096 RESID 80 (Q): CA 57.200 57.200 55.976 1.224 RESID 80 (Q): CB 29.200 29.200 29.890 -0.690 RESID 80 (Q): H 8.800 8.800 8.909 -0.109 RESID 81 (R): N 120.700 120.700 122.561 -1.861 RESID 81 (R): HA 4.620 4.620 4.373 0.247 RESID 81 (R): C 176.200 176.200 175.632 0.568 RESID 81 (R): CA 57.500 57.500 58.187 -0.687 RESID 81 (R): CB 32.000 32.000 31.091 0.909 RESID 81 (R): H 8.640 8.640 8.750 -0.110 RESID 82 (T): N 107.900 107.900 108.242 -0.342 RESID 82 (T): HA 5.540 5.540 4.785 0.755 RESID 82 (T): C 174.600 174.600 173.727 0.873 RESID 82 (T): CA 58.400 58.400 60.095 -1.695 RESID 82 (T): CB 72.500 72.500 71.475 1.025 RESID 82 (T): H 7.300 7.300 7.410 -0.110 RESID 83 (D): N 121.300 121.300 122.906 -1.606 RESID 83 (D): HA 4.660 4.660 4.626 0.034 RESID 83 (D): C 179.000 179.000 177.796 1.204 RESID 83 (D): CA 51.700 51.700 53.991 -2.291 RESID 83 (D): CB 42.100 42.100 43.176 -1.076 RESID 83 (D): H 8.590 8.590 8.911 -0.321 RESID 85 (Y): N 119.300 119.300 117.389 1.911 RESID 85 (Y): HA 4.600 4.600 4.423 0.177 RESID 85 (Y): C 176.100 176.100 175.900 0.200 RESID 85 (Y): CA 57.100 57.100 58.337 -1.237 RESID 85 (Y): CB 37.900 37.900 38.294 -0.394 RESID 85 (Y): H 7.650 7.650 8.476 -0.826 RESID 86 (G): N 108.500 108.500 106.171 2.329 RESID 86 (G): C 174.400 174.400 174.132 0.268 RESID 86 (G): CA 45.400 45.400 44.988 0.412 RESID 86 (G): H 8.120 8.120 7.954 0.166 RESID 87 (R): N 121.600 121.600 121.769 -0.169 RESID 87 (R): HA 4.430 4.430 4.429 0.001 RESID 87 (R): C 177.000 177.000 177.175 -0.175 RESID 87 (R): CA 55.300 55.300 54.836 0.464 RESID 87 (R): CB 30.000 30.000 29.558 0.442 RESID 87 (R): H 8.600 8.600 7.684 0.916 RESID 88 (G): N 108.000 108.000 111.435 -3.435 RESID 88 (G): C 171.800 171.800 172.792 -0.992 RESID 88 (G): CA 44.800 44.800 44.665 0.135 RESID 88 (G): H 8.780 8.780 8.607 0.173 RESID 89 (L): N 125.100 125.100 127.543 -2.443 RESID 89 (L): HA 5.190 5.190 5.159 0.031 RESID 89 (L): C 174.800 174.800 175.710 -0.910 RESID 89 (L): CA 52.800 52.800 53.821 -1.021 RESID 89 (L): CB 42.900 42.900 41.637 1.263 RESID 89 (L): H 8.220 8.220 8.549 -0.329 RESID 90 (A): N 119.900 119.900 125.113 -5.213 RESID 90 (A): HA 4.790 4.790 4.728 0.062 RESID 90 (A): C 177.000 177.000 175.248 1.752 RESID 90 (A): CA 50.800 50.800 50.497 0.303 RESID 90 (A): CB 23.700 23.700 22.316 1.384 RESID 90 (A): H 7.400 7.400 7.805 -0.405 RESID 91 (Y): N 122.400 122.400 118.477 3.923 RESID 91 (Y): HA 4.650 4.650 4.578 0.072 RESID 91 (Y): C 174.600 174.600 174.931 -0.331 RESID 91 (Y): CA 57.200 57.200 57.207 -0.007 RESID 91 (Y): CB 37.600 37.600 38.843 -1.243 RESID 91 (Y): H 9.000 9.000 8.704 0.296 RESID 92 (I): N 122.200 122.200 123.701 -1.501 RESID 92 (I): HA 4.950 4.950 4.671 0.279 RESID 92 (I): C 173.700 173.700 175.025 -1.325 RESID 92 (I): CA 58.700 58.700 60.316 -1.616 RESID 92 (I): CB 38.900 38.900 39.525 -0.625 RESID 92 (I): H 7.830 7.830 8.768 -0.938 RESID 93 (Y): N 126.200 126.200 126.557 -0.357 RESID 93 (Y): HA 5.080 5.080 5.216 -0.136 RESID 93 (Y): C 173.900 173.900 174.677 -0.777 RESID 93 (Y): CA 56.500 56.500 55.893 0.607 RESID 93 (Y): CB 41.500 41.500 40.086 1.414 RESID 93 (Y): H 9.540 9.540 9.318 0.222 RESID 94 (A): N 125.700 125.700 126.671 -0.971 RESID 94 (A): HA 4.960 4.960 4.544 0.416 RESID 94 (A): C 175.700 175.700 177.027 -1.327 RESID 94 (A): CA 49.700 49.700 50.480 -0.780 RESID 94 (A): CB 20.900 20.900 19.309 1.591 RESID 94 (A): H 9.230 9.230 9.108 0.122 RESID 95 (D): N 127.600 127.600 125.093 2.507 RESID 95 (D): HA 4.430 4.430 4.259 0.171 RESID 95 (D): C 176.100 176.100 176.175 -0.075 RESID 95 (D): CA 56.500 56.500 55.617 0.882 RESID 95 (D): CB 39.500 39.500 40.495 -0.995 RESID 95 (D): H 9.720 9.720 9.256 0.464 RESID 96 (G): N 103.000 103.000 102.385 0.615 RESID 96 (G): C 173.800 173.800 174.423 -0.623 RESID 96 (G): CA 45.400 45.400 45.193 0.207 RESID 96 (G): H 9.420 9.420 8.138 1.282 RESID 97 (K): N 121.400 121.400 122.334 -0.934 RESID 97 (K): HA 4.670 4.670 4.495 0.175 RESID 97 (K): C 176.000 176.000 175.915 0.085 RESID 97 (K): CA 54.200 54.200 55.029 -0.829 RESID 97 (K): CB 33.100 33.100 33.235 -0.135 RESID 97 (K): H 7.870 7.870 8.034 -0.164 RESID 98 (M): N 127.000 127.000 124.987 2.013 RESID 98 (M): HA 3.780 3.780 3.952 -0.172 RESID 98 (M): C 177.700 177.700 176.973 0.727 RESID 98 (M): CA 56.100 56.100 55.362 0.738 RESID 98 (M): CB 34.700 34.700 31.920 2.780 RESID 98 (M): H 9.280 9.280 8.917 0.363 RESID 99 (V): N 103.700 103.700 128.273 -24.573 RESID 99 (V): HA 3.730 3.730 3.500 0.230 RESID 99 (V): C 177.200 177.200 177.517 -0.317 RESID 99 (V): CA 66.100 66.100 66.404 -0.304 RESID 99 (V): CB 32.400 32.400 31.565 0.835 RESID 99 (V): H 10.190 10.190 8.445 1.745 RESID 100 (N): N 108.600 108.600 117.711 -9.111 RESID 100 (N): HA 4.080 4.080 4.313 -0.233 RESID 100 (N): C 174.200 174.200 176.863 -2.663 RESID 100 (N): CA 57.200 57.200 56.080 1.120 RESID 100 (N): CB 34.700 34.700 36.902 -2.202 RESID 100 (N): H 9.670 9.670 8.256 1.414 RESID 101 (E): N 112.800 112.800 121.467 -8.667 RESID 101 (E): HA 3.660 3.660 3.935 -0.275 RESID 101 (E): C 176.100 176.100 177.914 -1.814 RESID 101 (E): CA 59.800 59.800 59.782 0.018 RESID 101 (E): CB 30.200 30.200 29.384 0.816 RESID 101 (E): H 6.150 6.150 8.181 -2.031 RESID 102 (A): N 122.600 122.600 122.442 0.158 RESID 102 (A): HA 4.070 4.070 4.129 -0.059 RESID 102 (A): C 179.800 179.800 180.068 -0.268 RESID 102 (A): CA 55.300 55.300 55.303 -0.004 RESID 102 (A): CB 17.900 17.900 18.566 -0.666 RESID 102 (A): H 7.810 7.810 7.543 0.267 RESID 103 (L): N 116.100 116.100 119.461 -3.361 RESID 103 (L): HA 3.280 3.280 3.985 -0.705 RESID 103 (L): C 178.900 178.900 179.020 -0.120 RESID 103 (L): CA 57.800 57.800 58.229 -0.429 RESID 103 (L): CB 45.500 45.500 41.729 3.771 RESID 103 (L): H 8.070 8.070 8.342 -0.272 RESID 104 (V): N 116.600 116.600 118.402 -1.802 RESID 104 (V): HA 3.870 3.870 4.048 -0.178 RESID 104 (V): C 180.300 180.300 179.611 0.689 RESID 104 (V): CA 65.000 65.000 65.679 -0.679 RESID 104 (V): CB 32.000 32.000 31.754 0.246 RESID 104 (V): H 6.890 6.890 8.322 -1.432 RESID 105 (R): N 122.400 122.400 119.922 2.478 RESID 105 (R): HA 4.130 4.130 4.395 -0.265 RESID 105 (R): C 176.000 176.000 177.664 -1.664 RESID 105 (R): CA 57.000 57.000 58.459 -1.460 RESID 105 (R): CB 28.300 28.300 30.324 -2.024 RESID 105 (R): H 9.140 9.140 8.551 0.589 RESID 106 (Q): N 112.000 112.000 116.470 -4.470 RESID 106 (Q): HA 4.320 4.320 4.292 0.028 RESID 106 (Q): C 175.600 175.600 175.472 0.128 RESID 106 (Q): CA 53.800 53.800 54.841 -1.041 RESID 106 (Q): CB 28.300 28.300 28.925 -0.625 RESID 106 (Q): H 7.120 7.120 7.872 -0.752 RESID 107 (G): N 107.100 107.100 106.756 0.344 RESID 107 (G): C 172.400 172.400 174.163 -1.763 RESID 107 (G): CA 46.300 46.300 46.120 0.180 RESID 107 (G): H 8.080 8.080 7.754 0.326 RESID 108 (L): N 115.100 115.100 118.832 -3.732 RESID 108 (L): HA 4.300 4.300 4.471 -0.171 RESID 108 (L): C 172.500 172.500 175.246 -2.746 RESID 108 (L): CA 53.300 53.300 54.557 -1.257 RESID 108 (L): CB 43.500 43.500 42.907 0.593 RESID 108 (L): H 7.810 7.810 8.669 -0.859 RESID 109 (A): N 112.900 112.900 119.066 -6.166 RESID 109 (A): HA 4.500 4.500 4.530 -0.030 RESID 109 (A): C 174.800 174.800 175.740 -0.940 RESID 109 (A): CA 49.900 49.900 50.820 -0.920 RESID 109 (A): CB 24.900 24.900 21.722 3.178 RESID 109 (A): H 6.950 6.950 7.557 -0.607 RESID 110 (K): N 117.700 117.700 118.787 -1.087 RESID 110 (K): HA 5.120 5.120 4.959 0.161 RESID 110 (K): C 175.800 175.800 175.785 0.015 RESID 110 (K): CA 53.800 53.800 54.218 -0.418 RESID 110 (K): CB 35.300 35.300 35.724 -0.424 RESID 110 (K): H 7.890 7.890 8.847 -0.957 RESID 111 (V): N 123.100 123.100 121.732 1.368 RESID 111 (V): HA 4.630 4.630 4.334 0.296 RESID 111 (V): C 176.500 176.500 175.094 1.406 RESID 111 (V): CA 63.100 63.100 62.020 1.079 RESID 111 (V): CB 30.600 30.600 32.826 -2.226 RESID 111 (V): H 9.180 9.180 9.085 0.095 RESID 112 (A): N 131.500 131.500 129.573 1.927 RESID 112 (A): HA 4.150 4.150 4.488 -0.338 RESID 112 (A): C 173.300 173.300 175.754 -2.454 RESID 112 (A): CA 51.300 51.300 50.299 1.001 RESID 112 (A): CB 23.900 23.900 21.346 2.554 RESID 112 (A): H 8.000 8.000 8.207 -0.207 RESID 114 (V): N 123.100 123.100 124.617 -1.517 RESID 114 (V): HA 3.550 3.550 3.913 -0.363 RESID 114 (V): C 174.600 174.600 175.782 -1.182 RESID 114 (V): CA 62.000 62.000 62.996 -0.996 RESID 114 (V): CB 30.300 30.300 31.665 -1.365 RESID 114 (V): H 7.480 7.480 8.140 -0.660 RESID 115 (Y): N 130.100 130.100 130.207 -0.107 RESID 115 (Y): HA 4.940 4.940 4.650 0.290 RESID 115 (Y): C 175.700 175.700 174.095 1.605 RESID 115 (Y): CA 54.900 54.900 56.605 -1.704 RESID 115 (Y): CB 38.200 38.200 39.454 -1.254 RESID 115 (Y): H 8.970 8.970 8.753 0.217 RESID 116 (K): N 125.400 125.400 128.820 -3.420 RESID 116 (K): HA 3.940 3.940 4.437 -0.497 RESID 116 (K): C 175.100 175.100 175.133 -0.033 RESID 116 (K): CA 56.400 56.400 54.257 2.143 RESID 116 (K): CB 31.600 31.600 32.056 -0.456 RESID 116 (K): H 8.770 8.770 8.411 0.359 RESID 117 (P): HA 4.620 4.620 4.551 0.069 RESID 117 (P): C 175.600 175.600 175.879 -0.279 RESID 117 (P): CA 64.100 64.100 62.871 1.228 RESID 117 (P): CB 32.600 32.600 31.934 0.666 RESID 118 (N): N 128.800 128.800 120.643 8.157 RESID 118 (N): HA 5.310 5.310 5.104 0.206 RESID 118 (N): C 174.500 174.500 174.370 0.130 RESID 118 (N): CA 51.600 51.600 53.641 -2.041 RESID 118 (N): CB 36.200 36.200 37.745 -1.545 RESID 118 (N): H 8.710 8.710 8.175 0.535 RESID 119 (N): N 117.600 117.600 118.134 -0.534 RESID 119 (N): HA 5.020 5.020 4.952 0.068 RESID 119 (N): C 177.500 177.500 176.074 1.426 RESID 119 (N): CA 51.900 51.900 53.280 -1.380 RESID 119 (N): CB 39.100 39.100 39.407 -0.307 RESID 119 (N): H 8.120 8.120 8.323 -0.203 RESID 120 (T): N 124.400 124.400 118.159 6.241 RESID 120 (T): HA 3.850 3.850 4.131 -0.281 RESID 120 (T): C 176.400 176.400 175.017 1.383 RESID 120 (T): CA 69.100 69.100 65.936 3.164 RESID 120 (T): CB 66.800 66.800 68.638 -1.838 RESID 120 (T): H 10.730 10.730 8.734 1.996 RESID 121 (H): N 113.400 113.400 118.064 -4.664 RESID 121 (H): HA 5.420 5.420 4.975 0.445 RESID 121 (H): C 174.800 174.800 174.994 -0.194 RESID 121 (H): CA 53.900 53.900 55.301 -1.401 RESID 121 (H): CB 29.400 29.400 30.429 -1.029 RESID 121 (H): H 6.860 6.860 7.760 -0.900 RESID 122 (E): N 120.200 120.200 121.145 -0.945 RESID 122 (E): HA 3.700 3.700 4.048 -0.348 RESID 122 (E): C 177.200 177.200 178.035 -0.835 RESID 122 (E): CA 61.200 61.200 60.163 1.037 RESID 122 (E): CB 29.900 29.900 29.100 0.800 RESID 122 (E): H 7.540 7.540 8.068 -0.528 RESID 123 (Q): N 117.200 117.200 118.141 -0.941 RESID 123 (Q): HA 3.970 3.970 4.056 -0.086 RESID 123 (Q): C 178.600 178.600 178.444 0.156 RESID 123 (Q): CA 59.500 59.500 58.055 1.445 RESID 123 (Q): CB 27.100 27.100 28.146 -1.046 RESID 123 (Q): H 8.920 8.920 8.552 0.368 RESID 124 (L): N 122.000 122.000 122.042 -0.042 RESID 124 (L): HA 4.090 4.090 4.114 -0.024 RESID 124 (L): C 179.100 179.100 178.556 0.544 RESID 124 (L): CA 58.600 58.600 57.707 0.893 RESID 124 (L): CB 42.000 42.000 41.974 0.026 RESID 124 (L): H 7.940 7.940 7.343 0.597 RESID 125 (L): N 118.900 118.900 119.144 -0.244 RESID 125 (L): HA 4.000 4.000 3.999 0.001 RESID 125 (L): C 179.200 179.200 179.051 0.149 RESID 125 (L): CA 58.900 58.900 57.883 1.017 RESID 125 (L): CB 41.100 41.100 41.334 -0.234 RESID 125 (L): H 8.030 8.030 7.607 0.423 RESID 126 (R): N 118.800 118.800 119.708 -0.908 RESID 126 (R): HA 4.030 4.030 3.833 0.197 RESID 126 (R): C 179.700 179.700 178.146 1.554 RESID 126 (R): CA 60.600 60.600 60.287 0.313 RESID 126 (R): CB 29.100 29.100 30.170 -1.070 RESID 126 (R): H 9.010 9.010 8.719 0.291 RESID 127 (K): N 122.700 122.700 119.107 3.593 RESID 127 (K): HA 4.150 4.150 4.052 0.098 RESID 127 (K): C 179.800 179.800 178.897 0.903 RESID 127 (K): CA 60.100 60.100 59.544 0.556 RESID 127 (K): CB 31.700 31.700 32.314 -0.614 RESID 127 (K): H 8.160 8.160 7.776 0.384 RESID 128 (S): N 118.300 118.300 115.708 2.592 RESID 128 (S): HA 4.320 4.320 4.125 0.195 RESID 128 (S): C 175.500 175.500 176.246 -0.746 RESID 128 (S): CA 63.600 63.600 62.686 0.914 RESID 128 (S): CB 62.600 62.600 62.894 -0.294 RESID 128 (S): H 7.830 7.830 8.137 -0.307 RESID 129 (E): N 125.200 125.200 122.977 2.223 RESID 129 (E): HA 3.900 3.900 4.106 -0.206 RESID 129 (E): C 177.400 177.400 178.177 -0.777 RESID 129 (E): CA 59.200 59.200 59.305 -0.105 RESID 129 (E): CB 30.900 30.900 29.786 1.114 RESID 129 (E): H 8.580 8.580 8.204 0.376 RESID 130 (A): N 119.500 119.500 121.763 -2.263 RESID 130 (A): HA 3.850 3.850 3.858 -0.008 RESID 130 (A): C 181.000 181.000 179.850 1.150 RESID 130 (A): CA 55.000 55.000 55.127 -0.127 RESID 130 (A): CB 17.600 17.600 17.862 -0.262 RESID 130 (A): H 7.950 7.950 7.565 0.385 RESID 131 (Q): N 118.600 118.600 118.878 -0.278 RESID 131 (Q): HA 3.990 3.990 4.009 -0.019 RESID 131 (Q): C 177.200 177.200 178.324 -1.124 RESID 131 (Q): CA 58.800 58.800 58.578 0.222 RESID 131 (Q): CB 28.000 28.000 28.524 -0.524 RESID 131 (Q): H 7.520 7.520 8.202 -0.682 RESID 132 (A): N 123.100 123.100 121.889 1.211 RESID 132 (A): HA 3.930 3.930 4.143 -0.213 RESID 132 (A): C 179.500 179.500 179.708 -0.208 RESID 132 (A): CA 55.600 55.600 55.086 0.514 RESID 132 (A): CB 18.400 18.400 18.699 -0.299 RESID 132 (A): H 8.000 8.000 8.071 -0.071 RESID 133 (K): N 117.200 117.200 117.384 -0.184 RESID 133 (K): HA 3.450 3.450 3.424 0.026 RESID 133 (K): C 180.800 180.800 178.828 1.972 RESID 133 (K): CA 59.500 59.500 58.968 0.533 RESID 133 (K): CB 32.200 32.200 32.089 0.111 RESID 133 (K): H 8.170 8.170 8.042 0.128 RESID 134 (K): N 122.600 122.600 117.418 5.182 RESID 134 (K): HA 3.960 3.960 4.156 -0.196 RESID 134 (K): C 178.700 178.700 178.236 0.464 RESID 134 (K): CA 59.200 59.200 58.140 1.060 RESID 134 (K): CB 32.200 32.200 31.809 0.391 RESID 134 (K): H 7.830 7.830 7.631 0.199 RESID 135 (E): N 116.500 116.500 117.995 -1.495 RESID 135 (E): HA 4.030 4.030 4.331 -0.301 RESID 135 (E): C 174.500 174.500 175.731 -1.231 RESID 135 (E): CA 56.700 56.700 56.604 0.096 RESID 135 (E): CB 29.700 29.700 29.875 -0.175 RESID 135 (E): H 7.680 7.680 7.484 0.196 RESID 136 (K): N 116.800 116.800 116.785 0.015 RESID 136 (K): HA 3.540 3.540 4.014 -0.474 RESID 136 (K): C 175.000 175.000 175.926 -0.926 RESID 136 (K): CA 56.800 56.800 56.833 -0.033 RESID 136 (K): CB 28.800 28.800 29.502 -0.702 RESID 136 (K): H 7.820 7.820 7.660 0.160 RESID 137 (L): N 117.000 117.000 118.749 -1.749 RESID 137 (L): HA 4.190 4.190 4.233 -0.043 RESID 137 (L): C 178.500 178.500 178.350 0.150 RESID 137 (L): CA 55.000 55.000 54.976 0.024 RESID 137 (L): CB 44.000 44.000 42.692 1.308 RESID 137 (L): H 7.650 7.650 7.882 -0.232 RESID 138 (N): N 118.700 118.700 118.595 0.105 RESID 138 (N): HA 3.730 3.730 4.198 -0.468 RESID 138 (N): C 176.300 176.300 177.453 -1.153 RESID 138 (N): CA 56.600 56.600 56.642 -0.042 RESID 138 (N): CB 38.700 38.700 38.327 0.373 RESID 138 (N): H 9.050 9.050 8.572 0.478 RESID 139 (I): N 123.800 123.800 117.935 5.865 RESID 139 (I): HA 3.380 3.380 3.630 -0.250 RESID 139 (I): C 176.700 176.700 175.515 1.185 RESID 139 (I): CA 65.700 65.700 62.770 2.930 RESID 139 (I): CB 37.000 37.000 37.715 -0.715 RESID 139 (I): H 8.350 8.350 7.711 0.639 RESID 140 (W): N 119.700 119.700 118.066 1.634 RESID 140 (W): HA 4.940 4.940 4.597 0.343 RESID 140 (W): C 176.200 176.200 176.762 -0.562 RESID 140 (W): CA 54.900 54.900 56.977 -2.076 RESID 140 (W): CB 30.000 30.000 29.947 0.053 RESID 140 (W): H 7.850 7.850 7.641 0.209 RESID 141 (S): N 116.100 116.100 114.931 1.169 RESID 141 (S): HA 4.220 4.220 4.444 -0.224 RESID 141 (S): C 175.200 175.200 175.218 -0.018 RESID 141 (S): CA 59.800 59.800 60.289 -0.489 RESID 141 (S): CB 64.600 64.600 63.755 0.845 RESID 141 (S): H 8.080 8.080 7.961 0.119 RESID 142 (E): N 121.200 121.200 119.884 1.316 RESID 142 (E): HA 4.430 4.430 4.511 -0.081 RESID 142 (E): C 176.200 176.200 174.842 1.358 RESID 142 (E): CA 56.100 56.100 56.272 -0.172 RESID 142 (E): CB 30.500 30.500 30.049 0.451 RESID 142 (E): H 8.020 8.020 8.474 -0.454 RESID 143 (D): N 121.400 121.400 121.987 -0.587 RESID 143 (D): HA 4.620 4.620 4.698 -0.078 RESID 143 (D): C 176.100 176.100 174.878 1.222 RESID 143 (D): CA 54.800 54.800 54.407 0.393 RESID 143 (D): CB 41.200 41.200 42.029 -0.829 RESID 143 (D): H 8.370 8.370 8.165 0.205 RESID 144 (N): N 119.300 119.300 118.749 0.551 RESID 144 (N): HA 4.760 4.760 4.756 0.004 RESID 144 (N): C 175.200 175.200 175.526 -0.326 RESID 144 (N): CA 53.200 53.200 53.272 -0.072 RESID 144 (N): CB 39.000 39.000 39.900 -0.900 RESID 144 (N): H 8.400 8.400 8.636 -0.236 RESID 145 (A): N 124.300 124.300 123.348 0.952 RESID 145 (A): HA 4.310 4.310 3.835 0.475 RESID 145 (A): C 177.700 177.700 175.612 2.088 RESID 145 (A): CA 53.300 53.300 53.141 0.159 RESID 145 (A): CB 19.200 19.200 16.950 2.250 RESID 145 (A): H 8.240 8.240 8.868 -0.628 RESID 146 (D): N 119.200 119.200 116.189 3.011 RESID 146 (D): HA 4.670 4.670 4.579 0.091 RESID 146 (D): C 176.400 176.400 175.680 0.720 RESID 146 (D): CA 54.400 54.400 53.653 0.747 RESID 146 (D): CB 41.200 41.200 42.392 -1.192 RESID 146 (D): H 8.340 8.340 7.954 0.386 RESID 147 (S): N 116.100 116.100 115.244 0.856 RESID 147 (S): HA 4.450 4.450 4.633 -0.183 RESID 147 (S): C 175.200 175.200 175.062 0.138 RESID 147 (S): CA 58.900 58.900 57.303 1.597 RESID 147 (S): CB 64.100 64.100 63.540 0.560 RESID 147 (S): H 8.220 8.220 8.441 -0.221 RESID 148 (G): N 111.200 111.200 113.592 -2.392 RESID 148 (G): C 173.400 173.400 173.184 0.216 RESID 148 (G): CA 45.500 45.500 45.457 0.043 RESID 148 (G): H 8.470 8.470 8.875 -0.405 N HA C CA CB H RESID 3 (S): 0.128 0.362 ----- 0.654 5.016 0.784 RESID 4 (T): ----- -0.200 -0.209 -0.266 -0.196 ----- RESID 5 (K): -3.425 -0.247 0.333 -0.329 -0.484 -0.417 RESID 6 (K): 4.552 -0.075 1.366 -0.341 -0.281 0.398 RESID 7 (L): 2.166 0.006 0.358 -1.057 -0.285 -0.579 RESID 8 (H): 2.912 0.026 -0.474 1.115 -0.592 0.482 RESID 9 (K): -1.279 0.201 0.155 -0.069 1.473 -0.217 RESID 10 (E): -1.312 0.024 -1.250 0.475 0.744 0.445 RESID 11 (P): ----- -0.016 -0.285 0.168 0.719 ----- RESID 12 (A): -4.535 -0.239 -0.104 0.834 1.198 -0.870 RESID 13 (T): -4.821 0.056 1.031 -0.754 -0.740 -0.352 RESID 14 (L): -0.992 -0.107 1.313 0.742 0.067 0.267 RESID 15 (I): 0.524 0.046 0.406 1.899 -0.684 -0.156 RESID 16 (K): -4.984 -0.159 -0.339 1.584 -1.653 -0.328 RESID 17 (A): 1.996 -0.092 -0.582 0.460 -1.361 0.756 RESID 18 (I): -0.291 -0.170 -1.341 0.061 -1.215 -0.440 RESID 19 (D): 3.208 0.024 0.028 0.823 -3.264 0.223 RESID 20 (G): -4.110 ----- -1.800 1.066 ----- -0.295 RESID 21 (D): -9.395 0.300 -0.195 -4.025 -1.155 -0.724 RESID 22 (T): -0.998 0.266 0.768 0.121 0.717 0.190 RESID 23 (V): -1.753 -0.106 -1.056 0.671 1.027 -0.187 RESID 24 (K): 3.378 0.282 0.248 0.580 -0.164 0.484 RESID 25 (L): 3.850 0.246 -0.316 0.179 0.395 0.144 RESID 26 (M): 1.945 -0.135 0.588 -0.228 -2.191 0.496 RESID 27 (Y): -0.307 0.248 -1.054 0.240 2.792 -0.443 RESID 28 (K): 0.701 -0.205 0.935 0.007 -0.981 0.327 RESID 29 (G): -1.202 ----- -0.156 0.534 ----- 0.166 RESID 30 (Q): -1.487 0.147 -0.388 -0.026 1.996 -0.038 RESID 31 (P): ----- 0.035 1.436 -0.464 0.126 ----- RESID 32 (M): -0.704 -0.202 0.174 0.970 -0.042 0.121 RESID 33 (T): 0.300 -0.552 -0.833 1.443 -0.385 0.315 RESID 34 (F): -0.789 -0.119 -0.509 0.340 -0.787 -0.075 RESID 35 (R): 2.859 -0.127 -0.033 -2.306 -0.889 0.498 RESID 38 (L): ----- -0.015 -1.052 1.536 -0.587 ----- RESID 39 (V): -10.595 0.586 1.631 -0.859 1.330 -1.089 RESID 40 (D): -1.603 0.136 -0.811 0.914 0.352 -0.160 RESID 41 (T): 2.160 0.074 ----- -0.151 -0.061 0.549 RESID 42 (P): ----- -0.107 ----- -0.250 2.642 ----- RESID 50 (G): ----- ----- 4.603 ----- ----- ----- RESID 51 (V): 4.159 -0.325 3.404 1.314 ----- -0.083 RESID 54 (Y): ----- ----- 1.706 ----- ----- ----- RESID 55 (G): -4.809 ----- 2.185 3.871 ----- 0.681 RESID 57 (E): ----- 0.045 1.940 5.218 ----- ----- RESID 58 (A): 2.783 0.057 -0.682 0.688 0.321 0.405 RESID 59 (S): -3.008 -0.514 0.511 0.984 0.341 0.111 RESID 60 (A): -1.759 -0.091 -0.191 0.569 -0.196 0.799 RESID 61 (F): 2.391 -0.145 0.660 0.505 0.629 -0.645 RESID 62 (T): 4.014 -0.198 -0.715 0.447 -0.100 -0.051 RESID 63 (K): -1.790 -0.278 -1.772 0.612 0.810 -0.193 RESID 64 (K): -0.632 -0.171 -0.603 -0.222 -0.560 -0.244 RESID 65 (M): -1.234 -0.278 0.830 1.119 -0.263 0.138 RESID 66 (V): -6.969 0.290 0.175 -0.302 0.109 0.352 RESID 67 (E): 1.216 -0.118 0.212 0.200 -0.698 0.695 RESID 68 (N): -1.811 -0.002 -0.454 -0.560 -0.328 -0.643 RESID 69 (A): -1.024 0.273 0.849 -1.024 0.040 -0.656 RESID 70 (K): 2.785 0.076 0.378 0.820 -1.150 1.175 RESID 71 (K): 2.429 0.105 -0.206 -0.235 1.886 1.554 RESID 72 (I): 2.277 0.136 0.221 -1.558 -1.279 0.308 RESID 73 (E): -4.130 -0.113 -0.447 -0.768 2.516 -0.058 RESID 74 (V): -1.763 -0.333 -0.313 -0.115 0.543 0.456 RESID 75 (E): -0.730 -0.043 -0.239 0.800 3.552 -0.228 RESID 76 (F): -1.178 -0.188 -0.348 0.414 0.177 0.611 RESID 77 (D): -0.843 0.340 0.355 -2.424 -0.229 0.622 RESID 78 (K): 0.729 -0.359 0.774 0.872 0.709 1.659 RESID 79 (G): 2.075 ----- -0.255 0.096 ----- 0.999 RESID 80 (Q): 3.591 -0.336 1.096 1.224 -0.690 -0.109 RESID 81 (R): -1.861 0.247 0.568 -0.687 0.909 -0.110 RESID 82 (T): -0.342 0.755 0.873 -1.695 1.025 -0.110 RESID 83 (D): -1.606 0.034 1.204 -2.291 -1.076 -0.321 RESID 85 (Y): 1.911 0.177 0.200 -1.237 -0.394 -0.826 RESID 86 (G): 2.329 ----- 0.268 0.412 ----- 0.166 RESID 87 (R): -0.169 0.001 -0.175 0.464 0.442 0.916 RESID 88 (G): -3.435 ----- -0.992 0.135 ----- 0.173 RESID 89 (L): -2.443 0.031 -0.910 -1.021 1.263 -0.329 RESID 90 (A): -5.213 0.062 1.752 0.303 1.384 -0.405 RESID 91 (Y): 3.923 0.072 -0.331 -0.007 -1.243 0.296 RESID 92 (I): -1.501 0.279 -1.325 -1.616 -0.625 -0.938 RESID 93 (Y): -0.357 -0.136 -0.777 0.607 1.414 0.222 RESID 94 (A): -0.971 0.416 -1.327 -0.780 1.591 0.122 RESID 95 (D): 2.507 0.171 -0.075 0.882 -0.995 0.464 RESID 96 (G): 0.615 ----- -0.623 0.207 ----- 1.282 RESID 97 (K): -0.934 0.175 0.085 -0.829 -0.135 -0.164 RESID 98 (M): 2.013 -0.172 0.727 0.738 2.780 0.363 RESID 99 (V): -24.573 0.230 -0.317 -0.304 0.835 1.745 RESID 100 (N): -9.111 -0.233 -2.663 1.120 -2.202 1.414 RESID 101 (E): -8.667 -0.275 -1.814 0.018 0.816 -2.031 RESID 102 (A): 0.158 -0.059 -0.268 -0.004 -0.666 0.267 RESID 103 (L): -3.361 -0.705 -0.120 -0.429 3.771 -0.272 RESID 104 (V): -1.802 -0.178 0.689 -0.679 0.246 -1.432 RESID 105 (R): 2.478 -0.265 -1.664 -1.460 -2.024 0.589 RESID 106 (Q): -4.470 0.028 0.128 -1.041 -0.625 -0.752 RESID 107 (G): 0.344 ----- -1.763 0.180 ----- 0.326 RESID 108 (L): -3.732 -0.171 -2.746 -1.257 0.593 -0.859 RESID 109 (A): -6.166 -0.030 -0.940 -0.920 3.178 -0.607 RESID 110 (K): -1.087 0.161 0.015 -0.418 -0.424 -0.957 RESID 111 (V): 1.368 0.296 1.406 1.079 -2.226 0.095 RESID 112 (A): 1.927 -0.338 -2.454 1.001 2.554 -0.207 RESID 114 (V): -1.517 -0.363 -1.182 -0.996 -1.365 -0.660 RESID 115 (Y): -0.107 0.290 1.605 -1.704 -1.254 0.217 RESID 116 (K): -3.420 -0.497 -0.033 2.143 -0.456 0.359 RESID 117 (P): ----- 0.069 -0.279 1.228 0.666 ----- RESID 118 (N): 8.157 0.206 0.130 -2.041 -1.545 0.535 RESID 119 (N): -0.534 0.068 1.426 -1.380 -0.307 -0.203 RESID 120 (T): 6.241 -0.281 1.383 3.164 -1.838 1.996 RESID 121 (H): -4.664 0.445 -0.194 -1.401 -1.029 -0.900 RESID 122 (E): -0.945 -0.348 -0.835 1.037 0.800 -0.528 RESID 123 (Q): -0.941 -0.086 0.156 1.445 -1.046 0.368 RESID 124 (L): -0.042 -0.024 0.544 0.893 0.026 0.597 RESID 125 (L): -0.244 0.001 0.149 1.017 -0.234 0.423 RESID 126 (R): -0.908 0.197 1.554 0.313 -1.070 0.291 RESID 127 (K): 3.593 0.098 0.903 0.556 -0.614 0.384 RESID 128 (S): 2.592 0.195 -0.746 0.914 -0.294 -0.307 RESID 129 (E): 2.223 -0.206 -0.777 -0.105 1.114 0.376 RESID 130 (A): -2.263 -0.008 1.150 -0.127 -0.262 0.385 RESID 131 (Q): -0.278 -0.019 -1.124 0.222 -0.524 -0.682 RESID 132 (A): 1.211 -0.213 -0.208 0.514 -0.299 -0.071 RESID 133 (K): -0.184 0.026 1.972 0.533 0.111 0.128 RESID 134 (K): 5.182 -0.196 0.464 1.060 0.391 0.199 RESID 135 (E): -1.495 -0.301 -1.231 0.096 -0.175 0.196 RESID 136 (K): 0.015 -0.474 -0.926 -0.033 -0.702 0.160 RESID 137 (L): -1.749 -0.043 0.150 0.024 1.308 -0.232 RESID 138 (N): 0.105 -0.468 -1.153 -0.042 0.373 0.478 RESID 139 (I): 5.865 -0.250 1.185 2.930 -0.715 0.639 RESID 140 (W): 1.634 0.343 -0.562 -2.076 0.053 0.209 RESID 141 (S): 1.169 -0.224 -0.018 -0.489 0.845 0.119 RESID 142 (E): 1.316 -0.081 1.358 -0.172 0.451 -0.454 RESID 143 (D): -0.587 -0.078 1.222 0.393 -0.829 0.205 RESID 144 (N): 0.551 0.004 -0.326 -0.072 -0.900 -0.236 RESID 145 (A): 0.952 0.475 2.088 0.159 2.250 -0.628 RESID 146 (D): 3.011 0.091 0.720 0.747 -1.192 0.386 RESID 147 (S): 0.856 -0.183 0.138 1.597 0.560 -0.221 RESID 148 (G): -2.392 ----- 0.216 0.043 ----- -0.405 DATA CS_STAT_INFO N RMS: 3.855 ppm Count: 124 Average Difference: 0.504 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 140 Average Difference: 0.016 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 130 Average Difference: -0.060 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 131 Average Difference: -0.153 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 120 Average Difference: -0.099 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 124 Average Difference: -0.075 +/- 0.622 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 115.660 4.640 RESID 2 (T): HA 4.430 4.430 4.205 0.225 RESID 2 (T): C 174.400 174.400 173.407 0.993 RESID 2 (T): CA 62.100 62.100 62.877 -0.777 RESID 2 (T): CB 69.900 69.900 68.334 1.566 RESID 2 (T): H 8.320 8.320 8.280 0.040 RESID 3 (S): N 118.700 118.700 119.399 -0.699 RESID 3 (S): HA 5.000 5.000 4.622 0.378 RESID 3 (S): CA 58.400 58.400 57.719 0.681 RESID 3 (S): CB 68.800 68.800 65.324 3.476 RESID 3 (S): H 8.520 8.520 8.172 0.348 RESID 4 (T): HA 4.380 4.380 4.613 -0.233 RESID 4 (T): C 174.400 174.400 174.803 -0.403 RESID 4 (T): CA 62.000 62.000 62.011 -0.011 RESID 4 (T): CB 69.700 69.700 68.891 0.808 RESID 5 (K): N 124.000 124.000 125.306 -1.306 RESID 5 (K): HA 4.370 4.370 4.352 0.018 RESID 5 (K): C 176.100 176.100 176.608 -0.508 RESID 5 (K): CA 56.500 56.500 57.163 -0.663 RESID 5 (K): CB 32.900 32.900 33.006 -0.106 RESID 5 (K): H 8.320 8.320 8.643 -0.323 RESID 6 (K): N 122.500 122.500 120.701 1.799 RESID 6 (K): HA 4.400 4.400 4.442 -0.042 RESID 6 (K): C 176.200 176.200 175.206 0.994 RESID 6 (K): CA 55.900 55.900 55.227 0.673 RESID 6 (K): CB 33.600 33.600 33.411 0.189 RESID 6 (K): H 8.220 8.220 8.061 0.159 RESID 7 (L): N 122.200 122.200 118.283 3.917 RESID 7 (L): HA 4.550 4.550 4.164 0.386 RESID 7 (L): C 176.600 176.600 176.059 0.541 RESID 7 (L): CA 54.800 54.800 56.342 -1.542 RESID 7 (L): CB 41.500 41.500 42.093 -0.593 RESID 7 (L): H 8.340 8.340 8.590 -0.250 RESID 8 (H): N 119.200 119.200 110.791 8.409 RESID 8 (H): HA 4.990 4.990 4.872 0.118 RESID 8 (H): C 173.700 173.700 174.202 -0.502 RESID 8 (H): CA 55.300 55.300 54.308 0.992 RESID 8 (H): CB 32.200 32.200 32.029 0.171 RESID 8 (H): H 8.860 8.860 8.091 0.769 RESID 9 (K): N 124.000 124.000 125.122 -1.122 RESID 9 (K): HA 4.840 4.840 4.711 0.129 RESID 9 (K): C 176.400 176.400 176.105 0.295 RESID 9 (K): CA 55.700 55.700 55.643 0.057 RESID 9 (K): CB 34.700 34.700 33.284 1.416 RESID 9 (K): H 8.480 8.480 8.635 -0.155 RESID 10 (E): N 123.100 123.100 123.925 -0.825 RESID 10 (E): HA 5.060 5.060 5.037 0.023 RESID 10 (E): C 173.200 173.200 174.523 -1.323 RESID 10 (E): CA 53.400 53.400 53.135 0.265 RESID 10 (E): CB 33.000 33.000 31.235 1.765 RESID 10 (E): H 9.390 9.390 9.002 0.388 RESID 11 (P): HA 4.900 4.900 4.838 0.062 RESID 11 (P): C 175.400 175.400 175.480 -0.080 RESID 11 (P): CA 63.100 63.100 62.834 0.266 RESID 11 (P): CB 33.000 33.000 32.342 0.658 RESID 12 (A): N 119.700 119.700 124.585 -4.885 RESID 12 (A): HA 4.990 4.990 5.307 -0.317 RESID 12 (A): C 175.400 175.400 175.632 -0.232 RESID 12 (A): CA 51.600 51.600 50.618 0.982 RESID 12 (A): CB 24.600 24.600 23.387 1.213 RESID 12 (A): H 8.070 8.070 8.882 -0.812 RESID 13 (T): N 109.100 109.100 114.230 -5.130 RESID 13 (T): HA 4.700 4.700 4.733 -0.033 RESID 13 (T): C 174.000 174.000 173.097 0.903 RESID 13 (T): CA 60.700 60.700 61.562 -0.862 RESID 13 (T): CB 71.600 71.600 72.496 -0.896 RESID 13 (T): H 8.090 8.090 8.145 -0.055 RESID 14 (L): N 125.200 125.200 127.686 -2.486 RESID 14 (L): HA 4.140 4.140 4.240 -0.100 RESID 14 (L): C 176.700 176.700 175.780 0.920 RESID 14 (L): CA 56.800 56.800 55.843 0.957 RESID 14 (L): CB 42.900 42.900 42.963 -0.063 RESID 14 (L): H 9.150 9.150 8.871 0.279 RESID 15 (I): N 125.200 125.200 123.889 1.311 RESID 15 (I): HA 4.220 4.220 4.322 -0.102 RESID 15 (I): C 175.900 175.900 176.074 -0.174 RESID 15 (I): CA 64.300 64.300 62.521 1.779 RESID 15 (I): CB 38.700 38.700 39.695 -0.995 RESID 15 (I): H 8.460 8.460 8.626 -0.166 RESID 16 (K): N 114.100 114.100 119.036 -4.936 RESID 16 (K): HA 4.460 4.460 4.614 -0.154 RESID 16 (K): C 174.000 174.000 174.193 -0.193 RESID 16 (K): CA 56.600 56.600 54.818 1.782 RESID 16 (K): CB 35.300 35.300 36.438 -1.138 RESID 16 (K): H 8.050 8.050 8.405 -0.355 RESID 17 (A): N 129.100 129.100 127.821 1.279 RESID 17 (A): HA 4.480 4.480 4.465 0.015 RESID 17 (A): C 175.700 175.700 176.621 -0.921 RESID 17 (A): CA 52.300 52.300 51.800 0.500 RESID 17 (A): CB 18.200 18.200 19.067 -0.867 RESID 17 (A): H 9.470 9.470 8.754 0.716 RESID 18 (I): N 123.500 123.500 124.837 -1.337 RESID 18 (I): HA 4.110 4.110 4.306 -0.196 RESID 18 (I): C 175.100 175.100 176.726 -1.626 RESID 18 (I): CA 63.200 63.200 61.669 1.531 RESID 18 (I): CB 37.800 37.800 38.570 -0.770 RESID 18 (I): H 8.070 8.070 8.542 -0.472 RESID 19 (D): N 120.500 120.500 116.552 3.948 RESID 19 (D): HA 4.730 4.730 4.857 -0.127 RESID 19 (D): C 176.800 176.800 177.250 -0.450 RESID 19 (D): CA 53.400 53.400 53.619 -0.219 RESID 19 (D): CB 40.100 40.100 43.043 -2.943 RESID 19 (D): H 8.290 8.290 8.065 0.225 RESID 20 (G): N 103.500 103.500 107.189 -3.689 RESID 20 (G): C 173.300 173.300 174.961 -1.661 RESID 20 (G): CA 47.700 47.700 47.466 0.234 RESID 20 (G): H 8.460 8.460 8.618 -0.158 RESID 21 (D): N 111.200 111.200 116.719 -5.519 RESID 21 (D): HA 4.850 4.850 4.687 0.163 RESID 21 (D): C 175.300 175.300 174.953 0.347 RESID 21 (D): CA 52.100 52.100 53.533 -1.433 RESID 21 (D): CB 40.600 40.600 40.951 -0.351 RESID 21 (D): H 7.640 7.640 7.935 -0.295 RESID 22 (T): N 113.200 113.200 114.511 -1.311 RESID 22 (T): HA 5.700 5.700 5.553 0.147 RESID 22 (T): C 174.000 174.000 172.981 1.019 RESID 22 (T): CA 61.000 61.000 61.790 -0.790 RESID 22 (T): CB 71.800 71.800 71.469 0.331 RESID 22 (T): H 7.610 7.610 7.401 0.209 RESID 23 (V): N 118.000 118.000 118.930 -0.930 RESID 23 (V): HA 4.620 4.620 4.849 -0.229 RESID 23 (V): C 172.100 172.100 173.055 -0.955 RESID 23 (V): CA 60.100 60.100 59.499 0.601 RESID 23 (V): CB 36.200 36.200 35.575 0.625 RESID 23 (V): H 8.910 8.910 9.243 -0.333 RESID 24 (K): N 127.000 127.000 122.412 4.588 RESID 24 (K): HA 5.440 5.440 5.433 0.007 RESID 24 (K): C 175.200 175.200 174.903 0.297 RESID 24 (K): CA 55.600 55.600 55.050 0.550 RESID 24 (K): CB 34.400 34.400 35.198 -0.798 RESID 24 (K): H 9.470 9.470 9.043 0.427 RESID 25 (L): N 127.000 127.000 122.611 4.389 RESID 25 (L): HA 5.210 5.210 5.015 0.195 RESID 25 (L): C 174.500 174.500 174.745 -0.245 RESID 25 (L): CA 53.100 53.100 53.079 0.021 RESID 25 (L): CB 45.500 45.500 45.312 0.188 RESID 25 (L): H 9.380 9.380 9.408 -0.028 RESID 26 (M): N 122.000 122.000 119.969 2.031 RESID 26 (M): HA 4.880 4.880 4.911 -0.031 RESID 26 (M): C 175.100 175.100 174.527 0.573 RESID 26 (M): CA 54.700 54.700 55.361 -0.661 RESID 26 (M): CB 31.400 31.400 33.314 -1.914 RESID 26 (M): H 9.530 9.530 8.973 0.557 RESID 27 (Y): N 129.600 129.600 130.201 -0.601 RESID 27 (Y): HA 5.050 5.050 4.862 0.188 RESID 27 (Y): C 173.900 173.900 175.020 -1.120 RESID 27 (Y): CA 57.000 57.000 56.648 0.352 RESID 27 (Y): CB 41.700 41.700 38.895 2.805 RESID 27 (Y): H 9.040 9.040 9.481 -0.441 RESID 28 (K): N 127.600 127.600 127.523 0.077 RESID 28 (K): HA 3.590 3.590 3.757 -0.167 RESID 28 (K): C 176.900 176.900 176.055 0.845 RESID 28 (K): CA 57.100 57.100 56.911 0.189 RESID 28 (K): CB 29.700 29.700 30.256 -0.556 RESID 28 (K): H 9.310 9.310 9.008 0.302 RESID 29 (G): N 102.400 102.400 103.499 -1.099 RESID 29 (G): C 173.600 173.600 173.447 0.153 RESID 29 (G): CA 45.600 45.600 45.074 0.526 RESID 29 (G): H 8.450 8.450 8.305 0.145 RESID 30 (Q): N 119.300 119.300 118.818 0.482 RESID 30 (Q): HA 5.030 5.030 4.891 0.139 RESID 30 (Q): C 173.200 173.200 173.254 -0.054 RESID 30 (Q): CA 52.200 52.200 52.028 0.172 RESID 30 (Q): CB 31.200 31.200 29.902 1.298 RESID 30 (Q): H 7.820 7.820 7.837 -0.017 RESID 31 (P): HA 4.880 4.880 4.946 -0.066 RESID 31 (P): C 177.400 177.400 175.918 1.482 RESID 31 (P): CA 62.600 62.600 63.057 -0.457 RESID 31 (P): CB 31.900 31.900 31.705 0.195 RESID 32 (M): N 125.700 125.700 125.832 -0.132 RESID 32 (M): HA 4.670 4.670 4.929 -0.259 RESID 32 (M): C 174.600 174.600 174.242 0.358 RESID 32 (M): CA 55.800 55.800 54.593 1.207 RESID 32 (M): CB 37.200 37.200 37.527 -0.327 RESID 32 (M): H 9.570 9.570 9.389 0.181 RESID 33 (T): N 123.600 123.600 121.347 2.253 RESID 33 (T): HA 4.510 4.510 5.029 -0.519 RESID 33 (T): C 173.100 173.100 173.815 -0.715 RESID 33 (T): CA 64.300 64.300 62.816 1.484 RESID 33 (T): CB 68.800 68.800 69.288 -0.488 RESID 33 (T): H 8.990 8.990 8.483 0.507 RESID 34 (F): N 126.100 126.100 125.828 0.272 RESID 34 (F): HA 4.890 4.890 5.513 -0.623 RESID 34 (F): C 173.400 173.400 174.374 -0.974 RESID 34 (F): CA 57.300 57.300 56.868 0.432 RESID 34 (F): CB 41.900 41.900 43.328 -1.428 RESID 34 (F): H 9.610 9.610 9.545 0.065 RESID 35 (R): N 124.200 124.200 121.022 3.178 RESID 35 (R): HA 5.080 5.080 5.602 -0.522 RESID 35 (R): C 174.600 174.600 173.796 0.804 RESID 35 (R): CA 52.100 52.100 54.672 -2.572 RESID 35 (R): CB 33.600 33.600 35.456 -1.857 RESID 35 (R): H 9.640 9.640 9.350 0.290 RESID 38 (L): HA 4.330 4.330 4.271 0.059 RESID 38 (L): C 175.200 175.200 176.804 -1.604 RESID 38 (L): CA 56.600 56.600 55.998 0.601 RESID 38 (L): CB 40.100 40.100 41.587 -1.487 RESID 39 (V): N 104.500 104.500 110.161 -5.661 RESID 39 (V): HA 5.580 5.580 5.020 0.560 RESID 39 (V): C 175.600 175.600 174.717 0.883 RESID 39 (V): CA 57.800 57.800 58.955 -1.155 RESID 39 (V): CB 36.400 36.400 35.394 1.006 RESID 39 (V): H 6.920 6.920 7.081 -0.161 RESID 40 (D): N 121.500 121.500 124.967 -3.467 RESID 40 (D): HA 5.260 5.260 5.011 0.249 RESID 40 (D): C 174.600 174.600 175.534 -0.934 RESID 40 (D): CA 54.100 54.100 52.986 1.114 RESID 40 (D): CB 44.100 44.100 43.894 0.206 RESID 40 (D): H 8.880 8.880 9.107 -0.227 RESID 41 (T): N 118.700 118.700 116.886 1.814 RESID 41 (T): HA 5.020 5.020 5.007 0.013 RESID 41 (T): CA 58.300 58.300 58.323 -0.023 RESID 41 (T): CB 68.900 68.900 69.595 -0.695 RESID 41 (T): H 8.520 8.520 8.714 -0.194 RESID 42 (P): HA 4.440 4.440 4.607 -0.167 RESID 42 (P): CA 62.200 62.200 62.309 -0.109 RESID 42 (P): CB 32.300 32.300 29.813 2.487 RESID 50 (G): C 179.800 179.800 173.905 5.895 RESID 51 (V): N 119.200 119.200 114.708 4.492 RESID 51 (V): HA 4.160 4.160 4.608 -0.448 RESID 51 (V): C 178.600 178.600 173.766 4.834 RESID 51 (V): CA 63.500 63.500 59.217 4.283 RESID 51 (V): H 7.820 7.820 7.304 0.516 RESID 54 (Y): C 176.300 176.300 175.106 1.194 RESID 55 (G): N 108.900 108.900 105.748 3.152 RESID 55 (G): C 174.300 174.300 172.131 2.169 RESID 55 (G): CA 48.400 48.400 42.818 5.582 RESID 55 (G): H 8.810 8.810 7.677 1.133 RESID 57 (E): HA 4.010 4.010 4.275 -0.265 RESID 57 (E): C 179.500 179.500 176.414 3.086 RESID 57 (E): CA 61.700 61.700 54.565 7.135 RESID 58 (A): N 125.000 125.000 123.610 1.390 RESID 58 (A): HA 4.170 4.170 3.929 0.241 RESID 58 (A): C 178.700 178.700 179.098 -0.398 RESID 58 (A): CA 55.800 55.800 56.010 -0.210 RESID 58 (A): CB 18.200 18.200 18.153 0.047 RESID 58 (A): H 8.940 8.940 7.577 1.363 RESID 59 (S): N 111.900 111.900 114.497 -2.597 RESID 59 (S): HA 3.740 3.740 4.332 -0.592 RESID 59 (S): C 177.100 177.100 176.671 0.429 RESID 59 (S): CA 62.000 62.000 61.002 0.998 RESID 59 (S): CB 62.900 62.900 62.401 0.499 RESID 59 (S): H 8.340 8.340 8.646 -0.306 RESID 60 (A): N 122.900 122.900 124.177 -1.277 RESID 60 (A): HA 4.070 4.070 4.223 -0.153 RESID 60 (A): C 179.100 179.100 179.609 -0.509 RESID 60 (A): CA 55.100 55.100 54.737 0.363 RESID 60 (A): CB 18.200 18.200 18.042 0.158 RESID 60 (A): H 8.440 8.440 7.539 0.901 RESID 61 (F): N 121.700 121.700 120.193 1.507 RESID 61 (F): HA 4.050 4.050 4.157 -0.107 RESID 61 (F): C 178.100 178.100 177.575 0.525 RESID 61 (F): CA 61.800 61.800 61.773 0.027 RESID 61 (F): CB 39.800 39.800 39.322 0.478 RESID 61 (F): H 8.190 8.190 9.054 -0.864 RESID 62 (T): N 120.200 120.200 115.762 4.438 RESID 62 (T): HA 3.560 3.560 3.938 -0.378 RESID 62 (T): C 175.300 175.300 176.554 -1.254 RESID 62 (T): CA 67.600 67.600 66.896 0.704 RESID 62 (T): CB 68.400 68.400 68.419 -0.019 RESID 62 (T): H 8.540 8.540 8.245 0.295 RESID 63 (K): N 120.000 120.000 122.075 -2.075 RESID 63 (K): HA 3.560 3.560 3.878 -0.318 RESID 63 (K): C 176.800 176.800 178.725 -1.925 RESID 63 (K): CA 60.400 60.400 59.917 0.483 RESID 63 (K): CB 33.300 33.300 32.506 0.794 RESID 63 (K): H 7.910 7.910 8.135 -0.225 RESID 64 (K): N 117.200 117.200 118.155 -0.955 RESID 64 (K): HA 3.940 3.940 3.985 -0.045 RESID 64 (K): C 178.700 178.700 179.359 -0.659 RESID 64 (K): CA 59.200 59.200 59.595 -0.395 RESID 64 (K): CB 31.900 31.900 32.461 -0.561 RESID 64 (K): H 8.000 8.000 8.371 -0.371 RESID 65 (M): N 116.200 116.200 116.655 -0.455 RESID 65 (M): HA 3.890 3.890 4.173 -0.283 RESID 65 (M): C 179.200 179.200 177.774 1.426 RESID 65 (M): CA 59.800 59.800 58.707 1.093 RESID 65 (M): CB 32.200 32.200 32.697 -0.497 RESID 65 (M): H 7.680 7.680 7.722 -0.042 RESID 66 (V): N 107.700 107.700 114.083 -6.383 RESID 66 (V): HA 4.150 4.150 3.976 0.174 RESID 66 (V): C 177.500 177.500 178.670 -1.170 RESID 66 (V): CA 64.300 64.300 64.735 -0.435 RESID 66 (V): CB 31.100 31.100 31.901 -0.801 RESID 66 (V): H 8.220 8.220 7.876 0.344 RESID 67 (E): N 121.000 121.000 120.025 0.975 RESID 67 (E): HA 3.960 3.960 4.112 -0.152 RESID 67 (E): C 178.000 178.000 177.696 0.304 RESID 67 (E): CA 59.200 59.200 59.315 -0.115 RESID 67 (E): CB 29.100 29.100 29.677 -0.577 RESID 67 (E): H 8.750 8.750 8.348 0.402 RESID 68 (N): N 113.400 113.400 114.948 -1.548 RESID 68 (N): HA 4.660 4.660 4.727 -0.067 RESID 68 (N): C 174.600 174.600 174.196 0.404 RESID 68 (N): CA 53.400 53.400 53.860 -0.460 RESID 68 (N): CB 38.900 38.900 39.291 -0.391 RESID 68 (N): H 7.400 7.400 8.041 -0.641 RESID 69 (A): N 121.100 121.100 121.224 -0.124 RESID 69 (A): HA 4.490 4.490 4.472 0.018 RESID 69 (A): C 177.800 177.800 176.790 1.010 RESID 69 (A): CA 51.400 51.400 51.245 0.155 RESID 69 (A): CB 19.200 19.200 20.356 -1.156 RESID 69 (A): H 6.680 6.680 7.085 -0.405 RESID 70 (K): N 125.700 125.700 119.580 6.120 RESID 70 (K): HA 4.370 4.370 4.393 -0.023 RESID 70 (K): C 177.800 177.800 177.316 0.484 RESID 70 (K): CA 57.800 57.800 56.621 1.179 RESID 70 (K): CB 32.000 32.000 33.608 -1.608 RESID 70 (K): H 10.130 10.130 8.407 1.723 RESID 71 (K): N 121.300 121.300 120.286 1.014 RESID 71 (K): HA 4.660 4.660 4.545 0.115 RESID 71 (K): C 174.600 174.600 175.234 -0.634 RESID 71 (K): CA 55.500 55.500 55.022 0.478 RESID 71 (K): CB 35.400 35.400 31.982 3.418 RESID 71 (K): H 8.920 8.920 7.622 1.298 RESID 72 (I): N 128.900 128.900 127.152 1.748 RESID 72 (I): HA 5.240 5.240 4.910 0.330 RESID 72 (I): C 175.300 175.300 175.165 0.135 RESID 72 (I): CA 58.700 58.700 60.759 -2.059 RESID 72 (I): CB 38.100 38.100 39.288 -1.188 RESID 72 (I): H 8.960 8.960 8.356 0.604 RESID 73 (E): N 123.100 123.100 125.971 -2.871 RESID 73 (E): HA 5.240 5.240 5.412 -0.172 RESID 73 (E): C 174.900 174.900 175.570 -0.670 RESID 73 (E): CA 53.600 53.600 54.350 -0.750 RESID 73 (E): CB 36.200 36.200 33.916 2.284 RESID 73 (E): H 8.810 8.810 8.905 -0.095 RESID 74 (V): N 117.300 117.300 116.765 0.535 RESID 74 (V): HA 4.550 4.550 4.800 -0.250 RESID 74 (V): C 174.000 174.000 174.045 -0.045 RESID 74 (V): CA 59.500 59.500 59.447 0.053 RESID 74 (V): CB 34.200 34.200 33.806 0.394 RESID 74 (V): H 9.510 9.510 9.062 0.448 RESID 75 (E): N 126.900 126.900 127.350 -0.450 RESID 75 (E): HA 5.160 5.160 5.216 -0.056 RESID 75 (E): C 175.600 175.600 175.700 -0.100 RESID 75 (E): CA 54.500 54.500 53.738 0.762 RESID 75 (E): CB 35.900 35.900 32.791 3.110 RESID 75 (E): H 8.860 8.860 8.895 -0.035 RESID 76 (F): N 126.400 126.400 127.495 -1.095 RESID 76 (F): HA 4.740 4.740 5.102 -0.362 RESID 76 (F): C 175.600 175.600 176.059 -0.459 RESID 76 (F): CA 59.500 59.500 58.572 0.928 RESID 76 (F): CB 39.700 39.700 39.829 -0.129 RESID 76 (F): H 8.770 8.770 8.307 0.463 RESID 77 (D): N 123.000 123.000 123.209 -0.209 RESID 77 (D): HA 5.310 5.310 4.684 0.626 RESID 77 (D): C 177.600 177.600 176.520 1.080 RESID 77 (D): CA 51.800 51.800 54.361 -2.561 RESID 77 (D): CB 42.900 42.900 43.234 -0.334 RESID 77 (D): H 9.310 9.310 8.707 0.603 RESID 78 (K): N 119.100 119.100 120.575 -1.475 RESID 78 (K): HA 4.240 4.240 4.337 -0.097 RESID 78 (K): C 177.100 177.100 177.273 -0.173 RESID 78 (K): CA 57.700 57.700 57.006 0.694 RESID 78 (K): CB 33.400 33.400 32.400 1.000 RESID 78 (K): H 10.360 10.360 8.468 1.892 RESID 79 (G): N 111.100 111.100 109.921 1.179 RESID 79 (G): C 173.600 173.600 174.183 -0.583 RESID 79 (G): CA 44.500 44.500 44.406 0.094 RESID 79 (G): H 8.680 8.680 7.809 0.871 RESID 80 (Q): N 124.800 124.800 118.142 6.658 RESID 80 (Q): HA 4.140 4.140 4.366 -0.226 RESID 80 (Q): C 176.900 176.900 175.261 1.639 RESID 80 (Q): CA 57.200 57.200 55.974 1.226 RESID 80 (Q): CB 29.200 29.200 30.171 -0.971 RESID 80 (Q): H 8.800 8.800 8.628 0.172 RESID 81 (R): N 120.700 120.700 118.215 2.485 RESID 81 (R): HA 4.620 4.620 4.580 0.040 RESID 81 (R): C 176.200 176.200 175.488 0.712 RESID 81 (R): CA 57.500 57.500 56.873 0.627 RESID 81 (R): CB 32.000 32.000 31.674 0.326 RESID 81 (R): H 8.640 8.640 8.696 -0.056 RESID 82 (T): N 107.900 107.900 109.530 -1.630 RESID 82 (T): HA 5.540 5.540 5.014 0.526 RESID 82 (T): C 174.600 174.600 173.369 1.231 RESID 82 (T): CA 58.400 58.400 59.366 -0.966 RESID 82 (T): CB 72.500 72.500 72.074 0.426 RESID 82 (T): H 7.300 7.300 7.312 -0.012 RESID 83 (D): N 121.300 121.300 121.893 -0.593 RESID 83 (D): HA 4.660 4.660 4.442 0.218 RESID 83 (D): C 179.000 179.000 178.119 0.881 RESID 83 (D): CA 51.700 51.700 53.447 -1.747 RESID 83 (D): CB 42.100 42.100 42.638 -0.538 RESID 83 (D): H 8.590 8.590 8.836 -0.246 RESID 85 (Y): N 119.300 119.300 116.764 2.536 RESID 85 (Y): HA 4.600 4.600 4.534 0.066 RESID 85 (Y): C 176.100 176.100 175.915 0.185 RESID 85 (Y): CA 57.100 57.100 57.693 -0.593 RESID 85 (Y): CB 37.900 37.900 38.368 -0.468 RESID 85 (Y): H 7.650 7.650 8.426 -0.776 RESID 86 (G): N 108.500 108.500 108.222 0.278 RESID 86 (G): C 174.400 174.400 173.456 0.944 RESID 86 (G): CA 45.400 45.400 45.050 0.350 RESID 86 (G): H 8.120 8.120 8.063 0.057 RESID 87 (R): N 121.600 121.600 119.334 2.266 RESID 87 (R): HA 4.430 4.430 4.768 -0.338 RESID 87 (R): C 177.000 177.000 175.894 1.106 RESID 87 (R): CA 55.300 55.300 54.593 0.707 RESID 87 (R): CB 30.000 30.000 32.050 -2.050 RESID 87 (R): H 8.600 8.600 7.290 1.310 RESID 88 (G): N 108.000 108.000 108.160 -0.160 RESID 88 (G): C 171.800 171.800 172.667 -0.867 RESID 88 (G): CA 44.800 44.800 43.897 0.903 RESID 88 (G): H 8.780 8.780 8.596 0.184 RESID 89 (L): N 125.100 125.100 125.413 -0.313 RESID 89 (L): HA 5.190 5.190 5.294 -0.104 RESID 89 (L): C 174.800 174.800 175.729 -0.929 RESID 89 (L): CA 52.800 52.800 53.899 -1.099 RESID 89 (L): CB 42.900 42.900 41.982 0.918 RESID 89 (L): H 8.220 8.220 8.757 -0.537 RESID 90 (A): N 119.900 119.900 125.438 -5.538 RESID 90 (A): HA 4.790 4.790 4.907 -0.117 RESID 90 (A): C 177.000 177.000 176.022 0.978 RESID 90 (A): CA 50.800 50.800 50.461 0.339 RESID 90 (A): CB 23.700 23.700 22.237 1.463 RESID 90 (A): H 7.400 7.400 8.022 -0.622 RESID 91 (Y): N 122.400 122.400 120.989 1.411 RESID 91 (Y): HA 4.650 4.650 4.486 0.164 RESID 91 (Y): C 174.600 174.600 175.087 -0.487 RESID 91 (Y): CA 57.200 57.200 57.872 -0.672 RESID 91 (Y): CB 37.600 37.600 38.871 -1.271 RESID 91 (Y): H 9.000 9.000 9.059 -0.059 RESID 92 (I): N 122.200 122.200 124.031 -1.831 RESID 92 (I): HA 4.950 4.950 4.851 0.099 RESID 92 (I): C 173.700 173.700 175.362 -1.662 RESID 92 (I): CA 58.700 58.700 60.481 -1.781 RESID 92 (I): CB 38.900 38.900 39.681 -0.781 RESID 92 (I): H 7.830 7.830 8.719 -0.889 RESID 93 (Y): N 126.200 126.200 125.973 0.227 RESID 93 (Y): HA 5.080 5.080 5.186 -0.106 RESID 93 (Y): C 173.900 173.900 174.683 -0.783 RESID 93 (Y): CA 56.500 56.500 55.953 0.547 RESID 93 (Y): CB 41.500 41.500 41.263 0.237 RESID 93 (Y): H 9.540 9.540 9.315 0.225 RESID 94 (A): N 125.700 125.700 125.565 0.135 RESID 94 (A): HA 4.960 4.960 4.584 0.376 RESID 94 (A): C 175.700 175.700 176.458 -0.758 RESID 94 (A): CA 49.700 49.700 50.989 -1.289 RESID 94 (A): CB 20.900 20.900 19.172 1.728 RESID 94 (A): H 9.230 9.230 9.217 0.013 RESID 95 (D): N 127.600 127.600 124.566 3.034 RESID 95 (D): HA 4.430 4.430 4.319 0.111 RESID 95 (D): C 176.100 176.100 176.578 -0.478 RESID 95 (D): CA 56.500 56.500 55.491 1.009 RESID 95 (D): CB 39.500 39.500 40.472 -0.972 RESID 95 (D): H 9.720 9.720 8.989 0.731 RESID 96 (G): N 103.000 103.000 103.496 -0.496 RESID 96 (G): C 173.800 173.800 174.413 -0.613 RESID 96 (G): CA 45.400 45.400 45.278 0.122 RESID 96 (G): H 9.420 9.420 8.032 1.388 RESID 97 (K): N 121.400 121.400 122.888 -1.488 RESID 97 (K): HA 4.670 4.670 4.368 0.302 RESID 97 (K): C 176.000 176.000 175.812 0.188 RESID 97 (K): CA 54.200 54.200 55.537 -1.337 RESID 97 (K): CB 33.100 33.100 33.009 0.091 RESID 97 (K): H 7.870 7.870 8.007 -0.137 RESID 98 (M): N 127.000 127.000 126.951 0.049 RESID 98 (M): HA 3.780 3.780 3.987 -0.207 RESID 98 (M): C 177.700 177.700 176.717 0.983 RESID 98 (M): CA 56.100 56.100 56.231 -0.131 RESID 98 (M): CB 34.700 34.700 32.205 2.495 RESID 98 (M): H 9.280 9.280 8.947 0.333 RESID 99 (V): N 103.700 103.700 127.773 -24.073 RESID 99 (V): HA 3.730 3.730 3.640 0.090 RESID 99 (V): C 177.200 177.200 177.814 -0.614 RESID 99 (V): CA 66.100 66.100 66.684 -0.585 RESID 99 (V): CB 32.400 32.400 31.661 0.739 RESID 99 (V): H 10.190 10.190 8.908 1.282 RESID 100 (N): N 108.600 108.600 117.671 -9.071 RESID 100 (N): HA 4.080 4.080 4.348 -0.268 RESID 100 (N): C 174.200 174.200 177.039 -2.839 RESID 100 (N): CA 57.200 57.200 56.230 0.970 RESID 100 (N): CB 34.700 34.700 37.207 -2.507 RESID 100 (N): H 9.670 9.670 7.732 1.938 RESID 101 (E): N 112.800 112.800 121.299 -8.499 RESID 101 (E): HA 3.660 3.660 4.107 -0.447 RESID 101 (E): C 176.100 176.100 177.965 -1.865 RESID 101 (E): CA 59.800 59.800 59.237 0.563 RESID 101 (E): CB 30.200 30.200 29.547 0.653 RESID 101 (E): H 6.150 6.150 7.923 -1.773 RESID 102 (A): N 122.600 122.600 123.061 -0.461 RESID 102 (A): HA 4.070 4.070 4.140 -0.070 RESID 102 (A): C 179.800 179.800 180.003 -0.203 RESID 102 (A): CA 55.300 55.300 55.278 0.022 RESID 102 (A): CB 17.900 17.900 18.342 -0.442 RESID 102 (A): H 7.810 7.810 8.023 -0.213 RESID 103 (L): N 116.100 116.100 118.741 -2.641 RESID 103 (L): HA 3.280 3.280 3.466 -0.186 RESID 103 (L): C 178.900 178.900 178.851 0.049 RESID 103 (L): CA 57.800 57.800 57.891 -0.091 RESID 103 (L): CB 45.500 45.500 41.532 3.968 RESID 103 (L): H 8.070 8.070 8.475 -0.405 RESID 104 (V): N 116.600 116.600 118.916 -2.316 RESID 104 (V): HA 3.870 3.870 3.911 -0.041 RESID 104 (V): C 180.300 180.300 179.401 0.899 RESID 104 (V): CA 65.000 65.000 65.770 -0.770 RESID 104 (V): CB 32.000 32.000 31.690 0.310 RESID 104 (V): H 6.890 6.890 7.704 -0.814 RESID 105 (R): N 122.400 122.400 119.285 3.115 RESID 105 (R): HA 4.130 4.130 4.282 -0.152 RESID 105 (R): C 176.000 176.000 178.361 -2.361 RESID 105 (R): CA 57.000 57.000 59.060 -2.060 RESID 105 (R): CB 28.300 28.300 30.224 -1.924 RESID 105 (R): H 9.140 9.140 8.477 0.663 RESID 106 (Q): N 112.000 112.000 116.273 -4.273 RESID 106 (Q): HA 4.320 4.320 4.252 0.068 RESID 106 (Q): C 175.600 175.600 175.612 -0.012 RESID 106 (Q): CA 53.800 53.800 54.586 -0.786 RESID 106 (Q): CB 28.300 28.300 28.907 -0.608 RESID 106 (Q): H 7.120 7.120 7.854 -0.734 RESID 107 (G): N 107.100 107.100 106.583 0.517 RESID 107 (G): C 172.400 172.400 174.343 -1.943 RESID 107 (G): CA 46.300 46.300 46.109 0.191 RESID 107 (G): H 8.080 8.080 7.787 0.293 RESID 108 (L): N 115.100 115.100 118.920 -3.820 RESID 108 (L): HA 4.300 4.300 4.474 -0.174 RESID 108 (L): C 172.500 172.500 174.902 -2.402 RESID 108 (L): CA 53.300 53.300 54.373 -1.073 RESID 108 (L): CB 43.500 43.500 42.559 0.941 RESID 108 (L): H 7.810 7.810 8.520 -0.710 RESID 109 (A): N 112.900 112.900 118.734 -5.834 RESID 109 (A): HA 4.500 4.500 4.806 -0.306 RESID 109 (A): C 174.800 174.800 175.776 -0.976 RESID 109 (A): CA 49.900 49.900 50.475 -0.575 RESID 109 (A): CB 24.900 24.900 21.998 2.902 RESID 109 (A): H 6.950 6.950 7.362 -0.412 RESID 110 (K): N 117.700 117.700 119.943 -2.243 RESID 110 (K): HA 5.120 5.120 4.869 0.251 RESID 110 (K): C 175.800 175.800 175.484 0.316 RESID 110 (K): CA 53.800 53.800 54.708 -0.908 RESID 110 (K): CB 35.300 35.300 36.098 -0.798 RESID 110 (K): H 7.890 7.890 8.066 -0.176 RESID 111 (V): N 123.100 123.100 121.810 1.290 RESID 111 (V): HA 4.630 4.630 4.521 0.109 RESID 111 (V): C 176.500 176.500 175.545 0.955 RESID 111 (V): CA 63.100 63.100 62.148 0.952 RESID 111 (V): CB 30.600 30.600 31.051 -0.451 RESID 111 (V): H 9.180 9.180 8.955 0.225 RESID 112 (A): N 131.500 131.500 129.493 2.007 RESID 112 (A): HA 4.150 4.150 4.576 -0.426 RESID 112 (A): C 173.300 173.300 175.561 -2.261 RESID 112 (A): CA 51.300 51.300 50.440 0.860 RESID 112 (A): CB 23.900 23.900 21.524 2.376 RESID 112 (A): H 8.000 8.000 8.527 -0.527 RESID 114 (V): N 123.100 123.100 123.016 0.084 RESID 114 (V): HA 3.550 3.550 4.052 -0.502 RESID 114 (V): C 174.600 174.600 175.403 -0.803 RESID 114 (V): CA 62.000 62.000 62.301 -0.301 RESID 114 (V): CB 30.300 30.300 32.422 -2.122 RESID 114 (V): H 7.480 7.480 7.819 -0.339 RESID 115 (Y): N 130.100 130.100 127.388 2.712 RESID 115 (Y): HA 4.940 4.940 4.748 0.192 RESID 115 (Y): C 175.700 175.700 174.892 0.808 RESID 115 (Y): CA 54.900 54.900 56.337 -1.437 RESID 115 (Y): CB 38.200 38.200 38.481 -0.281 RESID 115 (Y): H 8.970 8.970 8.955 0.015 RESID 116 (K): N 125.400 125.400 125.319 0.081 RESID 116 (K): HA 3.940 3.940 4.607 -0.667 RESID 116 (K): C 175.100 175.100 175.787 -0.687 RESID 116 (K): CA 56.400 56.400 55.815 0.585 RESID 116 (K): CB 31.600 31.600 32.196 -0.596 RESID 116 (K): H 8.770 8.770 8.676 0.094 RESID 117 (P): HA 4.620 4.620 4.734 -0.114 RESID 117 (P): C 175.600 175.600 176.128 -0.528 RESID 117 (P): CA 64.100 64.100 62.937 1.163 RESID 117 (P): CB 32.600 32.600 32.231 0.369 RESID 118 (N): N 128.800 128.800 121.039 7.761 RESID 118 (N): HA 5.310 5.310 4.988 0.322 RESID 118 (N): C 174.500 174.500 174.104 0.396 RESID 118 (N): CA 51.600 51.600 53.590 -1.990 RESID 118 (N): CB 36.200 36.200 37.257 -1.057 RESID 118 (N): H 8.710 8.710 8.045 0.665 RESID 119 (N): N 117.600 117.600 117.273 0.327 RESID 119 (N): HA 5.020 5.020 4.945 0.075 RESID 119 (N): C 177.500 177.500 175.150 2.350 RESID 119 (N): CA 51.900 51.900 53.349 -1.449 RESID 119 (N): CB 39.100 39.100 39.885 -0.784 RESID 119 (N): H 8.120 8.120 8.342 -0.222 RESID 120 (T): N 124.400 124.400 118.199 6.201 RESID 120 (T): HA 3.850 3.850 4.200 -0.350 RESID 120 (T): C 176.400 176.400 175.517 0.883 RESID 120 (T): CA 69.100 69.100 65.917 3.183 RESID 120 (T): CB 66.800 66.800 68.969 -2.169 RESID 120 (T): H 10.730 10.730 8.588 2.142 RESID 121 (H): N 113.400 113.400 117.881 -4.481 RESID 121 (H): HA 5.420 5.420 5.017 0.403 RESID 121 (H): C 174.800 174.800 175.361 -0.561 RESID 121 (H): CA 53.900 53.900 54.306 -0.406 RESID 121 (H): CB 29.400 29.400 30.195 -0.795 RESID 121 (H): H 6.860 6.860 7.756 -0.896 RESID 122 (E): N 120.200 120.200 121.245 -1.045 RESID 122 (E): HA 3.700 3.700 4.054 -0.354 RESID 122 (E): C 177.200 177.200 178.287 -1.087 RESID 122 (E): CA 61.200 61.200 60.049 1.151 RESID 122 (E): CB 29.900 29.900 29.652 0.248 RESID 122 (E): H 7.540 7.540 7.823 -0.283 RESID 123 (Q): N 117.200 117.200 117.678 -0.478 RESID 123 (Q): HA 3.970 3.970 4.095 -0.125 RESID 123 (Q): C 178.600 178.600 178.325 0.275 RESID 123 (Q): CA 59.500 59.500 58.432 1.068 RESID 123 (Q): CB 27.100 27.100 27.491 -0.391 RESID 123 (Q): H 8.920 8.920 8.312 0.608 RESID 124 (L): N 122.000 122.000 120.958 1.042 RESID 124 (L): HA 4.090 4.090 4.099 -0.009 RESID 124 (L): C 179.100 179.100 178.329 0.771 RESID 124 (L): CA 58.600 58.600 57.233 1.367 RESID 124 (L): CB 42.000 42.000 41.198 0.802 RESID 124 (L): H 7.940 7.940 7.299 0.641 RESID 125 (L): N 118.900 118.900 118.543 0.357 RESID 125 (L): HA 4.000 4.000 4.006 -0.006 RESID 125 (L): C 179.200 179.200 179.275 -0.075 RESID 125 (L): CA 58.900 58.900 57.742 1.158 RESID 125 (L): CB 41.100 41.100 41.255 -0.155 RESID 125 (L): H 8.030 8.030 7.723 0.307 RESID 126 (R): N 118.800 118.800 119.680 -0.880 RESID 126 (R): HA 4.030 4.030 4.006 0.024 RESID 126 (R): C 179.700 179.700 178.140 1.560 RESID 126 (R): CA 60.600 60.600 58.763 1.837 RESID 126 (R): CB 29.100 29.100 29.771 -0.671 RESID 126 (R): H 9.010 9.010 8.327 0.683 RESID 127 (K): N 122.700 122.700 119.680 3.020 RESID 127 (K): HA 4.150 4.150 3.990 0.160 RESID 127 (K): C 179.800 179.800 178.964 0.836 RESID 127 (K): CA 60.100 60.100 59.632 0.468 RESID 127 (K): CB 31.700 31.700 31.665 0.035 RESID 127 (K): H 8.160 8.160 8.069 0.091 RESID 128 (S): N 118.300 118.300 116.428 1.872 RESID 128 (S): HA 4.320 4.320 4.094 0.226 RESID 128 (S): C 175.500 175.500 176.175 -0.675 RESID 128 (S): CA 63.600 63.600 62.764 0.836 RESID 128 (S): CB 62.600 62.600 62.874 -0.274 RESID 128 (S): H 7.830 7.830 7.744 0.086 RESID 129 (E): N 125.200 125.200 123.081 2.119 RESID 129 (E): HA 3.900 3.900 4.034 -0.134 RESID 129 (E): C 177.400 177.400 178.078 -0.678 RESID 129 (E): CA 59.200 59.200 59.052 0.148 RESID 129 (E): CB 30.900 30.900 29.681 1.219 RESID 129 (E): H 8.580 8.580 7.895 0.685 RESID 130 (A): N 119.500 119.500 122.035 -2.535 RESID 130 (A): HA 3.850 3.850 3.837 0.013 RESID 130 (A): C 181.000 181.000 179.936 1.064 RESID 130 (A): CA 55.000 55.000 55.111 -0.111 RESID 130 (A): CB 17.600 17.600 17.900 -0.300 RESID 130 (A): H 7.950 7.950 8.075 -0.125 RESID 131 (Q): N 118.600 118.600 118.368 0.232 RESID 131 (Q): HA 3.990 3.990 3.929 0.061 RESID 131 (Q): C 177.200 177.200 178.474 -1.274 RESID 131 (Q): CA 58.800 58.800 58.732 0.068 RESID 131 (Q): CB 28.000 28.000 28.358 -0.358 RESID 131 (Q): H 7.520 7.520 8.034 -0.514 RESID 132 (A): N 123.100 123.100 122.087 1.013 RESID 132 (A): HA 3.930 3.930 4.085 -0.155 RESID 132 (A): C 179.500 179.500 179.508 -0.008 RESID 132 (A): CA 55.600 55.600 55.010 0.590 RESID 132 (A): CB 18.400 18.400 18.581 -0.181 RESID 132 (A): H 8.000 8.000 7.867 0.133 RESID 133 (K): N 117.200 117.200 117.965 -0.765 RESID 133 (K): HA 3.450 3.450 3.549 -0.099 RESID 133 (K): C 180.800 180.800 179.447 1.353 RESID 133 (K): CA 59.500 59.500 59.026 0.474 RESID 133 (K): CB 32.200 32.200 32.023 0.177 RESID 133 (K): H 8.170 8.170 7.696 0.474 RESID 134 (K): N 122.600 122.600 119.004 3.596 RESID 134 (K): HA 3.960 3.960 4.092 -0.132 RESID 134 (K): C 178.700 178.700 178.161 0.539 RESID 134 (K): CA 59.200 59.200 58.707 0.493 RESID 134 (K): CB 32.200 32.200 32.167 0.033 RESID 134 (K): H 7.830 7.830 8.127 -0.297 RESID 135 (E): N 116.500 116.500 117.245 -0.745 RESID 135 (E): HA 4.030 4.030 4.413 -0.383 RESID 135 (E): C 174.500 174.500 175.002 -0.502 RESID 135 (E): CA 56.700 56.700 56.014 0.686 RESID 135 (E): CB 29.700 29.700 29.839 -0.139 RESID 135 (E): H 7.680 7.680 7.642 0.038 RESID 136 (K): N 116.800 116.800 117.222 -0.422 RESID 136 (K): HA 3.540 3.540 4.007 -0.467 RESID 136 (K): C 175.000 175.000 176.024 -1.024 RESID 136 (K): CA 56.800 56.800 56.820 -0.020 RESID 136 (K): CB 28.800 28.800 29.531 -0.731 RESID 136 (K): H 7.820 7.820 7.425 0.395 RESID 137 (L): N 117.000 117.000 118.793 -1.793 RESID 137 (L): HA 4.190 4.190 4.179 0.011 RESID 137 (L): C 178.500 178.500 178.339 0.161 RESID 137 (L): CA 55.000 55.000 55.047 -0.047 RESID 137 (L): CB 44.000 44.000 42.316 1.684 RESID 137 (L): H 7.650 7.650 8.160 -0.510 RESID 138 (N): N 118.700 118.700 118.765 -0.065 RESID 138 (N): HA 3.730 3.730 4.259 -0.529 RESID 138 (N): C 176.300 176.300 177.525 -1.225 RESID 138 (N): CA 56.600 56.600 56.320 0.280 RESID 138 (N): CB 38.700 38.700 38.345 0.355 RESID 138 (N): H 9.050 9.050 8.690 0.360 RESID 139 (I): N 123.800 123.800 113.056 10.744 RESID 139 (I): HA 3.380 3.380 3.921 -0.541 RESID 139 (I): C 176.700 176.700 176.049 0.651 RESID 139 (I): CA 65.700 65.700 62.350 3.350 RESID 139 (I): CB 37.000 37.000 37.181 -0.181 RESID 139 (I): H 8.350 8.350 7.392 0.958 RESID 140 (W): N 119.700 119.700 119.682 0.018 RESID 140 (W): HA 4.940 4.940 4.765 0.175 RESID 140 (W): C 176.200 176.200 176.177 0.023 RESID 140 (W): CA 54.900 54.900 55.620 -0.720 RESID 140 (W): CB 30.000 30.000 30.422 -0.422 RESID 140 (W): H 7.850 7.850 7.814 0.036 RESID 141 (S): N 116.100 116.100 116.997 -0.897 RESID 141 (S): HA 4.220 4.220 4.490 -0.271 RESID 141 (S): C 175.200 175.200 174.853 0.347 RESID 141 (S): CA 59.800 59.800 59.033 0.767 RESID 141 (S): CB 64.600 64.600 62.311 2.289 RESID 141 (S): H 8.080 8.080 7.693 0.387 RESID 142 (E): N 121.200 121.200 126.469 -5.269 RESID 142 (E): HA 4.430 4.430 4.137 0.293 RESID 142 (E): C 176.200 176.200 176.254 -0.054 RESID 142 (E): CA 56.100 56.100 57.179 -1.079 RESID 142 (E): CB 30.500 30.500 30.340 0.161 RESID 142 (E): H 8.020 8.020 8.263 -0.243 RESID 143 (D): N 121.400 121.400 123.776 -2.376 RESID 143 (D): HA 4.620 4.620 4.616 0.004 RESID 143 (D): C 176.100 176.100 176.114 -0.014 RESID 143 (D): CA 54.800 54.800 54.356 0.444 RESID 143 (D): CB 41.200 41.200 41.157 0.043 RESID 143 (D): H 8.370 8.370 8.491 -0.121 RESID 144 (N): N 119.300 119.300 123.281 -3.981 RESID 144 (N): HA 4.760 4.760 4.738 0.022 RESID 144 (N): C 175.200 175.200 173.988 1.212 RESID 144 (N): CA 53.200 53.200 52.444 0.756 RESID 144 (N): CB 39.000 39.000 39.522 -0.522 RESID 144 (N): H 8.400 8.400 8.682 -0.282 RESID 145 (A): N 124.300 124.300 121.867 2.433 RESID 145 (A): HA 4.310 4.310 4.598 -0.288 RESID 145 (A): C 177.700 177.700 176.335 1.365 RESID 145 (A): CA 53.300 53.300 52.011 1.289 RESID 145 (A): CB 19.200 19.200 18.785 0.415 RESID 145 (A): H 8.240 8.240 7.890 0.350 RESID 146 (D): N 119.200 119.200 123.081 -3.881 RESID 146 (D): HA 4.670 4.670 4.634 0.036 RESID 146 (D): C 176.400 176.400 175.964 0.436 RESID 146 (D): CA 54.400 54.400 54.827 -0.427 RESID 146 (D): CB 41.200 41.200 41.750 -0.550 RESID 146 (D): H 8.340 8.340 8.826 -0.486 RESID 147 (S): N 116.100 116.100 117.495 -1.395 RESID 147 (S): HA 4.450 4.450 4.764 -0.314 RESID 147 (S): C 175.200 175.200 173.700 1.500 RESID 147 (S): CA 58.900 58.900 58.593 0.307 RESID 147 (S): CB 64.100 64.100 63.739 0.361 RESID 147 (S): H 8.220 8.220 8.358 -0.138 RESID 148 (G): N 111.200 111.200 110.114 1.086 RESID 148 (G): C 173.400 173.400 173.254 0.146 RESID 148 (G): CA 45.500 45.500 45.509 -0.009 RESID 148 (G): H 8.470 8.470 8.270 0.200 N HA C CA CB H RESID 3 (S): -0.699 0.378 ----- 0.681 3.476 0.348 RESID 4 (T): ----- -0.233 -0.403 -0.011 0.808 ----- RESID 5 (K): -1.306 0.018 -0.508 -0.663 -0.106 -0.323 RESID 6 (K): 1.799 -0.042 0.994 0.673 0.189 0.159 RESID 7 (L): 3.917 0.386 0.541 -1.542 -0.593 -0.250 RESID 8 (H): 8.409 0.118 -0.502 0.992 0.171 0.769 RESID 9 (K): -1.122 0.129 0.295 0.057 1.416 -0.155 RESID 10 (E): -0.825 0.023 -1.323 0.265 1.765 0.388 RESID 11 (P): ----- 0.062 -0.080 0.266 0.658 ----- RESID 12 (A): -4.885 -0.317 -0.232 0.982 1.213 -0.812 RESID 13 (T): -5.130 -0.033 0.903 -0.862 -0.896 -0.055 RESID 14 (L): -2.486 -0.100 0.920 0.957 -0.063 0.279 RESID 15 (I): 1.311 -0.102 -0.174 1.779 -0.995 -0.166 RESID 16 (K): -4.936 -0.154 -0.193 1.782 -1.138 -0.355 RESID 17 (A): 1.279 0.015 -0.921 0.500 -0.867 0.716 RESID 18 (I): -1.337 -0.196 -1.626 1.531 -0.770 -0.472 RESID 19 (D): 3.948 -0.127 -0.450 -0.219 -2.943 0.225 RESID 20 (G): -3.689 ----- -1.661 0.234 ----- -0.158 RESID 21 (D): -5.519 0.163 0.347 -1.433 -0.351 -0.295 RESID 22 (T): -1.311 0.147 1.019 -0.790 0.331 0.209 RESID 23 (V): -0.930 -0.229 -0.955 0.601 0.625 -0.333 RESID 24 (K): 4.588 0.007 0.297 0.550 -0.798 0.427 RESID 25 (L): 4.389 0.195 -0.245 0.021 0.188 -0.028 RESID 26 (M): 2.031 -0.031 0.573 -0.661 -1.914 0.557 RESID 27 (Y): -0.601 0.188 -1.120 0.352 2.805 -0.441 RESID 28 (K): 0.077 -0.167 0.845 0.189 -0.556 0.302 RESID 29 (G): -1.099 ----- 0.153 0.526 ----- 0.145 RESID 30 (Q): 0.482 0.139 -0.054 0.172 1.298 -0.017 RESID 31 (P): ----- -0.066 1.482 -0.457 0.195 ----- RESID 32 (M): -0.132 -0.259 0.358 1.207 -0.327 0.181 RESID 33 (T): 2.253 -0.519 -0.715 1.484 -0.488 0.507 RESID 34 (F): 0.272 -0.623 -0.974 0.432 -1.428 0.065 RESID 35 (R): 3.178 -0.522 0.804 -2.572 -1.857 0.290 RESID 38 (L): ----- 0.059 -1.604 0.601 -1.487 ----- RESID 39 (V): -5.661 0.560 0.883 -1.155 1.006 -0.161 RESID 40 (D): -3.467 0.249 -0.934 1.114 0.206 -0.227 RESID 41 (T): 1.814 0.013 ----- -0.023 -0.695 -0.194 RESID 42 (P): ----- -0.167 ----- -0.109 2.487 ----- RESID 50 (G): ----- ----- 5.895 ----- ----- ----- RESID 51 (V): 4.492 -0.448 4.834 4.283 ----- 0.516 RESID 54 (Y): ----- ----- 1.194 ----- ----- ----- RESID 55 (G): 3.152 ----- 2.169 5.582 ----- 1.133 RESID 57 (E): ----- -0.265 3.086 7.135 ----- ----- RESID 58 (A): 1.390 0.241 -0.398 -0.210 0.047 1.363 RESID 59 (S): -2.597 -0.592 0.429 0.998 0.499 -0.306 RESID 60 (A): -1.277 -0.153 -0.509 0.363 0.158 0.901 RESID 61 (F): 1.507 -0.107 0.525 0.027 0.478 -0.864 RESID 62 (T): 4.438 -0.378 -1.254 0.704 -0.019 0.295 RESID 63 (K): -2.075 -0.318 -1.925 0.483 0.794 -0.225 RESID 64 (K): -0.955 -0.045 -0.659 -0.395 -0.561 -0.371 RESID 65 (M): -0.455 -0.283 1.426 1.093 -0.497 -0.042 RESID 66 (V): -6.383 0.174 -1.170 -0.435 -0.801 0.344 RESID 67 (E): 0.975 -0.152 0.304 -0.115 -0.577 0.402 RESID 68 (N): -1.548 -0.067 0.404 -0.460 -0.391 -0.641 RESID 69 (A): -0.124 0.018 1.010 0.155 -1.156 -0.405 RESID 70 (K): 6.120 -0.023 0.484 1.179 -1.608 1.723 RESID 71 (K): 1.014 0.115 -0.634 0.478 3.418 1.298 RESID 72 (I): 1.748 0.330 0.135 -2.059 -1.188 0.604 RESID 73 (E): -2.871 -0.172 -0.670 -0.750 2.284 -0.095 RESID 74 (V): 0.535 -0.250 -0.045 0.053 0.394 0.448 RESID 75 (E): -0.450 -0.056 -0.100 0.762 3.110 -0.035 RESID 76 (F): -1.095 -0.362 -0.459 0.928 -0.129 0.463 RESID 77 (D): -0.209 0.626 1.080 -2.561 -0.334 0.603 RESID 78 (K): -1.475 -0.097 -0.173 0.694 1.000 1.892 RESID 79 (G): 1.179 ----- -0.583 0.094 ----- 0.871 RESID 80 (Q): 6.658 -0.226 1.639 1.226 -0.971 0.172 RESID 81 (R): 2.485 0.040 0.712 0.627 0.326 -0.056 RESID 82 (T): -1.630 0.526 1.231 -0.966 0.426 -0.012 RESID 83 (D): -0.593 0.218 0.881 -1.747 -0.538 -0.246 RESID 85 (Y): 2.536 0.066 0.185 -0.593 -0.468 -0.776 RESID 86 (G): 0.278 ----- 0.944 0.350 ----- 0.057 RESID 87 (R): 2.266 -0.338 1.106 0.707 -2.050 1.310 RESID 88 (G): -0.160 ----- -0.867 0.903 ----- 0.184 RESID 89 (L): -0.313 -0.104 -0.929 -1.099 0.918 -0.537 RESID 90 (A): -5.538 -0.117 0.978 0.339 1.463 -0.622 RESID 91 (Y): 1.411 0.164 -0.487 -0.672 -1.271 -0.059 RESID 92 (I): -1.831 0.099 -1.662 -1.781 -0.781 -0.889 RESID 93 (Y): 0.227 -0.106 -0.783 0.547 0.237 0.225 RESID 94 (A): 0.135 0.376 -0.758 -1.289 1.728 0.013 RESID 95 (D): 3.034 0.111 -0.478 1.009 -0.972 0.731 RESID 96 (G): -0.496 ----- -0.613 0.122 ----- 1.388 RESID 97 (K): -1.488 0.302 0.188 -1.337 0.091 -0.137 RESID 98 (M): 0.049 -0.207 0.983 -0.131 2.495 0.333 RESID 99 (V): -24.073 0.090 -0.614 -0.585 0.739 1.282 RESID 100 (N): -9.071 -0.268 -2.839 0.970 -2.507 1.938 RESID 101 (E): -8.499 -0.447 -1.865 0.563 0.653 -1.773 RESID 102 (A): -0.461 -0.070 -0.203 0.022 -0.442 -0.213 RESID 103 (L): -2.641 -0.186 0.049 -0.091 3.968 -0.405 RESID 104 (V): -2.316 -0.041 0.899 -0.770 0.310 -0.814 RESID 105 (R): 3.115 -0.152 -2.361 -2.060 -1.924 0.663 RESID 106 (Q): -4.273 0.068 -0.012 -0.786 -0.608 -0.734 RESID 107 (G): 0.517 ----- -1.943 0.191 ----- 0.293 RESID 108 (L): -3.820 -0.174 -2.402 -1.073 0.941 -0.710 RESID 109 (A): -5.834 -0.306 -0.976 -0.575 2.902 -0.412 RESID 110 (K): -2.243 0.251 0.316 -0.908 -0.798 -0.176 RESID 111 (V): 1.290 0.109 0.955 0.952 -0.451 0.225 RESID 112 (A): 2.007 -0.426 -2.261 0.860 2.376 -0.527 RESID 114 (V): 0.084 -0.502 -0.803 -0.301 -2.122 -0.339 RESID 115 (Y): 2.712 0.192 0.808 -1.437 -0.281 0.015 RESID 116 (K): 0.081 -0.667 -0.687 0.585 -0.596 0.094 RESID 117 (P): ----- -0.114 -0.528 1.163 0.369 ----- RESID 118 (N): 7.761 0.322 0.396 -1.990 -1.057 0.665 RESID 119 (N): 0.327 0.075 2.350 -1.449 -0.784 -0.222 RESID 120 (T): 6.201 -0.350 0.883 3.183 -2.169 2.142 RESID 121 (H): -4.481 0.403 -0.561 -0.406 -0.795 -0.896 RESID 122 (E): -1.045 -0.354 -1.087 1.151 0.248 -0.283 RESID 123 (Q): -0.478 -0.125 0.275 1.068 -0.391 0.608 RESID 124 (L): 1.042 -0.009 0.771 1.367 0.802 0.641 RESID 125 (L): 0.357 -0.006 -0.075 1.158 -0.155 0.307 RESID 126 (R): -0.880 0.024 1.560 1.837 -0.671 0.683 RESID 127 (K): 3.020 0.160 0.836 0.468 0.035 0.091 RESID 128 (S): 1.872 0.226 -0.675 0.836 -0.274 0.086 RESID 129 (E): 2.119 -0.134 -0.678 0.148 1.219 0.685 RESID 130 (A): -2.535 0.013 1.064 -0.111 -0.300 -0.125 RESID 131 (Q): 0.232 0.061 -1.274 0.068 -0.358 -0.514 RESID 132 (A): 1.013 -0.155 -0.008 0.590 -0.181 0.133 RESID 133 (K): -0.765 -0.099 1.353 0.474 0.177 0.474 RESID 134 (K): 3.596 -0.132 0.539 0.493 0.033 -0.297 RESID 135 (E): -0.745 -0.383 -0.502 0.686 -0.139 0.038 RESID 136 (K): -0.422 -0.467 -1.024 -0.020 -0.731 0.395 RESID 137 (L): -1.793 0.011 0.161 -0.047 1.684 -0.510 RESID 138 (N): -0.065 -0.529 -1.225 0.280 0.355 0.360 RESID 139 (I): 10.744 -0.541 0.651 3.350 -0.181 0.958 RESID 140 (W): 0.018 0.175 0.023 -0.720 -0.422 0.036 RESID 141 (S): -0.897 -0.271 0.347 0.767 2.289 0.387 RESID 142 (E): -5.269 0.293 -0.054 -1.079 0.161 -0.243 RESID 143 (D): -2.376 0.004 -0.014 0.444 0.043 -0.121 RESID 144 (N): -3.981 0.022 1.212 0.756 -0.522 -0.282 RESID 145 (A): 2.433 -0.288 1.365 1.289 0.415 0.350 RESID 146 (D): -3.881 0.036 0.436 -0.427 -0.550 -0.486 RESID 147 (S): -1.395 -0.314 1.500 0.307 0.361 -0.138 RESID 148 (G): 1.086 ----- 0.146 -0.009 ----- 0.200 DATA CS_STAT_INFO N RMS: 3.860 ppm Count: 124 Average Difference: 0.252 +/- 3.867 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 140 Average Difference: 0.058 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 130 Average Difference: -0.059 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 131 Average Difference: -0.245 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 120 Average Difference: -0.070 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 124 Average Difference: -0.126 +/- 0.621 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 113.960 6.340 RESID 2 (T): HA 4.430 4.430 4.464 -0.034 RESID 2 (T): C 174.400 174.400 174.249 0.151 RESID 2 (T): CA 62.100 62.100 62.006 0.094 RESID 2 (T): CB 69.900 69.900 68.759 1.141 RESID 2 (T): H 8.320 8.320 8.357 -0.037 RESID 3 (S): N 118.700 118.700 118.604 0.096 RESID 3 (S): HA 5.000 5.000 4.665 0.335 RESID 3 (S): CA 58.400 58.400 57.309 1.091 RESID 3 (S): CB 68.800 68.800 63.971 4.829 RESID 3 (S): H 8.520 8.520 7.839 0.681 RESID 4 (T): HA 4.380 4.380 4.257 0.123 RESID 4 (T): C 174.400 174.400 174.937 -0.537 RESID 4 (T): CA 62.000 62.000 62.508 -0.508 RESID 4 (T): CB 69.700 69.700 69.647 0.052 RESID 5 (K): N 124.000 124.000 126.290 -2.290 RESID 5 (K): HA 4.370 4.370 4.482 -0.112 RESID 5 (K): C 176.100 176.100 175.864 0.236 RESID 5 (K): CA 56.500 56.500 55.861 0.639 RESID 5 (K): CB 32.900 32.900 33.485 -0.585 RESID 5 (K): H 8.320 8.320 8.471 -0.151 RESID 6 (K): N 122.500 122.500 120.583 1.917 RESID 6 (K): HA 4.400 4.400 4.454 -0.054 RESID 6 (K): C 176.200 176.200 175.692 0.508 RESID 6 (K): CA 55.900 55.900 55.368 0.532 RESID 6 (K): CB 33.600 33.600 33.788 -0.189 RESID 6 (K): H 8.220 8.220 8.303 -0.083 RESID 7 (L): N 122.200 122.200 122.234 -0.034 RESID 7 (L): HA 4.550 4.550 5.067 -0.517 RESID 7 (L): C 176.600 176.600 177.495 -0.895 RESID 7 (L): CA 54.800 54.800 55.126 -0.326 RESID 7 (L): CB 41.500 41.500 42.579 -1.079 RESID 7 (L): H 8.340 8.340 8.644 -0.304 RESID 8 (H): N 119.200 119.200 118.722 0.478 RESID 8 (H): HA 4.990 4.990 4.931 0.059 RESID 8 (H): C 173.700 173.700 174.138 -0.438 RESID 8 (H): CA 55.300 55.300 54.411 0.888 RESID 8 (H): CB 32.200 32.200 32.666 -0.466 RESID 8 (H): H 8.860 8.860 8.574 0.286 RESID 9 (K): N 124.000 124.000 124.908 -0.908 RESID 9 (K): HA 4.840 4.840 4.763 0.077 RESID 9 (K): C 176.400 176.400 176.238 0.162 RESID 9 (K): CA 55.700 55.700 55.348 0.352 RESID 9 (K): CB 34.700 34.700 33.387 1.313 RESID 9 (K): H 8.480 8.480 8.665 -0.185 RESID 10 (E): N 123.100 123.100 124.265 -1.165 RESID 10 (E): HA 5.060 5.060 5.016 0.044 RESID 10 (E): C 173.200 173.200 174.618 -1.418 RESID 10 (E): CA 53.400 53.400 52.789 0.611 RESID 10 (E): CB 33.000 33.000 31.570 1.430 RESID 10 (E): H 9.390 9.390 8.756 0.634 RESID 11 (P): HA 4.900 4.900 4.825 0.075 RESID 11 (P): C 175.400 175.400 175.618 -0.218 RESID 11 (P): CA 63.100 63.100 62.970 0.130 RESID 11 (P): CB 33.000 33.000 32.200 0.800 RESID 12 (A): N 119.700 119.700 125.006 -5.306 RESID 12 (A): HA 4.990 4.990 5.192 -0.202 RESID 12 (A): C 175.400 175.400 175.647 -0.247 RESID 12 (A): CA 51.600 51.600 50.546 1.054 RESID 12 (A): CB 24.600 24.600 23.289 1.311 RESID 12 (A): H 8.070 8.070 8.976 -0.906 RESID 13 (T): N 109.100 109.100 115.335 -6.235 RESID 13 (T): HA 4.700 4.700 4.667 0.033 RESID 13 (T): C 174.000 174.000 173.135 0.865 RESID 13 (T): CA 60.700 60.700 61.272 -0.572 RESID 13 (T): CB 71.600 71.600 71.723 -0.123 RESID 13 (T): H 8.090 8.090 7.964 0.126 RESID 14 (L): N 125.200 125.200 127.568 -2.368 RESID 14 (L): HA 4.140 4.140 4.219 -0.079 RESID 14 (L): C 176.700 176.700 175.571 1.129 RESID 14 (L): CA 56.800 56.800 55.760 1.040 RESID 14 (L): CB 42.900 42.900 42.863 0.037 RESID 14 (L): H 9.150 9.150 8.710 0.440 RESID 15 (I): N 125.200 125.200 124.907 0.293 RESID 15 (I): HA 4.220 4.220 4.281 -0.061 RESID 15 (I): C 175.900 175.900 176.167 -0.267 RESID 15 (I): CA 64.300 64.300 62.894 1.406 RESID 15 (I): CB 38.700 38.700 39.383 -0.683 RESID 15 (I): H 8.460 8.460 8.645 -0.185 RESID 16 (K): N 114.100 114.100 118.189 -4.089 RESID 16 (K): HA 4.460 4.460 4.560 -0.100 RESID 16 (K): C 174.000 174.000 174.093 -0.093 RESID 16 (K): CA 56.600 56.600 54.864 1.736 RESID 16 (K): CB 35.300 35.300 36.769 -1.469 RESID 16 (K): H 8.050 8.050 8.332 -0.282 RESID 17 (A): N 129.100 129.100 127.271 1.829 RESID 17 (A): HA 4.480 4.480 4.403 0.077 RESID 17 (A): C 175.700 175.700 177.061 -1.361 RESID 17 (A): CA 52.300 52.300 51.889 0.411 RESID 17 (A): CB 18.200 18.200 18.649 -0.449 RESID 17 (A): H 9.470 9.470 8.651 0.819 RESID 18 (I): N 123.500 123.500 124.013 -0.513 RESID 18 (I): HA 4.110 4.110 3.917 0.193 RESID 18 (I): C 175.100 175.100 176.440 -1.340 RESID 18 (I): CA 63.200 63.200 62.530 0.670 RESID 18 (I): CB 37.800 37.800 38.089 -0.289 RESID 18 (I): H 8.070 8.070 8.156 -0.086 RESID 19 (D): N 120.500 120.500 115.262 5.238 RESID 19 (D): HA 4.730 4.730 4.846 -0.116 RESID 19 (D): C 176.800 176.800 177.716 -0.916 RESID 19 (D): CA 53.400 53.400 53.650 -0.250 RESID 19 (D): CB 40.100 40.100 43.230 -3.130 RESID 19 (D): H 8.290 8.290 7.933 0.357 RESID 20 (G): N 103.500 103.500 107.856 -4.356 RESID 20 (G): C 173.300 173.300 174.418 -1.118 RESID 20 (G): CA 47.700 47.700 47.493 0.207 RESID 20 (G): H 8.460 8.460 8.698 -0.238 RESID 21 (D): N 111.200 111.200 120.729 -9.529 RESID 21 (D): HA 4.850 4.850 4.908 -0.058 RESID 21 (D): C 175.300 175.300 174.468 0.832 RESID 21 (D): CA 52.100 52.100 52.646 -0.546 RESID 21 (D): CB 40.600 40.600 40.423 0.177 RESID 21 (D): H 7.640 7.640 8.263 -0.623 RESID 22 (T): N 113.200 113.200 115.638 -2.438 RESID 22 (T): HA 5.700 5.700 5.665 0.035 RESID 22 (T): C 174.000 174.000 173.088 0.912 RESID 22 (T): CA 61.000 61.000 61.484 -0.484 RESID 22 (T): CB 71.800 71.800 71.419 0.381 RESID 22 (T): H 7.610 7.610 7.329 0.281 RESID 23 (V): N 118.000 118.000 119.203 -1.203 RESID 23 (V): HA 4.620 4.620 4.977 -0.357 RESID 23 (V): C 172.100 172.100 173.157 -1.057 RESID 23 (V): CA 60.100 60.100 59.353 0.747 RESID 23 (V): CB 36.200 36.200 35.571 0.629 RESID 23 (V): H 8.910 8.910 8.497 0.413 RESID 24 (K): N 127.000 127.000 124.574 2.426 RESID 24 (K): HA 5.440 5.440 5.388 0.052 RESID 24 (K): C 175.200 175.200 175.171 0.029 RESID 24 (K): CA 55.600 55.600 54.825 0.775 RESID 24 (K): CB 34.400 34.400 34.493 -0.093 RESID 24 (K): H 9.470 9.470 9.067 0.403 RESID 25 (L): N 127.000 127.000 122.790 4.210 RESID 25 (L): HA 5.210 5.210 5.024 0.186 RESID 25 (L): C 174.500 174.500 174.936 -0.436 RESID 25 (L): CA 53.100 53.100 52.795 0.305 RESID 25 (L): CB 45.500 45.500 45.025 0.475 RESID 25 (L): H 9.380 9.380 8.953 0.427 RESID 26 (M): N 122.000 122.000 120.190 1.810 RESID 26 (M): HA 4.880 4.880 4.933 -0.053 RESID 26 (M): C 175.100 175.100 174.610 0.490 RESID 26 (M): CA 54.700 54.700 55.255 -0.555 RESID 26 (M): CB 31.400 31.400 33.151 -1.752 RESID 26 (M): H 9.530 9.530 8.939 0.591 RESID 27 (Y): N 129.600 129.600 129.982 -0.382 RESID 27 (Y): HA 5.050 5.050 4.854 0.197 RESID 27 (Y): C 173.900 173.900 175.043 -1.143 RESID 27 (Y): CA 57.000 57.000 56.484 0.516 RESID 27 (Y): CB 41.700 41.700 39.327 2.373 RESID 27 (Y): H 9.040 9.040 9.393 -0.353 RESID 28 (K): N 127.600 127.600 128.329 -0.729 RESID 28 (K): HA 3.590 3.590 3.782 -0.192 RESID 28 (K): C 176.900 176.900 175.932 0.968 RESID 28 (K): CA 57.100 57.100 57.074 0.026 RESID 28 (K): CB 29.700 29.700 30.361 -0.661 RESID 28 (K): H 9.310 9.310 9.195 0.115 RESID 29 (G): N 102.400 102.400 102.450 -0.050 RESID 29 (G): C 173.600 173.600 174.337 -0.737 RESID 29 (G): CA 45.600 45.600 44.896 0.704 RESID 29 (G): H 8.450 8.450 8.535 -0.085 RESID 30 (Q): N 119.300 119.300 120.008 -0.708 RESID 30 (Q): HA 5.030 5.030 4.905 0.125 RESID 30 (Q): C 173.200 173.200 173.425 -0.225 RESID 30 (Q): CA 52.200 52.200 52.056 0.144 RESID 30 (Q): CB 31.200 31.200 29.457 1.743 RESID 30 (Q): H 7.820 7.820 7.769 0.051 RESID 31 (P): HA 4.880 4.880 4.728 0.152 RESID 31 (P): C 177.400 177.400 175.928 1.472 RESID 31 (P): CA 62.600 62.600 63.216 -0.616 RESID 31 (P): CB 31.900 31.900 31.721 0.179 RESID 32 (M): N 125.700 125.700 125.942 -0.242 RESID 32 (M): HA 4.670 4.670 4.885 -0.215 RESID 32 (M): C 174.600 174.600 174.139 0.461 RESID 32 (M): CA 55.800 55.800 54.801 0.999 RESID 32 (M): CB 37.200 37.200 37.523 -0.323 RESID 32 (M): H 9.570 9.570 9.336 0.234 RESID 33 (T): N 123.600 123.600 121.663 1.937 RESID 33 (T): HA 4.510 4.510 5.080 -0.570 RESID 33 (T): C 173.100 173.100 174.152 -1.052 RESID 33 (T): CA 64.300 64.300 62.247 2.053 RESID 33 (T): CB 68.800 68.800 69.464 -0.664 RESID 33 (T): H 8.990 8.990 8.827 0.163 RESID 34 (F): N 126.100 126.100 127.186 -1.086 RESID 34 (F): HA 4.890 4.890 5.014 -0.124 RESID 34 (F): C 173.400 173.400 173.966 -0.566 RESID 34 (F): CA 57.300 57.300 56.880 0.420 RESID 34 (F): CB 41.900 41.900 40.505 1.395 RESID 34 (F): H 9.610 9.610 9.492 0.118 RESID 35 (R): N 124.200 124.200 124.412 -0.212 RESID 35 (R): HA 5.080 5.080 5.598 -0.518 RESID 35 (R): C 174.600 174.600 175.179 -0.579 RESID 35 (R): CA 52.100 52.100 54.582 -2.482 RESID 35 (R): CB 33.600 33.600 34.308 -0.708 RESID 35 (R): H 9.640 9.640 8.029 1.611 RESID 38 (L): HA 4.330 4.330 4.588 -0.258 RESID 38 (L): C 175.200 175.200 175.812 -0.612 RESID 38 (L): CA 56.600 56.600 53.975 2.625 RESID 38 (L): CB 40.100 40.100 42.243 -2.143 RESID 39 (V): N 104.500 104.500 112.665 -8.165 RESID 39 (V): HA 5.580 5.580 4.797 0.783 RESID 39 (V): C 175.600 175.600 174.278 1.322 RESID 39 (V): CA 57.800 57.800 58.787 -0.987 RESID 39 (V): CB 36.400 36.400 35.399 1.001 RESID 39 (V): H 6.920 6.920 7.101 -0.181 RESID 40 (D): N 121.500 121.500 123.483 -1.983 RESID 40 (D): HA 5.260 5.260 4.512 0.748 RESID 40 (D): C 174.600 174.600 174.994 -0.394 RESID 40 (D): CA 54.100 54.100 52.587 1.514 RESID 40 (D): CB 44.100 44.100 42.232 1.868 RESID 40 (D): H 8.880 8.880 8.906 -0.026 RESID 41 (T): N 118.700 118.700 117.213 1.487 RESID 41 (T): HA 5.020 5.020 4.817 0.203 RESID 41 (T): CA 58.300 58.300 58.761 -0.461 RESID 41 (T): CB 68.900 68.900 69.442 -0.542 RESID 41 (T): H 8.520 8.520 8.143 0.377 RESID 42 (P): HA 4.440 4.440 4.766 -0.326 RESID 42 (P): CA 62.200 62.200 62.674 -0.474 RESID 42 (P): CB 32.300 32.300 31.566 0.734 RESID 50 (G): C 179.800 179.800 175.163 4.637 RESID 51 (V): N 119.200 119.200 117.254 1.946 RESID 51 (V): HA 4.160 4.160 4.021 0.139 RESID 51 (V): C 178.600 178.600 175.693 2.907 RESID 51 (V): CA 63.500 63.500 63.179 0.321 RESID 51 (V): H 7.820 7.820 7.903 -0.083 RESID 54 (Y): C 176.300 176.300 175.904 0.396 RESID 55 (G): N 108.900 108.900 116.327 -7.427 RESID 55 (G): C 174.300 174.300 172.622 1.678 RESID 55 (G): CA 48.400 48.400 42.258 6.142 RESID 55 (G): H 8.810 8.810 7.987 0.823 RESID 57 (E): HA 4.010 4.010 4.072 -0.062 RESID 57 (E): C 179.500 179.500 177.358 2.142 RESID 57 (E): CA 61.700 61.700 58.505 3.195 RESID 58 (A): N 125.000 125.000 121.699 3.301 RESID 58 (A): HA 4.170 4.170 4.054 0.116 RESID 58 (A): C 178.700 178.700 179.532 -0.832 RESID 58 (A): CA 55.800 55.800 55.364 0.436 RESID 58 (A): CB 18.200 18.200 17.971 0.229 RESID 58 (A): H 8.940 8.940 7.585 1.355 RESID 59 (S): N 111.900 111.900 114.390 -2.490 RESID 59 (S): HA 3.740 3.740 4.329 -0.589 RESID 59 (S): C 177.100 177.100 176.416 0.684 RESID 59 (S): CA 62.000 62.000 60.744 1.256 RESID 59 (S): CB 62.900 62.900 62.989 -0.089 RESID 59 (S): H 8.340 8.340 7.987 0.353 RESID 60 (A): N 122.900 122.900 124.556 -1.656 RESID 60 (A): HA 4.070 4.070 4.207 -0.137 RESID 60 (A): C 179.100 179.100 178.726 0.374 RESID 60 (A): CA 55.100 55.100 54.345 0.755 RESID 60 (A): CB 18.200 18.200 18.466 -0.266 RESID 60 (A): H 8.440 8.440 7.510 0.930 RESID 61 (F): N 121.700 121.700 120.100 1.600 RESID 61 (F): HA 4.050 4.050 4.228 -0.178 RESID 61 (F): C 178.100 178.100 177.211 0.889 RESID 61 (F): CA 61.800 61.800 60.879 0.921 RESID 61 (F): CB 39.800 39.800 39.240 0.560 RESID 61 (F): H 8.190 8.190 8.761 -0.571 RESID 62 (T): N 120.200 120.200 115.488 4.712 RESID 62 (T): HA 3.560 3.560 3.685 -0.125 RESID 62 (T): C 175.300 175.300 176.386 -1.086 RESID 62 (T): CA 67.600 67.600 66.982 0.618 RESID 62 (T): CB 68.400 68.400 68.183 0.217 RESID 62 (T): H 8.540 8.540 8.741 -0.201 RESID 63 (K): N 120.000 120.000 121.969 -1.969 RESID 63 (K): HA 3.560 3.560 3.878 -0.318 RESID 63 (K): C 176.800 176.800 178.580 -1.780 RESID 63 (K): CA 60.400 60.400 59.773 0.627 RESID 63 (K): CB 33.300 33.300 32.335 0.965 RESID 63 (K): H 7.910 7.910 7.452 0.458 RESID 64 (K): N 117.200 117.200 118.613 -1.413 RESID 64 (K): HA 3.940 3.940 3.948 -0.008 RESID 64 (K): C 178.700 178.700 179.455 -0.755 RESID 64 (K): CA 59.200 59.200 59.296 -0.096 RESID 64 (K): CB 31.900 31.900 32.225 -0.325 RESID 64 (K): H 8.000 8.000 8.096 -0.096 RESID 65 (M): N 116.200 116.200 117.264 -1.064 RESID 65 (M): HA 3.890 3.890 4.061 -0.171 RESID 65 (M): C 179.200 179.200 178.482 0.718 RESID 65 (M): CA 59.800 59.800 57.469 2.331 RESID 65 (M): CB 32.200 32.200 31.569 0.631 RESID 65 (M): H 7.680 7.680 7.627 0.053 RESID 66 (V): N 107.700 107.700 113.872 -6.172 RESID 66 (V): HA 4.150 4.150 3.803 0.347 RESID 66 (V): C 177.500 177.500 177.314 0.186 RESID 66 (V): CA 64.300 64.300 65.140 -0.840 RESID 66 (V): CB 31.100 31.100 30.996 0.104 RESID 66 (V): H 8.220 8.220 8.091 0.129 RESID 67 (E): N 121.000 121.000 117.917 3.083 RESID 67 (E): HA 3.960 3.960 4.106 -0.146 RESID 67 (E): C 178.000 178.000 177.586 0.414 RESID 67 (E): CA 59.200 59.200 58.449 0.751 RESID 67 (E): CB 29.100 29.100 29.755 -0.655 RESID 67 (E): H 8.750 8.750 8.358 0.392 RESID 68 (N): N 113.400 113.400 115.808 -2.408 RESID 68 (N): HA 4.660 4.660 4.651 0.009 RESID 68 (N): C 174.600 174.600 175.129 -0.529 RESID 68 (N): CA 53.400 53.400 54.040 -0.640 RESID 68 (N): CB 38.900 38.900 39.303 -0.403 RESID 68 (N): H 7.400 7.400 7.705 -0.305 RESID 69 (A): N 121.100 121.100 123.442 -2.342 RESID 69 (A): HA 4.490 4.490 4.116 0.374 RESID 69 (A): C 177.800 177.800 177.369 0.431 RESID 69 (A): CA 51.400 51.400 52.880 -1.480 RESID 69 (A): CB 19.200 19.200 18.982 0.218 RESID 69 (A): H 6.680 6.680 7.377 -0.697 RESID 70 (K): N 125.700 125.700 122.650 3.050 RESID 70 (K): HA 4.370 4.370 4.123 0.247 RESID 70 (K): C 177.800 177.800 176.822 0.978 RESID 70 (K): CA 57.800 57.800 57.578 0.222 RESID 70 (K): CB 32.000 32.000 32.859 -0.859 RESID 70 (K): H 10.130 10.130 8.563 1.567 RESID 71 (K): N 121.300 121.300 114.627 6.673 RESID 71 (K): HA 4.660 4.660 4.572 0.088 RESID 71 (K): C 174.600 174.600 174.492 0.108 RESID 71 (K): CA 55.500 55.500 54.577 0.923 RESID 71 (K): CB 35.400 35.400 34.887 0.513 RESID 71 (K): H 8.920 8.920 7.542 1.378 RESID 72 (I): N 128.900 128.900 124.910 3.990 RESID 72 (I): HA 5.240 5.240 4.792 0.448 RESID 72 (I): C 175.300 175.300 175.090 0.210 RESID 72 (I): CA 58.700 58.700 60.591 -1.891 RESID 72 (I): CB 38.100 38.100 39.454 -1.354 RESID 72 (I): H 8.960 8.960 8.251 0.709 RESID 73 (E): N 123.100 123.100 126.275 -3.175 RESID 73 (E): HA 5.240 5.240 5.345 -0.105 RESID 73 (E): C 174.900 174.900 175.498 -0.598 RESID 73 (E): CA 53.600 53.600 54.408 -0.808 RESID 73 (E): CB 36.200 36.200 33.555 2.645 RESID 73 (E): H 8.810 8.810 9.231 -0.421 RESID 74 (V): N 117.300 117.300 117.931 -0.631 RESID 74 (V): HA 4.550 4.550 4.792 -0.242 RESID 74 (V): C 174.000 174.000 174.236 -0.236 RESID 74 (V): CA 59.500 59.500 59.455 0.046 RESID 74 (V): CB 34.200 34.200 33.449 0.751 RESID 74 (V): H 9.510 9.510 8.950 0.560 RESID 75 (E): N 126.900 126.900 127.605 -0.705 RESID 75 (E): HA 5.160 5.160 5.175 -0.015 RESID 75 (E): C 175.600 175.600 175.674 -0.074 RESID 75 (E): CA 54.500 54.500 53.680 0.820 RESID 75 (E): CB 35.900 35.900 32.508 3.392 RESID 75 (E): H 8.860 8.860 9.052 -0.192 RESID 76 (F): N 126.400 126.400 127.129 -0.729 RESID 76 (F): HA 4.740 4.740 4.828 -0.088 RESID 76 (F): C 175.600 175.600 175.916 -0.316 RESID 76 (F): CA 59.500 59.500 58.778 0.722 RESID 76 (F): CB 39.700 39.700 39.799 -0.099 RESID 76 (F): H 8.770 8.770 8.294 0.476 RESID 77 (D): N 123.000 123.000 122.868 0.132 RESID 77 (D): HA 5.310 5.310 4.982 0.328 RESID 77 (D): C 177.600 177.600 176.956 0.644 RESID 77 (D): CA 51.800 51.800 53.947 -2.147 RESID 77 (D): CB 42.900 42.900 43.689 -0.789 RESID 77 (D): H 9.310 9.310 8.816 0.494 RESID 78 (K): N 119.100 119.100 118.199 0.901 RESID 78 (K): HA 4.240 4.240 4.527 -0.287 RESID 78 (K): C 177.100 177.100 177.186 -0.086 RESID 78 (K): CA 57.700 57.700 57.746 -0.046 RESID 78 (K): CB 33.400 33.400 32.620 0.780 RESID 78 (K): H 10.360 10.360 8.644 1.716 RESID 79 (G): N 111.100 111.100 108.219 2.881 RESID 79 (G): C 173.600 173.600 174.018 -0.418 RESID 79 (G): CA 44.500 44.500 44.251 0.249 RESID 79 (G): H 8.680 8.680 7.850 0.830 RESID 80 (Q): N 124.800 124.800 120.935 3.865 RESID 80 (Q): HA 4.140 4.140 4.488 -0.348 RESID 80 (Q): C 176.900 176.900 175.948 0.952 RESID 80 (Q): CA 57.200 57.200 55.767 1.433 RESID 80 (Q): CB 29.200 29.200 30.338 -1.138 RESID 80 (Q): H 8.800 8.800 8.972 -0.172 RESID 81 (R): N 120.700 120.700 122.247 -1.547 RESID 81 (R): HA 4.620 4.620 4.192 0.428 RESID 81 (R): C 176.200 176.200 175.386 0.814 RESID 81 (R): CA 57.500 57.500 58.627 -1.127 RESID 81 (R): CB 32.000 32.000 31.117 0.883 RESID 81 (R): H 8.640 8.640 8.689 -0.049 RESID 82 (T): N 107.900 107.900 107.655 0.245 RESID 82 (T): HA 5.540 5.540 4.868 0.672 RESID 82 (T): C 174.600 174.600 173.715 0.885 RESID 82 (T): CA 58.400 58.400 60.075 -1.675 RESID 82 (T): CB 72.500 72.500 71.510 0.991 RESID 82 (T): H 7.300 7.300 7.390 -0.090 RESID 83 (D): N 121.300 121.300 122.694 -1.394 RESID 83 (D): HA 4.660 4.660 4.667 -0.007 RESID 83 (D): C 179.000 179.000 177.679 1.321 RESID 83 (D): CA 51.700 51.700 53.209 -1.509 RESID 83 (D): CB 42.100 42.100 43.086 -0.986 RESID 83 (D): H 8.590 8.590 8.824 -0.234 RESID 85 (Y): N 119.300 119.300 117.412 1.888 RESID 85 (Y): HA 4.600 4.600 4.411 0.189 RESID 85 (Y): C 176.100 176.100 175.775 0.325 RESID 85 (Y): CA 57.100 57.100 58.175 -1.075 RESID 85 (Y): CB 37.900 37.900 38.495 -0.595 RESID 85 (Y): H 7.650 7.650 8.480 -0.830 RESID 86 (G): N 108.500 108.500 106.354 2.146 RESID 86 (G): C 174.400 174.400 174.168 0.232 RESID 86 (G): CA 45.400 45.400 44.954 0.446 RESID 86 (G): H 8.120 8.120 7.851 0.269 RESID 87 (R): N 121.600 121.600 120.489 1.111 RESID 87 (R): HA 4.430 4.430 4.831 -0.401 RESID 87 (R): C 177.000 177.000 176.888 0.112 RESID 87 (R): CA 55.300 55.300 53.752 1.548 RESID 87 (R): CB 30.000 30.000 29.720 0.280 RESID 87 (R): H 8.600 8.600 7.632 0.968 RESID 88 (G): N 108.000 108.000 110.471 -2.471 RESID 88 (G): C 171.800 171.800 172.710 -0.910 RESID 88 (G): CA 44.800 44.800 44.217 0.583 RESID 88 (G): H 8.780 8.780 8.363 0.417 RESID 89 (L): N 125.100 125.100 125.713 -0.613 RESID 89 (L): HA 5.190 5.190 4.536 0.654 RESID 89 (L): C 174.800 174.800 174.878 -0.078 RESID 89 (L): CA 52.800 52.800 53.862 -1.062 RESID 89 (L): CB 42.900 42.900 41.067 1.833 RESID 89 (L): H 8.220 8.220 8.454 -0.234 RESID 90 (A): N 119.900 119.900 123.946 -4.046 RESID 90 (A): HA 4.790 4.790 4.659 0.131 RESID 90 (A): C 177.000 177.000 175.721 1.279 RESID 90 (A): CA 50.800 50.800 50.505 0.295 RESID 90 (A): CB 23.700 23.700 22.215 1.485 RESID 90 (A): H 7.400 7.400 7.779 -0.379 RESID 91 (Y): N 122.400 122.400 119.411 2.989 RESID 91 (Y): HA 4.650 4.650 4.529 0.121 RESID 91 (Y): C 174.600 174.600 175.739 -1.139 RESID 91 (Y): CA 57.200 57.200 58.093 -0.893 RESID 91 (Y): CB 37.600 37.600 38.700 -1.099 RESID 91 (Y): H 9.000 9.000 8.798 0.202 RESID 92 (I): N 122.200 122.200 124.918 -2.718 RESID 92 (I): HA 4.950 4.950 4.508 0.442 RESID 92 (I): C 173.700 173.700 175.199 -1.499 RESID 92 (I): CA 58.700 58.700 60.698 -1.998 RESID 92 (I): CB 38.900 38.900 38.778 0.122 RESID 92 (I): H 7.830 7.830 9.231 -1.401 RESID 93 (Y): N 126.200 126.200 127.703 -1.503 RESID 93 (Y): HA 5.080 5.080 5.011 0.069 RESID 93 (Y): C 173.900 173.900 174.612 -0.712 RESID 93 (Y): CA 56.500 56.500 56.075 0.425 RESID 93 (Y): CB 41.500 41.500 40.503 0.997 RESID 93 (Y): H 9.540 9.540 9.453 0.087 RESID 94 (A): N 125.700 125.700 126.078 -0.378 RESID 94 (A): HA 4.960 4.960 4.476 0.484 RESID 94 (A): C 175.700 175.700 176.972 -1.272 RESID 94 (A): CA 49.700 49.700 50.347 -0.647 RESID 94 (A): CB 20.900 20.900 19.295 1.605 RESID 94 (A): H 9.230 9.230 9.178 0.052 RESID 95 (D): N 127.600 127.600 126.771 0.829 RESID 95 (D): HA 4.430 4.430 4.285 0.145 RESID 95 (D): C 176.100 176.100 176.549 -0.449 RESID 95 (D): CA 56.500 56.500 55.418 1.082 RESID 95 (D): CB 39.500 39.500 39.984 -0.484 RESID 95 (D): H 9.720 9.720 9.105 0.615 RESID 96 (G): N 103.000 103.000 105.800 -2.800 RESID 96 (G): C 173.800 173.800 174.202 -0.402 RESID 96 (G): CA 45.400 45.400 45.612 -0.212 RESID 96 (G): H 9.420 9.420 8.716 0.704 RESID 97 (K): N 121.400 121.400 122.500 -1.100 RESID 97 (K): HA 4.670 4.670 4.640 0.030 RESID 97 (K): C 176.000 176.000 175.427 0.573 RESID 97 (K): CA 54.200 54.200 54.707 -0.507 RESID 97 (K): CB 33.100 33.100 33.356 -0.256 RESID 97 (K): H 7.870 7.870 7.822 0.048 RESID 98 (M): N 127.000 127.000 127.175 -0.175 RESID 98 (M): HA 3.780 3.780 3.867 -0.087 RESID 98 (M): C 177.700 177.700 176.794 0.906 RESID 98 (M): CA 56.100 56.100 56.230 -0.130 RESID 98 (M): CB 34.700 34.700 31.987 2.713 RESID 98 (M): H 9.280 9.280 9.108 0.172 RESID 99 (V): N 103.700 103.700 127.591 -23.891 RESID 99 (V): HA 3.730 3.730 3.371 0.359 RESID 99 (V): C 177.200 177.200 177.125 0.075 RESID 99 (V): CA 66.100 66.100 66.529 -0.429 RESID 99 (V): CB 32.400 32.400 31.402 0.998 RESID 99 (V): H 10.190 10.190 9.102 1.088 RESID 100 (N): N 108.600 108.600 117.959 -9.359 RESID 100 (N): HA 4.080 4.080 4.276 -0.196 RESID 100 (N): C 174.200 174.200 177.182 -2.982 RESID 100 (N): CA 57.200 57.200 57.293 -0.093 RESID 100 (N): CB 34.700 34.700 37.711 -3.011 RESID 100 (N): H 9.670 9.670 7.729 1.941 RESID 101 (E): N 112.800 112.800 120.612 -7.812 RESID 101 (E): HA 3.660 3.660 3.978 -0.318 RESID 101 (E): C 176.100 176.100 177.897 -1.797 RESID 101 (E): CA 59.800 59.800 59.622 0.178 RESID 101 (E): CB 30.200 30.200 29.341 0.859 RESID 101 (E): H 6.150 6.150 8.156 -2.006 RESID 102 (A): N 122.600 122.600 123.004 -0.404 RESID 102 (A): HA 4.070 4.070 4.086 -0.016 RESID 102 (A): C 179.800 179.800 180.036 -0.236 RESID 102 (A): CA 55.300 55.300 55.419 -0.119 RESID 102 (A): CB 17.900 17.900 18.435 -0.535 RESID 102 (A): H 7.810 7.810 7.851 -0.041 RESID 103 (L): N 116.100 116.100 118.995 -2.895 RESID 103 (L): HA 3.280 3.280 4.051 -0.771 RESID 103 (L): C 178.900 178.900 179.150 -0.250 RESID 103 (L): CA 57.800 57.800 58.111 -0.311 RESID 103 (L): CB 45.500 45.500 41.555 3.945 RESID 103 (L): H 8.070 8.070 8.570 -0.500 RESID 104 (V): N 116.600 116.600 119.092 -2.492 RESID 104 (V): HA 3.870 3.870 4.011 -0.141 RESID 104 (V): C 180.300 180.300 179.365 0.935 RESID 104 (V): CA 65.000 65.000 66.241 -1.241 RESID 104 (V): CB 32.000 32.000 31.471 0.529 RESID 104 (V): H 6.890 6.890 7.805 -0.915 RESID 105 (R): N 122.400 122.400 120.413 1.987 RESID 105 (R): HA 4.130 4.130 4.212 -0.082 RESID 105 (R): C 176.000 176.000 177.892 -1.892 RESID 105 (R): CA 57.000 57.000 59.180 -2.180 RESID 105 (R): CB 28.300 28.300 30.332 -2.032 RESID 105 (R): H 9.140 9.140 8.453 0.687 RESID 106 (Q): N 112.000 112.000 115.566 -3.566 RESID 106 (Q): HA 4.320 4.320 4.249 0.071 RESID 106 (Q): C 175.600 175.600 175.582 0.018 RESID 106 (Q): CA 53.800 53.800 54.683 -0.883 RESID 106 (Q): CB 28.300 28.300 28.792 -0.492 RESID 106 (Q): H 7.120 7.120 8.084 -0.964 RESID 107 (G): N 107.100 107.100 106.571 0.529 RESID 107 (G): C 172.400 172.400 174.230 -1.830 RESID 107 (G): CA 46.300 46.300 46.166 0.134 RESID 107 (G): H 8.080 8.080 7.858 0.222 RESID 108 (L): N 115.100 115.100 116.916 -1.816 RESID 108 (L): HA 4.300 4.300 4.548 -0.248 RESID 108 (L): C 172.500 172.500 174.959 -2.459 RESID 108 (L): CA 53.300 53.300 53.940 -0.640 RESID 108 (L): CB 43.500 43.500 43.046 0.454 RESID 108 (L): H 7.810 7.810 8.455 -0.645 RESID 109 (A): N 112.900 112.900 118.879 -5.979 RESID 109 (A): HA 4.500 4.500 4.911 -0.411 RESID 109 (A): C 174.800 174.800 175.610 -0.810 RESID 109 (A): CA 49.900 49.900 51.192 -1.292 RESID 109 (A): CB 24.900 24.900 22.059 2.841 RESID 109 (A): H 6.950 6.950 7.359 -0.409 RESID 110 (K): N 117.700 117.700 119.160 -1.460 RESID 110 (K): HA 5.120 5.120 4.899 0.221 RESID 110 (K): C 175.800 175.800 175.273 0.527 RESID 110 (K): CA 53.800 53.800 54.547 -0.747 RESID 110 (K): CB 35.300 35.300 36.277 -0.977 RESID 110 (K): H 7.890 7.890 8.630 -0.740 RESID 111 (V): N 123.100 123.100 121.362 1.738 RESID 111 (V): HA 4.630 4.630 4.190 0.440 RESID 111 (V): C 176.500 176.500 174.518 1.982 RESID 111 (V): CA 63.100 63.100 61.789 1.311 RESID 111 (V): CB 30.600 30.600 32.642 -2.042 RESID 111 (V): H 9.180 9.180 9.235 -0.055 RESID 112 (A): N 131.500 131.500 129.881 1.619 RESID 112 (A): HA 4.150 4.150 4.286 -0.136 RESID 112 (A): C 173.300 173.300 176.132 -2.832 RESID 112 (A): CA 51.300 51.300 50.130 1.170 RESID 112 (A): CB 23.900 23.900 21.323 2.577 RESID 112 (A): H 8.000 8.000 8.622 -0.622 RESID 114 (V): N 123.100 123.100 125.227 -2.127 RESID 114 (V): HA 3.550 3.550 3.968 -0.418 RESID 114 (V): C 174.600 174.600 175.768 -1.168 RESID 114 (V): CA 62.000 62.000 63.266 -1.266 RESID 114 (V): CB 30.300 30.300 31.732 -1.432 RESID 114 (V): H 7.480 7.480 8.216 -0.736 RESID 115 (Y): N 130.100 130.100 130.820 -0.720 RESID 115 (Y): HA 4.940 4.940 4.712 0.228 RESID 115 (Y): C 175.700 175.700 174.230 1.470 RESID 115 (Y): CA 54.900 54.900 56.401 -1.501 RESID 115 (Y): CB 38.200 38.200 38.755 -0.555 RESID 115 (Y): H 8.970 8.970 8.962 0.008 RESID 116 (K): N 125.400 125.400 127.280 -1.880 RESID 116 (K): HA 3.940 3.940 4.408 -0.468 RESID 116 (K): C 175.100 175.100 175.416 -0.316 RESID 116 (K): CA 56.400 56.400 55.480 0.920 RESID 116 (K): CB 31.600 31.600 31.979 -0.379 RESID 116 (K): H 8.770 8.770 8.386 0.384 RESID 117 (P): HA 4.620 4.620 4.586 0.034 RESID 117 (P): C 175.600 175.600 175.892 -0.292 RESID 117 (P): CA 64.100 64.100 62.971 1.129 RESID 117 (P): CB 32.600 32.600 31.996 0.604 RESID 118 (N): N 128.800 128.800 121.083 7.717 RESID 118 (N): HA 5.310 5.310 5.004 0.306 RESID 118 (N): C 174.500 174.500 174.213 0.287 RESID 118 (N): CA 51.600 51.600 53.106 -1.506 RESID 118 (N): CB 36.200 36.200 37.499 -1.300 RESID 118 (N): H 8.710 8.710 7.930 0.780 RESID 119 (N): N 117.600 117.600 118.176 -0.576 RESID 119 (N): HA 5.020 5.020 4.989 0.031 RESID 119 (N): C 177.500 177.500 175.697 1.803 RESID 119 (N): CA 51.900 51.900 53.025 -1.125 RESID 119 (N): CB 39.100 39.100 39.161 -0.061 RESID 119 (N): H 8.120 8.120 8.257 -0.137 RESID 120 (T): N 124.400 124.400 118.919 5.481 RESID 120 (T): HA 3.850 3.850 4.212 -0.362 RESID 120 (T): C 176.400 176.400 175.533 0.867 RESID 120 (T): CA 69.100 69.100 66.034 3.066 RESID 120 (T): CB 66.800 66.800 68.999 -2.199 RESID 120 (T): H 10.730 10.730 9.110 1.620 RESID 121 (H): N 113.400 113.400 117.936 -4.536 RESID 121 (H): HA 5.420 5.420 4.862 0.558 RESID 121 (H): C 174.800 174.800 175.149 -0.349 RESID 121 (H): CA 53.900 53.900 55.435 -1.535 RESID 121 (H): CB 29.400 29.400 29.957 -0.557 RESID 121 (H): H 6.860 6.860 8.029 -1.169 RESID 122 (E): N 120.200 120.200 121.804 -1.604 RESID 122 (E): HA 3.700 3.700 3.899 -0.199 RESID 122 (E): C 177.200 177.200 178.170 -0.970 RESID 122 (E): CA 61.200 61.200 60.722 0.478 RESID 122 (E): CB 29.900 29.900 29.732 0.168 RESID 122 (E): H 7.540 7.540 7.628 -0.088 RESID 123 (Q): N 117.200 117.200 117.135 0.065 RESID 123 (Q): HA 3.970 3.970 4.156 -0.186 RESID 123 (Q): C 178.600 178.600 178.420 0.180 RESID 123 (Q): CA 59.500 59.500 58.327 1.173 RESID 123 (Q): CB 27.100 27.100 27.717 -0.617 RESID 123 (Q): H 8.920 8.920 8.615 0.305 RESID 124 (L): N 122.000 122.000 121.500 0.500 RESID 124 (L): HA 4.090 4.090 4.171 -0.081 RESID 124 (L): C 179.100 179.100 178.629 0.471 RESID 124 (L): CA 58.600 58.600 57.478 1.122 RESID 124 (L): CB 42.000 42.000 41.287 0.713 RESID 124 (L): H 7.940 7.940 7.671 0.269 RESID 125 (L): N 118.900 118.900 118.088 0.812 RESID 125 (L): HA 4.000 4.000 3.999 0.001 RESID 125 (L): C 179.200 179.200 179.352 -0.152 RESID 125 (L): CA 58.900 58.900 57.704 1.196 RESID 125 (L): CB 41.100 41.100 41.431 -0.331 RESID 125 (L): H 8.030 8.030 8.352 -0.322 RESID 126 (R): N 118.800 118.800 118.840 -0.040 RESID 126 (R): HA 4.030 4.030 3.970 0.060 RESID 126 (R): C 179.700 179.700 178.355 1.345 RESID 126 (R): CA 60.600 60.600 59.783 0.817 RESID 126 (R): CB 29.100 29.100 29.801 -0.701 RESID 126 (R): H 9.010 9.010 7.919 1.091 RESID 127 (K): N 122.700 122.700 120.679 2.021 RESID 127 (K): HA 4.150 4.150 3.994 0.156 RESID 127 (K): C 179.800 179.800 178.764 1.036 RESID 127 (K): CA 60.100 60.100 59.511 0.589 RESID 127 (K): CB 31.700 31.700 32.239 -0.539 RESID 127 (K): H 8.160 8.160 7.641 0.519 RESID 128 (S): N 118.300 118.300 115.229 3.071 RESID 128 (S): HA 4.320 4.320 4.130 0.190 RESID 128 (S): C 175.500 175.500 176.374 -0.874 RESID 128 (S): CA 63.600 63.600 62.347 1.253 RESID 128 (S): CB 62.600 62.600 62.989 -0.389 RESID 128 (S): H 7.830 7.830 7.825 0.005 RESID 129 (E): N 125.200 125.200 122.823 2.377 RESID 129 (E): HA 3.900 3.900 4.041 -0.141 RESID 129 (E): C 177.400 177.400 178.116 -0.716 RESID 129 (E): CA 59.200 59.200 59.182 0.018 RESID 129 (E): CB 30.900 30.900 29.640 1.260 RESID 129 (E): H 8.580 8.580 7.922 0.658 RESID 130 (A): N 119.500 119.500 121.807 -2.307 RESID 130 (A): HA 3.850 3.850 3.810 0.040 RESID 130 (A): C 181.000 181.000 179.775 1.225 RESID 130 (A): CA 55.000 55.000 55.048 -0.048 RESID 130 (A): CB 17.600 17.600 17.855 -0.255 RESID 130 (A): H 7.950 7.950 7.991 -0.041 RESID 131 (Q): N 118.600 118.600 118.815 -0.215 RESID 131 (Q): HA 3.990 3.990 3.963 0.027 RESID 131 (Q): C 177.200 177.200 178.119 -0.919 RESID 131 (Q): CA 58.800 58.800 58.393 0.407 RESID 131 (Q): CB 28.000 28.000 28.266 -0.266 RESID 131 (Q): H 7.520 7.520 7.937 -0.417 RESID 132 (A): N 123.100 123.100 121.622 1.478 RESID 132 (A): HA 3.930 3.930 4.014 -0.084 RESID 132 (A): C 179.500 179.500 179.518 -0.018 RESID 132 (A): CA 55.600 55.600 54.851 0.749 RESID 132 (A): CB 18.400 18.400 18.426 -0.026 RESID 132 (A): H 8.000 8.000 7.503 0.497 RESID 133 (K): N 117.200 117.200 118.108 -0.908 RESID 133 (K): HA 3.450 3.450 3.474 -0.024 RESID 133 (K): C 180.800 180.800 179.453 1.347 RESID 133 (K): CA 59.500 59.500 59.293 0.207 RESID 133 (K): CB 32.200 32.200 31.948 0.252 RESID 133 (K): H 8.170 8.170 7.782 0.388 RESID 134 (K): N 122.600 122.600 119.150 3.450 RESID 134 (K): HA 3.960 3.960 4.094 -0.134 RESID 134 (K): C 178.700 178.700 178.291 0.409 RESID 134 (K): CA 59.200 59.200 58.728 0.472 RESID 134 (K): CB 32.200 32.200 32.004 0.196 RESID 134 (K): H 7.830 7.830 7.618 0.212 RESID 135 (E): N 116.500 116.500 117.319 -0.819 RESID 135 (E): HA 4.030 4.030 4.391 -0.361 RESID 135 (E): C 174.500 174.500 175.113 -0.613 RESID 135 (E): CA 56.700 56.700 56.115 0.585 RESID 135 (E): CB 29.700 29.700 29.709 -0.008 RESID 135 (E): H 7.680 7.680 7.540 0.140 RESID 136 (K): N 116.800 116.800 117.235 -0.435 RESID 136 (K): HA 3.540 3.540 3.925 -0.385 RESID 136 (K): C 175.000 175.000 175.346 -0.346 RESID 136 (K): CA 56.800 56.800 56.583 0.217 RESID 136 (K): CB 28.800 28.800 29.848 -1.048 RESID 136 (K): H 7.820 7.820 7.633 0.187 RESID 137 (L): N 117.000 117.000 117.922 -0.922 RESID 137 (L): HA 4.190 4.190 4.273 -0.083 RESID 137 (L): C 178.500 178.500 178.527 -0.027 RESID 137 (L): CA 55.000 55.000 54.884 0.116 RESID 137 (L): CB 44.000 44.000 42.102 1.898 RESID 137 (L): H 7.650 7.650 7.685 -0.035 RESID 138 (N): N 118.700 118.700 120.803 -2.103 RESID 138 (N): HA 3.730 3.730 4.327 -0.597 RESID 138 (N): C 176.300 176.300 177.961 -1.661 RESID 138 (N): CA 56.600 56.600 56.170 0.430 RESID 138 (N): CB 38.700 38.700 38.103 0.597 RESID 138 (N): H 9.050 9.050 9.012 0.038 RESID 139 (I): N 123.800 123.800 113.979 9.821 RESID 139 (I): HA 3.380 3.380 3.863 -0.483 RESID 139 (I): C 176.700 176.700 175.588 1.112 RESID 139 (I): CA 65.700 65.700 62.876 2.824 RESID 139 (I): CB 37.000 37.000 37.206 -0.206 RESID 139 (I): H 8.350 8.350 7.304 1.046 RESID 140 (W): N 119.700 119.700 118.048 1.652 RESID 140 (W): HA 4.940 4.940 4.724 0.216 RESID 140 (W): C 176.200 176.200 175.658 0.542 RESID 140 (W): CA 54.900 54.900 55.995 -1.095 RESID 140 (W): CB 30.000 30.000 30.266 -0.266 RESID 140 (W): H 7.850 7.850 7.723 0.127 RESID 141 (S): N 116.100 116.100 115.613 0.487 RESID 141 (S): HA 4.220 4.220 4.591 -0.371 RESID 141 (S): C 175.200 175.200 174.866 0.334 RESID 141 (S): CA 59.800 59.800 58.450 1.350 RESID 141 (S): CB 64.600 64.600 63.245 1.355 RESID 141 (S): H 8.080 8.080 7.415 0.665 RESID 142 (E): N 121.200 121.200 126.441 -5.241 RESID 142 (E): HA 4.430 4.430 4.456 -0.026 RESID 142 (E): C 176.200 176.200 175.369 0.831 RESID 142 (E): CA 56.100 56.100 55.580 0.520 RESID 142 (E): CB 30.500 30.500 29.926 0.574 RESID 142 (E): H 8.020 8.020 8.673 -0.653 RESID 143 (D): N 121.400 121.400 121.564 -0.164 RESID 143 (D): HA 4.620 4.620 4.656 -0.036 RESID 143 (D): C 176.100 176.100 176.052 0.048 RESID 143 (D): CA 54.800 54.800 54.587 0.213 RESID 143 (D): CB 41.200 41.200 40.998 0.202 RESID 143 (D): H 8.370 8.370 7.521 0.849 RESID 144 (N): N 119.300 119.300 123.810 -4.510 RESID 144 (N): HA 4.760 4.760 4.724 0.036 RESID 144 (N): C 175.200 175.200 175.943 -0.743 RESID 144 (N): CA 53.200 53.200 52.929 0.271 RESID 144 (N): CB 39.000 39.000 39.455 -0.455 RESID 144 (N): H 8.400 8.400 8.214 0.186 RESID 145 (A): N 124.300 124.300 121.631 2.669 RESID 145 (A): HA 4.310 4.310 4.414 -0.104 RESID 145 (A): C 177.700 177.700 177.462 0.238 RESID 145 (A): CA 53.300 53.300 52.049 1.251 RESID 145 (A): CB 19.200 19.200 19.224 -0.024 RESID 145 (A): H 8.240 8.240 7.558 0.682 RESID 146 (D): N 119.200 119.200 119.760 -0.560 RESID 146 (D): HA 4.670 4.670 4.576 0.094 RESID 146 (D): C 176.400 176.400 176.416 -0.016 RESID 146 (D): CA 54.400 54.400 54.502 -0.102 RESID 146 (D): CB 41.200 41.200 42.397 -1.197 RESID 146 (D): H 8.340 8.340 7.784 0.556 RESID 147 (S): N 116.100 116.100 118.651 -2.551 RESID 147 (S): HA 4.450 4.450 4.509 -0.059 RESID 147 (S): C 175.200 175.200 174.686 0.514 RESID 147 (S): CA 58.900 58.900 58.428 0.472 RESID 147 (S): CB 64.100 64.100 63.090 1.010 RESID 147 (S): H 8.220 8.220 8.378 -0.158 RESID 148 (G): N 111.200 111.200 109.006 2.194 RESID 148 (G): C 173.400 173.400 172.398 1.002 RESID 148 (G): CA 45.500 45.500 45.099 0.401 RESID 148 (G): H 8.470 8.470 7.779 0.691 N HA C CA CB H RESID 3 (S): 0.096 0.335 ----- 1.091 4.829 0.681 RESID 4 (T): ----- 0.123 -0.537 -0.508 0.052 ----- RESID 5 (K): -2.290 -0.112 0.236 0.639 -0.585 -0.151 RESID 6 (K): 1.917 -0.054 0.508 0.532 -0.189 -0.083 RESID 7 (L): -0.034 -0.517 -0.895 -0.326 -1.079 -0.304 RESID 8 (H): 0.478 0.059 -0.438 0.888 -0.466 0.286 RESID 9 (K): -0.908 0.077 0.162 0.352 1.313 -0.185 RESID 10 (E): -1.165 0.044 -1.418 0.611 1.430 0.634 RESID 11 (P): ----- 0.075 -0.218 0.130 0.800 ----- RESID 12 (A): -5.306 -0.202 -0.247 1.054 1.311 -0.906 RESID 13 (T): -6.235 0.033 0.865 -0.572 -0.123 0.126 RESID 14 (L): -2.368 -0.079 1.129 1.040 0.037 0.440 RESID 15 (I): 0.293 -0.061 -0.267 1.406 -0.683 -0.185 RESID 16 (K): -4.089 -0.100 -0.093 1.736 -1.469 -0.282 RESID 17 (A): 1.829 0.077 -1.361 0.411 -0.449 0.819 RESID 18 (I): -0.513 0.193 -1.340 0.670 -0.289 -0.086 RESID 19 (D): 5.238 -0.116 -0.916 -0.250 -3.130 0.357 RESID 20 (G): -4.356 ----- -1.118 0.207 ----- -0.238 RESID 21 (D): -9.529 -0.058 0.832 -0.546 0.177 -0.623 RESID 22 (T): -2.438 0.035 0.912 -0.484 0.381 0.281 RESID 23 (V): -1.203 -0.357 -1.057 0.747 0.629 0.413 RESID 24 (K): 2.426 0.052 0.029 0.775 -0.093 0.403 RESID 25 (L): 4.210 0.186 -0.436 0.305 0.475 0.427 RESID 26 (M): 1.810 -0.053 0.490 -0.555 -1.752 0.591 RESID 27 (Y): -0.382 0.197 -1.143 0.516 2.373 -0.353 RESID 28 (K): -0.729 -0.192 0.968 0.026 -0.661 0.115 RESID 29 (G): -0.050 ----- -0.737 0.704 ----- -0.085 RESID 30 (Q): -0.708 0.125 -0.225 0.144 1.743 0.051 RESID 31 (P): ----- 0.152 1.472 -0.616 0.179 ----- RESID 32 (M): -0.242 -0.215 0.461 0.999 -0.323 0.234 RESID 33 (T): 1.937 -0.570 -1.052 2.053 -0.664 0.163 RESID 34 (F): -1.086 -0.124 -0.566 0.420 1.395 0.118 RESID 35 (R): -0.212 -0.518 -0.579 -2.482 -0.708 1.611 RESID 38 (L): ----- -0.258 -0.612 2.625 -2.143 ----- RESID 39 (V): -8.165 0.783 1.322 -0.987 1.001 -0.181 RESID 40 (D): -1.983 0.748 -0.394 1.514 1.868 -0.026 RESID 41 (T): 1.487 0.203 ----- -0.461 -0.542 0.377 RESID 42 (P): ----- -0.326 ----- -0.474 0.734 ----- RESID 50 (G): ----- ----- 4.637 ----- ----- ----- RESID 51 (V): 1.946 0.139 2.907 0.321 ----- -0.083 RESID 54 (Y): ----- ----- 0.396 ----- ----- ----- RESID 55 (G): -7.427 ----- 1.678 6.142 ----- 0.823 RESID 57 (E): ----- -0.062 2.142 3.195 ----- ----- RESID 58 (A): 3.301 0.116 -0.832 0.436 0.229 1.355 RESID 59 (S): -2.490 -0.589 0.684 1.256 -0.089 0.353 RESID 60 (A): -1.656 -0.137 0.374 0.755 -0.266 0.930 RESID 61 (F): 1.600 -0.178 0.889 0.921 0.560 -0.571 RESID 62 (T): 4.712 -0.125 -1.086 0.618 0.217 -0.201 RESID 63 (K): -1.969 -0.318 -1.780 0.627 0.965 0.458 RESID 64 (K): -1.413 -0.008 -0.755 -0.096 -0.325 -0.096 RESID 65 (M): -1.064 -0.171 0.718 2.331 0.631 0.053 RESID 66 (V): -6.172 0.347 0.186 -0.840 0.104 0.129 RESID 67 (E): 3.083 -0.146 0.414 0.751 -0.655 0.392 RESID 68 (N): -2.408 0.009 -0.529 -0.640 -0.403 -0.305 RESID 69 (A): -2.342 0.374 0.431 -1.480 0.218 -0.697 RESID 70 (K): 3.050 0.247 0.978 0.222 -0.859 1.567 RESID 71 (K): 6.673 0.088 0.108 0.923 0.513 1.378 RESID 72 (I): 3.990 0.448 0.210 -1.891 -1.354 0.709 RESID 73 (E): -3.175 -0.105 -0.598 -0.808 2.645 -0.421 RESID 74 (V): -0.631 -0.242 -0.236 0.046 0.751 0.560 RESID 75 (E): -0.705 -0.015 -0.074 0.820 3.392 -0.192 RESID 76 (F): -0.729 -0.088 -0.316 0.722 -0.099 0.476 RESID 77 (D): 0.132 0.328 0.644 -2.147 -0.789 0.494 RESID 78 (K): 0.901 -0.287 -0.086 -0.046 0.780 1.716 RESID 79 (G): 2.881 ----- -0.418 0.249 ----- 0.830 RESID 80 (Q): 3.865 -0.348 0.952 1.433 -1.138 -0.172 RESID 81 (R): -1.547 0.428 0.814 -1.127 0.883 -0.049 RESID 82 (T): 0.245 0.672 0.885 -1.675 0.991 -0.090 RESID 83 (D): -1.394 -0.007 1.321 -1.509 -0.986 -0.234 RESID 85 (Y): 1.888 0.189 0.325 -1.075 -0.595 -0.830 RESID 86 (G): 2.146 ----- 0.232 0.446 ----- 0.269 RESID 87 (R): 1.111 -0.401 0.112 1.548 0.280 0.968 RESID 88 (G): -2.471 ----- -0.910 0.583 ----- 0.417 RESID 89 (L): -0.613 0.654 -0.078 -1.062 1.833 -0.234 RESID 90 (A): -4.046 0.131 1.279 0.295 1.485 -0.379 RESID 91 (Y): 2.989 0.121 -1.139 -0.893 -1.099 0.202 RESID 92 (I): -2.718 0.442 -1.499 -1.998 0.122 -1.401 RESID 93 (Y): -1.503 0.069 -0.712 0.425 0.997 0.087 RESID 94 (A): -0.378 0.484 -1.272 -0.647 1.605 0.052 RESID 95 (D): 0.829 0.145 -0.449 1.082 -0.484 0.615 RESID 96 (G): -2.800 ----- -0.402 -0.212 ----- 0.704 RESID 97 (K): -1.100 0.030 0.573 -0.507 -0.256 0.048 RESID 98 (M): -0.175 -0.087 0.906 -0.130 2.713 0.172 RESID 99 (V): -23.891 0.359 0.075 -0.429 0.998 1.088 RESID 100 (N): -9.359 -0.196 -2.982 -0.093 -3.011 1.941 RESID 101 (E): -7.812 -0.318 -1.797 0.178 0.859 -2.006 RESID 102 (A): -0.404 -0.016 -0.236 -0.119 -0.535 -0.041 RESID 103 (L): -2.895 -0.771 -0.250 -0.311 3.945 -0.500 RESID 104 (V): -2.492 -0.141 0.935 -1.241 0.529 -0.915 RESID 105 (R): 1.987 -0.082 -1.892 -2.180 -2.032 0.687 RESID 106 (Q): -3.566 0.071 0.018 -0.883 -0.492 -0.964 RESID 107 (G): 0.529 ----- -1.830 0.134 ----- 0.222 RESID 108 (L): -1.816 -0.248 -2.459 -0.640 0.454 -0.645 RESID 109 (A): -5.979 -0.411 -0.810 -1.292 2.841 -0.409 RESID 110 (K): -1.460 0.221 0.527 -0.747 -0.977 -0.740 RESID 111 (V): 1.738 0.440 1.982 1.311 -2.042 -0.055 RESID 112 (A): 1.619 -0.136 -2.832 1.170 2.577 -0.622 RESID 114 (V): -2.127 -0.418 -1.168 -1.266 -1.432 -0.736 RESID 115 (Y): -0.720 0.228 1.470 -1.501 -0.555 0.008 RESID 116 (K): -1.880 -0.468 -0.316 0.920 -0.379 0.384 RESID 117 (P): ----- 0.034 -0.292 1.129 0.604 ----- RESID 118 (N): 7.717 0.306 0.287 -1.506 -1.300 0.780 RESID 119 (N): -0.576 0.031 1.803 -1.125 -0.061 -0.137 RESID 120 (T): 5.481 -0.362 0.867 3.066 -2.199 1.620 RESID 121 (H): -4.536 0.558 -0.349 -1.535 -0.557 -1.169 RESID 122 (E): -1.604 -0.199 -0.970 0.478 0.168 -0.088 RESID 123 (Q): 0.065 -0.186 0.180 1.173 -0.617 0.305 RESID 124 (L): 0.500 -0.081 0.471 1.122 0.713 0.269 RESID 125 (L): 0.812 0.001 -0.152 1.196 -0.331 -0.322 RESID 126 (R): -0.040 0.060 1.345 0.817 -0.701 1.091 RESID 127 (K): 2.021 0.156 1.036 0.589 -0.539 0.519 RESID 128 (S): 3.071 0.190 -0.874 1.253 -0.389 0.005 RESID 129 (E): 2.377 -0.141 -0.716 0.018 1.260 0.658 RESID 130 (A): -2.307 0.040 1.225 -0.048 -0.255 -0.041 RESID 131 (Q): -0.215 0.027 -0.919 0.407 -0.266 -0.417 RESID 132 (A): 1.478 -0.084 -0.018 0.749 -0.026 0.497 RESID 133 (K): -0.908 -0.024 1.347 0.207 0.252 0.388 RESID 134 (K): 3.450 -0.134 0.409 0.472 0.196 0.212 RESID 135 (E): -0.819 -0.361 -0.613 0.585 -0.008 0.140 RESID 136 (K): -0.435 -0.385 -0.346 0.217 -1.048 0.187 RESID 137 (L): -0.922 -0.083 -0.027 0.116 1.898 -0.035 RESID 138 (N): -2.103 -0.597 -1.661 0.430 0.597 0.038 RESID 139 (I): 9.821 -0.483 1.112 2.824 -0.206 1.046 RESID 140 (W): 1.652 0.216 0.542 -1.095 -0.266 0.127 RESID 141 (S): 0.487 -0.371 0.334 1.350 1.355 0.665 RESID 142 (E): -5.241 -0.026 0.831 0.520 0.574 -0.653 RESID 143 (D): -0.164 -0.036 0.048 0.213 0.202 0.849 RESID 144 (N): -4.510 0.036 -0.743 0.271 -0.455 0.186 RESID 145 (A): 2.669 -0.104 0.238 1.251 -0.024 0.682 RESID 146 (D): -0.560 0.094 -0.016 -0.102 -1.197 0.556 RESID 147 (S): -2.551 -0.059 0.514 0.472 1.010 -0.158 RESID 148 (G): 2.194 ----- 1.002 0.401 ----- 0.691 DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 124 Average Difference: 0.595 +/- 3.850 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 140 Average Difference: 0.004 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 130 Average Difference: 0.001 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 131 Average Difference: -0.227 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 120 Average Difference: -0.151 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 124 Average Difference: -0.156 +/- 0.631 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 110.872 9.428 RESID 2 (T): HA 4.430 4.430 4.139 0.291 RESID 2 (T): C 174.400 174.400 175.424 -1.024 RESID 2 (T): CA 62.100 62.100 63.918 -1.818 RESID 2 (T): CB 69.900 69.900 69.225 0.675 RESID 2 (T): H 8.320 8.320 8.399 -0.079 RESID 3 (S): N 118.700 118.700 116.411 2.289 RESID 3 (S): HA 5.000 5.000 4.600 0.400 RESID 3 (S): CA 58.400 58.400 57.948 0.452 RESID 3 (S): CB 68.800 68.800 63.875 4.925 RESID 3 (S): H 8.520 8.520 7.686 0.835 RESID 4 (T): HA 4.380 4.380 4.456 -0.076 RESID 4 (T): C 174.400 174.400 174.003 0.397 RESID 4 (T): CA 62.000 62.000 62.553 -0.553 RESID 4 (T): CB 69.700 69.700 67.417 2.283 RESID 5 (K): N 124.000 124.000 127.090 -3.090 RESID 5 (K): HA 4.370 4.370 4.519 -0.149 RESID 5 (K): C 176.100 176.100 175.105 0.995 RESID 5 (K): CA 56.500 56.500 54.913 1.587 RESID 5 (K): CB 32.900 32.900 34.799 -1.899 RESID 5 (K): H 8.320 8.320 7.679 0.641 RESID 6 (K): N 122.500 122.500 120.715 1.785 RESID 6 (K): HA 4.400 4.400 4.417 -0.017 RESID 6 (K): C 176.200 176.200 176.452 -0.252 RESID 6 (K): CA 55.900 55.900 56.025 -0.125 RESID 6 (K): CB 33.600 33.600 32.770 0.830 RESID 6 (K): H 8.220 8.220 8.490 -0.270 RESID 7 (L): N 122.200 122.200 120.004 2.196 RESID 7 (L): HA 4.550 4.550 4.682 -0.132 RESID 7 (L): C 176.600 176.600 177.342 -0.742 RESID 7 (L): CA 54.800 54.800 54.735 0.065 RESID 7 (L): CB 41.500 41.500 42.505 -1.005 RESID 7 (L): H 8.340 8.340 8.057 0.283 RESID 8 (H): N 119.200 119.200 117.164 2.036 RESID 8 (H): HA 4.990 4.990 4.989 0.000 RESID 8 (H): C 173.700 173.700 173.952 -0.252 RESID 8 (H): CA 55.300 55.300 54.529 0.771 RESID 8 (H): CB 32.200 32.200 32.499 -0.299 RESID 8 (H): H 8.860 8.860 8.655 0.205 RESID 9 (K): N 124.000 124.000 124.032 -0.032 RESID 9 (K): HA 4.840 4.840 4.731 0.109 RESID 9 (K): C 176.400 176.400 176.821 -0.421 RESID 9 (K): CA 55.700 55.700 55.747 -0.047 RESID 9 (K): CB 34.700 34.700 33.692 1.008 RESID 9 (K): H 8.480 8.480 8.636 -0.156 RESID 10 (E): N 123.100 123.100 122.696 0.404 RESID 10 (E): HA 5.060 5.060 4.967 0.093 RESID 10 (E): C 173.200 173.200 174.183 -0.983 RESID 10 (E): CA 53.400 53.400 53.154 0.246 RESID 10 (E): CB 33.000 33.000 31.903 1.097 RESID 10 (E): H 9.390 9.390 8.923 0.467 RESID 11 (P): HA 4.900 4.900 4.602 0.298 RESID 11 (P): C 175.400 175.400 175.501 -0.101 RESID 11 (P): CA 63.100 63.100 62.980 0.120 RESID 11 (P): CB 33.000 33.000 32.216 0.784 RESID 12 (A): N 119.700 119.700 125.101 -5.401 RESID 12 (A): HA 4.990 4.990 5.267 -0.277 RESID 12 (A): C 175.400 175.400 175.679 -0.279 RESID 12 (A): CA 51.600 51.600 50.548 1.052 RESID 12 (A): CB 24.600 24.600 23.262 1.338 RESID 12 (A): H 8.070 8.070 8.588 -0.518 RESID 13 (T): N 109.100 109.100 115.396 -6.296 RESID 13 (T): HA 4.700 4.700 4.732 -0.032 RESID 13 (T): C 174.000 174.000 173.192 0.808 RESID 13 (T): CA 60.700 60.700 61.229 -0.529 RESID 13 (T): CB 71.600 71.600 72.025 -0.425 RESID 13 (T): H 8.090 8.090 8.262 -0.172 RESID 14 (L): N 125.200 125.200 128.083 -2.883 RESID 14 (L): HA 4.140 4.140 4.180 -0.040 RESID 14 (L): C 176.700 176.700 175.870 0.830 RESID 14 (L): CA 56.800 56.800 56.083 0.717 RESID 14 (L): CB 42.900 42.900 42.922 -0.022 RESID 14 (L): H 9.150 9.150 8.799 0.351 RESID 15 (I): N 125.200 125.200 125.619 -0.419 RESID 15 (I): HA 4.220 4.220 4.151 0.069 RESID 15 (I): C 175.900 175.900 175.951 -0.051 RESID 15 (I): CA 64.300 64.300 62.262 2.038 RESID 15 (I): CB 38.700 38.700 39.118 -0.418 RESID 15 (I): H 8.460 8.460 8.619 -0.159 RESID 16 (K): N 114.100 114.100 118.363 -4.263 RESID 16 (K): HA 4.460 4.460 4.604 -0.144 RESID 16 (K): C 174.000 174.000 174.517 -0.517 RESID 16 (K): CA 56.600 56.600 55.025 1.575 RESID 16 (K): CB 35.300 35.300 36.882 -1.582 RESID 16 (K): H 8.050 8.050 8.319 -0.269 RESID 17 (A): N 129.100 129.100 126.659 2.441 RESID 17 (A): HA 4.480 4.480 4.839 -0.359 RESID 17 (A): C 175.700 175.700 176.937 -1.237 RESID 17 (A): CA 52.300 52.300 51.721 0.579 RESID 17 (A): CB 18.200 18.200 19.119 -0.919 RESID 17 (A): H 9.470 9.470 8.602 0.868 RESID 18 (I): N 123.500 123.500 124.587 -1.087 RESID 18 (I): HA 4.110 4.110 4.020 0.090 RESID 18 (I): C 175.100 175.100 176.239 -1.139 RESID 18 (I): CA 63.200 63.200 63.174 0.026 RESID 18 (I): CB 37.800 37.800 38.869 -1.069 RESID 18 (I): H 8.070 8.070 8.100 -0.030 RESID 19 (D): N 120.500 120.500 117.003 3.497 RESID 19 (D): HA 4.730 4.730 4.658 0.072 RESID 19 (D): C 176.800 176.800 176.370 0.430 RESID 19 (D): CA 53.400 53.400 53.675 -0.275 RESID 19 (D): CB 40.100 40.100 41.603 -1.503 RESID 19 (D): H 8.290 8.290 8.232 0.058 RESID 20 (G): N 103.500 103.500 113.610 -10.110 RESID 20 (G): C 173.300 173.300 174.507 -1.207 RESID 20 (G): CA 47.700 47.700 47.328 0.372 RESID 20 (G): H 8.460 8.460 8.618 -0.158 RESID 21 (D): N 111.200 111.200 124.805 -13.605 RESID 21 (D): HA 4.850 4.850 4.573 0.277 RESID 21 (D): C 175.300 175.300 175.886 -0.586 RESID 21 (D): CA 52.100 52.100 56.967 -4.867 RESID 21 (D): CB 40.600 40.600 41.551 -0.951 RESID 21 (D): H 7.640 7.640 8.162 -0.522 RESID 22 (T): N 113.200 113.200 115.372 -2.172 RESID 22 (T): HA 5.700 5.700 5.600 0.100 RESID 22 (T): C 174.000 174.000 173.734 0.266 RESID 22 (T): CA 61.000 61.000 61.760 -0.760 RESID 22 (T): CB 71.800 71.800 70.166 1.634 RESID 22 (T): H 7.610 7.610 7.648 -0.038 RESID 23 (V): N 118.000 118.000 119.319 -1.319 RESID 23 (V): HA 4.620 4.620 4.773 -0.153 RESID 23 (V): C 172.100 172.100 173.293 -1.193 RESID 23 (V): CA 60.100 60.100 59.394 0.706 RESID 23 (V): CB 36.200 36.200 35.261 0.939 RESID 23 (V): H 8.910 8.910 9.174 -0.264 RESID 24 (K): N 127.000 127.000 122.888 4.112 RESID 24 (K): HA 5.440 5.440 5.216 0.224 RESID 24 (K): C 175.200 175.200 174.783 0.417 RESID 24 (K): CA 55.600 55.600 55.214 0.386 RESID 24 (K): CB 34.400 34.400 34.877 -0.477 RESID 24 (K): H 9.470 9.470 9.093 0.377 RESID 25 (L): N 127.000 127.000 122.598 4.402 RESID 25 (L): HA 5.210 5.210 4.971 0.239 RESID 25 (L): C 174.500 174.500 174.743 -0.243 RESID 25 (L): CA 53.100 53.100 52.962 0.138 RESID 25 (L): CB 45.500 45.500 45.194 0.306 RESID 25 (L): H 9.380 9.380 8.943 0.437 RESID 26 (M): N 122.000 122.000 119.567 2.433 RESID 26 (M): HA 4.880 4.880 4.803 0.077 RESID 26 (M): C 175.100 175.100 174.301 0.799 RESID 26 (M): CA 54.700 54.700 55.492 -0.792 RESID 26 (M): CB 31.400 31.400 33.532 -2.132 RESID 26 (M): H 9.530 9.530 8.901 0.629 RESID 27 (Y): N 129.600 129.600 129.281 0.319 RESID 27 (Y): HA 5.050 5.050 4.950 0.100 RESID 27 (Y): C 173.900 173.900 175.224 -1.324 RESID 27 (Y): CA 57.000 57.000 56.684 0.316 RESID 27 (Y): CB 41.700 41.700 40.449 1.251 RESID 27 (Y): H 9.040 9.040 9.282 -0.242 RESID 28 (K): N 127.600 127.600 128.441 -0.841 RESID 28 (K): HA 3.590 3.590 3.709 -0.119 RESID 28 (K): C 176.900 176.900 176.001 0.899 RESID 28 (K): CA 57.100 57.100 57.122 -0.022 RESID 28 (K): CB 29.700 29.700 30.327 -0.627 RESID 28 (K): H 9.310 9.310 9.397 -0.087 RESID 29 (G): N 102.400 102.400 102.819 -0.419 RESID 29 (G): C 173.600 173.600 174.484 -0.884 RESID 29 (G): CA 45.600 45.600 45.051 0.549 RESID 29 (G): H 8.450 8.450 8.484 -0.034 RESID 30 (Q): N 119.300 119.300 120.540 -1.240 RESID 30 (Q): HA 5.030 5.030 4.934 0.096 RESID 30 (Q): C 173.200 173.200 173.473 -0.273 RESID 30 (Q): CA 52.200 52.200 52.141 0.059 RESID 30 (Q): CB 31.200 31.200 29.408 1.792 RESID 30 (Q): H 7.820 7.820 7.997 -0.177 RESID 31 (P): HA 4.880 4.880 4.997 -0.117 RESID 31 (P): C 177.400 177.400 176.172 1.228 RESID 31 (P): CA 62.600 62.600 63.039 -0.439 RESID 31 (P): CB 31.900 31.900 31.759 0.141 RESID 32 (M): N 125.700 125.700 125.627 0.073 RESID 32 (M): HA 4.670 4.670 4.908 -0.238 RESID 32 (M): C 174.600 174.600 174.347 0.253 RESID 32 (M): CA 55.800 55.800 54.825 0.975 RESID 32 (M): CB 37.200 37.200 37.404 -0.203 RESID 32 (M): H 9.570 9.570 9.381 0.189 RESID 33 (T): N 123.600 123.600 122.095 1.505 RESID 33 (T): HA 4.510 4.510 4.977 -0.467 RESID 33 (T): C 173.100 173.100 174.380 -1.280 RESID 33 (T): CA 64.300 64.300 63.525 0.775 RESID 33 (T): CB 68.800 68.800 69.087 -0.286 RESID 33 (T): H 8.990 8.990 8.798 0.192 RESID 34 (F): N 126.100 126.100 126.597 -0.497 RESID 34 (F): HA 4.890 4.890 5.028 -0.138 RESID 34 (F): C 173.400 173.400 173.934 -0.534 RESID 34 (F): CA 57.300 57.300 57.012 0.288 RESID 34 (F): CB 41.900 41.900 42.830 -0.930 RESID 34 (F): H 9.610 9.610 9.580 0.030 RESID 35 (R): N 124.200 124.200 123.857 0.343 RESID 35 (R): HA 5.080 5.080 5.279 -0.199 RESID 35 (R): C 174.600 174.600 174.254 0.346 RESID 35 (R): CA 52.100 52.100 54.929 -2.829 RESID 35 (R): CB 33.600 33.600 34.459 -0.859 RESID 35 (R): H 9.640 9.640 8.806 0.834 RESID 38 (L): HA 4.330 4.330 4.309 0.021 RESID 38 (L): C 175.200 175.200 176.970 -1.770 RESID 38 (L): CA 56.600 56.600 56.275 0.325 RESID 38 (L): CB 40.100 40.100 41.858 -1.758 RESID 39 (V): N 104.500 104.500 112.889 -8.389 RESID 39 (V): HA 5.580 5.580 5.274 0.306 RESID 39 (V): C 175.600 175.600 174.677 0.923 RESID 39 (V): CA 57.800 57.800 58.558 -0.758 RESID 39 (V): CB 36.400 36.400 35.104 1.296 RESID 39 (V): H 6.920 6.920 7.744 -0.824 RESID 40 (D): N 121.500 121.500 120.679 0.821 RESID 40 (D): HA 5.260 5.260 5.346 -0.086 RESID 40 (D): C 174.600 174.600 175.953 -1.353 RESID 40 (D): CA 54.100 54.100 53.702 0.398 RESID 40 (D): CB 44.100 44.100 43.604 0.496 RESID 40 (D): H 8.880 8.880 8.836 0.044 RESID 41 (T): N 118.700 118.700 118.407 0.293 RESID 41 (T): HA 5.020 5.020 5.275 -0.255 RESID 41 (T): CA 58.300 58.300 59.432 -1.132 RESID 41 (T): CB 68.900 68.900 69.184 -0.284 RESID 41 (T): H 8.520 8.520 9.221 -0.701 RESID 42 (P): HA 4.440 4.440 4.433 0.007 RESID 42 (P): CA 62.200 62.200 63.501 -1.301 RESID 42 (P): CB 32.300 32.300 32.044 0.256 RESID 50 (G): C 179.800 179.800 173.952 5.848 RESID 51 (V): N 119.200 119.200 121.575 -2.375 RESID 51 (V): HA 4.160 4.160 4.462 -0.302 RESID 51 (V): C 178.600 178.600 174.592 4.008 RESID 51 (V): CA 63.500 63.500 61.361 2.139 RESID 51 (V): H 7.820 7.820 7.963 -0.143 RESID 54 (Y): C 176.300 176.300 176.432 -0.132 RESID 55 (G): N 108.900 108.900 108.324 0.576 RESID 55 (G): C 174.300 174.300 171.687 2.613 RESID 55 (G): CA 48.400 48.400 42.923 5.476 RESID 55 (G): H 8.810 8.810 8.204 0.606 RESID 57 (E): HA 4.010 4.010 4.204 -0.194 RESID 57 (E): C 179.500 179.500 177.603 1.897 RESID 57 (E): CA 61.700 61.700 57.392 4.308 RESID 58 (A): N 125.000 125.000 123.289 1.711 RESID 58 (A): HA 4.170 4.170 4.142 0.028 RESID 58 (A): C 178.700 178.700 180.140 -1.440 RESID 58 (A): CA 55.800 55.800 55.102 0.697 RESID 58 (A): CB 18.200 18.200 18.259 -0.059 RESID 58 (A): H 8.940 8.940 8.235 0.705 RESID 59 (S): N 111.900 111.900 115.450 -3.550 RESID 59 (S): HA 3.740 3.740 4.133 -0.393 RESID 59 (S): C 177.100 177.100 176.326 0.774 RESID 59 (S): CA 62.000 62.000 61.781 0.219 RESID 59 (S): CB 62.900 62.900 62.658 0.242 RESID 59 (S): H 8.340 8.340 7.968 0.372 RESID 60 (A): N 122.900 122.900 124.395 -1.495 RESID 60 (A): HA 4.070 4.070 4.125 -0.055 RESID 60 (A): C 179.100 179.100 179.189 -0.089 RESID 60 (A): CA 55.100 55.100 54.296 0.804 RESID 60 (A): CB 18.200 18.200 18.491 -0.291 RESID 60 (A): H 8.440 8.440 8.178 0.262 RESID 61 (F): N 121.700 121.700 119.477 2.223 RESID 61 (F): HA 4.050 4.050 4.246 -0.196 RESID 61 (F): C 178.100 178.100 177.223 0.877 RESID 61 (F): CA 61.800 61.800 60.785 1.015 RESID 61 (F): CB 39.800 39.800 39.237 0.563 RESID 61 (F): H 8.190 8.190 8.729 -0.539 RESID 62 (T): N 120.200 120.200 115.908 4.292 RESID 62 (T): HA 3.560 3.560 3.738 -0.178 RESID 62 (T): C 175.300 175.300 176.438 -1.138 RESID 62 (T): CA 67.600 67.600 66.792 0.808 RESID 62 (T): CB 68.400 68.400 68.347 0.054 RESID 62 (T): H 8.540 8.540 8.518 0.022 RESID 63 (K): N 120.000 120.000 121.826 -1.826 RESID 63 (K): HA 3.560 3.560 3.889 -0.329 RESID 63 (K): C 176.800 176.800 178.323 -1.523 RESID 63 (K): CA 60.400 60.400 59.745 0.655 RESID 63 (K): CB 33.300 33.300 32.436 0.864 RESID 63 (K): H 7.910 7.910 7.802 0.108 RESID 64 (K): N 117.200 117.200 119.519 -2.319 RESID 64 (K): HA 3.940 3.940 3.948 -0.008 RESID 64 (K): C 178.700 178.700 179.170 -0.470 RESID 64 (K): CA 59.200 59.200 59.459 -0.259 RESID 64 (K): CB 31.900 31.900 32.417 -0.517 RESID 64 (K): H 8.000 8.000 7.994 0.006 RESID 65 (M): N 116.200 116.200 116.240 -0.040 RESID 65 (M): HA 3.890 3.890 4.150 -0.260 RESID 65 (M): C 179.200 179.200 178.355 0.845 RESID 65 (M): CA 59.800 59.800 58.528 1.272 RESID 65 (M): CB 32.200 32.200 32.565 -0.365 RESID 65 (M): H 7.680 7.680 7.567 0.113 RESID 66 (V): N 107.700 107.700 113.772 -6.072 RESID 66 (V): HA 4.150 4.150 3.889 0.261 RESID 66 (V): C 177.500 177.500 177.511 -0.011 RESID 66 (V): CA 64.300 64.300 64.747 -0.447 RESID 66 (V): CB 31.100 31.100 31.499 -0.399 RESID 66 (V): H 8.220 8.220 7.582 0.638 RESID 67 (E): N 121.000 121.000 118.597 2.403 RESID 67 (E): HA 3.960 3.960 4.124 -0.164 RESID 67 (E): C 178.000 178.000 177.549 0.451 RESID 67 (E): CA 59.200 59.200 58.415 0.785 RESID 67 (E): CB 29.100 29.100 29.803 -0.703 RESID 67 (E): H 8.750 8.750 8.038 0.712 RESID 68 (N): N 113.400 113.400 115.948 -2.548 RESID 68 (N): HA 4.660 4.660 4.684 -0.024 RESID 68 (N): C 174.600 174.600 174.736 -0.136 RESID 68 (N): CA 53.400 53.400 53.567 -0.167 RESID 68 (N): CB 38.900 38.900 38.840 0.060 RESID 68 (N): H 7.400 7.400 7.793 -0.393 RESID 69 (A): N 121.100 121.100 122.787 -1.687 RESID 69 (A): HA 4.490 4.490 4.202 0.288 RESID 69 (A): C 177.800 177.800 177.109 0.691 RESID 69 (A): CA 51.400 51.400 52.280 -0.880 RESID 69 (A): CB 19.200 19.200 19.288 -0.088 RESID 69 (A): H 6.680 6.680 7.109 -0.429 RESID 70 (K): N 125.700 125.700 122.365 3.335 RESID 70 (K): HA 4.370 4.370 4.151 0.219 RESID 70 (K): C 177.800 177.800 176.750 1.050 RESID 70 (K): CA 57.800 57.800 57.426 0.374 RESID 70 (K): CB 32.000 32.000 32.885 -0.885 RESID 70 (K): H 10.130 10.130 8.642 1.488 RESID 71 (K): N 121.300 121.300 118.832 2.468 RESID 71 (K): HA 4.660 4.660 4.525 0.135 RESID 71 (K): C 174.600 174.600 174.517 0.083 RESID 71 (K): CA 55.500 55.500 55.655 -0.155 RESID 71 (K): CB 35.400 35.400 33.843 1.558 RESID 71 (K): H 8.920 8.920 7.378 1.542 RESID 72 (I): N 128.900 128.900 126.625 2.275 RESID 72 (I): HA 5.240 5.240 5.057 0.183 RESID 72 (I): C 175.300 175.300 175.133 0.167 RESID 72 (I): CA 58.700 58.700 60.270 -1.569 RESID 72 (I): CB 38.100 38.100 39.437 -1.337 RESID 72 (I): H 8.960 8.960 9.000 -0.040 RESID 73 (E): N 123.100 123.100 127.093 -3.993 RESID 73 (E): HA 5.240 5.240 5.241 -0.001 RESID 73 (E): C 174.900 174.900 175.347 -0.447 RESID 73 (E): CA 53.600 53.600 54.504 -0.904 RESID 73 (E): CB 36.200 36.200 33.825 2.375 RESID 73 (E): H 8.810 8.810 9.080 -0.270 RESID 74 (V): N 117.300 117.300 119.058 -1.758 RESID 74 (V): HA 4.550 4.550 4.674 -0.124 RESID 74 (V): C 174.000 174.000 174.257 -0.257 RESID 74 (V): CA 59.500 59.500 59.632 -0.132 RESID 74 (V): CB 34.200 34.200 32.248 1.952 RESID 74 (V): H 9.510 9.510 9.201 0.309 RESID 75 (E): N 126.900 126.900 128.739 -1.839 RESID 75 (E): HA 5.160 5.160 5.076 0.084 RESID 75 (E): C 175.600 175.600 175.396 0.204 RESID 75 (E): CA 54.500 54.500 54.181 0.319 RESID 75 (E): CB 35.900 35.900 32.010 3.890 RESID 75 (E): H 8.860 8.860 9.097 -0.237 RESID 76 (F): N 126.400 126.400 126.993 -0.593 RESID 76 (F): HA 4.740 4.740 4.883 -0.143 RESID 76 (F): C 175.600 175.600 175.969 -0.369 RESID 76 (F): CA 59.500 59.500 58.531 0.969 RESID 76 (F): CB 39.700 39.700 40.288 -0.588 RESID 76 (F): H 8.770 8.770 8.604 0.166 RESID 77 (D): N 123.000 123.000 121.600 1.400 RESID 77 (D): HA 5.310 5.310 4.999 0.311 RESID 77 (D): C 177.600 177.600 176.667 0.933 RESID 77 (D): CA 51.800 51.800 53.595 -1.795 RESID 77 (D): CB 42.900 42.900 43.574 -0.674 RESID 77 (D): H 9.310 9.310 8.752 0.558 RESID 78 (K): N 119.100 119.100 117.905 1.195 RESID 78 (K): HA 4.240 4.240 4.432 -0.192 RESID 78 (K): C 177.100 177.100 177.455 -0.355 RESID 78 (K): CA 57.700 57.700 57.910 -0.210 RESID 78 (K): CB 33.400 33.400 32.575 0.825 RESID 78 (K): H 10.360 10.360 8.682 1.678 RESID 79 (G): N 111.100 111.100 108.302 2.798 RESID 79 (G): C 173.600 173.600 174.229 -0.629 RESID 79 (G): CA 44.500 44.500 44.765 -0.265 RESID 79 (G): H 8.680 8.680 7.766 0.914 RESID 80 (Q): N 124.800 124.800 120.131 4.669 RESID 80 (Q): HA 4.140 4.140 4.688 -0.548 RESID 80 (Q): C 176.900 176.900 175.672 1.228 RESID 80 (Q): CA 57.200 57.200 55.256 1.944 RESID 80 (Q): CB 29.200 29.200 31.858 -2.658 RESID 80 (Q): H 8.800 8.800 8.934 -0.134 RESID 81 (R): N 120.700 120.700 119.368 1.332 RESID 81 (R): HA 4.620 4.620 4.361 0.259 RESID 81 (R): C 176.200 176.200 175.004 1.196 RESID 81 (R): CA 57.500 57.500 57.216 0.284 RESID 81 (R): CB 32.000 32.000 31.242 0.758 RESID 81 (R): H 8.640 8.640 8.572 0.068 RESID 82 (T): N 107.900 107.900 107.837 0.063 RESID 82 (T): HA 5.540 5.540 4.924 0.616 RESID 82 (T): C 174.600 174.600 173.402 1.198 RESID 82 (T): CA 58.400 58.400 59.511 -1.111 RESID 82 (T): CB 72.500 72.500 72.245 0.255 RESID 82 (T): H 7.300 7.300 7.362 -0.062 RESID 83 (D): N 121.300 121.300 121.401 -0.101 RESID 83 (D): HA 4.660 4.660 4.456 0.204 RESID 83 (D): C 179.000 179.000 178.009 0.991 RESID 83 (D): CA 51.700 51.700 52.974 -1.274 RESID 83 (D): CB 42.100 42.100 42.676 -0.576 RESID 83 (D): H 8.590 8.590 8.791 -0.201 RESID 85 (Y): N 119.300 119.300 117.432 1.868 RESID 85 (Y): HA 4.600 4.600 4.303 0.297 RESID 85 (Y): C 176.100 176.100 175.942 0.158 RESID 85 (Y): CA 57.100 57.100 59.085 -1.985 RESID 85 (Y): CB 37.900 37.900 38.786 -0.886 RESID 85 (Y): H 7.650 7.650 8.166 -0.516 RESID 86 (G): N 108.500 108.500 106.504 1.996 RESID 86 (G): C 174.400 174.400 173.554 0.846 RESID 86 (G): CA 45.400 45.400 44.759 0.641 RESID 86 (G): H 8.120 8.120 7.984 0.136 RESID 87 (R): N 121.600 121.600 119.643 1.957 RESID 87 (R): HA 4.430 4.430 4.825 -0.395 RESID 87 (R): C 177.000 177.000 176.752 0.248 RESID 87 (R): CA 55.300 55.300 53.234 2.066 RESID 87 (R): CB 30.000 30.000 30.380 -0.380 RESID 87 (R): H 8.600 8.600 7.312 1.288 RESID 88 (G): N 108.000 108.000 110.608 -2.608 RESID 88 (G): C 171.800 171.800 172.814 -1.014 RESID 88 (G): CA 44.800 44.800 44.542 0.258 RESID 88 (G): H 8.780 8.780 8.696 0.084 RESID 89 (L): N 125.100 125.100 126.773 -1.673 RESID 89 (L): HA 5.190 5.190 4.588 0.602 RESID 89 (L): C 174.800 174.800 175.357 -0.557 RESID 89 (L): CA 52.800 52.800 53.885 -1.085 RESID 89 (L): CB 42.900 42.900 41.375 1.525 RESID 89 (L): H 8.220 8.220 8.544 -0.324 RESID 90 (A): N 119.900 119.900 124.033 -4.133 RESID 90 (A): HA 4.790 4.790 4.568 0.222 RESID 90 (A): C 177.000 177.000 175.829 1.171 RESID 90 (A): CA 50.800 50.800 50.143 0.657 RESID 90 (A): CB 23.700 23.700 22.195 1.505 RESID 90 (A): H 7.400 7.400 7.733 -0.333 RESID 91 (Y): N 122.400 122.400 119.726 2.674 RESID 91 (Y): HA 4.650 4.650 4.659 -0.009 RESID 91 (Y): C 174.600 174.600 175.686 -1.086 RESID 91 (Y): CA 57.200 57.200 57.779 -0.579 RESID 91 (Y): CB 37.600 37.600 38.681 -1.081 RESID 91 (Y): H 9.000 9.000 8.828 0.172 RESID 92 (I): N 122.200 122.200 124.536 -2.336 RESID 92 (I): HA 4.950 4.950 4.640 0.310 RESID 92 (I): C 173.700 173.700 175.216 -1.516 RESID 92 (I): CA 58.700 58.700 60.598 -1.898 RESID 92 (I): CB 38.900 38.900 39.200 -0.299 RESID 92 (I): H 7.830 7.830 9.298 -1.468 RESID 93 (Y): N 126.200 126.200 127.187 -0.987 RESID 93 (Y): HA 5.080 5.080 5.119 -0.039 RESID 93 (Y): C 173.900 173.900 174.520 -0.620 RESID 93 (Y): CA 56.500 56.500 56.077 0.423 RESID 93 (Y): CB 41.500 41.500 40.257 1.243 RESID 93 (Y): H 9.540 9.540 9.339 0.201 RESID 94 (A): N 125.700 125.700 126.886 -1.186 RESID 94 (A): HA 4.960 4.960 4.598 0.362 RESID 94 (A): C 175.700 175.700 176.922 -1.222 RESID 94 (A): CA 49.700 49.700 49.876 -0.176 RESID 94 (A): CB 20.900 20.900 19.670 1.230 RESID 94 (A): H 9.230 9.230 9.173 0.057 RESID 95 (D): N 127.600 127.600 126.450 1.150 RESID 95 (D): HA 4.430 4.430 4.263 0.167 RESID 95 (D): C 176.100 176.100 176.342 -0.242 RESID 95 (D): CA 56.500 56.500 55.559 0.941 RESID 95 (D): CB 39.500 39.500 40.255 -0.755 RESID 95 (D): H 9.720 9.720 9.231 0.489 RESID 96 (G): N 103.000 103.000 104.584 -1.584 RESID 96 (G): C 173.800 173.800 174.086 -0.286 RESID 96 (G): CA 45.400 45.400 45.246 0.154 RESID 96 (G): H 9.420 9.420 8.921 0.499 RESID 97 (K): N 121.400 121.400 122.362 -0.962 RESID 97 (K): HA 4.670 4.670 4.695 -0.025 RESID 97 (K): C 176.000 176.000 175.171 0.829 RESID 97 (K): CA 54.200 54.200 54.551 -0.351 RESID 97 (K): CB 33.100 33.100 33.756 -0.656 RESID 97 (K): H 7.870 7.870 8.049 -0.179 RESID 98 (M): N 127.000 127.000 126.134 0.866 RESID 98 (M): HA 3.780 3.780 4.039 -0.259 RESID 98 (M): C 177.700 177.700 176.749 0.951 RESID 98 (M): CA 56.100 56.100 55.994 0.106 RESID 98 (M): CB 34.700 34.700 32.469 2.231 RESID 98 (M): H 9.280 9.280 9.071 0.209 RESID 99 (V): N 103.700 103.700 127.698 -23.998 RESID 99 (V): HA 3.730 3.730 3.508 0.222 RESID 99 (V): C 177.200 177.200 177.745 -0.545 RESID 99 (V): CA 66.100 66.100 66.196 -0.096 RESID 99 (V): CB 32.400 32.400 31.104 1.296 RESID 99 (V): H 10.190 10.190 8.889 1.301 RESID 100 (N): N 108.600 108.600 117.079 -8.479 RESID 100 (N): HA 4.080 4.080 4.278 -0.198 RESID 100 (N): C 174.200 174.200 177.153 -2.953 RESID 100 (N): CA 57.200 57.200 57.147 0.053 RESID 100 (N): CB 34.700 34.700 37.870 -3.170 RESID 100 (N): H 9.670 9.670 8.002 1.668 RESID 101 (E): N 112.800 112.800 120.469 -7.669 RESID 101 (E): HA 3.660 3.660 3.952 -0.292 RESID 101 (E): C 176.100 176.100 178.122 -2.022 RESID 101 (E): CA 59.800 59.800 59.434 0.366 RESID 101 (E): CB 30.200 30.200 29.477 0.723 RESID 101 (E): H 6.150 6.150 7.477 -1.327 RESID 102 (A): N 122.600 122.600 122.915 -0.315 RESID 102 (A): HA 4.070 4.070 4.099 -0.029 RESID 102 (A): C 179.800 179.800 180.144 -0.344 RESID 102 (A): CA 55.300 55.300 55.270 0.030 RESID 102 (A): CB 17.900 17.900 18.226 -0.326 RESID 102 (A): H 7.810 7.810 8.265 -0.455 RESID 103 (L): N 116.100 116.100 118.332 -2.232 RESID 103 (L): HA 3.280 3.280 4.127 -0.847 RESID 103 (L): C 178.900 178.900 179.154 -0.254 RESID 103 (L): CA 57.800 57.800 58.037 -0.237 RESID 103 (L): CB 45.500 45.500 41.616 3.884 RESID 103 (L): H 8.070 8.070 8.516 -0.446 RESID 104 (V): N 116.600 116.600 119.128 -2.528 RESID 104 (V): HA 3.870 3.870 4.129 -0.259 RESID 104 (V): C 180.300 180.300 179.154 1.146 RESID 104 (V): CA 65.000 65.000 66.259 -1.259 RESID 104 (V): CB 32.000 32.000 31.840 0.160 RESID 104 (V): H 6.890 6.890 7.664 -0.774 RESID 105 (R): N 122.400 122.400 117.363 5.037 RESID 105 (R): HA 4.130 4.130 4.514 -0.384 RESID 105 (R): C 176.000 176.000 177.739 -1.739 RESID 105 (R): CA 57.000 57.000 57.729 -0.729 RESID 105 (R): CB 28.300 28.300 29.718 -1.417 RESID 105 (R): H 9.140 9.140 8.479 0.661 RESID 106 (Q): N 112.000 112.000 118.969 -6.969 RESID 106 (Q): HA 4.320 4.320 4.407 -0.086 RESID 106 (Q): C 175.600 175.600 175.492 0.108 RESID 106 (Q): CA 53.800 53.800 54.657 -0.858 RESID 106 (Q): CB 28.300 28.300 29.808 -1.508 RESID 106 (Q): H 7.120 7.120 7.832 -0.712 RESID 107 (G): N 107.100 107.100 107.021 0.079 RESID 107 (G): C 172.400 172.400 174.321 -1.921 RESID 107 (G): CA 46.300 46.300 46.076 0.224 RESID 107 (G): H 8.080 8.080 7.842 0.238 RESID 108 (L): N 115.100 115.100 118.583 -3.483 RESID 108 (L): HA 4.300 4.300 4.598 -0.298 RESID 108 (L): C 172.500 172.500 174.810 -2.310 RESID 108 (L): CA 53.300 53.300 54.211 -0.911 RESID 108 (L): CB 43.500 43.500 42.731 0.769 RESID 108 (L): H 7.810 7.810 8.717 -0.907 RESID 109 (A): N 112.900 112.900 119.144 -6.244 RESID 109 (A): HA 4.500 4.500 4.841 -0.341 RESID 109 (A): C 174.800 174.800 175.735 -0.935 RESID 109 (A): CA 49.900 49.900 51.148 -1.248 RESID 109 (A): CB 24.900 24.900 22.059 2.841 RESID 109 (A): H 6.950 6.950 7.457 -0.507 RESID 110 (K): N 117.700 117.700 120.377 -2.677 RESID 110 (K): HA 5.120 5.120 4.850 0.270 RESID 110 (K): C 175.800 175.800 175.840 -0.040 RESID 110 (K): CA 53.800 53.800 54.382 -0.582 RESID 110 (K): CB 35.300 35.300 35.037 0.263 RESID 110 (K): H 7.890 7.890 8.643 -0.753 RESID 111 (V): N 123.100 123.100 122.076 1.024 RESID 111 (V): HA 4.630 4.630 4.512 0.118 RESID 111 (V): C 176.500 176.500 175.507 0.993 RESID 111 (V): CA 63.100 63.100 61.851 1.249 RESID 111 (V): CB 30.600 30.600 30.591 0.009 RESID 111 (V): H 9.180 9.180 9.282 -0.102 RESID 112 (A): N 131.500 131.500 130.863 0.637 RESID 112 (A): HA 4.150 4.150 4.611 -0.461 RESID 112 (A): C 173.300 173.300 175.933 -2.633 RESID 112 (A): CA 51.300 51.300 50.173 1.127 RESID 112 (A): CB 23.900 23.900 21.385 2.515 RESID 112 (A): H 8.000 8.000 8.391 -0.391 RESID 114 (V): N 123.100 123.100 123.921 -0.821 RESID 114 (V): HA 3.550 3.550 4.212 -0.662 RESID 114 (V): C 174.600 174.600 175.864 -1.264 RESID 114 (V): CA 62.000 62.000 61.843 0.157 RESID 114 (V): CB 30.300 30.300 32.656 -2.356 RESID 114 (V): H 7.480 7.480 8.367 -0.887 RESID 115 (Y): N 130.100 130.100 129.616 0.484 RESID 115 (Y): HA 4.940 4.940 4.573 0.367 RESID 115 (Y): C 175.700 175.700 174.797 0.903 RESID 115 (Y): CA 54.900 54.900 57.306 -2.406 RESID 115 (Y): CB 38.200 38.200 38.211 -0.011 RESID 115 (Y): H 8.970 8.970 8.711 0.259 RESID 116 (K): N 125.400 125.400 128.453 -3.053 RESID 116 (K): HA 3.940 3.940 4.446 -0.506 RESID 116 (K): C 175.100 175.100 175.166 -0.066 RESID 116 (K): CA 56.400 56.400 54.599 1.801 RESID 116 (K): CB 31.600 31.600 32.022 -0.422 RESID 116 (K): H 8.770 8.770 8.166 0.604 RESID 117 (P): HA 4.620 4.620 4.549 0.071 RESID 117 (P): C 175.600 175.600 175.813 -0.213 RESID 117 (P): CA 64.100 64.100 62.899 1.201 RESID 117 (P): CB 32.600 32.600 31.801 0.799 RESID 118 (N): N 128.800 128.800 121.014 7.786 RESID 118 (N): HA 5.310 5.310 5.077 0.233 RESID 118 (N): C 174.500 174.500 174.208 0.292 RESID 118 (N): CA 51.600 51.600 53.312 -1.712 RESID 118 (N): CB 36.200 36.200 37.166 -0.966 RESID 118 (N): H 8.710 8.710 7.701 1.009 RESID 119 (N): N 117.600 117.600 117.219 0.381 RESID 119 (N): HA 5.020 5.020 4.939 0.081 RESID 119 (N): C 177.500 177.500 176.111 1.389 RESID 119 (N): CA 51.900 51.900 53.028 -1.128 RESID 119 (N): CB 39.100 39.100 39.776 -0.676 RESID 119 (N): H 8.120 8.120 8.078 0.042 RESID 120 (T): N 124.400 124.400 118.788 5.612 RESID 120 (T): HA 3.850 3.850 4.104 -0.254 RESID 120 (T): C 176.400 176.400 175.052 1.348 RESID 120 (T): CA 69.100 69.100 66.903 2.197 RESID 120 (T): CB 66.800 66.800 68.879 -2.079 RESID 120 (T): H 10.730 10.730 8.362 2.368 RESID 121 (H): N 113.400 113.400 118.908 -5.508 RESID 121 (H): HA 5.420 5.420 4.789 0.631 RESID 121 (H): C 174.800 174.800 175.660 -0.860 RESID 121 (H): CA 53.900 53.900 54.865 -0.965 RESID 121 (H): CB 29.400 29.400 29.564 -0.164 RESID 121 (H): H 6.860 6.860 7.765 -0.905 RESID 122 (E): N 120.200 120.200 120.592 -0.392 RESID 122 (E): HA 3.700 3.700 4.004 -0.304 RESID 122 (E): C 177.200 177.200 178.209 -1.009 RESID 122 (E): CA 61.200 61.200 59.841 1.359 RESID 122 (E): CB 29.900 29.900 29.203 0.698 RESID 122 (E): H 7.540 7.540 7.907 -0.367 RESID 123 (Q): N 117.200 117.200 118.099 -0.899 RESID 123 (Q): HA 3.970 3.970 4.119 -0.149 RESID 123 (Q): C 178.600 178.600 178.038 0.562 RESID 123 (Q): CA 59.500 59.500 58.273 1.227 RESID 123 (Q): CB 27.100 27.100 28.021 -0.921 RESID 123 (Q): H 8.920 8.920 8.157 0.763 RESID 124 (L): N 122.000 122.000 121.771 0.229 RESID 124 (L): HA 4.090 4.090 4.092 -0.002 RESID 124 (L): C 179.100 179.100 178.766 0.334 RESID 124 (L): CA 58.600 58.600 57.257 1.343 RESID 124 (L): CB 42.000 42.000 41.184 0.816 RESID 124 (L): H 7.940 7.940 7.826 0.114 RESID 125 (L): N 118.900 118.900 118.278 0.622 RESID 125 (L): HA 4.000 4.000 3.972 0.028 RESID 125 (L): C 179.200 179.200 179.248 -0.048 RESID 125 (L): CA 58.900 58.900 57.926 0.974 RESID 125 (L): CB 41.100 41.100 41.339 -0.239 RESID 125 (L): H 8.030 8.030 8.332 -0.302 RESID 126 (R): N 118.800 118.800 119.606 -0.806 RESID 126 (R): HA 4.030 4.030 3.959 0.071 RESID 126 (R): C 179.700 179.700 178.507 1.193 RESID 126 (R): CA 60.600 60.600 59.992 0.608 RESID 126 (R): CB 29.100 29.100 30.087 -0.987 RESID 126 (R): H 9.010 9.010 8.094 0.916 RESID 127 (K): N 122.700 122.700 119.747 2.953 RESID 127 (K): HA 4.150 4.150 4.067 0.083 RESID 127 (K): C 179.800 179.800 178.990 0.810 RESID 127 (K): CA 60.100 60.100 59.059 1.041 RESID 127 (K): CB 31.700 31.700 31.355 0.345 RESID 127 (K): H 8.160 8.160 7.972 0.188 RESID 128 (S): N 118.300 118.300 117.092 1.208 RESID 128 (S): HA 4.320 4.320 4.168 0.152 RESID 128 (S): C 175.500 175.500 176.000 -0.500 RESID 128 (S): CA 63.600 63.600 62.082 1.518 RESID 128 (S): CB 62.600 62.600 62.896 -0.296 RESID 128 (S): H 7.830 7.830 7.595 0.235 RESID 129 (E): N 125.200 125.200 123.243 1.957 RESID 129 (E): HA 3.900 3.900 4.058 -0.158 RESID 129 (E): C 177.400 177.400 178.213 -0.813 RESID 129 (E): CA 59.200 59.200 59.318 -0.117 RESID 129 (E): CB 30.900 30.900 29.739 1.161 RESID 129 (E): H 8.580 8.580 8.203 0.378 RESID 130 (A): N 119.500 119.500 121.749 -2.249 RESID 130 (A): HA 3.850 3.850 3.851 -0.001 RESID 130 (A): C 181.000 181.000 179.949 1.051 RESID 130 (A): CA 55.000 55.000 55.206 -0.206 RESID 130 (A): CB 17.600 17.600 17.920 -0.320 RESID 130 (A): H 7.950 7.950 8.221 -0.271 RESID 131 (Q): N 118.600 118.600 118.370 0.230 RESID 131 (Q): HA 3.990 3.990 3.933 0.057 RESID 131 (Q): C 177.200 177.200 178.425 -1.225 RESID 131 (Q): CA 58.800 58.800 58.677 0.123 RESID 131 (Q): CB 28.000 28.000 28.478 -0.478 RESID 131 (Q): H 7.520 7.520 7.768 -0.248 RESID 132 (A): N 123.100 123.100 121.725 1.375 RESID 132 (A): HA 3.930 3.930 4.008 -0.078 RESID 132 (A): C 179.500 179.500 179.255 0.245 RESID 132 (A): CA 55.600 55.600 55.035 0.565 RESID 132 (A): CB 18.400 18.400 18.439 -0.039 RESID 132 (A): H 8.000 8.000 8.134 -0.134 RESID 133 (K): N 117.200 117.200 118.056 -0.856 RESID 133 (K): HA 3.450 3.450 3.221 0.229 RESID 133 (K): C 180.800 180.800 179.459 1.341 RESID 133 (K): CA 59.500 59.500 59.173 0.327 RESID 133 (K): CB 32.200 32.200 31.947 0.253 RESID 133 (K): H 8.170 8.170 7.891 0.279 RESID 134 (K): N 122.600 122.600 118.542 4.058 RESID 134 (K): HA 3.960 3.960 4.044 -0.084 RESID 134 (K): C 178.700 178.700 178.580 0.120 RESID 134 (K): CA 59.200 59.200 58.849 0.351 RESID 134 (K): CB 32.200 32.200 32.169 0.031 RESID 134 (K): H 7.830 7.830 7.882 -0.052 RESID 135 (E): N 116.500 116.500 117.959 -1.459 RESID 135 (E): HA 4.030 4.030 4.338 -0.308 RESID 135 (E): C 174.500 174.500 175.581 -1.081 RESID 135 (E): CA 56.700 56.700 55.823 0.877 RESID 135 (E): CB 29.700 29.700 29.676 0.024 RESID 135 (E): H 7.680 7.680 7.621 0.059 RESID 136 (K): N 116.800 116.800 116.749 0.051 RESID 136 (K): HA 3.540 3.540 3.955 -0.415 RESID 136 (K): C 175.000 175.000 175.977 -0.977 RESID 136 (K): CA 56.800 56.800 56.803 -0.003 RESID 136 (K): CB 28.800 28.800 29.421 -0.621 RESID 136 (K): H 7.820 7.820 7.524 0.296 RESID 137 (L): N 117.000 117.000 118.479 -1.479 RESID 137 (L): HA 4.190 4.190 4.192 -0.002 RESID 137 (L): C 178.500 178.500 178.313 0.187 RESID 137 (L): CA 55.000 55.000 55.214 -0.214 RESID 137 (L): CB 44.000 44.000 42.471 1.529 RESID 137 (L): H 7.650 7.650 7.982 -0.332 RESID 138 (N): N 118.700 118.700 118.851 -0.151 RESID 138 (N): HA 3.730 3.730 4.262 -0.532 RESID 138 (N): C 176.300 176.300 177.439 -1.139 RESID 138 (N): CA 56.600 56.600 55.856 0.744 RESID 138 (N): CB 38.700 38.700 38.145 0.555 RESID 138 (N): H 9.050 9.050 8.959 0.091 RESID 139 (I): N 123.800 123.800 113.483 10.317 RESID 139 (I): HA 3.380 3.380 4.057 -0.677 RESID 139 (I): C 176.700 176.700 176.116 0.584 RESID 139 (I): CA 65.700 65.700 62.457 3.243 RESID 139 (I): CB 37.000 37.000 37.551 -0.551 RESID 139 (I): H 8.350 8.350 7.221 1.129 RESID 140 (W): N 119.700 119.700 119.701 -0.001 RESID 140 (W): HA 4.940 4.940 4.758 0.182 RESID 140 (W): C 176.200 176.200 176.661 -0.461 RESID 140 (W): CA 54.900 54.900 56.966 -2.066 RESID 140 (W): CB 30.000 30.000 30.101 -0.101 RESID 140 (W): H 7.850 7.850 8.223 -0.373 RESID 141 (S): N 116.100 116.100 115.444 0.656 RESID 141 (S): HA 4.220 4.220 4.535 -0.315 RESID 141 (S): C 175.200 175.200 175.121 0.079 RESID 141 (S): CA 59.800 59.800 57.511 2.289 RESID 141 (S): CB 64.600 64.600 63.893 0.707 RESID 141 (S): H 8.080 8.080 7.667 0.413 RESID 142 (E): N 121.200 121.200 120.148 1.052 RESID 142 (E): HA 4.430 4.430 4.136 0.294 RESID 142 (E): C 176.200 176.200 176.689 -0.489 RESID 142 (E): CA 56.100 56.100 58.679 -2.579 RESID 142 (E): CB 30.500 30.500 29.810 0.690 RESID 142 (E): H 8.020 8.020 8.719 -0.699 RESID 143 (D): N 121.400 121.400 117.587 3.813 RESID 143 (D): HA 4.620 4.620 4.584 0.036 RESID 143 (D): C 176.100 176.100 175.722 0.378 RESID 143 (D): CA 54.800 54.800 54.377 0.423 RESID 143 (D): CB 41.200 41.200 40.865 0.335 RESID 143 (D): H 8.370 8.370 8.112 0.258 RESID 144 (N): N 119.300 119.300 125.389 -6.089 RESID 144 (N): HA 4.760 4.760 4.612 0.148 RESID 144 (N): C 175.200 175.200 175.501 -0.301 RESID 144 (N): CA 53.200 53.200 54.536 -1.336 RESID 144 (N): CB 39.000 39.000 39.410 -0.410 RESID 144 (N): H 8.400 8.400 8.037 0.363 RESID 145 (A): N 124.300 124.300 120.804 3.496 RESID 145 (A): HA 4.310 4.310 4.547 -0.237 RESID 145 (A): C 177.700 177.700 175.700 2.000 RESID 145 (A): CA 53.300 53.300 51.672 1.628 RESID 145 (A): CB 19.200 19.200 19.777 -0.577 RESID 145 (A): H 8.240 8.240 8.333 -0.093 RESID 146 (D): N 119.200 119.200 118.909 0.291 RESID 146 (D): HA 4.670 4.670 4.788 -0.118 RESID 146 (D): C 176.400 176.400 175.679 0.721 RESID 146 (D): CA 54.400 54.400 53.349 1.051 RESID 146 (D): CB 41.200 41.200 42.526 -1.326 RESID 146 (D): H 8.340 8.340 7.989 0.351 RESID 147 (S): N 116.100 116.100 119.840 -3.740 RESID 147 (S): HA 4.450 4.450 4.564 -0.114 RESID 147 (S): C 175.200 175.200 174.760 0.440 RESID 147 (S): CA 58.900 58.900 58.750 0.150 RESID 147 (S): CB 64.100 64.100 63.649 0.451 RESID 147 (S): H 8.220 8.220 8.720 -0.500 RESID 148 (G): N 111.200 111.200 110.073 1.127 RESID 148 (G): C 173.400 173.400 172.458 0.942 RESID 148 (G): CA 45.500 45.500 45.549 -0.049 RESID 148 (G): H 8.470 8.470 8.695 -0.225 N HA C CA CB H RESID 3 (S): 2.289 0.400 ----- 0.452 4.925 0.835 RESID 4 (T): ----- -0.076 0.397 -0.553 2.283 ----- RESID 5 (K): -3.090 -0.149 0.995 1.587 -1.899 0.641 RESID 6 (K): 1.785 -0.017 -0.252 -0.125 0.830 -0.270 RESID 7 (L): 2.196 -0.132 -0.742 0.065 -1.005 0.283 RESID 8 (H): 2.036 0.000 -0.252 0.771 -0.299 0.205 RESID 9 (K): -0.032 0.109 -0.421 -0.047 1.008 -0.156 RESID 10 (E): 0.404 0.093 -0.983 0.246 1.097 0.467 RESID 11 (P): ----- 0.298 -0.101 0.120 0.784 ----- RESID 12 (A): -5.401 -0.277 -0.279 1.052 1.338 -0.518 RESID 13 (T): -6.296 -0.032 0.808 -0.529 -0.425 -0.172 RESID 14 (L): -2.883 -0.040 0.830 0.717 -0.022 0.351 RESID 15 (I): -0.419 0.069 -0.051 2.038 -0.418 -0.159 RESID 16 (K): -4.263 -0.144 -0.517 1.575 -1.582 -0.269 RESID 17 (A): 2.441 -0.359 -1.237 0.579 -0.919 0.868 RESID 18 (I): -1.087 0.090 -1.139 0.026 -1.069 -0.030 RESID 19 (D): 3.497 0.072 0.430 -0.275 -1.503 0.058 RESID 20 (G): -10.110 ----- -1.207 0.372 ----- -0.158 RESID 21 (D): -13.605 0.277 -0.586 -4.867 -0.951 -0.522 RESID 22 (T): -2.172 0.100 0.266 -0.760 1.634 -0.038 RESID 23 (V): -1.319 -0.153 -1.193 0.706 0.939 -0.264 RESID 24 (K): 4.112 0.224 0.417 0.386 -0.477 0.377 RESID 25 (L): 4.402 0.239 -0.243 0.138 0.306 0.437 RESID 26 (M): 2.433 0.077 0.799 -0.792 -2.132 0.629 RESID 27 (Y): 0.319 0.100 -1.324 0.316 1.251 -0.242 RESID 28 (K): -0.841 -0.119 0.899 -0.022 -0.627 -0.087 RESID 29 (G): -0.419 ----- -0.884 0.549 ----- -0.034 RESID 30 (Q): -1.240 0.096 -0.273 0.059 1.792 -0.177 RESID 31 (P): ----- -0.117 1.228 -0.439 0.141 ----- RESID 32 (M): 0.073 -0.238 0.253 0.975 -0.203 0.189 RESID 33 (T): 1.505 -0.467 -1.280 0.775 -0.286 0.192 RESID 34 (F): -0.497 -0.138 -0.534 0.288 -0.930 0.030 RESID 35 (R): 0.343 -0.199 0.346 -2.829 -0.859 0.834 RESID 38 (L): ----- 0.021 -1.770 0.325 -1.758 ----- RESID 39 (V): -8.389 0.306 0.923 -0.758 1.296 -0.824 RESID 40 (D): 0.821 -0.086 -1.353 0.398 0.496 0.044 RESID 41 (T): 0.293 -0.255 ----- -1.132 -0.284 -0.701 RESID 42 (P): ----- 0.007 ----- -1.301 0.256 ----- RESID 50 (G): ----- ----- 5.848 ----- ----- ----- RESID 51 (V): -2.375 -0.302 4.008 2.139 ----- -0.143 RESID 54 (Y): ----- ----- -0.132 ----- ----- ----- RESID 55 (G): 0.576 ----- 2.613 5.476 ----- 0.606 RESID 57 (E): ----- -0.194 1.897 4.308 ----- ----- RESID 58 (A): 1.711 0.028 -1.440 0.697 -0.059 0.705 RESID 59 (S): -3.550 -0.393 0.774 0.219 0.242 0.372 RESID 60 (A): -1.495 -0.055 -0.089 0.804 -0.291 0.262 RESID 61 (F): 2.223 -0.196 0.877 1.015 0.563 -0.539 RESID 62 (T): 4.292 -0.178 -1.138 0.808 0.054 0.022 RESID 63 (K): -1.826 -0.329 -1.523 0.655 0.864 0.108 RESID 64 (K): -2.319 -0.008 -0.470 -0.259 -0.517 0.006 RESID 65 (M): -0.040 -0.260 0.845 1.272 -0.365 0.113 RESID 66 (V): -6.072 0.261 -0.011 -0.447 -0.399 0.638 RESID 67 (E): 2.403 -0.164 0.451 0.785 -0.703 0.712 RESID 68 (N): -2.548 -0.024 -0.136 -0.167 0.060 -0.393 RESID 69 (A): -1.687 0.288 0.691 -0.880 -0.088 -0.429 RESID 70 (K): 3.335 0.219 1.050 0.374 -0.885 1.488 RESID 71 (K): 2.468 0.135 0.083 -0.155 1.558 1.542 RESID 72 (I): 2.275 0.183 0.167 -1.569 -1.337 -0.040 RESID 73 (E): -3.993 -0.001 -0.447 -0.904 2.375 -0.270 RESID 74 (V): -1.758 -0.124 -0.257 -0.132 1.952 0.309 RESID 75 (E): -1.839 0.084 0.204 0.319 3.890 -0.237 RESID 76 (F): -0.593 -0.143 -0.369 0.969 -0.588 0.166 RESID 77 (D): 1.400 0.311 0.933 -1.795 -0.674 0.558 RESID 78 (K): 1.195 -0.192 -0.355 -0.210 0.825 1.678 RESID 79 (G): 2.798 ----- -0.629 -0.265 ----- 0.914 RESID 80 (Q): 4.669 -0.548 1.228 1.944 -2.658 -0.134 RESID 81 (R): 1.332 0.259 1.196 0.284 0.758 0.068 RESID 82 (T): 0.063 0.616 1.198 -1.111 0.255 -0.062 RESID 83 (D): -0.101 0.204 0.991 -1.274 -0.576 -0.201 RESID 85 (Y): 1.868 0.297 0.158 -1.985 -0.886 -0.516 RESID 86 (G): 1.996 ----- 0.846 0.641 ----- 0.136 RESID 87 (R): 1.957 -0.395 0.248 2.066 -0.380 1.288 RESID 88 (G): -2.608 ----- -1.014 0.258 ----- 0.084 RESID 89 (L): -1.673 0.602 -0.557 -1.085 1.525 -0.324 RESID 90 (A): -4.133 0.222 1.171 0.657 1.505 -0.333 RESID 91 (Y): 2.674 -0.009 -1.086 -0.579 -1.081 0.172 RESID 92 (I): -2.336 0.310 -1.516 -1.898 -0.299 -1.468 RESID 93 (Y): -0.987 -0.039 -0.620 0.423 1.243 0.201 RESID 94 (A): -1.186 0.362 -1.222 -0.176 1.230 0.057 RESID 95 (D): 1.150 0.167 -0.242 0.941 -0.755 0.489 RESID 96 (G): -1.584 ----- -0.286 0.154 ----- 0.499 RESID 97 (K): -0.962 -0.025 0.829 -0.351 -0.656 -0.179 RESID 98 (M): 0.866 -0.259 0.951 0.106 2.231 0.209 RESID 99 (V): -23.998 0.222 -0.545 -0.096 1.296 1.301 RESID 100 (N): -8.479 -0.198 -2.953 0.053 -3.170 1.668 RESID 101 (E): -7.669 -0.292 -2.022 0.366 0.723 -1.327 RESID 102 (A): -0.315 -0.029 -0.344 0.030 -0.326 -0.455 RESID 103 (L): -2.232 -0.847 -0.254 -0.237 3.884 -0.446 RESID 104 (V): -2.528 -0.259 1.146 -1.259 0.160 -0.774 RESID 105 (R): 5.037 -0.384 -1.739 -0.729 -1.417 0.661 RESID 106 (Q): -6.969 -0.086 0.108 -0.858 -1.508 -0.712 RESID 107 (G): 0.079 ----- -1.921 0.224 ----- 0.238 RESID 108 (L): -3.483 -0.298 -2.310 -0.911 0.769 -0.907 RESID 109 (A): -6.244 -0.341 -0.935 -1.248 2.841 -0.507 RESID 110 (K): -2.677 0.270 -0.040 -0.582 0.263 -0.753 RESID 111 (V): 1.024 0.118 0.993 1.249 0.009 -0.102 RESID 112 (A): 0.637 -0.461 -2.633 1.127 2.515 -0.391 RESID 114 (V): -0.821 -0.662 -1.264 0.157 -2.356 -0.887 RESID 115 (Y): 0.484 0.367 0.903 -2.406 -0.011 0.259 RESID 116 (K): -3.053 -0.506 -0.066 1.801 -0.422 0.604 RESID 117 (P): ----- 0.071 -0.213 1.201 0.799 ----- RESID 118 (N): 7.786 0.233 0.292 -1.712 -0.966 1.009 RESID 119 (N): 0.381 0.081 1.389 -1.128 -0.676 0.042 RESID 120 (T): 5.612 -0.254 1.348 2.197 -2.079 2.368 RESID 121 (H): -5.508 0.631 -0.860 -0.965 -0.164 -0.905 RESID 122 (E): -0.392 -0.304 -1.009 1.359 0.698 -0.367 RESID 123 (Q): -0.899 -0.149 0.562 1.227 -0.921 0.763 RESID 124 (L): 0.229 -0.002 0.334 1.343 0.816 0.114 RESID 125 (L): 0.622 0.028 -0.048 0.974 -0.239 -0.302 RESID 126 (R): -0.806 0.071 1.193 0.608 -0.987 0.916 RESID 127 (K): 2.953 0.083 0.810 1.041 0.345 0.188 RESID 128 (S): 1.208 0.152 -0.500 1.518 -0.296 0.235 RESID 129 (E): 1.957 -0.158 -0.813 -0.117 1.161 0.378 RESID 130 (A): -2.249 -0.001 1.051 -0.206 -0.320 -0.271 RESID 131 (Q): 0.230 0.057 -1.225 0.123 -0.478 -0.248 RESID 132 (A): 1.375 -0.078 0.245 0.565 -0.039 -0.134 RESID 133 (K): -0.856 0.229 1.341 0.327 0.253 0.279 RESID 134 (K): 4.058 -0.084 0.120 0.351 0.031 -0.052 RESID 135 (E): -1.459 -0.308 -1.081 0.877 0.024 0.059 RESID 136 (K): 0.051 -0.415 -0.977 -0.003 -0.621 0.296 RESID 137 (L): -1.479 -0.002 0.187 -0.214 1.529 -0.332 RESID 138 (N): -0.151 -0.532 -1.139 0.744 0.555 0.091 RESID 139 (I): 10.317 -0.677 0.584 3.243 -0.551 1.129 RESID 140 (W): -0.001 0.182 -0.461 -2.066 -0.101 -0.373 RESID 141 (S): 0.656 -0.315 0.079 2.289 0.707 0.413 RESID 142 (E): 1.052 0.294 -0.489 -2.579 0.690 -0.699 RESID 143 (D): 3.813 0.036 0.378 0.423 0.335 0.258 RESID 144 (N): -6.089 0.148 -0.301 -1.336 -0.410 0.363 RESID 145 (A): 3.496 -0.237 2.000 1.628 -0.577 -0.093 RESID 146 (D): 0.291 -0.118 0.721 1.051 -1.326 0.351 RESID 147 (S): -3.740 -0.114 0.440 0.150 0.451 -0.500 RESID 148 (G): 1.127 ----- 0.942 -0.049 ----- -0.225 DATA CS_STAT_INFO N RMS: 4.121 ppm Count: 124 Average Difference: 0.530 +/- 4.103 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 140 Average Difference: 0.020 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 130 Average Difference: 0.018 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 131 Average Difference: -0.152 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 120 Average Difference: -0.102 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 124 Average Difference: -0.098 +/- 0.605 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 120.300 120.300 115.464 4.836 RESID 2 (T): HA 4.430 4.430 4.439 -0.009 RESID 2 (T): C 174.400 174.400 174.367 0.033 RESID 2 (T): CA 62.100 62.100 64.315 -2.215 RESID 2 (T): CB 69.900 69.900 68.973 0.927 RESID 2 (T): H 8.320 8.320 8.380 -0.060 RESID 3 (S): N 118.700 118.700 115.161 3.539 RESID 3 (S): HA 5.000 5.000 4.612 0.388 RESID 3 (S): CA 58.400 58.400 57.613 0.787 RESID 3 (S): CB 68.800 68.800 65.219 3.581 RESID 3 (S): H 8.520 8.520 7.677 0.843 RESID 4 (T): HA 4.380 4.380 4.398 -0.018 RESID 4 (T): C 174.400 174.400 175.213 -0.813 RESID 4 (T): CA 62.000 62.000 62.078 -0.078 RESID 4 (T): CB 69.700 69.700 70.088 -0.388 RESID 5 (K): N 124.000 124.000 127.075 -3.075 RESID 5 (K): HA 4.370 4.370 4.178 0.192 RESID 5 (K): C 176.100 176.100 176.542 -0.442 RESID 5 (K): CA 56.500 56.500 56.880 -0.381 RESID 5 (K): CB 32.900 32.900 33.090 -0.190 RESID 5 (K): H 8.320 8.320 8.756 -0.436 RESID 6 (K): N 122.500 122.500 116.496 6.004 RESID 6 (K): HA 4.400 4.400 3.967 0.433 RESID 6 (K): C 176.200 176.200 174.980 1.220 RESID 6 (K): CA 55.900 55.900 57.930 -2.030 RESID 6 (K): CB 33.600 33.600 31.372 2.228 RESID 6 (K): H 8.220 8.220 7.692 0.528 RESID 7 (L): N 122.200 122.200 117.712 4.488 RESID 7 (L): HA 4.550 4.550 5.728 -1.178 RESID 7 (L): C 176.600 176.600 176.092 0.508 RESID 7 (L): CA 54.800 54.800 53.869 0.931 RESID 7 (L): CB 41.500 41.500 43.930 -2.430 RESID 7 (L): H 8.340 8.340 8.146 0.194 RESID 8 (H): N 119.200 119.200 117.601 1.599 RESID 8 (H): HA 4.990 4.990 4.960 0.030 RESID 8 (H): C 173.700 173.700 174.230 -0.530 RESID 8 (H): CA 55.300 55.300 54.173 1.127 RESID 8 (H): CB 32.200 32.200 32.514 -0.314 RESID 8 (H): H 8.860 8.860 8.517 0.343 RESID 9 (K): N 124.000 124.000 124.505 -0.505 RESID 9 (K): HA 4.840 4.840 4.781 0.059 RESID 9 (K): C 176.400 176.400 176.229 0.171 RESID 9 (K): CA 55.700 55.700 55.821 -0.121 RESID 9 (K): CB 34.700 34.700 33.281 1.419 RESID 9 (K): H 8.480 8.480 8.673 -0.193 RESID 10 (E): N 123.100 123.100 124.299 -1.199 RESID 10 (E): HA 5.060 5.060 5.042 0.018 RESID 10 (E): C 173.200 173.200 174.335 -1.135 RESID 10 (E): CA 53.400 53.400 52.915 0.485 RESID 10 (E): CB 33.000 33.000 32.190 0.810 RESID 10 (E): H 9.390 9.390 9.087 0.303 RESID 11 (P): HA 4.900 4.900 4.879 0.021 RESID 11 (P): C 175.400 175.400 175.683 -0.283 RESID 11 (P): CA 63.100 63.100 62.750 0.350 RESID 11 (P): CB 33.000 33.000 32.503 0.497 RESID 12 (A): N 119.700 119.700 123.284 -3.584 RESID 12 (A): HA 4.990 4.990 5.158 -0.168 RESID 12 (A): C 175.400 175.400 175.513 -0.113 RESID 12 (A): CA 51.600 51.600 51.073 0.527 RESID 12 (A): CB 24.600 24.600 23.239 1.361 RESID 12 (A): H 8.070 8.070 8.814 -0.744 RESID 13 (T): N 109.100 109.100 114.159 -5.059 RESID 13 (T): HA 4.700 4.700 4.689 0.011 RESID 13 (T): C 174.000 174.000 173.227 0.773 RESID 13 (T): CA 60.700 60.700 61.712 -1.012 RESID 13 (T): CB 71.600 71.600 72.347 -0.747 RESID 13 (T): H 8.090 8.090 8.041 0.049 RESID 14 (L): N 125.200 125.200 127.435 -2.235 RESID 14 (L): HA 4.140 4.140 4.179 -0.039 RESID 14 (L): C 176.700 176.700 175.792 0.908 RESID 14 (L): CA 56.800 56.800 55.828 0.972 RESID 14 (L): CB 42.900 42.900 42.999 -0.099 RESID 14 (L): H 9.150 9.150 8.701 0.449 RESID 15 (I): N 125.200 125.200 124.005 1.195 RESID 15 (I): HA 4.220 4.220 4.309 -0.089 RESID 15 (I): C 175.900 175.900 176.011 -0.111 RESID 15 (I): CA 64.300 64.300 62.653 1.647 RESID 15 (I): CB 38.700 38.700 39.773 -1.073 RESID 15 (I): H 8.460 8.460 8.791 -0.331 RESID 16 (K): N 114.100 114.100 117.053 -2.953 RESID 16 (K): HA 4.460 4.460 4.561 -0.101 RESID 16 (K): C 174.000 174.000 174.395 -0.395 RESID 16 (K): CA 56.600 56.600 54.743 1.857 RESID 16 (K): CB 35.300 35.300 37.100 -1.800 RESID 16 (K): H 8.050 8.050 8.091 -0.041 RESID 17 (A): N 129.100 129.100 124.723 4.377 RESID 17 (A): HA 4.480 4.480 4.427 0.053 RESID 17 (A): C 175.700 175.700 176.821 -1.121 RESID 17 (A): CA 52.300 52.300 51.572 0.728 RESID 17 (A): CB 18.200 18.200 19.852 -1.652 RESID 17 (A): H 9.470 9.470 8.636 0.834 RESID 18 (I): N 123.500 123.500 122.279 1.221 RESID 18 (I): HA 4.110 4.110 4.261 -0.151 RESID 18 (I): C 175.100 175.100 176.678 -1.578 RESID 18 (I): CA 63.200 63.200 61.902 1.298 RESID 18 (I): CB 37.800 37.800 38.410 -0.610 RESID 18 (I): H 8.070 8.070 8.519 -0.449 RESID 19 (D): N 120.500 120.500 116.083 4.417 RESID 19 (D): HA 4.730 4.730 4.820 -0.090 RESID 19 (D): C 176.800 176.800 177.777 -0.977 RESID 19 (D): CA 53.400 53.400 53.517 -0.117 RESID 19 (D): CB 40.100 40.100 41.276 -1.176 RESID 19 (D): H 8.290 8.290 8.173 0.117 RESID 20 (G): N 103.500 103.500 105.794 -2.294 RESID 20 (G): C 173.300 173.300 175.251 -1.951 RESID 20 (G): CA 47.700 47.700 47.194 0.506 RESID 20 (G): H 8.460 8.460 8.382 0.078 RESID 21 (D): N 111.200 111.200 120.296 -9.096 RESID 21 (D): HA 4.850 4.850 4.778 0.072 RESID 21 (D): C 175.300 175.300 175.509 -0.209 RESID 21 (D): CA 52.100 52.100 54.237 -2.137 RESID 21 (D): CB 40.600 40.600 42.206 -1.606 RESID 21 (D): H 7.640 7.640 8.821 -1.181 RESID 22 (T): N 113.200 113.200 118.391 -5.191 RESID 22 (T): HA 5.700 5.700 5.172 0.528 RESID 22 (T): C 174.000 174.000 173.921 0.079 RESID 22 (T): CA 61.000 61.000 62.579 -1.579 RESID 22 (T): CB 71.800 71.800 69.399 2.401 RESID 22 (T): H 7.610 7.610 8.700 -1.091 RESID 23 (V): N 118.000 118.000 119.898 -1.898 RESID 23 (V): HA 4.620 4.620 4.772 -0.152 RESID 23 (V): C 172.100 172.100 173.275 -1.175 RESID 23 (V): CA 60.100 60.100 59.311 0.789 RESID 23 (V): CB 36.200 36.200 35.242 0.958 RESID 23 (V): H 8.910 8.910 9.355 -0.445 RESID 24 (K): N 127.000 127.000 122.477 4.523 RESID 24 (K): HA 5.440 5.440 5.283 0.157 RESID 24 (K): C 175.200 175.200 175.016 0.184 RESID 24 (K): CA 55.600 55.600 55.003 0.597 RESID 24 (K): CB 34.400 34.400 34.971 -0.571 RESID 24 (K): H 9.470 9.470 8.984 0.486 RESID 25 (L): N 127.000 127.000 122.583 4.417 RESID 25 (L): HA 5.210 5.210 4.979 0.231 RESID 25 (L): C 174.500 174.500 174.649 -0.149 RESID 25 (L): CA 53.100 53.100 53.035 0.065 RESID 25 (L): CB 45.500 45.500 45.197 0.303 RESID 25 (L): H 9.380 9.380 9.275 0.105 RESID 26 (M): N 122.000 122.000 119.861 2.139 RESID 26 (M): HA 4.880 4.880 5.018 -0.138 RESID 26 (M): C 175.100 175.100 174.457 0.643 RESID 26 (M): CA 54.700 54.700 55.295 -0.595 RESID 26 (M): CB 31.400 31.400 33.957 -2.557 RESID 26 (M): H 9.530 9.530 8.930 0.600 RESID 27 (Y): N 129.600 129.600 129.029 0.571 RESID 27 (Y): HA 5.050 5.050 4.943 0.107 RESID 27 (Y): C 173.900 173.900 174.914 -1.014 RESID 27 (Y): CA 57.000 57.000 56.789 0.211 RESID 27 (Y): CB 41.700 41.700 40.835 0.865 RESID 27 (Y): H 9.040 9.040 9.396 -0.356 RESID 28 (K): N 127.600 127.600 127.575 0.025 RESID 28 (K): HA 3.590 3.590 3.708 -0.118 RESID 28 (K): C 176.900 176.900 176.157 0.743 RESID 28 (K): CA 57.100 57.100 56.794 0.306 RESID 28 (K): CB 29.700 29.700 30.447 -0.747 RESID 28 (K): H 9.310 9.310 9.091 0.220 RESID 29 (G): N 102.400 102.400 103.638 -1.238 RESID 29 (G): C 173.600 173.600 173.681 -0.081 RESID 29 (G): CA 45.600 45.600 45.171 0.429 RESID 29 (G): H 8.450 8.450 8.315 0.135 RESID 30 (Q): N 119.300 119.300 119.927 -0.627 RESID 30 (Q): HA 5.030 5.030 4.905 0.125 RESID 30 (Q): C 173.200 173.200 173.508 -0.308 RESID 30 (Q): CA 52.200 52.200 52.102 0.098 RESID 30 (Q): CB 31.200 31.200 29.455 1.745 RESID 30 (Q): H 7.820 7.820 7.909 -0.089 RESID 31 (P): HA 4.880 4.880 4.735 0.145 RESID 31 (P): C 177.400 177.400 175.922 1.478 RESID 31 (P): CA 62.600 62.600 63.231 -0.631 RESID 31 (P): CB 31.900 31.900 31.649 0.251 RESID 32 (M): N 125.700 125.700 125.819 -0.119 RESID 32 (M): HA 4.670 4.670 4.970 -0.299 RESID 32 (M): C 174.600 174.600 174.432 0.168 RESID 32 (M): CA 55.800 55.800 54.713 1.087 RESID 32 (M): CB 37.200 37.200 37.522 -0.322 RESID 32 (M): H 9.570 9.570 9.371 0.199 RESID 33 (T): N 123.600 123.600 122.689 0.911 RESID 33 (T): HA 4.510 4.510 5.055 -0.545 RESID 33 (T): C 173.100 173.100 173.785 -0.685 RESID 33 (T): CA 64.300 64.300 62.585 1.715 RESID 33 (T): CB 68.800 68.800 69.393 -0.593 RESID 33 (T): H 8.990 8.990 8.603 0.387 RESID 34 (F): N 126.100 126.100 127.110 -1.010 RESID 34 (F): HA 4.890 4.890 5.192 -0.302 RESID 34 (F): C 173.400 173.400 173.916 -0.516 RESID 34 (F): CA 57.300 57.300 56.954 0.346 RESID 34 (F): CB 41.900 41.900 42.421 -0.521 RESID 34 (F): H 9.610 9.610 9.568 0.042 RESID 35 (R): N 124.200 124.200 121.794 2.406 RESID 35 (R): HA 5.080 5.080 5.379 -0.299 RESID 35 (R): C 174.600 174.600 173.956 0.644 RESID 35 (R): CA 52.100 52.100 54.408 -2.308 RESID 35 (R): CB 33.600 33.600 35.279 -1.679 RESID 35 (R): H 9.640 9.640 8.970 0.670 RESID 38 (L): HA 4.330 4.330 4.401 -0.071 RESID 38 (L): C 175.200 175.200 176.101 -0.901 RESID 38 (L): CA 56.600 56.600 55.996 0.604 RESID 38 (L): CB 40.100 40.100 42.528 -2.428 RESID 39 (V): N 104.500 104.500 111.191 -6.691 RESID 39 (V): HA 5.580 5.580 5.056 0.524 RESID 39 (V): C 175.600 175.600 174.372 1.228 RESID 39 (V): CA 57.800 57.800 58.663 -0.864 RESID 39 (V): CB 36.400 36.400 36.163 0.237 RESID 39 (V): H 6.920 6.920 7.241 -0.321 RESID 40 (D): N 121.500 121.500 118.923 2.577 RESID 40 (D): HA 5.260 5.260 5.104 0.156 RESID 40 (D): C 174.600 174.600 174.560 0.040 RESID 40 (D): CA 54.100 54.100 53.827 0.273 RESID 40 (D): CB 44.100 44.100 44.471 -0.371 RESID 40 (D): H 8.880 8.880 9.038 -0.158 RESID 41 (T): N 118.700 118.700 115.611 3.089 RESID 41 (T): HA 5.020 5.020 4.941 0.079 RESID 41 (T): CA 58.300 58.300 58.669 -0.369 RESID 41 (T): CB 68.900 68.900 70.040 -1.139 RESID 41 (T): H 8.520 8.520 8.361 0.159 RESID 42 (P): HA 4.440 4.440 4.518 -0.078 RESID 42 (P): CA 62.200 62.200 63.022 -0.822 RESID 42 (P): CB 32.300 32.300 32.083 0.217 RESID 50 (G): C 179.800 179.800 173.771 6.029 RESID 51 (V): N 119.200 119.200 120.063 -0.863 RESID 51 (V): HA 4.160 4.160 4.083 0.077 RESID 51 (V): C 178.600 178.600 175.436 3.164 RESID 51 (V): CA 63.500 63.500 63.431 0.069 RESID 51 (V): H 7.820 7.820 8.363 -0.543 RESID 54 (Y): C 176.300 176.300 173.793 2.507 RESID 55 (G): N 108.900 108.900 110.544 -1.644 RESID 55 (G): C 174.300 174.300 173.230 1.070 RESID 55 (G): CA 48.400 48.400 43.266 5.134 RESID 55 (G): H 8.810 8.810 7.517 1.293 RESID 57 (E): HA 4.010 4.010 3.877 0.133 RESID 57 (E): C 179.500 179.500 177.698 1.802 RESID 57 (E): CA 61.700 61.700 59.602 2.098 RESID 58 (A): N 125.000 125.000 122.122 2.878 RESID 58 (A): HA 4.170 4.170 4.134 0.036 RESID 58 (A): C 178.700 178.700 179.842 -1.142 RESID 58 (A): CA 55.800 55.800 55.090 0.709 RESID 58 (A): CB 18.200 18.200 17.922 0.278 RESID 58 (A): H 8.940 8.940 8.322 0.618 RESID 59 (S): N 111.900 111.900 114.790 -2.890 RESID 59 (S): HA 3.740 3.740 4.377 -0.637 RESID 59 (S): C 177.100 177.100 176.470 0.630 RESID 59 (S): CA 62.000 62.000 61.175 0.825 RESID 59 (S): CB 62.900 62.900 62.840 0.060 RESID 59 (S): H 8.340 8.340 8.217 0.123 RESID 60 (A): N 122.900 122.900 123.831 -0.931 RESID 60 (A): HA 4.070 4.070 4.049 0.021 RESID 60 (A): C 179.100 179.100 179.035 0.065 RESID 60 (A): CA 55.100 55.100 54.964 0.136 RESID 60 (A): CB 18.200 18.200 18.274 -0.074 RESID 60 (A): H 8.440 8.440 7.611 0.829 RESID 61 (F): N 121.700 121.700 119.712 1.988 RESID 61 (F): HA 4.050 4.050 4.195 -0.145 RESID 61 (F): C 178.100 178.100 177.229 0.871 RESID 61 (F): CA 61.800 61.800 60.460 1.340 RESID 61 (F): CB 39.800 39.800 38.954 0.846 RESID 61 (F): H 8.190 8.190 8.806 -0.616 RESID 62 (T): N 120.200 120.200 116.379 3.821 RESID 62 (T): HA 3.560 3.560 3.587 -0.027 RESID 62 (T): C 175.300 175.300 176.242 -0.942 RESID 62 (T): CA 67.600 67.600 67.575 0.025 RESID 62 (T): CB 68.400 68.400 68.411 -0.011 RESID 62 (T): H 8.540 8.540 8.620 -0.080 RESID 63 (K): N 120.000 120.000 121.247 -1.247 RESID 63 (K): HA 3.560 3.560 3.883 -0.323 RESID 63 (K): C 176.800 176.800 178.253 -1.453 RESID 63 (K): CA 60.400 60.400 59.625 0.775 RESID 63 (K): CB 33.300 33.300 32.504 0.796 RESID 63 (K): H 7.910 7.910 7.988 -0.078 RESID 64 (K): N 117.200 117.200 119.797 -2.597 RESID 64 (K): HA 3.940 3.940 4.119 -0.179 RESID 64 (K): C 178.700 178.700 179.355 -0.655 RESID 64 (K): CA 59.200 59.200 59.428 -0.228 RESID 64 (K): CB 31.900 31.900 32.505 -0.605 RESID 64 (K): H 8.000 8.000 8.150 -0.150 RESID 65 (M): N 116.200 116.200 116.120 0.080 RESID 65 (M): HA 3.890 3.890 4.197 -0.307 RESID 65 (M): C 179.200 179.200 178.439 0.761 RESID 65 (M): CA 59.800 59.800 58.598 1.202 RESID 65 (M): CB 32.200 32.200 32.662 -0.462 RESID 65 (M): H 7.680 7.680 7.897 -0.217 RESID 66 (V): N 107.700 107.700 114.370 -6.670 RESID 66 (V): HA 4.150 4.150 3.786 0.364 RESID 66 (V): C 177.500 177.500 177.448 0.052 RESID 66 (V): CA 64.300 64.300 64.702 -0.402 RESID 66 (V): CB 31.100 31.100 31.741 -0.641 RESID 66 (V): H 8.220 8.220 7.757 0.463 RESID 67 (E): N 121.000 121.000 118.774 2.226 RESID 67 (E): HA 3.960 3.960 4.137 -0.177 RESID 67 (E): C 178.000 178.000 177.736 0.264 RESID 67 (E): CA 59.200 59.200 58.666 0.534 RESID 67 (E): CB 29.100 29.100 29.813 -0.713 RESID 67 (E): H 8.750 8.750 8.377 0.373 RESID 68 (N): N 113.400 113.400 115.764 -2.364 RESID 68 (N): HA 4.660 4.660 4.743 -0.083 RESID 68 (N): C 174.600 174.600 174.033 0.567 RESID 68 (N): CA 53.400 53.400 53.821 -0.421 RESID 68 (N): CB 38.900 38.900 39.343 -0.443 RESID 68 (N): H 7.400 7.400 7.787 -0.387 RESID 69 (A): N 121.100 121.100 121.699 -0.599 RESID 69 (A): HA 4.490 4.490 4.297 0.193 RESID 69 (A): C 177.800 177.800 177.506 0.294 RESID 69 (A): CA 51.400 51.400 52.424 -1.024 RESID 69 (A): CB 19.200 19.200 19.226 -0.025 RESID 69 (A): H 6.680 6.680 7.035 -0.355 RESID 70 (K): N 125.700 125.700 122.410 3.290 RESID 70 (K): HA 4.370 4.370 4.253 0.117 RESID 70 (K): C 177.800 177.800 177.483 0.317 RESID 70 (K): CA 57.800 57.800 57.281 0.519 RESID 70 (K): CB 32.000 32.000 33.091 -1.091 RESID 70 (K): H 10.130 10.130 8.521 1.609 RESID 71 (K): N 121.300 121.300 118.863 2.437 RESID 71 (K): HA 4.660 4.660 4.581 0.079 RESID 71 (K): C 174.600 174.600 174.829 -0.229 RESID 71 (K): CA 55.500 55.500 55.640 -0.140 RESID 71 (K): CB 35.400 35.400 33.311 2.089 RESID 71 (K): H 8.920 8.920 7.366 1.554 RESID 72 (I): N 128.900 128.900 127.140 1.760 RESID 72 (I): HA 5.240 5.240 4.993 0.247 RESID 72 (I): C 175.300 175.300 175.053 0.247 RESID 72 (I): CA 58.700 58.700 60.493 -1.793 RESID 72 (I): CB 38.100 38.100 39.108 -1.008 RESID 72 (I): H 8.960 8.960 8.850 0.110 RESID 73 (E): N 123.100 123.100 126.972 -3.872 RESID 73 (E): HA 5.240 5.240 5.312 -0.072 RESID 73 (E): C 174.900 174.900 175.178 -0.278 RESID 73 (E): CA 53.600 53.600 54.465 -0.865 RESID 73 (E): CB 36.200 36.200 34.157 2.043 RESID 73 (E): H 8.810 8.810 9.034 -0.224 RESID 74 (V): N 117.300 117.300 118.939 -1.639 RESID 74 (V): HA 4.550 4.550 4.894 -0.344 RESID 74 (V): C 174.000 174.000 174.304 -0.304 RESID 74 (V): CA 59.500 59.500 59.343 0.157 RESID 74 (V): CB 34.200 34.200 32.969 1.230 RESID 74 (V): H 9.510 9.510 9.063 0.447 RESID 75 (E): N 126.900 126.900 127.761 -0.861 RESID 75 (E): HA 5.160 5.160 5.188 -0.028 RESID 75 (E): C 175.600 175.600 175.636 -0.036 RESID 75 (E): CA 54.500 54.500 53.749 0.751 RESID 75 (E): CB 35.900 35.900 32.441 3.459 RESID 75 (E): H 8.860 8.860 9.146 -0.286 RESID 76 (F): N 126.400 126.400 127.664 -1.264 RESID 76 (F): HA 4.740 4.740 5.063 -0.323 RESID 76 (F): C 175.600 175.600 175.962 -0.362 RESID 76 (F): CA 59.500 59.500 58.926 0.574 RESID 76 (F): CB 39.700 39.700 39.652 0.048 RESID 76 (F): H 8.770 8.770 8.198 0.572 RESID 77 (D): N 123.000 123.000 123.977 -0.977 RESID 77 (D): HA 5.310 5.310 4.930 0.380 RESID 77 (D): C 177.600 177.600 176.789 0.811 RESID 77 (D): CA 51.800 51.800 54.402 -2.602 RESID 77 (D): CB 42.900 42.900 43.536 -0.636 RESID 77 (D): H 9.310 9.310 8.318 0.993 RESID 78 (K): N 119.100 119.100 118.221 0.879 RESID 78 (K): HA 4.240 4.240 4.675 -0.435 RESID 78 (K): C 177.100 177.100 176.455 0.645 RESID 78 (K): CA 57.700 57.700 57.311 0.389 RESID 78 (K): CB 33.400 33.400 32.711 0.690 RESID 78 (K): H 10.360 10.360 8.646 1.714 RESID 79 (G): N 111.100 111.100 108.341 2.759 RESID 79 (G): C 173.600 173.600 173.394 0.206 RESID 79 (G): CA 44.500 44.500 44.090 0.410 RESID 79 (G): H 8.680 8.680 7.758 0.922 RESID 80 (Q): N 124.800 124.800 120.678 4.122 RESID 80 (Q): HA 4.140 4.140 4.473 -0.333 RESID 80 (Q): C 176.900 176.900 175.853 1.047 RESID 80 (Q): CA 57.200 57.200 56.392 0.808 RESID 80 (Q): CB 29.200 29.200 30.696 -1.496 RESID 80 (Q): H 8.800 8.800 9.027 -0.227 RESID 81 (R): N 120.700 120.700 120.300 0.400 RESID 81 (R): HA 4.620 4.620 4.386 0.234 RESID 81 (R): C 176.200 176.200 175.327 0.873 RESID 81 (R): CA 57.500 57.500 57.396 0.104 RESID 81 (R): CB 32.000 32.000 31.319 0.681 RESID 81 (R): H 8.640 8.640 8.523 0.117 RESID 82 (T): N 107.900 107.900 109.166 -1.266 RESID 82 (T): HA 5.540 5.540 4.974 0.566 RESID 82 (T): C 174.600 174.600 173.496 1.104 RESID 82 (T): CA 58.400 58.400 59.617 -1.217 RESID 82 (T): CB 72.500 72.500 72.097 0.403 RESID 82 (T): H 7.300 7.300 7.387 -0.087 RESID 83 (D): N 121.300 121.300 122.091 -0.791 RESID 83 (D): HA 4.660 4.660 4.512 0.148 RESID 83 (D): C 179.000 179.000 178.196 0.804 RESID 83 (D): CA 51.700 51.700 53.726 -2.026 RESID 83 (D): CB 42.100 42.100 42.690 -0.590 RESID 83 (D): H 8.590 8.590 8.890 -0.300 RESID 85 (Y): N 119.300 119.300 117.101 2.199 RESID 85 (Y): HA 4.600 4.600 4.541 0.059 RESID 85 (Y): C 176.100 176.100 175.516 0.584 RESID 85 (Y): CA 57.100 57.100 57.578 -0.478 RESID 85 (Y): CB 37.900 37.900 38.282 -0.382 RESID 85 (Y): H 7.650 7.650 8.496 -0.846 RESID 86 (G): N 108.500 108.500 107.923 0.577 RESID 86 (G): C 174.400 174.400 173.738 0.662 RESID 86 (G): CA 45.400 45.400 44.995 0.405 RESID 86 (G): H 8.120 8.120 7.861 0.259 RESID 87 (R): N 121.600 121.600 119.637 1.963 RESID 87 (R): HA 4.430 4.430 4.672 -0.242 RESID 87 (R): C 177.000 177.000 176.517 0.483 RESID 87 (R): CA 55.300 55.300 54.634 0.666 RESID 87 (R): CB 30.000 30.000 31.083 -1.083 RESID 87 (R): H 8.600 8.600 7.347 1.253 RESID 88 (G): N 108.000 108.000 108.690 -0.690 RESID 88 (G): C 171.800 171.800 173.114 -1.314 RESID 88 (G): CA 44.800 44.800 44.210 0.590 RESID 88 (G): H 8.780 8.780 8.446 0.334 RESID 89 (L): N 125.100 125.100 127.959 -2.859 RESID 89 (L): HA 5.190 5.190 5.030 0.160 RESID 89 (L): C 174.800 174.800 175.727 -0.927 RESID 89 (L): CA 52.800 52.800 54.167 -1.367 RESID 89 (L): CB 42.900 42.900 41.084 1.816 RESID 89 (L): H 8.220 8.220 8.565 -0.345 RESID 90 (A): N 119.900 119.900 125.022 -5.122 RESID 90 (A): HA 4.790 4.790 4.726 0.064 RESID 90 (A): C 177.000 177.000 175.813 1.187 RESID 90 (A): CA 50.800 50.800 50.368 0.432 RESID 90 (A): CB 23.700 23.700 22.246 1.454 RESID 90 (A): H 7.400 7.400 7.558 -0.158 RESID 91 (Y): N 122.400 122.400 119.758 2.642 RESID 91 (Y): HA 4.650 4.650 4.467 0.183 RESID 91 (Y): C 174.600 174.600 175.360 -0.760 RESID 91 (Y): CA 57.200 57.200 58.063 -0.863 RESID 91 (Y): CB 37.600 37.600 39.557 -1.957 RESID 91 (Y): H 9.000 9.000 8.766 0.234 RESID 92 (I): N 122.200 122.200 123.780 -1.580 RESID 92 (I): HA 4.950 4.950 4.564 0.386 RESID 92 (I): C 173.700 173.700 174.980 -1.280 RESID 92 (I): CA 58.700 58.700 60.319 -1.619 RESID 92 (I): CB 38.900 38.900 39.217 -0.317 RESID 92 (I): H 7.830 7.830 9.203 -1.373 RESID 93 (Y): N 126.200 126.200 127.577 -1.377 RESID 93 (Y): HA 5.080 5.080 4.824 0.256 RESID 93 (Y): C 173.900 173.900 174.441 -0.541 RESID 93 (Y): CA 56.500 56.500 56.196 0.304 RESID 93 (Y): CB 41.500 41.500 39.689 1.811 RESID 93 (Y): H 9.540 9.540 9.369 0.171 RESID 94 (A): N 125.700 125.700 126.794 -1.094 RESID 94 (A): HA 4.960 4.960 4.504 0.456 RESID 94 (A): C 175.700 175.700 176.970 -1.270 RESID 94 (A): CA 49.700 49.700 50.584 -0.884 RESID 94 (A): CB 20.900 20.900 19.189 1.712 RESID 94 (A): H 9.230 9.230 9.086 0.144 RESID 95 (D): N 127.600 127.600 124.631 2.969 RESID 95 (D): HA 4.430 4.430 4.251 0.179 RESID 95 (D): C 176.100 176.100 176.502 -0.402 RESID 95 (D): CA 56.500 56.500 55.181 1.319 RESID 95 (D): CB 39.500 39.500 40.138 -0.638 RESID 95 (D): H 9.720 9.720 9.093 0.627 RESID 96 (G): N 103.000 103.000 103.304 -0.304 RESID 96 (G): C 173.800 173.800 174.227 -0.427 RESID 96 (G): CA 45.400 45.400 45.155 0.245 RESID 96 (G): H 9.420 9.420 8.317 1.103 RESID 97 (K): N 121.400 121.400 123.921 -2.521 RESID 97 (K): HA 4.670 4.670 4.574 0.096 RESID 97 (K): C 176.000 176.000 176.233 -0.233 RESID 97 (K): CA 54.200 54.200 54.808 -0.608 RESID 97 (K): CB 33.100 33.100 32.835 0.265 RESID 97 (K): H 7.870 7.870 7.967 -0.097 RESID 98 (M): N 127.000 127.000 125.625 1.375 RESID 98 (M): HA 3.780 3.780 4.093 -0.313 RESID 98 (M): C 177.700 177.700 176.587 1.113 RESID 98 (M): CA 56.100 56.100 54.933 1.167 RESID 98 (M): CB 34.700 34.700 30.353 4.347 RESID 98 (M): H 9.280 9.280 9.055 0.225 RESID 99 (V): N 103.700 103.700 125.702 -22.002 RESID 99 (V): HA 3.730 3.730 3.558 0.172 RESID 99 (V): C 177.200 177.200 177.593 -0.393 RESID 99 (V): CA 66.100 66.100 66.002 0.098 RESID 99 (V): CB 32.400 32.400 30.610 1.790 RESID 99 (V): H 10.190 10.190 8.824 1.366 RESID 100 (N): N 108.600 108.600 117.048 -8.448 RESID 100 (N): HA 4.080 4.080 4.296 -0.216 RESID 100 (N): C 174.200 174.200 177.080 -2.880 RESID 100 (N): CA 57.200 57.200 56.991 0.209 RESID 100 (N): CB 34.700 34.700 37.920 -3.220 RESID 100 (N): H 9.670 9.670 8.087 1.583 RESID 101 (E): N 112.800 112.800 120.912 -8.112 RESID 101 (E): HA 3.660 3.660 3.978 -0.318 RESID 101 (E): C 176.100 176.100 178.069 -1.969 RESID 101 (E): CA 59.800 59.800 59.202 0.598 RESID 101 (E): CB 30.200 30.200 29.588 0.612 RESID 101 (E): H 6.150 6.150 7.465 -1.315 RESID 102 (A): N 122.600 122.600 123.170 -0.570 RESID 102 (A): HA 4.070 4.070 4.081 -0.011 RESID 102 (A): C 179.800 179.800 180.078 -0.278 RESID 102 (A): CA 55.300 55.300 55.305 -0.005 RESID 102 (A): CB 17.900 17.900 18.133 -0.233 RESID 102 (A): H 7.810 7.810 7.682 0.128 RESID 103 (L): N 116.100 116.100 118.441 -2.341 RESID 103 (L): HA 3.280 3.280 4.112 -0.832 RESID 103 (L): C 178.900 178.900 179.186 -0.286 RESID 103 (L): CA 57.800 57.800 58.152 -0.352 RESID 103 (L): CB 45.500 45.500 41.565 3.935 RESID 103 (L): H 8.070 8.070 8.639 -0.569 RESID 104 (V): N 116.600 116.600 118.845 -2.245 RESID 104 (V): HA 3.870 3.870 4.010 -0.140 RESID 104 (V): C 180.300 180.300 178.612 1.688 RESID 104 (V): CA 65.000 65.000 66.312 -1.312 RESID 104 (V): CB 32.000 32.000 31.597 0.403 RESID 104 (V): H 6.890 6.890 7.554 -0.664 RESID 105 (R): N 122.400 122.400 119.598 2.802 RESID 105 (R): HA 4.130 4.130 4.239 -0.109 RESID 105 (R): C 176.000 176.000 178.228 -2.228 RESID 105 (R): CA 57.000 57.000 58.840 -1.841 RESID 105 (R): CB 28.300 28.300 30.448 -2.148 RESID 105 (R): H 9.140 9.140 8.441 0.699 RESID 106 (Q): N 112.000 112.000 116.061 -4.061 RESID 106 (Q): HA 4.320 4.320 4.294 0.026 RESID 106 (Q): C 175.600 175.600 175.722 -0.122 RESID 106 (Q): CA 53.800 53.800 55.175 -1.375 RESID 106 (Q): CB 28.300 28.300 29.273 -0.973 RESID 106 (Q): H 7.120 7.120 8.329 -1.209 RESID 107 (G): N 107.100 107.100 106.497 0.603 RESID 107 (G): C 172.400 172.400 174.339 -1.939 RESID 107 (G): CA 46.300 46.300 46.021 0.279 RESID 107 (G): H 8.080 8.080 7.654 0.426 RESID 108 (L): N 115.100 115.100 118.615 -3.515 RESID 108 (L): HA 4.300 4.300 4.610 -0.310 RESID 108 (L): C 172.500 172.500 174.968 -2.468 RESID 108 (L): CA 53.300 53.300 54.209 -0.909 RESID 108 (L): CB 43.500 43.500 42.685 0.815 RESID 108 (L): H 7.810 7.810 8.731 -0.921 RESID 109 (A): N 112.900 112.900 119.345 -6.445 RESID 109 (A): HA 4.500 4.500 4.828 -0.328 RESID 109 (A): C 174.800 174.800 175.875 -1.075 RESID 109 (A): CA 49.900 49.900 50.781 -0.881 RESID 109 (A): CB 24.900 24.900 22.233 2.667 RESID 109 (A): H 6.950 6.950 7.443 -0.493 RESID 110 (K): N 117.700 117.700 120.090 -2.390 RESID 110 (K): HA 5.120 5.120 4.988 0.132 RESID 110 (K): C 175.800 175.800 175.672 0.128 RESID 110 (K): CA 53.800 53.800 54.809 -1.009 RESID 110 (K): CB 35.300 35.300 37.113 -1.813 RESID 110 (K): H 7.890 7.890 8.972 -1.082 RESID 111 (V): N 123.100 123.100 122.460 0.640 RESID 111 (V): HA 4.630 4.630 4.115 0.515 RESID 111 (V): C 176.500 176.500 175.232 1.268 RESID 111 (V): CA 63.100 63.100 63.286 -0.186 RESID 111 (V): CB 30.600 30.600 32.168 -1.568 RESID 111 (V): H 9.180 9.180 9.322 -0.142 RESID 112 (A): N 131.500 131.500 129.419 2.081 RESID 112 (A): HA 4.150 4.150 4.515 -0.365 RESID 112 (A): C 173.300 173.300 175.931 -2.631 RESID 112 (A): CA 51.300 51.300 50.412 0.888 RESID 112 (A): CB 23.900 23.900 21.447 2.453 RESID 112 (A): H 8.000 8.000 8.560 -0.560 RESID 114 (V): N 123.100 123.100 125.805 -2.705 RESID 114 (V): HA 3.550 3.550 3.990 -0.440 RESID 114 (V): C 174.600 174.600 175.412 -0.812 RESID 114 (V): CA 62.000 62.000 63.063 -1.063 RESID 114 (V): CB 30.300 30.300 32.371 -2.071 RESID 114 (V): H 7.480 7.480 8.489 -1.009 RESID 115 (Y): N 130.100 130.100 128.782 1.318 RESID 115 (Y): HA 4.940 4.940 4.740 0.200 RESID 115 (Y): C 175.700 175.700 174.172 1.528 RESID 115 (Y): CA 54.900 54.900 57.008 -2.108 RESID 115 (Y): CB 38.200 38.200 41.924 -3.724 RESID 115 (Y): H 8.970 8.970 8.764 0.206 RESID 116 (K): N 125.400 125.400 126.579 -1.179 RESID 116 (K): HA 3.940 3.940 4.955 -1.015 RESID 116 (K): C 175.100 175.100 175.012 0.088 RESID 116 (K): CA 56.400 56.400 53.222 3.178 RESID 116 (K): CB 31.600 31.600 32.333 -0.733 RESID 116 (K): H 8.770 8.770 8.089 0.681 RESID 117 (P): HA 4.620 4.620 4.716 -0.096 RESID 117 (P): C 175.600 175.600 175.761 -0.161 RESID 117 (P): CA 64.100 64.100 62.875 1.225 RESID 117 (P): CB 32.600 32.600 32.141 0.459 RESID 118 (N): N 128.800 128.800 119.778 9.022 RESID 118 (N): HA 5.310 5.310 4.958 0.352 RESID 118 (N): C 174.500 174.500 173.921 0.579 RESID 118 (N): CA 51.600 51.600 53.335 -1.735 RESID 118 (N): CB 36.200 36.200 37.680 -1.480 RESID 118 (N): H 8.710 8.710 7.931 0.779 RESID 119 (N): N 117.600 117.600 117.786 -0.186 RESID 119 (N): HA 5.020 5.020 5.144 -0.124 RESID 119 (N): C 177.500 177.500 174.279 3.221 RESID 119 (N): CA 51.900 51.900 52.867 -0.966 RESID 119 (N): CB 39.100 39.100 39.038 0.062 RESID 119 (N): H 8.120 8.120 8.242 -0.122 RESID 120 (T): N 124.400 124.400 118.058 6.342 RESID 120 (T): HA 3.850 3.850 4.582 -0.732 RESID 120 (T): C 176.400 176.400 175.005 1.395 RESID 120 (T): CA 69.100 69.100 63.604 5.496 RESID 120 (T): CB 66.800 66.800 70.017 -3.217 RESID 120 (T): H 10.730 10.730 8.817 1.913 RESID 121 (H): N 113.400 113.400 119.527 -6.127 RESID 121 (H): HA 5.420 5.420 4.819 0.601 RESID 121 (H): C 174.800 174.800 175.954 -1.154 RESID 121 (H): CA 53.900 53.900 55.600 -1.700 RESID 121 (H): CB 29.400 29.400 30.334 -0.934 RESID 121 (H): H 6.860 6.860 8.030 -1.170 RESID 122 (E): N 120.200 120.200 120.871 -0.671 RESID 122 (E): HA 3.700 3.700 4.031 -0.331 RESID 122 (E): C 177.200 177.200 178.143 -0.943 RESID 122 (E): CA 61.200 61.200 60.104 1.096 RESID 122 (E): CB 29.900 29.900 28.400 1.500 RESID 122 (E): H 7.540 7.540 8.873 -1.333 RESID 123 (Q): N 117.200 117.200 119.013 -1.813 RESID 123 (Q): HA 3.970 3.970 4.086 -0.116 RESID 123 (Q): C 178.600 178.600 178.333 0.267 RESID 123 (Q): CA 59.500 59.500 58.497 1.003 RESID 123 (Q): CB 27.100 27.100 28.009 -0.909 RESID 123 (Q): H 8.920 8.920 8.426 0.494 RESID 124 (L): N 122.000 122.000 120.975 1.025 RESID 124 (L): HA 4.090 4.090 4.071 0.019 RESID 124 (L): C 179.100 179.100 178.737 0.363 RESID 124 (L): CA 58.600 58.600 57.788 0.812 RESID 124 (L): CB 42.000 42.000 41.139 0.861 RESID 124 (L): H 7.940 7.940 7.865 0.075 RESID 125 (L): N 118.900 118.900 118.846 0.054 RESID 125 (L): HA 4.000 4.000 3.941 0.059 RESID 125 (L): C 179.200 179.200 178.989 0.211 RESID 125 (L): CA 58.900 58.900 57.970 0.930 RESID 125 (L): CB 41.100 41.100 41.519 -0.419 RESID 125 (L): H 8.030 8.030 8.065 -0.035 RESID 126 (R): N 118.800 118.800 119.513 -0.713 RESID 126 (R): HA 4.030 4.030 3.913 0.117 RESID 126 (R): C 179.700 179.700 178.675 1.025 RESID 126 (R): CA 60.600 60.600 60.057 0.543 RESID 126 (R): CB 29.100 29.100 30.075 -0.975 RESID 126 (R): H 9.010 9.010 8.650 0.360 RESID 127 (K): N 122.700 122.700 119.375 3.325 RESID 127 (K): HA 4.150 4.150 4.097 0.053 RESID 127 (K): C 179.800 179.800 178.976 0.824 RESID 127 (K): CA 60.100 60.100 58.952 1.148 RESID 127 (K): CB 31.700 31.700 31.498 0.202 RESID 127 (K): H 8.160 8.160 8.216 -0.056 RESID 128 (S): N 118.300 118.300 117.209 1.091 RESID 128 (S): HA 4.320 4.320 4.160 0.160 RESID 128 (S): C 175.500 175.500 176.019 -0.519 RESID 128 (S): CA 63.600 63.600 62.132 1.468 RESID 128 (S): CB 62.600 62.600 62.902 -0.302 RESID 128 (S): H 7.830 7.830 7.614 0.216 RESID 129 (E): N 125.200 125.200 123.233 1.967 RESID 129 (E): HA 3.900 3.900 4.058 -0.158 RESID 129 (E): C 177.400 177.400 178.223 -0.823 RESID 129 (E): CA 59.200 59.200 59.377 -0.177 RESID 129 (E): CB 30.900 30.900 29.742 1.158 RESID 129 (E): H 8.580 8.580 8.111 0.469 RESID 130 (A): N 119.500 119.500 121.440 -1.940 RESID 130 (A): HA 3.850 3.850 3.830 0.020 RESID 130 (A): C 181.000 181.000 179.783 1.217 RESID 130 (A): CA 55.000 55.000 55.099 -0.099 RESID 130 (A): CB 17.600 17.600 17.866 -0.265 RESID 130 (A): H 7.950 7.950 7.722 0.228 RESID 131 (Q): N 118.600 118.600 118.950 -0.350 RESID 131 (Q): HA 3.990 3.990 4.020 -0.030 RESID 131 (Q): C 177.200 177.200 178.258 -1.058 RESID 131 (Q): CA 58.800 58.800 58.520 0.280 RESID 131 (Q): CB 28.000 28.000 28.524 -0.524 RESID 131 (Q): H 7.520 7.520 7.759 -0.239 RESID 132 (A): N 123.100 123.100 122.266 0.834 RESID 132 (A): HA 3.930 3.930 4.087 -0.157 RESID 132 (A): C 179.500 179.500 179.595 -0.095 RESID 132 (A): CA 55.600 55.600 55.149 0.451 RESID 132 (A): CB 18.400 18.400 18.554 -0.154 RESID 132 (A): H 8.000 8.000 8.250 -0.250 RESID 133 (K): N 117.200 117.200 117.690 -0.490 RESID 133 (K): HA 3.450 3.450 3.509 -0.059 RESID 133 (K): C 180.800 180.800 179.095 1.705 RESID 133 (K): CA 59.500 59.500 59.187 0.313 RESID 133 (K): CB 32.200 32.200 32.100 0.100 RESID 133 (K): H 8.170 8.170 7.964 0.206 RESID 134 (K): N 122.600 122.600 117.719 4.881 RESID 134 (K): HA 3.960 3.960 4.124 -0.164 RESID 134 (K): C 178.700 178.700 178.815 -0.115 RESID 134 (K): CA 59.200 59.200 58.522 0.678 RESID 134 (K): CB 32.200 32.200 31.543 0.658 RESID 134 (K): H 7.830 7.830 7.738 0.092 RESID 135 (E): N 116.500 116.500 118.854 -2.354 RESID 135 (E): HA 4.030 4.030 4.240 -0.210 RESID 135 (E): C 174.500 174.500 176.356 -1.856 RESID 135 (E): CA 56.700 56.700 56.863 -0.163 RESID 135 (E): CB 29.700 29.700 29.729 -0.029 RESID 135 (E): H 7.680 7.680 7.793 -0.113 RESID 136 (K): N 116.800 116.800 116.364 0.436 RESID 136 (K): HA 3.540 3.540 4.130 -0.590 RESID 136 (K): C 175.000 175.000 175.938 -0.938 RESID 136 (K): CA 56.800 56.800 56.573 0.227 RESID 136 (K): CB 28.800 28.800 29.922 -1.121 RESID 136 (K): H 7.820 7.820 7.657 0.163 RESID 137 (L): N 117.000 117.000 119.419 -2.419 RESID 137 (L): HA 4.190 4.190 4.235 -0.045 RESID 137 (L): C 178.500 178.500 178.339 0.161 RESID 137 (L): CA 55.000 55.000 55.120 -0.120 RESID 137 (L): CB 44.000 44.000 41.807 2.193 RESID 137 (L): H 7.650 7.650 8.175 -0.525 RESID 138 (N): N 118.700 118.700 119.183 -0.483 RESID 138 (N): HA 3.730 3.730 4.311 -0.581 RESID 138 (N): C 176.300 176.300 177.953 -1.653 RESID 138 (N): CA 56.600 56.600 56.515 0.085 RESID 138 (N): CB 38.700 38.700 38.421 0.279 RESID 138 (N): H 9.050 9.050 8.860 0.190 RESID 139 (I): N 123.800 123.800 112.752 11.048 RESID 139 (I): HA 3.380 3.380 3.963 -0.583 RESID 139 (I): C 176.700 176.700 175.816 0.884 RESID 139 (I): CA 65.700 65.700 62.522 3.178 RESID 139 (I): CB 37.000 37.000 37.198 -0.198 RESID 139 (I): H 8.350 8.350 7.215 1.135 RESID 140 (W): N 119.700 119.700 119.483 0.217 RESID 140 (W): HA 4.940 4.940 4.796 0.144 RESID 140 (W): C 176.200 176.200 176.526 -0.326 RESID 140 (W): CA 54.900 54.900 56.047 -1.147 RESID 140 (W): CB 30.000 30.000 30.225 -0.225 RESID 140 (W): H 7.850 7.850 7.775 0.075 RESID 141 (S): N 116.100 116.100 115.348 0.752 RESID 141 (S): HA 4.220 4.220 4.594 -0.374 RESID 141 (S): C 175.200 175.200 174.822 0.378 RESID 141 (S): CA 59.800 59.800 57.475 2.325 RESID 141 (S): CB 64.600 64.600 64.190 0.410 RESID 141 (S): H 8.080 8.080 7.811 0.269 RESID 142 (E): N 121.200 121.200 121.321 -0.121 RESID 142 (E): HA 4.430 4.430 4.190 0.240 RESID 142 (E): C 176.200 176.200 176.142 0.058 RESID 142 (E): CA 56.100 56.100 57.379 -1.279 RESID 142 (E): CB 30.500 30.500 29.705 0.795 RESID 142 (E): H 8.020 8.020 8.597 -0.577 RESID 143 (D): N 121.400 121.400 125.079 -3.679 RESID 143 (D): HA 4.620 4.620 4.635 -0.015 RESID 143 (D): C 176.100 176.100 176.676 -0.576 RESID 143 (D): CA 54.800 54.800 54.162 0.638 RESID 143 (D): CB 41.200 41.200 41.711 -0.511 RESID 143 (D): H 8.370 8.370 8.501 -0.131 RESID 144 (N): N 119.300 119.300 124.558 -5.258 RESID 144 (N): HA 4.760 4.760 4.647 0.113 RESID 144 (N): C 175.200 175.200 175.626 -0.426 RESID 144 (N): CA 53.200 53.200 54.400 -1.200 RESID 144 (N): CB 39.000 39.000 39.053 -0.054 RESID 144 (N): H 8.400 8.400 8.847 -0.447 RESID 145 (A): N 124.300 124.300 121.332 2.968 RESID 145 (A): HA 4.310 4.310 3.927 0.383 RESID 145 (A): C 177.700 177.700 177.303 0.397 RESID 145 (A): CA 53.300 53.300 54.413 -1.113 RESID 145 (A): CB 19.200 19.200 17.045 2.155 RESID 145 (A): H 8.240 8.240 8.158 0.082 RESID 146 (D): N 119.200 119.200 119.883 -0.683 RESID 146 (D): HA 4.670 4.670 4.795 -0.125 RESID 146 (D): C 176.400 176.400 177.059 -0.659 RESID 146 (D): CA 54.400 54.400 53.838 0.562 RESID 146 (D): CB 41.200 41.200 42.796 -1.596 RESID 146 (D): H 8.340 8.340 8.685 -0.345 RESID 147 (S): N 116.100 116.100 116.171 -0.071 RESID 147 (S): HA 4.450 4.450 4.663 -0.213 RESID 147 (S): C 175.200 175.200 174.304 0.896 RESID 147 (S): CA 58.900 58.900 57.977 0.923 RESID 147 (S): CB 64.100 64.100 64.489 -0.389 RESID 147 (S): H 8.220 8.220 7.966 0.254 RESID 148 (G): N 111.200 111.200 107.863 3.337 RESID 148 (G): C 173.400 173.400 172.586 0.814 RESID 148 (G): CA 45.500 45.500 45.286 0.214 RESID 148 (G): H 8.470 8.470 8.278 0.192 N HA C CA CB H RESID 3 (S): 3.539 0.388 ----- 0.787 3.581 0.843 RESID 4 (T): ----- -0.018 -0.813 -0.078 -0.388 ----- RESID 5 (K): -3.075 0.192 -0.442 -0.381 -0.190 -0.436 RESID 6 (K): 6.004 0.433 1.220 -2.030 2.228 0.528 RESID 7 (L): 4.488 -1.178 0.508 0.931 -2.430 0.194 RESID 8 (H): 1.599 0.030 -0.530 1.127 -0.314 0.343 RESID 9 (K): -0.505 0.059 0.171 -0.121 1.419 -0.193 RESID 10 (E): -1.199 0.018 -1.135 0.485 0.810 0.303 RESID 11 (P): ----- 0.021 -0.283 0.350 0.497 ----- RESID 12 (A): -3.584 -0.168 -0.113 0.527 1.361 -0.744 RESID 13 (T): -5.059 0.011 0.773 -1.012 -0.747 0.049 RESID 14 (L): -2.235 -0.039 0.908 0.972 -0.099 0.449 RESID 15 (I): 1.195 -0.089 -0.111 1.647 -1.073 -0.331 RESID 16 (K): -2.953 -0.101 -0.395 1.857 -1.800 -0.041 RESID 17 (A): 4.377 0.053 -1.121 0.728 -1.652 0.834 RESID 18 (I): 1.221 -0.151 -1.578 1.298 -0.610 -0.449 RESID 19 (D): 4.417 -0.090 -0.977 -0.117 -1.176 0.117 RESID 20 (G): -2.294 ----- -1.951 0.506 ----- 0.078 RESID 21 (D): -9.096 0.072 -0.209 -2.137 -1.606 -1.181 RESID 22 (T): -5.191 0.528 0.079 -1.579 2.401 -1.091 RESID 23 (V): -1.898 -0.152 -1.175 0.789 0.958 -0.445 RESID 24 (K): 4.523 0.157 0.184 0.597 -0.571 0.486 RESID 25 (L): 4.417 0.231 -0.149 0.065 0.303 0.105 RESID 26 (M): 2.139 -0.138 0.643 -0.595 -2.557 0.600 RESID 27 (Y): 0.571 0.107 -1.014 0.211 0.865 -0.356 RESID 28 (K): 0.025 -0.118 0.743 0.306 -0.747 0.220 RESID 29 (G): -1.238 ----- -0.081 0.429 ----- 0.135 RESID 30 (Q): -0.627 0.125 -0.308 0.098 1.745 -0.089 RESID 31 (P): ----- 0.145 1.478 -0.631 0.251 ----- RESID 32 (M): -0.119 -0.299 0.168 1.087 -0.322 0.199 RESID 33 (T): 0.911 -0.545 -0.685 1.715 -0.593 0.387 RESID 34 (F): -1.010 -0.302 -0.516 0.346 -0.521 0.042 RESID 35 (R): 2.406 -0.299 0.644 -2.308 -1.679 0.670 RESID 38 (L): ----- -0.071 -0.901 0.604 -2.428 ----- RESID 39 (V): -6.691 0.524 1.228 -0.864 0.237 -0.321 RESID 40 (D): 2.577 0.156 0.040 0.273 -0.371 -0.158 RESID 41 (T): 3.089 0.079 ----- -0.369 -1.139 0.159 RESID 42 (P): ----- -0.078 ----- -0.822 0.217 ----- RESID 50 (G): ----- ----- 6.029 ----- ----- ----- RESID 51 (V): -0.863 0.077 3.164 0.069 ----- -0.543 RESID 54 (Y): ----- ----- 2.507 ----- ----- ----- RESID 55 (G): -1.644 ----- 1.070 5.134 ----- 1.293 RESID 57 (E): ----- 0.133 1.802 2.098 ----- ----- RESID 58 (A): 2.878 0.036 -1.142 0.709 0.278 0.618 RESID 59 (S): -2.890 -0.637 0.630 0.825 0.060 0.123 RESID 60 (A): -0.931 0.021 0.065 0.136 -0.074 0.829 RESID 61 (F): 1.988 -0.145 0.871 1.340 0.846 -0.616 RESID 62 (T): 3.821 -0.027 -0.942 0.025 -0.011 -0.080 RESID 63 (K): -1.247 -0.323 -1.453 0.775 0.796 -0.078 RESID 64 (K): -2.597 -0.179 -0.655 -0.228 -0.605 -0.150 RESID 65 (M): 0.080 -0.307 0.761 1.202 -0.462 -0.217 RESID 66 (V): -6.670 0.364 0.052 -0.402 -0.641 0.463 RESID 67 (E): 2.226 -0.177 0.264 0.534 -0.713 0.373 RESID 68 (N): -2.364 -0.083 0.567 -0.421 -0.443 -0.387 RESID 69 (A): -0.599 0.193 0.294 -1.024 -0.025 -0.355 RESID 70 (K): 3.290 0.117 0.317 0.519 -1.091 1.609 RESID 71 (K): 2.437 0.079 -0.229 -0.140 2.089 1.554 RESID 72 (I): 1.760 0.247 0.247 -1.793 -1.008 0.110 RESID 73 (E): -3.872 -0.072 -0.278 -0.865 2.043 -0.224 RESID 74 (V): -1.639 -0.344 -0.304 0.157 1.230 0.447 RESID 75 (E): -0.861 -0.028 -0.036 0.751 3.459 -0.286 RESID 76 (F): -1.264 -0.323 -0.362 0.574 0.048 0.572 RESID 77 (D): -0.977 0.380 0.811 -2.602 -0.636 0.993 RESID 78 (K): 0.879 -0.435 0.645 0.389 0.690 1.714 RESID 79 (G): 2.759 ----- 0.206 0.410 ----- 0.922 RESID 80 (Q): 4.122 -0.333 1.047 0.808 -1.496 -0.227 RESID 81 (R): 0.400 0.234 0.873 0.104 0.681 0.117 RESID 82 (T): -1.266 0.566 1.104 -1.217 0.403 -0.087 RESID 83 (D): -0.791 0.148 0.804 -2.026 -0.590 -0.300 RESID 85 (Y): 2.199 0.059 0.584 -0.478 -0.382 -0.846 RESID 86 (G): 0.577 ----- 0.662 0.405 ----- 0.259 RESID 87 (R): 1.963 -0.242 0.483 0.666 -1.083 1.253 RESID 88 (G): -0.690 ----- -1.314 0.590 ----- 0.334 RESID 89 (L): -2.859 0.160 -0.927 -1.367 1.816 -0.345 RESID 90 (A): -5.122 0.064 1.187 0.432 1.454 -0.158 RESID 91 (Y): 2.642 0.183 -0.760 -0.863 -1.957 0.234 RESID 92 (I): -1.580 0.386 -1.280 -1.619 -0.317 -1.373 RESID 93 (Y): -1.377 0.256 -0.541 0.304 1.811 0.171 RESID 94 (A): -1.094 0.456 -1.270 -0.884 1.712 0.144 RESID 95 (D): 2.969 0.179 -0.402 1.319 -0.638 0.627 RESID 96 (G): -0.304 ----- -0.427 0.245 ----- 1.103 RESID 97 (K): -2.521 0.096 -0.233 -0.608 0.265 -0.097 RESID 98 (M): 1.375 -0.313 1.113 1.167 4.347 0.225 RESID 99 (V): -22.002 0.172 -0.393 0.098 1.790 1.366 RESID 100 (N): -8.448 -0.216 -2.880 0.209 -3.220 1.583 RESID 101 (E): -8.112 -0.318 -1.969 0.598 0.612 -1.315 RESID 102 (A): -0.570 -0.011 -0.278 -0.005 -0.233 0.128 RESID 103 (L): -2.341 -0.832 -0.286 -0.352 3.935 -0.569 RESID 104 (V): -2.245 -0.140 1.688 -1.312 0.403 -0.664 RESID 105 (R): 2.802 -0.109 -2.228 -1.841 -2.148 0.699 RESID 106 (Q): -4.061 0.026 -0.122 -1.375 -0.973 -1.209 RESID 107 (G): 0.603 ----- -1.939 0.279 ----- 0.426 RESID 108 (L): -3.515 -0.310 -2.468 -0.909 0.815 -0.921 RESID 109 (A): -6.445 -0.328 -1.075 -0.881 2.667 -0.493 RESID 110 (K): -2.390 0.132 0.128 -1.009 -1.813 -1.082 RESID 111 (V): 0.640 0.515 1.268 -0.186 -1.568 -0.142 RESID 112 (A): 2.081 -0.365 -2.631 0.888 2.453 -0.560 RESID 114 (V): -2.705 -0.440 -0.812 -1.063 -2.071 -1.009 RESID 115 (Y): 1.318 0.200 1.528 -2.108 -3.724 0.206 RESID 116 (K): -1.179 -1.015 0.088 3.178 -0.733 0.681 RESID 117 (P): ----- -0.096 -0.161 1.225 0.459 ----- RESID 118 (N): 9.022 0.352 0.579 -1.735 -1.480 0.779 RESID 119 (N): -0.186 -0.124 3.221 -0.966 0.062 -0.122 RESID 120 (T): 6.342 -0.732 1.395 5.496 -3.217 1.913 RESID 121 (H): -6.127 0.601 -1.154 -1.700 -0.934 -1.170 RESID 122 (E): -0.671 -0.331 -0.943 1.096 1.500 -1.333 RESID 123 (Q): -1.813 -0.116 0.267 1.003 -0.909 0.494 RESID 124 (L): 1.025 0.019 0.363 0.812 0.861 0.075 RESID 125 (L): 0.054 0.059 0.211 0.930 -0.419 -0.035 RESID 126 (R): -0.713 0.117 1.025 0.543 -0.975 0.360 RESID 127 (K): 3.325 0.053 0.824 1.148 0.202 -0.056 RESID 128 (S): 1.091 0.160 -0.519 1.468 -0.302 0.216 RESID 129 (E): 1.967 -0.158 -0.823 -0.177 1.158 0.469 RESID 130 (A): -1.940 0.020 1.217 -0.099 -0.265 0.228 RESID 131 (Q): -0.350 -0.030 -1.058 0.280 -0.524 -0.239 RESID 132 (A): 0.834 -0.157 -0.095 0.451 -0.154 -0.250 RESID 133 (K): -0.490 -0.059 1.705 0.313 0.100 0.206 RESID 134 (K): 4.881 -0.164 -0.115 0.678 0.658 0.092 RESID 135 (E): -2.354 -0.210 -1.856 -0.163 -0.029 -0.113 RESID 136 (K): 0.436 -0.590 -0.938 0.227 -1.121 0.163 RESID 137 (L): -2.419 -0.045 0.161 -0.120 2.193 -0.525 RESID 138 (N): -0.483 -0.581 -1.653 0.085 0.279 0.190 RESID 139 (I): 11.048 -0.583 0.884 3.178 -0.198 1.135 RESID 140 (W): 0.217 0.144 -0.326 -1.147 -0.225 0.075 RESID 141 (S): 0.752 -0.374 0.378 2.325 0.410 0.269 RESID 142 (E): -0.121 0.240 0.058 -1.279 0.795 -0.577 RESID 143 (D): -3.679 -0.015 -0.576 0.638 -0.511 -0.131 RESID 144 (N): -5.258 0.113 -0.426 -1.200 -0.054 -0.447 RESID 145 (A): 2.968 0.383 0.397 -1.113 2.155 0.082 RESID 146 (D): -0.683 -0.125 -0.659 0.562 -1.596 -0.345 RESID 147 (S): -0.071 -0.213 0.896 0.923 -0.389 0.254 RESID 148 (G): 3.337 ----- 0.814 0.214 ----- 0.192 DATA CS_STAT_INFO N RMS: 3.827 ppm Count: 124 Average Difference: 0.312 +/- 3.829 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 140 Average Difference: 0.033 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 130 Average Difference: -0.005 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 131 Average Difference: -0.120 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 120 Average Difference: -0.003 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 124 Average Difference: -0.077 +/- 0.649 ppm