REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bgy_1_R DATA FIRST_RESID 5 DATA SEQUENCE AVSASSRWLE GIRKWYYNAA GFNKLGLMRD DTIHENDDVK EAIRRLPENL DATA SEQUENCE YDDRVFRIKR ALDLSMRQQI LPKEQWTKYE EDKSYLEPYL KEVIRERKER DATA SEQUENCE EEWAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.597 177.584 0.021 0.000 1.274 5 A CA 0.000 52.047 52.037 0.016 0.000 0.836 5 A CB 0.000 19.008 19.000 0.013 0.000 0.831 6 V N 0.012 119.942 119.914 0.027 0.000 2.339 6 V HA 0.728 4.848 4.120 -0.000 0.000 0.261 6 V C 0.693 176.811 176.094 0.040 0.000 1.058 6 V CA 0.762 63.084 62.300 0.037 0.000 0.897 6 V CB 0.256 32.104 31.823 0.042 0.000 1.052 6 V HN 0.935 nan 8.190 nan 0.000 0.480 7 S N 4.014 119.738 115.700 0.040 0.000 2.931 7 S HA 0.349 4.819 4.470 -0.000 0.000 0.251 7 S C 1.657 176.289 174.600 0.054 0.000 1.078 7 S CA 0.846 59.071 58.200 0.041 0.000 0.835 7 S CB 0.407 63.624 63.200 0.028 0.000 0.798 7 S HN 1.162 nan 8.310 nan 0.000 0.495 8 A N 1.936 124.784 122.820 0.047 0.000 1.924 8 A HA 0.267 4.587 4.320 -0.000 0.000 0.211 8 A C 2.399 180.040 177.584 0.096 0.000 1.198 8 A CA 1.430 53.497 52.037 0.051 0.000 0.657 8 A CB -1.030 17.973 19.000 0.004 0.000 0.852 8 A HN 0.807 nan 8.150 nan 0.000 0.454 9 S N 0.160 115.912 115.700 0.087 0.000 2.345 9 S HA -0.106 4.364 4.470 -0.000 0.000 0.220 9 S C 1.792 176.506 174.600 0.190 0.000 1.031 9 S CA 1.885 60.170 58.200 0.141 0.000 0.996 9 S CB -0.705 62.551 63.200 0.094 0.000 0.882 9 S HN 0.352 nan 8.310 nan 0.000 0.445 10 S N 0.944 116.719 115.700 0.126 0.000 2.603 10 S HA 0.284 4.754 4.470 -0.000 0.000 0.220 10 S C 1.417 176.081 174.600 0.107 0.000 0.967 10 S CA -0.051 58.213 58.200 0.107 0.000 0.920 10 S CB -0.119 63.125 63.200 0.072 0.000 0.773 10 S HN 0.487 nan 8.310 nan 0.000 0.529 11 R N -1.101 119.480 120.500 0.135 0.000 2.393 11 R HA 0.187 4.526 4.340 -0.000 0.000 0.244 11 R C 0.993 177.409 176.300 0.193 0.000 0.920 11 R CA -0.020 56.157 56.100 0.129 0.000 1.076 11 R CB 0.159 30.523 30.300 0.108 0.000 1.119 11 R HN 0.481 nan 8.270 nan 0.000 0.524 12 W N -0.451 120.860 121.300 0.018 0.000 2.873 12 W HA 0.218 4.878 4.660 -0.000 0.000 0.282 12 W C 0.669 177.198 176.519 0.016 0.000 1.118 12 W CA -0.056 57.297 57.345 0.012 0.000 1.480 12 W CB 0.336 29.799 29.460 0.004 0.000 0.954 12 W HN -0.099 nan 8.180 nan 0.000 0.591 13 L N 0.819 122.037 121.223 -0.009 0.000 2.042 13 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 13 L C 2.116 178.852 176.870 -0.223 0.000 1.076 13 L CA 1.932 56.681 54.840 -0.151 0.000 0.749 13 L CB -1.087 40.962 42.059 -0.016 0.000 0.893 13 L HN -0.023 nan 8.230 nan 0.000 0.432 14 E N 0.454 120.581 120.200 -0.123 0.000 2.208 14 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 14 E C 2.243 178.686 176.600 -0.261 0.000 1.014 14 E CA 1.137 57.462 56.400 -0.125 0.000 0.819 14 E CB -0.472 29.220 29.700 -0.013 0.000 0.735 14 E HN 0.653 nan 8.360 nan 0.000 0.469 15 G N 1.603 110.167 108.800 -0.392 0.000 2.403 15 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 15 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 15 G C 1.685 176.350 174.900 -0.392 0.000 1.154 15 G CA 0.788 45.621 45.100 -0.445 0.000 0.784 15 G HN 0.313 nan 8.290 nan 0.000 0.538 16 I N -1.139 119.123 120.570 -0.513 0.000 2.277 16 I HA 0.032 4.202 4.170 -0.000 0.000 0.243 16 I C 2.750 178.880 176.117 0.021 0.000 1.094 16 I CA 0.567 61.735 61.300 -0.221 0.000 1.393 16 I CB -0.580 37.241 38.000 -0.299 0.000 1.078 16 I HN -0.027 nan 8.210 nan 0.000 0.417 17 R N 1.694 122.139 120.500 -0.092 0.000 2.094 17 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 17 R C 2.452 178.669 176.300 -0.138 0.000 1.137 17 R CA 2.070 58.145 56.100 -0.043 0.000 0.943 17 R CB -0.561 29.704 30.300 -0.059 0.000 0.850 17 R HN 0.399 nan 8.270 nan 0.000 0.433 18 K N -0.015 120.139 120.400 -0.411 0.000 2.020 18 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 18 K C 1.937 178.488 176.600 -0.081 0.000 1.050 18 K CA 1.843 57.849 56.287 -0.467 0.000 0.929 18 K CB -0.299 31.956 32.500 -0.409 0.000 0.714 18 K HN 0.196 nan 8.250 nan 0.000 0.443 19 W N 0.583 121.796 121.300 -0.144 0.000 2.315 19 W HA -0.329 4.331 4.660 -0.000 0.000 0.323 19 W C 2.057 178.574 176.519 -0.004 0.000 1.233 19 W CA 2.195 59.501 57.345 -0.064 0.000 1.267 19 W CB -0.989 28.431 29.460 -0.065 0.000 1.160 19 W HN 0.220 nan 8.180 nan 0.000 0.474 20 Y N -0.581 119.704 120.300 -0.025 0.000 2.165 20 Y HA -0.350 4.200 4.550 -0.000 0.000 0.286 20 Y C 2.506 178.296 175.900 -0.184 0.000 1.155 20 Y CA 2.554 60.547 58.100 -0.178 0.000 1.164 20 Y CB -1.310 37.187 38.460 0.061 0.000 0.978 20 Y HN 0.175 nan 8.280 nan 0.000 0.513 21 Y N 1.110 121.395 120.300 -0.026 0.000 2.256 21 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 21 Y C 1.894 177.589 175.900 -0.341 0.000 1.155 21 Y CA 2.128 60.179 58.100 -0.081 0.000 1.203 21 Y CB -0.352 38.125 38.460 0.029 0.000 0.980 21 Y HN 0.216 nan 8.280 nan 0.000 0.530 22 N N -0.147 118.445 118.700 -0.180 0.000 2.415 22 N HA 0.015 4.755 4.740 -0.000 0.000 0.176 22 N C 1.889 177.111 175.510 -0.481 0.000 1.042 22 N CA 0.843 53.725 53.050 -0.280 0.000 0.902 22 N CB -0.352 38.069 38.487 -0.111 0.000 0.986 22 N HN 0.435 nan 8.380 nan 0.000 0.447 23 A N 1.816 124.235 122.820 -0.668 0.000 1.841 23 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 23 A C 1.303 178.512 177.584 -0.625 0.000 1.199 23 A CA 1.268 52.829 52.037 -0.793 0.000 0.621 23 A CB -1.006 17.278 19.000 -1.193 0.000 0.835 23 A HN 0.283 nan 8.150 nan 0.000 0.445 24 A N 0.042 122.441 122.820 -0.703 0.000 2.505 24 A HA 0.418 4.738 4.320 -0.000 0.000 0.271 24 A C 1.431 178.738 177.584 -0.462 0.000 1.112 24 A CA 0.318 52.078 52.037 -0.462 0.000 0.781 24 A CB -0.480 18.350 19.000 -0.284 0.000 1.059 24 A HN 0.942 nan 8.150 nan 0.000 0.508 25 G N 2.400 111.001 108.800 -0.333 0.000 2.535 25 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 25 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 25 G C 1.071 175.734 174.900 -0.395 0.000 1.122 25 G CA 1.113 45.986 45.100 -0.377 0.000 0.769 25 G HN 1.077 nan 8.290 nan 0.000 0.549 26 F N 1.457 121.206 119.950 -0.336 0.000 2.236 26 F HA -0.227 4.300 4.527 -0.000 0.000 0.302 26 F C 1.960 177.570 175.800 -0.317 0.000 1.073 26 F CA 0.923 58.746 58.000 -0.295 0.000 1.336 26 F CB -0.818 38.034 39.000 -0.247 0.000 1.040 26 F HN 0.179 nan 8.300 nan 0.000 0.507 27 N N 2.124 120.204 118.700 -1.033 0.000 2.064 27 N HA -0.308 4.432 4.740 -0.000 0.000 0.200 27 N C 1.610 176.748 175.510 -0.620 0.000 1.028 27 N CA 2.852 55.434 53.050 -0.780 0.000 0.880 27 N CB -0.332 37.702 38.487 -0.755 0.000 1.062 27 N HN 0.546 nan 8.380 nan 0.000 0.454 28 K N 0.365 120.243 120.400 -0.870 0.000 2.211 28 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 28 K C 2.149 178.251 176.600 -0.829 0.000 1.050 28 K CA 0.500 55.925 56.287 -1.438 0.000 0.945 28 K CB -0.060 31.643 32.500 -1.328 0.000 0.732 28 K HN 0.319 nan 8.250 nan 0.000 0.451 29 L N 0.104 121.069 121.223 -0.430 0.000 2.478 29 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 29 L C 1.366 178.162 176.870 -0.124 0.000 1.140 29 L CA 0.755 55.465 54.840 -0.217 0.000 0.842 29 L CB -0.205 41.774 42.059 -0.133 0.000 0.953 29 L HN 0.553 nan 8.230 nan 0.000 0.452 30 G N -0.424 108.305 108.800 -0.117 0.000 2.213 30 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 30 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 30 G C 0.381 175.305 174.900 0.039 0.000 0.991 30 G CA -0.131 44.972 45.100 0.006 0.000 0.629 30 G HN 0.168 nan 8.290 nan 0.000 0.517 31 L N 0.160 121.405 121.223 0.037 0.000 2.468 31 L HA 0.644 4.984 4.340 -0.000 0.000 0.253 31 L C 1.055 178.051 176.870 0.210 0.000 1.237 31 L CA 0.124 55.023 54.840 0.099 0.000 0.823 31 L CB 0.633 42.747 42.059 0.091 0.000 1.124 31 L HN 0.363 nan 8.230 nan 0.000 0.504 32 M N -0.310 119.430 119.600 0.234 0.000 2.619 32 M HA 0.281 4.761 4.480 -0.000 0.000 0.297 32 M C 0.728 177.169 176.300 0.236 0.000 1.229 32 M CA -0.612 54.884 55.300 0.326 0.000 0.860 32 M CB 2.355 35.119 32.600 0.273 0.000 1.741 32 M HN 0.453 nan 8.290 nan 0.000 0.462 33 R N 0.652 121.329 120.500 0.296 0.000 2.096 33 R HA -0.195 4.144 4.340 -0.000 0.000 0.240 33 R C 0.732 176.972 176.300 -0.099 0.000 1.139 33 R CA 2.431 58.531 56.100 -0.000 0.000 0.952 33 R CB -0.074 30.338 30.300 0.186 0.000 0.854 33 R HN 0.704 nan 8.270 nan 0.000 0.436 34 D N 0.396 120.766 120.400 -0.050 0.000 2.221 34 D HA -0.134 4.505 4.640 -0.000 0.000 0.204 34 D C 1.134 177.382 176.300 -0.087 0.000 0.982 34 D CA 1.162 55.061 54.000 -0.169 0.000 0.857 34 D CB -0.234 40.242 40.800 -0.540 0.000 0.934 34 D HN 0.317 nan 8.370 nan 0.000 0.475 35 D N -0.857 119.543 120.400 0.000 0.000 2.317 35 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 35 D C 1.420 177.665 176.300 -0.092 0.000 0.966 35 D CA 0.544 54.541 54.000 -0.006 0.000 0.876 35 D CB -0.364 40.459 40.800 0.038 0.000 0.927 35 D HN 0.117 nan 8.370 nan 0.000 0.519 36 T N 0.989 115.433 114.554 -0.183 0.000 3.160 36 T HA 0.063 4.413 4.350 -0.000 0.000 0.257 36 T C 1.064 175.660 174.700 -0.173 0.000 1.147 36 T CA -0.237 61.712 62.100 -0.251 0.000 1.064 36 T CB -0.010 68.550 68.868 -0.513 0.000 0.949 36 T HN 0.154 nan 8.240 nan 0.000 0.526 37 I N 1.939 122.438 120.570 -0.117 0.000 2.754 37 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 37 I C 0.723 176.831 176.117 -0.014 0.000 1.166 37 I CA -0.489 60.776 61.300 -0.059 0.000 1.417 37 I CB 0.541 38.517 38.000 -0.041 0.000 1.382 37 I HN 0.155 nan 8.210 nan 0.000 0.588 38 H N 6.898 125.930 119.070 -0.063 0.000 3.082 38 H HA 0.067 4.623 4.556 -0.000 0.000 0.275 38 H C -0.575 174.734 175.328 -0.033 0.000 1.032 38 H CA -0.212 55.809 56.048 -0.045 0.000 1.477 38 H CB 0.172 29.912 29.762 -0.037 0.000 1.520 38 H HN 0.527 nan 8.280 nan 0.000 0.521 39 E N 4.230 124.521 120.200 0.152 0.000 2.059 39 E HA 0.024 4.374 4.350 -0.000 0.000 0.262 39 E C 0.132 176.868 176.600 0.227 0.000 1.230 39 E CA -0.049 56.437 56.400 0.142 0.000 0.951 39 E CB 0.113 29.843 29.700 0.049 0.000 1.038 39 E HN 0.494 nan 8.360 nan 0.000 0.425 40 N N 1.448 120.231 118.700 0.138 0.000 2.815 40 N HA 0.168 4.908 4.740 -0.000 0.000 0.315 40 N C 0.299 175.828 175.510 0.032 0.000 1.320 40 N CA -0.749 52.334 53.050 0.056 0.000 0.846 40 N CB 1.085 39.538 38.487 -0.055 0.000 1.344 40 N HN 0.093 nan 8.380 nan 0.000 0.593 41 D N -0.187 120.219 120.400 0.011 0.000 2.116 41 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 41 D C 0.541 176.849 176.300 0.013 0.000 0.998 41 D CA 1.548 55.554 54.000 0.011 0.000 0.836 41 D CB -0.044 40.757 40.800 0.003 0.000 0.951 41 D HN 0.525 nan 8.370 nan 0.000 0.449 42 D N 0.215 120.619 120.400 0.008 0.000 2.085 42 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 42 D C 2.410 178.725 176.300 0.025 0.000 0.981 42 D CA 0.302 54.311 54.000 0.015 0.000 0.834 42 D CB -0.578 40.227 40.800 0.008 0.000 0.992 42 D HN -0.015 nan 8.370 nan 0.000 0.457 43 V N 1.476 121.405 119.914 0.025 0.000 2.278 43 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 43 V C 2.432 178.552 176.094 0.043 0.000 1.062 43 V CA 1.614 63.934 62.300 0.034 0.000 1.038 43 V CB -0.345 31.500 31.823 0.037 0.000 0.646 43 V HN 0.168 nan 8.190 nan 0.000 0.447 44 K N -0.311 120.115 120.400 0.043 0.000 2.020 44 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 44 K C 2.172 178.794 176.600 0.037 0.000 1.050 44 K CA 2.041 58.354 56.287 0.044 0.000 0.929 44 K CB -0.460 32.061 32.500 0.035 0.000 0.714 44 K HN 0.514 nan 8.250 nan 0.000 0.443 45 E N 0.542 120.760 120.200 0.030 0.000 2.106 45 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 45 E C 1.698 178.319 176.600 0.036 0.000 0.984 45 E CA 1.369 57.784 56.400 0.025 0.000 0.806 45 E CB -0.184 29.530 29.700 0.024 0.000 0.750 45 E HN 0.248 nan 8.360 nan 0.000 0.458 46 A N 1.109 123.961 122.820 0.054 0.000 1.858 46 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 46 A C 2.311 179.911 177.584 0.027 0.000 1.190 46 A CA 1.617 53.702 52.037 0.080 0.000 0.617 46 A CB -0.863 18.205 19.000 0.114 0.000 0.827 46 A HN 0.345 nan 8.150 nan 0.000 0.443 47 I N -0.891 119.711 120.570 0.053 0.000 2.121 47 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 47 I C 2.633 178.786 176.117 0.061 0.000 1.047 47 I CA 1.869 63.227 61.300 0.097 0.000 1.308 47 I CB -0.676 37.414 38.000 0.150 0.000 1.015 47 I HN 0.234 nan 8.210 nan 0.000 0.410 48 R N 0.995 121.496 120.500 0.001 0.000 2.127 48 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 48 R C 2.107 178.334 176.300 -0.123 0.000 1.134 48 R CA 1.164 57.213 56.100 -0.085 0.000 0.975 48 R CB -0.730 29.533 30.300 -0.061 0.000 0.865 48 R HN 0.484 nan 8.270 nan 0.000 0.447 49 R N 0.466 120.903 120.500 -0.104 0.000 2.307 49 R HA 0.097 4.437 4.340 -0.000 0.000 0.199 49 R C 0.327 176.425 176.300 -0.337 0.000 1.000 49 R CA 0.090 56.111 56.100 -0.131 0.000 1.023 49 R CB -0.206 30.104 30.300 0.017 0.000 0.908 49 R HN 0.140 nan 8.270 nan 0.000 0.473 50 L N 3.668 124.669 121.223 -0.371 0.000 2.455 50 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 50 L C -1.812 174.977 176.870 -0.135 0.000 1.174 50 L CA -1.957 52.666 54.840 -0.361 0.000 0.869 50 L CB -0.345 41.675 42.059 -0.065 0.000 1.130 50 L HN -0.204 nan 8.230 nan 0.000 0.474 51 P HA -0.126 nan 4.420 nan 0.000 0.267 51 P C 0.465 177.790 177.300 0.041 0.000 1.175 51 P CA 0.207 63.310 63.100 0.005 0.000 0.763 51 P CB 0.729 32.455 31.700 0.044 0.000 0.795 52 E N 2.705 122.923 120.200 0.030 0.000 2.065 52 E HA -0.290 4.060 4.350 -0.000 0.000 0.201 52 E C 1.652 178.294 176.600 0.071 0.000 1.016 52 E CA 2.508 58.945 56.400 0.061 0.000 0.818 52 E CB -0.620 29.098 29.700 0.030 0.000 0.749 52 E HN 0.677 nan 8.360 nan 0.000 0.453 53 N N -0.248 118.470 118.700 0.029 0.000 2.025 53 N HA -0.199 4.541 4.740 -0.000 0.000 0.194 53 N C 1.602 177.094 175.510 -0.029 0.000 1.044 53 N CA 1.375 54.425 53.050 0.001 0.000 0.851 53 N CB -0.730 37.752 38.487 -0.008 0.000 1.036 53 N HN 0.051 nan 8.380 nan 0.000 0.422 54 L N -0.248 120.951 121.223 -0.041 0.000 1.990 54 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 54 L C 2.335 179.112 176.870 -0.155 0.000 1.072 54 L CA 1.541 56.292 54.840 -0.147 0.000 0.755 54 L CB -1.590 40.415 42.059 -0.089 0.000 0.889 54 L HN 0.306 nan 8.230 nan 0.000 0.432 55 Y N 0.793 121.023 120.300 -0.117 0.000 2.097 55 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 55 Y C 2.418 178.291 175.900 -0.045 0.000 1.152 55 Y CA 2.095 60.150 58.100 -0.075 0.000 1.136 55 Y CB -0.242 38.178 38.460 -0.067 0.000 0.975 55 Y HN 0.330 nan 8.280 nan 0.000 0.498 56 D N -0.018 120.392 120.400 0.017 0.000 2.144 56 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 56 D C 1.661 177.910 176.300 -0.084 0.000 0.984 56 D CA 1.693 55.683 54.000 -0.017 0.000 0.834 56 D CB -0.519 40.319 40.800 0.063 0.000 0.955 56 D HN 0.500 nan 8.370 nan 0.000 0.465 57 D N 0.223 120.567 120.400 -0.093 0.000 2.104 57 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 57 D C 2.047 178.297 176.300 -0.084 0.000 0.994 57 D CA 1.063 55.022 54.000 -0.068 0.000 0.830 57 D CB 0.004 40.731 40.800 -0.122 0.000 0.959 57 D HN 0.065 nan 8.370 nan 0.000 0.452 58 R N 0.283 120.661 120.500 -0.203 0.000 2.127 58 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 58 R C 1.728 177.924 176.300 -0.172 0.000 1.134 58 R CA 0.957 56.955 56.100 -0.170 0.000 0.975 58 R CB -0.124 30.059 30.300 -0.194 0.000 0.865 58 R HN 0.095 nan 8.270 nan 0.000 0.447 59 V N 0.413 120.187 119.914 -0.232 0.000 2.379 59 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 59 V C 1.977 178.043 176.094 -0.046 0.000 1.044 59 V CA 1.662 63.868 62.300 -0.155 0.000 1.036 59 V CB -0.697 31.037 31.823 -0.148 0.000 0.664 59 V HN 0.275 nan 8.190 nan 0.000 0.453 60 F N 1.435 121.326 119.950 -0.099 0.000 2.075 60 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 60 F C 2.612 178.383 175.800 -0.049 0.000 1.113 60 F CA 1.691 59.655 58.000 -0.060 0.000 1.218 60 F CB -0.335 38.636 39.000 -0.048 0.000 0.984 60 F HN -0.041 nan 8.300 nan 0.000 0.472 61 R N 0.096 120.559 120.500 -0.061 0.000 2.105 61 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 61 R C 2.306 178.491 176.300 -0.192 0.000 1.135 61 R CA 1.940 57.969 56.100 -0.118 0.000 0.967 61 R CB -0.612 29.687 30.300 -0.002 0.000 0.861 61 R HN 0.361 nan 8.270 nan 0.000 0.442 62 I N 0.682 121.156 120.570 -0.161 0.000 2.439 62 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 62 I C 2.490 178.490 176.117 -0.195 0.000 1.139 62 I CA 1.005 62.216 61.300 -0.148 0.000 1.438 62 I CB -0.127 37.805 38.000 -0.114 0.000 1.085 62 I HN 0.149 nan 8.210 nan 0.000 0.427 63 K N 1.185 121.421 120.400 -0.274 0.000 2.026 63 K HA -0.209 4.110 4.320 -0.000 0.000 0.208 63 K C 2.389 178.769 176.600 -0.367 0.000 1.048 63 K CA 1.351 57.454 56.287 -0.305 0.000 0.929 63 K CB -0.098 32.257 32.500 -0.241 0.000 0.713 63 K HN 0.065 nan 8.250 nan 0.000 0.439 64 R N -0.089 120.073 120.500 -0.564 0.000 2.115 64 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 64 R C 2.055 178.223 176.300 -0.220 0.000 1.111 64 R CA 1.208 57.049 56.100 -0.431 0.000 0.976 64 R CB -0.188 29.805 30.300 -0.512 0.000 0.870 64 R HN 0.307 nan 8.270 nan 0.000 0.445 65 A N 1.082 123.784 122.820 -0.197 0.000 1.841 65 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 65 A C 2.141 179.658 177.584 -0.110 0.000 1.195 65 A CA 1.014 52.974 52.037 -0.128 0.000 0.611 65 A CB -0.559 18.373 19.000 -0.113 0.000 0.835 65 A HN 0.302 nan 8.150 nan 0.000 0.443 66 L N -0.388 120.764 121.223 -0.118 0.000 2.275 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 66 L C 2.188 179.008 176.870 -0.083 0.000 1.119 66 L CA 1.503 56.287 54.840 -0.093 0.000 0.790 66 L CB -0.613 41.393 42.059 -0.088 0.000 0.919 66 L HN 0.547 nan 8.230 nan 0.000 0.443 67 D N 0.480 120.822 120.400 -0.097 0.000 2.103 67 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 67 D C 2.229 178.494 176.300 -0.058 0.000 0.978 67 D CA 1.070 55.025 54.000 -0.075 0.000 0.829 67 D CB 0.099 40.848 40.800 -0.086 0.000 0.981 67 D HN 0.134 nan 8.370 nan 0.000 0.464 68 L N 0.146 121.331 121.223 -0.064 0.000 2.017 68 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 68 L C 2.648 179.489 176.870 -0.048 0.000 1.073 68 L CA 1.421 56.232 54.840 -0.048 0.000 0.745 68 L CB -0.794 41.233 42.059 -0.053 0.000 0.894 68 L HN 0.095 nan 8.230 nan 0.000 0.432 69 S N -0.307 115.358 115.700 -0.060 0.000 2.374 69 S HA -0.311 4.158 4.470 -0.000 0.000 0.227 69 S C 2.091 176.665 174.600 -0.044 0.000 1.037 69 S CA 1.868 60.035 58.200 -0.056 0.000 1.024 69 S CB -0.305 62.858 63.200 -0.062 0.000 0.861 69 S HN 0.422 nan 8.310 nan 0.000 0.456 70 M N 0.017 119.591 119.600 -0.043 0.000 2.296 70 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 70 M C 1.898 178.182 176.300 -0.027 0.000 1.064 70 M CA 1.413 56.692 55.300 -0.034 0.000 1.109 70 M CB -0.166 32.413 32.600 -0.034 0.000 1.396 70 M HN 0.292 nan 8.290 nan 0.000 0.430 71 R N -0.497 119.987 120.500 -0.026 0.000 2.362 71 R HA 0.074 4.414 4.340 -0.000 0.000 0.227 71 R C 0.095 176.386 176.300 -0.016 0.000 0.905 71 R CA 0.024 56.113 56.100 -0.018 0.000 1.067 71 R CB 0.578 30.870 30.300 -0.013 0.000 1.078 71 R HN 0.387 nan 8.270 nan 0.000 0.516 72 Q N 0.213 119.999 119.800 -0.023 0.000 2.494 72 Q HA -0.198 4.142 4.340 -0.000 0.000 0.266 72 Q C -0.906 175.085 176.000 -0.015 0.000 1.053 72 Q CA 1.248 57.038 55.803 -0.023 0.000 1.029 72 Q CB -1.719 27.008 28.738 -0.018 0.000 1.423 72 Q HN 0.523 nan 8.270 nan 0.000 0.516 73 Q N -0.210 119.582 119.800 -0.012 0.000 2.306 73 Q HA 0.723 5.063 4.340 -0.000 0.000 0.265 73 Q C 0.075 176.079 176.000 0.007 0.000 1.022 73 Q CA -0.647 55.160 55.803 0.006 0.000 0.853 73 Q CB 2.247 30.995 28.738 0.017 0.000 1.327 73 Q HN 0.285 nan 8.270 nan 0.000 0.449 74 I N 1.488 122.081 120.570 0.037 0.000 2.664 74 I HA 0.174 4.344 4.170 -0.000 0.000 0.308 74 I C -0.641 175.569 176.117 0.156 0.000 0.984 74 I CA -0.924 60.405 61.300 0.049 0.000 1.213 74 I CB 0.973 39.023 38.000 0.084 0.000 1.379 74 I HN 0.426 nan 8.210 nan 0.000 0.501 75 L N 7.492 128.842 121.223 0.211 0.000 2.452 75 L HA 0.353 4.693 4.340 -0.000 0.000 0.267 75 L C -2.163 175.075 176.870 0.612 0.000 1.188 75 L CA -1.767 53.292 54.840 0.366 0.000 0.821 75 L CB -0.397 41.859 42.059 0.329 0.000 1.102 75 L HN 0.334 nan 8.230 nan 0.000 0.470 76 P HA 0.037 nan 4.420 nan 0.000 0.266 76 P C 0.049 177.063 177.300 -0.477 0.000 1.195 76 P CA -0.029 63.072 63.100 0.002 0.000 0.768 76 P CB 0.216 31.893 31.700 -0.038 0.000 0.838 77 K N 2.560 122.466 120.400 -0.822 0.000 2.059 77 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 77 K C 1.738 177.810 176.600 -0.880 0.000 1.050 77 K CA 1.798 57.260 56.287 -1.376 0.000 0.927 77 K CB -0.459 31.554 32.500 -0.811 0.000 0.714 77 K HN 0.475 nan 8.250 nan 0.000 0.447 78 E N 1.274 121.211 120.200 -0.439 0.000 2.085 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 78 E C 1.727 178.243 176.600 -0.140 0.000 0.994 78 E CA 1.163 57.426 56.400 -0.227 0.000 0.801 78 E CB 0.098 29.719 29.700 -0.132 0.000 0.743 78 E HN 0.313 nan 8.360 nan 0.000 0.453 79 Q N -0.227 119.522 119.800 -0.085 0.000 2.253 79 Q HA 0.000 4.340 4.340 -0.000 0.000 0.210 79 Q C -0.924 175.267 176.000 0.319 0.000 0.907 79 Q CA -0.463 55.403 55.803 0.105 0.000 0.948 79 Q CB 0.261 29.079 28.738 0.134 0.000 1.033 79 Q HN 0.133 nan 8.270 nan 0.000 0.471 80 W N -0.011 121.299 121.300 0.017 0.000 2.213 80 W HA 0.277 4.937 4.660 -0.000 0.000 0.356 80 W C 0.334 176.877 176.519 0.039 0.000 1.273 80 W CA -1.090 56.266 57.345 0.018 0.000 1.391 80 W CB 0.255 29.716 29.460 0.001 0.000 1.187 80 W HN -0.213 nan 8.180 nan 0.000 0.649 81 T N 3.019 117.735 114.554 0.269 0.000 2.761 81 T HA 0.213 4.563 4.350 -0.000 0.000 0.296 81 T C 0.018 174.860 174.700 0.237 0.000 0.934 81 T CA -0.371 61.857 62.100 0.214 0.000 1.091 81 T CB 0.137 69.126 68.868 0.202 0.000 0.896 81 T HN -0.017 nan 8.240 nan 0.000 0.515 82 K N 2.487 122.983 120.400 0.160 0.000 2.183 82 K HA 0.183 4.503 4.320 -0.000 0.000 0.274 82 K C 0.625 177.219 176.600 -0.009 0.000 1.009 82 K CA -0.654 55.699 56.287 0.111 0.000 0.888 82 K CB 1.149 33.700 32.500 0.086 0.000 1.078 82 K HN 0.636 nan 8.250 nan 0.000 0.459 83 Y N 3.342 123.468 120.300 -0.289 0.000 2.139 83 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 83 Y C 1.211 176.922 175.900 -0.316 0.000 1.179 83 Y CA 2.044 59.756 58.100 -0.647 0.000 1.161 83 Y CB 0.159 38.221 38.460 -0.664 0.000 0.970 83 Y HN 0.683 nan 8.280 nan 0.000 0.511 84 E N 0.623 120.725 120.200 -0.163 0.000 2.219 84 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 84 E C 0.432 176.907 176.600 -0.209 0.000 0.998 84 E CA 1.623 57.911 56.400 -0.188 0.000 0.818 84 E CB -0.218 29.471 29.700 -0.019 0.000 0.741 84 E HN 0.657 nan 8.360 nan 0.000 0.477 85 E N 1.532 121.639 120.200 -0.155 0.000 2.427 85 E HA 0.054 4.404 4.350 -0.000 0.000 0.259 85 E C -0.738 175.812 176.600 -0.084 0.000 1.267 85 E CA -0.251 56.098 56.400 -0.085 0.000 1.425 85 E CB 0.015 29.709 29.700 -0.009 0.000 1.482 85 E HN 0.059 nan 8.360 nan 0.000 0.460 86 D N 2.385 122.684 120.400 -0.169 0.000 2.470 86 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 86 D C -0.330 175.972 176.300 0.003 0.000 1.196 86 D CA -0.455 53.482 54.000 -0.105 0.000 0.979 86 D CB 0.122 40.780 40.800 -0.237 0.000 1.059 86 D HN -0.086 nan 8.370 nan 0.000 0.515 87 K N 1.543 122.000 120.400 0.096 0.000 2.315 87 K HA 0.156 4.476 4.320 -0.000 0.000 0.291 87 K C -0.046 176.659 176.600 0.175 0.000 1.074 87 K CA -0.231 56.160 56.287 0.174 0.000 0.936 87 K CB 0.131 32.787 32.500 0.260 0.000 1.049 87 K HN 0.146 nan 8.250 nan 0.000 0.471 88 S N 4.513 120.259 115.700 0.077 0.000 2.699 88 S HA 0.017 4.487 4.470 -0.000 0.000 0.251 88 S C 0.751 175.322 174.600 -0.048 0.000 1.179 88 S CA -0.633 57.550 58.200 -0.029 0.000 1.200 88 S CB -0.772 62.418 63.200 -0.017 0.000 0.848 88 S HN 0.740 nan 8.310 nan 0.000 0.472 89 Y N -0.399 119.951 120.300 0.083 0.000 2.384 89 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 89 Y C 1.694 177.730 175.900 0.226 0.000 1.152 89 Y CA 0.374 58.555 58.100 0.135 0.000 1.258 89 Y CB -0.408 38.129 38.460 0.128 0.000 0.979 89 Y HN 0.357 nan 8.280 nan 0.000 0.549 90 L N 1.168 122.087 121.223 -0.507 0.000 2.127 90 L HA -0.025 4.315 4.340 -0.000 0.000 0.203 90 L C 2.126 178.997 176.870 0.002 0.000 1.080 90 L CA 1.270 55.984 54.840 -0.210 0.000 0.768 90 L CB -1.074 40.740 42.059 -0.407 0.000 0.924 90 L HN 0.327 nan 8.230 nan 0.000 0.444 91 E N 0.209 120.362 120.200 -0.078 0.000 2.095 91 E HA -0.276 4.074 4.350 -0.000 0.000 0.212 91 E C -0.411 176.182 176.600 -0.013 0.000 1.044 91 E CA 2.123 58.502 56.400 -0.036 0.000 0.857 91 E CB -1.525 28.148 29.700 -0.045 0.000 0.764 91 E HN 0.426 nan 8.360 nan 0.000 0.462 92 P HA -0.209 nan 4.420 nan 0.000 0.213 92 P C 1.210 178.431 177.300 -0.130 0.000 1.176 92 P CA 1.660 64.679 63.100 -0.134 0.000 0.919 92 P CB -0.311 31.214 31.700 -0.292 0.000 0.791 93 Y N -0.991 119.320 120.300 0.019 0.000 2.097 93 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 93 Y C 2.516 178.422 175.900 0.010 0.000 1.152 93 Y CA 0.905 59.020 58.100 0.025 0.000 1.136 93 Y CB -1.555 36.936 38.460 0.052 0.000 0.975 93 Y HN -0.161 nan 8.280 nan 0.000 0.498 94 L N 0.758 122.074 121.223 0.156 0.000 2.013 94 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 94 L C 1.992 178.886 176.870 0.040 0.000 1.073 94 L CA 1.772 56.657 54.840 0.074 0.000 0.753 94 L CB -1.074 41.005 42.059 0.033 0.000 0.890 94 L HN 0.190 nan 8.230 nan 0.000 0.432 95 K N -0.737 119.674 120.400 0.019 0.000 1.975 95 K HA -0.229 4.090 4.320 -0.000 0.000 0.225 95 K C 1.823 178.428 176.600 0.009 0.000 1.050 95 K CA 1.815 58.104 56.287 0.003 0.000 0.992 95 K CB -0.373 32.119 32.500 -0.014 0.000 0.738 95 K HN 0.247 nan 8.250 nan 0.000 0.446 96 E N 0.641 120.844 120.200 0.004 0.000 2.072 96 E HA -0.257 4.093 4.350 -0.000 0.000 0.218 96 E C 2.186 178.799 176.600 0.022 0.000 1.051 96 E CA 1.556 57.962 56.400 0.010 0.000 0.880 96 E CB -1.045 28.660 29.700 0.008 0.000 0.783 96 E HN 0.118 nan 8.360 nan 0.000 0.473 97 V N 2.281 122.219 119.914 0.040 0.000 2.236 97 V HA -0.340 3.780 4.120 -0.000 0.000 0.255 97 V C 2.504 178.611 176.094 0.021 0.000 1.068 97 V CA 2.394 64.715 62.300 0.035 0.000 1.044 97 V CB -0.732 31.118 31.823 0.046 0.000 0.653 97 V HN 0.252 nan 8.190 nan 0.000 0.448 98 I N -0.710 119.871 120.570 0.018 0.000 2.118 98 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 98 I C 2.682 178.806 176.117 0.012 0.000 1.070 98 I CA 2.301 63.608 61.300 0.012 0.000 1.327 98 I CB -0.919 37.086 38.000 0.008 0.000 1.034 98 I HN 0.293 nan 8.210 nan 0.000 0.405 99 R N 1.133 121.640 120.500 0.011 0.000 2.112 99 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 99 R C 2.362 178.670 176.300 0.014 0.000 1.137 99 R CA 2.375 58.482 56.100 0.011 0.000 0.944 99 R CB -0.155 30.149 30.300 0.007 0.000 0.857 99 R HN 0.551 nan 8.270 nan 0.000 0.435 100 E N -0.194 120.012 120.200 0.011 0.000 2.077 100 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 100 E C 2.107 178.713 176.600 0.009 0.000 0.989 100 E CA 1.086 57.490 56.400 0.006 0.000 0.800 100 E CB -0.407 29.293 29.700 0.000 0.000 0.746 100 E HN 0.371 nan 8.360 nan 0.000 0.452 101 R N 1.527 122.034 120.500 0.012 0.000 2.115 101 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 101 R C 2.033 178.348 176.300 0.024 0.000 1.111 101 R CA 0.954 57.063 56.100 0.015 0.000 0.976 101 R CB 0.071 30.378 30.300 0.011 0.000 0.870 101 R HN -0.022 nan 8.270 nan 0.000 0.445 102 K N 1.091 121.506 120.400 0.025 0.000 2.002 102 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 102 K C 1.940 178.570 176.600 0.050 0.000 1.048 102 K CA 1.846 58.151 56.287 0.031 0.000 0.930 102 K CB -0.266 32.249 32.500 0.024 0.000 0.714 102 K HN 0.416 nan 8.250 nan 0.000 0.438 103 E N 1.269 121.501 120.200 0.052 0.000 2.013 103 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 103 E C 2.084 178.753 176.600 0.116 0.000 1.018 103 E CA 1.505 57.955 56.400 0.082 0.000 0.834 103 E CB -0.113 29.622 29.700 0.058 0.000 0.770 103 E HN 0.131 nan 8.360 nan 0.000 0.459 104 R N 0.350 120.891 120.500 0.069 0.000 2.162 104 R HA -0.280 4.060 4.340 -0.000 0.000 0.245 104 R C 2.557 178.930 176.300 0.122 0.000 1.129 104 R CA 2.455 58.600 56.100 0.075 0.000 0.940 104 R CB -0.520 29.791 30.300 0.018 0.000 0.875 104 R HN 0.411 nan 8.270 nan 0.000 0.437 105 E N -0.147 120.102 120.200 0.083 0.000 2.048 105 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 105 E C 2.002 178.661 176.600 0.097 0.000 1.021 105 E CA 1.803 58.248 56.400 0.076 0.000 0.825 105 E CB -0.103 29.626 29.700 0.047 0.000 0.756 105 E HN 0.265 nan 8.360 nan 0.000 0.454 106 E N -0.165 120.094 120.200 0.099 0.000 2.085 106 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 106 E C 1.513 178.184 176.600 0.118 0.000 0.994 106 E CA 1.237 57.689 56.400 0.087 0.000 0.801 106 E CB -0.290 29.454 29.700 0.073 0.000 0.743 106 E HN 0.358 nan 8.360 nan 0.000 0.453 107 W N 0.172 121.472 121.300 -0.001 0.000 2.421 107 W HA -0.100 4.560 4.660 -0.000 0.000 0.270 107 W C 1.866 178.385 176.519 -0.001 0.000 1.233 107 W CA 1.588 58.932 57.345 -0.001 0.000 1.226 107 W CB -0.079 29.381 29.460 -0.000 0.000 1.121 107 W HN 0.148 nan 8.180 nan 0.000 0.579 108 A N -0.241 122.721 122.820 0.236 0.000 2.238 108 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 108 A C 1.954 179.559 177.584 0.035 0.000 1.177 108 A CA 0.606 52.731 52.037 0.147 0.000 0.804 108 A CB -0.356 18.725 19.000 0.135 0.000 0.823 108 A HN 0.095 nan 8.150 nan 0.000 0.482 109 K N 0.816 121.211 120.400 -0.010 0.000 1.963 109 K HA -0.066 4.254 4.320 -0.000 0.000 0.216 109 K C 0.403 176.965 176.600 -0.062 0.000 1.045 109 K CA 1.558 57.825 56.287 -0.033 0.000 0.954 109 K CB -0.323 32.153 32.500 -0.039 0.000 0.732 109 K HN 0.711 nan 8.250 nan 0.000 0.442 110 K N 0.000 120.329 120.400 -0.119 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 110 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543