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 2bng_1_C DATA FIRST_RESID 10 DATA SEQUENCE ETPETTEAIR AVEAFLNALQ NEDFDTVDAA LGDDLVYENV GFSRIRGGRR DATA SEQUENCE TATLLRRXQG RVGFEVKIHR IGADGAAVLT ERTDALIIGP LRVQFWVCGV DATA SEQUENCE FEVDDGRITL WRDYFDVYDX FKGLLRGLVA LVVPSLKATL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.599 176.600 -0.002 0.000 1.382 10 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 10 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 11 T N 2.943 117.495 114.554 -0.003 0.000 2.794 11 T HA 0.458 4.809 4.350 0.000 0.000 0.296 11 T C -2.003 172.696 174.700 -0.003 0.000 0.949 11 T CA -1.384 60.714 62.100 -0.003 0.000 1.101 11 T CB 0.376 69.241 68.868 -0.005 0.000 0.905 11 T HN 0.068 nan 8.240 nan 0.000 0.516 12 P HA 0.255 nan 4.420 nan 0.000 0.271 12 P C 0.756 178.056 177.300 -0.001 0.000 1.216 12 P CA -0.368 62.732 63.100 0.000 0.000 0.776 12 P CB 0.755 32.455 31.700 0.002 0.000 0.881 13 E N 0.986 121.186 120.200 0.001 0.000 2.284 13 E HA -0.142 4.208 4.350 0.000 0.000 0.200 13 E C 1.614 178.215 176.600 0.002 0.000 1.008 13 E CA 1.360 57.761 56.400 0.001 0.000 0.829 13 E CB -0.885 28.818 29.700 0.005 0.000 0.744 13 E HN 0.497 nan 8.360 nan 0.000 0.491 14 T N 0.574 115.131 114.554 0.004 0.000 2.674 14 T HA -0.113 4.237 4.350 0.000 0.000 0.265 14 T C 1.855 176.554 174.700 -0.002 0.000 1.039 14 T CA 2.007 64.110 62.100 0.005 0.000 1.150 14 T CB -0.232 68.640 68.868 0.008 0.000 0.864 14 T HN 0.248 nan 8.240 nan 0.000 0.427 15 T N 1.566 116.117 114.554 -0.005 0.000 2.746 15 T HA -0.069 4.281 4.350 0.000 0.000 0.267 15 T C 1.867 176.557 174.700 -0.017 0.000 1.039 15 T CA 1.143 63.237 62.100 -0.011 0.000 1.142 15 T CB -0.245 68.617 68.868 -0.009 0.000 0.866 15 T HN 0.469 nan 8.240 nan 0.000 0.444 16 E N 0.733 120.924 120.200 -0.015 0.000 2.058 16 E HA -0.128 4.222 4.350 0.000 0.000 0.194 16 E C 2.520 179.104 176.600 -0.028 0.000 0.997 16 E CA 1.051 57.439 56.400 -0.020 0.000 0.801 16 E CB -0.194 29.498 29.700 -0.014 0.000 0.746 16 E HN 0.488 nan 8.360 nan 0.000 0.450 17 A N 0.911 123.718 122.820 -0.022 0.000 1.877 17 A HA -0.183 4.137 4.320 0.000 0.000 0.216 17 A C 2.133 179.686 177.584 -0.053 0.000 1.186 17 A CA 1.158 53.179 52.037 -0.027 0.000 0.620 17 A CB -0.624 18.375 19.000 -0.003 0.000 0.822 17 A HN 0.207 nan 8.150 nan 0.000 0.443 18 I N -1.101 119.444 120.570 -0.042 0.000 2.127 18 I HA -0.302 3.868 4.170 0.000 0.000 0.241 18 I C 2.784 178.851 176.117 -0.082 0.000 1.075 18 I CA 1.807 63.072 61.300 -0.058 0.000 1.334 18 I CB -0.340 37.641 38.000 -0.032 0.000 1.040 18 I HN 0.323 nan 8.210 nan 0.000 0.405 19 R N 0.595 121.058 120.500 -0.063 0.000 2.105 19 R HA -0.189 4.152 4.340 0.000 0.000 0.239 19 R C 2.382 178.636 176.300 -0.077 0.000 1.135 19 R CA 1.537 57.598 56.100 -0.064 0.000 0.967 19 R CB -0.271 30.002 30.300 -0.045 0.000 0.861 19 R HN 0.414 nan 8.270 nan 0.000 0.442 20 A N 0.028 122.801 122.820 -0.079 0.000 1.902 20 A HA -0.124 4.196 4.320 0.000 0.000 0.217 20 A C 2.230 179.740 177.584 -0.122 0.000 1.181 20 A CA 1.558 53.544 52.037 -0.084 0.000 0.623 20 A CB -0.505 18.448 19.000 -0.079 0.000 0.818 20 A HN 0.196 nan 8.150 nan 0.000 0.443 21 V N 0.021 119.810 119.914 -0.208 0.000 2.358 21 V HA -0.255 3.865 4.120 0.000 0.000 0.246 21 V C 2.402 178.329 176.094 -0.278 0.000 1.047 21 V CA 2.251 64.321 62.300 -0.384 0.000 1.035 21 V CB -0.864 30.575 31.823 -0.639 0.000 0.658 21 V HN 0.634 nan 8.190 nan 0.000 0.452 22 E N 0.377 120.460 120.200 -0.195 0.000 2.051 22 E HA -0.195 4.155 4.350 0.000 0.000 0.192 22 E C 2.359 178.877 176.600 -0.136 0.000 0.991 22 E CA 1.328 57.635 56.400 -0.154 0.000 0.799 22 E CB -0.371 29.262 29.700 -0.111 0.000 0.748 22 E HN 0.587 nan 8.360 nan 0.000 0.449 23 A N 1.096 123.856 122.820 -0.100 0.000 1.908 23 A HA -0.214 4.106 4.320 0.000 0.000 0.218 23 A C 2.007 179.542 177.584 -0.082 0.000 1.181 23 A CA 1.343 53.332 52.037 -0.080 0.000 0.627 23 A CB -0.760 18.210 19.000 -0.050 0.000 0.818 23 A HN 0.367 nan 8.150 nan 0.000 0.445 24 F N 0.600 120.416 119.950 -0.223 0.000 2.102 24 F HA -0.121 4.406 4.527 0.000 0.000 0.298 24 F C 1.848 177.489 175.800 -0.265 0.000 1.105 24 F CA 1.761 59.608 58.000 -0.256 0.000 1.239 24 F CB -0.409 38.392 39.000 -0.332 0.000 0.991 24 F HN 0.135 nan 8.300 nan 0.000 0.474 25 L N 0.317 121.203 121.223 -0.563 0.000 2.093 25 L HA -0.234 4.106 4.340 0.000 0.000 0.208 25 L C 2.313 178.952 176.870 -0.385 0.000 1.085 25 L CA 1.192 55.694 54.840 -0.564 0.000 0.755 25 L CB -0.910 40.965 42.059 -0.306 0.000 0.904 25 L HN 0.183 nan 8.230 nan 0.000 0.435 26 N N 0.387 118.924 118.700 -0.273 0.000 2.166 26 N HA -0.155 4.586 4.740 0.000 0.000 0.186 26 N C 1.907 177.278 175.510 -0.232 0.000 1.019 26 N CA 1.526 54.453 53.050 -0.204 0.000 0.856 26 N CB -0.229 38.170 38.487 -0.148 0.000 0.993 26 N HN 0.325 nan 8.380 nan 0.000 0.426 27 A N 1.493 124.146 122.820 -0.277 0.000 1.902 27 A HA -0.068 4.252 4.320 0.000 0.000 0.217 27 A C 2.424 179.800 177.584 -0.348 0.000 1.181 27 A CA 0.870 52.741 52.037 -0.276 0.000 0.623 27 A CB -0.708 18.165 19.000 -0.212 0.000 0.818 27 A HN 0.192 nan 8.150 nan 0.000 0.443 28 L N -1.029 119.936 121.223 -0.430 0.000 2.017 28 L HA -0.265 4.075 4.340 0.000 0.000 0.208 28 L C 2.956 179.782 176.870 -0.074 0.000 1.073 28 L CA 2.022 56.695 54.840 -0.278 0.000 0.745 28 L CB -0.508 41.305 42.059 -0.410 0.000 0.894 28 L HN 0.628 nan 8.230 nan 0.000 0.432 29 Q N 0.042 119.777 119.800 -0.108 0.000 2.084 29 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 29 Q C 1.589 177.529 176.000 -0.100 0.000 0.978 29 Q CA 1.705 57.481 55.803 -0.045 0.000 0.844 29 Q CB 0.121 28.815 28.738 -0.074 0.000 0.898 29 Q HN 0.430 nan 8.270 nan 0.000 0.426 30 N N 0.598 119.200 118.700 -0.163 0.000 2.467 30 N HA -0.024 4.717 4.740 0.000 0.000 0.184 30 N C -0.661 174.699 175.510 -0.249 0.000 1.106 30 N CA 0.679 53.626 53.050 -0.172 0.000 0.892 30 N CB 0.365 38.758 38.487 -0.157 0.000 0.969 30 N HN 0.291 nan 8.380 nan 0.000 0.454 31 E N 0.161 120.124 120.200 -0.395 0.000 2.513 31 E HA -0.203 4.147 4.350 0.000 0.000 0.257 31 E C -0.933 175.136 176.600 -0.885 0.000 1.098 31 E CA 0.329 56.251 56.400 -0.796 0.000 0.752 31 E CB -1.210 28.276 29.700 -0.357 0.000 1.324 31 E HN 0.253 nan 8.360 nan 0.000 0.403 32 D N -0.270 119.758 120.400 -0.620 0.000 2.522 32 D HA 0.126 4.766 4.640 0.000 0.000 0.218 32 D C 0.289 176.431 176.300 -0.263 0.000 1.149 32 D CA -0.320 53.484 54.000 -0.327 0.000 0.981 32 D CB -0.189 40.495 40.800 -0.195 0.000 1.041 32 D HN 0.038 nan 8.370 nan 0.000 0.518 33 F N 0.718 120.682 119.950 0.025 0.000 2.456 33 F HA 0.009 4.536 4.527 0.000 0.000 0.298 33 F C 1.832 177.659 175.800 0.045 0.000 1.104 33 F CA 0.317 58.344 58.000 0.044 0.000 1.435 33 F CB 0.056 39.087 39.000 0.052 0.000 1.078 33 F HN 0.242 nan 8.300 nan 0.000 0.546 34 D N -0.679 119.822 120.400 0.169 0.000 2.149 34 D HA -0.103 4.538 4.640 0.000 0.000 0.201 34 D C 2.251 178.600 176.300 0.080 0.000 0.972 34 D CA 1.479 55.546 54.000 0.111 0.000 0.835 34 D CB -0.726 40.119 40.800 0.074 0.000 0.966 34 D HN 0.149 nan 8.370 nan 0.000 0.476 35 T N 0.490 115.074 114.554 0.050 0.000 2.821 35 T HA -0.072 4.278 4.350 0.000 0.000 0.267 35 T C 2.252 177.008 174.700 0.093 0.000 1.046 35 T CA 0.530 62.654 62.100 0.040 0.000 1.139 35 T CB -0.253 68.612 68.868 -0.006 0.000 0.871 35 T HN -0.030 nan 8.240 nan 0.000 0.454 36 V N 2.144 122.136 119.914 0.130 0.000 2.287 36 V HA -0.206 3.914 4.120 0.000 0.000 0.248 36 V C 2.435 178.653 176.094 0.207 0.000 1.053 36 V CA 1.779 64.231 62.300 0.253 0.000 1.027 36 V CB -0.552 31.459 31.823 0.313 0.000 0.646 36 V HN 0.435 nan 8.190 nan 0.000 0.447 37 D N 0.306 120.808 120.400 0.169 0.000 2.104 37 D HA -0.155 4.485 4.640 0.000 0.000 0.194 37 D C 2.208 178.550 176.300 0.070 0.000 0.994 37 D CA 1.793 55.862 54.000 0.115 0.000 0.830 37 D CB -0.267 40.596 40.800 0.105 0.000 0.959 37 D HN 0.459 nan 8.370 nan 0.000 0.452 38 A N 0.746 123.603 122.820 0.062 0.000 1.969 38 A HA 0.023 4.343 4.320 0.000 0.000 0.218 38 A C 2.233 179.826 177.584 0.014 0.000 1.169 38 A CA 1.843 53.901 52.037 0.034 0.000 0.635 38 A CB -0.373 18.644 19.000 0.029 0.000 0.810 38 A HN 0.236 nan 8.150 nan 0.000 0.445 39 A N -0.838 121.993 122.820 0.020 0.000 2.067 39 A HA 0.351 4.671 4.320 0.000 0.000 0.217 39 A C 0.895 178.400 177.584 -0.131 0.000 1.156 39 A CA 0.280 52.292 52.037 -0.042 0.000 0.683 39 A CB -0.232 18.777 19.000 0.016 0.000 0.808 39 A HN 0.402 nan 8.150 nan 0.000 0.455 40 L N 0.656 121.822 121.223 -0.095 0.000 2.272 40 L HA 0.482 4.822 4.340 0.000 0.000 0.289 40 L C 0.864 177.711 176.870 -0.038 0.000 1.032 40 L CA -0.820 53.952 54.840 -0.113 0.000 0.810 40 L CB 1.325 43.339 42.059 -0.075 0.000 1.205 40 L HN 0.266 nan 8.230 nan 0.000 0.422 41 G N 1.157 109.938 108.800 -0.033 0.000 2.491 41 G HA2 0.001 3.961 3.960 0.000 0.000 0.238 41 G HA3 0.001 3.961 3.960 0.000 0.000 0.238 41 G C 0.470 175.379 174.900 0.015 0.000 1.277 41 G CA -0.408 44.690 45.100 -0.003 0.000 0.851 41 G HN 0.709 nan 8.290 nan 0.000 0.573 42 D N 0.843 121.254 120.400 0.018 0.000 2.158 42 D HA -0.095 4.545 4.640 0.000 0.000 0.197 42 D C 1.070 177.388 176.300 0.030 0.000 0.995 42 D CA 1.326 55.341 54.000 0.025 0.000 0.846 42 D CB 0.149 40.962 40.800 0.021 0.000 0.941 42 D HN 0.411 nan 8.370 nan 0.000 0.456 43 D N -0.214 120.203 120.400 0.029 0.000 2.491 43 D HA 0.100 4.740 4.640 0.000 0.000 0.228 43 D C 0.046 176.372 176.300 0.044 0.000 1.183 43 D CA -0.434 53.586 54.000 0.033 0.000 0.827 43 D CB -0.157 40.659 40.800 0.027 0.000 0.989 43 D HN 0.051 nan 8.370 nan 0.000 0.494 44 L N 1.562 122.817 121.223 0.053 0.000 2.615 44 L HA -0.013 4.327 4.340 0.000 0.000 0.284 44 L C -0.242 176.684 176.870 0.093 0.000 1.237 44 L CA 0.314 55.201 54.840 0.079 0.000 0.905 44 L CB 0.535 42.650 42.059 0.093 0.000 1.149 44 L HN -0.018 nan 8.230 nan 0.000 0.499 45 V N 6.913 126.886 119.914 0.097 0.000 2.384 45 V HA 0.421 4.541 4.120 0.000 0.000 0.287 45 V C -1.290 174.889 176.094 0.143 0.000 1.020 45 V CA -0.605 61.749 62.300 0.089 0.000 0.850 45 V CB 1.230 33.073 31.823 0.034 0.000 0.987 45 V HN 0.749 nan 8.190 nan 0.000 0.436 46 Y N 5.116 125.387 120.300 -0.048 0.000 2.345 46 Y HA 0.685 5.236 4.550 0.000 0.000 0.331 46 Y C -0.311 175.437 175.900 -0.253 0.000 0.959 46 Y CA -1.187 56.815 58.100 -0.164 0.000 1.204 46 Y CB 1.508 39.873 38.460 -0.159 0.000 1.135 46 Y HN 0.835 nan 8.280 nan 0.000 0.477 47 E N 4.882 124.798 120.200 -0.472 0.000 2.199 47 E HA 0.313 4.663 4.350 0.000 0.000 0.265 47 E C -1.080 175.152 176.600 -0.614 0.000 0.882 47 E CA -0.929 55.152 56.400 -0.531 0.000 0.759 47 E CB 1.067 30.569 29.700 -0.329 0.000 1.148 47 E HN 0.549 nan 8.360 nan 0.000 0.412 48 N N 2.439 120.803 118.700 -0.560 0.000 2.462 48 N HA 0.119 4.859 4.740 0.000 0.000 0.242 48 N C -0.514 174.848 175.510 -0.246 0.000 1.010 48 N CA -0.206 52.687 53.050 -0.262 0.000 0.939 48 N CB 1.435 39.906 38.487 -0.027 0.000 1.127 48 N HN 0.191 nan 8.380 nan 0.000 0.509 49 V N 1.644 121.307 119.914 -0.418 0.000 2.509 49 V HA 0.111 4.231 4.120 0.000 0.000 0.297 49 V C 1.545 177.482 176.094 -0.263 0.000 1.014 49 V CA 0.981 63.039 62.300 -0.405 0.000 1.127 49 V CB 0.263 31.731 31.823 -0.593 0.000 0.925 49 V HN 1.026 nan 8.190 nan 0.000 0.480 50 G N 4.035 112.663 108.800 -0.286 0.000 2.176 50 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 50 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 50 G C 0.296 174.738 174.900 -0.764 0.000 0.979 50 G CA 0.666 45.477 45.100 -0.482 0.000 0.641 50 G HN 0.657 nan 8.290 nan 0.000 0.530 51 F N 0.850 120.693 119.950 -0.177 0.000 2.577 51 F HA 0.441 4.968 4.527 0.000 0.000 0.282 51 F C 1.227 176.945 175.800 -0.138 0.000 0.957 51 F CA 0.792 58.723 58.000 -0.116 0.000 1.168 51 F CB 0.702 39.682 39.000 -0.033 0.000 0.958 51 F HN 0.600 nan 8.300 nan 0.000 0.702 52 S N 0.063 115.737 115.700 -0.045 0.000 2.535 52 S HA 0.632 5.103 4.470 0.000 0.000 0.272 52 S C -1.204 173.246 174.600 -0.250 0.000 1.149 52 S CA -0.847 57.268 58.200 -0.140 0.000 0.888 52 S CB 2.708 65.813 63.200 -0.158 0.000 1.110 52 S HN 0.207 nan 8.310 nan 0.000 0.463 53 R N 2.096 122.476 120.500 -0.201 0.000 2.532 53 R HA 0.738 5.078 4.340 0.000 0.000 0.297 53 R C -1.650 174.570 176.300 -0.134 0.000 0.984 53 R CA -0.718 55.261 56.100 -0.201 0.000 0.884 53 R CB 1.097 31.312 30.300 -0.141 0.000 1.182 53 R HN 0.837 nan 8.270 nan 0.000 0.442 54 I N 3.895 124.398 120.570 -0.112 0.000 2.608 54 I HA 0.477 4.647 4.170 0.000 0.000 0.295 54 I C -0.290 175.853 176.117 0.043 0.000 1.049 54 I CA -1.091 60.207 61.300 -0.002 0.000 1.063 54 I CB 2.269 40.317 38.000 0.079 0.000 1.248 54 I HN 0.485 nan 8.210 nan 0.000 0.424 55 R N 3.911 124.436 120.500 0.042 0.000 2.387 55 R HA 0.722 5.062 4.340 0.000 0.000 0.314 55 R C -0.502 175.833 176.300 0.059 0.000 0.958 55 R CA -0.837 55.292 56.100 0.048 0.000 0.846 55 R CB 1.861 32.176 30.300 0.025 0.000 1.147 55 R HN 0.918 nan 8.270 nan 0.000 0.447 56 G N 0.946 109.788 108.800 0.069 0.000 3.363 56 G HA2 -0.087 3.873 3.960 0.000 0.000 0.685 56 G HA3 -0.087 3.873 3.960 0.000 0.000 0.685 56 G C 0.522 175.469 174.900 0.079 0.000 1.199 56 G CA -0.528 44.610 45.100 0.063 0.000 0.946 56 G HN 0.706 nan 8.290 nan 0.000 0.558 57 G N 1.148 109.988 108.800 0.066 0.000 2.440 57 G HA2 -0.167 3.794 3.960 0.000 0.000 0.218 57 G HA3 -0.167 3.794 3.960 0.000 0.000 0.218 57 G C 1.678 176.622 174.900 0.073 0.000 1.154 57 G CA 1.509 46.649 45.100 0.066 0.000 0.767 57 G HN 0.794 nan 8.290 nan 0.000 0.552 58 R N -0.361 120.175 120.500 0.060 0.000 2.092 58 R HA 0.046 4.386 4.340 0.000 0.000 0.231 58 R C 2.645 178.982 176.300 0.063 0.000 1.119 58 R CA 1.206 57.340 56.100 0.058 0.000 0.970 58 R CB -0.234 30.093 30.300 0.044 0.000 0.864 58 R HN 0.310 nan 8.270 nan 0.000 0.440 59 R N 0.122 120.661 120.500 0.065 0.000 2.075 59 R HA -0.079 4.261 4.340 0.000 0.000 0.232 59 R C 1.720 178.076 176.300 0.094 0.000 1.126 59 R CA 1.850 57.991 56.100 0.068 0.000 0.963 59 R CB -0.140 30.197 30.300 0.061 0.000 0.858 59 R HN 0.088 nan 8.270 nan 0.000 0.435 60 T N 0.459 115.086 114.554 0.122 0.000 2.777 60 T HA -0.052 4.299 4.350 0.000 0.000 0.266 60 T C 1.814 176.611 174.700 0.162 0.000 1.040 60 T CA 1.226 63.425 62.100 0.164 0.000 1.141 60 T CB -0.305 68.678 68.868 0.192 0.000 0.868 60 T HN 0.450 nan 8.240 nan 0.000 0.444 61 A N 1.864 124.769 122.820 0.143 0.000 1.908 61 A HA -0.161 4.159 4.320 0.000 0.000 0.218 61 A C 2.625 180.265 177.584 0.094 0.000 1.181 61 A CA 2.416 54.544 52.037 0.151 0.000 0.627 61 A CB -1.262 17.815 19.000 0.129 0.000 0.818 61 A HN 0.635 nan 8.150 nan 0.000 0.445 62 T N -2.684 111.904 114.554 0.055 0.000 2.985 62 T HA 0.006 4.356 4.350 0.000 0.000 0.266 62 T C 1.743 176.441 174.700 -0.005 0.000 1.076 62 T CA 1.138 63.238 62.100 -0.000 0.000 1.135 62 T CB -0.364 68.504 68.868 0.001 0.000 0.890 62 T HN 0.133 nan 8.240 nan 0.000 0.480 63 L N 0.864 122.118 121.223 0.051 0.000 2.012 63 L HA 0.107 4.447 4.340 0.000 0.000 0.210 63 L C 2.465 179.389 176.870 0.090 0.000 1.073 63 L CA 1.613 56.498 54.840 0.075 0.000 0.748 63 L CB -0.618 41.513 42.059 0.120 0.000 0.891 63 L HN 0.286 nan 8.230 nan 0.000 0.431 64 L N -1.073 120.232 121.223 0.138 0.000 2.046 64 L HA -0.220 4.121 4.340 0.000 0.000 0.208 64 L C 2.757 179.618 176.870 -0.016 0.000 1.077 64 L CA 1.486 56.466 54.840 0.233 0.000 0.747 64 L CB -0.596 41.681 42.059 0.364 0.000 0.896 64 L HN 0.288 nan 8.230 nan 0.000 0.432 65 R N 0.308 120.583 120.500 -0.375 0.000 2.105 65 R HA -0.125 4.215 4.340 0.000 0.000 0.239 65 R C 1.260 177.204 176.300 -0.594 0.000 1.135 65 R CA 1.010 56.454 56.100 -1.093 0.000 0.967 65 R CB 0.087 29.986 30.300 -0.669 0.000 0.861 65 R HN 0.283 nan 8.270 nan 0.000 0.442 69 G N 3.100 111.893 108.800 -0.012 0.000 2.179 69 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 69 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 69 G C 0.600 175.478 174.900 -0.037 0.000 0.977 69 G CA 0.900 45.987 45.100 -0.023 0.000 0.641 69 G HN 0.558 nan 8.290 nan 0.000 0.533 70 R N -1.269 119.201 120.500 -0.051 0.000 2.243 70 R HA 0.559 4.899 4.340 0.000 0.000 0.193 70 R C 0.526 176.783 176.300 -0.072 0.000 0.933 70 R CA 0.919 56.991 56.100 -0.046 0.000 1.105 70 R CB 0.993 31.278 30.300 -0.024 0.000 1.169 70 R HN 0.724 nan 8.270 nan 0.000 0.599 71 V N 0.735 120.569 119.914 -0.132 0.000 2.569 71 V HA 0.760 4.880 4.120 0.000 0.000 0.301 71 V C -0.758 175.030 176.094 -0.510 0.000 1.044 71 V CA -0.763 61.409 62.300 -0.214 0.000 0.874 71 V CB 1.403 33.169 31.823 -0.096 0.000 1.002 71 V HN 0.290 nan 8.190 nan 0.000 0.424 72 G N 5.200 113.752 108.800 -0.413 0.000 2.451 72 G HA2 0.663 4.623 3.960 0.000 0.000 0.303 72 G HA3 0.663 4.623 3.960 0.000 0.000 0.303 72 G C -1.281 173.304 174.900 -0.524 0.000 1.166 72 G CA -0.455 44.350 45.100 -0.492 0.000 0.884 72 G HN 0.610 nan 8.290 nan 0.000 0.514 73 F N -0.556 119.401 119.950 0.012 0.000 2.532 73 F HA 0.521 5.048 4.527 0.000 0.000 0.321 73 F C 0.347 176.119 175.800 -0.047 0.000 1.089 73 F CA -1.000 56.998 58.000 -0.003 0.000 0.926 73 F CB 2.314 41.324 39.000 0.016 0.000 1.168 73 F HN 0.356 nan 8.300 nan 0.000 0.459 74 E N 1.248 121.519 120.200 0.119 0.000 2.256 74 E HA 0.770 5.120 4.350 0.000 0.000 0.267 74 E C -1.514 175.074 176.600 -0.020 0.000 0.892 74 E CA -0.998 55.413 56.400 0.019 0.000 0.775 74 E CB 3.071 32.759 29.700 -0.020 0.000 1.207 74 E HN 0.346 nan 8.360 nan 0.000 0.420 75 V N 2.522 122.405 119.914 -0.051 0.000 2.623 75 V HA 0.351 4.471 4.120 0.000 0.000 0.304 75 V C -0.913 175.118 176.094 -0.105 0.000 1.054 75 V CA -0.874 61.381 62.300 -0.075 0.000 0.882 75 V CB 1.836 33.615 31.823 -0.074 0.000 1.002 75 V HN 0.501 nan 8.190 nan 0.000 0.424 76 K N 5.267 125.580 120.400 -0.145 0.000 2.450 76 K HA 0.641 4.962 4.320 0.000 0.000 0.257 76 K C -1.207 175.177 176.600 -0.360 0.000 0.953 76 K CA -0.299 55.854 56.287 -0.223 0.000 0.844 76 K CB 1.156 33.530 32.500 -0.209 0.000 1.103 76 K HN 0.629 nan 8.250 nan 0.000 0.429 77 I N 6.130 126.540 120.570 -0.267 0.000 2.312 77 I HA 0.187 4.357 4.170 0.000 0.000 0.291 77 I C 1.005 176.977 176.117 -0.241 0.000 1.031 77 I CA -0.642 60.533 61.300 -0.207 0.000 1.293 77 I CB 0.969 38.917 38.000 -0.087 0.000 1.403 77 I HN 0.716 nan 8.210 nan 0.000 0.484 78 H N 5.927 125.019 119.070 0.037 0.000 2.399 78 H HA 0.273 4.829 4.556 0.000 0.000 0.300 78 H C 0.346 175.687 175.328 0.022 0.000 1.048 78 H CA 0.696 56.759 56.048 0.026 0.000 1.370 78 H CB 0.377 30.157 29.762 0.029 0.000 1.428 78 H HN 0.498 nan 8.280 nan 0.000 0.534 79 R N -0.085 120.500 120.500 0.141 0.000 2.668 79 R HA 0.580 4.921 4.340 0.000 0.000 0.272 79 R C -1.378 174.968 176.300 0.076 0.000 1.019 79 R CA -0.545 55.608 56.100 0.088 0.000 0.894 79 R CB 2.995 33.345 30.300 0.083 0.000 1.228 79 R HN 0.033 nan 8.270 nan 0.000 0.460 80 I N 0.547 121.149 120.570 0.053 0.000 2.722 80 I HA 0.737 4.907 4.170 0.000 0.000 0.292 80 I C -1.284 174.857 176.117 0.040 0.000 1.267 80 I CA -0.226 61.104 61.300 0.050 0.000 1.036 80 I CB 2.319 40.330 38.000 0.018 0.000 1.281 80 I HN 0.768 nan 8.210 nan 0.000 0.423 81 G N 4.625 113.456 108.800 0.051 0.000 2.660 81 G HA2 0.821 4.781 3.960 0.000 0.000 0.290 81 G HA3 0.821 4.781 3.960 0.000 0.000 0.290 81 G C -2.143 172.788 174.900 0.051 0.000 1.432 81 G CA -0.262 44.863 45.100 0.041 0.000 0.807 81 G HN 0.872 nan 8.290 nan 0.000 0.485 82 A N -0.192 122.652 122.820 0.041 0.000 2.413 82 A HA 0.791 5.111 4.320 0.000 0.000 0.307 82 A C -1.535 176.075 177.584 0.043 0.000 1.087 82 A CA -0.503 51.561 52.037 0.046 0.000 0.750 82 A CB 2.283 21.302 19.000 0.031 0.000 1.296 82 A HN 0.637 nan 8.150 nan 0.000 0.423 83 D N 0.553 120.982 120.400 0.049 0.000 2.363 83 D HA 0.479 5.119 4.640 0.000 0.000 0.258 83 D C 0.930 177.254 176.300 0.041 0.000 1.259 83 D CA 1.015 55.041 54.000 0.042 0.000 0.921 83 D CB 0.362 41.191 40.800 0.048 0.000 1.201 83 D HN 1.397 nan 8.370 nan 0.000 0.524 84 G N 3.013 111.832 108.800 0.032 0.000 2.596 84 G HA2 -0.350 3.610 3.960 0.000 0.000 0.304 84 G HA3 -0.350 3.610 3.960 0.000 0.000 0.304 84 G C 1.206 176.126 174.900 0.033 0.000 1.189 84 G CA 0.932 46.049 45.100 0.029 0.000 0.986 84 G HN 1.074 nan 8.290 nan 0.000 0.548 85 A N 0.531 123.373 122.820 0.037 0.000 2.119 85 A HA 0.665 4.985 4.320 0.000 0.000 0.216 85 A C 1.708 179.331 177.584 0.064 0.000 1.152 85 A CA 1.914 53.977 52.037 0.042 0.000 0.708 85 A CB -0.585 18.439 19.000 0.039 0.000 0.805 85 A HN 2.315 nan 8.150 nan 0.000 0.460 86 A N -0.164 122.700 122.820 0.074 0.000 2.354 86 A HA 0.552 4.872 4.320 0.000 0.000 0.269 86 A C -0.338 177.317 177.584 0.117 0.000 1.109 86 A CA -0.124 51.977 52.037 0.107 0.000 0.800 86 A CB 0.446 19.506 19.000 0.100 0.000 1.045 86 A HN 0.419 nan 8.150 nan 0.000 0.489 87 V N 3.281 123.302 119.914 0.178 0.000 2.588 87 V HA 0.467 4.587 4.120 0.000 0.000 0.304 87 V C -0.647 175.618 176.094 0.284 0.000 1.042 87 V CA -0.321 62.086 62.300 0.180 0.000 0.877 87 V CB 1.374 33.265 31.823 0.113 0.000 0.996 87 V HN 0.770 nan 8.190 nan 0.000 0.425 88 L N 3.230 124.581 121.223 0.212 0.000 2.342 88 L HA 0.841 5.181 4.340 0.000 0.000 0.271 88 L C 0.057 177.061 176.870 0.223 0.000 1.008 88 L CA -0.110 54.870 54.840 0.233 0.000 0.818 88 L CB 2.221 44.370 42.059 0.150 0.000 1.296 88 L HN 0.634 nan 8.230 nan 0.000 0.427 89 T N 1.136 115.853 114.554 0.271 0.000 2.991 89 T HA 0.282 4.633 4.350 0.000 0.000 0.303 89 T C -1.436 173.411 174.700 0.244 0.000 1.015 89 T CA -0.524 61.731 62.100 0.258 0.000 1.007 89 T CB 1.177 70.282 68.868 0.396 0.000 1.034 89 T HN 0.646 nan 8.240 nan 0.000 0.446 90 E N 4.520 124.836 120.200 0.195 0.000 2.129 90 E HA 0.519 4.869 4.350 0.000 0.000 0.268 90 E C -0.560 176.195 176.600 0.259 0.000 0.900 90 E CA -0.656 55.876 56.400 0.220 0.000 0.755 90 E CB 0.664 30.463 29.700 0.166 0.000 1.117 90 E HN 0.553 nan 8.360 nan 0.000 0.410 91 R N 2.147 122.829 120.500 0.302 0.000 2.867 91 R HA 0.530 4.870 4.340 0.000 0.000 0.268 91 R C -0.905 175.562 176.300 0.279 0.000 1.014 91 R CA -1.014 55.191 56.100 0.176 0.000 0.946 91 R CB 1.875 32.250 30.300 0.124 0.000 1.208 91 R HN 0.261 nan 8.270 nan 0.000 0.477 92 T N 1.067 115.686 114.554 0.110 0.000 2.792 92 T HA 0.323 4.673 4.350 0.000 0.000 0.280 92 T C -1.004 173.635 174.700 -0.103 0.000 0.990 92 T CA -0.645 61.519 62.100 0.106 0.000 0.960 92 T CB 1.303 70.296 68.868 0.208 0.000 0.939 92 T HN 0.366 nan 8.240 nan 0.000 0.439 93 D N 1.500 121.705 120.400 -0.325 0.000 2.340 93 D HA 0.774 5.414 4.640 0.000 0.000 0.243 93 D C -0.673 175.262 176.300 -0.609 0.000 0.988 93 D CA -0.368 53.357 54.000 -0.459 0.000 0.959 93 D CB 1.653 42.115 40.800 -0.563 0.000 1.226 93 D HN 0.684 nan 8.370 nan 0.000 0.509 94 A N 1.011 123.639 122.820 -0.319 0.000 2.455 94 A HA 0.652 4.972 4.320 0.000 0.000 0.300 94 A C -1.357 176.256 177.584 0.048 0.000 1.040 94 A CA -0.641 51.299 52.037 -0.162 0.000 0.697 94 A CB 0.768 19.723 19.000 -0.076 0.000 1.265 94 A HN 0.466 nan 8.150 nan 0.000 0.407 95 L N 3.250 124.575 121.223 0.170 0.000 2.295 95 L HA 0.585 4.925 4.340 0.000 0.000 0.285 95 L C -0.636 176.282 176.870 0.080 0.000 1.035 95 L CA -0.535 54.424 54.840 0.199 0.000 0.806 95 L CB 1.369 43.585 42.059 0.263 0.000 1.214 95 L HN 0.513 nan 8.230 nan 0.000 0.426 96 I N 4.638 125.216 120.570 0.012 0.000 2.418 96 I HA 0.436 4.607 4.170 0.000 0.000 0.287 96 I C -0.539 175.551 176.117 -0.044 0.000 1.008 96 I CA -0.338 60.948 61.300 -0.023 0.000 1.104 96 I CB 1.979 39.950 38.000 -0.048 0.000 1.264 96 I HN 0.524 nan 8.210 nan 0.000 0.438 97 I N 5.147 125.701 120.570 -0.027 0.000 2.466 97 I HA 0.470 4.640 4.170 0.000 0.000 0.279 97 I C 1.010 177.112 176.117 -0.026 0.000 1.033 97 I CA -0.133 61.150 61.300 -0.030 0.000 1.123 97 I CB 1.473 39.464 38.000 -0.016 0.000 1.237 97 I HN 0.898 nan 8.210 nan 0.000 0.460 98 G N 7.727 116.508 108.800 -0.031 0.000 2.660 98 G HA2 -0.280 3.680 3.960 0.000 0.000 0.321 98 G HA3 -0.280 3.680 3.960 0.000 0.000 0.321 98 G C -1.306 173.580 174.900 -0.024 0.000 1.246 98 G CA 0.515 45.599 45.100 -0.026 0.000 1.000 98 G HN 0.511 nan 8.290 nan 0.000 0.550 99 P HA 0.324 nan 4.420 nan 0.000 0.251 99 P C 0.548 177.838 177.300 -0.018 0.000 1.223 99 P CA 0.126 63.215 63.100 -0.018 0.000 0.796 99 P CB 0.166 31.857 31.700 -0.016 0.000 1.068 100 L N 1.416 122.629 121.223 -0.017 0.000 2.313 100 L HA 0.322 4.662 4.340 0.000 0.000 0.282 100 L C 0.172 177.036 176.870 -0.011 0.000 1.092 100 L CA -0.377 54.453 54.840 -0.016 0.000 0.831 100 L CB 0.066 42.115 42.059 -0.016 0.000 1.159 100 L HN -0.173 nan 8.230 nan 0.000 0.442 101 R N 4.680 125.175 120.500 -0.009 0.000 2.439 101 R HA 0.661 5.002 4.340 0.000 0.000 0.310 101 R C -1.934 174.374 176.300 0.012 0.000 0.955 101 R CA -0.641 55.459 56.100 0.001 0.000 0.853 101 R CB 1.450 31.746 30.300 -0.007 0.000 1.171 101 R HN 0.528 nan 8.270 nan 0.000 0.449 102 V N 4.914 124.857 119.914 0.047 0.000 2.378 102 V HA 0.311 4.431 4.120 0.000 0.000 0.288 102 V C -0.418 175.781 176.094 0.175 0.000 1.016 102 V CA -0.640 61.714 62.300 0.090 0.000 0.840 102 V CB 1.387 33.260 31.823 0.084 0.000 0.994 102 V HN 0.769 nan 8.190 nan 0.000 0.431 103 Q N 4.592 124.468 119.800 0.127 0.000 2.337 103 Q HA 0.830 5.170 4.340 0.000 0.000 0.266 103 Q C -1.505 174.572 176.000 0.129 0.000 1.023 103 Q CA -0.603 55.214 55.803 0.023 0.000 0.829 103 Q CB 2.205 30.935 28.738 -0.014 0.000 1.306 103 Q HN 0.740 nan 8.270 nan 0.000 0.449 104 F N 0.121 120.059 119.950 -0.021 0.000 2.693 104 F HA 0.570 5.098 4.527 0.000 0.000 0.309 104 F C -1.311 174.532 175.800 0.072 0.000 1.129 104 F CA -1.430 56.534 58.000 -0.061 0.000 0.948 104 F CB 0.529 39.396 39.000 -0.222 0.000 1.315 104 F HN 0.547 nan 8.300 nan 0.000 0.447 105 W N 1.613 123.067 121.300 0.257 0.000 2.202 105 W HA 0.749 5.409 4.660 0.000 0.000 0.332 105 W C -1.865 174.873 176.519 0.364 0.000 1.263 105 W CA -1.128 56.351 57.345 0.224 0.000 1.223 105 W CB 0.821 30.403 29.460 0.203 0.000 1.128 105 W HN 0.477 nan 8.180 nan 0.000 0.573 106 V N 3.008 123.342 119.914 0.701 0.000 2.760 106 V HA 0.236 4.356 4.120 0.000 0.000 0.309 106 V C -0.608 175.884 176.094 0.662 0.000 1.077 106 V CA -0.752 61.972 62.300 0.706 0.000 0.910 106 V CB 1.493 33.625 31.823 0.515 0.000 1.008 106 V HN 0.737 nan 8.190 nan 0.000 0.424 107 C N 3.571 123.286 119.300 0.692 0.000 2.281 107 C HA 0.817 5.277 4.460 0.000 0.000 0.325 107 C C 0.881 176.186 174.990 0.525 0.000 1.282 107 C CA -0.573 58.738 59.018 0.490 0.000 1.640 107 C CB 0.236 28.175 27.740 0.332 0.000 2.288 107 C HN 1.088 nan 8.230 nan 0.000 0.507 108 G N 2.022 111.098 108.800 0.459 0.000 2.415 108 G HA2 0.636 4.596 3.960 0.000 0.000 0.327 108 G HA3 0.636 4.596 3.960 0.000 0.000 0.327 108 G C -0.712 174.370 174.900 0.302 0.000 1.182 108 G CA -0.269 45.054 45.100 0.372 0.000 0.924 108 G HN 1.054 nan 8.290 nan 0.000 0.470 109 V N 0.279 120.257 119.914 0.106 0.000 2.495 109 V HA 0.906 5.026 4.120 0.000 0.000 0.298 109 V C -1.205 174.818 176.094 -0.119 0.000 1.031 109 V CA -1.200 61.189 62.300 0.148 0.000 0.871 109 V CB 1.002 32.960 31.823 0.225 0.000 0.988 109 V HN 0.449 nan 8.190 nan 0.000 0.432 110 F N 1.966 122.024 119.950 0.180 0.000 2.579 110 F HA 0.754 5.281 4.527 0.000 0.000 0.324 110 F C 0.240 176.093 175.800 0.088 0.000 1.058 110 F CA -0.763 57.316 58.000 0.133 0.000 0.944 110 F CB 2.158 41.195 39.000 0.062 0.000 1.245 110 F HN 0.559 nan 8.300 nan 0.000 0.477 111 E N 0.834 121.182 120.200 0.248 0.000 2.210 111 E HA 0.579 4.929 4.350 0.000 0.000 0.266 111 E C -1.584 175.084 176.600 0.113 0.000 0.883 111 E CA -0.878 55.612 56.400 0.151 0.000 0.761 111 E CB 2.677 32.439 29.700 0.105 0.000 1.156 111 E HN 0.462 nan 8.360 nan 0.000 0.412 112 V N 1.937 121.895 119.914 0.073 0.000 2.540 112 V HA 0.604 4.724 4.120 0.000 0.000 0.302 112 V C -1.567 174.540 176.094 0.021 0.000 1.035 112 V CA -0.510 61.808 62.300 0.030 0.000 0.873 112 V CB 1.928 33.749 31.823 -0.003 0.000 0.992 112 V HN 0.694 nan 8.190 nan 0.000 0.428 113 D N 4.435 124.842 120.400 0.012 0.000 2.505 113 D HA 0.352 4.992 4.640 0.000 0.000 0.250 113 D C -0.115 176.186 176.300 0.002 0.000 1.164 113 D CA 0.213 54.220 54.000 0.011 0.000 0.870 113 D CB 0.995 41.804 40.800 0.015 0.000 1.160 113 D HN 0.826 nan 8.370 nan 0.000 0.549 114 D N 3.418 123.818 120.400 0.000 0.000 2.739 114 D HA -0.161 4.479 4.640 0.000 0.000 0.240 114 D C 0.913 177.208 176.300 -0.008 0.000 1.114 114 D CA 1.300 55.299 54.000 -0.002 0.000 0.695 114 D CB -0.898 39.902 40.800 0.001 0.000 1.078 114 D HN 0.978 nan 8.370 nan 0.000 0.434 115 G N 0.221 109.013 108.800 -0.014 0.000 2.220 115 G HA2 -0.365 3.595 3.960 0.000 0.000 0.269 115 G HA3 -0.365 3.595 3.960 0.000 0.000 0.269 115 G C 0.419 175.299 174.900 -0.034 0.000 0.977 115 G CA 0.947 46.033 45.100 -0.023 0.000 0.634 115 G HN 0.520 nan 8.290 nan 0.000 0.539 116 R N -0.298 120.184 120.500 -0.029 0.000 2.532 116 R HA 0.618 4.958 4.340 0.000 0.000 0.295 116 R C 0.089 176.360 176.300 -0.048 0.000 0.968 116 R CA -0.933 55.141 56.100 -0.043 0.000 0.916 116 R CB 1.416 31.700 30.300 -0.027 0.000 1.124 116 R HN 0.231 nan 8.270 nan 0.000 0.463 117 I N 2.376 122.889 120.570 -0.095 0.000 2.379 117 I HA -0.006 4.164 4.170 0.000 0.000 0.290 117 I C 1.554 177.659 176.117 -0.019 0.000 1.063 117 I CA 0.207 61.460 61.300 -0.078 0.000 1.351 117 I CB 1.329 39.193 38.000 -0.227 0.000 1.410 117 I HN 0.806 nan 8.210 nan 0.000 0.505 118 T N 3.633 118.208 114.554 0.035 0.000 3.015 118 T HA 0.219 4.570 4.350 0.000 0.000 0.250 118 T C 0.102 174.852 174.700 0.083 0.000 1.057 118 T CA -0.030 62.100 62.100 0.050 0.000 1.066 118 T CB 0.283 69.176 68.868 0.041 0.000 0.959 118 T HN 0.305 nan 8.240 nan 0.000 0.488 119 L N 0.886 122.178 121.223 0.116 0.000 2.410 119 L HA 0.740 5.080 4.340 0.000 0.000 0.270 119 L C -2.262 174.731 176.870 0.205 0.000 0.983 119 L CA -1.032 53.889 54.840 0.135 0.000 0.822 119 L CB 2.185 44.302 42.059 0.097 0.000 1.285 119 L HN 0.371 nan 8.230 nan 0.000 0.409 120 W N 6.744 128.014 121.300 -0.050 0.000 2.631 120 W HA 0.555 5.215 4.660 0.000 0.000 0.321 120 W C -1.479 174.977 176.519 -0.106 0.000 1.004 120 W CA -1.027 56.200 57.345 -0.197 0.000 1.291 120 W CB 0.962 30.390 29.460 -0.053 0.000 1.300 120 W HN 0.654 nan 8.180 nan 0.000 0.422 121 R N 4.758 125.217 120.500 -0.068 0.000 2.422 121 R HA 0.294 4.634 4.340 0.000 0.000 0.307 121 R C -1.277 174.924 176.300 -0.166 0.000 1.004 121 R CA -0.325 55.660 56.100 -0.192 0.000 0.882 121 R CB 0.719 30.916 30.300 -0.171 0.000 1.164 121 R HN 0.233 nan 8.270 nan 0.000 0.489 122 D N 3.083 123.378 120.400 -0.175 0.000 2.193 122 D HA 0.210 4.850 4.640 0.000 0.000 0.244 122 D C -1.015 175.246 176.300 -0.066 0.000 1.064 122 D CA 0.087 54.138 54.000 0.085 0.000 0.845 122 D CB 1.030 42.003 40.800 0.288 0.000 1.148 122 D HN 0.355 nan 8.370 nan 0.000 0.464 123 Y N 2.176 122.575 120.300 0.165 0.000 2.360 123 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 123 Y C 0.099 176.116 175.900 0.195 0.000 1.039 123 Y CA -0.824 57.311 58.100 0.057 0.000 1.109 123 Y CB 1.016 39.596 38.460 0.199 0.000 1.201 123 Y HN 0.259 nan 8.280 nan 0.000 0.458 124 F N -0.997 119.050 119.950 0.161 0.000 2.779 124 F HA 0.575 5.102 4.527 0.000 0.000 0.316 124 F C -1.806 173.790 175.800 -0.340 0.000 1.164 124 F CA -1.426 56.348 58.000 -0.376 0.000 0.924 124 F CB 1.273 40.077 39.000 -0.326 0.000 1.348 124 F HN 0.248 nan 8.300 nan 0.000 0.467 125 D N 0.487 120.675 120.400 -0.353 0.000 2.375 125 D HA 0.401 5.041 4.640 0.000 0.000 0.247 125 D C 0.720 177.058 176.300 0.064 0.000 1.061 125 D CA -0.610 53.382 54.000 -0.013 0.000 0.834 125 D CB 2.240 43.132 40.800 0.153 0.000 1.247 125 D HN 0.705 nan 8.370 nan 0.000 0.489 126 V N 3.324 123.339 119.914 0.169 0.000 2.490 126 V HA -0.128 3.992 4.120 0.000 0.000 0.250 126 V C 1.900 178.100 176.094 0.177 0.000 1.061 126 V CA 1.391 63.772 62.300 0.135 0.000 1.064 126 V CB -1.342 30.594 31.823 0.189 0.000 0.670 126 V HN 0.681 nan 8.190 nan 0.000 0.461 127 Y N 2.587 122.947 120.300 0.100 0.000 2.114 127 Y HA -0.017 4.533 4.550 0.000 0.000 0.284 127 Y C 1.598 177.594 175.900 0.161 0.000 1.143 127 Y CA 1.145 59.335 58.100 0.150 0.000 1.135 127 Y CB -0.707 37.839 38.460 0.144 0.000 0.980 127 Y HN 0.554 nan 8.280 nan 0.000 0.499 131 K N 0.783 121.038 120.400 -0.242 0.000 2.097 131 K HA -0.003 4.317 4.320 0.000 0.000 0.206 131 K C 2.016 178.481 176.600 -0.223 0.000 1.049 131 K CA 1.460 57.566 56.287 -0.301 0.000 0.933 131 K CB -0.679 31.643 32.500 -0.296 0.000 0.717 131 K HN 0.452 nan 8.250 nan 0.000 0.442 132 G N 1.390 110.103 108.800 -0.145 0.000 2.408 132 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 132 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 132 G C 1.413 176.252 174.900 -0.102 0.000 1.150 132 G CA 0.345 45.405 45.100 -0.067 0.000 0.776 132 G HN 0.138 nan 8.290 nan 0.000 0.542 133 L N 0.315 121.436 121.223 -0.170 0.000 2.056 133 L HA 0.175 4.515 4.340 0.000 0.000 0.207 133 L C 2.671 179.407 176.870 -0.223 0.000 1.078 133 L CA 1.273 56.007 54.840 -0.176 0.000 0.749 133 L CB -0.426 41.529 42.059 -0.173 0.000 0.901 133 L HN 0.187 nan 8.230 nan 0.000 0.433 134 L N -0.849 120.160 121.223 -0.357 0.000 2.046 134 L HA -0.194 4.146 4.340 0.000 0.000 0.208 134 L C 2.800 179.564 176.870 -0.176 0.000 1.077 134 L CA 1.366 56.019 54.840 -0.312 0.000 0.747 134 L CB -0.457 41.351 42.059 -0.418 0.000 0.896 134 L HN 0.269 nan 8.230 nan 0.000 0.432 135 R N -0.106 120.304 120.500 -0.149 0.000 2.092 135 R HA -0.119 4.222 4.340 0.000 0.000 0.231 135 R C 2.232 178.493 176.300 -0.067 0.000 1.119 135 R CA 1.242 57.289 56.100 -0.089 0.000 0.970 135 R CB -0.383 29.876 30.300 -0.069 0.000 0.864 135 R HN 0.410 nan 8.270 nan 0.000 0.440 136 G N 1.100 109.859 108.800 -0.069 0.000 2.433 136 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 136 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 136 G C 1.448 176.319 174.900 -0.049 0.000 1.186 136 G CA 0.591 45.662 45.100 -0.047 0.000 0.779 136 G HN 0.211 nan 8.290 nan 0.000 0.543 137 L N 0.150 121.334 121.223 -0.065 0.000 2.046 137 L HA -0.099 4.241 4.340 0.000 0.000 0.208 137 L C 3.021 179.863 176.870 -0.046 0.000 1.077 137 L CA 0.535 55.342 54.840 -0.055 0.000 0.747 137 L CB -0.558 41.461 42.059 -0.068 0.000 0.896 137 L HN 0.094 nan 8.230 nan 0.000 0.432 138 V N 0.158 120.040 119.914 -0.053 0.000 2.343 138 V HA -0.292 3.829 4.120 0.000 0.000 0.247 138 V C 2.698 178.774 176.094 -0.030 0.000 1.051 138 V CA 1.849 64.125 62.300 -0.040 0.000 1.036 138 V CB -0.807 30.990 31.823 -0.043 0.000 0.654 138 V HN 0.496 nan 8.190 nan 0.000 0.451 139 A N -0.683 122.118 122.820 -0.031 0.000 2.067 139 A HA -0.112 4.208 4.320 0.000 0.000 0.219 139 A C 2.031 179.603 177.584 -0.020 0.000 1.158 139 A CA 1.147 53.170 52.037 -0.023 0.000 0.661 139 A CB -0.473 18.513 19.000 -0.022 0.000 0.801 139 A HN 0.419 nan 8.150 nan 0.000 0.452 140 L N -0.968 120.242 121.223 -0.022 0.000 2.261 140 L HA -0.108 4.232 4.340 0.000 0.000 0.216 140 L C 2.121 178.982 176.870 -0.015 0.000 1.114 140 L CA 1.395 56.224 54.840 -0.019 0.000 0.777 140 L CB -0.196 41.851 42.059 -0.020 0.000 0.910 140 L HN 0.240 nan 8.230 nan 0.000 0.440 141 V N -2.635 117.270 119.914 -0.016 0.000 3.219 141 V HA 0.144 4.264 4.120 0.000 0.000 0.240 141 V C 0.320 176.407 176.094 -0.011 0.000 1.222 141 V CA 0.143 62.436 62.300 -0.013 0.000 1.181 141 V CB 1.310 33.125 31.823 -0.013 0.000 0.941 141 V HN -0.073 nan 8.190 nan 0.000 0.471 142 V N 2.663 122.569 119.914 -0.013 0.000 2.250 142 V HA 0.302 4.422 4.120 0.000 0.000 0.268 142 V C -1.810 174.277 176.094 -0.012 0.000 1.043 142 V CA -1.103 61.190 62.300 -0.011 0.000 0.814 142 V CB 0.842 32.659 31.823 -0.011 0.000 1.072 142 V HN 0.322 nan 8.190 nan 0.000 0.451 143 P HA -0.115 nan 4.420 nan 0.000 0.234 143 P C 1.488 178.782 177.300 -0.010 0.000 1.162 143 P CA 1.041 64.134 63.100 -0.011 0.000 0.759 143 P CB 0.324 32.018 31.700 -0.010 0.000 0.813 144 S N -1.148 114.547 115.700 -0.009 0.000 2.593 144 S HA 0.092 4.562 4.470 0.000 0.000 0.217 144 S C 1.240 175.835 174.600 -0.008 0.000 0.966 144 S CA -0.004 58.191 58.200 -0.008 0.000 0.914 144 S CB -0.710 62.487 63.200 -0.006 0.000 0.776 144 S HN 0.069 nan 8.310 nan 0.000 0.523 145 L N 0.974 122.190 121.223 -0.011 0.000 2.769 145 L HA 0.392 4.732 4.340 0.000 0.000 0.240 145 L C 0.664 177.526 176.870 -0.013 0.000 1.163 145 L CA -0.249 54.584 54.840 -0.012 0.000 0.962 145 L CB 0.004 42.054 42.059 -0.014 0.000 1.258 145 L HN 0.090 nan 8.230 nan 0.000 0.513 146 K N 2.025 122.417 120.400 -0.012 0.000 2.368 146 K HA 0.391 4.712 4.320 0.000 0.000 0.282 146 K C 0.408 177.003 176.600 -0.009 0.000 1.035 146 K CA -0.238 56.041 56.287 -0.013 0.000 0.973 146 K CB 1.011 33.503 32.500 -0.013 0.000 0.957 146 K HN 0.114 nan 8.250 nan 0.000 0.474 147 A N 3.083 125.898 122.820 -0.008 0.000 2.466 147 A HA 0.193 4.513 4.320 0.000 0.000 0.238 147 A C -0.081 177.501 177.584 -0.003 0.000 1.074 147 A CA 0.173 52.209 52.037 -0.002 0.000 0.774 147 A CB 0.104 19.105 19.000 0.001 0.000 1.015 147 A HN 0.837 nan 8.150 nan 0.000 0.498 148 T N -0.215 114.340 114.554 0.002 0.000 2.896 148 T HA 0.684 5.035 4.350 0.000 0.000 0.297 148 T C -0.230 174.474 174.700 0.007 0.000 1.108 148 T CA -0.765 61.335 62.100 0.000 0.000 1.004 148 T CB 0.884 69.753 68.868 0.001 0.000 1.159 148 T HN 0.472 nan 8.240 nan 0.000 0.499 149 L N 0.000 121.224 121.223 0.001 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.845 54.840 0.008 0.000 0.813 149 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502