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 2pdt_1_B DATA FIRST_RESID 45 DATA SEQUENCE YDIMGYLIQI MNRPNPQVEL GPVDTSCALI LCDLKQKDTP IVYASEAFLY DATA SEQUENCE MTGYSNAEVL GRNCRFLQSP DGMVKPKSTR KYVDSNTINT MRKAIDRNAE DATA SEQUENCE VQVEVVNFKK NGQRFVNFLT MIPVRDETGE YRYSMGFQCE 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 45 Y HA 0.000 nan 4.550 nan 0.000 0.201 45 Y C 0.000 175.737 175.900 -0.272 0.000 1.272 45 Y CA 0.000 58.006 58.100 -0.157 0.000 1.940 45 Y CB 0.000 38.352 38.460 -0.180 0.000 1.050 46 D N 1.841 122.118 120.400 -0.206 0.000 2.713 46 D HA 0.214 4.854 4.640 -0.000 0.000 0.229 46 D C 0.967 176.878 176.300 -0.649 0.000 1.136 46 D CA 0.219 53.942 54.000 -0.462 0.000 1.010 46 D CB 0.016 40.471 40.800 -0.574 0.000 1.084 46 D HN 0.449 nan 8.370 nan 0.000 0.495 47 I N 1.030 121.372 120.570 -0.381 0.000 2.163 47 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 47 I C 2.251 178.262 176.117 -0.177 0.000 1.085 47 I CA 1.104 62.233 61.300 -0.287 0.000 1.347 47 I CB -0.737 36.985 38.000 -0.463 0.000 1.044 47 I HN 0.414 nan 8.210 nan 0.000 0.408 48 M N 0.262 119.760 119.600 -0.170 0.000 2.159 48 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 48 M C 2.352 178.595 176.300 -0.095 0.000 1.063 48 M CA 1.873 57.120 55.300 -0.088 0.000 1.110 48 M CB -0.904 31.654 32.600 -0.071 0.000 1.374 48 M HN 0.339 nan 8.290 nan 0.000 0.411 49 G N -0.398 108.276 108.800 -0.210 0.000 2.418 49 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 49 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 49 G C 1.079 175.934 174.900 -0.076 0.000 1.158 49 G CA 0.762 45.745 45.100 -0.195 0.000 0.771 49 G HN 0.328 nan 8.290 nan 0.000 0.545 50 Y N 0.623 120.914 120.300 -0.014 0.000 2.242 50 Y HA 0.070 4.620 4.550 -0.000 0.000 0.291 50 Y C 2.781 178.713 175.900 0.053 0.000 1.137 50 Y CA 0.172 58.278 58.100 0.010 0.000 1.181 50 Y CB -0.870 37.569 38.460 -0.036 0.000 0.989 50 Y HN 0.078 nan 8.280 nan 0.000 0.527 51 L N -0.589 120.752 121.223 0.196 0.000 2.042 51 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 51 L C 2.256 179.208 176.870 0.137 0.000 1.076 51 L CA 1.453 56.407 54.840 0.190 0.000 0.749 51 L CB -0.624 41.522 42.059 0.145 0.000 0.893 51 L HN 0.185 nan 8.230 nan 0.000 0.432 52 I N -0.891 119.734 120.570 0.090 0.000 2.394 52 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 52 I C 2.683 178.847 176.117 0.078 0.000 1.136 52 I CA 1.082 62.420 61.300 0.064 0.000 1.425 52 I CB -0.271 37.748 38.000 0.032 0.000 1.079 52 I HN 0.395 nan 8.210 nan 0.000 0.425 53 Q N 1.331 121.199 119.800 0.114 0.000 2.079 53 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 53 Q C 2.376 178.445 176.000 0.115 0.000 0.974 53 Q CA 1.610 57.486 55.803 0.121 0.000 0.840 53 Q CB 0.047 28.895 28.738 0.183 0.000 0.898 53 Q HN 0.510 nan 8.270 nan 0.000 0.430 54 I N 0.311 120.966 120.570 0.141 0.000 2.142 54 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 54 I C 2.440 178.598 176.117 0.068 0.000 1.078 54 I CA 1.249 62.623 61.300 0.124 0.000 1.343 54 I CB -0.185 37.922 38.000 0.179 0.000 1.046 54 I HN 0.330 nan 8.210 nan 0.000 0.405 55 M N -0.087 119.546 119.600 0.056 0.000 2.358 55 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 55 M C 1.467 177.783 176.300 0.027 0.000 1.064 55 M CA 1.356 56.671 55.300 0.026 0.000 1.093 55 M CB -0.418 32.197 32.600 0.025 0.000 1.401 55 M HN 0.286 nan 8.290 nan 0.000 0.440 56 N N 0.889 119.612 118.700 0.039 0.000 2.373 56 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 56 N C 0.080 175.611 175.510 0.035 0.000 1.082 56 N CA 0.049 53.118 53.050 0.033 0.000 0.885 56 N CB 0.091 38.598 38.487 0.034 0.000 0.977 56 N HN 0.471 nan 8.380 nan 0.000 0.462 57 R N 2.567 123.095 120.500 0.046 0.000 2.504 57 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 57 R C -1.706 174.616 176.300 0.038 0.000 0.974 57 R CA -0.544 55.586 56.100 0.050 0.000 1.077 57 R CB 0.099 30.441 30.300 0.070 0.000 0.926 57 R HN -0.017 nan 8.270 nan 0.000 0.407 58 P HA -0.107 nan 4.420 nan 0.000 0.229 58 P C -0.518 176.799 177.300 0.028 0.000 1.160 58 P CA 0.803 63.919 63.100 0.027 0.000 0.777 58 P CB 0.121 31.835 31.700 0.024 0.000 0.814 59 N N 0.642 119.365 118.700 0.038 0.000 2.714 59 N HA 0.145 4.885 4.740 -0.000 0.000 0.298 59 N C -2.230 173.298 175.510 0.031 0.000 1.298 59 N CA -1.574 51.498 53.050 0.036 0.000 1.007 59 N CB -0.524 37.993 38.487 0.050 0.000 1.318 59 N HN 0.241 nan 8.380 nan 0.000 0.516 60 P HA 0.056 nan 4.420 nan 0.000 0.266 60 P C 0.041 177.347 177.300 0.009 0.000 1.215 60 P CA 0.264 63.373 63.100 0.014 0.000 0.763 60 P CB 1.251 32.956 31.700 0.008 0.000 0.806 61 Q N 1.384 121.187 119.800 0.006 0.000 2.317 61 Q HA 0.197 4.537 4.340 -0.000 0.000 0.220 61 Q C 0.462 176.461 176.000 -0.002 0.000 0.873 61 Q CA 0.295 56.099 55.803 0.001 0.000 0.936 61 Q CB 0.899 29.635 28.738 -0.004 0.000 1.105 61 Q HN 0.321 nan 8.270 nan 0.000 0.520 62 V N 0.798 120.710 119.914 -0.003 0.000 3.040 62 V HA 0.296 4.416 4.120 -0.000 0.000 0.312 62 V C -0.139 175.955 176.094 0.001 0.000 1.115 62 V CA -0.887 61.413 62.300 -0.000 0.000 0.998 62 V CB 2.725 34.542 31.823 -0.011 0.000 1.042 62 V HN -0.056 nan 8.190 nan 0.000 0.433 63 E N 1.780 121.991 120.200 0.019 0.000 2.026 63 E HA 0.196 4.546 4.350 -0.000 0.000 0.253 63 E C 0.261 176.865 176.600 0.007 0.000 1.056 63 E CA -0.209 56.198 56.400 0.012 0.000 0.927 63 E CB 1.105 30.819 29.700 0.023 0.000 1.172 63 E HN 0.631 nan 8.360 nan 0.000 0.445 64 L N 3.084 124.280 121.223 -0.044 0.000 2.095 64 L HA 0.145 4.485 4.340 -0.000 0.000 0.204 64 L C 0.977 177.791 176.870 -0.094 0.000 1.080 64 L CA 1.875 56.649 54.840 -0.109 0.000 0.759 64 L CB -0.340 41.573 42.059 -0.244 0.000 0.914 64 L HN 0.646 nan 8.230 nan 0.000 0.439 65 G N -0.896 107.861 108.800 -0.072 0.000 2.796 65 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.571 65 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.571 65 G C -2.432 172.432 174.900 -0.060 0.000 1.370 65 G CA -0.398 44.672 45.100 -0.050 0.000 0.856 65 G HN 0.376 nan 8.290 nan 0.000 0.538 66 P HA 0.461 nan 4.420 nan 0.000 0.268 66 P C -0.298 176.995 177.300 -0.012 0.000 1.204 66 P CA 0.083 63.173 63.100 -0.017 0.000 0.768 66 P CB 1.633 33.332 31.700 -0.001 0.000 0.842 67 V N 2.655 122.572 119.914 0.006 0.000 3.078 67 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 67 V C -1.173 174.988 176.094 0.112 0.000 1.138 67 V CA -0.493 61.842 62.300 0.059 0.000 1.007 67 V CB 2.532 34.370 31.823 0.026 0.000 1.045 67 V HN 0.843 nan 8.190 nan 0.000 0.432 68 D N 0.679 121.166 120.400 0.144 0.000 2.812 68 D HA 0.299 4.939 4.640 -0.000 0.000 0.318 68 D C 0.547 176.936 176.300 0.147 0.000 1.234 68 D CA 0.416 54.491 54.000 0.126 0.000 0.989 68 D CB 1.190 42.040 40.800 0.084 0.000 1.442 68 D HN 0.582 nan 8.370 nan 0.000 0.537 69 T N -2.996 111.627 114.554 0.115 0.000 3.163 69 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 69 T C 1.412 176.189 174.700 0.129 0.000 1.156 69 T CA 0.980 63.155 62.100 0.125 0.000 1.072 69 T CB -0.646 68.284 68.868 0.103 0.000 0.937 69 T HN 0.436 nan 8.240 nan 0.000 0.528 70 S N 0.267 116.035 115.700 0.115 0.000 2.593 70 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 70 S C 0.993 175.666 174.600 0.123 0.000 0.966 70 S CA -0.313 57.950 58.200 0.105 0.000 0.914 70 S CB -1.209 62.039 63.200 0.080 0.000 0.776 70 S HN 0.803 nan 8.310 nan 0.000 0.523 71 C N 0.636 120.025 119.300 0.150 0.000 2.407 71 C HA 0.943 5.403 4.460 -0.000 0.000 0.366 71 C C 0.704 175.804 174.990 0.184 0.000 1.213 71 C CA -1.160 57.959 59.018 0.167 0.000 2.011 71 C CB 0.330 28.183 27.740 0.190 0.000 2.306 71 C HN 0.487 nan 8.230 nan 0.000 0.527 72 A N 1.650 124.586 122.820 0.193 0.000 2.491 72 A HA 0.566 4.886 4.320 -0.000 0.000 0.261 72 A C -0.321 177.373 177.584 0.183 0.000 1.101 72 A CA 0.212 52.387 52.037 0.230 0.000 0.772 72 A CB -0.725 18.421 19.000 0.243 0.000 1.043 72 A HN 1.715 nan 8.150 nan 0.000 0.501 73 L N 1.254 122.526 121.223 0.082 0.000 2.671 73 L HA 0.925 5.265 4.340 -0.000 0.000 0.259 73 L C -0.747 175.955 176.870 -0.280 0.000 1.021 73 L CA -0.845 53.897 54.840 -0.163 0.000 0.871 73 L CB 1.391 43.288 42.059 -0.269 0.000 1.472 73 L HN 0.829 nan 8.230 nan 0.000 0.410 74 I N -0.950 119.386 120.570 -0.390 0.000 3.006 74 I HA 0.805 4.975 4.170 -0.000 0.000 0.306 74 I C -1.944 174.017 176.117 -0.259 0.000 1.250 74 I CA -1.114 59.965 61.300 -0.368 0.000 0.996 74 I CB 2.422 40.042 38.000 -0.634 0.000 1.261 74 I HN 0.735 nan 8.210 nan 0.000 0.442 75 L N 3.620 124.737 121.223 -0.177 0.000 2.356 75 L HA 0.702 5.041 4.340 -0.000 0.000 0.277 75 L C -1.143 175.616 176.870 -0.184 0.000 0.996 75 L CA 0.122 54.830 54.840 -0.220 0.000 0.822 75 L CB 1.468 43.324 42.059 -0.338 0.000 1.256 75 L HN 0.861 nan 8.230 nan 0.000 0.413 76 C N 2.564 121.804 119.300 -0.101 0.000 2.456 76 C HA 0.447 4.907 4.460 -0.000 0.000 0.325 76 C C -0.330 174.713 174.990 0.088 0.000 1.217 76 C CA -0.960 58.039 59.018 -0.031 0.000 1.687 76 C CB 1.451 29.160 27.740 -0.051 0.000 2.270 76 C HN 0.703 nan 8.230 nan 0.000 0.499 77 D N 1.730 122.187 120.400 0.094 0.000 2.336 77 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 77 D C 0.688 176.960 176.300 -0.046 0.000 1.213 77 D CA -0.198 53.837 54.000 0.059 0.000 0.870 77 D CB 0.924 41.772 40.800 0.079 0.000 1.076 77 D HN 0.335 nan 8.370 nan 0.000 0.483 78 L N 3.951 125.102 121.223 -0.119 0.000 2.201 78 L HA -0.059 4.280 4.340 -0.000 0.000 0.212 78 L C 1.813 178.630 176.870 -0.088 0.000 1.105 78 L CA 1.439 56.222 54.840 -0.095 0.000 0.775 78 L CB -0.289 41.710 42.059 -0.100 0.000 0.913 78 L HN 0.293 nan 8.230 nan 0.000 0.440 79 K N -0.948 119.380 120.400 -0.119 0.000 2.570 79 K HA 0.220 4.540 4.320 -0.000 0.000 0.210 79 K C -0.065 176.509 176.600 -0.044 0.000 1.048 79 K CA 0.029 56.268 56.287 -0.080 0.000 1.167 79 K CB 0.260 32.703 32.500 -0.096 0.000 0.892 79 K HN 0.223 nan 8.250 nan 0.000 0.480 80 Q N 0.554 120.338 119.800 -0.028 0.000 2.377 80 Q HA 0.219 4.559 4.340 -0.000 0.000 0.271 80 Q C -1.038 174.962 176.000 -0.000 0.000 1.077 80 Q CA -0.931 54.872 55.803 -0.001 0.000 0.820 80 Q CB 2.021 30.774 28.738 0.024 0.000 1.347 80 Q HN -0.031 nan 8.270 nan 0.000 0.444 81 K N 1.958 122.361 120.400 0.006 0.000 2.405 81 K HA -0.174 4.146 4.320 -0.000 0.000 0.273 81 K C -0.614 175.990 176.600 0.007 0.000 1.116 81 K CA 0.851 57.140 56.287 0.005 0.000 1.155 81 K CB -0.028 32.477 32.500 0.008 0.000 0.858 81 K HN 0.628 nan 8.250 nan 0.000 0.477 82 D N 3.091 123.492 120.400 0.001 0.000 2.947 82 D HA -0.146 4.494 4.640 -0.000 0.000 0.224 82 D C -1.016 175.285 176.300 0.002 0.000 1.132 82 D CA 1.488 55.489 54.000 0.003 0.000 0.801 82 D CB -1.504 39.303 40.800 0.011 0.000 1.097 82 D HN 0.859 nan 8.370 nan 0.000 0.431 83 T N -1.250 113.300 114.554 -0.006 0.000 3.433 83 T HA -0.193 4.157 4.350 -0.000 0.000 0.412 83 T C -2.140 172.560 174.700 -0.001 0.000 0.768 83 T CA 0.723 62.817 62.100 -0.011 0.000 2.077 83 T CB -1.025 67.829 68.868 -0.024 0.000 1.700 83 T HN 0.405 nan 8.240 nan 0.000 0.666 84 P HA 0.369 nan 4.420 nan 0.000 0.275 84 P C 0.426 177.734 177.300 0.012 0.000 1.228 84 P CA -0.627 62.488 63.100 0.025 0.000 0.786 84 P CB 0.808 32.531 31.700 0.038 0.000 0.927 85 I N 2.577 123.151 120.570 0.007 0.000 2.471 85 I HA -0.028 4.141 4.170 -0.000 0.000 0.286 85 I C 1.668 177.776 176.117 -0.015 0.000 1.079 85 I CA -0.010 61.270 61.300 -0.033 0.000 1.398 85 I CB 0.998 38.977 38.000 -0.035 0.000 1.403 85 I HN 0.211 nan 8.210 nan 0.000 0.530 86 V N 4.211 124.089 119.914 -0.060 0.000 3.605 86 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 86 V C -0.229 175.871 176.094 0.009 0.000 1.386 86 V CA -0.061 62.223 62.300 -0.027 0.000 1.053 86 V CB -0.465 31.268 31.823 -0.151 0.000 0.857 86 V HN 0.696 nan 8.190 nan 0.000 0.436 87 Y N 0.177 120.358 120.300 -0.198 0.000 2.480 87 Y HA 0.744 5.294 4.550 0.000 0.000 0.329 87 Y C -0.989 174.814 175.900 -0.163 0.000 1.127 87 Y CA -0.419 57.598 58.100 -0.137 0.000 1.037 87 Y CB 1.411 39.763 38.460 -0.181 0.000 1.320 87 Y HN 0.224 nan 8.280 nan 0.000 0.446 88 A N 3.716 125.966 122.820 -0.949 0.000 2.374 88 A HA 0.683 5.003 4.320 -0.000 0.000 0.305 88 A C -0.787 176.349 177.584 -0.747 0.000 1.053 88 A CA -0.253 51.387 52.037 -0.663 0.000 0.726 88 A CB 1.001 19.865 19.000 -0.227 0.000 1.229 88 A HN 1.105 nan 8.150 nan 0.000 0.431 89 S N 1.239 116.751 115.700 -0.312 0.000 2.603 89 S HA 0.260 4.730 4.470 -0.000 0.000 0.268 89 S C 0.769 175.412 174.600 0.070 0.000 1.317 89 S CA 0.192 58.365 58.200 -0.046 0.000 1.012 89 S CB 1.081 64.367 63.200 0.142 0.000 0.926 89 S HN 0.756 nan 8.310 nan 0.000 0.539 90 E N 1.399 121.650 120.200 0.085 0.000 2.070 90 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 90 E C 2.338 179.036 176.600 0.164 0.000 1.004 90 E CA 1.448 57.911 56.400 0.105 0.000 0.805 90 E CB -0.550 29.199 29.700 0.082 0.000 0.744 90 E HN 0.870 nan 8.360 nan 0.000 0.451 91 A N 0.620 123.546 122.820 0.177 0.000 1.948 91 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 91 A C 1.957 179.652 177.584 0.184 0.000 1.177 91 A CA 1.541 53.705 52.037 0.211 0.000 0.636 91 A CB -0.825 18.284 19.000 0.183 0.000 0.815 91 A HN 0.432 nan 8.150 nan 0.000 0.449 92 F N 0.535 120.514 119.950 0.050 0.000 2.051 92 F HA -0.127 4.401 4.527 0.000 0.000 0.296 92 F C 1.965 177.793 175.800 0.047 0.000 1.122 92 F CA 1.847 59.861 58.000 0.023 0.000 1.201 92 F CB -0.456 38.543 39.000 -0.003 0.000 0.978 92 F HN 0.140 nan 8.300 nan 0.000 0.472 93 L N -0.649 120.660 121.223 0.143 0.000 2.081 93 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 93 L C 2.420 179.307 176.870 0.030 0.000 1.080 93 L CA 1.798 56.687 54.840 0.082 0.000 0.754 93 L CB -1.115 41.033 42.059 0.147 0.000 0.893 93 L HN 0.371 nan 8.230 nan 0.000 0.433 94 Y N 0.318 120.580 120.300 -0.064 0.000 2.176 94 Y HA -0.233 4.316 4.550 -0.000 0.000 0.291 94 Y C 2.606 178.418 175.900 -0.148 0.000 1.122 94 Y CA 1.516 59.568 58.100 -0.081 0.000 1.128 94 Y CB -0.432 37.998 38.460 -0.050 0.000 1.005 94 Y HN 0.030 nan 8.280 nan 0.000 0.509 95 M N 0.147 119.393 119.600 -0.590 0.000 2.082 95 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 95 M C 1.867 177.799 176.300 -0.613 0.000 1.069 95 M CA 2.916 57.769 55.300 -0.745 0.000 1.102 95 M CB -0.525 31.748 32.600 -0.544 0.000 1.336 95 M HN 0.520 nan 8.290 nan 0.000 0.404 96 T N -3.241 111.030 114.554 -0.472 0.000 3.100 96 T HA 0.273 4.623 4.350 -0.000 0.000 0.253 96 T C 1.457 176.116 174.700 -0.069 0.000 1.118 96 T CA 0.752 62.736 62.100 -0.195 0.000 1.058 96 T CB -0.349 68.400 68.868 -0.198 0.000 0.953 96 T HN 0.744 nan 8.240 nan 0.000 0.515 97 G N 0.393 109.100 108.800 -0.155 0.000 2.196 97 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.268 97 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.268 97 G C 0.013 174.828 174.900 -0.143 0.000 0.975 97 G CA 0.683 45.699 45.100 -0.140 0.000 0.648 97 G HN 0.657 nan 8.290 nan 0.000 0.538 98 Y N 1.214 121.501 120.300 -0.022 0.000 2.340 98 Y HA 0.547 5.097 4.550 0.000 0.000 0.327 98 Y C 1.213 177.131 175.900 0.031 0.000 1.321 98 Y CA 0.076 58.189 58.100 0.022 0.000 1.433 98 Y CB 1.122 39.630 38.460 0.079 0.000 1.373 98 Y HN 0.365 nan 8.280 nan 0.000 0.538 99 S N -0.760 115.074 115.700 0.224 0.000 2.718 99 S HA 0.236 4.706 4.470 -0.000 0.000 0.300 99 S C 0.683 175.367 174.600 0.139 0.000 1.117 99 S CA -0.634 57.649 58.200 0.138 0.000 1.002 99 S CB 1.293 64.544 63.200 0.086 0.000 1.092 99 S HN 0.853 nan 8.310 nan 0.000 0.542 100 N N 0.614 119.371 118.700 0.096 0.000 2.084 100 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 100 N C 1.919 177.464 175.510 0.059 0.000 1.030 100 N CA 1.247 54.339 53.050 0.070 0.000 0.849 100 N CB -0.480 38.029 38.487 0.037 0.000 1.012 100 N HN 0.791 nan 8.380 nan 0.000 0.423 101 A N 0.834 123.685 122.820 0.052 0.000 1.978 101 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 101 A C 1.948 179.550 177.584 0.030 0.000 1.170 101 A CA 1.380 53.441 52.037 0.039 0.000 0.636 101 A CB -0.433 18.587 19.000 0.034 0.000 0.810 101 A HN 0.495 nan 8.150 nan 0.000 0.448 102 E N -0.423 119.802 120.200 0.042 0.000 2.008 102 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 102 E C 2.230 178.794 176.600 -0.060 0.000 0.986 102 E CA 1.514 57.917 56.400 0.005 0.000 0.807 102 E CB -0.420 29.326 29.700 0.076 0.000 0.766 102 E HN 0.585 nan 8.360 nan 0.000 0.450 103 V N 0.324 120.234 119.914 -0.006 0.000 2.332 103 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 103 V C 1.092 177.214 176.094 0.047 0.000 1.055 103 V CA 0.655 62.974 62.300 0.032 0.000 1.038 103 V CB -0.740 31.232 31.823 0.249 0.000 0.651 103 V HN 0.037 nan 8.190 nan 0.000 0.450 104 L N 2.085 123.332 121.223 0.041 0.000 2.615 104 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 104 L C 1.559 178.451 176.870 0.036 0.000 1.237 104 L CA 1.877 56.740 54.840 0.039 0.000 0.905 104 L CB -0.313 41.775 42.059 0.047 0.000 1.149 104 L HN 0.715 nan 8.230 nan 0.000 0.499 105 G N 2.515 111.342 108.800 0.044 0.000 2.258 105 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 105 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 105 G C 0.703 175.628 174.900 0.041 0.000 1.006 105 G CA -0.086 45.039 45.100 0.042 0.000 0.620 105 G HN 0.510 nan 8.290 nan 0.000 0.511 106 R N 0.748 121.278 120.500 0.051 0.000 2.536 106 R HA 0.376 4.716 4.340 -0.000 0.000 0.279 106 R C 0.027 176.405 176.300 0.131 0.000 1.001 106 R CA -0.712 55.438 56.100 0.083 0.000 1.027 106 R CB 0.671 31.005 30.300 0.056 0.000 1.096 106 R HN 0.280 nan 8.270 nan 0.000 0.502 107 N N 0.932 119.708 118.700 0.127 0.000 2.518 107 N HA -0.042 4.698 4.740 -0.000 0.000 0.266 107 N C 0.583 176.165 175.510 0.120 0.000 1.196 107 N CA -0.164 52.938 53.050 0.086 0.000 0.947 107 N CB 0.855 39.376 38.487 0.055 0.000 1.098 107 N HN 0.578 nan 8.380 nan 0.000 0.450 108 C N 2.993 122.285 119.300 -0.013 0.000 2.443 108 C HA -0.052 4.408 4.460 -0.000 0.000 0.290 108 C C 2.281 177.044 174.990 -0.378 0.000 1.476 108 C CA 0.017 58.910 59.018 -0.209 0.000 1.772 108 C CB -1.634 25.996 27.740 -0.183 0.000 1.714 108 C HN 0.807 nan 8.230 nan 0.000 0.562 109 R N 2.327 122.741 120.500 -0.144 0.000 2.200 109 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 109 R C 1.863 178.109 176.300 -0.089 0.000 1.127 109 R CA 2.096 58.133 56.100 -0.105 0.000 0.989 109 R CB -1.059 29.233 30.300 -0.013 0.000 0.869 109 R HN 0.561 nan 8.270 nan 0.000 0.459 110 F N 0.869 120.824 119.950 0.008 0.000 2.202 110 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 110 F C 1.680 177.517 175.800 0.060 0.000 1.082 110 F CA 0.692 58.702 58.000 0.016 0.000 1.313 110 F CB -0.650 38.323 39.000 -0.046 0.000 1.024 110 F HN -0.096 nan 8.300 nan 0.000 0.495 111 L N 0.257 121.079 121.223 -0.668 0.000 2.263 111 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 111 L C 2.413 179.292 176.870 0.015 0.000 1.111 111 L CA 1.367 56.049 54.840 -0.264 0.000 0.773 111 L CB -0.922 40.909 42.059 -0.379 0.000 0.906 111 L HN 0.349 nan 8.230 nan 0.000 0.439 112 Q N -1.190 118.626 119.800 0.026 0.000 2.436 112 Q HA -0.029 4.311 4.340 -0.000 0.000 0.209 112 Q C 0.700 176.971 176.000 0.450 0.000 0.965 112 Q CA 0.306 56.199 55.803 0.150 0.000 0.910 112 Q CB 0.235 29.017 28.738 0.074 0.000 0.980 112 Q HN 0.207 nan 8.270 nan 0.000 0.491 113 S N 0.109 116.057 115.700 0.413 0.000 2.502 113 S HA 0.284 4.754 4.470 -0.000 0.000 0.304 113 S C -2.245 172.420 174.600 0.109 0.000 1.097 113 S CA -2.026 56.351 58.200 0.295 0.000 1.045 113 S CB 1.166 64.491 63.200 0.208 0.000 1.019 113 S HN -0.067 nan 8.310 nan 0.000 0.481 114 P HA 0.019 nan 4.420 nan 0.000 0.250 114 P C -0.161 177.071 177.300 -0.112 0.000 1.239 114 P CA 0.794 63.573 63.100 -0.535 0.000 0.756 114 P CB -0.229 30.821 31.700 -1.083 0.000 1.013 115 D N -3.689 116.724 120.400 0.022 0.000 2.516 115 D HA 0.125 4.765 4.640 -0.000 0.000 0.241 115 D C 1.254 177.655 176.300 0.167 0.000 1.246 115 D CA 0.130 54.176 54.000 0.077 0.000 0.808 115 D CB -0.766 40.053 40.800 0.032 0.000 1.147 115 D HN 0.088 nan 8.370 nan 0.000 0.527 116 G N 1.083 110.038 108.800 0.259 0.000 2.168 116 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.257 116 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.257 116 G C 0.022 175.051 174.900 0.214 0.000 0.997 116 G CA 0.533 45.832 45.100 0.331 0.000 0.708 116 G HN 0.282 nan 8.290 nan 0.000 0.520 117 M N 0.651 120.346 119.600 0.159 0.000 2.131 117 M HA 0.544 5.024 4.480 -0.000 0.000 0.345 117 M C -0.240 176.124 176.300 0.106 0.000 1.060 117 M CA -0.682 54.684 55.300 0.109 0.000 1.011 117 M CB 0.961 33.604 32.600 0.072 0.000 1.328 117 M HN 0.229 nan 8.290 nan 0.000 0.396 118 V N 6.095 126.078 119.914 0.115 0.000 2.482 118 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 118 V C -0.470 175.664 176.094 0.067 0.000 1.026 118 V CA -0.718 61.635 62.300 0.088 0.000 0.856 118 V CB 1.639 33.523 31.823 0.102 0.000 1.001 118 V HN 0.772 nan 8.190 nan 0.000 0.424 119 K N 6.478 126.904 120.400 0.042 0.000 2.174 119 K HA 0.578 4.898 4.320 -0.000 0.000 0.275 119 K C -2.910 173.703 176.600 0.022 0.000 1.015 119 K CA -1.784 54.521 56.287 0.031 0.000 0.933 119 K CB 1.093 33.605 32.500 0.020 0.000 1.025 119 K HN 0.370 nan 8.250 nan 0.000 0.463 120 P HA -0.038 nan 4.420 nan 0.000 0.266 120 P C -0.366 176.937 177.300 0.004 0.000 1.195 120 P CA 0.198 63.304 63.100 0.011 0.000 0.768 120 P CB 0.371 32.077 31.700 0.010 0.000 0.838 121 K N -1.547 118.852 120.400 -0.002 0.000 3.612 121 K HA -0.144 4.176 4.320 -0.000 0.000 0.274 121 K C 0.422 177.017 176.600 -0.008 0.000 1.123 121 K CA 1.370 57.653 56.287 -0.006 0.000 1.059 121 K CB -2.784 29.713 32.500 -0.005 0.000 1.330 121 K HN 0.715 nan 8.250 nan 0.000 0.477 122 S N 1.164 116.860 115.700 -0.006 0.000 2.579 122 S HA 0.303 4.773 4.470 -0.000 0.000 0.275 122 S C 0.280 174.869 174.600 -0.018 0.000 1.345 122 S CA -0.111 58.082 58.200 -0.011 0.000 1.031 122 S CB 1.091 64.287 63.200 -0.007 0.000 0.892 122 S HN 0.162 nan 8.310 nan 0.000 0.529 123 T N 3.575 118.112 114.554 -0.028 0.000 2.761 123 T HA 0.303 4.653 4.350 -0.000 0.000 0.296 123 T C 0.223 174.890 174.700 -0.054 0.000 0.934 123 T CA -0.352 61.726 62.100 -0.037 0.000 1.091 123 T CB 0.054 68.898 68.868 -0.040 0.000 0.896 123 T HN 0.520 nan 8.240 nan 0.000 0.515 124 R N 2.951 123.421 120.500 -0.050 0.000 2.543 124 R HA 0.154 4.494 4.340 -0.000 0.000 0.277 124 R C 1.779 177.992 176.300 -0.145 0.000 1.074 124 R CA -0.293 55.766 56.100 -0.068 0.000 1.076 124 R CB 0.480 30.771 30.300 -0.015 0.000 0.993 124 R HN 0.543 nan 8.270 nan 0.000 0.459 125 K N 2.009 122.221 120.400 -0.314 0.000 2.400 125 K HA -0.022 4.298 4.320 -0.000 0.000 0.194 125 K C 0.066 176.296 176.600 -0.616 0.000 1.033 125 K CA 1.178 57.143 56.287 -0.537 0.000 1.021 125 K CB 0.479 32.494 32.500 -0.809 0.000 0.808 125 K HN 0.539 nan 8.250 nan 0.000 0.505 126 Y N 0.567 120.914 120.300 0.079 0.000 2.527 126 Y HA 0.299 4.849 4.550 0.000 0.000 0.247 126 Y C 0.336 176.276 175.900 0.067 0.000 1.138 126 Y CA -0.867 57.309 58.100 0.126 0.000 1.228 126 Y CB 1.056 39.708 38.460 0.319 0.000 1.252 126 Y HN -0.277 nan 8.280 nan 0.000 0.531 127 V N 0.831 120.811 119.914 0.110 0.000 2.656 127 V HA 0.185 4.305 4.120 -0.000 0.000 0.307 127 V C -0.425 175.675 176.094 0.009 0.000 1.051 127 V CA -1.490 60.836 62.300 0.044 0.000 0.893 127 V CB 2.319 34.154 31.823 0.020 0.000 0.999 127 V HN 0.081 nan 8.190 nan 0.000 0.426 128 D N 2.472 122.871 120.400 -0.002 0.000 2.424 128 D HA 0.062 4.702 4.640 -0.000 0.000 0.244 128 D C 1.057 177.346 176.300 -0.017 0.000 1.134 128 D CA 0.307 54.301 54.000 -0.010 0.000 0.881 128 D CB 1.765 42.559 40.800 -0.010 0.000 1.191 128 D HN 0.478 nan 8.370 nan 0.000 0.445 129 S N 3.335 119.024 115.700 -0.018 0.000 2.356 129 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 129 S C 1.638 176.225 174.600 -0.023 0.000 1.032 129 S CA 1.281 59.469 58.200 -0.021 0.000 1.005 129 S CB -0.302 62.886 63.200 -0.020 0.000 0.867 129 S HN 0.687 nan 8.310 nan 0.000 0.449 130 N N 0.916 119.603 118.700 -0.021 0.000 2.149 130 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 130 N C 1.560 177.053 175.510 -0.029 0.000 1.019 130 N CA 1.998 55.034 53.050 -0.023 0.000 0.857 130 N CB -0.418 38.057 38.487 -0.019 0.000 0.997 130 N HN 0.272 nan 8.380 nan 0.000 0.426 131 T N 0.463 114.999 114.554 -0.031 0.000 2.674 131 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 131 T C 1.857 176.531 174.700 -0.044 0.000 1.039 131 T CA 1.416 63.492 62.100 -0.040 0.000 1.150 131 T CB -0.289 68.554 68.868 -0.042 0.000 0.864 131 T HN 0.239 nan 8.240 nan 0.000 0.427 132 I N 1.391 121.939 120.570 -0.038 0.000 2.361 132 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 132 I C 2.196 178.291 176.117 -0.036 0.000 1.133 132 I CA 1.165 62.443 61.300 -0.037 0.000 1.413 132 I CB -0.512 37.471 38.000 -0.029 0.000 1.073 132 I HN 0.216 nan 8.210 nan 0.000 0.424 133 N N 0.287 118.968 118.700 -0.033 0.000 2.135 133 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 133 N C 1.789 177.277 175.510 -0.037 0.000 1.027 133 N CA 1.693 54.724 53.050 -0.032 0.000 0.849 133 N CB -0.294 38.177 38.487 -0.027 0.000 1.002 133 N HN 0.181 nan 8.380 nan 0.000 0.425 134 T N 1.133 115.663 114.554 -0.039 0.000 2.635 134 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 134 T C 1.896 176.565 174.700 -0.051 0.000 1.040 134 T CA 1.317 63.390 62.100 -0.044 0.000 1.156 134 T CB -0.286 68.553 68.868 -0.048 0.000 0.863 134 T HN 0.201 nan 8.240 nan 0.000 0.430 135 M N 1.048 120.615 119.600 -0.055 0.000 2.082 135 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 135 M C 2.595 178.862 176.300 -0.055 0.000 1.071 135 M CA 2.005 57.270 55.300 -0.059 0.000 1.103 135 M CB -0.604 31.960 32.600 -0.060 0.000 1.307 135 M HN 0.332 nan 8.290 nan 0.000 0.409 136 R N 0.545 121.016 120.500 -0.048 0.000 2.120 136 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 136 R C 1.805 178.078 176.300 -0.046 0.000 1.123 136 R CA 1.382 57.456 56.100 -0.044 0.000 0.975 136 R CB -0.510 29.769 30.300 -0.036 0.000 0.866 136 R HN 0.364 nan 8.270 nan 0.000 0.446 137 K N 0.621 120.994 120.400 -0.045 0.000 2.167 137 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 137 K C 2.274 178.840 176.600 -0.056 0.000 1.052 137 K CA 0.999 57.259 56.287 -0.045 0.000 0.956 137 K CB -0.021 32.455 32.500 -0.039 0.000 0.735 137 K HN 0.278 nan 8.250 nan 0.000 0.451 138 A N 1.557 124.340 122.820 -0.061 0.000 1.873 138 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 138 A C 2.081 179.612 177.584 -0.090 0.000 1.186 138 A CA 1.246 53.239 52.037 -0.073 0.000 0.616 138 A CB -0.569 18.389 19.000 -0.070 0.000 0.823 138 A HN 0.152 nan 8.150 nan 0.000 0.442 139 I N -0.429 120.093 120.570 -0.080 0.000 2.226 139 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 139 I C 2.182 178.245 176.117 -0.089 0.000 1.100 139 I CA 1.514 62.762 61.300 -0.087 0.000 1.374 139 I CB -0.482 37.477 38.000 -0.068 0.000 1.057 139 I HN 0.329 nan 8.210 nan 0.000 0.413 140 D N 1.031 121.388 120.400 -0.071 0.000 2.104 140 D HA -0.173 4.466 4.640 -0.000 0.000 0.194 140 D C 2.176 178.432 176.300 -0.073 0.000 0.994 140 D CA 1.352 55.315 54.000 -0.062 0.000 0.830 140 D CB 0.009 40.781 40.800 -0.048 0.000 0.959 140 D HN 0.272 nan 8.370 nan 0.000 0.452 141 R N 0.115 120.565 120.500 -0.083 0.000 2.310 141 R HA 0.032 4.372 4.340 -0.000 0.000 0.202 141 R C 0.062 176.269 176.300 -0.155 0.000 0.933 141 R CA -0.078 55.966 56.100 -0.092 0.000 1.054 141 R CB 0.191 30.446 30.300 -0.075 0.000 0.985 141 R HN 0.092 nan 8.270 nan 0.000 0.489 142 N N -0.059 118.517 118.700 -0.208 0.000 2.738 142 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 142 N C -1.263 174.019 175.510 -0.380 0.000 1.047 142 N CA 1.182 53.995 53.050 -0.396 0.000 0.707 142 N CB -0.949 37.174 38.487 -0.607 0.000 0.937 142 N HN 0.292 nan 8.380 nan 0.000 0.545 143 A N 0.205 122.895 122.820 -0.216 0.000 2.331 143 A HA 0.519 4.839 4.320 -0.000 0.000 0.320 143 A C 0.307 177.825 177.584 -0.109 0.000 1.138 143 A CA -0.659 51.290 52.037 -0.147 0.000 0.790 143 A CB 1.126 20.068 19.000 -0.096 0.000 1.206 143 A HN 0.235 nan 8.150 nan 0.000 0.470 144 E N 0.251 120.403 120.200 -0.079 0.000 2.437 144 E HA 0.306 4.656 4.350 -0.000 0.000 0.263 144 E C -0.483 176.088 176.600 -0.048 0.000 1.030 144 E CA 0.283 56.655 56.400 -0.046 0.000 0.934 144 E CB 1.096 30.783 29.700 -0.021 0.000 0.943 144 E HN 0.476 nan 8.360 nan 0.000 0.444 145 V N 1.787 121.673 119.914 -0.047 0.000 3.120 145 V HA 0.317 4.437 4.120 -0.000 0.000 0.303 145 V C -1.859 174.183 176.094 -0.087 0.000 1.238 145 V CA -0.515 61.747 62.300 -0.064 0.000 1.008 145 V CB 2.282 34.064 31.823 -0.069 0.000 1.064 145 V HN 0.782 nan 8.190 nan 0.000 0.434 146 Q N 3.094 122.818 119.800 -0.126 0.000 2.263 146 Q HA 0.763 5.103 4.340 -0.000 0.000 0.266 146 Q C -1.783 174.052 176.000 -0.276 0.000 1.002 146 Q CA -0.438 55.223 55.803 -0.237 0.000 0.790 146 Q CB 2.214 30.816 28.738 -0.228 0.000 1.272 146 Q HN 1.338 nan 8.270 nan 0.000 0.435 147 V N -0.201 119.505 119.914 -0.347 0.000 3.181 147 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 147 V C -1.352 174.565 176.094 -0.295 0.000 1.214 147 V CA -0.895 61.249 62.300 -0.261 0.000 1.053 147 V CB 2.317 34.050 31.823 -0.150 0.000 1.069 147 V HN 0.848 nan 8.190 nan 0.000 0.441 148 E N 0.432 120.543 120.200 -0.149 0.000 2.129 148 E HA 0.679 5.029 4.350 -0.000 0.000 0.268 148 E C -1.617 174.942 176.600 -0.069 0.000 0.900 148 E CA -0.476 55.886 56.400 -0.063 0.000 0.755 148 E CB 2.078 31.799 29.700 0.035 0.000 1.117 148 E HN 0.761 nan 8.360 nan 0.000 0.410 149 V N 4.571 124.432 119.914 -0.089 0.000 2.789 149 V HA 0.347 4.467 4.120 -0.000 0.000 0.311 149 V C -0.707 175.264 176.094 -0.204 0.000 1.073 149 V CA -0.722 61.505 62.300 -0.121 0.000 0.921 149 V CB 2.096 33.846 31.823 -0.121 0.000 1.009 149 V HN 0.403 nan 8.190 nan 0.000 0.426 150 V N 7.122 126.896 119.914 -0.234 0.000 2.572 150 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 150 V C 0.402 176.101 176.094 -0.659 0.000 1.039 150 V CA 0.271 62.312 62.300 -0.433 0.000 1.055 150 V CB 0.406 32.030 31.823 -0.332 0.000 0.969 150 V HN 0.986 nan 8.190 nan 0.000 0.482 151 N N 2.790 120.842 118.700 -1.081 0.000 2.509 151 N HA 0.715 5.455 4.740 -0.000 0.000 0.280 151 N C -1.715 172.845 175.510 -1.584 0.000 1.306 151 N CA -0.689 51.675 53.050 -1.142 0.000 0.782 151 N CB 2.312 40.204 38.487 -0.992 0.000 1.493 151 N HN 0.442 nan 8.380 nan 0.000 0.498 152 F N 0.935 120.658 119.950 -0.379 0.000 2.547 152 F HA 0.420 4.947 4.527 -0.000 0.000 0.316 152 F C 0.397 176.360 175.800 0.271 0.000 1.121 152 F CA -0.887 57.069 58.000 -0.075 0.000 0.911 152 F CB 1.441 40.420 39.000 -0.035 0.000 1.179 152 F HN 0.086 nan 8.300 nan 0.000 0.443 153 K N 1.532 122.275 120.400 0.573 0.000 2.156 153 K HA 0.085 4.405 4.320 -0.000 0.000 0.242 153 K C 1.210 177.941 176.600 0.218 0.000 1.033 153 K CA -0.541 55.977 56.287 0.385 0.000 0.878 153 K CB 0.693 33.282 32.500 0.149 0.000 1.057 153 K HN 0.634 nan 8.250 nan 0.000 0.505 154 K N 1.473 121.776 120.400 -0.162 0.000 2.209 154 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 154 K C 1.504 177.996 176.600 -0.179 0.000 1.048 154 K CA 1.955 57.923 56.287 -0.531 0.000 0.940 154 K CB -0.130 31.699 32.500 -1.118 0.000 0.729 154 K HN 0.649 nan 8.250 nan 0.000 0.451 155 N N -1.779 116.864 118.700 -0.095 0.000 2.354 155 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 155 N C 1.199 176.709 175.510 0.001 0.000 1.021 155 N CA 0.840 53.863 53.050 -0.045 0.000 0.887 155 N CB 0.244 38.711 38.487 -0.034 0.000 0.974 155 N HN 0.211 nan 8.380 nan 0.000 0.437 156 G N 0.514 109.352 108.800 0.064 0.000 2.229 156 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.189 156 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.189 156 G C -0.221 174.771 174.900 0.154 0.000 1.000 156 G CA -0.051 45.086 45.100 0.062 0.000 0.663 156 G HN 0.537 nan 8.290 nan 0.000 0.493 157 Q N 1.236 121.134 119.800 0.164 0.000 2.255 157 Q HA 0.272 4.612 4.340 -0.000 0.000 0.280 157 Q C 0.762 176.948 176.000 0.309 0.000 1.068 157 Q CA -0.249 55.664 55.803 0.184 0.000 0.911 157 Q CB 0.294 29.106 28.738 0.123 0.000 1.157 157 Q HN 0.532 nan 8.270 nan 0.000 0.380 158 R N 4.714 125.376 120.500 0.270 0.000 2.401 158 R HA 0.248 4.588 4.340 -0.000 0.000 0.299 158 R C -1.233 175.100 176.300 0.055 0.000 1.064 158 R CA -0.066 56.106 56.100 0.119 0.000 1.000 158 R CB 0.246 30.636 30.300 0.151 0.000 0.973 158 R HN 0.533 nan 8.270 nan 0.000 0.438 159 F N 1.453 121.283 119.950 -0.199 0.000 2.578 159 F HA 0.468 4.995 4.527 -0.000 0.000 0.311 159 F C -1.421 174.277 175.800 -0.170 0.000 1.094 159 F CA -1.402 56.513 58.000 -0.141 0.000 0.923 159 F CB 1.127 40.062 39.000 -0.109 0.000 1.230 159 F HN 0.038 nan 8.300 nan 0.000 0.450 160 V N 3.243 123.184 119.914 0.045 0.000 2.427 160 V HA 0.189 4.309 4.120 -0.000 0.000 0.268 160 V C -0.256 175.919 176.094 0.134 0.000 1.046 160 V CA -0.377 61.912 62.300 -0.019 0.000 0.970 160 V CB 0.733 32.572 31.823 0.026 0.000 1.001 160 V HN 0.771 nan 8.190 nan 0.000 0.476 161 N N 4.339 123.058 118.700 0.032 0.000 2.439 161 N HA 0.192 4.931 4.740 -0.000 0.000 0.249 161 N C -0.892 174.707 175.510 0.147 0.000 1.003 161 N CA -0.487 52.661 53.050 0.165 0.000 0.942 161 N CB 0.900 39.440 38.487 0.088 0.000 1.115 161 N HN 0.561 nan 8.380 nan 0.000 0.505 162 F N 5.507 125.500 119.950 0.072 0.000 2.462 162 F HA 0.302 4.829 4.527 -0.000 0.000 0.354 162 F C -0.509 175.335 175.800 0.073 0.000 1.192 162 F CA -0.854 57.176 58.000 0.051 0.000 1.173 162 F CB 0.217 39.245 39.000 0.047 0.000 1.402 162 F HN 0.368 nan 8.300 nan 0.000 0.595 163 L N 6.007 127.127 121.223 -0.171 0.000 2.289 163 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 163 L C -0.528 176.234 176.870 -0.180 0.000 1.049 163 L CA 0.281 55.068 54.840 -0.089 0.000 0.804 163 L CB 1.384 43.407 42.059 -0.059 0.000 1.195 163 L HN 0.494 nan 8.230 nan 0.000 0.428 164 T N 6.292 120.850 114.554 0.007 0.000 2.824 164 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 164 T C -0.417 174.382 174.700 0.166 0.000 0.993 164 T CA -0.455 61.664 62.100 0.032 0.000 0.967 164 T CB 1.290 70.200 68.868 0.071 0.000 0.960 164 T HN 0.545 nan 8.240 nan 0.000 0.441 165 M N 3.439 123.091 119.600 0.086 0.000 2.464 165 M HA 0.629 5.109 4.480 -0.000 0.000 0.308 165 M C -1.215 175.138 176.300 0.087 0.000 1.127 165 M CA -0.753 54.601 55.300 0.091 0.000 0.913 165 M CB 2.376 34.976 32.600 -0.000 0.000 1.689 165 M HN 0.423 nan 8.290 nan 0.000 0.445 166 I N 3.775 124.417 120.570 0.119 0.000 2.548 166 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 166 I C -2.330 173.825 176.117 0.063 0.000 1.103 166 I CA -1.825 59.533 61.300 0.097 0.000 1.049 166 I CB 2.696 40.805 38.000 0.182 0.000 1.232 166 I HN 0.384 nan 8.210 nan 0.000 0.429 167 P HA 0.165 nan 4.420 nan 0.000 0.269 167 P C -0.897 176.540 177.300 0.228 0.000 1.215 167 P CA -0.070 63.028 63.100 -0.003 0.000 0.780 167 P CB 1.572 33.020 31.700 -0.420 0.000 0.898 168 V N 2.823 122.891 119.914 0.256 0.000 2.841 168 V HA 0.404 4.524 4.120 -0.000 0.000 0.310 168 V C 0.430 176.588 176.094 0.108 0.000 1.090 168 V CA -0.870 61.513 62.300 0.138 0.000 0.930 168 V CB 2.222 33.953 31.823 -0.154 0.000 1.014 168 V HN 0.477 nan 8.190 nan 0.000 0.425 169 R N 2.056 122.550 120.500 -0.010 0.000 2.428 169 R HA 0.529 4.869 4.340 -0.000 0.000 0.294 169 R C -0.731 175.618 176.300 0.083 0.000 1.000 169 R CA -0.721 55.337 56.100 -0.072 0.000 0.960 169 R CB 1.161 31.345 30.300 -0.193 0.000 1.076 169 R HN 0.898 nan 8.270 nan 0.000 0.475 170 D N 0.851 121.320 120.400 0.114 0.000 2.539 170 D HA 0.024 4.664 4.640 -0.000 0.000 0.276 170 D C 0.578 176.978 176.300 0.167 0.000 1.206 170 D CA -0.543 53.617 54.000 0.266 0.000 1.081 170 D CB 0.380 41.349 40.800 0.282 0.000 1.142 170 D HN 0.262 nan 8.370 nan 0.000 0.595 171 E N -0.648 119.650 120.200 0.164 0.000 2.219 171 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 171 E C 1.916 178.546 176.600 0.049 0.000 0.998 171 E CA 1.292 57.746 56.400 0.090 0.000 0.818 171 E CB -0.698 29.046 29.700 0.074 0.000 0.741 171 E HN 0.566 nan 8.360 nan 0.000 0.477 172 T N -0.793 113.787 114.554 0.043 0.000 2.720 172 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 172 T C 1.561 176.256 174.700 -0.009 0.000 1.037 172 T CA 1.844 63.951 62.100 0.012 0.000 1.144 172 T CB -0.182 68.687 68.868 0.002 0.000 0.864 172 T HN 0.475 nan 8.240 nan 0.000 0.444 173 G N 0.737 109.523 108.800 -0.023 0.000 2.231 173 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.206 173 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.206 173 G C -0.158 174.663 174.900 -0.131 0.000 0.996 173 G CA -0.239 44.823 45.100 -0.064 0.000 0.645 173 G HN 0.530 nan 8.290 nan 0.000 0.498 174 E N -0.247 119.889 120.200 -0.106 0.000 2.222 174 E HA 0.515 4.865 4.350 -0.000 0.000 0.272 174 E C -0.662 175.859 176.600 -0.133 0.000 0.982 174 E CA -1.107 55.217 56.400 -0.127 0.000 0.842 174 E CB 1.057 30.729 29.700 -0.046 0.000 1.144 174 E HN 0.186 nan 8.360 nan 0.000 0.397 175 Y N 1.594 121.874 120.300 -0.034 0.000 2.745 175 Y HA -0.058 4.492 4.550 -0.000 0.000 0.335 175 Y C 1.367 177.201 175.900 -0.110 0.000 1.212 175 Y CA 0.652 58.719 58.100 -0.054 0.000 1.535 175 Y CB 0.105 38.539 38.460 -0.044 0.000 1.220 175 Y HN 0.486 nan 8.280 nan 0.000 0.531 176 R N 1.815 122.304 120.500 -0.019 0.000 2.350 176 R HA 0.239 4.579 4.340 -0.000 0.000 0.199 176 R C -1.161 174.845 176.300 -0.491 0.000 0.876 176 R CA 0.511 56.424 56.100 -0.311 0.000 1.062 176 R CB 0.284 30.288 30.300 -0.492 0.000 1.263 176 R HN 0.562 nan 8.270 nan 0.000 0.641 177 Y N -1.524 118.727 120.300 -0.081 0.000 2.662 177 Y HA 0.652 5.202 4.550 -0.000 0.000 0.335 177 Y C -0.480 175.347 175.900 -0.120 0.000 1.066 177 Y CA -1.176 56.839 58.100 -0.143 0.000 1.116 177 Y CB 1.980 40.273 38.460 -0.279 0.000 1.308 177 Y HN -0.157 nan 8.280 nan 0.000 0.502 178 S N 1.402 117.135 115.700 0.055 0.000 2.594 178 S HA 0.582 5.052 4.470 -0.000 0.000 0.296 178 S C -1.311 173.245 174.600 -0.072 0.000 1.124 178 S CA -0.672 57.518 58.200 -0.016 0.000 1.011 178 S CB 0.609 63.784 63.200 -0.040 0.000 1.016 178 S HN 0.659 nan 8.310 nan 0.000 0.485 179 M N 4.746 124.298 119.600 -0.080 0.000 2.268 179 M HA 0.642 5.122 4.480 -0.000 0.000 0.344 179 M C 0.043 176.185 176.300 -0.263 0.000 1.106 179 M CA -0.347 54.826 55.300 -0.212 0.000 1.010 179 M CB 1.069 33.542 32.600 -0.212 0.000 1.649 179 M HN 0.754 nan 8.290 nan 0.000 0.443 180 G N 4.080 112.652 108.800 -0.380 0.000 2.379 180 G HA2 0.662 4.622 3.960 -0.000 0.000 0.327 180 G HA3 0.662 4.622 3.960 -0.000 0.000 0.327 180 G C -1.656 172.981 174.900 -0.437 0.000 1.145 180 G CA -0.446 44.493 45.100 -0.268 0.000 0.905 180 G HN 0.673 nan 8.290 nan 0.000 0.466 181 F N 0.896 120.861 119.950 0.025 0.000 2.434 181 F HA 0.379 4.906 4.527 -0.000 0.000 0.355 181 F C 0.161 176.028 175.800 0.112 0.000 1.115 181 F CA -0.828 57.217 58.000 0.075 0.000 1.010 181 F CB 2.207 41.256 39.000 0.082 0.000 1.234 181 F HN 0.212 nan 8.300 nan 0.000 0.439 182 Q N 2.288 122.249 119.800 0.268 0.000 2.230 182 Q HA 0.667 5.007 4.340 -0.000 0.000 0.253 182 Q C -1.033 175.116 176.000 0.249 0.000 0.919 182 Q CA -0.319 55.643 55.803 0.265 0.000 0.908 182 Q CB 1.878 30.797 28.738 0.302 0.000 1.245 182 Q HN 0.605 nan 8.270 nan 0.000 0.437 183 C N 1.886 121.336 119.300 0.250 0.000 2.599 183 C HA 0.334 4.794 4.460 -0.000 0.000 0.354 183 C C 0.164 175.255 174.990 0.168 0.000 1.092 183 C CA -0.859 58.271 59.018 0.188 0.000 1.280 183 C CB 1.109 28.971 27.740 0.202 0.000 1.829 183 C HN 0.900 nan 8.230 nan 0.000 0.454 184 E N 0.000 120.240 120.200 0.067 0.000 2.725 184 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 184 E CA 0.000 56.435 56.400 0.059 0.000 0.976 184 E CB 0.000 29.623 29.700 -0.127 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440