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 1vsf_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SCFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.903 174.900 0.004 0.000 0.946 54 G CA 0.000 45.103 45.100 0.005 0.000 0.502 55 L N 2.185 123.412 121.223 0.006 0.000 2.906 55 L HA 0.472 4.812 4.340 0.001 0.000 0.255 55 L C 1.558 178.433 176.870 0.008 0.000 1.166 55 L CA 0.128 54.971 54.840 0.006 0.000 0.977 55 L CB 0.865 42.928 42.059 0.006 0.000 1.313 55 L HN 0.315 nan 8.230 nan 0.000 0.549 56 G N 0.913 109.719 108.800 0.010 0.000 2.716 56 G HA2 0.324 4.284 3.960 0.001 0.000 0.251 56 G HA3 0.324 4.284 3.960 0.001 0.000 0.251 56 G C -2.073 172.835 174.900 0.014 0.000 1.224 56 G CA -0.593 44.515 45.100 0.014 0.000 0.891 56 G HN -0.020 nan 8.290 nan 0.000 0.561 57 P HA 0.138 nan 4.420 nan 0.000 0.268 57 P C -0.076 177.236 177.300 0.020 0.000 1.208 57 P CA -0.134 62.979 63.100 0.022 0.000 0.777 57 P CB 0.542 32.259 31.700 0.029 0.000 0.875 58 L N 1.856 123.088 121.223 0.016 0.000 2.417 58 L HA 0.149 4.490 4.340 0.001 0.000 0.268 58 L C 0.940 177.821 176.870 0.018 0.000 1.158 58 L CA -0.262 54.582 54.840 0.006 0.000 0.819 58 L CB 0.028 42.086 42.059 -0.002 0.000 1.112 58 L HN 0.331 nan 8.230 nan 0.000 0.458 59 Q N 3.668 123.466 119.800 -0.003 0.000 2.553 59 Q HA 0.426 4.767 4.340 0.001 0.000 0.221 59 Q C -0.978 174.992 176.000 -0.051 0.000 1.219 59 Q CA 0.356 56.162 55.803 0.005 0.000 0.955 59 Q CB 0.287 28.997 28.738 -0.046 0.000 1.399 59 Q HN 0.406 nan 8.270 nan 0.000 0.551 60 I N 1.776 122.371 120.570 0.042 0.000 2.406 60 I HA 0.427 4.597 4.170 0.001 0.000 0.290 60 I C -0.689 175.577 176.117 0.249 0.000 0.999 60 I CA -0.895 60.429 61.300 0.041 0.000 1.124 60 I CB 1.103 39.121 38.000 0.030 0.000 1.289 60 I HN 0.349 nan 8.210 nan 0.000 0.441 61 W N 4.135 125.414 121.300 -0.035 0.000 2.497 61 W HA 0.560 5.220 4.660 0.000 0.000 0.359 61 W C -0.304 176.216 176.519 0.001 0.000 1.131 61 W CA -0.943 56.395 57.345 -0.012 0.000 1.280 61 W CB 0.725 30.175 29.460 -0.016 0.000 1.319 61 W HN 0.337 nan 8.180 nan 0.000 0.626 62 Q N 0.584 120.528 119.800 0.239 0.000 2.340 62 Q HA 0.601 4.941 4.340 0.001 0.000 0.268 62 Q C -0.724 175.364 176.000 0.148 0.000 1.031 62 Q CA -0.409 55.481 55.803 0.144 0.000 0.804 62 Q CB 2.640 31.427 28.738 0.081 0.000 1.286 62 Q HN 0.199 nan 8.270 nan 0.000 0.448 63 T N 1.290 115.916 114.554 0.120 0.000 2.900 63 T HA 0.555 4.905 4.350 0.001 0.000 0.295 63 T C -1.365 173.325 174.700 -0.015 0.000 1.044 63 T CA -0.592 61.571 62.100 0.104 0.000 0.995 63 T CB 1.674 70.740 68.868 0.330 0.000 1.072 63 T HN 0.532 nan 8.240 nan 0.000 0.473 64 D N -0.096 120.297 120.400 -0.011 0.000 2.639 64 D HA 0.560 5.201 4.640 0.001 0.000 0.271 64 D C -1.722 174.597 176.300 0.031 0.000 1.254 64 D CA -0.530 53.558 54.000 0.147 0.000 0.810 64 D CB 1.351 42.230 40.800 0.132 0.000 1.351 64 D HN 0.298 nan 8.370 nan 0.000 0.427 65 F N 0.225 120.262 119.950 0.145 0.000 2.492 65 F HA 0.613 5.141 4.527 0.001 0.000 0.327 65 F C 0.580 176.564 175.800 0.306 0.000 1.079 65 F CA -0.352 57.723 58.000 0.125 0.000 0.967 65 F CB 2.460 41.415 39.000 -0.074 0.000 1.169 65 F HN 0.034 nan 8.300 nan 0.000 0.472 66 T N 3.450 118.333 114.554 0.550 0.000 2.909 66 T HA 0.547 4.897 4.350 0.001 0.000 0.299 66 T C -1.784 173.005 174.700 0.148 0.000 1.073 66 T CA -0.562 61.748 62.100 0.350 0.000 0.999 66 T CB 1.085 70.047 68.868 0.156 0.000 1.098 66 T HN 0.430 nan 8.240 nan 0.000 0.477 67 L N 3.625 124.706 121.223 -0.236 0.000 2.312 67 L HA 0.767 5.107 4.340 0.001 0.000 0.281 67 L C -0.409 176.272 176.870 -0.314 0.000 1.070 67 L CA -0.088 54.370 54.840 -0.636 0.000 0.805 67 L CB 1.196 42.686 42.059 -0.950 0.000 1.174 67 L HN 0.711 nan 8.230 nan 0.000 0.434 68 E N 6.076 126.109 120.200 -0.278 0.000 2.580 68 E HA 0.432 4.782 4.350 0.001 0.000 0.248 68 E C -2.338 174.170 176.600 -0.154 0.000 1.018 68 E CA -2.019 54.286 56.400 -0.158 0.000 0.775 68 E CB 1.255 30.905 29.700 -0.084 0.000 1.378 68 E HN 0.338 nan 8.360 nan 0.000 0.401 69 P HA -0.096 nan 4.420 nan 0.000 0.223 69 P C 0.671 177.919 177.300 -0.087 0.000 1.144 69 P CA 0.813 63.839 63.100 -0.124 0.000 0.783 69 P CB 0.242 31.878 31.700 -0.108 0.000 0.771 70 R N -1.230 119.228 120.500 -0.070 0.000 2.237 70 R HA 0.091 4.432 4.340 0.001 0.000 0.219 70 R C 1.482 177.743 176.300 -0.066 0.000 1.080 70 R CA 0.815 56.883 56.100 -0.053 0.000 0.995 70 R CB -0.327 29.956 30.300 -0.029 0.000 0.875 70 R HN 0.195 nan 8.270 nan 0.000 0.462 71 M N 0.098 119.655 119.600 -0.071 0.000 2.475 71 M HA 0.242 4.722 4.480 0.001 0.000 0.261 71 M C 0.128 176.388 176.300 -0.068 0.000 1.177 71 M CA -0.247 55.012 55.300 -0.067 0.000 0.979 71 M CB 0.348 32.917 32.600 -0.052 0.000 1.482 71 M HN -0.043 nan 8.290 nan 0.000 0.484 72 A N 2.324 125.099 122.820 -0.075 0.000 2.483 72 A HA 0.258 4.579 4.320 0.001 0.000 0.238 72 A C -1.078 176.473 177.584 -0.054 0.000 1.070 72 A CA -0.704 51.294 52.037 -0.065 0.000 0.770 72 A CB -0.292 18.666 19.000 -0.070 0.000 1.008 72 A HN 0.218 nan 8.150 nan 0.000 0.497 73 P HA -0.050 nan 4.420 nan 0.000 0.229 73 P C 0.258 177.556 177.300 -0.003 0.000 1.160 73 P CA 0.861 63.948 63.100 -0.022 0.000 0.777 73 P CB 0.150 31.844 31.700 -0.010 0.000 0.814 74 R N 0.508 121.007 120.500 -0.003 0.000 3.785 74 R HA 0.203 4.544 4.340 0.001 0.000 0.255 74 R C 1.217 177.532 176.300 0.025 0.000 1.485 74 R CA -0.055 56.065 56.100 0.033 0.000 1.555 74 R CB -0.222 30.086 30.300 0.012 0.000 1.362 74 R HN 0.155 nan 8.270 nan 0.000 0.702 75 S N -0.856 114.837 115.700 -0.012 0.000 2.522 75 S HA -0.016 4.454 4.470 0.001 0.000 0.227 75 S C 0.282 174.803 174.600 -0.131 0.000 0.986 75 S CA -0.197 57.936 58.200 -0.113 0.000 0.929 75 S CB 0.039 63.105 63.200 -0.222 0.000 0.769 75 S HN 0.424 nan 8.310 nan 0.000 0.529 76 W N 2.087 123.428 121.300 0.068 0.000 2.345 76 W HA 0.546 5.206 4.660 0.000 0.000 0.308 76 W C -0.472 176.167 176.519 0.200 0.000 1.273 76 W CA -0.919 56.511 57.345 0.142 0.000 1.243 76 W CB 0.556 30.108 29.460 0.152 0.000 1.260 76 W HN 0.087 nan 8.180 nan 0.000 0.509 77 L N 4.528 125.999 121.223 0.413 0.000 2.295 77 L HA 0.667 5.007 4.340 0.001 0.000 0.285 77 L C 0.361 177.289 176.870 0.097 0.000 1.035 77 L CA -1.057 53.915 54.840 0.219 0.000 0.806 77 L CB 1.019 43.129 42.059 0.086 0.000 1.214 77 L HN 0.418 nan 8.230 nan 0.000 0.426 78 A N 3.991 126.708 122.820 -0.172 0.000 2.276 78 A HA 0.729 5.049 4.320 0.001 0.000 0.316 78 A C -0.491 176.677 177.584 -0.695 0.000 1.229 78 A CA -0.440 51.037 52.037 -0.935 0.000 0.851 78 A CB 1.002 19.107 19.000 -1.491 0.000 1.165 78 A HN 0.442 nan 8.150 nan 0.000 0.513 79 V N 2.437 122.041 119.914 -0.517 0.000 2.487 79 V HA 0.571 4.692 4.120 0.001 0.000 0.298 79 V C 0.048 176.090 176.094 -0.086 0.000 1.028 79 V CA -0.346 61.842 62.300 -0.186 0.000 0.860 79 V CB 1.909 33.683 31.823 -0.082 0.000 0.991 79 V HN 0.904 nan 8.190 nan 0.000 0.427 80 T N 4.018 118.607 114.554 0.058 0.000 2.824 80 T HA 0.581 4.931 4.350 0.001 0.000 0.282 80 T C -0.551 174.081 174.700 -0.114 0.000 0.993 80 T CA -0.337 61.785 62.100 0.037 0.000 0.967 80 T CB 1.706 70.568 68.868 -0.011 0.000 0.960 80 T HN 0.351 nan 8.240 nan 0.000 0.441 81 V N 3.509 123.371 119.914 -0.086 0.000 2.398 81 V HA 0.324 4.444 4.120 0.001 0.000 0.286 81 V C -0.098 175.920 176.094 -0.127 0.000 1.026 81 V CA -0.889 61.353 62.300 -0.096 0.000 0.868 81 V CB 1.641 33.451 31.823 -0.022 0.000 0.982 81 V HN 0.878 nan 8.190 nan 0.000 0.443 82 D N 3.363 123.653 120.400 -0.183 0.000 2.339 82 D HA 0.111 4.751 4.640 0.001 0.000 0.241 82 D C 1.477 177.806 176.300 0.049 0.000 1.183 82 D CA 0.267 54.227 54.000 -0.066 0.000 0.859 82 D CB 1.653 42.397 40.800 -0.093 0.000 1.067 82 D HN 0.689 nan 8.370 nan 0.000 0.484 83 T N 1.232 115.854 114.554 0.114 0.000 2.977 83 T HA -0.116 4.235 4.350 0.001 0.000 0.271 83 T C 1.715 176.457 174.700 0.069 0.000 1.105 83 T CA 0.874 63.022 62.100 0.079 0.000 1.116 83 T CB -0.153 68.764 68.868 0.081 0.000 0.878 83 T HN 0.333 nan 8.240 nan 0.000 0.509 84 A N 1.853 124.725 122.820 0.086 0.000 1.930 84 A HA 0.118 4.438 4.320 0.001 0.000 0.215 84 A C 2.619 180.232 177.584 0.047 0.000 1.176 84 A CA 1.563 53.638 52.037 0.063 0.000 0.632 84 A CB -0.560 18.484 19.000 0.074 0.000 0.819 84 A HN 0.730 nan 8.150 nan 0.000 0.445 85 S N -3.692 112.033 115.700 0.042 0.000 2.505 85 S HA 0.269 4.739 4.470 0.001 0.000 0.216 85 S C 0.852 175.454 174.600 0.004 0.000 1.018 85 S CA 0.963 59.176 58.200 0.021 0.000 0.911 85 S CB 0.251 63.457 63.200 0.011 0.000 0.818 85 S HN 0.836 nan 8.310 nan 0.000 0.497 86 S N 0.051 115.750 115.700 -0.002 0.000 3.084 86 S HA -0.153 4.317 4.470 0.001 0.000 0.277 86 S C 0.472 175.040 174.600 -0.054 0.000 1.295 86 S CA 0.446 58.638 58.200 -0.013 0.000 1.170 86 S CB -2.086 61.120 63.200 0.010 0.000 1.412 86 S HN 1.360 nan 8.310 nan 0.000 0.669 87 A N 0.938 123.707 122.820 -0.084 0.000 2.425 87 A HA 0.557 4.877 4.320 0.001 0.000 0.242 87 A C 0.221 177.715 177.584 -0.151 0.000 1.077 87 A CA 0.257 52.210 52.037 -0.140 0.000 0.781 87 A CB 0.183 19.098 19.000 -0.142 0.000 1.020 87 A HN 0.427 nan 8.150 nan 0.000 0.494 88 I N 1.291 121.767 120.570 -0.156 0.000 2.474 88 I HA 0.453 4.623 4.170 0.001 0.000 0.294 88 I C -0.340 175.700 176.117 -0.129 0.000 1.005 88 I CA -0.924 60.298 61.300 -0.130 0.000 1.113 88 I CB 1.357 39.304 38.000 -0.089 0.000 1.289 88 I HN 0.261 nan 8.210 nan 0.000 0.436 89 V N 6.243 126.085 119.914 -0.120 0.000 2.487 89 V HA 0.607 4.727 4.120 0.001 0.000 0.298 89 V C -0.466 175.654 176.094 0.044 0.000 1.028 89 V CA -0.795 61.455 62.300 -0.084 0.000 0.860 89 V CB 2.575 34.285 31.823 -0.189 0.000 0.991 89 V HN 0.518 nan 8.190 nan 0.000 0.427 90 V N 5.270 125.215 119.914 0.051 0.000 2.789 90 V HA 0.932 5.053 4.120 0.001 0.000 0.311 90 V C -0.183 175.969 176.094 0.097 0.000 1.073 90 V CA 0.128 62.481 62.300 0.088 0.000 0.921 90 V CB 2.626 34.463 31.823 0.023 0.000 1.009 90 V HN 1.064 nan 8.190 nan 0.000 0.426 91 T N 2.888 117.526 114.554 0.139 0.000 2.901 91 T HA 0.619 4.969 4.350 0.001 0.000 0.293 91 T C -0.765 173.875 174.700 -0.099 0.000 1.084 91 T CA -0.698 61.431 62.100 0.049 0.000 1.008 91 T CB 2.003 70.979 68.868 0.181 0.000 1.170 91 T HN 0.797 nan 8.240 nan 0.000 0.509 92 Q N 0.157 119.768 119.800 -0.314 0.000 2.306 92 Q HA 0.472 4.813 4.340 0.001 0.000 0.265 92 Q C -1.146 174.492 176.000 -0.604 0.000 1.022 92 Q CA -0.845 54.802 55.803 -0.260 0.000 0.853 92 Q CB 1.093 29.739 28.738 -0.152 0.000 1.327 92 Q HN 0.732 nan 8.270 nan 0.000 0.449 93 H N 0.448 119.621 119.070 0.171 0.000 3.012 93 H HA 0.193 4.749 4.556 0.001 0.000 0.367 93 H C 0.203 175.643 175.328 0.187 0.000 1.211 93 H CA -0.211 55.941 56.048 0.173 0.000 1.139 93 H CB 2.115 32.012 29.762 0.224 0.000 1.838 93 H HN 0.920 nan 8.280 nan 0.000 0.550 94 G N 0.798 109.737 108.800 0.231 0.000 2.494 94 G HA2 -0.013 3.947 3.960 0.001 0.000 0.216 94 G HA3 -0.013 3.947 3.960 0.001 0.000 0.216 94 G C 0.477 175.503 174.900 0.211 0.000 1.140 94 G CA 0.308 45.513 45.100 0.175 0.000 0.801 94 G HN 0.230 nan 8.290 nan 0.000 0.536 95 R N -1.200 119.384 120.500 0.139 0.000 2.680 95 R HA 0.368 4.708 4.340 0.001 0.000 0.269 95 R C -1.777 174.307 176.300 -0.361 0.000 1.026 95 R CA -0.739 55.345 56.100 -0.026 0.000 0.889 95 R CB 1.494 31.743 30.300 -0.085 0.000 1.241 95 R HN -0.095 nan 8.270 nan 0.000 0.463 96 V N 2.947 122.404 119.914 -0.762 0.000 2.320 96 V HA 0.412 4.532 4.120 0.001 0.000 0.265 96 V C -0.246 175.339 176.094 -0.849 0.000 1.048 96 V CA 0.259 61.787 62.300 -1.287 0.000 0.865 96 V CB 0.688 31.255 31.823 -2.094 0.000 1.043 96 V HN 0.929 nan 8.190 nan 0.000 0.474 97 T N 1.653 115.788 114.554 -0.699 0.000 2.864 97 T HA 0.361 4.711 4.350 0.001 0.000 0.289 97 T C 1.016 175.422 174.700 -0.489 0.000 1.082 97 T CA 0.001 61.810 62.100 -0.485 0.000 1.009 97 T CB 1.676 70.349 68.868 -0.325 0.000 1.234 97 T HN 0.229 nan 8.240 nan 0.000 0.526 98 S N -0.265 115.219 115.700 -0.360 0.000 2.382 98 S HA -0.080 4.391 4.470 0.001 0.000 0.228 98 S C 2.082 176.469 174.600 -0.356 0.000 1.027 98 S CA 1.154 59.167 58.200 -0.312 0.000 0.991 98 S CB -0.541 62.549 63.200 -0.184 0.000 0.823 98 S HN 0.551 nan 8.310 nan 0.000 0.469 99 V N 1.726 121.428 119.914 -0.354 0.000 2.515 99 V HA -0.129 3.991 4.120 0.001 0.000 0.250 99 V C 2.512 178.240 176.094 -0.611 0.000 1.058 99 V CA 1.498 63.510 62.300 -0.480 0.000 1.064 99 V CB -1.071 30.518 31.823 -0.390 0.000 0.675 99 V HN 0.521 nan 8.190 nan 0.000 0.461 100 A N 0.124 122.669 122.820 -0.458 0.000 1.930 100 A HA -0.046 4.274 4.320 0.001 0.000 0.217 100 A C 2.423 179.697 177.584 -0.517 0.000 1.175 100 A CA 1.812 53.573 52.037 -0.460 0.000 0.627 100 A CB -0.642 18.077 19.000 -0.468 0.000 0.815 100 A HN 0.540 nan 8.150 nan 0.000 0.443 101 A N -0.632 121.913 122.820 -0.459 0.000 1.933 101 A HA -0.197 4.123 4.320 0.001 0.000 0.218 101 A C 2.103 179.193 177.584 -0.825 0.000 1.175 101 A CA 1.646 53.295 52.037 -0.647 0.000 0.628 101 A CB -0.508 18.098 19.000 -0.658 0.000 0.814 101 A HN 0.647 nan 8.150 nan 0.000 0.444 102 Q N -1.325 118.043 119.800 -0.721 0.000 2.119 102 Q HA -0.155 4.185 4.340 0.001 0.000 0.201 102 Q C 1.989 177.687 176.000 -0.504 0.000 0.972 102 Q CA 1.377 56.578 55.803 -1.004 0.000 0.847 102 Q CB -0.211 27.853 28.738 -1.123 0.000 0.903 102 Q HN 0.752 nan 8.270 nan 0.000 0.433 103 H N -1.039 117.872 119.070 -0.265 0.000 2.389 103 H HA -0.107 4.449 4.556 0.001 0.000 0.299 103 H C 1.911 177.258 175.328 0.032 0.000 1.081 103 H CA 1.630 57.664 56.048 -0.023 0.000 1.345 103 H CB -0.329 29.483 29.762 0.083 0.000 1.393 103 H HN 0.390 nan 8.280 nan 0.000 0.520 104 H N -0.173 118.878 119.070 -0.033 0.000 2.326 104 H HA -0.149 4.408 4.556 0.001 0.000 0.301 104 H C 1.737 177.063 175.328 -0.002 0.000 1.081 104 H CA 1.710 57.722 56.048 -0.060 0.000 1.334 104 H CB -0.279 29.265 29.762 -0.364 0.000 1.385 104 H HN 0.195 nan 8.280 nan 0.000 0.504 105 W N 0.782 122.001 121.300 -0.135 0.000 2.402 105 W HA 0.062 4.722 4.660 0.001 0.000 0.286 105 W C 2.721 179.258 176.519 0.030 0.000 1.221 105 W CA 1.228 58.526 57.345 -0.079 0.000 1.257 105 W CB -1.148 28.313 29.460 0.001 0.000 1.120 105 W HN 0.431 nan 8.180 nan 0.000 0.551 106 A N 0.336 123.352 122.820 0.327 0.000 1.883 106 A HA -0.225 4.096 4.320 0.001 0.000 0.217 106 A C 2.046 179.727 177.584 0.162 0.000 1.186 106 A CA 2.787 55.032 52.037 0.348 0.000 0.624 106 A CB -1.159 18.102 19.000 0.435 0.000 0.822 106 A HN 0.215 nan 8.150 nan 0.000 0.444 107 T N 0.060 114.665 114.554 0.086 0.000 2.777 107 T HA 0.055 4.405 4.350 0.001 0.000 0.266 107 T C 2.207 176.879 174.700 -0.047 0.000 1.040 107 T CA 1.440 63.549 62.100 0.014 0.000 1.141 107 T CB -0.407 68.445 68.868 -0.026 0.000 0.868 107 T HN 0.598 nan 8.240 nan 0.000 0.444 108 A N 0.988 123.724 122.820 -0.141 0.000 1.969 108 A HA 0.026 4.347 4.320 0.001 0.000 0.218 108 A C 2.246 179.850 177.584 0.033 0.000 1.169 108 A CA 1.024 52.936 52.037 -0.210 0.000 0.635 108 A CB -0.727 17.995 19.000 -0.464 0.000 0.810 108 A HN 0.520 nan 8.150 nan 0.000 0.445 109 I N -0.310 120.369 120.570 0.182 0.000 2.252 109 I HA -0.258 3.912 4.170 0.001 0.000 0.245 109 I C 2.924 179.095 176.117 0.089 0.000 1.102 109 I CA 0.970 62.365 61.300 0.159 0.000 1.385 109 I CB -0.261 37.624 38.000 -0.192 0.000 1.064 109 I HN 0.351 nan 8.210 nan 0.000 0.414 110 A N 0.141 123.002 122.820 0.068 0.000 1.972 110 A HA -0.131 4.190 4.320 0.001 0.000 0.219 110 A C 2.380 180.000 177.584 0.060 0.000 1.169 110 A CA 1.700 53.782 52.037 0.075 0.000 0.635 110 A CB -0.690 18.355 19.000 0.075 0.000 0.810 110 A HN 0.265 nan 8.150 nan 0.000 0.446 111 V N -0.859 119.078 119.914 0.038 0.000 2.500 111 V HA -0.022 4.099 4.120 0.001 0.000 0.243 111 V C 2.070 178.186 176.094 0.037 0.000 1.039 111 V CA 1.553 63.865 62.300 0.021 0.000 1.053 111 V CB -0.324 31.483 31.823 -0.026 0.000 0.695 111 V HN 0.530 nan 8.190 nan 0.000 0.463 112 L N -0.575 120.688 121.223 0.067 0.000 2.664 112 L HA 0.571 4.911 4.340 0.001 0.000 0.233 112 L C 0.968 177.968 176.870 0.215 0.000 1.113 112 L CA 0.564 55.479 54.840 0.125 0.000 0.896 112 L CB 0.155 42.294 42.059 0.133 0.000 1.163 112 L HN 0.496 nan 8.230 nan 0.000 0.497 113 G N 1.207 110.125 108.800 0.197 0.000 2.661 113 G HA2 -0.210 3.750 3.960 0.001 0.000 0.685 113 G HA3 -0.210 3.750 3.960 0.001 0.000 0.685 113 G C -0.715 174.256 174.900 0.117 0.000 1.298 113 G CA -0.774 44.409 45.100 0.139 0.000 0.855 113 G HN 0.175 nan 8.290 nan 0.000 0.560 114 R N 1.149 121.639 120.500 -0.017 0.000 2.265 114 R HA 0.547 4.887 4.340 0.001 0.000 0.314 114 R C -1.565 174.530 176.300 -0.342 0.000 1.053 114 R CA -1.136 54.842 56.100 -0.204 0.000 0.931 114 R CB 0.705 30.960 30.300 -0.075 0.000 1.024 114 R HN 0.503 nan 8.270 nan 0.000 0.457 115 P HA 0.180 nan 4.420 nan 0.000 0.282 115 P C -0.506 176.516 177.300 -0.464 0.000 1.287 115 P CA -0.497 62.148 63.100 -0.759 0.000 0.792 115 P CB 0.954 31.682 31.700 -1.620 0.000 1.163 116 K N -0.970 119.232 120.400 -0.330 0.000 2.211 116 K HA 0.336 4.657 4.320 0.001 0.000 0.201 116 K C 0.787 177.253 176.600 -0.223 0.000 1.052 116 K CA 0.652 56.812 56.287 -0.211 0.000 0.973 116 K CB 0.029 32.453 32.500 -0.127 0.000 0.766 116 K HN 0.617 nan 8.250 nan 0.000 0.466 117 A N 0.615 123.274 122.820 -0.269 0.000 2.612 117 A HA 0.693 5.013 4.320 0.001 0.000 0.293 117 A C -1.410 176.033 177.584 -0.236 0.000 1.075 117 A CA -0.694 51.216 52.037 -0.213 0.000 0.680 117 A CB 1.233 20.168 19.000 -0.108 0.000 1.279 117 A HN 0.059 nan 8.150 nan 0.000 0.411 118 I N 1.244 121.714 120.570 -0.166 0.000 2.498 118 I HA 0.405 4.575 4.170 0.001 0.000 0.290 118 I C -0.241 175.916 176.117 0.067 0.000 1.032 118 I CA -0.715 60.534 61.300 -0.085 0.000 1.073 118 I CB 2.105 39.926 38.000 -0.297 0.000 1.251 118 I HN 0.532 nan 8.210 nan 0.000 0.426 119 K N 5.044 125.493 120.400 0.082 0.000 2.185 119 K HA 0.649 4.969 4.320 0.001 0.000 0.269 119 K C -0.724 175.899 176.600 0.040 0.000 0.987 119 K CA -0.107 56.216 56.287 0.061 0.000 0.865 119 K CB 1.734 34.255 32.500 0.036 0.000 1.090 119 K HN 0.849 nan 8.250 nan 0.000 0.450 120 T N -0.463 114.098 114.554 0.011 0.000 2.804 120 T HA 0.408 4.758 4.350 0.001 0.000 0.290 120 T C -0.353 174.334 174.700 -0.022 0.000 1.099 120 T CA -0.844 61.165 62.100 -0.151 0.000 1.011 120 T CB 1.168 69.687 68.868 -0.581 0.000 1.291 120 T HN 0.549 nan 8.240 nan 0.000 0.523 121 D N -0.286 120.140 120.400 0.045 0.000 2.478 121 D HA 0.265 4.905 4.640 0.001 0.000 0.269 121 D C 0.141 176.571 176.300 0.217 0.000 1.232 121 D CA -0.886 53.194 54.000 0.134 0.000 1.059 121 D CB -0.067 40.829 40.800 0.160 0.000 1.104 121 D HN 0.573 nan 8.370 nan 0.000 0.566 122 N N -1.557 117.249 118.700 0.176 0.000 2.362 122 N HA 0.245 4.985 4.740 0.001 0.000 0.204 122 N C 0.382 176.004 175.510 0.187 0.000 1.166 122 N CA -0.105 53.049 53.050 0.173 0.000 0.831 122 N CB 0.341 38.885 38.487 0.095 0.000 1.008 122 N HN 0.543 nan 8.380 nan 0.000 0.472 123 G N 0.206 109.158 108.800 0.253 0.000 2.368 123 G HA2 -0.083 3.878 3.960 0.001 0.000 0.233 123 G HA3 -0.083 3.878 3.960 0.001 0.000 0.233 123 G C 1.058 175.972 174.900 0.022 0.000 1.267 123 G CA -0.012 45.147 45.100 0.099 0.000 0.873 123 G HN 0.328 nan 8.290 nan 0.000 0.539 124 S N -0.052 115.598 115.700 -0.084 0.000 2.474 124 S HA -0.198 4.272 4.470 0.001 0.000 0.235 124 S C 2.187 176.696 174.600 -0.152 0.000 0.997 124 S CA 1.179 59.332 58.200 -0.078 0.000 0.949 124 S CB -0.769 62.377 63.200 -0.090 0.000 0.766 124 S HN 1.143 nan 8.310 nan 0.000 0.517 125 C N -1.026 118.058 119.300 -0.360 0.000 2.522 125 C HA 0.419 4.879 4.460 0.001 0.000 0.271 125 C C 1.673 176.490 174.990 -0.287 0.000 1.425 125 C CA -0.620 58.138 59.018 -0.433 0.000 1.751 125 C CB -2.033 25.264 27.740 -0.739 0.000 1.775 125 C HN 0.426 nan 8.230 nan 0.000 0.557 126 F N 2.180 122.145 119.950 0.024 0.000 2.678 126 F HA 0.159 4.686 4.527 0.001 0.000 0.291 126 F C 2.477 178.416 175.800 0.231 0.000 1.123 126 F CA 1.233 59.326 58.000 0.154 0.000 1.395 126 F CB -0.656 38.494 39.000 0.250 0.000 1.121 126 F HN 0.348 nan 8.300 nan 0.000 0.592 127 T N -2.900 111.851 114.554 0.327 0.000 3.054 127 T HA 0.156 4.507 4.350 0.001 0.000 0.255 127 T C 0.923 175.719 174.700 0.159 0.000 1.035 127 T CA 0.188 62.446 62.100 0.263 0.000 0.941 127 T CB -0.691 68.296 68.868 0.197 0.000 1.026 127 T HN 0.072 nan 8.240 nan 0.000 0.533 128 S N 1.170 116.932 115.700 0.103 0.000 2.587 128 S HA 0.214 4.685 4.470 0.001 0.000 0.260 128 S C 1.314 175.970 174.600 0.094 0.000 1.353 128 S CA -0.652 57.586 58.200 0.062 0.000 0.995 128 S CB 1.261 64.467 63.200 0.010 0.000 0.912 128 S HN 0.380 nan 8.310 nan 0.000 0.568 129 K N 0.466 120.910 120.400 0.073 0.000 2.057 129 K HA -0.145 4.175 4.320 0.001 0.000 0.207 129 K C 2.340 179.001 176.600 0.102 0.000 1.049 129 K CA 1.641 57.977 56.287 0.081 0.000 0.931 129 K CB -0.710 31.824 32.500 0.057 0.000 0.714 129 K HN 0.642 nan 8.250 nan 0.000 0.440 130 S N -0.137 115.614 115.700 0.086 0.000 2.353 130 S HA -0.138 4.333 4.470 0.001 0.000 0.222 130 S C 1.856 176.560 174.600 0.173 0.000 1.035 130 S CA 2.170 60.434 58.200 0.107 0.000 1.025 130 S CB -0.509 62.721 63.200 0.050 0.000 0.902 130 S HN 0.495 nan 8.310 nan 0.000 0.440 131 T N 2.529 117.178 114.554 0.157 0.000 2.821 131 T HA 0.033 4.384 4.350 0.001 0.000 0.267 131 T C 2.019 176.901 174.700 0.303 0.000 1.046 131 T CA 0.817 63.065 62.100 0.246 0.000 1.139 131 T CB -0.182 68.816 68.868 0.217 0.000 0.871 131 T HN 0.323 nan 8.240 nan 0.000 0.454 132 R N 1.009 121.648 120.500 0.232 0.000 2.092 132 R HA -0.037 4.303 4.340 0.001 0.000 0.231 132 R C 2.415 178.834 176.300 0.199 0.000 1.119 132 R CA 1.186 57.414 56.100 0.214 0.000 0.970 132 R CB -0.379 30.030 30.300 0.182 0.000 0.864 132 R HN 0.401 nan 8.270 nan 0.000 0.440 133 E N 0.101 120.418 120.200 0.195 0.000 2.107 133 E HA -0.182 4.168 4.350 0.001 0.000 0.191 133 E C 1.716 178.446 176.600 0.217 0.000 0.982 133 E CA 1.002 57.500 56.400 0.164 0.000 0.809 133 E CB -0.341 29.442 29.700 0.138 0.000 0.756 133 E HN 0.339 nan 8.360 nan 0.000 0.459 134 W N 0.467 121.847 121.300 0.132 0.000 2.358 134 W HA -0.077 4.583 4.660 0.000 0.000 0.303 134 W C 1.703 178.370 176.519 0.246 0.000 1.208 134 W CA 1.628 59.095 57.345 0.204 0.000 1.274 134 W CB -0.147 29.460 29.460 0.246 0.000 1.138 134 W HN 0.106 nan 8.180 nan 0.000 0.515 135 L N 0.095 121.600 121.223 0.470 0.000 2.093 135 L HA -0.138 4.202 4.340 0.001 0.000 0.208 135 L C 2.676 179.601 176.870 0.091 0.000 1.085 135 L CA 1.225 56.206 54.840 0.236 0.000 0.755 135 L CB -1.248 40.870 42.059 0.098 0.000 0.904 135 L HN 0.053 nan 8.230 nan 0.000 0.435 136 A N 0.062 122.931 122.820 0.082 0.000 1.930 136 A HA -0.229 4.091 4.320 0.001 0.000 0.217 136 A C 2.440 180.001 177.584 -0.039 0.000 1.175 136 A CA 1.558 53.609 52.037 0.023 0.000 0.627 136 A CB -0.556 18.464 19.000 0.033 0.000 0.815 136 A HN 0.347 nan 8.150 nan 0.000 0.443 137 R N -1.671 118.775 120.500 -0.090 0.000 2.096 137 R HA -0.188 4.152 4.340 0.001 0.000 0.235 137 R C 1.635 177.733 176.300 -0.338 0.000 1.127 137 R CA 1.775 57.736 56.100 -0.232 0.000 0.968 137 R CB -0.301 29.800 30.300 -0.331 0.000 0.861 137 R HN 0.669 nan 8.270 nan 0.000 0.440 138 W N -0.221 120.875 121.300 -0.339 0.000 2.905 138 W HA 0.244 4.904 4.660 0.000 0.000 0.251 138 W C 1.063 177.452 176.519 -0.218 0.000 1.305 138 W CA 0.850 58.002 57.345 -0.322 0.000 1.465 138 W CB 0.354 29.556 29.460 -0.430 0.000 1.122 138 W HN 0.414 nan 8.180 nan 0.000 0.659 139 G N 1.174 109.980 108.800 0.010 0.000 2.182 139 G HA2 -0.308 3.652 3.960 0.001 0.000 0.248 139 G HA3 -0.308 3.652 3.960 0.001 0.000 0.248 139 G C -0.235 174.645 174.900 -0.034 0.000 1.042 139 G CA -0.309 44.779 45.100 -0.019 0.000 0.775 139 G HN 0.198 nan 8.290 nan 0.000 0.501 140 I N 0.934 121.475 120.570 -0.049 0.000 2.377 140 I HA 0.603 4.774 4.170 0.001 0.000 0.293 140 I C 0.873 176.930 176.117 -0.100 0.000 0.987 140 I CA -0.643 60.575 61.300 -0.135 0.000 1.185 140 I CB 1.782 39.630 38.000 -0.252 0.000 1.341 140 I HN 0.302 nan 8.210 nan 0.000 0.455 141 A N 6.268 129.031 122.820 -0.094 0.000 2.388 141 A HA 0.283 4.603 4.320 0.001 0.000 0.257 141 A C -0.573 177.010 177.584 -0.002 0.000 1.095 141 A CA -0.005 52.009 52.037 -0.037 0.000 0.791 141 A CB 0.137 19.109 19.000 -0.047 0.000 1.029 141 A HN 0.863 nan 8.150 nan 0.000 0.489 142 H N 0.673 119.693 119.070 -0.084 0.000 2.589 142 H HA 0.604 5.160 4.556 0.001 0.000 0.351 142 H C -1.095 174.210 175.328 -0.037 0.000 1.074 142 H CA -0.142 55.861 56.048 -0.075 0.000 1.203 142 H CB 1.672 31.415 29.762 -0.033 0.000 1.558 142 H HN 0.722 nan 8.280 nan 0.000 0.522 143 T N 2.038 116.442 114.554 -0.251 0.000 2.912 143 T HA 0.139 4.490 4.350 0.001 0.000 0.299 143 T C 0.534 175.036 174.700 -0.329 0.000 1.052 143 T CA -0.289 61.642 62.100 -0.282 0.000 0.996 143 T CB 1.265 70.066 68.868 -0.112 0.000 1.070 143 T HN 0.739 nan 8.240 nan 0.000 0.465 144 T N 0.698 115.091 114.554 -0.268 0.000 3.176 144 T HA 0.556 4.907 4.350 0.001 0.000 0.263 144 T C 1.331 175.991 174.700 -0.067 0.000 1.021 144 T CA 0.469 62.483 62.100 -0.144 0.000 0.905 144 T CB -0.555 68.253 68.868 -0.100 0.000 1.057 144 T HN 1.497 nan 8.240 nan 0.000 0.558 145 G N 2.229 110.988 108.800 -0.067 0.000 2.578 145 G HA2 -0.218 3.742 3.960 0.001 0.000 0.275 145 G HA3 -0.218 3.742 3.960 0.001 0.000 0.275 145 G C -0.290 174.595 174.900 -0.026 0.000 1.271 145 G CA -0.201 44.877 45.100 -0.036 0.000 0.941 145 G HN 0.630 nan 8.290 nan 0.000 0.564 146 I N 3.771 124.333 120.570 -0.013 0.000 2.634 146 I HA 0.281 4.452 4.170 0.001 0.000 0.284 146 I C -1.283 174.833 176.117 -0.002 0.000 1.124 146 I CA -1.271 60.025 61.300 -0.007 0.000 1.417 146 I CB 1.137 39.136 38.000 -0.002 0.000 1.396 146 I HN 0.312 nan 8.210 nan 0.000 0.571 147 P HA 0.126 nan 4.420 nan 0.000 0.273 147 P C 0.360 177.665 177.300 0.008 0.000 1.319 147 P CA 0.122 63.224 63.100 0.004 0.000 0.885 147 P CB 0.451 32.153 31.700 0.003 0.000 1.015 148 G N 3.814 112.622 108.800 0.013 0.000 2.204 148 G HA2 -0.276 3.684 3.960 0.001 0.000 0.244 148 G HA3 -0.276 3.684 3.960 0.001 0.000 0.244 148 G C 0.921 175.828 174.900 0.012 0.000 1.062 148 G CA 0.065 45.174 45.100 0.014 0.000 0.798 148 G HN 0.585 nan 8.290 nan 0.000 0.496 149 N N -0.067 118.641 118.700 0.012 0.000 2.348 149 N HA -0.118 4.623 4.740 0.001 0.000 0.185 149 N C 1.730 177.247 175.510 0.013 0.000 1.019 149 N CA 1.570 54.627 53.050 0.010 0.000 0.880 149 N CB -0.091 38.402 38.487 0.010 0.000 0.965 149 N HN 0.802 nan 8.380 nan 0.000 0.437 150 S N -1.109 114.601 115.700 0.016 0.000 2.319 150 S HA -0.257 4.213 4.470 0.001 0.000 0.253 150 S C -0.498 174.116 174.600 0.022 0.000 1.235 150 S CA 1.449 59.660 58.200 0.018 0.000 1.388 150 S CB -0.975 62.234 63.200 0.015 0.000 1.723 150 S HN 0.784 nan 8.310 nan 0.000 0.611 151 Q N -1.283 118.530 119.800 0.022 0.000 3.016 151 Q HA 0.154 4.495 4.340 0.001 0.000 0.192 151 Q C -0.127 175.887 176.000 0.023 0.000 0.783 151 Q CA 1.186 57.005 55.803 0.027 0.000 1.015 151 Q CB -1.275 27.482 28.738 0.030 0.000 0.638 151 Q HN 0.716 nan 8.270 nan 0.000 0.490 152 G N 3.320 112.132 108.800 0.020 0.000 3.562 152 G HA2 0.302 4.262 3.960 0.001 0.000 0.279 152 G HA3 0.302 4.262 3.960 0.001 0.000 0.279 152 G C 0.202 175.116 174.900 0.023 0.000 1.314 152 G CA 0.429 45.539 45.100 0.018 0.000 1.189 152 G HN 0.545 nan 8.290 nan 0.000 0.562 153 Q N -1.251 118.567 119.800 0.029 0.000 2.458 153 Q HA 0.544 4.884 4.340 0.001 0.000 0.332 153 Q C 0.902 176.923 176.000 0.035 0.000 0.825 153 Q CA -0.168 55.656 55.803 0.034 0.000 1.076 153 Q CB 0.751 29.512 28.738 0.038 0.000 1.394 153 Q HN 0.070 nan 8.270 nan 0.000 0.393 154 A N 0.951 123.789 122.820 0.029 0.000 1.969 154 A HA -0.066 4.255 4.320 0.001 0.000 0.218 154 A C 1.974 179.574 177.584 0.026 0.000 1.169 154 A CA 1.044 53.098 52.037 0.027 0.000 0.635 154 A CB -0.294 18.719 19.000 0.022 0.000 0.810 154 A HN 0.582 nan 8.150 nan 0.000 0.445 155 M N -1.282 118.334 119.600 0.026 0.000 2.086 155 M HA -0.129 4.352 4.480 0.001 0.000 0.261 155 M C 2.189 178.503 176.300 0.022 0.000 1.067 155 M CA 1.693 57.007 55.300 0.023 0.000 1.116 155 M CB -0.320 32.295 32.600 0.025 0.000 1.348 155 M HN 0.315 nan 8.290 nan 0.000 0.407 156 V N 0.206 120.136 119.914 0.028 0.000 2.515 156 V HA -0.236 3.884 4.120 0.001 0.000 0.250 156 V C 1.795 177.908 176.094 0.031 0.000 1.058 156 V CA 1.932 64.248 62.300 0.027 0.000 1.064 156 V CB -0.343 31.500 31.823 0.034 0.000 0.675 156 V HN 0.473 nan 8.190 nan 0.000 0.461 157 E N -0.318 119.903 120.200 0.036 0.000 2.072 157 E HA -0.254 4.096 4.350 0.001 0.000 0.191 157 E C 2.383 179.000 176.600 0.029 0.000 0.985 157 E CA 1.423 57.846 56.400 0.039 0.000 0.801 157 E CB -0.175 29.548 29.700 0.038 0.000 0.750 157 E HN 0.524 nan 8.360 nan 0.000 0.452 158 R N 0.488 121.002 120.500 0.023 0.000 2.092 158 R HA -0.083 4.257 4.340 0.001 0.000 0.231 158 R C 2.186 178.495 176.300 0.015 0.000 1.119 158 R CA 1.192 57.303 56.100 0.018 0.000 0.970 158 R CB -0.152 30.157 30.300 0.015 0.000 0.864 158 R HN 0.117 nan 8.270 nan 0.000 0.440 159 A N 0.854 123.682 122.820 0.013 0.000 1.972 159 A HA -0.189 4.131 4.320 0.001 0.000 0.219 159 A C 1.680 179.269 177.584 0.009 0.000 1.169 159 A CA 1.795 53.835 52.037 0.006 0.000 0.635 159 A CB -0.694 18.305 19.000 -0.002 0.000 0.810 159 A HN 0.594 nan 8.150 nan 0.000 0.446 160 N N -1.110 117.601 118.700 0.017 0.000 2.142 160 N HA -0.148 4.592 4.740 0.001 0.000 0.186 160 N C 2.069 177.590 175.510 0.019 0.000 1.023 160 N CA 0.954 54.018 53.050 0.023 0.000 0.852 160 N CB -0.124 38.387 38.487 0.040 0.000 0.998 160 N HN 0.233 nan 8.380 nan 0.000 0.424 161 R N 1.596 122.107 120.500 0.018 0.000 2.073 161 R HA 0.049 4.389 4.340 0.001 0.000 0.229 161 R C 1.979 178.285 176.300 0.011 0.000 1.120 161 R CA 0.885 56.993 56.100 0.014 0.000 0.967 161 R CB -0.733 29.575 30.300 0.014 0.000 0.862 161 R HN 0.289 nan 8.270 nan 0.000 0.436 162 L N 0.654 121.883 121.223 0.011 0.000 2.083 162 L HA -0.212 4.128 4.340 0.001 0.000 0.209 162 L C 2.485 179.362 176.870 0.011 0.000 1.083 162 L CA 0.878 55.724 54.840 0.011 0.000 0.752 162 L CB -0.520 41.546 42.059 0.011 0.000 0.899 162 L HN 0.161 nan 8.230 nan 0.000 0.433 163 L N 0.029 121.257 121.223 0.009 0.000 2.027 163 L HA -0.195 4.146 4.340 0.001 0.000 0.206 163 L C 2.450 179.326 176.870 0.011 0.000 1.074 163 L CA 1.843 56.688 54.840 0.009 0.000 0.745 163 L CB -0.361 41.701 42.059 0.005 0.000 0.898 163 L HN 0.053 nan 8.230 nan 0.000 0.433 164 K N -0.846 119.559 120.400 0.009 0.000 2.217 164 K HA -0.150 4.171 4.320 0.001 0.000 0.202 164 K C 1.732 178.337 176.600 0.008 0.000 1.051 164 K CA 1.192 57.482 56.287 0.005 0.000 0.952 164 K CB -0.135 32.365 32.500 -0.000 0.000 0.736 164 K HN 0.362 nan 8.250 nan 0.000 0.453 165 D N 1.041 121.448 120.400 0.010 0.000 2.117 165 D HA -0.164 4.477 4.640 0.001 0.000 0.198 165 D C 1.817 178.127 176.300 0.017 0.000 0.982 165 D CA 1.170 55.177 54.000 0.012 0.000 0.828 165 D CB 0.174 40.981 40.800 0.010 0.000 0.967 165 D HN -0.125 nan 8.370 nan 0.000 0.464 166 K N 0.331 120.743 120.400 0.020 0.000 2.057 166 K HA -0.045 4.276 4.320 0.001 0.000 0.207 166 K C 2.026 178.646 176.600 0.034 0.000 1.049 166 K CA 1.053 57.356 56.287 0.027 0.000 0.931 166 K CB -0.535 31.981 32.500 0.026 0.000 0.714 166 K HN 0.265 nan 8.250 nan 0.000 0.440 167 I N 0.165 120.753 120.570 0.030 0.000 2.179 167 I HA -0.282 3.888 4.170 0.001 0.000 0.242 167 I C 2.672 178.814 176.117 0.042 0.000 1.088 167 I CA 1.404 62.726 61.300 0.036 0.000 1.357 167 I CB -0.272 37.741 38.000 0.022 0.000 1.051 167 I HN 0.239 nan 8.210 nan 0.000 0.409 168 R N 0.741 121.259 120.500 0.030 0.000 2.073 168 R HA -0.151 4.189 4.340 0.001 0.000 0.234 168 R C 2.274 178.595 176.300 0.035 0.000 1.134 168 R CA 1.616 57.735 56.100 0.032 0.000 0.952 168 R CB -0.227 30.085 30.300 0.019 0.000 0.850 168 R HN 0.151 nan 8.270 nan 0.000 0.433 169 V N 1.407 121.339 119.914 0.029 0.000 2.343 169 V HA -0.234 3.886 4.120 0.001 0.000 0.247 169 V C 2.332 178.444 176.094 0.030 0.000 1.051 169 V CA 1.652 63.967 62.300 0.025 0.000 1.036 169 V CB -0.296 31.541 31.823 0.024 0.000 0.654 169 V HN 0.341 nan 8.190 nan 0.000 0.451 170 L N -0.268 120.981 121.223 0.044 0.000 2.109 170 L HA -0.047 4.294 4.340 0.001 0.000 0.207 170 L C 2.707 179.616 176.870 0.065 0.000 1.086 170 L CA 1.321 56.193 54.840 0.053 0.000 0.760 170 L CB -0.791 41.309 42.059 0.069 0.000 0.910 170 L HN 0.330 nan 8.230 nan 0.000 0.437 171 A N 0.108 122.988 122.820 0.100 0.000 1.877 171 A HA -0.212 4.108 4.320 0.001 0.000 0.216 171 A C 2.177 179.814 177.584 0.088 0.000 1.186 171 A CA 1.607 53.757 52.037 0.188 0.000 0.620 171 A CB -0.425 18.687 19.000 0.186 0.000 0.822 171 A HN 0.414 nan 8.150 nan 0.000 0.443 172 E N -0.768 119.459 120.200 0.045 0.000 2.106 172 E HA -0.104 4.246 4.350 0.001 0.000 0.192 172 E C 2.086 178.651 176.600 -0.058 0.000 0.984 172 E CA 0.673 57.070 56.400 -0.004 0.000 0.806 172 E CB -0.346 29.358 29.700 0.007 0.000 0.750 172 E HN 0.621 nan 8.360 nan 0.000 0.458 173 G N 1.220 109.995 108.800 -0.042 0.000 2.462 173 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 173 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 173 G C 1.036 175.859 174.900 -0.128 0.000 1.121 173 G CA 0.807 45.870 45.100 -0.061 0.000 0.758 173 G HN 0.138 nan 8.290 nan 0.000 0.559 174 D N 0.083 120.360 120.400 -0.205 0.000 2.340 174 D HA 0.197 4.837 4.640 0.001 0.000 0.220 174 D C 1.896 177.762 176.300 -0.723 0.000 1.039 174 D CA 0.831 54.584 54.000 -0.411 0.000 0.866 174 D CB 0.040 40.580 40.800 -0.433 0.000 0.913 174 D HN 0.386 nan 8.370 nan 0.000 0.523 175 G N 0.708 109.208 108.800 -0.501 0.000 2.131 175 G HA2 -0.254 3.707 3.960 0.001 0.000 0.223 175 G HA3 -0.254 3.707 3.960 0.001 0.000 0.223 175 G C -0.156 174.540 174.900 -0.340 0.000 0.990 175 G CA -0.560 44.307 45.100 -0.388 0.000 0.671 175 G HN 0.174 nan 8.290 nan 0.000 0.521 176 F N 0.883 120.831 119.950 -0.003 0.000 2.303 176 F HA 0.600 5.127 4.527 0.001 0.000 0.368 176 F C 1.373 177.169 175.800 -0.007 0.000 1.105 176 F CA -1.492 56.504 58.000 -0.006 0.000 1.153 176 F CB 1.208 40.204 39.000 -0.006 0.000 1.362 176 F HN -0.060 nan 8.300 nan 0.000 0.511 177 M N 1.278 120.964 119.600 0.144 0.000 2.541 177 M HA 0.085 4.565 4.480 0.001 0.000 0.252 177 M C 0.999 177.340 176.300 0.068 0.000 1.125 177 M CA 0.793 56.140 55.300 0.078 0.000 1.091 177 M CB -0.460 32.165 32.600 0.042 0.000 1.420 177 M HN 0.319 nan 8.290 nan 0.000 0.486 178 K N 0.080 120.527 120.400 0.078 0.000 3.690 178 K HA 0.358 4.679 4.320 0.001 0.000 0.291 178 K C 0.413 177.026 176.600 0.022 0.000 0.984 178 K CA -0.708 55.600 56.287 0.036 0.000 1.581 178 K CB 0.143 32.655 32.500 0.020 0.000 3.336 178 K HN -0.036 nan 8.250 nan 0.000 0.998 179 R N 1.308 121.801 120.500 -0.011 0.000 2.537 179 R HA 0.205 4.545 4.340 0.001 0.000 0.280 179 R C -0.129 176.105 176.300 -0.111 0.000 1.058 179 R CA -0.052 56.016 56.100 -0.053 0.000 1.057 179 R CB 0.044 30.306 30.300 -0.064 0.000 0.973 179 R HN 0.302 nan 8.270 nan 0.000 0.438 180 I N 7.028 127.496 120.570 -0.169 0.000 2.441 180 I HA 0.155 4.325 4.170 0.001 0.000 0.287 180 I C -1.826 174.056 176.117 -0.392 0.000 1.049 180 I CA -2.155 58.911 61.300 -0.390 0.000 1.381 180 I CB 1.240 39.079 38.000 -0.269 0.000 1.409 180 I HN 0.446 nan 8.210 nan 0.000 0.523 181 P HA -0.006 nan 4.420 nan 0.000 0.265 181 P C 0.642 177.804 177.300 -0.230 0.000 1.187 181 P CA 0.168 63.072 63.100 -0.325 0.000 0.766 181 P CB 0.428 31.927 31.700 -0.336 0.000 0.820 182 T N 0.632 115.102 114.554 -0.141 0.000 2.778 182 T HA -0.164 4.187 4.350 0.001 0.000 0.269 182 T C 1.621 176.267 174.700 -0.090 0.000 1.050 182 T CA 2.161 64.200 62.100 -0.103 0.000 1.137 182 T CB -0.571 68.255 68.868 -0.069 0.000 0.860 182 T HN 0.587 nan 8.240 nan 0.000 0.468 183 S N 0.462 116.111 115.700 -0.085 0.000 2.561 183 S HA 0.099 4.569 4.470 0.001 0.000 0.225 183 S C 1.633 176.199 174.600 -0.057 0.000 0.977 183 S CA 0.178 58.344 58.200 -0.058 0.000 0.926 183 S CB -0.041 63.136 63.200 -0.039 0.000 0.769 183 S HN 0.250 nan 8.310 nan 0.000 0.533 184 K N 1.112 121.455 120.400 -0.096 0.000 2.367 184 K HA 0.257 4.577 4.320 0.001 0.000 0.194 184 K C 1.848 178.410 176.600 -0.063 0.000 1.027 184 K CA 0.176 56.422 56.287 -0.069 0.000 1.075 184 K CB -0.129 32.291 32.500 -0.133 0.000 0.845 184 K HN 0.533 nan 8.250 nan 0.000 0.529 185 Q N 0.159 119.908 119.800 -0.084 0.000 2.020 185 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 185 Q C 2.131 178.112 176.000 -0.032 0.000 0.982 185 Q CA 1.776 57.540 55.803 -0.065 0.000 0.838 185 Q CB -0.339 28.355 28.738 -0.072 0.000 0.899 185 Q HN 0.385 nan 8.270 nan 0.000 0.423 186 G N 0.941 109.723 108.800 -0.031 0.000 2.446 186 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 186 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 186 G C 1.129 176.026 174.900 -0.005 0.000 1.168 186 G CA 0.879 45.967 45.100 -0.020 0.000 0.771 186 G HN 0.312 nan 8.290 nan 0.000 0.551 187 E N -0.443 119.757 120.200 0.000 0.000 2.107 187 E HA 0.041 4.391 4.350 0.001 0.000 0.191 187 E C 2.444 179.061 176.600 0.028 0.000 0.982 187 E CA 0.222 56.629 56.400 0.011 0.000 0.809 187 E CB -0.100 29.608 29.700 0.014 0.000 0.756 187 E HN 0.387 nan 8.360 nan 0.000 0.459 188 L N 0.768 122.013 121.223 0.036 0.000 2.093 188 L HA -0.154 4.187 4.340 0.001 0.000 0.208 188 L C 2.284 179.181 176.870 0.046 0.000 1.085 188 L CA 0.511 55.385 54.840 0.056 0.000 0.755 188 L CB -0.008 42.094 42.059 0.071 0.000 0.904 188 L HN 0.170 nan 8.230 nan 0.000 0.435 189 L N -0.235 121.003 121.223 0.025 0.000 2.056 189 L HA -0.115 4.225 4.340 0.001 0.000 0.207 189 L C 2.550 179.443 176.870 0.038 0.000 1.078 189 L CA 2.033 56.887 54.840 0.023 0.000 0.749 189 L CB -0.810 41.251 42.059 0.003 0.000 0.901 189 L HN 0.219 nan 8.230 nan 0.000 0.433 190 A N -0.765 122.077 122.820 0.036 0.000 1.933 190 A HA -0.260 4.060 4.320 0.001 0.000 0.218 190 A C 2.461 180.102 177.584 0.094 0.000 1.175 190 A CA 1.957 54.023 52.037 0.050 0.000 0.628 190 A CB -0.591 18.425 19.000 0.027 0.000 0.814 190 A HN 0.505 nan 8.150 nan 0.000 0.444 191 K N -0.444 120.012 120.400 0.093 0.000 2.103 191 K HA 0.007 4.327 4.320 0.001 0.000 0.204 191 K C 2.131 178.839 176.600 0.180 0.000 1.052 191 K CA 0.993 57.371 56.287 0.152 0.000 0.945 191 K CB -0.273 32.291 32.500 0.107 0.000 0.722 191 K HN 0.364 nan 8.250 nan 0.000 0.443 192 A N 1.317 124.200 122.820 0.107 0.000 1.930 192 A HA -0.173 4.147 4.320 0.001 0.000 0.217 192 A C 2.092 179.709 177.584 0.056 0.000 1.175 192 A CA 1.532 53.613 52.037 0.074 0.000 0.627 192 A CB -0.447 18.582 19.000 0.047 0.000 0.815 192 A HN 0.480 nan 8.150 nan 0.000 0.443 193 M N -1.753 117.886 119.600 0.066 0.000 2.099 193 M HA -0.120 4.361 4.480 0.001 0.000 0.262 193 M C 2.153 178.481 176.300 0.046 0.000 1.067 193 M CA 2.172 57.494 55.300 0.037 0.000 1.124 193 M CB -0.333 32.294 32.600 0.045 0.000 1.353 193 M HN 0.557 nan 8.290 nan 0.000 0.410 194 Y N 0.980 121.302 120.300 0.037 0.000 2.097 194 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 194 Y C 2.153 178.078 175.900 0.042 0.000 1.152 194 Y CA 2.042 60.215 58.100 0.122 0.000 1.136 194 Y CB -0.949 37.566 38.460 0.093 0.000 0.975 194 Y HN 0.292 nan 8.280 nan 0.000 0.498 195 A N 0.587 123.266 122.820 -0.234 0.000 1.978 195 A HA -0.131 4.189 4.320 0.001 0.000 0.220 195 A C 2.287 179.738 177.584 -0.222 0.000 1.170 195 A CA 1.874 53.714 52.037 -0.328 0.000 0.636 195 A CB -1.060 17.913 19.000 -0.044 0.000 0.810 195 A HN 0.596 nan 8.150 nan 0.000 0.448 196 L N -1.009 120.118 121.223 -0.160 0.000 2.341 196 L HA -0.006 4.334 4.340 0.001 0.000 0.214 196 L C 1.789 178.493 176.870 -0.278 0.000 1.115 196 L CA 0.571 55.347 54.840 -0.107 0.000 0.820 196 L CB -0.309 41.712 42.059 -0.064 0.000 0.944 196 L HN 0.358 nan 8.230 nan 0.000 0.452 197 N N -2.047 116.349 118.700 -0.507 0.000 2.454 197 N HA 0.047 4.788 4.740 0.001 0.000 0.177 197 N C 0.347 175.107 175.510 -1.250 0.000 1.049 197 N CA 0.489 53.078 53.050 -0.769 0.000 0.887 197 N CB 0.498 38.441 38.487 -0.907 0.000 1.095 197 N HN 0.230 nan 8.380 nan 0.000 0.446 198 H N -0.293 118.240 119.070 -0.894 0.000 2.466 198 H HA 0.316 4.872 4.556 0.001 0.000 0.338 198 H C -0.443 174.270 175.328 -1.025 0.000 1.091 198 H CA -0.286 55.255 56.048 -0.845 0.000 1.207 198 H CB 0.883 30.417 29.762 -0.380 0.000 1.466 198 H HN -0.114 nan 8.280 nan 0.000 0.493 199 F N 0.000 119.967 119.950 0.028 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 58.002 58.000 0.003 0.000 1.383 199 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574