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 1v3u_1_B DATA FIRST_RESID -3 DATA SEQUENCE PEFXMVKAKS WTLKKHFQGK PTQSDFELKT VELPPLKNGE VLLEALFLSV DATA SEQUENCE DPYMRIASKR LKEGAVMMGQ QVARVVESKN SAFPAGSIVL AQSGWTTHFI DATA SEQUENCE SDGKGLEKLL TEWPDKLPLS LALGTIGMPG LTAYFGLLEV CGVKGGETVL DATA SEQUENCE VSAAAGAVGS VVGQIAKLKG CKVVGAAGSD EKIAYLKQIG FDAAFNYKTV DATA SEQUENCE NSLEEALKKA SPDGYDCYFD NVGGEFLNTV LSQMKDFGKI AICGAISVYN DATA SEQUENCE RMDQLPPGPS PESIIYKQLR IEGFIVYRWQ GDVREKALRD LMKWVLEGKI DATA SEQUENCE QYHEHVTKGF ENMPAAFIEM LNGANLGKAV VTA 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.186 177.300 -0.189 0.000 1.155 -3 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 -3 P CB 0.000 31.631 31.700 -0.116 0.000 0.726 -2 E N 2.680 122.743 120.200 -0.229 0.000 2.152 -2 E HA 0.502 4.852 4.350 -0.000 0.000 0.285 -2 E C -0.959 175.484 176.600 -0.262 0.000 1.043 -2 E CA -0.483 55.825 56.400 -0.153 0.000 0.839 -2 E CB 0.867 30.507 29.700 -0.099 0.000 1.069 -2 E HN 0.126 nan 8.360 nan 0.000 0.399 2 V N 2.382 122.250 119.914 -0.076 0.000 2.427 2 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 2 V C 0.093 176.078 176.094 -0.181 0.000 1.034 2 V CA -0.706 61.485 62.300 -0.183 0.000 0.893 2 V CB 1.852 33.525 31.823 -0.251 0.000 0.982 2 V HN 0.644 nan 8.190 nan 0.000 0.452 3 K N 3.552 123.823 120.400 -0.214 0.000 2.240 3 K HA 0.736 5.055 4.320 -0.000 0.000 0.271 3 K C -0.319 176.188 176.600 -0.155 0.000 1.018 3 K CA -0.294 55.908 56.287 -0.141 0.000 0.874 3 K CB 1.892 34.336 32.500 -0.093 0.000 1.098 3 K HN 0.791 nan 8.250 nan 0.000 0.458 4 A N 3.877 126.652 122.820 -0.076 0.000 2.292 4 A HA 0.352 4.672 4.320 -0.000 0.000 0.319 4 A C -0.624 176.938 177.584 -0.038 0.000 1.206 4 A CA -0.682 51.353 52.037 -0.003 0.000 0.835 4 A CB 0.474 19.500 19.000 0.044 0.000 1.164 4 A HN 0.655 nan 8.150 nan 0.000 0.505 5 K N 1.527 121.868 120.400 -0.098 0.000 2.182 5 K HA 0.640 4.960 4.320 -0.000 0.000 0.262 5 K C -0.857 175.682 176.600 -0.102 0.000 0.957 5 K CA -0.294 55.924 56.287 -0.116 0.000 0.842 5 K CB 1.811 34.237 32.500 -0.123 0.000 1.099 5 K HN 0.619 nan 8.250 nan 0.000 0.438 6 S N 1.281 117.007 115.700 0.043 0.000 2.541 6 S HA 0.351 4.821 4.470 -0.000 0.000 0.280 6 S C -1.429 173.282 174.600 0.184 0.000 1.112 6 S CA -0.902 57.426 58.200 0.214 0.000 0.925 6 S CB 0.869 64.145 63.200 0.128 0.000 1.067 6 S HN 0.462 nan 8.310 nan 0.000 0.479 7 W N 2.696 124.242 121.300 0.410 0.000 2.332 7 W HA 0.432 5.091 4.660 -0.000 0.000 0.306 7 W C 0.802 177.372 176.519 0.084 0.000 1.149 7 W CA -0.384 57.111 57.345 0.251 0.000 1.271 7 W CB 1.153 30.815 29.460 0.338 0.000 1.243 7 W HN 0.662 nan 8.180 nan 0.000 0.459 8 T N 1.167 115.905 114.554 0.307 0.000 2.925 8 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 8 T C -0.856 173.835 174.700 -0.014 0.000 1.021 8 T CA -1.046 61.096 62.100 0.071 0.000 1.042 8 T CB 1.538 70.417 68.868 0.019 0.000 1.037 8 T HN 0.244 nan 8.240 nan 0.000 0.481 9 L N 2.677 123.756 121.223 -0.240 0.000 2.385 9 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 9 L C 1.540 178.186 176.870 -0.373 0.000 1.125 9 L CA 0.085 54.642 54.840 -0.471 0.000 0.890 9 L CB -0.067 41.598 42.059 -0.657 0.000 1.251 9 L HN 0.932 nan 8.230 nan 0.000 0.445 10 K N 2.848 123.087 120.400 -0.269 0.000 2.057 10 K HA -0.021 4.298 4.320 -0.000 0.000 0.207 10 K C -0.104 176.356 176.600 -0.234 0.000 1.049 10 K CA 1.211 57.395 56.287 -0.171 0.000 0.931 10 K CB 0.329 32.794 32.500 -0.058 0.000 0.714 10 K HN 0.409 nan 8.250 nan 0.000 0.440 11 K N 0.340 120.542 120.400 -0.331 0.000 2.523 11 K HA 0.200 4.519 4.320 -0.000 0.000 0.257 11 K C -1.277 175.041 176.600 -0.471 0.000 0.932 11 K CA -0.683 55.422 56.287 -0.304 0.000 0.812 11 K CB 1.406 33.819 32.500 -0.144 0.000 1.326 11 K HN 0.139 nan 8.250 nan 0.000 0.433 12 H N 1.474 120.344 119.070 -0.333 0.000 2.972 12 H HA 0.040 4.595 4.556 -0.000 0.000 0.343 12 H C 0.102 175.249 175.328 -0.303 0.000 1.054 12 H CA 0.733 56.529 56.048 -0.420 0.000 1.412 12 H CB 0.214 29.830 29.762 -0.243 0.000 1.385 12 H HN 0.233 nan 8.280 nan 0.000 0.600 13 F N 1.762 121.723 119.950 0.019 0.000 2.578 13 F HA 0.011 4.537 4.527 -0.000 0.000 0.376 13 F C 1.113 176.929 175.800 0.027 0.000 1.085 13 F CA 0.073 58.076 58.000 0.004 0.000 1.260 13 F CB 0.288 39.305 39.000 0.028 0.000 1.095 13 F HN 0.255 nan 8.300 nan 0.000 0.573 14 Q N 3.101 123.028 119.800 0.212 0.000 2.456 14 Q HA 0.462 4.802 4.340 -0.000 0.000 0.252 14 Q C 0.727 176.791 176.000 0.106 0.000 1.042 14 Q CA 0.081 55.957 55.803 0.121 0.000 0.766 14 Q CB 1.378 30.164 28.738 0.079 0.000 1.196 14 Q HN 0.949 nan 8.270 nan 0.000 0.504 15 G N 3.021 111.878 108.800 0.095 0.000 2.512 15 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 15 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 15 G C -0.268 174.660 174.900 0.046 0.000 1.199 15 G CA -0.263 44.874 45.100 0.061 0.000 0.941 15 G HN 0.531 nan 8.290 nan 0.000 0.569 16 K N 1.799 122.204 120.400 0.008 0.000 2.412 16 K HA 0.398 4.717 4.320 -0.000 0.000 0.281 16 K C -2.113 174.457 176.600 -0.048 0.000 1.027 16 K CA -0.966 55.293 56.287 -0.046 0.000 0.989 16 K CB 0.374 32.845 32.500 -0.049 0.000 0.935 16 K HN 0.197 nan 8.250 nan 0.000 0.475 17 P HA -0.010 nan 4.420 nan 0.000 0.268 17 P C -0.936 176.394 177.300 0.050 0.000 1.205 17 P CA -0.000 63.003 63.100 -0.161 0.000 0.771 17 P CB 0.912 32.297 31.700 -0.525 0.000 0.858 18 T N -1.309 113.362 114.554 0.194 0.000 2.887 18 T HA 0.272 4.622 4.350 -0.000 0.000 0.292 18 T C 0.915 175.805 174.700 0.317 0.000 1.087 18 T CA -0.510 61.698 62.100 0.180 0.000 1.009 18 T CB 1.523 70.464 68.868 0.122 0.000 1.203 18 T HN 0.141 nan 8.240 nan 0.000 0.518 19 Q N 1.319 121.246 119.800 0.212 0.000 2.135 19 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 19 Q C 2.227 178.413 176.000 0.309 0.000 0.981 19 Q CA 2.645 58.584 55.803 0.227 0.000 0.856 19 Q CB -0.877 27.916 28.738 0.091 0.000 0.902 19 Q HN 0.876 nan 8.270 nan 0.000 0.425 20 S N -0.698 115.130 115.700 0.212 0.000 2.500 20 S HA -0.118 4.352 4.470 -0.000 0.000 0.239 20 S C 0.989 175.674 174.600 0.142 0.000 0.989 20 S CA 1.105 59.405 58.200 0.167 0.000 0.951 20 S CB -0.218 63.047 63.200 0.108 0.000 0.759 20 S HN 0.373 nan 8.310 nan 0.000 0.523 21 D N 0.482 120.970 120.400 0.147 0.000 2.363 21 D HA 0.220 4.859 4.640 -0.000 0.000 0.220 21 D C -0.266 175.845 176.300 -0.314 0.000 0.994 21 D CA 0.389 54.332 54.000 -0.095 0.000 0.890 21 D CB -0.070 40.676 40.800 -0.090 0.000 0.906 21 D HN 0.461 nan 8.370 nan 0.000 0.530 22 F N 0.356 120.369 119.950 0.104 0.000 2.507 22 F HA 0.405 4.932 4.527 -0.001 0.000 0.327 22 F C 0.521 176.493 175.800 0.287 0.000 1.068 22 F CA -1.014 57.076 58.000 0.150 0.000 0.965 22 F CB 1.928 40.965 39.000 0.061 0.000 1.192 22 F HN -0.398 nan 8.300 nan 0.000 0.476 23 E N 2.269 122.788 120.200 0.531 0.000 2.274 23 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 23 E C -1.853 174.886 176.600 0.231 0.000 0.891 23 E CA -0.948 55.662 56.400 0.351 0.000 0.784 23 E CB 1.943 31.732 29.700 0.148 0.000 1.225 23 E HN 0.600 nan 8.360 nan 0.000 0.412 24 L N 4.365 125.547 121.223 -0.069 0.000 2.367 24 L HA 0.362 4.701 4.340 -0.000 0.000 0.275 24 L C -1.010 175.745 176.870 -0.192 0.000 1.129 24 L CA 0.280 54.826 54.840 -0.491 0.000 0.839 24 L CB 0.385 41.912 42.059 -0.886 0.000 1.133 24 L HN 0.364 nan 8.230 nan 0.000 0.453 25 K N 3.492 123.808 120.400 -0.140 0.000 2.316 25 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 25 K C -1.000 175.560 176.600 -0.066 0.000 0.934 25 K CA -0.630 55.617 56.287 -0.067 0.000 0.802 25 K CB 2.055 34.539 32.500 -0.026 0.000 1.171 25 K HN 0.565 nan 8.250 nan 0.000 0.426 26 T N 1.184 115.708 114.554 -0.051 0.000 2.812 26 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 26 T C -0.574 174.107 174.700 -0.033 0.000 0.990 26 T CA -0.591 61.482 62.100 -0.045 0.000 0.960 26 T CB 1.425 70.265 68.868 -0.046 0.000 0.948 26 T HN 0.174 nan 8.240 nan 0.000 0.438 27 V N 2.478 122.374 119.914 -0.030 0.000 2.735 27 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 27 V C -0.057 176.018 176.094 -0.031 0.000 1.061 27 V CA -1.093 61.193 62.300 -0.023 0.000 0.913 27 V CB 2.158 33.974 31.823 -0.012 0.000 1.005 27 V HN 0.885 nan 8.190 nan 0.000 0.428 28 E N 3.368 123.551 120.200 -0.029 0.000 2.223 28 E HA 0.396 4.745 4.350 -0.000 0.000 0.282 28 E C -0.969 175.613 176.600 -0.030 0.000 1.046 28 E CA -0.417 55.963 56.400 -0.034 0.000 0.857 28 E CB 0.772 30.455 29.700 -0.028 0.000 1.055 28 E HN 0.546 nan 8.360 nan 0.000 0.409 29 L N 7.139 128.338 121.223 -0.041 0.000 2.397 29 L HA 0.323 4.663 4.340 -0.000 0.000 0.271 29 L C -1.666 175.187 176.870 -0.028 0.000 1.148 29 L CA -1.815 53.006 54.840 -0.030 0.000 0.825 29 L CB 0.556 42.591 42.059 -0.039 0.000 1.117 29 L HN 0.538 nan 8.230 nan 0.000 0.456 30 P HA 0.249 nan 4.420 nan 0.000 0.276 30 P C -2.621 174.665 177.300 -0.023 0.000 1.252 30 P CA -1.385 61.703 63.100 -0.020 0.000 0.802 30 P CB -0.149 31.543 31.700 -0.013 0.000 1.035 31 P HA 0.181 nan 4.420 nan 0.000 0.272 31 P C -0.040 177.248 177.300 -0.020 0.000 1.230 31 P CA -0.094 62.993 63.100 -0.022 0.000 0.788 31 P CB 0.629 32.316 31.700 -0.021 0.000 0.949 32 L N 1.496 122.705 121.223 -0.022 0.000 2.426 32 L HA 0.175 4.514 4.340 -0.000 0.000 0.271 32 L C 1.224 178.086 176.870 -0.014 0.000 1.169 32 L CA 0.040 54.867 54.840 -0.022 0.000 0.836 32 L CB -0.003 42.041 42.059 -0.026 0.000 1.112 32 L HN 0.327 nan 8.230 nan 0.000 0.465 33 K N 1.749 122.142 120.400 -0.011 0.000 2.106 33 K HA 0.287 4.607 4.320 -0.000 0.000 0.246 33 K C -0.451 176.149 176.600 -0.001 0.000 0.987 33 K CA -1.014 55.270 56.287 -0.005 0.000 0.904 33 K CB 0.747 33.245 32.500 -0.003 0.000 1.071 33 K HN 0.438 nan 8.250 nan 0.000 0.453 34 N N 0.591 119.293 118.700 0.003 0.000 2.407 34 N HA 0.017 4.757 4.740 -0.000 0.000 0.250 34 N C 0.962 176.480 175.510 0.014 0.000 1.236 34 N CA 1.258 54.313 53.050 0.008 0.000 0.879 34 N CB 0.729 39.221 38.487 0.008 0.000 1.088 34 N HN 0.885 nan 8.380 nan 0.000 0.450 35 G N 0.649 109.463 108.800 0.022 0.000 2.175 35 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.244 35 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.244 35 G C -0.065 174.854 174.900 0.033 0.000 0.982 35 G CA 0.040 45.161 45.100 0.035 0.000 0.641 35 G HN 0.596 nan 8.290 nan 0.000 0.527 36 E N -0.630 119.576 120.200 0.011 0.000 2.232 36 E HA 0.690 5.040 4.350 -0.000 0.000 0.264 36 E C -0.016 176.564 176.600 -0.033 0.000 0.973 36 E CA -0.465 55.925 56.400 -0.017 0.000 0.849 36 E CB 2.713 32.397 29.700 -0.026 0.000 1.198 36 E HN 0.833 nan 8.360 nan 0.000 0.407 37 V N -0.692 119.166 119.914 -0.093 0.000 2.925 37 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 37 V C -1.363 174.607 176.094 -0.206 0.000 1.104 37 V CA -1.124 61.103 62.300 -0.122 0.000 0.954 37 V CB 1.676 33.414 31.823 -0.142 0.000 1.022 37 V HN 0.498 nan 8.190 nan 0.000 0.427 38 L N 4.294 125.411 121.223 -0.177 0.000 2.287 38 L HA 0.808 5.148 4.340 -0.000 0.000 0.287 38 L C -0.964 175.755 176.870 -0.251 0.000 1.022 38 L CA -0.101 54.617 54.840 -0.203 0.000 0.814 38 L CB 0.998 42.999 42.059 -0.098 0.000 1.217 38 L HN 0.779 nan 8.230 nan 0.000 0.420 39 L N 4.293 125.260 121.223 -0.428 0.000 2.334 39 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 39 L C -0.346 176.427 176.870 -0.161 0.000 1.013 39 L CA -0.359 54.255 54.840 -0.377 0.000 0.816 39 L CB 1.848 43.463 42.059 -0.739 0.000 1.278 39 L HN 0.604 nan 8.230 nan 0.000 0.431 40 E N 1.486 121.614 120.200 -0.120 0.000 2.191 40 E HA 0.643 4.993 4.350 -0.000 0.000 0.263 40 E C -0.899 175.583 176.600 -0.198 0.000 0.881 40 E CA -0.882 55.365 56.400 -0.255 0.000 0.757 40 E CB 1.617 31.208 29.700 -0.182 0.000 1.147 40 E HN 0.711 nan 8.360 nan 0.000 0.414 41 A N 4.930 127.612 122.820 -0.231 0.000 2.511 41 A HA 0.141 4.461 4.320 -0.000 0.000 0.242 41 A C 0.513 177.967 177.584 -0.216 0.000 1.069 41 A CA 0.135 52.088 52.037 -0.139 0.000 0.763 41 A CB 0.245 19.172 19.000 -0.123 0.000 1.001 41 A HN 0.876 nan 8.150 nan 0.000 0.498 42 L N 0.812 121.904 121.223 -0.219 0.000 2.435 42 L HA 0.316 4.656 4.340 -0.000 0.000 0.195 42 L C -0.440 175.966 176.870 -0.773 0.000 1.072 42 L CA 0.563 55.111 54.840 -0.488 0.000 0.833 42 L CB 0.015 41.821 42.059 -0.422 0.000 1.081 42 L HN 0.670 nan 8.230 nan 0.000 0.485 43 F N 0.185 120.109 119.950 -0.042 0.000 2.561 43 F HA 0.557 5.084 4.527 -0.000 0.000 0.313 43 F C -0.771 175.008 175.800 -0.036 0.000 1.126 43 F CA -0.703 57.272 58.000 -0.042 0.000 0.918 43 F CB 1.671 40.635 39.000 -0.059 0.000 1.199 43 F HN -0.284 nan 8.300 nan 0.000 0.444 44 L N 1.816 123.107 121.223 0.113 0.000 2.346 44 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 44 L C 0.052 176.904 176.870 -0.031 0.000 1.007 44 L CA -0.472 54.385 54.840 0.029 0.000 0.818 44 L CB 2.012 44.068 42.059 -0.004 0.000 1.284 44 L HN 0.582 nan 8.230 nan 0.000 0.424 45 S N 1.246 116.927 115.700 -0.031 0.000 2.578 45 S HA 0.833 5.303 4.470 -0.000 0.000 0.283 45 S C -0.675 173.856 174.600 -0.115 0.000 1.195 45 S CA -0.611 57.572 58.200 -0.028 0.000 1.050 45 S CB 1.121 64.359 63.200 0.064 0.000 1.012 45 S HN 0.496 nan 8.310 nan 0.000 0.511 46 V N 1.569 121.436 119.914 -0.078 0.000 2.604 46 V HA 0.829 4.948 4.120 -0.000 0.000 0.305 46 V C -1.305 174.848 176.094 0.099 0.000 1.043 46 V CA -0.834 61.450 62.300 -0.027 0.000 0.888 46 V CB 1.538 33.338 31.823 -0.038 0.000 0.995 46 V HN 0.836 nan 8.190 nan 0.000 0.429 47 D N 3.501 123.970 120.400 0.115 0.000 2.596 47 D HA 0.540 5.180 4.640 -0.000 0.000 0.234 47 D C -2.377 173.988 176.300 0.110 0.000 1.181 47 D CA -1.245 52.820 54.000 0.108 0.000 0.856 47 D CB 2.683 43.584 40.800 0.169 0.000 1.498 47 D HN 0.249 nan 8.370 nan 0.000 0.446 48 P HA -0.217 nan 4.420 nan 0.000 0.216 48 P C 1.174 178.632 177.300 0.264 0.000 1.153 48 P CA 1.258 64.521 63.100 0.272 0.000 0.858 48 P CB -0.099 31.796 31.700 0.325 0.000 0.789 49 Y N -1.338 119.099 120.300 0.228 0.000 2.298 49 Y HA -0.179 4.370 4.550 -0.000 0.000 0.287 49 Y C 1.963 177.922 175.900 0.098 0.000 1.164 49 Y CA 1.028 59.186 58.100 0.098 0.000 1.229 49 Y CB -1.812 36.702 38.460 0.090 0.000 0.977 49 Y HN -0.108 nan 8.280 nan 0.000 0.538 50 M N 0.188 119.510 119.600 -0.463 0.000 2.267 50 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 50 M C 2.272 178.657 176.300 0.142 0.000 1.063 50 M CA 1.918 57.092 55.300 -0.210 0.000 1.090 50 M CB -0.294 32.161 32.600 -0.242 0.000 1.392 50 M HN 0.222 nan 8.290 nan 0.000 0.422 51 R N 1.207 121.863 120.500 0.260 0.000 2.096 51 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 51 R C 1.576 177.958 176.300 0.136 0.000 1.127 51 R CA 1.702 57.966 56.100 0.272 0.000 0.968 51 R CB -0.408 29.977 30.300 0.142 0.000 0.861 51 R HN 0.280 nan 8.270 nan 0.000 0.440 52 I N -0.103 120.429 120.570 -0.063 0.000 2.494 52 I HA 0.119 4.288 4.170 -0.000 0.000 0.250 52 I C 2.149 178.273 176.117 0.012 0.000 1.112 52 I CA 1.130 62.375 61.300 -0.092 0.000 1.438 52 I CB -1.513 36.322 38.000 -0.275 0.000 1.111 52 I HN 0.225 nan 8.210 nan 0.000 0.431 53 A N 1.424 124.285 122.820 0.068 0.000 1.978 53 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 53 A C 2.481 180.097 177.584 0.053 0.000 1.170 53 A CA 2.131 54.225 52.037 0.095 0.000 0.636 53 A CB -0.809 18.326 19.000 0.224 0.000 0.810 53 A HN 0.561 nan 8.150 nan 0.000 0.448 54 S N 0.147 115.881 115.700 0.058 0.000 2.419 54 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 54 S C 1.691 176.318 174.600 0.044 0.000 1.019 54 S CA 1.459 59.654 58.200 -0.007 0.000 0.982 54 S CB -0.409 62.798 63.200 0.013 0.000 0.789 54 S HN 0.644 nan 8.310 nan 0.000 0.490 55 K N 0.579 121.015 120.400 0.060 0.000 2.211 55 K HA 0.050 4.369 4.320 -0.000 0.000 0.204 55 K C 1.875 178.453 176.600 -0.036 0.000 1.047 55 K CA 0.887 57.168 56.287 -0.010 0.000 0.935 55 K CB -0.079 32.392 32.500 -0.049 0.000 0.728 55 K HN 0.180 nan 8.250 nan 0.000 0.452 56 R N 0.500 121.004 120.500 0.006 0.000 2.310 56 R HA 0.188 4.528 4.340 -0.000 0.000 0.202 56 R C 0.660 176.973 176.300 0.021 0.000 0.933 56 R CA 0.168 56.266 56.100 -0.004 0.000 1.054 56 R CB -0.304 29.988 30.300 -0.013 0.000 0.985 56 R HN 0.161 nan 8.270 nan 0.000 0.489 57 L N 0.969 122.224 121.223 0.053 0.000 2.439 57 L HA 0.203 4.543 4.340 -0.000 0.000 0.261 57 L C 0.573 177.460 176.870 0.028 0.000 1.153 57 L CA -0.225 54.608 54.840 -0.012 0.000 0.808 57 L CB 0.642 42.623 42.059 -0.131 0.000 1.126 57 L HN -0.207 nan 8.230 nan 0.000 0.460 58 K N 1.394 121.770 120.400 -0.041 0.000 2.172 58 K HA 0.196 4.515 4.320 -0.000 0.000 0.276 58 K C -0.515 176.000 176.600 -0.142 0.000 1.013 58 K CA -0.507 55.761 56.287 -0.031 0.000 0.913 58 K CB 0.855 33.334 32.500 -0.034 0.000 1.055 58 K HN 0.438 nan 8.250 nan 0.000 0.461 59 E N 0.670 120.767 120.200 -0.171 0.000 2.529 59 E HA -0.058 4.292 4.350 -0.000 0.000 0.259 59 E C 0.773 177.273 176.600 -0.168 0.000 0.966 59 E CA 1.002 57.243 56.400 -0.265 0.000 0.937 59 E CB 0.380 29.952 29.700 -0.214 0.000 0.923 59 E HN 0.918 nan 8.360 nan 0.000 0.468 60 G N 1.860 110.553 108.800 -0.178 0.000 2.232 60 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 60 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 60 G C 0.371 175.212 174.900 -0.098 0.000 0.996 60 G CA -0.140 44.894 45.100 -0.109 0.000 0.626 60 G HN 0.810 nan 8.290 nan 0.000 0.509 61 A N 0.239 122.981 122.820 -0.129 0.000 2.386 61 A HA 0.687 5.007 4.320 -0.000 0.000 0.248 61 A C 0.808 178.322 177.584 -0.118 0.000 1.082 61 A CA 0.376 52.348 52.037 -0.109 0.000 0.789 61 A CB 0.806 19.735 19.000 -0.118 0.000 1.025 61 A HN 1.163 nan 8.150 nan 0.000 0.490 62 V N 4.031 123.898 119.914 -0.079 0.000 2.637 62 V HA 0.048 4.168 4.120 -0.000 0.000 0.296 62 V C 0.761 176.750 176.094 -0.175 0.000 1.046 62 V CA -0.284 61.977 62.300 -0.064 0.000 1.066 62 V CB 0.730 32.555 31.823 0.003 0.000 0.968 62 V HN 0.844 nan 8.190 nan 0.000 0.483 63 M N 6.313 125.705 119.600 -0.347 0.000 2.250 63 M HA 0.143 4.622 4.480 -0.000 0.000 0.337 63 M C 0.177 176.222 176.300 -0.426 0.000 1.161 63 M CA 0.280 55.166 55.300 -0.690 0.000 1.088 63 M CB 0.681 32.224 32.600 -1.762 0.000 1.639 63 M HN 0.723 nan 8.290 nan 0.000 0.447 64 M N 1.718 121.178 119.600 -0.234 0.000 2.228 64 M HA 0.746 5.226 4.480 -0.000 0.000 0.326 64 M C 0.001 176.436 176.300 0.225 0.000 1.122 64 M CA -0.136 55.176 55.300 0.020 0.000 1.161 64 M CB 0.396 33.041 32.600 0.074 0.000 1.437 64 M HN 0.690 nan 8.290 nan 0.000 0.465 65 G N 1.186 110.151 108.800 0.276 0.000 2.358 65 G HA2 0.214 4.174 3.960 -0.000 0.000 0.301 65 G HA3 0.214 4.174 3.960 -0.000 0.000 0.301 65 G C -2.269 172.759 174.900 0.214 0.000 1.539 65 G CA -0.857 44.447 45.100 0.340 0.000 0.893 65 G HN 1.050 nan 8.290 nan 0.000 0.636 66 Q N -0.506 119.414 119.800 0.199 0.000 2.214 66 Q HA 0.702 5.042 4.340 -0.000 0.000 0.251 66 Q C -0.103 175.948 176.000 0.086 0.000 0.936 66 Q CA -0.559 55.317 55.803 0.121 0.000 0.894 66 Q CB 1.257 30.074 28.738 0.131 0.000 1.252 66 Q HN 0.755 nan 8.270 nan 0.000 0.448 67 Q N -0.332 119.503 119.800 0.058 0.000 2.534 67 Q HA 0.587 4.927 4.340 -0.000 0.000 0.290 67 Q C -1.712 174.328 176.000 0.066 0.000 0.991 67 Q CA -0.992 54.848 55.803 0.061 0.000 0.783 67 Q CB 1.564 30.328 28.738 0.045 0.000 1.470 67 Q HN 0.375 nan 8.270 nan 0.000 0.406 68 V N 0.990 120.956 119.914 0.086 0.000 2.370 68 V HA 0.837 4.957 4.120 -0.000 0.000 0.279 68 V C -0.500 175.636 176.094 0.069 0.000 1.029 68 V CA -0.010 62.333 62.300 0.073 0.000 0.870 68 V CB 0.814 32.697 31.823 0.100 0.000 0.984 68 V HN 0.855 nan 8.190 nan 0.000 0.451 69 A N 5.349 128.207 122.820 0.062 0.000 2.454 69 A HA 0.872 5.192 4.320 -0.000 0.000 0.302 69 A C -0.524 177.066 177.584 0.009 0.000 1.079 69 A CA -0.910 51.153 52.037 0.044 0.000 0.731 69 A CB 1.592 20.682 19.000 0.151 0.000 1.299 69 A HN 0.785 nan 8.150 nan 0.000 0.413 70 R N 1.133 121.616 120.500 -0.028 0.000 2.407 70 R HA 0.568 4.908 4.340 -0.000 0.000 0.303 70 R C -1.381 174.893 176.300 -0.044 0.000 0.981 70 R CA -0.427 55.658 56.100 -0.026 0.000 0.905 70 R CB 1.238 31.517 30.300 -0.034 0.000 1.099 70 R HN 0.459 nan 8.270 nan 0.000 0.459 71 V N 6.317 126.215 119.914 -0.027 0.000 2.387 71 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 71 V C 1.201 177.278 176.094 -0.028 0.000 1.054 71 V CA -0.051 62.222 62.300 -0.045 0.000 0.967 71 V CB 1.056 32.883 31.823 0.007 0.000 1.036 71 V HN 0.763 nan 8.190 nan 0.000 0.481 72 V N 3.637 123.527 119.914 -0.041 0.000 2.346 72 V HA 0.008 4.128 4.120 -0.000 0.000 0.244 72 V C 0.906 176.991 176.094 -0.015 0.000 1.037 72 V CA 1.336 63.625 62.300 -0.019 0.000 1.029 72 V CB -0.167 31.654 31.823 -0.003 0.000 0.663 72 V HN 0.907 nan 8.190 nan 0.000 0.454 73 E N -1.030 119.154 120.200 -0.026 0.000 2.367 73 E HA 0.561 4.910 4.350 -0.000 0.000 0.273 73 E C -1.256 175.332 176.600 -0.020 0.000 0.903 73 E CA -0.277 56.113 56.400 -0.017 0.000 0.764 73 E CB 2.288 31.977 29.700 -0.018 0.000 1.252 73 E HN 0.143 nan 8.360 nan 0.000 0.446 74 S N 2.071 117.770 115.700 -0.002 0.000 2.546 74 S HA 0.414 4.883 4.470 -0.000 0.000 0.272 74 S C -0.894 173.716 174.600 0.017 0.000 1.140 74 S CA -0.589 57.618 58.200 0.012 0.000 0.920 74 S CB 1.063 64.289 63.200 0.043 0.000 1.083 74 S HN 0.524 nan 8.310 nan 0.000 0.476 75 K N 2.229 122.641 120.400 0.020 0.000 2.536 75 K HA 0.247 4.566 4.320 -0.000 0.000 0.203 75 K C -0.348 176.274 176.600 0.037 0.000 1.063 75 K CA -0.301 55.998 56.287 0.020 0.000 1.063 75 K CB 0.435 32.940 32.500 0.009 0.000 0.843 75 K HN 0.435 nan 8.250 nan 0.000 0.521 76 N N 1.123 119.861 118.700 0.064 0.000 2.479 76 N HA 0.028 4.768 4.740 -0.000 0.000 0.261 76 N C 0.657 176.222 175.510 0.091 0.000 0.979 76 N CA -0.017 53.094 53.050 0.102 0.000 0.930 76 N CB 1.649 40.247 38.487 0.185 0.000 1.172 76 N HN 0.033 nan 8.380 nan 0.000 0.499 77 S N 2.524 118.251 115.700 0.045 0.000 2.419 77 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 77 S C 1.691 176.263 174.600 -0.048 0.000 1.019 77 S CA 1.058 59.261 58.200 0.005 0.000 0.982 77 S CB -0.144 63.053 63.200 -0.005 0.000 0.789 77 S HN 0.559 nan 8.310 nan 0.000 0.490 78 A N 0.243 123.010 122.820 -0.088 0.000 2.119 78 A HA 0.391 4.710 4.320 -0.000 0.000 0.216 78 A C 0.445 177.635 177.584 -0.656 0.000 1.152 78 A CA 0.241 52.066 52.037 -0.353 0.000 0.708 78 A CB -0.353 18.388 19.000 -0.432 0.000 0.805 78 A HN 0.527 nan 8.150 nan 0.000 0.460 79 F N 1.105 121.054 119.950 -0.001 0.000 2.564 79 F HA 0.321 4.848 4.527 -0.000 0.000 0.361 79 F C -2.395 173.398 175.800 -0.011 0.000 1.161 79 F CA -2.935 55.061 58.000 -0.006 0.000 1.198 79 F CB 1.244 40.236 39.000 -0.013 0.000 1.424 79 F HN 0.000 nan 8.300 nan 0.000 0.517 80 P HA 0.132 nan 4.420 nan 0.000 0.272 80 P C -0.181 177.157 177.300 0.063 0.000 1.230 80 P CA -0.199 62.934 63.100 0.055 0.000 0.788 80 P CB 1.015 32.727 31.700 0.020 0.000 0.949 81 A N 1.366 124.210 122.820 0.040 0.000 2.540 81 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 81 A C 1.515 179.115 177.584 0.027 0.000 1.061 81 A CA 0.918 52.972 52.037 0.028 0.000 0.758 81 A CB -1.491 17.519 19.000 0.016 0.000 0.991 81 A HN 0.899 nan 8.150 nan 0.000 0.502 82 G N 1.212 110.026 108.800 0.023 0.000 2.234 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.235 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.235 82 G C 0.646 175.566 174.900 0.034 0.000 0.997 82 G CA 0.711 45.825 45.100 0.023 0.000 0.623 82 G HN 2.099 nan 8.290 nan 0.000 0.514 83 S N 1.238 116.968 115.700 0.051 0.000 2.585 83 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 83 S C 0.300 174.938 174.600 0.064 0.000 1.339 83 S CA -0.479 57.761 58.200 0.067 0.000 1.028 83 S CB 1.613 64.871 63.200 0.097 0.000 0.906 83 S HN 0.482 nan 8.310 nan 0.000 0.528 84 I N 1.992 122.598 120.570 0.060 0.000 2.392 84 I HA 0.602 4.771 4.170 -0.000 0.000 0.295 84 I C 0.114 176.267 176.117 0.060 0.000 0.985 84 I CA -0.815 60.507 61.300 0.037 0.000 1.221 84 I CB 1.126 39.126 38.000 0.000 0.000 1.366 84 I HN 0.637 nan 8.210 nan 0.000 0.467 85 V N 7.074 127.021 119.914 0.055 0.000 3.114 85 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 85 V C -1.122 175.006 176.094 0.057 0.000 1.168 85 V CA -0.734 61.615 62.300 0.082 0.000 1.015 85 V CB 2.971 34.857 31.823 0.105 0.000 1.050 85 V HN 0.563 nan 8.190 nan 0.000 0.433 86 L N 4.766 126.026 121.223 0.061 0.000 2.275 86 L HA 0.854 5.194 4.340 -0.000 0.000 0.288 86 L C 0.078 176.996 176.870 0.080 0.000 1.046 86 L CA -0.095 54.776 54.840 0.052 0.000 0.805 86 L CB 1.444 43.529 42.059 0.045 0.000 1.193 86 L HN 0.902 nan 8.230 nan 0.000 0.426 87 A N 3.220 126.089 122.820 0.081 0.000 2.475 87 A HA 0.510 4.830 4.320 -0.000 0.000 0.301 87 A C -0.567 177.021 177.584 0.006 0.000 1.059 87 A CA -0.587 51.497 52.037 0.078 0.000 0.710 87 A CB 1.753 20.882 19.000 0.216 0.000 1.288 87 A HN 0.604 nan 8.150 nan 0.000 0.408 88 Q N 1.330 121.124 119.800 -0.010 0.000 2.399 88 Q HA 0.073 4.413 4.340 -0.000 0.000 0.307 88 Q C 1.005 176.937 176.000 -0.113 0.000 0.933 88 Q CA 0.567 56.361 55.803 -0.015 0.000 0.995 88 Q CB 0.195 28.948 28.738 0.025 0.000 1.191 88 Q HN 0.874 nan 8.270 nan 0.000 0.426 89 S N -1.551 113.954 115.700 -0.325 0.000 2.607 89 S HA 0.222 4.692 4.470 -0.000 0.000 0.224 89 S C 1.120 175.549 174.600 -0.285 0.000 0.969 89 S CA 0.221 58.068 58.200 -0.589 0.000 0.927 89 S CB -0.011 62.094 63.200 -1.825 0.000 0.772 89 S HN 0.554 nan 8.310 nan 0.000 0.533 90 G N 0.907 109.671 108.800 -0.061 0.000 2.681 90 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 90 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 90 G C -0.905 174.200 174.900 0.342 0.000 1.353 90 G CA -0.401 44.793 45.100 0.156 0.000 0.872 90 G HN 0.406 nan 8.290 nan 0.000 0.557 91 W N 1.180 122.547 121.300 0.112 0.000 2.081 91 W HA 0.617 5.277 4.660 -0.001 0.000 0.433 91 W C 0.870 177.651 176.519 0.438 0.000 0.876 91 W CA -0.128 57.401 57.345 0.306 0.000 1.631 91 W CB -0.217 29.424 29.460 0.302 0.000 1.757 91 W HN 0.716 nan 8.180 nan 0.000 0.298 92 T N -0.085 114.716 114.554 0.413 0.000 2.956 92 T HA 0.247 4.597 4.350 -0.000 0.000 0.312 92 T C 1.198 175.729 174.700 -0.280 0.000 1.151 92 T CA 0.010 62.140 62.100 0.049 0.000 1.024 92 T CB 1.193 70.088 68.868 0.045 0.000 1.140 92 T HN 0.261 nan 8.240 nan 0.000 0.473 93 T N 1.378 115.537 114.554 -0.658 0.000 2.904 93 T HA 0.140 4.490 4.350 -0.000 0.000 0.267 93 T C 0.461 174.852 174.700 -0.514 0.000 1.059 93 T CA 0.998 62.715 62.100 -0.638 0.000 1.137 93 T CB -0.316 68.189 68.868 -0.606 0.000 0.879 93 T HN 0.734 nan 8.240 nan 0.000 0.467 94 H N 0.003 119.030 119.070 -0.071 0.000 2.961 94 H HA 0.623 5.179 4.556 -0.000 0.000 0.371 94 H C -1.129 174.323 175.328 0.206 0.000 1.190 94 H CA -1.255 54.820 56.048 0.045 0.000 1.138 94 H CB 1.781 31.518 29.762 -0.041 0.000 1.816 94 H HN 0.404 nan 8.280 nan 0.000 0.551 95 F N -0.670 119.309 119.950 0.048 0.000 2.703 95 F HA 0.620 5.147 4.527 -0.000 0.000 0.308 95 F C -2.168 173.630 175.800 -0.003 0.000 1.126 95 F CA -1.091 56.916 58.000 0.013 0.000 0.959 95 F CB 1.131 40.129 39.000 -0.003 0.000 1.297 95 F HN 0.340 nan 8.300 nan 0.000 0.441 96 I N 2.579 123.151 120.570 0.003 0.000 2.377 96 I HA 0.536 4.706 4.170 -0.000 0.000 0.293 96 I C -0.398 175.684 176.117 -0.059 0.000 0.987 96 I CA -0.671 60.553 61.300 -0.126 0.000 1.185 96 I CB 1.849 39.823 38.000 -0.043 0.000 1.341 96 I HN 0.738 nan 8.210 nan 0.000 0.455 97 S N 3.107 118.701 115.700 -0.176 0.000 2.548 97 S HA 0.314 4.784 4.470 -0.000 0.000 0.286 97 S C -0.084 174.462 174.600 -0.089 0.000 1.098 97 S CA -0.749 57.406 58.200 -0.075 0.000 0.930 97 S CB 1.371 64.517 63.200 -0.090 0.000 1.070 97 S HN 0.715 nan 8.310 nan 0.000 0.480 98 D N 1.855 122.237 120.400 -0.031 0.000 2.340 98 D HA 0.304 4.944 4.640 -0.000 0.000 0.217 98 D C 1.218 177.523 176.300 0.008 0.000 1.081 98 D CA 0.655 54.651 54.000 -0.006 0.000 0.842 98 D CB 0.058 40.869 40.800 0.017 0.000 0.934 98 D HN 0.920 nan 8.370 nan 0.000 0.511 99 G N -0.107 108.657 108.800 -0.061 0.000 2.380 99 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.197 99 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.197 99 G C 0.140 175.031 174.900 -0.015 0.000 1.001 99 G CA -0.496 44.575 45.100 -0.049 0.000 0.668 99 G HN 0.290 nan 8.290 nan 0.000 0.483 100 K N 0.959 121.370 120.400 0.018 0.000 2.368 100 K HA 0.434 4.753 4.320 -0.000 0.000 0.282 100 K C 1.380 178.011 176.600 0.051 0.000 1.035 100 K CA 0.934 57.247 56.287 0.042 0.000 0.973 100 K CB 0.939 33.467 32.500 0.046 0.000 0.957 100 K HN 1.194 nan 8.250 nan 0.000 0.474 101 G N 2.431 111.263 108.800 0.055 0.000 2.258 101 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 101 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 101 G C 0.144 175.082 174.900 0.064 0.000 1.006 101 G CA -0.453 44.683 45.100 0.061 0.000 0.620 101 G HN 0.515 nan 8.290 nan 0.000 0.511 102 L N 1.902 123.138 121.223 0.022 0.000 2.401 102 L HA 0.316 4.656 4.340 -0.000 0.000 0.283 102 L C 1.575 178.501 176.870 0.093 0.000 1.151 102 L CA -0.293 54.536 54.840 -0.018 0.000 0.942 102 L CB 0.350 42.178 42.059 -0.386 0.000 1.283 102 L HN 0.319 nan 8.230 nan 0.000 0.442 103 E N 2.887 123.148 120.200 0.102 0.000 2.051 103 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 103 E C 0.087 176.773 176.600 0.144 0.000 0.991 103 E CA 1.249 57.718 56.400 0.115 0.000 0.799 103 E CB 0.177 29.933 29.700 0.092 0.000 0.748 103 E HN 0.620 nan 8.360 nan 0.000 0.449 104 K N -1.250 119.246 120.400 0.160 0.000 2.660 104 K HA 0.302 4.621 4.320 -0.000 0.000 0.285 104 K C -1.503 175.203 176.600 0.177 0.000 0.997 104 K CA -0.732 55.656 56.287 0.169 0.000 0.861 104 K CB 0.777 33.346 32.500 0.115 0.000 1.469 104 K HN -0.214 nan 8.250 nan 0.000 0.395 105 L N 2.308 123.628 121.223 0.162 0.000 2.326 105 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 105 L C 0.183 177.114 176.870 0.101 0.000 1.092 105 L CA -0.364 54.559 54.840 0.137 0.000 0.810 105 L CB 0.816 42.931 42.059 0.093 0.000 1.153 105 L HN 0.710 nan 8.230 nan 0.000 0.439 106 L N 2.914 124.187 121.223 0.083 0.000 3.064 106 L HA 0.071 4.411 4.340 -0.000 0.000 0.233 106 L C 1.722 178.678 176.870 0.143 0.000 1.333 106 L CA -0.093 54.805 54.840 0.097 0.000 1.140 106 L CB -0.220 41.812 42.059 -0.045 0.000 1.519 106 L HN 0.797 nan 8.230 nan 0.000 0.493 107 T N -3.950 110.674 114.554 0.116 0.000 2.833 107 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 107 T C 1.427 176.200 174.700 0.120 0.000 1.054 107 T CA 1.067 63.228 62.100 0.102 0.000 1.135 107 T CB 0.058 68.963 68.868 0.062 0.000 0.869 107 T HN 0.151 nan 8.240 nan 0.000 0.466 108 E N -0.218 120.063 120.200 0.136 0.000 2.444 108 E HA 0.202 4.552 4.350 -0.000 0.000 0.191 108 E C -0.408 176.273 176.600 0.136 0.000 1.041 108 E CA -0.716 55.748 56.400 0.107 0.000 0.883 108 E CB -0.273 29.464 29.700 0.062 0.000 1.024 108 E HN 0.600 nan 8.360 nan 0.000 0.470 109 W N 2.384 123.686 121.300 0.004 0.000 2.251 109 W HA 0.168 4.827 4.660 -0.000 0.000 0.327 109 W C -2.186 174.332 176.519 -0.000 0.000 1.361 109 W CA -1.773 55.571 57.345 -0.002 0.000 1.234 109 W CB 0.580 30.043 29.460 0.004 0.000 1.212 109 W HN 0.006 nan 8.180 nan 0.000 0.557 110 P HA 0.025 nan 4.420 nan 0.000 0.276 110 P C 0.552 177.820 177.300 -0.053 0.000 1.243 110 P CA 0.180 63.146 63.100 -0.224 0.000 0.768 110 P CB 0.767 32.260 31.700 -0.345 0.000 0.856 111 D N 3.133 123.572 120.400 0.064 0.000 2.182 111 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 111 D C 1.480 177.847 176.300 0.112 0.000 0.986 111 D CA 1.310 55.389 54.000 0.132 0.000 0.847 111 D CB 0.131 40.989 40.800 0.096 0.000 0.942 111 D HN 0.596 nan 8.370 nan 0.000 0.467 112 K N 0.493 120.923 120.400 0.050 0.000 2.442 112 K HA -0.031 4.289 4.320 -0.000 0.000 0.198 112 K C 0.791 177.440 176.600 0.083 0.000 1.042 112 K CA 0.459 56.780 56.287 0.057 0.000 0.958 112 K CB 0.052 32.570 32.500 0.030 0.000 0.766 112 K HN 0.108 nan 8.250 nan 0.000 0.474 113 L N 3.373 124.639 121.223 0.072 0.000 2.282 113 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 113 L C -2.279 174.796 176.870 0.341 0.000 1.033 113 L CA -2.779 52.131 54.840 0.116 0.000 0.807 113 L CB 1.206 43.180 42.059 -0.143 0.000 1.209 113 L HN -0.051 nan 8.230 nan 0.000 0.423 114 P HA 0.016 nan 4.420 nan 0.000 0.264 114 P C 0.912 178.200 177.300 -0.021 0.000 1.193 114 P CA -0.063 63.063 63.100 0.044 0.000 0.763 114 P CB 0.999 32.656 31.700 -0.072 0.000 0.810 115 L N 2.631 123.717 121.223 -0.228 0.000 2.129 115 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 115 L C 2.445 178.925 176.870 -0.652 0.000 1.087 115 L CA 2.171 56.645 54.840 -0.610 0.000 0.757 115 L CB -0.916 40.925 42.059 -0.363 0.000 0.896 115 L HN 0.436 nan 8.230 nan 0.000 0.434 116 S N -0.518 114.703 115.700 -0.798 0.000 2.500 116 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 116 S C 1.793 176.216 174.600 -0.295 0.000 0.989 116 S CA 0.663 58.495 58.200 -0.613 0.000 0.951 116 S CB -0.534 62.162 63.200 -0.839 0.000 0.759 116 S HN 0.418 nan 8.310 nan 0.000 0.523 117 L N 0.781 121.885 121.223 -0.197 0.000 2.275 117 L HA -0.001 4.338 4.340 -0.000 0.000 0.215 117 L C 2.862 179.762 176.870 0.049 0.000 1.119 117 L CA 0.957 55.771 54.840 -0.043 0.000 0.790 117 L CB -0.788 41.294 42.059 0.039 0.000 0.919 117 L HN 0.479 nan 8.230 nan 0.000 0.443 118 A N -0.215 122.533 122.820 -0.121 0.000 2.172 118 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 118 A C 1.999 179.562 177.584 -0.034 0.000 1.154 118 A CA 0.942 52.907 52.037 -0.119 0.000 0.701 118 A CB -0.287 18.441 19.000 -0.453 0.000 0.789 118 A HN 0.451 nan 8.150 nan 0.000 0.465 119 L N -2.338 118.862 121.223 -0.039 0.000 2.693 119 L HA 0.288 4.628 4.340 -0.000 0.000 0.235 119 L C 1.657 178.559 176.870 0.053 0.000 1.127 119 L CA 0.323 55.175 54.840 0.019 0.000 0.914 119 L CB 0.302 42.365 42.059 0.008 0.000 1.193 119 L HN 0.438 nan 8.230 nan 0.000 0.502 120 G N -1.027 107.799 108.800 0.044 0.000 2.890 120 G HA2 0.033 3.993 3.960 -0.000 0.000 0.199 120 G HA3 0.033 3.993 3.960 -0.000 0.000 0.199 120 G C 0.864 175.815 174.900 0.085 0.000 1.729 120 G CA 0.575 45.716 45.100 0.068 0.000 0.767 120 G HN -0.119 nan 8.290 nan 0.000 0.804 121 T N 1.385 115.981 114.554 0.070 0.000 2.737 121 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 121 T C 1.450 176.203 174.700 0.088 0.000 1.040 121 T CA 1.092 63.244 62.100 0.086 0.000 1.142 121 T CB -0.214 68.700 68.868 0.078 0.000 0.861 121 T HN 0.182 nan 8.240 nan 0.000 0.456 122 I N 1.210 121.835 120.570 0.091 0.000 3.376 122 I HA 0.450 4.619 4.170 -0.000 0.000 0.347 122 I C 0.857 177.062 176.117 0.146 0.000 1.453 122 I CA -0.576 60.795 61.300 0.119 0.000 1.044 122 I CB 0.327 38.425 38.000 0.163 0.000 1.668 122 I HN 0.181 nan 8.210 nan 0.000 0.490 123 G N 0.170 109.038 108.800 0.113 0.000 2.731 123 G HA2 0.292 4.252 3.960 -0.000 0.000 0.309 123 G HA3 0.292 4.252 3.960 -0.000 0.000 0.309 123 G C 0.437 175.412 174.900 0.126 0.000 1.273 123 G CA -0.428 44.738 45.100 0.110 0.000 0.798 123 G HN -0.171 nan 8.290 nan 0.000 0.509 124 M N 0.120 119.802 119.600 0.136 0.000 2.108 124 M HA -0.057 4.423 4.480 -0.000 0.000 0.257 124 M C -0.349 176.067 176.300 0.194 0.000 1.071 124 M CA 1.904 57.304 55.300 0.166 0.000 1.093 124 M CB -2.146 30.546 32.600 0.153 0.000 1.345 124 M HN 0.204 nan 8.290 nan 0.000 0.403 125 P HA -0.055 nan 4.420 nan 0.000 0.216 125 P C 1.574 178.986 177.300 0.187 0.000 1.153 125 P CA 1.768 64.982 63.100 0.191 0.000 0.848 125 P CB -0.367 31.429 31.700 0.161 0.000 0.787 126 G N -0.420 108.473 108.800 0.155 0.000 2.408 126 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 126 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 126 G C 1.474 176.468 174.900 0.156 0.000 1.150 126 G CA 0.447 45.633 45.100 0.144 0.000 0.776 126 G HN 0.214 nan 8.290 nan 0.000 0.542 127 L N 0.352 121.673 121.223 0.164 0.000 2.109 127 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 127 L C 3.171 180.252 176.870 0.350 0.000 1.086 127 L CA 1.361 56.317 54.840 0.193 0.000 0.760 127 L CB -0.661 41.552 42.059 0.257 0.000 0.910 127 L HN 0.150 nan 8.230 nan 0.000 0.437 128 T N 0.010 114.793 114.554 0.382 0.000 2.720 128 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 128 T C 1.993 177.044 174.700 0.586 0.000 1.037 128 T CA 1.436 63.855 62.100 0.531 0.000 1.144 128 T CB -0.223 68.910 68.868 0.441 0.000 0.864 128 T HN 0.450 nan 8.240 nan 0.000 0.444 129 A N 0.354 123.403 122.820 0.381 0.000 1.873 129 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 129 A C 2.073 179.762 177.584 0.174 0.000 1.186 129 A CA 1.527 53.697 52.037 0.220 0.000 0.616 129 A CB -1.111 17.907 19.000 0.029 0.000 0.823 129 A HN 0.598 nan 8.150 nan 0.000 0.442 130 Y N -0.672 119.601 120.300 -0.044 0.000 2.070 130 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 130 Y C 2.011 177.672 175.900 -0.399 0.000 1.148 130 Y CA 2.448 60.402 58.100 -0.244 0.000 1.125 130 Y CB -0.365 37.846 38.460 -0.415 0.000 0.975 130 Y HN 0.280 nan 8.280 nan 0.000 0.492 131 F N -0.205 119.745 119.950 -0.000 0.000 2.259 131 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 131 F C 2.539 177.996 175.800 -0.571 0.000 1.088 131 F CA 1.139 58.800 58.000 -0.566 0.000 1.358 131 F CB -1.158 36.973 39.000 -1.448 0.000 1.040 131 F HN 0.119 nan 8.300 nan 0.000 0.505 132 G N -0.048 108.646 108.800 -0.177 0.000 2.418 132 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 132 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 132 G C 1.649 176.467 174.900 -0.137 0.000 1.158 132 G CA 0.978 45.749 45.100 -0.548 0.000 0.771 132 G HN 0.323 nan 8.290 nan 0.000 0.545 133 L N 0.025 121.322 121.223 0.122 0.000 2.102 133 L HA 0.306 4.646 4.340 -0.000 0.000 0.202 133 L C 2.565 179.387 176.870 -0.080 0.000 1.076 133 L CA 1.199 56.079 54.840 0.067 0.000 0.761 133 L CB -0.283 41.778 42.059 0.004 0.000 0.921 133 L HN 0.162 nan 8.230 nan 0.000 0.444 134 L N -0.947 120.161 121.223 -0.192 0.000 2.240 134 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 134 L C 2.194 178.999 176.870 -0.110 0.000 1.106 134 L CA 0.499 55.209 54.840 -0.216 0.000 0.793 134 L CB -0.353 41.443 42.059 -0.438 0.000 0.927 134 L HN 0.295 nan 8.230 nan 0.000 0.446 135 E N -0.773 119.374 120.200 -0.087 0.000 2.256 135 E HA 0.030 4.380 4.350 -0.000 0.000 0.198 135 E C 2.258 178.886 176.600 0.046 0.000 0.908 135 E CA 0.625 57.054 56.400 0.048 0.000 0.915 135 E CB 0.162 29.981 29.700 0.198 0.000 0.890 135 E HN 0.179 nan 8.360 nan 0.000 0.484 136 V N 0.853 120.723 119.914 -0.074 0.000 2.300 136 V HA -0.157 3.963 4.120 -0.000 0.000 0.241 136 V C 2.496 178.560 176.094 -0.049 0.000 1.034 136 V CA 1.302 63.546 62.300 -0.092 0.000 1.021 136 V CB -0.519 31.097 31.823 -0.344 0.000 0.662 136 V HN 0.244 nan 8.190 nan 0.000 0.458 137 C N 0.581 119.844 119.300 -0.061 0.000 2.435 137 C HA 0.203 4.662 4.460 -0.000 0.000 0.279 137 C C 1.977 176.977 174.990 0.015 0.000 1.321 137 C CA 0.673 59.696 59.018 0.008 0.000 1.752 137 C CB -1.396 26.374 27.740 0.050 0.000 1.959 137 C HN 0.934 nan 8.230 nan 0.000 0.500 138 G N 0.916 109.713 108.800 -0.006 0.000 2.314 138 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.292 138 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.292 138 G C 0.065 174.962 174.900 -0.006 0.000 1.059 138 G CA 0.397 45.497 45.100 -0.000 0.000 0.982 138 G HN 1.136 nan 8.290 nan 0.000 0.505 139 V N -2.884 117.017 119.914 -0.022 0.000 2.740 139 V HA 0.642 4.762 4.120 -0.000 0.000 0.303 139 V C 1.024 177.096 176.094 -0.036 0.000 1.054 139 V CA 0.253 62.537 62.300 -0.026 0.000 1.106 139 V CB 1.495 33.294 31.823 -0.041 0.000 0.957 139 V HN 0.202 nan 8.190 nan 0.000 0.486 140 K N 2.368 122.752 120.400 -0.027 0.000 2.450 140 K HA 0.418 4.738 4.320 -0.000 0.000 0.206 140 K C 0.623 177.204 176.600 -0.032 0.000 1.148 140 K CA 0.718 56.989 56.287 -0.027 0.000 1.014 140 K CB 1.220 33.711 32.500 -0.015 0.000 0.966 140 K HN 1.486 nan 8.250 nan 0.000 0.566 141 G N -0.483 108.295 108.800 -0.036 0.000 2.627 141 G HA2 0.256 4.216 3.960 -0.000 0.000 0.680 141 G HA3 0.256 4.216 3.960 -0.000 0.000 0.680 141 G C 0.379 175.261 174.900 -0.031 0.000 1.341 141 G CA -0.072 45.004 45.100 -0.041 0.000 0.835 141 G HN 0.303 nan 8.290 nan 0.000 0.643 142 G N 0.192 108.970 108.800 -0.035 0.000 2.241 142 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.244 142 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.244 142 G C 0.386 175.274 174.900 -0.020 0.000 0.998 142 G CA 1.225 46.309 45.100 -0.027 0.000 0.621 142 G HN 1.364 nan 8.290 nan 0.000 0.519 143 E N 0.869 121.062 120.200 -0.012 0.000 2.392 143 E HA 0.545 4.895 4.350 -0.000 0.000 0.256 143 E C 0.197 176.802 176.600 0.008 0.000 1.145 143 E CA 0.536 56.940 56.400 0.007 0.000 0.929 143 E CB 0.516 30.230 29.700 0.025 0.000 0.998 143 E HN 0.126 nan 8.360 nan 0.000 0.442 144 T N 1.241 115.813 114.554 0.030 0.000 2.770 144 T HA 0.399 4.748 4.350 -0.000 0.000 0.297 144 T C -0.691 174.106 174.700 0.162 0.000 0.997 144 T CA -0.671 61.458 62.100 0.047 0.000 0.949 144 T CB 0.441 69.288 68.868 -0.034 0.000 0.941 144 T HN 0.110 nan 8.240 nan 0.000 0.457 145 V N 5.178 125.181 119.914 0.149 0.000 2.427 145 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 145 V C -0.037 176.206 176.094 0.248 0.000 1.034 145 V CA -0.970 61.443 62.300 0.188 0.000 0.893 145 V CB 1.748 33.612 31.823 0.068 0.000 0.982 145 V HN 0.682 nan 8.190 nan 0.000 0.452 146 L N 5.559 126.958 121.223 0.293 0.000 2.329 146 L HA 0.782 5.122 4.340 -0.000 0.000 0.279 146 L C -1.057 176.022 176.870 0.347 0.000 1.014 146 L CA -0.455 54.506 54.840 0.203 0.000 0.814 146 L CB 1.871 43.797 42.059 -0.222 0.000 1.257 146 L HN 0.552 nan 8.230 nan 0.000 0.424 147 V N 4.826 124.910 119.914 0.284 0.000 2.623 147 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 147 V C -0.005 176.216 176.094 0.212 0.000 1.054 147 V CA -0.303 62.171 62.300 0.289 0.000 0.882 147 V CB 2.376 34.274 31.823 0.125 0.000 1.002 147 V HN 0.979 nan 8.190 nan 0.000 0.424 148 S N 5.388 121.252 115.700 0.274 0.000 2.652 148 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 148 S C 0.871 175.447 174.600 -0.040 0.000 1.243 148 S CA 0.011 58.224 58.200 0.021 0.000 0.999 148 S CB 1.480 64.714 63.200 0.056 0.000 0.973 148 S HN 2.589 nan 8.310 nan 0.000 0.544 149 A N -0.359 122.377 122.820 -0.140 0.000 2.704 149 A HA -0.118 4.201 4.320 -0.000 0.000 0.299 149 A C 1.588 179.107 177.584 -0.109 0.000 1.507 149 A CA 0.920 52.909 52.037 -0.081 0.000 0.776 149 A CB -2.251 16.755 19.000 0.009 0.000 1.027 149 A HN 1.996 nan 8.150 nan 0.000 0.475 150 A N -0.895 121.809 122.820 -0.194 0.000 2.032 150 A HA 0.184 4.504 4.320 -0.000 0.000 0.221 150 A C 2.170 179.653 177.584 -0.167 0.000 1.165 150 A CA 2.038 53.994 52.037 -0.134 0.000 0.645 150 A CB -0.499 18.390 19.000 -0.184 0.000 0.807 150 A HN 2.227 nan 8.150 nan 0.000 0.453 151 A N -0.786 121.923 122.820 -0.185 0.000 2.345 151 A HA 0.518 4.837 4.320 -0.000 0.000 0.225 151 A C 1.270 178.814 177.584 -0.066 0.000 1.243 151 A CA 0.594 52.559 52.037 -0.120 0.000 0.875 151 A CB -0.660 18.249 19.000 -0.151 0.000 0.929 151 A HN 0.662 nan 8.150 nan 0.000 0.502 152 G N -2.026 106.745 108.800 -0.049 0.000 2.621 152 G HA2 0.419 4.378 3.960 -0.000 0.000 0.271 152 G HA3 0.419 4.378 3.960 -0.000 0.000 0.271 152 G C 1.204 176.125 174.900 0.035 0.000 1.236 152 G CA 0.093 45.184 45.100 -0.014 0.000 0.958 152 G HN 0.507 nan 8.290 nan 0.000 0.512 153 A N -1.036 121.819 122.820 0.059 0.000 1.883 153 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 153 A C 2.518 180.158 177.584 0.093 0.000 1.186 153 A CA 2.261 54.352 52.037 0.090 0.000 0.624 153 A CB -0.740 18.322 19.000 0.103 0.000 0.822 153 A HN 0.507 nan 8.150 nan 0.000 0.444 154 V N -0.364 119.606 119.914 0.092 0.000 2.283 154 V HA -0.089 4.030 4.120 -0.000 0.000 0.243 154 V C 2.875 178.941 176.094 -0.046 0.000 1.039 154 V CA 1.826 64.169 62.300 0.072 0.000 1.016 154 V CB -1.556 30.366 31.823 0.165 0.000 0.650 154 V HN 0.601 nan 8.190 nan 0.000 0.449 155 G N 0.474 109.250 108.800 -0.039 0.000 2.469 155 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 155 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 155 G C 1.905 176.839 174.900 0.057 0.000 1.150 155 G CA 1.662 46.726 45.100 -0.060 0.000 0.763 155 G HN 0.638 nan 8.290 nan 0.000 0.561 156 S N 0.099 115.850 115.700 0.086 0.000 2.382 156 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 156 S C 2.275 176.966 174.600 0.152 0.000 1.027 156 S CA 1.617 59.915 58.200 0.163 0.000 0.991 156 S CB -0.448 62.857 63.200 0.174 0.000 0.823 156 S HN 0.130 nan 8.310 nan 0.000 0.469 157 V N 1.486 121.442 119.914 0.071 0.000 2.379 157 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 157 V C 2.690 178.743 176.094 -0.068 0.000 1.044 157 V CA 1.323 63.643 62.300 0.033 0.000 1.036 157 V CB -0.723 31.138 31.823 0.062 0.000 0.664 157 V HN 0.445 nan 8.190 nan 0.000 0.453 158 V N 1.257 121.069 119.914 -0.170 0.000 2.252 158 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 158 V C 2.673 178.604 176.094 -0.272 0.000 1.056 158 V CA 2.459 64.568 62.300 -0.317 0.000 1.022 158 V CB -1.482 29.945 31.823 -0.659 0.000 0.641 158 V HN 0.610 nan 8.190 nan 0.000 0.445 159 G N -1.424 107.232 108.800 -0.240 0.000 2.422 159 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 159 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 159 G C 1.498 176.120 174.900 -0.464 0.000 1.146 159 G CA 0.749 45.480 45.100 -0.615 0.000 0.769 159 G HN 0.576 nan 8.290 nan 0.000 0.547 160 Q N -0.413 119.264 119.800 -0.205 0.000 2.123 160 Q HA 0.119 4.459 4.340 -0.000 0.000 0.199 160 Q C 2.561 178.377 176.000 -0.307 0.000 0.966 160 Q CA 0.613 56.298 55.803 -0.196 0.000 0.845 160 Q CB -0.059 28.628 28.738 -0.085 0.000 0.907 160 Q HN 0.515 nan 8.270 nan 0.000 0.439 161 I N 0.603 120.981 120.570 -0.319 0.000 2.353 161 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 161 I C 2.393 178.292 176.117 -0.363 0.000 1.119 161 I CA 0.673 61.711 61.300 -0.436 0.000 1.417 161 I CB -0.326 37.468 38.000 -0.343 0.000 1.078 161 I HN 0.127 nan 8.210 nan 0.000 0.421 162 A N 0.883 123.524 122.820 -0.298 0.000 1.908 162 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 162 A C 2.283 179.720 177.584 -0.246 0.000 1.181 162 A CA 1.534 53.420 52.037 -0.250 0.000 0.627 162 A CB -0.330 18.520 19.000 -0.250 0.000 0.818 162 A HN 0.170 nan 8.150 nan 0.000 0.445 163 K N -0.138 120.095 120.400 -0.279 0.000 2.097 163 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 163 K C 1.838 178.307 176.600 -0.218 0.000 1.049 163 K CA 1.591 57.738 56.287 -0.233 0.000 0.933 163 K CB -0.839 31.524 32.500 -0.228 0.000 0.717 163 K HN 0.659 nan 8.250 nan 0.000 0.442 164 L N -0.840 120.211 121.223 -0.287 0.000 2.376 164 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 164 L C 1.310 178.049 176.870 -0.218 0.000 1.133 164 L CA 1.490 56.157 54.840 -0.289 0.000 0.816 164 L CB -0.311 41.462 42.059 -0.477 0.000 0.933 164 L HN -0.208 nan 8.230 nan 0.000 0.449 165 K N 1.053 121.327 120.400 -0.210 0.000 2.417 165 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 165 K C 1.227 177.761 176.600 -0.109 0.000 1.023 165 K CA 0.551 56.751 56.287 -0.145 0.000 1.122 165 K CB -0.088 32.323 32.500 -0.150 0.000 0.850 165 K HN 0.540 nan 8.250 nan 0.000 0.521 166 G N 1.365 110.097 108.800 -0.114 0.000 2.160 166 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 166 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 166 G C 0.298 175.150 174.900 -0.081 0.000 1.022 166 G CA 0.193 45.241 45.100 -0.087 0.000 0.741 166 G HN 0.302 nan 8.290 nan 0.000 0.508 167 C N -0.236 119.003 119.300 -0.101 0.000 2.335 167 C HA 0.732 5.191 4.460 -0.000 0.000 0.363 167 C C 0.879 175.815 174.990 -0.092 0.000 1.198 167 C CA -0.810 58.157 59.018 -0.085 0.000 2.279 167 C CB 1.606 29.290 27.740 -0.092 0.000 2.334 167 C HN 0.584 nan 8.230 nan 0.000 0.559 168 K N 1.135 121.498 120.400 -0.063 0.000 2.201 168 K HA 0.622 4.942 4.320 -0.000 0.000 0.278 168 K C -1.407 175.159 176.600 -0.057 0.000 1.027 168 K CA -0.172 56.082 56.287 -0.055 0.000 0.909 168 K CB 0.697 33.178 32.500 -0.031 0.000 1.062 168 K HN 0.561 nan 8.250 nan 0.000 0.465 169 V N 4.487 124.338 119.914 -0.105 0.000 2.540 169 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 169 V C -0.710 175.367 176.094 -0.029 0.000 1.035 169 V CA -0.967 61.232 62.300 -0.168 0.000 0.873 169 V CB 1.818 33.320 31.823 -0.534 0.000 0.992 169 V HN 0.525 nan 8.190 nan 0.000 0.428 170 V N 3.070 123.054 119.914 0.116 0.000 2.487 170 V HA 0.824 4.943 4.120 -0.000 0.000 0.298 170 V C 0.514 176.766 176.094 0.263 0.000 1.028 170 V CA -0.334 62.121 62.300 0.259 0.000 0.860 170 V CB 1.910 33.977 31.823 0.407 0.000 0.991 170 V HN 0.990 nan 8.190 nan 0.000 0.427 171 G N 2.782 111.754 108.800 0.286 0.000 2.470 171 G HA2 0.670 4.630 3.960 -0.000 0.000 0.320 171 G HA3 0.670 4.630 3.960 -0.000 0.000 0.320 171 G C -0.520 174.136 174.900 -0.406 0.000 1.245 171 G CA -0.448 44.711 45.100 0.099 0.000 0.935 171 G HN 1.067 nan 8.290 nan 0.000 0.476 172 A N 1.383 123.850 122.820 -0.588 0.000 2.280 172 A HA 0.840 5.160 4.320 -0.000 0.000 0.320 172 A C 0.414 177.241 177.584 -1.262 0.000 1.366 172 A CA 0.007 51.343 52.037 -1.170 0.000 0.938 172 A CB 0.544 19.029 19.000 -0.858 0.000 1.157 172 A HN 1.578 nan 8.150 nan 0.000 0.536 173 A N 1.537 123.708 122.820 -1.081 0.000 2.346 173 A HA 0.752 5.072 4.320 -0.000 0.000 0.313 173 A C 0.901 178.168 177.584 -0.528 0.000 1.140 173 A CA -0.143 51.441 52.037 -0.755 0.000 0.826 173 A CB 1.068 19.810 19.000 -0.431 0.000 1.332 173 A HN 1.399 nan 8.150 nan 0.000 0.457 174 G N -0.389 108.325 108.800 -0.144 0.000 3.284 174 G HA2 0.423 4.383 3.960 -0.000 0.000 0.236 174 G HA3 0.423 4.383 3.960 -0.000 0.000 0.236 174 G C 0.335 175.249 174.900 0.024 0.000 1.158 174 G CA 0.891 46.059 45.100 0.113 0.000 0.774 174 G HN 1.567 nan 8.290 nan 0.000 0.545 175 S N -1.645 114.030 115.700 -0.042 0.000 2.588 175 S HA 0.342 4.812 4.470 -0.000 0.000 0.269 175 S C -0.307 174.266 174.600 -0.045 0.000 1.157 175 S CA -0.586 57.592 58.200 -0.036 0.000 0.824 175 S CB 1.614 64.779 63.200 -0.058 0.000 1.126 175 S HN -0.145 nan 8.310 nan 0.000 0.464 176 D N 1.084 121.468 120.400 -0.026 0.000 2.144 176 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 176 D C 1.629 177.907 176.300 -0.037 0.000 0.978 176 D CA 1.510 55.497 54.000 -0.022 0.000 0.833 176 D CB -0.163 40.633 40.800 -0.007 0.000 0.961 176 D HN 0.825 nan 8.370 nan 0.000 0.470 177 E N 1.063 121.234 120.200 -0.048 0.000 2.110 177 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 177 E C 1.645 178.207 176.600 -0.064 0.000 0.988 177 E CA 0.974 57.340 56.400 -0.057 0.000 0.804 177 E CB 0.154 29.809 29.700 -0.075 0.000 0.745 177 E HN 0.136 nan 8.360 nan 0.000 0.458 178 K N 0.106 120.452 120.400 -0.090 0.000 2.097 178 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 178 K C 2.112 178.653 176.600 -0.099 0.000 1.049 178 K CA 0.989 57.215 56.287 -0.102 0.000 0.933 178 K CB -0.017 32.391 32.500 -0.153 0.000 0.717 178 K HN 0.200 nan 8.250 nan 0.000 0.442 179 I N 1.375 121.883 120.570 -0.103 0.000 2.163 179 I HA -0.246 3.923 4.170 -0.000 0.000 0.243 179 I C 2.483 178.550 176.117 -0.083 0.000 1.085 179 I CA 1.367 62.604 61.300 -0.106 0.000 1.347 179 I CB -1.512 36.456 38.000 -0.054 0.000 1.044 179 I HN 0.101 nan 8.210 nan 0.000 0.408 180 A N 0.014 122.806 122.820 -0.046 0.000 1.883 180 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 180 A C 2.408 179.969 177.584 -0.039 0.000 1.186 180 A CA 1.789 53.807 52.037 -0.033 0.000 0.624 180 A CB -1.250 17.741 19.000 -0.016 0.000 0.822 180 A HN 0.473 nan 8.150 nan 0.000 0.444 181 Y N 0.588 120.796 120.300 -0.154 0.000 2.128 181 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 181 Y C 1.997 177.777 175.900 -0.200 0.000 1.154 181 Y CA 1.954 59.950 58.100 -0.174 0.000 1.149 181 Y CB -0.430 37.904 38.460 -0.211 0.000 0.976 181 Y HN 0.221 nan 8.280 nan 0.000 0.505 182 L N 0.066 121.083 121.223 -0.343 0.000 2.042 182 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 182 L C 2.477 179.154 176.870 -0.321 0.000 1.076 182 L CA 1.850 56.328 54.840 -0.603 0.000 0.749 182 L CB -0.566 40.994 42.059 -0.832 0.000 0.893 182 L HN 0.155 nan 8.230 nan 0.000 0.432 183 K N -0.493 119.798 120.400 -0.183 0.000 2.097 183 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 183 K C 2.187 178.731 176.600 -0.094 0.000 1.050 183 K CA 1.242 57.487 56.287 -0.070 0.000 0.938 183 K CB -0.073 32.401 32.500 -0.044 0.000 0.718 183 K HN 0.106 nan 8.250 nan 0.000 0.442 184 Q N 1.398 121.101 119.800 -0.163 0.000 2.167 184 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 184 Q C 1.656 177.539 176.000 -0.196 0.000 0.970 184 Q CA 1.219 56.925 55.803 -0.161 0.000 0.855 184 Q CB -0.056 28.585 28.738 -0.161 0.000 0.911 184 Q HN 0.542 nan 8.270 nan 0.000 0.438 185 I N -4.891 115.501 120.570 -0.297 0.000 3.684 185 I HA 0.427 4.597 4.170 -0.000 0.000 0.304 185 I C 1.034 177.115 176.117 -0.060 0.000 1.278 185 I CA 0.737 61.900 61.300 -0.228 0.000 1.272 185 I CB 0.123 37.901 38.000 -0.369 0.000 1.029 185 I HN 0.199 nan 8.210 nan 0.000 0.458 186 G N 0.855 109.650 108.800 -0.008 0.000 2.205 186 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.180 186 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.180 186 G C 0.034 174.982 174.900 0.079 0.000 1.004 186 G CA -0.578 44.533 45.100 0.019 0.000 0.670 186 G HN 0.341 nan 8.290 nan 0.000 0.496 187 F N 1.997 121.878 119.950 -0.116 0.000 2.572 187 F HA 0.214 4.741 4.527 -0.000 0.000 0.370 187 F C 1.652 177.420 175.800 -0.052 0.000 1.103 187 F CA 0.218 58.169 58.000 -0.082 0.000 1.286 187 F CB 0.650 39.598 39.000 -0.087 0.000 1.105 187 F HN 0.023 nan 8.300 nan 0.000 0.583 188 D N 2.075 122.524 120.400 0.081 0.000 2.149 188 D HA 0.047 4.687 4.640 -0.000 0.000 0.201 188 D C 0.411 176.771 176.300 0.099 0.000 0.972 188 D CA 0.938 54.974 54.000 0.059 0.000 0.835 188 D CB 0.268 41.078 40.800 0.017 0.000 0.966 188 D HN 0.432 nan 8.370 nan 0.000 0.476 189 A N -0.141 122.773 122.820 0.158 0.000 2.572 189 A HA 0.714 5.034 4.320 -0.000 0.000 0.295 189 A C -1.592 176.115 177.584 0.206 0.000 1.072 189 A CA -0.230 51.910 52.037 0.173 0.000 0.691 189 A CB 2.273 21.387 19.000 0.190 0.000 1.291 189 A HN 0.092 nan 8.150 nan 0.000 0.404 190 A N 0.530 123.447 122.820 0.162 0.000 2.555 190 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 190 A C -1.079 176.566 177.584 0.101 0.000 1.060 190 A CA -0.361 51.700 52.037 0.040 0.000 0.710 190 A CB 0.557 19.506 19.000 -0.086 0.000 1.282 190 A HN 2.089 nan 8.150 nan 0.000 0.399 191 F N 0.430 120.373 119.950 -0.013 0.000 2.613 191 F HA 0.717 5.244 4.527 -0.000 0.000 0.314 191 F C -0.371 175.406 175.800 -0.038 0.000 1.075 191 F CA -1.289 56.710 58.000 -0.002 0.000 0.945 191 F CB 1.551 40.578 39.000 0.045 0.000 1.310 191 F HN 0.398 nan 8.300 nan 0.000 0.467 192 N N 2.413 121.231 118.700 0.197 0.000 2.448 192 N HA 0.046 4.785 4.740 -0.000 0.000 0.250 192 N C 0.566 176.295 175.510 0.364 0.000 1.136 192 N CA -0.465 52.665 53.050 0.133 0.000 0.953 192 N CB -0.007 38.550 38.487 0.117 0.000 1.251 192 N HN 0.908 nan 8.380 nan 0.000 0.502 193 Y N 1.146 121.547 120.300 0.169 0.000 2.639 193 Y HA 0.052 4.602 4.550 -0.000 0.000 0.297 193 Y C 0.962 176.969 175.900 0.178 0.000 1.151 193 Y CA -0.031 58.254 58.100 0.308 0.000 1.335 193 Y CB 0.159 38.812 38.460 0.322 0.000 0.994 193 Y HN 0.242 nan 8.280 nan 0.000 0.548 194 K N 0.752 121.377 120.400 0.374 0.000 2.352 194 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 194 K C 1.549 178.219 176.600 0.116 0.000 1.038 194 K CA 1.146 57.521 56.287 0.147 0.000 1.023 194 K CB 0.376 32.934 32.500 0.097 0.000 0.840 194 K HN 0.472 nan 8.250 nan 0.000 0.519 195 T N -3.317 111.324 114.554 0.146 0.000 2.969 195 T HA 0.134 4.484 4.350 -0.000 0.000 0.258 195 T C 0.571 175.331 174.700 0.099 0.000 0.962 195 T CA -0.368 61.791 62.100 0.098 0.000 0.903 195 T CB 0.103 69.016 68.868 0.077 0.000 1.177 195 T HN -0.123 nan 8.240 nan 0.000 0.511 196 V N 3.734 123.735 119.914 0.144 0.000 2.694 196 V HA 0.128 4.247 4.120 -0.000 0.000 0.306 196 V C 1.673 177.802 176.094 0.059 0.000 1.054 196 V CA 0.438 62.799 62.300 0.103 0.000 1.161 196 V CB 0.603 32.501 31.823 0.124 0.000 0.916 196 V HN 0.549 nan 8.190 nan 0.000 0.490 197 N N 4.062 122.777 118.700 0.025 0.000 2.104 197 N HA -0.102 4.637 4.740 -0.000 0.000 0.190 197 N C 0.650 176.160 175.510 -0.000 0.000 1.024 197 N CA 1.711 54.767 53.050 0.011 0.000 0.853 197 N CB 0.061 38.548 38.487 0.000 0.000 1.008 197 N HN 0.683 nan 8.380 nan 0.000 0.424 198 S N -0.674 115.013 115.700 -0.021 0.000 2.707 198 S HA 0.315 4.785 4.470 -0.000 0.000 0.303 198 S C 0.472 175.026 174.600 -0.077 0.000 1.132 198 S CA -0.779 57.397 58.200 -0.040 0.000 1.046 198 S CB 0.598 63.768 63.200 -0.050 0.000 1.004 198 S HN 0.213 nan 8.310 nan 0.000 0.483 199 L N 4.816 126.009 121.223 -0.050 0.000 2.083 199 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 199 L C 2.240 179.006 176.870 -0.173 0.000 1.083 199 L CA 2.001 56.796 54.840 -0.076 0.000 0.752 199 L CB -0.606 41.450 42.059 -0.005 0.000 0.899 199 L HN 0.724 nan 8.230 nan 0.000 0.433 200 E N -0.088 120.034 120.200 -0.130 0.000 2.051 200 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 200 E C 2.075 178.600 176.600 -0.125 0.000 0.991 200 E CA 1.312 57.640 56.400 -0.120 0.000 0.799 200 E CB -0.121 29.528 29.700 -0.085 0.000 0.748 200 E HN 0.562 nan 8.360 nan 0.000 0.449 201 E N 0.416 120.542 120.200 -0.124 0.000 2.106 201 E HA -0.089 4.260 4.350 -0.000 0.000 0.192 201 E C 1.968 178.459 176.600 -0.181 0.000 0.984 201 E CA 0.874 57.203 56.400 -0.118 0.000 0.806 201 E CB -0.273 29.373 29.700 -0.090 0.000 0.750 201 E HN 0.203 nan 8.360 nan 0.000 0.458 202 A N 1.199 123.832 122.820 -0.313 0.000 1.902 202 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 202 A C 2.387 179.649 177.584 -0.537 0.000 1.181 202 A CA 1.056 52.747 52.037 -0.577 0.000 0.623 202 A CB -0.688 17.637 19.000 -1.124 0.000 0.818 202 A HN 0.174 nan 8.150 nan 0.000 0.443 203 L N -0.698 120.293 121.223 -0.387 0.000 2.056 203 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 203 L C 2.595 179.525 176.870 0.099 0.000 1.078 203 L CA 1.649 56.477 54.840 -0.020 0.000 0.749 203 L CB -0.402 41.659 42.059 0.003 0.000 0.901 203 L HN 0.335 nan 8.230 nan 0.000 0.433 204 K N 0.078 120.472 120.400 -0.010 0.000 2.057 204 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 204 K C 2.180 178.764 176.600 -0.027 0.000 1.049 204 K CA 1.329 57.607 56.287 -0.015 0.000 0.931 204 K CB -0.141 32.336 32.500 -0.039 0.000 0.714 204 K HN 0.183 nan 8.250 nan 0.000 0.440 205 K N 1.010 121.383 120.400 -0.044 0.000 2.026 205 K HA -0.126 4.193 4.320 -0.000 0.000 0.208 205 K C 2.145 178.749 176.600 0.007 0.000 1.048 205 K CA 1.305 57.574 56.287 -0.030 0.000 0.929 205 K CB -0.119 32.352 32.500 -0.048 0.000 0.713 205 K HN 0.111 nan 8.250 nan 0.000 0.439 206 A N 0.101 122.952 122.820 0.051 0.000 1.972 206 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 206 A C 1.127 178.757 177.584 0.075 0.000 1.169 206 A CA 1.549 53.670 52.037 0.139 0.000 0.635 206 A CB -0.099 19.096 19.000 0.324 0.000 0.810 206 A HN 0.274 nan 8.150 nan 0.000 0.446 207 S N -1.678 114.014 115.700 -0.013 0.000 2.446 207 S HA 0.469 4.939 4.470 -0.000 0.000 0.230 207 S C -2.538 171.946 174.600 -0.195 0.000 1.051 207 S CA -0.899 57.181 58.200 -0.200 0.000 1.113 207 S CB 1.096 63.934 63.200 -0.604 0.000 1.184 207 S HN 0.003 nan 8.310 nan 0.000 0.435 208 P HA -0.031 nan 4.420 nan 0.000 0.218 208 P C 0.456 177.696 177.300 -0.099 0.000 1.148 208 P CA 0.988 64.037 63.100 -0.086 0.000 0.822 208 P CB 0.154 31.819 31.700 -0.059 0.000 0.784 209 D N -1.362 118.962 120.400 -0.127 0.000 2.340 209 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 209 D C 1.344 177.558 176.300 -0.143 0.000 1.039 209 D CA 0.879 54.814 54.000 -0.109 0.000 0.866 209 D CB -0.099 40.648 40.800 -0.088 0.000 0.913 209 D HN 0.105 nan 8.370 nan 0.000 0.523 210 G N 0.042 108.689 108.800 -0.256 0.000 2.660 210 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.247 210 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.247 210 G C -1.210 173.379 174.900 -0.519 0.000 1.328 210 G CA -0.951 43.980 45.100 -0.281 0.000 0.884 210 G HN 0.144 nan 8.290 nan 0.000 0.531 211 Y N 0.335 120.657 120.300 0.037 0.000 2.409 211 Y HA 0.495 5.045 4.550 -0.001 0.000 0.343 211 Y C 1.226 177.173 175.900 0.077 0.000 0.973 211 Y CA -0.613 57.524 58.100 0.062 0.000 1.064 211 Y CB 2.044 40.550 38.460 0.078 0.000 1.207 211 Y HN 0.520 nan 8.280 nan 0.000 0.452 212 D N 1.178 121.701 120.400 0.206 0.000 2.137 212 D HA 0.019 4.658 4.640 -0.000 0.000 0.202 212 D C -0.230 176.184 176.300 0.191 0.000 0.970 212 D CA 1.309 55.406 54.000 0.161 0.000 0.837 212 D CB 0.356 41.221 40.800 0.109 0.000 0.981 212 D HN 0.354 nan 8.370 nan 0.000 0.475 213 C N 0.149 119.589 119.300 0.233 0.000 2.797 213 C HA 0.435 4.895 4.460 -0.000 0.000 0.306 213 C C -0.884 174.303 174.990 0.328 0.000 1.207 213 C CA -1.107 58.051 59.018 0.233 0.000 1.507 213 C CB 1.264 29.109 27.740 0.175 0.000 2.028 213 C HN 0.253 nan 8.230 nan 0.000 0.475 214 Y N 1.706 122.097 120.300 0.153 0.000 2.332 214 Y HA 0.562 5.112 4.550 -0.000 0.000 0.326 214 Y C -1.166 174.859 175.900 0.207 0.000 0.978 214 Y CA -1.937 56.257 58.100 0.157 0.000 1.205 214 Y CB 0.604 39.133 38.460 0.115 0.000 1.131 214 Y HN 0.721 nan 8.280 nan 0.000 0.462 215 F N 6.682 126.604 119.950 -0.047 0.000 2.405 215 F HA 0.266 4.792 4.527 -0.000 0.000 0.358 215 F C -0.074 175.452 175.800 -0.458 0.000 1.151 215 F CA -0.352 57.563 58.000 -0.141 0.000 1.161 215 F CB 0.205 39.213 39.000 0.013 0.000 1.245 215 F HN 0.528 nan 8.300 nan 0.000 0.545 216 D N 4.755 124.779 120.400 -0.627 0.000 2.313 216 D HA 0.152 4.791 4.640 -0.000 0.000 0.239 216 D C 0.172 176.401 176.300 -0.118 0.000 1.142 216 D CA 0.023 53.653 54.000 -0.615 0.000 0.847 216 D CB 0.635 41.054 40.800 -0.635 0.000 1.082 216 D HN 0.483 nan 8.370 nan 0.000 0.480 217 N N 2.468 121.189 118.700 0.035 0.000 2.227 217 N HA 0.003 4.743 4.740 -0.000 0.000 0.196 217 N C 1.379 176.876 175.510 -0.021 0.000 1.142 217 N CA 0.399 53.491 53.050 0.071 0.000 0.887 217 N CB 1.091 39.663 38.487 0.141 0.000 1.022 217 N HN 0.435 nan 8.380 nan 0.000 0.500 218 V N -3.357 116.553 119.914 -0.006 0.000 3.307 218 V HA 0.488 4.607 4.120 -0.000 0.000 0.244 218 V C 1.252 177.328 176.094 -0.031 0.000 1.196 218 V CA 0.763 63.028 62.300 -0.060 0.000 1.132 218 V CB -0.253 31.520 31.823 -0.084 0.000 0.875 218 V HN 0.188 nan 8.190 nan 0.000 0.468 219 G N 0.581 109.436 108.800 0.092 0.000 2.575 219 G HA2 0.197 4.157 3.960 -0.000 0.000 0.267 219 G HA3 0.197 4.157 3.960 -0.000 0.000 0.267 219 G C 1.101 176.080 174.900 0.133 0.000 1.264 219 G CA 0.529 45.697 45.100 0.113 0.000 0.935 219 G HN 2.276 nan 8.290 nan 0.000 0.568 220 G N -1.432 107.420 108.800 0.086 0.000 2.581 220 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.291 220 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.291 220 G C 0.856 175.814 174.900 0.097 0.000 1.277 220 G CA 1.529 46.673 45.100 0.073 0.000 0.959 220 G HN 1.753 nan 8.290 nan 0.000 0.554 221 E N -0.583 119.663 120.200 0.076 0.000 2.085 221 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 221 E C 2.154 178.810 176.600 0.093 0.000 0.994 221 E CA 1.913 58.352 56.400 0.065 0.000 0.801 221 E CB -0.223 29.501 29.700 0.041 0.000 0.743 221 E HN 0.463 nan 8.360 nan 0.000 0.453 222 F N 0.785 120.737 119.950 0.004 0.000 2.095 222 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 222 F C 2.043 177.868 175.800 0.042 0.000 1.104 222 F CA 1.253 59.270 58.000 0.029 0.000 1.232 222 F CB -0.265 38.766 39.000 0.052 0.000 0.987 222 F HN 0.102 nan 8.300 nan 0.000 0.475 223 L N 1.280 122.701 121.223 0.329 0.000 2.012 223 L HA -0.273 4.066 4.340 -0.000 0.000 0.210 223 L C 2.016 178.924 176.870 0.064 0.000 1.073 223 L CA 2.066 57.075 54.840 0.281 0.000 0.748 223 L CB -1.334 40.926 42.059 0.334 0.000 0.891 223 L HN 0.106 nan 8.230 nan 0.000 0.431 224 N N -0.612 118.117 118.700 0.048 0.000 2.104 224 N HA -0.175 4.564 4.740 -0.000 0.000 0.190 224 N C 1.739 177.212 175.510 -0.062 0.000 1.024 224 N CA 2.035 55.089 53.050 0.006 0.000 0.853 224 N CB -0.905 37.589 38.487 0.013 0.000 1.008 224 N HN 0.463 nan 8.380 nan 0.000 0.424 225 T N 0.855 115.330 114.554 -0.132 0.000 2.821 225 T HA -0.015 4.334 4.350 -0.000 0.000 0.267 225 T C 2.139 176.681 174.700 -0.264 0.000 1.046 225 T CA 0.610 62.591 62.100 -0.199 0.000 1.139 225 T CB -0.229 68.484 68.868 -0.260 0.000 0.871 225 T HN -0.006 nan 8.240 nan 0.000 0.454 226 V N 1.817 121.501 119.914 -0.385 0.000 2.407 226 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 226 V C 2.465 178.448 176.094 -0.186 0.000 1.055 226 V CA 1.242 63.290 62.300 -0.420 0.000 1.049 226 V CB -0.771 30.617 31.823 -0.726 0.000 0.662 226 V HN 0.479 nan 8.190 nan 0.000 0.455 227 L N 1.065 122.232 121.223 -0.092 0.000 2.043 227 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 227 L C 2.671 179.536 176.870 -0.009 0.000 1.075 227 L CA 2.089 56.922 54.840 -0.013 0.000 0.752 227 L CB -0.992 41.077 42.059 0.016 0.000 0.891 227 L HN 0.603 nan 8.230 nan 0.000 0.432 228 S N -1.115 114.566 115.700 -0.032 0.000 2.469 228 S HA -0.150 4.319 4.470 -0.000 0.000 0.238 228 S C 1.667 176.267 174.600 0.000 0.000 0.998 228 S CA 0.656 58.844 58.200 -0.020 0.000 0.957 228 S CB -0.132 63.045 63.200 -0.038 0.000 0.764 228 S HN 0.482 nan 8.310 nan 0.000 0.514 229 Q N 0.025 119.835 119.800 0.016 0.000 2.282 229 Q HA 0.341 4.681 4.340 -0.000 0.000 0.206 229 Q C 0.080 176.183 176.000 0.171 0.000 0.878 229 Q CA 0.051 55.913 55.803 0.099 0.000 0.944 229 Q CB -0.054 28.785 28.738 0.168 0.000 1.100 229 Q HN 0.517 nan 8.270 nan 0.000 0.509 230 M N 1.263 120.933 119.600 0.117 0.000 2.243 230 M HA 0.144 4.624 4.480 -0.000 0.000 0.341 230 M C 0.475 176.831 176.300 0.093 0.000 1.130 230 M CA 0.302 55.688 55.300 0.143 0.000 1.162 230 M CB 0.241 32.908 32.600 0.112 0.000 1.497 230 M HN -0.151 nan 8.290 nan 0.000 0.456 231 K N 0.864 121.324 120.400 0.101 0.000 2.168 231 K HA 0.147 4.467 4.320 -0.000 0.000 0.258 231 K C -0.646 175.981 176.600 0.045 0.000 1.010 231 K CA -0.710 55.616 56.287 0.065 0.000 0.929 231 K CB 0.404 32.952 32.500 0.080 0.000 0.998 231 K HN 0.465 nan 8.250 nan 0.000 0.479 232 D N 0.753 121.151 120.400 -0.003 0.000 2.488 232 D HA -0.021 4.618 4.640 -0.000 0.000 0.238 232 D C -0.053 176.214 176.300 -0.055 0.000 1.138 232 D CA 0.696 54.583 54.000 -0.189 0.000 0.873 232 D CB -0.087 40.529 40.800 -0.308 0.000 1.183 232 D HN 0.445 nan 8.370 nan 0.000 0.458 233 F N -1.298 118.679 119.950 0.044 0.000 2.884 233 F HA -0.167 4.360 4.527 -0.000 0.000 0.294 233 F C 1.301 177.135 175.800 0.056 0.000 0.723 233 F CA 0.495 58.520 58.000 0.042 0.000 1.294 233 F CB -1.986 37.033 39.000 0.032 0.000 1.551 233 F HN 0.396 nan 8.300 nan 0.000 0.363 234 G N 0.711 109.611 108.800 0.167 0.000 2.491 234 G HA2 0.372 4.332 3.960 -0.000 0.000 0.238 234 G HA3 0.372 4.332 3.960 -0.000 0.000 0.238 234 G C -0.249 174.743 174.900 0.154 0.000 1.277 234 G CA -0.313 44.883 45.100 0.161 0.000 0.851 234 G HN 0.172 nan 8.290 nan 0.000 0.573 235 K N 0.584 121.076 120.400 0.153 0.000 2.244 235 K HA 0.554 4.873 4.320 -0.000 0.000 0.260 235 K C -0.954 175.734 176.600 0.146 0.000 0.951 235 K CA -0.661 55.706 56.287 0.132 0.000 0.826 235 K CB 1.125 33.689 32.500 0.106 0.000 1.108 235 K HN 0.201 nan 8.250 nan 0.000 0.433 236 I N 3.477 124.125 120.570 0.129 0.000 2.382 236 I HA 0.401 4.570 4.170 -0.000 0.000 0.286 236 I C -0.508 175.631 176.117 0.036 0.000 1.002 236 I CA -0.474 60.899 61.300 0.122 0.000 1.135 236 I CB 1.826 39.935 38.000 0.182 0.000 1.288 236 I HN 0.690 nan 8.210 nan 0.000 0.448 237 A N 7.604 130.390 122.820 -0.057 0.000 2.316 237 A HA 0.599 4.919 4.320 -0.000 0.000 0.311 237 A C -0.103 177.425 177.584 -0.095 0.000 1.339 237 A CA -0.442 51.546 52.037 -0.082 0.000 0.960 237 A CB -0.135 18.691 19.000 -0.290 0.000 1.152 237 A HN 0.544 nan 8.150 nan 0.000 0.547 238 I N 3.407 124.004 120.570 0.046 0.000 2.347 238 I HA 0.045 4.215 4.170 -0.000 0.000 0.294 238 I C 1.134 177.182 176.117 -0.115 0.000 1.090 238 I CA 0.117 61.401 61.300 -0.028 0.000 1.314 238 I CB 0.340 38.352 38.000 0.019 0.000 1.423 238 I HN 0.849 nan 8.210 nan 0.000 0.503 239 C N 5.155 124.323 119.300 -0.219 0.000 2.487 239 C HA 0.545 5.004 4.460 -0.000 0.000 0.311 239 C C 1.038 175.926 174.990 -0.170 0.000 1.367 239 C CA 0.667 59.443 59.018 -0.403 0.000 1.865 239 C CB 0.087 27.706 27.740 -0.201 0.000 2.277 239 C HN 0.843 nan 8.230 nan 0.000 0.521 240 G N -1.161 107.613 108.800 -0.043 0.000 2.649 240 G HA2 0.599 4.559 3.960 -0.000 0.000 0.290 240 G HA3 0.599 4.559 3.960 -0.000 0.000 0.290 240 G C -1.270 173.596 174.900 -0.057 0.000 1.426 240 G CA 0.318 45.444 45.100 0.043 0.000 0.794 240 G HN 0.935 nan 8.290 nan 0.000 0.483 241 A N 0.226 122.893 122.820 -0.256 0.000 3.365 241 A HA 0.494 4.814 4.320 -0.000 0.000 0.258 241 A C 0.959 178.001 177.584 -0.904 0.000 0.964 241 A CA -0.264 51.557 52.037 -0.360 0.000 0.988 241 A CB -0.051 18.906 19.000 -0.072 0.000 1.193 241 A HN 0.796 nan 8.150 nan 0.000 0.508 242 I N 1.064 121.138 120.570 -0.826 0.000 2.315 242 I HA -0.246 3.923 4.170 -0.000 0.000 0.251 242 I C 2.534 178.408 176.117 -0.404 0.000 1.125 242 I CA 2.613 63.469 61.300 -0.741 0.000 1.392 242 I CB 0.069 37.868 38.000 -0.336 0.000 1.065 242 I HN 0.580 nan 8.210 nan 0.000 0.424 243 S N -0.836 114.701 115.700 -0.271 0.000 2.507 243 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 243 S C 1.475 176.018 174.600 -0.095 0.000 0.988 243 S CA 0.882 58.987 58.200 -0.158 0.000 0.944 243 S CB -0.679 62.449 63.200 -0.120 0.000 0.762 243 S HN 0.407 nan 8.310 nan 0.000 0.526 244 V N -4.354 115.503 119.914 -0.095 0.000 3.398 244 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 244 V C 1.423 177.607 176.094 0.150 0.000 1.496 244 V CA -0.460 61.853 62.300 0.023 0.000 1.044 244 V CB -1.185 30.664 31.823 0.044 0.000 0.880 244 V HN 0.236 nan 8.190 nan 0.000 0.443 245 Y N 2.225 122.531 120.300 0.009 0.000 2.315 245 Y HA 0.024 4.574 4.550 -0.000 0.000 0.288 245 Y C 2.038 177.949 175.900 0.018 0.000 1.154 245 Y CA 1.183 59.295 58.100 0.020 0.000 1.229 245 Y CB -0.645 37.824 38.460 0.015 0.000 0.980 245 Y HN 0.432 nan 8.280 nan 0.000 0.540 246 N N 0.147 118.940 118.700 0.154 0.000 2.336 246 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 246 N C 0.364 175.916 175.510 0.069 0.000 1.113 246 N CA 0.259 53.359 53.050 0.083 0.000 0.858 246 N CB 0.148 38.651 38.487 0.027 0.000 0.970 246 N HN 0.505 nan 8.380 nan 0.000 0.471 247 R N -0.750 119.797 120.500 0.078 0.000 2.579 247 R HA 0.306 4.646 4.340 -0.000 0.000 0.386 247 R C 0.332 176.670 176.300 0.064 0.000 1.065 247 R CA -0.299 55.836 56.100 0.057 0.000 1.143 247 R CB -0.452 29.871 30.300 0.038 0.000 1.357 247 R HN -0.173 nan 8.270 nan 0.000 0.644 248 M N 1.597 121.244 119.600 0.079 0.000 2.358 248 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 248 M C 0.999 177.327 176.300 0.047 0.000 1.064 248 M CA 1.591 56.935 55.300 0.073 0.000 1.093 248 M CB -0.532 32.112 32.600 0.073 0.000 1.401 248 M HN 0.412 nan 8.290 nan 0.000 0.440 249 D N -0.837 119.586 120.400 0.039 0.000 2.350 249 D HA -0.061 4.579 4.640 -0.000 0.000 0.213 249 D C 0.236 176.551 176.300 0.024 0.000 1.031 249 D CA 0.333 54.348 54.000 0.026 0.000 0.861 249 D CB -0.009 40.803 40.800 0.020 0.000 0.926 249 D HN 0.376 nan 8.370 nan 0.000 0.520 250 Q N 0.727 120.545 119.800 0.029 0.000 3.180 250 Q HA 0.349 4.689 4.340 -0.000 0.000 0.317 250 Q C -0.688 175.328 176.000 0.027 0.000 0.824 250 Q CA -0.229 55.589 55.803 0.024 0.000 0.926 250 Q CB 1.586 30.337 28.738 0.021 0.000 1.487 250 Q HN 0.125 nan 8.270 nan 0.000 0.389 251 L N 2.314 123.555 121.223 0.030 0.000 2.452 251 L HA 0.380 4.720 4.340 -0.000 0.000 0.267 251 L C -1.410 175.476 176.870 0.027 0.000 1.188 251 L CA -1.431 53.429 54.840 0.033 0.000 0.821 251 L CB -0.022 42.061 42.059 0.040 0.000 1.102 251 L HN 0.234 nan 8.230 nan 0.000 0.470 252 P HA 0.320 nan 4.420 nan 0.000 0.277 252 P C -2.579 174.735 177.300 0.024 0.000 1.271 252 P CA -1.273 61.840 63.100 0.022 0.000 0.795 252 P CB -0.455 31.258 31.700 0.021 0.000 1.101 253 P HA 0.150 nan 4.420 nan 0.000 0.268 253 P C 0.478 177.793 177.300 0.026 0.000 1.208 253 P CA 0.247 63.358 63.100 0.020 0.000 0.777 253 P CB -0.018 31.691 31.700 0.014 0.000 0.875 254 G N 2.140 110.957 108.800 0.028 0.000 2.543 254 G HA2 0.442 4.402 3.960 -0.000 0.000 0.290 254 G HA3 0.442 4.402 3.960 -0.000 0.000 0.290 254 G C -2.370 172.550 174.900 0.033 0.000 1.310 254 G CA -1.045 44.076 45.100 0.035 0.000 1.025 254 G HN 0.403 nan 8.290 nan 0.000 0.502 255 P HA 0.151 nan 4.420 nan 0.000 0.271 255 P C -0.081 177.239 177.300 0.033 0.000 1.218 255 P CA -0.165 62.959 63.100 0.039 0.000 0.780 255 P CB 1.257 32.990 31.700 0.055 0.000 0.901 256 S N 2.844 118.559 115.700 0.025 0.000 2.509 256 S HA 0.114 4.584 4.470 -0.000 0.000 0.287 256 S C -1.393 173.229 174.600 0.037 0.000 1.248 256 S CA -1.022 57.192 58.200 0.023 0.000 1.089 256 S CB -0.327 62.880 63.200 0.011 0.000 0.900 256 S HN 0.250 nan 8.310 nan 0.000 0.496 257 P HA -0.069 nan 4.420 nan 0.000 0.218 257 P C 1.215 178.562 177.300 0.079 0.000 1.149 257 P CA 0.751 63.883 63.100 0.053 0.000 0.817 257 P CB 0.149 31.878 31.700 0.049 0.000 0.785 258 E N -0.401 119.844 120.200 0.075 0.000 2.110 258 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 258 E C 1.763 178.445 176.600 0.137 0.000 0.988 258 E CA 1.322 57.790 56.400 0.114 0.000 0.804 258 E CB -0.222 29.483 29.700 0.009 0.000 0.745 258 E HN 0.102 nan 8.360 nan 0.000 0.458 259 S N 0.253 115.994 115.700 0.070 0.000 2.368 259 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 259 S C 1.921 176.561 174.600 0.067 0.000 1.029 259 S CA 0.839 59.075 58.200 0.060 0.000 0.988 259 S CB -0.132 63.085 63.200 0.028 0.000 0.838 259 S HN 0.279 nan 8.310 nan 0.000 0.462 260 I N 1.215 121.822 120.570 0.062 0.000 2.226 260 I HA -0.175 3.994 4.170 -0.000 0.000 0.245 260 I C 2.015 178.150 176.117 0.030 0.000 1.100 260 I CA 1.182 62.510 61.300 0.047 0.000 1.374 260 I CB -0.362 37.667 38.000 0.049 0.000 1.057 260 I HN 0.247 nan 8.210 nan 0.000 0.413 261 I N -0.425 120.176 120.570 0.053 0.000 2.133 261 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 261 I C 2.425 178.483 176.117 -0.099 0.000 1.074 261 I CA 1.762 63.055 61.300 -0.011 0.000 1.342 261 I CB -0.540 37.473 38.000 0.021 0.000 1.053 261 I HN 0.097 nan 8.210 nan 0.000 0.404 262 Y N 0.947 121.218 120.300 -0.048 0.000 2.274 262 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 262 Y C 2.321 178.152 175.900 -0.115 0.000 1.145 262 Y CA 1.263 59.323 58.100 -0.067 0.000 1.203 262 Y CB -0.136 38.295 38.460 -0.048 0.000 0.984 262 Y HN 0.047 nan 8.280 nan 0.000 0.533 263 K N 0.058 120.460 120.400 0.003 0.000 2.393 263 K HA -0.005 4.315 4.320 -0.000 0.000 0.193 263 K C -0.055 176.407 176.600 -0.231 0.000 1.026 263 K CA 0.284 56.510 56.287 -0.102 0.000 1.064 263 K CB 0.171 32.650 32.500 -0.036 0.000 0.833 263 K HN 0.315 nan 8.250 nan 0.000 0.521 264 Q N 1.190 120.880 119.800 -0.183 0.000 2.452 264 Q HA -0.188 4.152 4.340 -0.000 0.000 0.318 264 Q C -0.770 175.187 176.000 -0.071 0.000 1.386 264 Q CA 0.315 56.016 55.803 -0.170 0.000 0.872 264 Q CB -1.891 26.656 28.738 -0.318 0.000 1.151 264 Q HN 0.362 nan 8.270 nan 0.000 0.417 265 L N 0.180 121.396 121.223 -0.011 0.000 2.453 265 L HA 0.394 4.734 4.340 -0.000 0.000 0.261 265 L C 0.771 177.687 176.870 0.077 0.000 1.179 265 L CA -0.109 54.760 54.840 0.049 0.000 0.813 265 L CB 0.594 42.688 42.059 0.059 0.000 1.110 265 L HN 0.153 nan 8.230 nan 0.000 0.466 266 R N 2.403 122.963 120.500 0.100 0.000 2.439 266 R HA 0.612 4.952 4.340 -0.000 0.000 0.310 266 R C -1.133 175.224 176.300 0.095 0.000 0.955 266 R CA -0.436 55.723 56.100 0.097 0.000 0.853 266 R CB 1.684 32.048 30.300 0.106 0.000 1.171 266 R HN 0.491 nan 8.270 nan 0.000 0.449 267 I N 1.764 122.386 120.570 0.087 0.000 2.404 267 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 267 I C -0.289 175.879 176.117 0.085 0.000 0.992 267 I CA -0.461 60.892 61.300 0.088 0.000 1.149 267 I CB 1.979 40.031 38.000 0.086 0.000 1.315 267 I HN 0.545 nan 8.210 nan 0.000 0.446 268 E N 4.388 124.645 120.200 0.095 0.000 2.263 268 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 268 E C -0.764 175.940 176.600 0.174 0.000 0.884 268 E CA -0.625 55.846 56.400 0.117 0.000 0.766 268 E CB 1.957 31.725 29.700 0.113 0.000 1.196 268 E HN 0.748 nan 8.360 nan 0.000 0.416 269 G N 3.017 111.911 108.800 0.156 0.000 2.448 269 G HA2 0.584 4.544 3.960 -0.000 0.000 0.285 269 G HA3 0.584 4.544 3.960 -0.000 0.000 0.285 269 G C -0.833 174.235 174.900 0.280 0.000 1.176 269 G CA -0.404 44.792 45.100 0.159 0.000 0.852 269 G HN 0.466 nan 8.290 nan 0.000 0.530 270 F N -0.372 119.618 119.950 0.067 0.000 2.678 270 F HA 0.720 5.247 4.527 -0.000 0.000 0.308 270 F C -0.992 174.904 175.800 0.160 0.000 1.118 270 F CA -1.709 56.366 58.000 0.126 0.000 0.959 270 F CB 1.387 40.538 39.000 0.253 0.000 1.305 270 F HN 0.620 nan 8.300 nan 0.000 0.443 271 I N 0.972 121.643 120.570 0.169 0.000 2.647 271 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 271 I C 0.230 176.596 176.117 0.415 0.000 1.078 271 I CA -1.184 60.185 61.300 0.115 0.000 1.048 271 I CB 2.022 40.053 38.000 0.051 0.000 1.239 271 I HN 0.781 nan 8.210 nan 0.000 0.421 272 V N 4.831 125.014 119.914 0.448 0.000 2.660 272 V HA -0.304 3.816 4.120 -0.000 0.000 0.257 272 V C 1.905 178.261 176.094 0.436 0.000 1.088 272 V CA 2.216 64.868 62.300 0.587 0.000 1.106 272 V CB -0.801 31.283 31.823 0.435 0.000 0.686 272 V HN 0.945 nan 8.190 nan 0.000 0.481 273 Y N 1.232 121.621 120.300 0.148 0.000 2.384 273 Y HA -0.239 4.310 4.550 -0.000 0.000 0.289 273 Y C 2.554 178.421 175.900 -0.055 0.000 1.152 273 Y CA 2.131 60.255 58.100 0.041 0.000 1.258 273 Y CB -0.248 38.207 38.460 -0.009 0.000 0.979 273 Y HN 0.244 nan 8.280 nan 0.000 0.549 274 R N -0.197 120.269 120.500 -0.057 0.000 2.159 274 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 274 R C -0.367 175.464 176.300 -0.782 0.000 1.131 274 R CA 0.842 56.629 56.100 -0.522 0.000 0.982 274 R CB -0.249 29.470 30.300 -0.968 0.000 0.868 274 R HN 0.316 nan 8.270 nan 0.000 0.453 275 W N 1.877 122.989 121.300 -0.313 0.000 2.294 275 W HA 0.338 4.998 4.660 -0.000 0.000 0.314 275 W C -0.220 176.103 176.519 -0.327 0.000 1.044 275 W CA -0.705 56.358 57.345 -0.469 0.000 1.284 275 W CB 1.165 29.937 29.460 -1.146 0.000 1.231 275 W HN 0.075 nan 8.180 nan 0.000 0.419 276 Q N 0.614 120.347 119.800 -0.112 0.000 2.633 276 Q HA 0.637 4.977 4.340 -0.000 0.000 0.292 276 Q C 0.659 176.641 176.000 -0.029 0.000 1.089 276 Q CA -0.424 55.320 55.803 -0.098 0.000 0.811 276 Q CB 1.789 30.406 28.738 -0.201 0.000 1.472 276 Q HN 0.627 nan 8.270 nan 0.000 0.464 277 G N 1.248 110.037 108.800 -0.019 0.000 2.566 277 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.280 277 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.280 277 G C 0.264 175.183 174.900 0.032 0.000 1.225 277 G CA 0.732 45.835 45.100 0.004 0.000 0.966 277 G HN 0.642 nan 8.290 nan 0.000 0.560 278 D N -0.541 119.879 120.400 0.033 0.000 2.158 278 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 278 D C 2.401 178.744 176.300 0.073 0.000 0.995 278 D CA 1.693 55.719 54.000 0.042 0.000 0.846 278 D CB -0.218 40.604 40.800 0.036 0.000 0.941 278 D HN 0.569 nan 8.370 nan 0.000 0.456 279 V N 0.478 120.459 119.914 0.111 0.000 2.358 279 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 279 V C 2.272 178.532 176.094 0.277 0.000 1.047 279 V CA 1.875 64.298 62.300 0.205 0.000 1.035 279 V CB -0.202 31.772 31.823 0.253 0.000 0.658 279 V HN 0.121 nan 8.190 nan 0.000 0.452 280 R N -0.688 119.934 120.500 0.203 0.000 2.090 280 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 280 R C 2.214 178.565 176.300 0.085 0.000 1.110 280 R CA 1.560 57.789 56.100 0.216 0.000 0.973 280 R CB -0.249 30.136 30.300 0.142 0.000 0.869 280 R HN 0.499 nan 8.270 nan 0.000 0.440 281 E N 0.991 121.220 120.200 0.050 0.000 2.077 281 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 281 E C 1.778 178.350 176.600 -0.047 0.000 0.989 281 E CA 1.144 57.546 56.400 0.004 0.000 0.800 281 E CB -0.077 29.629 29.700 0.011 0.000 0.746 281 E HN 0.162 nan 8.360 nan 0.000 0.452 282 K N 1.345 121.724 120.400 -0.035 0.000 2.057 282 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 282 K C 1.908 178.371 176.600 -0.229 0.000 1.049 282 K CA 1.534 57.772 56.287 -0.083 0.000 0.931 282 K CB -0.495 32.001 32.500 -0.007 0.000 0.714 282 K HN 0.044 nan 8.250 nan 0.000 0.440 283 A N 0.826 123.434 122.820 -0.354 0.000 1.877 283 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 283 A C 2.291 179.511 177.584 -0.607 0.000 1.186 283 A CA 1.678 53.139 52.037 -0.960 0.000 0.620 283 A CB -0.783 17.420 19.000 -1.328 0.000 0.822 283 A HN 0.332 nan 8.150 nan 0.000 0.443 284 L N -1.183 119.856 121.223 -0.307 0.000 2.042 284 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 284 L C 2.935 179.693 176.870 -0.186 0.000 1.076 284 L CA 1.566 56.303 54.840 -0.171 0.000 0.749 284 L CB -0.465 41.562 42.059 -0.055 0.000 0.893 284 L HN 0.380 nan 8.230 nan 0.000 0.432 285 R N -0.191 120.191 120.500 -0.197 0.000 2.081 285 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 285 R C 1.940 178.053 176.300 -0.313 0.000 1.131 285 R CA 1.649 57.626 56.100 -0.205 0.000 0.960 285 R CB -0.334 29.866 30.300 -0.167 0.000 0.856 285 R HN 0.379 nan 8.270 nan 0.000 0.436 286 D N 0.671 120.811 120.400 -0.433 0.000 2.117 286 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 286 D C 2.001 177.872 176.300 -0.716 0.000 0.987 286 D CA 1.049 54.584 54.000 -0.774 0.000 0.829 286 D CB -0.194 40.096 40.800 -0.849 0.000 0.961 286 D HN 0.169 nan 8.370 nan 0.000 0.460 287 L N 0.100 121.132 121.223 -0.318 0.000 2.017 287 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 287 L C 2.593 179.456 176.870 -0.012 0.000 1.073 287 L CA 0.879 55.723 54.840 0.007 0.000 0.745 287 L CB -0.310 41.756 42.059 0.012 0.000 0.894 287 L HN 0.054 nan 8.230 nan 0.000 0.432 288 M N -0.229 119.296 119.600 -0.126 0.000 2.132 288 M HA -0.240 4.239 4.480 -0.000 0.000 0.263 288 M C 2.396 178.620 176.300 -0.127 0.000 1.065 288 M CA 1.713 56.917 55.300 -0.158 0.000 1.122 288 M CB -0.035 32.423 32.600 -0.236 0.000 1.365 288 M HN 0.084 nan 8.290 nan 0.000 0.411 289 K N -0.324 119.972 120.400 -0.173 0.000 2.026 289 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 289 K C 1.777 178.389 176.600 0.018 0.000 1.048 289 K CA 1.792 57.994 56.287 -0.141 0.000 0.929 289 K CB -0.213 32.131 32.500 -0.259 0.000 0.713 289 K HN 0.442 nan 8.250 nan 0.000 0.439 290 W N 0.714 122.001 121.300 -0.023 0.000 2.342 290 W HA -0.145 4.515 4.660 -0.000 0.000 0.297 290 W C 2.037 178.561 176.519 0.009 0.000 1.213 290 W CA 0.539 57.882 57.345 -0.004 0.000 1.251 290 W CB -0.950 28.515 29.460 0.008 0.000 1.136 290 W HN -0.050 nan 8.180 nan 0.000 0.526 291 V N 0.455 120.504 119.914 0.224 0.000 2.358 291 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 291 V C 2.327 178.494 176.094 0.122 0.000 1.047 291 V CA 1.418 63.818 62.300 0.167 0.000 1.035 291 V CB -1.017 30.854 31.823 0.080 0.000 0.658 291 V HN 0.047 nan 8.190 nan 0.000 0.452 292 L N -0.277 120.976 121.223 0.050 0.000 2.131 292 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 292 L C 2.419 179.318 176.870 0.049 0.000 1.092 292 L CA 1.557 56.410 54.840 0.021 0.000 0.759 292 L CB -0.508 41.527 42.059 -0.040 0.000 0.903 292 L HN 0.401 nan 8.230 nan 0.000 0.435 293 E N -0.534 119.713 120.200 0.079 0.000 2.371 293 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 293 E C 1.472 178.117 176.600 0.074 0.000 1.012 293 E CA 0.536 56.984 56.400 0.080 0.000 0.860 293 E CB 0.197 29.967 29.700 0.117 0.000 0.811 293 E HN 0.540 nan 8.360 nan 0.000 0.502 294 G N 1.666 110.520 108.800 0.090 0.000 2.176 294 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 294 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 294 G C 0.885 175.811 174.900 0.044 0.000 0.979 294 G CA 0.534 45.673 45.100 0.065 0.000 0.641 294 G HN 0.205 nan 8.290 nan 0.000 0.530 295 K N -0.548 119.885 120.400 0.055 0.000 2.217 295 K HA 0.230 4.550 4.320 -0.000 0.000 0.202 295 K C 0.918 177.483 176.600 -0.059 0.000 1.051 295 K CA 0.828 57.095 56.287 -0.034 0.000 0.952 295 K CB 0.235 32.685 32.500 -0.084 0.000 0.736 295 K HN 0.490 nan 8.250 nan 0.000 0.453 296 I N 2.011 122.608 120.570 0.045 0.000 2.420 296 I HA 0.114 4.284 4.170 -0.000 0.000 0.282 296 I C -0.501 175.708 176.117 0.153 0.000 1.019 296 I CA -0.548 60.796 61.300 0.073 0.000 1.130 296 I CB 1.678 39.759 38.000 0.136 0.000 1.262 296 I HN 0.045 nan 8.210 nan 0.000 0.454 297 Q N 5.471 125.337 119.800 0.110 0.000 2.260 297 Q HA 0.471 4.811 4.340 -0.000 0.000 0.238 297 Q C -1.307 174.835 176.000 0.237 0.000 0.948 297 Q CA -0.468 55.401 55.803 0.110 0.000 0.895 297 Q CB 1.857 30.600 28.738 0.008 0.000 1.218 297 Q HN 0.568 nan 8.270 nan 0.000 0.470 298 Y N -2.356 118.035 120.300 0.152 0.000 2.581 298 Y HA 0.638 5.188 4.550 -0.000 0.000 0.345 298 Y C -1.195 174.838 175.900 0.223 0.000 1.036 298 Y CA -1.180 57.027 58.100 0.178 0.000 1.042 298 Y CB 1.643 40.169 38.460 0.110 0.000 1.289 298 Y HN 0.614 nan 8.280 nan 0.000 0.471 299 H N 1.395 120.608 119.070 0.238 0.000 2.966 299 H HA 0.382 4.937 4.556 -0.000 0.000 0.347 299 H C -1.762 173.640 175.328 0.122 0.000 1.048 299 H CA -0.626 55.471 56.048 0.081 0.000 1.295 299 H CB 2.122 31.805 29.762 -0.130 0.000 1.744 299 H HN 1.043 nan 8.280 nan 0.000 0.513 300 E N 2.921 122.866 120.200 -0.425 0.000 2.175 300 E HA 0.062 4.412 4.350 -0.000 0.000 0.278 300 E C -0.877 175.544 176.600 -0.298 0.000 0.969 300 E CA -0.873 55.398 56.400 -0.215 0.000 0.796 300 E CB 1.735 31.366 29.700 -0.115 0.000 1.104 300 E HN 0.400 nan 8.360 nan 0.000 0.395 301 H N 2.830 121.823 119.070 -0.128 0.000 2.821 301 H HA 0.214 4.769 4.556 -0.000 0.000 0.262 301 H C -1.124 174.174 175.328 -0.050 0.000 1.402 301 H CA -0.388 55.633 56.048 -0.045 0.000 1.293 301 H CB -0.188 29.575 29.762 0.002 0.000 1.533 301 H HN 0.118 nan 8.280 nan 0.000 0.528 302 V N 5.192 124.951 119.914 -0.259 0.000 2.432 302 V HA 0.188 4.307 4.120 -0.000 0.000 0.271 302 V C 0.474 176.429 176.094 -0.231 0.000 1.046 302 V CA -0.320 61.870 62.300 -0.184 0.000 0.945 302 V CB 1.281 33.054 31.823 -0.084 0.000 0.992 302 V HN 0.754 nan 8.190 nan 0.000 0.471 303 T N 5.977 120.428 114.554 -0.172 0.000 2.758 303 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 303 T C -0.071 174.584 174.700 -0.075 0.000 0.981 303 T CA -0.460 61.552 62.100 -0.147 0.000 0.965 303 T CB 0.760 69.538 68.868 -0.149 0.000 0.927 303 T HN 0.624 nan 8.240 nan 0.000 0.448 304 K N 2.496 122.863 120.400 -0.054 0.000 2.276 304 K HA 0.514 4.834 4.320 -0.000 0.000 0.283 304 K C 0.286 176.882 176.600 -0.007 0.000 1.044 304 K CA 0.063 56.338 56.287 -0.020 0.000 0.944 304 K CB 0.337 32.829 32.500 -0.014 0.000 1.012 304 K HN 0.936 nan 8.250 nan 0.000 0.472 305 G N 4.207 113.018 108.800 0.018 0.000 3.355 305 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 305 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 305 G C -0.248 174.715 174.900 0.106 0.000 1.097 305 G CA -0.423 44.715 45.100 0.063 0.000 0.881 305 G HN 0.663 nan 8.290 nan 0.000 0.550 306 F N 2.073 122.044 119.950 0.035 0.000 2.161 306 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 306 F C 2.662 178.637 175.800 0.292 0.000 1.089 306 F CA 2.446 60.510 58.000 0.107 0.000 1.282 306 F CB 0.268 39.312 39.000 0.074 0.000 1.010 306 F HN 0.685 nan 8.300 nan 0.000 0.485 307 E N -0.324 120.020 120.200 0.240 0.000 2.401 307 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 307 E C 0.559 177.281 176.600 0.203 0.000 1.023 307 E CA 1.105 57.685 56.400 0.300 0.000 0.859 307 E CB -0.880 28.950 29.700 0.218 0.000 0.780 307 E HN 0.494 nan 8.360 nan 0.000 0.523 308 N N 0.136 118.841 118.700 0.008 0.000 2.214 308 N HA 0.130 4.870 4.740 -0.000 0.000 0.214 308 N C 1.316 176.645 175.510 -0.300 0.000 1.132 308 N CA -0.029 52.949 53.050 -0.120 0.000 0.856 308 N CB 0.169 38.607 38.487 -0.082 0.000 1.020 308 N HN 0.199 nan 8.380 nan 0.000 0.509 309 M N 1.392 120.722 119.600 -0.451 0.000 2.080 309 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 309 M C -0.996 174.816 176.300 -0.814 0.000 1.068 309 M CA 2.122 56.997 55.300 -0.708 0.000 1.109 309 M CB -0.678 31.372 32.600 -0.916 0.000 1.342 309 M HN -0.086 nan 8.290 nan 0.000 0.405 310 P HA -0.107 nan 4.420 nan 0.000 0.215 310 P C 0.959 177.965 177.300 -0.491 0.000 1.153 310 P CA 2.085 64.586 63.100 -0.998 0.000 0.853 310 P CB -0.227 30.533 31.700 -1.565 0.000 0.788 311 A N -0.051 122.533 122.820 -0.394 0.000 1.933 311 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 311 A C 2.310 179.790 177.584 -0.172 0.000 1.175 311 A CA 2.014 53.920 52.037 -0.219 0.000 0.628 311 A CB -1.605 17.297 19.000 -0.163 0.000 0.814 311 A HN 0.187 nan 8.150 nan 0.000 0.444 312 A N -1.020 121.679 122.820 -0.201 0.000 1.902 312 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 312 A C 2.029 179.557 177.584 -0.093 0.000 1.181 312 A CA 1.676 53.629 52.037 -0.139 0.000 0.623 312 A CB -0.706 18.179 19.000 -0.191 0.000 0.818 312 A HN 0.715 nan 8.150 nan 0.000 0.443 313 F N 0.721 120.501 119.950 -0.284 0.000 2.102 313 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 313 F C 1.925 177.663 175.800 -0.103 0.000 1.105 313 F CA 1.478 59.377 58.000 -0.168 0.000 1.239 313 F CB -0.410 38.556 39.000 -0.056 0.000 0.991 313 F HN 0.181 nan 8.300 nan 0.000 0.474 314 I N 0.442 120.834 120.570 -0.297 0.000 2.163 314 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 314 I C 2.581 178.535 176.117 -0.272 0.000 1.085 314 I CA 1.972 63.064 61.300 -0.345 0.000 1.347 314 I CB -0.700 37.197 38.000 -0.171 0.000 1.044 314 I HN 0.288 nan 8.210 nan 0.000 0.408 315 E N 1.064 121.159 120.200 -0.175 0.000 2.058 315 E HA -0.300 4.049 4.350 -0.000 0.000 0.194 315 E C 2.331 178.843 176.600 -0.146 0.000 0.997 315 E CA 1.507 57.833 56.400 -0.125 0.000 0.801 315 E CB -0.141 29.530 29.700 -0.049 0.000 0.746 315 E HN 0.315 nan 8.360 nan 0.000 0.450 316 M N 0.982 120.496 119.600 -0.143 0.000 2.117 316 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 316 M C 2.078 178.279 176.300 -0.165 0.000 1.065 316 M CA 1.379 56.606 55.300 -0.122 0.000 1.114 316 M CB -0.578 31.989 32.600 -0.055 0.000 1.361 316 M HN 0.281 nan 8.290 nan 0.000 0.408 317 L N 0.204 121.251 121.223 -0.293 0.000 2.131 317 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 317 L C 1.652 178.406 176.870 -0.194 0.000 1.092 317 L CA 1.361 56.027 54.840 -0.290 0.000 0.759 317 L CB -0.671 41.081 42.059 -0.513 0.000 0.903 317 L HN 0.463 nan 8.230 nan 0.000 0.435 318 N N -0.538 118.052 118.700 -0.184 0.000 2.515 318 N HA -0.032 4.707 4.740 -0.000 0.000 0.185 318 N C 1.112 176.554 175.510 -0.114 0.000 1.109 318 N CA 0.527 53.495 53.050 -0.138 0.000 0.903 318 N CB 0.188 38.601 38.487 -0.124 0.000 0.969 318 N HN 0.419 nan 8.380 nan 0.000 0.450 319 G N 0.205 108.937 108.800 -0.113 0.000 2.153 319 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 319 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 319 G C 0.785 175.624 174.900 -0.102 0.000 0.994 319 G CA 0.351 45.399 45.100 -0.087 0.000 0.698 319 G HN 0.445 nan 8.290 nan 0.000 0.521 320 A N -0.017 122.723 122.820 -0.133 0.000 2.169 320 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 320 A C 1.327 178.737 177.584 -0.291 0.000 1.153 320 A CA 0.982 52.921 52.037 -0.164 0.000 0.756 320 A CB -0.262 18.659 19.000 -0.131 0.000 0.813 320 A HN 0.928 nan 8.150 nan 0.000 0.471 321 N N 0.306 118.800 118.700 -0.344 0.000 2.525 321 N HA 0.229 4.968 4.740 -0.000 0.000 0.271 321 N C -0.764 174.510 175.510 -0.394 0.000 1.194 321 N CA -0.141 52.536 53.050 -0.622 0.000 0.964 321 N CB 1.553 39.839 38.487 -0.336 0.000 1.126 321 N HN 0.249 nan 8.380 nan 0.000 0.452 322 L N 1.193 122.175 121.223 -0.402 0.000 2.295 322 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 322 L C 0.464 177.310 176.870 -0.040 0.000 1.018 322 L CA 0.169 54.863 54.840 -0.244 0.000 0.841 322 L CB -0.078 41.767 42.059 -0.357 0.000 1.218 322 L HN 1.036 nan 8.230 nan 0.000 0.424 323 G N 3.165 111.956 108.800 -0.015 0.000 2.757 323 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.638 323 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.638 323 G C -0.911 174.043 174.900 0.090 0.000 1.344 323 G CA -0.501 44.656 45.100 0.096 0.000 0.855 323 G HN 0.838 nan 8.290 nan 0.000 0.537 324 K N 0.373 120.831 120.400 0.097 0.000 2.484 324 K HA 0.552 4.872 4.320 -0.000 0.000 0.280 324 K C 0.807 177.460 176.600 0.089 0.000 1.013 324 K CA 0.917 57.253 56.287 0.081 0.000 1.029 324 K CB 0.300 32.839 32.500 0.065 0.000 0.902 324 K HN 1.648 nan 8.250 nan 0.000 0.481 325 A N 4.250 127.123 122.820 0.089 0.000 2.396 325 A HA 0.420 4.739 4.320 -0.000 0.000 0.279 325 A C -0.832 176.773 177.584 0.034 0.000 1.165 325 A CA -0.556 51.541 52.037 0.099 0.000 0.824 325 A CB 0.305 19.355 19.000 0.085 0.000 1.100 325 A HN 0.461 nan 8.150 nan 0.000 0.516 326 V N 3.937 123.856 119.914 0.008 0.000 2.638 326 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 326 V C -0.384 175.707 176.094 -0.006 0.000 1.052 326 V CA -0.550 61.753 62.300 0.004 0.000 0.885 326 V CB 1.916 33.740 31.823 0.001 0.000 0.999 326 V HN 0.627 nan 8.190 nan 0.000 0.424 327 V N 3.670 123.581 119.914 -0.006 0.000 2.398 327 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 327 V C 0.443 176.570 176.094 0.055 0.000 1.026 327 V CA -0.474 61.812 62.300 -0.024 0.000 0.868 327 V CB 2.079 33.830 31.823 -0.121 0.000 0.982 327 V HN 1.023 nan 8.190 nan 0.000 0.443 328 T N 2.724 117.305 114.554 0.045 0.000 2.771 328 T HA 0.741 5.091 4.350 -0.000 0.000 0.291 328 T C 0.367 175.045 174.700 -0.036 0.000 0.954 328 T CA -0.116 61.968 62.100 -0.027 0.000 1.045 328 T CB 1.428 70.293 68.868 -0.006 0.000 0.917 328 T HN 0.953 nan 8.240 nan 0.000 0.484 329 A N 0.000 122.768 122.820 -0.087 0.000 2.254 329 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 329 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 329 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486