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 2wrt_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEEYEEH LYGRDDREKW LGDKFNMGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSVAI MRYIADKHGM LGSTPEERAR ISMIEGAAMD DATA SEQUENCE LRMGFVRVCY NPKFEEVKGD YLKELPTTLK MWSNFLGDRH YLTGSSVSHV DATA SEQUENCE DFMVYEALDC IRYLAPQCLE DFPKLKEFKS RIEDLPKIKA YMESEKFIKW DATA SEQUENCE PLNSWIASFG GGDAAPA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.120 63.100 0.033 0.000 0.800 2 P CB 0.000 31.713 31.700 0.022 0.000 0.726 3 A N 1.274 124.097 122.820 0.005 0.000 2.309 3 A HA 0.650 4.657 4.320 -0.523 0.000 0.298 3 A C -0.315 177.201 177.584 -0.112 0.000 1.165 3 A CA -0.315 51.623 52.037 -0.165 0.000 0.821 3 A CB 0.364 19.206 19.000 -0.263 0.000 1.102 3 A HN 0.416 nan 8.150 nan 0.000 0.500 4 K N 1.688 121.987 120.400 -0.169 0.000 2.213 4 K HA 0.553 4.559 4.320 -0.523 0.000 0.270 4 K C -1.186 175.407 176.600 -0.012 0.000 1.002 4 K CA -0.344 55.929 56.287 -0.022 0.000 0.868 4 K CB 1.227 33.753 32.500 0.044 0.000 1.093 4 K HN 0.502 nan 8.250 nan 0.000 0.454 5 L N 1.119 122.357 121.223 0.026 0.000 2.313 5 L HA 0.702 4.729 4.340 -0.523 0.000 0.268 5 L C 0.273 176.955 176.870 -0.312 0.000 1.010 5 L CA -0.255 54.525 54.840 -0.099 0.000 0.814 5 L CB 2.063 44.099 42.059 -0.038 0.000 1.304 5 L HN 0.743 nan 8.230 nan 0.000 0.441 6 G N -0.020 108.226 108.800 -0.923 0.000 2.706 6 G HA2 0.602 4.248 3.960 -0.523 0.000 0.297 6 G HA3 0.602 4.248 3.960 -0.523 0.000 0.297 6 G C -2.371 172.199 174.900 -0.549 0.000 1.403 6 G CA -0.254 44.294 45.100 -0.919 0.000 0.954 6 G HN 0.415 nan 8.290 nan 0.000 0.500 7 Y N -0.485 119.563 120.300 -0.419 0.000 2.841 7 Y HA 0.414 4.656 4.550 -0.515 0.000 0.373 7 Y C -1.260 174.491 175.900 -0.249 0.000 1.170 7 Y CA -1.715 56.142 58.100 -0.406 0.000 1.196 7 Y CB 0.557 38.861 38.460 -0.260 0.000 1.433 7 Y HN 0.747 nan 8.280 nan 0.000 0.479 8 W N 3.226 124.097 121.300 -0.715 0.000 2.089 8 W HA 0.306 4.655 4.660 -0.519 0.000 0.355 8 W C 0.514 176.928 176.519 -0.174 0.000 1.305 8 W CA -0.186 56.948 57.345 -0.352 0.000 1.281 8 W CB 0.388 29.528 29.460 -0.532 0.000 1.183 8 W HN 0.416 nan 8.180 nan 0.000 0.604 9 K N 3.107 123.703 120.400 0.326 0.000 2.751 9 K HA 0.211 4.217 4.320 -0.523 0.000 0.252 9 K C -0.605 176.014 176.600 0.030 0.000 1.277 9 K CA -0.010 56.401 56.287 0.206 0.000 1.226 9 K CB -1.043 31.631 32.500 0.291 0.000 1.658 9 K HN 0.446 nan 8.250 nan 0.000 0.303 10 I N -3.489 117.011 120.570 -0.116 0.000 3.191 10 I HA 0.377 4.233 4.170 -0.523 0.000 0.313 10 I C 0.560 176.629 176.117 -0.080 0.000 1.193 10 I CA -1.309 59.807 61.300 -0.308 0.000 0.968 10 I CB 1.776 39.385 38.000 -0.652 0.000 1.262 10 I HN -0.041 nan 8.210 nan 0.000 0.456 11 R N 1.930 122.322 120.500 -0.181 0.000 2.060 11 R HA 0.192 4.218 4.340 -0.523 0.000 0.225 11 R C 1.353 177.657 176.300 0.007 0.000 1.155 11 R CA 1.410 57.444 56.100 -0.109 0.000 0.930 11 R CB -0.870 29.315 30.300 -0.192 0.000 0.829 11 R HN 1.046 nan 8.270 nan 0.000 0.433 12 G N 1.134 109.926 108.800 -0.014 0.000 2.602 12 G HA2 -0.335 3.311 3.960 -0.523 0.000 0.306 12 G HA3 -0.335 3.311 3.960 -0.523 0.000 0.306 12 G C 0.622 175.517 174.900 -0.007 0.000 1.301 12 G CA 0.426 45.577 45.100 0.084 0.000 0.974 12 G HN 0.340 nan 8.290 nan 0.000 0.547 13 L N 0.544 121.733 121.223 -0.056 0.000 2.610 13 L HA 0.139 4.166 4.340 -0.523 0.000 0.232 13 L C 2.512 179.178 176.870 -0.341 0.000 1.149 13 L CA 1.454 56.196 54.840 -0.164 0.000 0.872 13 L CB -0.057 41.941 42.059 -0.102 0.000 0.992 13 L HN 0.634 nan 8.230 nan 0.000 0.447 14 Q N -0.860 118.613 119.800 -0.545 0.000 2.378 14 Q HA -0.031 3.996 4.340 -0.523 0.000 0.216 14 Q C 2.090 177.949 176.000 -0.236 0.000 0.892 14 Q CA 0.269 55.746 55.803 -0.544 0.000 0.931 14 Q CB 0.313 28.470 28.738 -0.968 0.000 1.086 14 Q HN 0.232 nan 8.270 nan 0.000 0.528 15 Q N 0.558 120.280 119.800 -0.130 0.000 2.045 15 Q HA -0.112 3.914 4.340 -0.523 0.000 0.206 15 Q C -0.797 175.204 176.000 0.002 0.000 0.991 15 Q CA 2.153 57.946 55.803 -0.016 0.000 0.851 15 Q CB -1.356 27.403 28.738 0.036 0.000 0.911 15 Q HN 0.388 nan 8.270 nan 0.000 0.418 16 P HA -0.144 nan 4.420 nan 0.000 0.215 16 P C 1.776 179.051 177.300 -0.041 0.000 1.153 16 P CA 1.409 64.548 63.100 0.066 0.000 0.853 16 P CB -0.298 31.470 31.700 0.114 0.000 0.788 17 V N -0.312 119.549 119.914 -0.089 0.000 2.343 17 V HA -0.248 3.559 4.120 -0.523 0.000 0.247 17 V C 2.347 178.288 176.094 -0.256 0.000 1.051 17 V CA 1.891 64.099 62.300 -0.153 0.000 1.036 17 V CB -0.918 30.812 31.823 -0.156 0.000 0.654 17 V HN -0.116 nan 8.190 nan 0.000 0.451 18 R N -0.755 119.607 120.500 -0.229 0.000 2.080 18 R HA -0.101 3.925 4.340 -0.523 0.000 0.236 18 R C 2.178 178.271 176.300 -0.345 0.000 1.137 18 R CA 2.204 58.152 56.100 -0.253 0.000 0.943 18 R CB -0.701 29.586 30.300 -0.021 0.000 0.846 18 R HN 0.476 nan 8.270 nan 0.000 0.431 19 L N 0.140 121.191 121.223 -0.287 0.000 2.012 19 L HA -0.161 3.865 4.340 -0.523 0.000 0.210 19 L C 2.122 178.469 176.870 -0.872 0.000 1.073 19 L CA 1.435 55.946 54.840 -0.549 0.000 0.748 19 L CB -1.082 40.638 42.059 -0.564 0.000 0.891 19 L HN 0.236 nan 8.230 nan 0.000 0.431 20 L N -0.977 119.849 121.223 -0.661 0.000 2.042 20 L HA -0.202 3.825 4.340 -0.523 0.000 0.210 20 L C 2.402 179.133 176.870 -0.232 0.000 1.076 20 L CA 1.656 56.282 54.840 -0.356 0.000 0.749 20 L CB -0.561 41.460 42.059 -0.063 0.000 0.893 20 L HN 0.169 nan 8.230 nan 0.000 0.432 21 L N -0.788 120.257 121.223 -0.297 0.000 2.017 21 L HA -0.182 3.844 4.340 -0.523 0.000 0.208 21 L C 2.644 179.417 176.870 -0.162 0.000 1.073 21 L CA 1.208 55.890 54.840 -0.263 0.000 0.745 21 L CB -0.653 41.075 42.059 -0.551 0.000 0.894 21 L HN 0.298 nan 8.230 nan 0.000 0.432 22 E N -0.670 119.389 120.200 -0.235 0.000 2.110 22 E HA -0.260 3.776 4.350 -0.523 0.000 0.193 22 E C 1.999 178.524 176.600 -0.124 0.000 0.988 22 E CA 1.291 57.571 56.400 -0.200 0.000 0.804 22 E CB -0.395 29.049 29.700 -0.427 0.000 0.745 22 E HN 0.491 nan 8.360 nan 0.000 0.458 23 Y N 1.350 121.499 120.300 -0.252 0.000 2.181 23 Y HA -0.149 4.081 4.550 -0.533 0.000 0.288 23 Y C 2.042 177.884 175.900 -0.097 0.000 1.146 23 Y CA 1.359 59.381 58.100 -0.129 0.000 1.164 23 Y CB -0.216 38.228 38.460 -0.027 0.000 0.982 23 Y HN -0.074 nan 8.280 nan 0.000 0.515 24 L N -0.308 120.779 121.223 -0.227 0.000 2.558 24 L HA 0.209 4.236 4.340 -0.523 0.000 0.225 24 L C 1.418 178.165 176.870 -0.205 0.000 1.128 24 L CA 0.510 55.148 54.840 -0.335 0.000 0.868 24 L CB -0.683 41.126 42.059 -0.417 0.000 1.006 24 L HN 0.403 nan 8.230 nan 0.000 0.454 25 G N 1.449 110.164 108.800 -0.142 0.000 2.333 25 G HA2 -0.293 3.353 3.960 -0.523 0.000 0.296 25 G HA3 -0.293 3.353 3.960 -0.523 0.000 0.296 25 G C -0.131 174.771 174.900 0.004 0.000 1.059 25 G CA 0.071 45.133 45.100 -0.063 0.000 1.050 25 G HN 0.359 nan 8.290 nan 0.000 0.508 26 E N 0.420 120.645 120.200 0.041 0.000 2.197 26 E HA 0.454 4.490 4.350 -0.523 0.000 0.281 26 E C 0.511 177.225 176.600 0.189 0.000 0.995 26 E CA -0.662 55.804 56.400 0.109 0.000 0.808 26 E CB 0.519 30.280 29.700 0.101 0.000 1.093 26 E HN 0.316 nan 8.360 nan 0.000 0.394 27 E N 3.489 123.771 120.200 0.137 0.000 2.366 27 E HA 0.114 4.150 4.350 -0.523 0.000 0.266 27 E C -0.775 175.947 176.600 0.205 0.000 1.015 27 E CA 0.273 56.736 56.400 0.106 0.000 0.906 27 E CB 0.421 30.152 29.700 0.052 0.000 0.979 27 E HN 0.499 nan 8.360 nan 0.000 0.443 28 Y N -0.037 120.254 120.300 -0.015 0.000 2.656 28 Y HA 0.506 4.756 4.550 -0.499 0.000 0.334 28 Y C -1.037 174.851 175.900 -0.020 0.000 1.179 28 Y CA -1.124 56.962 58.100 -0.023 0.000 1.050 28 Y CB 1.347 39.796 38.460 -0.018 0.000 1.308 28 Y HN 0.108 nan 8.280 nan 0.000 0.456 29 E N 1.640 121.862 120.200 0.036 0.000 2.248 29 E HA 0.271 4.307 4.350 -0.523 0.000 0.267 29 E C -1.693 174.984 176.600 0.128 0.000 0.877 29 E CA -0.824 55.561 56.400 -0.025 0.000 0.759 29 E CB 2.735 32.426 29.700 -0.015 0.000 1.182 29 E HN 0.786 nan 8.360 nan 0.000 0.418 30 E N 1.830 122.094 120.200 0.106 0.000 2.176 30 E HA 0.176 4.212 4.350 -0.523 0.000 0.267 30 E C -1.139 175.483 176.600 0.037 0.000 0.893 30 E CA -0.722 55.736 56.400 0.097 0.000 0.761 30 E CB 0.977 30.758 29.700 0.136 0.000 1.133 30 E HN 0.383 nan 8.360 nan 0.000 0.409 31 H N 4.487 123.508 119.070 -0.080 0.000 2.668 31 H HA 0.290 4.531 4.556 -0.526 0.000 0.303 31 H C -1.002 174.169 175.328 -0.261 0.000 1.074 31 H CA -0.086 55.863 56.048 -0.166 0.000 1.406 31 H CB 0.316 29.968 29.762 -0.183 0.000 1.442 31 H HN 0.369 nan 8.280 nan 0.000 0.482 32 L N 6.795 127.550 121.223 -0.779 0.000 2.280 32 L HA 0.244 4.270 4.340 -0.523 0.000 0.287 32 L C -0.718 175.785 176.870 -0.612 0.000 1.023 32 L CA -0.769 53.775 54.840 -0.494 0.000 0.819 32 L CB 0.499 42.442 42.059 -0.194 0.000 1.212 32 L HN 0.660 nan 8.230 nan 0.000 0.420 33 Y N 1.826 121.964 120.300 -0.270 0.000 2.359 33 Y HA 0.402 4.636 4.550 -0.527 0.000 0.334 33 Y C 1.144 177.163 175.900 0.197 0.000 1.058 33 Y CA -0.100 57.953 58.100 -0.078 0.000 1.244 33 Y CB 1.111 39.434 38.460 -0.228 0.000 1.187 33 Y HN 0.613 nan 8.280 nan 0.000 0.510 34 G N 2.426 111.383 108.800 0.262 0.000 2.588 34 G HA2 0.121 3.768 3.960 -0.523 0.000 0.281 34 G HA3 0.121 3.768 3.960 -0.523 0.000 0.281 34 G C 0.895 175.714 174.900 -0.135 0.000 1.236 34 G CA -0.644 44.534 45.100 0.131 0.000 0.969 34 G HN 0.785 nan 8.290 nan 0.000 0.504 35 R N -0.397 119.570 120.500 -0.889 0.000 2.096 35 R HA -0.140 3.886 4.340 -0.523 0.000 0.240 35 R C 1.304 177.307 176.300 -0.495 0.000 1.139 35 R CA 1.995 57.278 56.100 -1.361 0.000 0.952 35 R CB -0.238 29.136 30.300 -1.544 0.000 0.854 35 R HN 0.637 nan 8.270 nan 0.000 0.436 36 D N -0.784 119.449 120.400 -0.277 0.000 2.413 36 D HA -0.016 4.310 4.640 -0.523 0.000 0.237 36 D C -0.388 175.929 176.300 0.029 0.000 1.171 36 D CA 0.140 54.077 54.000 -0.106 0.000 0.839 36 D CB 0.308 41.054 40.800 -0.089 0.000 0.950 36 D HN 0.137 nan 8.370 nan 0.000 0.499 37 D N -0.287 120.190 120.400 0.128 0.000 2.535 37 D HA 0.145 4.471 4.640 -0.523 0.000 0.229 37 D C 1.640 178.171 176.300 0.384 0.000 1.238 37 D CA -0.250 53.919 54.000 0.281 0.000 0.824 37 D CB 0.361 41.387 40.800 0.378 0.000 1.045 37 D HN 0.042 nan 8.370 nan 0.000 0.500 38 R N 0.481 121.193 120.500 0.353 0.000 2.103 38 R HA -0.161 3.865 4.340 -0.523 0.000 0.242 38 R C 1.232 177.710 176.300 0.297 0.000 1.142 38 R CA 1.341 57.693 56.100 0.418 0.000 0.960 38 R CB -0.003 30.435 30.300 0.230 0.000 0.858 38 R HN 0.169 nan 8.270 nan 0.000 0.439 39 E N 0.401 120.716 120.200 0.191 0.000 2.285 39 E HA -0.095 3.941 4.350 -0.523 0.000 0.194 39 E C 1.567 178.237 176.600 0.117 0.000 0.997 39 E CA 0.711 57.185 56.400 0.123 0.000 0.845 39 E CB -0.060 29.693 29.700 0.089 0.000 0.782 39 E HN 0.231 nan 8.360 nan 0.000 0.491 40 K N 0.531 121.039 120.400 0.181 0.000 2.062 40 K HA -0.120 3.886 4.320 -0.523 0.000 0.205 40 K C 1.820 178.542 176.600 0.204 0.000 1.051 40 K CA 1.174 57.588 56.287 0.213 0.000 0.941 40 K CB -0.261 32.432 32.500 0.322 0.000 0.719 40 K HN 0.395 nan 8.250 nan 0.000 0.440 41 W N 1.904 123.159 121.300 -0.075 0.000 2.358 41 W HA -0.214 4.132 4.660 -0.524 0.000 0.303 41 W C 1.256 177.652 176.519 -0.205 0.000 1.208 41 W CA 0.821 57.922 57.345 -0.407 0.000 1.274 41 W CB -0.209 28.672 29.460 -0.966 0.000 1.138 41 W HN 0.042 nan 8.180 nan 0.000 0.515 42 L N 1.272 122.273 121.223 -0.369 0.000 2.261 42 L HA -0.126 3.900 4.340 -0.523 0.000 0.216 42 L C 2.740 179.450 176.870 -0.267 0.000 1.114 42 L CA 1.457 56.063 54.840 -0.391 0.000 0.777 42 L CB -1.233 40.766 42.059 -0.100 0.000 0.910 42 L HN 0.107 nan 8.230 nan 0.000 0.440 43 G N -1.069 107.634 108.800 -0.161 0.000 2.453 43 G HA2 -0.140 3.507 3.960 -0.523 0.000 0.215 43 G HA3 -0.140 3.507 3.960 -0.523 0.000 0.215 43 G C 1.169 175.997 174.900 -0.120 0.000 1.147 43 G CA 0.283 45.335 45.100 -0.081 0.000 0.802 43 G HN 0.264 nan 8.290 nan 0.000 0.535 44 D N 0.500 120.799 120.400 -0.168 0.000 2.162 44 D HA -0.012 4.315 4.640 -0.523 0.000 0.205 44 D C 2.123 178.174 176.300 -0.414 0.000 0.964 44 D CA 0.582 54.490 54.000 -0.152 0.000 0.847 44 D CB -0.068 40.799 40.800 0.113 0.000 0.988 44 D HN 0.253 nan 8.370 nan 0.000 0.480 45 K N 0.375 120.191 120.400 -0.973 0.000 2.031 45 K HA -0.238 3.768 4.320 -0.523 0.000 0.228 45 K C 1.676 177.782 176.600 -0.822 0.000 1.050 45 K CA 1.847 57.272 56.287 -1.436 0.000 0.980 45 K CB -0.301 31.019 32.500 -1.966 0.000 0.738 45 K HN 0.062 nan 8.250 nan 0.000 0.451 46 F N -0.254 119.502 119.950 -0.323 0.000 2.789 46 F HA 0.118 4.333 4.527 -0.520 0.000 0.300 46 F C 0.749 176.464 175.800 -0.142 0.000 1.132 46 F CA 0.338 58.225 58.000 -0.189 0.000 1.404 46 F CB 0.045 38.953 39.000 -0.153 0.000 1.114 46 F HN 0.121 nan 8.300 nan 0.000 0.584 47 N N -0.408 118.271 118.700 -0.035 0.000 2.320 47 N HA 0.215 4.641 4.740 -0.523 0.000 0.237 47 N C 0.967 176.439 175.510 -0.064 0.000 1.129 47 N CA 0.087 53.118 53.050 -0.032 0.000 0.854 47 N CB 0.069 38.538 38.487 -0.031 0.000 1.083 47 N HN 0.218 nan 8.380 nan 0.000 0.504 48 M N -1.439 118.107 119.600 -0.090 0.000 2.260 48 M HA 0.245 4.411 4.480 -0.523 0.000 0.326 48 M C 0.755 177.003 176.300 -0.087 0.000 0.930 48 M CA 0.026 55.256 55.300 -0.116 0.000 1.051 48 M CB 1.118 33.592 32.600 -0.211 0.000 1.748 48 M HN 0.212 nan 8.290 nan 0.000 0.606 49 G N 1.903 110.673 108.800 -0.051 0.000 2.132 49 G HA2 -0.205 3.441 3.960 -0.523 0.000 0.234 49 G HA3 -0.205 3.441 3.960 -0.523 0.000 0.234 49 G C -0.165 174.724 174.900 -0.017 0.000 0.989 49 G CA -0.368 44.716 45.100 -0.026 0.000 0.676 49 G HN 0.350 nan 8.290 nan 0.000 0.522 50 L N 0.801 122.009 121.223 -0.024 0.000 2.367 50 L HA 0.301 4.327 4.340 -0.523 0.000 0.275 50 L C 1.342 178.230 176.870 0.030 0.000 1.129 50 L CA -0.767 54.075 54.840 0.004 0.000 0.839 50 L CB 0.611 42.675 42.059 0.008 0.000 1.133 50 L HN 0.000 nan 8.230 nan 0.000 0.453 51 D N 2.957 123.377 120.400 0.034 0.000 2.144 51 D HA -0.058 4.268 4.640 -0.523 0.000 0.199 51 D C 0.563 176.898 176.300 0.059 0.000 0.984 51 D CA 1.699 55.724 54.000 0.040 0.000 0.834 51 D CB 0.207 41.024 40.800 0.028 0.000 0.955 51 D HN 0.330 nan 8.370 nan 0.000 0.465 52 L N 1.162 122.424 121.223 0.065 0.000 2.488 52 L HA 0.290 4.317 4.340 -0.523 0.000 0.250 52 L C -2.550 174.378 176.870 0.097 0.000 1.280 52 L CA -1.644 53.245 54.840 0.080 0.000 0.929 52 L CB 2.073 44.174 42.059 0.069 0.000 1.200 52 L HN -0.324 nan 8.230 nan 0.000 0.495 53 P HA 0.050 nan 4.420 nan 0.000 0.260 53 P C -0.514 176.890 177.300 0.174 0.000 1.185 53 P CA 0.563 63.700 63.100 0.062 0.000 0.763 53 P CB 0.460 32.040 31.700 -0.200 0.000 0.776 54 N N 2.329 121.225 118.700 0.328 0.000 3.116 54 N HA 0.419 4.846 4.740 -0.523 0.000 0.244 54 N C -2.081 173.536 175.510 0.179 0.000 1.485 54 N CA -0.402 52.834 53.050 0.309 0.000 0.884 54 N CB 0.816 39.410 38.487 0.179 0.000 1.415 54 N HN -0.018 nan 8.380 nan 0.000 0.524 55 L N 2.463 123.670 121.223 -0.027 0.000 2.341 55 L HA 0.633 4.660 4.340 -0.523 0.000 0.278 55 L C -1.959 174.984 176.870 0.121 0.000 1.005 55 L CA -1.763 52.963 54.840 -0.189 0.000 0.818 55 L CB 1.265 42.919 42.059 -0.674 0.000 1.259 55 L HN 0.446 nan 8.230 nan 0.000 0.418 56 P HA 0.276 nan 4.420 nan 0.000 0.274 56 P C -1.460 175.846 177.300 0.010 0.000 1.246 56 P CA -0.131 62.946 63.100 -0.039 0.000 0.795 56 P CB 0.810 32.381 31.700 -0.214 0.000 1.006 57 Y N -0.958 119.364 120.300 0.036 0.000 2.630 57 Y HA 0.727 4.958 4.550 -0.532 0.000 0.337 57 Y C -1.494 174.497 175.900 0.151 0.000 1.051 57 Y CA -1.834 56.323 58.100 0.095 0.000 1.121 57 Y CB 1.312 39.844 38.460 0.120 0.000 1.299 57 Y HN 0.431 nan 8.280 nan 0.000 0.498 58 Y N 2.083 122.559 120.300 0.293 0.000 2.361 58 Y HA 0.711 5.117 4.550 -0.240 0.000 0.328 58 Y C -2.083 173.935 175.900 0.197 0.000 1.044 58 Y CA -1.200 57.012 58.100 0.187 0.000 1.085 58 Y CB 1.209 39.714 38.460 0.075 0.000 1.194 58 Y HN 0.713 nan 8.280 nan 0.000 0.438 59 I N 7.068 127.602 120.570 -0.060 0.000 2.466 59 I HA 0.391 4.247 4.170 -0.523 0.000 0.289 59 I C -1.314 174.660 176.117 -0.238 0.000 1.026 59 I CA -0.554 60.713 61.300 -0.054 0.000 1.078 59 I CB 1.715 39.725 38.000 0.017 0.000 1.249 59 I HN 0.662 nan 8.210 nan 0.000 0.429 60 D N 3.098 123.438 120.400 -0.100 0.000 2.732 60 D HA 0.204 4.530 4.640 -0.523 0.000 0.292 60 D C 0.172 176.494 176.300 0.036 0.000 1.135 60 D CA -0.579 53.397 54.000 -0.041 0.000 1.071 60 D CB 0.694 41.497 40.800 0.004 0.000 1.457 60 D HN 0.258 nan 8.370 nan 0.000 0.547 61 D N -0.830 119.596 120.400 0.045 0.000 2.315 61 D HA -0.136 4.190 4.640 -0.523 0.000 0.211 61 D C 1.137 177.473 176.300 0.059 0.000 0.977 61 D CA 1.296 55.323 54.000 0.044 0.000 0.894 61 D CB 0.278 41.103 40.800 0.042 0.000 0.910 61 D HN 0.316 nan 8.370 nan 0.000 0.490 62 K N -1.559 118.899 120.400 0.097 0.000 2.435 62 K HA 0.176 4.182 4.320 -0.523 0.000 0.199 62 K C -0.548 176.102 176.600 0.084 0.000 1.153 62 K CA 0.058 56.411 56.287 0.112 0.000 0.974 62 K CB 1.191 33.802 32.500 0.185 0.000 0.997 62 K HN 0.012 nan 8.250 nan 0.000 0.547 63 C N 0.288 119.635 119.300 0.080 0.000 3.181 63 C HA 0.471 4.617 4.460 -0.523 0.000 0.362 63 C C -2.001 173.019 174.990 0.050 0.000 1.125 63 C CA -1.033 57.978 59.018 -0.013 0.000 1.265 63 C CB 1.132 28.716 27.740 -0.260 0.000 1.632 63 C HN 0.247 nan 8.230 nan 0.000 0.525 64 K N 3.525 123.932 120.400 0.012 0.000 2.376 64 K HA 0.821 4.828 4.320 -0.523 0.000 0.257 64 K C -1.585 175.042 176.600 0.046 0.000 0.939 64 K CA -0.570 55.754 56.287 0.062 0.000 0.809 64 K CB 1.750 34.269 32.500 0.031 0.000 1.121 64 K HN 0.329 nan 8.250 nan 0.000 0.425 65 L N 1.962 123.258 121.223 0.123 0.000 2.431 65 L HA 0.433 4.459 4.340 -0.523 0.000 0.266 65 L C -0.126 176.828 176.870 0.141 0.000 0.978 65 L CA -0.388 54.495 54.840 0.071 0.000 0.822 65 L CB 2.066 44.108 42.059 -0.028 0.000 1.310 65 L HN 0.788 nan 8.230 nan 0.000 0.409 66 T N -0.175 114.438 114.554 0.098 0.000 2.949 66 T HA 0.799 4.836 4.350 -0.523 0.000 0.287 66 T C -1.080 173.653 174.700 0.054 0.000 1.034 66 T CA -0.688 61.479 62.100 0.111 0.000 1.018 66 T CB 1.910 70.853 68.868 0.126 0.000 1.135 66 T HN 0.402 nan 8.240 nan 0.000 0.532 67 Q N 0.437 120.265 119.800 0.047 0.000 2.142 67 Q HA -0.122 3.905 4.340 -0.523 0.000 0.287 67 Q C 1.196 177.189 176.000 -0.012 0.000 0.950 67 Q CA 0.635 56.450 55.803 0.020 0.000 0.589 67 Q CB -1.740 27.010 28.738 0.020 0.000 0.715 67 Q HN 1.234 nan 8.270 nan 0.000 0.321 68 S N 0.088 115.770 115.700 -0.031 0.000 2.381 68 S HA -0.267 3.890 4.470 -0.523 0.000 0.230 68 S C 1.688 176.259 174.600 -0.048 0.000 1.052 68 S CA 2.446 60.605 58.200 -0.069 0.000 1.068 68 S CB -0.560 62.579 63.200 -0.102 0.000 0.918 68 S HN 0.978 nan 8.310 nan 0.000 0.448 69 V N 0.587 120.491 119.914 -0.016 0.000 2.427 69 V HA 0.169 3.975 4.120 -0.523 0.000 0.248 69 V C 2.751 178.819 176.094 -0.044 0.000 1.051 69 V CA 1.409 63.708 62.300 -0.001 0.000 1.048 69 V CB -1.740 30.113 31.823 0.049 0.000 0.666 69 V HN 0.616 nan 8.190 nan 0.000 0.456 70 A N 0.902 123.700 122.820 -0.035 0.000 1.940 70 A HA -0.107 3.899 4.320 -0.523 0.000 0.219 70 A C 2.206 179.740 177.584 -0.082 0.000 1.176 70 A CA 2.374 54.382 52.037 -0.048 0.000 0.631 70 A CB -0.714 18.265 19.000 -0.035 0.000 0.814 70 A HN 0.636 nan 8.150 nan 0.000 0.446 71 I N -1.147 119.362 120.570 -0.103 0.000 2.233 71 I HA -0.268 3.588 4.170 -0.523 0.000 0.243 71 I C 2.755 178.766 176.117 -0.177 0.000 1.093 71 I CA 1.433 62.630 61.300 -0.171 0.000 1.380 71 I CB -0.354 37.562 38.000 -0.139 0.000 1.067 71 I HN 0.322 nan 8.210 nan 0.000 0.413 72 M N 0.050 119.554 119.600 -0.159 0.000 2.080 72 M HA -0.224 3.942 4.480 -0.523 0.000 0.260 72 M C 2.498 178.607 176.300 -0.319 0.000 1.068 72 M CA 1.903 57.085 55.300 -0.197 0.000 1.109 72 M CB -0.454 32.065 32.600 -0.135 0.000 1.342 72 M HN 0.115 nan 8.290 nan 0.000 0.405 73 R N -1.072 119.219 120.500 -0.348 0.000 2.120 73 R HA -0.184 3.843 4.340 -0.523 0.000 0.234 73 R C 2.139 178.366 176.300 -0.121 0.000 1.123 73 R CA 1.680 57.593 56.100 -0.311 0.000 0.975 73 R CB -0.536 29.654 30.300 -0.184 0.000 0.866 73 R HN 0.464 nan 8.270 nan 0.000 0.446 74 Y N 1.447 121.615 120.300 -0.220 0.000 2.089 74 Y HA -0.225 4.158 4.550 -0.278 0.000 0.282 74 Y C 2.127 177.939 175.900 -0.148 0.000 1.139 74 Y CA 1.634 59.620 58.100 -0.191 0.000 1.123 74 Y CB -0.168 38.123 38.460 -0.283 0.000 0.980 74 Y HN -0.121 nan 8.280 nan 0.000 0.493 75 I N 0.748 121.138 120.570 -0.301 0.000 2.145 75 I HA -0.427 3.429 4.170 -0.523 0.000 0.244 75 I C 2.674 178.737 176.117 -0.090 0.000 1.075 75 I CA 1.554 62.711 61.300 -0.238 0.000 1.332 75 I CB -0.798 37.115 38.000 -0.145 0.000 1.033 75 I HN 0.401 nan 8.210 nan 0.000 0.410 76 A N -0.096 122.666 122.820 -0.097 0.000 1.929 76 A HA -0.235 3.771 4.320 -0.523 0.000 0.216 76 A C 2.060 179.649 177.584 0.008 0.000 1.176 76 A CA 1.851 53.881 52.037 -0.013 0.000 0.628 76 A CB -0.564 18.418 19.000 -0.030 0.000 0.816 76 A HN 0.383 nan 8.150 nan 0.000 0.444 77 D N -0.134 120.230 120.400 -0.060 0.000 2.123 77 D HA -0.144 4.183 4.640 -0.523 0.000 0.196 77 D C 1.841 178.095 176.300 -0.077 0.000 0.992 77 D CA 1.308 55.280 54.000 -0.046 0.000 0.833 77 D CB -0.160 40.621 40.800 -0.032 0.000 0.954 77 D HN 0.436 nan 8.370 nan 0.000 0.455 78 K N -0.845 119.449 120.400 -0.176 0.000 2.211 78 K HA -0.109 3.898 4.320 -0.523 0.000 0.204 78 K C 1.608 178.083 176.600 -0.209 0.000 1.047 78 K CA 0.907 57.060 56.287 -0.223 0.000 0.935 78 K CB -0.004 32.291 32.500 -0.343 0.000 0.728 78 K HN 0.411 nan 8.250 nan 0.000 0.452 79 H N -1.359 117.661 119.070 -0.084 0.000 2.549 79 H HA 0.128 4.343 4.556 -0.569 0.000 0.279 79 H C 0.704 176.024 175.328 -0.014 0.000 1.018 79 H CA 0.552 56.577 56.048 -0.038 0.000 1.175 79 H CB 0.959 30.710 29.762 -0.018 0.000 1.485 79 H HN 0.380 nan 8.280 nan 0.000 0.543 80 G N 1.873 110.714 108.800 0.067 0.000 2.198 80 G HA2 -0.297 3.350 3.960 -0.523 0.000 0.257 80 G HA3 -0.297 3.350 3.960 -0.523 0.000 0.257 80 G C 0.767 175.709 174.900 0.070 0.000 1.042 80 G CA 0.425 45.555 45.100 0.050 0.000 0.791 80 G HN 0.373 nan 8.290 nan 0.000 0.502 81 M N -0.991 118.662 119.600 0.088 0.000 2.453 81 M HA 0.362 4.528 4.480 -0.523 0.000 0.239 81 M C 1.632 177.995 176.300 0.106 0.000 1.151 81 M CA 0.094 55.452 55.300 0.097 0.000 0.989 81 M CB 0.281 32.951 32.600 0.116 0.000 1.548 81 M HN 0.157 nan 8.290 nan 0.000 0.479 82 L N -0.084 121.192 121.223 0.088 0.000 2.590 82 L HA 0.456 4.482 4.340 -0.523 0.000 0.227 82 L C 0.880 177.799 176.870 0.081 0.000 1.099 82 L CA 0.418 55.318 54.840 0.100 0.000 0.872 82 L CB 0.169 42.273 42.059 0.075 0.000 1.088 82 L HN 0.361 nan 8.230 nan 0.000 0.479 83 G N -1.960 106.878 108.800 0.063 0.000 2.428 83 G HA2 -0.018 3.628 3.960 -0.523 0.000 0.681 83 G HA3 -0.018 3.628 3.960 -0.523 0.000 0.681 83 G C 0.040 174.965 174.900 0.042 0.000 1.340 83 G CA -0.190 44.941 45.100 0.052 0.000 0.915 83 G HN -0.227 nan 8.290 nan 0.000 0.645 84 S N -1.018 114.704 115.700 0.035 0.000 2.526 84 S HA 0.409 4.565 4.470 -0.523 0.000 0.220 84 S C 1.174 175.789 174.600 0.026 0.000 1.017 84 S CA 1.354 59.572 58.200 0.029 0.000 0.930 84 S CB 0.177 63.393 63.200 0.026 0.000 0.856 84 S HN 1.644 nan 8.310 nan 0.000 0.497 85 T N -1.167 113.403 114.554 0.027 0.000 2.924 85 T HA 0.489 4.525 4.350 -0.523 0.000 0.291 85 T C -2.573 172.142 174.700 0.025 0.000 1.045 85 T CA -1.937 60.177 62.100 0.023 0.000 1.015 85 T CB 1.537 70.417 68.868 0.021 0.000 1.103 85 T HN -0.312 nan 8.240 nan 0.000 0.496 86 P HA -0.197 nan 4.420 nan 0.000 0.218 86 P C 1.475 178.789 177.300 0.024 0.000 1.152 86 P CA 1.333 64.446 63.100 0.022 0.000 0.857 86 P CB 0.142 31.853 31.700 0.018 0.000 0.787 87 E N -0.234 119.980 120.200 0.022 0.000 2.122 87 E HA -0.118 3.919 4.350 -0.523 0.000 0.190 87 E C 1.820 178.438 176.600 0.030 0.000 0.977 87 E CA 0.924 57.338 56.400 0.023 0.000 0.820 87 E CB -0.908 28.803 29.700 0.019 0.000 0.770 87 E HN 0.376 nan 8.360 nan 0.000 0.462 88 E N 1.340 121.559 120.200 0.032 0.000 2.038 88 E HA -0.128 3.908 4.350 -0.523 0.000 0.195 88 E C 2.312 178.941 176.600 0.047 0.000 1.000 88 E CA 1.015 57.438 56.400 0.040 0.000 0.803 88 E CB -0.147 29.576 29.700 0.038 0.000 0.750 88 E HN 0.178 nan 8.360 nan 0.000 0.448 89 R N 0.364 120.891 120.500 0.045 0.000 2.105 89 R HA -0.141 3.885 4.340 -0.523 0.000 0.239 89 R C 2.347 178.677 176.300 0.051 0.000 1.135 89 R CA 1.141 57.272 56.100 0.052 0.000 0.967 89 R CB -0.298 30.030 30.300 0.046 0.000 0.861 89 R HN 0.128 nan 8.270 nan 0.000 0.442 90 A N 1.024 123.867 122.820 0.039 0.000 1.873 90 A HA -0.177 3.830 4.320 -0.523 0.000 0.215 90 A C 2.121 179.724 177.584 0.033 0.000 1.186 90 A CA 1.245 53.301 52.037 0.032 0.000 0.616 90 A CB -0.485 18.529 19.000 0.023 0.000 0.823 90 A HN 0.224 nan 8.150 nan 0.000 0.442 91 R N -0.299 120.225 120.500 0.040 0.000 2.094 91 R HA -0.162 3.864 4.340 -0.523 0.000 0.239 91 R C 1.964 178.297 176.300 0.055 0.000 1.137 91 R CA 2.122 58.254 56.100 0.053 0.000 0.943 91 R CB -0.457 29.886 30.300 0.072 0.000 0.850 91 R HN 0.566 nan 8.270 nan 0.000 0.433 92 I N 0.180 120.787 120.570 0.062 0.000 2.286 92 I HA -0.239 3.617 4.170 -0.523 0.000 0.248 92 I C 2.136 178.287 176.117 0.056 0.000 1.115 92 I CA 1.169 62.506 61.300 0.061 0.000 1.392 92 I CB -0.089 37.959 38.000 0.080 0.000 1.065 92 I HN 0.193 nan 8.210 nan 0.000 0.418 93 S N 0.335 116.071 115.700 0.060 0.000 2.406 93 S HA -0.128 4.028 4.470 -0.523 0.000 0.228 93 S C 1.941 176.558 174.600 0.029 0.000 1.020 93 S CA 1.032 59.268 58.200 0.061 0.000 0.965 93 S CB -0.169 63.064 63.200 0.055 0.000 0.798 93 S HN 0.438 nan 8.310 nan 0.000 0.488 94 M N 1.372 120.973 119.600 0.001 0.000 2.086 94 M HA -0.086 4.080 4.480 -0.523 0.000 0.261 94 M C 1.766 178.021 176.300 -0.075 0.000 1.067 94 M CA 1.694 56.967 55.300 -0.044 0.000 1.116 94 M CB -0.343 32.216 32.600 -0.069 0.000 1.348 94 M HN 0.233 nan 8.290 nan 0.000 0.407 95 I N 0.262 120.788 120.570 -0.075 0.000 2.208 95 I HA -0.306 3.550 4.170 -0.523 0.000 0.245 95 I C 2.533 178.690 176.117 0.067 0.000 1.097 95 I CA 1.854 63.117 61.300 -0.062 0.000 1.363 95 I CB -0.778 37.225 38.000 0.006 0.000 1.051 95 I HN 0.508 nan 8.210 nan 0.000 0.413 96 E N 1.307 121.529 120.200 0.037 0.000 2.051 96 E HA -0.208 3.828 4.350 -0.523 0.000 0.192 96 E C 2.311 178.959 176.600 0.080 0.000 0.991 96 E CA 1.512 57.948 56.400 0.059 0.000 0.799 96 E CB -0.285 29.477 29.700 0.102 0.000 0.748 96 E HN 0.493 nan 8.360 nan 0.000 0.449 97 G N 0.699 109.534 108.800 0.059 0.000 2.446 97 G HA2 -0.288 3.358 3.960 -0.523 0.000 0.217 97 G HA3 -0.288 3.358 3.960 -0.523 0.000 0.217 97 G C 1.662 176.604 174.900 0.069 0.000 1.168 97 G CA 1.141 46.271 45.100 0.051 0.000 0.771 97 G HN 0.437 nan 8.290 nan 0.000 0.551 98 A N 0.919 123.783 122.820 0.072 0.000 1.969 98 A HA 0.381 4.387 4.320 -0.523 0.000 0.218 98 A C 2.769 180.575 177.584 0.370 0.000 1.169 98 A CA 1.959 54.087 52.037 0.152 0.000 0.635 98 A CB -0.601 18.366 19.000 -0.054 0.000 0.810 98 A HN 0.758 nan 8.150 nan 0.000 0.445 99 A N -1.010 121.993 122.820 0.305 0.000 1.933 99 A HA -0.090 3.917 4.320 -0.523 0.000 0.218 99 A C 2.117 179.736 177.584 0.058 0.000 1.175 99 A CA 2.121 54.215 52.037 0.095 0.000 0.628 99 A CB -0.436 18.570 19.000 0.011 0.000 0.814 99 A HN 0.503 nan 8.150 nan 0.000 0.444 100 M N 0.245 119.897 119.600 0.085 0.000 2.132 100 M HA -0.092 4.074 4.480 -0.523 0.000 0.263 100 M C 1.117 177.469 176.300 0.087 0.000 1.065 100 M CA 1.869 57.212 55.300 0.072 0.000 1.122 100 M CB -0.600 32.040 32.600 0.066 0.000 1.365 100 M HN 0.354 nan 8.290 nan 0.000 0.411 101 D N -0.124 120.340 120.400 0.107 0.000 2.149 101 D HA -0.162 4.164 4.640 -0.523 0.000 0.198 101 D C 1.998 178.385 176.300 0.145 0.000 0.990 101 D CA 1.173 55.243 54.000 0.116 0.000 0.839 101 D CB -0.515 40.351 40.800 0.111 0.000 0.948 101 D HN 0.329 nan 8.370 nan 0.000 0.460 102 L N 0.743 122.057 121.223 0.153 0.000 2.046 102 L HA -0.137 3.889 4.340 -0.523 0.000 0.208 102 L C 2.256 179.189 176.870 0.104 0.000 1.077 102 L CA 1.610 56.517 54.840 0.112 0.000 0.747 102 L CB -0.312 41.718 42.059 -0.047 0.000 0.896 102 L HN -0.171 nan 8.230 nan 0.000 0.432 103 R N -1.286 119.260 120.500 0.077 0.000 2.073 103 R HA -0.055 3.971 4.340 -0.523 0.000 0.229 103 R C 1.996 178.400 176.300 0.173 0.000 1.120 103 R CA 1.491 57.654 56.100 0.105 0.000 0.967 103 R CB -0.307 30.030 30.300 0.062 0.000 0.862 103 R HN 0.239 nan 8.270 nan 0.000 0.436 104 M N -0.536 119.144 119.600 0.132 0.000 2.319 104 M HA 0.119 4.285 4.480 -0.523 0.000 0.265 104 M C 1.991 178.370 176.300 0.132 0.000 1.068 104 M CA 1.474 56.840 55.300 0.111 0.000 1.118 104 M CB -1.112 31.533 32.600 0.074 0.000 1.395 104 M HN 0.371 nan 8.290 nan 0.000 0.435 105 G N -1.241 107.675 108.800 0.193 0.000 2.448 105 G HA2 -0.208 3.438 3.960 -0.523 0.000 0.218 105 G HA3 -0.208 3.438 3.960 -0.523 0.000 0.218 105 G C 1.422 176.431 174.900 0.182 0.000 1.135 105 G CA 0.081 45.326 45.100 0.241 0.000 0.784 105 G HN 0.361 nan 8.290 nan 0.000 0.543 106 F N 1.237 121.204 119.950 0.030 0.000 2.128 106 F HA 0.026 4.238 4.527 -0.524 0.000 0.295 106 F C 2.640 178.397 175.800 -0.072 0.000 1.100 106 F CA 0.744 58.666 58.000 -0.130 0.000 1.260 106 F CB -0.350 38.660 39.000 0.018 0.000 1.009 106 F HN -0.013 nan 8.300 nan 0.000 0.476 107 V N 1.216 121.154 119.914 0.040 0.000 2.282 107 V HA -0.376 3.430 4.120 -0.523 0.000 0.249 107 V C 2.664 178.801 176.094 0.072 0.000 1.057 107 V CA 2.493 64.841 62.300 0.080 0.000 1.032 107 V CB -0.798 31.081 31.823 0.094 0.000 0.645 107 V HN 0.330 nan 8.190 nan 0.000 0.447 108 R N -0.557 119.950 120.500 0.011 0.000 2.073 108 R HA -0.145 3.881 4.340 -0.523 0.000 0.234 108 R C 2.321 178.604 176.300 -0.028 0.000 1.134 108 R CA 1.896 58.003 56.100 0.011 0.000 0.952 108 R CB -0.504 29.814 30.300 0.030 0.000 0.850 108 R HN 0.376 nan 8.270 nan 0.000 0.433 109 V N -0.041 119.774 119.914 -0.165 0.000 2.515 109 V HA -0.239 3.568 4.120 -0.523 0.000 0.250 109 V C 2.039 178.071 176.094 -0.104 0.000 1.058 109 V CA 1.798 63.988 62.300 -0.184 0.000 1.064 109 V CB -0.123 31.408 31.823 -0.487 0.000 0.675 109 V HN 0.612 nan 8.190 nan 0.000 0.461 110 C N -0.814 118.302 119.300 -0.306 0.000 2.467 110 C HA -0.019 4.127 4.460 -0.523 0.000 0.279 110 C C 2.182 176.959 174.990 -0.354 0.000 1.347 110 C CA 0.501 59.253 59.018 -0.445 0.000 1.748 110 C CB -1.086 26.220 27.740 -0.723 0.000 1.977 110 C HN 0.691 nan 8.230 nan 0.000 0.501 111 Y N 0.194 120.382 120.300 -0.188 0.000 2.466 111 Y HA 0.187 4.423 4.550 -0.523 0.000 0.272 111 Y C 1.114 176.980 175.900 -0.057 0.000 1.169 111 Y CA -0.085 57.941 58.100 -0.124 0.000 1.285 111 Y CB -0.387 38.004 38.460 -0.115 0.000 1.078 111 Y HN 0.276 nan 8.280 nan 0.000 0.523 112 N N 2.030 120.788 118.700 0.097 0.000 2.468 112 N HA -0.024 4.403 4.740 -0.523 0.000 0.265 112 N C -1.939 173.628 175.510 0.094 0.000 1.199 112 N CA -0.969 52.137 53.050 0.092 0.000 0.928 112 N CB 1.324 39.865 38.487 0.090 0.000 1.059 112 N HN 0.030 nan 8.380 nan 0.000 0.467 113 P HA -0.109 nan 4.420 nan 0.000 0.218 113 P C -0.295 177.048 177.300 0.073 0.000 1.146 113 P CA 1.626 64.763 63.100 0.062 0.000 0.813 113 P CB 0.248 31.976 31.700 0.046 0.000 0.778 114 K N -1.765 118.680 120.400 0.075 0.000 3.010 114 K HA 0.167 4.173 4.320 -0.523 0.000 0.211 114 K C 0.706 177.347 176.600 0.068 0.000 1.146 114 K CA -0.422 55.902 56.287 0.061 0.000 1.070 114 K CB -0.522 31.995 32.500 0.028 0.000 0.908 114 K HN -0.010 nan 8.250 nan 0.000 0.463 115 F N 2.249 122.188 119.950 -0.019 0.000 2.115 115 F HA -0.261 3.953 4.527 -0.522 0.000 0.300 115 F C 1.707 177.491 175.800 -0.026 0.000 1.092 115 F CA 1.769 59.747 58.000 -0.038 0.000 1.245 115 F CB 0.301 39.273 39.000 -0.046 0.000 0.995 115 F HN 0.135 nan 8.300 nan 0.000 0.481 116 E N 0.677 120.740 120.200 -0.229 0.000 2.265 116 E HA -0.207 3.829 4.350 -0.523 0.000 0.196 116 E C 1.851 178.282 176.600 -0.281 0.000 0.996 116 E CA 1.565 57.761 56.400 -0.339 0.000 0.832 116 E CB -0.426 29.241 29.700 -0.055 0.000 0.756 116 E HN 0.844 nan 8.360 nan 0.000 0.491 117 E N -0.224 119.865 120.200 -0.184 0.000 2.447 117 E HA -0.005 4.031 4.350 -0.523 0.000 0.204 117 E C 1.838 178.371 176.600 -0.112 0.000 0.977 117 E CA 0.493 56.819 56.400 -0.123 0.000 0.950 117 E CB 0.067 29.732 29.700 -0.059 0.000 0.975 117 E HN 0.138 nan 8.360 nan 0.000 0.496 118 V N 0.056 119.895 119.914 -0.125 0.000 3.590 118 V HA 0.071 3.878 4.120 -0.523 0.000 0.265 118 V C 2.224 178.273 176.094 -0.074 0.000 1.239 118 V CA 0.696 62.957 62.300 -0.065 0.000 1.117 118 V CB -0.163 31.655 31.823 -0.008 0.000 0.818 118 V HN 0.199 nan 8.190 nan 0.000 0.451 119 K N 2.146 122.403 120.400 -0.239 0.000 2.113 119 K HA -0.082 3.924 4.320 -0.523 0.000 0.208 119 K C 2.067 178.645 176.600 -0.036 0.000 1.047 119 K CA 2.263 58.417 56.287 -0.221 0.000 0.928 119 K CB -1.131 30.977 32.500 -0.652 0.000 0.716 119 K HN 0.444 nan 8.250 nan 0.000 0.446 120 G N 0.998 109.754 108.800 -0.074 0.000 2.408 120 G HA2 -0.229 3.417 3.960 -0.523 0.000 0.217 120 G HA3 -0.229 3.417 3.960 -0.523 0.000 0.217 120 G C 0.977 175.887 174.900 0.016 0.000 1.150 120 G CA 0.912 45.997 45.100 -0.025 0.000 0.776 120 G HN 0.289 nan 8.290 nan 0.000 0.542 121 D N -0.725 119.693 120.400 0.030 0.000 2.117 121 D HA -0.100 4.227 4.640 -0.523 0.000 0.198 121 D C 1.912 178.262 176.300 0.083 0.000 0.982 121 D CA 0.563 54.591 54.000 0.047 0.000 0.828 121 D CB -0.296 40.533 40.800 0.049 0.000 0.967 121 D HN 0.359 nan 8.370 nan 0.000 0.464 122 Y N 0.625 120.929 120.300 0.005 0.000 2.224 122 Y HA -0.166 4.070 4.550 -0.524 0.000 0.289 122 Y C 1.854 177.779 175.900 0.042 0.000 1.146 122 Y CA 1.007 59.129 58.100 0.036 0.000 1.182 122 Y CB -0.110 38.383 38.460 0.056 0.000 0.983 122 Y HN -0.095 nan 8.280 nan 0.000 0.524 123 L N 0.956 122.225 121.223 0.077 0.000 2.217 123 L HA -0.126 3.900 4.340 -0.523 0.000 0.211 123 L C 2.402 179.248 176.870 -0.041 0.000 1.107 123 L CA 1.640 56.481 54.840 0.002 0.000 0.783 123 L CB -1.076 41.017 42.059 0.057 0.000 0.919 123 L HN 0.273 nan 8.230 nan 0.000 0.442 124 K N -0.414 119.970 120.400 -0.027 0.000 2.062 124 K HA -0.194 3.812 4.320 -0.523 0.000 0.205 124 K C 1.895 178.472 176.600 -0.040 0.000 1.051 124 K CA 1.265 57.539 56.287 -0.020 0.000 0.941 124 K CB 0.165 32.662 32.500 -0.006 0.000 0.719 124 K HN 0.058 nan 8.250 nan 0.000 0.440 125 E N 0.500 120.654 120.200 -0.077 0.000 2.371 125 E HA -0.055 3.981 4.350 -0.523 0.000 0.194 125 E C 1.640 178.155 176.600 -0.140 0.000 1.012 125 E CA 0.091 56.438 56.400 -0.089 0.000 0.860 125 E CB -0.027 29.626 29.700 -0.079 0.000 0.811 125 E HN 0.259 nan 8.360 nan 0.000 0.502 126 L N 1.032 122.120 121.223 -0.225 0.000 2.012 126 L HA -0.085 3.941 4.340 -0.523 0.000 0.210 126 L C -1.043 175.761 176.870 -0.110 0.000 1.073 126 L CA 2.044 56.730 54.840 -0.256 0.000 0.748 126 L CB -1.181 40.699 42.059 -0.297 0.000 0.891 126 L HN 0.109 nan 8.230 nan 0.000 0.431 127 P HA -0.114 nan 4.420 nan 0.000 0.218 127 P C 1.602 178.943 177.300 0.069 0.000 1.148 127 P CA 1.732 64.912 63.100 0.134 0.000 0.822 127 P CB -0.157 31.673 31.700 0.215 0.000 0.784 128 T N -1.144 113.422 114.554 0.019 0.000 2.708 128 T HA -0.124 3.912 4.350 -0.523 0.000 0.266 128 T C 1.717 176.395 174.700 -0.037 0.000 1.037 128 T CA 2.090 64.193 62.100 0.005 0.000 1.146 128 T CB -1.217 67.646 68.868 -0.009 0.000 0.865 128 T HN 0.196 nan 8.240 nan 0.000 0.435 129 T N 2.478 117.002 114.554 -0.052 0.000 2.777 129 T HA 0.079 4.115 4.350 -0.523 0.000 0.266 129 T C 2.024 176.732 174.700 0.012 0.000 1.040 129 T CA 0.780 62.874 62.100 -0.010 0.000 1.141 129 T CB -0.430 68.453 68.868 0.025 0.000 0.868 129 T HN 0.235 nan 8.240 nan 0.000 0.444 130 L N 0.777 121.897 121.223 -0.171 0.000 2.017 130 L HA -0.115 3.911 4.340 -0.523 0.000 0.208 130 L C 2.741 179.267 176.870 -0.574 0.000 1.073 130 L CA 1.437 56.001 54.840 -0.459 0.000 0.745 130 L CB -0.543 40.963 42.059 -0.922 0.000 0.894 130 L HN 0.225 nan 8.230 nan 0.000 0.432 131 K N 0.419 120.548 120.400 -0.452 0.000 2.044 131 K HA -0.275 3.731 4.320 -0.523 0.000 0.210 131 K C 2.269 178.851 176.600 -0.030 0.000 1.049 131 K CA 1.893 58.145 56.287 -0.059 0.000 0.927 131 K CB -0.171 32.427 32.500 0.163 0.000 0.713 131 K HN 0.170 nan 8.250 nan 0.000 0.443 132 M N -0.488 119.071 119.600 -0.068 0.000 2.106 132 M HA -0.227 3.939 4.480 -0.523 0.000 0.259 132 M C 1.553 177.765 176.300 -0.147 0.000 1.068 132 M CA 2.017 57.238 55.300 -0.131 0.000 1.100 132 M CB -0.254 32.210 32.600 -0.227 0.000 1.351 132 M HN 0.300 nan 8.290 nan 0.000 0.404 133 W N -0.528 120.702 121.300 -0.116 0.000 2.418 133 W HA -0.100 4.245 4.660 -0.525 0.000 0.292 133 W C 2.993 179.488 176.519 -0.040 0.000 1.213 133 W CA 1.307 58.601 57.345 -0.085 0.000 1.283 133 W CB -0.609 28.749 29.460 -0.170 0.000 1.119 133 W HN 0.303 nan 8.180 nan 0.000 0.542 134 S N 0.574 116.351 115.700 0.128 0.000 2.368 134 S HA -0.210 3.946 4.470 -0.523 0.000 0.225 134 S C 1.725 176.380 174.600 0.093 0.000 1.030 134 S CA 1.942 60.206 58.200 0.107 0.000 0.999 134 S CB -0.450 62.850 63.200 0.168 0.000 0.844 134 S HN 0.189 nan 8.310 nan 0.000 0.459 135 N N 0.676 119.423 118.700 0.080 0.000 2.142 135 N HA -0.024 4.402 4.740 -0.523 0.000 0.186 135 N C 1.352 176.884 175.510 0.036 0.000 1.023 135 N CA 1.328 54.405 53.050 0.046 0.000 0.852 135 N CB -0.789 37.716 38.487 0.030 0.000 0.998 135 N HN 0.546 nan 8.380 nan 0.000 0.424 136 F N 1.402 121.297 119.950 -0.092 0.000 2.134 136 F HA -0.024 4.188 4.527 -0.525 0.000 0.299 136 F C 2.076 177.838 175.800 -0.064 0.000 1.097 136 F CA 0.926 58.858 58.000 -0.113 0.000 1.264 136 F CB -0.261 38.610 39.000 -0.214 0.000 1.001 136 F HN 0.008 nan 8.300 nan 0.000 0.479 137 L N -0.269 120.941 121.223 -0.022 0.000 2.046 137 L HA 0.023 4.049 4.340 -0.523 0.000 0.208 137 L C 1.834 178.584 176.870 -0.200 0.000 1.077 137 L CA 1.535 56.293 54.840 -0.136 0.000 0.747 137 L CB -1.276 40.749 42.059 -0.056 0.000 0.896 137 L HN 0.533 nan 8.230 nan 0.000 0.432 138 G N -0.020 108.701 108.800 -0.132 0.000 2.550 138 G HA2 -0.345 3.301 3.960 -0.523 0.000 0.277 138 G HA3 -0.345 3.301 3.960 -0.523 0.000 0.277 138 G C 0.083 174.911 174.900 -0.120 0.000 1.190 138 G CA 0.297 45.322 45.100 -0.124 0.000 0.971 138 G HN 0.423 nan 8.290 nan 0.000 0.559 139 D N 1.268 121.579 120.400 -0.148 0.000 2.424 139 D HA 0.242 4.568 4.640 -0.523 0.000 0.220 139 D C 1.333 177.452 176.300 -0.301 0.000 1.150 139 D CA -0.041 53.845 54.000 -0.190 0.000 0.831 139 D CB 0.285 40.991 40.800 -0.156 0.000 0.981 139 D HN 0.327 nan 8.370 nan 0.000 0.500 140 R N -0.236 120.114 120.500 -0.250 0.000 2.694 140 R HA 0.142 4.168 4.340 -0.523 0.000 0.268 140 R C 1.029 177.133 176.300 -0.325 0.000 1.061 140 R CA 0.198 56.148 56.100 -0.251 0.000 1.133 140 R CB 0.417 30.622 30.300 -0.158 0.000 1.020 140 R HN 0.126 nan 8.270 nan 0.000 0.475 141 H N -0.200 118.773 119.070 -0.162 0.000 2.512 141 H HA 0.116 4.357 4.556 -0.524 0.000 0.279 141 H C -0.423 174.555 175.328 -0.583 0.000 0.999 141 H CA 0.818 56.628 56.048 -0.396 0.000 1.283 141 H CB 0.297 29.741 29.762 -0.530 0.000 1.421 141 H HN 0.414 nan 8.280 nan 0.000 0.554 142 Y N -1.967 118.438 120.300 0.176 0.000 2.615 142 Y HA 0.117 4.358 4.550 -0.516 0.000 0.341 142 Y C 0.119 176.052 175.900 0.055 0.000 1.089 142 Y CA -1.195 57.015 58.100 0.183 0.000 1.049 142 Y CB 1.026 39.551 38.460 0.109 0.000 1.296 142 Y HN -0.240 nan 8.280 nan 0.000 0.470 143 L N 0.681 122.045 121.223 0.234 0.000 2.187 143 L HA -0.114 3.912 4.340 -0.523 0.000 0.213 143 L C 1.939 178.901 176.870 0.154 0.000 1.100 143 L CA 2.374 57.325 54.840 0.185 0.000 0.765 143 L CB -1.417 40.789 42.059 0.244 0.000 0.904 143 L HN 0.917 nan 8.230 nan 0.000 0.437 144 T N -4.647 109.985 114.554 0.130 0.000 3.044 144 T HA 0.567 4.604 4.350 -0.523 0.000 0.260 144 T C 0.840 175.576 174.700 0.060 0.000 1.019 144 T CA 0.353 62.504 62.100 0.084 0.000 0.921 144 T CB 0.836 69.748 68.868 0.073 0.000 1.053 144 T HN 0.401 nan 8.240 nan 0.000 0.533 145 G N 1.603 110.457 108.800 0.089 0.000 2.217 145 G HA2 0.045 3.691 3.960 -0.523 0.000 0.126 145 G HA3 0.045 3.691 3.960 -0.523 0.000 0.126 145 G C 0.746 175.768 174.900 0.203 0.000 1.293 145 G CA 0.356 45.509 45.100 0.088 0.000 1.219 145 G HN 0.757 nan 8.290 nan 0.000 0.477 146 S N -0.482 115.341 115.700 0.206 0.000 2.503 146 S HA 0.453 4.610 4.470 -0.523 0.000 0.217 146 S C 1.088 175.909 174.600 0.368 0.000 0.999 146 S CA 1.385 59.766 58.200 0.302 0.000 0.914 146 S CB 0.161 63.477 63.200 0.192 0.000 0.782 146 S HN 0.916 nan 8.310 nan 0.000 0.520 147 S N 1.277 117.089 115.700 0.186 0.000 2.646 147 S HA 0.598 4.755 4.470 -0.523 0.000 0.276 147 S C -0.278 174.158 174.600 -0.273 0.000 1.222 147 S CA -0.684 57.518 58.200 0.003 0.000 1.014 147 S CB 1.629 64.841 63.200 0.020 0.000 0.991 147 S HN 0.239 nan 8.310 nan 0.000 0.533 148 V N 2.249 121.861 119.914 -0.504 0.000 2.498 148 V HA 0.488 4.294 4.120 -0.523 0.000 0.279 148 V C 0.412 176.255 176.094 -0.419 0.000 1.048 148 V CA -0.162 61.651 62.300 -0.813 0.000 0.967 148 V CB 1.423 32.552 31.823 -1.157 0.000 0.988 148 V HN 0.843 nan 8.190 nan 0.000 0.473 149 S N 2.033 117.504 115.700 -0.383 0.000 2.648 149 S HA 0.370 4.526 4.470 -0.523 0.000 0.305 149 S C 1.139 175.616 174.600 -0.205 0.000 1.094 149 S CA -0.548 57.541 58.200 -0.184 0.000 0.983 149 S CB 1.146 64.270 63.200 -0.128 0.000 1.101 149 S HN 0.954 nan 8.310 nan 0.000 0.514 150 H N 1.903 120.965 119.070 -0.014 0.000 2.421 150 H HA -0.008 4.251 4.556 -0.496 0.000 0.298 150 H C 1.835 177.211 175.328 0.081 0.000 1.087 150 H CA 1.659 57.774 56.048 0.111 0.000 1.330 150 H CB -0.760 29.062 29.762 0.100 0.000 1.388 150 H HN 0.325 nan 8.280 nan 0.000 0.526 151 V N 2.384 121.949 119.914 -0.582 0.000 2.469 151 V HA -0.246 3.560 4.120 -0.523 0.000 0.251 151 V C 2.000 178.029 176.094 -0.108 0.000 1.064 151 V CA 2.206 64.298 62.300 -0.348 0.000 1.066 151 V CB -0.374 31.235 31.823 -0.356 0.000 0.667 151 V HN 0.461 nan 8.190 nan 0.000 0.461 152 D N -0.513 119.801 120.400 -0.144 0.000 2.144 152 D HA -0.144 4.183 4.640 -0.523 0.000 0.200 152 D C 1.988 178.311 176.300 0.038 0.000 0.978 152 D CA 1.319 55.318 54.000 -0.003 0.000 0.833 152 D CB -0.158 40.539 40.800 -0.172 0.000 0.961 152 D HN 0.486 nan 8.370 nan 0.000 0.470 153 F N 0.919 120.928 119.950 0.099 0.000 2.259 153 F HA 0.015 4.226 4.527 -0.528 0.000 0.298 153 F C 2.545 178.441 175.800 0.160 0.000 1.088 153 F CA 0.526 58.604 58.000 0.130 0.000 1.358 153 F CB -0.640 38.392 39.000 0.053 0.000 1.040 153 F HN -0.132 nan 8.300 nan 0.000 0.505 154 M N -0.598 119.146 119.600 0.241 0.000 2.067 154 M HA -0.191 3.975 4.480 -0.523 0.000 0.260 154 M C 2.230 178.557 176.300 0.044 0.000 1.069 154 M CA 1.469 56.842 55.300 0.121 0.000 1.117 154 M CB -0.875 31.765 32.600 0.067 0.000 1.334 154 M HN -0.035 nan 8.290 nan 0.000 0.407 155 V N -0.500 119.412 119.914 -0.004 0.000 2.343 155 V HA -0.283 3.523 4.120 -0.523 0.000 0.247 155 V C 2.189 178.306 176.094 0.039 0.000 1.051 155 V CA 1.949 64.153 62.300 -0.161 0.000 1.036 155 V CB -0.909 30.681 31.823 -0.388 0.000 0.654 155 V HN 0.450 nan 8.190 nan 0.000 0.451 156 Y N 1.676 122.097 120.300 0.201 0.000 2.081 156 Y HA -0.357 3.878 4.550 -0.525 0.000 0.280 156 Y C 2.618 178.579 175.900 0.101 0.000 1.163 156 Y CA 2.564 60.783 58.100 0.198 0.000 1.135 156 Y CB -0.190 38.347 38.460 0.128 0.000 0.970 156 Y HN 0.360 nan 8.280 nan 0.000 0.498 157 E N 0.706 120.882 120.200 -0.039 0.000 2.077 157 E HA -0.172 3.864 4.350 -0.523 0.000 0.193 157 E C 2.193 178.674 176.600 -0.198 0.000 0.989 157 E CA 1.522 57.834 56.400 -0.147 0.000 0.800 157 E CB -0.632 29.119 29.700 0.085 0.000 0.746 157 E HN 0.535 nan 8.360 nan 0.000 0.452 158 A N 0.814 123.543 122.820 -0.151 0.000 1.883 158 A HA -0.162 3.844 4.320 -0.523 0.000 0.217 158 A C 2.349 179.776 177.584 -0.262 0.000 1.186 158 A CA 1.629 53.553 52.037 -0.189 0.000 0.624 158 A CB -0.856 18.037 19.000 -0.179 0.000 0.822 158 A HN 0.361 nan 8.150 nan 0.000 0.444 159 L N -0.806 120.263 121.223 -0.256 0.000 2.012 159 L HA -0.220 3.806 4.340 -0.523 0.000 0.210 159 L C 2.446 179.176 176.870 -0.234 0.000 1.073 159 L CA 1.887 56.593 54.840 -0.223 0.000 0.748 159 L CB -0.729 41.253 42.059 -0.129 0.000 0.891 159 L HN 0.373 nan 8.230 nan 0.000 0.431 160 D N -0.516 119.678 120.400 -0.344 0.000 2.117 160 D HA -0.166 4.160 4.640 -0.523 0.000 0.197 160 D C 2.233 178.540 176.300 0.011 0.000 0.987 160 D CA 1.134 55.005 54.000 -0.215 0.000 0.829 160 D CB 0.001 40.599 40.800 -0.337 0.000 0.961 160 D HN 0.309 nan 8.370 nan 0.000 0.460 161 C N -0.115 119.122 119.300 -0.105 0.000 2.432 161 C HA -0.038 4.109 4.460 -0.523 0.000 0.277 161 C C 2.801 177.576 174.990 -0.359 0.000 1.249 161 C CA 0.133 59.068 59.018 -0.137 0.000 1.725 161 C CB -1.047 26.517 27.740 -0.294 0.000 2.028 161 C HN 0.404 nan 8.230 nan 0.000 0.477 162 I N 1.865 122.081 120.570 -0.590 0.000 2.226 162 I HA -0.232 3.625 4.170 -0.523 0.000 0.245 162 I C 2.620 178.704 176.117 -0.055 0.000 1.100 162 I CA 1.796 62.798 61.300 -0.497 0.000 1.374 162 I CB -0.453 37.377 38.000 -0.283 0.000 1.057 162 I HN 0.409 nan 8.210 nan 0.000 0.413 163 R N 0.418 120.900 120.500 -0.031 0.000 2.241 163 R HA -0.172 3.855 4.340 -0.523 0.000 0.224 163 R C 1.754 178.076 176.300 0.036 0.000 1.101 163 R CA 1.411 57.508 56.100 -0.005 0.000 0.995 163 R CB -1.551 28.704 30.300 -0.075 0.000 0.870 163 R HN 0.333 nan 8.270 nan 0.000 0.463 164 Y N 0.122 120.543 120.300 0.201 0.000 2.242 164 Y HA -0.062 4.174 4.550 -0.523 0.000 0.291 164 Y C 1.961 178.173 175.900 0.521 0.000 1.137 164 Y CA 1.273 59.604 58.100 0.385 0.000 1.181 164 Y CB -0.202 38.559 38.460 0.502 0.000 0.989 164 Y HN 0.120 nan 8.280 nan 0.000 0.527 165 L N -0.626 120.943 121.223 0.577 0.000 2.095 165 L HA 0.229 4.256 4.340 -0.523 0.000 0.204 165 L C 0.943 177.905 176.870 0.153 0.000 1.080 165 L CA 1.204 56.151 54.840 0.178 0.000 0.759 165 L CB -0.279 41.871 42.059 0.152 0.000 0.914 165 L HN -0.013 nan 8.230 nan 0.000 0.439 166 A N -1.011 121.908 122.820 0.165 0.000 2.709 166 A HA 0.581 4.588 4.320 -0.523 0.000 0.332 166 A C -2.023 175.609 177.584 0.081 0.000 1.241 166 A CA -0.987 51.118 52.037 0.113 0.000 0.782 166 A CB 0.191 19.258 19.000 0.111 0.000 1.109 166 A HN 0.148 nan 8.150 nan 0.000 0.472 167 P HA -0.118 nan 4.420 nan 0.000 0.225 167 P C 0.717 178.030 177.300 0.022 0.000 1.148 167 P CA 1.371 64.486 63.100 0.025 0.000 0.779 167 P CB 0.279 31.996 31.700 0.028 0.000 0.780 168 Q N -2.051 117.772 119.800 0.039 0.000 2.135 168 Q HA 0.081 4.107 4.340 -0.523 0.000 0.222 168 Q C 1.366 177.404 176.000 0.064 0.000 0.808 168 Q CA -0.110 55.717 55.803 0.039 0.000 1.049 168 Q CB -0.299 28.455 28.738 0.028 0.000 1.168 168 Q HN 0.339 nan 8.270 nan 0.000 0.483 169 C N -0.961 118.389 119.300 0.083 0.000 2.422 169 C HA 0.025 4.171 4.460 -0.523 0.000 0.286 169 C C 1.563 176.693 174.990 0.233 0.000 1.412 169 C CA 0.094 59.192 59.018 0.134 0.000 1.786 169 C CB -0.627 27.170 27.740 0.095 0.000 1.835 169 C HN 0.323 nan 8.230 nan 0.000 0.533 170 L N 0.478 121.806 121.223 0.175 0.000 2.640 170 L HA 0.265 4.291 4.340 -0.523 0.000 0.230 170 L C 2.330 179.296 176.870 0.160 0.000 1.123 170 L CA 0.895 55.872 54.840 0.229 0.000 0.900 170 L CB -0.848 41.295 42.059 0.139 0.000 1.146 170 L HN 0.227 nan 8.230 nan 0.000 0.484 171 E N 0.447 120.693 120.200 0.076 0.000 2.033 171 E HA -0.235 3.801 4.350 -0.523 0.000 0.199 171 E C 1.177 177.724 176.600 -0.089 0.000 1.011 171 E CA 1.817 58.216 56.400 -0.002 0.000 0.815 171 E CB 0.056 29.745 29.700 -0.018 0.000 0.755 171 E HN 0.326 nan 8.360 nan 0.000 0.451 172 D N -1.276 118.974 120.400 -0.250 0.000 2.363 172 D HA -0.031 4.295 4.640 -0.523 0.000 0.226 172 D C -0.453 175.369 176.300 -0.797 0.000 1.020 172 D CA 0.415 54.076 54.000 -0.565 0.000 0.892 172 D CB 0.020 40.350 40.800 -0.783 0.000 0.900 172 D HN 0.144 nan 8.370 nan 0.000 0.531 173 F N 0.377 120.338 119.950 0.019 0.000 2.550 173 F HA 0.271 4.486 4.527 -0.522 0.000 0.348 173 F C -1.617 174.202 175.800 0.032 0.000 1.219 173 F CA -2.091 55.925 58.000 0.026 0.000 1.203 173 F CB 1.615 40.635 39.000 0.033 0.000 1.436 173 F HN -0.203 nan 8.300 nan 0.000 0.541 174 P HA -0.138 nan 4.420 nan 0.000 0.223 174 P C 1.267 178.633 177.300 0.109 0.000 1.151 174 P CA 1.144 64.297 63.100 0.089 0.000 0.787 174 P CB 0.444 32.167 31.700 0.039 0.000 0.788 175 K N -0.220 120.254 120.400 0.123 0.000 2.217 175 K HA 0.069 4.076 4.320 -0.523 0.000 0.202 175 K C 2.206 178.895 176.600 0.148 0.000 1.051 175 K CA 0.676 57.028 56.287 0.107 0.000 0.952 175 K CB -0.613 31.928 32.500 0.069 0.000 0.736 175 K HN 0.290 nan 8.250 nan 0.000 0.453 176 L N 0.725 122.050 121.223 0.170 0.000 2.072 176 L HA -0.127 3.899 4.340 -0.523 0.000 0.205 176 L C 2.614 179.633 176.870 0.248 0.000 1.079 176 L CA 1.075 56.027 54.840 0.186 0.000 0.752 176 L CB -0.438 41.688 42.059 0.112 0.000 0.906 176 L HN 0.109 nan 8.230 nan 0.000 0.436 177 K N 0.856 121.368 120.400 0.188 0.000 2.044 177 K HA -0.236 3.770 4.320 -0.523 0.000 0.210 177 K C 1.917 178.603 176.600 0.143 0.000 1.049 177 K CA 1.747 58.124 56.287 0.151 0.000 0.927 177 K CB 0.003 32.570 32.500 0.111 0.000 0.713 177 K HN 0.255 nan 8.250 nan 0.000 0.443 178 E N -0.610 119.672 120.200 0.138 0.000 2.106 178 E HA -0.170 3.866 4.350 -0.523 0.000 0.192 178 E C 1.763 178.435 176.600 0.120 0.000 0.984 178 E CA 1.207 57.670 56.400 0.106 0.000 0.806 178 E CB -0.201 29.553 29.700 0.090 0.000 0.750 178 E HN 0.388 nan 8.360 nan 0.000 0.458 179 F N 2.039 122.007 119.950 0.030 0.000 2.102 179 F HA -0.227 3.985 4.527 -0.526 0.000 0.298 179 F C 2.166 178.014 175.800 0.080 0.000 1.105 179 F CA 1.433 59.448 58.000 0.025 0.000 1.239 179 F CB 0.078 39.098 39.000 0.033 0.000 0.991 179 F HN -0.212 nan 8.300 nan 0.000 0.474 180 K N 0.319 120.780 120.400 0.102 0.000 2.032 180 K HA -0.167 3.840 4.320 -0.523 0.000 0.209 180 K C 2.282 178.892 176.600 0.016 0.000 1.048 180 K CA 1.795 58.150 56.287 0.113 0.000 0.927 180 K CB -0.577 32.059 32.500 0.227 0.000 0.712 180 K HN 0.312 nan 8.250 nan 0.000 0.441 181 S N 0.348 116.059 115.700 0.018 0.000 2.383 181 S HA -0.097 4.060 4.470 -0.523 0.000 0.227 181 S C 1.914 176.471 174.600 -0.071 0.000 1.026 181 S CA 0.929 59.125 58.200 -0.007 0.000 0.981 181 S CB -0.115 63.093 63.200 0.015 0.000 0.818 181 S HN 0.327 nan 8.310 nan 0.000 0.472 182 R N 0.842 121.276 120.500 -0.110 0.000 2.083 182 R HA -0.067 3.960 4.340 -0.523 0.000 0.237 182 R C 2.036 178.246 176.300 -0.150 0.000 1.137 182 R CA 1.398 57.425 56.100 -0.121 0.000 0.951 182 R CB -0.318 29.890 30.300 -0.154 0.000 0.851 182 R HN 0.288 nan 8.270 nan 0.000 0.434 183 I N 1.321 121.696 120.570 -0.326 0.000 2.163 183 I HA -0.260 3.597 4.170 -0.523 0.000 0.243 183 I C 1.903 177.835 176.117 -0.308 0.000 1.085 183 I CA 1.701 62.767 61.300 -0.391 0.000 1.347 183 I CB -1.105 36.467 38.000 -0.715 0.000 1.044 183 I HN 0.320 nan 8.210 nan 0.000 0.408 184 E N 0.448 120.464 120.200 -0.306 0.000 2.204 184 E HA -0.199 3.837 4.350 -0.523 0.000 0.194 184 E C 1.175 177.719 176.600 -0.094 0.000 0.989 184 E CA 0.961 57.244 56.400 -0.195 0.000 0.824 184 E CB -0.034 29.614 29.700 -0.086 0.000 0.756 184 E HN 0.472 nan 8.360 nan 0.000 0.477 185 D N 0.184 120.542 120.400 -0.070 0.000 2.349 185 D HA 0.041 4.368 4.640 -0.523 0.000 0.215 185 D C 0.156 176.455 176.300 -0.001 0.000 1.016 185 D CA 0.200 54.182 54.000 -0.031 0.000 0.870 185 D CB 0.114 40.899 40.800 -0.025 0.000 0.917 185 D HN 0.092 nan 8.370 nan 0.000 0.524 186 L N 1.767 122.999 121.223 0.015 0.000 2.534 186 L HA 0.027 4.053 4.340 -0.523 0.000 0.271 186 L C -1.064 175.851 176.870 0.074 0.000 1.178 186 L CA -1.079 53.809 54.840 0.079 0.000 0.907 186 L CB 0.608 42.754 42.059 0.145 0.000 1.164 186 L HN -0.164 nan 8.230 nan 0.000 0.482 187 P HA -0.232 nan 4.420 nan 0.000 0.217 187 P C 1.235 178.559 177.300 0.041 0.000 1.162 187 P CA 1.480 64.601 63.100 0.036 0.000 0.901 187 P CB 0.234 31.949 31.700 0.025 0.000 0.793 188 K N -1.186 119.246 120.400 0.053 0.000 2.147 188 K HA -0.084 3.922 4.320 -0.523 0.000 0.205 188 K C 1.959 178.613 176.600 0.091 0.000 1.049 188 K CA 1.077 57.394 56.287 0.050 0.000 0.936 188 K CB -0.597 31.905 32.500 0.005 0.000 0.722 188 K HN 0.060 nan 8.250 nan 0.000 0.446 189 I N 1.015 121.648 120.570 0.105 0.000 2.252 189 I HA -0.230 3.626 4.170 -0.523 0.000 0.245 189 I C 2.172 178.314 176.117 0.042 0.000 1.102 189 I CA 1.401 62.758 61.300 0.096 0.000 1.385 189 I CB -0.874 37.160 38.000 0.057 0.000 1.064 189 I HN 0.191 nan 8.210 nan 0.000 0.414 190 K N 1.280 121.682 120.400 0.003 0.000 2.026 190 K HA -0.152 3.855 4.320 -0.523 0.000 0.208 190 K C 2.241 178.813 176.600 -0.045 0.000 1.048 190 K CA 1.674 57.935 56.287 -0.044 0.000 0.929 190 K CB -0.054 32.428 32.500 -0.030 0.000 0.713 190 K HN 0.236 nan 8.250 nan 0.000 0.439 191 A N 0.262 123.085 122.820 0.006 0.000 1.902 191 A HA -0.207 3.799 4.320 -0.523 0.000 0.217 191 A C 2.088 179.700 177.584 0.046 0.000 1.181 191 A CA 1.574 53.623 52.037 0.019 0.000 0.623 191 A CB -0.917 18.107 19.000 0.040 0.000 0.818 191 A HN 0.599 nan 8.150 nan 0.000 0.443 192 Y N 0.209 120.484 120.300 -0.041 0.000 2.133 192 Y HA -0.150 4.094 4.550 -0.510 0.000 0.287 192 Y C 2.240 178.094 175.900 -0.077 0.000 1.134 192 Y CA 2.028 60.124 58.100 -0.005 0.000 1.133 192 Y CB -0.487 37.997 38.460 0.040 0.000 0.987 192 Y HN 0.269 nan 8.280 nan 0.000 0.502 193 M N -0.049 119.262 119.600 -0.482 0.000 2.435 193 M HA -0.198 3.969 4.480 -0.523 0.000 0.262 193 M C 1.380 177.240 176.300 -0.734 0.000 1.065 193 M CA 1.695 56.295 55.300 -1.166 0.000 1.076 193 M CB -0.193 31.837 32.600 -0.951 0.000 1.403 193 M HN 0.351 nan 8.290 nan 0.000 0.454 194 E N -0.359 119.639 120.200 -0.335 0.000 2.452 194 E HA 0.023 4.059 4.350 -0.523 0.000 0.197 194 E C 0.792 177.338 176.600 -0.090 0.000 1.022 194 E CA -0.074 56.222 56.400 -0.173 0.000 0.890 194 E CB 0.447 30.085 29.700 -0.103 0.000 0.918 194 E HN 0.412 nan 8.360 nan 0.000 0.496 195 S N 0.210 115.860 115.700 -0.083 0.000 2.624 195 S HA 0.112 4.268 4.470 -0.523 0.000 0.263 195 S C 0.875 175.489 174.600 0.024 0.000 1.287 195 S CA -0.496 57.703 58.200 -0.002 0.000 0.990 195 S CB 1.383 64.621 63.200 0.063 0.000 0.950 195 S HN -0.063 nan 8.310 nan 0.000 0.561 196 E N 0.231 120.457 120.200 0.044 0.000 2.435 196 E HA 0.014 4.050 4.350 -0.523 0.000 0.195 196 E C 1.754 178.392 176.600 0.065 0.000 1.029 196 E CA 0.496 56.927 56.400 0.052 0.000 0.865 196 E CB 0.015 29.739 29.700 0.039 0.000 0.833 196 E HN 0.802 nan 8.360 nan 0.000 0.510 197 K N 0.016 120.466 120.400 0.083 0.000 2.432 197 K HA -0.047 3.960 4.320 -0.523 0.000 0.196 197 K C 0.260 176.919 176.600 0.098 0.000 1.038 197 K CA 0.021 56.377 56.287 0.114 0.000 0.986 197 K CB -0.152 32.452 32.500 0.173 0.000 0.782 197 K HN 0.045 nan 8.250 nan 0.000 0.485 198 F N 2.507 122.345 119.950 -0.188 0.000 2.495 198 F HA 0.258 4.469 4.527 -0.526 0.000 0.365 198 F C -0.116 175.620 175.800 -0.107 0.000 1.090 198 F CA -0.632 57.161 58.000 -0.344 0.000 1.235 198 F CB 0.537 39.236 39.000 -0.502 0.000 1.119 198 F HN -0.150 nan 8.300 nan 0.000 0.562 199 I N 7.345 127.386 120.570 -0.883 0.000 2.312 199 I HA 0.173 4.029 4.170 -0.523 0.000 0.290 199 I C 0.426 176.028 176.117 -0.858 0.000 1.008 199 I CA -0.436 60.504 61.300 -0.599 0.000 1.226 199 I CB 1.679 39.494 38.000 -0.309 0.000 1.371 199 I HN 0.662 nan 8.210 nan 0.000 0.468 200 K N 6.166 126.362 120.400 -0.341 0.000 2.242 200 K HA 0.130 4.136 4.320 -0.523 0.000 0.200 200 K C -0.430 176.226 176.600 0.094 0.000 1.050 200 K CA 0.677 56.952 56.287 -0.021 0.000 0.981 200 K CB 0.578 33.215 32.500 0.228 0.000 0.795 200 K HN 0.597 nan 8.250 nan 0.000 0.477 201 W N 0.877 122.057 121.300 -0.200 0.000 3.363 201 W HA 0.291 4.639 4.660 -0.520 0.000 0.306 201 W C -2.906 173.497 176.519 -0.194 0.000 1.253 201 W CA -1.608 55.608 57.345 -0.215 0.000 1.195 201 W CB 1.465 30.821 29.460 -0.174 0.000 1.366 201 W HN -0.203 nan 8.180 nan 0.000 0.551 202 P HA 0.183 nan 4.420 nan 0.000 0.278 202 P C 0.451 177.060 177.300 -1.151 0.000 1.266 202 P CA -0.270 61.883 63.100 -1.578 0.000 0.807 202 P CB 1.649 32.638 31.700 -1.185 0.000 1.094 203 L N -0.053 120.367 121.223 -1.339 0.000 2.034 203 L HA 0.072 4.098 4.340 -0.523 0.000 0.203 203 L C 1.397 177.981 176.870 -0.476 0.000 1.074 203 L CA 1.753 56.157 54.840 -0.727 0.000 0.748 203 L CB -1.467 40.232 42.059 -0.599 0.000 0.905 203 L HN 0.401 nan 8.230 nan 0.000 0.439 204 N N -0.871 117.505 118.700 -0.540 0.000 2.566 204 N HA 0.197 4.624 4.740 -0.523 0.000 0.299 204 N C 0.083 175.270 175.510 -0.539 0.000 1.277 204 N CA -0.098 52.723 53.050 -0.382 0.000 0.965 204 N CB 0.410 38.644 38.487 -0.421 0.000 1.142 204 N HN 0.101 nan 8.380 nan 0.000 0.596 205 S N -0.390 115.088 115.700 -0.370 0.000 2.584 205 S HA 0.052 4.209 4.470 -0.523 0.000 0.270 205 S C 1.288 175.591 174.600 -0.495 0.000 1.346 205 S CA -0.624 57.242 58.200 -0.556 0.000 1.018 205 S CB 0.306 63.327 63.200 -0.299 0.000 0.899 205 S HN 0.557 nan 8.310 nan 0.000 0.542 206 W N 1.007 122.137 121.300 -0.283 0.000 2.341 206 W HA -0.126 4.220 4.660 -0.522 0.000 0.283 206 W C 1.924 178.306 176.519 -0.228 0.000 1.215 206 W CA 0.367 57.573 57.345 -0.232 0.000 1.211 206 W CB -0.623 28.732 29.460 -0.174 0.000 1.131 206 W HN 0.736 nan 8.180 nan 0.000 0.552 207 I N 0.267 120.831 120.570 -0.010 0.000 2.876 207 I HA 0.047 3.903 4.170 -0.523 0.000 0.264 207 I C 1.455 177.450 176.117 -0.202 0.000 1.204 207 I CA 0.105 61.371 61.300 -0.056 0.000 1.485 207 I CB -0.305 37.696 38.000 0.001 0.000 1.103 207 I HN -0.275 nan 8.210 nan 0.000 0.446 208 A N 0.144 122.680 122.820 -0.473 0.000 2.561 208 A HA -0.011 3.995 4.320 -0.523 0.000 0.234 208 A C 1.487 178.772 177.584 -0.497 0.000 1.055 208 A CA 0.693 52.247 52.037 -0.806 0.000 0.756 208 A CB 0.254 18.409 19.000 -1.408 0.000 0.986 208 A HN 0.414 nan 8.150 nan 0.000 0.505 209 S N 0.533 115.979 115.700 -0.424 0.000 2.419 209 S HA 0.021 4.177 4.470 -0.523 0.000 0.233 209 S C 0.163 174.444 174.600 -0.531 0.000 1.016 209 S CA 1.169 59.169 58.200 -0.334 0.000 0.974 209 S CB -0.298 62.800 63.200 -0.170 0.000 0.786 209 S HN 0.635 nan 8.310 nan 0.000 0.492 210 F N -0.628 118.792 119.950 -0.883 0.000 2.588 210 F HA 0.578 4.791 4.527 -0.523 0.000 0.314 210 F C 0.766 176.227 175.800 -0.564 0.000 1.069 210 F CA -0.035 57.490 58.000 -0.792 0.000 0.931 210 F CB 1.564 39.863 39.000 -1.169 0.000 1.260 210 F HN 0.097 nan 8.300 nan 0.000 0.465 211 G N 1.994 110.209 108.800 -0.974 0.000 2.148 211 G HA2 -0.044 3.602 3.960 -0.523 0.000 0.254 211 G HA3 -0.044 3.602 3.960 -0.523 0.000 0.254 211 G C 0.129 174.507 174.900 -0.870 0.000 0.981 211 G CA 0.244 44.850 45.100 -0.822 0.000 0.670 211 G HN 1.384 nan 8.290 nan 0.000 0.528 212 G N -1.698 106.782 108.800 -0.533 0.000 3.212 212 G HA2 0.940 4.587 3.960 -0.523 0.000 0.188 212 G HA3 0.940 4.587 3.960 -0.523 0.000 0.188 212 G C 1.006 175.922 174.900 0.026 0.000 1.254 212 G CA 0.913 45.775 45.100 -0.397 0.000 0.957 212 G HN 2.000 nan 8.290 nan 0.000 0.596 213 G N -0.420 108.430 108.800 0.084 0.000 2.598 213 G HA2 -0.212 3.434 3.960 -0.523 0.000 0.244 213 G HA3 -0.212 3.434 3.960 -0.523 0.000 0.244 213 G C 0.268 175.376 174.900 0.347 0.000 1.302 213 G CA 0.747 45.962 45.100 0.193 0.000 0.903 213 G HN 0.666 nan 8.290 nan 0.000 0.575 214 D N 0.617 121.154 120.400 0.228 0.000 2.355 214 D HA 0.518 4.845 4.640 -0.523 0.000 0.206 214 D C 1.105 177.476 176.300 0.117 0.000 1.010 214 D CA 1.641 55.764 54.000 0.206 0.000 0.875 214 D CB 0.501 41.354 40.800 0.088 0.000 0.966 214 D HN 0.965 nan 8.370 nan 0.000 0.512 215 A N -0.046 122.690 122.820 -0.140 0.000 2.593 215 A HA 0.773 4.780 4.320 -0.523 0.000 0.290 215 A C -0.956 175.819 177.584 -1.347 0.000 1.126 215 A CA -0.569 51.103 52.037 -0.608 0.000 0.695 215 A CB 0.809 19.616 19.000 -0.323 0.000 1.290 215 A HN 0.077 nan 8.150 nan 0.000 0.414 216 A N 1.030 122.868 122.820 -1.636 0.000 2.520 216 A HA 0.487 4.493 4.320 -0.523 0.000 0.235 216 A C -0.919 176.221 177.584 -0.740 0.000 1.065 216 A CA -0.110 50.927 52.037 -1.667 0.000 0.764 216 A CB -0.438 18.039 19.000 -0.873 0.000 1.002 216 A HN 0.628 nan 8.150 nan 0.000 0.502 217 P HA 0.035 nan 4.420 nan 0.000 0.229 217 P C 0.770 178.035 177.300 -0.058 0.000 1.160 217 P CA 1.180 64.183 63.100 -0.161 0.000 0.777 217 P CB -0.198 31.505 31.700 0.005 0.000 0.814 218 A N 0.000 122.786 122.820 -0.057 0.000 2.254 218 A HA 0.000 4.006 4.320 -0.523 0.000 0.244 218 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 218 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486