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 1otx_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGVGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.687 177.584 0.171 0.000 1.274 1 A CA 0.000 52.175 52.037 0.229 0.000 0.836 1 A CB 0.000 19.083 19.000 0.138 0.000 0.831 2 T N -0.064 114.645 114.554 0.258 0.000 2.889 2 T HA 0.763 5.114 4.350 0.001 0.000 0.278 2 T C -1.992 172.795 174.700 0.146 0.000 0.995 2 T CA -1.596 60.611 62.100 0.178 0.000 0.966 2 T CB 0.926 69.938 68.868 0.240 0.000 1.237 2 T HN 0.165 nan 8.240 nan 0.000 0.591 3 P HA -0.000 nan 4.420 nan 0.000 0.218 3 P C 0.434 177.698 177.300 -0.059 0.000 1.149 3 P CA 1.220 64.351 63.100 0.051 0.000 0.817 3 P CB -0.042 31.726 31.700 0.113 0.000 0.785 4 H N -2.604 116.495 119.070 0.048 0.000 2.784 4 H HA 0.384 4.941 4.556 0.001 0.000 0.273 4 H C 0.181 175.628 175.328 0.198 0.000 1.112 4 H CA -0.175 55.934 56.048 0.101 0.000 1.162 4 H CB 0.163 29.914 29.762 -0.019 0.000 1.586 4 H HN 0.074 nan 8.280 nan 0.000 0.548 5 I N 0.687 121.412 120.570 0.259 0.000 2.534 5 I HA 0.122 4.293 4.170 0.001 0.000 0.286 5 I C -0.535 175.701 176.117 0.200 0.000 1.094 5 I CA -0.462 60.957 61.300 0.199 0.000 1.055 5 I CB 2.163 40.225 38.000 0.104 0.000 1.225 5 I HN 0.149 nan 8.210 nan 0.000 0.435 6 N N 5.838 124.614 118.700 0.127 0.000 2.719 6 N HA 0.621 5.362 4.740 0.001 0.000 0.243 6 N C -0.669 174.910 175.510 0.115 0.000 1.104 6 N CA 0.027 53.147 53.050 0.118 0.000 0.981 6 N CB 0.573 39.095 38.487 0.057 0.000 1.290 6 N HN 0.801 nan 8.380 nan 0.000 0.513 7 A N 2.132 125.096 122.820 0.240 0.000 2.567 7 A HA 0.638 4.958 4.320 0.001 0.000 0.289 7 A C -1.426 176.448 177.584 0.484 0.000 1.177 7 A CA -0.601 51.592 52.037 0.259 0.000 0.694 7 A CB 1.721 20.817 19.000 0.159 0.000 1.292 7 A HN 0.526 nan 8.150 nan 0.000 0.425 8 E N -0.563 119.901 120.200 0.440 0.000 2.343 8 E HA 0.578 4.929 4.350 0.001 0.000 0.270 8 E C -0.670 176.147 176.600 0.363 0.000 0.895 8 E CA -0.831 55.757 56.400 0.313 0.000 0.767 8 E CB 1.533 31.321 29.700 0.147 0.000 1.248 8 E HN 0.701 nan 8.360 nan 0.000 0.440 9 M N 2.874 122.566 119.600 0.153 0.000 2.336 9 M HA 0.249 4.729 4.480 0.001 0.000 0.371 9 M C 0.881 177.293 176.300 0.186 0.000 1.542 9 M CA 2.009 57.396 55.300 0.144 0.000 0.959 9 M CB -0.609 31.991 32.600 -0.000 0.000 2.033 9 M HN 0.679 nan 8.290 nan 0.000 0.472 10 G N 3.287 112.235 108.800 0.247 0.000 2.352 10 G HA2 -0.207 3.753 3.960 0.001 0.000 0.204 10 G HA3 -0.207 3.753 3.960 0.001 0.000 0.204 10 G C 0.697 175.676 174.900 0.131 0.000 1.004 10 G CA 0.146 45.342 45.100 0.160 0.000 0.648 10 G HN 0.644 nan 8.290 nan 0.000 0.491 11 D N 0.229 120.706 120.400 0.129 0.000 2.264 11 D HA 0.107 4.747 4.640 0.001 0.000 0.208 11 D C 0.548 176.686 176.300 -0.269 0.000 0.966 11 D CA 0.768 54.705 54.000 -0.105 0.000 0.864 11 D CB 0.004 40.667 40.800 -0.229 0.000 0.933 11 D HN 0.393 nan 8.370 nan 0.000 0.499 12 F N 0.135 120.123 119.950 0.064 0.000 2.458 12 F HA 0.510 5.038 4.527 0.000 0.000 0.330 12 F C 0.815 176.656 175.800 0.067 0.000 1.082 12 F CA -1.207 56.814 58.000 0.035 0.000 0.995 12 F CB 1.212 40.214 39.000 0.002 0.000 1.170 12 F HN -0.266 nan 8.300 nan 0.000 0.478 13 A N 0.873 123.840 122.820 0.244 0.000 2.310 13 A HA 0.225 4.545 4.320 0.001 0.000 0.260 13 A C 0.717 178.404 177.584 0.172 0.000 1.112 13 A CA -0.049 52.088 52.037 0.166 0.000 0.804 13 A CB -0.059 19.018 19.000 0.129 0.000 1.081 13 A HN 0.850 nan 8.150 nan 0.000 0.499 14 D N -1.377 119.098 120.400 0.124 0.000 2.363 14 D HA 0.080 4.720 4.640 0.001 0.000 0.220 14 D C 0.431 176.785 176.300 0.089 0.000 0.994 14 D CA 0.912 54.975 54.000 0.105 0.000 0.890 14 D CB -0.546 40.305 40.800 0.084 0.000 0.906 14 D HN 0.568 nan 8.370 nan 0.000 0.530 15 V N -2.391 117.578 119.914 0.091 0.000 2.735 15 V HA 0.750 4.870 4.120 0.001 0.000 0.310 15 V C -0.748 175.396 176.094 0.084 0.000 1.061 15 V CA -1.091 61.253 62.300 0.073 0.000 0.913 15 V CB 2.305 34.162 31.823 0.056 0.000 1.005 15 V HN -0.111 nan 8.190 nan 0.000 0.428 16 V N 5.141 125.096 119.914 0.069 0.000 2.638 16 V HA 0.535 4.655 4.120 0.001 0.000 0.306 16 V C -0.537 175.593 176.094 0.060 0.000 1.052 16 V CA -0.549 61.799 62.300 0.080 0.000 0.885 16 V CB 1.610 33.472 31.823 0.066 0.000 0.999 16 V HN 0.850 nan 8.190 nan 0.000 0.424 17 L N 5.278 126.534 121.223 0.055 0.000 2.292 17 L HA 0.589 4.930 4.340 0.001 0.000 0.284 17 L C -0.019 176.889 176.870 0.064 0.000 1.065 17 L CA 0.405 55.268 54.840 0.038 0.000 0.806 17 L CB 1.125 43.182 42.059 -0.004 0.000 1.175 17 L HN 0.569 nan 8.230 nan 0.000 0.431 18 M N 6.530 126.179 119.600 0.082 0.000 2.067 18 M HA 0.395 4.875 4.480 0.001 0.000 0.286 18 M C -2.569 173.760 176.300 0.047 0.000 0.922 18 M CA -1.455 53.905 55.300 0.100 0.000 0.937 18 M CB 2.275 35.006 32.600 0.219 0.000 1.550 18 M HN 0.275 nan 8.290 nan 0.000 0.433 19 P HA 0.300 nan 4.420 nan 0.000 0.283 19 P C 0.272 177.216 177.300 -0.594 0.000 1.278 19 P CA -0.254 62.741 63.100 -0.175 0.000 0.834 19 P CB 1.472 33.151 31.700 -0.034 0.000 1.150 20 G N -0.061 108.410 108.800 -0.548 0.000 2.408 20 G HA2 -0.104 3.856 3.960 0.001 0.000 0.215 20 G HA3 -0.104 3.856 3.960 0.001 0.000 0.215 20 G C 0.329 175.035 174.900 -0.323 0.000 1.156 20 G CA 0.474 45.196 45.100 -0.629 0.000 0.793 20 G HN 0.543 nan 8.290 nan 0.000 0.535 21 D N 0.389 120.666 120.400 -0.204 0.000 2.325 21 D HA 0.283 4.923 4.640 0.001 0.000 0.251 21 D C -1.348 174.914 176.300 -0.064 0.000 1.196 21 D CA -2.382 51.550 54.000 -0.113 0.000 0.866 21 D CB 1.726 42.471 40.800 -0.092 0.000 1.101 21 D HN -0.041 nan 8.370 nan 0.000 0.476 22 P HA -0.124 nan 4.420 nan 0.000 0.216 22 P C 1.467 178.814 177.300 0.078 0.000 1.150 22 P CA 0.947 64.044 63.100 -0.006 0.000 0.843 22 P CB 0.180 31.867 31.700 -0.020 0.000 0.787 23 L N -1.700 119.563 121.223 0.067 0.000 2.275 23 L HA -0.097 4.243 4.340 0.001 0.000 0.215 23 L C 2.462 179.430 176.870 0.163 0.000 1.119 23 L CA 1.000 55.904 54.840 0.107 0.000 0.790 23 L CB -0.504 41.595 42.059 0.067 0.000 0.919 23 L HN -0.081 nan 8.230 nan 0.000 0.443 24 R N 0.315 120.910 120.500 0.158 0.000 2.093 24 R HA 0.040 4.380 4.340 0.001 0.000 0.224 24 R C 2.354 178.829 176.300 0.290 0.000 1.101 24 R CA 1.194 57.471 56.100 0.296 0.000 0.979 24 R CB -0.859 29.598 30.300 0.262 0.000 0.877 24 R HN 0.280 nan 8.270 nan 0.000 0.441 25 A N 1.600 124.539 122.820 0.199 0.000 1.883 25 A HA -0.224 4.096 4.320 0.001 0.000 0.217 25 A C 2.223 179.912 177.584 0.175 0.000 1.186 25 A CA 1.866 54.030 52.037 0.211 0.000 0.624 25 A CB -0.425 18.714 19.000 0.232 0.000 0.822 25 A HN 0.281 nan 8.150 nan 0.000 0.444 26 K N -1.732 118.785 120.400 0.194 0.000 2.026 26 K HA -0.220 4.100 4.320 0.001 0.000 0.208 26 K C 1.994 178.500 176.600 -0.156 0.000 1.048 26 K CA 1.873 58.100 56.287 -0.100 0.000 0.929 26 K CB -0.427 32.156 32.500 0.137 0.000 0.713 26 K HN 0.557 nan 8.250 nan 0.000 0.439 27 Y N 1.338 121.606 120.300 -0.053 0.000 2.181 27 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 27 Y C 1.761 177.634 175.900 -0.045 0.000 1.146 27 Y CA 1.675 59.749 58.100 -0.042 0.000 1.164 27 Y CB -0.093 38.392 38.460 0.043 0.000 0.982 27 Y HN 0.041 nan 8.280 nan 0.000 0.515 28 I N 0.226 120.809 120.570 0.022 0.000 2.226 28 I HA -0.310 3.861 4.170 0.001 0.000 0.245 28 I C 2.692 178.776 176.117 -0.055 0.000 1.100 28 I CA 1.233 62.543 61.300 0.017 0.000 1.374 28 I CB -0.746 37.275 38.000 0.034 0.000 1.057 28 I HN 0.357 nan 8.210 nan 0.000 0.413 29 A N 0.431 123.132 122.820 -0.199 0.000 1.972 29 A HA -0.202 4.119 4.320 0.001 0.000 0.219 29 A C 2.184 179.592 177.584 -0.292 0.000 1.169 29 A CA 1.605 53.471 52.037 -0.286 0.000 0.635 29 A CB -0.481 18.106 19.000 -0.689 0.000 0.810 29 A HN 0.478 nan 8.150 nan 0.000 0.446 30 E N -1.147 118.838 120.200 -0.359 0.000 2.112 30 E HA -0.073 4.278 4.350 0.001 0.000 0.190 30 E C 1.874 178.269 176.600 -0.341 0.000 0.979 30 E CA 1.422 57.631 56.400 -0.317 0.000 0.814 30 E CB -0.193 29.328 29.700 -0.299 0.000 0.762 30 E HN 0.548 nan 8.360 nan 0.000 0.460 31 T N 0.072 114.331 114.554 -0.492 0.000 2.937 31 T HA 0.015 4.365 4.350 0.001 0.000 0.260 31 T C 1.085 175.363 174.700 -0.704 0.000 1.051 31 T CA 0.793 62.475 62.100 -0.696 0.000 1.141 31 T CB 0.003 68.179 68.868 -1.154 0.000 0.879 31 T HN 0.067 nan 8.240 nan 0.000 0.459 32 F N 0.120 119.936 119.950 -0.223 0.000 2.727 32 F HA 0.463 4.991 4.527 0.000 0.000 0.302 32 F C 0.519 176.342 175.800 0.039 0.000 1.107 32 F CA -0.378 57.586 58.000 -0.060 0.000 1.277 32 F CB 0.289 39.239 39.000 -0.083 0.000 1.079 32 F HN -0.058 nan 8.300 nan 0.000 0.594 33 L N 0.973 122.264 121.223 0.113 0.000 2.322 33 L HA 0.404 4.744 4.340 0.001 0.000 0.279 33 L C -0.174 176.703 176.870 0.011 0.000 1.036 33 L CA -0.629 54.264 54.840 0.088 0.000 0.807 33 L CB 1.604 43.695 42.059 0.053 0.000 1.226 33 L HN -0.018 nan 8.230 nan 0.000 0.433 34 E N 0.983 121.197 120.200 0.023 0.000 2.242 34 E HA 0.189 4.539 4.350 0.001 0.000 0.275 34 E C -0.808 175.791 176.600 -0.002 0.000 1.002 34 E CA -0.570 55.825 56.400 -0.010 0.000 0.841 34 E CB 1.052 30.742 29.700 -0.016 0.000 1.109 34 E HN 0.559 nan 8.360 nan 0.000 0.394 35 D N 0.302 120.694 120.400 -0.013 0.000 2.837 35 D HA -0.212 4.428 4.640 0.001 0.000 0.230 35 D C -0.521 175.786 176.300 0.011 0.000 1.152 35 D CA 0.893 54.891 54.000 -0.002 0.000 0.736 35 D CB -1.306 39.495 40.800 0.003 0.000 1.084 35 D HN 0.535 nan 8.370 nan 0.000 0.429 36 A N 0.441 123.262 122.820 0.001 0.000 2.567 36 A HA 0.313 4.633 4.320 0.001 0.000 0.240 36 A C 0.699 178.338 177.584 0.090 0.000 1.053 36 A CA 0.526 52.580 52.037 0.027 0.000 0.755 36 A CB 0.366 19.318 19.000 -0.079 0.000 0.978 36 A HN 0.332 nan 8.150 nan 0.000 0.507 37 R N 1.962 122.555 120.500 0.156 0.000 2.575 37 R HA 0.325 4.665 4.340 0.001 0.000 0.293 37 R C -0.593 175.797 176.300 0.150 0.000 0.983 37 R CA -0.465 55.711 56.100 0.127 0.000 0.887 37 R CB 1.198 31.513 30.300 0.025 0.000 1.184 37 R HN 0.891 nan 8.270 nan 0.000 0.445 38 E N 3.136 123.385 120.200 0.081 0.000 2.324 38 E HA 0.073 4.423 4.350 0.001 0.000 0.271 38 E C 0.371 176.791 176.600 -0.300 0.000 1.028 38 E CA -0.158 56.060 56.400 -0.303 0.000 0.890 38 E CB 1.004 30.554 29.700 -0.251 0.000 1.004 38 E HN 0.527 nan 8.360 nan 0.000 0.431 39 V N 1.175 120.831 119.914 -0.431 0.000 3.477 39 V HA 0.396 4.516 4.120 0.001 0.000 0.297 39 V C -0.162 175.742 176.094 -0.315 0.000 1.433 39 V CA -0.359 61.703 62.300 -0.397 0.000 1.052 39 V CB -0.069 31.359 31.823 -0.659 0.000 0.895 39 V HN 0.557 nan 8.190 nan 0.000 0.438 40 N N 1.605 120.127 118.700 -0.298 0.000 2.647 40 N HA 0.359 5.099 4.740 0.001 0.000 0.259 40 N C -0.600 174.798 175.510 -0.187 0.000 1.098 40 N CA 0.337 53.285 53.050 -0.169 0.000 0.984 40 N CB 1.538 39.985 38.487 -0.068 0.000 1.683 40 N HN 0.172 nan 8.380 nan 0.000 0.501 41 N N 1.482 120.119 118.700 -0.106 0.000 2.081 41 N HA 0.077 4.818 4.740 0.001 0.000 0.230 41 N C -1.020 174.471 175.510 -0.032 0.000 1.351 41 N CA -0.064 52.935 53.050 -0.085 0.000 0.840 41 N CB 0.268 38.708 38.487 -0.078 0.000 1.189 41 N HN 0.193 nan 8.380 nan 0.000 0.503 42 V N 2.300 122.211 119.914 -0.005 0.000 2.694 42 V HA 0.040 4.160 4.120 0.001 0.000 0.306 42 V C 1.202 177.326 176.094 0.050 0.000 1.054 42 V CA 0.238 62.555 62.300 0.029 0.000 1.161 42 V CB -0.310 31.550 31.823 0.062 0.000 0.916 42 V HN 0.432 nan 8.190 nan 0.000 0.490 43 R N 2.747 123.273 120.500 0.044 0.000 3.847 43 R HA -0.243 4.098 4.340 0.001 0.000 0.304 43 R C 1.319 177.643 176.300 0.040 0.000 1.203 43 R CA 0.714 56.852 56.100 0.062 0.000 0.835 43 R CB -1.840 28.541 30.300 0.136 0.000 1.253 43 R HN 1.532 nan 8.270 nan 0.000 0.516 44 G N -0.212 108.595 108.800 0.011 0.000 2.180 44 G HA2 -0.374 3.587 3.960 0.001 0.000 0.263 44 G HA3 -0.374 3.587 3.960 0.001 0.000 0.263 44 G C 0.195 175.077 174.900 -0.031 0.000 0.989 44 G CA 0.558 45.654 45.100 -0.006 0.000 0.692 44 G HN 0.293 nan 8.290 nan 0.000 0.526 45 M N 1.851 121.418 119.600 -0.055 0.000 3.596 45 M HA 0.492 4.973 4.480 0.001 0.000 0.219 45 M C 0.891 177.090 176.300 -0.169 0.000 1.471 45 M CA -0.911 54.300 55.300 -0.148 0.000 1.644 45 M CB -0.736 31.688 32.600 -0.295 0.000 1.083 45 M HN 0.194 nan 8.290 nan 0.000 0.579 46 L N 1.931 123.079 121.223 -0.125 0.000 2.653 46 L HA 0.104 4.445 4.340 0.001 0.000 0.288 46 L C 0.942 177.654 176.870 -0.262 0.000 1.243 46 L CA 0.239 54.958 54.840 -0.203 0.000 0.906 46 L CB -0.514 41.517 42.059 -0.046 0.000 1.154 46 L HN 0.697 nan 8.230 nan 0.000 0.498 47 G N 3.078 111.580 108.800 -0.497 0.000 2.524 47 G HA2 0.735 4.695 3.960 0.001 0.000 0.310 47 G HA3 0.735 4.695 3.960 0.001 0.000 0.310 47 G C -1.435 173.032 174.900 -0.720 0.000 1.279 47 G CA -0.370 44.527 45.100 -0.338 0.000 0.974 47 G HN 0.319 nan 8.290 nan 0.000 0.484 48 F N -0.384 119.540 119.950 -0.045 0.000 2.613 48 F HA 0.670 5.197 4.527 0.001 0.000 0.310 48 F C 0.117 175.865 175.800 -0.086 0.000 1.085 48 F CA -0.716 57.236 58.000 -0.079 0.000 0.945 48 F CB 3.079 42.060 39.000 -0.032 0.000 1.298 48 F HN 0.347 nan 8.300 nan 0.000 0.455 49 T N 1.050 115.661 114.554 0.096 0.000 2.881 49 T HA 0.700 5.050 4.350 0.001 0.000 0.291 49 T C -0.092 174.646 174.700 0.064 0.000 0.990 49 T CA -0.747 61.376 62.100 0.037 0.000 0.976 49 T CB 1.607 70.430 68.868 -0.076 0.000 0.970 49 T HN 0.941 nan 8.240 nan 0.000 0.438 50 G N 1.278 110.122 108.800 0.073 0.000 3.107 50 G HA2 0.743 4.704 3.960 0.001 0.000 0.233 50 G HA3 0.743 4.704 3.960 0.001 0.000 0.233 50 G C -1.172 173.770 174.900 0.070 0.000 1.168 50 G CA -0.476 44.660 45.100 0.061 0.000 0.801 50 G HN 0.644 nan 8.290 nan 0.000 0.605 51 T N -0.343 114.256 114.554 0.076 0.000 2.916 51 T HA 0.516 4.867 4.350 0.001 0.000 0.298 51 T C -2.121 172.660 174.700 0.135 0.000 1.031 51 T CA -0.185 61.967 62.100 0.086 0.000 0.993 51 T CB 1.539 70.430 68.868 0.039 0.000 1.045 51 T HN 0.450 nan 8.240 nan 0.000 0.454 52 Y N 3.210 123.524 120.300 0.023 0.000 2.332 52 Y HA 0.395 4.946 4.550 0.001 0.000 0.326 52 Y C 0.481 176.394 175.900 0.022 0.000 0.978 52 Y CA -0.713 57.404 58.100 0.029 0.000 1.205 52 Y CB 0.582 39.064 38.460 0.036 0.000 1.131 52 Y HN 0.775 nan 8.280 nan 0.000 0.462 53 K N 4.754 124.859 120.400 -0.491 0.000 3.077 53 K HA -0.268 4.052 4.320 0.001 0.000 0.264 53 K C 0.944 177.461 176.600 -0.138 0.000 1.008 53 K CA 1.050 57.119 56.287 -0.363 0.000 0.740 53 K CB -1.573 30.639 32.500 -0.480 0.000 1.273 53 K HN 1.290 nan 8.250 nan 0.000 0.477 54 G N -0.322 108.433 108.800 -0.075 0.000 2.217 54 G HA2 -0.335 3.625 3.960 0.001 0.000 0.246 54 G HA3 -0.335 3.625 3.960 0.001 0.000 0.246 54 G C 0.075 174.987 174.900 0.020 0.000 0.990 54 G CA 0.343 45.430 45.100 -0.021 0.000 0.627 54 G HN 0.305 nan 8.290 nan 0.000 0.522 55 R N 0.993 121.525 120.500 0.053 0.000 2.308 55 R HA 0.359 4.700 4.340 0.001 0.000 0.305 55 R C 0.335 176.694 176.300 0.099 0.000 1.053 55 R CA -0.546 55.606 56.100 0.086 0.000 0.957 55 R CB 0.771 31.145 30.300 0.124 0.000 1.022 55 R HN 0.264 nan 8.270 nan 0.000 0.461 56 K N 4.768 125.215 120.400 0.080 0.000 2.378 56 K HA 0.129 4.449 4.320 0.001 0.000 0.288 56 K C -0.429 176.227 176.600 0.094 0.000 1.057 56 K CA 0.096 56.431 56.287 0.079 0.000 0.971 56 K CB 0.390 32.931 32.500 0.068 0.000 0.975 56 K HN 0.371 nan 8.250 nan 0.000 0.475 57 I N 1.966 122.596 120.570 0.100 0.000 2.892 57 I HA 0.283 4.453 4.170 0.001 0.000 0.306 57 I C -0.309 175.871 176.117 0.105 0.000 1.078 57 I CA -0.751 60.608 61.300 0.098 0.000 1.032 57 I CB 2.199 40.254 38.000 0.091 0.000 1.229 57 I HN 0.567 nan 8.210 nan 0.000 0.435 58 S N 2.301 118.074 115.700 0.122 0.000 2.570 58 S HA 0.713 5.183 4.470 0.001 0.000 0.286 58 S C -1.092 173.603 174.600 0.159 0.000 1.099 58 S CA -0.586 57.713 58.200 0.165 0.000 0.913 58 S CB 2.933 66.298 63.200 0.275 0.000 1.085 58 S HN 0.420 nan 8.310 nan 0.000 0.480 59 V N 4.257 124.286 119.914 0.192 0.000 2.668 59 V HA 0.815 4.935 4.120 0.001 0.000 0.304 59 V C -1.366 174.853 176.094 0.209 0.000 1.071 59 V CA -0.458 61.946 62.300 0.173 0.000 0.894 59 V CB 1.645 33.555 31.823 0.145 0.000 1.008 59 V HN 0.967 nan 8.190 nan 0.000 0.425 60 M N 5.602 125.280 119.600 0.130 0.000 2.365 60 M HA 0.713 5.193 4.480 0.001 0.000 0.287 60 M C -0.037 176.243 176.300 -0.033 0.000 1.154 60 M CA -0.151 55.184 55.300 0.059 0.000 0.941 60 M CB 2.020 34.651 32.600 0.051 0.000 1.704 60 M HN 0.861 nan 8.290 nan 0.000 0.479 61 G N 1.166 109.907 108.800 -0.099 0.000 2.594 61 G HA2 0.308 4.268 3.960 0.001 0.000 0.243 61 G HA3 0.308 4.268 3.960 0.001 0.000 0.243 61 G C -0.186 174.553 174.900 -0.268 0.000 1.229 61 G CA 0.112 45.090 45.100 -0.204 0.000 0.843 61 G HN 1.035 nan 8.290 nan 0.000 0.578 62 H N -1.494 117.495 119.070 -0.135 0.000 3.058 62 H HA 0.453 5.009 4.556 0.001 0.000 0.266 62 H C 1.033 176.389 175.328 0.047 0.000 1.135 62 H CA -0.049 55.948 56.048 -0.086 0.000 1.174 62 H CB -0.173 29.601 29.762 0.021 0.000 1.581 62 H HN 1.337 nan 8.280 nan 0.000 0.553 63 G N 0.074 108.922 108.800 0.081 0.000 2.828 63 G HA2 -0.161 3.800 3.960 0.001 0.000 0.463 63 G HA3 -0.161 3.800 3.960 0.001 0.000 0.463 63 G C -0.965 174.072 174.900 0.228 0.000 1.394 63 G CA -0.383 44.802 45.100 0.141 0.000 0.862 63 G HN 0.454 nan 8.290 nan 0.000 0.540 64 V N 1.968 121.974 119.914 0.153 0.000 2.350 64 V HA 0.741 4.861 4.120 0.001 0.000 0.276 64 V C 1.099 177.242 176.094 0.082 0.000 1.028 64 V CA 1.297 63.657 62.300 0.100 0.000 0.860 64 V CB 0.263 32.104 31.823 0.030 0.000 0.990 64 V HN 2.762 nan 8.190 nan 0.000 0.453 65 G N 4.231 113.069 108.800 0.064 0.000 2.663 65 G HA2 -0.135 3.825 3.960 0.001 0.000 0.686 65 G HA3 -0.135 3.825 3.960 0.001 0.000 0.686 65 G C 0.219 175.108 174.900 -0.017 0.000 1.246 65 G CA -0.260 44.854 45.100 0.023 0.000 0.795 65 G HN 0.568 nan 8.290 nan 0.000 0.627 66 I N 1.210 121.754 120.570 -0.045 0.000 2.179 66 I HA -0.121 4.049 4.170 0.001 0.000 0.242 66 I C 0.204 176.284 176.117 -0.061 0.000 1.088 66 I CA 1.939 63.195 61.300 -0.073 0.000 1.357 66 I CB -1.003 36.954 38.000 -0.071 0.000 1.051 66 I HN 0.406 nan 8.210 nan 0.000 0.409 67 P HA -0.186 nan 4.420 nan 0.000 0.216 67 P C 1.948 179.201 177.300 -0.079 0.000 1.153 67 P CA 1.620 64.688 63.100 -0.053 0.000 0.858 67 P CB 0.047 31.727 31.700 -0.032 0.000 0.789 68 S N -0.758 114.921 115.700 -0.034 0.000 2.338 68 S HA -0.169 4.301 4.470 0.001 0.000 0.218 68 S C 2.057 176.671 174.600 0.022 0.000 1.032 68 S CA 1.695 59.896 58.200 0.002 0.000 0.999 68 S CB -1.262 62.010 63.200 0.121 0.000 0.905 68 S HN 0.356 nan 8.310 nan 0.000 0.439 69 C N 0.963 120.277 119.300 0.022 0.000 2.472 69 C HA 0.238 4.699 4.460 0.001 0.000 0.278 69 C C 2.665 177.606 174.990 -0.082 0.000 1.447 69 C CA 0.387 59.391 59.018 -0.023 0.000 1.773 69 C CB -1.729 25.775 27.740 -0.394 0.000 1.793 69 C HN 0.449 nan 8.230 nan 0.000 0.544 70 S N 1.583 117.216 115.700 -0.111 0.000 2.371 70 S HA 0.023 4.494 4.470 0.001 0.000 0.224 70 S C 1.758 176.246 174.600 -0.187 0.000 1.029 70 S CA 1.496 59.628 58.200 -0.112 0.000 0.978 70 S CB -0.306 62.845 63.200 -0.083 0.000 0.833 70 S HN 0.690 nan 8.310 nan 0.000 0.466 71 I N 0.316 120.709 120.570 -0.295 0.000 2.099 71 I HA -0.239 3.931 4.170 0.001 0.000 0.239 71 I C 2.062 177.898 176.117 -0.468 0.000 1.066 71 I CA 1.569 62.574 61.300 -0.492 0.000 1.324 71 I CB -0.448 37.042 38.000 -0.851 0.000 1.037 71 I HN 0.282 nan 8.210 nan 0.000 0.401 72 Y N 1.114 121.306 120.300 -0.181 0.000 2.181 72 Y HA -0.247 4.303 4.550 0.001 0.000 0.288 72 Y C 3.066 178.876 175.900 -0.150 0.000 1.146 72 Y CA 1.772 59.789 58.100 -0.139 0.000 1.164 72 Y CB -1.488 36.930 38.460 -0.071 0.000 0.982 72 Y HN 0.328 nan 8.280 nan 0.000 0.515 73 T N -1.674 112.878 114.554 -0.005 0.000 2.821 73 T HA -0.184 4.167 4.350 0.001 0.000 0.267 73 T C 1.987 176.603 174.700 -0.139 0.000 1.046 73 T CA 1.321 63.390 62.100 -0.052 0.000 1.139 73 T CB -0.177 68.667 68.868 -0.040 0.000 0.871 73 T HN 0.081 nan 8.240 nan 0.000 0.454 74 K N 1.569 121.820 120.400 -0.249 0.000 2.002 74 K HA -0.134 4.186 4.320 0.001 0.000 0.209 74 K C 2.265 178.641 176.600 -0.372 0.000 1.048 74 K CA 1.868 57.848 56.287 -0.512 0.000 0.930 74 K CB -0.529 31.591 32.500 -0.632 0.000 0.714 74 K HN 0.560 nan 8.250 nan 0.000 0.438 75 E N 0.587 120.657 120.200 -0.217 0.000 2.085 75 E HA -0.177 4.173 4.350 0.001 0.000 0.194 75 E C 2.207 178.866 176.600 0.099 0.000 0.994 75 E CA 1.302 57.674 56.400 -0.047 0.000 0.801 75 E CB -0.089 29.637 29.700 0.043 0.000 0.743 75 E HN 0.264 nan 8.360 nan 0.000 0.453 76 L N 0.422 121.653 121.223 0.013 0.000 2.017 76 L HA -0.193 4.148 4.340 0.001 0.000 0.208 76 L C 2.442 179.339 176.870 0.045 0.000 1.073 76 L CA 0.991 55.834 54.840 0.005 0.000 0.745 76 L CB -0.339 41.597 42.059 -0.206 0.000 0.894 76 L HN 0.182 nan 8.230 nan 0.000 0.432 77 I N -0.295 120.253 120.570 -0.036 0.000 2.315 77 I HA -0.246 3.924 4.170 0.001 0.000 0.248 77 I C 2.538 178.643 176.117 -0.020 0.000 1.117 77 I CA 1.888 63.177 61.300 -0.018 0.000 1.404 77 I CB -0.400 37.585 38.000 -0.024 0.000 1.071 77 I HN 0.427 nan 8.210 nan 0.000 0.419 78 T N -3.928 110.575 114.554 -0.084 0.000 3.051 78 T HA 0.060 4.410 4.350 0.001 0.000 0.255 78 T C 0.912 175.540 174.700 -0.119 0.000 1.085 78 T CA 0.627 62.682 62.100 -0.074 0.000 1.109 78 T CB -0.036 68.770 68.868 -0.104 0.000 0.921 78 T HN 0.187 nan 8.240 nan 0.000 0.488 79 D N -0.583 119.697 120.400 -0.201 0.000 2.500 79 D HA 0.298 4.939 4.640 0.001 0.000 0.218 79 D C -0.007 175.783 176.300 -0.850 0.000 1.140 79 D CA -0.099 53.595 54.000 -0.509 0.000 0.830 79 D CB 0.367 40.771 40.800 -0.660 0.000 1.055 79 D HN 0.453 nan 8.370 nan 0.000 0.512 80 F N -0.338 119.601 119.950 -0.018 0.000 2.775 80 F HA 0.339 4.867 4.527 0.001 0.000 0.313 80 F C 1.516 177.339 175.800 0.039 0.000 1.121 80 F CA -0.541 57.479 58.000 0.033 0.000 1.206 80 F CB 0.937 39.936 39.000 -0.002 0.000 1.052 80 F HN -0.044 nan 8.300 nan 0.000 0.524 81 G N 1.285 110.145 108.800 0.099 0.000 2.296 81 G HA2 -0.295 3.665 3.960 0.001 0.000 0.282 81 G HA3 -0.295 3.665 3.960 0.001 0.000 0.282 81 G C 0.115 175.075 174.900 0.099 0.000 1.014 81 G CA 0.282 45.434 45.100 0.087 0.000 0.812 81 G HN 0.204 nan 8.290 nan 0.000 0.508 82 V N 0.778 120.749 119.914 0.095 0.000 2.479 82 V HA 0.178 4.298 4.120 0.001 0.000 0.281 82 V C 1.457 177.587 176.094 0.061 0.000 1.031 82 V CA 0.257 62.601 62.300 0.073 0.000 1.038 82 V CB 1.294 33.132 31.823 0.025 0.000 0.981 82 V HN 0.305 nan 8.190 nan 0.000 0.478 83 K N 3.527 123.965 120.400 0.065 0.000 2.242 83 K HA 0.200 4.520 4.320 0.001 0.000 0.200 83 K C 0.349 176.984 176.600 0.057 0.000 1.050 83 K CA 0.707 57.029 56.287 0.060 0.000 0.981 83 K CB 0.299 32.833 32.500 0.057 0.000 0.795 83 K HN 0.509 nan 8.250 nan 0.000 0.477 84 K N 0.995 121.429 120.400 0.056 0.000 2.443 84 K HA 0.424 4.744 4.320 0.001 0.000 0.252 84 K C -0.864 175.768 176.600 0.054 0.000 0.933 84 K CA -0.554 55.766 56.287 0.054 0.000 0.792 84 K CB 2.304 34.832 32.500 0.047 0.000 1.185 84 K HN -0.189 nan 8.250 nan 0.000 0.425 85 I N 4.300 124.907 120.570 0.061 0.000 2.418 85 I HA 0.395 4.565 4.170 0.001 0.000 0.287 85 I C -0.345 175.816 176.117 0.073 0.000 1.008 85 I CA -0.603 60.734 61.300 0.062 0.000 1.104 85 I CB 1.433 39.469 38.000 0.061 0.000 1.264 85 I HN 0.576 nan 8.210 nan 0.000 0.438 86 I N 6.126 126.733 120.570 0.063 0.000 2.390 86 I HA 0.333 4.503 4.170 0.001 0.000 0.283 86 I C 0.427 176.586 176.117 0.069 0.000 1.016 86 I CA -0.665 60.671 61.300 0.061 0.000 1.151 86 I CB 1.349 39.366 38.000 0.029 0.000 1.293 86 I HN 0.505 nan 8.210 nan 0.000 0.458 87 R N 6.831 127.380 120.500 0.080 0.000 2.298 87 R HA 0.431 4.771 4.340 0.001 0.000 0.310 87 R C -0.854 175.493 176.300 0.079 0.000 1.068 87 R CA -0.341 55.822 56.100 0.104 0.000 0.957 87 R CB 0.994 31.338 30.300 0.072 0.000 1.003 87 R HN 0.493 nan 8.270 nan 0.000 0.454 88 V N 2.435 122.396 119.914 0.078 0.000 2.266 88 V HA 0.731 4.852 4.120 0.001 0.000 0.271 88 V C 0.111 176.232 176.094 0.044 0.000 1.032 88 V CA -0.330 62.007 62.300 0.061 0.000 0.806 88 V CB 0.841 32.703 31.823 0.066 0.000 1.052 88 V HN 0.859 nan 8.190 nan 0.000 0.449 89 G N 3.215 112.029 108.800 0.024 0.000 3.211 89 G HA2 0.800 4.760 3.960 0.001 0.000 0.262 89 G HA3 0.800 4.760 3.960 0.001 0.000 0.262 89 G C -0.519 174.347 174.900 -0.056 0.000 1.352 89 G CA -0.238 44.848 45.100 -0.023 0.000 1.004 89 G HN 1.118 nan 8.290 nan 0.000 0.559 90 S N -2.089 113.570 115.700 -0.068 0.000 2.578 90 S HA 0.744 5.215 4.470 0.001 0.000 0.301 90 S C -0.062 174.526 174.600 -0.020 0.000 1.091 90 S CA -0.303 57.857 58.200 -0.066 0.000 1.032 90 S CB 0.929 64.068 63.200 -0.103 0.000 1.064 90 S HN 1.692 nan 8.310 nan 0.000 0.508 91 C N -0.300 118.988 119.300 -0.021 0.000 3.318 91 C HA 1.012 5.473 4.460 0.001 0.000 0.329 91 C C 0.318 175.282 174.990 -0.044 0.000 1.449 91 C CA -0.455 58.555 59.018 -0.014 0.000 1.397 91 C CB 0.770 28.505 27.740 -0.008 0.000 1.810 91 C HN 1.212 nan 8.230 nan 0.000 0.449 92 G N 0.164 108.921 108.800 -0.073 0.000 2.415 92 G HA2 0.761 4.722 3.960 0.001 0.000 0.327 92 G HA3 0.761 4.722 3.960 0.001 0.000 0.327 92 G C -0.317 174.460 174.900 -0.206 0.000 1.182 92 G CA 0.095 45.106 45.100 -0.148 0.000 0.924 92 G HN 1.562 nan 8.290 nan 0.000 0.470 93 A N 1.263 123.890 122.820 -0.321 0.000 2.302 93 A HA 0.670 4.990 4.320 0.001 0.000 0.285 93 A C 0.630 177.800 177.584 -0.690 0.000 1.105 93 A CA -0.437 51.337 52.037 -0.438 0.000 0.816 93 A CB 1.822 20.564 19.000 -0.430 0.000 1.067 93 A HN 1.342 nan 8.150 nan 0.000 0.489 94 V N 1.655 121.288 119.914 -0.468 0.000 3.426 94 V HA 0.272 4.392 4.120 0.001 0.000 0.271 94 V C 0.111 176.097 176.094 -0.180 0.000 1.530 94 V CA 0.215 62.311 62.300 -0.340 0.000 1.021 94 V CB -0.254 31.471 31.823 -0.163 0.000 0.824 94 V HN 0.682 nan 8.190 nan 0.000 0.432 95 L N 1.702 122.803 121.223 -0.204 0.000 2.350 95 L HA 0.321 4.661 4.340 0.001 0.000 0.275 95 L C -1.356 175.456 176.870 -0.096 0.000 1.099 95 L CA -1.322 53.397 54.840 -0.202 0.000 0.808 95 L CB 1.268 43.064 42.059 -0.438 0.000 1.149 95 L HN 0.051 nan 8.230 nan 0.000 0.442 96 P HA -0.177 nan 4.420 nan 0.000 0.215 96 P C 0.714 178.033 177.300 0.031 0.000 1.153 96 P CA 1.324 64.442 63.100 0.030 0.000 0.853 96 P CB -0.031 31.683 31.700 0.024 0.000 0.788 97 H N -2.286 116.813 119.070 0.048 0.000 2.612 97 H HA 0.308 4.865 4.556 0.001 0.000 0.285 97 H C -0.521 174.831 175.328 0.041 0.000 1.066 97 H CA -0.336 55.732 56.048 0.034 0.000 1.180 97 H CB -1.175 28.598 29.762 0.019 0.000 1.312 97 H HN -0.120 nan 8.280 nan 0.000 0.606 98 V N 2.725 122.615 119.914 -0.040 0.000 2.443 98 V HA 0.285 4.405 4.120 0.001 0.000 0.293 98 V C -0.402 175.732 176.094 0.067 0.000 1.021 98 V CA -1.029 61.267 62.300 -0.007 0.000 0.848 98 V CB 1.435 33.185 31.823 -0.122 0.000 0.998 98 V HN 0.511 nan 8.190 nan 0.000 0.424 99 K N 4.397 124.841 120.400 0.072 0.000 2.238 99 K HA 0.665 4.985 4.320 0.001 0.000 0.239 99 K C -0.731 175.905 176.600 0.060 0.000 0.987 99 K CA -1.055 55.283 56.287 0.085 0.000 0.857 99 K CB 1.707 34.243 32.500 0.060 0.000 1.154 99 K HN 0.275 nan 8.250 nan 0.000 0.439 100 L N 1.952 123.212 121.223 0.061 0.000 2.554 100 L HA -0.018 4.322 4.340 0.001 0.000 0.293 100 L C 1.314 178.204 176.870 0.033 0.000 1.252 100 L CA 1.191 56.055 54.840 0.040 0.000 0.862 100 L CB -0.509 41.572 42.059 0.038 0.000 1.113 100 L HN 0.821 nan 8.230 nan 0.000 0.510 101 R N -1.029 119.486 120.500 0.026 0.000 3.653 101 R HA -0.171 4.170 4.340 0.001 0.000 0.485 101 R C -0.316 176.005 176.300 0.035 0.000 0.840 101 R CA 0.865 56.984 56.100 0.033 0.000 1.409 101 R CB -1.561 28.762 30.300 0.039 0.000 2.089 101 R HN 0.710 nan 8.270 nan 0.000 0.482 102 D N 0.574 120.993 120.400 0.031 0.000 2.423 102 D HA 0.216 4.856 4.640 0.001 0.000 0.238 102 D C -0.119 176.198 176.300 0.029 0.000 1.142 102 D CA 0.332 54.352 54.000 0.033 0.000 0.884 102 D CB 0.844 41.663 40.800 0.033 0.000 1.199 102 D HN -0.105 nan 8.370 nan 0.000 0.438 103 V N 2.893 122.827 119.914 0.034 0.000 2.370 103 V HA 0.357 4.478 4.120 0.001 0.000 0.283 103 V C 0.046 176.159 176.094 0.031 0.000 1.023 103 V CA -0.743 61.577 62.300 0.032 0.000 0.857 103 V CB 1.309 33.153 31.823 0.034 0.000 0.985 103 V HN 0.398 nan 8.190 nan 0.000 0.443 104 V N 4.262 124.193 119.914 0.029 0.000 2.581 104 V HA 0.683 4.804 4.120 0.001 0.000 0.303 104 V C -0.589 175.528 176.094 0.038 0.000 1.041 104 V CA -0.726 61.595 62.300 0.034 0.000 0.907 104 V CB 2.113 33.955 31.823 0.032 0.000 0.994 104 V HN 0.561 nan 8.190 nan 0.000 0.442 105 I N 3.955 124.550 120.570 0.043 0.000 2.362 105 I HA 0.485 4.655 4.170 0.001 0.000 0.289 105 I C 0.938 177.097 176.117 0.071 0.000 0.994 105 I CA -0.187 61.142 61.300 0.049 0.000 1.158 105 I CB 1.093 39.110 38.000 0.028 0.000 1.315 105 I HN 0.942 nan 8.210 nan 0.000 0.451 106 G N 5.877 114.743 108.800 0.110 0.000 2.770 106 G HA2 0.236 4.197 3.960 0.001 0.000 0.307 106 G HA3 0.236 4.197 3.960 0.001 0.000 0.307 106 G C 0.918 175.922 174.900 0.174 0.000 0.863 106 G CA -0.418 44.778 45.100 0.160 0.000 1.595 106 G HN 0.772 nan 8.290 nan 0.000 0.496 107 M N 2.598 122.250 119.600 0.086 0.000 2.213 107 M HA 0.109 4.590 4.480 0.001 0.000 0.263 107 M C 0.986 177.281 176.300 -0.009 0.000 1.062 107 M CA 1.606 56.919 55.300 0.022 0.000 1.105 107 M CB 0.177 32.796 32.600 0.032 0.000 1.385 107 M HN 0.418 nan 8.290 nan 0.000 0.417 108 G N -0.525 108.323 108.800 0.081 0.000 2.694 108 G HA2 0.706 4.667 3.960 0.001 0.000 0.290 108 G HA3 0.706 4.667 3.960 0.001 0.000 0.290 108 G C -2.092 172.924 174.900 0.192 0.000 1.386 108 G CA -0.311 44.841 45.100 0.086 0.000 0.872 108 G HN 0.359 nan 8.290 nan 0.000 0.475 109 A N -0.430 122.486 122.820 0.160 0.000 2.442 109 A HA 0.594 4.915 4.320 0.001 0.000 0.284 109 A C -0.200 177.363 177.584 -0.035 0.000 1.058 109 A CA -0.519 51.557 52.037 0.065 0.000 0.738 109 A CB 0.363 19.357 19.000 -0.010 0.000 1.242 109 A HN 1.014 nan 8.150 nan 0.000 0.421 110 C N 0.713 119.982 119.300 -0.051 0.000 2.480 110 C HA 0.956 5.416 4.460 0.001 0.000 0.358 110 C C 1.045 175.735 174.990 -0.500 0.000 1.309 110 C CA 0.050 58.999 59.018 -0.114 0.000 2.465 110 C CB 1.190 29.023 27.740 0.155 0.000 2.379 110 C HN 1.007 nan 8.230 nan 0.000 0.642 111 T N -0.705 113.498 114.554 -0.586 0.000 2.775 111 T HA 0.339 4.689 4.350 0.001 0.000 0.320 111 T C -0.948 173.488 174.700 -0.440 0.000 1.597 111 T CA -0.311 61.289 62.100 -0.833 0.000 1.022 111 T CB 1.189 69.806 68.868 -0.419 0.000 1.485 111 T HN 0.785 nan 8.240 nan 0.000 0.494 112 D N 0.597 120.808 120.400 -0.315 0.000 2.431 112 D HA 0.277 4.918 4.640 0.001 0.000 0.213 112 D C 0.824 177.103 176.300 -0.035 0.000 1.130 112 D CA -0.174 53.816 54.000 -0.017 0.000 0.834 112 D CB 0.333 41.231 40.800 0.162 0.000 0.985 112 D HN 0.355 nan 8.370 nan 0.000 0.504 113 S N -0.073 115.575 115.700 -0.087 0.000 2.624 113 S HA 0.236 4.706 4.470 0.001 0.000 0.263 113 S C 0.856 175.439 174.600 -0.030 0.000 1.287 113 S CA -0.444 57.725 58.200 -0.052 0.000 0.990 113 S CB 1.357 64.514 63.200 -0.071 0.000 0.950 113 S HN 0.089 nan 8.310 nan 0.000 0.561 114 K N 0.877 121.268 120.400 -0.016 0.000 2.355 114 K HA 0.118 4.439 4.320 0.001 0.000 0.198 114 K C 1.766 178.364 176.600 -0.004 0.000 1.039 114 K CA 0.645 56.929 56.287 -0.005 0.000 1.075 114 K CB -0.028 32.470 32.500 -0.003 0.000 0.870 114 K HN 0.609 nan 8.250 nan 0.000 0.540 115 V N -0.497 119.411 119.914 -0.011 0.000 2.250 115 V HA -0.397 3.723 4.120 0.001 0.000 0.250 115 V C 1.463 177.552 176.094 -0.009 0.000 1.060 115 V CA 2.204 64.496 62.300 -0.012 0.000 1.030 115 V CB -0.974 30.839 31.823 -0.017 0.000 0.643 115 V HN 0.325 nan 8.190 nan 0.000 0.445 116 N N 0.061 118.765 118.700 0.008 0.000 2.244 116 N HA -0.094 4.647 4.740 0.001 0.000 0.183 116 N C 2.048 177.592 175.510 0.057 0.000 1.016 116 N CA 1.228 54.287 53.050 0.015 0.000 0.866 116 N CB -0.225 38.331 38.487 0.116 0.000 0.980 116 N HN 0.521 nan 8.380 nan 0.000 0.430 117 R N 0.821 121.359 120.500 0.064 0.000 2.096 117 R HA -0.039 4.302 4.340 0.001 0.000 0.235 117 R C 2.078 178.399 176.300 0.036 0.000 1.127 117 R CA 0.836 56.981 56.100 0.075 0.000 0.968 117 R CB -0.354 29.971 30.300 0.042 0.000 0.861 117 R HN 0.322 nan 8.270 nan 0.000 0.440 118 I N 0.439 121.016 120.570 0.010 0.000 2.179 118 I HA -0.262 3.908 4.170 0.001 0.000 0.242 118 I C 2.351 178.459 176.117 -0.014 0.000 1.088 118 I CA 1.402 62.695 61.300 -0.012 0.000 1.357 118 I CB -0.173 37.817 38.000 -0.016 0.000 1.051 118 I HN 0.105 nan 8.210 nan 0.000 0.409 119 R N -0.383 120.110 120.500 -0.012 0.000 2.148 119 R HA -0.092 4.248 4.340 0.001 0.000 0.223 119 R C 0.833 177.178 176.300 0.075 0.000 1.088 119 R CA 0.966 57.048 56.100 -0.029 0.000 0.985 119 R CB -0.007 30.221 30.300 -0.121 0.000 0.880 119 R HN 0.135 nan 8.270 nan 0.000 0.451 120 F N 1.567 121.442 119.950 -0.125 0.000 2.983 120 F HA 0.254 4.781 4.527 0.001 0.000 0.307 120 F C -0.128 175.623 175.800 -0.082 0.000 1.218 120 F CA -0.944 57.011 58.000 -0.076 0.000 1.323 120 F CB -0.168 38.834 39.000 0.003 0.000 0.989 120 F HN -0.160 nan 8.300 nan 0.000 0.509 121 K N 0.978 121.303 120.400 -0.125 0.000 3.003 121 K HA -0.325 3.995 4.320 0.001 0.000 0.257 121 K C 0.295 176.648 176.600 -0.411 0.000 0.958 121 K CA 1.148 57.283 56.287 -0.254 0.000 0.707 121 K CB -1.095 31.225 32.500 -0.299 0.000 1.279 121 K HN 0.533 nan 8.250 nan 0.000 0.479 122 D N -1.370 118.908 120.400 -0.204 0.000 3.076 122 D HA -0.168 4.473 4.640 0.001 0.000 0.218 122 D C -0.069 176.150 176.300 -0.135 0.000 1.156 122 D CA 1.507 55.409 54.000 -0.162 0.000 0.921 122 D CB -0.477 40.213 40.800 -0.183 0.000 1.113 122 D HN 0.572 nan 8.370 nan 0.000 0.418 123 H N -0.111 119.039 119.070 0.133 0.000 2.645 123 H HA 0.496 5.052 4.556 0.001 0.000 0.308 123 H C -0.004 175.509 175.328 0.307 0.000 1.495 123 H CA -0.176 55.981 56.048 0.182 0.000 1.518 123 H CB 0.247 30.081 29.762 0.120 0.000 1.752 123 H HN -0.026 nan 8.280 nan 0.000 0.797 124 D N 0.717 121.386 120.400 0.449 0.000 2.317 124 D HA 0.121 4.762 4.640 0.001 0.000 0.234 124 D C -0.624 175.834 176.300 0.263 0.000 1.112 124 D CA -0.189 53.980 54.000 0.281 0.000 0.840 124 D CB 0.119 41.006 40.800 0.145 0.000 1.078 124 D HN 0.153 nan 8.370 nan 0.000 0.486 125 F N 2.205 122.083 119.950 -0.119 0.000 2.415 125 F HA 0.533 5.060 4.527 0.001 0.000 0.348 125 F C -0.230 175.419 175.800 -0.251 0.000 1.119 125 F CA -1.521 56.162 58.000 -0.527 0.000 1.069 125 F CB 1.071 39.598 39.000 -0.788 0.000 1.124 125 F HN 0.314 nan 8.300 nan 0.000 0.472 126 A N 6.012 128.310 122.820 -0.870 0.000 2.415 126 A HA 0.603 4.924 4.320 0.001 0.000 0.309 126 A C 0.154 177.126 177.584 -1.020 0.000 1.356 126 A CA -0.153 51.484 52.037 -0.667 0.000 0.998 126 A CB -0.951 17.808 19.000 -0.401 0.000 1.145 126 A HN 1.168 nan 8.150 nan 0.000 0.545 127 A N 4.000 126.430 122.820 -0.651 0.000 2.489 127 A HA 0.471 4.791 4.320 0.001 0.000 0.289 127 A C 0.341 177.835 177.584 -0.150 0.000 1.216 127 A CA 0.083 51.933 52.037 -0.312 0.000 0.883 127 A CB -0.945 18.090 19.000 0.058 0.000 1.110 127 A HN 1.315 nan 8.150 nan 0.000 0.523 128 I N -0.464 119.903 120.570 -0.339 0.000 2.689 128 I HA 0.856 5.026 4.170 0.001 0.000 0.299 128 I C 0.249 175.879 176.117 -0.812 0.000 1.059 128 I CA -1.119 59.915 61.300 -0.444 0.000 1.055 128 I CB 2.103 39.924 38.000 -0.298 0.000 1.243 128 I HN 0.493 nan 8.210 nan 0.000 0.425 129 A N 3.413 125.656 122.820 -0.961 0.000 2.267 129 A HA 0.193 4.514 4.320 0.001 0.000 0.271 129 A C -0.177 177.217 177.584 -0.318 0.000 1.131 129 A CA -0.371 51.161 52.037 -0.842 0.000 0.818 129 A CB 0.243 18.931 19.000 -0.519 0.000 1.118 129 A HN 0.919 nan 8.150 nan 0.000 0.501 130 D N -0.167 120.129 120.400 -0.174 0.000 2.317 130 D HA 0.071 4.711 4.640 0.001 0.000 0.252 130 D C 0.724 177.021 176.300 -0.005 0.000 1.174 130 D CA -0.305 53.667 54.000 -0.047 0.000 0.866 130 D CB 0.406 41.196 40.800 -0.017 0.000 1.127 130 D HN 0.398 nan 8.370 nan 0.000 0.467 131 F N 4.714 124.620 119.950 -0.073 0.000 2.063 131 F HA -0.294 4.233 4.527 0.000 0.000 0.298 131 F C 1.606 177.389 175.800 -0.029 0.000 1.105 131 F CA 1.829 59.798 58.000 -0.051 0.000 1.215 131 F CB 0.060 39.035 39.000 -0.041 0.000 0.972 131 F HN 0.414 nan 8.300 nan 0.000 0.483 132 D N -0.065 120.265 120.400 -0.117 0.000 2.178 132 D HA -0.193 4.448 4.640 0.001 0.000 0.201 132 D C 2.392 178.577 176.300 -0.191 0.000 0.980 132 D CA 1.587 55.469 54.000 -0.195 0.000 0.842 132 D CB -0.349 40.445 40.800 -0.010 0.000 0.948 132 D HN 0.403 nan 8.370 nan 0.000 0.472 133 M N 0.055 119.583 119.600 -0.121 0.000 2.200 133 M HA -0.103 4.377 4.480 0.001 0.000 0.265 133 M C 2.310 178.539 176.300 -0.119 0.000 1.066 133 M CA 0.714 55.962 55.300 -0.086 0.000 1.127 133 M CB 0.041 32.618 32.600 -0.038 0.000 1.379 133 M HN -0.122 nan 8.290 nan 0.000 0.420 134 V N 0.140 119.952 119.914 -0.170 0.000 2.358 134 V HA -0.248 3.872 4.120 0.001 0.000 0.246 134 V C 2.359 178.321 176.094 -0.219 0.000 1.047 134 V CA 1.815 64.018 62.300 -0.162 0.000 1.035 134 V CB -0.764 30.965 31.823 -0.156 0.000 0.658 134 V HN 0.459 nan 8.190 nan 0.000 0.452 135 R N 0.286 120.553 120.500 -0.388 0.000 2.075 135 R HA -0.147 4.194 4.340 0.001 0.000 0.232 135 R C 2.258 178.444 176.300 -0.189 0.000 1.126 135 R CA 1.698 57.582 56.100 -0.360 0.000 0.963 135 R CB -0.227 29.728 30.300 -0.576 0.000 0.858 135 R HN 0.524 nan 8.270 nan 0.000 0.435 136 N N 0.749 119.353 118.700 -0.159 0.000 2.069 136 N HA -0.173 4.568 4.740 0.001 0.000 0.191 136 N C 1.631 177.103 175.510 -0.063 0.000 1.031 136 N CA 1.669 54.667 53.050 -0.086 0.000 0.852 136 N CB -0.473 37.976 38.487 -0.063 0.000 1.018 136 N HN 0.315 nan 8.380 nan 0.000 0.423 137 A N 0.769 123.548 122.820 -0.067 0.000 1.902 137 A HA -0.077 4.243 4.320 0.001 0.000 0.217 137 A C 2.530 180.092 177.584 -0.037 0.000 1.181 137 A CA 1.322 53.333 52.037 -0.044 0.000 0.623 137 A CB -0.749 18.229 19.000 -0.037 0.000 0.818 137 A HN 0.122 nan 8.150 nan 0.000 0.443 138 V N 0.453 120.336 119.914 -0.052 0.000 2.427 138 V HA -0.205 3.915 4.120 0.001 0.000 0.248 138 V C 2.061 178.139 176.094 -0.027 0.000 1.051 138 V CA 2.246 64.524 62.300 -0.037 0.000 1.048 138 V CB -0.725 31.069 31.823 -0.049 0.000 0.666 138 V HN 0.483 nan 8.190 nan 0.000 0.456 139 D N 0.425 120.804 120.400 -0.035 0.000 2.149 139 D HA -0.042 4.598 4.640 0.001 0.000 0.201 139 D C 2.229 178.524 176.300 -0.008 0.000 0.972 139 D CA 1.472 55.460 54.000 -0.020 0.000 0.835 139 D CB -0.303 40.482 40.800 -0.026 0.000 0.966 139 D HN 0.412 nan 8.370 nan 0.000 0.476 140 A N 0.943 123.757 122.820 -0.010 0.000 1.933 140 A HA -0.028 4.292 4.320 0.001 0.000 0.218 140 A C 2.268 179.855 177.584 0.006 0.000 1.175 140 A CA 2.002 54.040 52.037 0.001 0.000 0.628 140 A CB -0.593 18.404 19.000 -0.006 0.000 0.814 140 A HN 0.225 nan 8.150 nan 0.000 0.444 141 A N 0.004 122.825 122.820 0.001 0.000 1.873 141 A HA -0.122 4.198 4.320 0.001 0.000 0.215 141 A C 2.056 179.648 177.584 0.012 0.000 1.186 141 A CA 1.715 53.757 52.037 0.008 0.000 0.616 141 A CB -0.329 18.675 19.000 0.006 0.000 0.823 141 A HN 0.352 nan 8.150 nan 0.000 0.442 142 K N 0.210 120.615 120.400 0.009 0.000 2.097 142 K HA -0.027 4.294 4.320 0.001 0.000 0.206 142 K C 2.064 178.673 176.600 0.014 0.000 1.049 142 K CA 1.334 57.627 56.287 0.011 0.000 0.933 142 K CB -0.923 31.582 32.500 0.008 0.000 0.717 142 K HN 0.453 nan 8.250 nan 0.000 0.442 143 A N 0.837 123.666 122.820 0.015 0.000 2.121 143 A HA -0.018 4.303 4.320 0.001 0.000 0.218 143 A C 2.023 179.623 177.584 0.026 0.000 1.154 143 A CA 0.889 52.938 52.037 0.020 0.000 0.679 143 A CB -0.364 18.649 19.000 0.022 0.000 0.795 143 A HN 0.194 nan 8.150 nan 0.000 0.458 144 L N -2.002 119.237 121.223 0.027 0.000 2.616 144 L HA 0.251 4.591 4.340 0.001 0.000 0.229 144 L C 1.685 178.573 176.870 0.030 0.000 1.110 144 L CA 0.529 55.389 54.840 0.033 0.000 0.884 144 L CB 0.121 42.202 42.059 0.036 0.000 1.115 144 L HN 0.515 nan 8.230 nan 0.000 0.481 145 G N 1.098 109.913 108.800 0.025 0.000 2.162 145 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 145 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 145 G C 0.291 175.206 174.900 0.025 0.000 0.976 145 G CA 0.007 45.121 45.100 0.023 0.000 0.655 145 G HN 0.288 nan 8.290 nan 0.000 0.533 146 I N 1.392 121.978 120.570 0.026 0.000 2.472 146 I HA 0.279 4.449 4.170 0.001 0.000 0.290 146 I C -0.024 176.108 176.117 0.025 0.000 1.016 146 I CA -0.741 60.576 61.300 0.028 0.000 1.348 146 I CB 0.747 38.765 38.000 0.031 0.000 1.417 146 I HN -0.030 nan 8.210 nan 0.000 0.521 147 D N 5.125 125.542 120.400 0.028 0.000 2.304 147 D HA 0.547 5.187 4.640 0.001 0.000 0.247 147 D C -0.409 175.908 176.300 0.029 0.000 1.089 147 D CA -0.000 54.016 54.000 0.027 0.000 0.910 147 D CB 1.931 42.749 40.800 0.030 0.000 1.199 147 D HN 0.617 nan 8.370 nan 0.000 0.426 148 A N 2.444 125.280 122.820 0.027 0.000 2.456 148 A HA 0.442 4.762 4.320 0.001 0.000 0.288 148 A C -0.480 177.123 177.584 0.031 0.000 1.042 148 A CA -0.805 51.248 52.037 0.028 0.000 0.738 148 A CB 1.121 20.133 19.000 0.020 0.000 1.266 148 A HN 0.431 nan 8.150 nan 0.000 0.407 149 R N 0.949 121.474 120.500 0.041 0.000 2.357 149 R HA 0.573 4.913 4.340 0.001 0.000 0.296 149 R C -0.697 175.629 176.300 0.044 0.000 1.052 149 R CA -0.448 55.682 56.100 0.049 0.000 0.988 149 R CB 1.568 31.909 30.300 0.068 0.000 1.025 149 R HN 0.416 nan 8.270 nan 0.000 0.469 150 V N 2.166 122.106 119.914 0.043 0.000 2.459 150 V HA 0.817 4.937 4.120 0.001 0.000 0.295 150 V C 0.659 176.785 176.094 0.053 0.000 1.029 150 V CA -0.175 62.150 62.300 0.042 0.000 0.874 150 V CB 1.393 33.235 31.823 0.031 0.000 0.985 150 V HN 1.075 nan 8.190 nan 0.000 0.438 151 G N 3.819 112.655 108.800 0.059 0.000 2.399 151 G HA2 0.108 4.068 3.960 0.001 0.000 0.256 151 G HA3 0.108 4.068 3.960 0.001 0.000 0.256 151 G C -1.437 173.509 174.900 0.077 0.000 1.236 151 G CA -0.750 44.390 45.100 0.067 0.000 0.914 151 G HN 0.469 nan 8.290 nan 0.000 0.482 152 N N 0.389 119.140 118.700 0.084 0.000 2.518 152 N HA 0.627 5.368 4.740 0.001 0.000 0.283 152 N C -0.295 175.278 175.510 0.105 0.000 1.119 152 N CA -0.060 53.048 53.050 0.097 0.000 0.983 152 N CB 1.284 39.836 38.487 0.107 0.000 1.139 152 N HN 0.423 nan 8.380 nan 0.000 0.465 153 L N 1.145 122.432 121.223 0.106 0.000 2.304 153 L HA 0.556 4.896 4.340 0.001 0.000 0.268 153 L C -0.758 176.196 176.870 0.139 0.000 1.010 153 L CA -0.968 53.932 54.840 0.101 0.000 0.813 153 L CB 1.428 43.517 42.059 0.050 0.000 1.315 153 L HN 0.389 nan 8.230 nan 0.000 0.445 154 F N 0.256 120.208 119.950 0.003 0.000 2.499 154 F HA 0.389 4.916 4.527 0.000 0.000 0.333 154 F C -0.361 175.431 175.800 -0.014 0.000 1.138 154 F CA -0.410 57.590 58.000 -0.001 0.000 0.945 154 F CB 1.645 40.654 39.000 0.015 0.000 1.181 154 F HN 0.222 nan 8.300 nan 0.000 0.435 155 S N 5.305 120.698 115.700 -0.512 0.000 2.411 155 S HA 0.727 5.198 4.470 0.001 0.000 0.294 155 S C -0.073 174.291 174.600 -0.393 0.000 1.115 155 S CA -0.552 57.455 58.200 -0.322 0.000 1.071 155 S CB 0.827 63.855 63.200 -0.286 0.000 0.967 155 S HN 0.783 nan 8.310 nan 0.000 0.488 156 A N 2.344 125.131 122.820 -0.054 0.000 2.306 156 A HA 0.524 4.845 4.320 0.001 0.000 0.314 156 A C 0.476 178.085 177.584 0.043 0.000 1.164 156 A CA -0.629 51.457 52.037 0.081 0.000 0.822 156 A CB 0.470 19.622 19.000 0.253 0.000 1.130 156 A HN 0.649 nan 8.150 nan 0.000 0.496 157 D N 0.605 121.032 120.400 0.044 0.000 2.271 157 D HA 0.098 4.738 4.640 0.001 0.000 0.206 157 D C -0.011 176.339 176.300 0.082 0.000 0.967 157 D CA 1.211 55.236 54.000 0.042 0.000 0.867 157 D CB 0.138 40.953 40.800 0.025 0.000 0.960 157 D HN 0.458 nan 8.370 nan 0.000 0.509 158 L N 1.161 122.445 121.223 0.102 0.000 2.324 158 L HA 0.230 4.570 4.340 0.001 0.000 0.274 158 L C 0.652 177.607 176.870 0.143 0.000 1.012 158 L CA -0.683 54.237 54.840 0.135 0.000 0.859 158 L CB 1.562 43.694 42.059 0.121 0.000 1.224 158 L HN -0.151 nan 8.230 nan 0.000 0.429 159 F N 3.269 123.199 119.950 -0.034 0.000 2.192 159 F HA -0.193 4.334 4.527 0.001 0.000 0.301 159 F C 0.555 176.204 175.800 -0.252 0.000 1.079 159 F CA 1.403 59.295 58.000 -0.181 0.000 1.303 159 F CB 0.108 38.899 39.000 -0.348 0.000 1.024 159 F HN 0.294 nan 8.300 nan 0.000 0.494 160 Y N 0.761 121.237 120.300 0.294 0.000 2.921 160 Y HA 0.293 4.843 4.550 0.001 0.000 0.346 160 Y C 0.468 176.436 175.900 0.113 0.000 1.182 160 Y CA -0.996 57.217 58.100 0.189 0.000 1.319 160 Y CB -0.046 38.544 38.460 0.217 0.000 1.403 160 Y HN -0.177 nan 8.280 nan 0.000 0.554 161 S N 3.661 119.465 115.700 0.174 0.000 2.531 161 S HA 0.131 4.602 4.470 0.001 0.000 0.279 161 S C -0.877 173.772 174.600 0.081 0.000 1.305 161 S CA -1.069 57.179 58.200 0.080 0.000 1.058 161 S CB 0.667 63.824 63.200 -0.071 0.000 0.899 161 S HN 0.485 nan 8.310 nan 0.000 0.493 162 P HA 0.111 nan 4.420 nan 0.000 0.245 162 P C -0.348 176.960 177.300 0.014 0.000 1.212 162 P CA 0.310 63.438 63.100 0.048 0.000 0.774 162 P CB -0.000 31.724 31.700 0.041 0.000 0.999 163 D N 0.308 120.687 120.400 -0.036 0.000 2.479 163 D HA 0.294 4.934 4.640 0.001 0.000 0.247 163 D C 1.451 177.665 176.300 -0.144 0.000 1.119 163 D CA -0.588 53.365 54.000 -0.079 0.000 0.922 163 D CB 0.247 40.983 40.800 -0.108 0.000 1.014 163 D HN -0.060 nan 8.370 nan 0.000 0.510 164 G N 2.337 111.123 108.800 -0.024 0.000 2.448 164 G HA2 -0.192 3.768 3.960 0.001 0.000 0.218 164 G HA3 -0.192 3.768 3.960 0.001 0.000 0.218 164 G C 1.203 176.123 174.900 0.032 0.000 1.135 164 G CA 0.216 45.361 45.100 0.075 0.000 0.784 164 G HN 0.483 nan 8.290 nan 0.000 0.543 165 E N -0.566 119.620 120.200 -0.024 0.000 2.204 165 E HA -0.121 4.229 4.350 0.001 0.000 0.195 165 E C 2.250 178.803 176.600 -0.078 0.000 0.990 165 E CA 0.745 57.132 56.400 -0.021 0.000 0.821 165 E CB -0.126 29.562 29.700 -0.020 0.000 0.750 165 E HN 0.357 nan 8.360 nan 0.000 0.477 166 M N -0.128 119.348 119.600 -0.207 0.000 2.213 166 M HA -0.123 4.358 4.480 0.001 0.000 0.263 166 M C 1.326 177.426 176.300 -0.333 0.000 1.062 166 M CA 1.502 56.614 55.300 -0.313 0.000 1.105 166 M CB -0.278 32.044 32.600 -0.463 0.000 1.385 166 M HN 0.083 nan 8.290 nan 0.000 0.417 167 F N -0.068 119.795 119.950 -0.145 0.000 2.269 167 F HA -0.212 4.316 4.527 0.001 0.000 0.301 167 F C 1.847 177.584 175.800 -0.105 0.000 1.082 167 F CA 0.700 58.608 58.000 -0.153 0.000 1.360 167 F CB -0.473 38.460 39.000 -0.111 0.000 1.041 167 F HN 0.182 nan 8.300 nan 0.000 0.512 168 D N -0.060 120.396 120.400 0.093 0.000 2.144 168 D HA -0.120 4.520 4.640 0.001 0.000 0.200 168 D C 2.456 178.781 176.300 0.042 0.000 0.978 168 D CA 1.005 55.039 54.000 0.056 0.000 0.833 168 D CB -0.592 40.231 40.800 0.040 0.000 0.961 168 D HN 0.080 nan 8.370 nan 0.000 0.470 169 V N 0.955 120.885 119.914 0.027 0.000 2.358 169 V HA -0.226 3.894 4.120 0.001 0.000 0.246 169 V C 2.484 178.657 176.094 0.132 0.000 1.047 169 V CA 1.287 63.642 62.300 0.091 0.000 1.035 169 V CB -0.403 31.437 31.823 0.029 0.000 0.658 169 V HN 0.198 nan 8.190 nan 0.000 0.452 170 M N -0.445 119.151 119.600 -0.007 0.000 2.086 170 M HA -0.228 4.252 4.480 0.001 0.000 0.261 170 M C 2.290 178.625 176.300 0.058 0.000 1.067 170 M CA 2.110 57.403 55.300 -0.012 0.000 1.116 170 M CB -0.543 31.973 32.600 -0.141 0.000 1.348 170 M HN 0.404 nan 8.290 nan 0.000 0.407 171 E N 0.993 121.213 120.200 0.035 0.000 2.038 171 E HA -0.269 4.081 4.350 0.001 0.000 0.195 171 E C 2.011 178.606 176.600 -0.009 0.000 1.000 171 E CA 1.522 57.928 56.400 0.009 0.000 0.803 171 E CB -0.062 29.640 29.700 0.004 0.000 0.750 171 E HN 0.356 nan 8.360 nan 0.000 0.448 172 K N -0.528 119.856 120.400 -0.027 0.000 2.211 172 K HA -0.184 4.136 4.320 0.001 0.000 0.204 172 K C 0.917 177.306 176.600 -0.351 0.000 1.047 172 K CA 1.345 57.530 56.287 -0.169 0.000 0.935 172 K CB -0.092 32.293 32.500 -0.193 0.000 0.728 172 K HN 0.236 nan 8.250 nan 0.000 0.452 173 Y N -0.027 120.279 120.300 0.010 0.000 2.532 173 Y HA 0.230 4.781 4.550 0.001 0.000 0.283 173 Y C 1.004 176.923 175.900 0.032 0.000 1.181 173 Y CA 0.260 58.373 58.100 0.022 0.000 1.256 173 Y CB 0.798 39.273 38.460 0.024 0.000 1.112 173 Y HN 0.286 nan 8.280 nan 0.000 0.521 174 G N 0.811 109.651 108.800 0.067 0.000 2.249 174 G HA2 -0.284 3.676 3.960 0.001 0.000 0.273 174 G HA3 -0.284 3.676 3.960 0.001 0.000 0.273 174 G C -0.005 174.943 174.900 0.080 0.000 1.036 174 G CA -0.154 44.987 45.100 0.068 0.000 0.824 174 G HN 0.161 nan 8.290 nan 0.000 0.504 175 I N 0.497 121.119 120.570 0.087 0.000 2.668 175 I HA 0.040 4.211 4.170 0.001 0.000 0.285 175 I C 1.962 178.102 176.117 0.039 0.000 1.168 175 I CA -0.163 61.192 61.300 0.092 0.000 1.424 175 I CB 0.582 38.645 38.000 0.106 0.000 1.377 175 I HN 0.107 nan 8.210 nan 0.000 0.560 176 L N 5.360 126.610 121.223 0.045 0.000 2.270 176 L HA 0.164 4.505 4.340 0.001 0.000 0.210 176 L C 1.050 177.910 176.870 -0.016 0.000 1.104 176 L CA 0.412 55.258 54.840 0.009 0.000 0.804 176 L CB -0.179 41.902 42.059 0.036 0.000 0.937 176 L HN 0.784 nan 8.230 nan 0.000 0.450 177 G N -0.718 108.092 108.800 0.016 0.000 2.755 177 G HA2 0.471 4.431 3.960 0.001 0.000 0.297 177 G HA3 0.471 4.431 3.960 0.001 0.000 0.297 177 G C -1.695 173.239 174.900 0.057 0.000 1.441 177 G CA -0.365 44.734 45.100 -0.000 0.000 0.964 177 G HN -0.282 nan 8.290 nan 0.000 0.540 178 V N 1.947 121.887 119.914 0.044 0.000 2.350 178 V HA 0.555 4.676 4.120 0.001 0.000 0.276 178 V C 0.139 176.283 176.094 0.083 0.000 1.028 178 V CA -0.325 62.054 62.300 0.131 0.000 0.860 178 V CB 0.406 32.317 31.823 0.147 0.000 0.990 178 V HN 1.019 nan 8.190 nan 0.000 0.453 179 E N 4.534 124.789 120.200 0.093 0.000 2.475 179 E HA 0.684 5.034 4.350 0.001 0.000 0.221 179 E C -0.388 176.242 176.600 0.050 0.000 0.793 179 E CA -0.892 55.542 56.400 0.057 0.000 0.922 179 E CB 1.323 31.037 29.700 0.023 0.000 1.778 179 E HN 0.299 nan 8.360 nan 0.000 0.392 180 M N -0.441 119.176 119.600 0.027 0.000 2.848 180 M HA 0.356 4.836 4.480 0.001 0.000 0.420 180 M C -0.560 175.709 176.300 -0.051 0.000 1.304 180 M CA 0.170 55.473 55.300 0.006 0.000 0.844 180 M CB 0.800 33.439 32.600 0.064 0.000 1.451 180 M HN 0.458 nan 8.290 nan 0.000 0.511 181 E N 0.120 120.255 120.200 -0.109 0.000 2.684 181 E HA 0.339 4.689 4.350 0.001 0.000 0.204 181 E C 1.785 178.218 176.600 -0.279 0.000 0.900 181 E CA 0.764 57.047 56.400 -0.195 0.000 1.481 181 E CB -0.143 29.396 29.700 -0.269 0.000 1.468 181 E HN 0.266 nan 8.360 nan 0.000 0.778 182 A N 1.953 124.578 122.820 -0.324 0.000 1.887 182 A HA -0.347 3.973 4.320 0.001 0.000 0.225 182 A C 2.396 179.606 177.584 -0.623 0.000 1.464 182 A CA 3.298 54.986 52.037 -0.581 0.000 0.717 182 A CB -1.422 17.292 19.000 -0.477 0.000 0.848 182 A HN 0.333 nan 8.150 nan 0.000 0.477 183 A N -1.303 121.310 122.820 -0.345 0.000 1.986 183 A HA 0.040 4.360 4.320 0.001 0.000 0.220 183 A C 2.461 179.991 177.584 -0.091 0.000 1.171 183 A CA 2.411 54.349 52.037 -0.166 0.000 0.640 183 A CB -1.470 17.437 19.000 -0.154 0.000 0.811 183 A HN 1.077 nan 8.150 nan 0.000 0.451 184 G N 0.012 108.726 108.800 -0.144 0.000 2.414 184 G HA2 -0.092 3.868 3.960 0.001 0.000 0.215 184 G HA3 -0.092 3.868 3.960 0.001 0.000 0.215 184 G C 1.399 176.263 174.900 -0.059 0.000 1.188 184 G CA 1.005 46.053 45.100 -0.087 0.000 0.783 184 G HN 0.360 nan 8.290 nan 0.000 0.537 185 I N 0.377 120.859 120.570 -0.146 0.000 2.127 185 I HA -0.185 3.985 4.170 0.001 0.000 0.241 185 I C 2.576 178.773 176.117 0.134 0.000 1.075 185 I CA 1.062 62.322 61.300 -0.066 0.000 1.334 185 I CB -1.629 36.276 38.000 -0.158 0.000 1.040 185 I HN 0.316 nan 8.210 nan 0.000 0.405 186 Y N 1.029 121.345 120.300 0.027 0.000 2.256 186 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 186 Y C 2.717 178.707 175.900 0.150 0.000 1.155 186 Y CA 0.395 58.538 58.100 0.071 0.000 1.203 186 Y CB -0.581 37.901 38.460 0.037 0.000 0.980 186 Y HN 0.244 nan 8.280 nan 0.000 0.530 187 G N -0.309 108.658 108.800 0.279 0.000 2.404 187 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 187 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 187 G C 1.677 176.640 174.900 0.105 0.000 1.174 187 G CA 1.008 46.215 45.100 0.179 0.000 0.780 187 G HN 0.223 nan 8.290 nan 0.000 0.537 188 V N 1.612 121.612 119.914 0.143 0.000 2.307 188 V HA -0.105 4.016 4.120 0.001 0.000 0.245 188 V C 3.346 179.601 176.094 0.269 0.000 1.045 188 V CA 1.962 64.403 62.300 0.235 0.000 1.024 188 V CB -0.850 31.074 31.823 0.168 0.000 0.651 188 V HN 0.463 nan 8.190 nan 0.000 0.449 189 A N 0.121 123.062 122.820 0.202 0.000 1.892 189 A HA -0.213 4.107 4.320 0.001 0.000 0.218 189 A C 2.424 180.093 177.584 0.143 0.000 1.188 189 A CA 2.447 54.591 52.037 0.178 0.000 0.631 189 A CB -0.868 18.232 19.000 0.166 0.000 0.822 189 A HN 0.592 nan 8.150 nan 0.000 0.447 190 A N -0.591 122.304 122.820 0.125 0.000 1.902 190 A HA -0.175 4.145 4.320 0.001 0.000 0.217 190 A C 2.073 179.634 177.584 -0.038 0.000 1.181 190 A CA 1.825 53.903 52.037 0.068 0.000 0.623 190 A CB -0.533 18.538 19.000 0.119 0.000 0.818 190 A HN 0.697 nan 8.150 nan 0.000 0.443 191 E N -1.391 118.744 120.200 -0.109 0.000 2.106 191 E HA -0.129 4.221 4.350 0.001 0.000 0.192 191 E C 0.970 177.295 176.600 -0.459 0.000 0.984 191 E CA 1.037 57.241 56.400 -0.328 0.000 0.806 191 E CB -0.136 29.287 29.700 -0.463 0.000 0.750 191 E HN 0.630 nan 8.360 nan 0.000 0.458 192 F N -0.197 119.747 119.950 -0.011 0.000 2.693 192 F HA 0.327 4.854 4.527 0.000 0.000 0.303 192 F C 0.938 176.742 175.800 0.006 0.000 1.097 192 F CA 0.377 58.374 58.000 -0.005 0.000 1.330 192 F CB 1.220 40.217 39.000 -0.006 0.000 1.067 192 F HN 0.101 nan 8.300 nan 0.000 0.565 193 G N 1.404 110.270 108.800 0.110 0.000 2.385 193 G HA2 0.076 4.037 3.960 0.001 0.000 0.294 193 G HA3 0.076 4.037 3.960 0.001 0.000 0.294 193 G C -0.144 174.814 174.900 0.098 0.000 1.070 193 G CA 0.002 45.153 45.100 0.084 0.000 1.172 193 G HN 0.739 nan 8.290 nan 0.000 0.516 194 A N 0.159 123.040 122.820 0.103 0.000 2.535 194 A HA 0.984 5.304 4.320 0.001 0.000 0.296 194 A C -0.291 177.341 177.584 0.080 0.000 1.248 194 A CA -0.667 51.424 52.037 0.089 0.000 0.686 194 A CB 1.252 20.309 19.000 0.096 0.000 1.315 194 A HN 0.602 nan 8.150 nan 0.000 0.460 195 K N -0.742 119.701 120.400 0.072 0.000 2.371 195 K HA 0.764 5.085 4.320 0.001 0.000 0.251 195 K C -0.814 175.832 176.600 0.077 0.000 0.934 195 K CA -0.366 55.957 56.287 0.061 0.000 0.798 195 K CB 2.483 35.009 32.500 0.043 0.000 1.204 195 K HN 1.064 nan 8.250 nan 0.000 0.427 196 A N 1.921 124.793 122.820 0.086 0.000 2.556 196 A HA 0.843 5.163 4.320 0.001 0.000 0.294 196 A C -2.034 175.660 177.584 0.182 0.000 1.091 196 A CA -0.665 51.466 52.037 0.157 0.000 0.704 196 A CB 1.509 20.664 19.000 0.257 0.000 1.300 196 A HN 0.558 nan 8.150 nan 0.000 0.406 197 L N 0.081 121.446 121.223 0.238 0.000 2.472 197 L HA 0.778 5.118 4.340 0.001 0.000 0.260 197 L C -0.928 176.083 176.870 0.234 0.000 0.963 197 L CA 0.250 55.238 54.840 0.246 0.000 0.829 197 L CB 2.524 44.637 42.059 0.090 0.000 1.348 197 L HN 0.659 nan 8.230 nan 0.000 0.408 198 T N 5.612 120.322 114.554 0.259 0.000 2.792 198 T HA 0.679 5.029 4.350 0.001 0.000 0.280 198 T C -0.476 174.275 174.700 0.085 0.000 0.990 198 T CA -0.108 62.054 62.100 0.103 0.000 0.960 198 T CB 0.767 69.620 68.868 -0.025 0.000 0.939 198 T HN 0.425 nan 8.240 nan 0.000 0.439 199 I N 2.410 123.012 120.570 0.055 0.000 2.433 199 I HA 0.516 4.686 4.170 0.001 0.000 0.292 199 I C -0.418 175.719 176.117 0.032 0.000 1.001 199 I CA -0.695 60.629 61.300 0.041 0.000 1.119 199 I CB 1.569 39.587 38.000 0.029 0.000 1.289 199 I HN 0.543 nan 8.210 nan 0.000 0.438 200 C N 3.279 122.594 119.300 0.026 0.000 2.712 200 C HA 0.591 5.052 4.460 0.001 0.000 0.308 200 C C 0.224 175.220 174.990 0.010 0.000 1.201 200 C CA -0.398 58.628 59.018 0.013 0.000 1.554 200 C CB 2.206 29.951 27.740 0.007 0.000 2.117 200 C HN 0.682 nan 8.230 nan 0.000 0.480 201 T N 2.061 116.612 114.554 -0.005 0.000 2.758 201 T HA 0.321 4.671 4.350 0.001 0.000 0.285 201 T C -0.117 174.571 174.700 -0.021 0.000 0.981 201 T CA -0.245 61.853 62.100 -0.003 0.000 0.965 201 T CB 0.985 69.851 68.868 -0.004 0.000 0.927 201 T HN 0.455 nan 8.240 nan 0.000 0.448 202 V N 4.602 124.509 119.914 -0.012 0.000 2.420 202 V HA 0.024 4.144 4.120 0.001 0.000 0.274 202 V C 1.580 177.661 176.094 -0.021 0.000 1.003 202 V CA 0.390 62.676 62.300 -0.024 0.000 1.092 202 V CB -0.081 31.728 31.823 -0.022 0.000 1.002 202 V HN 1.131 nan 8.190 nan 0.000 0.473 203 S N 2.221 117.902 115.700 -0.031 0.000 2.524 203 S HA 0.098 4.568 4.470 0.001 0.000 0.216 203 S C 0.399 174.994 174.600 -0.007 0.000 0.987 203 S CA 0.148 58.331 58.200 -0.028 0.000 0.909 203 S CB -0.015 63.156 63.200 -0.047 0.000 0.781 203 S HN 0.904 nan 8.310 nan 0.000 0.521 204 D N -0.913 119.480 120.400 -0.012 0.000 2.694 204 D HA 0.108 4.748 4.640 0.001 0.000 0.260 204 D C -1.831 174.462 176.300 -0.012 0.000 1.250 204 D CA -0.537 53.469 54.000 0.009 0.000 0.763 204 D CB 0.583 41.389 40.800 0.010 0.000 1.311 204 D HN 0.104 nan 8.370 nan 0.000 0.420 205 H N 1.190 120.233 119.070 -0.045 0.000 2.504 205 H HA 0.356 4.912 4.556 0.001 0.000 0.322 205 H C 0.864 176.139 175.328 -0.089 0.000 1.055 205 H CA -0.451 55.551 56.048 -0.076 0.000 1.231 205 H CB 1.598 31.320 29.762 -0.066 0.000 1.417 205 H HN 0.438 nan 8.280 nan 0.000 0.472 206 I N 3.399 123.851 120.570 -0.196 0.000 2.454 206 I HA -0.232 3.938 4.170 0.001 0.000 0.254 206 I C 2.143 178.224 176.117 -0.059 0.000 1.156 206 I CA 0.653 61.799 61.300 -0.257 0.000 1.433 206 I CB 0.109 37.659 38.000 -0.749 0.000 1.082 206 I HN 0.418 nan 8.210 nan 0.000 0.432 207 R N 0.196 120.805 120.500 0.181 0.000 2.057 207 R HA -0.013 4.328 4.340 0.001 0.000 0.224 207 R C 2.415 178.558 176.300 -0.261 0.000 1.136 207 R CA 1.974 58.063 56.100 -0.018 0.000 0.968 207 R CB -1.386 28.947 30.300 0.055 0.000 0.863 207 R HN 0.401 nan 8.270 nan 0.000 0.433 208 T N -2.537 111.873 114.554 -0.240 0.000 2.985 208 T HA -0.047 4.303 4.350 0.001 0.000 0.266 208 T C 0.063 174.680 174.700 -0.138 0.000 1.076 208 T CA 0.309 62.230 62.100 -0.297 0.000 1.135 208 T CB -0.318 68.345 68.868 -0.343 0.000 0.890 208 T HN 0.567 nan 8.240 nan 0.000 0.480 209 H N 1.426 120.488 119.070 -0.012 0.000 3.199 209 H HA -0.071 4.485 4.556 0.001 0.000 0.366 209 H C -1.109 174.221 175.328 0.003 0.000 1.274 209 H CA -0.011 56.034 56.048 -0.004 0.000 1.239 209 H CB -1.679 28.078 29.762 -0.008 0.000 1.556 209 H HN 0.612 nan 8.280 nan 0.000 0.440 210 E N 2.157 122.435 120.200 0.130 0.000 2.265 210 E HA 0.235 4.585 4.350 0.001 0.000 0.262 210 E C -0.591 176.044 176.600 0.058 0.000 0.889 210 E CA -0.763 55.682 56.400 0.076 0.000 0.789 210 E CB 1.824 31.556 29.700 0.054 0.000 1.221 210 E HN 0.227 nan 8.360 nan 0.000 0.414 211 Q N 0.477 120.303 119.800 0.043 0.000 2.171 211 Q HA 0.289 4.629 4.340 0.001 0.000 0.217 211 Q C -0.186 175.824 176.000 0.017 0.000 0.995 211 Q CA -0.623 55.198 55.803 0.030 0.000 0.979 211 Q CB 0.434 29.191 28.738 0.030 0.000 1.152 211 Q HN 0.570 nan 8.270 nan 0.000 0.525 212 T N -1.864 112.691 114.554 0.003 0.000 2.871 212 T HA 0.291 4.642 4.350 0.001 0.000 0.296 212 T C 0.124 174.824 174.700 0.000 0.000 0.998 212 T CA -0.266 61.830 62.100 -0.006 0.000 1.162 212 T CB 0.166 69.015 68.868 -0.031 0.000 0.947 212 T HN 0.500 nan 8.240 nan 0.000 0.536 213 T N 1.597 116.155 114.554 0.007 0.000 2.838 213 T HA 0.654 5.005 4.350 0.001 0.000 0.292 213 T C 0.204 174.912 174.700 0.013 0.000 1.113 213 T CA 0.578 62.684 62.100 0.010 0.000 1.008 213 T CB 0.948 69.823 68.868 0.012 0.000 1.259 213 T HN 2.008 nan 8.240 nan 0.000 0.520 214 A N 0.621 123.449 122.820 0.013 0.000 6.343 214 A HA 0.114 4.434 4.320 0.001 0.000 0.266 214 A C 1.402 178.997 177.584 0.020 0.000 2.062 214 A CA 1.004 53.051 52.037 0.016 0.000 0.719 214 A CB -1.783 17.227 19.000 0.018 0.000 1.093 214 A HN 2.105 nan 8.150 nan 0.000 0.380 215 A N -1.637 121.197 122.820 0.024 0.000 2.251 215 A HA 0.312 4.633 4.320 0.001 0.000 0.209 215 A C 1.471 179.080 177.584 0.041 0.000 1.187 215 A CA 1.411 53.467 52.037 0.030 0.000 0.823 215 A CB -0.557 18.460 19.000 0.028 0.000 0.846 215 A HN 0.762 nan 8.150 nan 0.000 0.486 216 E N 0.721 120.944 120.200 0.038 0.000 2.051 216 E HA -0.268 4.082 4.350 0.001 0.000 0.192 216 E C 2.166 178.803 176.600 0.062 0.000 0.991 216 E CA 1.544 57.972 56.400 0.046 0.000 0.799 216 E CB -0.318 29.404 29.700 0.037 0.000 0.748 216 E HN 0.795 nan 8.360 nan 0.000 0.449 217 R N 1.393 121.925 120.500 0.053 0.000 2.134 217 R HA -0.310 4.030 4.340 0.001 0.000 0.248 217 R C 2.288 178.672 176.300 0.139 0.000 1.143 217 R CA 2.032 58.170 56.100 0.063 0.000 0.957 217 R CB -0.634 29.679 30.300 0.022 0.000 0.867 217 R HN 0.214 nan 8.270 nan 0.000 0.441 218 Q N 0.642 120.517 119.800 0.126 0.000 1.927 218 Q HA -0.168 4.172 4.340 0.001 0.000 0.210 218 Q C 1.949 178.056 176.000 0.177 0.000 1.001 218 Q CA 2.822 58.718 55.803 0.155 0.000 0.862 218 Q CB -0.267 28.523 28.738 0.088 0.000 0.934 218 Q HN 0.467 nan 8.270 nan 0.000 0.420 219 T N 0.300 114.932 114.554 0.129 0.000 2.737 219 T HA -0.166 4.185 4.350 0.001 0.000 0.269 219 T C 1.806 176.589 174.700 0.140 0.000 1.040 219 T CA 1.810 63.984 62.100 0.125 0.000 1.142 219 T CB -0.510 68.410 68.868 0.088 0.000 0.861 219 T HN 0.435 nan 8.240 nan 0.000 0.456 220 T N 1.349 115.986 114.554 0.139 0.000 2.867 220 T HA 0.070 4.420 4.350 0.001 0.000 0.268 220 T C 1.485 176.307 174.700 0.204 0.000 1.057 220 T CA 0.561 62.740 62.100 0.132 0.000 1.136 220 T CB -0.388 68.539 68.868 0.097 0.000 0.874 220 T HN 0.532 nan 8.240 nan 0.000 0.466 221 F N 2.259 122.230 119.950 0.034 0.000 2.146 221 F HA -0.131 4.397 4.527 0.001 0.000 0.298 221 F C 2.063 177.900 175.800 0.062 0.000 1.096 221 F CA 0.535 58.549 58.000 0.023 0.000 1.275 221 F CB 0.009 39.003 39.000 -0.010 0.000 1.008 221 F HN 0.092 nan 8.300 nan 0.000 0.480 222 N N 0.933 119.726 118.700 0.155 0.000 2.331 222 N HA -0.159 4.582 4.740 0.001 0.000 0.180 222 N C 1.120 176.674 175.510 0.073 0.000 1.019 222 N CA 1.163 54.283 53.050 0.117 0.000 0.881 222 N CB -0.523 38.152 38.487 0.313 0.000 0.972 222 N HN 0.413 nan 8.380 nan 0.000 0.435 223 D N 1.284 121.745 120.400 0.101 0.000 2.084 223 D HA -0.139 4.501 4.640 0.001 0.000 0.194 223 D C 1.930 178.244 176.300 0.023 0.000 0.990 223 D CA 0.609 54.648 54.000 0.066 0.000 0.826 223 D CB -0.198 40.646 40.800 0.074 0.000 0.971 223 D HN 0.231 nan 8.370 nan 0.000 0.453 224 M N 0.500 120.133 119.600 0.054 0.000 2.082 224 M HA -0.194 4.287 4.480 0.001 0.000 0.258 224 M C 1.764 178.031 176.300 -0.055 0.000 1.069 224 M CA 1.451 56.772 55.300 0.035 0.000 1.102 224 M CB 0.063 32.728 32.600 0.108 0.000 1.336 224 M HN -0.092 nan 8.290 nan 0.000 0.404 225 I N 0.498 120.981 120.570 -0.145 0.000 2.179 225 I HA -0.259 3.912 4.170 0.001 0.000 0.242 225 I C 2.359 178.196 176.117 -0.466 0.000 1.088 225 I CA 1.471 62.520 61.300 -0.419 0.000 1.357 225 I CB -1.694 35.755 38.000 -0.919 0.000 1.051 225 I HN 0.326 nan 8.210 nan 0.000 0.409 226 K N 1.565 121.769 120.400 -0.327 0.000 2.032 226 K HA -0.100 4.220 4.320 0.001 0.000 0.209 226 K C 2.023 178.546 176.600 -0.129 0.000 1.048 226 K CA 1.417 57.603 56.287 -0.168 0.000 0.927 226 K CB -0.473 32.037 32.500 0.018 0.000 0.712 226 K HN 0.272 nan 8.250 nan 0.000 0.441 227 I N 0.157 120.675 120.570 -0.087 0.000 2.179 227 I HA -0.294 3.876 4.170 0.001 0.000 0.242 227 I C 2.273 178.340 176.117 -0.083 0.000 1.088 227 I CA 1.315 62.581 61.300 -0.056 0.000 1.357 227 I CB -0.484 37.499 38.000 -0.028 0.000 1.051 227 I HN 0.234 nan 8.210 nan 0.000 0.409 228 A N 1.036 123.787 122.820 -0.114 0.000 1.883 228 A HA -0.178 4.142 4.320 0.001 0.000 0.217 228 A C 2.314 179.802 177.584 -0.160 0.000 1.186 228 A CA 1.537 53.505 52.037 -0.114 0.000 0.624 228 A CB -0.891 18.040 19.000 -0.116 0.000 0.822 228 A HN 0.379 nan 8.150 nan 0.000 0.444 229 L N -0.777 120.275 121.223 -0.285 0.000 2.027 229 L HA -0.165 4.175 4.340 0.001 0.000 0.206 229 L C 2.739 179.478 176.870 -0.218 0.000 1.074 229 L CA 1.323 55.906 54.840 -0.429 0.000 0.745 229 L CB -0.601 40.865 42.059 -0.987 0.000 0.898 229 L HN 0.348 nan 8.230 nan 0.000 0.433 230 E N 0.201 120.337 120.200 -0.107 0.000 2.077 230 E HA -0.188 4.162 4.350 0.001 0.000 0.193 230 E C 2.363 178.974 176.600 0.017 0.000 0.989 230 E CA 1.657 58.079 56.400 0.037 0.000 0.800 230 E CB -0.380 29.350 29.700 0.049 0.000 0.746 230 E HN 0.535 nan 8.360 nan 0.000 0.452 231 S N 0.655 116.343 115.700 -0.019 0.000 2.420 231 S HA -0.128 4.343 4.470 0.001 0.000 0.237 231 S C 2.214 176.809 174.600 -0.008 0.000 1.023 231 S CA 1.324 59.513 58.200 -0.018 0.000 0.991 231 S CB -0.599 62.581 63.200 -0.033 0.000 0.792 231 S HN 0.051 nan 8.310 nan 0.000 0.488 232 V N 1.949 121.858 119.914 -0.008 0.000 2.427 232 V HA -0.058 4.062 4.120 0.001 0.000 0.248 232 V C 2.519 178.637 176.094 0.039 0.000 1.051 232 V CA 1.587 63.894 62.300 0.012 0.000 1.048 232 V CB -0.816 31.011 31.823 0.007 0.000 0.666 232 V HN 0.484 nan 8.190 nan 0.000 0.456 233 L N -0.912 120.348 121.223 0.062 0.000 2.056 233 L HA -0.140 4.200 4.340 0.001 0.000 0.207 233 L C 2.417 179.314 176.870 0.046 0.000 1.078 233 L CA 1.092 55.977 54.840 0.074 0.000 0.749 233 L CB -0.630 41.495 42.059 0.111 0.000 0.901 233 L HN 0.275 nan 8.230 nan 0.000 0.433 234 L N 0.273 121.516 121.223 0.033 0.000 2.079 234 L HA -0.122 4.219 4.340 0.001 0.000 0.210 234 L C 2.632 179.510 176.870 0.013 0.000 1.081 234 L CA 1.916 56.767 54.840 0.018 0.000 0.752 234 L CB -1.331 40.731 42.059 0.005 0.000 0.896 234 L HN 0.212 nan 8.230 nan 0.000 0.433 235 G N -1.191 107.616 108.800 0.012 0.000 2.422 235 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 235 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 235 G C 1.264 176.177 174.900 0.022 0.000 1.140 235 G CA 0.682 45.789 45.100 0.011 0.000 0.775 235 G HN 0.348 nan 8.290 nan 0.000 0.545 236 D N 1.147 121.564 120.400 0.029 0.000 2.144 236 D HA 0.059 4.699 4.640 0.001 0.000 0.200 236 D C 2.021 178.338 176.300 0.028 0.000 0.978 236 D CA 1.441 55.460 54.000 0.032 0.000 0.833 236 D CB -0.161 40.662 40.800 0.039 0.000 0.961 236 D HN 0.465 nan 8.370 nan 0.000 0.470 237 K N 0.000 120.415 120.400 0.026 0.000 2.780 237 K HA 0.000 4.320 4.320 0.001 0.000 0.191 237 K CA 0.000 56.300 56.287 0.022 0.000 0.838 237 K CB 0.000 32.513 32.500 0.021 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543