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 3gp1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMXXXXX XXXXXXXXXX XXXXXXHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 0.000 177.289 177.300 -0.018 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 E N 0.598 120.788 120.200 -0.016 0.000 2.351 3 E HA 0.152 4.491 4.350 -0.018 0.000 0.255 3 E C 1.119 177.713 176.600 -0.011 0.000 1.188 3 E CA -0.613 55.790 56.400 0.006 0.000 0.940 3 E CB 1.362 31.109 29.700 0.078 0.000 1.094 3 E HN 0.594 nan 8.360 nan 0.000 0.474 4 L N 1.672 122.874 121.223 -0.036 0.000 2.013 4 L HA -0.173 4.157 4.340 -0.018 0.000 0.212 4 L C -0.881 175.928 176.870 -0.102 0.000 1.073 4 L CA 1.786 56.567 54.840 -0.099 0.000 0.753 4 L CB -0.962 41.005 42.059 -0.155 0.000 0.890 4 L HN 0.368 nan 8.230 nan 0.000 0.432 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 1.062 178.330 177.300 -0.054 0.000 1.150 5 P CA 1.498 64.537 63.100 -0.103 0.000 0.837 5 P CB 0.023 31.654 31.700 -0.114 0.000 0.786 6 E N -0.745 119.437 120.200 -0.029 0.000 2.106 6 E HA -0.095 4.244 4.350 -0.018 0.000 0.192 6 E C 1.937 178.530 176.600 -0.012 0.000 0.984 6 E CA 0.913 57.304 56.400 -0.015 0.000 0.806 6 E CB -0.572 29.125 29.700 -0.005 0.000 0.750 6 E HN 0.042 nan 8.360 nan 0.000 0.458 7 V N 1.520 121.418 119.914 -0.028 0.000 2.343 7 V HA -0.253 3.856 4.120 -0.018 0.000 0.247 7 V C 2.348 178.422 176.094 -0.034 0.000 1.051 7 V CA 1.964 64.247 62.300 -0.028 0.000 1.036 7 V CB -0.463 31.320 31.823 -0.066 0.000 0.654 7 V HN 0.194 nan 8.190 nan 0.000 0.451 8 E N 0.771 120.943 120.200 -0.046 0.000 2.085 8 E HA -0.195 4.145 4.350 -0.018 0.000 0.194 8 E C 2.212 178.790 176.600 -0.037 0.000 0.994 8 E CA 2.181 58.552 56.400 -0.048 0.000 0.801 8 E CB -0.641 29.026 29.700 -0.055 0.000 0.743 8 E HN 0.595 nan 8.360 nan 0.000 0.453 9 T N 0.610 115.148 114.554 -0.026 0.000 2.746 9 T HA -0.113 4.226 4.350 -0.018 0.000 0.267 9 T C 1.961 176.661 174.700 -0.002 0.000 1.039 9 T CA 1.512 63.603 62.100 -0.014 0.000 1.142 9 T CB -0.301 68.563 68.868 -0.007 0.000 0.866 9 T HN 0.152 nan 8.240 nan 0.000 0.444 10 I N 0.587 121.164 120.570 0.012 0.000 2.179 10 I HA -0.187 3.972 4.170 -0.018 0.000 0.242 10 I C 2.850 178.962 176.117 -0.008 0.000 1.088 10 I CA 1.279 62.602 61.300 0.037 0.000 1.357 10 I CB -0.355 37.698 38.000 0.089 0.000 1.051 10 I HN 0.122 nan 8.210 nan 0.000 0.409 11 R N 1.039 121.510 120.500 -0.048 0.000 2.094 11 R HA -0.252 4.077 4.340 -0.018 0.000 0.239 11 R C 2.519 178.770 176.300 -0.082 0.000 1.137 11 R CA 2.057 58.093 56.100 -0.106 0.000 0.943 11 R CB -0.325 29.911 30.300 -0.106 0.000 0.850 11 R HN 0.259 nan 8.270 nan 0.000 0.433 12 R N -0.127 120.341 120.500 -0.052 0.000 2.096 12 R HA -0.107 4.223 4.340 -0.018 0.000 0.235 12 R C 2.147 178.430 176.300 -0.028 0.000 1.127 12 R CA 2.130 58.206 56.100 -0.040 0.000 0.968 12 R CB -0.202 30.080 30.300 -0.030 0.000 0.861 12 R HN 0.476 nan 8.270 nan 0.000 0.440 13 T N -1.527 113.019 114.554 -0.014 0.000 3.009 13 T HA -0.034 4.306 4.350 -0.018 0.000 0.258 13 T C 1.796 176.502 174.700 0.009 0.000 1.063 13 T CA 0.294 62.396 62.100 0.002 0.000 1.139 13 T CB -0.103 68.775 68.868 0.017 0.000 0.890 13 T HN 0.121 nan 8.240 nan 0.000 0.471 14 L N 0.720 121.947 121.223 0.006 0.000 2.093 14 L HA 0.248 4.577 4.340 -0.018 0.000 0.208 14 L C 2.263 179.129 176.870 -0.007 0.000 1.085 14 L CA 1.080 55.932 54.840 0.020 0.000 0.755 14 L CB -1.158 40.913 42.059 0.020 0.000 0.904 14 L HN 0.257 nan 8.230 nan 0.000 0.435 15 L N 1.032 122.227 121.223 -0.046 0.000 1.978 15 L HA -0.169 4.160 4.340 -0.018 0.000 0.218 15 L C -0.578 176.266 176.870 -0.045 0.000 1.075 15 L CA 2.486 57.291 54.840 -0.058 0.000 0.767 15 L CB -1.990 40.025 42.059 -0.074 0.000 0.890 15 L HN 0.235 nan 8.230 nan 0.000 0.434 16 P HA -0.154 nan 4.420 nan 0.000 0.222 16 P C 1.880 179.157 177.300 -0.038 0.000 1.147 16 P CA 1.427 64.506 63.100 -0.035 0.000 0.790 16 P CB -0.104 31.581 31.700 -0.023 0.000 0.780 17 L N -0.821 120.387 121.223 -0.025 0.000 2.492 17 L HA 0.119 4.449 4.340 -0.018 0.000 0.223 17 L C 2.249 179.078 176.870 -0.069 0.000 1.132 17 L CA 0.697 55.526 54.840 -0.019 0.000 0.850 17 L CB -0.425 41.651 42.059 0.029 0.000 0.966 17 L HN 0.002 nan 8.230 nan 0.000 0.454 18 I N -5.961 114.549 120.570 -0.099 0.000 4.526 18 I HA 0.199 4.358 4.170 -0.018 0.000 0.330 18 I C 0.767 176.736 176.117 -0.246 0.000 1.323 18 I CA -0.279 60.882 61.300 -0.233 0.000 1.218 18 I CB 0.638 38.582 38.000 -0.094 0.000 1.233 18 I HN -0.188 nan 8.210 nan 0.000 0.430 19 V N 3.955 123.787 119.914 -0.137 0.000 2.673 19 V HA 0.357 4.467 4.120 -0.018 0.000 0.303 19 V C 1.522 177.538 176.094 -0.130 0.000 1.046 19 V CA 1.776 64.011 62.300 -0.109 0.000 1.126 19 V CB 0.338 32.119 31.823 -0.070 0.000 0.934 19 V HN 0.825 nan 8.190 nan 0.000 0.487 20 G N 4.514 113.249 108.800 -0.109 0.000 2.179 20 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.260 20 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.260 20 G C 0.290 175.115 174.900 -0.126 0.000 0.977 20 G CA 0.547 45.591 45.100 -0.093 0.000 0.641 20 G HN 0.726 nan 8.290 nan 0.000 0.533 21 K N 0.862 121.116 120.400 -0.243 0.000 2.185 21 K HA 0.510 4.819 4.320 -0.018 0.000 0.271 21 K C -0.171 176.370 176.600 -0.099 0.000 1.013 21 K CA 0.031 56.124 56.287 -0.323 0.000 0.943 21 K CB 0.932 32.863 32.500 -0.948 0.000 0.998 21 K HN 0.101 nan 8.250 nan 0.000 0.468 22 T N 2.787 117.392 114.554 0.085 0.000 2.794 22 T HA 0.348 4.688 4.350 -0.018 0.000 0.280 22 T C 0.386 175.287 174.700 0.336 0.000 0.987 22 T CA -0.665 61.538 62.100 0.172 0.000 0.993 22 T CB 0.558 69.483 68.868 0.094 0.000 0.939 22 T HN 0.339 nan 8.240 nan 0.000 0.449 23 I N 2.935 123.673 120.570 0.280 0.000 2.517 23 I HA 0.102 4.261 4.170 -0.018 0.000 0.285 23 I C 1.504 177.679 176.117 0.095 0.000 1.106 23 I CA 0.209 61.615 61.300 0.178 0.000 1.402 23 I CB 0.781 38.844 38.000 0.105 0.000 1.399 23 I HN 0.811 nan 8.210 nan 0.000 0.535 24 E N 3.365 123.602 120.200 0.061 0.000 2.340 24 E HA 0.020 4.359 4.350 -0.018 0.000 0.198 24 E C -0.209 176.395 176.600 0.007 0.000 0.961 24 E CA 0.250 56.673 56.400 0.039 0.000 0.905 24 E CB 0.689 30.419 29.700 0.051 0.000 0.884 24 E HN 0.679 nan 8.360 nan 0.000 0.491 25 D N -1.127 119.261 120.400 -0.021 0.000 2.609 25 D HA 0.300 4.929 4.640 -0.018 0.000 0.239 25 D C -1.774 174.483 176.300 -0.072 0.000 1.229 25 D CA -0.573 53.404 54.000 -0.038 0.000 0.808 25 D CB 2.444 43.223 40.800 -0.035 0.000 1.448 25 D HN -0.143 nan 8.370 nan 0.000 0.433 26 V N 2.446 122.303 119.914 -0.095 0.000 2.525 26 V HA 0.547 4.657 4.120 -0.018 0.000 0.299 26 V C -0.363 175.591 176.094 -0.234 0.000 1.034 26 V CA -0.694 61.495 62.300 -0.185 0.000 0.863 26 V CB 1.789 33.549 31.823 -0.105 0.000 0.999 26 V HN 0.408 nan 8.190 nan 0.000 0.423 27 R N 4.887 125.175 120.500 -0.353 0.000 2.387 27 R HA 0.745 5.075 4.340 -0.018 0.000 0.314 27 R C -1.204 174.586 176.300 -0.849 0.000 0.958 27 R CA -0.560 55.241 56.100 -0.499 0.000 0.846 27 R CB 2.227 32.318 30.300 -0.349 0.000 1.147 27 R HN 0.597 nan 8.270 nan 0.000 0.447 28 I N 3.577 123.655 120.570 -0.820 0.000 2.410 28 I HA 0.219 4.378 4.170 -0.018 0.000 0.286 28 I C -0.196 175.544 176.117 -0.628 0.000 1.009 28 I CA -0.362 60.548 61.300 -0.649 0.000 1.111 28 I CB 1.237 39.018 38.000 -0.365 0.000 1.262 28 I HN 0.619 nan 8.210 nan 0.000 0.443 29 F N 4.225 124.224 119.950 0.081 0.000 2.717 29 F HA 0.154 4.671 4.527 -0.017 0.000 0.295 29 F C 0.629 176.597 175.800 0.279 0.000 1.117 29 F CA -0.320 57.769 58.000 0.148 0.000 1.361 29 F CB 0.259 39.350 39.000 0.152 0.000 1.112 29 F HN 0.432 nan 8.300 nan 0.000 0.594 30 W N 3.404 124.765 121.300 0.101 0.000 2.533 30 W HA 0.271 4.920 4.660 -0.018 0.000 0.291 30 W C -2.467 174.001 176.519 -0.085 0.000 1.013 30 W CA -1.953 55.391 57.345 -0.000 0.000 1.436 30 W CB 1.632 31.035 29.460 -0.095 0.000 1.291 30 W HN -0.133 nan 8.180 nan 0.000 0.396 31 P HA -0.185 nan 4.420 nan 0.000 0.219 31 P C 1.273 178.285 177.300 -0.479 0.000 1.146 31 P CA 1.652 64.500 63.100 -0.420 0.000 0.808 31 P CB 0.364 31.833 31.700 -0.385 0.000 0.779 32 N N -0.687 117.576 118.700 -0.728 0.000 2.364 32 N HA -0.103 4.627 4.740 -0.018 0.000 0.183 32 N C 1.544 176.930 175.510 -0.206 0.000 1.022 32 N CA 0.753 53.522 53.050 -0.467 0.000 0.883 32 N CB -0.631 37.571 38.487 -0.474 0.000 0.965 32 N HN 0.127 nan 8.380 nan 0.000 0.438 33 I N 0.747 121.253 120.570 -0.107 0.000 2.264 33 I HA -0.165 3.995 4.170 -0.018 0.000 0.248 33 I C 0.462 176.432 176.117 -0.246 0.000 1.111 33 I CA 0.607 61.871 61.300 -0.061 0.000 1.382 33 I CB -0.848 37.169 38.000 0.028 0.000 1.060 33 I HN -0.030 nan 8.210 nan 0.000 0.418 34 I N 2.521 122.858 120.570 -0.388 0.000 2.505 34 I HA 0.021 4.180 4.170 -0.018 0.000 0.287 34 I C 1.513 177.402 176.117 -0.380 0.000 1.104 34 I CA 0.451 61.431 61.300 -0.534 0.000 1.387 34 I CB 0.349 37.917 38.000 -0.721 0.000 1.404 34 I HN 0.174 nan 8.210 nan 0.000 0.528 35 R N 3.793 124.038 120.500 -0.425 0.000 2.221 35 R HA 0.181 4.511 4.340 -0.018 0.000 0.195 35 R C 0.427 176.596 176.300 -0.218 0.000 0.956 35 R CA 0.437 56.299 56.100 -0.396 0.000 1.064 35 R CB 0.228 30.141 30.300 -0.645 0.000 1.049 35 R HN 0.613 nan 8.270 nan 0.000 0.534 36 H N 0.666 119.554 119.070 -0.303 0.000 2.947 36 H HA 0.337 4.885 4.556 -0.013 0.000 0.354 36 H C -2.718 172.575 175.328 -0.059 0.000 1.085 36 H CA -1.993 53.968 56.048 -0.145 0.000 1.253 36 H CB 3.061 32.728 29.762 -0.158 0.000 1.757 36 H HN -0.221 nan 8.280 nan 0.000 0.523 37 P HA -0.018 nan 4.420 nan 0.000 0.269 37 P C 0.973 178.064 177.300 -0.348 0.000 1.217 37 P CA -0.034 62.588 63.100 -0.796 0.000 0.783 37 P CB 0.927 32.387 31.700 -0.399 0.000 0.898 38 R N -0.246 120.098 120.500 -0.261 0.000 2.120 38 R HA -0.097 4.232 4.340 -0.018 0.000 0.234 38 R C 0.810 177.021 176.300 -0.148 0.000 1.123 38 R CA 1.352 57.363 56.100 -0.149 0.000 0.975 38 R CB -1.220 29.030 30.300 -0.083 0.000 0.866 38 R HN 0.672 nan 8.270 nan 0.000 0.446 39 D N -0.228 120.092 120.400 -0.134 0.000 2.325 39 D HA 0.052 4.682 4.640 -0.018 0.000 0.251 39 D C 1.040 177.280 176.300 -0.101 0.000 1.196 39 D CA 0.401 54.334 54.000 -0.111 0.000 0.866 39 D CB 1.360 42.110 40.800 -0.085 0.000 1.101 39 D HN 0.219 nan 8.370 nan 0.000 0.476 40 S N 2.828 118.449 115.700 -0.132 0.000 2.453 40 S HA -0.127 4.332 4.470 -0.018 0.000 0.231 40 S C 1.448 176.026 174.600 -0.037 0.000 1.005 40 S CA 0.613 58.731 58.200 -0.136 0.000 0.949 40 S CB -0.127 62.930 63.200 -0.239 0.000 0.774 40 S HN 0.587 nan 8.310 nan 0.000 0.510 41 E N 1.520 121.690 120.200 -0.050 0.000 2.106 41 E HA -0.017 4.322 4.350 -0.018 0.000 0.192 41 E C 2.387 178.984 176.600 -0.006 0.000 0.984 41 E CA 1.021 57.403 56.400 -0.031 0.000 0.806 41 E CB -0.372 29.302 29.700 -0.043 0.000 0.750 41 E HN 0.727 nan 8.360 nan 0.000 0.458 42 A N 0.835 123.648 122.820 -0.011 0.000 1.898 42 A HA -0.184 4.125 4.320 -0.018 0.000 0.216 42 A C 1.965 179.558 177.584 0.014 0.000 1.181 42 A CA 1.031 53.058 52.037 -0.017 0.000 0.620 42 A CB -0.779 18.191 19.000 -0.049 0.000 0.819 42 A HN 0.370 nan 8.150 nan 0.000 0.442 43 F N 1.058 120.935 119.950 -0.122 0.000 2.065 43 F HA -0.188 4.328 4.527 -0.019 0.000 0.298 43 F C 2.540 178.301 175.800 -0.065 0.000 1.112 43 F CA 1.823 59.761 58.000 -0.102 0.000 1.212 43 F CB -0.359 38.568 39.000 -0.122 0.000 0.975 43 F HN 0.258 nan 8.300 nan 0.000 0.476 44 A N 0.390 123.332 122.820 0.205 0.000 1.877 44 A HA -0.085 4.225 4.320 -0.018 0.000 0.216 44 A C 2.370 179.937 177.584 -0.028 0.000 1.186 44 A CA 1.839 53.918 52.037 0.070 0.000 0.620 44 A CB -1.627 17.395 19.000 0.036 0.000 0.822 44 A HN 0.565 nan 8.150 nan 0.000 0.443 45 A N 0.735 123.540 122.820 -0.024 0.000 1.933 45 A HA -0.191 4.119 4.320 -0.018 0.000 0.218 45 A C 2.238 179.792 177.584 -0.049 0.000 1.175 45 A CA 1.796 53.813 52.037 -0.033 0.000 0.628 45 A CB -0.538 18.447 19.000 -0.026 0.000 0.814 45 A HN 0.729 nan 8.150 nan 0.000 0.444 46 R N -1.007 119.447 120.500 -0.077 0.000 2.148 46 R HA 0.102 4.431 4.340 -0.018 0.000 0.223 46 R C 1.782 178.024 176.300 -0.097 0.000 1.088 46 R CA 1.528 57.579 56.100 -0.083 0.000 0.985 46 R CB -0.419 29.824 30.300 -0.095 0.000 0.880 46 R HN 0.462 nan 8.270 nan 0.000 0.451 47 M N 1.084 120.602 119.600 -0.136 0.000 2.419 47 M HA 0.137 4.607 4.480 -0.018 0.000 0.264 47 M C 0.497 176.774 176.300 -0.038 0.000 1.082 47 M CA 0.519 55.752 55.300 -0.111 0.000 1.119 47 M CB 0.102 32.607 32.600 -0.158 0.000 1.398 47 M HN 0.034 nan 8.290 nan 0.000 0.453 48 I N 1.047 121.600 120.570 -0.029 0.000 2.741 48 I HA -0.091 4.069 4.170 -0.018 0.000 0.288 48 I C 1.352 177.472 176.117 0.005 0.000 1.192 48 I CA 0.839 62.137 61.300 -0.003 0.000 1.426 48 I CB 0.156 38.152 38.000 -0.007 0.000 1.367 48 I HN 0.594 nan 8.210 nan 0.000 0.563 49 G N 4.004 112.818 108.800 0.025 0.000 2.217 49 G HA2 -0.225 3.725 3.960 -0.018 0.000 0.246 49 G HA3 -0.225 3.725 3.960 -0.018 0.000 0.246 49 G C 0.216 175.134 174.900 0.029 0.000 0.990 49 G CA -0.432 44.685 45.100 0.027 0.000 0.627 49 G HN 0.599 nan 8.290 nan 0.000 0.522 50 Q N 0.835 120.651 119.800 0.028 0.000 2.259 50 Q HA 0.547 4.877 4.340 -0.018 0.000 0.246 50 Q C -0.310 175.721 176.000 0.052 0.000 0.920 50 Q CA 0.118 55.936 55.803 0.026 0.000 0.895 50 Q CB 1.178 29.919 28.738 0.005 0.000 1.220 50 Q HN 0.216 nan 8.270 nan 0.000 0.439 51 T N 1.199 115.775 114.554 0.037 0.000 2.875 51 T HA 0.266 4.605 4.350 -0.018 0.000 0.284 51 T C -0.125 174.589 174.700 0.023 0.000 0.995 51 T CA -0.642 61.478 62.100 0.034 0.000 1.060 51 T CB 1.052 69.927 68.868 0.011 0.000 0.967 51 T HN 0.267 nan 8.240 nan 0.000 0.476 52 V N 5.043 124.966 119.914 0.016 0.000 2.529 52 V HA 0.145 4.255 4.120 -0.018 0.000 0.292 52 V C 1.233 177.319 176.094 -0.014 0.000 1.028 52 V CA 0.049 62.355 62.300 0.010 0.000 1.074 52 V CB 0.494 32.316 31.823 -0.002 0.000 0.958 52 V HN 0.753 nan 8.190 nan 0.000 0.481 53 R N 2.927 123.426 120.500 -0.002 0.000 2.287 53 R HA 0.380 4.709 4.340 -0.018 0.000 0.197 53 R C 0.660 176.947 176.300 -0.021 0.000 0.900 53 R CA 0.754 56.846 56.100 -0.013 0.000 1.052 53 R CB 0.950 31.246 30.300 -0.007 0.000 1.117 53 R HN 0.814 nan 8.270 nan 0.000 0.568 54 G N 0.308 109.097 108.800 -0.019 0.000 2.608 54 G HA2 0.503 4.452 3.960 -0.018 0.000 0.291 54 G HA3 0.503 4.452 3.960 -0.018 0.000 0.291 54 G C -2.194 172.657 174.900 -0.081 0.000 1.425 54 G CA -0.443 44.630 45.100 -0.045 0.000 0.787 54 G HN -0.019 nan 8.290 nan 0.000 0.484 55 L N 0.126 121.269 121.223 -0.134 0.000 2.528 55 L HA 0.652 4.981 4.340 -0.018 0.000 0.267 55 L C -0.552 176.200 176.870 -0.196 0.000 0.961 55 L CA -0.503 54.183 54.840 -0.257 0.000 0.866 55 L CB 1.711 43.547 42.059 -0.372 0.000 1.248 55 L HN 0.728 nan 8.230 nan 0.000 0.404 56 E N 3.412 123.503 120.200 -0.181 0.000 2.299 56 E HA 0.658 4.998 4.350 -0.018 0.000 0.260 56 E C -1.206 175.333 176.600 -0.103 0.000 0.944 56 E CA -1.133 55.200 56.400 -0.111 0.000 0.815 56 E CB 2.653 32.316 29.700 -0.063 0.000 1.252 56 E HN 0.455 nan 8.360 nan 0.000 0.418 57 R N 0.996 121.465 120.500 -0.051 0.000 2.628 57 R HA 0.384 4.713 4.340 -0.018 0.000 0.288 57 R C -1.183 175.135 176.300 0.029 0.000 0.980 57 R CA -0.688 55.403 56.100 -0.015 0.000 0.891 57 R CB 1.170 31.450 30.300 -0.034 0.000 1.188 57 R HN 0.358 nan 8.270 nan 0.000 0.450 58 R N 2.719 123.278 120.500 0.098 0.000 2.473 58 R HA 0.303 4.633 4.340 -0.018 0.000 0.303 58 R C 0.141 176.567 176.300 0.210 0.000 1.002 58 R CA 0.264 56.439 56.100 0.125 0.000 0.884 58 R CB 1.625 31.992 30.300 0.111 0.000 1.173 58 R HN 1.023 nan 8.270 nan 0.000 0.464 59 G N 3.362 112.234 108.800 0.120 0.000 2.622 59 G HA2 -0.405 3.545 3.960 -0.018 0.000 0.307 59 G HA3 -0.405 3.545 3.960 -0.018 0.000 0.307 59 G C 0.438 175.338 174.900 0.000 0.000 1.226 59 G CA 0.428 45.581 45.100 0.088 0.000 0.997 59 G HN 0.575 nan 8.290 nan 0.000 0.551 60 K N 0.176 120.508 120.400 -0.114 0.000 2.417 60 K HA 0.315 4.624 4.320 -0.018 0.000 0.196 60 K C 0.126 176.444 176.600 -0.471 0.000 1.023 60 K CA -0.214 55.884 56.287 -0.315 0.000 1.122 60 K CB 0.114 32.374 32.500 -0.400 0.000 0.850 60 K HN 0.253 nan 8.250 nan 0.000 0.521 61 F N 1.217 121.138 119.950 -0.048 0.000 2.412 61 F HA 0.230 4.750 4.527 -0.012 0.000 0.348 61 F C 0.497 176.295 175.800 -0.004 0.000 1.102 61 F CA -0.779 57.232 58.000 0.018 0.000 1.196 61 F CB 0.614 39.677 39.000 0.104 0.000 1.144 61 F HN -0.228 nan 8.300 nan 0.000 0.541 62 L N 3.689 125.039 121.223 0.211 0.000 2.289 62 L HA 0.394 4.723 4.340 -0.018 0.000 0.285 62 L C -0.095 176.820 176.870 0.075 0.000 1.049 62 L CA -0.647 54.214 54.840 0.035 0.000 0.804 62 L CB 1.463 43.491 42.059 -0.051 0.000 1.195 62 L HN 0.543 nan 8.230 nan 0.000 0.428 63 K N 4.154 124.521 120.400 -0.056 0.000 2.404 63 K HA 0.378 4.687 4.320 -0.018 0.000 0.257 63 K C -1.217 175.329 176.600 -0.090 0.000 1.026 63 K CA -0.519 55.780 56.287 0.019 0.000 0.951 63 K CB 0.563 33.074 32.500 0.018 0.000 1.203 63 K HN 0.272 nan 8.250 nan 0.000 0.446 64 F N 4.914 124.854 119.950 -0.017 0.000 2.445 64 F HA 0.224 4.740 4.527 -0.018 0.000 0.359 64 F C 0.319 176.090 175.800 -0.049 0.000 1.101 64 F CA -0.544 57.415 58.000 -0.068 0.000 1.177 64 F CB 0.652 39.569 39.000 -0.139 0.000 1.110 64 F HN 0.201 nan 8.300 nan 0.000 0.522 65 L N 5.713 126.987 121.223 0.086 0.000 2.264 65 L HA 0.468 4.797 4.340 -0.018 0.000 0.289 65 L C -0.075 176.822 176.870 0.044 0.000 1.044 65 L CA -0.334 54.536 54.840 0.050 0.000 0.807 65 L CB 0.823 42.889 42.059 0.012 0.000 1.192 65 L HN 0.617 nan 8.230 nan 0.000 0.425 66 L N 1.244 122.488 121.223 0.034 0.000 2.664 66 L HA 0.452 4.781 4.340 -0.018 0.000 0.253 66 L C 0.823 177.700 176.870 0.012 0.000 1.293 66 L CA -0.915 53.937 54.840 0.019 0.000 1.280 66 L CB 0.407 42.468 42.059 0.003 0.000 1.993 66 L HN 0.445 nan 8.230 nan 0.000 0.577 67 D N -0.291 120.114 120.400 0.008 0.000 2.077 67 D HA -0.122 4.508 4.640 -0.018 0.000 0.196 67 D C 1.901 178.206 176.300 0.008 0.000 0.986 67 D CA 1.617 55.621 54.000 0.007 0.000 0.829 67 D CB 0.149 40.953 40.800 0.006 0.000 0.983 67 D HN 0.382 nan 8.370 nan 0.000 0.453 68 R N -0.142 120.362 120.500 0.007 0.000 2.221 68 R HA 0.035 4.364 4.340 -0.018 0.000 0.195 68 R C -0.318 175.994 176.300 0.020 0.000 0.956 68 R CA 0.161 56.268 56.100 0.012 0.000 1.064 68 R CB 0.688 30.993 30.300 0.008 0.000 1.049 68 R HN -0.049 nan 8.270 nan 0.000 0.534 69 D N 0.139 120.548 120.400 0.015 0.000 2.272 69 D HA 0.431 5.060 4.640 -0.018 0.000 0.247 69 D C -1.212 175.111 176.300 0.040 0.000 0.990 69 D CA -0.309 53.707 54.000 0.027 0.000 0.931 69 D CB 2.003 42.797 40.800 -0.011 0.000 1.195 69 D HN 0.280 nan 8.370 nan 0.000 0.477 70 A N 1.020 123.884 122.820 0.074 0.000 2.318 70 A HA 0.529 4.838 4.320 -0.018 0.000 0.324 70 A C -0.985 176.672 177.584 0.122 0.000 1.170 70 A CA -0.635 51.461 52.037 0.099 0.000 0.810 70 A CB 0.830 19.894 19.000 0.106 0.000 1.198 70 A HN 0.400 nan 8.150 nan 0.000 0.484 71 L N 4.429 125.737 121.223 0.142 0.000 2.265 71 L HA 0.554 4.884 4.340 -0.018 0.000 0.289 71 L C -1.012 176.050 176.870 0.320 0.000 1.033 71 L CA -0.263 54.684 54.840 0.178 0.000 0.814 71 L CB 0.637 42.710 42.059 0.023 0.000 1.203 71 L HN 0.509 nan 8.230 nan 0.000 0.423 72 I N 4.326 125.095 120.570 0.331 0.000 2.312 72 I HA 0.380 4.540 4.170 -0.018 0.000 0.290 72 I C 0.162 176.554 176.117 0.458 0.000 1.008 72 I CA -0.137 61.371 61.300 0.347 0.000 1.226 72 I CB 0.859 38.994 38.000 0.225 0.000 1.371 72 I HN 0.689 nan 8.210 nan 0.000 0.468 73 S N 6.434 122.443 115.700 0.515 0.000 2.500 73 S HA 0.484 4.943 4.470 -0.018 0.000 0.301 73 S C -1.042 173.859 174.600 0.501 0.000 1.092 73 S CA -0.426 58.078 58.200 0.506 0.000 1.030 73 S CB 1.276 64.851 63.200 0.625 0.000 1.031 73 S HN 0.632 nan 8.310 nan 0.000 0.483 74 H N 5.144 124.400 119.070 0.310 0.000 2.547 74 H HA 0.424 4.968 4.556 -0.020 0.000 0.342 74 H C 0.309 175.708 175.328 0.118 0.000 1.048 74 H CA -0.446 55.684 56.048 0.137 0.000 1.204 74 H CB 1.452 31.228 29.762 0.023 0.000 1.493 74 H HN 0.671 nan 8.280 nan 0.000 0.511 75 L N 3.796 125.114 121.223 0.158 0.000 2.509 75 L HA 0.030 4.359 4.340 -0.018 0.000 0.222 75 L C 1.406 178.464 176.870 0.314 0.000 1.123 75 L CA 0.048 55.044 54.840 0.261 0.000 0.856 75 L CB -0.074 42.093 42.059 0.181 0.000 0.985 75 L HN 0.563 nan 8.230 nan 0.000 0.456 76 R N -0.750 120.013 120.500 0.438 0.000 3.815 76 R HA -0.270 4.059 4.340 -0.018 0.000 0.470 76 R C 1.359 177.793 176.300 0.223 0.000 0.241 76 R CA 1.744 58.069 56.100 0.375 0.000 1.481 76 R CB -1.478 29.049 30.300 0.378 0.000 0.988 76 R HN 0.102 nan 8.270 nan 0.000 0.570 77 M N 0.885 120.603 119.600 0.195 0.000 2.236 77 M HA 0.008 4.477 4.480 -0.018 0.000 0.266 77 M C 1.290 177.631 176.300 0.069 0.000 1.070 77 M CA 1.840 57.202 55.300 0.103 0.000 1.137 77 M CB -0.498 32.144 32.600 0.069 0.000 1.378 77 M HN 0.461 nan 8.290 nan 0.000 0.426 78 E N -0.745 119.503 120.200 0.080 0.000 2.641 78 E HA 0.241 4.580 4.350 -0.018 0.000 0.224 78 E C 0.735 177.348 176.600 0.022 0.000 0.951 78 E CA -0.321 56.096 56.400 0.029 0.000 1.102 78 E CB 0.685 30.375 29.700 -0.017 0.000 1.091 78 E HN 0.351 nan 8.360 nan 0.000 0.507 79 G N 1.327 110.182 108.800 0.091 0.000 2.491 79 G HA2 0.291 4.241 3.960 -0.018 0.000 0.242 79 G HA3 0.291 4.241 3.960 -0.018 0.000 0.242 79 G C -0.224 174.692 174.900 0.026 0.000 1.266 79 G CA -0.140 45.007 45.100 0.079 0.000 0.844 79 G HN -0.009 nan 8.290 nan 0.000 0.571 80 R N 0.264 120.707 120.500 -0.095 0.000 2.668 80 R HA 0.303 4.633 4.340 -0.018 0.000 0.272 80 R C -1.652 174.624 176.300 -0.041 0.000 1.019 80 R CA -0.764 55.328 56.100 -0.013 0.000 0.894 80 R CB 2.056 32.348 30.300 -0.013 0.000 1.228 80 R HN 0.605 nan 8.270 nan 0.000 0.460 81 Y N 0.252 120.679 120.300 0.212 0.000 2.420 81 Y HA 0.721 5.260 4.550 -0.018 0.000 0.334 81 Y C 0.105 176.109 175.900 0.173 0.000 1.094 81 Y CA -0.545 57.704 58.100 0.248 0.000 1.126 81 Y CB 2.396 41.044 38.460 0.314 0.000 1.217 81 Y HN 0.689 nan 8.280 nan 0.000 0.462 82 A N 1.756 124.795 122.820 0.365 0.000 2.549 82 A HA 0.771 5.080 4.320 -0.018 0.000 0.297 82 A C -1.956 175.778 177.584 0.250 0.000 1.061 82 A CA -0.668 51.511 52.037 0.238 0.000 0.690 82 A CB 1.258 20.349 19.000 0.151 0.000 1.287 82 A HN 0.436 nan 8.150 nan 0.000 0.402 83 V N 0.951 120.986 119.914 0.202 0.000 2.417 83 V HA 0.841 4.950 4.120 -0.018 0.000 0.291 83 V C 0.395 176.582 176.094 0.154 0.000 1.024 83 V CA 0.451 62.876 62.300 0.208 0.000 0.861 83 V CB 0.955 32.894 31.823 0.194 0.000 0.985 83 V HN 1.712 nan 8.190 nan 0.000 0.436 84 A N 3.204 126.116 122.820 0.154 0.000 2.557 84 A HA 0.805 5.114 4.320 -0.018 0.000 0.292 84 A C -0.445 177.205 177.584 0.109 0.000 1.139 84 A CA -0.466 51.637 52.037 0.110 0.000 0.665 84 A CB 1.560 20.612 19.000 0.088 0.000 1.285 84 A HN 0.724 nan 8.150 nan 0.000 0.433 85 S N -0.208 115.540 115.700 0.081 0.000 2.548 85 S HA 0.432 4.891 4.470 -0.018 0.000 0.277 85 S C 1.337 175.976 174.600 0.066 0.000 1.315 85 S CA 0.223 58.467 58.200 0.073 0.000 1.050 85 S CB 0.879 64.111 63.200 0.054 0.000 0.918 85 S HN 1.932 nan 8.310 nan 0.000 0.497 86 A N 4.937 127.798 122.820 0.068 0.000 2.178 86 A HA 0.045 4.354 4.320 -0.018 0.000 0.218 86 A C 1.742 179.348 177.584 0.037 0.000 1.157 86 A CA 1.008 53.078 52.037 0.054 0.000 0.689 86 A CB -0.567 18.465 19.000 0.055 0.000 0.787 86 A HN 0.875 nan 8.150 nan 0.000 0.465 87 L N -0.825 120.419 121.223 0.035 0.000 2.492 87 L HA 0.068 4.397 4.340 -0.018 0.000 0.223 87 L C 0.370 177.249 176.870 0.015 0.000 1.132 87 L CA 0.185 55.039 54.840 0.024 0.000 0.850 87 L CB -0.194 41.879 42.059 0.023 0.000 0.966 87 L HN 0.233 nan 8.230 nan 0.000 0.454 88 E N 0.310 120.520 120.200 0.017 0.000 2.222 88 E HA 0.380 4.720 4.350 -0.018 0.000 0.272 88 E C -2.144 174.454 176.600 -0.004 0.000 0.982 88 E CA -2.159 54.245 56.400 0.008 0.000 0.842 88 E CB 0.921 30.630 29.700 0.014 0.000 1.144 88 E HN -0.126 nan 8.360 nan 0.000 0.397 89 P HA 0.122 nan 4.420 nan 0.000 0.271 89 P C -0.208 177.066 177.300 -0.043 0.000 1.218 89 P CA -0.102 62.975 63.100 -0.037 0.000 0.780 89 P CB 0.468 32.141 31.700 -0.045 0.000 0.901 90 L N 1.856 123.038 121.223 -0.067 0.000 2.439 90 L HA 0.122 4.451 4.340 -0.018 0.000 0.269 90 L C 0.985 177.798 176.870 -0.095 0.000 1.179 90 L CA -0.344 54.452 54.840 -0.074 0.000 0.828 90 L CB 0.052 42.042 42.059 -0.114 0.000 1.106 90 L HN 0.393 nan 8.230 nan 0.000 0.467 91 E N 2.571 122.721 120.200 -0.083 0.000 2.408 91 E HA 0.124 4.464 4.350 -0.018 0.000 0.259 91 E C -2.213 174.286 176.600 -0.168 0.000 1.110 91 E CA -1.123 55.217 56.400 -0.100 0.000 0.929 91 E CB -0.056 29.602 29.700 -0.070 0.000 0.971 91 E HN 0.322 nan 8.360 nan 0.000 0.438 92 P HA -0.046 nan 4.420 nan 0.000 0.268 92 P C -0.820 176.245 177.300 -0.392 0.000 1.208 92 P CA 0.406 63.270 63.100 -0.393 0.000 0.777 92 P CB 0.369 31.798 31.700 -0.450 0.000 0.875 93 H N -2.244 116.694 119.070 -0.221 0.000 2.899 93 H HA -0.120 4.425 4.556 -0.018 0.000 0.282 93 H C -0.456 174.417 175.328 -0.758 0.000 1.198 93 H CA 0.797 56.622 56.048 -0.372 0.000 1.140 93 H CB -2.681 26.933 29.762 -0.247 0.000 1.317 93 H HN 0.328 nan 8.280 nan 0.000 0.375 94 T N 1.608 115.898 114.554 -0.439 0.000 2.749 94 T HA 0.194 4.533 4.350 -0.018 0.000 0.295 94 T C 1.196 175.799 174.700 -0.162 0.000 0.936 94 T CA -0.348 61.554 62.100 -0.330 0.000 1.060 94 T CB 0.949 69.744 68.868 -0.121 0.000 0.904 94 T HN 0.371 nan 8.240 nan 0.000 0.500 95 H N 1.350 120.549 119.070 0.215 0.000 2.681 95 H HA 0.366 4.912 4.556 -0.018 0.000 0.268 95 H C 0.244 175.736 175.328 0.274 0.000 0.967 95 H CA 0.240 56.497 56.048 0.347 0.000 1.233 95 H CB 0.767 30.728 29.762 0.332 0.000 1.445 95 H HN 0.274 nan 8.280 nan 0.000 0.494 96 V N 1.498 121.591 119.914 0.297 0.000 2.777 96 V HA 0.344 4.453 4.120 -0.018 0.000 0.306 96 V C -0.681 175.370 176.094 -0.070 0.000 1.112 96 V CA -0.822 61.456 62.300 -0.038 0.000 0.917 96 V CB 3.055 34.829 31.823 -0.082 0.000 1.018 96 V HN -0.155 nan 8.190 nan 0.000 0.426 97 V N 4.472 124.213 119.914 -0.289 0.000 2.577 97 V HA 0.561 4.670 4.120 -0.018 0.000 0.303 97 V C -1.057 174.768 176.094 -0.449 0.000 1.042 97 V CA -0.534 61.660 62.300 -0.176 0.000 0.872 97 V CB 1.897 33.746 31.823 0.043 0.000 0.998 97 V HN 0.698 nan 8.190 nan 0.000 0.423 98 F N 2.859 122.728 119.950 -0.136 0.000 2.385 98 F HA 0.459 4.976 4.527 -0.016 0.000 0.360 98 F C 0.552 176.015 175.800 -0.560 0.000 1.122 98 F CA -0.492 57.304 58.000 -0.340 0.000 1.090 98 F CB 0.879 39.628 39.000 -0.417 0.000 1.150 98 F HN 0.348 nan 8.300 nan 0.000 0.472 99 C N 4.544 123.672 119.300 -0.286 0.000 2.347 99 C HA 0.527 4.977 4.460 -0.018 0.000 0.353 99 C C 0.073 174.888 174.990 -0.292 0.000 1.273 99 C CA -0.932 57.935 59.018 -0.251 0.000 1.861 99 C CB -0.876 26.814 27.740 -0.082 0.000 2.420 99 C HN 0.539 nan 8.230 nan 0.000 0.542 100 F N 1.044 121.045 119.950 0.085 0.000 2.403 100 F HA 0.383 4.898 4.527 -0.019 0.000 0.326 100 F C 1.913 177.741 175.800 0.047 0.000 1.081 100 F CA -0.781 57.256 58.000 0.062 0.000 1.041 100 F CB 0.699 39.733 39.000 0.056 0.000 1.234 100 F HN 0.666 nan 8.300 nan 0.000 0.503 101 T N -3.389 111.315 114.554 0.249 0.000 3.051 101 T HA -0.139 4.200 4.350 -0.018 0.000 0.269 101 T C 0.868 175.638 174.700 0.116 0.000 1.127 101 T CA 1.134 63.317 62.100 0.138 0.000 1.107 101 T CB -0.526 68.403 68.868 0.102 0.000 0.898 101 T HN 0.610 nan 8.240 nan 0.000 0.517 102 D N 0.624 121.110 120.400 0.143 0.000 2.328 102 D HA 0.221 4.850 4.640 -0.018 0.000 0.221 102 D C 1.618 177.981 176.300 0.105 0.000 1.072 102 D CA 0.415 54.475 54.000 0.100 0.000 0.850 102 D CB -0.645 40.196 40.800 0.069 0.000 0.922 102 D HN 0.536 nan 8.370 nan 0.000 0.516 103 G N 0.223 109.098 108.800 0.125 0.000 2.176 103 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.253 103 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.253 103 G C 0.417 175.394 174.900 0.128 0.000 0.979 103 G CA 0.518 45.680 45.100 0.103 0.000 0.641 103 G HN 0.837 nan 8.290 nan 0.000 0.530 104 S N -0.607 115.209 115.700 0.194 0.000 2.693 104 S HA 0.804 5.264 4.470 -0.018 0.000 0.276 104 S C -0.316 174.472 174.600 0.313 0.000 1.192 104 S CA -0.169 58.178 58.200 0.245 0.000 0.994 104 S CB 2.404 65.753 63.200 0.248 0.000 1.012 104 S HN 0.466 nan 8.310 nan 0.000 0.550 105 E N -0.300 120.065 120.200 0.275 0.000 2.356 105 E HA 0.443 4.782 4.350 -0.018 0.000 0.275 105 E C -1.797 174.949 176.600 0.243 0.000 0.904 105 E CA -0.806 55.670 56.400 0.127 0.000 0.757 105 E CB 2.059 31.811 29.700 0.085 0.000 1.232 105 E HN 0.500 nan 8.360 nan 0.000 0.442 106 L N 2.562 123.896 121.223 0.186 0.000 2.265 106 L HA 0.436 4.765 4.340 -0.018 0.000 0.289 106 L C -1.011 176.098 176.870 0.398 0.000 1.033 106 L CA -0.046 55.013 54.840 0.364 0.000 0.814 106 L CB 0.529 42.813 42.059 0.376 0.000 1.203 106 L HN 0.431 nan 8.230 nan 0.000 0.423 107 R N 4.542 125.271 120.500 0.382 0.000 2.514 107 R HA 0.363 4.693 4.340 -0.018 0.000 0.301 107 R C -1.554 174.974 176.300 0.380 0.000 0.962 107 R CA -0.640 55.647 56.100 0.313 0.000 0.882 107 R CB 1.686 32.093 30.300 0.177 0.000 1.143 107 R HN 0.652 nan 8.270 nan 0.000 0.452 108 Y N 3.970 124.369 120.300 0.165 0.000 2.331 108 Y HA 0.362 4.903 4.550 -0.016 0.000 0.338 108 Y C -0.497 175.375 175.900 -0.046 0.000 0.976 108 Y CA -0.757 57.318 58.100 -0.042 0.000 1.137 108 Y CB 0.759 39.200 38.460 -0.032 0.000 1.172 108 Y HN 0.576 nan 8.280 nan 0.000 0.478 109 R N 3.919 123.973 120.500 -0.742 0.000 2.807 109 R HA 0.676 5.005 4.340 -0.018 0.000 0.276 109 R C -2.078 173.760 176.300 -0.769 0.000 0.979 109 R CA -0.927 54.750 56.100 -0.706 0.000 0.928 109 R CB 2.160 32.255 30.300 -0.340 0.000 1.191 109 R HN 0.614 nan 8.270 nan 0.000 0.471 110 D N 2.194 122.311 120.400 -0.473 0.000 2.369 110 D HA -0.026 4.604 4.640 -0.018 0.000 0.212 110 D C 0.077 176.362 176.300 -0.026 0.000 1.326 110 D CA -0.477 53.414 54.000 -0.182 0.000 0.933 110 D CB 2.148 42.916 40.800 -0.053 0.000 1.516 110 D HN 0.311 nan 8.370 nan 0.000 0.557 111 V N 4.310 124.107 119.914 -0.196 0.000 2.453 111 V HA -0.182 3.928 4.120 -0.018 0.000 0.252 111 V C 2.011 177.941 176.094 -0.274 0.000 1.068 111 V CA 2.134 64.150 62.300 -0.473 0.000 1.070 111 V CB -0.089 31.415 31.823 -0.532 0.000 0.664 111 V HN 0.409 nan 8.190 nan 0.000 0.461 112 R N 0.357 120.774 120.500 -0.138 0.000 2.276 112 R HA 0.132 4.462 4.340 -0.018 0.000 0.196 112 R C 1.337 177.615 176.300 -0.035 0.000 0.961 112 R CA 0.481 56.503 56.100 -0.130 0.000 1.024 112 R CB -0.351 29.868 30.300 -0.135 0.000 0.940 112 R HN 0.516 nan 8.270 nan 0.000 0.480 113 K N -1.026 119.383 120.400 0.015 0.000 3.096 113 K HA -0.223 4.087 4.320 -0.018 0.000 0.266 113 K C -0.534 176.184 176.600 0.196 0.000 1.043 113 K CA 0.551 56.788 56.287 -0.082 0.000 0.758 113 K CB -1.165 31.042 32.500 -0.489 0.000 1.260 113 K HN 0.233 nan 8.250 nan 0.000 0.481 114 F N -1.017 118.982 119.950 0.082 0.000 2.728 114 F HA 0.279 4.797 4.527 -0.016 0.000 0.314 114 F C 1.437 177.327 175.800 0.151 0.000 1.094 114 F CA 0.392 58.449 58.000 0.096 0.000 1.217 114 F CB 0.677 39.715 39.000 0.063 0.000 1.056 114 F HN 0.155 nan 8.300 nan 0.000 0.577 115 G N 0.256 109.251 108.800 0.326 0.000 2.616 115 G HA2 0.431 4.381 3.960 -0.018 0.000 0.268 115 G HA3 0.431 4.381 3.960 -0.018 0.000 0.268 115 G C -0.501 174.453 174.900 0.089 0.000 1.213 115 G CA 0.300 45.543 45.100 0.238 0.000 0.926 115 G HN 0.218 nan 8.290 nan 0.000 0.523 116 T N -2.411 112.192 114.554 0.082 0.000 2.903 116 T HA 0.717 5.056 4.350 -0.018 0.000 0.299 116 T C -0.472 174.282 174.700 0.091 0.000 1.093 116 T CA -0.845 61.289 62.100 0.056 0.000 1.002 116 T CB 1.864 70.827 68.868 0.159 0.000 1.127 116 T HN 0.401 nan 8.240 nan 0.000 0.488 117 M N 2.124 121.710 119.600 -0.024 0.000 2.326 117 M HA 0.438 4.908 4.480 -0.018 0.000 0.292 117 M C -1.589 174.714 176.300 0.005 0.000 1.081 117 M CA -0.566 54.795 55.300 0.101 0.000 0.919 117 M CB 2.281 34.909 32.600 0.047 0.000 1.634 117 M HN 0.812 nan 8.290 nan 0.000 0.451 118 H N 0.690 119.902 119.070 0.236 0.000 2.600 118 H HA 0.691 5.239 4.556 -0.013 0.000 0.357 118 H C -1.195 174.207 175.328 0.124 0.000 1.106 118 H CA -0.607 55.533 56.048 0.153 0.000 1.193 118 H CB 2.093 31.941 29.762 0.142 0.000 1.594 118 H HN 0.335 nan 8.280 nan 0.000 0.526 119 V N 4.096 124.068 119.914 0.097 0.000 2.540 119 V HA 0.430 4.539 4.120 -0.018 0.000 0.302 119 V C -1.117 174.861 176.094 -0.194 0.000 1.035 119 V CA -0.657 61.633 62.300 -0.016 0.000 0.873 119 V CB 0.768 32.503 31.823 -0.148 0.000 0.992 119 V HN 0.682 nan 8.190 nan 0.000 0.428 120 Y N 1.267 121.652 120.300 0.141 0.000 2.615 120 Y HA 0.706 5.252 4.550 -0.006 0.000 0.341 120 Y C 0.496 176.423 175.900 0.045 0.000 1.089 120 Y CA -0.878 57.279 58.100 0.094 0.000 1.049 120 Y CB 1.675 40.140 38.460 0.008 0.000 1.296 120 Y HN 0.740 nan 8.280 nan 0.000 0.470 121 A N 1.748 124.692 122.820 0.208 0.000 2.587 121 A HA 0.029 4.339 4.320 -0.018 0.000 0.235 121 A C 1.216 178.858 177.584 0.097 0.000 1.044 121 A CA 0.126 52.230 52.037 0.113 0.000 0.754 121 A CB 0.118 19.166 19.000 0.080 0.000 0.968 121 A HN 0.980 nan 8.150 nan 0.000 0.509 122 K N 0.905 121.342 120.400 0.061 0.000 2.059 122 K HA -0.214 4.095 4.320 -0.018 0.000 0.212 122 K C 1.865 178.475 176.600 0.017 0.000 1.050 122 K CA 1.949 58.261 56.287 0.042 0.000 0.927 122 K CB -0.048 32.467 32.500 0.025 0.000 0.714 122 K HN 0.932 nan 8.250 nan 0.000 0.447 123 E N 0.809 121.014 120.200 0.008 0.000 2.338 123 E HA -0.200 4.140 4.350 -0.018 0.000 0.197 123 E C 1.137 177.713 176.600 -0.041 0.000 1.007 123 E CA 1.224 57.616 56.400 -0.014 0.000 0.849 123 E CB 0.003 29.698 29.700 -0.009 0.000 0.774 123 E HN 0.438 nan 8.360 nan 0.000 0.506 124 E N 0.387 120.560 120.200 -0.045 0.000 2.340 124 E HA 0.134 4.473 4.350 -0.018 0.000 0.194 124 E C 2.000 178.455 176.600 -0.243 0.000 0.996 124 E CA 0.485 56.809 56.400 -0.127 0.000 0.869 124 E CB 0.157 29.795 29.700 -0.102 0.000 0.835 124 E HN 0.347 nan 8.360 nan 0.000 0.493 125 A N 1.952 124.684 122.820 -0.146 0.000 1.917 125 A HA -0.242 4.068 4.320 -0.018 0.000 0.219 125 A C 1.638 179.084 177.584 -0.230 0.000 1.182 125 A CA 1.856 53.792 52.037 -0.168 0.000 0.633 125 A CB -0.374 18.634 19.000 0.014 0.000 0.819 125 A HN 0.098 nan 8.150 nan 0.000 0.448 126 D N -0.636 119.667 120.400 -0.161 0.000 2.269 126 D HA -0.089 4.540 4.640 -0.018 0.000 0.208 126 D C 1.734 177.930 176.300 -0.173 0.000 0.963 126 D CA 1.217 55.129 54.000 -0.147 0.000 0.864 126 D CB -0.194 40.551 40.800 -0.092 0.000 0.936 126 D HN 0.769 nan 8.370 nan 0.000 0.505 127 R N -0.040 120.336 120.500 -0.207 0.000 2.466 127 R HA 0.264 4.593 4.340 -0.018 0.000 0.279 127 R C 0.304 176.444 176.300 -0.268 0.000 0.976 127 R CA -0.360 55.621 56.100 -0.197 0.000 1.081 127 R CB 0.630 30.841 30.300 -0.148 0.000 1.215 127 R HN -0.162 nan 8.270 nan 0.000 0.546 128 R N 1.025 121.288 120.500 -0.396 0.000 2.888 128 R HA 0.489 4.818 4.340 -0.018 0.000 0.266 128 R C -2.876 173.193 176.300 -0.385 0.000 1.020 128 R CA -2.783 53.021 56.100 -0.493 0.000 0.963 128 R CB 0.973 30.605 30.300 -1.113 0.000 1.197 128 R HN -0.085 nan 8.270 nan 0.000 0.481 129 P HA 0.091 nan 4.420 nan 0.000 0.269 129 P C -1.865 175.179 177.300 -0.426 0.000 1.209 129 P CA -0.884 62.068 63.100 -0.247 0.000 0.776 129 P CB 0.410 32.052 31.700 -0.096 0.000 0.876 130 P HA 0.128 nan 4.420 nan 0.000 0.261 130 P C 0.785 177.755 177.300 -0.549 0.000 1.268 130 P CA 0.534 63.337 63.100 -0.496 0.000 0.833 130 P CB 0.269 31.672 31.700 -0.494 0.000 1.231 131 L N -0.827 120.095 121.223 -0.503 0.000 2.307 131 L HA 0.202 4.531 4.340 -0.018 0.000 0.211 131 L C 1.356 178.094 176.870 -0.220 0.000 1.099 131 L CA -0.068 54.534 54.840 -0.397 0.000 0.816 131 L CB -0.715 41.150 42.059 -0.323 0.000 0.952 131 L HN -0.126 nan 8.230 nan 0.000 0.455 132 A N 0.786 123.481 122.820 -0.208 0.000 2.546 132 A HA 0.068 4.378 4.320 -0.018 0.000 0.243 132 A C 0.898 178.429 177.584 -0.089 0.000 1.063 132 A CA 0.155 52.107 52.037 -0.142 0.000 0.757 132 A CB 0.077 18.988 19.000 -0.149 0.000 0.991 132 A HN 0.510 nan 8.150 nan 0.000 0.503 133 E N -1.206 118.961 120.200 -0.056 0.000 4.071 133 E HA -0.213 4.126 4.350 -0.018 0.000 0.355 133 E C 0.049 176.650 176.600 0.002 0.000 0.653 133 E CA 0.966 57.352 56.400 -0.022 0.000 1.298 133 E CB -2.202 27.489 29.700 -0.015 0.000 1.712 133 E HN 0.688 nan 8.360 nan 0.000 0.416 134 L N 2.197 123.419 121.223 -0.002 0.000 2.559 134 L HA 0.293 4.623 4.340 -0.018 0.000 0.274 134 L C 1.301 178.195 176.870 0.041 0.000 1.205 134 L CA 1.345 56.211 54.840 0.042 0.000 0.907 134 L CB 0.553 42.643 42.059 0.052 0.000 1.153 134 L HN 0.168 nan 8.230 nan 0.000 0.490 135 G N 5.551 114.382 108.800 0.052 0.000 2.653 135 G HA2 0.344 4.293 3.960 -0.018 0.000 0.265 135 G HA3 0.344 4.293 3.960 -0.018 0.000 0.265 135 G C -2.529 172.398 174.900 0.044 0.000 1.237 135 G CA -0.804 44.324 45.100 0.048 0.000 0.946 135 G HN 0.676 nan 8.290 nan 0.000 0.522 136 P HA 0.141 nan 4.420 nan 0.000 0.272 136 P C -0.357 176.954 177.300 0.019 0.000 1.223 136 P CA -0.335 62.807 63.100 0.071 0.000 0.784 136 P CB 0.890 32.682 31.700 0.153 0.000 0.923 137 E N 2.998 123.219 120.200 0.035 0.000 2.415 137 E HA 0.001 4.340 4.350 -0.018 0.000 0.263 137 E C -1.300 175.297 176.600 -0.005 0.000 0.995 137 E CA -1.380 55.027 56.400 0.011 0.000 0.915 137 E CB 0.025 29.742 29.700 0.029 0.000 0.951 137 E HN 0.363 nan 8.360 nan 0.000 0.449 138 P HA -0.099 nan 4.420 nan 0.000 0.222 138 P C 0.991 178.357 177.300 0.110 0.000 1.147 138 P CA 0.973 63.974 63.100 -0.165 0.000 0.790 138 P CB 0.331 31.993 31.700 -0.063 0.000 0.780 139 L N -0.579 120.687 121.223 0.073 0.000 2.628 139 L HA 0.126 4.456 4.340 -0.018 0.000 0.229 139 L C 1.216 178.147 176.870 0.102 0.000 1.137 139 L CA -0.095 54.794 54.840 0.081 0.000 0.909 139 L CB -0.251 41.824 42.059 0.026 0.000 1.137 139 L HN 0.008 nan 8.230 nan 0.000 0.470 140 S N -1.519 114.260 115.700 0.132 0.000 2.617 140 S HA 0.390 4.850 4.470 -0.018 0.000 0.283 140 S C -1.846 172.849 174.600 0.157 0.000 1.189 140 S CA -1.245 57.026 58.200 0.119 0.000 1.036 140 S CB 1.538 64.795 63.200 0.096 0.000 1.014 140 S HN -0.165 nan 8.310 nan 0.000 0.522 141 P HA 0.052 nan 4.420 nan 0.000 0.225 141 P C 1.270 178.623 177.300 0.088 0.000 1.148 141 P CA 1.209 64.362 63.100 0.089 0.000 0.779 141 P CB -0.190 31.539 31.700 0.049 0.000 0.780 142 A N -1.175 121.709 122.820 0.107 0.000 2.067 142 A HA -0.103 4.206 4.320 -0.018 0.000 0.219 142 A C 0.961 178.654 177.584 0.181 0.000 1.158 142 A CA 0.403 52.505 52.037 0.108 0.000 0.661 142 A CB -1.365 17.692 19.000 0.095 0.000 0.801 142 A HN 0.263 nan 8.150 nan 0.000 0.452 143 F N 2.042 122.034 119.950 0.071 0.000 2.368 143 F HA 0.438 4.951 4.527 -0.023 0.000 0.362 143 F C 0.463 176.366 175.800 0.171 0.000 1.137 143 F CA -0.275 57.790 58.000 0.108 0.000 1.161 143 F CB 0.477 39.546 39.000 0.115 0.000 1.265 143 F HN 0.148 nan 8.300 nan 0.000 0.530 144 S N 4.772 120.253 115.700 -0.365 0.000 2.671 144 S HA 0.581 5.040 4.470 -0.018 0.000 0.299 144 S C -2.390 171.754 174.600 -0.759 0.000 1.116 144 S CA -1.557 56.297 58.200 -0.577 0.000 0.912 144 S CB 2.004 65.026 63.200 -0.296 0.000 1.130 144 S HN 0.296 nan 8.310 nan 0.000 0.501 145 P HA 0.023 nan 4.420 nan 0.000 0.217 145 P C 1.550 178.675 177.300 -0.291 0.000 1.150 145 P CA 1.841 64.634 63.100 -0.510 0.000 0.832 145 P CB -0.208 31.252 31.700 -0.401 0.000 0.787 146 A N -0.570 122.104 122.820 -0.244 0.000 1.902 146 A HA -0.168 4.141 4.320 -0.018 0.000 0.217 146 A C 2.339 179.851 177.584 -0.119 0.000 1.181 146 A CA 1.855 53.803 52.037 -0.148 0.000 0.623 146 A CB -1.708 17.221 19.000 -0.119 0.000 0.818 146 A HN 0.034 nan 8.150 nan 0.000 0.443 147 V N -0.467 119.364 119.914 -0.138 0.000 2.307 147 V HA -0.215 3.895 4.120 -0.018 0.000 0.245 147 V C 2.479 178.544 176.094 -0.049 0.000 1.045 147 V CA 1.909 64.167 62.300 -0.071 0.000 1.024 147 V CB -0.735 31.067 31.823 -0.035 0.000 0.651 147 V HN 0.565 nan 8.190 nan 0.000 0.449 148 L N 0.761 121.912 121.223 -0.120 0.000 2.042 148 L HA -0.119 4.210 4.340 -0.018 0.000 0.210 148 L C 2.458 179.307 176.870 -0.035 0.000 1.076 148 L CA 2.408 57.218 54.840 -0.051 0.000 0.749 148 L CB -0.959 41.023 42.059 -0.127 0.000 0.893 148 L HN 0.249 nan 8.230 nan 0.000 0.432 149 A N -1.167 121.612 122.820 -0.068 0.000 1.933 149 A HA -0.228 4.081 4.320 -0.018 0.000 0.218 149 A C 2.307 179.874 177.584 -0.028 0.000 1.175 149 A CA 1.778 53.787 52.037 -0.047 0.000 0.628 149 A CB -0.914 18.049 19.000 -0.062 0.000 0.814 149 A HN 0.474 nan 8.150 nan 0.000 0.444 150 E N -0.073 120.110 120.200 -0.029 0.000 2.051 150 E HA -0.201 4.138 4.350 -0.018 0.000 0.192 150 E C 2.315 178.914 176.600 -0.001 0.000 0.991 150 E CA 1.474 57.865 56.400 -0.015 0.000 0.799 150 E CB -0.471 29.220 29.700 -0.015 0.000 0.748 150 E HN 0.606 nan 8.360 nan 0.000 0.449 151 R N -0.025 120.480 120.500 0.009 0.000 2.075 151 R HA 0.161 4.490 4.340 -0.018 0.000 0.232 151 R C 2.625 178.935 176.300 0.017 0.000 1.126 151 R CA 1.380 57.493 56.100 0.022 0.000 0.963 151 R CB -1.429 28.896 30.300 0.043 0.000 0.858 151 R HN 0.481 nan 8.270 nan 0.000 0.435 152 A N 1.189 124.017 122.820 0.012 0.000 1.902 152 A HA -0.137 4.173 4.320 -0.018 0.000 0.217 152 A C 2.352 179.939 177.584 0.004 0.000 1.181 152 A CA 1.981 54.024 52.037 0.009 0.000 0.623 152 A CB -0.738 18.265 19.000 0.004 0.000 0.818 152 A HN 0.206 nan 8.150 nan 0.000 0.443 153 V N -2.440 117.474 119.914 -0.001 0.000 2.515 153 V HA -0.133 3.976 4.120 -0.018 0.000 0.250 153 V C 1.867 177.961 176.094 0.000 0.000 1.058 153 V CA 2.244 64.543 62.300 -0.003 0.000 1.064 153 V CB -0.788 31.031 31.823 -0.007 0.000 0.675 153 V HN 0.464 nan 8.190 nan 0.000 0.461 154 K N 0.198 120.600 120.400 0.003 0.000 2.432 154 K HA 0.099 4.408 4.320 -0.018 0.000 0.196 154 K C 0.955 177.559 176.600 0.007 0.000 1.038 154 K CA 0.761 57.051 56.287 0.005 0.000 0.986 154 K CB 0.096 32.600 32.500 0.007 0.000 0.782 154 K HN 0.587 nan 8.250 nan 0.000 0.485 155 T N -0.998 113.561 114.554 0.009 0.000 2.912 155 T HA 0.359 4.699 4.350 -0.018 0.000 0.288 155 T C 0.550 175.255 174.700 0.009 0.000 1.030 155 T CA -0.392 61.715 62.100 0.011 0.000 1.020 155 T CB 1.744 70.622 68.868 0.016 0.000 1.056 155 T HN 0.027 nan 8.240 nan 0.000 0.480 156 K N 2.825 123.231 120.400 0.010 0.000 2.393 156 K HA 0.300 4.609 4.320 -0.018 0.000 0.193 156 K C 1.013 177.618 176.600 0.010 0.000 1.026 156 K CA 0.401 56.693 56.287 0.008 0.000 1.064 156 K CB -0.217 32.288 32.500 0.008 0.000 0.833 156 K HN 0.696 nan 8.250 nan 0.000 0.521 157 R N 1.329 121.837 120.500 0.014 0.000 2.707 157 R HA 0.254 4.583 4.340 -0.018 0.000 0.270 157 R C 0.888 177.197 176.300 0.015 0.000 1.083 157 R CA 0.331 56.441 56.100 0.017 0.000 1.182 157 R CB 0.789 31.103 30.300 0.023 0.000 1.084 157 R HN 0.459 nan 8.270 nan 0.000 0.528 158 S N -0.141 115.568 115.700 0.016 0.000 2.589 158 S HA -0.028 4.431 4.470 -0.018 0.000 0.265 158 S C 1.203 175.816 174.600 0.021 0.000 1.342 158 S CA -0.626 57.582 58.200 0.014 0.000 1.005 158 S CB 1.253 64.460 63.200 0.012 0.000 0.909 158 S HN 0.457 nan 8.310 nan 0.000 0.555 159 V N 1.738 121.664 119.914 0.019 0.000 2.407 159 V HA -0.147 3.963 4.120 -0.018 0.000 0.248 159 V C 2.576 178.696 176.094 0.042 0.000 1.055 159 V CA 2.518 64.834 62.300 0.027 0.000 1.049 159 V CB -0.997 30.840 31.823 0.023 0.000 0.662 159 V HN 1.064 nan 8.190 nan 0.000 0.455 160 K N 0.114 120.544 120.400 0.050 0.000 2.026 160 K HA -0.101 4.209 4.320 -0.018 0.000 0.208 160 K C 2.161 178.805 176.600 0.073 0.000 1.048 160 K CA 1.700 58.032 56.287 0.075 0.000 0.929 160 K CB -0.574 31.977 32.500 0.086 0.000 0.713 160 K HN 0.516 nan 8.250 nan 0.000 0.439 161 A N 1.253 124.107 122.820 0.057 0.000 1.908 161 A HA -0.182 4.127 4.320 -0.018 0.000 0.218 161 A C 2.111 179.728 177.584 0.054 0.000 1.181 161 A CA 1.686 53.757 52.037 0.055 0.000 0.627 161 A CB -0.767 18.259 19.000 0.043 0.000 0.818 161 A HN 0.429 nan 8.150 nan 0.000 0.445 162 L N -0.299 120.951 121.223 0.046 0.000 2.017 162 L HA -0.115 4.214 4.340 -0.018 0.000 0.208 162 L C 2.260 179.156 176.870 0.044 0.000 1.073 162 L CA 1.755 56.621 54.840 0.043 0.000 0.745 162 L CB -0.328 41.755 42.059 0.039 0.000 0.894 162 L HN 0.416 nan 8.230 nan 0.000 0.432 163 L N -1.302 119.945 121.223 0.040 0.000 2.217 163 L HA -0.153 4.176 4.340 -0.018 0.000 0.211 163 L C 2.275 179.181 176.870 0.060 0.000 1.107 163 L CA 0.671 55.517 54.840 0.010 0.000 0.783 163 L CB -0.408 41.645 42.059 -0.010 0.000 0.919 163 L HN 0.310 nan 8.230 nan 0.000 0.442 164 L N -0.719 120.559 121.223 0.092 0.000 2.478 164 L HA -0.034 4.296 4.340 -0.018 0.000 0.223 164 L C 0.712 177.637 176.870 0.091 0.000 1.140 164 L CA 0.062 54.970 54.840 0.113 0.000 0.842 164 L CB -0.253 41.872 42.059 0.109 0.000 0.953 164 L HN 0.164 nan 8.230 nan 0.000 0.452 165 D N 0.148 120.590 120.400 0.071 0.000 2.346 165 D HA -0.020 4.610 4.640 -0.018 0.000 0.260 165 D C 1.319 177.657 176.300 0.065 0.000 1.252 165 D CA -0.227 53.811 54.000 0.063 0.000 0.895 165 D CB 1.205 42.037 40.800 0.053 0.000 1.097 165 D HN 0.282 nan 8.370 nan 0.000 0.489 166 C N 1.764 121.110 119.300 0.077 0.000 2.422 166 C HA -0.101 4.349 4.460 -0.018 0.000 0.286 166 C C 2.194 177.229 174.990 0.075 0.000 1.412 166 C CA 0.892 59.965 59.018 0.091 0.000 1.786 166 C CB -1.801 26.015 27.740 0.128 0.000 1.835 166 C HN 0.711 nan 8.230 nan 0.000 0.533 167 T N -1.657 112.933 114.554 0.060 0.000 3.088 167 T HA 0.062 4.401 4.350 -0.018 0.000 0.259 167 T C 1.455 176.186 174.700 0.052 0.000 1.122 167 T CA 1.215 63.345 62.100 0.050 0.000 1.095 167 T CB -0.374 68.518 68.868 0.040 0.000 0.930 167 T HN 0.422 nan 8.240 nan 0.000 0.508 168 V N 0.357 120.302 119.914 0.052 0.000 2.500 168 V HA 0.331 4.440 4.120 -0.018 0.000 0.243 168 V C 0.971 177.095 176.094 0.050 0.000 1.039 168 V CA 0.681 63.022 62.300 0.069 0.000 1.053 168 V CB 0.545 32.410 31.823 0.069 0.000 0.695 168 V HN 0.495 nan 8.190 nan 0.000 0.463 169 V N -0.660 119.233 119.914 -0.036 0.000 2.924 169 V HA 0.773 4.883 4.120 -0.018 0.000 0.300 169 V C -0.966 175.089 176.094 -0.065 0.000 1.227 169 V CA -0.487 61.698 62.300 -0.192 0.000 0.954 169 V CB 1.718 33.160 31.823 -0.636 0.000 1.055 169 V HN 0.270 nan 8.190 nan 0.000 0.429 170 A N 4.442 127.239 122.820 -0.038 0.000 2.396 170 A HA 0.610 4.919 4.320 -0.018 0.000 0.279 170 A C 1.338 178.963 177.584 0.069 0.000 1.165 170 A CA 0.599 52.667 52.037 0.051 0.000 0.824 170 A CB -0.117 18.924 19.000 0.069 0.000 1.100 170 A HN 2.680 nan 8.150 nan 0.000 0.516 171 G N 1.419 110.278 108.800 0.097 0.000 2.198 171 G HA2 -0.250 3.700 3.960 -0.018 0.000 0.260 171 G HA3 -0.250 3.700 3.960 -0.018 0.000 0.260 171 G C -0.113 174.829 174.900 0.069 0.000 1.025 171 G CA 0.306 45.446 45.100 0.067 0.000 0.769 171 G HN 0.851 nan 8.290 nan 0.000 0.507 172 F N 2.287 122.225 119.950 -0.020 0.000 2.405 172 F HA 0.528 5.043 4.527 -0.020 0.000 0.358 172 F C 1.270 177.111 175.800 0.069 0.000 1.151 172 F CA 0.401 58.405 58.000 0.007 0.000 1.161 172 F CB 0.352 39.329 39.000 -0.038 0.000 1.245 172 F HN 0.241 nan 8.300 nan 0.000 0.545 173 G N 3.590 112.419 108.800 0.049 0.000 2.616 173 G HA2 -0.044 3.906 3.960 -0.018 0.000 0.268 173 G HA3 -0.044 3.906 3.960 -0.018 0.000 0.268 173 G C 0.834 175.769 174.900 0.059 0.000 1.213 173 G CA -0.475 44.659 45.100 0.057 0.000 0.926 173 G HN 0.601 nan 8.290 nan 0.000 0.523 174 N N -0.572 118.147 118.700 0.032 0.000 2.060 174 N HA -0.196 4.534 4.740 -0.018 0.000 0.195 174 N C 2.191 177.660 175.510 -0.067 0.000 1.028 174 N CA 1.747 54.837 53.050 0.067 0.000 0.861 174 N CB -0.248 38.318 38.487 0.132 0.000 1.029 174 N HN 0.524 nan 8.380 nan 0.000 0.428 175 I N -0.892 119.394 120.570 -0.473 0.000 2.226 175 I HA -0.303 3.857 4.170 -0.018 0.000 0.245 175 I C 1.387 177.233 176.117 -0.451 0.000 1.100 175 I CA 1.392 62.166 61.300 -0.877 0.000 1.374 175 I CB -0.161 37.068 38.000 -1.286 0.000 1.057 175 I HN 0.238 nan 8.210 nan 0.000 0.413 176 Y N -0.391 119.795 120.300 -0.190 0.000 2.314 176 Y HA -0.142 4.397 4.550 -0.017 0.000 0.293 176 Y C 2.447 178.492 175.900 0.242 0.000 1.129 176 Y CA 0.983 58.995 58.100 -0.147 0.000 1.201 176 Y CB -0.299 37.762 38.460 -0.665 0.000 0.999 176 Y HN -0.002 nan 8.280 nan 0.000 0.541 177 V N 0.302 120.492 119.914 0.460 0.000 2.255 177 V HA -0.330 3.779 4.120 -0.018 0.000 0.247 177 V C 1.707 178.006 176.094 0.341 0.000 1.051 177 V CA 2.252 64.825 62.300 0.455 0.000 1.018 177 V CB -0.526 31.501 31.823 0.341 0.000 0.641 177 V HN 0.366 nan 8.190 nan 0.000 0.445 178 D N -0.539 120.043 120.400 0.304 0.000 2.097 178 D HA -0.131 4.498 4.640 -0.018 0.000 0.195 178 D C 2.328 178.836 176.300 0.346 0.000 0.989 178 D CA 1.035 55.238 54.000 0.339 0.000 0.827 178 D CB -0.253 40.806 40.800 0.433 0.000 0.966 178 D HN 0.405 nan 8.370 nan 0.000 0.456 179 E N 0.406 120.791 120.200 0.309 0.000 2.077 179 E HA -0.079 4.260 4.350 -0.018 0.000 0.193 179 E C 2.224 179.065 176.600 0.402 0.000 0.989 179 E CA 0.652 57.267 56.400 0.359 0.000 0.800 179 E CB -0.293 29.584 29.700 0.295 0.000 0.746 179 E HN 0.149 nan 8.360 nan 0.000 0.452 180 S N 1.116 117.043 115.700 0.379 0.000 2.368 180 S HA -0.057 4.402 4.470 -0.018 0.000 0.224 180 S C 2.195 176.936 174.600 0.235 0.000 1.029 180 S CA 0.654 59.047 58.200 0.322 0.000 0.988 180 S CB -0.193 63.238 63.200 0.384 0.000 0.838 180 S HN 0.162 nan 8.310 nan 0.000 0.462 181 L N 0.100 121.471 121.223 0.246 0.000 2.093 181 L HA -0.071 4.259 4.340 -0.018 0.000 0.208 181 L C 2.234 179.208 176.870 0.174 0.000 1.085 181 L CA 1.199 56.148 54.840 0.181 0.000 0.755 181 L CB -0.499 41.671 42.059 0.185 0.000 0.904 181 L HN 0.272 nan 8.230 nan 0.000 0.435 182 F N 1.135 121.164 119.950 0.131 0.000 2.069 182 F HA -0.239 4.277 4.527 -0.018 0.000 0.298 182 F C 2.653 178.457 175.800 0.007 0.000 1.113 182 F CA 1.600 59.653 58.000 0.088 0.000 1.214 182 F CB -0.194 38.875 39.000 0.116 0.000 0.978 182 F HN -0.154 nan 8.300 nan 0.000 0.474 183 R N 0.060 120.543 120.500 -0.027 0.000 2.152 183 R HA -0.049 4.280 4.340 -0.018 0.000 0.232 183 R C 2.221 178.418 176.300 -0.171 0.000 1.117 183 R CA 1.014 57.009 56.100 -0.175 0.000 0.981 183 R CB -0.638 29.698 30.300 0.061 0.000 0.870 183 R HN 0.399 nan 8.270 nan 0.000 0.451 184 A N 0.061 122.832 122.820 -0.081 0.000 2.169 184 A HA 0.199 4.508 4.320 -0.018 0.000 0.212 184 A C 1.402 178.928 177.584 -0.096 0.000 1.153 184 A CA 0.690 52.692 52.037 -0.058 0.000 0.756 184 A CB -0.078 18.925 19.000 0.005 0.000 0.813 184 A HN 0.407 nan 8.150 nan 0.000 0.471 185 G N -0.719 107.982 108.800 -0.164 0.000 2.198 185 G HA2 -0.218 3.731 3.960 -0.018 0.000 0.257 185 G HA3 -0.218 3.731 3.960 -0.018 0.000 0.257 185 G C -0.072 174.790 174.900 -0.063 0.000 1.042 185 G CA 0.450 45.460 45.100 -0.150 0.000 0.791 185 G HN 0.505 nan 8.290 nan 0.000 0.502 186 I N 0.381 120.936 120.570 -0.025 0.000 2.406 186 I HA 0.380 4.539 4.170 -0.018 0.000 0.290 186 I C 0.883 177.011 176.117 0.018 0.000 0.999 186 I CA -1.076 60.223 61.300 -0.001 0.000 1.124 186 I CB 1.594 39.599 38.000 0.009 0.000 1.289 186 I HN -0.062 nan 8.210 nan 0.000 0.441 187 L N 8.174 129.389 121.223 -0.014 0.000 2.455 187 L HA 0.103 4.433 4.340 -0.018 0.000 0.272 187 L C -1.229 175.609 176.870 -0.053 0.000 1.174 187 L CA -1.110 53.690 54.840 -0.067 0.000 0.869 187 L CB 0.595 42.577 42.059 -0.128 0.000 1.130 187 L HN 0.419 nan 8.230 nan 0.000 0.474 188 P HA -0.062 nan 4.420 nan 0.000 0.223 188 P C 1.187 178.470 177.300 -0.027 0.000 1.151 188 P CA 0.739 63.840 63.100 0.001 0.000 0.787 188 P CB 0.232 31.964 31.700 0.054 0.000 0.788 189 G N -0.524 108.223 108.800 -0.087 0.000 2.920 189 G HA2 -0.062 3.887 3.960 -0.018 0.000 0.208 189 G HA3 -0.062 3.887 3.960 -0.018 0.000 0.208 189 G C 0.766 175.638 174.900 -0.046 0.000 1.159 189 G CA -0.233 44.828 45.100 -0.066 0.000 0.784 189 G HN 0.130 nan 8.290 nan 0.000 0.535 190 R N 1.000 121.473 120.500 -0.044 0.000 2.585 190 R HA 0.080 4.409 4.340 -0.018 0.000 0.275 190 R C -2.521 173.772 176.300 -0.013 0.000 1.018 190 R CA -1.203 54.881 56.100 -0.027 0.000 1.072 190 R CB 0.000 30.287 30.300 -0.022 0.000 0.953 190 R HN 0.072 nan 8.270 nan 0.000 0.419 191 P HA -0.026 nan 4.420 nan 0.000 0.265 191 P C 0.138 177.438 177.300 -0.000 0.000 1.193 191 P CA 0.299 63.397 63.100 -0.003 0.000 0.765 191 P CB 0.627 32.325 31.700 -0.004 0.000 0.823 192 A N 4.425 127.248 122.820 0.005 0.000 1.933 192 A HA -0.149 4.160 4.320 -0.018 0.000 0.218 192 A C 2.040 179.626 177.584 0.003 0.000 1.175 192 A CA 1.969 54.011 52.037 0.007 0.000 0.628 192 A CB -1.471 17.538 19.000 0.014 0.000 0.814 192 A HN 0.543 nan 8.150 nan 0.000 0.444 193 A N 0.136 122.957 122.820 0.001 0.000 2.172 193 A HA 0.058 4.367 4.320 -0.018 0.000 0.216 193 A C 2.230 179.812 177.584 -0.005 0.000 1.154 193 A CA 1.697 53.733 52.037 -0.002 0.000 0.701 193 A CB -0.670 18.329 19.000 -0.001 0.000 0.789 193 A HN 0.947 nan 8.150 nan 0.000 0.465 194 S N -1.124 114.573 115.700 -0.005 0.000 2.528 194 S HA 0.220 4.680 4.470 -0.018 0.000 0.219 194 S C 0.343 174.938 174.600 -0.009 0.000 0.985 194 S CA -0.296 57.900 58.200 -0.007 0.000 0.914 194 S CB -0.468 62.727 63.200 -0.008 0.000 0.776 194 S HN 0.150 nan 8.310 nan 0.000 0.526 195 L N 4.068 125.287 121.223 -0.008 0.000 2.455 195 L HA 0.287 4.616 4.340 -0.018 0.000 0.272 195 L C 0.983 177.845 176.870 -0.013 0.000 1.174 195 L CA 0.170 55.004 54.840 -0.010 0.000 0.869 195 L CB 0.449 42.504 42.059 -0.007 0.000 1.130 195 L HN 0.431 nan 8.230 nan 0.000 0.474 196 S N 1.723 117.414 115.700 -0.014 0.000 2.596 196 S HA 0.114 4.574 4.470 -0.018 0.000 0.260 196 S C 1.365 175.953 174.600 -0.021 0.000 1.336 196 S CA -0.080 58.110 58.200 -0.017 0.000 0.993 196 S CB 0.673 63.863 63.200 -0.016 0.000 0.923 196 S HN 0.582 nan 8.310 nan 0.000 0.567 197 S N 0.811 116.496 115.700 -0.024 0.000 2.370 197 S HA -0.151 4.308 4.470 -0.018 0.000 0.226 197 S C 1.833 176.414 174.600 -0.031 0.000 1.033 197 S CA 1.618 59.799 58.200 -0.032 0.000 1.011 197 S CB -0.588 62.593 63.200 -0.032 0.000 0.852 197 S HN 0.829 nan 8.310 nan 0.000 0.457 198 K N 1.071 121.456 120.400 -0.025 0.000 2.063 198 K HA -0.149 4.161 4.320 -0.018 0.000 0.208 198 K C 1.963 178.552 176.600 -0.018 0.000 1.048 198 K CA 1.530 57.804 56.287 -0.022 0.000 0.928 198 K CB -0.099 32.390 32.500 -0.019 0.000 0.713 198 K HN 0.374 nan 8.250 nan 0.000 0.442 199 E N 0.327 120.517 120.200 -0.017 0.000 2.072 199 E HA -0.136 4.203 4.350 -0.018 0.000 0.191 199 E C 2.038 178.633 176.600 -0.008 0.000 0.985 199 E CA 0.894 57.286 56.400 -0.013 0.000 0.801 199 E CB 0.051 29.743 29.700 -0.013 0.000 0.750 199 E HN 0.289 nan 8.360 nan 0.000 0.452 200 I N 1.115 121.676 120.570 -0.015 0.000 2.179 200 I HA -0.246 3.913 4.170 -0.018 0.000 0.242 200 I C 2.414 178.522 176.117 -0.014 0.000 1.088 200 I CA 1.413 62.702 61.300 -0.019 0.000 1.357 200 I CB -0.733 37.244 38.000 -0.039 0.000 1.051 200 I HN 0.153 nan 8.210 nan 0.000 0.409 201 E N 0.985 121.170 120.200 -0.026 0.000 2.051 201 E HA -0.278 4.062 4.350 -0.018 0.000 0.192 201 E C 2.283 178.901 176.600 0.030 0.000 0.991 201 E CA 1.481 57.870 56.400 -0.019 0.000 0.799 201 E CB -0.067 29.613 29.700 -0.033 0.000 0.748 201 E HN 0.150 nan 8.360 nan 0.000 0.449 202 R N 0.076 120.586 120.500 0.016 0.000 2.081 202 R HA -0.130 4.199 4.340 -0.018 0.000 0.235 202 R C 2.192 178.513 176.300 0.036 0.000 1.131 202 R CA 1.316 57.428 56.100 0.020 0.000 0.960 202 R CB -0.769 29.530 30.300 -0.002 0.000 0.856 202 R HN 0.319 nan 8.270 nan 0.000 0.436 203 L N 0.323 121.569 121.223 0.037 0.000 2.046 203 L HA -0.167 4.162 4.340 -0.018 0.000 0.208 203 L C 2.339 179.249 176.870 0.066 0.000 1.077 203 L CA 2.225 57.093 54.840 0.047 0.000 0.747 203 L CB -0.966 41.116 42.059 0.038 0.000 0.896 203 L HN 0.443 nan 8.230 nan 0.000 0.432 204 H N -0.221 118.831 119.070 -0.030 0.000 2.321 204 H HA -0.217 4.327 4.556 -0.019 0.000 0.300 204 H C 2.077 177.419 175.328 0.024 0.000 1.087 204 H CA 2.031 58.049 56.048 -0.051 0.000 1.319 204 H CB 0.073 29.712 29.762 -0.206 0.000 1.379 204 H HN 0.620 nan 8.280 nan 0.000 0.501 205 E N 0.054 120.307 120.200 0.088 0.000 2.070 205 E HA -0.182 4.158 4.350 -0.018 0.000 0.197 205 E C 2.042 178.653 176.600 0.018 0.000 1.004 205 E CA 1.450 57.881 56.400 0.053 0.000 0.805 205 E CB 0.176 29.921 29.700 0.074 0.000 0.744 205 E HN 0.494 nan 8.360 nan 0.000 0.451 206 E N 0.081 120.307 120.200 0.043 0.000 2.152 206 E HA -0.153 4.187 4.350 -0.018 0.000 0.192 206 E C 2.137 178.811 176.600 0.123 0.000 0.983 206 E CA 0.869 57.317 56.400 0.079 0.000 0.818 206 E CB -0.246 29.504 29.700 0.084 0.000 0.758 206 E HN 0.456 nan 8.360 nan 0.000 0.467 207 M N 0.259 119.925 119.600 0.109 0.000 2.080 207 M HA -0.160 4.309 4.480 -0.018 0.000 0.260 207 M C 2.417 178.842 176.300 0.209 0.000 1.068 207 M CA 1.252 56.682 55.300 0.217 0.000 1.109 207 M CB -0.319 32.285 32.600 0.007 0.000 1.342 207 M HN -0.060 nan 8.290 nan 0.000 0.405 208 V N 0.231 120.165 119.914 0.033 0.000 2.343 208 V HA -0.254 3.856 4.120 -0.018 0.000 0.247 208 V C 2.578 178.688 176.094 0.027 0.000 1.051 208 V CA 2.006 64.311 62.300 0.010 0.000 1.036 208 V CB -1.208 30.560 31.823 -0.092 0.000 0.654 208 V HN 0.533 nan 8.190 nan 0.000 0.451 209 A N -0.340 122.504 122.820 0.039 0.000 1.898 209 A HA -0.194 4.115 4.320 -0.018 0.000 0.216 209 A C 2.399 180.015 177.584 0.052 0.000 1.181 209 A CA 2.387 54.452 52.037 0.048 0.000 0.620 209 A CB -0.892 18.147 19.000 0.064 0.000 0.819 209 A HN 0.504 nan 8.150 nan 0.000 0.442 210 T N 0.382 114.987 114.554 0.086 0.000 2.701 210 T HA -0.079 4.261 4.350 -0.018 0.000 0.263 210 T C 1.821 176.449 174.700 -0.120 0.000 1.040 210 T CA 1.371 63.520 62.100 0.082 0.000 1.147 210 T CB -0.246 68.748 68.868 0.210 0.000 0.865 210 T HN 0.268 nan 8.240 nan 0.000 0.426 211 I N 1.491 121.926 120.570 -0.225 0.000 2.252 211 I HA -0.070 4.089 4.170 -0.018 0.000 0.245 211 I C 2.888 178.856 176.117 -0.249 0.000 1.102 211 I CA 1.394 62.426 61.300 -0.447 0.000 1.385 211 I CB -1.676 36.119 38.000 -0.342 0.000 1.064 211 I HN 0.326 nan 8.210 nan 0.000 0.414 212 G N 0.482 109.214 108.800 -0.113 0.000 2.421 212 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.216 212 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.216 212 G C 1.563 176.429 174.900 -0.057 0.000 1.171 212 G CA 0.553 45.615 45.100 -0.064 0.000 0.775 212 G HN 0.423 nan 8.290 nan 0.000 0.543 213 E N 0.502 120.678 120.200 -0.040 0.000 2.077 213 E HA -0.040 4.299 4.350 -0.018 0.000 0.193 213 E C 2.913 179.486 176.600 -0.045 0.000 0.989 213 E CA 0.863 57.251 56.400 -0.020 0.000 0.800 213 E CB -0.190 29.521 29.700 0.018 0.000 0.746 213 E HN 0.418 nan 8.360 nan 0.000 0.452 214 A N 0.825 123.592 122.820 -0.089 0.000 1.873 214 A HA -0.132 4.177 4.320 -0.018 0.000 0.215 214 A C 2.510 180.034 177.584 -0.099 0.000 1.186 214 A CA 1.112 53.089 52.037 -0.099 0.000 0.616 214 A CB -0.671 18.246 19.000 -0.139 0.000 0.823 214 A HN 0.118 nan 8.150 nan 0.000 0.442 215 V N -0.131 119.709 119.914 -0.124 0.000 2.332 215 V HA -0.205 3.904 4.120 -0.018 0.000 0.248 215 V C 2.293 178.352 176.094 -0.058 0.000 1.055 215 V CA 2.071 64.315 62.300 -0.093 0.000 1.038 215 V CB -1.560 30.205 31.823 -0.096 0.000 0.651 215 V HN 0.745 nan 8.190 nan 0.000 0.450 239 L N 1.311 122.458 121.223 -0.126 0.000 2.329 239 L HA 0.398 4.727 4.340 -0.018 0.000 0.279 239 L C 0.254 176.945 176.870 -0.299 0.000 1.014 239 L CA -1.015 53.752 54.840 -0.122 0.000 0.814 239 L CB 1.475 43.531 42.059 -0.005 0.000 1.257 239 L HN 0.077 nan 8.230 nan 0.000 0.424 240 Y N 1.453 121.678 120.300 -0.125 0.000 2.343 240 Y HA -0.062 4.477 4.550 -0.018 0.000 0.294 240 Y C 1.835 177.470 175.900 -0.442 0.000 1.122 240 Y CA 1.062 58.938 58.100 -0.373 0.000 1.173 240 Y CB 0.472 38.521 38.460 -0.686 0.000 1.077 240 Y HN 0.505 nan 8.280 nan 0.000 0.542 241 V N -4.998 114.832 119.914 -0.139 0.000 3.350 241 V HA 0.184 4.293 4.120 -0.018 0.000 0.246 241 V C -0.035 175.990 176.094 -0.116 0.000 1.363 241 V CA -0.330 61.903 62.300 -0.111 0.000 1.162 241 V CB -0.793 31.023 31.823 -0.012 0.000 0.947 241 V HN 0.074 nan 8.190 nan 0.000 0.454 242 Y N 3.497 123.650 120.300 -0.246 0.000 2.569 242 Y HA 0.500 5.040 4.550 -0.017 0.000 0.332 242 Y C 1.439 177.022 175.900 -0.528 0.000 1.120 242 Y CA 1.319 59.099 58.100 -0.534 0.000 1.416 242 Y CB 0.569 38.829 38.460 -0.334 0.000 1.210 242 Y HN 0.603 nan 8.280 nan 0.000 0.528 243 G N 4.958 112.996 108.800 -1.270 0.000 2.168 243 G HA2 -0.344 3.605 3.960 -0.018 0.000 0.263 243 G HA3 -0.344 3.605 3.960 -0.018 0.000 0.263 243 G C 1.029 175.772 174.900 -0.261 0.000 0.977 243 G CA 0.497 45.245 45.100 -0.586 0.000 0.659 243 G HN 0.691 nan 8.290 nan 0.000 0.533 244 R N 0.520 120.887 120.500 -0.222 0.000 2.427 244 R HA 0.112 4.441 4.340 -0.018 0.000 0.262 244 R C 1.169 177.424 176.300 -0.077 0.000 0.943 244 R CA 0.200 56.226 56.100 -0.124 0.000 1.081 244 R CB 0.187 30.412 30.300 -0.125 0.000 1.166 244 R HN 0.737 nan 8.270 nan 0.000 0.534 245 Q N 0.625 120.404 119.800 -0.035 0.000 2.310 245 Q HA -0.054 4.275 4.340 -0.018 0.000 0.315 245 Q C 0.688 176.654 176.000 -0.057 0.000 1.081 245 Q CA 1.484 57.261 55.803 -0.043 0.000 0.981 245 Q CB 0.442 29.162 28.738 -0.031 0.000 1.184 245 Q HN 0.363 nan 8.270 nan 0.000 0.389 246 G N 2.845 111.607 108.800 -0.063 0.000 2.234 246 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.260 246 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.260 246 G C -0.049 174.825 174.900 -0.045 0.000 0.987 246 G CA 0.243 45.312 45.100 -0.050 0.000 0.625 246 G HN 0.712 nan 8.290 nan 0.000 0.532 247 N N 1.355 120.025 118.700 -0.050 0.000 2.466 247 N HA 0.518 5.247 4.740 -0.018 0.000 0.294 247 N C -2.933 172.554 175.510 -0.038 0.000 1.129 247 N CA -1.374 51.649 53.050 -0.045 0.000 0.931 247 N CB 1.556 40.011 38.487 -0.055 0.000 1.193 247 N HN 0.020 nan 8.380 nan 0.000 0.500 248 P HA 0.030 nan 4.420 nan 0.000 0.271 248 P C 0.125 177.423 177.300 -0.004 0.000 1.216 248 P CA -0.377 62.718 63.100 -0.007 0.000 0.771 248 P CB 0.389 32.090 31.700 0.001 0.000 0.864 249 C N 4.710 124.020 119.300 0.017 0.000 2.596 249 C HA -0.002 4.448 4.460 -0.018 0.000 0.414 249 C C 1.910 176.948 174.990 0.079 0.000 1.396 249 C CA 0.229 59.273 59.018 0.043 0.000 1.698 249 C CB -1.222 26.587 27.740 0.116 0.000 2.572 249 C HN 0.612 nan 8.230 nan 0.000 0.604 250 K N 2.701 123.163 120.400 0.103 0.000 2.360 250 K HA -0.131 4.179 4.320 -0.018 0.000 0.201 250 K C 2.126 178.848 176.600 0.204 0.000 1.046 250 K CA 1.626 58.005 56.287 0.154 0.000 0.945 250 K CB 0.018 32.639 32.500 0.201 0.000 0.750 250 K HN 0.834 nan 8.250 nan 0.000 0.464 251 R N -0.369 120.278 120.500 0.246 0.000 2.279 251 R HA 0.042 4.372 4.340 -0.018 0.000 0.195 251 R C 1.869 178.249 176.300 0.134 0.000 0.905 251 R CA 0.949 57.168 56.100 0.199 0.000 1.044 251 R CB 0.078 30.503 30.300 0.209 0.000 1.056 251 R HN 0.279 nan 8.270 nan 0.000 0.535 252 C N -2.270 117.112 119.300 0.135 0.000 3.724 252 C HA 0.624 5.073 4.460 -0.018 0.000 0.327 252 C C 1.504 176.537 174.990 0.073 0.000 1.490 252 C CA 0.099 59.172 59.018 0.092 0.000 1.825 252 C CB 0.573 28.367 27.740 0.090 0.000 2.613 252 C HN 0.650 nan 8.230 nan 0.000 0.692 253 G N 1.445 110.288 108.800 0.073 0.000 2.205 253 G HA2 -0.216 3.733 3.960 -0.018 0.000 0.261 253 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.261 253 G C 0.083 175.006 174.900 0.038 0.000 0.980 253 G CA 0.648 45.776 45.100 0.047 0.000 0.632 253 G HN 0.710 nan 8.290 nan 0.000 0.533 254 T N 3.382 117.966 114.554 0.049 0.000 2.916 254 T HA 0.438 4.777 4.350 -0.018 0.000 0.303 254 T C -2.025 172.687 174.700 0.021 0.000 1.025 254 T CA -0.191 61.932 62.100 0.039 0.000 1.142 254 T CB 1.351 70.254 68.868 0.058 0.000 0.947 254 T HN 0.114 nan 8.240 nan 0.000 0.544 255 P HA 0.125 nan 4.420 nan 0.000 0.268 255 P C -0.109 177.159 177.300 -0.053 0.000 1.204 255 P CA -0.469 62.616 63.100 -0.025 0.000 0.768 255 P CB 0.300 31.983 31.700 -0.029 0.000 0.842 256 I N 3.116 123.642 120.570 -0.073 0.000 2.634 256 I HA 0.084 4.244 4.170 -0.018 0.000 0.284 256 I C 1.126 177.123 176.117 -0.201 0.000 1.124 256 I CA 0.230 61.456 61.300 -0.124 0.000 1.417 256 I CB -0.365 37.577 38.000 -0.098 0.000 1.396 256 I HN 0.410 nan 8.210 nan 0.000 0.571 257 E N 4.705 124.658 120.200 -0.411 0.000 2.235 257 E HA 0.502 4.841 4.350 -0.018 0.000 0.265 257 E C -0.671 175.627 176.600 -0.504 0.000 0.940 257 E CA -1.002 55.109 56.400 -0.482 0.000 0.819 257 E CB 2.656 31.998 29.700 -0.598 0.000 1.206 257 E HN 0.341 nan 8.360 nan 0.000 0.409 258 K N 1.214 121.441 120.400 -0.288 0.000 2.397 258 K HA 0.420 4.730 4.320 -0.018 0.000 0.253 258 K C -1.070 175.473 176.600 -0.094 0.000 0.932 258 K CA -0.271 55.865 56.287 -0.251 0.000 0.795 258 K CB 1.594 33.924 32.500 -0.283 0.000 1.159 258 K HN 0.705 nan 8.250 nan 0.000 0.424 259 T N -1.548 112.999 114.554 -0.012 0.000 2.669 259 T HA 0.490 4.829 4.350 -0.018 0.000 0.283 259 T C -0.873 173.824 174.700 -0.004 0.000 1.019 259 T CA -0.778 61.346 62.100 0.040 0.000 1.039 259 T CB 1.180 70.136 68.868 0.145 0.000 1.374 259 T HN 0.162 nan 8.240 nan 0.000 0.523 260 V N 1.205 121.127 119.914 0.014 0.000 2.384 260 V HA 0.690 4.799 4.120 -0.018 0.000 0.287 260 V C -0.682 175.427 176.094 0.025 0.000 1.020 260 V CA -0.586 61.721 62.300 0.012 0.000 0.850 260 V CB 1.090 32.919 31.823 0.011 0.000 0.987 260 V HN 0.805 nan 8.190 nan 0.000 0.436 261 V N 3.435 123.370 119.914 0.035 0.000 2.709 261 V HA 0.727 4.837 4.120 -0.018 0.000 0.308 261 V C 0.566 176.689 176.094 0.048 0.000 1.062 261 V CA -0.132 62.190 62.300 0.035 0.000 0.901 261 V CB 1.569 33.413 31.823 0.034 0.000 1.003 261 V HN 1.269 nan 8.190 nan 0.000 0.425 262 A N 3.516 126.362 122.820 0.042 0.000 2.799 262 A HA 0.017 4.327 4.320 -0.018 0.000 0.287 262 A C 1.736 179.352 177.584 0.054 0.000 1.484 262 A CA 1.476 53.543 52.037 0.049 0.000 0.813 262 A CB -1.605 17.431 19.000 0.060 0.000 1.009 262 A HN 2.795 nan 8.150 nan 0.000 0.545 263 G N -2.651 106.177 108.800 0.046 0.000 2.155 263 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.257 263 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.257 263 G C 0.079 175.012 174.900 0.055 0.000 0.983 263 G CA 0.929 46.058 45.100 0.047 0.000 0.676 263 G HN 1.288 nan 8.290 nan 0.000 0.528 264 R N -0.119 120.418 120.500 0.062 0.000 2.803 264 R HA 0.601 4.931 4.340 -0.018 0.000 0.276 264 R C 0.623 176.956 176.300 0.056 0.000 0.978 264 R CA -0.375 55.772 56.100 0.079 0.000 0.939 264 R CB 1.085 31.455 30.300 0.116 0.000 1.179 264 R HN 0.485 nan 8.270 nan 0.000 0.472 265 G N 1.028 109.858 108.800 0.050 0.000 2.202 265 G HA2 0.147 4.096 3.960 -0.018 0.000 0.251 265 G HA3 0.147 4.096 3.960 -0.018 0.000 0.251 265 G C -0.588 174.280 174.900 -0.054 0.000 1.219 265 G CA 0.461 45.536 45.100 -0.043 0.000 0.943 265 G HN 0.347 nan 8.290 nan 0.000 0.465 266 T N 2.641 117.056 114.554 -0.231 0.000 2.937 266 T HA 0.424 4.763 4.350 -0.018 0.000 0.297 266 T C -0.916 173.670 174.700 -0.189 0.000 0.991 266 T CA -0.483 61.588 62.100 -0.048 0.000 0.990 266 T CB 1.149 70.067 68.868 0.083 0.000 0.991 266 T HN 0.638 nan 8.240 nan 0.000 0.440 267 H N 2.180 121.354 119.070 0.174 0.000 2.495 267 H HA 0.694 5.239 4.556 -0.018 0.000 0.348 267 H C -0.740 174.728 175.328 0.233 0.000 1.113 267 H CA -0.718 55.379 56.048 0.082 0.000 1.195 267 H CB 1.177 30.923 29.762 -0.027 0.000 1.521 267 H HN 0.774 nan 8.280 nan 0.000 0.509 268 Y N -1.321 119.081 120.300 0.171 0.000 2.641 268 Y HA 0.420 4.960 4.550 -0.018 0.000 0.333 268 Y C -1.335 174.663 175.900 0.164 0.000 1.174 268 Y CA -1.556 56.656 58.100 0.187 0.000 1.057 268 Y CB 0.472 39.023 38.460 0.152 0.000 1.322 268 Y HN 0.829 nan 8.280 nan 0.000 0.457 269 C N 5.517 125.029 119.300 0.354 0.000 2.325 269 C HA 0.481 4.931 4.460 -0.018 0.000 0.347 269 C C -1.107 174.099 174.990 0.359 0.000 1.263 269 C CA -1.932 57.248 59.018 0.271 0.000 1.806 269 C CB 0.418 28.392 27.740 0.390 0.000 2.405 269 C HN 0.735 nan 8.230 nan 0.000 0.537 270 P HA -0.056 nan 4.420 nan 0.000 0.237 270 P C 1.137 178.542 177.300 0.175 0.000 1.178 270 P CA 0.921 64.209 63.100 0.313 0.000 0.766 270 P CB 0.031 31.892 31.700 0.268 0.000 0.876 271 R N -0.601 119.986 120.500 0.145 0.000 2.103 271 R HA 0.072 4.401 4.340 -0.018 0.000 0.212 271 R C 1.985 178.329 176.300 0.074 0.000 1.107 271 R CA 0.811 56.968 56.100 0.095 0.000 1.025 271 R CB -0.610 29.738 30.300 0.081 0.000 0.929 271 R HN 0.026 nan 8.270 nan 0.000 0.456 272 C N 1.084 120.441 119.300 0.095 0.000 2.435 272 C HA 0.050 4.499 4.460 -0.018 0.000 0.279 272 C C 0.731 175.698 174.990 -0.038 0.000 1.321 272 C CA 0.344 59.362 59.018 -0.001 0.000 1.752 272 C CB -0.625 27.087 27.740 -0.048 0.000 1.959 272 C HN 0.487 nan 8.230 nan 0.000 0.500 273 Q N 0.608 120.442 119.800 0.056 0.000 2.282 273 Q HA 0.572 4.902 4.340 -0.018 0.000 0.260 273 Q C -0.158 175.861 176.000 0.030 0.000 0.964 273 Q CA -0.063 55.764 55.803 0.039 0.000 0.880 273 Q CB 1.325 30.137 28.738 0.122 0.000 1.286 273 Q HN 0.596 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.498 120.500 -0.003 0.000 2.786 274 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 274 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 274 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535