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 3n78_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAX DATA SEQUENCE XRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 0.000 177.157 177.300 -0.238 0.000 1.155 2 P CA 0.000 62.803 63.100 -0.495 0.000 0.800 2 P CB 0.000 31.543 31.700 -0.262 0.000 0.726 3 F N 1.476 121.302 119.950 -0.205 0.000 2.502 3 F HA 0.100 4.615 4.527 -0.021 0.000 0.298 3 F C 0.653 176.414 175.800 -0.065 0.000 1.111 3 F CA 1.649 59.540 58.000 -0.181 0.000 1.445 3 F CB 0.230 39.158 39.000 -0.120 0.000 1.081 3 F HN 0.342 nan 8.300 nan 0.000 0.558 4 T N -1.846 112.748 114.554 0.068 0.000 2.841 4 T HA 0.214 4.556 4.350 -0.013 0.000 0.285 4 T C -0.926 173.845 174.700 0.117 0.000 0.991 4 T CA -0.640 61.503 62.100 0.072 0.000 0.966 4 T CB 0.750 69.688 68.868 0.117 0.000 0.962 4 T HN 0.083 nan 8.240 nan 0.000 0.438 5 Y N 2.908 123.229 120.300 0.034 0.000 2.811 5 Y HA 0.321 4.866 4.550 -0.008 0.000 0.334 5 Y C 0.569 176.512 175.900 0.072 0.000 1.247 5 Y CA 0.417 58.586 58.100 0.114 0.000 1.526 5 Y CB 0.388 38.867 38.460 0.030 0.000 1.284 5 Y HN 0.871 nan 8.280 nan 0.000 0.586 6 S N 7.417 122.863 115.700 -0.422 0.000 2.620 6 S HA 0.245 4.707 4.470 -0.013 0.000 0.244 6 S C 0.768 175.070 174.600 -0.498 0.000 1.192 6 S CA -0.576 57.407 58.200 -0.362 0.000 1.148 6 S CB -0.652 62.441 63.200 -0.178 0.000 1.106 6 S HN 0.750 nan 8.310 nan 0.000 0.474 7 I N 0.875 121.088 120.570 -0.594 0.000 2.800 7 I HA 0.001 4.163 4.170 -0.013 0.000 0.266 7 I C 1.747 177.713 176.117 -0.251 0.000 1.249 7 I CA 1.094 62.095 61.300 -0.498 0.000 1.458 7 I CB -0.032 37.745 38.000 -0.372 0.000 1.093 7 I HN 0.419 nan 8.210 nan 0.000 0.466 8 E N 1.836 121.928 120.200 -0.181 0.000 2.086 8 E HA -0.008 4.335 4.350 -0.013 0.000 0.190 8 E C 2.469 179.033 176.600 -0.060 0.000 0.975 8 E CA 1.374 57.715 56.400 -0.100 0.000 0.813 8 E CB -0.143 29.509 29.700 -0.080 0.000 0.768 8 E HN 0.618 nan 8.360 nan 0.000 0.457 9 A N 0.605 123.388 122.820 -0.062 0.000 1.933 9 A HA -0.146 4.166 4.320 -0.013 0.000 0.218 9 A C 2.393 180.042 177.584 0.109 0.000 1.175 9 A CA 2.020 54.055 52.037 -0.004 0.000 0.628 9 A CB -0.790 18.163 19.000 -0.080 0.000 0.814 9 A HN 0.224 nan 8.150 nan 0.000 0.444 10 T N -0.273 114.349 114.554 0.113 0.000 2.821 10 T HA -0.038 4.304 4.350 -0.013 0.000 0.267 10 T C 2.431 177.196 174.700 0.108 0.000 1.046 10 T CA 1.954 64.140 62.100 0.143 0.000 1.139 10 T CB -0.379 68.501 68.868 0.020 0.000 0.871 10 T HN 0.665 nan 8.240 nan 0.000 0.454 11 R N 1.589 122.105 120.500 0.026 0.000 2.237 11 R HA 0.089 4.421 4.340 -0.013 0.000 0.219 11 R C 1.666 177.999 176.300 0.055 0.000 1.080 11 R CA 1.560 57.681 56.100 0.036 0.000 0.995 11 R CB -1.338 28.952 30.300 -0.016 0.000 0.875 11 R HN 0.650 nan 8.270 nan 0.000 0.462 12 N N -0.468 118.263 118.700 0.051 0.000 2.280 12 N HA 0.233 4.966 4.740 -0.013 0.000 0.192 12 N C -0.525 175.023 175.510 0.064 0.000 1.109 12 N CA -0.317 52.761 53.050 0.046 0.000 0.855 12 N CB 0.417 38.920 38.487 0.026 0.000 0.974 12 N HN 0.287 nan 8.380 nan 0.000 0.482 13 L N 1.759 123.038 121.223 0.093 0.000 2.360 13 L HA 0.291 4.623 4.340 -0.013 0.000 0.276 13 L C 0.501 177.418 176.870 0.078 0.000 1.121 13 L CA -0.744 54.153 54.840 0.096 0.000 0.845 13 L CB 0.605 42.737 42.059 0.122 0.000 1.143 13 L HN 0.103 nan 8.230 nan 0.000 0.452 14 A N 2.337 125.191 122.820 0.057 0.000 2.540 14 A HA 0.095 4.407 4.320 -0.013 0.000 0.239 14 A C 1.543 179.150 177.584 0.038 0.000 1.061 14 A CA 0.294 52.357 52.037 0.044 0.000 0.758 14 A CB 0.128 19.148 19.000 0.033 0.000 0.991 14 A HN 0.948 nan 8.150 nan 0.000 0.502 15 T N -0.224 114.351 114.554 0.035 0.000 2.792 15 T HA -0.237 4.105 4.350 -0.013 0.000 0.268 15 T C 1.175 175.868 174.700 -0.011 0.000 1.059 15 T CA 2.133 64.239 62.100 0.011 0.000 1.136 15 T CB -0.990 67.890 68.868 0.020 0.000 0.846 15 T HN 1.168 nan 8.240 nan 0.000 0.489 16 T N -1.507 113.049 114.554 0.005 0.000 3.206 16 T HA 0.372 4.714 4.350 -0.013 0.000 0.253 16 T C 0.964 175.669 174.700 0.008 0.000 1.042 16 T CA -0.336 61.765 62.100 0.003 0.000 0.931 16 T CB -0.005 68.868 68.868 0.008 0.000 1.029 16 T HN 0.572 nan 8.240 nan 0.000 0.564 17 E N 0.194 120.402 120.200 0.012 0.000 2.572 17 E HA 0.185 4.527 4.350 -0.013 0.000 0.220 17 E C 0.337 176.947 176.600 0.017 0.000 0.945 17 E CA -0.644 55.773 56.400 0.028 0.000 1.070 17 E CB 0.629 30.358 29.700 0.050 0.000 1.090 17 E HN 0.227 nan 8.360 nan 0.000 0.506 18 R N 0.399 120.886 120.500 -0.021 0.000 2.817 18 R HA -0.003 4.330 4.340 -0.013 0.000 0.264 18 R C 0.961 177.210 176.300 -0.084 0.000 1.009 18 R CA 0.175 56.225 56.100 -0.083 0.000 1.133 18 R CB 0.211 30.399 30.300 -0.188 0.000 1.013 18 R HN 0.208 nan 8.270 nan 0.000 0.453 19 C N 0.691 119.910 119.300 -0.135 0.000 2.504 19 C HA 0.203 4.656 4.460 -0.013 0.000 0.279 19 C C 1.128 176.089 174.990 -0.050 0.000 1.358 19 C CA -0.087 58.865 59.018 -0.109 0.000 1.747 19 C CB -0.079 27.540 27.740 -0.203 0.000 2.037 19 C HN 0.458 nan 8.230 nan 0.000 0.503 20 I N 1.486 122.025 120.570 -0.053 0.000 2.498 20 I HA 0.357 4.519 4.170 -0.013 0.000 0.301 20 I C -0.415 175.752 176.117 0.082 0.000 0.984 20 I CA 0.185 61.529 61.300 0.074 0.000 1.204 20 I CB 0.831 38.917 38.000 0.144 0.000 1.362 20 I HN 0.244 nan 8.210 nan 0.000 0.471 21 Q N 3.160 123.054 119.800 0.157 0.000 2.290 21 Q HA 0.245 4.577 4.340 -0.013 0.000 0.269 21 Q C -1.082 175.000 176.000 0.138 0.000 1.016 21 Q CA -0.752 55.116 55.803 0.110 0.000 0.754 21 Q CB 2.471 31.236 28.738 0.046 0.000 1.247 21 Q HN 0.478 nan 8.270 nan 0.000 0.451 22 D N 2.911 123.403 120.400 0.152 0.000 2.383 22 D HA 0.185 4.817 4.640 -0.013 0.000 0.252 22 D C 0.265 176.484 176.300 -0.134 0.000 1.166 22 D CA -0.160 53.826 54.000 -0.023 0.000 0.879 22 D CB 0.486 41.379 40.800 0.154 0.000 1.164 22 D HN 0.622 nan 8.370 nan 0.000 0.462 23 I N 0.342 120.736 120.570 -0.293 0.000 3.007 23 I HA 0.357 4.519 4.170 -0.013 0.000 0.333 23 I C 0.475 176.456 176.117 -0.228 0.000 1.489 23 I CA -0.709 60.474 61.300 -0.195 0.000 0.906 23 I CB 0.509 38.426 38.000 -0.138 0.000 1.702 23 I HN 0.067 nan 8.210 nan 0.000 0.548 24 R N 0.899 121.242 120.500 -0.261 0.000 2.310 24 R HA 0.257 4.589 4.340 -0.013 0.000 0.202 24 R C 0.718 176.947 176.300 -0.118 0.000 0.933 24 R CA 0.291 56.261 56.100 -0.217 0.000 1.054 24 R CB -0.063 30.088 30.300 -0.249 0.000 0.985 24 R HN 0.582 nan 8.270 nan 0.000 0.489 25 N N -0.380 118.264 118.700 -0.095 0.000 2.239 25 N HA 0.072 4.804 4.740 -0.013 0.000 0.208 25 N C 0.029 175.508 175.510 -0.052 0.000 1.200 25 N CA 0.146 53.162 53.050 -0.057 0.000 0.895 25 N CB 1.319 39.784 38.487 -0.037 0.000 1.085 25 N HN -0.005 nan 8.380 nan 0.000 0.500 26 A N 2.659 125.440 122.820 -0.065 0.000 3.219 26 A HA 0.338 4.650 4.320 -0.013 0.000 0.314 26 A C -2.297 175.251 177.584 -0.061 0.000 1.081 26 A CA -1.152 50.853 52.037 -0.053 0.000 0.995 26 A CB -0.061 18.911 19.000 -0.046 0.000 1.067 26 A HN -0.062 nan 8.150 nan 0.000 0.533 27 P HA 0.129 nan 4.420 nan 0.000 0.267 27 P C -0.030 177.241 177.300 -0.048 0.000 1.200 27 P CA 0.346 63.408 63.100 -0.063 0.000 0.772 27 P CB 0.994 32.661 31.700 -0.053 0.000 0.855 28 V N 2.177 122.062 119.914 -0.048 0.000 2.607 28 V HA 0.378 4.491 4.120 -0.013 0.000 0.289 28 V C 1.471 177.548 176.094 -0.029 0.000 1.053 28 V CA -0.373 61.906 62.300 -0.035 0.000 0.996 28 V CB 0.556 32.358 31.823 -0.034 0.000 0.995 28 V HN 0.786 nan 8.190 nan 0.000 0.476 29 R N 3.567 124.054 120.500 -0.022 0.000 2.638 29 R HA 0.002 4.334 4.340 -0.013 0.000 0.351 29 R C 0.817 177.106 176.300 -0.018 0.000 0.871 29 R CA 0.796 56.885 56.100 -0.018 0.000 1.091 29 R CB -1.722 28.570 30.300 -0.013 0.000 0.900 29 R HN 0.965 nan 8.270 nan 0.000 0.405 30 N N -0.287 118.402 118.700 -0.019 0.000 2.800 30 N HA -0.159 4.573 4.740 -0.013 0.000 0.250 30 N C -0.772 174.725 175.510 -0.021 0.000 1.078 30 N CA 1.702 54.741 53.050 -0.018 0.000 0.804 30 N CB -0.894 37.585 38.487 -0.014 0.000 1.135 30 N HN 0.853 nan 8.380 nan 0.000 0.565 31 R N -0.175 120.310 120.500 -0.026 0.000 2.561 31 R HA 0.345 4.678 4.340 -0.013 0.000 0.297 31 R C 0.955 177.231 176.300 -0.039 0.000 0.969 31 R CA -0.110 55.972 56.100 -0.029 0.000 0.879 31 R CB 0.991 31.274 30.300 -0.028 0.000 1.178 31 R HN 0.164 nan 8.270 nan 0.000 0.445 32 S N 0.114 115.791 115.700 -0.039 0.000 2.607 32 S HA -0.041 4.421 4.470 -0.013 0.000 0.224 32 S C 0.652 175.213 174.600 -0.064 0.000 0.969 32 S CA -0.089 58.082 58.200 -0.048 0.000 0.927 32 S CB -0.080 63.097 63.200 -0.039 0.000 0.772 32 S HN 0.545 nan 8.310 nan 0.000 0.533 33 T N 3.544 118.062 114.554 -0.061 0.000 2.867 33 T HA -0.023 4.319 4.350 -0.013 0.000 0.290 33 T C 0.963 175.585 174.700 -0.129 0.000 1.025 33 T CA 0.440 62.497 62.100 -0.072 0.000 1.146 33 T CB 0.412 69.247 68.868 -0.054 0.000 1.024 33 T HN 0.441 nan 8.240 nan 0.000 0.519 34 Q N 1.274 120.975 119.800 -0.165 0.000 2.462 34 Q HA 0.180 4.513 4.340 -0.013 0.000 0.224 34 Q C -0.222 175.339 176.000 -0.731 0.000 0.911 34 Q CA 0.774 56.321 55.803 -0.427 0.000 0.925 34 Q CB 0.609 29.116 28.738 -0.385 0.000 1.063 34 Q HN 0.672 nan 8.270 nan 0.000 0.572 35 F N 0.800 120.659 119.950 -0.152 0.000 2.547 35 F HA 0.394 4.913 4.527 -0.013 0.000 0.316 35 F C -0.031 175.726 175.800 -0.071 0.000 1.121 35 F CA -0.943 56.990 58.000 -0.110 0.000 0.911 35 F CB 1.775 40.700 39.000 -0.126 0.000 1.179 35 F HN -0.232 nan 8.300 nan 0.000 0.443 36 Q N 2.458 122.332 119.800 0.123 0.000 2.227 36 Q HA 0.563 4.896 4.340 -0.013 0.000 0.245 36 Q C -0.960 175.096 176.000 0.094 0.000 0.926 36 Q CA -0.852 54.994 55.803 0.072 0.000 0.895 36 Q CB 2.003 30.760 28.738 0.032 0.000 1.230 36 Q HN 0.603 nan 8.270 nan 0.000 0.450 37 L N 2.012 123.273 121.223 0.062 0.000 2.270 37 L HA 0.359 4.692 4.340 -0.013 0.000 0.286 37 L C -0.023 176.869 176.870 0.036 0.000 1.059 37 L CA -0.610 54.263 54.840 0.055 0.000 0.839 37 L CB 0.798 42.882 42.059 0.042 0.000 1.221 37 L HN 0.647 nan 8.230 nan 0.000 0.431 38 A N 3.945 126.783 122.820 0.029 0.000 2.981 38 A HA 0.100 4.413 4.320 -0.013 0.000 0.280 38 A C 1.529 179.128 177.584 0.025 0.000 1.797 38 A CA -0.344 51.706 52.037 0.022 0.000 1.456 38 A CB -0.188 18.820 19.000 0.013 0.000 1.057 38 A HN 0.916 nan 8.150 nan 0.000 0.602 39 Q N 1.408 121.226 119.800 0.029 0.000 2.077 39 Q HA -0.321 4.011 4.340 -0.013 0.000 0.206 39 Q C 1.510 177.538 176.000 0.047 0.000 0.989 39 Q CA 2.111 57.937 55.803 0.038 0.000 0.853 39 Q CB -0.436 28.322 28.738 0.034 0.000 0.907 39 Q HN 0.796 nan 8.270 nan 0.000 0.418 40 Q N 0.448 120.270 119.800 0.036 0.000 2.077 40 Q HA -0.186 4.146 4.340 -0.013 0.000 0.206 40 Q C 2.036 178.070 176.000 0.056 0.000 0.989 40 Q CA 1.671 57.498 55.803 0.038 0.000 0.853 40 Q CB -0.172 28.580 28.738 0.023 0.000 0.907 40 Q HN 0.502 nan 8.270 nan 0.000 0.418 41 N N 0.357 119.087 118.700 0.049 0.000 2.058 41 N HA -0.131 4.602 4.740 -0.013 0.000 0.191 41 N C 1.769 177.335 175.510 0.094 0.000 1.037 41 N CA 1.440 54.526 53.050 0.061 0.000 0.848 41 N CB -0.266 38.241 38.487 0.033 0.000 1.021 41 N HN 0.247 nan 8.380 nan 0.000 0.422 42 M N 0.479 120.118 119.600 0.066 0.000 2.082 42 M HA -0.179 4.293 4.480 -0.013 0.000 0.258 42 M C 2.092 178.485 176.300 0.156 0.000 1.069 42 M CA 1.423 56.769 55.300 0.077 0.000 1.102 42 M CB -0.624 31.999 32.600 0.039 0.000 1.336 42 M HN 0.082 nan 8.290 nan 0.000 0.404 43 L N 0.027 121.349 121.223 0.165 0.000 1.990 43 L HA -0.252 4.080 4.340 -0.013 0.000 0.213 43 L C 2.862 179.876 176.870 0.240 0.000 1.072 43 L CA 1.577 56.565 54.840 0.248 0.000 0.755 43 L CB -0.966 41.194 42.059 0.169 0.000 0.889 43 L HN 0.385 nan 8.230 nan 0.000 0.432 44 A N -1.519 121.401 122.820 0.167 0.000 1.969 44 A HA -0.234 4.078 4.320 -0.013 0.000 0.218 44 A C 2.095 179.765 177.584 0.144 0.000 1.169 44 A CA 1.178 53.298 52.037 0.139 0.000 0.635 44 A CB -0.670 18.388 19.000 0.096 0.000 0.810 44 A HN 0.483 nan 8.150 nan 0.000 0.445 45 Y N 0.791 121.114 120.300 0.038 0.000 2.114 45 Y HA -0.159 4.396 4.550 0.009 0.000 0.284 45 Y C 2.719 178.604 175.900 -0.025 0.000 1.119 45 Y CA 2.507 60.616 58.100 0.015 0.000 1.108 45 Y CB -0.594 37.874 38.460 0.014 0.000 0.995 45 Y HN 0.266 nan 8.280 nan 0.000 0.491 46 T N 0.163 114.812 114.554 0.158 0.000 2.788 46 T HA -0.168 4.175 4.350 -0.013 0.000 0.268 46 T C 0.589 175.050 174.700 -0.398 0.000 1.044 46 T CA 1.714 63.687 62.100 -0.211 0.000 1.139 46 T CB -0.395 68.233 68.868 -0.401 0.000 0.867 46 T HN 0.250 nan 8.240 nan 0.000 0.454 47 F N 0.181 120.217 119.950 0.144 0.000 2.805 47 F HA 0.447 4.966 4.527 -0.014 0.000 0.317 47 F C 1.827 177.674 175.800 0.077 0.000 1.146 47 F CA -1.195 56.891 58.000 0.143 0.000 1.265 47 F CB -0.355 38.732 39.000 0.145 0.000 0.992 47 F HN 0.086 nan 8.300 nan 0.000 0.511 48 G N 1.085 109.976 108.800 0.152 0.000 2.556 48 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.220 48 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.220 48 G C 1.340 176.293 174.900 0.088 0.000 1.156 48 G CA 1.753 46.905 45.100 0.086 0.000 0.766 48 G HN 0.543 nan 8.290 nan 0.000 0.583 49 E N -1.323 118.937 120.200 0.099 0.000 2.676 49 E HA 0.275 4.617 4.350 -0.013 0.000 0.225 49 E C -0.275 176.398 176.600 0.122 0.000 0.944 49 E CA -0.276 56.175 56.400 0.086 0.000 1.156 49 E CB 0.575 30.302 29.700 0.045 0.000 1.117 49 E HN 0.166 nan 8.360 nan 0.000 0.523 50 V N 3.097 123.130 119.914 0.199 0.000 2.432 50 V HA 0.215 4.327 4.120 -0.013 0.000 0.275 50 V C -0.091 176.178 176.094 0.291 0.000 1.043 50 V CA -0.401 62.043 62.300 0.241 0.000 0.925 50 V CB 1.494 33.498 31.823 0.302 0.000 0.985 50 V HN 0.268 nan 8.190 nan 0.000 0.466 51 I N 7.204 127.888 120.570 0.191 0.000 2.428 51 I HA 0.340 4.502 4.170 -0.013 0.000 0.279 51 I C -2.422 173.812 176.117 0.195 0.000 1.040 51 I CA -2.190 59.186 61.300 0.128 0.000 1.171 51 I CB 1.603 39.630 38.000 0.045 0.000 1.312 51 I HN 0.387 nan 8.210 nan 0.000 0.470 52 P HA 0.085 nan 4.420 nan 0.000 0.263 52 P C 1.025 178.467 177.300 0.237 0.000 1.175 52 P CA 0.938 64.146 63.100 0.181 0.000 0.761 52 P CB 0.668 32.482 31.700 0.191 0.000 0.794 53 G N 1.365 110.282 108.800 0.194 0.000 2.258 53 G HA2 -0.289 3.663 3.960 -0.013 0.000 0.233 53 G HA3 -0.289 3.663 3.960 -0.013 0.000 0.233 53 G C 0.423 175.344 174.900 0.036 0.000 1.006 53 G CA -0.230 44.973 45.100 0.172 0.000 0.620 53 G HN 0.482 nan 8.290 nan 0.000 0.511 54 F N 1.593 121.613 119.950 0.116 0.000 2.764 54 F HA 0.728 5.244 4.527 -0.017 0.000 0.310 54 F C 1.286 177.138 175.800 0.087 0.000 1.124 54 F CA 0.319 58.388 58.000 0.115 0.000 1.252 54 F CB 0.814 39.863 39.000 0.081 0.000 1.010 54 F HN 0.489 nan 8.300 nan 0.000 0.518 55 A N -0.151 122.773 122.820 0.174 0.000 3.907 55 A HA 0.653 4.966 4.320 -0.013 0.000 0.166 55 A C 0.267 177.879 177.584 0.047 0.000 0.948 55 A CA -0.014 52.085 52.037 0.102 0.000 1.077 55 A CB -0.325 18.718 19.000 0.071 0.000 1.553 55 A HN 0.068 nan 8.150 nan 0.000 0.740 56 S N -0.338 115.366 115.700 0.007 0.000 2.572 56 S HA 0.428 4.890 4.470 -0.013 0.000 0.279 56 S C 1.106 175.701 174.600 -0.010 0.000 1.341 56 S CA 0.140 58.336 58.200 -0.007 0.000 1.043 56 S CB 1.159 64.344 63.200 -0.025 0.000 0.887 56 S HN 1.738 nan 8.310 nan 0.000 0.516 57 A N 3.920 126.736 122.820 -0.008 0.000 1.908 57 A HA 0.077 4.389 4.320 -0.013 0.000 0.218 57 A C 2.267 179.846 177.584 -0.009 0.000 1.181 57 A CA 1.910 53.940 52.037 -0.012 0.000 0.627 57 A CB -1.929 17.062 19.000 -0.015 0.000 0.818 57 A HN 1.271 nan 8.150 nan 0.000 0.445 58 G N 0.233 109.027 108.800 -0.009 0.000 2.599 58 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.219 58 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.219 58 G C 1.539 176.431 174.900 -0.014 0.000 1.193 58 G CA 1.379 46.475 45.100 -0.005 0.000 0.778 58 G HN 0.496 nan 8.290 nan 0.000 0.589 59 I N 1.006 121.541 120.570 -0.059 0.000 2.090 59 I HA -0.192 3.970 4.170 -0.013 0.000 0.236 59 I C 2.488 178.601 176.117 -0.006 0.000 1.064 59 I CA 1.252 62.491 61.300 -0.101 0.000 1.324 59 I CB -0.502 37.360 38.000 -0.229 0.000 1.044 59 I HN 0.137 nan 8.210 nan 0.000 0.399 60 N N 1.030 119.735 118.700 0.008 0.000 2.242 60 N HA -0.180 4.552 4.740 -0.013 0.000 0.191 60 N C 1.485 177.017 175.510 0.036 0.000 1.005 60 N CA 1.852 54.923 53.050 0.034 0.000 0.877 60 N CB -0.516 37.986 38.487 0.026 0.000 0.983 60 N HN 0.535 nan 8.380 nan 0.000 0.439 61 G N -0.657 108.164 108.800 0.035 0.000 3.228 61 G HA2 0.188 4.140 3.960 -0.013 0.000 0.245 61 G HA3 0.188 4.140 3.960 -0.013 0.000 0.245 61 G C 0.420 175.362 174.900 0.069 0.000 1.051 61 G CA -0.435 44.690 45.100 0.042 0.000 0.809 61 G HN 0.141 nan 8.290 nan 0.000 0.531 62 M N 1.351 121.003 119.600 0.087 0.000 2.252 62 M HA 0.124 4.596 4.480 -0.013 0.000 0.321 62 M C -0.071 176.325 176.300 0.159 0.000 1.070 62 M CA -0.102 55.273 55.300 0.126 0.000 1.143 62 M CB 0.510 33.207 32.600 0.161 0.000 1.498 62 M HN 0.068 nan 8.290 nan 0.000 0.445 63 D N 2.054 122.546 120.400 0.154 0.000 2.434 63 D HA -0.083 4.550 4.640 -0.013 0.000 0.252 63 D C 0.334 176.784 176.300 0.249 0.000 1.185 63 D CA 0.353 54.452 54.000 0.164 0.000 0.886 63 D CB 0.424 41.293 40.800 0.116 0.000 1.148 63 D HN 0.541 nan 8.370 nan 0.000 0.483 64 Y N 4.588 124.945 120.300 0.095 0.000 2.403 64 Y HA -0.106 4.435 4.550 -0.015 0.000 0.291 64 Y C 1.688 177.649 175.900 0.101 0.000 1.143 64 Y CA 1.314 59.487 58.100 0.122 0.000 1.257 64 Y CB 0.002 38.535 38.460 0.122 0.000 0.984 64 Y HN 0.487 nan 8.280 nan 0.000 0.550 65 R N -0.310 120.227 120.500 0.062 0.000 2.075 65 R HA -0.142 4.191 4.340 -0.013 0.000 0.232 65 R C 1.534 177.835 176.300 0.002 0.000 1.126 65 R CA 1.688 57.749 56.100 -0.065 0.000 0.963 65 R CB -0.325 29.947 30.300 -0.048 0.000 0.858 65 R HN 0.291 nan 8.270 nan 0.000 0.435 66 D N -0.110 120.342 120.400 0.086 0.000 2.264 66 D HA -0.081 4.551 4.640 -0.013 0.000 0.208 66 D C 1.712 178.121 176.300 0.181 0.000 0.966 66 D CA 0.576 54.641 54.000 0.108 0.000 0.864 66 D CB 0.172 41.048 40.800 0.126 0.000 0.933 66 D HN -0.011 nan 8.370 nan 0.000 0.499 67 V N 0.768 120.854 119.914 0.287 0.000 2.256 67 V HA -0.148 3.964 4.120 -0.013 0.000 0.240 67 V C 2.240 178.565 176.094 0.385 0.000 1.036 67 V CA 0.801 63.397 62.300 0.493 0.000 1.008 67 V CB -0.248 31.957 31.823 0.638 0.000 0.648 67 V HN 0.182 nan 8.190 nan 0.000 0.453 68 I N 1.462 122.120 120.570 0.147 0.000 2.423 68 I HA -0.167 3.995 4.170 -0.013 0.000 0.254 68 I C 2.302 178.460 176.117 0.069 0.000 1.151 68 I CA 2.019 63.353 61.300 0.057 0.000 1.421 68 I CB -1.714 36.162 38.000 -0.208 0.000 1.079 68 I HN 0.451 nan 8.210 nan 0.000 0.431 69 G N -0.186 108.631 108.800 0.028 0.000 3.042 69 G HA2 -0.117 3.835 3.960 -0.013 0.000 0.212 69 G HA3 -0.117 3.835 3.960 -0.013 0.000 0.212 69 G C 1.718 176.604 174.900 -0.023 0.000 1.166 69 G CA -0.086 45.013 45.100 -0.003 0.000 0.767 69 G HN 0.180 nan 8.290 nan 0.000 0.546 70 R N 1.571 122.049 120.500 -0.037 0.000 2.062 70 R HA 0.022 4.354 4.340 -0.013 0.000 0.231 70 R C -0.181 176.006 176.300 -0.188 0.000 1.136 70 R CA 1.107 57.082 56.100 -0.209 0.000 0.948 70 R CB -1.264 28.707 30.300 -0.548 0.000 0.845 70 R HN 0.227 nan 8.270 nan 0.000 0.430 71 P HA -0.165 nan 4.420 nan 0.000 0.217 71 P C 1.190 178.452 177.300 -0.062 0.000 1.151 71 P CA 1.452 64.514 63.100 -0.063 0.000 0.849 71 P CB -0.084 31.665 31.700 0.082 0.000 0.787 72 V N 0.092 119.981 119.914 -0.042 0.000 2.229 72 V HA -0.262 3.850 4.120 -0.013 0.000 0.243 72 V C 2.214 178.257 176.094 -0.085 0.000 1.042 72 V CA 1.879 64.153 62.300 -0.043 0.000 1.000 72 V CB -1.559 30.251 31.823 -0.022 0.000 0.637 72 V HN 0.121 nan 8.190 nan 0.000 0.446 73 E N 0.797 120.942 120.200 -0.092 0.000 2.181 73 E HA -0.351 3.991 4.350 -0.013 0.000 0.225 73 E C 2.119 178.598 176.600 -0.203 0.000 1.073 73 E CA 2.064 58.391 56.400 -0.122 0.000 0.916 73 E CB -0.431 29.201 29.700 -0.113 0.000 0.793 73 E HN 0.573 nan 8.360 nan 0.000 0.472 74 N N 0.252 118.819 118.700 -0.221 0.000 2.037 74 N HA -0.207 4.525 4.740 -0.013 0.000 0.196 74 N C 1.684 176.903 175.510 -0.486 0.000 1.034 74 N CA 1.655 54.506 53.050 -0.331 0.000 0.861 74 N CB -0.601 37.790 38.487 -0.159 0.000 1.039 74 N HN 0.259 nan 8.380 nan 0.000 0.427 75 A N 0.558 123.193 122.820 -0.309 0.000 1.930 75 A HA -0.055 4.257 4.320 -0.013 0.000 0.217 75 A C 2.426 179.845 177.584 -0.276 0.000 1.175 75 A CA 1.357 53.231 52.037 -0.272 0.000 0.627 75 A CB -0.625 18.298 19.000 -0.128 0.000 0.815 75 A HN 0.141 nan 8.150 nan 0.000 0.443 76 V N -0.511 119.281 119.914 -0.203 0.000 2.515 76 V HA -0.198 3.915 4.120 -0.013 0.000 0.250 76 V C 2.557 178.433 176.094 -0.363 0.000 1.058 76 V CA 2.314 64.514 62.300 -0.167 0.000 1.064 76 V CB -1.596 30.212 31.823 -0.026 0.000 0.675 76 V HN 0.541 nan 8.190 nan 0.000 0.461 77 T N -0.164 114.128 114.554 -0.436 0.000 2.737 77 T HA -0.213 4.129 4.350 -0.013 0.000 0.265 77 T C 1.875 176.282 174.700 -0.489 0.000 1.038 77 T CA 1.776 63.575 62.100 -0.503 0.000 1.144 77 T CB -0.207 68.204 68.868 -0.762 0.000 0.866 77 T HN 0.687 nan 8.240 nan 0.000 0.434 78 E N 0.658 120.490 120.200 -0.613 0.000 2.049 78 E HA -0.177 4.165 4.350 -0.013 0.000 0.198 78 E C 2.420 178.988 176.600 -0.052 0.000 1.007 78 E CA 1.472 57.763 56.400 -0.183 0.000 0.809 78 E CB -0.593 29.010 29.700 -0.162 0.000 0.749 78 E HN 0.489 nan 8.360 nan 0.000 0.450 79 G N 0.023 108.528 108.800 -0.491 0.000 2.514 79 G HA2 -0.348 3.604 3.960 -0.013 0.000 0.217 79 G HA3 -0.348 3.604 3.960 -0.013 0.000 0.217 79 G C 1.646 176.193 174.900 -0.589 0.000 1.198 79 G CA 1.670 46.205 45.100 -0.942 0.000 0.780 79 G HN 0.331 nan 8.290 nan 0.000 0.565 80 T N 0.142 114.331 114.554 -0.609 0.000 2.597 80 T HA -0.257 4.085 4.350 -0.013 0.000 0.267 80 T C 1.968 176.633 174.700 -0.057 0.000 1.053 80 T CA 2.057 64.029 62.100 -0.213 0.000 1.165 80 T CB -0.606 68.181 68.868 -0.135 0.000 0.863 80 T HN 0.692 nan 8.240 nan 0.000 0.427 81 H N 0.046 119.043 119.070 -0.122 0.000 2.267 81 H HA -0.176 4.374 4.556 -0.009 0.000 0.291 81 H C 1.988 177.227 175.328 -0.149 0.000 1.094 81 H CA 2.226 58.212 56.048 -0.103 0.000 1.227 81 H CB -0.606 29.121 29.762 -0.059 0.000 1.351 81 H HN 0.401 nan 8.280 nan 0.000 0.483 82 F N -1.208 118.629 119.950 -0.189 0.000 2.128 82 F HA -0.005 4.512 4.527 -0.017 0.000 0.295 82 F C 1.493 177.003 175.800 -0.483 0.000 1.100 82 F CA 1.196 58.947 58.000 -0.415 0.000 1.260 82 F CB 0.030 38.716 39.000 -0.522 0.000 1.009 82 F HN 0.175 nan 8.300 nan 0.000 0.476 83 F N -1.918 118.091 119.950 0.100 0.000 2.746 83 F HA 0.319 4.838 4.527 -0.013 0.000 0.313 83 F C 1.290 177.113 175.800 0.037 0.000 1.095 83 F CA -0.251 57.802 58.000 0.088 0.000 1.224 83 F CB -0.101 38.949 39.000 0.083 0.000 1.060 83 F HN -0.313 nan 8.300 nan 0.000 0.584 84 R N 0.487 121.066 120.500 0.131 0.000 4.031 84 R HA -0.308 4.024 4.340 -0.013 0.000 0.308 84 R C 0.894 177.262 176.300 0.114 0.000 0.242 84 R CA 1.926 58.078 56.100 0.086 0.000 1.038 84 R CB -1.484 28.860 30.300 0.072 0.000 1.023 84 R HN 0.161 nan 8.270 nan 0.000 0.549 85 D N 0.038 120.498 120.400 0.099 0.000 2.103 85 D HA -0.031 4.602 4.640 -0.013 0.000 0.199 85 D C 1.148 177.513 176.300 0.108 0.000 0.978 85 D CA 1.521 55.575 54.000 0.091 0.000 0.829 85 D CB -0.194 40.645 40.800 0.065 0.000 0.981 85 D HN 0.340 nan 8.370 nan 0.000 0.464 86 D N -0.162 120.326 120.400 0.148 0.000 2.239 86 D HA -0.192 4.440 4.640 -0.013 0.000 0.202 86 D C 0.539 176.920 176.300 0.134 0.000 0.993 86 D CA 0.463 54.577 54.000 0.191 0.000 0.874 86 D CB -0.331 40.645 40.800 0.294 0.000 0.922 86 D HN 0.199 nan 8.370 nan 0.000 0.464 87 F N 1.103 120.918 119.950 -0.226 0.000 2.529 87 F HA 0.332 4.853 4.527 -0.011 0.000 0.365 87 F C 0.788 176.357 175.800 -0.384 0.000 1.102 87 F CA 0.067 57.638 58.000 -0.714 0.000 1.271 87 F CB 0.365 39.051 39.000 -0.524 0.000 1.120 87 F HN -0.127 nan 8.300 nan 0.000 0.579 88 R N 4.482 124.330 120.500 -1.087 0.000 2.560 88 R HA 0.653 4.985 4.340 -0.013 0.000 0.267 88 R C -2.197 173.719 176.300 -0.641 0.000 1.150 88 R CA -0.358 55.367 56.100 -0.626 0.000 0.997 88 R CB 0.398 30.587 30.300 -0.185 0.000 1.250 88 R HN 1.486 nan 8.270 nan 0.000 0.433 89 V N -0.488 119.089 119.914 -0.561 0.000 2.760 89 V HA 0.788 4.900 4.120 -0.013 0.000 0.309 89 V C -0.745 175.248 176.094 -0.169 0.000 1.077 89 V CA -0.948 61.165 62.300 -0.311 0.000 0.910 89 V CB 2.177 33.818 31.823 -0.304 0.000 1.008 89 V HN 0.939 nan 8.190 nan 0.000 0.424 90 D N 3.196 123.536 120.400 -0.100 0.000 2.362 90 D HA 0.247 4.879 4.640 -0.013 0.000 0.242 90 D C 1.534 177.804 176.300 -0.050 0.000 1.132 90 D CA 1.088 55.048 54.000 -0.066 0.000 0.907 90 D CB 2.095 42.867 40.800 -0.046 0.000 1.195 90 D HN 0.894 nan 8.370 nan 0.000 0.429 91 S N 2.879 118.555 115.700 -0.039 0.000 2.381 91 S HA -0.306 4.157 4.470 -0.013 0.000 0.230 91 S C 1.557 176.145 174.600 -0.019 0.000 1.052 91 S CA 1.846 60.030 58.200 -0.026 0.000 1.068 91 S CB -0.383 62.805 63.200 -0.020 0.000 0.918 91 S HN 0.574 nan 8.310 nan 0.000 0.448 92 N N 1.639 120.329 118.700 -0.017 0.000 2.289 92 N HA 0.072 4.805 4.740 -0.013 0.000 0.184 92 N C 1.862 177.369 175.510 -0.006 0.000 1.016 92 N CA 1.189 54.234 53.050 -0.008 0.000 0.872 92 N CB -0.964 37.518 38.487 -0.007 0.000 0.973 92 N HN 0.610 nan 8.380 nan 0.000 0.433 93 A N 1.665 124.478 122.820 -0.012 0.000 1.858 93 A HA -0.141 4.171 4.320 -0.013 0.000 0.216 93 A C 2.101 179.685 177.584 0.000 0.000 1.190 93 A CA 1.314 53.347 52.037 -0.006 0.000 0.617 93 A CB -0.367 18.625 19.000 -0.014 0.000 0.827 93 A HN 0.221 nan 8.150 nan 0.000 0.443 94 K N -0.241 120.156 120.400 -0.006 0.000 2.063 94 K HA -0.137 4.175 4.320 -0.013 0.000 0.208 94 K C 2.246 178.848 176.600 0.003 0.000 1.048 94 K CA 1.291 57.577 56.287 -0.002 0.000 0.928 94 K CB -0.368 32.127 32.500 -0.009 0.000 0.713 94 K HN 0.452 nan 8.250 nan 0.000 0.442 95 A N 1.914 124.735 122.820 0.002 0.000 1.969 95 A HA -0.154 4.158 4.320 -0.013 0.000 0.218 95 A C 2.126 179.722 177.584 0.020 0.000 1.169 95 A CA 1.195 53.237 52.037 0.009 0.000 0.635 95 A CB -0.237 18.768 19.000 0.008 0.000 0.810 95 A HN 0.071 nan 8.150 nan 0.000 0.445 96 K N 0.280 120.691 120.400 0.019 0.000 2.001 96 K HA -0.076 4.236 4.320 -0.013 0.000 0.208 96 K C 1.928 178.547 176.600 0.031 0.000 1.048 96 K CA 1.920 58.222 56.287 0.025 0.000 0.932 96 K CB -0.688 31.823 32.500 0.019 0.000 0.715 96 K HN 0.251 nan 8.250 nan 0.000 0.437 97 V N 1.661 121.591 119.914 0.027 0.000 2.270 97 V HA -0.208 3.904 4.120 -0.013 0.000 0.245 97 V C 2.635 178.753 176.094 0.040 0.000 1.043 97 V CA 1.857 64.176 62.300 0.031 0.000 1.014 97 V CB -0.947 30.893 31.823 0.029 0.000 0.645 97 V HN 0.440 nan 8.190 nan 0.000 0.447 98 A N 0.793 123.633 122.820 0.033 0.000 1.884 98 A HA -0.240 4.072 4.320 -0.013 0.000 0.219 98 A C 2.427 180.049 177.584 0.064 0.000 1.197 98 A CA 2.472 54.530 52.037 0.035 0.000 0.637 98 A CB -1.471 17.535 19.000 0.009 0.000 0.827 98 A HN 0.562 nan 8.150 nan 0.000 0.450 99 G N -0.953 107.888 108.800 0.069 0.000 2.422 99 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.218 99 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.218 99 G C 1.204 176.173 174.900 0.114 0.000 1.146 99 G CA 1.313 46.483 45.100 0.117 0.000 0.769 99 G HN 0.472 nan 8.290 nan 0.000 0.547 100 D N 0.518 120.957 120.400 0.065 0.000 2.097 100 D HA -0.035 4.597 4.640 -0.013 0.000 0.197 100 D C 2.571 178.873 176.300 0.003 0.000 0.984 100 D CA 0.355 54.373 54.000 0.030 0.000 0.826 100 D CB -0.217 40.597 40.800 0.023 0.000 0.973 100 D HN 0.328 nan 8.370 nan 0.000 0.460 101 I N 0.315 120.906 120.570 0.034 0.000 2.264 101 I HA -0.276 3.886 4.170 -0.013 0.000 0.248 101 I C 2.161 178.278 176.117 0.001 0.000 1.111 101 I CA 0.675 61.994 61.300 0.032 0.000 1.382 101 I CB -0.204 37.851 38.000 0.091 0.000 1.060 101 I HN -0.033 nan 8.210 nan 0.000 0.418 102 F N 1.699 121.565 119.950 -0.140 0.000 2.171 102 F HA -0.215 4.304 4.527 -0.014 0.000 0.300 102 F C 2.408 177.973 175.800 -0.392 0.000 1.090 102 F CA 1.872 59.735 58.000 -0.227 0.000 1.293 102 F CB -0.405 38.495 39.000 -0.167 0.000 1.013 102 F HN 0.091 nan 8.300 nan 0.000 0.486 103 E N 0.254 120.156 120.200 -0.498 0.000 2.072 103 E HA -0.149 4.193 4.350 -0.013 0.000 0.190 103 E C 2.366 178.585 176.600 -0.636 0.000 0.982 103 E CA 1.383 57.298 56.400 -0.809 0.000 0.803 103 E CB -0.204 29.353 29.700 -0.238 0.000 0.755 103 E HN 0.519 nan 8.360 nan 0.000 0.453 104 I N 0.482 120.853 120.570 -0.331 0.000 2.163 104 I HA -0.237 3.926 4.170 -0.013 0.000 0.240 104 I C 2.435 178.397 176.117 -0.258 0.000 1.081 104 I CA 0.658 61.818 61.300 -0.234 0.000 1.353 104 I CB -0.170 37.749 38.000 -0.136 0.000 1.054 104 I HN 0.039 nan 8.210 nan 0.000 0.407 105 V N 0.379 120.136 119.914 -0.261 0.000 2.343 105 V HA -0.274 3.839 4.120 -0.013 0.000 0.247 105 V C 2.546 178.525 176.094 -0.191 0.000 1.051 105 V CA 2.215 64.364 62.300 -0.253 0.000 1.036 105 V CB -0.579 31.078 31.823 -0.278 0.000 0.654 105 V HN 0.388 nan 8.190 nan 0.000 0.451 106 S N 0.243 115.762 115.700 -0.302 0.000 2.383 106 S HA -0.202 4.261 4.470 -0.013 0.000 0.229 106 S C 2.161 176.642 174.600 -0.199 0.000 1.030 106 S CA 1.779 59.814 58.200 -0.276 0.000 1.002 106 S CB -0.316 62.394 63.200 -0.818 0.000 0.829 106 S HN 0.651 nan 8.310 nan 0.000 0.467 107 S N 1.768 117.308 115.700 -0.267 0.000 2.387 107 S HA 0.075 4.537 4.470 -0.013 0.000 0.226 107 S C 2.283 176.887 174.600 0.006 0.000 1.026 107 S CA 0.768 58.920 58.200 -0.079 0.000 0.972 107 S CB -0.489 62.667 63.200 -0.074 0.000 0.814 107 S HN 0.606 nan 8.310 nan 0.000 0.477 108 A N 1.734 124.514 122.820 -0.067 0.000 1.877 108 A HA -0.063 4.249 4.320 -0.013 0.000 0.216 108 A C 2.346 179.929 177.584 -0.002 0.000 1.186 108 A CA 1.687 53.696 52.037 -0.048 0.000 0.620 108 A CB -1.102 17.819 19.000 -0.132 0.000 0.822 108 A HN 0.329 nan 8.150 nan 0.000 0.443 109 V N 0.142 120.050 119.914 -0.010 0.000 2.231 109 V HA -0.394 3.718 4.120 -0.013 0.000 0.248 109 V C 2.649 178.784 176.094 0.068 0.000 1.054 109 V CA 2.523 64.851 62.300 0.047 0.000 1.015 109 V CB -0.952 30.936 31.823 0.107 0.000 0.638 109 V HN 0.596 nan 8.190 nan 0.000 0.444 110 M N -1.383 118.272 119.600 0.092 0.000 2.213 110 M HA -0.200 4.272 4.480 -0.013 0.000 0.263 110 M C 2.119 178.555 176.300 0.226 0.000 1.062 110 M CA 1.956 57.353 55.300 0.162 0.000 1.105 110 M CB -0.445 32.107 32.600 -0.079 0.000 1.385 110 M HN 0.620 nan 8.290 nan 0.000 0.417 111 W N 2.268 123.564 121.300 -0.007 0.000 2.329 111 W HA -0.270 4.381 4.660 -0.014 0.000 0.324 111 W C 1.813 178.294 176.519 -0.063 0.000 1.222 111 W CA 1.977 59.319 57.345 -0.005 0.000 1.270 111 W CB -0.696 28.732 29.460 -0.053 0.000 1.167 111 W HN 0.271 nan 8.180 nan 0.000 0.467 112 N N 0.368 119.029 118.700 -0.064 0.000 2.094 112 N HA -0.193 4.539 4.740 -0.013 0.000 0.191 112 N C 1.729 177.115 175.510 -0.206 0.000 1.023 112 N CA 2.184 54.974 53.050 -0.434 0.000 0.857 112 N CB -1.250 36.371 38.487 -1.443 0.000 1.013 112 N HN 0.117 nan 8.380 nan 0.000 0.426 113 C N 0.395 119.668 119.300 -0.045 0.000 2.413 113 C HA -0.044 4.408 4.460 -0.013 0.000 0.277 113 C C 2.693 177.727 174.990 0.073 0.000 1.265 113 C CA 0.801 59.802 59.018 -0.029 0.000 1.752 113 C CB -1.303 26.247 27.740 -0.318 0.000 1.998 113 C HN 0.503 nan 8.230 nan 0.000 0.489 114 A N -0.140 122.688 122.820 0.014 0.000 2.072 114 A HA 0.372 4.684 4.320 -0.013 0.000 0.216 114 A C 2.177 179.807 177.584 0.077 0.000 1.156 114 A CA 1.350 53.424 52.037 0.062 0.000 0.701 114 A CB -0.540 18.449 19.000 -0.018 0.000 0.816 114 A HN 0.507 nan 8.150 nan 0.000 0.458 115 A N 0.514 123.295 122.820 -0.067 0.000 1.830 115 A HA -0.183 4.129 4.320 -0.013 0.000 0.214 115 A C 2.107 179.713 177.584 0.036 0.000 1.218 115 A CA 1.868 53.870 52.037 -0.059 0.000 0.628 115 A CB -0.848 18.095 19.000 -0.096 0.000 0.860 115 A HN 0.477 nan 8.150 nan 0.000 0.454 116 R N -1.309 119.210 120.500 0.031 0.000 2.189 116 R HA -0.267 4.065 4.340 -0.013 0.000 0.252 116 R C 2.216 178.539 176.300 0.039 0.000 1.134 116 R CA 2.593 58.639 56.100 -0.089 0.000 0.954 116 R CB -0.538 29.639 30.300 -0.204 0.000 0.890 116 R HN 0.858 nan 8.270 nan 0.000 0.443 117 W N 1.218 122.593 121.300 0.126 0.000 2.335 117 W HA -0.216 4.435 4.660 -0.015 0.000 0.311 117 W C 1.207 177.792 176.519 0.110 0.000 1.213 117 W CA 1.675 59.156 57.345 0.227 0.000 1.274 117 W CB -0.525 29.055 29.460 0.201 0.000 1.148 117 W HN 0.204 nan 8.180 nan 0.000 0.498 118 N N 0.632 119.411 118.700 0.132 0.000 2.216 118 N HA -0.133 4.599 4.740 -0.013 0.000 0.183 118 N C 1.921 177.398 175.510 -0.054 0.000 1.017 118 N CA 1.653 54.705 53.050 0.003 0.000 0.861 118 N CB -0.850 37.703 38.487 0.110 0.000 0.986 118 N HN 0.017 nan 8.380 nan 0.000 0.428 119 S N 1.879 117.563 115.700 -0.027 0.000 2.523 119 S HA -0.192 4.270 4.470 -0.013 0.000 0.226 119 S C 2.007 176.565 174.600 -0.069 0.000 1.062 119 S CA 1.387 59.562 58.200 -0.042 0.000 1.207 119 S CB -0.891 62.279 63.200 -0.051 0.000 1.151 119 S HN 0.380 nan 8.310 nan 0.000 0.408 120 L N 1.553 122.745 121.223 -0.052 0.000 2.082 120 L HA -0.217 4.115 4.340 -0.013 0.000 0.223 120 L C 2.120 178.890 176.870 -0.167 0.000 1.086 120 L CA 2.103 56.918 54.840 -0.042 0.000 0.793 120 L CB -0.612 41.514 42.059 0.112 0.000 0.896 120 L HN 0.272 nan 8.230 nan 0.000 0.441 121 M N -1.400 118.006 119.600 -0.323 0.000 2.426 121 M HA -0.143 4.329 4.480 -0.013 0.000 0.261 121 M C 1.977 178.155 176.300 -0.203 0.000 1.068 121 M CA 1.320 56.379 55.300 -0.402 0.000 1.066 121 M CB -1.146 31.113 32.600 -0.568 0.000 1.399 121 M HN 0.402 nan 8.290 nan 0.000 0.449 122 V N -1.744 118.092 119.914 -0.130 0.000 2.785 122 V HA 0.303 4.415 4.120 -0.013 0.000 0.226 122 V C 1.555 177.615 176.094 -0.057 0.000 1.127 122 V CA 1.527 63.784 62.300 -0.072 0.000 1.193 122 V CB 0.884 32.685 31.823 -0.037 0.000 0.926 122 V HN 0.396 nan 8.190 nan 0.000 0.507 123 G N -0.527 108.247 108.800 -0.043 0.000 4.490 123 G HA2 0.182 4.135 3.960 -0.013 0.000 0.233 123 G HA3 0.182 4.135 3.960 -0.013 0.000 0.233 123 G C 0.046 174.932 174.900 -0.023 0.000 1.027 123 G CA -0.293 44.788 45.100 -0.032 0.000 0.829 123 G HN 0.342 nan 8.290 nan 0.000 0.343 124 E N 0.424 120.608 120.200 -0.026 0.000 2.385 124 E HA 0.516 4.858 4.350 -0.013 0.000 0.254 124 E C 0.883 177.480 176.600 -0.004 0.000 1.228 124 E CA 0.077 56.467 56.400 -0.018 0.000 0.956 124 E CB 1.219 30.903 29.700 -0.026 0.000 1.116 124 E HN 0.141 nan 8.360 nan 0.000 0.507 125 G N -0.425 108.380 108.800 0.009 0.000 2.641 125 G HA2 0.112 4.065 3.960 -0.013 0.000 0.239 125 G HA3 0.112 4.065 3.960 -0.013 0.000 0.239 125 G C -1.049 173.919 174.900 0.115 0.000 1.402 125 G CA -0.576 44.556 45.100 0.052 0.000 1.046 125 G HN 0.499 nan 8.290 nan 0.000 0.565 126 W N 1.999 123.266 121.300 -0.055 0.000 2.309 126 W HA 0.441 5.096 4.660 -0.009 0.000 0.332 126 W C 0.525 177.029 176.519 -0.025 0.000 0.962 126 W CA -1.036 56.273 57.345 -0.059 0.000 1.497 126 W CB 0.269 29.680 29.460 -0.081 0.000 1.308 126 W HN 0.464 nan 8.180 nan 0.000 0.384 127 R N 2.299 122.544 120.500 -0.425 0.000 2.503 127 R HA -0.165 4.167 4.340 -0.013 0.000 0.271 127 R C 1.075 177.245 176.300 -0.217 0.000 0.960 127 R CA 1.330 57.261 56.100 -0.281 0.000 1.104 127 R CB 0.814 30.959 30.300 -0.258 0.000 0.879 127 R HN 0.444 nan 8.270 nan 0.000 0.420 128 S N 1.916 117.576 115.700 -0.066 0.000 2.368 128 S HA -0.065 4.398 4.470 -0.013 0.000 0.224 128 S C 0.150 174.763 174.600 0.022 0.000 1.029 128 S CA 0.966 59.169 58.200 0.006 0.000 0.988 128 S CB 0.132 63.342 63.200 0.016 0.000 0.838 128 S HN 0.557 nan 8.310 nan 0.000 0.462 129 Q N 0.267 120.073 119.800 0.011 0.000 2.397 129 Q HA 0.493 4.825 4.340 -0.013 0.000 0.275 129 Q C -2.868 173.168 176.000 0.062 0.000 1.090 129 Q CA -2.142 53.686 55.803 0.040 0.000 0.809 129 Q CB 1.286 30.046 28.738 0.035 0.000 1.362 129 Q HN 0.080 nan 8.270 nan 0.000 0.431 130 P HA 0.120 nan 4.420 nan 0.000 0.274 130 P C -0.284 177.083 177.300 0.113 0.000 1.260 130 P CA -0.473 62.666 63.100 0.064 0.000 0.793 130 P CB 0.544 32.266 31.700 0.036 0.000 1.048 131 R N 0.686 121.190 120.500 0.007 0.000 2.347 131 R HA 0.299 4.631 4.340 -0.013 0.000 0.304 131 R C -0.958 175.316 176.300 -0.043 0.000 1.072 131 R CA 0.124 56.252 56.100 0.047 0.000 0.980 131 R CB -1.617 28.686 30.300 0.005 0.000 0.986 131 R HN 0.444 nan 8.270 nan 0.000 0.448 132 Y N 0.951 121.362 120.300 0.184 0.000 2.512 132 Y HA 0.354 4.895 4.550 -0.015 0.000 0.348 132 Y C 0.605 176.576 175.900 0.117 0.000 0.990 132 Y CA -0.657 57.551 58.100 0.180 0.000 1.033 132 Y CB 2.453 41.048 38.460 0.225 0.000 1.259 132 Y HN 0.686 nan 8.280 nan 0.000 0.461 133 S N 3.591 119.345 115.700 0.089 0.000 2.629 133 S HA -0.020 4.443 4.470 -0.013 0.000 0.302 133 S C 0.243 174.518 174.600 -0.541 0.000 1.244 133 S CA -0.401 57.717 58.200 -0.137 0.000 1.098 133 S CB -0.077 63.073 63.200 -0.084 0.000 0.858 133 S HN 0.680 nan 8.310 nan 0.000 0.502 134 R N 5.179 125.161 120.500 -0.864 0.000 2.585 134 R HA 0.157 4.489 4.340 -0.013 0.000 0.275 134 R C -2.294 173.506 176.300 -0.832 0.000 1.018 134 R CA -0.922 54.301 56.100 -1.462 0.000 1.072 134 R CB -0.099 29.652 30.300 -0.914 0.000 0.953 134 R HN 0.386 nan 8.270 nan 0.000 0.419 135 P HA 0.039 nan 4.420 nan 0.000 0.274 135 P C 0.118 177.271 177.300 -0.246 0.000 1.260 135 P CA -0.205 62.689 63.100 -0.342 0.000 0.793 135 P CB 0.810 32.437 31.700 -0.122 0.000 1.048 136 T N -2.414 112.061 114.554 -0.133 0.000 3.018 136 T HA 0.118 4.460 4.350 -0.013 0.000 0.246 136 T C 0.769 175.420 174.700 -0.081 0.000 1.026 136 T CA -0.064 61.972 62.100 -0.106 0.000 1.081 136 T CB -0.596 68.227 68.868 -0.075 0.000 0.970 136 T HN 0.151 nan 8.240 nan 0.000 0.475 137 L N 3.339 124.531 121.223 -0.051 0.000 2.516 137 L HA 0.330 4.662 4.340 -0.013 0.000 0.288 137 L C 0.617 177.447 176.870 -0.067 0.000 1.246 137 L CA 0.065 54.886 54.840 -0.031 0.000 0.844 137 L CB 0.446 42.528 42.059 0.039 0.000 1.106 137 L HN 0.285 nan 8.230 nan 0.000 0.509 138 S N 5.372 121.040 115.700 -0.052 0.000 2.507 138 S HA 0.221 4.683 4.470 -0.013 0.000 0.299 138 S C -2.110 172.438 174.600 -0.087 0.000 1.214 138 S CA -1.092 57.070 58.200 -0.062 0.000 1.137 138 S CB -0.380 62.794 63.200 -0.043 0.000 1.009 138 S HN 0.565 nan 8.310 nan 0.000 0.512 139 P HA 0.272 nan 4.420 nan 0.000 0.270 139 P C -1.006 176.226 177.300 -0.114 0.000 1.223 139 P CA -0.200 62.803 63.100 -0.161 0.000 0.785 139 P CB 0.727 32.333 31.700 -0.156 0.000 0.923 140 S N 1.179 116.804 115.700 -0.126 0.000 2.605 140 S HA 0.273 4.735 4.470 -0.013 0.000 0.324 140 S C -2.402 172.152 174.600 -0.077 0.000 0.978 140 S CA -0.876 57.277 58.200 -0.079 0.000 0.864 140 S CB 0.405 63.575 63.200 -0.050 0.000 1.095 140 S HN 0.074 nan 8.310 nan 0.000 0.460 141 P HA -0.193 nan 4.420 nan 0.000 0.222 141 P C 1.197 178.485 177.300 -0.019 0.000 1.157 141 P CA 1.575 64.654 63.100 -0.034 0.000 0.905 141 P CB -0.009 31.682 31.700 -0.016 0.000 0.792 142 R N -1.187 119.303 120.500 -0.017 0.000 2.397 142 R HA -0.082 4.250 4.340 -0.013 0.000 0.213 142 R C 1.617 177.923 176.300 0.010 0.000 1.102 142 R CA 0.759 56.854 56.100 -0.009 0.000 1.040 142 R CB -0.331 29.962 30.300 -0.012 0.000 0.844 142 R HN 0.265 nan 8.270 nan 0.000 0.478 143 R N -0.150 120.362 120.500 0.020 0.000 2.543 143 R HA 0.110 4.442 4.340 -0.013 0.000 0.323 143 R C -0.077 176.359 176.300 0.227 0.000 1.002 143 R CA -0.136 56.023 56.100 0.098 0.000 1.106 143 R CB 0.685 31.035 30.300 0.084 0.000 1.280 143 R HN 0.222 nan 8.270 nan 0.000 0.549 144 Q N 0.603 120.484 119.800 0.135 0.000 2.471 144 Q HA 0.325 4.657 4.340 -0.013 0.000 0.223 144 Q C -0.159 175.944 176.000 0.172 0.000 1.045 144 Q CA -0.244 55.687 55.803 0.212 0.000 0.956 144 Q CB 1.462 30.250 28.738 0.083 0.000 1.249 144 Q HN -0.001 nan 8.270 nan 0.000 0.549 145 V N -3.228 116.774 119.914 0.147 0.000 3.012 145 V HA 0.882 4.994 4.120 -0.013 0.000 0.307 145 V C -1.228 174.817 176.094 -0.082 0.000 1.166 145 V CA -1.158 61.151 62.300 0.014 0.000 0.974 145 V CB 1.590 33.430 31.823 0.027 0.000 1.040 145 V HN 0.832 nan 8.190 nan 0.000 0.428 146 A N 2.714 125.429 122.820 -0.175 0.000 2.301 146 A HA 0.835 5.148 4.320 -0.013 0.000 0.312 146 A C -0.435 177.156 177.584 0.012 0.000 1.182 146 A CA -0.705 51.212 52.037 -0.199 0.000 0.826 146 A CB 1.553 20.258 19.000 -0.492 0.000 1.134 146 A HN 1.449 nan 8.150 nan 0.000 0.501 147 V N 4.131 124.120 119.914 0.125 0.000 2.294 147 V HA 0.234 4.347 4.120 -0.013 0.000 0.272 147 V C -0.398 175.894 176.094 0.331 0.000 1.027 147 V CA -0.037 62.386 62.300 0.204 0.000 0.823 147 V CB 0.592 32.553 31.823 0.230 0.000 1.030 147 V HN 0.692 nan 8.190 nan 0.000 0.457 148 L N 4.873 126.212 121.223 0.194 0.000 2.353 148 L HA 0.414 4.746 4.340 -0.013 0.000 0.269 148 L C 0.594 177.503 176.870 0.064 0.000 1.085 148 L CA -0.539 54.412 54.840 0.184 0.000 0.938 148 L CB 0.362 42.517 42.059 0.160 0.000 1.312 148 L HN 0.511 nan 8.230 nan 0.000 0.429 149 N N 3.974 122.717 118.700 0.072 0.000 2.394 149 N HA 0.026 4.759 4.740 -0.013 0.000 0.282 149 N C -0.493 174.942 175.510 -0.125 0.000 1.351 149 N CA 0.390 53.434 53.050 -0.011 0.000 0.936 149 N CB 0.255 38.732 38.487 -0.017 0.000 1.274 149 N HN 0.445 nan 8.380 nan 0.000 0.489 150 L N 4.892 126.001 121.223 -0.190 0.000 2.395 150 L HA 0.469 4.801 4.340 -0.013 0.000 0.269 150 L C -1.702 174.959 176.870 -0.348 0.000 1.133 150 L CA -1.735 52.846 54.840 -0.431 0.000 0.812 150 L CB 0.863 42.796 42.059 -0.210 0.000 1.125 150 L HN 0.462 nan 8.230 nan 0.000 0.452 151 P HA 0.287 nan 4.420 nan 0.000 0.285 151 P C -1.153 176.101 177.300 -0.076 0.000 1.269 151 P CA -0.967 61.970 63.100 -0.273 0.000 0.844 151 P CB 0.809 32.290 31.700 -0.366 0.000 1.094 152 R N 0.989 121.480 120.500 -0.015 0.000 2.537 152 R HA 0.096 4.428 4.340 -0.013 0.000 0.281 152 R C 0.761 177.103 176.300 0.070 0.000 0.988 152 R CA 1.064 57.186 56.100 0.037 0.000 1.077 152 R CB -0.635 29.684 30.300 0.031 0.000 0.932 152 R HN 0.772 nan 8.270 nan 0.000 0.409 153 S N 0.896 116.649 115.700 0.089 0.000 3.641 153 S HA -0.233 4.230 4.470 -0.013 0.000 0.346 153 S C 0.100 174.784 174.600 0.139 0.000 1.074 153 S CA 0.718 58.974 58.200 0.093 0.000 1.026 153 S CB -1.760 61.479 63.200 0.065 0.000 0.908 153 S HN 0.539 nan 8.310 nan 0.000 0.479 154 F N 2.043 121.975 119.950 -0.030 0.000 2.426 154 F HA 0.590 5.110 4.527 -0.011 0.000 0.309 154 F C 0.604 176.402 175.800 -0.003 0.000 1.246 154 F CA -0.257 57.716 58.000 -0.045 0.000 1.229 154 F CB 0.739 39.665 39.000 -0.124 0.000 1.255 154 F HN 0.363 nan 8.300 nan 0.000 0.558 155 D N 3.375 123.245 120.400 -0.882 0.000 2.476 155 D HA 0.083 4.715 4.640 -0.013 0.000 0.251 155 D C 0.842 176.566 176.300 -0.960 0.000 1.291 155 D CA -0.498 53.087 54.000 -0.691 0.000 0.939 155 D CB 0.397 40.899 40.800 -0.497 0.000 1.221 155 D HN 0.655 nan 8.370 nan 0.000 0.567 156 W N 3.320 124.348 121.300 -0.454 0.000 2.342 156 W HA -0.167 4.485 4.660 -0.013 0.000 0.297 156 W C 0.680 177.079 176.519 -0.199 0.000 1.213 156 W CA 0.430 57.620 57.345 -0.258 0.000 1.251 156 W CB -1.150 28.284 29.460 -0.042 0.000 1.136 156 W HN 0.157 nan 8.180 nan 0.000 0.526 157 V N 2.965 122.334 119.914 -0.908 0.000 2.660 157 V HA -0.365 3.747 4.120 -0.013 0.000 0.257 157 V C 2.934 178.853 176.094 -0.292 0.000 1.088 157 V CA 2.660 64.523 62.300 -0.729 0.000 1.106 157 V CB -1.486 29.799 31.823 -0.897 0.000 0.686 157 V HN 0.432 nan 8.190 nan 0.000 0.481 158 S N -0.238 115.275 115.700 -0.312 0.000 2.507 158 S HA -0.056 4.407 4.470 -0.013 0.000 0.235 158 S C 1.758 176.391 174.600 0.055 0.000 0.988 158 S CA 1.129 59.247 58.200 -0.137 0.000 0.944 158 S CB -0.517 62.578 63.200 -0.176 0.000 0.762 158 S HN 0.596 nan 8.310 nan 0.000 0.526 159 L N 0.347 121.643 121.223 0.122 0.000 2.240 159 L HA 0.236 4.568 4.340 -0.013 0.000 0.211 159 L C 1.057 178.004 176.870 0.128 0.000 1.106 159 L CA 0.263 55.230 54.840 0.211 0.000 0.793 159 L CB -0.465 41.762 42.059 0.280 0.000 0.927 159 L HN 0.287 nan 8.230 nan 0.000 0.446 160 L N 0.581 121.860 121.223 0.094 0.000 2.473 160 L HA 0.092 4.425 4.340 -0.013 0.000 0.268 160 L C 0.314 177.207 176.870 0.038 0.000 1.215 160 L CA -0.513 54.369 54.840 0.070 0.000 0.823 160 L CB 0.560 42.659 42.059 0.067 0.000 1.099 160 L HN -0.104 nan 8.230 nan 0.000 0.483 161 V N -0.199 119.731 119.914 0.026 0.000 2.655 161 V HA 0.069 4.181 4.120 -0.013 0.000 0.300 161 V C -1.664 174.436 176.094 0.009 0.000 1.044 161 V CA -1.113 61.194 62.300 0.011 0.000 1.095 161 V CB 0.272 32.095 31.823 0.001 0.000 0.952 161 V HN 0.622 nan 8.190 nan 0.000 0.485 162 P HA -0.236 nan 4.420 nan 0.000 0.219 162 P C 1.510 178.811 177.300 0.002 0.000 1.161 162 P CA 2.315 65.416 63.100 0.003 0.000 0.909 162 P CB 0.117 31.820 31.700 0.005 0.000 0.793 163 E N -0.890 119.312 120.200 0.004 0.000 2.097 163 E HA -0.160 4.182 4.350 -0.013 0.000 0.196 163 E C 2.038 178.641 176.600 0.006 0.000 1.000 163 E CA 1.829 58.232 56.400 0.004 0.000 0.804 163 E CB -0.886 28.816 29.700 0.004 0.000 0.740 163 E HN 0.254 nan 8.360 nan 0.000 0.454 164 S N 0.456 116.160 115.700 0.007 0.000 2.414 164 S HA -0.089 4.374 4.470 -0.013 0.000 0.227 164 S C 1.788 176.389 174.600 0.002 0.000 1.022 164 S CA 0.564 58.771 58.200 0.011 0.000 0.958 164 S CB -0.063 63.151 63.200 0.023 0.000 0.797 164 S HN 0.264 nan 8.310 nan 0.000 0.493 165 Q N 0.829 120.624 119.800 -0.008 0.000 2.224 165 Q HA -0.086 4.246 4.340 -0.013 0.000 0.203 165 Q C 1.857 177.847 176.000 -0.017 0.000 0.970 165 Q CA 0.860 56.646 55.803 -0.028 0.000 0.865 165 Q CB -0.086 28.630 28.738 -0.035 0.000 0.922 165 Q HN 0.628 nan 8.270 nan 0.000 0.445 166 E N 0.004 120.202 120.200 -0.003 0.000 2.033 166 E HA -0.123 4.219 4.350 -0.013 0.000 0.189 166 E C 2.187 178.798 176.600 0.019 0.000 0.979 166 E CA 0.901 57.304 56.400 0.005 0.000 0.802 166 E CB 0.105 29.809 29.700 0.007 0.000 0.763 166 E HN 0.079 nan 8.360 nan 0.000 0.449 167 V N 2.136 122.062 119.914 0.020 0.000 2.252 167 V HA -0.355 3.757 4.120 -0.013 0.000 0.255 167 V C 2.336 178.465 176.094 0.059 0.000 1.071 167 V CA 1.936 64.255 62.300 0.030 0.000 1.050 167 V CB -0.566 31.264 31.823 0.011 0.000 0.654 167 V HN 0.301 nan 8.190 nan 0.000 0.448 168 I N -0.613 119.983 120.570 0.042 0.000 2.113 168 I HA -0.204 3.958 4.170 -0.013 0.000 0.238 168 I C 2.675 178.855 176.117 0.105 0.000 1.070 168 I CA 1.700 63.046 61.300 0.078 0.000 1.332 168 I CB -0.527 37.477 38.000 0.007 0.000 1.044 168 I HN 0.320 nan 8.210 nan 0.000 0.402 169 E N 0.764 120.984 120.200 0.034 0.000 2.338 169 E HA -0.228 4.115 4.350 -0.013 0.000 0.197 169 E C 1.678 178.294 176.600 0.026 0.000 1.007 169 E CA 0.844 57.252 56.400 0.013 0.000 0.849 169 E CB 0.024 29.716 29.700 -0.014 0.000 0.774 169 E HN 0.498 nan 8.360 nan 0.000 0.506 170 E N -0.234 119.997 120.200 0.053 0.000 1.997 170 E HA -0.217 4.125 4.350 -0.013 0.000 0.201 170 E C 1.829 178.487 176.600 0.096 0.000 1.011 170 E CA 1.333 57.772 56.400 0.064 0.000 0.847 170 E CB -0.548 29.198 29.700 0.076 0.000 0.787 170 E HN 0.124 nan 8.360 nan 0.000 0.472 171 F N 1.308 121.248 119.950 -0.016 0.000 2.064 171 F HA -0.391 4.128 4.527 -0.013 0.000 0.292 171 F C 2.408 178.198 175.800 -0.016 0.000 1.107 171 F CA 2.748 60.739 58.000 -0.015 0.000 1.243 171 F CB -0.700 38.285 39.000 -0.024 0.000 0.949 171 F HN 0.033 nan 8.300 nan 0.000 0.506 172 R N -0.058 120.356 120.500 -0.143 0.000 2.103 172 R HA -0.164 4.168 4.340 -0.013 0.000 0.242 172 R C 2.482 178.669 176.300 -0.188 0.000 1.142 172 R CA 1.577 57.534 56.100 -0.237 0.000 0.960 172 R CB -0.984 29.263 30.300 -0.089 0.000 0.858 172 R HN 0.491 nan 8.270 nan 0.000 0.439 173 A N 0.261 123.019 122.820 -0.103 0.000 1.908 173 A HA -0.120 4.193 4.320 -0.013 0.000 0.218 173 A C 2.393 179.920 177.584 -0.095 0.000 1.181 173 A CA 1.852 53.843 52.037 -0.077 0.000 0.627 173 A CB -1.288 17.689 19.000 -0.039 0.000 0.818 173 A HN 0.493 nan 8.150 nan 0.000 0.445 174 G N -0.456 108.276 108.800 -0.113 0.000 2.432 174 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.219 174 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.219 174 G C 1.532 176.331 174.900 -0.168 0.000 1.135 174 G CA 1.007 46.040 45.100 -0.112 0.000 0.767 174 G HN 0.440 nan 8.290 nan 0.000 0.550 175 L N -0.615 120.438 121.223 -0.282 0.000 2.044 175 L HA 0.052 4.384 4.340 -0.013 0.000 0.205 175 L C 2.915 179.696 176.870 -0.149 0.000 1.075 175 L CA 0.924 55.609 54.840 -0.259 0.000 0.747 175 L CB -0.439 41.398 42.059 -0.369 0.000 0.903 175 L HN 0.146 nan 8.230 nan 0.000 0.435 176 R N 1.529 121.949 120.500 -0.134 0.000 2.139 176 R HA -0.190 4.143 4.340 -0.013 0.000 0.243 176 R C 1.767 178.028 176.300 -0.065 0.000 1.145 176 R CA 1.394 57.443 56.100 -0.085 0.000 0.976 176 R CB -0.104 30.153 30.300 -0.072 0.000 0.866 176 R HN 0.364 nan 8.270 nan 0.000 0.449 177 K N -0.540 119.820 120.400 -0.066 0.000 2.743 177 K HA -0.055 4.257 4.320 -0.013 0.000 0.219 177 K C -0.296 176.279 176.600 -0.042 0.000 1.003 177 K CA 0.936 57.195 56.287 -0.046 0.000 1.156 177 K CB 0.281 32.757 32.500 -0.040 0.000 0.932 177 K HN 0.097 nan 8.250 nan 0.000 0.490 178 D N -0.266 120.106 120.400 -0.046 0.000 2.682 178 D HA 0.056 4.688 4.640 -0.013 0.000 0.291 178 D C -0.103 176.177 176.300 -0.033 0.000 1.585 178 D CA 0.356 54.335 54.000 -0.036 0.000 0.845 178 D CB 0.927 41.704 40.800 -0.038 0.000 1.323 178 D HN 0.431 nan 8.370 nan 0.000 0.438 179 G N 1.840 110.619 108.800 -0.035 0.000 2.246 179 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.273 179 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.273 179 G C -0.016 174.865 174.900 -0.032 0.000 1.055 179 G CA 0.254 45.336 45.100 -0.029 0.000 0.851 179 G HN 0.316 nan 8.290 nan 0.000 0.500 180 L N -0.411 120.784 121.223 -0.047 0.000 2.438 180 L HA 0.737 5.069 4.340 -0.013 0.000 0.270 180 L C 0.626 177.455 176.870 -0.068 0.000 0.972 180 L CA -0.478 54.332 54.840 -0.051 0.000 0.831 180 L CB 2.189 44.211 42.059 -0.063 0.000 1.273 180 L HN 0.294 nan 8.230 nan 0.000 0.405 181 G N 1.836 110.610 108.800 -0.043 0.000 2.511 181 G HA2 0.644 4.596 3.960 -0.013 0.000 0.318 181 G HA3 0.644 4.596 3.960 -0.013 0.000 0.318 181 G C -1.350 173.544 174.900 -0.009 0.000 1.210 181 G CA -0.353 44.723 45.100 -0.040 0.000 0.969 181 G HN 0.352 nan 8.290 nan 0.000 0.484 182 L N 1.326 122.551 121.223 0.003 0.000 2.783 182 L HA 0.403 4.735 4.340 -0.013 0.000 0.265 182 L C -2.158 174.756 176.870 0.072 0.000 1.398 182 L CA -1.644 53.240 54.840 0.073 0.000 0.802 182 L CB 0.734 42.867 42.059 0.123 0.000 1.126 182 L HN 0.210 nan 8.230 nan 0.000 0.529 183 P HA 0.160 nan 4.420 nan 0.000 0.263 183 P C -0.593 176.753 177.300 0.077 0.000 1.175 183 P CA 0.416 63.539 63.100 0.040 0.000 0.761 183 P CB 0.334 32.062 31.700 0.047 0.000 0.794 184 T N -0.735 113.808 114.554 -0.018 0.000 2.823 184 T HA 0.524 4.866 4.350 -0.013 0.000 0.279 184 T C 0.339 175.029 174.700 -0.017 0.000 0.998 184 T CA -0.612 61.477 62.100 -0.018 0.000 0.994 184 T CB 1.948 70.570 68.868 -0.409 0.000 0.960 184 T HN 0.242 nan 8.240 nan 0.000 0.448 185 S N 1.246 117.050 115.700 0.174 0.000 3.976 185 S HA 0.773 5.235 4.470 -0.013 0.000 0.189 185 S C 0.038 174.797 174.600 0.264 0.000 0.917 185 S CA -0.075 58.224 58.200 0.165 0.000 1.552 185 S CB 0.698 64.017 63.200 0.198 0.000 0.676 185 S HN 1.103 nan 8.310 nan 0.000 0.738 186 T N 1.665 116.418 114.554 0.333 0.000 3.003 186 T HA 0.498 4.840 4.350 -0.013 0.000 0.354 186 T C -3.140 171.704 174.700 0.241 0.000 1.651 186 T CA -1.099 61.217 62.100 0.361 0.000 1.103 186 T CB 1.357 70.433 68.868 0.347 0.000 1.450 186 T HN 0.330 nan 8.240 nan 0.000 0.484 187 P HA 0.387 nan 4.420 nan 0.000 0.274 187 P C -0.106 177.162 177.300 -0.053 0.000 1.246 187 P CA -0.081 62.985 63.100 -0.056 0.000 0.795 187 P CB 0.669 32.102 31.700 -0.444 0.000 1.006 188 D N -0.556 119.772 120.400 -0.119 0.000 2.224 188 D HA 0.049 4.681 4.640 -0.013 0.000 0.205 188 D C 0.662 176.921 176.300 -0.068 0.000 0.965 188 D CA 1.168 55.140 54.000 -0.047 0.000 0.852 188 D CB -0.012 40.802 40.800 0.023 0.000 0.947 188 D HN 0.212 nan 8.370 nan 0.000 0.494 189 L N -1.308 119.794 121.223 -0.201 0.000 2.479 189 L HA 0.669 5.001 4.340 -0.013 0.000 0.255 189 L C -2.016 174.710 176.870 -0.239 0.000 1.026 189 L CA -0.903 53.837 54.840 -0.166 0.000 0.842 189 L CB 2.043 44.026 42.059 -0.128 0.000 1.444 189 L HN -0.150 nan 8.230 nan 0.000 0.409 190 A N 2.297 125.028 122.820 -0.149 0.000 2.456 190 A HA 0.643 4.956 4.320 -0.013 0.000 0.288 190 A C -1.707 175.831 177.584 -0.077 0.000 1.042 190 A CA -0.401 51.548 52.037 -0.146 0.000 0.738 190 A CB 1.595 20.566 19.000 -0.049 0.000 1.266 190 A HN 0.361 nan 8.150 nan 0.000 0.407 191 V N 3.770 123.620 119.914 -0.106 0.000 2.385 191 V HA 0.483 4.595 4.120 -0.013 0.000 0.269 191 V C 0.563 176.656 176.094 -0.000 0.000 1.043 191 V CA -0.119 62.171 62.300 -0.016 0.000 0.906 191 V CB 0.950 32.794 31.823 0.035 0.000 0.995 191 V HN 1.092 nan 8.190 nan 0.000 0.467 192 V N 4.200 124.115 119.914 0.002 0.000 3.093 192 V HA 0.697 4.809 4.120 -0.013 0.000 0.320 192 V C -0.080 175.997 176.094 -0.028 0.000 1.093 192 V CA -0.776 61.517 62.300 -0.011 0.000 1.016 192 V CB 2.028 33.842 31.823 -0.014 0.000 1.096 192 V HN 0.393 nan 8.190 nan 0.000 0.452 193 V N 3.250 123.145 119.914 -0.032 0.000 2.488 193 V HA 0.215 4.327 4.120 -0.013 0.000 0.277 193 V C 0.414 176.447 176.094 -0.102 0.000 1.046 193 V CA -0.387 61.888 62.300 -0.040 0.000 0.986 193 V CB 0.917 32.725 31.823 -0.025 0.000 0.989 193 V HN 0.792 nan 8.190 nan 0.000 0.475 194 L N 9.875 131.018 121.223 -0.134 0.000 2.628 194 L HA 0.161 4.494 4.340 -0.013 0.000 0.274 194 L C -2.062 174.684 176.870 -0.207 0.000 1.209 194 L CA -0.825 53.874 54.840 -0.235 0.000 0.930 194 L CB -0.051 41.870 42.059 -0.229 0.000 1.183 194 L HN 0.456 nan 8.230 nan 0.000 0.492 195 P HA 0.047 nan 4.420 nan 0.000 0.269 195 P C 0.440 177.565 177.300 -0.292 0.000 1.209 195 P CA -0.179 62.716 63.100 -0.343 0.000 0.776 195 P CB 0.473 31.818 31.700 -0.592 0.000 0.876 196 E N 1.933 122.018 120.200 -0.191 0.000 2.048 196 E HA -0.281 4.061 4.350 -0.013 0.000 0.202 196 E C 1.125 177.690 176.600 -0.057 0.000 1.021 196 E CA 1.844 58.185 56.400 -0.099 0.000 0.825 196 E CB -0.387 29.272 29.700 -0.069 0.000 0.756 196 E HN 0.630 nan 8.360 nan 0.000 0.454 197 E N 0.162 120.304 120.200 -0.097 0.000 2.533 197 E HA -0.120 4.222 4.350 -0.013 0.000 0.203 197 E C 0.802 177.636 176.600 0.390 0.000 1.101 197 E CA 0.650 57.087 56.400 0.062 0.000 0.894 197 E CB -0.143 29.576 29.700 0.032 0.000 0.843 197 E HN 0.258 nan 8.360 nan 0.000 0.552 198 F N -0.199 119.774 119.950 0.038 0.000 2.682 198 F HA 0.274 4.794 4.527 -0.012 0.000 0.308 198 F C 1.611 177.465 175.800 0.090 0.000 1.093 198 F CA -0.585 57.476 58.000 0.102 0.000 1.244 198 F CB -0.244 38.785 39.000 0.049 0.000 1.052 198 F HN 0.004 nan 8.300 nan 0.000 0.573 199 Q N 0.297 120.215 119.800 0.198 0.000 2.364 199 Q HA -0.130 4.202 4.340 -0.013 0.000 0.209 199 Q C 1.899 177.977 176.000 0.131 0.000 0.977 199 Q CA 1.026 56.899 55.803 0.117 0.000 0.885 199 Q CB -0.150 28.618 28.738 0.050 0.000 0.941 199 Q HN 0.134 nan 8.270 nan 0.000 0.464 200 N N 0.153 118.944 118.700 0.152 0.000 2.280 200 N HA -0.030 4.702 4.740 -0.013 0.000 0.192 200 N C -0.894 174.695 175.510 0.130 0.000 1.109 200 N CA 0.152 53.272 53.050 0.116 0.000 0.855 200 N CB 0.498 39.038 38.487 0.089 0.000 0.974 200 N HN 0.141 nan 8.380 nan 0.000 0.482 201 D N 1.225 121.746 120.400 0.202 0.000 2.302 201 D HA 0.032 4.665 4.640 -0.013 0.000 0.248 201 D C 1.386 177.768 176.300 0.136 0.000 1.094 201 D CA -0.094 54.004 54.000 0.162 0.000 0.897 201 D CB 1.235 42.150 40.800 0.190 0.000 1.200 201 D HN 0.144 nan 8.370 nan 0.000 0.429 202 E N 2.381 122.601 120.200 0.032 0.000 1.998 202 E HA -0.217 4.125 4.350 -0.013 0.000 0.196 202 E C 2.062 178.640 176.600 -0.037 0.000 1.003 202 E CA 0.946 57.348 56.400 0.004 0.000 0.829 202 E CB -0.629 29.055 29.700 -0.026 0.000 0.777 202 E HN 0.628 nan 8.360 nan 0.000 0.460 203 M N -0.405 119.098 119.600 -0.162 0.000 2.177 203 M HA -0.209 4.263 4.480 -0.013 0.000 0.248 203 M C 1.703 177.861 176.300 -0.237 0.000 1.091 203 M CA 2.130 57.277 55.300 -0.256 0.000 1.065 203 M CB -1.236 31.074 32.600 -0.483 0.000 1.345 203 M HN 0.092 nan 8.290 nan 0.000 0.397 204 W N 0.838 122.125 121.300 -0.022 0.000 3.096 204 W HA 0.139 4.792 4.660 -0.011 0.000 0.241 204 W C 1.786 178.216 176.519 -0.147 0.000 1.316 204 W CA -0.122 57.146 57.345 -0.128 0.000 1.520 204 W CB -0.153 29.271 29.460 -0.061 0.000 1.128 204 W HN 0.258 nan 8.180 nan 0.000 0.707 205 R N -0.004 120.526 120.500 0.051 0.000 2.521 205 R HA 0.071 4.403 4.340 -0.013 0.000 0.289 205 R C -0.083 176.211 176.300 -0.009 0.000 0.936 205 R CA -0.027 56.084 56.100 0.019 0.000 1.089 205 R CB 0.410 30.732 30.300 0.036 0.000 1.348 205 R HN 0.213 nan 8.270 nan 0.000 0.536 206 E N 2.673 122.874 120.200 0.003 0.000 2.089 206 E HA 0.113 4.455 4.350 -0.013 0.000 0.284 206 E C -0.677 175.964 176.600 0.070 0.000 1.023 206 E CA -0.117 56.301 56.400 0.030 0.000 0.819 206 E CB 1.062 30.784 29.700 0.036 0.000 1.076 206 E HN 0.120 nan 8.360 nan 0.000 0.396 207 E N 2.981 123.198 120.200 0.029 0.000 2.415 207 E HA 0.114 4.456 4.350 -0.013 0.000 0.262 207 E C 0.431 177.068 176.600 0.061 0.000 1.038 207 E CA 0.039 56.453 56.400 0.023 0.000 0.921 207 E CB 0.713 30.399 29.700 -0.025 0.000 0.950 207 E HN 0.501 nan 8.360 nan 0.000 0.438 208 I N -1.732 118.877 120.570 0.064 0.000 2.577 208 I HA 0.481 4.643 4.170 -0.013 0.000 0.305 208 I C 0.659 176.781 176.117 0.008 0.000 0.986 208 I CA -0.748 60.570 61.300 0.030 0.000 1.189 208 I CB 1.825 39.814 38.000 -0.018 0.000 1.355 208 I HN 0.500 nan 8.210 nan 0.000 0.476 209 A N 3.969 126.799 122.820 0.016 0.000 2.067 209 A HA 0.557 4.869 4.320 -0.013 0.000 0.217 209 A C 1.090 178.703 177.584 0.048 0.000 1.156 209 A CA 0.938 52.996 52.037 0.035 0.000 0.683 209 A CB -0.630 18.388 19.000 0.030 0.000 0.808 209 A HN 1.261 nan 8.150 nan 0.000 0.455 210 G N -2.220 106.598 108.800 0.030 0.000 2.338 210 G HA2 0.414 4.367 3.960 -0.013 0.000 0.295 210 G HA3 0.414 4.367 3.960 -0.013 0.000 0.295 210 G C -1.111 173.805 174.900 0.028 0.000 1.461 210 G CA -0.942 44.195 45.100 0.062 0.000 0.817 210 G HN 0.224 nan 8.290 nan 0.000 0.556 211 L N 2.483 123.747 121.223 0.068 0.000 2.423 211 L HA 0.280 4.613 4.340 -0.013 0.000 0.249 211 L C 1.092 177.992 176.870 0.051 0.000 1.276 211 L CA -0.476 54.382 54.840 0.029 0.000 1.199 211 L CB -0.493 41.590 42.059 0.042 0.000 1.407 211 L HN 0.657 nan 8.230 nan 0.000 0.410 212 T N -3.378 111.187 114.554 0.019 0.000 2.828 212 T HA 0.219 4.561 4.350 -0.013 0.000 0.290 212 T C 1.445 176.141 174.700 -0.007 0.000 1.019 212 T CA -0.810 61.300 62.100 0.017 0.000 1.031 212 T CB 1.616 70.486 68.868 0.003 0.000 1.001 212 T HN 0.294 nan 8.240 nan 0.000 0.531 213 R N 1.133 121.634 120.500 0.001 0.000 2.112 213 R HA -0.096 4.236 4.340 -0.013 0.000 0.242 213 R C -0.679 175.597 176.300 -0.039 0.000 1.137 213 R CA 1.882 57.974 56.100 -0.012 0.000 0.944 213 R CB -1.941 28.358 30.300 -0.002 0.000 0.857 213 R HN 0.560 nan 8.270 nan 0.000 0.435 214 P HA -0.106 nan 4.420 nan 0.000 0.216 214 P C 0.901 178.144 177.300 -0.095 0.000 1.153 214 P CA 1.277 64.341 63.100 -0.061 0.000 0.858 214 P CB -0.115 31.555 31.700 -0.050 0.000 0.789 215 N N -0.956 117.686 118.700 -0.097 0.000 2.171 215 N HA -0.113 4.620 4.740 -0.013 0.000 0.184 215 N C 1.766 177.154 175.510 -0.203 0.000 1.021 215 N CA 1.035 53.995 53.050 -0.150 0.000 0.854 215 N CB -0.594 37.822 38.487 -0.117 0.000 0.994 215 N HN 0.249 nan 8.380 nan 0.000 0.426 216 Q N 0.655 120.370 119.800 -0.142 0.000 1.978 216 Q HA -0.201 4.131 4.340 -0.013 0.000 0.211 216 Q C 2.156 178.056 176.000 -0.167 0.000 1.013 216 Q CA 1.760 57.478 55.803 -0.142 0.000 0.869 216 Q CB -0.445 28.248 28.738 -0.075 0.000 0.953 216 Q HN 0.379 nan 8.270 nan 0.000 0.415 217 I N 0.377 120.872 120.570 -0.125 0.000 2.236 217 I HA -0.311 3.851 4.170 -0.013 0.000 0.249 217 I C 2.384 178.404 176.117 -0.162 0.000 1.102 217 I CA 0.777 62.008 61.300 -0.114 0.000 1.365 217 I CB -0.327 37.622 38.000 -0.084 0.000 1.051 217 I HN 0.253 nan 8.210 nan 0.000 0.420 218 L N 0.230 121.320 121.223 -0.222 0.000 2.013 218 L HA -0.242 4.090 4.340 -0.013 0.000 0.212 218 L C 2.197 178.837 176.870 -0.385 0.000 1.073 218 L CA 2.031 56.698 54.840 -0.287 0.000 0.753 218 L CB -0.453 41.403 42.059 -0.339 0.000 0.890 218 L HN 0.078 nan 8.230 nan 0.000 0.432 219 L N -0.492 120.425 121.223 -0.510 0.000 2.044 219 L HA -0.105 4.228 4.340 -0.013 0.000 0.205 219 L C 2.828 179.581 176.870 -0.196 0.000 1.075 219 L CA 1.945 56.445 54.840 -0.565 0.000 0.747 219 L CB -1.337 40.361 42.059 -0.602 0.000 0.903 219 L HN 0.581 nan 8.230 nan 0.000 0.435 220 S N -1.378 114.243 115.700 -0.131 0.000 2.474 220 S HA -0.033 4.429 4.470 -0.013 0.000 0.235 220 S C 1.814 176.486 174.600 0.120 0.000 0.997 220 S CA 0.819 59.009 58.200 -0.016 0.000 0.949 220 S CB -0.598 62.584 63.200 -0.030 0.000 0.766 220 S HN 0.377 nan 8.310 nan 0.000 0.517 221 G N 0.111 108.928 108.800 0.029 0.000 2.921 221 G HA2 0.477 4.429 3.960 -0.013 0.000 0.213 221 G HA3 0.477 4.429 3.960 -0.013 0.000 0.213 221 G C 1.414 176.271 174.900 -0.072 0.000 1.143 221 G CA 0.265 45.347 45.100 -0.031 0.000 0.764 221 G HN 0.632 nan 8.290 nan 0.000 0.542 222 A N 1.228 124.094 122.820 0.076 0.000 1.948 222 A HA -0.151 4.161 4.320 -0.013 0.000 0.220 222 A C 2.151 179.907 177.584 0.286 0.000 1.177 222 A CA 1.901 54.085 52.037 0.246 0.000 0.636 222 A CB -0.790 18.503 19.000 0.488 0.000 0.815 222 A HN 0.802 nan 8.150 nan 0.000 0.449 223 Y N -0.625 119.747 120.300 0.120 0.000 2.274 223 Y HA -0.150 4.392 4.550 -0.014 0.000 0.290 223 Y C 2.052 178.019 175.900 0.112 0.000 1.145 223 Y CA 1.490 59.628 58.100 0.064 0.000 1.203 223 Y CB -0.889 37.451 38.460 -0.201 0.000 0.984 223 Y HN 0.375 nan 8.280 nan 0.000 0.533 224 Q N 0.626 119.964 119.800 -0.770 0.000 2.170 224 Q HA -0.148 4.184 4.340 -0.013 0.000 0.203 224 Q C 2.154 178.112 176.000 -0.070 0.000 0.976 224 Q CA 1.754 57.243 55.803 -0.525 0.000 0.858 224 Q CB -0.116 28.309 28.738 -0.522 0.000 0.907 224 Q HN 0.639 nan 8.270 nan 0.000 0.433 225 R N -0.221 120.316 120.500 0.063 0.000 2.115 225 R HA -0.065 4.268 4.340 -0.013 0.000 0.226 225 R C 1.617 178.152 176.300 0.391 0.000 1.100 225 R CA 0.801 57.037 56.100 0.226 0.000 0.980 225 R CB -0.052 30.431 30.300 0.306 0.000 0.875 225 R HN 0.155 nan 8.270 nan 0.000 0.445 226 L N 0.934 122.358 121.223 0.335 0.000 2.567 226 L HA 0.060 4.393 4.340 -0.013 0.000 0.225 226 L C 0.485 177.480 176.870 0.208 0.000 1.119 226 L CA 0.385 55.395 54.840 0.283 0.000 0.871 226 L CB -0.113 42.072 42.059 0.210 0.000 1.036 226 L HN 0.039 nan 8.230 nan 0.000 0.459 227 Q N 0.418 120.351 119.800 0.222 0.000 2.315 227 Q HA 0.241 4.573 4.340 -0.013 0.000 0.289 227 Q C 1.296 177.382 176.000 0.143 0.000 1.044 227 Q CA 0.830 56.764 55.803 0.218 0.000 0.920 227 Q CB 0.243 29.122 28.738 0.236 0.000 1.214 227 Q HN 0.380 nan 8.270 nan 0.000 0.392 228 G N 2.436 111.304 108.800 0.112 0.000 2.184 228 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.264 228 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.264 228 G C 0.626 175.547 174.900 0.035 0.000 0.975 228 G CA 0.549 45.688 45.100 0.065 0.000 0.642 228 G HN 0.696 nan 8.290 nan 0.000 0.536 229 R N -0.783 119.734 120.500 0.029 0.000 2.476 229 R HA 0.395 4.727 4.340 -0.013 0.000 0.276 229 R C 0.332 176.597 176.300 -0.059 0.000 0.941 229 R CA 0.040 56.111 56.100 -0.048 0.000 1.088 229 R CB 1.120 31.341 30.300 -0.132 0.000 1.216 229 R HN 0.304 nan 8.270 nan 0.000 0.533 230 V N 2.490 122.403 119.914 -0.002 0.000 2.481 230 V HA 0.164 4.277 4.120 -0.013 0.000 0.286 230 V C 0.202 176.303 176.094 0.011 0.000 1.042 230 V CA -0.719 61.581 62.300 0.000 0.000 0.928 230 V CB 1.880 33.728 31.823 0.042 0.000 0.986 230 V HN 0.085 nan 8.190 nan 0.000 0.462 231 Q N 4.563 124.361 119.800 -0.004 0.000 2.259 231 Q HA 0.275 4.607 4.340 -0.013 0.000 0.249 231 Q C -1.669 174.343 176.000 0.020 0.000 0.914 231 Q CA -1.970 53.834 55.803 0.003 0.000 0.904 231 Q CB 1.446 30.177 28.738 -0.012 0.000 1.213 231 Q HN 0.369 nan 8.270 nan 0.000 0.428 232 P HA -0.188 nan 4.420 nan 0.000 0.218 232 P C 0.853 178.164 177.300 0.019 0.000 1.152 232 P CA 1.751 64.877 63.100 0.044 0.000 0.857 232 P CB 0.230 31.951 31.700 0.035 0.000 0.787 233 G N -1.244 107.559 108.800 0.004 0.000 3.042 233 G HA2 -0.069 3.883 3.960 -0.013 0.000 0.212 233 G HA3 -0.069 3.883 3.960 -0.013 0.000 0.212 233 G C 1.087 175.980 174.900 -0.011 0.000 1.166 233 G CA -0.014 45.081 45.100 -0.008 0.000 0.767 233 G HN 0.284 nan 8.290 nan 0.000 0.546 234 E N 0.032 120.228 120.200 -0.006 0.000 2.472 234 E HA 0.119 4.461 4.350 -0.013 0.000 0.196 234 E C 0.254 176.851 176.600 -0.006 0.000 1.033 234 E CA -0.323 56.071 56.400 -0.009 0.000 0.886 234 E CB 0.418 30.108 29.700 -0.018 0.000 0.944 234 E HN 0.271 nan 8.360 nan 0.000 0.492 235 I N 2.373 122.939 120.570 -0.007 0.000 2.483 235 I HA -0.049 4.114 4.170 -0.013 0.000 0.291 235 I C 1.095 177.191 176.117 -0.035 0.000 1.112 235 I CA 0.644 61.927 61.300 -0.029 0.000 1.350 235 I CB 0.174 38.138 38.000 -0.060 0.000 1.419 235 I HN -0.007 nan 8.210 nan 0.000 0.523 236 S N 5.773 121.466 115.700 -0.010 0.000 2.632 236 S HA 0.350 4.812 4.470 -0.013 0.000 0.237 236 S C -0.002 174.665 174.600 0.112 0.000 1.037 236 S CA -0.350 57.880 58.200 0.051 0.000 1.009 236 S CB 0.529 63.771 63.200 0.070 0.000 0.974 236 S HN 0.467 nan 8.310 nan 0.000 0.544 237 L N 1.233 122.431 121.223 -0.041 0.000 2.611 237 L HA 0.777 5.109 4.340 -0.013 0.000 0.260 237 L C -1.537 175.118 176.870 -0.358 0.000 0.924 237 L CA -0.470 54.241 54.840 -0.215 0.000 0.901 237 L CB 1.525 43.383 42.059 -0.334 0.000 1.369 237 L HN 0.194 nan 8.230 nan 0.000 0.415 238 A N 4.186 126.690 122.820 -0.527 0.000 2.330 238 A HA 0.913 5.225 4.320 -0.013 0.000 0.327 238 A C -1.361 175.658 177.584 -0.942 0.000 1.155 238 A CA -0.542 50.998 52.037 -0.828 0.000 0.803 238 A CB 1.676 19.897 19.000 -1.298 0.000 1.208 238 A HN 0.574 nan 8.150 nan 0.000 0.477 239 V N 0.848 120.220 119.914 -0.903 0.000 2.735 239 V HA 0.776 4.889 4.120 -0.013 0.000 0.310 239 V C 0.267 175.837 176.094 -0.874 0.000 1.061 239 V CA -0.399 61.329 62.300 -0.953 0.000 0.913 239 V CB 1.762 32.851 31.823 -1.224 0.000 1.005 239 V HN 1.282 nan 8.190 nan 0.000 0.428 240 A N 3.547 125.984 122.820 -0.640 0.000 2.318 240 A HA 0.905 5.217 4.320 -0.013 0.000 0.324 240 A C -1.235 176.063 177.584 -0.476 0.000 1.170 240 A CA -0.311 51.498 52.037 -0.379 0.000 0.810 240 A CB 0.653 19.661 19.000 0.013 0.000 1.198 240 A HN 0.566 nan 8.150 nan 0.000 0.484 241 F N 1.419 121.328 119.950 -0.068 0.000 2.436 241 F HA 0.554 5.074 4.527 -0.011 0.000 0.340 241 F C 0.542 176.441 175.800 0.165 0.000 1.113 241 F CA -0.206 57.788 58.000 -0.011 0.000 1.022 241 F CB 2.087 40.938 39.000 -0.248 0.000 1.128 241 F HN 0.438 nan 8.300 nan 0.000 0.466 242 K N 3.498 124.225 120.400 0.545 0.000 2.695 242 K HA 0.231 4.543 4.320 -0.013 0.000 0.255 242 K C 0.560 177.342 176.600 0.302 0.000 1.016 242 K CA -0.694 55.808 56.287 0.358 0.000 0.928 242 K CB 2.497 35.124 32.500 0.212 0.000 1.235 242 K HN 0.596 nan 8.250 nan 0.000 0.467 243 R N 1.150 121.755 120.500 0.174 0.000 2.080 243 R HA -0.090 4.242 4.340 -0.013 0.000 0.236 243 R C 0.858 177.060 176.300 -0.163 0.000 1.137 243 R CA 2.070 58.030 56.100 -0.233 0.000 0.943 243 R CB 0.158 30.338 30.300 -0.201 0.000 0.846 243 R HN 0.674 nan 8.270 nan 0.000 0.431 244 S N -1.142 114.529 115.700 -0.048 0.000 2.638 244 S HA 0.554 5.016 4.470 -0.013 0.000 0.302 244 S C -0.436 174.170 174.600 0.010 0.000 1.096 244 S CA -1.119 57.061 58.200 -0.033 0.000 0.953 244 S CB 2.017 65.197 63.200 -0.033 0.000 1.107 244 S HN 0.117 nan 8.310 nan 0.000 0.503 245 L N 0.987 122.214 121.223 0.007 0.000 2.322 245 L HA 0.741 5.073 4.340 -0.013 0.000 0.269 245 L C -0.152 176.723 176.870 0.009 0.000 1.012 245 L CA -1.065 53.783 54.840 0.013 0.000 0.815 245 L CB 1.583 43.639 42.059 -0.005 0.000 1.295 245 L HN 0.604 nan 8.230 nan 0.000 0.438 246 R N -0.086 120.422 120.500 0.013 0.000 2.651 246 R HA 0.194 4.526 4.340 -0.013 0.000 0.278 246 R C 0.593 176.902 176.300 0.016 0.000 1.010 246 R CA -0.414 55.695 56.100 0.016 0.000 0.896 246 R CB 1.869 32.185 30.300 0.026 0.000 1.211 246 R HN 0.762 nan 8.270 nan 0.000 0.456 247 S N 0.380 116.090 115.700 0.017 0.000 2.440 247 S HA -0.190 4.273 4.470 -0.013 0.000 0.240 247 S C 1.016 175.682 174.600 0.109 0.000 1.014 247 S CA 1.887 60.102 58.200 0.025 0.000 0.980 247 S CB -0.104 63.118 63.200 0.037 0.000 0.775 247 S HN 0.700 nan 8.310 nan 0.000 0.499 248 D N 0.821 121.289 120.400 0.113 0.000 2.305 248 D HA -0.078 4.554 4.640 -0.013 0.000 0.206 248 D C 1.557 177.976 176.300 0.200 0.000 0.974 248 D CA 0.225 54.327 54.000 0.170 0.000 0.871 248 D CB -0.402 40.448 40.800 0.084 0.000 0.947 248 D HN 0.456 nan 8.370 nan 0.000 0.516 249 R N 0.495 121.064 120.500 0.115 0.000 2.391 249 R HA 0.278 4.610 4.340 -0.013 0.000 0.249 249 R C 1.453 177.796 176.300 0.072 0.000 0.957 249 R CA -0.145 56.014 56.100 0.099 0.000 1.093 249 R CB 0.236 30.580 30.300 0.072 0.000 1.156 249 R HN 0.255 nan 8.270 nan 0.000 0.526 250 L N -0.876 120.341 121.223 -0.010 0.000 2.567 250 L HA 0.083 4.415 4.340 -0.013 0.000 0.225 250 L C 0.939 177.682 176.870 -0.213 0.000 1.119 250 L CA 0.567 55.294 54.840 -0.189 0.000 0.871 250 L CB -0.023 41.663 42.059 -0.621 0.000 1.036 250 L HN 0.183 nan 8.230 nan 0.000 0.459 251 Y N -0.803 119.544 120.300 0.079 0.000 2.509 251 Y HA 0.008 4.550 4.550 -0.013 0.000 0.270 251 Y C 2.691 178.651 175.900 0.101 0.000 1.103 251 Y CA 0.251 58.398 58.100 0.079 0.000 1.278 251 Y CB 0.158 38.640 38.460 0.036 0.000 1.087 251 Y HN 0.101 nan 8.280 nan 0.000 0.542 252 Q N 1.156 121.072 119.800 0.193 0.000 1.993 252 Q HA -0.140 4.193 4.340 -0.013 0.000 0.202 252 Q C -0.848 175.226 176.000 0.124 0.000 0.984 252 Q CA 1.806 57.710 55.803 0.169 0.000 0.837 252 Q CB -1.280 27.543 28.738 0.141 0.000 0.902 252 Q HN 0.271 nan 8.270 nan 0.000 0.423 253 P HA -0.139 nan 4.420 nan 0.000 0.216 253 P C 1.570 178.621 177.300 -0.414 0.000 1.150 253 P CA 0.889 63.898 63.100 -0.152 0.000 0.837 253 P CB -0.257 31.375 31.700 -0.114 0.000 0.786 254 L N -1.729 119.409 121.223 -0.142 0.000 2.056 254 L HA -0.137 4.195 4.340 -0.013 0.000 0.207 254 L C 2.416 179.251 176.870 -0.059 0.000 1.078 254 L CA 1.713 56.489 54.840 -0.106 0.000 0.749 254 L CB -1.476 40.624 42.059 0.068 0.000 0.901 254 L HN -0.102 nan 8.230 nan 0.000 0.433 255 Y N 0.348 120.632 120.300 -0.027 0.000 2.109 255 Y HA -0.229 4.313 4.550 -0.013 0.000 0.285 255 Y C 2.647 178.530 175.900 -0.027 0.000 1.131 255 Y CA 2.055 60.163 58.100 0.012 0.000 1.121 255 Y CB -0.330 38.172 38.460 0.070 0.000 0.987 255 Y HN 0.332 nan 8.280 nan 0.000 0.495 256 E N 0.645 120.867 120.200 0.038 0.000 2.065 256 E HA -0.291 4.051 4.350 -0.013 0.000 0.201 256 E C 2.273 178.758 176.600 -0.192 0.000 1.016 256 E CA 1.856 58.253 56.400 -0.006 0.000 0.818 256 E CB -0.775 29.037 29.700 0.186 0.000 0.749 256 E HN 0.559 nan 8.360 nan 0.000 0.453 257 A N 0.993 123.542 122.820 -0.452 0.000 1.894 257 A HA -0.368 3.944 4.320 -0.013 0.000 0.220 257 A C 2.111 179.540 177.584 -0.258 0.000 1.237 257 A CA 2.332 54.062 52.037 -0.513 0.000 0.660 257 A CB -1.140 17.359 19.000 -0.836 0.000 0.835 257 A HN 0.405 nan 8.150 nan 0.000 0.461 258 N N -0.261 118.278 118.700 -0.268 0.000 2.069 258 N HA -0.141 4.591 4.740 -0.013 0.000 0.191 258 N C 1.816 177.202 175.510 -0.207 0.000 1.031 258 N CA 1.875 54.800 53.050 -0.208 0.000 0.852 258 N CB -0.419 37.937 38.487 -0.219 0.000 1.018 258 N HN 0.337 nan 8.380 nan 0.000 0.423 259 V N 2.084 121.821 119.914 -0.295 0.000 2.295 259 V HA -0.236 3.877 4.120 -0.013 0.000 0.246 259 V C 2.448 178.544 176.094 0.003 0.000 1.049 259 V CA 1.485 63.698 62.300 -0.145 0.000 1.024 259 V CB -0.491 31.266 31.823 -0.109 0.000 0.648 259 V HN 0.273 nan 8.190 nan 0.000 0.447 260 M N -0.695 118.857 119.600 -0.080 0.000 2.080 260 M HA -0.279 4.193 4.480 -0.013 0.000 0.260 260 M C 2.420 178.623 176.300 -0.162 0.000 1.068 260 M CA 2.036 57.167 55.300 -0.282 0.000 1.109 260 M CB -0.536 31.694 32.600 -0.618 0.000 1.342 260 M HN 0.301 nan 8.290 nan 0.000 0.405 261 Q N 0.455 120.190 119.800 -0.108 0.000 2.061 261 Q HA -0.176 4.156 4.340 -0.013 0.000 0.204 261 Q C 2.086 178.051 176.000 -0.058 0.000 0.984 261 Q CA 1.611 57.394 55.803 -0.034 0.000 0.846 261 Q CB -0.342 28.420 28.738 0.039 0.000 0.902 261 Q HN 0.507 nan 8.270 nan 0.000 0.421 262 L N -0.012 121.137 121.223 -0.123 0.000 2.079 262 L HA -0.227 4.105 4.340 -0.013 0.000 0.210 262 L C 1.781 178.426 176.870 -0.375 0.000 1.081 262 L CA 1.248 55.880 54.840 -0.347 0.000 0.752 262 L CB -0.039 41.781 42.059 -0.398 0.000 0.896 262 L HN 0.261 nan 8.230 nan 0.000 0.433 263 L N -1.176 119.950 121.223 -0.163 0.000 2.071 263 L HA -0.150 4.183 4.340 -0.013 0.000 0.201 263 L C 2.457 179.302 176.870 -0.042 0.000 1.076 263 L CA 0.846 55.627 54.840 -0.098 0.000 0.755 263 L CB -0.607 41.539 42.059 0.145 0.000 0.915 263 L HN 0.236 nan 8.230 nan 0.000 0.445 264 L N -0.108 121.130 121.223 0.025 0.000 1.943 264 L HA -0.243 4.089 4.340 -0.013 0.000 0.215 264 L C 2.685 179.546 176.870 -0.015 0.000 1.074 264 L CA 1.718 56.564 54.840 0.011 0.000 0.759 264 L CB -0.745 41.289 42.059 -0.041 0.000 0.888 264 L HN 0.316 nan 8.230 nan 0.000 0.433 265 E N 0.026 120.219 120.200 -0.012 0.000 2.047 265 E HA -0.149 4.194 4.350 -0.013 0.000 0.191 265 E C 2.159 178.771 176.600 0.021 0.000 0.987 265 E CA 1.109 57.524 56.400 0.025 0.000 0.799 265 E CB -0.400 29.352 29.700 0.086 0.000 0.752 265 E HN 0.592 nan 8.360 nan 0.000 0.449 266 G N 1.941 110.716 108.800 -0.041 0.000 2.484 266 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.215 266 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.215 266 G C 1.610 176.447 174.900 -0.105 0.000 1.219 266 G CA 0.606 45.654 45.100 -0.088 0.000 0.791 266 G HN 0.026 nan 8.290 nan 0.000 0.550 267 K N -0.340 119.936 120.400 -0.206 0.000 2.354 267 K HA 0.321 4.633 4.320 -0.013 0.000 0.194 267 K C 1.246 177.792 176.600 -0.091 0.000 1.038 267 K CA 0.068 56.238 56.287 -0.194 0.000 1.052 267 K CB 0.875 33.151 32.500 -0.373 0.000 0.861 267 K HN 0.330 nan 8.250 nan 0.000 0.535 268 L N 0.162 121.352 121.223 -0.056 0.000 3.168 268 L HA 0.282 4.614 4.340 -0.013 0.000 0.277 268 L C 0.625 177.491 176.870 -0.006 0.000 1.245 268 L CA -0.344 54.484 54.840 -0.020 0.000 1.035 268 L CB 0.624 42.683 42.059 -0.001 0.000 1.399 268 L HN 0.107 nan 8.230 nan 0.000 0.580 269 G N 1.456 110.255 108.800 -0.003 0.000 2.467 269 G HA2 -0.288 3.664 3.960 -0.013 0.000 0.302 269 G HA3 -0.288 3.664 3.960 -0.013 0.000 0.302 269 G C 0.534 175.437 174.900 0.005 0.000 0.930 269 G CA 0.576 45.681 45.100 0.008 0.000 1.008 269 G HN 0.559 nan 8.290 nan 0.000 0.512 270 A N -0.053 122.768 122.820 0.002 0.000 2.304 270 A HA 0.770 5.082 4.320 -0.013 0.000 0.271 270 A C -0.992 176.585 177.584 -0.011 0.000 1.091 270 A CA -1.105 50.929 52.037 -0.006 0.000 0.812 270 A CB 0.567 19.561 19.000 -0.009 0.000 1.056 270 A HN 0.276 nan 8.150 nan 0.000 0.489 271 P HA 0.045 nan 4.420 nan 0.000 0.270 271 P C -0.251 177.008 177.300 -0.069 0.000 1.227 271 P CA -0.364 62.711 63.100 -0.041 0.000 0.788 271 P CB 0.331 32.004 31.700 -0.045 0.000 0.926 272 K N 0.932 121.252 120.400 -0.134 0.000 2.543 272 K HA -0.034 4.278 4.320 -0.013 0.000 0.279 272 K C -0.884 175.613 176.600 -0.171 0.000 1.001 272 K CA 0.167 56.280 56.287 -0.290 0.000 1.088 272 K CB -0.061 32.116 32.500 -0.538 0.000 0.863 272 K HN 0.113 nan 8.250 nan 0.000 0.488 273 V N 5.653 125.494 119.914 -0.121 0.000 2.408 273 V HA 0.060 4.172 4.120 -0.013 0.000 0.267 273 V C -0.039 176.041 176.094 -0.024 0.000 1.047 273 V CA -0.327 61.937 62.300 -0.060 0.000 0.937 273 V CB 1.106 32.898 31.823 -0.053 0.000 0.999 273 V HN 0.749 nan 8.190 nan 0.000 0.472 274 E N 5.531 125.723 120.200 -0.014 0.000 2.105 274 E HA 0.315 4.657 4.350 -0.013 0.000 0.285 274 E C -0.879 175.694 176.600 -0.044 0.000 1.055 274 E CA 0.033 56.437 56.400 0.008 0.000 0.843 274 E CB 1.536 31.291 29.700 0.092 0.000 1.067 274 E HN 0.591 nan 8.360 nan 0.000 0.398 275 F N 2.847 122.691 119.950 -0.177 0.000 2.536 275 F HA 0.200 4.720 4.527 -0.012 0.000 0.322 275 F C -0.119 175.533 175.800 -0.247 0.000 1.144 275 F CA -0.620 57.239 58.000 -0.235 0.000 0.924 275 F CB 1.365 40.236 39.000 -0.215 0.000 1.181 275 F HN 0.352 nan 8.300 nan 0.000 0.438 276 E N 3.846 124.066 120.200 0.033 0.000 2.393 276 E HA 0.795 5.137 4.350 -0.013 0.000 0.265 276 E C -1.831 174.728 176.600 -0.068 0.000 0.941 276 E CA -1.165 55.213 56.400 -0.037 0.000 0.801 276 E CB 2.840 32.490 29.700 -0.082 0.000 1.313 276 E HN 0.288 nan 8.360 nan 0.000 0.435 277 V N 0.467 120.344 119.914 -0.062 0.000 2.709 277 V HA 0.346 4.458 4.120 -0.013 0.000 0.308 277 V C -0.946 175.289 176.094 0.235 0.000 1.062 277 V CA -0.747 61.517 62.300 -0.059 0.000 0.901 277 V CB 1.660 33.308 31.823 -0.292 0.000 1.003 277 V HN 0.636 nan 8.190 nan 0.000 0.425 278 H N 1.590 120.684 119.070 0.041 0.000 2.495 278 H HA 0.735 5.283 4.556 -0.014 0.000 0.348 278 H C -0.533 175.019 175.328 0.375 0.000 1.113 278 H CA -0.380 55.832 56.048 0.274 0.000 1.195 278 H CB 2.458 32.466 29.762 0.411 0.000 1.521 278 H HN 0.675 nan 8.280 nan 0.000 0.509 279 T N 2.253 117.029 114.554 0.371 0.000 2.853 279 T HA 0.275 4.617 4.350 -0.013 0.000 0.311 279 T C -0.356 174.349 174.700 0.008 0.000 1.307 279 T CA -0.631 61.589 62.100 0.201 0.000 1.019 279 T CB 1.166 70.091 68.868 0.096 0.000 1.264 279 T HN 0.501 nan 8.240 nan 0.000 0.497 280 L N 2.033 123.145 121.223 -0.186 0.000 2.910 280 L HA 0.660 4.992 4.340 -0.013 0.000 0.252 280 L C 0.465 177.267 176.870 -0.114 0.000 1.195 280 L CA -0.285 54.436 54.840 -0.198 0.000 1.003 280 L CB 0.569 42.392 42.059 -0.392 0.000 1.328 280 L HN 0.750 nan 8.230 nan 0.000 0.540 281 A N -0.037 122.746 122.820 -0.063 0.000 2.333 281 A HA 0.440 4.752 4.320 -0.013 0.000 0.298 281 A C -2.540 175.043 177.584 -0.002 0.000 1.239 281 A CA -0.375 51.644 52.037 -0.030 0.000 0.896 281 A CB 0.350 19.319 19.000 -0.052 0.000 1.421 281 A HN -0.066 nan 8.150 nan 0.000 0.433 282 P HA 0.087 nan 4.420 nan 0.000 0.239 282 P C -0.157 177.170 177.300 0.044 0.000 1.188 282 P CA 0.543 63.663 63.100 0.033 0.000 0.794 282 P CB 0.098 31.868 31.700 0.117 0.000 0.937 283 E N 0.034 120.264 120.200 0.049 0.000 2.273 283 E HA -0.155 4.187 4.350 -0.013 0.000 0.177 283 E C 0.755 177.385 176.600 0.050 0.000 1.511 283 E CA 0.867 57.290 56.400 0.038 0.000 0.675 283 E CB -2.170 27.541 29.700 0.019 0.000 1.094 283 E HN 0.480 nan 8.360 nan 0.000 0.348 284 G N -0.324 108.521 108.800 0.076 0.000 2.352 284 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.324 284 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.324 284 G C 0.423 175.409 174.900 0.144 0.000 1.249 284 G CA 0.513 45.661 45.100 0.080 0.000 1.053 284 G HN 0.572 nan 8.290 nan 0.000 0.492 285 T N -1.994 112.637 114.554 0.128 0.000 2.990 285 T HA 0.155 4.497 4.350 -0.013 0.000 0.250 285 T C 1.754 176.563 174.700 0.181 0.000 1.041 285 T CA 1.251 63.468 62.100 0.195 0.000 1.010 285 T CB -0.024 68.900 68.868 0.093 0.000 1.003 285 T HN 0.691 nan 8.240 nan 0.000 0.499 286 N N 2.393 121.144 118.700 0.085 0.000 2.058 286 N HA -0.293 4.439 4.740 -0.013 0.000 0.200 286 N C 2.196 177.687 175.510 -0.031 0.000 1.033 286 N CA 2.484 55.548 53.050 0.023 0.000 0.880 286 N CB -0.668 37.818 38.487 -0.001 0.000 1.069 286 N HN 0.563 nan 8.380 nan 0.000 0.461 287 A N 0.203 122.977 122.820 -0.076 0.000 1.927 287 A HA -0.194 4.118 4.320 -0.013 0.000 0.220 287 A C 2.161 179.558 177.584 -0.311 0.000 1.185 287 A CA 1.656 53.532 52.037 -0.269 0.000 0.639 287 A CB -1.111 17.730 19.000 -0.265 0.000 0.820 287 A HN 0.438 nan 8.150 nan 0.000 0.451 288 F N -0.180 119.748 119.950 -0.035 0.000 2.113 288 F HA -0.129 4.390 4.527 -0.013 0.000 0.297 288 F C 2.470 178.276 175.800 0.009 0.000 1.103 288 F CA 1.693 59.713 58.000 0.032 0.000 1.248 288 F CB -0.610 38.416 39.000 0.044 0.000 0.999 288 F HN 0.041 nan 8.300 nan 0.000 0.475 289 V N -1.015 118.995 119.914 0.161 0.000 2.490 289 V HA -0.280 3.832 4.120 -0.013 0.000 0.250 289 V C 2.176 178.269 176.094 -0.001 0.000 1.061 289 V CA 2.179 64.527 62.300 0.079 0.000 1.064 289 V CB -1.454 30.403 31.823 0.056 0.000 0.670 289 V HN 0.373 nan 8.190 nan 0.000 0.461 290 T N -0.494 113.985 114.554 -0.123 0.000 2.684 290 T HA -0.200 4.142 4.350 -0.013 0.000 0.267 290 T C 1.610 176.184 174.700 -0.210 0.000 1.036 290 T CA 1.933 63.882 62.100 -0.252 0.000 1.148 290 T CB -0.404 68.141 68.868 -0.537 0.000 0.863 290 T HN 0.510 nan 8.240 nan 0.000 0.436 291 Y N 1.494 121.752 120.300 -0.070 0.000 2.502 291 Y HA 0.205 4.748 4.550 -0.013 0.000 0.295 291 Y C 2.004 177.900 175.900 -0.007 0.000 1.193 291 Y CA -0.673 57.386 58.100 -0.068 0.000 1.295 291 Y CB -0.605 37.798 38.460 -0.095 0.000 1.059 291 Y HN 0.373 nan 8.280 nan 0.000 0.514 292 E N 0.287 120.569 120.200 0.136 0.000 2.482 292 E HA 0.090 4.433 4.350 -0.013 0.000 0.196 292 E C 0.944 177.589 176.600 0.075 0.000 1.047 292 E CA 0.010 56.474 56.400 0.106 0.000 0.869 292 E CB 0.074 29.828 29.700 0.089 0.000 0.836 292 E HN 0.316 nan 8.360 nan 0.000 0.520 293 A N 1.433 124.294 122.820 0.069 0.000 2.540 293 A HA 0.341 4.654 4.320 -0.013 0.000 0.239 293 A C 0.414 178.016 177.584 0.031 0.000 1.061 293 A CA 0.240 52.305 52.037 0.048 0.000 0.758 293 A CB 0.215 19.247 19.000 0.054 0.000 0.991 293 A HN 0.227 nan 8.150 nan 0.000 0.502 294 A N 2.312 125.136 122.820 0.008 0.000 2.296 294 A HA 0.553 4.865 4.320 -0.013 0.000 0.264 294 A C 0.848 178.393 177.584 -0.065 0.000 1.097 294 A CA 0.227 52.245 52.037 -0.032 0.000 0.811 294 A CB 0.151 19.127 19.000 -0.040 0.000 1.072 294 A HN 1.268 nan 8.150 nan 0.000 0.495 295 S N -0.314 115.292 115.700 -0.156 0.000 2.499 295 S HA 0.322 4.784 4.470 -0.013 0.000 0.275 295 S C 1.108 175.647 174.600 -0.102 0.000 1.257 295 S CA -0.589 57.511 58.200 -0.167 0.000 1.050 295 S CB -0.289 62.699 63.200 -0.354 0.000 0.937 295 S HN 0.511 nan 8.310 nan 0.000 0.490 296 L N 4.665 125.868 121.223 -0.032 0.000 2.156 296 L HA -0.024 4.308 4.340 -0.013 0.000 0.208 296 L C 1.933 178.831 176.870 0.046 0.000 1.095 296 L CA 0.963 55.808 54.840 0.008 0.000 0.770 296 L CB -0.564 41.517 42.059 0.036 0.000 0.914 296 L HN 0.730 nan 8.230 nan 0.000 0.439 297 Y N 1.528 121.790 120.300 -0.063 0.000 2.089 297 Y HA -0.123 4.419 4.550 -0.013 0.000 0.282 297 Y C 2.101 177.972 175.900 -0.048 0.000 1.139 297 Y CA 1.216 59.290 58.100 -0.044 0.000 1.123 297 Y CB -0.720 37.714 38.460 -0.043 0.000 0.980 297 Y HN 0.046 nan 8.280 nan 0.000 0.493 298 G N 0.083 108.858 108.800 -0.042 0.000 3.263 298 G HA2 0.197 4.149 3.960 -0.013 0.000 0.246 298 G HA3 0.197 4.149 3.960 -0.013 0.000 0.246 298 G C 0.338 175.162 174.900 -0.127 0.000 0.982 298 G CA 0.034 45.064 45.100 -0.118 0.000 1.897 298 G HN 0.472 nan 8.290 nan 0.000 0.624 299 L N -0.811 120.331 121.223 -0.136 0.000 3.360 299 L HA 0.415 4.747 4.340 -0.013 0.000 0.303 299 L C 1.071 177.875 176.870 -0.111 0.000 1.218 299 L CA -0.072 54.710 54.840 -0.098 0.000 1.059 299 L CB 0.477 42.496 42.059 -0.067 0.000 1.468 299 L HN 0.368 nan 8.230 nan 0.000 0.614 304 S N 1.247 116.931 115.700 -0.028 0.000 2.646 304 S HA 0.797 5.259 4.470 -0.013 0.000 0.276 304 S C 0.509 175.115 174.600 0.010 0.000 1.222 304 S CA -0.339 57.862 58.200 0.001 0.000 1.014 304 S CB 1.787 64.996 63.200 0.014 0.000 0.991 304 S HN 0.457 nan 8.310 nan 0.000 0.533 305 A N 1.359 124.204 122.820 0.042 0.000 2.462 305 A HA 0.497 4.809 4.320 -0.013 0.000 0.243 305 A C 0.039 177.665 177.584 0.070 0.000 1.076 305 A CA -0.573 51.498 52.037 0.057 0.000 0.773 305 A CB -0.197 18.847 19.000 0.075 0.000 1.010 305 A HN 0.781 nan 8.150 nan 0.000 0.493 306 V N 3.887 123.824 119.914 0.038 0.000 2.546 306 V HA 0.508 4.620 4.120 -0.013 0.000 0.284 306 V C 0.168 176.299 176.094 0.061 0.000 1.050 306 V CA 0.105 62.398 62.300 -0.012 0.000 0.981 306 V CB 0.621 32.432 31.823 -0.021 0.000 0.990 306 V HN 1.217 nan 8.190 nan 0.000 0.474 307 H N 2.856 121.935 119.070 0.015 0.000 2.966 307 H HA 0.744 5.292 4.556 -0.013 0.000 0.330 307 H C -0.651 174.688 175.328 0.018 0.000 1.292 307 H CA -1.304 54.755 56.048 0.018 0.000 1.127 307 H CB 1.053 30.826 29.762 0.019 0.000 1.863 307 H HN 0.444 nan 8.280 nan 0.000 0.543 308 R N -0.192 120.425 120.500 0.194 0.000 2.528 308 R HA 0.588 4.920 4.340 -0.013 0.000 0.271 308 R C 0.436 176.814 176.300 0.129 0.000 1.056 308 R CA -0.169 55.993 56.100 0.103 0.000 1.117 308 R CB 1.157 31.518 30.300 0.102 0.000 1.085 308 R HN 0.779 nan 8.270 nan 0.000 0.530 309 A N 2.006 124.845 122.820 0.032 0.000 1.855 309 A HA 0.012 4.324 4.320 -0.013 0.000 0.213 309 A C 0.786 178.338 177.584 -0.053 0.000 1.195 309 A CA 0.888 52.915 52.037 -0.016 0.000 0.610 309 A CB -0.112 18.843 19.000 -0.073 0.000 0.837 309 A HN 0.461 nan 8.150 nan 0.000 0.444 310 I N 0.219 120.745 120.570 -0.073 0.000 2.331 310 I HA 0.204 4.367 4.170 -0.013 0.000 0.292 310 I C 1.676 177.786 176.117 -0.011 0.000 0.998 310 I CA -0.431 60.798 61.300 -0.117 0.000 1.267 310 I CB 1.693 39.491 38.000 -0.337 0.000 1.386 310 I HN 0.452 nan 8.210 nan 0.000 0.476 311 R N 4.764 125.271 120.500 0.011 0.000 2.148 311 R HA 0.141 4.474 4.340 -0.013 0.000 0.223 311 R C 0.275 176.608 176.300 0.056 0.000 1.088 311 R CA 0.732 56.860 56.100 0.046 0.000 0.985 311 R CB 0.313 30.640 30.300 0.044 0.000 0.880 311 R HN 0.691 nan 8.270 nan 0.000 0.451 312 E N -0.410 119.809 120.200 0.031 0.000 2.398 312 E HA 0.211 4.553 4.350 -0.013 0.000 0.280 312 E C -2.194 174.437 176.600 0.052 0.000 1.122 312 E CA -0.808 55.643 56.400 0.085 0.000 0.873 312 E CB 1.160 30.927 29.700 0.112 0.000 1.294 312 E HN 0.047 nan 8.360 nan 0.000 0.435 313 L N 3.462 124.762 121.223 0.129 0.000 2.298 313 L HA 0.530 4.862 4.340 -0.013 0.000 0.284 313 L C -1.745 175.252 176.870 0.211 0.000 1.013 313 L CA -0.454 54.416 54.840 0.050 0.000 0.824 313 L CB 0.984 42.925 42.059 -0.196 0.000 1.221 313 L HN 0.536 nan 8.230 nan 0.000 0.418 314 Y N 4.787 125.104 120.300 0.030 0.000 2.377 314 Y HA 0.706 5.247 4.550 -0.014 0.000 0.339 314 Y C -1.046 174.875 175.900 0.034 0.000 1.011 314 Y CA -0.954 57.147 58.100 0.002 0.000 1.093 314 Y CB 1.847 40.179 38.460 -0.215 0.000 1.201 314 Y HN 0.302 nan 8.280 nan 0.000 0.455 315 V N 8.319 127.824 119.914 -0.681 0.000 2.320 315 V HA 0.306 4.418 4.120 -0.013 0.000 0.268 315 V C -2.389 173.284 176.094 -0.700 0.000 1.021 315 V CA -1.738 60.279 62.300 -0.472 0.000 0.813 315 V CB 0.760 32.526 31.823 -0.096 0.000 1.054 315 V HN 0.692 nan 8.190 nan 0.000 0.444 316 P HA 0.182 nan 4.420 nan 0.000 0.263 316 P C -2.352 174.953 177.300 0.008 0.000 1.195 316 P CA -0.955 61.973 63.100 -0.286 0.000 0.762 316 P CB 1.171 32.977 31.700 0.178 0.000 0.799 317 P HA -0.005 nan 4.420 nan 0.000 0.220 317 P C 0.338 177.722 177.300 0.140 0.000 1.154 317 P CA 1.268 64.416 63.100 0.081 0.000 0.830 317 P CB 0.184 31.921 31.700 0.063 0.000 0.803 318 T N -5.296 109.315 114.554 0.095 0.000 2.903 318 T HA 0.697 5.039 4.350 -0.013 0.000 0.299 318 T C 0.981 175.566 174.700 -0.192 0.000 1.093 318 T CA -0.330 61.792 62.100 0.037 0.000 1.002 318 T CB 1.749 70.647 68.868 0.050 0.000 1.127 318 T HN -0.053 nan 8.240 nan 0.000 0.488 319 A N 1.266 123.844 122.820 -0.403 0.000 1.986 319 A HA 0.143 4.456 4.320 -0.013 0.000 0.220 319 A C 2.497 180.022 177.584 -0.098 0.000 1.171 319 A CA 2.212 53.947 52.037 -0.504 0.000 0.640 319 A CB -1.428 17.410 19.000 -0.270 0.000 0.811 319 A HN 1.371 nan 8.150 nan 0.000 0.451 320 A N -0.330 122.500 122.820 0.018 0.000 1.898 320 A HA -0.173 4.139 4.320 -0.013 0.000 0.216 320 A C 1.853 179.561 177.584 0.208 0.000 1.181 320 A CA 2.061 54.191 52.037 0.156 0.000 0.620 320 A CB -0.671 18.381 19.000 0.086 0.000 0.819 320 A HN 0.529 nan 8.150 nan 0.000 0.442 321 D N -0.784 119.701 120.400 0.142 0.000 2.117 321 D HA -0.145 4.487 4.640 -0.013 0.000 0.197 321 D C 1.780 178.216 176.300 0.227 0.000 0.987 321 D CA 1.148 55.266 54.000 0.198 0.000 0.829 321 D CB -0.147 40.775 40.800 0.203 0.000 0.961 321 D HN 0.226 nan 8.370 nan 0.000 0.460 322 L N 0.704 122.044 121.223 0.195 0.000 1.990 322 L HA -0.152 4.180 4.340 -0.013 0.000 0.213 322 L C 2.143 179.084 176.870 0.119 0.000 1.072 322 L CA 2.341 57.286 54.840 0.176 0.000 0.755 322 L CB -1.289 40.841 42.059 0.118 0.000 0.889 322 L HN 0.089 nan 8.230 nan 0.000 0.432 323 A N -0.366 122.522 122.820 0.113 0.000 1.849 323 A HA -0.293 4.019 4.320 -0.013 0.000 0.217 323 A C 2.661 180.282 177.584 0.061 0.000 1.202 323 A CA 3.402 55.430 52.037 -0.016 0.000 0.629 323 A CB -1.259 17.692 19.000 -0.081 0.000 0.834 323 A HN 0.519 nan 8.150 nan 0.000 0.447 324 R N -0.164 120.556 120.500 0.366 0.000 2.103 324 R HA -0.175 4.157 4.340 -0.013 0.000 0.242 324 R C 2.346 178.812 176.300 0.276 0.000 1.142 324 R CA 2.357 58.733 56.100 0.459 0.000 0.960 324 R CB -1.197 29.335 30.300 0.386 0.000 0.858 324 R HN 0.769 nan 8.270 nan 0.000 0.439 325 R N -1.498 119.096 120.500 0.158 0.000 2.081 325 R HA -0.065 4.267 4.340 -0.013 0.000 0.235 325 R C 2.152 178.525 176.300 0.121 0.000 1.131 325 R CA 1.854 57.985 56.100 0.052 0.000 0.960 325 R CB -0.447 29.729 30.300 -0.208 0.000 0.856 325 R HN 0.475 nan 8.270 nan 0.000 0.436 326 F N 0.593 120.486 119.950 -0.096 0.000 2.163 326 F HA -0.009 4.510 4.527 -0.014 0.000 0.297 326 F C 1.444 177.213 175.800 -0.052 0.000 1.094 326 F CA 0.662 58.593 58.000 -0.116 0.000 1.290 326 F CB -0.601 38.270 39.000 -0.215 0.000 1.017 326 F HN -0.080 nan 8.300 nan 0.000 0.483 327 F N 0.866 120.788 119.950 -0.048 0.000 2.091 327 F HA -0.192 4.326 4.527 -0.015 0.000 0.299 327 F C 2.708 178.442 175.800 -0.110 0.000 1.103 327 F CA 1.567 59.491 58.000 -0.126 0.000 1.228 327 F CB -1.556 37.494 39.000 0.084 0.000 0.984 327 F HN 0.056 nan 8.300 nan 0.000 0.477 328 A N -0.652 122.286 122.820 0.197 0.000 1.933 328 A HA -0.234 4.078 4.320 -0.013 0.000 0.218 328 A C 2.148 179.768 177.584 0.061 0.000 1.175 328 A CA 1.518 53.622 52.037 0.112 0.000 0.628 328 A CB -1.441 17.633 19.000 0.122 0.000 0.814 328 A HN 0.397 nan 8.150 nan 0.000 0.444 329 F N 0.509 120.438 119.950 -0.035 0.000 2.134 329 F HA -0.131 4.388 4.527 -0.013 0.000 0.299 329 F C 1.850 177.559 175.800 -0.152 0.000 1.097 329 F CA 1.700 59.672 58.000 -0.047 0.000 1.264 329 F CB -0.262 38.765 39.000 0.045 0.000 1.001 329 F HN 0.149 nan 8.300 nan 0.000 0.479 330 L N 0.346 121.373 121.223 -0.327 0.000 1.994 330 L HA -0.274 4.058 4.340 -0.013 0.000 0.208 330 L C 2.516 179.056 176.870 -0.550 0.000 1.071 330 L CA 1.665 56.060 54.840 -0.742 0.000 0.745 330 L CB -1.109 40.057 42.059 -1.488 0.000 0.892 330 L HN 0.238 nan 8.230 nan 0.000 0.431 331 N N 0.115 118.649 118.700 -0.276 0.000 2.091 331 N HA -0.295 4.438 4.740 -0.013 0.000 0.193 331 N C 1.770 177.248 175.510 -0.054 0.000 1.021 331 N CA 1.952 55.028 53.050 0.044 0.000 0.862 331 N CB -0.061 38.464 38.487 0.064 0.000 1.018 331 N HN 0.390 nan 8.380 nan 0.000 0.429 332 E N -0.116 119.980 120.200 -0.172 0.000 2.060 332 E HA -0.135 4.208 4.350 -0.013 0.000 0.189 332 E C 1.961 178.400 176.600 -0.268 0.000 0.974 332 E CA 0.573 56.862 56.400 -0.185 0.000 0.808 332 E CB -0.058 29.540 29.700 -0.170 0.000 0.768 332 E HN 0.193 nan 8.360 nan 0.000 0.453 333 R N 0.342 120.536 120.500 -0.510 0.000 2.090 333 R HA 0.009 4.341 4.340 -0.013 0.000 0.228 333 R C 1.444 177.580 176.300 -0.273 0.000 1.110 333 R CA 0.924 56.707 56.100 -0.528 0.000 0.973 333 R CB -0.324 29.329 30.300 -1.078 0.000 0.869 333 R HN 0.115 nan 8.270 nan 0.000 0.440 334 M N 1.442 120.923 119.600 -0.199 0.000 3.168 334 M HA 0.077 4.549 4.480 -0.013 0.000 0.202 334 M C 0.694 176.999 176.300 0.009 0.000 1.310 334 M CA 0.470 55.758 55.300 -0.020 0.000 1.302 334 M CB -0.316 32.394 32.600 0.184 0.000 1.484 334 M HN 0.200 nan 8.290 nan 0.000 0.434 335 E N 0.989 121.161 120.200 -0.046 0.000 2.083 335 E HA 0.102 4.444 4.350 -0.013 0.000 0.193 335 E C 0.446 177.030 176.600 -0.027 0.000 0.950 335 E CA 0.507 56.888 56.400 -0.031 0.000 0.849 335 E CB 0.194 29.865 29.700 -0.048 0.000 0.827 335 E HN 0.478 nan 8.360 nan 0.000 0.465 336 L N 2.179 123.379 121.223 -0.040 0.000 2.544 336 L HA 0.159 4.491 4.340 -0.013 0.000 0.240 336 L C -1.098 175.757 176.870 -0.024 0.000 1.421 336 L CA -0.283 54.539 54.840 -0.031 0.000 1.206 336 L CB 0.048 42.086 42.059 -0.035 0.000 1.463 336 L HN 0.091 nan 8.230 nan 0.000 0.437 337 V N -0.793 119.113 119.914 -0.015 0.000 2.558 337 V HA 0.183 4.295 4.120 -0.013 0.000 0.261 337 V C -0.320 175.771 176.094 -0.004 0.000 0.958 337 V CA -1.106 61.190 62.300 -0.006 0.000 0.852 337 V CB 0.684 32.512 31.823 0.009 0.000 1.067 337 V HN 0.372 nan 8.190 nan 0.000 0.468 338 N N 3.344 122.038 118.700 -0.010 0.000 2.429 338 N HA 0.281 5.013 4.740 -0.013 0.000 0.271 338 N C 0.589 176.092 175.510 -0.012 0.000 1.272 338 N CA 0.676 53.719 53.050 -0.012 0.000 0.921 338 N CB 1.765 40.244 38.487 -0.013 0.000 1.128 338 N HN 0.843 nan 8.380 nan 0.000 0.481 339 G N 0.000 108.792 108.800 -0.013 0.000 5.446 339 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 339 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 339 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925