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 1ddo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 R N 1.083 121.586 120.500 0.005 0.000 2.340 2 R HA 0.728 5.068 4.340 0.000 0.000 0.300 2 R C -1.095 175.207 176.300 0.003 0.000 1.069 2 R CA -0.622 55.476 56.100 -0.003 0.000 0.984 2 R CB 1.297 31.591 30.300 -0.010 0.000 1.003 2 R HN 0.483 nan 8.270 nan 0.000 0.459 3 V N 3.538 123.440 119.914 -0.020 0.000 2.656 3 V HA 0.416 4.536 4.120 0.000 0.000 0.307 3 V C -0.571 175.459 176.094 -0.107 0.000 1.051 3 V CA -0.835 61.447 62.300 -0.031 0.000 0.893 3 V CB 2.298 34.087 31.823 -0.056 0.000 0.999 3 V HN 0.429 nan 8.190 nan 0.000 0.426 4 V N 4.695 124.535 119.914 -0.123 0.000 2.483 4 V HA 0.475 4.595 4.120 0.000 0.000 0.297 4 V C -0.502 175.500 176.094 -0.153 0.000 1.027 4 V CA -0.563 61.604 62.300 -0.222 0.000 0.855 4 V CB 2.237 33.885 31.823 -0.291 0.000 0.995 4 V HN 0.622 nan 8.190 nan 0.000 0.424 5 V N 6.495 126.305 119.914 -0.174 0.000 2.370 5 V HA 0.480 4.601 4.120 0.000 0.000 0.279 5 V C -0.010 176.058 176.094 -0.043 0.000 1.029 5 V CA -0.394 61.850 62.300 -0.093 0.000 0.870 5 V CB 1.612 33.370 31.823 -0.109 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.806 125.397 120.570 0.035 0.000 2.297 6 I HA 0.722 4.893 4.170 0.000 0.000 0.291 6 I C 0.702 176.867 176.117 0.080 0.000 1.033 6 I CA 0.074 61.428 61.300 0.089 0.000 1.253 6 I CB 1.140 39.227 38.000 0.146 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.357 113.184 108.800 0.045 0.000 2.764 7 G HA2 0.214 4.174 3.960 0.000 0.000 0.678 7 G HA3 0.214 4.174 3.960 0.000 0.000 0.678 7 G C -0.579 174.336 174.900 0.025 0.000 1.341 7 G CA -0.281 44.840 45.100 0.035 0.000 0.836 7 G HN 0.822 nan 8.290 nan 0.000 0.632 8 A N 0.916 123.737 122.820 0.001 0.000 2.676 8 A HA 0.797 5.117 4.320 0.000 0.000 0.297 8 A C 1.214 178.894 177.584 0.161 0.000 1.132 8 A CA 1.123 53.240 52.037 0.135 0.000 0.972 8 A CB -0.070 19.073 19.000 0.239 0.000 1.197 8 A HN 2.088 nan 8.150 nan 0.000 0.524 9 G N -1.368 107.504 108.800 0.120 0.000 2.525 9 G HA2 0.367 4.328 3.960 0.000 0.000 0.287 9 G HA3 0.367 4.328 3.960 0.000 0.000 0.287 9 G C 1.150 176.099 174.900 0.082 0.000 1.350 9 G CA 0.371 45.543 45.100 0.120 0.000 1.039 9 G HN 0.482 nan 8.290 nan 0.000 0.513 10 V N 0.099 120.046 119.914 0.055 0.000 2.332 10 V HA -0.166 3.954 4.120 0.000 0.000 0.248 10 V C 2.669 178.775 176.094 0.020 0.000 1.055 10 V CA 1.768 64.072 62.300 0.007 0.000 1.038 10 V CB -0.611 31.212 31.823 -0.001 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 0.997 121.578 120.570 0.019 0.000 2.099 11 I HA -0.174 3.996 4.170 0.000 0.000 0.239 11 I C 2.774 178.908 176.117 0.028 0.000 1.066 11 I CA 2.103 63.405 61.300 0.003 0.000 1.324 11 I CB -2.223 35.774 38.000 -0.005 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.507 110.337 108.800 0.050 0.000 2.459 12 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 12 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 12 G C 1.840 176.748 174.900 0.014 0.000 1.183 12 G CA 0.598 45.717 45.100 0.032 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 0.999 122.249 121.223 0.044 0.000 2.013 13 L HA -0.175 4.166 4.340 0.000 0.000 0.212 13 L C 3.301 180.194 176.870 0.038 0.000 1.073 13 L CA 1.721 56.593 54.840 0.052 0.000 0.753 13 L CB -0.728 41.381 42.059 0.085 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.653 115.081 115.700 0.056 0.000 2.353 14 S HA -0.192 4.278 4.470 0.000 0.000 0.222 14 S C 1.965 176.571 174.600 0.009 0.000 1.035 14 S CA 1.949 60.234 58.200 0.141 0.000 1.025 14 S CB -0.786 62.561 63.200 0.246 0.000 0.902 14 S HN 0.432 nan 8.310 nan 0.000 0.440 15 T N 2.854 117.378 114.554 -0.050 0.000 2.665 15 T HA -0.118 4.232 4.350 0.000 0.000 0.268 15 T C 2.195 176.831 174.700 -0.106 0.000 1.035 15 T CA 1.410 63.438 62.100 -0.120 0.000 1.151 15 T CB -0.792 68.019 68.868 -0.095 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.585 124.360 122.820 -0.075 0.000 1.859 16 A HA -0.066 4.254 4.320 0.000 0.000 0.217 16 A C 2.326 179.888 177.584 -0.037 0.000 1.198 16 A CA 1.521 53.506 52.037 -0.087 0.000 0.629 16 A CB -1.114 17.824 19.000 -0.102 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.601 120.622 121.223 0.000 0.000 1.990 17 L HA -0.273 4.067 4.340 0.000 0.000 0.213 17 L C 2.768 179.687 176.870 0.082 0.000 1.072 17 L CA 2.383 57.255 54.840 0.053 0.000 0.755 17 L CB -0.640 41.493 42.059 0.122 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.246 119.548 119.300 0.004 0.000 2.413 18 C HA -0.217 4.243 4.460 0.000 0.000 0.276 18 C C 2.700 177.645 174.990 -0.075 0.000 1.248 18 C CA 0.956 59.916 59.018 -0.097 0.000 1.742 18 C CB -0.857 26.628 27.740 -0.426 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.533 119.981 120.570 -0.093 0.000 2.202 19 I HA -0.191 3.979 4.170 0.000 0.000 0.242 19 I C 2.736 178.851 176.117 -0.002 0.000 1.091 19 I CA 1.850 63.093 61.300 -0.095 0.000 1.368 19 I CB -0.883 36.912 38.000 -0.341 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.180 120.194 119.070 -0.094 0.000 2.387 20 H HA -0.206 4.350 4.556 0.000 0.000 0.299 20 H C 2.008 177.341 175.328 0.008 0.000 1.099 20 H CA 1.871 57.892 56.048 -0.045 0.000 1.315 20 H CB 0.110 29.849 29.762 -0.039 0.000 1.380 20 H HN 0.397 nan 8.280 nan 0.000 0.513 21 E N -0.412 119.916 120.200 0.215 0.000 2.110 21 E HA -0.149 4.201 4.350 0.000 0.000 0.193 21 E C 2.274 178.877 176.600 0.006 0.000 0.988 21 E CA 0.468 56.976 56.400 0.180 0.000 0.804 21 E CB 0.190 30.001 29.700 0.185 0.000 0.745 21 E HN 0.078 nan 8.360 nan 0.000 0.458 22 R N -0.361 120.044 120.500 -0.158 0.000 2.210 22 R HA -0.031 4.309 4.340 0.000 0.000 0.203 22 R C 0.904 176.794 176.300 -0.682 0.000 1.010 22 R CA 0.911 56.732 56.100 -0.465 0.000 1.008 22 R CB -0.122 29.688 30.300 -0.818 0.000 0.923 22 R HN 0.290 nan 8.270 nan 0.000 0.469 23 Y N -1.967 118.297 120.300 -0.061 0.000 2.462 23 Y HA 0.183 4.733 4.550 0.000 0.000 0.261 23 Y C 1.930 177.755 175.900 -0.124 0.000 1.146 23 Y CA 0.187 58.241 58.100 -0.078 0.000 1.283 23 Y CB -0.221 38.252 38.460 0.022 0.000 1.090 23 Y HN 0.203 nan 8.280 nan 0.000 0.526 24 H N 0.121 119.103 119.070 -0.147 0.000 2.389 24 H HA -0.163 4.393 4.556 0.000 0.000 0.299 24 H C 2.407 177.722 175.328 -0.020 0.000 1.081 24 H CA 1.509 57.474 56.048 -0.138 0.000 1.345 24 H CB 0.370 30.005 29.762 -0.212 0.000 1.393 24 H HN 0.367 nan 8.280 nan 0.000 0.520 25 S N -0.241 115.551 115.700 0.154 0.000 2.344 25 S HA -0.149 4.321 4.470 0.000 0.000 0.217 25 S C 2.214 176.884 174.600 0.117 0.000 1.033 25 S CA 1.306 59.568 58.200 0.103 0.000 1.017 25 S CB -0.941 62.293 63.200 0.056 0.000 0.941 25 S HN 0.191 nan 8.310 nan 0.000 0.430 26 V N 1.889 121.881 119.914 0.129 0.000 2.764 26 V HA 0.006 4.126 4.120 0.000 0.000 0.261 26 V C 0.819 176.997 176.094 0.139 0.000 1.108 26 V CA 1.236 63.628 62.300 0.153 0.000 1.129 26 V CB -1.224 30.750 31.823 0.252 0.000 0.701 26 V HN 0.498 nan 8.190 nan 0.000 0.495 27 L N -0.351 120.957 121.223 0.142 0.000 2.529 27 L HA 0.294 4.634 4.340 0.000 0.000 0.258 27 L C 1.012 177.946 176.870 0.105 0.000 1.032 27 L CA -0.335 54.564 54.840 0.097 0.000 0.899 27 L CB 1.350 43.449 42.059 0.067 0.000 1.174 27 L HN 0.045 nan 8.230 nan 0.000 0.458 28 Q N 1.840 121.698 119.800 0.097 0.000 2.094 28 Q HA -0.188 4.152 4.340 0.000 0.000 0.217 28 Q C -1.253 174.820 176.000 0.123 0.000 1.046 28 Q CA 1.783 57.649 55.803 0.104 0.000 0.911 28 Q CB -1.005 27.772 28.738 0.065 0.000 1.038 28 Q HN 0.462 nan 8.270 nan 0.000 0.422 29 P HA 0.279 nan 4.420 nan 0.000 0.295 29 P C -1.556 175.748 177.300 0.006 0.000 1.404 29 P CA -0.273 62.861 63.100 0.057 0.000 0.939 29 P CB 1.053 32.778 31.700 0.042 0.000 1.033 30 L N 3.043 124.227 121.223 -0.064 0.000 2.406 30 L HA 0.608 4.948 4.340 0.000 0.000 0.270 30 L C -1.399 175.388 176.870 -0.138 0.000 0.982 30 L CA -0.185 54.577 54.840 -0.130 0.000 0.843 30 L CB 1.513 43.433 42.059 -0.232 0.000 1.225 30 L HN 0.174 nan 8.230 nan 0.000 0.412 31 D N 4.226 124.595 120.400 -0.051 0.000 2.381 31 D HA 0.450 5.090 4.640 0.000 0.000 0.235 31 D C -1.188 175.099 176.300 -0.022 0.000 1.068 31 D CA -0.055 53.936 54.000 -0.015 0.000 0.832 31 D CB 2.192 42.999 40.800 0.012 0.000 1.101 31 D HN 0.400 nan 8.370 nan 0.000 0.515 32 V N 3.984 123.893 119.914 -0.007 0.000 2.483 32 V HA 0.481 4.601 4.120 0.000 0.000 0.295 32 V C 0.230 176.297 176.094 -0.044 0.000 1.035 32 V CA -0.591 61.683 62.300 -0.043 0.000 0.896 32 V CB 1.950 33.750 31.823 -0.038 0.000 0.986 32 V HN 0.369 nan 8.190 nan 0.000 0.447 33 K N 2.609 122.945 120.400 -0.107 0.000 2.482 33 K HA 0.817 5.137 4.320 0.000 0.000 0.257 33 K C -1.789 174.685 176.600 -0.211 0.000 0.969 33 K CA -0.811 55.436 56.287 -0.066 0.000 0.842 33 K CB 2.887 35.384 32.500 -0.006 0.000 1.359 33 K HN 0.377 nan 8.250 nan 0.000 0.441 34 V N 2.700 122.523 119.914 -0.150 0.000 2.483 34 V HA 0.368 4.488 4.120 0.000 0.000 0.297 34 V C -1.440 174.811 176.094 0.262 0.000 1.027 34 V CA -0.836 61.368 62.300 -0.160 0.000 0.855 34 V CB 1.060 32.564 31.823 -0.531 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.728 123.094 120.300 0.109 0.000 2.377 35 Y HA 0.865 5.415 4.550 0.000 0.000 0.339 35 Y C 0.349 176.251 175.900 0.003 0.000 1.011 35 Y CA -1.472 56.713 58.100 0.142 0.000 1.093 35 Y CB 2.030 40.535 38.460 0.075 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.888 124.741 122.820 0.054 0.000 2.577 36 A HA 0.432 4.752 4.320 0.000 0.000 0.297 36 A C -0.201 177.159 177.584 -0.373 0.000 1.060 36 A CA -0.654 51.196 52.037 -0.311 0.000 0.697 36 A CB 0.929 19.504 19.000 -0.708 0.000 1.281 36 A HN 0.646 nan 8.150 nan 0.000 0.402 37 D N 0.618 120.837 120.400 -0.303 0.000 2.348 37 D HA 0.075 4.715 4.640 0.000 0.000 0.211 37 D C 0.418 176.558 176.300 -0.266 0.000 0.998 37 D CA 0.606 54.462 54.000 -0.240 0.000 0.873 37 D CB 0.250 40.910 40.800 -0.233 0.000 0.925 37 D HN 0.505 nan 8.370 nan 0.000 0.524 38 R N -0.860 119.420 120.500 -0.367 0.000 2.651 38 R HA 0.559 4.899 4.340 0.000 0.000 0.278 38 R C -1.400 174.713 176.300 -0.312 0.000 1.010 38 R CA -0.693 55.280 56.100 -0.211 0.000 0.896 38 R CB 1.596 31.835 30.300 -0.101 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.662 119.383 119.950 0.159 0.000 2.629 39 F HA 0.325 4.852 4.527 0.000 0.000 0.316 39 F C 0.796 176.739 175.800 0.238 0.000 1.081 39 F CA -0.721 57.388 58.000 0.181 0.000 0.954 39 F CB 2.096 41.183 39.000 0.145 0.000 1.337 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 T N 2.926 117.704 114.554 0.374 0.000 2.937 40 T HA 0.113 4.463 4.350 0.000 0.000 0.316 40 T C -1.602 173.221 174.700 0.204 0.000 1.079 40 T CA -0.955 61.273 62.100 0.214 0.000 1.131 40 T CB 0.598 69.543 68.868 0.129 0.000 1.000 40 T HN 0.413 nan 8.240 nan 0.000 0.549 41 P HA 0.154 nan 4.420 nan 0.000 0.256 41 P C 0.368 177.536 177.300 -0.219 0.000 1.335 41 P CA 0.207 63.212 63.100 -0.157 0.000 0.808 41 P CB -0.372 31.113 31.700 -0.359 0.000 1.305 42 F N 0.152 120.170 119.950 0.113 0.000 2.797 42 F HA 0.048 4.575 4.527 0.000 0.000 0.302 42 F C 1.887 177.756 175.800 0.114 0.000 1.130 42 F CA 0.183 58.245 58.000 0.104 0.000 1.387 42 F CB -0.951 38.100 39.000 0.084 0.000 1.107 42 F HN -0.063 nan 8.300 nan 0.000 0.577 43 T N -3.159 111.545 114.554 0.251 0.000 2.770 43 T HA 0.117 4.467 4.350 0.000 0.000 0.281 43 T C 1.494 176.319 174.700 0.210 0.000 0.981 43 T CA -0.102 62.144 62.100 0.243 0.000 0.955 43 T CB 1.091 70.077 68.868 0.197 0.000 1.060 43 T HN 0.010 nan 8.240 nan 0.000 0.531 44 T N 0.820 115.514 114.554 0.233 0.000 2.777 44 T HA -0.057 4.293 4.350 0.000 0.000 0.266 44 T C 2.181 176.917 174.700 0.060 0.000 1.040 44 T CA 1.751 63.925 62.100 0.123 0.000 1.141 44 T CB -0.966 67.943 68.868 0.068 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.543 117.144 114.554 0.077 0.000 2.653 45 T HA -0.189 4.161 4.350 0.000 0.000 0.268 45 T C 1.592 176.308 174.700 0.027 0.000 1.035 45 T CA 1.532 63.663 62.100 0.051 0.000 1.154 45 T CB -0.648 68.263 68.868 0.071 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.407 120.827 120.400 0.033 0.000 2.315 46 D HA -0.075 4.565 4.640 0.000 0.000 0.211 46 D C 1.769 178.016 176.300 -0.088 0.000 0.977 46 D CA 0.749 54.737 54.000 -0.019 0.000 0.894 46 D CB 0.009 40.796 40.800 -0.020 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.764 120.638 119.914 -0.067 0.000 3.307 47 V HA 0.091 4.211 4.120 0.000 0.000 0.253 47 V C 1.064 177.103 176.094 -0.091 0.000 1.149 47 V CA 0.154 62.384 62.300 -0.117 0.000 1.112 47 V CB 0.142 31.933 31.823 -0.053 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.469 123.260 122.820 -0.050 0.000 2.524 48 A HA 0.484 4.804 4.320 0.000 0.000 0.250 48 A C 1.781 179.348 177.584 -0.029 0.000 1.078 48 A CA 0.609 52.630 52.037 -0.025 0.000 0.761 48 A CB 0.276 19.271 19.000 -0.009 0.000 1.012 48 A HN 0.546 nan 8.150 nan 0.000 0.500 49 A N 2.699 125.519 122.820 0.001 0.000 1.915 49 A HA 0.149 4.469 4.320 0.000 0.000 0.220 49 A C 2.214 179.788 177.584 -0.016 0.000 1.198 49 A CA 2.398 54.442 52.037 0.011 0.000 0.647 49 A CB -1.040 17.992 19.000 0.055 0.000 0.825 49 A HN 2.765 nan 8.150 nan 0.000 0.456 50 G N -2.907 105.883 108.800 -0.017 0.000 2.157 50 G HA2 -0.089 3.871 3.960 0.000 0.000 0.239 50 G HA3 -0.089 3.871 3.960 0.000 0.000 0.239 50 G C 0.059 174.952 174.900 -0.012 0.000 0.982 50 G CA 0.296 45.386 45.100 -0.016 0.000 0.650 50 G HN 1.331 nan 8.290 nan 0.000 0.527 51 L N 0.331 121.528 121.223 -0.044 0.000 2.349 51 L HA 0.728 5.068 4.340 0.000 0.000 0.275 51 L C 0.304 177.174 176.870 0.001 0.000 1.115 51 L CA -1.512 53.289 54.840 -0.065 0.000 0.820 51 L CB 0.561 42.481 42.059 -0.232 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.038 128.273 121.300 -0.110 0.000 2.387 52 W HA 0.497 5.157 4.660 0.000 0.000 0.310 52 W C -0.524 175.860 176.519 -0.225 0.000 1.181 52 W CA -0.104 57.203 57.345 -0.063 0.000 1.333 52 W CB 0.210 29.721 29.460 0.086 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.488 126.939 119.800 -0.582 0.000 2.548 53 Q HA 0.233 4.573 4.340 0.000 0.000 0.232 53 Q C -2.757 172.750 176.000 -0.821 0.000 0.838 53 Q CA -1.347 53.946 55.803 -0.850 0.000 1.032 53 Q CB 1.611 30.003 28.738 -0.577 0.000 1.548 53 Q HN 0.157 nan 8.270 nan 0.000 0.479 54 P HA 0.117 nan 4.420 nan 0.000 0.274 54 P C -0.887 176.461 177.300 0.081 0.000 1.237 54 P CA -0.169 62.625 63.100 -0.510 0.000 0.793 54 P CB 0.318 31.665 31.700 -0.587 0.000 0.977 55 Y N -0.087 120.259 120.300 0.076 0.000 2.812 55 Y HA -0.084 4.466 4.550 0.000 0.000 0.348 55 Y C 2.306 178.496 175.900 0.483 0.000 1.274 55 Y CA 0.594 58.880 58.100 0.310 0.000 1.489 55 Y CB -1.189 37.444 38.460 0.288 0.000 1.348 55 Y HN 0.343 nan 8.280 nan 0.000 0.646 56 T N -0.271 114.656 114.554 0.622 0.000 3.035 56 T HA -0.064 4.286 4.350 0.000 0.000 0.268 56 T C 0.912 175.862 174.700 0.417 0.000 1.109 56 T CA 1.004 63.457 62.100 0.588 0.000 1.119 56 T CB -0.035 69.112 68.868 0.466 0.000 0.900 56 T HN 0.470 nan 8.240 nan 0.000 0.503 57 S N 0.335 116.273 115.700 0.397 0.000 2.713 57 S HA 0.267 4.737 4.470 0.000 0.000 0.283 57 S C 0.018 174.791 174.600 0.288 0.000 1.161 57 S CA -0.857 57.507 58.200 0.273 0.000 0.999 57 S CB 0.657 63.989 63.200 0.220 0.000 1.039 57 S HN 0.133 nan 8.310 nan 0.000 0.548 58 E N 2.228 122.514 120.200 0.143 0.000 2.485 58 E HA 0.085 4.435 4.350 0.000 0.000 0.266 58 E C -2.029 174.503 176.600 -0.113 0.000 1.090 58 E CA -0.702 55.706 56.400 0.013 0.000 0.987 58 E CB -0.199 29.479 29.700 -0.038 0.000 0.974 58 E HN 0.484 nan 8.360 nan 0.000 0.455 59 P HA 0.073 nan 4.420 nan 0.000 0.272 59 P C 0.239 177.396 177.300 -0.238 0.000 1.223 59 P CA -0.074 62.737 63.100 -0.481 0.000 0.784 59 P CB 0.881 32.133 31.700 -0.747 0.000 0.923 60 S N 1.192 116.783 115.700 -0.182 0.000 2.336 60 S HA -0.067 4.403 4.470 0.000 0.000 0.214 60 S C 0.857 175.376 174.600 -0.134 0.000 1.032 60 S CA 1.165 59.299 58.200 -0.111 0.000 1.001 60 S CB -0.579 62.579 63.200 -0.069 0.000 0.953 60 S HN 0.679 nan 8.310 nan 0.000 0.430 61 N N 0.956 119.555 118.700 -0.168 0.000 2.404 61 N HA 0.338 5.079 4.740 0.000 0.000 0.297 61 N C -2.482 172.875 175.510 -0.256 0.000 1.163 61 N CA -2.294 50.640 53.050 -0.193 0.000 0.864 61 N CB 0.022 38.389 38.487 -0.201 0.000 1.247 61 N HN 0.003 nan 8.380 nan 0.000 0.510 62 P HA -0.144 nan 4.420 nan 0.000 0.226 62 P C 0.688 177.797 177.300 -0.319 0.000 1.153 62 P CA 1.266 64.216 63.100 -0.249 0.000 0.777 62 P CB 0.403 31.991 31.700 -0.186 0.000 0.794 63 Q N 0.739 120.276 119.800 -0.438 0.000 2.046 63 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 63 Q C 1.998 177.407 176.000 -0.985 0.000 0.975 63 Q CA 1.075 56.388 55.803 -0.817 0.000 0.836 63 Q CB -1.019 27.140 28.738 -0.966 0.000 0.896 63 Q HN 0.249 nan 8.270 nan 0.000 0.428 64 E N 1.073 120.919 120.200 -0.590 0.000 2.219 64 E HA -0.213 4.137 4.350 0.000 0.000 0.198 64 E C 1.970 178.550 176.600 -0.034 0.000 0.998 64 E CA 1.054 57.353 56.400 -0.167 0.000 0.818 64 E CB -0.128 29.534 29.700 -0.064 0.000 0.741 64 E HN 0.540 nan 8.360 nan 0.000 0.477 65 A N 1.515 124.267 122.820 -0.112 0.000 1.898 65 A HA -0.125 4.195 4.320 0.000 0.000 0.214 65 A C 1.831 179.505 177.584 0.150 0.000 1.183 65 A CA 0.885 52.994 52.037 0.120 0.000 0.622 65 A CB -0.190 18.827 19.000 0.028 0.000 0.824 65 A HN 0.111 nan 8.150 nan 0.000 0.444 66 N N -0.390 118.298 118.700 -0.020 0.000 2.166 66 N HA -0.167 4.573 4.740 0.000 0.000 0.186 66 N C 1.449 177.105 175.510 0.243 0.000 1.019 66 N CA 1.308 54.396 53.050 0.063 0.000 0.856 66 N CB -0.457 38.009 38.487 -0.035 0.000 0.993 66 N HN 0.680 nan 8.380 nan 0.000 0.426 67 W N 2.097 123.483 121.300 0.144 0.000 2.338 67 W HA 0.011 4.671 4.660 0.000 0.000 0.304 67 W C 1.979 178.638 176.519 0.233 0.000 1.212 67 W CA 0.392 57.834 57.345 0.161 0.000 1.264 67 W CB -1.271 28.271 29.460 0.136 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.250 119.230 118.700 0.466 0.000 2.069 68 N HA -0.210 4.530 4.740 0.000 0.000 0.191 68 N C 1.726 177.631 175.510 0.659 0.000 1.031 68 N CA 1.771 55.101 53.050 0.466 0.000 0.852 68 N CB -0.944 37.715 38.487 0.287 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.881 120.979 119.800 0.497 0.000 2.050 69 Q HA -0.154 4.187 4.340 0.000 0.000 0.202 69 Q C 1.914 178.149 176.000 0.392 0.000 0.980 69 Q CA 1.481 57.532 55.803 0.412 0.000 0.840 69 Q CB 0.027 28.931 28.738 0.278 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.736 119.289 119.800 0.376 0.000 2.112 70 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 70 Q C 2.093 178.333 176.000 0.401 0.000 0.987 70 Q CA 1.872 57.893 55.803 0.364 0.000 0.858 70 Q CB -0.187 28.775 28.738 0.374 0.000 0.905 70 Q HN 0.387 nan 8.270 nan 0.000 0.420 71 T N 0.958 115.784 114.554 0.455 0.000 2.708 71 T HA -0.166 4.184 4.350 0.000 0.000 0.266 71 T C 1.382 176.304 174.700 0.369 0.000 1.037 71 T CA 1.198 63.558 62.100 0.433 0.000 1.146 71 T CB -0.444 68.713 68.868 0.481 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.940 123.013 119.950 0.204 0.000 2.126 72 F HA -0.194 4.333 4.527 0.000 0.000 0.299 72 F C 2.082 177.782 175.800 -0.166 0.000 1.096 72 F CA 1.249 59.061 58.000 -0.314 0.000 1.255 72 F CB -0.343 38.202 39.000 -0.758 0.000 0.997 72 F HN 0.088 nan 8.300 nan 0.000 0.479 73 N N -0.453 118.331 118.700 0.140 0.000 2.106 73 N HA -0.256 4.484 4.740 0.000 0.000 0.188 73 N C 1.815 177.316 175.510 -0.015 0.000 1.029 73 N CA 1.715 54.794 53.050 0.047 0.000 0.848 73 N CB -1.350 37.221 38.487 0.140 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.030 122.278 120.300 -0.087 0.000 2.151 74 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 74 Y C 2.106 177.920 175.900 -0.144 0.000 1.166 74 Y CA 1.474 59.464 58.100 -0.184 0.000 1.163 74 Y CB -0.444 37.714 38.460 -0.503 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.531 120.576 121.223 -0.194 0.000 1.988 75 L HA -0.246 4.094 4.340 0.000 0.000 0.207 75 L C 2.631 179.260 176.870 -0.403 0.000 1.071 75 L CA 1.384 55.987 54.840 -0.394 0.000 0.744 75 L CB -0.964 40.869 42.059 -0.376 0.000 0.893 75 L HN 0.294 nan 8.230 nan 0.000 0.433 76 L N 0.343 121.246 121.223 -0.533 0.000 2.064 76 L HA -0.304 4.036 4.340 0.000 0.000 0.216 76 L C 2.957 179.663 176.870 -0.275 0.000 1.077 76 L CA 2.090 56.660 54.840 -0.449 0.000 0.766 76 L CB -0.429 41.382 42.059 -0.414 0.000 0.890 76 L HN 0.518 nan 8.230 nan 0.000 0.435 77 S N -1.716 113.838 115.700 -0.243 0.000 2.419 77 S HA -0.259 4.211 4.470 0.000 0.000 0.235 77 S C 1.481 175.876 174.600 -0.342 0.000 1.019 77 S CA 1.472 59.517 58.200 -0.260 0.000 0.982 77 S CB -0.675 62.354 63.200 -0.285 0.000 0.789 77 S HN 0.579 nan 8.310 nan 0.000 0.490 78 H N 0.249 119.095 119.070 -0.373 0.000 2.539 78 H HA 0.399 4.955 4.556 0.000 0.000 0.267 78 H C -0.082 175.079 175.328 -0.279 0.000 0.982 78 H CA -0.154 55.683 56.048 -0.352 0.000 1.146 78 H CB 0.037 29.505 29.762 -0.490 0.000 1.382 78 H HN 0.327 nan 8.280 nan 0.000 0.577 79 I N 1.212 121.686 120.570 -0.160 0.000 2.347 79 I HA 0.178 4.348 4.170 0.000 0.000 0.294 79 I C 1.275 177.321 176.117 -0.119 0.000 1.090 79 I CA 0.656 61.867 61.300 -0.148 0.000 1.314 79 I CB 0.219 38.119 38.000 -0.167 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.754 113.495 108.800 -0.098 0.000 2.705 80 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 80 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 80 G C 0.455 175.313 174.900 -0.071 0.000 1.015 80 G CA 0.103 45.156 45.100 -0.079 0.000 0.743 80 G HN 0.610 nan 8.290 nan 0.000 0.476 81 S N 1.876 117.527 115.700 -0.082 0.000 2.572 81 S HA 0.502 4.973 4.470 0.000 0.000 0.279 81 S C -0.521 174.050 174.600 -0.049 0.000 1.341 81 S CA -0.039 58.124 58.200 -0.061 0.000 1.043 81 S CB 1.408 64.574 63.200 -0.056 0.000 0.887 81 S HN 0.094 nan 8.310 nan 0.000 0.516 82 P HA 0.071 nan 4.420 nan 0.000 0.239 82 P C 0.329 177.618 177.300 -0.019 0.000 1.184 82 P CA 0.606 63.694 63.100 -0.021 0.000 0.760 82 P CB -0.022 31.675 31.700 -0.006 0.000 0.884 83 N N -0.464 118.223 118.700 -0.022 0.000 2.368 83 N HA 0.074 4.814 4.740 0.000 0.000 0.178 83 N C 1.697 177.134 175.510 -0.121 0.000 1.076 83 N CA 0.652 53.687 53.050 -0.026 0.000 0.889 83 N CB -0.230 38.286 38.487 0.049 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.659 124.387 122.820 -0.154 0.000 1.944 84 A HA -0.261 4.059 4.320 0.000 0.000 0.222 84 A C 2.273 179.721 177.584 -0.226 0.000 1.237 84 A CA 2.495 54.392 52.037 -0.233 0.000 0.668 84 A CB -0.814 18.078 19.000 -0.180 0.000 0.830 84 A HN 0.344 nan 8.150 nan 0.000 0.471 85 A N -1.325 121.409 122.820 -0.143 0.000 2.072 85 A HA -0.032 4.288 4.320 0.000 0.000 0.216 85 A C 1.801 179.322 177.584 -0.105 0.000 1.156 85 A CA 1.175 53.140 52.037 -0.120 0.000 0.701 85 A CB -0.388 18.566 19.000 -0.077 0.000 0.816 85 A HN 0.560 nan 8.150 nan 0.000 0.458 86 N N -0.676 117.969 118.700 -0.091 0.000 2.396 86 N HA -0.038 4.702 4.740 0.000 0.000 0.180 86 N C 1.441 176.901 175.510 -0.083 0.000 1.028 86 N CA 0.979 54.011 53.050 -0.031 0.000 0.893 86 N CB -0.219 38.289 38.487 0.036 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.356 119.062 119.600 -0.303 0.000 2.618 87 M HA 0.088 4.568 4.480 0.000 0.000 0.240 87 M C 0.485 176.592 176.300 -0.321 0.000 1.123 87 M CA 0.366 55.299 55.300 -0.613 0.000 1.060 87 M CB 0.242 32.220 32.600 -1.037 0.000 1.535 87 M HN 0.212 nan 8.290 nan 0.000 0.507 88 G N 1.466 110.144 108.800 -0.204 0.000 2.132 88 G HA2 -0.221 3.739 3.960 0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 0.000 0.000 0.234 88 G C -0.221 174.556 174.900 -0.206 0.000 0.989 88 G CA -0.043 44.968 45.100 -0.147 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.349 122.413 121.223 -0.264 0.000 2.325 89 L HA 0.831 5.171 4.340 0.000 0.000 0.278 89 L C 0.467 177.226 176.870 -0.185 0.000 1.023 89 L CA 0.243 54.925 54.840 -0.263 0.000 0.811 89 L CB 1.991 43.830 42.059 -0.367 0.000 1.249 89 L HN 0.519 nan 8.230 nan 0.000 0.431 90 T N 1.031 115.496 114.554 -0.147 0.000 2.977 90 T HA 0.420 4.770 4.350 0.000 0.000 0.345 90 T C -2.949 171.704 174.700 -0.079 0.000 1.562 90 T CA -1.325 60.712 62.100 -0.106 0.000 1.090 90 T CB 1.728 70.554 68.868 -0.070 0.000 1.383 90 T HN 0.183 nan 8.240 nan 0.000 0.484 91 P HA 0.592 nan 4.420 nan 0.000 0.274 91 P C -1.047 176.259 177.300 0.009 0.000 1.231 91 P CA -0.526 62.555 63.100 -0.033 0.000 0.790 91 P CB 0.751 32.431 31.700 -0.033 0.000 0.951 92 V N 1.006 120.954 119.914 0.056 0.000 2.932 92 V HA 0.393 4.513 4.120 0.000 0.000 0.307 92 V C -0.359 175.766 176.094 0.052 0.000 1.147 92 V CA -0.523 61.824 62.300 0.078 0.000 0.951 92 V CB 2.247 34.194 31.823 0.207 0.000 1.031 92 V HN 0.404 nan 8.190 nan 0.000 0.426 93 S N 1.085 116.703 115.700 -0.137 0.000 2.621 93 S HA 1.004 5.474 4.470 0.000 0.000 0.302 93 S C 0.164 174.116 174.600 -1.081 0.000 1.093 93 S CA -0.005 57.936 58.200 -0.431 0.000 1.017 93 S CB 1.996 65.057 63.200 -0.232 0.000 1.077 93 S HN 1.456 nan 8.310 nan 0.000 0.517 94 G N 0.344 108.048 108.800 -1.828 0.000 2.356 94 G HA2 0.486 4.446 3.960 0.000 0.000 0.294 94 G HA3 0.486 4.446 3.960 0.000 0.000 0.294 94 G C -2.428 171.483 174.900 -1.648 0.000 1.423 94 G CA -0.745 43.011 45.100 -2.239 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.422 120.341 120.300 -0.635 0.000 2.361 95 Y HA 0.544 5.094 4.550 0.000 0.000 0.332 95 Y C 0.595 176.450 175.900 -0.074 0.000 1.101 95 Y CA -0.910 57.031 58.100 -0.266 0.000 1.137 95 Y CB 1.747 39.931 38.460 -0.459 0.000 1.207 95 Y HN 0.247 nan 8.280 nan 0.000 0.463 96 N N 3.917 122.643 118.700 0.043 0.000 2.518 96 N HA 0.372 5.112 4.740 0.000 0.000 0.254 96 N C -1.403 173.792 175.510 -0.524 0.000 0.979 96 N CA -0.322 52.623 53.050 -0.174 0.000 0.930 96 N CB 1.253 39.673 38.487 -0.111 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.575 123.435 121.223 -0.604 0.000 2.325 97 L HA 0.597 4.937 4.340 0.000 0.000 0.279 97 L C -0.491 176.011 176.870 -0.613 0.000 1.054 97 L CA -0.514 53.991 54.840 -0.558 0.000 0.804 97 L CB 0.587 42.178 42.059 -0.782 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.175 120.161 119.950 0.061 0.000 2.620 98 F HA 0.472 4.999 4.527 0.000 0.000 0.320 98 F C 0.797 176.739 175.800 0.238 0.000 1.069 98 F CA -0.826 57.245 58.000 0.118 0.000 0.953 98 F CB 1.794 40.789 39.000 -0.007 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.204 120.926 120.500 0.369 0.000 2.334 99 R HA 0.195 4.535 4.340 0.000 0.000 0.216 99 R C -0.781 175.599 176.300 0.133 0.000 0.905 99 R CA 0.237 56.450 56.100 0.188 0.000 1.064 99 R CB 0.278 30.634 30.300 0.093 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.508 100 E N -2.123 118.158 120.200 0.135 0.000 2.403 100 E HA 0.329 4.679 4.350 0.000 0.000 0.280 100 E C -1.651 174.801 176.600 -0.246 0.000 1.101 100 E CA -0.994 55.407 56.400 0.002 0.000 0.856 100 E CB 0.385 30.061 29.700 -0.040 0.000 1.303 100 E HN -0.026 nan 8.360 nan 0.000 0.441 101 A N 0.955 123.521 122.820 -0.423 0.000 2.531 101 A HA 0.478 4.798 4.320 0.000 0.000 0.236 101 A C -0.262 176.802 177.584 -0.866 0.000 1.062 101 A CA 0.062 51.458 52.037 -1.068 0.000 0.760 101 A CB 0.389 19.061 19.000 -0.547 0.000 0.995 101 A HN 0.413 nan 8.150 nan 0.000 0.501 102 V N 4.471 123.705 119.914 -1.134 0.000 2.932 102 V HA 0.448 4.568 4.120 0.000 0.000 0.307 102 V C -2.279 173.652 176.094 -0.272 0.000 1.147 102 V CA -1.157 60.764 62.300 -0.633 0.000 0.951 102 V CB 2.373 33.604 31.823 -0.986 0.000 1.031 102 V HN 0.955 nan 8.190 nan 0.000 0.426 103 P HA 0.183 nan 4.420 nan 0.000 0.269 103 P C -0.868 176.453 177.300 0.035 0.000 1.215 103 P CA -0.238 62.838 63.100 -0.040 0.000 0.780 103 P CB 0.490 32.151 31.700 -0.066 0.000 0.898 104 D N 2.456 122.806 120.400 -0.083 0.000 2.443 104 D HA 0.116 4.756 4.640 0.000 0.000 0.239 104 D C -1.785 174.120 176.300 -0.658 0.000 1.136 104 D CA -0.718 53.014 54.000 -0.447 0.000 0.879 104 D CB -0.575 39.909 40.800 -0.526 0.000 1.195 104 D HN 0.313 nan 8.370 nan 0.000 0.443 105 P HA -0.005 nan 4.420 nan 0.000 0.274 105 P C 0.460 177.124 177.300 -1.060 0.000 1.231 105 P CA -0.280 62.056 63.100 -1.274 0.000 0.790 105 P CB 0.315 30.439 31.700 -2.627 0.000 0.951 106 Y N 1.218 121.136 120.300 -0.636 0.000 2.333 106 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 106 Y C 1.776 177.516 175.900 -0.266 0.000 1.144 106 Y CA 0.514 58.408 58.100 -0.344 0.000 1.228 106 Y CB -1.198 37.188 38.460 -0.123 0.000 0.985 106 Y HN 0.402 nan 8.280 nan 0.000 0.542 107 W N 3.516 124.380 121.300 -0.728 0.000 3.180 107 W HA 0.169 4.829 4.660 0.000 0.000 0.254 107 W C 1.578 177.859 176.519 -0.396 0.000 1.318 107 W CA 0.316 57.365 57.345 -0.493 0.000 1.608 107 W CB -0.575 28.603 29.460 -0.469 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.452 121.403 120.400 -0.748 0.000 2.144 108 K HA -0.270 4.050 4.320 0.000 0.000 0.209 108 K C 0.882 177.266 176.600 -0.361 0.000 1.047 108 K CA 2.383 58.083 56.287 -0.979 0.000 0.927 108 K CB -0.581 30.942 32.500 -1.628 0.000 0.716 108 K HN -0.061 nan 8.250 nan 0.000 0.454 109 D N -0.157 120.103 120.400 -0.233 0.000 2.339 109 D HA 0.083 4.723 4.640 0.000 0.000 0.217 109 D C 1.589 177.833 176.300 -0.094 0.000 1.050 109 D CA 0.473 54.406 54.000 -0.111 0.000 0.856 109 D CB 0.158 40.905 40.800 -0.088 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.461 119.992 119.600 -0.115 0.000 2.288 110 M HA -0.029 4.451 4.480 0.000 0.000 0.266 110 M C 1.083 176.956 176.300 -0.712 0.000 1.072 110 M CA 0.505 55.630 55.300 -0.292 0.000 1.132 110 M CB 0.421 32.910 32.600 -0.186 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.678 118.953 119.914 -0.472 0.000 3.336 111 V HA 0.338 4.458 4.120 0.000 0.000 0.304 111 V C -0.015 176.018 176.094 -0.102 0.000 1.073 111 V CA -1.212 60.797 62.300 -0.485 0.000 1.074 111 V CB 0.496 32.295 31.823 -0.040 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.310 123.565 121.223 0.053 0.000 2.290 112 L HA 0.614 4.954 4.340 0.000 0.000 0.284 112 L C 1.301 178.248 176.870 0.128 0.000 1.078 112 L CA 0.325 55.228 54.840 0.106 0.000 0.815 112 L CB 0.562 42.699 42.059 0.131 0.000 1.162 112 L HN 1.218 nan 8.230 nan 0.000 0.435 113 G N 2.753 111.628 108.800 0.124 0.000 2.176 113 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 113 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 113 G C 0.064 175.062 174.900 0.163 0.000 1.024 113 G CA -0.282 44.901 45.100 0.138 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.446 121.431 119.950 0.057 0.000 2.629 114 F HA 0.443 4.970 4.527 0.000 0.000 0.377 114 F C 0.999 176.821 175.800 0.038 0.000 1.101 114 F CA 0.996 59.017 58.000 0.036 0.000 1.301 114 F CB 0.478 39.428 39.000 -0.083 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.889 123.961 120.500 -0.713 0.000 2.709 115 R HA 0.404 4.744 4.340 0.000 0.000 0.270 115 R C -1.997 174.081 176.300 -0.370 0.000 1.038 115 R CA -1.253 54.664 56.100 -0.306 0.000 0.872 115 R CB 0.920 31.166 30.300 -0.090 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.046 122.368 120.400 -0.130 0.000 2.218 116 K HA 0.317 4.637 4.320 0.000 0.000 0.276 116 K C -0.156 176.420 176.600 -0.040 0.000 1.022 116 K CA -0.581 55.677 56.287 -0.049 0.000 0.946 116 K CB 0.853 33.340 32.500 -0.022 0.000 1.000 116 K HN 0.338 nan 8.250 nan 0.000 0.468 117 L N 1.850 123.063 121.223 -0.017 0.000 2.452 117 L HA 0.090 4.430 4.340 0.000 0.000 0.267 117 L C 1.172 178.046 176.870 0.006 0.000 1.188 117 L CA -0.217 54.650 54.840 0.046 0.000 0.821 117 L CB 0.452 42.590 42.059 0.131 0.000 1.102 117 L HN 0.780 nan 8.230 nan 0.000 0.470 118 T N -1.379 113.192 114.554 0.028 0.000 2.881 118 T HA 0.320 4.670 4.350 0.000 0.000 0.278 118 T C -1.924 172.802 174.700 0.043 0.000 0.982 118 T CA -1.783 60.328 62.100 0.018 0.000 0.989 118 T CB 1.603 70.474 68.868 0.006 0.000 1.058 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 P HA -0.019 nan 4.420 nan 0.000 0.215 119 P C 1.710 179.034 177.300 0.039 0.000 1.157 119 P CA 1.015 64.141 63.100 0.044 0.000 0.863 119 P CB 0.037 31.757 31.700 0.033 0.000 0.787 120 R N 0.081 120.593 120.500 0.021 0.000 2.103 120 R HA -0.172 4.168 4.340 0.000 0.000 0.242 120 R C 2.228 178.532 176.300 0.006 0.000 1.142 120 R CA 1.506 57.609 56.100 0.004 0.000 0.960 120 R CB -0.689 29.606 30.300 -0.009 0.000 0.858 120 R HN 0.397 nan 8.270 nan 0.000 0.439 121 E N 0.666 120.896 120.200 0.050 0.000 2.051 121 E HA -0.166 4.184 4.350 0.000 0.000 0.192 121 E C 2.162 178.857 176.600 0.157 0.000 0.991 121 E CA 0.953 57.420 56.400 0.112 0.000 0.799 121 E CB -0.148 29.683 29.700 0.218 0.000 0.748 121 E HN 0.286 nan 8.360 nan 0.000 0.449 122 L N 1.515 122.843 121.223 0.174 0.000 2.079 122 L HA -0.217 4.123 4.340 0.000 0.000 0.210 122 L C 1.775 178.739 176.870 0.156 0.000 1.081 122 L CA 0.950 55.926 54.840 0.227 0.000 0.752 122 L CB -0.409 41.744 42.059 0.157 0.000 0.896 122 L HN 0.105 nan 8.230 nan 0.000 0.433 123 D N -0.458 119.971 120.400 0.047 0.000 2.350 123 D HA -0.162 4.478 4.640 0.000 0.000 0.216 123 D C 2.171 178.396 176.300 -0.126 0.000 0.968 123 D CA 0.911 54.906 54.000 -0.010 0.000 0.894 123 D CB -0.046 40.743 40.800 -0.018 0.000 0.909 123 D HN 0.430 nan 8.370 nan 0.000 0.520 124 M N -0.443 118.981 119.600 -0.294 0.000 2.374 124 M HA -0.077 4.404 4.480 0.000 0.000 0.264 124 M C -0.038 175.666 176.300 -0.993 0.000 1.067 124 M CA 1.036 55.877 55.300 -0.765 0.000 1.103 124 M CB 0.073 31.939 32.600 -1.222 0.000 1.402 124 M HN -0.118 nan 8.290 nan 0.000 0.444 125 F N -0.578 119.338 119.950 -0.056 0.000 2.564 125 F HA 0.310 4.838 4.527 0.000 0.000 0.361 125 F C -1.659 174.205 175.800 0.108 0.000 1.161 125 F CA -2.661 55.340 58.000 0.001 0.000 1.198 125 F CB -0.215 38.750 39.000 -0.057 0.000 1.424 125 F HN -0.121 nan 8.300 nan 0.000 0.517 126 P HA -0.307 nan 4.420 nan 0.000 0.218 126 P C 1.289 178.662 177.300 0.123 0.000 1.132 126 P CA 1.859 65.027 63.100 0.114 0.000 0.968 126 P CB 0.452 32.186 31.700 0.057 0.000 0.783 127 D N -1.738 118.719 120.400 0.095 0.000 2.149 127 D HA -0.114 4.526 4.640 0.000 0.000 0.198 127 D C 0.784 176.960 176.300 -0.207 0.000 0.990 127 D CA 0.777 54.682 54.000 -0.160 0.000 0.839 127 D CB -0.648 39.871 40.800 -0.469 0.000 0.948 127 D HN 0.229 nan 8.370 nan 0.000 0.460 128 Y N -0.029 120.319 120.300 0.081 0.000 2.546 128 Y HA 0.027 4.577 4.550 0.000 0.000 0.351 128 Y C 1.926 177.890 175.900 0.106 0.000 1.266 128 Y CA 0.420 58.571 58.100 0.085 0.000 1.487 128 Y CB 0.484 38.975 38.460 0.052 0.000 1.365 128 Y HN -0.200 nan 8.280 nan 0.000 0.642 129 R N 0.240 120.900 120.500 0.267 0.000 2.539 129 R HA 0.137 4.477 4.340 0.000 0.000 0.342 129 R C -1.380 175.095 176.300 0.292 0.000 0.941 129 R CA -0.120 56.113 56.100 0.222 0.000 1.146 129 R CB 0.510 30.911 30.300 0.167 0.000 1.541 129 R HN 0.746 nan 8.270 nan 0.000 0.525 130 Y N -0.641 119.766 120.300 0.178 0.000 2.624 130 Y HA 0.537 5.087 4.550 0.000 0.000 0.334 130 Y C -0.882 175.138 175.900 0.199 0.000 1.155 130 Y CA -0.356 57.841 58.100 0.161 0.000 1.046 130 Y CB 1.908 40.437 38.460 0.116 0.000 1.316 130 Y HN 0.129 nan 8.280 nan 0.000 0.457 131 G N 1.192 109.824 108.800 -0.280 0.000 2.320 131 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 131 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 131 G C -2.399 172.473 174.900 -0.047 0.000 1.306 131 G CA -0.829 44.240 45.100 -0.052 0.000 0.836 131 G HN 0.546 nan 8.290 nan 0.000 0.517 132 W N -1.229 120.117 121.300 0.077 0.000 2.967 132 W HA 0.833 5.493 4.660 0.000 0.000 0.342 132 W C -1.274 175.192 176.519 -0.088 0.000 1.162 132 W CA -1.669 55.607 57.345 -0.116 0.000 1.085 132 W CB 1.474 30.855 29.460 -0.132 0.000 1.460 132 W HN 0.507 nan 8.180 nan 0.000 0.584 133 F N 2.175 122.038 119.950 -0.146 0.000 2.591 133 F HA 0.548 5.075 4.527 0.000 0.000 0.309 133 F C -0.846 174.816 175.800 -0.230 0.000 1.098 133 F CA -0.726 57.124 58.000 -0.251 0.000 0.937 133 F CB 1.454 40.271 39.000 -0.304 0.000 1.250 133 F HN 0.533 nan 8.300 nan 0.000 0.447 134 N N 0.842 119.116 118.700 -0.710 0.000 3.348 134 N HA 0.504 5.244 4.740 0.000 0.000 0.233 134 N C -2.177 173.151 175.510 -0.303 0.000 1.440 134 N CA -1.015 51.923 53.050 -0.187 0.000 0.887 134 N CB 1.900 40.487 38.487 0.167 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.133 114.680 114.554 -0.011 0.000 2.888 135 T HA 0.787 5.137 4.350 0.000 0.000 0.284 135 T C -0.566 174.228 174.700 0.157 0.000 1.017 135 T CA -0.469 61.647 62.100 0.027 0.000 1.022 135 T CB 1.425 70.338 68.868 0.076 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.052 116.874 115.700 0.204 0.000 3.070 136 S HA 0.778 5.248 4.470 0.000 0.000 0.320 136 S C -1.908 172.788 174.600 0.160 0.000 1.215 136 S CA -0.738 57.624 58.200 0.271 0.000 0.956 136 S CB 0.385 63.765 63.200 0.300 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.294 122.600 121.223 0.138 0.000 2.309 137 L HA 0.700 5.040 4.340 0.000 0.000 0.261 137 L C -0.982 175.914 176.870 0.043 0.000 1.021 137 L CA -0.885 53.956 54.840 0.002 0.000 0.823 137 L CB 1.832 43.787 42.059 -0.174 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.275 122.832 120.570 -0.023 0.000 2.466 138 I HA 0.317 4.487 4.170 0.000 0.000 0.289 138 I C -1.452 174.610 176.117 -0.092 0.000 1.026 138 I CA -0.610 60.675 61.300 -0.025 0.000 1.078 138 I CB 2.512 40.500 38.000 -0.020 0.000 1.249 138 I HN 0.268 nan 8.210 nan 0.000 0.429 139 L N 7.632 128.799 121.223 -0.092 0.000 2.401 139 L HA 0.391 4.731 4.340 0.000 0.000 0.263 139 L C -0.183 176.615 176.870 -0.119 0.000 1.004 139 L CA -0.238 54.486 54.840 -0.194 0.000 0.881 139 L CB 1.278 43.190 42.059 -0.245 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.756 122.899 120.200 -0.095 0.000 2.324 140 E HA 0.313 4.663 4.350 0.000 0.000 0.271 140 E C 1.011 177.617 176.600 0.009 0.000 1.028 140 E CA 0.544 56.918 56.400 -0.043 0.000 0.890 140 E CB 1.136 30.808 29.700 -0.047 0.000 1.004 140 E HN 0.809 nan 8.360 nan 0.000 0.431 141 G N 5.334 114.144 108.800 0.016 0.000 2.587 141 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 141 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 141 G C 1.479 176.422 174.900 0.072 0.000 1.240 141 G CA 0.532 45.666 45.100 0.056 0.000 0.794 141 G HN 0.551 nan 8.290 nan 0.000 0.580 142 R N 0.878 121.390 120.500 0.021 0.000 2.096 142 R HA -0.086 4.254 4.340 0.000 0.000 0.240 142 R C 2.508 178.841 176.300 0.056 0.000 1.139 142 R CA 2.110 58.223 56.100 0.021 0.000 0.952 142 R CB -0.731 29.552 30.300 -0.027 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.012 119.420 120.400 0.054 0.000 2.002 143 K HA -0.195 4.125 4.320 0.000 0.000 0.209 143 K C 2.168 178.874 176.600 0.177 0.000 1.048 143 K CA 1.524 57.860 56.287 0.082 0.000 0.930 143 K CB -0.478 32.044 32.500 0.037 0.000 0.714 143 K HN 0.075 nan 8.250 nan 0.000 0.438 144 Y N 1.726 122.035 120.300 0.015 0.000 2.193 144 Y HA -0.251 4.299 4.550 0.000 0.000 0.285 144 Y C 1.653 177.647 175.900 0.157 0.000 1.166 144 Y CA 1.413 59.550 58.100 0.060 0.000 1.181 144 Y CB -0.369 38.075 38.460 -0.027 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.442 120.870 121.223 0.149 0.000 1.994 145 L HA -0.308 4.033 4.340 0.000 0.000 0.208 145 L C 2.519 179.437 176.870 0.079 0.000 1.071 145 L CA 1.915 56.798 54.840 0.071 0.000 0.745 145 L CB -0.766 41.348 42.059 0.091 0.000 0.892 145 L HN 0.265 nan 8.230 nan 0.000 0.431 146 Q N -1.172 118.686 119.800 0.096 0.000 2.096 146 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 146 Q C 1.984 178.047 176.000 0.105 0.000 0.982 146 Q CA 2.182 58.025 55.803 0.066 0.000 0.850 146 Q CB -0.389 28.387 28.738 0.065 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.576 122.872 121.300 -0.006 0.000 2.353 147 W HA -0.169 4.491 4.660 0.000 0.000 0.319 147 W C 1.811 178.317 176.519 -0.023 0.000 1.207 147 W CA 1.305 58.654 57.345 0.007 0.000 1.291 147 W CB -0.419 29.088 29.460 0.078 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.074 121.223 121.223 0.123 0.000 2.043 148 L HA -0.337 4.003 4.340 0.000 0.000 0.212 148 L C 2.414 179.227 176.870 -0.095 0.000 1.075 148 L CA 2.090 56.889 54.840 -0.069 0.000 0.752 148 L CB -1.404 40.602 42.059 -0.089 0.000 0.891 148 L HN 0.013 nan 8.230 nan 0.000 0.432 149 T N -0.853 113.665 114.554 -0.059 0.000 2.652 149 T HA -0.212 4.138 4.350 0.000 0.000 0.267 149 T C 1.716 176.280 174.700 -0.227 0.000 1.039 149 T CA 1.601 63.613 62.100 -0.147 0.000 1.153 149 T CB -0.222 68.497 68.868 -0.248 0.000 0.863 149 T HN 0.425 nan 8.240 nan 0.000 0.428 150 E N 0.598 120.662 120.200 -0.227 0.000 2.058 150 E HA -0.160 4.190 4.350 0.000 0.000 0.194 150 E C 2.623 179.060 176.600 -0.272 0.000 0.997 150 E CA 0.921 57.179 56.400 -0.237 0.000 0.801 150 E CB -0.129 29.454 29.700 -0.194 0.000 0.746 150 E HN 0.139 nan 8.360 nan 0.000 0.450 151 R N 0.865 121.119 120.500 -0.410 0.000 2.094 151 R HA -0.138 4.202 4.340 0.000 0.000 0.239 151 R C 2.379 178.539 176.300 -0.233 0.000 1.137 151 R CA 1.193 57.049 56.100 -0.408 0.000 0.943 151 R CB -0.947 28.972 30.300 -0.634 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.432 120.701 121.223 -0.150 0.000 2.012 152 L HA -0.243 4.097 4.340 0.000 0.000 0.210 152 L C 2.241 179.089 176.870 -0.036 0.000 1.073 152 L CA 1.934 56.741 54.840 -0.055 0.000 0.748 152 L CB -0.817 41.352 42.059 0.182 0.000 0.891 152 L HN 0.286 nan 8.230 nan 0.000 0.431 153 T N -0.509 114.024 114.554 -0.035 0.000 2.665 153 T HA -0.235 4.115 4.350 0.000 0.000 0.268 153 T C 1.686 176.341 174.700 -0.075 0.000 1.035 153 T CA 1.787 63.850 62.100 -0.061 0.000 1.151 153 T CB -0.266 68.501 68.868 -0.167 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.703 120.839 120.200 -0.107 0.000 2.153 154 E HA -0.080 4.270 4.350 0.000 0.000 0.194 154 E C 2.248 178.807 176.600 -0.068 0.000 0.988 154 E CA 0.726 57.075 56.400 -0.085 0.000 0.811 154 E CB -0.149 29.492 29.700 -0.098 0.000 0.746 154 E HN 0.392 nan 8.360 nan 0.000 0.466 155 R N -0.124 120.305 120.500 -0.119 0.000 2.323 155 R HA 0.035 4.376 4.340 0.000 0.000 0.198 155 R C 0.952 177.209 176.300 -0.073 0.000 0.988 155 R CA 0.502 56.513 56.100 -0.149 0.000 1.041 155 R CB 0.152 30.185 30.300 -0.446 0.000 0.926 155 R HN 0.268 nan 8.270 nan 0.000 0.476 156 G N 0.637 109.417 108.800 -0.034 0.000 2.137 156 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 156 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 156 G C 0.077 175.002 174.900 0.042 0.000 1.002 156 G CA -0.082 45.038 45.100 0.034 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.802 120.716 119.914 0.000 0.000 2.583 157 V HA 0.364 4.484 4.120 0.000 0.000 0.287 157 V C 0.841 176.982 176.094 0.079 0.000 1.051 157 V CA -0.031 62.271 62.300 0.004 0.000 1.010 157 V CB 1.451 33.228 31.823 -0.075 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.978 124.393 120.400 0.024 0.000 2.130 158 K HA 0.558 4.878 4.320 0.000 0.000 0.268 158 K C -1.219 175.269 176.600 -0.187 0.000 0.983 158 K CA -0.349 55.927 56.287 -0.018 0.000 0.893 158 K CB 1.334 33.816 32.500 -0.029 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.796 121.450 119.950 -0.494 0.000 2.458 159 F HA 0.495 5.022 4.527 0.000 0.000 0.330 159 F C -0.329 175.050 175.800 -0.702 0.000 1.082 159 F CA -0.732 57.064 58.000 -0.341 0.000 0.995 159 F CB 0.893 39.716 39.000 -0.296 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.686 122.918 119.950 0.469 0.000 2.573 160 F HA 0.375 4.902 4.527 0.000 0.000 0.316 160 F C -0.762 175.273 175.800 0.393 0.000 1.148 160 F CA -0.953 57.248 58.000 0.335 0.000 0.940 160 F CB 1.513 40.654 39.000 0.236 0.000 1.214 160 F HN 0.108 nan 8.300 nan 0.000 0.448 161 L N 5.456 126.961 121.223 0.470 0.000 2.385 161 L HA 0.490 4.830 4.340 0.000 0.000 0.285 161 L C -0.482 176.478 176.870 0.149 0.000 1.125 161 L CA 0.170 55.261 54.840 0.418 0.000 0.890 161 L CB -0.739 41.505 42.059 0.308 0.000 1.251 161 L HN 0.612 nan 8.230 nan 0.000 0.445 162 R N 3.402 123.928 120.500 0.043 0.000 2.740 162 R HA 0.408 4.748 4.340 0.000 0.000 0.273 162 R C -1.084 175.145 176.300 -0.119 0.000 0.998 162 R CA -1.008 55.026 56.100 -0.110 0.000 0.900 162 R CB 1.936 32.032 30.300 -0.340 0.000 1.223 162 R HN 0.349 nan 8.270 nan 0.000 0.466 163 K N 2.234 122.553 120.400 -0.134 0.000 2.268 163 K HA 0.257 4.577 4.320 0.000 0.000 0.276 163 K C -0.560 175.965 176.600 -0.126 0.000 1.080 163 K CA -0.402 55.805 56.287 -0.134 0.000 0.910 163 K CB 1.033 33.448 32.500 -0.142 0.000 1.163 163 K HN 0.300 nan 8.250 nan 0.000 0.465 164 V N 4.285 124.141 119.914 -0.096 0.000 2.811 164 V HA -0.002 4.118 4.120 0.000 0.000 0.302 164 V C 1.001 177.015 176.094 -0.133 0.000 1.063 164 V CA 0.277 62.524 62.300 -0.088 0.000 1.088 164 V CB 1.365 33.169 31.823 -0.032 0.000 0.982 164 V HN 0.905 nan 8.190 nan 0.000 0.485 165 E N 1.529 121.644 120.200 -0.141 0.000 2.332 165 E HA 0.147 4.497 4.350 0.000 0.000 0.202 165 E C 0.334 176.823 176.600 -0.186 0.000 0.877 165 E CA 0.601 56.911 56.400 -0.151 0.000 0.979 165 E CB 1.070 30.695 29.700 -0.125 0.000 0.969 165 E HN 0.792 nan 8.360 nan 0.000 0.495 166 S N -0.866 114.713 115.700 -0.201 0.000 2.537 166 S HA 0.329 4.799 4.470 0.000 0.000 0.270 166 S C 0.149 174.621 174.600 -0.213 0.000 1.142 166 S CA -0.690 57.368 58.200 -0.236 0.000 0.870 166 S CB 0.312 63.415 63.200 -0.162 0.000 1.112 166 S HN -0.108 nan 8.310 nan 0.000 0.466 167 F N 1.360 121.305 119.950 -0.008 0.000 2.202 167 F HA 0.012 4.539 4.527 0.000 0.000 0.301 167 F C 2.582 178.276 175.800 -0.177 0.000 1.082 167 F CA 1.656 59.663 58.000 0.011 0.000 1.313 167 F CB -0.501 38.602 39.000 0.171 0.000 1.024 167 F HN 0.912 nan 8.300 nan 0.000 0.495 168 E N 0.575 120.579 120.200 -0.326 0.000 2.033 168 E HA -0.322 4.028 4.350 0.000 0.000 0.199 168 E C 2.264 178.591 176.600 -0.456 0.000 1.011 168 E CA 1.738 57.507 56.400 -1.052 0.000 0.815 168 E CB -0.268 28.793 29.700 -1.065 0.000 0.755 168 E HN 0.551 nan 8.360 nan 0.000 0.451 169 E N -0.125 119.916 120.200 -0.264 0.000 2.045 169 E HA -0.255 4.095 4.350 0.000 0.000 0.212 169 E C 2.116 178.665 176.600 -0.084 0.000 1.039 169 E CA 2.255 58.564 56.400 -0.151 0.000 0.860 169 E CB -0.153 29.476 29.700 -0.118 0.000 0.776 169 E HN 0.219 nan 8.360 nan 0.000 0.467 170 V N 0.997 120.901 119.914 -0.016 0.000 2.469 170 V HA -0.276 3.844 4.120 0.000 0.000 0.251 170 V C 2.359 178.471 176.094 0.030 0.000 1.064 170 V CA 1.832 64.168 62.300 0.060 0.000 1.066 170 V CB -0.747 31.157 31.823 0.136 0.000 0.667 170 V HN 0.501 nan 8.190 nan 0.000 0.461 171 A N -0.331 122.488 122.820 -0.001 0.000 2.016 171 A HA -0.087 4.234 4.320 0.000 0.000 0.217 171 A C 2.219 179.802 177.584 -0.001 0.000 1.162 171 A CA 0.775 52.825 52.037 0.022 0.000 0.662 171 A CB -0.365 18.689 19.000 0.091 0.000 0.812 171 A HN 0.501 nan 8.150 nan 0.000 0.450 172 R N -0.319 120.154 120.500 -0.046 0.000 2.328 172 R HA 0.007 4.347 4.340 0.000 0.000 0.200 172 R C 1.504 177.791 176.300 -0.022 0.000 0.983 172 R CA 0.453 56.532 56.100 -0.036 0.000 1.062 172 R CB -0.155 30.105 30.300 -0.068 0.000 0.956 172 R HN 0.462 nan 8.270 nan 0.000 0.479 173 G N -0.666 108.128 108.800 -0.010 0.000 3.088 173 G HA2 0.163 4.123 3.960 0.000 0.000 0.217 173 G HA3 0.163 4.123 3.960 0.000 0.000 0.217 173 G C 0.910 175.811 174.900 0.002 0.000 1.159 173 G CA 0.341 45.442 45.100 0.002 0.000 0.760 173 G HN 0.371 nan 8.290 nan 0.000 0.550 174 G N -0.868 107.934 108.800 0.004 0.000 2.159 174 G HA2 0.060 4.020 3.960 0.000 0.000 0.256 174 G HA3 0.060 4.020 3.960 0.000 0.000 0.256 174 G C 0.580 175.482 174.900 0.003 0.000 0.977 174 G CA 0.207 45.310 45.100 0.004 0.000 0.652 174 G HN 1.398 nan 8.290 nan 0.000 0.531 175 A N 0.195 123.017 122.820 0.003 0.000 2.476 175 A HA 0.515 4.835 4.320 0.000 0.000 0.275 175 A C 1.195 178.782 177.584 0.004 0.000 1.133 175 A CA 1.003 53.035 52.037 -0.008 0.000 0.797 175 A CB 0.128 19.121 19.000 -0.013 0.000 1.081 175 A HN 0.238 nan 8.150 nan 0.000 0.510 176 D N 1.216 121.615 120.400 -0.000 0.000 2.144 176 D HA 0.015 4.655 4.640 0.000 0.000 0.199 176 D C 0.327 176.625 176.300 -0.003 0.000 0.984 176 D CA 1.558 55.557 54.000 -0.002 0.000 0.834 176 D CB 0.089 40.880 40.800 -0.014 0.000 0.955 176 D HN 0.289 nan 8.370 nan 0.000 0.465 177 V N 0.431 120.353 119.914 0.015 0.000 2.841 177 V HA 0.394 4.514 4.120 0.000 0.000 0.310 177 V C -0.720 175.380 176.094 0.010 0.000 1.090 177 V CA -0.814 61.498 62.300 0.021 0.000 0.930 177 V CB 2.798 34.681 31.823 0.101 0.000 1.014 177 V HN -0.097 nan 8.190 nan 0.000 0.425 178 I N 4.867 125.424 120.570 -0.020 0.000 2.498 178 I HA 0.502 4.672 4.170 0.000 0.000 0.290 178 I C -1.075 175.006 176.117 -0.060 0.000 1.032 178 I CA -0.668 60.615 61.300 -0.027 0.000 1.073 178 I CB 2.159 40.159 38.000 -0.001 0.000 1.251 178 I HN 0.318 nan 8.210 nan 0.000 0.426 179 I N 4.487 125.037 120.570 -0.033 0.000 2.328 179 I HA 0.235 4.405 4.170 0.000 0.000 0.287 179 I C -0.170 175.970 176.117 0.038 0.000 1.012 179 I CA -0.420 60.864 61.300 -0.028 0.000 1.195 179 I CB 0.927 38.905 38.000 -0.036 0.000 1.350 179 I HN 0.536 nan 8.210 nan 0.000 0.464 180 N N 6.043 124.781 118.700 0.063 0.000 2.406 180 N HA 0.206 4.946 4.740 0.000 0.000 0.251 180 N C -0.750 174.923 175.510 0.271 0.000 1.069 180 N CA -0.126 53.063 53.050 0.231 0.000 0.947 180 N CB 0.594 39.304 38.487 0.373 0.000 1.111 180 N HN 0.553 nan 8.380 nan 0.000 0.497 181 C N 2.715 122.147 119.300 0.221 0.000 3.114 181 C HA 0.212 4.672 4.460 0.000 0.000 0.215 181 C C 1.393 176.510 174.990 0.211 0.000 1.759 181 C CA -0.546 58.607 59.018 0.225 0.000 1.455 181 C CB -1.223 26.605 27.740 0.146 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.994 112.686 114.554 0.210 0.000 3.144 182 T HA 0.412 4.762 4.350 0.000 0.000 0.249 182 T C 1.319 176.171 174.700 0.252 0.000 1.089 182 T CA 0.742 62.968 62.100 0.210 0.000 0.989 182 T CB 0.150 69.111 68.868 0.155 0.000 0.992 182 T HN 0.986 nan 8.240 nan 0.000 0.540 183 G N 2.115 111.034 108.800 0.198 0.000 2.582 183 G HA2 -0.368 3.592 3.960 0.000 0.000 0.300 183 G HA3 -0.368 3.592 3.960 0.000 0.000 0.300 183 G C 1.017 175.887 174.900 -0.050 0.000 1.300 183 G CA 1.348 46.520 45.100 0.120 0.000 0.959 183 G HN 1.110 nan 8.290 nan 0.000 0.548 184 V N -3.303 116.438 119.914 -0.288 0.000 2.527 184 V HA -0.161 3.959 4.120 0.000 0.000 0.255 184 V C 2.131 178.100 176.094 -0.207 0.000 1.081 184 V CA 2.793 64.867 62.300 -0.376 0.000 1.092 184 V CB -0.768 30.618 31.823 -0.727 0.000 0.673 184 V HN 0.684 nan 8.190 nan 0.000 0.470 185 W N 0.329 121.706 121.300 0.129 0.000 3.377 185 W HA 0.522 5.182 4.660 0.000 0.000 0.277 185 W C 2.312 178.788 176.519 -0.071 0.000 1.311 185 W CA 0.046 57.425 57.345 0.057 0.000 1.703 185 W CB -0.736 28.751 29.460 0.045 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.946 123.748 122.820 -0.030 0.000 2.019 186 A HA -0.060 4.260 4.320 0.000 0.000 0.219 186 A C 2.390 179.872 177.584 -0.169 0.000 1.164 186 A CA 1.963 53.849 52.037 -0.250 0.000 0.644 186 A CB -1.063 17.329 19.000 -1.014 0.000 0.805 186 A HN 0.281 nan 8.150 nan 0.000 0.449 187 G N -0.103 108.637 108.800 -0.099 0.000 2.476 187 G HA2 -0.226 3.735 3.960 0.000 0.000 0.218 187 G HA3 -0.226 3.735 3.960 0.000 0.000 0.218 187 G C 1.508 176.389 174.900 -0.032 0.000 1.164 187 G CA 1.410 46.487 45.100 -0.039 0.000 0.768 187 G HN 0.361 nan 8.290 nan 0.000 0.560 188 V N 1.069 120.963 119.914 -0.034 0.000 2.380 188 V HA -0.177 3.943 4.120 0.000 0.000 0.251 188 V C 2.852 178.880 176.094 -0.110 0.000 1.063 188 V CA 1.473 63.733 62.300 -0.066 0.000 1.055 188 V CB -0.416 31.368 31.823 -0.065 0.000 0.657 188 V HN 0.351 nan 8.190 nan 0.000 0.455 189 L N -0.938 120.191 121.223 -0.156 0.000 2.217 189 L HA 0.007 4.347 4.340 0.000 0.000 0.211 189 L C 1.124 177.893 176.870 -0.168 0.000 1.107 189 L CA 1.050 55.672 54.840 -0.365 0.000 0.783 189 L CB -0.093 41.569 42.059 -0.662 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.233 119.589 119.800 0.037 0.000 2.430 190 Q HA 0.294 4.635 4.340 0.000 0.000 0.253 190 Q C -2.761 173.288 176.000 0.082 0.000 0.945 190 Q CA -1.410 54.482 55.803 0.148 0.000 0.964 190 Q CB 2.339 31.289 28.738 0.354 0.000 1.460 190 Q HN -0.205 nan 8.270 nan 0.000 0.428 191 P HA 0.161 nan 4.420 nan 0.000 0.269 191 P C -1.176 176.160 177.300 0.060 0.000 1.209 191 P CA 0.334 63.460 63.100 0.044 0.000 0.776 191 P CB 0.490 32.212 31.700 0.037 0.000 0.876 192 D N 2.699 123.135 120.400 0.060 0.000 2.351 192 D HA 0.180 4.820 4.640 0.000 0.000 0.235 192 D C -2.325 174.022 176.300 0.078 0.000 1.331 192 D CA -1.601 52.450 54.000 0.084 0.000 0.959 192 D CB 0.685 41.573 40.800 0.147 0.000 1.432 192 D HN -0.012 nan 8.370 nan 0.000 0.544 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 1.607 178.945 177.300 0.063 0.000 1.158 193 P CA 0.379 63.514 63.100 0.059 0.000 0.769 193 P CB 0.428 32.155 31.700 0.046 0.000 0.807 194 L N -1.828 119.436 121.223 0.069 0.000 2.156 194 L HA -0.028 4.312 4.340 0.000 0.000 0.208 194 L C 1.092 178.007 176.870 0.076 0.000 1.095 194 L CA 0.222 55.101 54.840 0.065 0.000 0.770 194 L CB -0.463 41.629 42.059 0.056 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.728 122.013 121.223 0.104 0.000 2.380 195 L HA 0.190 4.530 4.340 0.000 0.000 0.273 195 L C -0.409 176.498 176.870 0.061 0.000 1.138 195 L CA 0.667 55.568 54.840 0.101 0.000 0.832 195 L CB 0.730 42.873 42.059 0.140 0.000 1.124 195 L HN 0.148 nan 8.230 nan 0.000 0.454 196 Q N 5.461 125.261 119.800 0.001 0.000 2.426 196 Q HA 0.372 4.713 4.340 0.000 0.000 0.278 196 Q C -2.673 173.170 176.000 -0.261 0.000 1.007 196 Q CA -1.753 54.008 55.803 -0.069 0.000 0.850 196 Q CB 2.444 31.169 28.738 -0.022 0.000 1.427 196 Q HN 0.441 nan 8.270 nan 0.000 0.391 197 P HA 0.029 nan 4.420 nan 0.000 0.271 197 P C -0.422 176.652 177.300 -0.376 0.000 1.226 197 P CA 0.175 62.791 63.100 -0.805 0.000 0.765 197 P CB 0.527 31.165 31.700 -1.771 0.000 0.835 198 G N 4.011 112.636 108.800 -0.291 0.000 3.102 198 G HA2 0.250 4.210 3.960 0.000 0.000 0.345 198 G HA3 0.250 4.210 3.960 0.000 0.000 0.345 198 G C 0.018 174.683 174.900 -0.391 0.000 1.200 198 G CA -0.595 44.311 45.100 -0.323 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.654 122.068 120.500 -0.144 0.000 2.543 199 R HA 0.508 4.849 4.340 0.000 0.000 0.277 199 R C 0.108 176.322 176.300 -0.142 0.000 1.074 199 R CA 0.123 56.182 56.100 -0.068 0.000 1.076 199 R CB 0.722 31.080 30.300 0.097 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.702 111.402 108.800 -0.167 0.000 2.701 200 G HA2 0.237 4.197 3.960 0.000 0.000 0.300 200 G HA3 0.237 4.197 3.960 0.000 0.000 0.300 200 G C -1.801 173.066 174.900 -0.055 0.000 1.410 200 G CA -0.520 44.530 45.100 -0.085 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.628 120.430 119.800 0.003 0.000 2.301 201 Q HA 0.801 5.141 4.340 0.000 0.000 0.267 201 Q C -0.472 175.550 176.000 0.036 0.000 1.035 201 Q CA -0.954 54.863 55.803 0.023 0.000 0.856 201 Q CB 2.156 30.915 28.738 0.036 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.307 120.308 120.570 0.075 0.000 3.006 202 I HA 0.541 4.711 4.170 0.000 0.000 0.306 202 I C -1.244 174.948 176.117 0.125 0.000 1.250 202 I CA -1.254 60.078 61.300 0.052 0.000 0.996 202 I CB 1.993 40.035 38.000 0.069 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.730 123.346 120.570 0.077 0.000 2.377 203 I HA 0.422 4.592 4.170 0.000 0.000 0.293 203 I C -0.205 175.998 176.117 0.144 0.000 0.987 203 I CA -0.710 60.667 61.300 0.127 0.000 1.185 203 I CB 1.888 39.956 38.000 0.113 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.599 125.126 120.400 0.212 0.000 2.211 204 K HA 0.646 4.966 4.320 0.000 0.000 0.275 204 K C -1.097 175.581 176.600 0.129 0.000 1.024 204 K CA -0.455 55.927 56.287 0.159 0.000 0.887 204 K CB 2.257 34.878 32.500 0.202 0.000 1.084 204 K HN 0.302 nan 8.250 nan 0.000 0.463 205 V N 2.136 122.098 119.914 0.081 0.000 3.040 205 V HA 0.192 4.312 4.120 0.000 0.000 0.312 205 V C -1.345 174.762 176.094 0.021 0.000 1.115 205 V CA -0.805 61.549 62.300 0.091 0.000 0.998 205 V CB 2.367 34.270 31.823 0.133 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.315 123.735 120.400 0.033 0.000 2.396 206 D HA 0.699 5.339 4.640 0.000 0.000 0.225 206 D C -0.234 176.018 176.300 -0.080 0.000 1.121 206 D CA 0.257 54.254 54.000 -0.005 0.000 0.853 206 D CB 1.338 42.166 40.800 0.046 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.800 127.440 122.820 -0.300 0.000 3.277 207 A HA 0.370 4.690 4.320 0.000 0.000 0.281 207 A C -2.080 174.939 177.584 -0.942 0.000 1.179 207 A CA -0.818 50.658 52.037 -0.936 0.000 0.879 207 A CB 0.819 19.165 19.000 -1.091 0.000 1.374 207 A HN 0.293 nan 8.150 nan 0.000 0.590 208 P HA -0.174 nan 4.420 nan 0.000 0.219 208 P C 1.218 178.494 177.300 -0.040 0.000 1.146 208 P CA 1.492 64.522 63.100 -0.117 0.000 0.808 208 P CB -0.222 31.535 31.700 0.095 0.000 0.779 209 W N -0.660 120.656 121.300 0.025 0.000 2.825 209 W HA 0.123 4.783 4.660 0.000 0.000 0.243 209 W C -0.103 176.432 176.519 0.026 0.000 1.293 209 W CA -0.280 57.078 57.345 0.022 0.000 1.403 209 W CB -1.490 27.980 29.460 0.017 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.245 124.193 121.223 -0.459 0.000 2.283 210 L HA 0.238 4.579 4.340 0.000 0.000 0.287 210 L C 1.070 177.892 176.870 -0.080 0.000 1.073 210 L CA -0.315 54.389 54.840 -0.226 0.000 0.822 210 L CB 0.700 42.562 42.059 -0.329 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.776 120.400 0.017 0.000 2.353 211 K HA 0.251 4.571 4.320 0.000 0.000 0.195 211 K C -0.119 176.494 176.600 0.022 0.000 1.031 211 K CA 0.096 56.398 56.287 0.024 0.000 1.079 211 K CB 0.293 32.824 32.500 0.052 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.989 119.708 118.700 0.032 0.000 2.265 212 N HA 0.264 5.004 4.740 0.000 0.000 0.300 212 N C -0.529 174.980 175.510 -0.001 0.000 1.148 212 N CA -0.685 52.343 53.050 -0.037 0.000 0.772 212 N CB 1.267 39.753 38.487 -0.002 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.127 119.835 119.950 0.020 0.000 2.380 213 F HA 0.711 5.238 4.527 0.000 0.000 0.325 213 F C -0.135 175.689 175.800 0.039 0.000 1.136 213 F CA -0.759 57.246 58.000 0.008 0.000 1.171 213 F CB 0.399 39.381 39.000 -0.031 0.000 1.230 213 F HN 0.241 nan 8.300 nan 0.000 0.554 214 I N 3.584 124.349 120.570 0.325 0.000 2.548 214 I HA 0.362 4.532 4.170 0.000 0.000 0.287 214 I C -1.110 175.050 176.117 0.071 0.000 1.103 214 I CA -0.399 60.980 61.300 0.132 0.000 1.049 214 I CB 1.955 39.944 38.000 -0.018 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 4.992 125.559 120.570 -0.005 0.000 2.411 215 I HA 0.273 4.443 4.170 0.000 0.000 0.284 215 I C 0.073 175.997 176.117 -0.322 0.000 1.012 215 I CA -0.181 61.016 61.300 -0.172 0.000 1.119 215 I CB 2.095 39.960 38.000 -0.226 0.000 1.261 215 I HN 0.500 nan 8.210 nan 0.000 0.448 216 T N 4.370 118.697 114.554 -0.377 0.000 2.913 216 T HA 0.385 4.736 4.350 0.000 0.000 0.287 216 T C -0.846 173.597 174.700 -0.429 0.000 1.008 216 T CA -0.100 61.758 62.100 -0.403 0.000 1.067 216 T CB 0.359 69.053 68.868 -0.290 0.000 0.996 216 T HN 0.391 nan 8.240 nan 0.000 0.513 217 H N 0.985 119.877 119.070 -0.297 0.000 2.840 217 H HA 0.357 4.914 4.556 0.000 0.000 0.340 217 H C -1.080 174.281 175.328 0.055 0.000 1.004 217 H CA -0.787 55.166 56.048 -0.157 0.000 1.288 217 H CB 1.043 30.647 29.762 -0.262 0.000 1.607 217 H HN 0.372 nan 8.280 nan 0.000 0.522 218 D N 3.697 124.196 120.400 0.165 0.000 2.467 218 D HA 0.135 4.775 4.640 0.000 0.000 0.220 218 D C 0.932 177.308 176.300 0.126 0.000 1.103 218 D CA -0.291 53.792 54.000 0.139 0.000 0.886 218 D CB 0.695 41.551 40.800 0.093 0.000 1.025 218 D HN 0.543 nan 8.370 nan 0.000 0.514 219 L N 2.217 123.523 121.223 0.137 0.000 2.261 219 L HA -0.126 4.214 4.340 0.000 0.000 0.216 219 L C 2.049 178.958 176.870 0.066 0.000 1.114 219 L CA 0.992 55.896 54.840 0.106 0.000 0.777 219 L CB -0.120 41.991 42.059 0.085 0.000 0.910 219 L HN 0.512 nan 8.230 nan 0.000 0.440 220 E N 0.607 120.841 120.200 0.058 0.000 2.033 220 E HA -0.208 4.142 4.350 0.000 0.000 0.189 220 E C 2.333 178.955 176.600 0.036 0.000 0.979 220 E CA 0.599 57.023 56.400 0.040 0.000 0.802 220 E CB 0.119 29.840 29.700 0.035 0.000 0.763 220 E HN 0.245 nan 8.360 nan 0.000 0.449 221 R N -0.070 120.456 120.500 0.043 0.000 2.235 221 R HA 0.022 4.362 4.340 0.000 0.000 0.213 221 R C 0.142 176.458 176.300 0.027 0.000 1.059 221 R CA 0.787 56.911 56.100 0.039 0.000 0.997 221 R CB -0.009 30.320 30.300 0.050 0.000 0.884 221 R HN 0.278 nan 8.270 nan 0.000 0.462 222 G N 0.445 109.259 108.800 0.024 0.000 2.690 222 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 222 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 222 G C -0.802 174.099 174.900 0.003 0.000 1.277 222 G CA -0.438 44.654 45.100 -0.012 0.000 0.799 222 G HN 0.187 nan 8.290 nan 0.000 0.613 223 I N 1.393 121.951 120.570 -0.020 0.000 2.752 223 I HA 0.354 4.524 4.170 0.000 0.000 0.289 223 I C 1.057 177.421 176.117 0.412 0.000 1.197 223 I CA 0.404 61.784 61.300 0.134 0.000 1.432 223 I CB -0.805 37.283 38.000 0.148 0.000 1.359 223 I HN 1.103 nan 8.210 nan 0.000 0.571 224 Y N 3.470 123.729 120.300 -0.069 0.000 4.032 224 Y HA -0.289 4.261 4.550 0.000 0.000 0.230 224 Y C 1.047 177.052 175.900 0.175 0.000 1.202 224 Y CA 0.885 59.032 58.100 0.077 0.000 1.878 224 Y CB -2.496 36.137 38.460 0.288 0.000 1.586 224 Y HN 0.716 nan 8.280 nan 0.000 0.673 225 N N -1.342 117.478 118.700 0.201 0.000 2.460 225 N HA 0.138 4.878 4.740 0.000 0.000 0.193 225 N C 0.526 176.098 175.510 0.103 0.000 1.080 225 N CA 0.636 53.783 53.050 0.161 0.000 0.869 225 N CB 0.321 38.880 38.487 0.120 0.000 1.201 225 N HN 0.153 nan 8.380 nan 0.000 0.457 226 S N 1.639 117.378 115.700 0.065 0.000 2.576 226 S HA 0.176 4.646 4.470 0.000 0.000 0.272 226 S C -2.444 172.178 174.600 0.037 0.000 1.352 226 S CA -0.691 57.533 58.200 0.040 0.000 1.021 226 S CB 0.701 63.903 63.200 0.003 0.000 0.887 226 S HN 0.037 nan 8.310 nan 0.000 0.542 227 P HA 0.318 nan 4.420 nan 0.000 0.274 227 P C -1.199 176.086 177.300 -0.025 0.000 1.231 227 P CA -0.118 62.943 63.100 -0.065 0.000 0.790 227 P CB 0.234 31.891 31.700 -0.071 0.000 0.951 228 Y N -0.339 119.879 120.300 -0.137 0.000 2.571 228 Y HA 0.771 5.321 4.550 0.000 0.000 0.341 228 Y C -1.509 174.326 175.900 -0.108 0.000 1.076 228 Y CA -1.378 56.629 58.100 -0.156 0.000 1.029 228 Y CB 1.117 39.456 38.460 -0.202 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.298 124.945 120.570 0.129 0.000 2.499 229 I HA 0.496 4.666 4.170 0.000 0.000 0.288 229 I C -1.184 175.019 176.117 0.144 0.000 1.048 229 I CA -0.802 60.531 61.300 0.055 0.000 1.062 229 I CB 2.121 40.121 38.000 -0.000 0.000 1.238 229 I HN 0.623 nan 8.210 nan 0.000 0.426 230 I N 7.843 128.483 120.570 0.117 0.000 2.503 230 I HA 0.289 4.460 4.170 0.000 0.000 0.282 230 I C -2.434 173.719 176.117 0.061 0.000 1.059 230 I CA -1.829 59.546 61.300 0.125 0.000 1.081 230 I CB 2.374 40.437 38.000 0.105 0.000 1.210 230 I HN 0.228 nan 8.210 nan 0.000 0.450 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.059 177.249 177.300 0.014 0.000 1.220 231 P CA 0.286 63.390 63.100 0.007 0.000 0.768 231 P CB 1.392 33.098 31.700 0.010 0.000 0.848 232 G N 1.779 110.571 108.800 -0.013 0.000 3.075 232 G HA2 0.375 4.335 3.960 0.000 0.000 0.253 232 G HA3 0.375 4.335 3.960 0.000 0.000 0.253 232 G C 0.924 175.809 174.900 -0.026 0.000 1.353 232 G CA -0.856 44.233 45.100 -0.018 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.607 120.597 121.223 -0.032 0.000 2.191 233 L HA -0.016 4.324 4.340 0.000 0.000 0.212 233 L C 2.100 178.955 176.870 -0.026 0.000 1.103 233 L CA 1.157 55.978 54.840 -0.031 0.000 0.769 233 L CB -0.027 42.010 42.059 -0.036 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.301 117.484 119.800 -0.026 0.000 1.982 234 Q HA 0.386 4.726 4.340 0.000 0.000 0.208 234 Q C -0.196 175.791 176.000 -0.022 0.000 0.751 234 Q CA 0.391 56.182 55.803 -0.020 0.000 0.914 234 Q CB 2.010 30.740 28.738 -0.014 0.000 1.207 234 Q HN 0.317 nan 8.270 nan 0.000 0.433 235 A N -0.007 122.794 122.820 -0.032 0.000 2.581 235 A HA 0.746 5.066 4.320 0.000 0.000 0.290 235 A C -1.277 176.277 177.584 -0.050 0.000 1.119 235 A CA -0.440 51.575 52.037 -0.037 0.000 0.670 235 A CB 1.334 20.325 19.000 -0.015 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.473 120.352 119.914 -0.059 0.000 2.628 236 V HA 0.612 4.732 4.120 0.000 0.000 0.306 236 V C -0.097 175.977 176.094 -0.034 0.000 1.045 236 V CA -0.409 61.853 62.300 -0.064 0.000 0.905 236 V CB 1.936 33.685 31.823 -0.123 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.802 120.344 114.554 -0.021 0.000 2.733 237 T HA 0.492 4.842 4.350 0.000 0.000 0.294 237 T C -0.477 174.185 174.700 -0.063 0.000 0.956 237 T CA -0.270 61.822 62.100 -0.013 0.000 0.987 237 T CB 0.560 69.445 68.868 0.028 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.792 124.956 121.223 -0.099 0.000 2.276 238 L HA 0.726 5.066 4.340 0.000 0.000 0.286 238 L C 0.740 177.407 176.870 -0.338 0.000 1.061 238 L CA 0.262 54.981 54.840 -0.203 0.000 0.807 238 L CB 0.935 42.909 42.059 -0.141 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.849 109.228 108.800 -0.701 0.000 2.725 239 G HA2 0.639 4.599 3.960 0.000 0.000 0.288 239 G HA3 0.639 4.599 3.960 0.000 0.000 0.288 239 G C -0.416 173.948 174.900 -0.893 0.000 1.399 239 G CA -0.181 44.287 45.100 -1.054 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.818 107.710 108.800 -0.453 0.000 4.154 240 G HA2 0.522 4.482 3.960 0.000 0.000 0.228 240 G HA3 0.522 4.482 3.960 0.000 0.000 0.228 240 G C -0.242 174.706 174.900 0.081 0.000 2.157 240 G CA 0.895 45.945 45.100 -0.082 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.157 112.498 114.554 0.169 0.000 3.012 241 T HA 0.695 5.045 4.350 0.000 0.000 0.330 241 T C -1.954 172.899 174.700 0.254 0.000 1.321 241 T CA -0.915 61.294 62.100 0.182 0.000 1.067 241 T CB 2.364 71.301 68.868 0.114 0.000 1.235 241 T HN 1.156 nan 8.240 nan 0.000 0.479 242 F N 2.688 122.684 119.950 0.077 0.000 3.228 242 F HA 0.454 4.981 4.527 0.000 0.000 0.390 242 F C -1.036 174.770 175.800 0.011 0.000 1.235 242 F CA -0.879 57.138 58.000 0.028 0.000 1.236 242 F CB 1.495 40.508 39.000 0.022 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.458 124.440 119.800 0.304 0.000 2.430 243 Q HA 0.514 4.854 4.340 0.000 0.000 0.245 243 Q C -0.487 175.615 176.000 0.170 0.000 1.021 243 Q CA -0.748 55.183 55.803 0.213 0.000 0.867 243 Q CB 2.229 31.043 28.738 0.126 0.000 1.210 243 Q HN 0.348 nan 8.270 nan 0.000 0.487 244 V N 2.031 122.066 119.914 0.201 0.000 2.572 244 V HA 0.294 4.414 4.120 0.000 0.000 0.291 244 V C 1.428 177.534 176.094 0.020 0.000 1.039 244 V CA 1.151 63.520 62.300 0.116 0.000 1.055 244 V CB 0.552 32.452 31.823 0.128 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.903 112.653 108.800 -0.083 0.000 2.241 245 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 245 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 245 G C 0.415 175.257 174.900 -0.096 0.000 0.998 245 G CA 0.198 45.256 45.100 -0.071 0.000 0.621 245 G HN 0.778 nan 8.290 nan 0.000 0.519 246 N N 0.197 118.845 118.700 -0.087 0.000 2.442 246 N HA 0.280 5.020 4.740 0.000 0.000 0.265 246 N C 0.368 175.807 175.510 -0.119 0.000 1.138 246 N CA -0.375 52.675 53.050 0.001 0.000 0.956 246 N CB 0.207 38.745 38.487 0.085 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.936 123.214 121.300 -0.037 0.000 3.132 247 W HA 0.225 4.885 4.660 0.000 0.000 0.364 247 W C 0.488 177.072 176.519 0.109 0.000 1.129 247 W CA -0.666 56.532 57.345 -0.246 0.000 1.815 247 W CB -0.013 29.290 29.460 -0.261 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.309 121.251 118.700 0.403 0.000 2.438 248 N HA -0.085 4.655 4.740 0.000 0.000 0.267 248 N C 0.875 176.682 175.510 0.495 0.000 1.222 248 N CA 0.664 53.937 53.050 0.371 0.000 0.930 248 N CB 0.674 39.300 38.487 0.230 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.781 124.269 120.200 0.480 0.000 2.419 249 E HA 0.115 4.465 4.350 0.000 0.000 0.190 249 E C -0.116 176.573 176.600 0.149 0.000 1.040 249 E CA -0.215 56.393 56.400 0.347 0.000 0.900 249 E CB 0.083 30.052 29.700 0.448 0.000 1.054 249 E HN 0.375 nan 8.360 nan 0.000 0.462 250 I N 1.938 122.587 120.570 0.132 0.000 2.498 250 I HA 0.212 4.382 4.170 0.000 0.000 0.301 250 I C 0.251 176.397 176.117 0.049 0.000 0.984 250 I CA -0.995 60.350 61.300 0.076 0.000 1.204 250 I CB 1.112 39.155 38.000 0.072 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.259 122.970 118.700 0.018 0.000 2.518 251 N HA 0.026 4.767 4.740 0.000 0.000 0.266 251 N C -0.206 175.320 175.510 0.027 0.000 1.196 251 N CA -0.053 53.007 53.050 0.017 0.000 0.947 251 N CB 0.713 39.196 38.487 -0.008 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.423 121.150 118.700 0.046 0.000 2.430 252 N HA 0.183 4.923 4.740 0.000 0.000 0.292 252 N C 0.950 176.491 175.510 0.052 0.000 1.051 252 N CA -0.501 52.577 53.050 0.047 0.000 0.917 252 N CB 0.969 39.494 38.487 0.063 0.000 1.164 252 N HN 0.430 nan 8.380 nan 0.000 0.484 253 I N 1.668 122.249 120.570 0.018 0.000 2.163 253 I HA -0.309 3.861 4.170 0.000 0.000 0.243 253 I C 1.838 178.005 176.117 0.083 0.000 1.085 253 I CA 1.204 62.504 61.300 0.001 0.000 1.347 253 I CB -0.121 37.858 38.000 -0.034 0.000 1.044 253 I HN 0.626 nan 8.210 nan 0.000 0.408 254 Q N 0.577 120.421 119.800 0.072 0.000 2.062 254 Q HA -0.268 4.072 4.340 0.000 0.000 0.209 254 Q C 1.728 177.796 176.000 0.114 0.000 0.996 254 Q CA 1.853 57.708 55.803 0.086 0.000 0.859 254 Q CB -1.100 27.680 28.738 0.069 0.000 0.920 254 Q HN 0.496 nan 8.270 nan 0.000 0.415 255 D N 0.054 120.519 120.400 0.109 0.000 2.104 255 D HA -0.162 4.478 4.640 0.000 0.000 0.194 255 D C 1.972 178.357 176.300 0.141 0.000 0.994 255 D CA 1.662 55.726 54.000 0.107 0.000 0.830 255 D CB -0.525 40.329 40.800 0.090 0.000 0.959 255 D HN 0.597 nan 8.370 nan 0.000 0.452 256 H N 0.885 119.986 119.070 0.051 0.000 2.319 256 H HA -0.090 4.466 4.556 0.000 0.000 0.297 256 H C 1.692 177.090 175.328 0.117 0.000 1.097 256 H CA 2.064 58.153 56.048 0.069 0.000 1.285 256 H CB 0.095 29.876 29.762 0.030 0.000 1.368 256 H HN -0.001 nan 8.280 nan 0.000 0.495 257 N N -0.346 118.573 118.700 0.365 0.000 2.244 257 N HA -0.144 4.596 4.740 0.000 0.000 0.183 257 N C 2.155 177.769 175.510 0.173 0.000 1.016 257 N CA 1.734 54.956 53.050 0.286 0.000 0.866 257 N CB -0.607 38.011 38.487 0.219 0.000 0.980 257 N HN 0.663 nan 8.380 nan 0.000 0.430 258 T N -0.655 113.971 114.554 0.120 0.000 2.942 258 T HA 0.090 4.440 4.350 0.000 0.000 0.265 258 T C 2.050 176.773 174.700 0.038 0.000 1.062 258 T CA 0.298 62.445 62.100 0.078 0.000 1.139 258 T CB -0.202 68.705 68.868 0.064 0.000 0.883 258 T HN 0.078 nan 8.240 nan 0.000 0.468 259 I N -0.535 120.047 120.570 0.020 0.000 2.163 259 I HA -0.058 4.112 4.170 0.000 0.000 0.240 259 I C 2.589 178.659 176.117 -0.079 0.000 1.081 259 I CA 1.419 62.686 61.300 -0.055 0.000 1.353 259 I CB -0.560 37.399 38.000 -0.068 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.685 123.864 121.300 -0.200 0.000 2.335 260 W HA -0.226 4.434 4.660 0.000 0.000 0.311 260 W C 2.200 178.671 176.519 -0.080 0.000 1.213 260 W CA 1.858 59.093 57.345 -0.183 0.000 1.274 260 W CB -0.146 29.157 29.460 -0.263 0.000 1.148 260 W HN 0.233 nan 8.180 nan 0.000 0.498 261 E N -0.601 119.642 120.200 0.073 0.000 2.150 261 E HA -0.114 4.236 4.350 0.000 0.000 0.193 261 E C 2.429 178.971 176.600 -0.098 0.000 0.985 261 E CA 1.156 57.565 56.400 0.015 0.000 0.814 261 E CB -0.734 29.031 29.700 0.109 0.000 0.752 261 E HN 0.315 nan 8.360 nan 0.000 0.466 262 G N 0.750 109.494 108.800 -0.092 0.000 2.402 262 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 262 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 262 G C 1.688 176.507 174.900 -0.134 0.000 1.162 262 G CA 0.805 45.858 45.100 -0.078 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.411 118.741 119.300 -0.248 0.000 2.453 263 C HA -0.020 4.441 4.460 0.000 0.000 0.277 263 C C 2.995 177.793 174.990 -0.321 0.000 1.262 263 C CA 0.552 59.398 59.018 -0.286 0.000 1.718 263 C CB -1.197 26.316 27.740 -0.378 0.000 2.031 263 C HN 0.588 nan 8.230 nan 0.000 0.480 264 C N 0.901 119.898 119.300 -0.505 0.000 2.411 264 C HA -0.114 4.346 4.460 0.000 0.000 0.279 264 C C 2.912 177.805 174.990 -0.162 0.000 1.288 264 C CA 1.188 59.961 59.018 -0.408 0.000 1.764 264 C CB -1.404 26.040 27.740 -0.493 0.000 1.974 264 C HN 0.575 nan 8.230 nan 0.000 0.498 265 R N -0.675 119.757 120.500 -0.114 0.000 2.161 265 R HA 0.030 4.370 4.340 0.000 0.000 0.213 265 R C 1.903 178.210 176.300 0.012 0.000 1.055 265 R CA 0.710 56.794 56.100 -0.027 0.000 0.996 265 R CB -0.320 29.983 30.300 0.006 0.000 0.901 265 R HN 0.430 nan 8.270 nan 0.000 0.456 266 L N 0.591 121.818 121.223 0.007 0.000 2.240 266 L HA 0.040 4.380 4.340 0.000 0.000 0.211 266 L C 0.028 176.927 176.870 0.048 0.000 1.106 266 L CA 1.683 56.562 54.840 0.065 0.000 0.793 266 L CB 0.381 42.446 42.059 0.010 0.000 0.927 266 L HN -0.082 nan 8.230 nan 0.000 0.446 267 E N -1.071 119.123 120.200 -0.011 0.000 2.908 267 E HA 0.221 4.571 4.350 0.000 0.000 0.291 267 E C -2.119 174.480 176.600 -0.002 0.000 1.154 267 E CA -1.558 54.846 56.400 0.005 0.000 0.784 267 E CB 1.258 30.956 29.700 -0.002 0.000 1.500 267 E HN 0.024 nan 8.360 nan 0.000 0.382 268 P HA -0.156 nan 4.420 nan 0.000 0.222 268 P C 1.397 178.735 177.300 0.065 0.000 1.142 268 P CA 1.449 64.561 63.100 0.020 0.000 0.788 268 P CB 0.143 31.851 31.700 0.014 0.000 0.767 269 T N -3.672 110.955 114.554 0.122 0.000 2.995 269 T HA -0.055 4.295 4.350 0.000 0.000 0.269 269 T C 1.661 176.564 174.700 0.338 0.000 1.091 269 T CA 0.521 62.742 62.100 0.201 0.000 1.128 269 T CB -1.228 67.818 68.868 0.296 0.000 0.891 269 T HN 0.057 nan 8.240 nan 0.000 0.492 270 L N 1.394 122.755 121.223 0.229 0.000 2.551 270 L HA -0.068 4.272 4.340 0.000 0.000 0.230 270 L C 2.695 179.730 176.870 0.275 0.000 1.163 270 L CA 1.285 56.224 54.840 0.165 0.000 0.826 270 L CB -0.596 41.341 42.059 -0.204 0.000 0.943 270 L HN 0.550 nan 8.230 nan 0.000 0.452 271 K N -0.787 119.756 120.400 0.238 0.000 2.360 271 K HA -0.176 4.144 4.320 0.000 0.000 0.201 271 K C 0.503 177.263 176.600 0.267 0.000 1.046 271 K CA 1.650 58.087 56.287 0.250 0.000 0.940 271 K CB -0.004 32.584 32.500 0.146 0.000 0.748 271 K HN 0.331 nan 8.250 nan 0.000 0.465 272 D N 0.315 120.890 120.400 0.293 0.000 2.527 272 D HA 0.157 4.797 4.640 0.000 0.000 0.224 272 D C -0.454 176.071 176.300 0.376 0.000 1.217 272 D CA -0.113 54.043 54.000 0.260 0.000 0.819 272 D CB 0.984 41.863 40.800 0.132 0.000 1.061 272 D HN 0.324 nan 8.370 nan 0.000 0.515 273 A N 1.268 124.361 122.820 0.455 0.000 2.440 273 A HA 0.206 4.526 4.320 0.000 0.000 0.251 273 A C 0.462 178.217 177.584 0.285 0.000 1.089 273 A CA 0.047 52.309 52.037 0.374 0.000 0.779 273 A CB 0.506 19.672 19.000 0.276 0.000 1.022 273 A HN -0.077 nan 8.150 nan 0.000 0.492 274 K N 2.137 122.653 120.400 0.194 0.000 2.234 274 K HA 0.356 4.676 4.320 0.000 0.000 0.282 274 K C -0.683 175.983 176.600 0.109 0.000 1.039 274 K CA 0.040 56.399 56.287 0.120 0.000 0.928 274 K CB 1.118 33.675 32.500 0.096 0.000 1.039 274 K HN 0.619 nan 8.250 nan 0.000 0.470 275 I N 3.667 124.276 120.570 0.064 0.000 2.416 275 I HA -0.066 4.104 4.170 0.000 0.000 0.288 275 I C 1.345 177.498 176.117 0.060 0.000 1.051 275 I CA -0.014 61.329 61.300 0.072 0.000 1.375 275 I CB 1.209 39.213 38.000 0.006 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.885 123.848 119.914 0.082 0.000 3.644 276 V HA 0.574 4.694 4.120 0.000 0.000 0.267 276 V C 0.529 176.671 176.094 0.080 0.000 1.277 276 V CA 0.724 63.068 62.300 0.073 0.000 1.096 276 V CB 0.169 32.039 31.823 0.079 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.423 108.433 108.800 0.094 0.000 2.387 277 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 277 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 277 G C -1.891 172.959 174.900 -0.084 0.000 1.509 277 G CA -0.649 44.441 45.100 -0.017 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.567 119.331 120.200 -0.502 0.000 2.317 278 E HA 0.640 4.990 4.350 0.000 0.000 0.270 278 E C -1.671 174.480 176.600 -0.748 0.000 0.885 278 E CA -0.680 55.538 56.400 -0.304 0.000 0.760 278 E CB 2.903 32.555 29.700 -0.081 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.544 119.759 120.300 0.005 0.000 2.597 279 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 279 Y C 0.012 175.887 175.900 -0.042 0.000 1.097 279 Y CA -0.858 57.231 58.100 -0.019 0.000 1.037 279 Y CB 2.369 40.812 38.460 -0.028 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.975 113.618 114.554 0.066 0.000 2.900 280 T HA 0.936 5.286 4.350 0.000 0.000 0.295 280 T C -0.538 174.034 174.700 -0.214 0.000 1.044 280 T CA -0.479 61.579 62.100 -0.071 0.000 0.995 280 T CB 1.937 70.746 68.868 -0.098 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.062 109.644 108.800 -0.363 0.000 2.692 281 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 281 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 281 G C -1.871 172.626 174.900 -0.671 0.000 1.423 281 G CA -0.870 43.929 45.100 -0.502 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.189 121.034 119.950 -0.176 0.000 2.361 282 F HA 0.494 5.021 4.527 0.000 0.000 0.364 282 F C 1.135 176.696 175.800 -0.399 0.000 1.120 282 F CA -0.888 56.888 58.000 -0.373 0.000 1.102 282 F CB 1.369 40.032 39.000 -0.562 0.000 1.183 282 F HN 0.077 nan 8.300 nan 0.000 0.476 283 R N 4.677 125.015 120.500 -0.269 0.000 2.401 283 R HA 0.179 4.519 4.340 0.000 0.000 0.299 283 R C -2.313 173.832 176.300 -0.258 0.000 1.064 283 R CA -1.534 54.388 56.100 -0.296 0.000 1.000 283 R CB 0.124 30.145 30.300 -0.465 0.000 0.973 283 R HN 0.288 nan 8.270 nan 0.000 0.438 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C -0.331 176.906 177.300 -0.106 0.000 1.601 284 P CA 0.014 63.019 63.100 -0.159 0.000 1.161 284 P CB 0.375 32.032 31.700 -0.072 0.000 1.730 285 V N 5.071 124.931 119.914 -0.090 0.000 2.614 285 V HA 0.286 4.406 4.120 0.000 0.000 0.291 285 V C 0.933 177.043 176.094 0.026 0.000 1.049 285 V CA 0.250 62.553 62.300 0.003 0.000 1.038 285 V CB 0.249 32.114 31.823 0.070 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.847 124.370 120.500 0.039 0.000 2.644 286 R HA 0.307 4.647 4.340 0.000 0.000 0.257 286 R C -2.413 173.914 176.300 0.045 0.000 1.082 286 R CA -1.110 55.013 56.100 0.038 0.000 0.927 286 R CB 2.178 32.485 30.300 0.012 0.000 1.258 286 R HN 0.410 nan 8.270 nan 0.000 0.459 287 P HA -0.129 nan 4.420 nan 0.000 0.220 287 P C -0.763 176.558 177.300 0.035 0.000 1.144 287 P CA 1.227 64.355 63.100 0.045 0.000 0.800 287 P CB 0.301 32.018 31.700 0.029 0.000 0.772 288 Q N -2.801 117.008 119.800 0.016 0.000 2.522 288 Q HA 0.333 4.673 4.340 0.000 0.000 0.285 288 Q C -1.347 174.635 176.000 -0.029 0.000 0.982 288 Q CA -0.982 54.831 55.803 0.017 0.000 0.805 288 Q CB 2.079 30.814 28.738 -0.004 0.000 1.457 288 Q HN -0.360 nan 8.270 nan 0.000 0.394 289 V N 1.481 121.392 119.914 -0.005 0.000 2.715 289 V HA 0.175 4.295 4.120 0.000 0.000 0.299 289 V C 0.180 176.151 176.094 -0.205 0.000 1.054 289 V CA 0.095 62.299 62.300 -0.159 0.000 1.077 289 V CB 0.976 32.766 31.823 -0.055 0.000 0.972 289 V HN 0.552 nan 8.190 nan 0.000 0.484 290 R N 4.536 124.762 120.500 -0.456 0.000 2.204 290 R HA 0.511 4.851 4.340 0.000 0.000 0.341 290 R C -1.334 174.778 176.300 -0.313 0.000 1.035 290 R CA -0.582 55.238 56.100 -0.467 0.000 0.887 290 R CB 0.525 30.287 30.300 -0.897 0.000 1.114 290 R HN 0.471 nan 8.270 nan 0.000 0.473 291 L N 5.376 126.541 121.223 -0.096 0.000 2.529 291 L HA 0.436 4.777 4.340 0.000 0.000 0.260 291 L C -1.558 175.341 176.870 0.049 0.000 0.997 291 L CA -0.222 54.605 54.840 -0.022 0.000 0.885 291 L CB 1.095 43.112 42.059 -0.070 0.000 1.185 291 L HN 0.860 nan 8.230 nan 0.000 0.442 292 E N 3.183 123.424 120.200 0.069 0.000 2.396 292 E HA 0.421 4.772 4.350 0.000 0.000 0.280 292 E C -1.593 175.061 176.600 0.089 0.000 1.065 292 E CA -1.073 55.374 56.400 0.078 0.000 0.831 292 E CB 1.638 31.380 29.700 0.071 0.000 1.272 292 E HN 0.545 nan 8.360 nan 0.000 0.443 293 R N 0.723 121.249 120.500 0.044 0.000 2.560 293 R HA 0.344 4.685 4.340 0.000 0.000 0.270 293 R C -0.827 175.483 176.300 0.016 0.000 1.074 293 R CA -0.126 55.974 56.100 -0.001 0.000 1.140 293 R CB 1.072 31.362 30.300 -0.016 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.184 122.360 120.200 -0.039 0.000 2.343 294 E HA 0.074 4.424 4.350 0.000 0.000 0.288 294 E C -1.615 174.937 176.600 -0.081 0.000 0.907 294 E CA -0.481 55.909 56.400 -0.017 0.000 0.792 294 E CB 1.333 31.092 29.700 0.098 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.872 123.629 119.800 -0.072 0.000 2.288 295 Q HA 0.372 4.712 4.340 0.000 0.000 0.258 295 Q C -0.421 175.502 176.000 -0.129 0.000 0.957 295 Q CA -0.082 55.664 55.803 -0.095 0.000 0.919 295 Q CB 1.421 30.110 28.738 -0.082 0.000 1.185 295 Q HN 0.454 nan 8.270 nan 0.000 0.408 296 L N 3.555 124.679 121.223 -0.165 0.000 2.313 296 L HA 0.528 4.868 4.340 0.000 0.000 0.283 296 L C -0.269 176.336 176.870 -0.442 0.000 1.013 296 L CA -0.582 54.072 54.840 -0.311 0.000 0.816 296 L CB 1.508 43.443 42.059 -0.206 0.000 1.236 296 L HN 0.509 nan 8.230 nan 0.000 0.419 297 R N 3.608 123.742 120.500 -0.610 0.000 2.494 297 R HA 0.592 4.932 4.340 0.000 0.000 0.305 297 R C -1.576 174.301 176.300 -0.706 0.000 0.959 297 R CA -0.493 55.323 56.100 -0.474 0.000 0.864 297 R CB 1.824 31.989 30.300 -0.225 0.000 1.159 297 R HN 0.299 nan 8.270 nan 0.000 0.446 298 F N 1.762 121.721 119.950 0.016 0.000 2.771 298 F HA 0.339 4.866 4.527 0.000 0.000 0.365 298 F C 1.086 176.893 175.800 0.012 0.000 1.169 298 F CA -0.305 57.707 58.000 0.020 0.000 1.093 298 F CB 1.654 40.671 39.000 0.028 0.000 1.363 298 F HN 0.883 nan 8.300 nan 0.000 0.496 299 G N 1.880 110.754 108.800 0.122 0.000 2.846 299 G HA2 -0.401 3.559 3.960 0.000 0.000 0.317 299 G HA3 -0.401 3.559 3.960 0.000 0.000 0.317 299 G C 1.250 176.177 174.900 0.044 0.000 1.210 299 G CA 0.781 45.925 45.100 0.074 0.000 0.972 299 G HN 0.693 nan 8.290 nan 0.000 0.567 300 S N 0.191 115.921 115.700 0.051 0.000 2.524 300 S HA 0.423 4.893 4.470 0.000 0.000 0.215 300 S C 1.127 175.750 174.600 0.039 0.000 0.986 300 S CA 1.304 59.523 58.200 0.032 0.000 0.911 300 S CB -0.212 63.003 63.200 0.025 0.000 0.805 300 S HN 1.389 nan 8.310 nan 0.000 0.501 301 S N 2.601 118.348 115.700 0.077 0.000 2.455 301 S HA 0.301 4.771 4.470 0.000 0.000 0.278 301 S C -0.467 174.173 174.600 0.067 0.000 1.216 301 S CA -0.451 57.807 58.200 0.098 0.000 1.055 301 S CB -0.242 63.071 63.200 0.188 0.000 0.939 301 S HN 0.396 nan 8.310 nan 0.000 0.494 302 N N 3.856 122.574 118.700 0.030 0.000 2.949 302 N HA 0.202 4.942 4.740 0.000 0.000 0.243 302 N C -0.501 175.010 175.510 0.001 0.000 1.113 302 N CA -0.174 52.873 53.050 -0.006 0.000 0.980 302 N CB 1.170 39.642 38.487 -0.025 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.240 113.331 114.554 0.029 0.000 2.795 303 T HA 0.390 4.740 4.350 0.000 0.000 0.282 303 T C 0.130 174.816 174.700 -0.023 0.000 0.980 303 T CA -0.808 61.310 62.100 0.030 0.000 1.012 303 T CB 1.726 70.656 68.868 0.105 0.000 0.936 303 T HN 0.036 nan 8.240 nan 0.000 0.457 304 E N 2.149 122.318 120.200 -0.052 0.000 2.319 304 E HA 0.515 4.865 4.350 0.000 0.000 0.268 304 E C -0.658 175.871 176.600 -0.118 0.000 1.050 304 E CA -0.660 55.687 56.400 -0.089 0.000 0.878 304 E CB 2.052 31.695 29.700 -0.096 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.646 123.448 119.914 -0.187 0.000 2.623 305 V HA 0.392 4.512 4.120 0.000 0.000 0.304 305 V C -0.282 175.605 176.094 -0.346 0.000 1.054 305 V CA -0.627 61.479 62.300 -0.324 0.000 0.882 305 V CB 1.670 33.169 31.823 -0.539 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.139 124.534 120.570 -0.290 0.000 2.406 306 I HA 0.500 4.670 4.170 0.000 0.000 0.290 306 I C -0.472 175.514 176.117 -0.219 0.000 0.999 306 I CA -0.584 60.600 61.300 -0.193 0.000 1.124 306 I CB 1.533 39.501 38.000 -0.054 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.446 123.525 119.070 0.015 0.000 2.472 307 H HA 0.432 4.988 4.556 0.000 0.000 0.335 307 H C -0.179 175.166 175.328 0.027 0.000 1.136 307 H CA -0.472 55.624 56.048 0.080 0.000 1.264 307 H CB 1.050 30.864 29.762 0.087 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.235 121.076 118.700 0.236 0.000 2.793 308 N HA 0.093 4.833 4.740 0.000 0.000 0.251 308 N C -2.038 173.659 175.510 0.312 0.000 1.308 308 N CA -0.579 52.560 53.050 0.148 0.000 0.781 308 N CB 0.263 38.826 38.487 0.126 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.688 119.623 120.300 0.019 0.000 2.713 309 Y HA 0.663 5.213 4.550 0.000 0.000 0.335 309 Y C 0.605 176.324 175.900 -0.302 0.000 1.222 309 Y CA -0.648 57.437 58.100 -0.024 0.000 1.061 309 Y CB 0.788 39.300 38.460 0.087 0.000 1.314 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 0.790 109.612 108.800 0.037 0.000 2.130 310 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 310 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 310 G C -0.168 174.538 174.900 -0.322 0.000 0.999 310 G CA 0.258 45.298 45.100 -0.099 0.000 0.686 310 G HN 1.096 nan 8.290 nan 0.000 0.515 311 H N 0.346 119.303 119.070 -0.188 0.000 2.562 311 H HA 0.394 4.950 4.556 0.000 0.000 0.272 311 H C 2.230 176.964 175.328 -0.990 0.000 1.019 311 H CA 1.402 57.140 56.048 -0.516 0.000 1.160 311 H CB -0.014 29.575 29.762 -0.287 0.000 1.334 311 H HN 1.276 nan 8.280 nan 0.000 0.611 312 G N 0.484 109.012 108.800 -0.452 0.000 2.594 312 G HA2 -0.375 3.585 3.960 0.000 0.000 0.297 312 G HA3 -0.375 3.585 3.960 0.000 0.000 0.297 312 G C 1.367 176.107 174.900 -0.266 0.000 1.273 312 G CA 0.136 45.041 45.100 -0.325 0.000 0.974 312 G HN 0.569 nan 8.290 nan 0.000 0.552 313 G N -0.547 108.240 108.800 -0.022 0.000 3.262 313 G HA2 0.442 4.402 3.960 0.000 0.000 0.228 313 G HA3 0.442 4.402 3.960 0.000 0.000 0.228 313 G C 0.591 175.663 174.900 0.288 0.000 1.197 313 G CA 1.226 46.361 45.100 0.058 0.000 0.819 313 G HN 1.347 nan 8.290 nan 0.000 0.531 314 Y N -3.072 117.311 120.300 0.138 0.000 2.698 314 Y HA 0.487 5.037 4.550 0.000 0.000 0.261 314 Y C 1.546 177.473 175.900 0.045 0.000 1.104 314 Y CA -1.171 56.964 58.100 0.058 0.000 1.145 314 Y CB -0.092 38.354 38.460 -0.022 0.000 1.191 314 Y HN -0.081 nan 8.280 nan 0.000 0.564 315 G N 1.609 110.416 108.800 0.012 0.000 2.433 315 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 315 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 315 G C 1.394 176.355 174.900 0.102 0.000 1.186 315 G CA 1.345 46.445 45.100 -0.001 0.000 0.779 315 G HN 0.458 nan 8.290 nan 0.000 0.543 316 L N 0.346 121.633 121.223 0.106 0.000 2.017 316 L HA -0.107 4.233 4.340 0.000 0.000 0.208 316 L C 3.200 180.265 176.870 0.326 0.000 1.073 316 L CA 1.648 56.586 54.840 0.164 0.000 0.745 316 L CB -0.840 41.267 42.059 0.080 0.000 0.894 316 L HN 0.172 nan 8.230 nan 0.000 0.432 317 T N -0.515 114.123 114.554 0.141 0.000 2.822 317 T HA -0.206 4.145 4.350 0.000 0.000 0.270 317 T C 1.624 176.381 174.700 0.094 0.000 1.064 317 T CA 1.487 63.536 62.100 -0.085 0.000 1.131 317 T CB -0.026 68.561 68.868 -0.469 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.289 121.008 120.570 0.248 0.000 4.338 318 I HA 0.079 4.249 4.170 0.000 0.000 0.329 318 I C 2.184 178.429 176.117 0.212 0.000 1.378 318 I CA -0.152 61.324 61.300 0.295 0.000 1.170 318 I CB 0.134 38.369 38.000 0.392 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.764 119.918 119.070 0.141 0.000 2.325 319 H HA -0.348 4.208 4.556 0.000 0.000 0.293 319 H C 1.849 177.234 175.328 0.094 0.000 1.106 319 H CA 2.246 58.333 56.048 0.065 0.000 1.247 319 H CB -1.209 28.653 29.762 0.167 0.000 1.359 319 H HN 0.609 nan 8.280 nan 0.000 0.488 320 W N 2.917 123.776 121.300 -0.734 0.000 2.363 320 W HA -0.108 4.552 4.660 0.000 0.000 0.296 320 W C 2.604 178.961 176.519 -0.271 0.000 1.212 320 W CA 1.664 58.683 57.345 -0.543 0.000 1.260 320 W CB -0.409 28.650 29.460 -0.668 0.000 1.131 320 W HN 0.411 nan 8.180 nan 0.000 0.530 321 G N 0.516 109.270 108.800 -0.076 0.000 2.480 321 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 321 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 321 G C 1.507 176.021 174.900 -0.643 0.000 1.200 321 G CA 1.727 46.753 45.100 -0.122 0.000 0.782 321 G HN 0.320 nan 8.290 nan 0.000 0.554 322 C N 1.155 119.961 119.300 -0.822 0.000 2.401 322 C HA 0.035 4.495 4.460 0.000 0.000 0.276 322 C C 3.555 178.217 174.990 -0.546 0.000 1.233 322 C CA 0.958 59.438 59.018 -0.898 0.000 1.753 322 C CB -1.218 26.229 27.740 -0.487 0.000 2.029 322 C HN 0.587 nan 8.230 nan 0.000 0.478 323 A N 0.434 122.962 122.820 -0.486 0.000 1.883 323 A HA -0.130 4.190 4.320 0.000 0.000 0.217 323 A C 2.148 179.425 177.584 -0.513 0.000 1.186 323 A CA 1.648 53.390 52.037 -0.491 0.000 0.624 323 A CB -0.668 17.939 19.000 -0.655 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.002 119.851 121.223 -0.616 0.000 2.012 324 L HA -0.232 4.108 4.340 0.000 0.000 0.210 324 L C 2.706 179.453 176.870 -0.204 0.000 1.073 324 L CA 1.862 56.460 54.840 -0.404 0.000 0.748 324 L CB -0.559 41.323 42.059 -0.296 0.000 0.891 324 L HN 0.485 nan 8.230 nan 0.000 0.431 325 E N 0.333 120.400 120.200 -0.223 0.000 2.038 325 E HA -0.199 4.151 4.350 0.000 0.000 0.195 325 E C 2.103 178.664 176.600 -0.065 0.000 1.000 325 E CA 1.635 57.978 56.400 -0.095 0.000 0.803 325 E CB -0.326 29.265 29.700 -0.182 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.904 120.740 119.914 -0.129 0.000 2.392 326 V HA -0.319 3.801 4.120 0.000 0.000 0.249 326 V C 2.338 178.444 176.094 0.020 0.000 1.059 326 V CA 1.848 64.115 62.300 -0.055 0.000 1.051 326 V CB -1.040 30.729 31.823 -0.091 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.005 122.806 122.820 -0.015 0.000 1.865 327 A HA -0.315 4.005 4.320 0.000 0.000 0.217 327 A C 2.334 180.047 177.584 0.214 0.000 1.191 327 A CA 2.406 54.506 52.037 0.106 0.000 0.623 327 A CB -0.582 18.425 19.000 0.012 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.133 120.338 120.400 0.118 0.000 2.020 328 K HA -0.184 4.136 4.320 0.000 0.000 0.212 328 K C 1.958 178.625 176.600 0.111 0.000 1.050 328 K CA 1.950 58.310 56.287 0.122 0.000 0.929 328 K CB -0.468 32.085 32.500 0.088 0.000 0.714 328 K HN 0.490 nan 8.250 nan 0.000 0.443 329 L N -0.028 121.246 121.223 0.086 0.000 2.012 329 L HA -0.174 4.166 4.340 0.000 0.000 0.210 329 L C 2.597 179.494 176.870 0.045 0.000 1.073 329 L CA 1.467 56.338 54.840 0.052 0.000 0.748 329 L CB -0.751 41.332 42.059 0.041 0.000 0.891 329 L HN 0.226 nan 8.230 nan 0.000 0.431 330 F N 1.372 121.290 119.950 -0.054 0.000 2.236 330 F HA -0.157 4.370 4.527 0.000 0.000 0.302 330 F C 2.086 177.772 175.800 -0.190 0.000 1.073 330 F CA 1.312 59.241 58.000 -0.119 0.000 1.336 330 F CB -0.391 38.537 39.000 -0.120 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.286 109.089 108.800 0.005 0.000 2.414 331 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 331 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 331 G C 1.721 176.515 174.900 -0.177 0.000 1.188 331 G CA 0.689 45.745 45.100 -0.073 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.008 120.353 120.400 -0.092 0.000 2.074 332 K HA -0.076 4.244 4.320 0.000 0.000 0.209 332 K C 2.548 179.044 176.600 -0.173 0.000 1.048 332 K CA 1.165 57.394 56.287 -0.097 0.000 0.926 332 K CB -0.463 32.006 32.500 -0.052 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.018 121.781 119.914 -0.250 0.000 2.287 333 V HA -0.256 3.864 4.120 0.000 0.000 0.248 333 V C 2.265 178.133 176.094 -0.377 0.000 1.053 333 V CA 1.644 63.760 62.300 -0.306 0.000 1.027 333 V CB -0.356 31.240 31.823 -0.379 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.257 121.146 121.223 -0.558 0.000 2.083 334 L HA -0.225 4.115 4.340 0.000 0.000 0.209 334 L C 2.722 179.444 176.870 -0.247 0.000 1.083 334 L CA 2.220 56.781 54.840 -0.465 0.000 0.752 334 L CB -0.795 40.930 42.059 -0.557 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.435 120.524 120.200 -0.185 0.000 2.110 335 E HA -0.259 4.091 4.350 0.000 0.000 0.193 335 E C 1.643 178.187 176.600 -0.093 0.000 0.988 335 E CA 1.326 57.664 56.400 -0.104 0.000 0.804 335 E CB -0.347 29.318 29.700 -0.058 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.747 120.881 120.200 -0.109 0.000 2.265 336 E HA -0.162 4.188 4.350 0.000 0.000 0.196 336 E C 2.086 178.633 176.600 -0.089 0.000 0.996 336 E CA 0.762 57.108 56.400 -0.089 0.000 0.832 336 E CB -0.178 29.465 29.700 -0.094 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.900 121.332 120.500 -0.113 0.000 2.317 337 R HA -0.016 4.324 4.340 0.000 0.000 0.208 337 R C -0.074 176.179 176.300 -0.078 0.000 0.914 337 R CA 0.268 56.308 56.100 -0.100 0.000 1.060 337 R CB 0.116 30.338 30.300 -0.130 0.000 1.015 337 R HN -0.013 nan 8.270 nan 0.000 0.498 338 N N 0.666 119.324 118.700 -0.072 0.000 2.741 338 N HA -0.206 4.534 4.740 0.000 0.000 0.250 338 N C -0.569 174.912 175.510 -0.048 0.000 1.115 338 N CA 1.458 54.478 53.050 -0.050 0.000 0.724 338 N CB -1.426 37.039 38.487 -0.037 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.180 121.223 -0.072 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 339 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502