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 1obi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLADLQRR IETGELSPNA AIAQSHAAIE AREKEVHAFV RHDKSARAQA DATA SEQUENCE SGPLRGIAVG IKDIIDTANM PTEMGSEIYR GWQPRSDAPV VMMLKRAGAT DATA SEQUENCE IIGKTTTTAF ASRDPTATLN PHNTGHSPGA SSSGSAAAVG AGMIPLALGT DATA SEQUENCE QTGGSVIRPA AYCGTAAIKP SFRMLPTVGV KCYSWALDTV GLFGARAEDL DATA SEQUENCE ARGLLAMTGR SEFSGIVPAK APRIGVVRQE FAGAVEPAAE QGLQAAIKAA DATA SEQUENCE ERAGASVQAI DLPEAVHEAW RIHPIIQDFE AHRALAWEFS EHHDEIAPML DATA SEQUENCE RASLDATVGL TPKEYDEARR IGRRGRRELG EVFEGVDVLL TYSAPGTAPA DATA SEQUENCE KALASTGDPR YNRLWTLMGN PCVNVPVLKV GGLPIGVQVI ARFGNDAHAL DATA SEQUENCE ATAWFLEDAL AKS 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 1.059 121.618 120.570 -0.018 0.000 2.342 2 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 2 I C 0.195 176.295 176.117 -0.029 0.000 1.010 2 I CA -0.324 60.962 61.300 -0.022 0.000 1.308 2 I CB 1.667 39.654 38.000 -0.022 0.000 1.400 2 I HN 0.538 nan 8.210 nan 0.000 0.488 3 S N 5.596 121.275 115.700 -0.034 0.000 2.452 3 S HA 0.171 4.640 4.470 -0.001 0.000 0.284 3 S C 0.736 175.308 174.600 -0.046 0.000 1.171 3 S CA -0.785 57.385 58.200 -0.050 0.000 1.064 3 S CB 0.782 63.948 63.200 -0.057 0.000 0.967 3 S HN 0.559 nan 8.310 nan 0.000 0.484 4 L N 7.023 128.215 121.223 -0.052 0.000 2.056 4 L HA 0.188 4.527 4.340 -0.001 0.000 0.207 4 L C 2.282 179.126 176.870 -0.044 0.000 1.078 4 L CA 2.505 57.319 54.840 -0.044 0.000 0.749 4 L CB -1.532 40.498 42.059 -0.048 0.000 0.901 4 L HN 0.750 nan 8.230 nan 0.000 0.433 5 A N -0.419 122.363 122.820 -0.063 0.000 1.940 5 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 5 A C 2.057 179.625 177.584 -0.028 0.000 1.176 5 A CA 1.912 53.918 52.037 -0.052 0.000 0.631 5 A CB -1.099 17.847 19.000 -0.091 0.000 0.814 5 A HN 0.644 nan 8.150 nan 0.000 0.446 6 D N -0.219 120.162 120.400 -0.033 0.000 2.084 6 D HA -0.115 4.524 4.640 -0.001 0.000 0.196 6 D C 1.852 178.146 176.300 -0.009 0.000 0.985 6 D CA 1.368 55.358 54.000 -0.016 0.000 0.826 6 D CB -0.242 40.546 40.800 -0.020 0.000 0.978 6 D HN 0.392 nan 8.370 nan 0.000 0.456 7 L N 0.055 121.270 121.223 -0.014 0.000 2.042 7 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 7 L C 2.780 179.647 176.870 -0.004 0.000 1.076 7 L CA 1.189 56.023 54.840 -0.009 0.000 0.749 7 L CB -0.597 41.454 42.059 -0.013 0.000 0.893 7 L HN 0.226 nan 8.230 nan 0.000 0.432 8 Q N -0.132 119.664 119.800 -0.006 0.000 2.045 8 Q HA -0.264 4.076 4.340 -0.001 0.000 0.206 8 Q C 2.440 178.444 176.000 0.006 0.000 0.991 8 Q CA 1.891 57.693 55.803 -0.001 0.000 0.851 8 Q CB -0.125 28.613 28.738 -0.001 0.000 0.911 8 Q HN 0.473 nan 8.270 nan 0.000 0.418 9 R N -0.032 120.473 120.500 0.009 0.000 2.081 9 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 9 R C 2.326 178.634 176.300 0.012 0.000 1.131 9 R CA 1.150 57.258 56.100 0.015 0.000 0.960 9 R CB -0.172 30.140 30.300 0.020 0.000 0.856 9 R HN 0.200 nan 8.270 nan 0.000 0.436 10 R N 0.272 120.778 120.500 0.009 0.000 2.115 10 R HA -0.039 4.300 4.340 -0.001 0.000 0.230 10 R C 2.231 178.536 176.300 0.007 0.000 1.111 10 R CA 1.079 57.184 56.100 0.008 0.000 0.976 10 R CB -0.179 30.124 30.300 0.005 0.000 0.870 10 R HN 0.277 nan 8.270 nan 0.000 0.445 11 I N 0.251 120.825 120.570 0.006 0.000 2.406 11 I HA -0.172 3.997 4.170 -0.001 0.000 0.249 11 I C 2.366 178.488 176.117 0.008 0.000 1.122 11 I CA 0.889 62.193 61.300 0.007 0.000 1.431 11 I CB -0.133 37.870 38.000 0.005 0.000 1.087 11 I HN 0.077 nan 8.210 nan 0.000 0.424 12 E N 1.254 121.459 120.200 0.010 0.000 2.077 12 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 12 E C 2.128 178.735 176.600 0.011 0.000 0.989 12 E CA 2.271 58.678 56.400 0.011 0.000 0.800 12 E CB -0.232 29.477 29.700 0.014 0.000 0.746 12 E HN 0.519 nan 8.360 nan 0.000 0.452 13 T N -3.939 110.622 114.554 0.011 0.000 2.904 13 T HA 0.145 4.494 4.350 -0.001 0.000 0.267 13 T C 1.673 176.379 174.700 0.009 0.000 1.059 13 T CA 1.102 63.209 62.100 0.011 0.000 1.137 13 T CB 0.019 68.894 68.868 0.012 0.000 0.879 13 T HN 0.350 nan 8.240 nan 0.000 0.467 14 G N 0.784 109.590 108.800 0.009 0.000 2.229 14 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.189 14 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.189 14 G C 0.643 175.547 174.900 0.007 0.000 1.000 14 G CA 0.576 45.681 45.100 0.008 0.000 0.663 14 G HN 0.561 nan 8.290 nan 0.000 0.493 15 E N -0.662 119.542 120.200 0.007 0.000 2.160 15 E HA 0.012 4.362 4.350 -0.001 0.000 0.195 15 E C 0.741 177.345 176.600 0.006 0.000 0.991 15 E CA 1.071 57.475 56.400 0.007 0.000 0.810 15 E CB -0.019 29.686 29.700 0.007 0.000 0.742 15 E HN 0.529 nan 8.360 nan 0.000 0.466 16 L N 0.591 121.818 121.223 0.006 0.000 2.408 16 L HA 0.285 4.625 4.340 -0.001 0.000 0.268 16 L C -0.733 176.141 176.870 0.007 0.000 0.986 16 L CA -0.658 54.185 54.840 0.006 0.000 0.820 16 L CB 1.974 44.036 42.059 0.005 0.000 1.303 16 L HN 0.040 nan 8.230 nan 0.000 0.411 17 S N 3.671 119.376 115.700 0.008 0.000 2.610 17 S HA 0.585 5.055 4.470 -0.001 0.000 0.273 17 S C -2.143 172.463 174.600 0.011 0.000 1.274 17 S CA -0.996 57.209 58.200 0.009 0.000 1.023 17 S CB 1.224 64.429 63.200 0.009 0.000 0.962 17 S HN 0.605 nan 8.310 nan 0.000 0.523 18 P HA -0.062 nan 4.420 nan 0.000 0.216 18 P C 1.120 178.432 177.300 0.020 0.000 1.153 18 P CA 1.016 64.124 63.100 0.013 0.000 0.848 18 P CB -0.012 31.695 31.700 0.013 0.000 0.787 19 N N -0.460 118.254 118.700 0.022 0.000 2.120 19 N HA -0.133 4.607 4.740 -0.001 0.000 0.188 19 N C 1.693 177.224 175.510 0.036 0.000 1.024 19 N CA 1.646 54.715 53.050 0.031 0.000 0.852 19 N CB -0.917 37.584 38.487 0.022 0.000 1.003 19 N HN 0.065 nan 8.380 nan 0.000 0.424 20 A N 0.892 123.727 122.820 0.025 0.000 1.930 20 A HA 0.102 4.421 4.320 -0.001 0.000 0.217 20 A C 2.373 179.971 177.584 0.024 0.000 1.175 20 A CA 1.665 53.716 52.037 0.024 0.000 0.627 20 A CB -0.652 18.357 19.000 0.015 0.000 0.815 20 A HN 0.309 nan 8.150 nan 0.000 0.443 21 A N 0.090 122.920 122.820 0.018 0.000 1.877 21 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 21 A C 1.978 179.566 177.584 0.007 0.000 1.186 21 A CA 1.649 53.691 52.037 0.008 0.000 0.620 21 A CB -0.460 18.541 19.000 0.002 0.000 0.822 21 A HN 0.386 nan 8.150 nan 0.000 0.443 22 I N -0.039 120.545 120.570 0.023 0.000 2.315 22 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 22 I C 2.854 179.038 176.117 0.112 0.000 1.117 22 I CA 1.289 62.603 61.300 0.024 0.000 1.404 22 I CB -1.536 36.504 38.000 0.067 0.000 1.071 22 I HN 0.361 nan 8.210 nan 0.000 0.419 23 A N -0.121 122.781 122.820 0.137 0.000 2.019 23 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 23 A C 2.255 179.902 177.584 0.105 0.000 1.164 23 A CA 1.391 53.524 52.037 0.159 0.000 0.644 23 A CB -0.472 18.575 19.000 0.078 0.000 0.805 23 A HN 0.376 nan 8.150 nan 0.000 0.449 24 Q N -0.031 119.798 119.800 0.048 0.000 2.046 24 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 24 Q C 2.416 178.413 176.000 -0.004 0.000 0.975 24 Q CA 2.063 57.877 55.803 0.017 0.000 0.836 24 Q CB -0.199 28.540 28.738 0.001 0.000 0.896 24 Q HN 0.647 nan 8.270 nan 0.000 0.428 25 S N -0.357 115.315 115.700 -0.046 0.000 2.348 25 S HA -0.162 4.307 4.470 -0.001 0.000 0.221 25 S C 1.675 176.195 174.600 -0.133 0.000 1.033 25 S CA 1.095 59.225 58.200 -0.116 0.000 1.010 25 S CB -0.535 62.550 63.200 -0.192 0.000 0.891 25 S HN 0.468 nan 8.310 nan 0.000 0.442 26 H N 1.595 120.649 119.070 -0.027 0.000 2.357 26 H HA -0.095 4.461 4.556 -0.001 0.000 0.296 26 H C 2.478 177.801 175.328 -0.008 0.000 1.108 26 H CA 1.559 57.616 56.048 0.015 0.000 1.273 26 H CB -0.671 29.133 29.762 0.071 0.000 1.367 26 H HN 0.449 nan 8.280 nan 0.000 0.498 27 A N 1.024 123.908 122.820 0.107 0.000 1.873 27 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 27 A C 2.740 180.324 177.584 -0.001 0.000 1.186 27 A CA 1.695 53.760 52.037 0.047 0.000 0.616 27 A CB -0.846 18.174 19.000 0.033 0.000 0.823 27 A HN 0.434 nan 8.150 nan 0.000 0.442 28 A N -0.082 122.724 122.820 -0.024 0.000 1.940 28 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 28 A C 2.108 179.652 177.584 -0.066 0.000 1.176 28 A CA 1.591 53.603 52.037 -0.041 0.000 0.631 28 A CB -0.614 18.361 19.000 -0.042 0.000 0.814 28 A HN 0.521 nan 8.150 nan 0.000 0.446 29 I N -1.183 119.309 120.570 -0.130 0.000 2.233 29 I HA -0.184 3.986 4.170 -0.001 0.000 0.243 29 I C 2.521 178.554 176.117 -0.141 0.000 1.093 29 I CA 1.506 62.672 61.300 -0.225 0.000 1.380 29 I CB -0.335 37.268 38.000 -0.661 0.000 1.067 29 I HN 0.254 nan 8.210 nan 0.000 0.413 30 E N 1.236 121.398 120.200 -0.063 0.000 2.077 30 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 30 E C 2.178 178.765 176.600 -0.021 0.000 0.989 30 E CA 1.543 57.942 56.400 -0.001 0.000 0.800 30 E CB -0.223 29.501 29.700 0.041 0.000 0.746 30 E HN 0.439 nan 8.360 nan 0.000 0.452 31 A N 0.054 122.858 122.820 -0.026 0.000 2.019 31 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 31 A C 1.773 179.333 177.584 -0.040 0.000 1.164 31 A CA 1.347 53.367 52.037 -0.028 0.000 0.644 31 A CB -0.050 18.936 19.000 -0.024 0.000 0.805 31 A HN 0.063 nan 8.150 nan 0.000 0.449 32 R N -1.939 118.531 120.500 -0.050 0.000 2.517 32 R HA 0.091 4.430 4.340 -0.001 0.000 0.265 32 R C 1.494 177.743 176.300 -0.085 0.000 0.921 32 R CA 0.613 56.676 56.100 -0.062 0.000 1.054 32 R CB -0.148 30.120 30.300 -0.054 0.000 1.340 32 R HN 0.487 nan 8.270 nan 0.000 0.551 33 E N 2.521 122.678 120.200 -0.072 0.000 2.130 33 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 33 E C 1.395 177.878 176.600 -0.195 0.000 0.998 33 E CA 1.655 58.011 56.400 -0.073 0.000 0.806 33 E CB 0.075 29.752 29.700 -0.038 0.000 0.738 33 E HN 0.157 nan 8.360 nan 0.000 0.459 34 K N -0.245 120.049 120.400 -0.176 0.000 2.147 34 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 34 K C 2.042 178.358 176.600 -0.473 0.000 1.049 34 K CA 1.591 57.737 56.287 -0.235 0.000 0.936 34 K CB -0.098 32.349 32.500 -0.089 0.000 0.722 34 K HN 0.450 nan 8.250 nan 0.000 0.446 35 E N -0.151 119.841 120.200 -0.347 0.000 2.216 35 E HA -0.033 4.316 4.350 -0.001 0.000 0.192 35 E C 1.712 178.131 176.600 -0.302 0.000 0.973 35 E CA 0.401 56.642 56.400 -0.264 0.000 0.851 35 E CB 0.072 29.719 29.700 -0.089 0.000 0.804 35 E HN -0.071 nan 8.360 nan 0.000 0.477 36 V N 0.688 120.426 119.914 -0.294 0.000 2.599 36 V HA -0.080 4.039 4.120 -0.001 0.000 0.245 36 V C 0.017 176.127 176.094 0.027 0.000 1.046 36 V CA 1.258 63.508 62.300 -0.084 0.000 1.065 36 V CB -1.071 30.721 31.823 -0.052 0.000 0.703 36 V HN 0.425 nan 8.190 nan 0.000 0.464 37 H N -0.865 118.230 119.070 0.041 0.000 2.819 37 H HA -0.163 4.393 4.556 -0.001 0.000 0.315 37 H C 1.143 176.495 175.328 0.040 0.000 1.242 37 H CA 0.538 56.618 56.048 0.053 0.000 1.157 37 H CB -1.713 28.068 29.762 0.033 0.000 1.451 37 H HN 0.458 nan 8.280 nan 0.000 0.430 38 A N -0.683 122.202 122.820 0.109 0.000 2.132 38 A HA 0.275 4.595 4.320 -0.001 0.000 0.213 38 A C 0.412 177.906 177.584 -0.150 0.000 1.154 38 A CA 0.349 52.359 52.037 -0.046 0.000 0.753 38 A CB 0.358 19.264 19.000 -0.156 0.000 0.826 38 A HN 0.234 nan 8.150 nan 0.000 0.469 39 F N -1.616 118.330 119.950 -0.006 0.000 2.421 39 F HA 0.407 4.934 4.527 -0.001 0.000 0.337 39 F C 1.196 177.016 175.800 0.034 0.000 1.105 39 F CA -0.396 57.606 58.000 0.003 0.000 1.049 39 F CB 1.892 40.894 39.000 0.003 0.000 1.139 39 F HN -0.167 nan 8.300 nan 0.000 0.479 40 V N 2.322 122.353 119.914 0.195 0.000 2.649 40 V HA 0.084 4.203 4.120 -0.001 0.000 0.248 40 V C 0.535 176.729 176.094 0.167 0.000 1.054 40 V CA 1.079 63.461 62.300 0.137 0.000 1.073 40 V CB -0.345 31.527 31.823 0.082 0.000 0.699 40 V HN 0.599 nan 8.190 nan 0.000 0.463 41 R N -0.736 119.902 120.500 0.229 0.000 2.548 41 R HA 0.396 4.736 4.340 -0.001 0.000 0.280 41 R C -1.003 175.450 176.300 0.255 0.000 1.061 41 R CA -0.486 55.730 56.100 0.193 0.000 0.915 41 R CB 1.753 32.131 30.300 0.129 0.000 1.210 41 R HN 0.417 nan 8.270 nan 0.000 0.442 42 H N 2.202 121.270 119.070 -0.004 0.000 2.638 42 H HA 0.131 4.686 4.556 -0.001 0.000 0.303 42 H C -0.998 174.289 175.328 -0.068 0.000 1.034 42 H CA -0.702 55.242 56.048 -0.174 0.000 1.225 42 H CB 1.231 30.786 29.762 -0.344 0.000 1.394 42 H HN 0.474 nan 8.280 nan 0.000 0.477 43 D N 5.085 125.561 120.400 0.127 0.000 2.383 43 D HA 0.001 4.640 4.640 -0.001 0.000 0.245 43 D C 0.701 176.965 176.300 -0.060 0.000 1.263 43 D CA -0.035 53.972 54.000 0.011 0.000 0.936 43 D CB 0.710 41.555 40.800 0.076 0.000 1.053 43 D HN 0.635 nan 8.370 nan 0.000 0.507 44 K N 0.973 121.146 120.400 -0.378 0.000 2.360 44 K HA -0.094 4.226 4.320 -0.001 0.000 0.201 44 K C 1.508 177.907 176.600 -0.336 0.000 1.046 44 K CA 0.905 56.910 56.287 -0.470 0.000 0.945 44 K CB 0.133 32.341 32.500 -0.486 0.000 0.750 44 K HN 0.345 nan 8.250 nan 0.000 0.464 45 S N -0.115 115.490 115.700 -0.158 0.000 2.556 45 S HA 0.222 4.691 4.470 -0.001 0.000 0.216 45 S C 0.625 175.219 174.600 -0.010 0.000 0.970 45 S CA -0.508 57.622 58.200 -0.118 0.000 0.912 45 S CB 0.253 63.404 63.200 -0.082 0.000 0.790 45 S HN 0.169 nan 8.310 nan 0.000 0.504 46 A N 2.301 125.191 122.820 0.117 0.000 2.545 46 A HA 0.414 4.733 4.320 -0.001 0.000 0.253 46 A C 0.476 178.194 177.584 0.223 0.000 1.074 46 A CA -0.135 52.008 52.037 0.176 0.000 0.760 46 A CB 0.006 19.134 19.000 0.214 0.000 1.005 46 A HN 0.663 nan 8.150 nan 0.000 0.506 47 R N 1.656 122.224 120.500 0.114 0.000 2.828 47 R HA 0.668 5.007 4.340 -0.001 0.000 0.264 47 R C 0.131 176.473 176.300 0.069 0.000 1.022 47 R CA -0.453 55.704 56.100 0.094 0.000 1.021 47 R CB 1.771 32.097 30.300 0.043 0.000 1.163 47 R HN 0.796 nan 8.270 nan 0.000 0.494 48 A N 1.367 124.221 122.820 0.058 0.000 2.332 48 A HA 0.185 4.504 4.320 -0.001 0.000 0.258 48 A C -0.288 177.311 177.584 0.025 0.000 1.087 48 A CA -0.216 51.843 52.037 0.037 0.000 0.802 48 A CB 0.455 19.475 19.000 0.032 0.000 1.042 48 A HN 0.625 nan 8.150 nan 0.000 0.489 49 Q N -0.322 119.490 119.800 0.019 0.000 2.205 49 Q HA 0.520 4.859 4.340 -0.001 0.000 0.249 49 Q C 0.901 176.908 176.000 0.012 0.000 0.948 49 Q CA -0.140 55.672 55.803 0.015 0.000 0.895 49 Q CB 1.715 30.460 28.738 0.013 0.000 1.249 49 Q HN 0.827 nan 8.270 nan 0.000 0.458 50 A N 0.792 123.618 122.820 0.010 0.000 2.119 50 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 50 A C 0.614 178.203 177.584 0.009 0.000 1.152 50 A CA 1.045 53.087 52.037 0.009 0.000 0.708 50 A CB 0.112 19.116 19.000 0.008 0.000 0.805 50 A HN 0.635 nan 8.150 nan 0.000 0.460 51 S N -3.115 112.590 115.700 0.009 0.000 2.685 51 S HA 0.737 5.207 4.470 -0.001 0.000 0.282 51 S C -0.120 174.485 174.600 0.008 0.000 1.159 51 S CA -0.149 58.056 58.200 0.008 0.000 0.833 51 S CB 1.164 64.368 63.200 0.008 0.000 1.151 51 S HN 2.027 nan 8.310 nan 0.000 0.485 52 G N 0.936 109.741 108.800 0.009 0.000 2.617 52 G HA2 0.081 4.041 3.960 -0.001 0.000 0.686 52 G HA3 0.081 4.041 3.960 -0.001 0.000 0.686 52 G C -2.359 172.546 174.900 0.008 0.000 1.214 52 G CA -0.289 44.816 45.100 0.009 0.000 0.796 52 G HN 0.625 nan 8.290 nan 0.000 0.654 53 P HA 0.002 nan 4.420 nan 0.000 0.225 53 P C 1.392 178.693 177.300 0.003 0.000 1.148 53 P CA 0.927 64.031 63.100 0.008 0.000 0.779 53 P CB 0.192 31.898 31.700 0.011 0.000 0.780 54 L N -0.393 120.831 121.223 0.001 0.000 2.857 54 L HA 0.208 4.548 4.340 -0.001 0.000 0.249 54 L C 1.175 178.045 176.870 -0.000 0.000 1.172 54 L CA -0.604 54.234 54.840 -0.003 0.000 0.980 54 L CB -0.193 41.862 42.059 -0.006 0.000 1.299 54 L HN -0.040 nan 8.230 nan 0.000 0.535 55 R N 0.161 120.663 120.500 0.003 0.000 2.570 55 R HA 0.290 4.629 4.340 -0.001 0.000 0.277 55 R C 0.910 177.213 176.300 0.004 0.000 1.039 55 R CA 0.698 56.801 56.100 0.006 0.000 1.065 55 R CB 0.081 30.386 30.300 0.008 0.000 0.964 55 R HN 0.169 nan 8.270 nan 0.000 0.428 56 G N 2.459 111.263 108.800 0.005 0.000 2.176 56 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.253 56 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.253 56 G C 0.056 174.952 174.900 -0.006 0.000 0.979 56 G CA 0.042 45.144 45.100 0.003 0.000 0.641 56 G HN 0.566 nan 8.290 nan 0.000 0.530 57 I N 1.938 122.504 120.570 -0.008 0.000 2.297 57 I HA 0.610 4.780 4.170 -0.001 0.000 0.291 57 I C 0.895 177.001 176.117 -0.018 0.000 1.033 57 I CA -0.747 60.544 61.300 -0.015 0.000 1.253 57 I CB 0.539 38.531 38.000 -0.013 0.000 1.396 57 I HN 0.334 nan 8.210 nan 0.000 0.476 58 A N 7.254 130.054 122.820 -0.033 0.000 2.331 58 A HA 0.677 4.996 4.320 -0.001 0.000 0.283 58 A C -0.198 177.380 177.584 -0.009 0.000 1.142 58 A CA -0.330 51.682 52.037 -0.041 0.000 0.812 58 A CB 0.747 19.686 19.000 -0.102 0.000 1.074 58 A HN 0.482 nan 8.150 nan 0.000 0.497 59 V N 1.565 121.487 119.914 0.014 0.000 2.709 59 V HA 0.673 4.793 4.120 -0.001 0.000 0.308 59 V C 0.689 176.820 176.094 0.062 0.000 1.062 59 V CA -0.321 61.996 62.300 0.029 0.000 0.901 59 V CB 1.878 33.713 31.823 0.020 0.000 1.003 59 V HN 1.181 nan 8.190 nan 0.000 0.425 60 G N 4.034 112.856 108.800 0.037 0.000 2.356 60 G HA2 0.649 4.608 3.960 -0.001 0.000 0.298 60 G HA3 0.649 4.608 3.960 -0.001 0.000 0.298 60 G C -0.764 174.118 174.900 -0.030 0.000 1.145 60 G CA -0.390 44.706 45.100 -0.006 0.000 0.850 60 G HN 0.437 nan 8.290 nan 0.000 0.487 61 I N 1.790 122.352 120.570 -0.014 0.000 2.382 61 I HA 0.264 4.434 4.170 -0.001 0.000 0.286 61 I C 0.490 176.590 176.117 -0.027 0.000 1.002 61 I CA -1.176 60.124 61.300 -0.001 0.000 1.135 61 I CB 1.459 39.478 38.000 0.031 0.000 1.288 61 I HN 0.521 nan 8.210 nan 0.000 0.448 62 K N 4.059 124.445 120.400 -0.023 0.000 2.511 62 K HA -0.117 4.203 4.320 -0.001 0.000 0.280 62 K C 0.354 176.950 176.600 -0.007 0.000 1.008 62 K CA 0.231 56.501 56.287 -0.029 0.000 1.050 62 K CB 0.479 32.987 32.500 0.014 0.000 0.889 62 K HN 0.426 nan 8.250 nan 0.000 0.484 63 D N 4.404 124.794 120.400 -0.018 0.000 2.644 63 D HA -0.003 4.637 4.640 -0.001 0.000 0.252 63 D C 0.640 176.934 176.300 -0.010 0.000 1.254 63 D CA 0.348 54.347 54.000 -0.003 0.000 0.884 63 D CB -0.288 40.511 40.800 -0.001 0.000 1.034 63 D HN 0.577 nan 8.370 nan 0.000 0.473 64 I N -3.525 117.045 120.570 0.002 0.000 4.240 64 I HA 0.321 4.490 4.170 -0.001 0.000 0.331 64 I C -0.065 176.073 176.117 0.035 0.000 1.381 64 I CA -0.317 60.982 61.300 -0.002 0.000 1.136 64 I CB 0.374 38.383 38.000 0.016 0.000 1.137 64 I HN -0.221 nan 8.210 nan 0.000 0.411 65 I N 2.916 123.510 120.570 0.041 0.000 2.330 65 I HA 0.289 4.458 4.170 -0.001 0.000 0.289 65 I C -0.535 175.614 176.117 0.053 0.000 1.001 65 I CA -0.586 60.744 61.300 0.050 0.000 1.193 65 I CB 0.821 38.848 38.000 0.045 0.000 1.345 65 I HN -0.003 nan 8.210 nan 0.000 0.461 66 D N 5.007 125.445 120.400 0.064 0.000 2.533 66 D HA 0.115 4.754 4.640 -0.001 0.000 0.236 66 D C 0.208 176.528 176.300 0.034 0.000 1.137 66 D CA 0.655 54.692 54.000 0.062 0.000 0.867 66 D CB 0.751 41.597 40.800 0.076 0.000 1.170 66 D HN 0.570 nan 8.370 nan 0.000 0.474 67 T N -1.860 112.703 114.554 0.016 0.000 2.886 67 T HA 0.640 4.990 4.350 -0.001 0.000 0.292 67 T C 0.723 175.406 174.700 -0.027 0.000 1.012 67 T CA -0.861 61.241 62.100 0.004 0.000 0.982 67 T CB 2.000 70.877 68.868 0.014 0.000 1.018 67 T HN 0.172 nan 8.240 nan 0.000 0.451 68 A N 2.459 125.263 122.820 -0.026 0.000 1.975 68 A HA 0.033 4.353 4.320 -0.001 0.000 0.215 68 A C 2.045 179.597 177.584 -0.054 0.000 1.170 68 A CA 0.945 52.954 52.037 -0.048 0.000 0.656 68 A CB -0.515 18.465 19.000 -0.032 0.000 0.821 68 A HN 0.896 nan 8.150 nan 0.000 0.449 69 N N -0.998 117.683 118.700 -0.031 0.000 2.353 69 N HA 0.138 4.878 4.740 -0.001 0.000 0.185 69 N C 0.119 175.615 175.510 -0.024 0.000 1.098 69 N CA 0.203 53.237 53.050 -0.027 0.000 0.872 69 N CB 0.064 38.544 38.487 -0.010 0.000 0.970 69 N HN 0.437 nan 8.380 nan 0.000 0.467 70 M N 0.024 119.611 119.600 -0.022 0.000 2.501 70 M HA 0.457 4.937 4.480 -0.001 0.000 0.293 70 M C -2.812 173.472 176.300 -0.026 0.000 1.192 70 M CA -2.034 53.260 55.300 -0.009 0.000 0.886 70 M CB 2.953 35.569 32.600 0.026 0.000 1.710 70 M HN -0.312 nan 8.290 nan 0.000 0.457 71 P HA 0.111 nan 4.420 nan 0.000 0.270 71 P C -0.918 176.399 177.300 0.027 0.000 1.223 71 P CA -0.042 63.047 63.100 -0.019 0.000 0.785 71 P CB 0.460 32.172 31.700 0.020 0.000 0.923 72 T N 1.193 115.790 114.554 0.071 0.000 3.068 72 T HA 0.185 4.534 4.350 -0.001 0.000 0.364 72 T C 0.187 175.021 174.700 0.222 0.000 1.161 72 T CA -0.341 61.834 62.100 0.125 0.000 1.155 72 T CB 0.173 69.126 68.868 0.142 0.000 1.060 72 T HN 0.334 nan 8.240 nan 0.000 0.513 73 E N 3.032 123.314 120.200 0.136 0.000 2.444 73 E HA 0.089 4.439 4.350 -0.001 0.000 0.191 73 E C 0.643 177.229 176.600 -0.025 0.000 1.041 73 E CA -0.276 56.213 56.400 0.148 0.000 0.883 73 E CB -0.007 29.766 29.700 0.123 0.000 1.024 73 E HN 0.471 nan 8.360 nan 0.000 0.470 74 M N -0.600 118.912 119.600 -0.146 0.000 2.642 74 M HA -0.247 4.232 4.480 -0.001 0.000 0.184 74 M C 1.048 177.122 176.300 -0.376 0.000 0.572 74 M CA 1.397 56.480 55.300 -0.362 0.000 0.537 74 M CB -2.950 29.182 32.600 -0.779 0.000 1.960 74 M HN 0.473 nan 8.290 nan 0.000 0.659 75 G N 0.265 108.956 108.800 -0.181 0.000 2.258 75 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.274 75 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.274 75 G C 0.119 174.922 174.900 -0.162 0.000 1.021 75 G CA 0.952 45.973 45.100 -0.131 0.000 0.798 75 G HN 1.041 nan 8.290 nan 0.000 0.507 76 S N -1.237 114.351 115.700 -0.187 0.000 2.541 76 S HA 0.557 5.026 4.470 -0.001 0.000 0.280 76 S C 1.212 175.834 174.600 0.038 0.000 1.112 76 S CA 0.324 58.460 58.200 -0.107 0.000 0.925 76 S CB 1.142 64.161 63.200 -0.302 0.000 1.067 76 S HN 0.402 nan 8.310 nan 0.000 0.479 77 E N 3.515 123.750 120.200 0.058 0.000 2.204 77 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 77 E C 1.429 178.063 176.600 0.056 0.000 0.990 77 E CA 1.166 57.599 56.400 0.057 0.000 0.821 77 E CB -0.332 29.393 29.700 0.041 0.000 0.750 77 E HN 0.731 nan 8.360 nan 0.000 0.477 78 I N 0.085 120.708 120.570 0.088 0.000 2.335 78 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 78 I C 1.080 177.133 176.117 -0.105 0.000 1.129 78 I CA 1.187 62.477 61.300 -0.016 0.000 1.402 78 I CB -0.109 37.980 38.000 0.149 0.000 1.069 78 I HN 0.120 nan 8.210 nan 0.000 0.424 79 Y N 0.258 120.583 120.300 0.041 0.000 2.658 79 Y HA 0.279 4.828 4.550 -0.001 0.000 0.276 79 Y C 0.884 176.868 175.900 0.139 0.000 1.167 79 Y CA -0.895 57.256 58.100 0.085 0.000 1.230 79 Y CB -0.211 38.279 38.460 0.050 0.000 1.144 79 Y HN -0.032 nan 8.280 nan 0.000 0.529 80 R N 0.680 121.284 120.500 0.174 0.000 2.538 80 R HA 0.241 4.580 4.340 -0.001 0.000 0.282 80 R C 1.448 177.847 176.300 0.165 0.000 1.009 80 R CA 1.371 57.554 56.100 0.139 0.000 1.063 80 R CB -0.170 30.180 30.300 0.082 0.000 0.945 80 R HN 0.580 nan 8.270 nan 0.000 0.414 81 G N 3.689 112.577 108.800 0.147 0.000 2.196 81 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.268 81 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.268 81 G C 0.110 175.111 174.900 0.168 0.000 0.975 81 G CA 0.359 45.533 45.100 0.123 0.000 0.648 81 G HN 0.757 nan 8.290 nan 0.000 0.538 82 W N 1.352 122.700 121.300 0.081 0.000 2.347 82 W HA 0.491 5.151 4.660 -0.001 0.000 0.333 82 W C 0.062 176.629 176.519 0.079 0.000 1.383 82 W CA 0.222 57.629 57.345 0.103 0.000 1.283 82 W CB 0.594 30.198 29.460 0.240 0.000 1.253 82 W HN 0.211 nan 8.180 nan 0.000 0.563 83 Q N 8.396 127.623 119.800 -0.956 0.000 2.363 83 Q HA 0.402 4.742 4.340 -0.001 0.000 0.265 83 Q C -2.460 172.887 176.000 -1.089 0.000 1.032 83 Q CA -2.237 53.096 55.803 -0.784 0.000 0.746 83 Q CB 1.465 29.952 28.738 -0.418 0.000 1.237 83 Q HN 0.147 nan 8.270 nan 0.000 0.475 84 P HA 0.151 nan 4.420 nan 0.000 0.272 84 P C -0.182 176.971 177.300 -0.246 0.000 1.223 84 P CA -0.280 62.594 63.100 -0.377 0.000 0.784 84 P CB 0.967 32.621 31.700 -0.078 0.000 0.923 85 R N 1.653 122.075 120.500 -0.131 0.000 2.093 85 R HA 0.024 4.364 4.340 -0.001 0.000 0.224 85 R C 0.421 176.693 176.300 -0.048 0.000 1.101 85 R CA 1.441 57.491 56.100 -0.085 0.000 0.979 85 R CB -0.528 29.750 30.300 -0.035 0.000 0.877 85 R HN 0.606 nan 8.270 nan 0.000 0.441 86 S N -0.751 114.937 115.700 -0.020 0.000 2.677 86 S HA 0.474 4.944 4.470 -0.001 0.000 0.304 86 S C -1.053 173.548 174.600 0.002 0.000 1.108 86 S CA -1.137 57.059 58.200 -0.006 0.000 0.944 86 S CB 1.874 65.079 63.200 0.008 0.000 1.127 86 S HN 0.069 nan 8.310 nan 0.000 0.511 87 D N 1.362 121.764 120.400 0.005 0.000 2.304 87 D HA 0.496 5.135 4.640 -0.001 0.000 0.250 87 D C 0.447 176.760 176.300 0.020 0.000 1.107 87 D CA 0.081 54.088 54.000 0.012 0.000 0.885 87 D CB 1.531 42.337 40.800 0.010 0.000 1.192 87 D HN 0.828 nan 8.370 nan 0.000 0.436 88 A N 3.928 126.764 122.820 0.028 0.000 2.466 88 A HA 0.166 4.485 4.320 -0.001 0.000 0.238 88 A C -1.320 176.278 177.584 0.023 0.000 1.074 88 A CA -0.731 51.325 52.037 0.031 0.000 0.774 88 A CB 0.064 19.087 19.000 0.038 0.000 1.015 88 A HN 0.342 nan 8.150 nan 0.000 0.498 89 P HA -0.205 nan 4.420 nan 0.000 0.216 89 P C 1.620 178.928 177.300 0.014 0.000 1.154 89 P CA 2.235 65.345 63.100 0.016 0.000 0.865 89 P CB -0.297 31.411 31.700 0.015 0.000 0.789 90 V N -3.408 116.515 119.914 0.015 0.000 2.407 90 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 90 V C 2.078 178.179 176.094 0.012 0.000 1.055 90 V CA 1.852 64.159 62.300 0.012 0.000 1.049 90 V CB -1.778 30.053 31.823 0.013 0.000 0.662 90 V HN -0.046 nan 8.190 nan 0.000 0.455 91 V N -0.165 119.760 119.914 0.018 0.000 2.295 91 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 91 V C 2.803 178.905 176.094 0.014 0.000 1.049 91 V CA 2.553 64.864 62.300 0.018 0.000 1.024 91 V CB -0.628 31.208 31.823 0.021 0.000 0.648 91 V HN 0.419 nan 8.190 nan 0.000 0.447 92 M N -1.276 118.331 119.600 0.013 0.000 2.267 92 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 92 M C 2.111 178.417 176.300 0.009 0.000 1.063 92 M CA 1.760 57.066 55.300 0.011 0.000 1.090 92 M CB -1.008 31.598 32.600 0.011 0.000 1.392 92 M HN 0.348 nan 8.290 nan 0.000 0.422 93 M N -0.614 118.991 119.600 0.008 0.000 2.132 93 M HA -0.198 4.281 4.480 -0.001 0.000 0.263 93 M C 2.111 178.413 176.300 0.003 0.000 1.065 93 M CA 1.412 56.715 55.300 0.005 0.000 1.122 93 M CB -0.402 32.200 32.600 0.002 0.000 1.365 93 M HN 0.202 nan 8.290 nan 0.000 0.411 94 L N -0.200 121.024 121.223 0.002 0.000 2.027 94 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 94 L C 2.502 179.375 176.870 0.005 0.000 1.074 94 L CA 1.246 56.086 54.840 0.001 0.000 0.745 94 L CB -0.636 41.424 42.059 0.003 0.000 0.898 94 L HN 0.238 nan 8.230 nan 0.000 0.433 95 K N 0.152 120.557 120.400 0.008 0.000 2.057 95 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 95 K C 2.185 178.790 176.600 0.008 0.000 1.049 95 K CA 1.300 57.593 56.287 0.010 0.000 0.931 95 K CB -0.221 32.285 32.500 0.011 0.000 0.714 95 K HN 0.295 nan 8.250 nan 0.000 0.440 96 R N 0.316 120.821 120.500 0.008 0.000 2.189 96 R HA -0.029 4.311 4.340 -0.001 0.000 0.223 96 R C 1.935 178.240 176.300 0.008 0.000 1.092 96 R CA 0.864 56.968 56.100 0.008 0.000 0.989 96 R CB -0.091 30.214 30.300 0.009 0.000 0.876 96 R HN 0.155 nan 8.270 nan 0.000 0.457 97 A N -0.128 122.696 122.820 0.006 0.000 2.251 97 A HA 0.251 4.571 4.320 -0.001 0.000 0.209 97 A C 1.324 178.911 177.584 0.005 0.000 1.187 97 A CA 0.706 52.746 52.037 0.006 0.000 0.823 97 A CB 0.181 19.182 19.000 0.001 0.000 0.846 97 A HN 0.401 nan 8.150 nan 0.000 0.486 98 G N -2.088 106.716 108.800 0.006 0.000 2.144 98 G HA2 0.143 4.103 3.960 -0.001 0.000 0.218 98 G HA3 0.143 4.103 3.960 -0.001 0.000 0.218 98 G C 0.398 175.303 174.900 0.007 0.000 0.988 98 G CA 0.206 45.311 45.100 0.007 0.000 0.659 98 G HN 1.456 nan 8.290 nan 0.000 0.522 99 A N -0.325 122.499 122.820 0.006 0.000 2.287 99 A HA 0.790 5.110 4.320 -0.001 0.000 0.273 99 A C 0.546 178.136 177.584 0.011 0.000 1.091 99 A CA 0.795 52.835 52.037 0.005 0.000 0.817 99 A CB 0.651 19.653 19.000 0.002 0.000 1.069 99 A HN 0.732 nan 8.150 nan 0.000 0.492 100 T N 2.404 116.964 114.554 0.009 0.000 2.758 100 T HA 0.387 4.736 4.350 -0.001 0.000 0.285 100 T C -0.085 174.628 174.700 0.021 0.000 0.981 100 T CA -0.181 61.929 62.100 0.017 0.000 0.965 100 T CB 0.366 69.243 68.868 0.014 0.000 0.927 100 T HN 0.367 nan 8.240 nan 0.000 0.448 101 I N 4.682 125.273 120.570 0.034 0.000 2.329 101 I HA 0.194 4.364 4.170 -0.001 0.000 0.295 101 I C 1.196 177.355 176.117 0.069 0.000 1.109 101 I CA -0.007 61.322 61.300 0.050 0.000 1.297 101 I CB 0.003 38.031 38.000 0.047 0.000 1.433 101 I HN 0.749 nan 8.210 nan 0.000 0.509 102 I N 4.574 125.188 120.570 0.074 0.000 3.684 102 I HA 0.199 4.369 4.170 -0.001 0.000 0.304 102 I C 0.853 177.071 176.117 0.168 0.000 1.278 102 I CA 0.291 61.638 61.300 0.079 0.000 1.272 102 I CB 0.340 38.301 38.000 -0.066 0.000 1.029 102 I HN 0.720 nan 8.210 nan 0.000 0.458 103 G N 0.348 109.289 108.800 0.236 0.000 2.321 103 G HA2 0.150 4.110 3.960 -0.001 0.000 0.298 103 G HA3 0.150 4.110 3.960 -0.001 0.000 0.298 103 G C -1.813 173.268 174.900 0.303 0.000 1.385 103 G CA -0.852 44.447 45.100 0.332 0.000 0.856 103 G HN -0.189 nan 8.290 nan 0.000 0.584 104 K N 1.253 121.814 120.400 0.268 0.000 2.185 104 K HA 0.651 4.970 4.320 -0.001 0.000 0.269 104 K C 0.325 176.955 176.600 0.051 0.000 0.987 104 K CA -0.489 55.870 56.287 0.120 0.000 0.865 104 K CB 1.456 34.010 32.500 0.091 0.000 1.090 104 K HN 0.875 nan 8.250 nan 0.000 0.450 105 T N -1.591 112.884 114.554 -0.130 0.000 2.907 105 T HA 0.257 4.607 4.350 -0.001 0.000 0.284 105 T C 0.496 175.106 174.700 -0.150 0.000 1.004 105 T CA -0.808 61.112 62.100 -0.299 0.000 1.063 105 T CB 0.634 69.229 68.868 -0.455 0.000 0.992 105 T HN 0.563 nan 8.240 nan 0.000 0.483 106 T N 0.403 114.879 114.554 -0.130 0.000 2.939 106 T HA 0.354 4.704 4.350 -0.001 0.000 0.319 106 T C 0.258 174.917 174.700 -0.068 0.000 1.082 106 T CA -0.443 61.618 62.100 -0.065 0.000 1.133 106 T CB 0.457 69.303 68.868 -0.037 0.000 1.019 106 T HN 0.961 nan 8.240 nan 0.000 0.548 107 T N 1.110 115.639 114.554 -0.042 0.000 2.896 107 T HA 0.606 4.955 4.350 -0.001 0.000 0.297 107 T C 0.031 174.720 174.700 -0.019 0.000 1.108 107 T CA -0.408 61.674 62.100 -0.030 0.000 1.004 107 T CB 1.495 70.345 68.868 -0.030 0.000 1.159 107 T HN 1.111 nan 8.240 nan 0.000 0.499 108 T N 1.391 115.948 114.554 0.006 0.000 2.868 108 T HA 0.604 4.953 4.350 -0.001 0.000 0.292 108 T C 0.756 175.464 174.700 0.013 0.000 1.028 108 T CA -0.365 61.749 62.100 0.023 0.000 1.059 108 T CB 0.378 69.278 68.868 0.053 0.000 0.991 108 T HN 1.010 nan 8.240 nan 0.000 0.531 109 A N 1.895 124.730 122.820 0.025 0.000 2.550 109 A HA 0.338 4.658 4.320 -0.001 0.000 0.263 109 A C 0.525 178.203 177.584 0.157 0.000 1.065 109 A CA -0.289 51.744 52.037 -0.006 0.000 0.786 109 A CB -1.669 17.413 19.000 0.136 0.000 0.985 109 A HN 1.088 nan 8.150 nan 0.000 0.518 110 F N 0.166 120.162 119.950 0.077 0.000 3.084 110 F HA -0.267 4.260 4.527 -0.001 0.000 0.286 110 F C 1.343 177.248 175.800 0.175 0.000 0.855 110 F CA 1.360 59.423 58.000 0.104 0.000 1.091 110 F CB -2.022 37.046 39.000 0.114 0.000 1.177 110 F HN 1.928 nan 8.300 nan 0.000 0.542 111 A N -1.116 121.816 122.820 0.187 0.000 2.869 111 A HA -0.107 4.212 4.320 -0.001 0.000 0.280 111 A C 0.983 178.622 177.584 0.091 0.000 1.458 111 A CA 1.226 53.340 52.037 0.128 0.000 0.776 111 A CB -1.677 17.398 19.000 0.123 0.000 1.028 111 A HN 0.873 nan 8.150 nan 0.000 0.547 112 S N -1.618 114.172 115.700 0.149 0.000 2.638 112 S HA 0.614 5.084 4.470 -0.001 0.000 0.256 112 S C 1.507 176.147 174.600 0.067 0.000 1.089 112 S CA 0.084 58.342 58.200 0.098 0.000 1.020 112 S CB 0.538 63.908 63.200 0.283 0.000 1.252 112 S HN 0.556 nan 8.310 nan 0.000 0.542 113 R N 0.600 121.149 120.500 0.081 0.000 2.200 113 R HA 0.184 4.523 4.340 -0.001 0.000 0.208 113 R C -0.339 176.005 176.300 0.075 0.000 1.033 113 R CA 0.347 56.488 56.100 0.069 0.000 1.000 113 R CB -0.240 30.099 30.300 0.065 0.000 0.906 113 R HN 0.535 nan 8.270 nan 0.000 0.462 114 D N 3.305 123.756 120.400 0.086 0.000 2.389 114 D HA 0.045 4.685 4.640 -0.001 0.000 0.263 114 D C -2.237 174.098 176.300 0.059 0.000 1.255 114 D CA -0.719 53.325 54.000 0.073 0.000 0.914 114 D CB 0.861 41.711 40.800 0.083 0.000 1.116 114 D HN -0.041 nan 8.370 nan 0.000 0.502 115 P HA -0.056 nan 4.420 nan 0.000 0.267 115 P C 0.255 177.572 177.300 0.029 0.000 1.201 115 P CA 0.119 63.245 63.100 0.043 0.000 0.775 115 P CB 0.597 32.319 31.700 0.038 0.000 0.854 116 T N -1.625 112.943 114.554 0.023 0.000 2.922 116 T HA 0.611 4.961 4.350 -0.001 0.000 0.281 116 T C 0.905 175.603 174.700 -0.004 0.000 1.005 116 T CA -0.339 61.766 62.100 0.008 0.000 0.982 116 T CB 1.104 69.976 68.868 0.006 0.000 1.158 116 T HN 0.215 nan 8.240 nan 0.000 0.566 117 A N 0.173 122.980 122.820 -0.022 0.000 2.251 117 A HA 0.343 4.662 4.320 -0.001 0.000 0.209 117 A C 1.150 178.703 177.584 -0.051 0.000 1.187 117 A CA -0.190 51.807 52.037 -0.066 0.000 0.823 117 A CB -0.912 18.015 19.000 -0.122 0.000 0.846 117 A HN 0.823 nan 8.150 nan 0.000 0.486 118 T N 1.147 115.710 114.554 0.015 0.000 2.930 118 T HA 0.443 4.793 4.350 -0.001 0.000 0.306 118 T C -0.016 174.726 174.700 0.071 0.000 1.045 118 T CA 0.415 62.558 62.100 0.071 0.000 1.134 118 T CB 0.583 69.473 68.868 0.036 0.000 0.961 118 T HN 0.243 nan 8.240 nan 0.000 0.545 119 L N 2.597 123.888 121.223 0.113 0.000 2.330 119 L HA 0.463 4.803 4.340 -0.001 0.000 0.271 119 L C 0.793 177.706 176.870 0.072 0.000 1.013 119 L CA -1.200 53.694 54.840 0.090 0.000 0.816 119 L CB 1.044 43.170 42.059 0.111 0.000 1.287 119 L HN 0.551 nan 8.230 nan 0.000 0.435 120 N N 2.045 120.797 118.700 0.086 0.000 2.483 120 N HA 0.068 4.808 4.740 -0.001 0.000 0.264 120 N C -1.988 173.555 175.510 0.054 0.000 1.197 120 N CA -1.121 51.986 53.050 0.096 0.000 0.927 120 N CB 1.700 40.273 38.487 0.143 0.000 1.065 120 N HN 0.294 nan 8.380 nan 0.000 0.461 121 P HA -0.064 nan 4.420 nan 0.000 0.225 121 P C 0.439 177.586 177.300 -0.255 0.000 1.148 121 P CA 1.149 64.154 63.100 -0.158 0.000 0.779 121 P CB 0.125 31.677 31.700 -0.247 0.000 0.780 122 H N -2.953 116.134 119.070 0.030 0.000 2.563 122 H HA 0.232 4.788 4.556 -0.001 0.000 0.264 122 H C 0.380 175.734 175.328 0.043 0.000 0.957 122 H CA 0.569 56.634 56.048 0.027 0.000 1.173 122 H CB 0.408 30.180 29.762 0.017 0.000 1.420 122 H HN 0.113 nan 8.280 nan 0.000 0.551 123 N N 0.449 119.239 118.700 0.149 0.000 3.063 123 N HA -0.071 4.669 4.740 -0.001 0.000 0.242 123 N C 0.294 175.869 175.510 0.108 0.000 1.146 123 N CA 0.147 53.281 53.050 0.139 0.000 0.974 123 N CB 1.084 39.713 38.487 0.237 0.000 1.584 123 N HN 0.077 nan 8.380 nan 0.000 0.636 124 T N -0.765 113.823 114.554 0.057 0.000 3.320 124 T HA 0.086 4.435 4.350 -0.001 0.000 0.258 124 T C 1.231 175.933 174.700 0.003 0.000 1.176 124 T CA 0.900 63.025 62.100 0.042 0.000 1.037 124 T CB -0.258 68.635 68.868 0.042 0.000 0.958 124 T HN 0.450 nan 8.240 nan 0.000 0.545 125 G N -0.449 108.323 108.800 -0.047 0.000 3.453 125 G HA2 0.278 4.237 3.960 -0.001 0.000 0.263 125 G HA3 0.278 4.237 3.960 -0.001 0.000 0.263 125 G C -0.000 174.670 174.900 -0.382 0.000 1.060 125 G CA -0.438 44.545 45.100 -0.194 0.000 0.793 125 G HN 0.519 nan 8.290 nan 0.000 0.532 126 H N -0.573 118.489 119.070 -0.013 0.000 2.864 126 H HA 0.474 5.030 4.556 -0.001 0.000 0.354 126 H C -0.620 174.690 175.328 -0.030 0.000 1.208 126 H CA -0.582 55.441 56.048 -0.041 0.000 1.191 126 H CB 1.773 31.494 29.762 -0.070 0.000 1.889 126 H HN 0.062 nan 8.280 nan 0.000 0.574 127 S N 2.029 117.788 115.700 0.099 0.000 2.545 127 S HA 0.106 4.576 4.470 -0.001 0.000 0.275 127 S C -1.573 173.086 174.600 0.099 0.000 1.299 127 S CA -1.292 56.950 58.200 0.070 0.000 1.048 127 S CB 0.626 63.863 63.200 0.063 0.000 0.938 127 S HN 0.450 nan 8.310 nan 0.000 0.496 128 P HA 0.213 nan 4.420 nan 0.000 0.245 128 P C 0.850 178.281 177.300 0.218 0.000 1.212 128 P CA 0.855 64.034 63.100 0.130 0.000 0.774 128 P CB -0.477 31.258 31.700 0.058 0.000 0.999 129 G N -0.177 108.800 108.800 0.296 0.000 2.416 129 G HA2 0.305 4.265 3.960 -0.001 0.000 0.203 129 G HA3 0.305 4.265 3.960 -0.001 0.000 0.203 129 G C -1.327 173.680 174.900 0.178 0.000 1.227 129 G CA -0.277 45.051 45.100 0.379 0.000 1.041 129 G HN 0.504 nan 8.290 nan 0.000 0.546 130 A N -2.230 120.658 122.820 0.114 0.000 2.601 130 A HA 0.828 5.148 4.320 -0.001 0.000 0.303 130 A C 0.387 178.006 177.584 0.058 0.000 1.004 130 A CA 0.683 52.765 52.037 0.075 0.000 0.742 130 A CB 0.325 19.373 19.000 0.081 0.000 1.250 130 A HN 2.408 nan 8.150 nan 0.000 0.406 131 S N -0.127 115.606 115.700 0.055 0.000 2.511 131 S HA 0.117 4.586 4.470 -0.001 0.000 0.214 131 S C 0.831 175.449 174.600 0.029 0.000 0.997 131 S CA 0.855 59.082 58.200 0.044 0.000 0.908 131 S CB 0.144 63.369 63.200 0.043 0.000 0.803 131 S HN 0.910 nan 8.310 nan 0.000 0.504 132 S N 2.761 118.494 115.700 0.055 0.000 2.871 132 S HA 0.218 4.687 4.470 -0.001 0.000 0.254 132 S C 1.269 175.775 174.600 -0.157 0.000 1.088 132 S CA -0.104 58.097 58.200 0.002 0.000 1.166 132 S CB -0.498 62.834 63.200 0.220 0.000 0.826 132 S HN 0.537 nan 8.310 nan 0.000 0.471 133 S N 2.116 117.764 115.700 -0.085 0.000 2.359 133 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 133 S C 2.342 176.831 174.600 -0.185 0.000 1.039 133 S CA 1.456 59.602 58.200 -0.089 0.000 1.042 133 S CB -0.851 62.339 63.200 -0.017 0.000 0.915 133 S HN 0.711 nan 8.310 nan 0.000 0.439 134 G N 1.378 110.061 108.800 -0.195 0.000 2.459 134 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 134 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 134 G C 1.600 176.250 174.900 -0.417 0.000 1.183 134 G CA 1.254 46.191 45.100 -0.271 0.000 0.776 134 G HN 0.530 nan 8.290 nan 0.000 0.552 135 S N 1.010 116.420 115.700 -0.482 0.000 2.370 135 S HA -0.045 4.424 4.470 -0.001 0.000 0.226 135 S C 2.768 176.868 174.600 -0.834 0.000 1.033 135 S CA 1.343 59.165 58.200 -0.630 0.000 1.011 135 S CB -0.398 62.432 63.200 -0.617 0.000 0.852 135 S HN 0.618 nan 8.310 nan 0.000 0.457 136 A N 1.532 123.746 122.820 -1.009 0.000 1.873 136 A HA 0.181 4.500 4.320 -0.001 0.000 0.215 136 A C 2.377 179.792 177.584 -0.283 0.000 1.186 136 A CA 1.618 53.235 52.037 -0.701 0.000 0.616 136 A CB -1.147 17.608 19.000 -0.409 0.000 0.823 136 A HN 0.509 nan 8.150 nan 0.000 0.442 137 A N -0.082 122.600 122.820 -0.230 0.000 1.902 137 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 137 A C 2.496 179.998 177.584 -0.136 0.000 1.181 137 A CA 2.187 54.147 52.037 -0.129 0.000 0.623 137 A CB -1.001 17.941 19.000 -0.096 0.000 0.818 137 A HN 1.043 nan 8.150 nan 0.000 0.443 138 A N -0.727 121.971 122.820 -0.204 0.000 1.902 138 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 138 A C 2.237 179.766 177.584 -0.091 0.000 1.181 138 A CA 1.780 53.728 52.037 -0.148 0.000 0.623 138 A CB -0.877 17.939 19.000 -0.306 0.000 0.818 138 A HN 0.382 nan 8.150 nan 0.000 0.443 139 V N -0.194 119.651 119.914 -0.116 0.000 2.358 139 V HA -0.131 3.988 4.120 -0.001 0.000 0.246 139 V C 2.775 178.852 176.094 -0.028 0.000 1.047 139 V CA 1.860 64.131 62.300 -0.048 0.000 1.035 139 V CB -1.250 30.570 31.823 -0.006 0.000 0.658 139 V HN 0.614 nan 8.190 nan 0.000 0.452 140 G N -0.486 108.293 108.800 -0.036 0.000 2.443 140 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.219 140 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.219 140 G C 1.500 176.347 174.900 -0.089 0.000 1.131 140 G CA 0.829 45.919 45.100 -0.017 0.000 0.775 140 G HN 0.613 nan 8.290 nan 0.000 0.547 141 A N -0.257 122.508 122.820 -0.091 0.000 2.238 141 A HA 0.471 4.791 4.320 -0.001 0.000 0.208 141 A C 1.948 179.494 177.584 -0.064 0.000 1.177 141 A CA 1.208 53.186 52.037 -0.098 0.000 0.804 141 A CB -0.443 18.512 19.000 -0.075 0.000 0.823 141 A HN 1.545 nan 8.150 nan 0.000 0.482 142 G N -1.149 107.623 108.800 -0.045 0.000 2.160 142 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.244 142 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.244 142 G C 0.705 175.589 174.900 -0.026 0.000 1.022 142 G CA 0.686 45.768 45.100 -0.031 0.000 0.741 142 G HN 0.382 nan 8.290 nan 0.000 0.508 143 M N -0.646 118.944 119.600 -0.016 0.000 2.248 143 M HA 0.311 4.790 4.480 -0.001 0.000 0.265 143 M C 1.458 177.754 176.300 -0.007 0.000 1.079 143 M CA 1.534 56.832 55.300 -0.004 0.000 1.150 143 M CB 0.100 32.738 32.600 0.063 0.000 1.366 143 M HN 0.573 nan 8.290 nan 0.000 0.433 144 I N -4.055 116.518 120.570 0.005 0.000 2.994 144 I HA 0.379 4.549 4.170 -0.001 0.000 0.306 144 I C -2.403 173.708 176.117 -0.009 0.000 1.195 144 I CA -2.124 59.176 61.300 -0.000 0.000 1.001 144 I CB 1.850 39.873 38.000 0.039 0.000 1.244 144 I HN -0.218 nan 8.210 nan 0.000 0.437 145 P HA 0.118 nan 4.420 nan 0.000 0.227 145 P C -0.100 177.195 177.300 -0.008 0.000 1.161 145 P CA 0.714 63.804 63.100 -0.016 0.000 0.788 145 P CB 0.842 32.528 31.700 -0.023 0.000 0.822 146 L N -1.159 120.065 121.223 0.002 0.000 2.540 146 L HA 0.771 5.110 4.340 -0.001 0.000 0.256 146 L C -1.966 174.923 176.870 0.031 0.000 1.001 146 L CA -0.950 53.900 54.840 0.017 0.000 0.843 146 L CB 2.190 44.248 42.059 -0.002 0.000 1.436 146 L HN -0.063 nan 8.230 nan 0.000 0.410 147 A N 3.192 126.058 122.820 0.078 0.000 2.577 147 A HA 0.713 5.033 4.320 -0.001 0.000 0.297 147 A C -2.104 175.593 177.584 0.190 0.000 1.060 147 A CA -0.514 51.572 52.037 0.082 0.000 0.697 147 A CB 1.169 20.162 19.000 -0.013 0.000 1.281 147 A HN 0.638 nan 8.150 nan 0.000 0.402 148 L N 1.711 123.010 121.223 0.126 0.000 2.322 148 L HA 0.765 5.104 4.340 -0.001 0.000 0.279 148 L C 0.841 177.832 176.870 0.201 0.000 1.036 148 L CA -0.296 54.629 54.840 0.141 0.000 0.807 148 L CB 1.839 43.938 42.059 0.067 0.000 1.226 148 L HN 0.975 nan 8.230 nan 0.000 0.433 149 G N 0.661 109.620 108.800 0.265 0.000 3.086 149 G HA2 0.768 4.728 3.960 -0.001 0.000 0.282 149 G HA3 0.768 4.728 3.960 -0.001 0.000 0.282 149 G C -1.079 173.919 174.900 0.162 0.000 1.343 149 G CA -0.224 45.057 45.100 0.303 0.000 0.895 149 G HN 0.546 nan 8.290 nan 0.000 0.557 150 T N -2.945 111.699 114.554 0.150 0.000 2.868 150 T HA 0.697 5.047 4.350 -0.001 0.000 0.306 150 T C -1.159 173.601 174.700 0.101 0.000 1.224 150 T CA -0.659 61.506 62.100 0.107 0.000 1.012 150 T CB 2.215 71.146 68.868 0.105 0.000 1.221 150 T HN 0.734 nan 8.240 nan 0.000 0.499 151 Q N 0.287 120.145 119.800 0.097 0.000 2.263 151 Q HA 0.560 4.899 4.340 -0.001 0.000 0.266 151 Q C -0.603 175.460 176.000 0.105 0.000 1.002 151 Q CA -0.630 55.226 55.803 0.088 0.000 0.790 151 Q CB 2.032 30.822 28.738 0.086 0.000 1.272 151 Q HN 0.849 nan 8.270 nan 0.000 0.435 152 T N 1.504 116.093 114.554 0.058 0.000 3.019 152 T HA 0.249 4.599 4.350 -0.001 0.000 0.247 152 T C 0.649 175.415 174.700 0.110 0.000 0.992 152 T CA 0.764 62.898 62.100 0.057 0.000 1.036 152 T CB 0.587 69.405 68.868 -0.083 0.000 1.063 152 T HN 0.665 nan 8.240 nan 0.000 0.476 153 G N 0.500 109.313 108.800 0.023 0.000 2.531 153 G HA2 0.483 4.442 3.960 -0.001 0.000 0.210 153 G HA3 0.483 4.442 3.960 -0.001 0.000 0.210 153 G C 0.885 175.774 174.900 -0.019 0.000 1.547 153 G CA 0.520 45.592 45.100 -0.047 0.000 0.740 153 G HN 0.460 nan 8.290 nan 0.000 0.611 154 G N -0.010 108.788 108.800 -0.002 0.000 4.765 154 G HA2 0.321 4.280 3.960 -0.001 0.000 0.276 154 G HA3 0.321 4.280 3.960 -0.001 0.000 0.276 154 G C 0.789 175.707 174.900 0.030 0.000 0.986 154 G CA 0.789 45.909 45.100 0.032 0.000 0.755 154 G HN 0.264 nan 8.290 nan 0.000 0.391 155 S N 0.104 115.828 115.700 0.040 0.000 2.584 155 S HA -0.016 4.453 4.470 -0.001 0.000 0.240 155 S C 1.979 176.670 174.600 0.151 0.000 0.975 155 S CA 0.763 59.009 58.200 0.076 0.000 0.949 155 S CB 0.246 63.489 63.200 0.070 0.000 0.761 155 S HN 0.268 nan 8.310 nan 0.000 0.536 156 V N 0.720 120.687 119.914 0.088 0.000 2.735 156 V HA 0.086 4.205 4.120 -0.001 0.000 0.234 156 V C 2.007 178.081 176.094 -0.034 0.000 1.121 156 V CA 0.305 62.606 62.300 0.001 0.000 1.160 156 V CB -0.284 31.442 31.823 -0.161 0.000 0.908 156 V HN 0.327 nan 8.190 nan 0.000 0.495 157 I N 0.658 121.207 120.570 -0.036 0.000 2.163 157 I HA -0.216 3.954 4.170 -0.001 0.000 0.243 157 I C 2.558 178.657 176.117 -0.031 0.000 1.085 157 I CA 1.816 63.100 61.300 -0.027 0.000 1.347 157 I CB -1.125 36.883 38.000 0.013 0.000 1.044 157 I HN 0.322 nan 8.210 nan 0.000 0.408 158 R N 1.218 121.677 120.500 -0.067 0.000 2.070 158 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 158 R C -0.410 175.673 176.300 -0.362 0.000 1.138 158 R CA 1.969 57.909 56.100 -0.266 0.000 0.936 158 R CB -1.163 28.956 30.300 -0.300 0.000 0.839 158 R HN 0.226 nan 8.270 nan 0.000 0.429 159 P HA -0.133 nan 4.420 nan 0.000 0.219 159 P C 0.787 178.171 177.300 0.141 0.000 1.146 159 P CA 1.845 64.958 63.100 0.022 0.000 0.808 159 P CB -0.042 31.721 31.700 0.104 0.000 0.779 160 A N 0.869 123.826 122.820 0.229 0.000 1.877 160 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 160 A C 2.542 180.204 177.584 0.129 0.000 1.186 160 A CA 2.338 54.528 52.037 0.256 0.000 0.620 160 A CB -1.588 17.519 19.000 0.178 0.000 0.822 160 A HN 0.227 nan 8.150 nan 0.000 0.443 161 A N -1.132 121.716 122.820 0.047 0.000 1.865 161 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 161 A C 2.149 179.820 177.584 0.144 0.000 1.191 161 A CA 1.587 53.652 52.037 0.047 0.000 0.623 161 A CB -1.113 17.880 19.000 -0.012 0.000 0.826 161 A HN 0.681 nan 8.150 nan 0.000 0.444 162 Y N -1.080 119.245 120.300 0.042 0.000 2.193 162 Y HA -0.312 4.238 4.550 -0.001 0.000 0.285 162 Y C 2.475 178.404 175.900 0.048 0.000 1.166 162 Y CA 0.791 58.906 58.100 0.024 0.000 1.181 162 Y CB -0.282 38.203 38.460 0.041 0.000 0.976 162 Y HN 0.390 nan 8.280 nan 0.000 0.520 163 C N -0.435 119.019 119.300 0.257 0.000 2.697 163 C HA 0.296 4.756 4.460 -0.001 0.000 0.267 163 C C 1.640 176.788 174.990 0.263 0.000 1.278 163 C CA 0.545 59.721 59.018 0.263 0.000 1.708 163 C CB -0.756 27.085 27.740 0.167 0.000 1.860 163 C HN 0.787 nan 8.230 nan 0.000 0.589 164 G N 2.570 111.449 108.800 0.132 0.000 2.273 164 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.280 164 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.280 164 G C 0.094 175.058 174.900 0.106 0.000 1.047 164 G CA 0.760 45.904 45.100 0.072 0.000 0.869 164 G HN 0.701 nan 8.290 nan 0.000 0.502 165 T N -2.898 111.726 114.554 0.117 0.000 2.932 165 T HA 0.892 5.242 4.350 -0.001 0.000 0.289 165 T C 0.490 175.236 174.700 0.076 0.000 1.039 165 T CA 0.353 62.515 62.100 0.105 0.000 1.024 165 T CB 2.279 71.237 68.868 0.150 0.000 1.090 165 T HN 1.728 nan 8.240 nan 0.000 0.496 166 A N 1.149 123.988 122.820 0.032 0.000 2.346 166 A HA 0.858 5.178 4.320 -0.001 0.000 0.252 166 A C 0.470 178.037 177.584 -0.028 0.000 1.089 166 A CA -0.153 51.874 52.037 -0.016 0.000 0.797 166 A CB -0.371 18.594 19.000 -0.059 0.000 1.047 166 A HN 2.043 nan 8.150 nan 0.000 0.494 167 A N -0.193 122.565 122.820 -0.103 0.000 2.569 167 A HA 0.603 4.923 4.320 -0.001 0.000 0.292 167 A C -1.194 176.260 177.584 -0.217 0.000 1.032 167 A CA -0.083 51.810 52.037 -0.239 0.000 0.669 167 A CB 0.426 19.182 19.000 -0.407 0.000 1.290 167 A HN 1.805 nan 8.150 nan 0.000 0.422 168 I N 0.837 121.249 120.570 -0.263 0.000 2.607 168 I HA 0.515 4.685 4.170 -0.001 0.000 0.290 168 I C -0.852 175.166 176.117 -0.165 0.000 1.129 168 I CA -0.528 60.670 61.300 -0.169 0.000 1.042 168 I CB 1.734 39.662 38.000 -0.120 0.000 1.242 168 I HN 0.682 nan 8.210 nan 0.000 0.421 169 K N 9.226 129.574 120.400 -0.087 0.000 2.354 169 K HA 0.518 4.838 4.320 -0.001 0.000 0.257 169 K C -2.772 173.843 176.600 0.026 0.000 1.062 169 K CA -1.593 54.679 56.287 -0.025 0.000 0.971 169 K CB 1.123 33.641 32.500 0.031 0.000 1.305 169 K HN 0.271 nan 8.250 nan 0.000 0.449 170 P HA -0.002 nan 4.420 nan 0.000 0.272 170 P C -0.549 176.797 177.300 0.076 0.000 1.254 170 P CA -0.215 62.906 63.100 0.036 0.000 0.795 170 P CB 0.447 32.158 31.700 0.018 0.000 1.022 171 S N 0.117 115.826 115.700 0.014 0.000 2.573 171 S HA -0.036 4.434 4.470 -0.001 0.000 0.297 171 S C 0.197 174.900 174.600 0.172 0.000 1.280 171 S CA -0.066 58.115 58.200 -0.032 0.000 1.061 171 S CB -0.685 62.209 63.200 -0.511 0.000 0.812 171 S HN 0.298 nan 8.310 nan 0.000 0.500 172 F N 3.999 124.130 119.950 0.301 0.000 2.623 172 F HA -0.016 4.511 4.527 -0.001 0.000 0.386 172 F C 1.507 177.464 175.800 0.260 0.000 1.068 172 F CA 0.502 58.682 58.000 0.300 0.000 1.265 172 F CB -0.100 39.112 39.000 0.353 0.000 1.026 172 F HN 0.766 nan 8.300 nan 0.000 0.568 173 R N 3.052 123.227 120.500 -0.543 0.000 3.989 173 R HA -0.302 4.037 4.340 -0.001 0.000 0.377 173 R C 1.482 177.704 176.300 -0.130 0.000 1.158 173 R CA 1.175 57.021 56.100 -0.423 0.000 1.035 173 R CB -1.898 28.125 30.300 -0.462 0.000 1.557 173 R HN 0.863 nan 8.270 nan 0.000 0.551 174 M N 0.542 120.107 119.600 -0.059 0.000 2.132 174 M HA -0.028 4.452 4.480 -0.001 0.000 0.263 174 M C 0.298 176.589 176.300 -0.015 0.000 1.065 174 M CA 1.652 56.940 55.300 -0.019 0.000 1.122 174 M CB 0.325 32.927 32.600 0.004 0.000 1.365 174 M HN 0.150 nan 8.290 nan 0.000 0.411 175 L N 2.879 124.086 121.223 -0.027 0.000 2.275 175 L HA 0.398 4.738 4.340 -0.001 0.000 0.288 175 L C -2.055 174.794 176.870 -0.036 0.000 1.046 175 L CA -2.267 52.562 54.840 -0.020 0.000 0.805 175 L CB 0.771 42.821 42.059 -0.015 0.000 1.193 175 L HN 0.112 nan 8.230 nan 0.000 0.426 176 P HA 0.036 nan 4.420 nan 0.000 0.269 176 P C 0.234 177.531 177.300 -0.005 0.000 1.209 176 P CA -0.214 62.873 63.100 -0.021 0.000 0.776 176 P CB 0.788 32.485 31.700 -0.005 0.000 0.876 177 T N -1.930 112.625 114.554 0.001 0.000 3.186 177 T HA 0.173 4.522 4.350 -0.001 0.000 0.257 177 T C 0.654 175.383 174.700 0.049 0.000 1.029 177 T CA -0.389 61.733 62.100 0.037 0.000 0.916 177 T CB -0.530 68.376 68.868 0.063 0.000 1.041 177 T HN 0.081 nan 8.240 nan 0.000 0.562 178 V N 1.927 121.861 119.914 0.034 0.000 2.655 178 V HA 0.472 4.592 4.120 -0.001 0.000 0.300 178 V C 1.660 177.781 176.094 0.046 0.000 1.044 178 V CA 0.872 63.194 62.300 0.037 0.000 1.095 178 V CB 0.076 31.914 31.823 0.025 0.000 0.952 178 V HN 0.816 nan 8.190 nan 0.000 0.485 179 G N 3.705 112.538 108.800 0.055 0.000 2.179 179 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.257 179 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.257 179 G C -0.101 174.841 174.900 0.070 0.000 1.010 179 G CA 0.164 45.304 45.100 0.066 0.000 0.736 179 G HN 0.879 nan 8.290 nan 0.000 0.513 180 V N 0.300 120.258 119.914 0.074 0.000 2.349 180 V HA 0.451 4.570 4.120 -0.001 0.000 0.284 180 V C 0.601 176.753 176.094 0.097 0.000 1.014 180 V CA -1.358 60.990 62.300 0.081 0.000 0.826 180 V CB 1.599 33.472 31.823 0.083 0.000 1.009 180 V HN 0.362 nan 8.190 nan 0.000 0.431 181 K N 3.575 124.027 120.400 0.086 0.000 2.441 181 K HA -0.059 4.261 4.320 -0.001 0.000 0.273 181 K C -0.178 176.516 176.600 0.156 0.000 1.090 181 K CA 0.470 56.815 56.287 0.097 0.000 1.158 181 K CB -0.358 32.182 32.500 0.067 0.000 0.847 181 K HN 0.811 nan 8.250 nan 0.000 0.483 182 C N 6.053 125.451 119.300 0.163 0.000 2.527 182 C HA 0.334 4.793 4.460 -0.001 0.000 0.396 182 C C 0.946 176.070 174.990 0.223 0.000 1.289 182 C CA -0.535 58.611 59.018 0.214 0.000 2.047 182 C CB -0.588 27.290 27.740 0.231 0.000 2.568 182 C HN 0.934 nan 8.230 nan 0.000 0.573 183 Y N 2.899 123.274 120.300 0.125 0.000 2.673 183 Y HA 0.331 4.880 4.550 -0.001 0.000 0.278 183 Y C 1.136 177.046 175.900 0.017 0.000 1.127 183 Y CA 0.919 59.059 58.100 0.067 0.000 1.261 183 Y CB 0.040 38.541 38.460 0.069 0.000 1.412 183 Y HN 0.631 nan 8.280 nan 0.000 0.496 184 S N 0.325 116.208 115.700 0.304 0.000 2.737 184 S HA 0.171 4.641 4.470 -0.001 0.000 0.269 184 S C -0.173 174.494 174.600 0.112 0.000 1.150 184 S CA -0.515 57.718 58.200 0.054 0.000 1.077 184 S CB -0.573 62.639 63.200 0.020 0.000 1.075 184 S HN 0.440 nan 8.310 nan 0.000 0.476 185 W N 4.327 125.728 121.300 0.168 0.000 2.421 185 W HA 0.138 4.796 4.660 -0.003 0.000 0.270 185 W C 1.394 178.090 176.519 0.295 0.000 1.233 185 W CA 1.032 58.499 57.345 0.203 0.000 1.226 185 W CB -0.651 28.900 29.460 0.152 0.000 1.121 185 W HN 0.670 nan 8.180 nan 0.000 0.579 186 A N 0.338 123.116 122.820 -0.069 0.000 2.123 186 A HA 0.167 4.486 4.320 -0.001 0.000 0.214 186 A C 1.959 179.464 177.584 -0.131 0.000 1.152 186 A CA 1.149 53.179 52.037 -0.012 0.000 0.728 186 A CB -0.375 18.494 19.000 -0.218 0.000 0.814 186 A HN 0.464 nan 8.150 nan 0.000 0.464 187 L N -1.335 119.895 121.223 0.011 0.000 2.515 187 L HA 0.148 4.487 4.340 -0.001 0.000 0.202 187 L C -0.332 176.723 176.870 0.308 0.000 1.056 187 L CA -0.327 54.531 54.840 0.030 0.000 0.847 187 L CB -0.345 41.686 42.059 -0.047 0.000 1.131 187 L HN 0.042 nan 8.230 nan 0.000 0.484 188 D N 2.019 122.605 120.400 0.311 0.000 2.772 188 D HA 0.055 4.694 4.640 -0.001 0.000 0.227 188 D C -0.229 176.271 176.300 0.333 0.000 1.114 188 D CA 1.016 55.189 54.000 0.288 0.000 0.832 188 D CB 0.434 41.389 40.800 0.259 0.000 1.154 188 D HN 0.069 nan 8.370 nan 0.000 0.514 189 T N 1.234 115.935 114.554 0.245 0.000 2.952 189 T HA 0.364 4.714 4.350 -0.001 0.000 0.305 189 T C -0.039 174.730 174.700 0.115 0.000 1.064 189 T CA -0.758 61.461 62.100 0.198 0.000 1.008 189 T CB 1.619 70.658 68.868 0.284 0.000 1.078 189 T HN -0.010 nan 8.240 nan 0.000 0.459 190 V N 2.251 122.204 119.914 0.066 0.000 2.732 190 V HA 0.766 4.886 4.120 -0.001 0.000 0.297 190 V C 0.881 176.980 176.094 0.009 0.000 1.060 190 V CA -0.003 62.323 62.300 0.042 0.000 1.038 190 V CB 1.390 33.228 31.823 0.025 0.000 1.003 190 V HN 1.109 nan 8.190 nan 0.000 0.481 191 G N 3.064 111.852 108.800 -0.020 0.000 2.694 191 G HA2 0.721 4.680 3.960 -0.001 0.000 0.290 191 G HA3 0.721 4.680 3.960 -0.001 0.000 0.290 191 G C -1.973 172.832 174.900 -0.158 0.000 1.386 191 G CA -0.693 44.338 45.100 -0.115 0.000 0.872 191 G HN 0.438 nan 8.290 nan 0.000 0.475 192 L N -0.524 120.542 121.223 -0.262 0.000 2.354 192 L HA 0.710 5.050 4.340 -0.001 0.000 0.269 192 L C -1.056 175.594 176.870 -0.368 0.000 1.005 192 L CA -0.551 54.168 54.840 -0.201 0.000 0.819 192 L CB 1.918 43.895 42.059 -0.137 0.000 1.311 192 L HN 0.425 nan 8.230 nan 0.000 0.423 193 F N 0.323 120.241 119.950 -0.054 0.000 2.495 193 F HA 0.855 5.381 4.527 -0.001 0.000 0.327 193 F C 0.710 176.473 175.800 -0.061 0.000 1.103 193 F CA -0.485 57.484 58.000 -0.052 0.000 0.949 193 F CB 2.260 41.231 39.000 -0.048 0.000 1.142 193 F HN 0.491 nan 8.300 nan 0.000 0.457 194 G N 0.127 108.989 108.800 0.103 0.000 2.606 194 G HA2 0.527 4.486 3.960 -0.001 0.000 0.300 194 G HA3 0.527 4.486 3.960 -0.001 0.000 0.300 194 G C -0.151 174.753 174.900 0.007 0.000 1.360 194 G CA -0.190 44.925 45.100 0.025 0.000 0.783 194 G HN 0.782 nan 8.290 nan 0.000 0.484 195 A N -0.477 122.326 122.820 -0.028 0.000 1.841 195 A HA 0.352 4.671 4.320 -0.001 0.000 0.214 195 A C 1.397 178.940 177.584 -0.068 0.000 1.195 195 A CA 1.112 53.127 52.037 -0.037 0.000 0.611 195 A CB -0.194 18.776 19.000 -0.050 0.000 0.835 195 A HN 0.611 nan 8.150 nan 0.000 0.443 196 R N -3.535 116.889 120.500 -0.127 0.000 2.912 196 R HA 0.604 4.943 4.340 -0.001 0.000 0.262 196 R C 1.069 177.226 176.300 -0.239 0.000 1.057 196 R CA -0.152 55.833 56.100 -0.191 0.000 0.981 196 R CB 1.213 31.348 30.300 -0.275 0.000 1.201 196 R HN 0.196 nan 8.270 nan 0.000 0.484 197 A N 0.788 123.447 122.820 -0.268 0.000 1.917 197 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 197 A C 1.930 179.327 177.584 -0.313 0.000 1.182 197 A CA 2.185 54.088 52.037 -0.224 0.000 0.633 197 A CB -0.614 18.313 19.000 -0.120 0.000 0.819 197 A HN 0.904 nan 8.150 nan 0.000 0.448 198 E N -0.220 119.592 120.200 -0.646 0.000 2.160 198 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 198 E C 1.092 177.502 176.600 -0.317 0.000 0.991 198 E CA 1.421 57.422 56.400 -0.666 0.000 0.810 198 E CB -0.197 28.796 29.700 -1.178 0.000 0.742 198 E HN 0.618 nan 8.360 nan 0.000 0.466 199 D N 0.539 120.775 120.400 -0.273 0.000 2.178 199 D HA -0.126 4.514 4.640 -0.001 0.000 0.202 199 D C 2.162 178.376 176.300 -0.145 0.000 0.974 199 D CA 0.759 54.658 54.000 -0.169 0.000 0.841 199 D CB -0.054 40.663 40.800 -0.138 0.000 0.953 199 D HN 0.330 nan 8.370 nan 0.000 0.478 200 L N 0.913 122.041 121.223 -0.158 0.000 2.056 200 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 200 L C 2.699 179.445 176.870 -0.206 0.000 1.078 200 L CA 0.935 55.676 54.840 -0.165 0.000 0.749 200 L CB -0.527 41.440 42.059 -0.153 0.000 0.901 200 L HN -0.048 nan 8.230 nan 0.000 0.433 201 A N 0.198 122.927 122.820 -0.151 0.000 1.865 201 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 201 A C 2.440 179.949 177.584 -0.125 0.000 1.191 201 A CA 1.475 53.448 52.037 -0.107 0.000 0.623 201 A CB -0.487 18.552 19.000 0.065 0.000 0.826 201 A HN 0.255 nan 8.150 nan 0.000 0.444 202 R N -0.835 119.617 120.500 -0.080 0.000 2.091 202 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 202 R C 2.423 178.669 176.300 -0.091 0.000 1.136 202 R CA 1.426 57.494 56.100 -0.053 0.000 0.959 202 R CB -1.312 28.961 30.300 -0.044 0.000 0.856 202 R HN 0.563 nan 8.270 nan 0.000 0.437 203 G N 1.294 110.018 108.800 -0.127 0.000 2.446 203 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 203 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 203 G C 1.636 176.426 174.900 -0.182 0.000 1.168 203 G CA 0.499 45.522 45.100 -0.129 0.000 0.771 203 G HN 0.191 nan 8.290 nan 0.000 0.551 204 L N -0.348 120.670 121.223 -0.341 0.000 2.093 204 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 204 L C 2.690 179.381 176.870 -0.298 0.000 1.085 204 L CA 0.442 54.974 54.840 -0.512 0.000 0.755 204 L CB -0.454 40.840 42.059 -1.276 0.000 0.904 204 L HN 0.234 nan 8.230 nan 0.000 0.435 205 L N 0.464 121.582 121.223 -0.175 0.000 1.989 205 L HA -0.190 4.150 4.340 -0.001 0.000 0.211 205 L C 2.650 179.544 176.870 0.040 0.000 1.071 205 L CA 2.196 57.081 54.840 0.076 0.000 0.749 205 L CB -0.808 41.317 42.059 0.111 0.000 0.890 205 L HN 0.149 nan 8.230 nan 0.000 0.431 206 A N -0.940 121.877 122.820 -0.005 0.000 1.933 206 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 206 A C 2.297 179.880 177.584 -0.002 0.000 1.175 206 A CA 2.210 54.247 52.037 0.000 0.000 0.628 206 A CB -0.567 18.426 19.000 -0.012 0.000 0.814 206 A HN 0.580 nan 8.150 nan 0.000 0.444 207 M N -0.708 118.877 119.600 -0.025 0.000 2.156 207 M HA -0.098 4.381 4.480 -0.001 0.000 0.264 207 M C 2.291 178.597 176.300 0.009 0.000 1.067 207 M CA 1.961 57.250 55.300 -0.019 0.000 1.131 207 M CB -0.220 32.350 32.600 -0.051 0.000 1.368 207 M HN 0.673 nan 8.290 nan 0.000 0.416 208 T N -4.199 110.375 114.554 0.034 0.000 3.015 208 T HA 0.293 4.643 4.350 -0.001 0.000 0.250 208 T C 1.456 176.208 174.700 0.088 0.000 1.057 208 T CA 0.595 62.741 62.100 0.078 0.000 1.066 208 T CB 0.207 69.166 68.868 0.153 0.000 0.959 208 T HN 0.555 nan 8.240 nan 0.000 0.488 209 G N 2.389 111.245 108.800 0.092 0.000 2.168 209 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.257 209 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.257 209 G C 0.075 175.027 174.900 0.087 0.000 0.997 209 G CA 0.042 45.189 45.100 0.078 0.000 0.708 209 G HN 0.699 nan 8.290 nan 0.000 0.520 210 R N 0.574 121.160 120.500 0.142 0.000 2.267 210 R HA 0.406 4.746 4.340 -0.001 0.000 0.319 210 R C 1.942 178.262 176.300 0.033 0.000 1.067 210 R CA 0.340 56.483 56.100 0.073 0.000 0.936 210 R CB 0.893 31.227 30.300 0.056 0.000 1.006 210 R HN 0.439 nan 8.270 nan 0.000 0.452 211 S N 2.465 118.154 115.700 -0.019 0.000 2.419 211 S HA -0.244 4.226 4.470 -0.001 0.000 0.235 211 S C 1.569 176.123 174.600 -0.077 0.000 1.019 211 S CA 1.504 59.690 58.200 -0.023 0.000 0.982 211 S CB -0.216 62.967 63.200 -0.027 0.000 0.789 211 S HN 0.799 nan 8.310 nan 0.000 0.490 212 E N 0.520 120.592 120.200 -0.213 0.000 2.267 212 E HA -0.152 4.198 4.350 -0.001 0.000 0.197 212 E C 1.299 177.708 176.600 -0.317 0.000 0.998 212 E CA 1.089 57.295 56.400 -0.324 0.000 0.830 212 E CB -0.682 28.706 29.700 -0.520 0.000 0.751 212 E HN 0.747 nan 8.360 nan 0.000 0.491 213 F N 1.085 121.042 119.950 0.012 0.000 2.754 213 F HA 0.162 4.689 4.527 -0.001 0.000 0.297 213 F C 1.308 177.129 175.800 0.035 0.000 1.122 213 F CA -0.353 57.661 58.000 0.023 0.000 1.400 213 F CB 0.745 39.751 39.000 0.010 0.000 1.117 213 F HN -0.111 nan 8.300 nan 0.000 0.587 214 S N 0.093 115.888 115.700 0.159 0.000 2.499 214 S HA 0.431 4.901 4.470 -0.001 0.000 0.275 214 S C 0.900 175.555 174.600 0.093 0.000 1.257 214 S CA 0.350 58.620 58.200 0.115 0.000 1.050 214 S CB 0.515 63.760 63.200 0.074 0.000 0.937 214 S HN 0.659 nan 8.310 nan 0.000 0.490 215 G N 4.465 113.327 108.800 0.104 0.000 2.160 215 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.251 215 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.251 215 G C 0.134 175.095 174.900 0.102 0.000 1.008 215 G CA 0.154 45.307 45.100 0.089 0.000 0.724 215 G HN 0.751 nan 8.290 nan 0.000 0.514 216 I N -0.146 120.522 120.570 0.163 0.000 2.692 216 I HA 0.344 4.513 4.170 -0.001 0.000 0.284 216 I C 0.750 176.973 176.117 0.176 0.000 1.159 216 I CA 0.103 61.515 61.300 0.186 0.000 1.423 216 I CB 1.089 39.254 38.000 0.274 0.000 1.380 216 I HN -0.043 nan 8.210 nan 0.000 0.580 217 V N 6.768 126.683 119.914 0.001 0.000 3.049 217 V HA 0.348 4.467 4.120 -0.001 0.000 0.309 217 V C -2.325 173.519 176.094 -0.416 0.000 1.148 217 V CA -1.769 60.322 62.300 -0.349 0.000 0.990 217 V CB 2.337 34.008 31.823 -0.253 0.000 1.039 217 V HN 0.580 nan 8.190 nan 0.000 0.430 218 P HA 0.102 nan 4.420 nan 0.000 0.263 218 P C -0.528 176.672 177.300 -0.166 0.000 1.175 218 P CA 0.408 63.202 63.100 -0.510 0.000 0.761 218 P CB 0.292 31.574 31.700 -0.696 0.000 0.794 219 A N 3.822 126.625 122.820 -0.030 0.000 2.386 219 A HA 0.326 4.645 4.320 -0.001 0.000 0.248 219 A C 0.216 177.739 177.584 -0.101 0.000 1.082 219 A CA 0.050 52.043 52.037 -0.074 0.000 0.789 219 A CB 0.153 19.060 19.000 -0.156 0.000 1.025 219 A HN 0.321 nan 8.150 nan 0.000 0.490 220 K N 0.767 121.089 120.400 -0.130 0.000 2.182 220 K HA 0.559 4.879 4.320 -0.001 0.000 0.262 220 K C 0.258 176.718 176.600 -0.233 0.000 0.957 220 K CA 0.124 56.339 56.287 -0.121 0.000 0.842 220 K CB 1.381 33.849 32.500 -0.054 0.000 1.099 220 K HN 1.520 nan 8.250 nan 0.000 0.438 221 A N 3.003 125.670 122.820 -0.255 0.000 2.151 221 A HA -0.158 4.161 4.320 -0.001 0.000 0.271 221 A C -2.097 175.310 177.584 -0.295 0.000 1.348 221 A CA -0.201 51.690 52.037 -0.244 0.000 0.763 221 A CB -1.865 17.079 19.000 -0.093 0.000 1.117 221 A HN 0.377 nan 8.150 nan 0.000 0.342 222 P HA 0.267 nan 4.420 nan 0.000 0.272 222 P C 0.169 177.370 177.300 -0.165 0.000 1.223 222 P CA -0.065 62.846 63.100 -0.316 0.000 0.784 222 P CB 0.483 31.899 31.700 -0.474 0.000 0.923 223 R N 2.611 123.078 120.500 -0.055 0.000 2.235 223 R HA 0.384 4.724 4.340 -0.001 0.000 0.338 223 R C -0.229 176.070 176.300 -0.001 0.000 1.087 223 R CA -0.236 55.851 56.100 -0.021 0.000 0.948 223 R CB -0.127 30.176 30.300 0.005 0.000 1.099 223 R HN 0.479 nan 8.270 nan 0.000 0.483 224 I N 1.408 121.966 120.570 -0.019 0.000 2.377 224 I HA 0.338 4.508 4.170 -0.001 0.000 0.293 224 I C 0.752 176.857 176.117 -0.021 0.000 0.987 224 I CA -0.666 60.627 61.300 -0.012 0.000 1.185 224 I CB 2.051 40.044 38.000 -0.011 0.000 1.341 224 I HN 0.560 nan 8.210 nan 0.000 0.455 225 G N 5.690 114.469 108.800 -0.034 0.000 2.437 225 G HA2 0.528 4.487 3.960 -0.001 0.000 0.315 225 G HA3 0.528 4.487 3.960 -0.001 0.000 0.315 225 G C -0.647 174.212 174.900 -0.068 0.000 1.210 225 G CA -0.343 44.725 45.100 -0.054 0.000 0.943 225 G HN 0.343 nan 8.290 nan 0.000 0.471 226 V N 2.887 122.764 119.914 -0.062 0.000 2.488 226 V HA 0.411 4.530 4.120 -0.001 0.000 0.277 226 V C 0.438 176.489 176.094 -0.071 0.000 1.046 226 V CA -0.375 61.874 62.300 -0.084 0.000 0.986 226 V CB 1.093 32.866 31.823 -0.083 0.000 0.989 226 V HN 0.747 nan 8.190 nan 0.000 0.475 227 V N 3.352 123.216 119.914 -0.084 0.000 2.483 227 V HA 0.572 4.692 4.120 -0.001 0.000 0.297 227 V C 0.445 176.497 176.094 -0.070 0.000 1.027 227 V CA -0.744 61.544 62.300 -0.020 0.000 0.855 227 V CB 1.497 33.375 31.823 0.090 0.000 0.995 227 V HN 0.735 nan 8.190 nan 0.000 0.424 228 R N 1.622 122.084 120.500 -0.062 0.000 2.317 228 R HA 0.229 4.569 4.340 -0.001 0.000 0.208 228 R C 0.161 176.468 176.300 0.011 0.000 0.914 228 R CA 0.159 56.244 56.100 -0.025 0.000 1.060 228 R CB 0.060 30.386 30.300 0.043 0.000 1.015 228 R HN 0.950 nan 8.270 nan 0.000 0.498 229 Q N 0.338 119.995 119.800 -0.238 0.000 2.452 229 Q HA -0.222 4.117 4.340 -0.001 0.000 0.318 229 Q C -0.099 175.204 176.000 -1.162 0.000 1.386 229 Q CA 0.514 55.693 55.803 -1.041 0.000 0.872 229 Q CB -0.902 27.450 28.738 -0.645 0.000 1.151 229 Q HN 0.313 nan 8.270 nan 0.000 0.417 230 E N -0.154 119.642 120.200 -0.674 0.000 2.171 230 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 230 E C 1.259 177.556 176.600 -0.505 0.000 0.997 230 E CA 1.956 58.122 56.400 -0.390 0.000 0.810 230 E CB -0.424 29.195 29.700 -0.135 0.000 0.738 230 E HN 0.790 nan 8.360 nan 0.000 0.467 231 F N -0.514 119.163 119.950 -0.455 0.000 2.287 231 F HA -0.053 4.474 4.527 0.000 0.000 0.301 231 F C 1.907 177.145 175.800 -0.937 0.000 1.069 231 F CA 0.777 58.411 58.000 -0.609 0.000 1.372 231 F CB -0.595 37.938 39.000 -0.779 0.000 1.056 231 F HN 0.001 nan 8.300 nan 0.000 0.523 232 A N 0.382 122.512 122.820 -1.151 0.000 2.307 232 A HA 0.563 4.883 4.320 -0.001 0.000 0.218 232 A C 1.337 178.686 177.584 -0.391 0.000 1.228 232 A CA 0.424 51.911 52.037 -0.916 0.000 0.857 232 A CB -1.192 17.137 19.000 -1.119 0.000 0.897 232 A HN 0.992 nan 8.150 nan 0.000 0.495 233 G N -1.495 107.141 108.800 -0.275 0.000 2.756 233 G HA2 0.354 4.313 3.960 -0.001 0.000 0.678 233 G HA3 0.354 4.313 3.960 -0.001 0.000 0.678 233 G C 0.115 175.004 174.900 -0.019 0.000 1.349 233 G CA -0.419 44.625 45.100 -0.093 0.000 0.847 233 G HN 1.602 nan 8.290 nan 0.000 0.548 234 A N -0.703 122.112 122.820 -0.009 0.000 2.366 234 A HA 0.761 5.080 4.320 -0.001 0.000 0.249 234 A C 0.947 178.491 177.584 -0.066 0.000 1.084 234 A CA 0.619 52.635 52.037 -0.036 0.000 0.794 234 A CB 1.252 20.228 19.000 -0.040 0.000 1.034 234 A HN 2.188 nan 8.150 nan 0.000 0.491 235 V N 0.370 120.120 119.914 -0.273 0.000 3.336 235 V HA 0.298 4.417 4.120 -0.001 0.000 0.314 235 V C 0.427 176.363 176.094 -0.263 0.000 1.088 235 V CA -0.583 61.444 62.300 -0.454 0.000 1.033 235 V CB 1.521 32.656 31.823 -1.148 0.000 1.181 235 V HN 1.034 nan 8.190 nan 0.000 0.449 236 E N 2.600 122.660 120.200 -0.234 0.000 2.343 236 E HA 0.226 4.576 4.350 -0.001 0.000 0.269 236 E C -1.802 174.724 176.600 -0.124 0.000 1.047 236 E CA -1.293 55.029 56.400 -0.130 0.000 0.874 236 E CB 1.175 30.821 29.700 -0.089 0.000 1.033 236 E HN 0.465 nan 8.360 nan 0.000 0.409 237 P HA -0.351 nan 4.420 nan 0.000 0.218 237 P C 0.978 178.250 177.300 -0.046 0.000 1.165 237 P CA 2.231 65.299 63.100 -0.052 0.000 0.922 237 P CB 0.086 31.764 31.700 -0.036 0.000 0.794 238 A N -0.520 122.270 122.820 -0.049 0.000 1.903 238 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 238 A C 2.338 179.903 177.584 -0.031 0.000 1.191 238 A CA 2.769 54.781 52.037 -0.041 0.000 0.638 238 A CB -1.705 17.264 19.000 -0.050 0.000 0.823 238 A HN 0.246 nan 8.150 nan 0.000 0.451 239 A N -0.434 122.352 122.820 -0.058 0.000 1.858 239 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 239 A C 1.988 179.615 177.584 0.071 0.000 1.190 239 A CA 2.196 54.210 52.037 -0.037 0.000 0.617 239 A CB -0.599 18.268 19.000 -0.221 0.000 0.827 239 A HN 0.561 nan 8.150 nan 0.000 0.443 240 E N 0.241 120.460 120.200 0.032 0.000 2.160 240 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 240 E C 2.031 178.678 176.600 0.078 0.000 0.991 240 E CA 1.924 58.411 56.400 0.144 0.000 0.810 240 E CB -0.395 29.339 29.700 0.056 0.000 0.742 240 E HN 0.738 nan 8.360 nan 0.000 0.466 241 Q N -0.785 119.033 119.800 0.030 0.000 2.079 241 Q HA -0.035 4.304 4.340 -0.001 0.000 0.200 241 Q C 2.254 178.260 176.000 0.011 0.000 0.974 241 Q CA 1.283 57.093 55.803 0.012 0.000 0.840 241 Q CB -0.341 28.395 28.738 -0.004 0.000 0.898 241 Q HN 0.458 nan 8.270 nan 0.000 0.430 242 G N 0.972 109.782 108.800 0.017 0.000 2.422 242 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 242 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 242 G C 1.377 176.279 174.900 0.003 0.000 1.146 242 G CA 0.508 45.613 45.100 0.008 0.000 0.769 242 G HN 0.205 nan 8.290 nan 0.000 0.547 243 L N 0.368 121.602 121.223 0.018 0.000 1.994 243 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 243 L C 2.915 179.762 176.870 -0.038 0.000 1.071 243 L CA 2.038 56.853 54.840 -0.042 0.000 0.745 243 L CB -0.723 41.276 42.059 -0.100 0.000 0.892 243 L HN 0.289 nan 8.230 nan 0.000 0.431 244 Q N -0.872 118.920 119.800 -0.012 0.000 2.096 244 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 244 Q C 2.203 178.195 176.000 -0.014 0.000 0.982 244 Q CA 1.766 57.562 55.803 -0.013 0.000 0.850 244 Q CB -0.357 28.381 28.738 -0.001 0.000 0.901 244 Q HN 0.710 nan 8.270 nan 0.000 0.422 245 A N 0.720 123.532 122.820 -0.013 0.000 1.930 245 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 245 A C 2.242 179.813 177.584 -0.021 0.000 1.175 245 A CA 1.452 53.480 52.037 -0.016 0.000 0.627 245 A CB -0.657 18.333 19.000 -0.016 0.000 0.815 245 A HN 0.411 nan 8.150 nan 0.000 0.443 246 A N 0.021 122.826 122.820 -0.024 0.000 1.902 246 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 246 A C 2.114 179.691 177.584 -0.012 0.000 1.181 246 A CA 1.490 53.512 52.037 -0.024 0.000 0.623 246 A CB -0.569 18.412 19.000 -0.032 0.000 0.818 246 A HN 0.487 nan 8.150 nan 0.000 0.443 247 I N -0.608 119.953 120.570 -0.016 0.000 2.179 247 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 247 I C 2.574 178.695 176.117 0.007 0.000 1.088 247 I CA 1.845 63.142 61.300 -0.004 0.000 1.357 247 I CB -0.237 37.752 38.000 -0.019 0.000 1.051 247 I HN 0.387 nan 8.210 nan 0.000 0.409 248 K N 1.319 121.718 120.400 -0.002 0.000 2.026 248 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 248 K C 2.194 178.794 176.600 -0.000 0.000 1.048 248 K CA 1.623 57.910 56.287 -0.000 0.000 0.929 248 K CB -0.137 32.359 32.500 -0.006 0.000 0.713 248 K HN 0.284 nan 8.250 nan 0.000 0.439 249 A N 0.868 123.680 122.820 -0.014 0.000 1.972 249 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 249 A C 2.250 179.816 177.584 -0.029 0.000 1.169 249 A CA 1.788 53.803 52.037 -0.036 0.000 0.635 249 A CB -0.641 18.323 19.000 -0.061 0.000 0.810 249 A HN 0.504 nan 8.150 nan 0.000 0.446 250 A N -0.130 122.706 122.820 0.027 0.000 1.855 250 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 250 A C 1.914 179.603 177.584 0.175 0.000 1.191 250 A CA 1.538 53.669 52.037 0.157 0.000 0.613 250 A CB -0.604 18.514 19.000 0.197 0.000 0.829 250 A HN 0.585 nan 8.150 nan 0.000 0.442 251 E N -0.800 119.457 120.200 0.094 0.000 2.070 251 E HA -0.252 4.097 4.350 -0.001 0.000 0.197 251 E C 2.275 178.915 176.600 0.067 0.000 1.004 251 E CA 1.458 57.900 56.400 0.071 0.000 0.805 251 E CB -0.180 29.542 29.700 0.036 0.000 0.744 251 E HN 0.531 nan 8.360 nan 0.000 0.451 252 R N 0.148 120.673 120.500 0.042 0.000 2.193 252 R HA -0.084 4.256 4.340 -0.001 0.000 0.229 252 R C 1.715 178.038 176.300 0.038 0.000 1.110 252 R CA 1.046 57.162 56.100 0.027 0.000 0.988 252 R CB 0.007 30.308 30.300 0.003 0.000 0.871 252 R HN 0.107 nan 8.270 nan 0.000 0.458 253 A N -0.932 121.931 122.820 0.071 0.000 2.275 253 A HA 0.279 4.599 4.320 -0.001 0.000 0.212 253 A C 1.135 178.858 177.584 0.231 0.000 1.201 253 A CA 0.546 52.646 52.037 0.105 0.000 0.843 253 A CB 0.188 19.159 19.000 -0.049 0.000 0.873 253 A HN 0.451 nan 8.150 nan 0.000 0.492 254 G N -2.082 106.822 108.800 0.173 0.000 2.134 254 G HA2 0.190 4.150 3.960 -0.001 0.000 0.209 254 G HA3 0.190 4.150 3.960 -0.001 0.000 0.209 254 G C 0.198 175.147 174.900 0.082 0.000 0.993 254 G CA 0.090 45.260 45.100 0.117 0.000 0.669 254 G HN 1.508 nan 8.290 nan 0.000 0.519 255 A N 0.334 123.229 122.820 0.125 0.000 2.312 255 A HA 0.834 5.154 4.320 -0.001 0.000 0.326 255 A C 0.670 178.263 177.584 0.015 0.000 1.172 255 A CA 0.525 52.566 52.037 0.007 0.000 0.821 255 A CB 0.893 19.904 19.000 0.019 0.000 1.166 255 A HN 1.788 nan 8.150 nan 0.000 0.493 256 S N 1.362 117.051 115.700 -0.019 0.000 2.465 256 S HA 0.526 4.996 4.470 -0.001 0.000 0.279 256 S C -0.327 174.269 174.600 -0.007 0.000 1.201 256 S CA -0.541 57.654 58.200 -0.008 0.000 1.053 256 S CB 0.580 63.771 63.200 -0.015 0.000 0.953 256 S HN 0.678 nan 8.310 nan 0.000 0.488 257 V N 4.653 124.567 119.914 0.001 0.000 2.448 257 V HA 0.555 4.675 4.120 -0.001 0.000 0.295 257 V C -0.259 175.830 176.094 -0.009 0.000 1.025 257 V CA -0.708 61.590 62.300 -0.003 0.000 0.859 257 V CB 1.090 32.916 31.823 0.005 0.000 0.988 257 V HN 1.011 nan 8.190 nan 0.000 0.431 258 Q N 3.571 123.361 119.800 -0.016 0.000 2.305 258 Q HA 0.838 5.177 4.340 -0.001 0.000 0.271 258 Q C -0.635 175.351 176.000 -0.023 0.000 1.046 258 Q CA -0.809 54.984 55.803 -0.017 0.000 0.798 258 Q CB 2.334 31.063 28.738 -0.014 0.000 1.286 258 Q HN 0.788 nan 8.270 nan 0.000 0.435 259 A N 4.011 126.820 122.820 -0.019 0.000 2.462 259 A HA 0.543 4.862 4.320 -0.001 0.000 0.243 259 A C -0.388 177.188 177.584 -0.012 0.000 1.076 259 A CA 0.025 52.050 52.037 -0.020 0.000 0.773 259 A CB 0.179 19.172 19.000 -0.013 0.000 1.010 259 A HN 0.762 nan 8.150 nan 0.000 0.493 260 I N 0.977 121.542 120.570 -0.008 0.000 2.894 260 I HA 0.265 4.434 4.170 -0.001 0.000 0.302 260 I C -1.015 175.124 176.117 0.037 0.000 1.188 260 I CA -0.794 60.508 61.300 0.003 0.000 1.014 260 I CB 2.457 40.446 38.000 -0.019 0.000 1.242 260 I HN 0.617 nan 8.210 nan 0.000 0.430 261 D N 4.719 125.153 120.400 0.056 0.000 2.217 261 D HA 0.530 5.169 4.640 -0.001 0.000 0.248 261 D C -0.647 175.742 176.300 0.148 0.000 1.008 261 D CA -0.296 53.773 54.000 0.116 0.000 0.914 261 D CB 2.378 43.233 40.800 0.092 0.000 1.182 261 D HN 0.195 nan 8.370 nan 0.000 0.451 262 L N 2.193 123.588 121.223 0.287 0.000 2.309 262 L HA 0.327 4.667 4.340 -0.001 0.000 0.282 262 L C -2.179 174.834 176.870 0.239 0.000 1.036 262 L CA -1.825 53.183 54.840 0.280 0.000 0.806 262 L CB 1.407 43.674 42.059 0.346 0.000 1.220 262 L HN 0.021 nan 8.230 nan 0.000 0.429 263 P HA -0.079 nan 4.420 nan 0.000 0.266 263 P C 0.357 177.618 177.300 -0.066 0.000 1.193 263 P CA 0.046 63.148 63.100 0.003 0.000 0.770 263 P CB 0.645 32.351 31.700 0.011 0.000 0.836 264 E N 3.484 123.562 120.200 -0.203 0.000 2.171 264 E HA -0.255 4.095 4.350 -0.001 0.000 0.197 264 E C 1.795 178.332 176.600 -0.104 0.000 0.997 264 E CA 2.139 58.374 56.400 -0.275 0.000 0.810 264 E CB -0.923 28.661 29.700 -0.192 0.000 0.738 264 E HN 0.434 nan 8.360 nan 0.000 0.467 265 A N -0.033 122.749 122.820 -0.063 0.000 1.908 265 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 265 A C 2.510 180.067 177.584 -0.046 0.000 1.181 265 A CA 1.786 53.796 52.037 -0.046 0.000 0.627 265 A CB -0.738 18.241 19.000 -0.035 0.000 0.818 265 A HN 0.215 nan 8.150 nan 0.000 0.445 266 V N -0.406 119.495 119.914 -0.022 0.000 2.323 266 V HA -0.251 3.869 4.120 -0.001 0.000 0.244 266 V C 2.286 178.253 176.094 -0.211 0.000 1.041 266 V CA 1.975 64.228 62.300 -0.078 0.000 1.025 266 V CB -1.178 30.637 31.823 -0.013 0.000 0.656 266 V HN 0.696 nan 8.190 nan 0.000 0.451 267 H N -0.305 118.537 119.070 -0.381 0.000 2.319 267 H HA -0.172 4.383 4.556 -0.001 0.000 0.297 267 H C 2.488 177.635 175.328 -0.301 0.000 1.097 267 H CA 1.560 57.262 56.048 -0.578 0.000 1.285 267 H CB 0.110 29.724 29.762 -0.247 0.000 1.368 267 H HN 0.387 nan 8.280 nan 0.000 0.495 268 E N 0.782 120.971 120.200 -0.018 0.000 2.085 268 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 268 E C 2.470 179.040 176.600 -0.051 0.000 0.994 268 E CA 0.866 57.257 56.400 -0.015 0.000 0.801 268 E CB -0.260 29.421 29.700 -0.032 0.000 0.743 268 E HN 0.445 nan 8.360 nan 0.000 0.453 269 A N 0.387 123.148 122.820 -0.098 0.000 1.908 269 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 269 A C 2.052 179.569 177.584 -0.112 0.000 1.181 269 A CA 1.531 53.497 52.037 -0.119 0.000 0.627 269 A CB -1.123 17.794 19.000 -0.139 0.000 0.818 269 A HN 0.481 nan 8.150 nan 0.000 0.445 270 W N 0.606 121.676 121.300 -0.383 0.000 2.355 270 W HA -0.199 4.460 4.660 -0.001 0.000 0.309 270 W C 2.371 178.777 176.519 -0.188 0.000 1.206 270 W CA 2.031 59.154 57.345 -0.369 0.000 1.284 270 W CB -0.204 28.845 29.460 -0.684 0.000 1.145 270 W HN 0.298 nan 8.180 nan 0.000 0.502 271 R N 0.791 121.331 120.500 0.067 0.000 2.105 271 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 271 R C 1.726 177.893 176.300 -0.221 0.000 1.135 271 R CA 2.321 58.369 56.100 -0.087 0.000 0.967 271 R CB -0.741 29.642 30.300 0.139 0.000 0.861 271 R HN 0.425 nan 8.270 nan 0.000 0.442 272 I N -1.631 118.846 120.570 -0.156 0.000 3.861 272 I HA 0.054 4.223 4.170 -0.001 0.000 0.329 272 I C 1.815 177.837 176.117 -0.158 0.000 1.321 272 I CA 0.291 61.504 61.300 -0.144 0.000 1.126 272 I CB -0.460 37.468 38.000 -0.121 0.000 1.018 272 I HN 0.100 nan 8.210 nan 0.000 0.407 273 H N 3.048 121.939 119.070 -0.300 0.000 2.319 273 H HA -0.037 4.518 4.556 -0.000 0.000 0.299 273 H C -0.763 174.441 175.328 -0.206 0.000 1.092 273 H CA 2.337 58.223 56.048 -0.271 0.000 1.302 273 H CB -1.114 28.431 29.762 -0.363 0.000 1.373 273 H HN 0.213 nan 8.280 nan 0.000 0.497 274 P HA -0.146 nan 4.420 nan 0.000 0.216 274 P C 1.935 179.204 177.300 -0.050 0.000 1.150 274 P CA 1.084 64.169 63.100 -0.026 0.000 0.837 274 P CB 0.010 31.669 31.700 -0.068 0.000 0.786 275 I N -0.988 119.543 120.570 -0.065 0.000 2.142 275 I HA -0.191 3.978 4.170 -0.001 0.000 0.240 275 I C 2.363 178.503 176.117 0.039 0.000 1.078 275 I CA 1.576 62.869 61.300 -0.012 0.000 1.343 275 I CB -1.404 36.571 38.000 -0.040 0.000 1.046 275 I HN -0.038 nan 8.210 nan 0.000 0.405 276 I N 0.342 120.894 120.570 -0.030 0.000 2.163 276 I HA -0.350 3.819 4.170 -0.001 0.000 0.243 276 I C 2.739 178.820 176.117 -0.059 0.000 1.085 276 I CA 1.414 62.732 61.300 0.031 0.000 1.347 276 I CB -0.473 37.439 38.000 -0.146 0.000 1.044 276 I HN 0.384 nan 8.210 nan 0.000 0.408 277 Q N 1.113 120.803 119.800 -0.183 0.000 1.975 277 Q HA -0.258 4.081 4.340 -0.001 0.000 0.205 277 Q C 1.774 177.783 176.000 0.015 0.000 0.990 277 Q CA 2.230 57.966 55.803 -0.112 0.000 0.845 277 Q CB 0.000 28.662 28.738 -0.127 0.000 0.913 277 Q HN 0.439 nan 8.270 nan 0.000 0.420 278 D N -0.191 120.234 120.400 0.042 0.000 2.178 278 D HA -0.135 4.504 4.640 -0.001 0.000 0.202 278 D C 1.588 177.900 176.300 0.021 0.000 0.974 278 D CA 0.685 54.705 54.000 0.033 0.000 0.841 278 D CB -0.331 40.507 40.800 0.064 0.000 0.953 278 D HN 0.254 nan 8.370 nan 0.000 0.478 279 F N 1.966 121.846 119.950 -0.116 0.000 2.084 279 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 279 F C 2.142 177.761 175.800 -0.301 0.000 1.111 279 F CA 1.366 59.249 58.000 -0.195 0.000 1.224 279 F CB -0.062 38.755 39.000 -0.305 0.000 0.991 279 F HN -0.145 nan 8.300 nan 0.000 0.471 280 E N 0.256 120.245 120.200 -0.351 0.000 2.110 280 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 280 E C 2.347 178.722 176.600 -0.376 0.000 0.988 280 E CA 0.929 56.973 56.400 -0.593 0.000 0.804 280 E CB -0.447 28.694 29.700 -0.930 0.000 0.745 280 E HN 0.506 nan 8.360 nan 0.000 0.458 281 A N 1.539 124.157 122.820 -0.335 0.000 1.908 281 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 281 A C 1.889 179.197 177.584 -0.460 0.000 1.181 281 A CA 1.408 53.160 52.037 -0.475 0.000 0.627 281 A CB -0.742 17.859 19.000 -0.665 0.000 0.818 281 A HN 0.286 nan 8.150 nan 0.000 0.445 282 H N -1.173 117.635 119.070 -0.438 0.000 2.456 282 H HA -0.045 4.510 4.556 -0.001 0.000 0.296 282 H C 2.306 177.415 175.328 -0.365 0.000 1.079 282 H CA 1.732 57.496 56.048 -0.473 0.000 1.322 282 H CB 0.136 29.573 29.762 -0.541 0.000 1.388 282 H HN 0.285 nan 8.280 nan 0.000 0.538 283 R N 0.292 120.663 120.500 -0.215 0.000 2.080 283 R HA 0.127 4.466 4.340 -0.001 0.000 0.222 283 R C 2.365 178.678 176.300 0.022 0.000 1.107 283 R CA 1.031 57.079 56.100 -0.085 0.000 0.980 283 R CB -0.531 29.774 30.300 0.009 0.000 0.879 283 R HN 0.222 nan 8.270 nan 0.000 0.439 284 A N -0.219 122.633 122.820 0.053 0.000 2.066 284 A HA 0.047 4.366 4.320 -0.001 0.000 0.218 284 A C 1.294 178.870 177.584 -0.014 0.000 1.157 284 A CA 0.885 52.967 52.037 0.075 0.000 0.670 284 A CB -0.120 18.957 19.000 0.127 0.000 0.804 284 A HN 0.228 nan 8.150 nan 0.000 0.453 285 L N -1.092 120.063 121.223 -0.112 0.000 3.110 285 L HA 0.282 4.621 4.340 -0.001 0.000 0.266 285 L C 2.068 178.935 176.870 -0.006 0.000 1.257 285 L CA 0.192 54.961 54.840 -0.118 0.000 1.038 285 L CB 0.195 42.051 42.059 -0.339 0.000 1.395 285 L HN 0.317 nan 8.230 nan 0.000 0.566 286 A N 0.565 123.409 122.820 0.041 0.000 1.873 286 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 286 A C 1.911 179.598 177.584 0.171 0.000 1.193 286 A CA 2.004 54.100 52.037 0.097 0.000 0.629 286 A CB -0.773 18.271 19.000 0.072 0.000 0.826 286 A HN 0.708 nan 8.150 nan 0.000 0.447 287 W N 0.923 122.236 121.300 0.021 0.000 2.333 287 W HA -0.225 4.434 4.660 -0.001 0.000 0.316 287 W C 1.944 178.496 176.519 0.056 0.000 1.215 287 W CA 2.349 59.712 57.345 0.030 0.000 1.278 287 W CB -0.355 29.124 29.460 0.032 0.000 1.154 287 W HN 0.430 nan 8.180 nan 0.000 0.486 288 E N -0.599 119.683 120.200 0.137 0.000 2.085 288 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 288 E C 1.980 178.493 176.600 -0.145 0.000 0.994 288 E CA 1.942 58.290 56.400 -0.087 0.000 0.801 288 E CB -1.050 28.628 29.700 -0.037 0.000 0.743 288 E HN 0.361 nan 8.360 nan 0.000 0.453 289 F N 0.526 120.367 119.950 -0.181 0.000 2.186 289 F HA -0.140 4.386 4.527 -0.000 0.000 0.299 289 F C 2.083 177.837 175.800 -0.077 0.000 1.090 289 F CA 1.166 59.094 58.000 -0.119 0.000 1.307 289 F CB 0.067 39.021 39.000 -0.076 0.000 1.019 289 F HN -0.101 nan 8.300 nan 0.000 0.489 290 S N -0.379 115.294 115.700 -0.045 0.000 2.388 290 S HA -0.065 4.404 4.470 -0.001 0.000 0.223 290 S C 1.735 176.131 174.600 -0.340 0.000 1.034 290 S CA 0.947 59.061 58.200 -0.143 0.000 0.963 290 S CB -0.131 63.037 63.200 -0.053 0.000 0.827 290 S HN 0.356 nan 8.310 nan 0.000 0.481 291 E N 0.637 120.487 120.200 -0.583 0.000 2.250 291 E HA 0.063 4.413 4.350 -0.001 0.000 0.192 291 E C 0.146 176.045 176.600 -1.167 0.000 0.986 291 E CA 0.740 56.585 56.400 -0.926 0.000 0.849 291 E CB 0.037 28.904 29.700 -1.388 0.000 0.797 291 E HN 0.556 nan 8.360 nan 0.000 0.482 292 H N -0.469 118.315 119.070 -0.477 0.000 2.790 292 H HA 0.107 4.663 4.556 -0.001 0.000 0.232 292 H C 1.189 176.374 175.328 -0.239 0.000 1.313 292 H CA -0.242 55.607 56.048 -0.333 0.000 1.011 292 H CB 0.023 29.558 29.762 -0.379 0.000 2.105 292 H HN 0.200 nan 8.280 nan 0.000 0.580 293 H N 1.908 120.796 119.070 -0.303 0.000 2.265 293 H HA -0.142 4.414 4.556 -0.001 0.000 0.293 293 H C 0.543 175.757 175.328 -0.189 0.000 1.089 293 H CA 1.975 57.810 56.048 -0.354 0.000 1.244 293 H CB 0.407 29.863 29.762 -0.509 0.000 1.355 293 H HN 0.351 nan 8.280 nan 0.000 0.485 294 D N 0.380 120.800 120.400 0.034 0.000 2.310 294 D HA -0.084 4.556 4.640 -0.001 0.000 0.212 294 D C 1.677 177.972 176.300 -0.009 0.000 0.965 294 D CA 0.610 54.630 54.000 0.033 0.000 0.879 294 D CB -0.192 40.641 40.800 0.055 0.000 0.921 294 D HN 0.632 nan 8.370 nan 0.000 0.510 295 E N -0.018 120.180 120.200 -0.003 0.000 2.478 295 E HA 0.101 4.450 4.350 -0.001 0.000 0.194 295 E C 0.569 177.199 176.600 0.051 0.000 1.045 295 E CA -0.108 56.309 56.400 0.028 0.000 0.868 295 E CB 0.608 30.332 29.700 0.040 0.000 0.885 295 E HN 0.273 nan 8.360 nan 0.000 0.505 296 I N 1.877 122.447 120.570 -0.001 0.000 2.529 296 I HA 0.076 4.245 4.170 -0.001 0.000 0.284 296 I C 0.589 176.735 176.117 0.048 0.000 1.082 296 I CA -0.748 60.582 61.300 0.050 0.000 1.406 296 I CB 0.823 38.774 38.000 -0.082 0.000 1.405 296 I HN -0.003 nan 8.210 nan 0.000 0.548 297 A N 8.321 131.216 122.820 0.124 0.000 2.587 297 A HA 0.065 4.384 4.320 -0.001 0.000 0.235 297 A C -1.492 176.126 177.584 0.056 0.000 1.044 297 A CA -0.657 51.435 52.037 0.092 0.000 0.754 297 A CB -0.440 18.633 19.000 0.121 0.000 0.968 297 A HN 0.597 nan 8.150 nan 0.000 0.509 298 P HA -0.288 nan 4.420 nan 0.000 0.214 298 P C 1.681 179.007 177.300 0.043 0.000 1.164 298 P CA 2.280 65.401 63.100 0.035 0.000 0.942 298 P CB -0.146 31.576 31.700 0.037 0.000 0.791 299 M N -2.322 117.311 119.600 0.055 0.000 2.106 299 M HA -0.184 4.296 4.480 -0.001 0.000 0.259 299 M C 2.148 178.491 176.300 0.070 0.000 1.068 299 M CA 1.652 56.989 55.300 0.062 0.000 1.100 299 M CB -0.995 31.644 32.600 0.066 0.000 1.351 299 M HN -0.031 nan 8.290 nan 0.000 0.404 300 L N 0.310 121.583 121.223 0.084 0.000 2.093 300 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 300 L C 2.472 179.365 176.870 0.039 0.000 1.085 300 L CA 1.799 56.694 54.840 0.091 0.000 0.755 300 L CB -0.710 41.433 42.059 0.140 0.000 0.904 300 L HN 0.186 nan 8.230 nan 0.000 0.435 301 R N -0.586 119.920 120.500 0.011 0.000 2.096 301 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 301 R C 2.047 178.377 176.300 0.049 0.000 1.127 301 R CA 1.287 57.360 56.100 -0.046 0.000 0.968 301 R CB -0.242 29.967 30.300 -0.152 0.000 0.861 301 R HN 0.512 nan 8.270 nan 0.000 0.440 302 A N 0.349 123.206 122.820 0.061 0.000 1.897 302 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 302 A C 2.145 179.784 177.584 0.092 0.000 1.181 302 A CA 1.642 53.731 52.037 0.087 0.000 0.620 302 A CB -0.539 18.502 19.000 0.069 0.000 0.821 302 A HN 0.569 nan 8.150 nan 0.000 0.443 303 S N -0.022 115.721 115.700 0.071 0.000 2.402 303 S HA -0.066 4.404 4.470 -0.001 0.000 0.229 303 S C 1.909 176.536 174.600 0.045 0.000 1.021 303 S CA 1.338 59.575 58.200 0.062 0.000 0.974 303 S CB -0.650 62.589 63.200 0.065 0.000 0.800 303 S HN 0.437 nan 8.310 nan 0.000 0.484 304 L N 1.321 122.548 121.223 0.006 0.000 2.005 304 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 304 L C 2.545 179.511 176.870 0.160 0.000 1.072 304 L CA 1.603 56.362 54.840 -0.136 0.000 0.744 304 L CB -0.812 41.112 42.059 -0.225 0.000 0.895 304 L HN 0.222 nan 8.230 nan 0.000 0.433 305 D N 0.453 121.040 120.400 0.313 0.000 2.190 305 D HA -0.193 4.447 4.640 -0.001 0.000 0.200 305 D C 2.027 178.453 176.300 0.210 0.000 0.992 305 D CA 1.561 55.781 54.000 0.366 0.000 0.854 305 D CB -0.008 40.987 40.800 0.326 0.000 0.936 305 D HN 0.338 nan 8.370 nan 0.000 0.462 306 A N -0.195 122.717 122.820 0.153 0.000 2.208 306 A HA 0.021 4.340 4.320 -0.001 0.000 0.209 306 A C 1.783 179.423 177.584 0.093 0.000 1.161 306 A CA 1.437 53.536 52.037 0.104 0.000 0.782 306 A CB -0.148 18.900 19.000 0.081 0.000 0.816 306 A HN 0.301 nan 8.150 nan 0.000 0.477 307 T N -4.567 110.073 114.554 0.143 0.000 3.091 307 T HA 0.201 4.550 4.350 -0.001 0.000 0.277 307 T C 1.160 175.845 174.700 -0.024 0.000 0.996 307 T CA 0.605 62.779 62.100 0.124 0.000 0.897 307 T CB -0.017 68.953 68.868 0.170 0.000 1.109 307 T HN -0.049 nan 8.240 nan 0.000 0.534 308 V N 1.804 121.629 119.914 -0.147 0.000 2.546 308 V HA -0.064 4.056 4.120 -0.001 0.000 0.254 308 V C 2.692 178.576 176.094 -0.349 0.000 1.076 308 V CA 2.226 64.182 62.300 -0.573 0.000 1.087 308 V CB -1.025 30.667 31.823 -0.217 0.000 0.674 308 V HN 0.731 nan 8.190 nan 0.000 0.470 309 G N -0.996 107.718 108.800 -0.143 0.000 2.985 309 G HA2 0.140 4.100 3.960 -0.001 0.000 0.209 309 G HA3 0.140 4.100 3.960 -0.001 0.000 0.209 309 G C 0.551 175.441 174.900 -0.018 0.000 1.165 309 G CA -0.393 44.666 45.100 -0.069 0.000 0.776 309 G HN 0.436 nan 8.290 nan 0.000 0.541 310 L N 2.412 123.642 121.223 0.011 0.000 2.540 310 L HA 0.165 4.505 4.340 -0.001 0.000 0.276 310 L C 1.231 178.201 176.870 0.166 0.000 1.212 310 L CA -0.037 54.865 54.840 0.104 0.000 0.893 310 L CB 0.498 42.692 42.059 0.225 0.000 1.138 310 L HN 0.169 nan 8.230 nan 0.000 0.491 311 T N 0.133 114.697 114.554 0.018 0.000 2.943 311 T HA 0.358 4.707 4.350 -0.001 0.000 0.284 311 T C -1.919 172.628 174.700 -0.256 0.000 1.015 311 T CA -2.041 60.055 62.100 -0.007 0.000 1.042 311 T CB 1.914 70.769 68.868 -0.021 0.000 1.055 311 T HN 0.273 nan 8.240 nan 0.000 0.500 312 P HA -0.068 nan 4.420 nan 0.000 0.216 312 P C 1.512 178.720 177.300 -0.152 0.000 1.150 312 P CA 0.988 63.964 63.100 -0.206 0.000 0.837 312 P CB 0.115 31.859 31.700 0.074 0.000 0.786 313 K N 0.807 121.148 120.400 -0.100 0.000 1.991 313 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 313 K C 2.032 178.561 176.600 -0.120 0.000 1.049 313 K CA 1.996 58.232 56.287 -0.084 0.000 0.932 313 K CB -0.347 32.120 32.500 -0.055 0.000 0.717 313 K HN 0.184 nan 8.250 nan 0.000 0.441 314 E N -0.664 119.458 120.200 -0.130 0.000 2.268 314 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 314 E C 1.968 178.469 176.600 -0.165 0.000 0.995 314 E CA 0.909 57.232 56.400 -0.128 0.000 0.836 314 E CB -0.491 29.151 29.700 -0.097 0.000 0.763 314 E HN 0.486 nan 8.360 nan 0.000 0.491 315 Y N 2.522 122.560 120.300 -0.437 0.000 2.220 315 Y HA -0.119 4.430 4.550 -0.000 0.000 0.291 315 Y C 1.588 177.304 175.900 -0.306 0.000 1.129 315 Y CA 1.789 59.576 58.100 -0.521 0.000 1.161 315 Y CB -0.101 37.677 38.460 -1.138 0.000 0.997 315 Y HN -0.100 nan 8.280 nan 0.000 0.522 316 D N 0.079 120.251 120.400 -0.380 0.000 2.144 316 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 316 D C 1.987 178.117 176.300 -0.284 0.000 0.978 316 D CA 1.496 55.273 54.000 -0.371 0.000 0.833 316 D CB -0.220 40.474 40.800 -0.177 0.000 0.961 316 D HN 0.416 nan 8.370 nan 0.000 0.470 317 E N 1.281 121.354 120.200 -0.211 0.000 2.051 317 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 317 E C 1.918 178.411 176.600 -0.178 0.000 0.991 317 E CA 1.475 57.780 56.400 -0.159 0.000 0.799 317 E CB -0.417 29.211 29.700 -0.119 0.000 0.748 317 E HN 0.129 nan 8.360 nan 0.000 0.449 318 A N 0.921 123.616 122.820 -0.207 0.000 1.908 318 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 318 A C 2.276 179.720 177.584 -0.234 0.000 1.181 318 A CA 1.867 53.785 52.037 -0.198 0.000 0.627 318 A CB -0.541 18.349 19.000 -0.183 0.000 0.818 318 A HN 0.236 nan 8.150 nan 0.000 0.445 319 R N -1.164 119.136 120.500 -0.334 0.000 2.073 319 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 319 R C 2.552 178.725 176.300 -0.212 0.000 1.134 319 R CA 1.460 57.372 56.100 -0.314 0.000 0.952 319 R CB -0.361 29.681 30.300 -0.430 0.000 0.850 319 R HN 0.573 nan 8.270 nan 0.000 0.433 320 R N 1.088 121.475 120.500 -0.189 0.000 2.091 320 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 320 R C 2.166 178.397 176.300 -0.116 0.000 1.136 320 R CA 1.556 57.576 56.100 -0.133 0.000 0.959 320 R CB -0.268 29.963 30.300 -0.114 0.000 0.856 320 R HN 0.207 nan 8.270 nan 0.000 0.437 321 I N -0.111 120.386 120.570 -0.122 0.000 2.394 321 I HA -0.159 4.011 4.170 -0.001 0.000 0.251 321 I C 2.394 178.445 176.117 -0.110 0.000 1.136 321 I CA 1.298 62.536 61.300 -0.104 0.000 1.425 321 I CB -0.426 37.514 38.000 -0.100 0.000 1.079 321 I HN 0.402 nan 8.210 nan 0.000 0.425 322 G N 0.534 109.253 108.800 -0.135 0.000 2.402 322 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 322 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 322 G C 1.797 176.625 174.900 -0.120 0.000 1.162 322 G CA 0.237 45.254 45.100 -0.139 0.000 0.777 322 G HN 0.269 nan 8.290 nan 0.000 0.539 323 R N -0.243 120.187 120.500 -0.117 0.000 2.120 323 R HA 0.006 4.346 4.340 -0.001 0.000 0.234 323 R C 2.594 178.850 176.300 -0.072 0.000 1.123 323 R CA 1.110 57.152 56.100 -0.096 0.000 0.975 323 R CB -0.184 30.063 30.300 -0.088 0.000 0.866 323 R HN 0.281 nan 8.270 nan 0.000 0.446 324 R N 0.204 120.663 120.500 -0.068 0.000 2.115 324 R HA -0.050 4.289 4.340 -0.001 0.000 0.226 324 R C 2.217 178.493 176.300 -0.040 0.000 1.100 324 R CA 1.308 57.379 56.100 -0.050 0.000 0.980 324 R CB -0.311 29.958 30.300 -0.051 0.000 0.875 324 R HN 0.257 nan 8.270 nan 0.000 0.445 325 G N 0.465 109.234 108.800 -0.053 0.000 2.418 325 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 325 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 325 G C 1.290 176.185 174.900 -0.009 0.000 1.158 325 G CA 0.461 45.536 45.100 -0.041 0.000 0.771 325 G HN 0.271 nan 8.290 nan 0.000 0.545 326 R N 0.017 120.502 120.500 -0.025 0.000 2.083 326 R HA -0.011 4.328 4.340 -0.001 0.000 0.237 326 R C 2.797 179.112 176.300 0.026 0.000 1.137 326 R CA 1.127 57.224 56.100 -0.004 0.000 0.951 326 R CB -0.351 29.905 30.300 -0.073 0.000 0.851 326 R HN 0.274 nan 8.270 nan 0.000 0.434 327 R N 0.943 121.444 120.500 0.002 0.000 2.088 327 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 327 R C 2.207 178.535 176.300 0.047 0.000 1.136 327 R CA 1.765 57.876 56.100 0.018 0.000 0.926 327 R CB -0.323 29.977 30.300 -0.000 0.000 0.837 327 R HN 0.384 nan 8.270 nan 0.000 0.429 328 E N 0.537 120.758 120.200 0.035 0.000 2.204 328 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 328 E C 1.935 178.582 176.600 0.078 0.000 0.990 328 E CA 0.633 57.059 56.400 0.044 0.000 0.821 328 E CB -0.079 29.633 29.700 0.020 0.000 0.750 328 E HN 0.104 nan 8.360 nan 0.000 0.477 329 L N 0.772 122.061 121.223 0.109 0.000 1.994 329 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 329 L C 2.236 179.266 176.870 0.267 0.000 1.071 329 L CA 2.310 57.258 54.840 0.179 0.000 0.745 329 L CB -1.086 41.124 42.059 0.251 0.000 0.892 329 L HN 0.074 nan 8.230 nan 0.000 0.431 330 G N -0.996 107.975 108.800 0.286 0.000 2.503 330 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.221 330 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.221 330 G C 1.435 176.501 174.900 0.277 0.000 1.131 330 G CA 1.045 46.349 45.100 0.340 0.000 0.756 330 G HN 0.588 nan 8.290 nan 0.000 0.572 331 E N -0.186 120.108 120.200 0.158 0.000 2.085 331 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 331 E C 2.689 179.336 176.600 0.077 0.000 0.994 331 E CA 1.074 57.535 56.400 0.101 0.000 0.801 331 E CB -0.201 29.535 29.700 0.059 0.000 0.743 331 E HN 0.317 nan 8.360 nan 0.000 0.453 332 V N 0.650 120.579 119.914 0.026 0.000 2.546 332 V HA -0.232 3.887 4.120 -0.001 0.000 0.254 332 V C 1.499 177.496 176.094 -0.161 0.000 1.076 332 V CA 1.498 63.736 62.300 -0.102 0.000 1.087 332 V CB -0.538 31.161 31.823 -0.207 0.000 0.674 332 V HN 0.229 nan 8.190 nan 0.000 0.470 333 F N -0.085 119.903 119.950 0.064 0.000 2.731 333 F HA 0.121 4.647 4.527 -0.001 0.000 0.304 333 F C 1.924 177.742 175.800 0.029 0.000 1.133 333 F CA 0.233 58.264 58.000 0.051 0.000 1.380 333 F CB -0.131 38.908 39.000 0.064 0.000 1.079 333 F HN 0.244 nan 8.300 nan 0.000 0.550 334 E N -0.618 119.671 120.200 0.148 0.000 2.447 334 E HA 0.073 4.422 4.350 -0.001 0.000 0.195 334 E C 2.153 178.787 176.600 0.058 0.000 1.028 334 E CA 0.502 56.959 56.400 0.094 0.000 0.876 334 E CB 0.233 29.974 29.700 0.068 0.000 0.885 334 E HN 0.435 nan 8.360 nan 0.000 0.500 335 G N 0.684 109.511 108.800 0.045 0.000 2.944 335 G HA2 0.216 4.176 3.960 -0.001 0.000 0.223 335 G HA3 0.216 4.176 3.960 -0.001 0.000 0.223 335 G C 0.296 175.210 174.900 0.023 0.000 1.071 335 G CA -0.015 45.098 45.100 0.022 0.000 0.806 335 G HN -0.031 nan 8.290 nan 0.000 0.538 336 V N 0.279 120.220 119.914 0.045 0.000 3.007 336 V HA 0.349 4.469 4.120 -0.001 0.000 0.311 336 V C -0.097 176.097 176.094 0.168 0.000 1.120 336 V CA -0.711 61.624 62.300 0.059 0.000 0.980 336 V CB 2.270 34.091 31.823 -0.004 0.000 1.033 336 V HN 0.010 nan 8.190 nan 0.000 0.429 337 D N 0.761 121.265 120.400 0.172 0.000 2.149 337 D HA 0.063 4.702 4.640 -0.001 0.000 0.206 337 D C 0.446 176.989 176.300 0.404 0.000 0.967 337 D CA 1.576 55.734 54.000 0.264 0.000 0.848 337 D CB 0.851 41.868 40.800 0.361 0.000 0.998 337 D HN 0.502 nan 8.370 nan 0.000 0.474 338 V N -2.039 118.049 119.914 0.289 0.000 3.160 338 V HA 0.579 4.699 4.120 -0.001 0.000 0.310 338 V C -0.848 175.321 176.094 0.125 0.000 1.181 338 V CA -1.099 61.363 62.300 0.269 0.000 1.047 338 V CB 2.464 34.343 31.823 0.094 0.000 1.068 338 V HN -0.136 nan 8.190 nan 0.000 0.441 339 L N 1.701 122.963 121.223 0.064 0.000 2.333 339 L HA 0.710 5.050 4.340 -0.001 0.000 0.269 339 L C -1.141 175.654 176.870 -0.125 0.000 1.010 339 L CA -0.797 53.988 54.840 -0.091 0.000 0.818 339 L CB 1.951 43.886 42.059 -0.207 0.000 1.306 339 L HN 0.633 nan 8.230 nan 0.000 0.430 340 L N 1.450 122.591 121.223 -0.137 0.000 2.381 340 L HA 0.735 5.075 4.340 -0.001 0.000 0.274 340 L C -0.394 176.353 176.870 -0.205 0.000 0.988 340 L CA 0.433 55.184 54.840 -0.148 0.000 0.824 340 L CB 1.877 43.873 42.059 -0.104 0.000 1.263 340 L HN 0.660 nan 8.230 nan 0.000 0.410 341 T N 2.295 116.711 114.554 -0.231 0.000 2.647 341 T HA 0.519 4.869 4.350 -0.001 0.000 0.295 341 T C -1.177 173.359 174.700 -0.272 0.000 1.126 341 T CA -0.375 61.549 62.100 -0.293 0.000 1.040 341 T CB 0.403 69.207 68.868 -0.107 0.000 1.472 341 T HN 0.286 nan 8.240 nan 0.000 0.500 342 Y N 0.767 121.049 120.300 -0.030 0.000 2.326 342 Y HA 0.364 4.914 4.550 -0.001 0.000 0.333 342 Y C 1.817 177.711 175.900 -0.011 0.000 1.240 342 Y CA -0.174 57.871 58.100 -0.091 0.000 1.365 342 Y CB 0.898 39.175 38.460 -0.305 0.000 1.289 342 Y HN 0.481 nan 8.280 nan 0.000 0.548 343 S N 0.483 116.261 115.700 0.131 0.000 2.497 343 S HA 0.492 4.961 4.470 -0.001 0.000 0.218 343 S C 0.181 174.820 174.600 0.064 0.000 1.023 343 S CA 0.347 58.596 58.200 0.082 0.000 0.913 343 S CB 0.292 63.506 63.200 0.024 0.000 0.800 343 S HN 0.728 nan 8.310 nan 0.000 0.505 344 A N 0.779 123.625 122.820 0.044 0.000 2.586 344 A HA 0.632 4.952 4.320 -0.001 0.000 0.291 344 A C -2.670 174.872 177.584 -0.069 0.000 1.062 344 A CA -1.043 51.013 52.037 0.032 0.000 0.666 344 A CB -0.003 18.971 19.000 -0.044 0.000 1.281 344 A HN -0.080 nan 8.150 nan 0.000 0.421 345 P HA 0.088 nan 4.420 nan 0.000 0.216 345 P C 0.913 178.139 177.300 -0.124 0.000 1.150 345 P CA 2.245 65.290 63.100 -0.090 0.000 0.837 345 P CB 0.252 32.036 31.700 0.141 0.000 0.786 346 G N -2.786 106.029 108.800 0.025 0.000 2.450 346 G HA2 0.327 4.287 3.960 -0.001 0.000 0.273 346 G HA3 0.327 4.287 3.960 -0.001 0.000 0.273 346 G C -0.885 174.053 174.900 0.063 0.000 1.221 346 G CA 0.021 45.118 45.100 -0.005 0.000 0.900 346 G HN 0.066 nan 8.290 nan 0.000 0.483 347 T N -0.642 113.877 114.554 -0.057 0.000 2.748 347 T HA 0.564 4.913 4.350 -0.001 0.000 0.304 347 T C 0.884 175.332 174.700 -0.420 0.000 1.041 347 T CA 0.598 62.602 62.100 -0.161 0.000 1.033 347 T CB 0.870 69.604 68.868 -0.223 0.000 0.995 347 T HN 1.831 nan 8.240 nan 0.000 0.536 348 A N 2.259 124.645 122.820 -0.723 0.000 2.520 348 A HA 0.456 4.775 4.320 -0.001 0.000 0.245 348 A C -2.186 175.052 177.584 -0.577 0.000 1.072 348 A CA -1.236 50.103 52.037 -1.163 0.000 0.761 348 A CB -0.966 17.572 19.000 -0.769 0.000 1.004 348 A HN 0.680 nan 8.150 nan 0.000 0.499 349 P HA 0.240 nan 4.420 nan 0.000 0.268 349 P C -0.084 177.331 177.300 0.192 0.000 1.205 349 P CA 0.274 63.345 63.100 -0.048 0.000 0.771 349 P CB 0.654 32.340 31.700 -0.024 0.000 0.858 350 A N 3.513 126.483 122.820 0.249 0.000 2.477 350 A HA 0.039 4.359 4.320 -0.001 0.000 0.246 350 A C 1.491 179.059 177.584 -0.028 0.000 1.078 350 A CA -0.023 52.030 52.037 0.027 0.000 0.770 350 A CB 0.064 19.016 19.000 -0.080 0.000 1.011 350 A HN 0.448 nan 8.150 nan 0.000 0.494 351 K N 2.194 122.541 120.400 -0.088 0.000 2.144 351 K HA -0.258 4.062 4.320 -0.001 0.000 0.209 351 K C 2.112 178.694 176.600 -0.030 0.000 1.047 351 K CA 1.806 58.067 56.287 -0.043 0.000 0.927 351 K CB -0.898 31.567 32.500 -0.059 0.000 0.716 351 K HN 0.860 nan 8.250 nan 0.000 0.454 352 A N 1.206 123.998 122.820 -0.046 0.000 2.084 352 A HA -0.125 4.194 4.320 -0.001 0.000 0.221 352 A C 2.094 179.674 177.584 -0.007 0.000 1.161 352 A CA 1.161 53.181 52.037 -0.027 0.000 0.653 352 A CB -0.571 18.409 19.000 -0.034 0.000 0.802 352 A HN 0.250 nan 8.150 nan 0.000 0.457 353 L N -1.523 119.702 121.223 0.002 0.000 2.599 353 L HA 0.138 4.478 4.340 -0.001 0.000 0.230 353 L C 1.710 178.594 176.870 0.024 0.000 1.141 353 L CA 0.287 55.137 54.840 0.017 0.000 0.877 353 L CB -0.533 41.542 42.059 0.027 0.000 1.009 353 L HN 0.506 nan 8.230 nan 0.000 0.447 354 A N 0.371 123.202 122.820 0.019 0.000 2.744 354 A HA -0.247 4.072 4.320 -0.001 0.000 0.300 354 A C 0.713 178.321 177.584 0.040 0.000 1.512 354 A CA 1.130 53.182 52.037 0.025 0.000 0.851 354 A CB -1.692 17.322 19.000 0.022 0.000 0.987 354 A HN 0.443 nan 8.150 nan 0.000 0.507 355 S N -1.586 114.143 115.700 0.048 0.000 2.536 355 S HA 0.677 5.147 4.470 -0.001 0.000 0.298 355 S C 1.070 175.723 174.600 0.089 0.000 1.083 355 S CA 0.542 58.782 58.200 0.066 0.000 0.995 355 S CB 1.668 64.909 63.200 0.068 0.000 1.058 355 S HN 1.354 nan 8.310 nan 0.000 0.488 356 T N 0.324 114.946 114.554 0.113 0.000 3.086 356 T HA 0.534 4.883 4.350 -0.001 0.000 0.250 356 T C 0.952 175.809 174.700 0.262 0.000 1.074 356 T CA 0.423 62.621 62.100 0.162 0.000 0.988 356 T CB -0.643 68.300 68.868 0.125 0.000 0.988 356 T HN 1.738 nan 8.240 nan 0.000 0.530 357 G N 1.056 109.989 108.800 0.221 0.000 2.712 357 G HA2 0.019 3.979 3.960 -0.001 0.000 0.686 357 G HA3 0.019 3.979 3.960 -0.001 0.000 0.686 357 G C -1.192 173.818 174.900 0.184 0.000 1.181 357 G CA -0.631 44.641 45.100 0.286 0.000 0.762 357 G HN 0.418 nan 8.290 nan 0.000 0.641 358 D N 1.651 122.156 120.400 0.176 0.000 2.351 358 D HA 0.469 5.108 4.640 -0.001 0.000 0.251 358 D C -0.971 175.403 176.300 0.123 0.000 1.137 358 D CA -1.907 52.171 54.000 0.130 0.000 0.879 358 D CB 1.490 42.375 40.800 0.141 0.000 1.181 358 D HN 0.062 nan 8.370 nan 0.000 0.448 359 P HA 0.053 nan 4.420 nan 0.000 0.249 359 P C 0.986 178.304 177.300 0.030 0.000 1.229 359 P CA 0.171 63.288 63.100 0.028 0.000 0.788 359 P CB 0.071 31.741 31.700 -0.051 0.000 1.072 360 R N -0.519 119.999 120.500 0.029 0.000 2.204 360 R HA -0.205 4.135 4.340 -0.001 0.000 0.253 360 R C 0.732 177.043 176.300 0.018 0.000 1.172 360 R CA 1.751 57.884 56.100 0.055 0.000 0.994 360 R CB -1.635 28.669 30.300 0.007 0.000 0.874 360 R HN 0.235 nan 8.270 nan 0.000 0.462 361 Y N 0.307 120.747 120.300 0.233 0.000 2.468 361 Y HA 0.259 4.809 4.550 -0.000 0.000 0.268 361 Y C 1.233 177.337 175.900 0.341 0.000 1.177 361 Y CA -0.167 58.095 58.100 0.269 0.000 1.265 361 Y CB 0.291 38.880 38.460 0.215 0.000 1.103 361 Y HN 0.186 nan 8.280 nan 0.000 0.522 362 N N -0.309 118.582 118.700 0.319 0.000 2.474 362 N HA -0.003 4.737 4.740 -0.001 0.000 0.224 362 N C 1.933 177.540 175.510 0.162 0.000 1.092 362 N CA 0.252 53.487 53.050 0.308 0.000 0.844 362 N CB -0.092 38.499 38.487 0.175 0.000 1.381 362 N HN 0.362 nan 8.380 nan 0.000 0.458 363 R N 1.555 122.020 120.500 -0.059 0.000 2.103 363 R HA -0.098 4.241 4.340 -0.001 0.000 0.242 363 R C 2.038 178.210 176.300 -0.213 0.000 1.142 363 R CA 1.227 57.103 56.100 -0.373 0.000 0.960 363 R CB -0.871 28.838 30.300 -0.985 0.000 0.858 363 R HN 0.081 nan 8.270 nan 0.000 0.439 364 L N 0.900 122.005 121.223 -0.196 0.000 1.971 364 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 364 L C 2.055 178.728 176.870 -0.329 0.000 1.072 364 L CA 1.857 56.496 54.840 -0.336 0.000 0.758 364 L CB -0.741 40.945 42.059 -0.621 0.000 0.889 364 L HN 0.326 nan 8.230 nan 0.000 0.433 365 W N -0.677 120.722 121.300 0.164 0.000 2.387 365 W HA -0.132 4.528 4.660 -0.001 0.000 0.272 365 W C 2.325 178.922 176.519 0.131 0.000 1.224 365 W CA 1.008 58.445 57.345 0.153 0.000 1.210 365 W CB -1.219 28.337 29.460 0.161 0.000 1.125 365 W HN 0.104 nan 8.180 nan 0.000 0.572 366 T N 0.945 115.640 114.554 0.235 0.000 2.857 366 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 366 T C 1.740 176.483 174.700 0.071 0.000 1.048 366 T CA 1.125 63.338 62.100 0.189 0.000 1.139 366 T CB -0.406 68.568 68.868 0.178 0.000 0.874 366 T HN 0.008 nan 8.240 nan 0.000 0.455 367 L N 0.803 122.050 121.223 0.040 0.000 2.109 367 L HA 0.138 4.477 4.340 -0.001 0.000 0.207 367 L C 2.052 178.849 176.870 -0.122 0.000 1.086 367 L CA 1.586 56.369 54.840 -0.095 0.000 0.760 367 L CB -0.661 41.361 42.059 -0.062 0.000 0.910 367 L HN 0.106 nan 8.230 nan 0.000 0.437 368 M N -0.607 118.987 119.600 -0.010 0.000 2.175 368 M HA 0.119 4.599 4.480 -0.001 0.000 0.264 368 M C 1.886 178.239 176.300 0.088 0.000 1.063 368 M CA 1.258 56.584 55.300 0.044 0.000 1.119 368 M CB -1.587 31.123 32.600 0.183 0.000 1.377 368 M HN 0.502 nan 8.290 nan 0.000 0.415 369 G N 0.370 109.287 108.800 0.195 0.000 2.194 369 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.236 369 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.236 369 G C 0.081 175.325 174.900 0.572 0.000 0.987 369 G CA 0.292 45.622 45.100 0.385 0.000 0.635 369 G HN 0.487 nan 8.290 nan 0.000 0.520 370 N N 2.424 121.417 118.700 0.487 0.000 2.374 370 N HA 0.426 5.165 4.740 -0.001 0.000 0.241 370 N C -2.133 173.524 175.510 0.245 0.000 1.262 370 N CA -0.139 53.140 53.050 0.382 0.000 0.880 370 N CB 0.657 39.366 38.487 0.369 0.000 1.105 370 N HN 0.256 nan 8.380 nan 0.000 0.438 371 P HA 0.198 nan 4.420 nan 0.000 0.286 371 P C -0.853 176.474 177.300 0.045 0.000 1.269 371 P CA -0.285 62.855 63.100 0.066 0.000 0.787 371 P CB 0.519 32.229 31.700 0.018 0.000 0.920 372 C N 3.275 122.596 119.300 0.034 0.000 2.507 372 C HA 0.631 5.090 4.460 -0.001 0.000 0.319 372 C C 0.078 175.047 174.990 -0.035 0.000 1.208 372 C CA -0.495 58.514 59.018 -0.014 0.000 1.619 372 C CB 1.635 29.377 27.740 0.004 0.000 2.230 372 C HN 0.349 nan 8.230 nan 0.000 0.492 373 V N 2.776 122.660 119.914 -0.050 0.000 2.588 373 V HA 0.406 4.526 4.120 -0.001 0.000 0.304 373 V C -0.364 175.699 176.094 -0.052 0.000 1.042 373 V CA -0.420 61.847 62.300 -0.054 0.000 0.877 373 V CB 1.907 33.708 31.823 -0.036 0.000 0.996 373 V HN 0.886 nan 8.190 nan 0.000 0.425 374 N N 3.298 121.964 118.700 -0.056 0.000 2.472 374 N HA 0.484 5.224 4.740 -0.001 0.000 0.277 374 N C -1.084 174.409 175.510 -0.028 0.000 1.081 374 N CA -0.127 52.900 53.050 -0.037 0.000 0.973 374 N CB 1.518 39.987 38.487 -0.029 0.000 1.105 374 N HN 0.423 nan 8.380 nan 0.000 0.470 375 V N 5.602 125.504 119.914 -0.021 0.000 2.407 375 V HA 0.418 4.537 4.120 -0.001 0.000 0.291 375 V C -2.195 173.891 176.094 -0.014 0.000 1.018 375 V CA -1.788 60.502 62.300 -0.017 0.000 0.842 375 V CB 1.587 33.404 31.823 -0.011 0.000 0.996 375 V HN 0.754 nan 8.190 nan 0.000 0.426 376 P HA 0.139 nan 4.420 nan 0.000 0.267 376 P C 0.397 177.684 177.300 -0.021 0.000 1.209 376 P CA 0.409 63.501 63.100 -0.013 0.000 0.763 376 P CB 1.178 32.872 31.700 -0.009 0.000 0.816 377 V N 4.171 124.072 119.914 -0.023 0.000 2.784 377 V HA 0.176 4.296 4.120 -0.001 0.000 0.231 377 V C 0.973 177.049 176.094 -0.030 0.000 1.128 377 V CA 1.038 63.323 62.300 -0.025 0.000 1.178 377 V CB -0.538 31.273 31.823 -0.020 0.000 0.943 377 V HN 0.382 nan 8.190 nan 0.000 0.500 378 L N -1.350 119.853 121.223 -0.034 0.000 2.309 378 L HA 0.714 5.053 4.340 -0.001 0.000 0.240 378 L C -1.479 175.356 176.870 -0.059 0.000 1.136 378 L CA -0.808 54.008 54.840 -0.040 0.000 0.985 378 L CB 1.635 43.675 42.059 -0.031 0.000 1.572 378 L HN 0.084 nan 8.230 nan 0.000 0.426 379 K N 0.255 120.619 120.400 -0.060 0.000 2.468 379 K HA 0.727 5.046 4.320 -0.001 0.000 0.252 379 K C -1.558 175.006 176.600 -0.059 0.000 0.932 379 K CA -0.660 55.579 56.287 -0.080 0.000 0.794 379 K CB 3.059 35.500 32.500 -0.097 0.000 1.241 379 K HN 0.380 nan 8.250 nan 0.000 0.428 380 V N 1.752 121.625 119.914 -0.067 0.000 2.407 380 V HA 0.429 4.548 4.120 -0.001 0.000 0.291 380 V C 0.825 176.885 176.094 -0.058 0.000 1.018 380 V CA -0.137 62.130 62.300 -0.054 0.000 0.842 380 V CB 1.067 32.858 31.823 -0.054 0.000 0.996 380 V HN 1.071 nan 8.190 nan 0.000 0.426 381 G N 3.754 112.533 108.800 -0.035 0.000 2.179 381 G HA2 0.005 3.965 3.960 -0.001 0.000 0.257 381 G HA3 0.005 3.965 3.960 -0.001 0.000 0.257 381 G C 1.189 176.079 174.900 -0.016 0.000 1.010 381 G CA 0.787 45.875 45.100 -0.020 0.000 0.736 381 G HN 2.238 nan 8.290 nan 0.000 0.513 382 G N -2.204 106.580 108.800 -0.027 0.000 2.225 382 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.254 382 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.254 382 G C 0.353 175.214 174.900 -0.065 0.000 0.988 382 G CA 0.471 45.561 45.100 -0.017 0.000 0.625 382 G HN 1.255 nan 8.290 nan 0.000 0.527 383 L N 1.743 122.902 121.223 -0.106 0.000 2.319 383 L HA 0.423 4.763 4.340 -0.001 0.000 0.280 383 L C -1.842 174.918 176.870 -0.183 0.000 1.099 383 L CA -1.869 52.869 54.840 -0.170 0.000 0.828 383 L CB 0.354 42.263 42.059 -0.250 0.000 1.150 383 L HN -0.075 nan 8.230 nan 0.000 0.442 384 P HA 0.217 nan 4.420 nan 0.000 0.269 384 P C -0.559 176.701 177.300 -0.068 0.000 1.215 384 P CA 0.019 62.999 63.100 -0.199 0.000 0.780 384 P CB 0.828 32.362 31.700 -0.277 0.000 0.898 385 I N 1.329 121.873 120.570 -0.044 0.000 2.569 385 I HA 0.526 4.696 4.170 -0.001 0.000 0.290 385 I C 0.508 176.626 176.117 0.002 0.000 1.088 385 I CA -0.177 61.123 61.300 -0.000 0.000 1.047 385 I CB 1.692 39.685 38.000 -0.011 0.000 1.237 385 I HN 0.443 nan 8.210 nan 0.000 0.421 386 G N 4.490 113.303 108.800 0.021 0.000 2.714 386 G HA2 0.796 4.755 3.960 -0.001 0.000 0.292 386 G HA3 0.796 4.755 3.960 -0.001 0.000 0.292 386 G C -1.053 173.854 174.900 0.012 0.000 1.308 386 G CA -0.551 44.555 45.100 0.009 0.000 0.964 386 G HN 0.486 nan 8.290 nan 0.000 0.484 387 V N -2.402 117.507 119.914 -0.007 0.000 2.914 387 V HA 0.782 4.902 4.120 -0.001 0.000 0.314 387 V C -0.578 175.493 176.094 -0.037 0.000 1.084 387 V CA -1.084 61.200 62.300 -0.027 0.000 0.963 387 V CB 1.625 33.419 31.823 -0.048 0.000 1.025 387 V HN 0.837 nan 8.190 nan 0.000 0.432 388 Q N 1.681 121.444 119.800 -0.061 0.000 2.325 388 Q HA 0.667 5.006 4.340 -0.001 0.000 0.262 388 Q C -1.520 174.405 176.000 -0.125 0.000 0.968 388 Q CA -0.592 55.161 55.803 -0.083 0.000 0.877 388 Q CB 1.974 30.664 28.738 -0.080 0.000 1.253 388 Q HN 0.812 nan 8.270 nan 0.000 0.448 389 V N 6.498 126.354 119.914 -0.097 0.000 2.383 389 V HA 0.426 4.546 4.120 -0.001 0.000 0.275 389 V C -0.128 175.904 176.094 -0.103 0.000 1.036 389 V CA -0.377 61.872 62.300 -0.085 0.000 0.889 389 V CB 1.032 32.832 31.823 -0.038 0.000 0.985 389 V HN 0.725 nan 8.190 nan 0.000 0.459 390 I N 4.168 124.670 120.570 -0.114 0.000 2.465 390 I HA 0.789 4.958 4.170 -0.001 0.000 0.291 390 I C 0.269 176.452 176.117 0.109 0.000 1.014 390 I CA -0.418 60.833 61.300 -0.082 0.000 1.093 390 I CB 1.946 39.751 38.000 -0.325 0.000 1.267 390 I HN 0.679 nan 8.210 nan 0.000 0.431 391 A N 6.295 129.143 122.820 0.046 0.000 2.347 391 A HA 0.758 5.077 4.320 -0.001 0.000 0.301 391 A C -0.164 177.077 177.584 -0.572 0.000 1.163 391 A CA -0.805 51.184 52.037 -0.080 0.000 0.860 391 A CB 1.008 19.998 19.000 -0.017 0.000 1.367 391 A HN 0.697 nan 8.150 nan 0.000 0.461 392 R N -0.703 119.193 120.500 -1.005 0.000 2.694 392 R HA 0.171 4.511 4.340 -0.001 0.000 0.268 392 R C -0.600 175.520 176.300 -0.300 0.000 1.061 392 R CA -0.182 55.301 56.100 -1.028 0.000 1.133 392 R CB 0.218 30.099 30.300 -0.698 0.000 1.020 392 R HN 0.578 nan 8.270 nan 0.000 0.475 393 F N 1.155 120.976 119.950 -0.215 0.000 2.602 393 F HA 0.066 4.594 4.527 0.001 0.000 0.385 393 F C 1.329 177.098 175.800 -0.052 0.000 1.063 393 F CA 1.804 59.775 58.000 -0.050 0.000 1.233 393 F CB 0.286 39.300 39.000 0.023 0.000 1.067 393 F HN 0.847 nan 8.300 nan 0.000 0.564 394 G N 3.891 112.293 108.800 -0.663 0.000 2.159 394 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.256 394 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.256 394 G C 0.332 175.085 174.900 -0.244 0.000 0.977 394 G CA 0.303 45.127 45.100 -0.459 0.000 0.652 394 G HN 0.741 nan 8.290 nan 0.000 0.531 395 N N 0.475 119.058 118.700 -0.195 0.000 2.535 395 N HA 0.389 5.129 4.740 -0.001 0.000 0.294 395 N C 1.038 176.519 175.510 -0.049 0.000 1.408 395 N CA 0.224 53.202 53.050 -0.121 0.000 0.927 395 N CB 0.306 38.719 38.487 -0.123 0.000 1.276 395 N HN 0.274 nan 8.380 nan 0.000 0.505 396 D N -0.129 120.242 120.400 -0.049 0.000 2.182 396 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 396 D C 1.825 178.216 176.300 0.152 0.000 0.986 396 D CA 1.162 55.208 54.000 0.078 0.000 0.847 396 D CB 0.076 41.002 40.800 0.211 0.000 0.942 396 D HN 0.399 nan 8.370 nan 0.000 0.467 397 A N 0.148 123.002 122.820 0.057 0.000 1.902 397 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 397 A C 2.033 179.696 177.584 0.131 0.000 1.181 397 A CA 1.767 53.859 52.037 0.092 0.000 0.623 397 A CB -0.802 18.153 19.000 -0.074 0.000 0.818 397 A HN 0.331 nan 8.150 nan 0.000 0.443 398 H N -0.151 118.917 119.070 -0.003 0.000 2.395 398 H HA 0.162 4.718 4.556 -0.001 0.000 0.299 398 H C 2.130 177.476 175.328 0.030 0.000 1.070 398 H CA 1.420 57.469 56.048 0.001 0.000 1.356 398 H CB -0.230 29.510 29.762 -0.036 0.000 1.401 398 H HN 0.378 nan 8.280 nan 0.000 0.524 399 A N 0.353 123.181 122.820 0.012 0.000 1.933 399 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 399 A C 2.428 180.009 177.584 -0.006 0.000 1.175 399 A CA 1.502 53.521 52.037 -0.029 0.000 0.628 399 A CB -0.756 18.250 19.000 0.010 0.000 0.814 399 A HN 0.468 nan 8.150 nan 0.000 0.444 400 L N -1.098 120.160 121.223 0.058 0.000 2.109 400 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 400 L C 3.073 180.042 176.870 0.165 0.000 1.086 400 L CA 0.834 55.736 54.840 0.103 0.000 0.760 400 L CB -0.504 41.643 42.059 0.146 0.000 0.910 400 L HN 0.414 nan 8.230 nan 0.000 0.437 401 A N -0.251 122.643 122.820 0.124 0.000 1.902 401 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 401 A C 2.362 180.000 177.584 0.091 0.000 1.181 401 A CA 2.381 54.495 52.037 0.129 0.000 0.623 401 A CB -0.899 18.128 19.000 0.044 0.000 0.818 401 A HN 0.362 nan 8.150 nan 0.000 0.443 402 T N 0.119 114.628 114.554 -0.074 0.000 2.821 402 T HA 0.074 4.423 4.350 -0.001 0.000 0.267 402 T C 2.204 177.006 174.700 0.171 0.000 1.046 402 T CA 1.297 63.382 62.100 -0.025 0.000 1.139 402 T CB -0.372 68.369 68.868 -0.212 0.000 0.871 402 T HN 0.581 nan 8.240 nan 0.000 0.454 403 A N 1.211 124.101 122.820 0.117 0.000 1.877 403 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 403 A C 2.101 179.808 177.584 0.204 0.000 1.186 403 A CA 1.304 53.412 52.037 0.119 0.000 0.620 403 A CB -1.017 18.018 19.000 0.058 0.000 0.822 403 A HN 0.638 nan 8.150 nan 0.000 0.443 404 W N 0.199 121.520 121.300 0.034 0.000 2.338 404 W HA -0.216 4.443 4.660 -0.001 0.000 0.304 404 W C 1.943 178.485 176.519 0.039 0.000 1.212 404 W CA 1.406 58.769 57.345 0.029 0.000 1.264 404 W CB -1.097 28.386 29.460 0.038 0.000 1.142 404 W HN 0.440 nan 8.180 nan 0.000 0.512 405 F N 0.779 120.841 119.950 0.185 0.000 2.069 405 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 405 F C 2.375 178.213 175.800 0.063 0.000 1.113 405 F CA 2.308 60.337 58.000 0.047 0.000 1.214 405 F CB -1.036 37.953 39.000 -0.018 0.000 0.978 405 F HN -0.183 nan 8.300 nan 0.000 0.474 406 L N 0.288 121.506 121.223 -0.009 0.000 2.131 406 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 406 L C 2.283 179.068 176.870 -0.141 0.000 1.092 406 L CA 1.813 56.567 54.840 -0.144 0.000 0.759 406 L CB -0.524 41.573 42.059 0.063 0.000 0.903 406 L HN 0.334 nan 8.230 nan 0.000 0.435 407 E N -0.328 119.859 120.200 -0.021 0.000 2.051 407 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 407 E C 1.702 178.285 176.600 -0.028 0.000 0.991 407 E CA 1.365 57.763 56.400 -0.004 0.000 0.799 407 E CB -0.045 29.681 29.700 0.044 0.000 0.748 407 E HN 0.530 nan 8.360 nan 0.000 0.449 408 D N 0.789 121.179 120.400 -0.017 0.000 2.084 408 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 408 D C 1.989 178.192 176.300 -0.162 0.000 0.990 408 D CA 1.384 55.352 54.000 -0.054 0.000 0.826 408 D CB -0.366 40.402 40.800 -0.052 0.000 0.971 408 D HN 0.140 nan 8.370 nan 0.000 0.453 409 A N 0.787 123.400 122.820 -0.344 0.000 1.948 409 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 409 A C 2.433 179.909 177.584 -0.181 0.000 1.177 409 A CA 1.101 52.934 52.037 -0.340 0.000 0.636 409 A CB -0.788 17.862 19.000 -0.584 0.000 0.815 409 A HN 0.219 nan 8.150 nan 0.000 0.449 410 L N -1.139 119.997 121.223 -0.146 0.000 2.072 410 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 410 L C 2.941 179.775 176.870 -0.060 0.000 1.079 410 L CA 0.931 55.721 54.840 -0.085 0.000 0.752 410 L CB -0.465 41.554 42.059 -0.066 0.000 0.906 410 L HN 0.409 nan 8.230 nan 0.000 0.436 411 A N -1.098 121.690 122.820 -0.053 0.000 2.216 411 A HA -0.126 4.193 4.320 -0.001 0.000 0.214 411 A C 0.646 178.209 177.584 -0.035 0.000 1.160 411 A CA 0.493 52.511 52.037 -0.032 0.000 0.725 411 A CB -0.139 18.852 19.000 -0.016 0.000 0.784 411 A HN 0.356 nan 8.150 nan 0.000 0.472 412 K N -1.936 118.432 120.400 -0.053 0.000 3.510 412 K HA -0.132 4.188 4.320 -0.001 0.000 0.275 412 K C 0.021 176.596 176.600 -0.041 0.000 1.094 412 K CA 1.111 57.369 56.287 -0.048 0.000 0.822 412 K CB -2.495 29.986 32.500 -0.032 0.000 1.351 412 K HN 1.468 nan 8.250 nan 0.000 0.458 413 S N 0.000 115.668 115.700 -0.053 0.000 2.498 413 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 413 S CA 0.000 nan 58.200 nan 0.000 1.107 413 S CB 0.000 nan 63.200 nan 0.000 0.593 413 S HN 0.000 nan 8.310 nan 0.000 0.517