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 1ock_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLADLQRR IETGELSPNA AIAQSHAAIE AREKEVHAFV RHDKSARAQA DATA SEQUENCE SGPLRGIAVG IKDIIDTANM PTEMGSEIYR GWQPRSDAPV VMMLKRAGAT DATA SEQUENCE IIGKTTTTAF ASRDPTATLN PHNTGHSPGG 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 AK 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 1.143 121.707 120.570 -0.011 0.000 2.365 2 I HA 0.291 4.482 4.170 0.035 0.000 0.291 2 I C 0.324 176.430 176.117 -0.019 0.000 1.004 2 I CA -0.322 60.969 61.300 -0.014 0.000 1.311 2 I CB 1.649 39.640 38.000 -0.016 0.000 1.401 2 I HN 0.565 nan 8.210 nan 0.000 0.491 3 S N 6.240 121.926 115.700 -0.023 0.000 2.430 3 S HA 0.240 4.731 4.470 0.035 0.000 0.289 3 S C 0.884 175.465 174.600 -0.032 0.000 1.143 3 S CA -0.675 57.504 58.200 -0.036 0.000 1.067 3 S CB 0.726 63.903 63.200 -0.039 0.000 0.964 3 S HN 0.671 nan 8.310 nan 0.000 0.485 4 L N 5.945 127.144 121.223 -0.039 0.000 2.012 4 L HA -0.021 4.340 4.340 0.035 0.000 0.210 4 L C 2.485 179.338 176.870 -0.029 0.000 1.073 4 L CA 2.131 56.952 54.840 -0.032 0.000 0.748 4 L CB -0.773 41.263 42.059 -0.038 0.000 0.891 4 L HN 0.838 nan 8.230 nan 0.000 0.431 5 A N -0.503 122.292 122.820 -0.042 0.000 1.940 5 A HA -0.307 4.034 4.320 0.035 0.000 0.219 5 A C 1.918 179.498 177.584 -0.008 0.000 1.176 5 A CA 2.047 54.068 52.037 -0.027 0.000 0.631 5 A CB -0.833 18.137 19.000 -0.049 0.000 0.814 5 A HN 0.637 nan 8.150 nan 0.000 0.446 6 D N -0.048 120.344 120.400 -0.013 0.000 2.084 6 D HA -0.121 4.540 4.640 0.035 0.000 0.194 6 D C 1.870 178.171 176.300 0.001 0.000 0.990 6 D CA 1.334 55.333 54.000 -0.001 0.000 0.826 6 D CB -0.264 40.533 40.800 -0.006 0.000 0.971 6 D HN 0.407 nan 8.370 nan 0.000 0.453 7 L N 0.047 121.267 121.223 -0.004 0.000 2.042 7 L HA -0.205 4.156 4.340 0.035 0.000 0.210 7 L C 2.756 179.627 176.870 0.002 0.000 1.076 7 L CA 1.200 56.039 54.840 -0.002 0.000 0.749 7 L CB -0.577 41.478 42.059 -0.007 0.000 0.893 7 L HN 0.202 nan 8.230 nan 0.000 0.432 8 Q N -0.168 119.634 119.800 0.002 0.000 1.975 8 Q HA -0.250 4.111 4.340 0.035 0.000 0.205 8 Q C 2.424 178.432 176.000 0.013 0.000 0.990 8 Q CA 1.770 57.578 55.803 0.008 0.000 0.845 8 Q CB -0.171 28.573 28.738 0.009 0.000 0.913 8 Q HN 0.434 nan 8.270 nan 0.000 0.420 9 R N 0.198 120.709 120.500 0.018 0.000 2.096 9 R HA -0.160 4.201 4.340 0.035 0.000 0.240 9 R C 2.370 178.681 176.300 0.018 0.000 1.139 9 R CA 1.564 57.678 56.100 0.022 0.000 0.952 9 R CB -0.228 30.089 30.300 0.029 0.000 0.854 9 R HN 0.219 nan 8.270 nan 0.000 0.436 10 R N 0.144 120.652 120.500 0.014 0.000 2.075 10 R HA -0.066 4.295 4.340 0.035 0.000 0.232 10 R C 2.347 178.654 176.300 0.011 0.000 1.126 10 R CA 1.238 57.346 56.100 0.012 0.000 0.963 10 R CB -0.288 30.017 30.300 0.010 0.000 0.858 10 R HN 0.266 nan 8.270 nan 0.000 0.435 11 I N 0.510 121.086 120.570 0.010 0.000 2.252 11 I HA -0.222 3.969 4.170 0.035 0.000 0.245 11 I C 2.401 178.524 176.117 0.011 0.000 1.102 11 I CA 1.110 62.416 61.300 0.009 0.000 1.385 11 I CB -0.148 37.857 38.000 0.008 0.000 1.064 11 I HN 0.114 nan 8.210 nan 0.000 0.414 12 E N 0.910 121.118 120.200 0.013 0.000 2.153 12 E HA -0.203 4.168 4.350 0.035 0.000 0.194 12 E C 1.975 178.583 176.600 0.013 0.000 0.988 12 E CA 1.919 58.327 56.400 0.014 0.000 0.811 12 E CB -0.149 29.561 29.700 0.017 0.000 0.746 12 E HN 0.528 nan 8.360 nan 0.000 0.466 13 T N -4.121 110.442 114.554 0.013 0.000 3.081 13 T HA 0.266 4.637 4.350 0.035 0.000 0.255 13 T C 1.539 176.245 174.700 0.011 0.000 1.113 13 T CA 0.467 62.575 62.100 0.013 0.000 1.082 13 T CB 0.210 69.086 68.868 0.014 0.000 0.939 13 T HN 0.309 nan 8.240 nan 0.000 0.506 14 G N 1.274 110.080 108.800 0.010 0.000 2.157 14 G HA2 -0.282 3.700 3.960 0.035 0.000 0.248 14 G HA3 -0.282 3.700 3.960 0.035 0.000 0.248 14 G C 0.504 175.409 174.900 0.009 0.000 0.979 14 G CA 0.419 45.525 45.100 0.009 0.000 0.650 14 G HN 0.557 nan 8.290 nan 0.000 0.529 15 E N -1.193 119.012 120.200 0.009 0.000 2.208 15 E HA 0.203 4.574 4.350 0.035 0.000 0.193 15 E C 0.847 177.452 176.600 0.008 0.000 0.988 15 E CA 0.799 57.204 56.400 0.009 0.000 0.828 15 E CB 0.059 29.765 29.700 0.010 0.000 0.763 15 E HN 0.536 nan 8.360 nan 0.000 0.478 16 L N 0.042 121.270 121.223 0.008 0.000 2.422 16 L HA 0.285 4.646 4.340 0.035 0.000 0.264 16 L C -0.896 175.979 176.870 0.008 0.000 0.984 16 L CA -0.666 54.178 54.840 0.007 0.000 0.819 16 L CB 2.098 44.161 42.059 0.007 0.000 1.330 16 L HN -0.102 nan 8.230 nan 0.000 0.410 17 S N 3.375 119.080 115.700 0.008 0.000 2.554 17 S HA 0.576 5.067 4.470 0.035 0.000 0.278 17 S C -2.142 172.464 174.600 0.010 0.000 1.242 17 S CA -1.018 57.187 58.200 0.009 0.000 1.051 17 S CB 1.337 64.542 63.200 0.009 0.000 0.986 17 S HN 0.622 nan 8.310 nan 0.000 0.502 18 P HA -0.094 nan 4.420 nan 0.000 0.215 18 P C 1.124 178.434 177.300 0.016 0.000 1.153 18 P CA 1.064 64.171 63.100 0.011 0.000 0.853 18 P CB 0.010 31.717 31.700 0.011 0.000 0.788 19 N N -0.670 118.041 118.700 0.019 0.000 2.166 19 N HA -0.122 4.639 4.740 0.035 0.000 0.186 19 N C 1.670 177.199 175.510 0.031 0.000 1.019 19 N CA 1.546 54.613 53.050 0.028 0.000 0.856 19 N CB -0.821 37.679 38.487 0.023 0.000 0.993 19 N HN 0.076 nan 8.380 nan 0.000 0.426 20 A N 1.019 123.852 122.820 0.022 0.000 1.873 20 A HA 0.076 4.417 4.320 0.035 0.000 0.215 20 A C 2.394 179.989 177.584 0.019 0.000 1.186 20 A CA 1.779 53.828 52.037 0.020 0.000 0.616 20 A CB -0.834 18.174 19.000 0.013 0.000 0.823 20 A HN 0.294 nan 8.150 nan 0.000 0.442 21 A N 0.016 122.843 122.820 0.012 0.000 1.908 21 A HA -0.105 4.236 4.320 0.035 0.000 0.218 21 A C 2.015 179.595 177.584 -0.005 0.000 1.181 21 A CA 1.749 53.787 52.037 0.002 0.000 0.627 21 A CB -0.508 18.491 19.000 -0.002 0.000 0.818 21 A HN 0.407 nan 8.150 nan 0.000 0.445 22 I N -0.146 120.426 120.570 0.004 0.000 2.252 22 I HA -0.199 3.992 4.170 0.035 0.000 0.245 22 I C 2.929 179.072 176.117 0.043 0.000 1.102 22 I CA 1.341 62.634 61.300 -0.012 0.000 1.385 22 I CB -1.596 36.420 38.000 0.028 0.000 1.064 22 I HN 0.367 nan 8.210 nan 0.000 0.414 23 A N 0.221 123.103 122.820 0.103 0.000 1.940 23 A HA -0.244 4.097 4.320 0.035 0.000 0.219 23 A C 2.243 179.883 177.584 0.094 0.000 1.176 23 A CA 1.469 53.592 52.037 0.144 0.000 0.631 23 A CB -0.604 18.443 19.000 0.078 0.000 0.814 23 A HN 0.503 nan 8.150 nan 0.000 0.446 24 Q N -0.486 119.337 119.800 0.038 0.000 2.119 24 Q HA -0.100 4.261 4.340 0.035 0.000 0.201 24 Q C 2.418 178.413 176.000 -0.008 0.000 0.972 24 Q CA 1.662 57.474 55.803 0.014 0.000 0.847 24 Q CB -0.147 28.592 28.738 0.000 0.000 0.903 24 Q HN 0.654 nan 8.270 nan 0.000 0.433 25 S N -0.312 115.358 115.700 -0.050 0.000 2.368 25 S HA -0.125 4.366 4.470 0.035 0.000 0.224 25 S C 1.645 176.170 174.600 -0.125 0.000 1.029 25 S CA 0.716 58.848 58.200 -0.114 0.000 0.988 25 S CB -0.238 62.853 63.200 -0.182 0.000 0.838 25 S HN 0.431 nan 8.310 nan 0.000 0.462 26 H N 1.361 120.421 119.070 -0.016 0.000 2.387 26 H HA 0.009 4.586 4.556 0.036 0.000 0.299 26 H C 2.395 177.731 175.328 0.013 0.000 1.099 26 H CA 1.380 57.453 56.048 0.041 0.000 1.315 26 H CB -0.517 29.291 29.762 0.077 0.000 1.380 26 H HN 0.432 nan 8.280 nan 0.000 0.513 27 A N 0.885 123.772 122.820 0.112 0.000 1.897 27 A HA 0.018 4.360 4.320 0.035 0.000 0.215 27 A C 2.698 180.285 177.584 0.005 0.000 1.181 27 A CA 1.413 53.480 52.037 0.050 0.000 0.620 27 A CB -0.702 18.318 19.000 0.034 0.000 0.821 27 A HN 0.409 nan 8.150 nan 0.000 0.443 28 A N 0.010 122.818 122.820 -0.019 0.000 1.933 28 A HA -0.065 4.277 4.320 0.035 0.000 0.218 28 A C 2.103 179.648 177.584 -0.065 0.000 1.175 28 A CA 1.469 53.483 52.037 -0.039 0.000 0.628 28 A CB -0.593 18.382 19.000 -0.041 0.000 0.814 28 A HN 0.501 nan 8.150 nan 0.000 0.444 29 I N -0.394 120.102 120.570 -0.123 0.000 2.142 29 I HA -0.224 3.967 4.170 0.035 0.000 0.240 29 I C 2.448 178.488 176.117 -0.129 0.000 1.078 29 I CA 1.437 62.601 61.300 -0.226 0.000 1.343 29 I CB -0.445 37.173 38.000 -0.636 0.000 1.046 29 I HN 0.344 nan 8.210 nan 0.000 0.405 30 E N 0.969 121.140 120.200 -0.048 0.000 2.204 30 E HA -0.192 4.179 4.350 0.035 0.000 0.195 30 E C 2.274 178.860 176.600 -0.023 0.000 0.990 30 E CA 1.296 57.694 56.400 -0.003 0.000 0.821 30 E CB -0.157 29.566 29.700 0.039 0.000 0.750 30 E HN 0.515 nan 8.360 nan 0.000 0.477 31 A N 1.181 123.985 122.820 -0.027 0.000 1.972 31 A HA -0.126 4.215 4.320 0.035 0.000 0.219 31 A C 1.887 179.448 177.584 -0.039 0.000 1.169 31 A CA 1.158 53.178 52.037 -0.028 0.000 0.635 31 A CB -0.050 18.936 19.000 -0.024 0.000 0.810 31 A HN 0.085 nan 8.150 nan 0.000 0.446 32 R N -1.824 118.645 120.500 -0.050 0.000 2.549 32 R HA 0.154 4.515 4.340 0.035 0.000 0.361 32 R C 0.895 177.142 176.300 -0.088 0.000 0.969 32 R CA -0.230 55.834 56.100 -0.061 0.000 1.158 32 R CB 0.267 30.536 30.300 -0.051 0.000 1.456 32 R HN 0.255 nan 8.270 nan 0.000 0.540 33 E N 1.982 122.128 120.200 -0.090 0.000 2.072 33 E HA -0.116 4.255 4.350 0.035 0.000 0.191 33 E C 1.080 177.507 176.600 -0.289 0.000 0.985 33 E CA 1.257 57.588 56.400 -0.115 0.000 0.801 33 E CB 0.242 29.905 29.700 -0.061 0.000 0.750 33 E HN 0.209 nan 8.360 nan 0.000 0.452 34 K N 0.471 120.731 120.400 -0.233 0.000 2.515 34 K HA -0.118 4.223 4.320 0.035 0.000 0.196 34 K C 1.879 178.251 176.600 -0.381 0.000 1.038 34 K CA 0.643 56.754 56.287 -0.294 0.000 0.967 34 K CB 0.164 32.603 32.500 -0.101 0.000 0.780 34 K HN 0.183 nan 8.250 nan 0.000 0.483 35 E N 0.162 120.177 120.200 -0.308 0.000 2.256 35 E HA -0.038 4.333 4.350 0.035 0.000 0.198 35 E C 1.504 178.048 176.600 -0.094 0.000 0.908 35 E CA 0.288 56.604 56.400 -0.141 0.000 0.915 35 E CB 0.594 30.256 29.700 -0.063 0.000 0.890 35 E HN -0.002 nan 8.360 nan 0.000 0.484 36 V N 0.239 120.065 119.914 -0.146 0.000 2.949 36 V HA 0.009 4.150 4.120 0.035 0.000 0.245 36 V C -0.080 176.084 176.094 0.116 0.000 1.086 36 V CA 1.010 63.316 62.300 0.010 0.000 1.097 36 V CB -0.586 31.231 31.823 -0.010 0.000 0.762 36 V HN 0.414 nan 8.190 nan 0.000 0.470 37 H N -0.428 118.665 119.070 0.040 0.000 2.756 37 H HA -0.179 4.398 4.556 0.035 0.000 0.315 37 H C 1.265 176.613 175.328 0.034 0.000 1.210 37 H CA 0.567 56.645 56.048 0.049 0.000 1.150 37 H CB -1.587 28.192 29.762 0.028 0.000 1.463 37 H HN 0.467 nan 8.280 nan 0.000 0.427 38 A N -0.719 122.166 122.820 0.107 0.000 2.123 38 A HA 0.246 4.588 4.320 0.035 0.000 0.214 38 A C 0.412 177.892 177.584 -0.173 0.000 1.152 38 A CA 0.413 52.424 52.037 -0.044 0.000 0.728 38 A CB 0.345 19.275 19.000 -0.116 0.000 0.814 38 A HN 0.233 nan 8.150 nan 0.000 0.464 39 F N -1.555 118.388 119.950 -0.012 0.000 2.443 39 F HA 0.397 4.946 4.527 0.035 0.000 0.335 39 F C 1.197 177.015 175.800 0.030 0.000 1.104 39 F CA -0.467 57.532 58.000 -0.002 0.000 1.013 39 F CB 1.888 40.882 39.000 -0.010 0.000 1.136 39 F HN -0.161 nan 8.300 nan 0.000 0.470 40 V N 2.346 122.364 119.914 0.173 0.000 2.488 40 V HA -0.040 4.101 4.120 0.035 0.000 0.246 40 V C 0.437 176.631 176.094 0.167 0.000 1.046 40 V CA 1.239 63.615 62.300 0.128 0.000 1.053 40 V CB -0.579 31.290 31.823 0.077 0.000 0.679 40 V HN 0.747 nan 8.190 nan 0.000 0.458 41 R N -0.246 120.394 120.500 0.234 0.000 2.536 41 R HA 0.399 4.760 4.340 0.035 0.000 0.269 41 R C -1.059 175.402 176.300 0.268 0.000 1.113 41 R CA -0.611 55.611 56.100 0.202 0.000 0.948 41 R CB 0.772 31.152 30.300 0.133 0.000 1.237 41 R HN 0.388 nan 8.270 nan 0.000 0.441 42 H N 2.262 121.347 119.070 0.025 0.000 2.541 42 H HA 0.147 4.725 4.556 0.036 0.000 0.316 42 H C -1.070 174.234 175.328 -0.041 0.000 1.043 42 H CA -0.690 55.285 56.048 -0.121 0.000 1.232 42 H CB 1.650 31.248 29.762 -0.274 0.000 1.406 42 H HN 0.664 nan 8.280 nan 0.000 0.469 43 D N 5.336 125.823 120.400 0.146 0.000 2.453 43 D HA 0.016 4.677 4.640 0.035 0.000 0.223 43 D C 0.738 176.989 176.300 -0.082 0.000 1.183 43 D CA -0.239 53.769 54.000 0.013 0.000 0.933 43 D CB 0.692 41.540 40.800 0.080 0.000 1.038 43 D HN 0.552 nan 8.370 nan 0.000 0.513 44 K N 1.165 121.321 120.400 -0.406 0.000 2.280 44 K HA -0.100 4.241 4.320 0.035 0.000 0.202 44 K C 1.579 177.933 176.600 -0.410 0.000 1.047 44 K CA 0.846 56.798 56.287 -0.559 0.000 0.942 44 K CB 0.012 32.204 32.500 -0.514 0.000 0.739 44 K HN 0.436 nan 8.250 nan 0.000 0.457 45 S N 0.174 115.758 115.700 -0.193 0.000 2.558 45 S HA 0.142 4.633 4.470 0.035 0.000 0.217 45 S C 0.903 175.488 174.600 -0.026 0.000 0.975 45 S CA -0.144 57.983 58.200 -0.123 0.000 0.912 45 S CB -0.003 63.150 63.200 -0.079 0.000 0.776 45 S HN 0.193 nan 8.310 nan 0.000 0.526 46 A N 2.178 125.046 122.820 0.080 0.000 2.546 46 A HA 0.441 4.782 4.320 0.035 0.000 0.243 46 A C 0.493 178.205 177.584 0.213 0.000 1.063 46 A CA -0.129 52.002 52.037 0.157 0.000 0.757 46 A CB 0.064 19.184 19.000 0.199 0.000 0.991 46 A HN 0.643 nan 8.150 nan 0.000 0.503 47 R N 1.345 121.912 120.500 0.113 0.000 2.888 47 R HA 0.663 5.024 4.340 0.035 0.000 0.266 47 R C -0.068 176.269 176.300 0.062 0.000 1.020 47 R CA -0.541 55.616 56.100 0.094 0.000 0.963 47 R CB 1.892 32.221 30.300 0.048 0.000 1.197 47 R HN 0.830 nan 8.270 nan 0.000 0.481 48 A N 1.387 124.237 122.820 0.049 0.000 2.445 48 A HA 0.117 4.458 4.320 0.035 0.000 0.242 48 A C -0.084 177.514 177.584 0.023 0.000 1.075 48 A CA -0.063 51.992 52.037 0.030 0.000 0.777 48 A CB 0.330 19.345 19.000 0.024 0.000 1.013 48 A HN 0.584 nan 8.150 nan 0.000 0.493 49 Q N 0.004 119.815 119.800 0.017 0.000 2.256 49 Q HA 0.445 4.806 4.340 0.035 0.000 0.232 49 Q C 1.080 177.087 176.000 0.012 0.000 0.965 49 Q CA 0.052 55.864 55.803 0.014 0.000 0.908 49 Q CB 1.293 30.039 28.738 0.013 0.000 1.209 49 Q HN 0.842 nan 8.270 nan 0.000 0.489 50 A N 0.613 123.440 122.820 0.011 0.000 2.123 50 A HA 0.034 4.375 4.320 0.035 0.000 0.214 50 A C 0.545 178.134 177.584 0.009 0.000 1.152 50 A CA 0.983 53.025 52.037 0.009 0.000 0.728 50 A CB 0.161 19.166 19.000 0.008 0.000 0.814 50 A HN 0.629 nan 8.150 nan 0.000 0.464 51 S N -3.230 112.475 115.700 0.009 0.000 2.625 51 S HA 0.698 5.190 4.470 0.035 0.000 0.271 51 S C -0.223 174.383 174.600 0.009 0.000 1.161 51 S CA -0.032 58.173 58.200 0.009 0.000 0.820 51 S CB 1.024 64.229 63.200 0.009 0.000 1.137 51 S HN 2.052 nan 8.310 nan 0.000 0.470 52 G N 1.097 109.902 108.800 0.010 0.000 2.587 52 G HA2 0.106 4.088 3.960 0.035 0.000 0.686 52 G HA3 0.106 4.088 3.960 0.035 0.000 0.686 52 G C -2.271 172.635 174.900 0.010 0.000 1.236 52 G CA -0.241 44.865 45.100 0.010 0.000 0.820 52 G HN 0.675 nan 8.290 nan 0.000 0.645 53 P HA -0.018 nan 4.420 nan 0.000 0.222 53 P C 1.436 178.740 177.300 0.006 0.000 1.147 53 P CA 0.993 64.100 63.100 0.011 0.000 0.790 53 P CB 0.173 31.881 31.700 0.013 0.000 0.780 54 L N -0.344 120.881 121.223 0.004 0.000 2.818 54 L HA 0.205 4.566 4.340 0.035 0.000 0.243 54 L C 1.197 178.069 176.870 0.002 0.000 1.185 54 L CA -0.622 54.218 54.840 0.001 0.000 0.988 54 L CB -0.313 41.745 42.059 -0.002 0.000 1.292 54 L HN -0.037 nan 8.230 nan 0.000 0.519 55 R N 0.229 120.732 120.500 0.005 0.000 2.522 55 R HA 0.303 4.664 4.340 0.035 0.000 0.284 55 R C 0.876 177.179 176.300 0.005 0.000 1.032 55 R CA 0.616 56.720 56.100 0.006 0.000 1.049 55 R CB 0.057 30.362 30.300 0.008 0.000 0.956 55 R HN 0.168 nan 8.270 nan 0.000 0.422 56 G N 2.530 111.332 108.800 0.004 0.000 2.159 56 G HA2 -0.203 3.778 3.960 0.035 0.000 0.256 56 G HA3 -0.203 3.778 3.960 0.035 0.000 0.256 56 G C -0.073 174.822 174.900 -0.008 0.000 0.977 56 G CA 0.041 45.142 45.100 0.001 0.000 0.652 56 G HN 0.556 nan 8.290 nan 0.000 0.531 57 I N 1.406 121.971 120.570 -0.008 0.000 2.328 57 I HA 0.631 4.822 4.170 0.035 0.000 0.287 57 I C 0.774 176.881 176.117 -0.017 0.000 1.012 57 I CA -1.079 60.213 61.300 -0.013 0.000 1.195 57 I CB 0.820 38.814 38.000 -0.009 0.000 1.350 57 I HN 0.315 nan 8.210 nan 0.000 0.464 58 A N 7.211 130.012 122.820 -0.032 0.000 2.366 58 A HA 0.637 4.978 4.320 0.035 0.000 0.272 58 A C -0.209 177.371 177.584 -0.006 0.000 1.135 58 A CA -0.306 51.707 52.037 -0.041 0.000 0.804 58 A CB 0.558 19.498 19.000 -0.100 0.000 1.064 58 A HN 0.469 nan 8.150 nan 0.000 0.499 59 V N 2.220 122.144 119.914 0.017 0.000 2.540 59 V HA 0.660 4.801 4.120 0.035 0.000 0.302 59 V C 0.764 176.901 176.094 0.072 0.000 1.035 59 V CA -0.283 62.039 62.300 0.037 0.000 0.873 59 V CB 1.775 33.615 31.823 0.028 0.000 0.992 59 V HN 1.133 nan 8.190 nan 0.000 0.428 60 G N 4.525 113.364 108.800 0.065 0.000 2.348 60 G HA2 0.666 4.647 3.960 0.035 0.000 0.312 60 G HA3 0.666 4.647 3.960 0.035 0.000 0.312 60 G C -0.794 174.103 174.900 -0.005 0.000 1.126 60 G CA -0.409 44.721 45.100 0.049 0.000 0.865 60 G HN 0.446 nan 8.290 nan 0.000 0.474 61 I N 1.662 122.232 120.570 -0.000 0.000 2.389 61 I HA 0.269 4.460 4.170 0.035 0.000 0.288 61 I C 0.456 176.556 176.117 -0.028 0.000 0.999 61 I CA -1.161 60.142 61.300 0.004 0.000 1.129 61 I CB 1.543 39.564 38.000 0.035 0.000 1.288 61 I HN 0.533 nan 8.210 nan 0.000 0.444 62 K N 3.983 124.366 120.400 -0.028 0.000 2.511 62 K HA -0.134 4.207 4.320 0.035 0.000 0.280 62 K C 0.460 177.053 176.600 -0.012 0.000 1.008 62 K CA 0.289 56.553 56.287 -0.038 0.000 1.050 62 K CB 0.487 32.988 32.500 0.002 0.000 0.889 62 K HN 0.435 nan 8.250 nan 0.000 0.484 63 D N 4.210 124.596 120.400 -0.025 0.000 2.396 63 D HA -0.025 4.636 4.640 0.035 0.000 0.255 63 D C 0.779 177.080 176.300 0.002 0.000 1.224 63 D CA 0.376 54.376 54.000 -0.001 0.000 0.894 63 D CB -0.244 40.554 40.800 -0.003 0.000 0.939 63 D HN 0.585 nan 8.370 nan 0.000 0.506 64 I N -3.494 117.084 120.570 0.012 0.000 4.154 64 I HA 0.308 4.499 4.170 0.035 0.000 0.334 64 I C 0.119 176.267 176.117 0.053 0.000 1.371 64 I CA -0.285 61.027 61.300 0.020 0.000 1.110 64 I CB 0.341 38.362 38.000 0.036 0.000 1.085 64 I HN -0.225 nan 8.210 nan 0.000 0.398 65 I N 2.764 123.366 120.570 0.054 0.000 2.321 65 I HA 0.270 4.461 4.170 0.035 0.000 0.291 65 I C -0.494 175.662 176.117 0.066 0.000 0.998 65 I CA -0.566 60.772 61.300 0.062 0.000 1.227 65 I CB 0.859 38.891 38.000 0.053 0.000 1.368 65 I HN -0.002 nan 8.210 nan 0.000 0.466 66 D N 4.907 125.353 120.400 0.076 0.000 2.493 66 D HA 0.144 4.806 4.640 0.035 0.000 0.240 66 D C 0.126 176.450 176.300 0.040 0.000 1.142 66 D CA 0.631 54.673 54.000 0.071 0.000 0.872 66 D CB 0.815 41.663 40.800 0.080 0.000 1.173 66 D HN 0.568 nan 8.370 nan 0.000 0.467 67 T N -1.904 112.662 114.554 0.020 0.000 2.893 67 T HA 0.642 5.013 4.350 0.035 0.000 0.293 67 T C 0.583 175.267 174.700 -0.026 0.000 1.027 67 T CA -0.921 61.183 62.100 0.007 0.000 0.988 67 T CB 1.964 70.843 68.868 0.020 0.000 1.043 67 T HN 0.163 nan 8.240 nan 0.000 0.461 68 A N 2.135 124.939 122.820 -0.027 0.000 2.081 68 A HA 0.104 4.446 4.320 0.035 0.000 0.214 68 A C 1.903 179.457 177.584 -0.050 0.000 1.158 68 A CA 0.627 52.634 52.037 -0.050 0.000 0.724 68 A CB -0.404 18.574 19.000 -0.035 0.000 0.826 68 A HN 0.885 nan 8.150 nan 0.000 0.463 69 N N -1.081 117.603 118.700 -0.027 0.000 2.236 69 N HA 0.190 4.951 4.740 0.035 0.000 0.196 69 N C -0.029 175.472 175.510 -0.014 0.000 1.114 69 N CA 0.116 53.154 53.050 -0.020 0.000 0.859 69 N CB 0.168 38.652 38.487 -0.005 0.000 0.982 69 N HN 0.402 nan 8.380 nan 0.000 0.493 70 M N 0.121 119.713 119.600 -0.013 0.000 2.484 70 M HA 0.444 4.945 4.480 0.035 0.000 0.289 70 M C -2.847 173.447 176.300 -0.011 0.000 1.206 70 M CA -1.870 53.432 55.300 0.003 0.000 0.892 70 M CB 3.104 35.725 32.600 0.036 0.000 1.712 70 M HN -0.308 nan 8.290 nan 0.000 0.462 71 P HA 0.108 nan 4.420 nan 0.000 0.270 71 P C -0.944 176.386 177.300 0.051 0.000 1.223 71 P CA 0.007 63.112 63.100 0.008 0.000 0.785 71 P CB 0.495 32.223 31.700 0.047 0.000 0.923 72 T N 1.501 116.116 114.554 0.101 0.000 3.009 72 T HA 0.182 4.553 4.350 0.035 0.000 0.346 72 T C 0.337 175.195 174.700 0.263 0.000 1.092 72 T CA -0.322 61.871 62.100 0.155 0.000 1.080 72 T CB 0.258 69.228 68.868 0.171 0.000 1.037 72 T HN 0.341 nan 8.240 nan 0.000 0.487 73 E N 3.044 123.342 120.200 0.164 0.000 2.479 73 E HA 0.075 4.446 4.350 0.035 0.000 0.193 73 E C 0.749 177.355 176.600 0.010 0.000 1.049 73 E CA -0.171 56.331 56.400 0.170 0.000 0.870 73 E CB 0.040 29.817 29.700 0.129 0.000 0.944 73 E HN 0.492 nan 8.360 nan 0.000 0.492 74 M N -0.953 118.591 119.600 -0.092 0.000 2.797 74 M HA -0.247 4.254 4.480 0.035 0.000 0.171 74 M C 1.106 177.199 176.300 -0.345 0.000 0.647 74 M CA 1.367 56.502 55.300 -0.276 0.000 0.598 74 M CB -2.882 29.377 32.600 -0.569 0.000 2.180 74 M HN 0.458 nan 8.290 nan 0.000 0.429 75 G N 0.243 108.929 108.800 -0.191 0.000 2.179 75 G HA2 -0.248 3.733 3.960 0.035 0.000 0.257 75 G HA3 -0.248 3.733 3.960 0.035 0.000 0.257 75 G C 0.086 174.849 174.900 -0.230 0.000 1.010 75 G CA 1.017 46.014 45.100 -0.171 0.000 0.736 75 G HN 1.081 nan 8.290 nan 0.000 0.513 76 S N -1.326 114.217 115.700 -0.261 0.000 2.526 76 S HA 0.582 5.074 4.470 0.035 0.000 0.293 76 S C 1.072 175.671 174.600 -0.001 0.000 1.092 76 S CA 0.122 58.196 58.200 -0.210 0.000 0.980 76 S CB 1.429 64.306 63.200 -0.539 0.000 1.048 76 S HN 0.275 nan 8.310 nan 0.000 0.483 77 E N 2.761 122.979 120.200 0.030 0.000 2.268 77 E HA -0.066 4.305 4.350 0.035 0.000 0.195 77 E C 1.307 177.944 176.600 0.061 0.000 0.995 77 E CA 0.966 57.395 56.400 0.048 0.000 0.836 77 E CB -0.150 29.571 29.700 0.036 0.000 0.763 77 E HN 0.698 nan 8.360 nan 0.000 0.491 78 I N -0.095 120.538 120.570 0.104 0.000 2.361 78 I HA -0.242 3.949 4.170 0.035 0.000 0.251 78 I C 1.040 177.118 176.117 -0.066 0.000 1.133 78 I CA 1.108 62.420 61.300 0.021 0.000 1.413 78 I CB 0.015 38.125 38.000 0.183 0.000 1.073 78 I HN 0.112 nan 8.210 nan 0.000 0.424 79 Y N 0.441 120.769 120.300 0.046 0.000 2.658 79 Y HA 0.269 4.840 4.550 0.036 0.000 0.276 79 Y C 0.965 176.953 175.900 0.146 0.000 1.167 79 Y CA -0.674 57.479 58.100 0.088 0.000 1.230 79 Y CB -0.241 38.264 38.460 0.074 0.000 1.144 79 Y HN -0.014 nan 8.280 nan 0.000 0.529 80 R N 0.678 121.288 120.500 0.184 0.000 2.502 80 R HA 0.164 4.526 4.340 0.035 0.000 0.292 80 R C 1.295 177.698 176.300 0.171 0.000 0.998 80 R CA 1.381 57.569 56.100 0.147 0.000 1.056 80 R CB -0.167 30.185 30.300 0.088 0.000 0.939 80 R HN 0.670 nan 8.270 nan 0.000 0.411 81 G N 4.228 113.126 108.800 0.164 0.000 2.189 81 G HA2 -0.299 3.683 3.960 0.035 0.000 0.267 81 G HA3 -0.299 3.683 3.960 0.035 0.000 0.267 81 G C 0.093 175.108 174.900 0.192 0.000 0.975 81 G CA 0.247 45.431 45.100 0.141 0.000 0.644 81 G HN 0.819 nan 8.290 nan 0.000 0.537 82 W N 1.383 122.737 121.300 0.090 0.000 2.347 82 W HA 0.498 5.179 4.660 0.035 0.000 0.333 82 W C 0.043 176.617 176.519 0.092 0.000 1.383 82 W CA 0.219 57.630 57.345 0.111 0.000 1.283 82 W CB 0.636 30.243 29.460 0.245 0.000 1.253 82 W HN 0.200 nan 8.180 nan 0.000 0.563 83 Q N 8.357 127.689 119.800 -0.781 0.000 2.401 83 Q HA 0.380 4.741 4.340 0.035 0.000 0.260 83 Q C -2.422 172.984 176.000 -0.991 0.000 1.034 83 Q CA -2.165 53.225 55.803 -0.689 0.000 0.737 83 Q CB 1.211 29.736 28.738 -0.356 0.000 1.227 83 Q HN 0.153 nan 8.270 nan 0.000 0.488 84 P HA 0.099 nan 4.420 nan 0.000 0.270 84 P C -0.100 177.031 177.300 -0.282 0.000 1.223 84 P CA -0.169 62.655 63.100 -0.459 0.000 0.785 84 P CB 0.911 32.531 31.700 -0.133 0.000 0.923 85 R N 1.455 121.855 120.500 -0.166 0.000 2.093 85 R HA 0.018 4.379 4.340 0.035 0.000 0.224 85 R C 0.466 176.730 176.300 -0.060 0.000 1.101 85 R CA 1.346 57.384 56.100 -0.103 0.000 0.979 85 R CB -0.347 29.921 30.300 -0.054 0.000 0.877 85 R HN 0.611 nan 8.270 nan 0.000 0.441 86 S N -0.805 114.875 115.700 -0.033 0.000 2.638 86 S HA 0.448 4.939 4.470 0.035 0.000 0.302 86 S C -1.012 173.586 174.600 -0.003 0.000 1.096 86 S CA -1.148 57.044 58.200 -0.013 0.000 0.953 86 S CB 1.824 65.027 63.200 0.004 0.000 1.107 86 S HN 0.056 nan 8.310 nan 0.000 0.503 87 D N 1.325 121.727 120.400 0.003 0.000 2.256 87 D HA 0.507 5.168 4.640 0.035 0.000 0.250 87 D C 0.368 176.681 176.300 0.022 0.000 1.093 87 D CA 0.082 54.089 54.000 0.012 0.000 0.882 87 D CB 1.585 42.392 40.800 0.011 0.000 1.185 87 D HN 0.825 nan 8.370 nan 0.000 0.437 88 A N 3.893 126.731 122.820 0.030 0.000 2.445 88 A HA 0.218 4.559 4.320 0.035 0.000 0.242 88 A C -1.364 176.237 177.584 0.028 0.000 1.075 88 A CA -0.808 51.251 52.037 0.036 0.000 0.777 88 A CB 0.159 19.186 19.000 0.045 0.000 1.013 88 A HN 0.336 nan 8.150 nan 0.000 0.493 89 P HA -0.202 nan 4.420 nan 0.000 0.216 89 P C 1.577 178.888 177.300 0.019 0.000 1.154 89 P CA 2.242 65.354 63.100 0.021 0.000 0.865 89 P CB -0.245 31.467 31.700 0.020 0.000 0.789 90 V N -3.712 116.215 119.914 0.022 0.000 2.626 90 V HA -0.159 3.983 4.120 0.035 0.000 0.252 90 V C 2.061 178.165 176.094 0.017 0.000 1.067 90 V CA 1.692 64.002 62.300 0.017 0.000 1.081 90 V CB -1.696 30.140 31.823 0.021 0.000 0.686 90 V HN -0.048 nan 8.190 nan 0.000 0.468 91 V N -0.232 119.695 119.914 0.022 0.000 2.379 91 V HA -0.154 3.987 4.120 0.035 0.000 0.245 91 V C 2.731 178.835 176.094 0.017 0.000 1.044 91 V CA 2.198 64.511 62.300 0.022 0.000 1.036 91 V CB -0.525 31.314 31.823 0.026 0.000 0.664 91 V HN 0.399 nan 8.190 nan 0.000 0.453 92 M N -1.140 118.469 119.600 0.016 0.000 2.229 92 M HA -0.110 4.392 4.480 0.035 0.000 0.264 92 M C 2.139 178.446 176.300 0.011 0.000 1.063 92 M CA 1.701 57.009 55.300 0.013 0.000 1.114 92 M CB -0.972 31.635 32.600 0.013 0.000 1.387 92 M HN 0.327 nan 8.290 nan 0.000 0.420 93 M N -0.481 119.125 119.600 0.010 0.000 2.159 93 M HA -0.207 4.294 4.480 0.035 0.000 0.263 93 M C 2.084 178.386 176.300 0.003 0.000 1.063 93 M CA 1.419 56.723 55.300 0.006 0.000 1.110 93 M CB -0.419 32.182 32.600 0.002 0.000 1.374 93 M HN 0.202 nan 8.290 nan 0.000 0.411 94 L N -0.311 120.914 121.223 0.004 0.000 2.044 94 L HA -0.181 4.180 4.340 0.035 0.000 0.205 94 L C 2.470 179.344 176.870 0.007 0.000 1.075 94 L CA 1.215 56.057 54.840 0.003 0.000 0.747 94 L CB -0.585 41.478 42.059 0.007 0.000 0.903 94 L HN 0.231 nan 8.230 nan 0.000 0.435 95 K N 0.085 120.491 120.400 0.010 0.000 2.057 95 K HA -0.143 4.199 4.320 0.035 0.000 0.207 95 K C 2.203 178.809 176.600 0.010 0.000 1.049 95 K CA 1.169 57.462 56.287 0.011 0.000 0.931 95 K CB -0.192 32.315 32.500 0.013 0.000 0.714 95 K HN 0.262 nan 8.250 nan 0.000 0.440 96 R N 0.450 120.955 120.500 0.009 0.000 2.152 96 R HA -0.053 4.308 4.340 0.035 0.000 0.232 96 R C 2.032 178.337 176.300 0.009 0.000 1.117 96 R CA 1.019 57.125 56.100 0.009 0.000 0.981 96 R CB -0.165 30.141 30.300 0.010 0.000 0.870 96 R HN 0.166 nan 8.270 nan 0.000 0.451 97 A N -0.248 122.576 122.820 0.008 0.000 2.238 97 A HA 0.219 4.561 4.320 0.035 0.000 0.208 97 A C 1.389 178.978 177.584 0.007 0.000 1.177 97 A CA 0.832 52.873 52.037 0.007 0.000 0.804 97 A CB 0.133 19.135 19.000 0.003 0.000 0.823 97 A HN 0.433 nan 8.150 nan 0.000 0.482 98 G N -2.186 106.618 108.800 0.008 0.000 2.179 98 G HA2 0.136 4.117 3.960 0.035 0.000 0.220 98 G HA3 0.136 4.117 3.960 0.035 0.000 0.220 98 G C 0.468 175.373 174.900 0.008 0.000 0.990 98 G CA 0.191 45.297 45.100 0.008 0.000 0.646 98 G HN 1.474 nan 8.290 nan 0.000 0.517 99 A N -0.136 122.688 122.820 0.007 0.000 2.386 99 A HA 0.687 5.029 4.320 0.035 0.000 0.246 99 A C 0.625 178.216 177.584 0.011 0.000 1.089 99 A CA 1.185 53.226 52.037 0.007 0.000 0.790 99 A CB 0.415 19.418 19.000 0.005 0.000 1.042 99 A HN 0.769 nan 8.150 nan 0.000 0.497 100 T N 2.484 117.044 114.554 0.010 0.000 2.758 100 T HA 0.401 4.772 4.350 0.035 0.000 0.285 100 T C -0.073 174.641 174.700 0.022 0.000 0.981 100 T CA -0.194 61.916 62.100 0.016 0.000 0.965 100 T CB 0.413 69.286 68.868 0.008 0.000 0.927 100 T HN 0.365 nan 8.240 nan 0.000 0.448 101 I N 4.700 125.291 120.570 0.037 0.000 2.294 101 I HA 0.207 4.399 4.170 0.035 0.000 0.295 101 I C 1.259 177.421 176.117 0.073 0.000 1.098 101 I CA -0.083 61.248 61.300 0.053 0.000 1.277 101 I CB 0.053 38.084 38.000 0.051 0.000 1.434 101 I HN 0.745 nan 8.210 nan 0.000 0.498 102 I N 4.577 125.193 120.570 0.077 0.000 3.059 102 I HA 0.151 4.342 4.170 0.035 0.000 0.270 102 I C 0.930 177.151 176.117 0.174 0.000 1.238 102 I CA 0.440 61.790 61.300 0.083 0.000 1.478 102 I CB 0.411 38.377 38.000 -0.058 0.000 1.097 102 I HN 0.710 nan 8.210 nan 0.000 0.455 103 G N 0.149 109.097 108.800 0.246 0.000 2.316 103 G HA2 0.184 4.166 3.960 0.035 0.000 0.296 103 G HA3 0.184 4.166 3.960 0.035 0.000 0.296 103 G C -1.804 173.289 174.900 0.322 0.000 1.399 103 G CA -0.826 44.480 45.100 0.344 0.000 0.833 103 G HN -0.195 nan 8.290 nan 0.000 0.565 104 K N 1.569 122.137 120.400 0.281 0.000 2.240 104 K HA 0.574 4.915 4.320 0.035 0.000 0.271 104 K C 0.409 177.005 176.600 -0.007 0.000 1.018 104 K CA -0.474 55.879 56.287 0.111 0.000 0.874 104 K CB 1.313 33.867 32.500 0.089 0.000 1.098 104 K HN 0.863 nan 8.250 nan 0.000 0.458 105 T N -1.189 113.235 114.554 -0.218 0.000 2.913 105 T HA 0.213 4.584 4.350 0.035 0.000 0.287 105 T C 0.648 175.220 174.700 -0.213 0.000 1.008 105 T CA -0.735 61.107 62.100 -0.430 0.000 1.067 105 T CB 0.553 69.098 68.868 -0.537 0.000 0.996 105 T HN 0.561 nan 8.240 nan 0.000 0.513 106 T N -0.021 114.418 114.554 -0.191 0.000 2.932 106 T HA 0.396 4.767 4.350 0.035 0.000 0.312 106 T C 0.189 174.830 174.700 -0.099 0.000 1.071 106 T CA -0.541 61.497 62.100 -0.102 0.000 1.128 106 T CB 0.684 69.512 68.868 -0.067 0.000 0.984 106 T HN 0.936 nan 8.240 nan 0.000 0.549 107 T N 1.282 115.793 114.554 -0.071 0.000 2.909 107 T HA 0.580 4.951 4.350 0.035 0.000 0.299 107 T C 0.116 174.779 174.700 -0.060 0.000 1.073 107 T CA -0.443 61.620 62.100 -0.062 0.000 0.999 107 T CB 1.338 70.174 68.868 -0.054 0.000 1.098 107 T HN 1.116 nan 8.240 nan 0.000 0.477 108 T N 1.801 116.329 114.554 -0.045 0.000 2.856 108 T HA 0.551 4.922 4.350 0.035 0.000 0.306 108 T C 0.781 175.442 174.700 -0.065 0.000 1.062 108 T CA -0.379 61.698 62.100 -0.038 0.000 1.083 108 T CB 0.233 69.092 68.868 -0.015 0.000 0.984 108 T HN 0.989 nan 8.240 nan 0.000 0.542 109 A N 1.870 124.646 122.820 -0.075 0.000 2.553 109 A HA 0.369 4.710 4.320 0.035 0.000 0.258 109 A C 0.593 178.152 177.584 -0.041 0.000 1.069 109 A CA -0.386 51.544 52.037 -0.179 0.000 0.767 109 A CB -1.515 17.440 19.000 -0.075 0.000 0.997 109 A HN 1.072 nan 8.150 nan 0.000 0.512 110 F N 0.426 120.406 119.950 0.049 0.000 3.100 110 F HA -0.287 4.261 4.527 0.035 0.000 0.284 110 F C 1.395 177.259 175.800 0.106 0.000 0.875 110 F CA 1.299 59.351 58.000 0.087 0.000 1.039 110 F CB -1.947 37.138 39.000 0.141 0.000 1.111 110 F HN 1.834 nan 8.300 nan 0.000 0.575 111 A N -1.115 121.766 122.820 0.102 0.000 2.872 111 A HA -0.143 4.198 4.320 0.035 0.000 0.273 111 A C 0.952 178.474 177.584 -0.104 0.000 1.442 111 A CA 1.197 53.239 52.037 0.010 0.000 0.801 111 A CB -1.698 17.319 19.000 0.027 0.000 1.031 111 A HN 0.826 nan 8.150 nan 0.000 0.582 112 S N -1.553 114.127 115.700 -0.033 0.000 2.589 112 S HA 0.605 5.096 4.470 0.035 0.000 0.272 112 S C 1.540 176.121 174.600 -0.032 0.000 1.096 112 S CA -0.023 58.124 58.200 -0.088 0.000 0.985 112 S CB 0.481 63.726 63.200 0.075 0.000 1.278 112 S HN 0.525 nan 8.310 nan 0.000 0.528 113 R N 0.758 121.258 120.500 0.001 0.000 2.236 113 R HA 0.123 4.484 4.340 0.035 0.000 0.208 113 R C -0.395 175.920 176.300 0.024 0.000 1.036 113 R CA 0.399 56.507 56.100 0.014 0.000 1.001 113 R CB -0.427 29.886 30.300 0.023 0.000 0.896 113 R HN 0.544 nan 8.270 nan 0.000 0.464 114 D N 3.479 123.898 120.400 0.031 0.000 2.389 114 D HA 0.074 4.735 4.640 0.035 0.000 0.263 114 D C -2.237 174.070 176.300 0.011 0.000 1.255 114 D CA -0.852 53.163 54.000 0.024 0.000 0.914 114 D CB 0.891 41.710 40.800 0.031 0.000 1.116 114 D HN -0.038 nan 8.370 nan 0.000 0.502 115 P HA -0.056 nan 4.420 nan 0.000 0.267 115 P C 0.489 177.785 177.300 -0.007 0.000 1.200 115 P CA 0.067 63.170 63.100 0.006 0.000 0.772 115 P CB 0.618 32.322 31.700 0.007 0.000 0.855 116 T N -0.761 113.787 114.554 -0.011 0.000 2.865 116 T HA 0.503 4.875 4.350 0.035 0.000 0.302 116 T C 1.010 175.694 174.700 -0.027 0.000 1.078 116 T CA -0.097 61.990 62.100 -0.020 0.000 0.942 116 T CB 0.325 69.180 68.868 -0.022 0.000 1.387 116 T HN 0.243 nan 8.240 nan 0.000 0.557 117 A N -0.210 122.588 122.820 -0.037 0.000 2.348 117 A HA 0.387 4.728 4.320 0.035 0.000 0.224 117 A C 1.071 178.620 177.584 -0.059 0.000 1.227 117 A CA -0.404 51.584 52.037 -0.081 0.000 0.885 117 A CB -0.709 18.212 19.000 -0.133 0.000 0.933 117 A HN 0.776 nan 8.150 nan 0.000 0.506 118 T N 1.377 115.934 114.554 0.006 0.000 2.930 118 T HA 0.461 4.832 4.350 0.035 0.000 0.306 118 T C -0.076 174.655 174.700 0.051 0.000 1.045 118 T CA 0.504 62.637 62.100 0.054 0.000 1.134 118 T CB 0.556 69.433 68.868 0.016 0.000 0.961 118 T HN 0.249 nan 8.240 nan 0.000 0.545 119 L N 2.704 123.982 121.223 0.092 0.000 2.330 119 L HA 0.480 4.841 4.340 0.035 0.000 0.271 119 L C 0.712 177.624 176.870 0.069 0.000 1.013 119 L CA -1.239 53.648 54.840 0.078 0.000 0.816 119 L CB 1.119 43.241 42.059 0.104 0.000 1.287 119 L HN 0.526 nan 8.230 nan 0.000 0.435 120 N N 1.954 120.702 118.700 0.079 0.000 2.483 120 N HA 0.077 4.838 4.740 0.035 0.000 0.264 120 N C -1.975 173.571 175.510 0.060 0.000 1.197 120 N CA -1.173 51.931 53.050 0.090 0.000 0.927 120 N CB 1.759 40.318 38.487 0.119 0.000 1.065 120 N HN 0.297 nan 8.380 nan 0.000 0.461 121 P HA -0.097 nan 4.420 nan 0.000 0.217 121 P C 0.775 177.980 177.300 -0.158 0.000 1.150 121 P CA 1.289 64.326 63.100 -0.105 0.000 0.832 121 P CB 0.116 31.697 31.700 -0.199 0.000 0.787 122 H N -2.450 116.625 119.070 0.008 0.000 2.502 122 H HA 0.107 4.684 4.556 0.035 0.000 0.283 122 H C 0.526 175.852 175.328 -0.003 0.000 1.015 122 H CA 0.952 56.996 56.048 -0.006 0.000 1.298 122 H CB 0.078 29.825 29.762 -0.024 0.000 1.411 122 H HN 0.146 nan 8.280 nan 0.000 0.556 123 N N -0.061 118.710 118.700 0.118 0.000 3.049 123 N HA -0.038 4.723 4.740 0.035 0.000 0.241 123 N C 0.177 175.772 175.510 0.142 0.000 1.323 123 N CA 0.018 53.142 53.050 0.124 0.000 0.824 123 N CB 0.709 39.278 38.487 0.136 0.000 1.557 123 N HN -0.176 nan 8.380 nan 0.000 0.612 124 T N 0.623 115.231 114.554 0.091 0.000 2.882 124 T HA -0.120 4.251 4.350 0.035 0.000 0.268 124 T C 1.499 176.235 174.700 0.060 0.000 1.104 124 T CA 1.858 64.002 62.100 0.074 0.000 1.118 124 T CB -0.050 68.853 68.868 0.059 0.000 0.831 124 T HN 0.598 nan 8.240 nan 0.000 0.529 125 G N -0.275 108.566 108.800 0.068 0.000 2.985 125 G HA2 0.052 4.033 3.960 0.035 0.000 0.209 125 G HA3 0.052 4.033 3.960 0.035 0.000 0.209 125 G C 0.320 175.105 174.900 -0.191 0.000 1.165 125 G CA -0.168 44.906 45.100 -0.045 0.000 0.776 125 G HN 0.472 nan 8.290 nan 0.000 0.541 126 H N -0.433 118.626 119.070 -0.019 0.000 2.670 126 H HA 0.406 4.983 4.556 0.036 0.000 0.361 126 H C -0.493 174.811 175.328 -0.039 0.000 1.169 126 H CA -0.582 55.438 56.048 -0.047 0.000 1.198 126 H CB 2.020 31.739 29.762 -0.072 0.000 1.700 126 H HN 0.102 nan 8.280 nan 0.000 0.542 127 S N 1.877 117.609 115.700 0.052 0.000 2.576 127 S HA 0.079 4.571 4.470 0.035 0.000 0.276 127 S C -1.634 173.008 174.600 0.069 0.000 1.339 127 S CA -1.142 57.082 58.200 0.040 0.000 1.039 127 S CB 0.650 63.868 63.200 0.030 0.000 0.902 127 S HN 0.531 nan 8.310 nan 0.000 0.516 128 P HA 0.269 nan 4.420 nan 0.000 0.261 128 P C 0.744 178.202 177.300 0.264 0.000 1.268 128 P CA 0.526 63.715 63.100 0.148 0.000 0.833 128 P CB -0.492 31.250 31.700 0.071 0.000 1.231 129 G N -0.805 108.193 108.800 0.330 0.000 2.698 129 G HA2 0.230 4.211 3.960 0.035 0.000 0.225 129 G HA3 0.230 4.211 3.960 0.035 0.000 0.225 129 G C -0.419 174.569 174.900 0.147 0.000 1.345 129 G CA -0.651 44.678 45.100 0.382 0.000 0.871 129 G HN 0.576 nan 8.290 nan 0.000 0.540 130 G N -2.491 106.362 108.800 0.088 0.000 2.608 130 G HA2 0.753 4.734 3.960 0.035 0.000 0.291 130 G HA3 0.753 4.734 3.960 0.035 0.000 0.291 130 G C 0.721 175.637 174.900 0.027 0.000 1.425 130 G CA 0.830 45.954 45.100 0.040 0.000 0.787 130 G HN 2.060 nan 8.290 nan 0.000 0.484 131 S N -1.217 114.492 115.700 0.016 0.000 2.528 131 S HA 0.095 4.587 4.470 0.035 0.000 0.219 131 S C 1.168 175.765 174.600 -0.005 0.000 0.985 131 S CA 0.726 58.926 58.200 -0.001 0.000 0.914 131 S CB 0.250 63.438 63.200 -0.021 0.000 0.776 131 S HN 0.440 nan 8.310 nan 0.000 0.526 132 S N 2.734 118.446 115.700 0.019 0.000 3.811 132 S HA 0.269 4.760 4.470 0.035 0.000 0.205 132 S C 1.109 175.618 174.600 -0.153 0.000 1.445 132 S CA -0.318 57.860 58.200 -0.037 0.000 1.097 132 S CB -0.325 62.932 63.200 0.095 0.000 1.350 132 S HN 0.490 nan 8.310 nan 0.000 0.471 133 S N 2.353 117.991 115.700 -0.103 0.000 2.353 133 S HA -0.132 4.360 4.470 0.035 0.000 0.222 133 S C 2.333 176.824 174.600 -0.181 0.000 1.035 133 S CA 1.506 59.645 58.200 -0.102 0.000 1.025 133 S CB -0.668 62.502 63.200 -0.050 0.000 0.902 133 S HN 0.746 nan 8.310 nan 0.000 0.440 134 G N 0.882 109.553 108.800 -0.215 0.000 2.422 134 G HA2 -0.130 3.851 3.960 0.035 0.000 0.218 134 G HA3 -0.130 3.851 3.960 0.035 0.000 0.218 134 G C 1.551 176.196 174.900 -0.425 0.000 1.140 134 G CA 1.049 45.968 45.100 -0.302 0.000 0.775 134 G HN 0.514 nan 8.290 nan 0.000 0.545 135 S N 1.038 116.448 115.700 -0.483 0.000 2.355 135 S HA 0.030 4.522 4.470 0.035 0.000 0.222 135 S C 2.807 176.941 174.600 -0.776 0.000 1.031 135 S CA 1.130 58.961 58.200 -0.614 0.000 0.993 135 S CB -0.369 62.436 63.200 -0.657 0.000 0.859 135 S HN 0.559 nan 8.310 nan 0.000 0.453 136 A N 1.704 123.951 122.820 -0.955 0.000 1.877 136 A HA 0.127 4.468 4.320 0.035 0.000 0.216 136 A C 2.366 179.802 177.584 -0.247 0.000 1.186 136 A CA 1.719 53.376 52.037 -0.633 0.000 0.620 136 A CB -1.168 17.619 19.000 -0.355 0.000 0.822 136 A HN 0.504 nan 8.150 nan 0.000 0.443 137 A N -0.057 122.639 122.820 -0.207 0.000 1.877 137 A HA 0.133 4.474 4.320 0.035 0.000 0.216 137 A C 2.541 180.061 177.584 -0.108 0.000 1.186 137 A CA 2.283 54.256 52.037 -0.107 0.000 0.620 137 A CB -1.152 17.797 19.000 -0.085 0.000 0.822 137 A HN 1.105 nan 8.150 nan 0.000 0.443 138 A N -0.622 122.098 122.820 -0.167 0.000 1.883 138 A HA -0.056 4.285 4.320 0.035 0.000 0.217 138 A C 2.249 179.801 177.584 -0.054 0.000 1.186 138 A CA 2.008 53.987 52.037 -0.097 0.000 0.624 138 A CB -1.002 17.878 19.000 -0.200 0.000 0.822 138 A HN 0.438 nan 8.150 nan 0.000 0.444 139 V N -0.262 119.603 119.914 -0.081 0.000 2.358 139 V HA -0.134 4.007 4.120 0.035 0.000 0.246 139 V C 2.765 178.854 176.094 -0.008 0.000 1.047 139 V CA 1.860 64.146 62.300 -0.024 0.000 1.035 139 V CB -1.330 30.501 31.823 0.013 0.000 0.658 139 V HN 0.623 nan 8.190 nan 0.000 0.452 140 G N -0.489 108.304 108.800 -0.012 0.000 2.443 140 G HA2 -0.070 3.911 3.960 0.035 0.000 0.219 140 G HA3 -0.070 3.911 3.960 0.035 0.000 0.219 140 G C 1.360 176.213 174.900 -0.078 0.000 1.131 140 G CA 0.757 45.859 45.100 0.004 0.000 0.775 140 G HN 0.620 nan 8.290 nan 0.000 0.547 141 A N -0.034 122.743 122.820 -0.073 0.000 2.337 141 A HA 0.501 4.842 4.320 0.035 0.000 0.227 141 A C 1.884 179.435 177.584 -0.055 0.000 1.259 141 A CA 0.990 52.977 52.037 -0.084 0.000 0.870 141 A CB -0.585 18.379 19.000 -0.060 0.000 0.927 141 A HN 1.442 nan 8.150 nan 0.000 0.497 142 G N -0.554 108.223 108.800 -0.039 0.000 2.225 142 G HA2 -0.357 3.624 3.960 0.035 0.000 0.267 142 G HA3 -0.357 3.624 3.960 0.035 0.000 0.267 142 G C 0.776 175.663 174.900 -0.022 0.000 1.024 142 G CA 0.940 46.024 45.100 -0.026 0.000 0.784 142 G HN 0.463 nan 8.290 nan 0.000 0.507 143 M N -0.736 118.858 119.600 -0.010 0.000 2.287 143 M HA 0.279 4.780 4.480 0.035 0.000 0.266 143 M C 1.447 177.742 176.300 -0.009 0.000 1.079 143 M CA 1.499 56.797 55.300 -0.004 0.000 1.146 143 M CB 0.059 32.696 32.600 0.062 0.000 1.374 143 M HN 0.578 nan 8.290 nan 0.000 0.435 144 I N -3.815 116.763 120.570 0.012 0.000 2.894 144 I HA 0.372 4.563 4.170 0.035 0.000 0.302 144 I C -2.427 173.691 176.117 0.003 0.000 1.188 144 I CA -2.117 59.187 61.300 0.007 0.000 1.014 144 I CB 1.984 40.015 38.000 0.052 0.000 1.242 144 I HN -0.225 nan 8.210 nan 0.000 0.430 145 P HA 0.129 nan 4.420 nan 0.000 0.236 145 P C -0.185 177.118 177.300 0.004 0.000 1.177 145 P CA 0.596 63.693 63.100 -0.005 0.000 0.773 145 P CB 0.752 32.443 31.700 -0.014 0.000 0.878 146 L N -0.971 120.262 121.223 0.016 0.000 2.556 146 L HA 0.744 5.106 4.340 0.035 0.000 0.257 146 L C -2.038 174.860 176.870 0.047 0.000 0.955 146 L CA -0.913 53.946 54.840 0.032 0.000 0.850 146 L CB 2.122 44.188 42.059 0.011 0.000 1.398 146 L HN -0.091 nan 8.230 nan 0.000 0.412 147 A N 3.870 126.746 122.820 0.093 0.000 2.574 147 A HA 0.787 5.128 4.320 0.035 0.000 0.297 147 A C -2.011 175.689 177.584 0.193 0.000 1.062 147 A CA -0.528 51.562 52.037 0.088 0.000 0.686 147 A CB 1.379 20.372 19.000 -0.012 0.000 1.285 147 A HN 0.662 nan 8.150 nan 0.000 0.403 148 L N 1.448 122.749 121.223 0.131 0.000 2.322 148 L HA 0.790 5.151 4.340 0.035 0.000 0.279 148 L C 0.810 177.804 176.870 0.207 0.000 1.036 148 L CA -0.307 54.625 54.840 0.153 0.000 0.807 148 L CB 1.965 44.070 42.059 0.077 0.000 1.226 148 L HN 0.978 nan 8.230 nan 0.000 0.433 149 G N 0.360 109.325 108.800 0.273 0.000 2.870 149 G HA2 0.738 4.719 3.960 0.035 0.000 0.299 149 G HA3 0.738 4.719 3.960 0.035 0.000 0.299 149 G C -1.175 173.832 174.900 0.178 0.000 1.324 149 G CA -0.181 45.101 45.100 0.303 0.000 0.808 149 G HN 0.553 nan 8.290 nan 0.000 0.535 150 T N -2.881 111.771 114.554 0.162 0.000 2.868 150 T HA 0.709 5.081 4.350 0.035 0.000 0.306 150 T C -1.103 173.663 174.700 0.111 0.000 1.224 150 T CA -0.646 61.525 62.100 0.119 0.000 1.012 150 T CB 2.231 71.167 68.868 0.112 0.000 1.221 150 T HN 0.768 nan 8.240 nan 0.000 0.499 151 Q N 0.127 119.992 119.800 0.108 0.000 2.305 151 Q HA 0.612 4.973 4.340 0.035 0.000 0.271 151 Q C -0.691 175.382 176.000 0.121 0.000 1.046 151 Q CA -0.679 55.183 55.803 0.098 0.000 0.798 151 Q CB 2.128 30.920 28.738 0.090 0.000 1.286 151 Q HN 0.858 nan 8.270 nan 0.000 0.435 152 T N 1.393 116.004 114.554 0.094 0.000 3.057 152 T HA 0.259 4.630 4.350 0.035 0.000 0.254 152 T C 0.634 175.439 174.700 0.175 0.000 0.965 152 T CA 0.642 62.813 62.100 0.119 0.000 0.978 152 T CB 0.566 69.470 68.868 0.061 0.000 1.169 152 T HN 0.655 nan 8.240 nan 0.000 0.489 153 G N 0.668 109.518 108.800 0.083 0.000 2.534 153 G HA2 0.486 4.467 3.960 0.035 0.000 0.220 153 G HA3 0.486 4.467 3.960 0.035 0.000 0.220 153 G C 0.866 175.763 174.900 -0.005 0.000 1.699 153 G CA 0.528 45.638 45.100 0.016 0.000 0.769 153 G HN 0.497 nan 8.290 nan 0.000 0.632 154 G N -0.051 108.753 108.800 0.006 0.000 4.908 154 G HA2 0.339 4.321 3.960 0.035 0.000 0.267 154 G HA3 0.339 4.321 3.960 0.035 0.000 0.267 154 G C 0.740 175.656 174.900 0.027 0.000 0.958 154 G CA 0.701 45.819 45.100 0.030 0.000 0.743 154 G HN 0.264 nan 8.290 nan 0.000 0.410 155 S N -0.090 115.632 115.700 0.037 0.000 2.584 155 S HA -0.017 4.475 4.470 0.035 0.000 0.240 155 S C 1.963 176.649 174.600 0.144 0.000 0.975 155 S CA 0.780 59.019 58.200 0.063 0.000 0.949 155 S CB 0.280 63.509 63.200 0.048 0.000 0.761 155 S HN 0.273 nan 8.310 nan 0.000 0.536 156 V N 0.474 120.449 119.914 0.102 0.000 2.840 156 V HA 0.110 4.252 4.120 0.035 0.000 0.234 156 V C 1.916 178.008 176.094 -0.003 0.000 1.159 156 V CA 0.251 62.587 62.300 0.060 0.000 1.194 156 V CB -0.178 31.559 31.823 -0.144 0.000 0.971 156 V HN 0.327 nan 8.190 nan 0.000 0.494 157 I N 0.728 121.285 120.570 -0.022 0.000 2.226 157 I HA -0.191 4.000 4.170 0.035 0.000 0.245 157 I C 2.539 178.640 176.117 -0.026 0.000 1.100 157 I CA 1.766 63.052 61.300 -0.023 0.000 1.374 157 I CB -1.075 36.932 38.000 0.013 0.000 1.057 157 I HN 0.317 nan 8.210 nan 0.000 0.413 158 R N 1.320 121.782 120.500 -0.062 0.000 2.062 158 R HA -0.107 4.254 4.340 0.035 0.000 0.231 158 R C -0.438 175.642 176.300 -0.366 0.000 1.136 158 R CA 1.752 57.698 56.100 -0.256 0.000 0.948 158 R CB -1.077 29.055 30.300 -0.280 0.000 0.845 158 R HN 0.226 nan 8.270 nan 0.000 0.430 159 P HA -0.093 nan 4.420 nan 0.000 0.220 159 P C 0.748 178.133 177.300 0.143 0.000 1.148 159 P CA 1.722 64.835 63.100 0.022 0.000 0.803 159 P CB 0.026 31.777 31.700 0.086 0.000 0.782 160 A N 0.847 123.805 122.820 0.230 0.000 1.898 160 A HA -0.010 4.331 4.320 0.035 0.000 0.216 160 A C 2.528 180.193 177.584 0.135 0.000 1.181 160 A CA 2.020 54.216 52.037 0.265 0.000 0.620 160 A CB -1.513 17.612 19.000 0.209 0.000 0.819 160 A HN 0.223 nan 8.150 nan 0.000 0.442 161 A N -1.313 121.540 122.820 0.055 0.000 1.902 161 A HA -0.117 4.224 4.320 0.035 0.000 0.217 161 A C 2.138 179.816 177.584 0.158 0.000 1.181 161 A CA 1.409 53.478 52.037 0.055 0.000 0.623 161 A CB -0.875 18.123 19.000 -0.003 0.000 0.818 161 A HN 0.683 nan 8.150 nan 0.000 0.443 162 Y N -1.244 119.082 120.300 0.044 0.000 2.224 162 Y HA -0.253 4.318 4.550 0.036 0.000 0.289 162 Y C 2.283 178.203 175.900 0.034 0.000 1.146 162 Y CA 0.767 58.883 58.100 0.026 0.000 1.182 162 Y CB -0.141 38.349 38.460 0.049 0.000 0.983 162 Y HN 0.369 nan 8.280 nan 0.000 0.524 163 C N -0.356 119.093 119.300 0.249 0.000 2.791 163 C HA 0.321 4.802 4.460 0.035 0.000 0.270 163 C C 1.634 176.775 174.990 0.252 0.000 1.257 163 C CA 0.505 59.676 59.018 0.256 0.000 1.699 163 C CB -0.689 27.157 27.740 0.177 0.000 1.904 163 C HN 0.790 nan 8.230 nan 0.000 0.603 164 G N 2.501 111.369 108.800 0.113 0.000 2.221 164 G HA2 -0.212 3.769 3.960 0.035 0.000 0.265 164 G HA3 -0.212 3.769 3.960 0.035 0.000 0.265 164 G C 0.126 175.091 174.900 0.108 0.000 1.041 164 G CA 0.783 45.920 45.100 0.062 0.000 0.807 164 G HN 0.686 nan 8.290 nan 0.000 0.502 165 T N -2.845 111.782 114.554 0.123 0.000 2.949 165 T HA 0.884 5.255 4.350 0.035 0.000 0.287 165 T C 0.468 175.215 174.700 0.078 0.000 1.034 165 T CA 0.317 62.484 62.100 0.113 0.000 1.018 165 T CB 2.262 71.231 68.868 0.168 0.000 1.135 165 T HN 1.699 nan 8.240 nan 0.000 0.532 166 A N 0.673 123.516 122.820 0.039 0.000 2.304 166 A HA 0.874 5.215 4.320 0.035 0.000 0.271 166 A C 0.288 177.851 177.584 -0.036 0.000 1.091 166 A CA -0.297 51.731 52.037 -0.015 0.000 0.812 166 A CB -0.101 18.866 19.000 -0.056 0.000 1.056 166 A HN 1.899 nan 8.150 nan 0.000 0.489 167 A N 0.417 123.169 122.820 -0.113 0.000 2.599 167 A HA 0.617 4.958 4.320 0.035 0.000 0.294 167 A C -1.202 176.245 177.584 -0.228 0.000 1.055 167 A CA -0.194 51.682 52.037 -0.269 0.000 0.683 167 A CB 0.600 19.312 19.000 -0.480 0.000 1.278 167 A HN 1.705 nan 8.150 nan 0.000 0.412 168 I N 0.871 121.284 120.570 -0.263 0.000 2.569 168 I HA 0.564 4.755 4.170 0.035 0.000 0.290 168 I C -0.711 175.309 176.117 -0.161 0.000 1.088 168 I CA -0.577 60.625 61.300 -0.164 0.000 1.047 168 I CB 1.704 39.636 38.000 -0.112 0.000 1.237 168 I HN 0.672 nan 8.210 nan 0.000 0.421 169 K N 9.035 129.385 120.400 -0.083 0.000 2.347 169 K HA 0.534 4.875 4.320 0.035 0.000 0.262 169 K C -2.686 173.927 176.600 0.021 0.000 1.052 169 K CA -1.715 54.558 56.287 -0.024 0.000 0.946 169 K CB 1.188 33.708 32.500 0.032 0.000 1.220 169 K HN 0.292 nan 8.250 nan 0.000 0.450 170 P HA 0.000 nan 4.420 nan 0.000 0.272 170 P C -0.624 176.715 177.300 0.065 0.000 1.254 170 P CA -0.295 62.823 63.100 0.030 0.000 0.795 170 P CB 0.496 32.204 31.700 0.014 0.000 1.022 171 S N -0.063 115.633 115.700 -0.006 0.000 2.558 171 S HA 0.018 4.509 4.470 0.035 0.000 0.288 171 S C 0.144 174.842 174.600 0.164 0.000 1.318 171 S CA -0.120 58.041 58.200 -0.066 0.000 1.056 171 S CB -0.611 62.237 63.200 -0.587 0.000 0.853 171 S HN 0.288 nan 8.310 nan 0.000 0.505 172 F N 3.840 123.958 119.950 0.280 0.000 2.623 172 F HA 0.021 4.568 4.527 0.033 0.000 0.383 172 F C 1.486 177.445 175.800 0.265 0.000 1.077 172 F CA 0.351 58.528 58.000 0.295 0.000 1.268 172 F CB -0.138 39.073 39.000 0.352 0.000 1.053 172 F HN 0.774 nan 8.300 nan 0.000 0.571 173 R N 2.884 123.112 120.500 -0.454 0.000 3.994 173 R HA -0.306 4.055 4.340 0.035 0.000 0.403 173 R C 1.452 177.678 176.300 -0.123 0.000 1.126 173 R CA 1.213 57.062 56.100 -0.418 0.000 1.143 173 R CB -1.946 28.018 30.300 -0.559 0.000 1.695 173 R HN 0.858 nan 8.270 nan 0.000 0.555 174 M N 0.590 120.165 119.600 -0.042 0.000 2.077 174 M HA -0.018 4.483 4.480 0.035 0.000 0.261 174 M C 0.432 176.729 176.300 -0.004 0.000 1.070 174 M CA 1.667 56.961 55.300 -0.009 0.000 1.125 174 M CB 0.310 32.914 32.600 0.006 0.000 1.339 174 M HN 0.148 nan 8.290 nan 0.000 0.409 175 L N 2.456 123.676 121.223 -0.006 0.000 2.312 175 L HA 0.360 4.721 4.340 0.035 0.000 0.281 175 L C -2.010 174.855 176.870 -0.009 0.000 1.070 175 L CA -2.241 52.598 54.840 -0.002 0.000 0.805 175 L CB 0.584 42.643 42.059 0.000 0.000 1.174 175 L HN 0.151 nan 8.230 nan 0.000 0.434 176 P HA 0.064 nan 4.420 nan 0.000 0.271 176 P C 0.126 177.437 177.300 0.018 0.000 1.218 176 P CA -0.273 62.826 63.100 -0.001 0.000 0.780 176 P CB 0.896 32.599 31.700 0.006 0.000 0.901 177 T N -2.243 112.327 114.554 0.026 0.000 3.145 177 T HA 0.155 4.526 4.350 0.035 0.000 0.255 177 T C 0.705 175.442 174.700 0.062 0.000 1.039 177 T CA -0.338 61.798 62.100 0.059 0.000 0.928 177 T CB -0.479 68.444 68.868 0.091 0.000 1.029 177 T HN 0.088 nan 8.240 nan 0.000 0.554 178 V N 2.086 122.027 119.914 0.044 0.000 2.673 178 V HA 0.430 4.571 4.120 0.035 0.000 0.303 178 V C 1.703 177.829 176.094 0.054 0.000 1.046 178 V CA 1.095 63.422 62.300 0.044 0.000 1.126 178 V CB -0.087 31.754 31.823 0.030 0.000 0.934 178 V HN 0.830 nan 8.190 nan 0.000 0.487 179 G N 3.572 112.411 108.800 0.064 0.000 2.153 179 G HA2 -0.192 3.789 3.960 0.035 0.000 0.252 179 G HA3 -0.192 3.789 3.960 0.035 0.000 0.252 179 G C -0.096 174.854 174.900 0.083 0.000 0.994 179 G CA 0.104 45.250 45.100 0.076 0.000 0.698 179 G HN 0.877 nan 8.290 nan 0.000 0.521 180 V N 0.441 120.407 119.914 0.086 0.000 2.407 180 V HA 0.487 4.628 4.120 0.035 0.000 0.291 180 V C 0.587 176.746 176.094 0.108 0.000 1.018 180 V CA -1.271 61.085 62.300 0.093 0.000 0.842 180 V CB 1.657 33.537 31.823 0.095 0.000 0.996 180 V HN 0.373 nan 8.190 nan 0.000 0.426 181 K N 3.582 124.042 120.400 0.101 0.000 2.473 181 K HA -0.022 4.319 4.320 0.035 0.000 0.277 181 K C -0.226 176.469 176.600 0.159 0.000 1.052 181 K CA 0.452 56.805 56.287 0.111 0.000 1.114 181 K CB -0.149 32.407 32.500 0.093 0.000 0.869 181 K HN 0.812 nan 8.250 nan 0.000 0.481 182 C N 5.917 125.315 119.300 0.164 0.000 2.452 182 C HA 0.381 4.862 4.460 0.035 0.000 0.379 182 C C 0.902 176.021 174.990 0.215 0.000 1.275 182 C CA -0.572 58.573 59.018 0.211 0.000 2.056 182 C CB -0.504 27.376 27.740 0.233 0.000 2.506 182 C HN 0.960 nan 8.230 nan 0.000 0.560 183 Y N 2.880 123.248 120.300 0.114 0.000 2.569 183 Y HA 0.326 4.897 4.550 0.035 0.000 0.278 183 Y C 1.192 177.093 175.900 0.002 0.000 1.130 183 Y CA 0.916 59.046 58.100 0.050 0.000 1.280 183 Y CB 0.085 38.574 38.460 0.048 0.000 1.379 183 Y HN 0.634 nan 8.280 nan 0.000 0.508 184 S N 0.203 116.017 115.700 0.190 0.000 2.776 184 S HA 0.166 4.657 4.470 0.035 0.000 0.284 184 S C -0.222 174.414 174.600 0.061 0.000 1.160 184 S CA -0.612 57.558 58.200 -0.050 0.000 1.051 184 S CB -0.314 62.852 63.200 -0.055 0.000 1.037 184 S HN 0.459 nan 8.310 nan 0.000 0.485 185 W N 4.295 125.683 121.300 0.147 0.000 2.525 185 W HA 0.213 4.894 4.660 0.035 0.000 0.259 185 W C 1.372 178.065 176.519 0.290 0.000 1.253 185 W CA 0.746 58.209 57.345 0.197 0.000 1.262 185 W CB -0.604 28.947 29.460 0.150 0.000 1.122 185 W HN 0.682 nan 8.180 nan 0.000 0.607 186 A N 0.364 123.159 122.820 -0.043 0.000 2.169 186 A HA 0.188 4.530 4.320 0.035 0.000 0.212 186 A C 1.878 179.362 177.584 -0.168 0.000 1.153 186 A CA 1.145 53.189 52.037 0.011 0.000 0.756 186 A CB -0.341 18.549 19.000 -0.183 0.000 0.813 186 A HN 0.476 nan 8.150 nan 0.000 0.471 187 L N -1.683 119.529 121.223 -0.019 0.000 2.694 187 L HA 0.170 4.531 4.340 0.035 0.000 0.228 187 L C -0.439 176.579 176.870 0.247 0.000 1.048 187 L CA -0.385 54.433 54.840 -0.037 0.000 0.887 187 L CB -0.205 41.827 42.059 -0.045 0.000 1.265 187 L HN -0.010 nan 8.230 nan 0.000 0.492 188 D N 2.283 122.867 120.400 0.307 0.000 2.662 188 D HA 0.082 4.743 4.640 0.035 0.000 0.233 188 D C -0.149 176.371 176.300 0.367 0.000 1.129 188 D CA 1.052 55.233 54.000 0.302 0.000 0.851 188 D CB 0.578 41.544 40.800 0.278 0.000 1.152 188 D HN 0.044 nan 8.370 nan 0.000 0.507 189 T N 1.318 116.037 114.554 0.275 0.000 2.971 189 T HA 0.307 4.678 4.350 0.035 0.000 0.304 189 T C -0.040 174.748 174.700 0.147 0.000 1.038 189 T CA -0.730 61.518 62.100 0.246 0.000 1.007 189 T CB 1.612 70.665 68.868 0.310 0.000 1.055 189 T HN -0.016 nan 8.240 nan 0.000 0.451 190 V N 2.671 122.647 119.914 0.103 0.000 2.614 190 V HA 0.684 4.825 4.120 0.035 0.000 0.291 190 V C 0.930 177.042 176.094 0.031 0.000 1.049 190 V CA 0.063 62.404 62.300 0.068 0.000 1.038 190 V CB 1.208 33.061 31.823 0.049 0.000 0.980 190 V HN 1.081 nan 8.190 nan 0.000 0.481 191 G N 3.657 112.461 108.800 0.006 0.000 2.658 191 G HA2 0.738 4.719 3.960 0.035 0.000 0.292 191 G HA3 0.738 4.719 3.960 0.035 0.000 0.292 191 G C -1.809 173.017 174.900 -0.123 0.000 1.320 191 G CA -0.721 44.325 45.100 -0.090 0.000 0.933 191 G HN 0.448 nan 8.290 nan 0.000 0.476 192 L N -0.513 120.568 121.223 -0.236 0.000 2.354 192 L HA 0.681 5.042 4.340 0.035 0.000 0.269 192 L C -1.071 175.592 176.870 -0.345 0.000 1.005 192 L CA -0.507 54.230 54.840 -0.170 0.000 0.819 192 L CB 1.935 43.922 42.059 -0.121 0.000 1.311 192 L HN 0.405 nan 8.230 nan 0.000 0.423 193 F N 0.437 120.361 119.950 -0.043 0.000 2.495 193 F HA 0.840 5.390 4.527 0.038 0.000 0.327 193 F C 0.708 176.480 175.800 -0.048 0.000 1.103 193 F CA -0.480 57.496 58.000 -0.041 0.000 0.949 193 F CB 2.214 41.192 39.000 -0.037 0.000 1.142 193 F HN 0.486 nan 8.300 nan 0.000 0.457 194 G N 0.228 109.092 108.800 0.106 0.000 2.721 194 G HA2 0.536 4.517 3.960 0.035 0.000 0.296 194 G HA3 0.536 4.517 3.960 0.035 0.000 0.296 194 G C -0.109 174.801 174.900 0.017 0.000 1.383 194 G CA -0.205 44.915 45.100 0.034 0.000 0.788 194 G HN 0.762 nan 8.290 nan 0.000 0.500 195 A N -0.663 122.146 122.820 -0.018 0.000 1.872 195 A HA 0.387 4.728 4.320 0.035 0.000 0.214 195 A C 1.381 178.930 177.584 -0.059 0.000 1.187 195 A CA 1.079 53.100 52.037 -0.026 0.000 0.614 195 A CB -0.110 18.868 19.000 -0.037 0.000 0.826 195 A HN 0.580 nan 8.150 nan 0.000 0.442 196 R N -3.930 116.501 120.500 -0.116 0.000 2.869 196 R HA 0.581 4.943 4.340 0.035 0.000 0.263 196 R C 1.022 177.178 176.300 -0.239 0.000 1.066 196 R CA -0.164 55.826 56.100 -0.183 0.000 0.960 196 R CB 1.146 31.294 30.300 -0.254 0.000 1.221 196 R HN 0.148 nan 8.270 nan 0.000 0.474 197 A N 0.793 123.439 122.820 -0.290 0.000 1.892 197 A HA -0.258 4.083 4.320 0.035 0.000 0.218 197 A C 1.921 179.292 177.584 -0.355 0.000 1.188 197 A CA 2.242 54.126 52.037 -0.255 0.000 0.631 197 A CB -0.644 18.258 19.000 -0.164 0.000 0.822 197 A HN 0.899 nan 8.150 nan 0.000 0.447 198 E N -0.148 119.606 120.200 -0.743 0.000 2.097 198 E HA -0.278 4.093 4.350 0.035 0.000 0.196 198 E C 1.304 177.716 176.600 -0.314 0.000 1.000 198 E CA 1.617 57.572 56.400 -0.743 0.000 0.804 198 E CB -0.232 28.773 29.700 -1.157 0.000 0.740 198 E HN 0.627 nan 8.360 nan 0.000 0.454 199 D N 0.547 120.788 120.400 -0.265 0.000 2.117 199 D HA -0.166 4.495 4.640 0.035 0.000 0.197 199 D C 2.223 178.448 176.300 -0.125 0.000 0.987 199 D CA 1.023 54.931 54.000 -0.152 0.000 0.829 199 D CB -0.213 40.513 40.800 -0.123 0.000 0.961 199 D HN 0.329 nan 8.370 nan 0.000 0.460 200 L N 0.945 122.085 121.223 -0.138 0.000 2.046 200 L HA -0.139 4.222 4.340 0.035 0.000 0.208 200 L C 2.699 179.477 176.870 -0.155 0.000 1.077 200 L CA 1.084 55.842 54.840 -0.136 0.000 0.747 200 L CB -0.532 41.449 42.059 -0.130 0.000 0.896 200 L HN -0.037 nan 8.230 nan 0.000 0.432 201 A N -0.024 122.735 122.820 -0.102 0.000 1.902 201 A HA -0.172 4.169 4.320 0.035 0.000 0.217 201 A C 2.382 179.935 177.584 -0.051 0.000 1.181 201 A CA 1.300 53.318 52.037 -0.032 0.000 0.623 201 A CB -0.366 18.702 19.000 0.113 0.000 0.818 201 A HN 0.244 nan 8.150 nan 0.000 0.443 202 R N -0.475 119.999 120.500 -0.042 0.000 2.115 202 R HA -0.072 4.289 4.340 0.035 0.000 0.230 202 R C 2.296 178.558 176.300 -0.064 0.000 1.111 202 R CA 1.175 57.261 56.100 -0.023 0.000 0.976 202 R CB -1.442 28.847 30.300 -0.018 0.000 0.870 202 R HN 0.538 nan 8.270 nan 0.000 0.445 203 G N 0.980 109.717 108.800 -0.105 0.000 2.404 203 G HA2 -0.179 3.802 3.960 0.035 0.000 0.215 203 G HA3 -0.179 3.802 3.960 0.035 0.000 0.215 203 G C 1.583 176.378 174.900 -0.175 0.000 1.174 203 G CA 0.203 45.234 45.100 -0.115 0.000 0.780 203 G HN 0.196 nan 8.290 nan 0.000 0.537 204 L N -0.208 120.818 121.223 -0.328 0.000 2.141 204 L HA 0.021 4.382 4.340 0.035 0.000 0.209 204 L C 2.652 179.302 176.870 -0.367 0.000 1.094 204 L CA 0.264 54.770 54.840 -0.557 0.000 0.763 204 L CB -0.336 40.938 42.059 -1.308 0.000 0.908 204 L HN 0.223 nan 8.230 nan 0.000 0.437 205 L N 0.312 121.434 121.223 -0.168 0.000 2.046 205 L HA -0.124 4.237 4.340 0.035 0.000 0.208 205 L C 2.620 179.511 176.870 0.035 0.000 1.077 205 L CA 2.034 56.918 54.840 0.074 0.000 0.747 205 L CB -0.684 41.446 42.059 0.118 0.000 0.896 205 L HN 0.123 nan 8.230 nan 0.000 0.432 206 A N -0.731 122.082 122.820 -0.011 0.000 1.930 206 A HA -0.195 4.146 4.320 0.035 0.000 0.217 206 A C 2.248 179.828 177.584 -0.007 0.000 1.175 206 A CA 2.106 54.141 52.037 -0.004 0.000 0.627 206 A CB -0.511 18.481 19.000 -0.014 0.000 0.815 206 A HN 0.548 nan 8.150 nan 0.000 0.443 207 M N -0.618 118.961 119.600 -0.034 0.000 2.156 207 M HA -0.084 4.417 4.480 0.035 0.000 0.264 207 M C 2.350 178.650 176.300 0.001 0.000 1.067 207 M CA 1.931 57.215 55.300 -0.026 0.000 1.131 207 M CB -0.366 32.200 32.600 -0.057 0.000 1.368 207 M HN 0.651 nan 8.290 nan 0.000 0.416 208 T N -3.536 111.029 114.554 0.018 0.000 3.040 208 T HA 0.271 4.643 4.350 0.035 0.000 0.252 208 T C 1.548 176.304 174.700 0.093 0.000 1.064 208 T CA 0.701 62.846 62.100 0.075 0.000 1.110 208 T CB 0.023 68.987 68.868 0.160 0.000 0.921 208 T HN 0.573 nan 8.240 nan 0.000 0.480 209 G N 2.173 111.032 108.800 0.097 0.000 2.168 209 G HA2 -0.292 3.689 3.960 0.035 0.000 0.257 209 G HA3 -0.292 3.689 3.960 0.035 0.000 0.257 209 G C 0.074 175.033 174.900 0.098 0.000 0.997 209 G CA 0.108 45.259 45.100 0.084 0.000 0.708 209 G HN 0.715 nan 8.290 nan 0.000 0.520 210 R N 0.527 121.123 120.500 0.161 0.000 2.298 210 R HA 0.447 4.808 4.340 0.035 0.000 0.310 210 R C 1.996 178.326 176.300 0.050 0.000 1.068 210 R CA 0.276 56.432 56.100 0.094 0.000 0.957 210 R CB 0.910 31.261 30.300 0.085 0.000 1.003 210 R HN 0.413 nan 8.270 nan 0.000 0.454 211 S N 2.615 118.310 115.700 -0.010 0.000 2.402 211 S HA -0.236 4.255 4.470 0.035 0.000 0.233 211 S C 1.436 175.989 174.600 -0.078 0.000 1.030 211 S CA 1.494 59.681 58.200 -0.022 0.000 1.003 211 S CB -0.204 62.977 63.200 -0.032 0.000 0.813 211 S HN 0.750 nan 8.310 nan 0.000 0.477 212 E N 1.018 121.092 120.200 -0.211 0.000 2.273 212 E HA -0.168 4.203 4.350 0.035 0.000 0.198 212 E C 1.126 177.507 176.600 -0.364 0.000 1.002 212 E CA 0.992 57.182 56.400 -0.351 0.000 0.828 212 E CB -0.722 28.645 29.700 -0.556 0.000 0.747 212 E HN 0.792 nan 8.360 nan 0.000 0.491 213 F N 1.039 120.997 119.950 0.012 0.000 2.727 213 F HA 0.179 4.728 4.527 0.037 0.000 0.302 213 F C 1.118 176.940 175.800 0.037 0.000 1.097 213 F CA -0.392 57.623 58.000 0.026 0.000 1.330 213 F CB 0.770 39.779 39.000 0.016 0.000 1.084 213 F HN -0.178 nan 8.300 nan 0.000 0.578 214 S N -0.097 115.690 115.700 0.145 0.000 2.442 214 S HA 0.513 5.005 4.470 0.035 0.000 0.297 214 S C 0.692 175.340 174.600 0.080 0.000 1.131 214 S CA 0.184 58.450 58.200 0.110 0.000 1.092 214 S CB 0.947 64.191 63.200 0.073 0.000 0.998 214 S HN 0.604 nan 8.310 nan 0.000 0.478 215 G N 4.262 113.118 108.800 0.093 0.000 2.147 215 G HA2 -0.201 3.780 3.960 0.035 0.000 0.244 215 G HA3 -0.201 3.780 3.960 0.035 0.000 0.244 215 G C 0.081 175.025 174.900 0.073 0.000 1.005 215 G CA 0.048 45.189 45.100 0.069 0.000 0.713 215 G HN 0.745 nan 8.290 nan 0.000 0.515 216 I N 0.194 120.850 120.570 0.143 0.000 2.618 216 I HA 0.359 4.550 4.170 0.035 0.000 0.284 216 I C 0.717 176.899 176.117 0.108 0.000 1.146 216 I CA 0.065 61.465 61.300 0.166 0.000 1.425 216 I CB 1.225 39.400 38.000 0.292 0.000 1.383 216 I HN 0.026 nan 8.210 nan 0.000 0.562 217 V N 8.468 128.329 119.914 -0.088 0.000 2.914 217 V HA 0.522 4.663 4.120 0.035 0.000 0.314 217 V C -2.302 173.513 176.094 -0.465 0.000 1.084 217 V CA -2.229 59.812 62.300 -0.430 0.000 0.963 217 V CB 2.469 34.126 31.823 -0.278 0.000 1.025 217 V HN 0.510 nan 8.190 nan 0.000 0.432 218 P HA 0.144 nan 4.420 nan 0.000 0.264 218 P C -0.579 176.646 177.300 -0.124 0.000 1.179 218 P CA 0.480 63.311 63.100 -0.448 0.000 0.763 218 P CB 0.302 31.670 31.700 -0.554 0.000 0.806 219 A N 3.509 126.352 122.820 0.038 0.000 2.366 219 A HA 0.285 4.626 4.320 0.035 0.000 0.249 219 A C 0.189 177.683 177.584 -0.149 0.000 1.084 219 A CA 0.189 52.205 52.037 -0.035 0.000 0.794 219 A CB 0.121 19.119 19.000 -0.004 0.000 1.034 219 A HN 0.342 nan 8.150 nan 0.000 0.491 220 K N 0.600 120.885 120.400 -0.190 0.000 2.323 220 K HA 0.540 4.881 4.320 0.035 0.000 0.259 220 K C 0.116 176.549 176.600 -0.279 0.000 0.947 220 K CA 0.265 56.434 56.287 -0.195 0.000 0.819 220 K CB 1.454 33.893 32.500 -0.102 0.000 1.109 220 K HN 1.633 nan 8.250 nan 0.000 0.429 221 A N 3.255 125.876 122.820 -0.330 0.000 2.415 221 A HA -0.149 4.193 4.320 0.035 0.000 0.292 221 A C -2.177 175.231 177.584 -0.294 0.000 1.452 221 A CA -0.225 51.655 52.037 -0.261 0.000 0.750 221 A CB -1.864 17.068 19.000 -0.113 0.000 1.099 221 A HN 0.402 nan 8.150 nan 0.000 0.391 222 P HA 0.252 nan 4.420 nan 0.000 0.269 222 P C 0.163 177.370 177.300 -0.155 0.000 1.215 222 P CA 0.150 63.065 63.100 -0.308 0.000 0.780 222 P CB 0.419 31.856 31.700 -0.440 0.000 0.898 223 R N 2.682 123.136 120.500 -0.077 0.000 2.233 223 R HA 0.436 4.797 4.340 0.035 0.000 0.334 223 R C -0.239 176.035 176.300 -0.043 0.000 1.037 223 R CA -0.381 55.694 56.100 -0.042 0.000 0.920 223 R CB 0.189 30.482 30.300 -0.012 0.000 1.137 223 R HN 0.476 nan 8.270 nan 0.000 0.492 224 I N 1.153 121.699 120.570 -0.040 0.000 2.392 224 I HA 0.371 4.562 4.170 0.035 0.000 0.295 224 I C 0.759 176.842 176.117 -0.057 0.000 0.985 224 I CA -0.656 60.618 61.300 -0.044 0.000 1.221 224 I CB 2.045 40.034 38.000 -0.018 0.000 1.366 224 I HN 0.573 nan 8.210 nan 0.000 0.467 225 G N 5.304 114.052 108.800 -0.087 0.000 2.502 225 G HA2 0.538 4.519 3.960 0.035 0.000 0.311 225 G HA3 0.538 4.519 3.960 0.035 0.000 0.311 225 G C -0.810 174.025 174.900 -0.107 0.000 1.270 225 G CA -0.333 44.707 45.100 -0.100 0.000 0.948 225 G HN 0.339 nan 8.290 nan 0.000 0.487 226 V N 3.298 123.158 119.914 -0.091 0.000 2.408 226 V HA 0.399 4.540 4.120 0.035 0.000 0.267 226 V C 0.417 176.447 176.094 -0.105 0.000 1.047 226 V CA -0.525 61.708 62.300 -0.113 0.000 0.937 226 V CB 0.983 32.743 31.823 -0.105 0.000 0.999 226 V HN 0.735 nan 8.190 nan 0.000 0.472 227 V N 3.433 123.274 119.914 -0.122 0.000 2.407 227 V HA 0.569 4.710 4.120 0.035 0.000 0.291 227 V C 0.549 176.542 176.094 -0.167 0.000 1.018 227 V CA -0.684 61.576 62.300 -0.067 0.000 0.842 227 V CB 1.380 33.244 31.823 0.068 0.000 0.996 227 V HN 0.744 nan 8.190 nan 0.000 0.426 228 R N 1.984 122.370 120.500 -0.189 0.000 2.317 228 R HA 0.233 4.595 4.340 0.035 0.000 0.208 228 R C 0.108 176.311 176.300 -0.163 0.000 0.914 228 R CA 0.076 56.010 56.100 -0.276 0.000 1.060 228 R CB 0.007 30.218 30.300 -0.148 0.000 1.015 228 R HN 0.943 nan 8.270 nan 0.000 0.498 229 Q N 0.523 120.141 119.800 -0.303 0.000 2.447 229 Q HA -0.222 4.139 4.340 0.035 0.000 0.348 229 Q C -0.166 175.240 176.000 -0.990 0.000 1.421 229 Q CA 0.445 55.670 55.803 -0.963 0.000 0.978 229 Q CB -0.816 27.526 28.738 -0.661 0.000 1.191 229 Q HN 0.322 nan 8.270 nan 0.000 0.371 230 E N 0.035 119.845 120.200 -0.650 0.000 2.118 230 E HA -0.196 4.176 4.350 0.035 0.000 0.195 230 E C 1.281 177.581 176.600 -0.499 0.000 0.992 230 E CA 1.971 58.146 56.400 -0.376 0.000 0.804 230 E CB -0.388 29.217 29.700 -0.159 0.000 0.741 230 E HN 0.798 nan 8.360 nan 0.000 0.458 231 F N -0.545 119.119 119.950 -0.477 0.000 2.373 231 F HA 0.056 4.602 4.527 0.032 0.000 0.300 231 F C 1.959 177.150 175.800 -1.016 0.000 1.080 231 F CA 0.667 58.288 58.000 -0.632 0.000 1.417 231 F CB -0.574 37.962 39.000 -0.773 0.000 1.070 231 F HN -0.005 nan 8.300 nan 0.000 0.546 232 A N 0.337 122.372 122.820 -1.308 0.000 2.208 232 A HA 0.547 4.888 4.320 0.035 0.000 0.209 232 A C 1.438 178.683 177.584 -0.565 0.000 1.161 232 A CA 0.648 51.943 52.037 -1.237 0.000 0.782 232 A CB -1.069 17.233 19.000 -1.164 0.000 0.816 232 A HN 0.954 nan 8.150 nan 0.000 0.477 233 G N -2.074 106.515 108.800 -0.352 0.000 2.422 233 G HA2 0.442 4.423 3.960 0.035 0.000 0.607 233 G HA3 0.442 4.423 3.960 0.035 0.000 0.607 233 G C -0.144 174.749 174.900 -0.012 0.000 1.270 233 G CA -0.389 44.634 45.100 -0.128 0.000 0.992 233 G HN 1.469 nan 8.290 nan 0.000 0.499 234 A N -0.762 122.070 122.820 0.020 0.000 2.362 234 A HA 0.702 5.043 4.320 0.035 0.000 0.276 234 A C 0.691 178.311 177.584 0.060 0.000 1.153 234 A CA 0.481 52.535 52.037 0.029 0.000 0.813 234 A CB 1.099 20.105 19.000 0.009 0.000 1.081 234 A HN 2.161 nan 8.150 nan 0.000 0.507 235 V N 2.628 122.528 119.914 -0.024 0.000 2.904 235 V HA 0.249 4.390 4.120 0.035 0.000 0.305 235 V C 0.448 176.431 176.094 -0.185 0.000 1.067 235 V CA -0.488 61.683 62.300 -0.214 0.000 1.044 235 V CB 1.364 32.727 31.823 -0.766 0.000 1.050 235 V HN 1.017 nan 8.190 nan 0.000 0.475 236 E N 5.094 125.172 120.200 -0.203 0.000 2.343 236 E HA 0.237 4.608 4.350 0.035 0.000 0.269 236 E C -1.779 174.729 176.600 -0.153 0.000 1.047 236 E CA -1.382 54.942 56.400 -0.127 0.000 0.874 236 E CB 1.227 30.878 29.700 -0.081 0.000 1.033 236 E HN 0.521 nan 8.360 nan 0.000 0.409 237 P HA -0.311 nan 4.420 nan 0.000 0.217 237 P C 0.966 178.219 177.300 -0.079 0.000 1.158 237 P CA 1.902 64.957 63.100 -0.075 0.000 0.887 237 P CB 0.133 31.805 31.700 -0.047 0.000 0.792 238 A N -0.329 122.446 122.820 -0.076 0.000 1.948 238 A HA -0.206 4.135 4.320 0.035 0.000 0.220 238 A C 2.331 179.871 177.584 -0.074 0.000 1.177 238 A CA 2.401 54.398 52.037 -0.065 0.000 0.636 238 A CB -1.627 17.336 19.000 -0.061 0.000 0.815 238 A HN 0.233 nan 8.150 nan 0.000 0.449 239 A N -0.491 122.247 122.820 -0.136 0.000 1.898 239 A HA -0.100 4.241 4.320 0.035 0.000 0.216 239 A C 1.973 179.525 177.584 -0.053 0.000 1.181 239 A CA 2.039 53.976 52.037 -0.167 0.000 0.620 239 A CB -0.423 18.299 19.000 -0.463 0.000 0.819 239 A HN 0.555 nan 8.150 nan 0.000 0.442 240 E N 0.199 120.347 120.200 -0.085 0.000 2.150 240 E HA -0.181 4.190 4.350 0.035 0.000 0.193 240 E C 2.043 178.672 176.600 0.049 0.000 0.985 240 E CA 1.618 58.067 56.400 0.082 0.000 0.814 240 E CB -0.362 29.351 29.700 0.022 0.000 0.752 240 E HN 0.707 nan 8.360 nan 0.000 0.466 241 Q N -0.576 119.224 119.800 0.001 0.000 2.096 241 Q HA -0.099 4.262 4.340 0.035 0.000 0.204 241 Q C 2.193 178.195 176.000 0.003 0.000 0.982 241 Q CA 1.434 57.235 55.803 -0.004 0.000 0.850 241 Q CB -0.385 28.342 28.738 -0.019 0.000 0.901 241 Q HN 0.463 nan 8.270 nan 0.000 0.422 242 G N 0.810 109.616 108.800 0.009 0.000 2.402 242 G HA2 -0.239 3.742 3.960 0.035 0.000 0.216 242 G HA3 -0.239 3.742 3.960 0.035 0.000 0.216 242 G C 1.360 176.271 174.900 0.018 0.000 1.162 242 G CA 0.535 45.640 45.100 0.010 0.000 0.777 242 G HN 0.233 nan 8.290 nan 0.000 0.539 243 L N 0.481 121.735 121.223 0.052 0.000 2.017 243 L HA -0.048 4.313 4.340 0.035 0.000 0.208 243 L C 2.868 179.732 176.870 -0.010 0.000 1.073 243 L CA 1.990 56.838 54.840 0.013 0.000 0.745 243 L CB -0.698 41.368 42.059 0.013 0.000 0.894 243 L HN 0.306 nan 8.230 nan 0.000 0.432 244 Q N -0.902 118.902 119.800 0.006 0.000 2.084 244 Q HA -0.174 4.187 4.340 0.035 0.000 0.202 244 Q C 2.246 178.240 176.000 -0.010 0.000 0.978 244 Q CA 1.578 57.379 55.803 -0.005 0.000 0.844 244 Q CB -0.337 28.402 28.738 0.001 0.000 0.898 244 Q HN 0.700 nan 8.270 nan 0.000 0.426 245 A N 1.085 123.899 122.820 -0.010 0.000 1.902 245 A HA -0.148 4.193 4.320 0.035 0.000 0.217 245 A C 2.287 179.858 177.584 -0.022 0.000 1.181 245 A CA 1.646 53.674 52.037 -0.016 0.000 0.623 245 A CB -0.767 18.223 19.000 -0.017 0.000 0.818 245 A HN 0.408 nan 8.150 nan 0.000 0.443 246 A N -0.066 122.740 122.820 -0.022 0.000 1.902 246 A HA -0.074 4.267 4.320 0.035 0.000 0.217 246 A C 2.130 179.702 177.584 -0.021 0.000 1.181 246 A CA 1.506 53.526 52.037 -0.028 0.000 0.623 246 A CB -0.604 18.379 19.000 -0.027 0.000 0.818 246 A HN 0.499 nan 8.150 nan 0.000 0.443 247 I N -0.536 120.023 120.570 -0.018 0.000 2.179 247 I HA -0.280 3.911 4.170 0.035 0.000 0.242 247 I C 2.578 178.695 176.117 -0.001 0.000 1.088 247 I CA 1.915 63.210 61.300 -0.008 0.000 1.357 247 I CB -0.287 37.702 38.000 -0.019 0.000 1.051 247 I HN 0.398 nan 8.210 nan 0.000 0.409 248 K N 1.347 121.742 120.400 -0.008 0.000 2.009 248 K HA -0.223 4.118 4.320 0.035 0.000 0.210 248 K C 2.228 178.822 176.600 -0.010 0.000 1.049 248 K CA 1.722 58.005 56.287 -0.007 0.000 0.929 248 K CB -0.166 32.328 32.500 -0.011 0.000 0.714 248 K HN 0.288 nan 8.250 nan 0.000 0.440 249 A N 1.011 123.815 122.820 -0.027 0.000 1.908 249 A HA -0.136 4.205 4.320 0.035 0.000 0.218 249 A C 2.328 179.873 177.584 -0.063 0.000 1.181 249 A CA 2.014 54.019 52.037 -0.054 0.000 0.627 249 A CB -0.845 18.108 19.000 -0.079 0.000 0.818 249 A HN 0.524 nan 8.150 nan 0.000 0.445 250 A N -0.215 122.588 122.820 -0.028 0.000 1.877 250 A HA -0.190 4.152 4.320 0.035 0.000 0.216 250 A C 1.930 179.602 177.584 0.147 0.000 1.186 250 A CA 1.706 53.785 52.037 0.070 0.000 0.620 250 A CB -0.604 18.488 19.000 0.153 0.000 0.822 250 A HN 0.635 nan 8.150 nan 0.000 0.443 251 E N -0.680 119.569 120.200 0.081 0.000 2.058 251 E HA -0.194 4.178 4.350 0.035 0.000 0.194 251 E C 2.229 178.867 176.600 0.064 0.000 0.997 251 E CA 1.023 57.465 56.400 0.070 0.000 0.801 251 E CB -0.161 29.560 29.700 0.035 0.000 0.746 251 E HN 0.301 nan 8.360 nan 0.000 0.450 252 R N 0.235 120.757 120.500 0.037 0.000 2.152 252 R HA -0.038 4.324 4.340 0.035 0.000 0.232 252 R C 1.894 178.219 176.300 0.041 0.000 1.117 252 R CA 1.043 57.158 56.100 0.025 0.000 0.981 252 R CB -0.610 29.691 30.300 0.001 0.000 0.870 252 R HN 0.144 nan 8.270 nan 0.000 0.451 253 A N -0.409 122.448 122.820 0.063 0.000 2.208 253 A HA 0.301 4.642 4.320 0.035 0.000 0.209 253 A C 1.343 179.077 177.584 0.251 0.000 1.161 253 A CA 0.977 53.081 52.037 0.111 0.000 0.782 253 A CB 0.045 19.007 19.000 -0.064 0.000 0.816 253 A HN 0.399 nan 8.150 nan 0.000 0.477 254 G N -2.423 106.493 108.800 0.194 0.000 2.168 254 G HA2 0.177 4.158 3.960 0.035 0.000 0.197 254 G HA3 0.177 4.158 3.960 0.035 0.000 0.197 254 G C 0.338 175.300 174.900 0.102 0.000 0.997 254 G CA 0.079 45.259 45.100 0.133 0.000 0.658 254 G HN 1.443 nan 8.290 nan 0.000 0.513 255 A N 0.462 123.393 122.820 0.184 0.000 2.340 255 A HA 0.734 5.075 4.320 0.035 0.000 0.268 255 A C 0.885 178.494 177.584 0.041 0.000 1.100 255 A CA 0.760 52.840 52.037 0.072 0.000 0.803 255 A CB 0.531 19.650 19.000 0.199 0.000 1.043 255 A HN 1.790 nan 8.150 nan 0.000 0.488 256 S N 1.278 116.976 115.700 -0.003 0.000 2.404 256 S HA 0.533 5.025 4.470 0.035 0.000 0.309 256 S C -0.423 174.175 174.600 -0.002 0.000 1.076 256 S CA -0.613 57.586 58.200 -0.002 0.000 1.095 256 S CB 0.454 63.646 63.200 -0.014 0.000 0.972 256 S HN 0.601 nan 8.310 nan 0.000 0.484 257 V N 4.486 124.403 119.914 0.005 0.000 2.483 257 V HA 0.660 4.801 4.120 0.035 0.000 0.295 257 V C -0.206 175.879 176.094 -0.014 0.000 1.035 257 V CA -0.640 61.657 62.300 -0.004 0.000 0.896 257 V CB 1.249 33.075 31.823 0.005 0.000 0.986 257 V HN 1.016 nan 8.190 nan 0.000 0.447 258 Q N 3.206 122.991 119.800 -0.025 0.000 2.320 258 Q HA 0.794 5.155 4.340 0.035 0.000 0.272 258 Q C -1.065 174.913 176.000 -0.036 0.000 1.023 258 Q CA -0.844 54.943 55.803 -0.026 0.000 0.855 258 Q CB 2.176 30.900 28.738 -0.023 0.000 1.367 258 Q HN 0.815 nan 8.270 nan 0.000 0.406 259 A N 4.191 126.992 122.820 -0.031 0.000 2.409 259 A HA 0.622 4.963 4.320 0.035 0.000 0.267 259 A C 0.029 177.598 177.584 -0.025 0.000 1.127 259 A CA -0.505 51.511 52.037 -0.035 0.000 0.795 259 A CB -0.198 18.784 19.000 -0.029 0.000 1.061 259 A HN 0.735 nan 8.150 nan 0.000 0.502 260 I N -0.882 119.673 120.570 -0.025 0.000 2.892 260 I HA 0.634 4.825 4.170 0.035 0.000 0.306 260 I C -1.124 175.007 176.117 0.023 0.000 1.078 260 I CA -1.067 60.227 61.300 -0.011 0.000 1.032 260 I CB 2.261 40.241 38.000 -0.033 0.000 1.229 260 I HN 0.336 nan 8.210 nan 0.000 0.435 261 D N 3.755 124.181 120.400 0.044 0.000 2.181 261 D HA 0.551 5.212 4.640 0.035 0.000 0.248 261 D C -0.571 175.803 176.300 0.123 0.000 1.020 261 D CA -0.230 53.832 54.000 0.104 0.000 0.891 261 D CB 2.751 43.605 40.800 0.090 0.000 1.187 261 D HN 0.410 nan 8.370 nan 0.000 0.443 262 L N 2.130 123.503 121.223 0.249 0.000 2.357 262 L HA 0.330 4.691 4.340 0.035 0.000 0.273 262 L C -2.107 174.803 176.870 0.066 0.000 1.080 262 L CA -1.749 53.224 54.840 0.221 0.000 0.803 262 L CB 0.905 43.186 42.059 0.369 0.000 1.174 262 L HN 0.047 nan 8.230 nan 0.000 0.443 263 P HA -0.047 nan 4.420 nan 0.000 0.267 263 P C 0.242 177.361 177.300 -0.303 0.000 1.200 263 P CA -0.061 62.965 63.100 -0.123 0.000 0.772 263 P CB 0.653 32.319 31.700 -0.056 0.000 0.855 264 E N 3.349 123.327 120.200 -0.370 0.000 2.160 264 E HA -0.229 4.142 4.350 0.035 0.000 0.195 264 E C 1.798 178.252 176.600 -0.244 0.000 0.991 264 E CA 2.028 58.161 56.400 -0.445 0.000 0.810 264 E CB -0.918 28.626 29.700 -0.260 0.000 0.742 264 E HN 0.439 nan 8.360 nan 0.000 0.466 265 A N -0.090 122.637 122.820 -0.156 0.000 1.978 265 A HA -0.135 4.207 4.320 0.035 0.000 0.220 265 A C 2.442 179.966 177.584 -0.100 0.000 1.170 265 A CA 1.625 53.602 52.037 -0.101 0.000 0.636 265 A CB -0.543 18.414 19.000 -0.071 0.000 0.810 265 A HN 0.211 nan 8.150 nan 0.000 0.448 266 V N -0.652 119.198 119.914 -0.106 0.000 2.407 266 V HA -0.225 3.916 4.120 0.035 0.000 0.245 266 V C 2.197 178.161 176.094 -0.216 0.000 1.041 266 V CA 1.881 64.114 62.300 -0.112 0.000 1.040 266 V CB -1.164 30.635 31.823 -0.040 0.000 0.671 266 V HN 0.719 nan 8.190 nan 0.000 0.455 267 H N -0.294 118.481 119.070 -0.491 0.000 2.352 267 H HA -0.141 4.435 4.556 0.034 0.000 0.299 267 H C 2.433 177.565 175.328 -0.325 0.000 1.097 267 H CA 1.294 56.878 56.048 -0.773 0.000 1.311 267 H CB 0.212 29.671 29.762 -0.506 0.000 1.377 267 H HN 0.382 nan 8.280 nan 0.000 0.504 268 E N 0.838 121.008 120.200 -0.050 0.000 2.110 268 E HA -0.119 4.252 4.350 0.035 0.000 0.193 268 E C 2.478 179.060 176.600 -0.030 0.000 0.988 268 E CA 0.808 57.197 56.400 -0.018 0.000 0.804 268 E CB -0.182 29.493 29.700 -0.042 0.000 0.745 268 E HN 0.453 nan 8.360 nan 0.000 0.458 269 A N 0.394 123.173 122.820 -0.068 0.000 1.933 269 A HA -0.180 4.161 4.320 0.035 0.000 0.218 269 A C 2.007 179.559 177.584 -0.053 0.000 1.175 269 A CA 1.365 53.356 52.037 -0.077 0.000 0.628 269 A CB -1.042 17.899 19.000 -0.099 0.000 0.814 269 A HN 0.459 nan 8.150 nan 0.000 0.444 270 W N 0.666 121.822 121.300 -0.240 0.000 2.358 270 W HA -0.186 4.495 4.660 0.035 0.000 0.303 270 W C 2.356 178.827 176.519 -0.081 0.000 1.208 270 W CA 1.976 59.207 57.345 -0.190 0.000 1.274 270 W CB -0.174 29.137 29.460 -0.249 0.000 1.138 270 W HN 0.296 nan 8.180 nan 0.000 0.515 271 R N 0.746 121.297 120.500 0.086 0.000 2.096 271 R HA -0.186 4.175 4.340 0.035 0.000 0.235 271 R C 1.828 178.009 176.300 -0.200 0.000 1.127 271 R CA 2.273 58.329 56.100 -0.072 0.000 0.968 271 R CB -0.716 29.663 30.300 0.133 0.000 0.861 271 R HN 0.413 nan 8.270 nan 0.000 0.440 272 I N -1.691 118.799 120.570 -0.133 0.000 3.793 272 I HA 0.025 4.216 4.170 0.035 0.000 0.315 272 I C 1.892 177.928 176.117 -0.135 0.000 1.275 272 I CA 0.455 61.680 61.300 -0.125 0.000 1.214 272 I CB -0.582 37.357 38.000 -0.103 0.000 1.018 272 I HN 0.113 nan 8.210 nan 0.000 0.439 273 H N 3.062 121.968 119.070 -0.274 0.000 2.353 273 H HA -0.063 4.514 4.556 0.035 0.000 0.298 273 H C -0.756 174.458 175.328 -0.189 0.000 1.103 273 H CA 2.447 58.347 56.048 -0.246 0.000 1.293 273 H CB -1.136 28.431 29.762 -0.326 0.000 1.372 273 H HN 0.225 nan 8.280 nan 0.000 0.501 274 P HA -0.136 nan 4.420 nan 0.000 0.218 274 P C 1.889 179.150 177.300 -0.066 0.000 1.148 274 P CA 1.010 64.081 63.100 -0.049 0.000 0.822 274 P CB -0.011 31.644 31.700 -0.076 0.000 0.784 275 I N -1.068 119.459 120.570 -0.071 0.000 2.202 275 I HA -0.183 4.009 4.170 0.035 0.000 0.242 275 I C 2.356 178.492 176.117 0.031 0.000 1.091 275 I CA 1.474 62.766 61.300 -0.014 0.000 1.368 275 I CB -1.380 36.602 38.000 -0.030 0.000 1.058 275 I HN -0.030 nan 8.210 nan 0.000 0.410 276 I N 0.373 120.916 120.570 -0.045 0.000 2.142 276 I HA -0.342 3.849 4.170 0.035 0.000 0.240 276 I C 2.766 178.830 176.117 -0.087 0.000 1.078 276 I CA 1.424 62.723 61.300 -0.001 0.000 1.343 276 I CB -0.470 37.428 38.000 -0.171 0.000 1.046 276 I HN 0.338 nan 8.210 nan 0.000 0.405 277 Q N 0.919 120.584 119.800 -0.224 0.000 2.030 277 Q HA -0.265 4.096 4.340 0.035 0.000 0.204 277 Q C 1.711 177.665 176.000 -0.077 0.000 0.986 277 Q CA 2.181 57.886 55.803 -0.164 0.000 0.843 277 Q CB 0.021 28.657 28.738 -0.171 0.000 0.904 277 Q HN 0.458 nan 8.270 nan 0.000 0.420 278 D N -0.383 119.996 120.400 -0.035 0.000 2.183 278 D HA -0.116 4.545 4.640 0.035 0.000 0.203 278 D C 1.564 177.824 176.300 -0.067 0.000 0.969 278 D CA 0.649 54.622 54.000 -0.044 0.000 0.842 278 D CB -0.306 40.504 40.800 0.017 0.000 0.957 278 D HN 0.269 nan 8.370 nan 0.000 0.484 279 F N 1.976 121.815 119.950 -0.186 0.000 2.113 279 F HA -0.105 4.443 4.527 0.035 0.000 0.297 279 F C 2.148 177.706 175.800 -0.403 0.000 1.103 279 F CA 1.345 59.179 58.000 -0.277 0.000 1.248 279 F CB 0.113 38.871 39.000 -0.403 0.000 0.999 279 F HN -0.149 nan 8.300 nan 0.000 0.475 280 E N 0.196 120.196 120.200 -0.333 0.000 2.150 280 E HA -0.168 4.203 4.350 0.035 0.000 0.193 280 E C 2.349 178.666 176.600 -0.472 0.000 0.985 280 E CA 0.795 56.836 56.400 -0.598 0.000 0.814 280 E CB -0.372 28.758 29.700 -0.950 0.000 0.752 280 E HN 0.508 nan 8.360 nan 0.000 0.466 281 A N 1.477 123.997 122.820 -0.500 0.000 1.940 281 A HA -0.230 4.111 4.320 0.035 0.000 0.219 281 A C 1.884 179.111 177.584 -0.595 0.000 1.176 281 A CA 1.398 53.008 52.037 -0.711 0.000 0.631 281 A CB -0.690 17.704 19.000 -1.011 0.000 0.814 281 A HN 0.279 nan 8.150 nan 0.000 0.446 282 H N -0.816 117.946 119.070 -0.514 0.000 2.387 282 H HA -0.047 4.530 4.556 0.035 0.000 0.299 282 H C 2.406 177.511 175.328 -0.371 0.000 1.090 282 H CA 1.867 57.606 56.048 -0.516 0.000 1.332 282 H CB 0.079 29.478 29.762 -0.605 0.000 1.386 282 H HN 0.348 nan 8.280 nan 0.000 0.516 283 R N 0.410 120.779 120.500 -0.219 0.000 2.075 283 R HA 0.063 4.424 4.340 0.035 0.000 0.226 283 R C 2.501 178.833 176.300 0.055 0.000 1.114 283 R CA 1.091 57.163 56.100 -0.046 0.000 0.972 283 R CB -0.570 29.808 30.300 0.131 0.000 0.869 283 R HN 0.233 nan 8.270 nan 0.000 0.437 284 A N 0.016 122.886 122.820 0.084 0.000 2.015 284 A HA -0.014 4.327 4.320 0.035 0.000 0.219 284 A C 1.363 178.932 177.584 -0.025 0.000 1.163 284 A CA 1.059 53.155 52.037 0.099 0.000 0.646 284 A CB -0.177 18.891 19.000 0.114 0.000 0.806 284 A HN 0.228 nan 8.150 nan 0.000 0.448 285 L N -1.095 120.044 121.223 -0.139 0.000 3.110 285 L HA 0.284 4.645 4.340 0.035 0.000 0.266 285 L C 2.016 178.862 176.870 -0.040 0.000 1.257 285 L CA 0.176 54.922 54.840 -0.157 0.000 1.038 285 L CB 0.222 42.066 42.059 -0.358 0.000 1.395 285 L HN 0.329 nan 8.230 nan 0.000 0.566 286 A N 0.392 123.228 122.820 0.026 0.000 1.883 286 A HA -0.247 4.094 4.320 0.035 0.000 0.217 286 A C 1.917 179.603 177.584 0.171 0.000 1.186 286 A CA 1.686 53.780 52.037 0.095 0.000 0.624 286 A CB -0.654 18.390 19.000 0.074 0.000 0.822 286 A HN 0.713 nan 8.150 nan 0.000 0.444 287 W N 0.992 122.300 121.300 0.014 0.000 2.335 287 W HA -0.192 4.489 4.660 0.035 0.000 0.311 287 W C 1.866 178.419 176.519 0.055 0.000 1.213 287 W CA 2.192 59.553 57.345 0.026 0.000 1.274 287 W CB -0.245 29.227 29.460 0.019 0.000 1.148 287 W HN 0.413 nan 8.180 nan 0.000 0.498 288 E N -0.569 119.690 120.200 0.097 0.000 2.077 288 E HA -0.221 4.150 4.350 0.035 0.000 0.193 288 E C 1.961 178.496 176.600 -0.108 0.000 0.989 288 E CA 1.856 58.189 56.400 -0.110 0.000 0.800 288 E CB -0.991 28.664 29.700 -0.075 0.000 0.746 288 E HN 0.343 nan 8.360 nan 0.000 0.452 289 F N 0.583 120.438 119.950 -0.158 0.000 2.186 289 F HA -0.127 4.422 4.527 0.036 0.000 0.299 289 F C 2.104 177.871 175.800 -0.056 0.000 1.090 289 F CA 1.171 59.125 58.000 -0.078 0.000 1.307 289 F CB -0.003 38.974 39.000 -0.038 0.000 1.019 289 F HN -0.108 nan 8.300 nan 0.000 0.489 290 S N -0.382 115.292 115.700 -0.044 0.000 2.406 290 S HA -0.066 4.425 4.470 0.035 0.000 0.224 290 S C 1.662 176.064 174.600 -0.331 0.000 1.030 290 S CA 1.071 59.174 58.200 -0.161 0.000 0.958 290 S CB -0.114 63.049 63.200 -0.062 0.000 0.811 290 S HN 0.402 nan 8.310 nan 0.000 0.489 291 E N 0.235 120.114 120.200 -0.535 0.000 2.389 291 E HA 0.112 4.483 4.350 0.035 0.000 0.199 291 E C 0.080 176.016 176.600 -1.106 0.000 0.978 291 E CA 0.565 56.467 56.400 -0.831 0.000 0.912 291 E CB 0.149 29.146 29.700 -1.173 0.000 0.907 291 E HN 0.528 nan 8.360 nan 0.000 0.494 292 H N -0.291 118.518 119.070 -0.436 0.000 2.767 292 H HA 0.100 4.677 4.556 0.035 0.000 0.235 292 H C 1.212 176.434 175.328 -0.177 0.000 1.256 292 H CA -0.227 55.647 56.048 -0.290 0.000 0.957 292 H CB 0.096 29.658 29.762 -0.334 0.000 2.117 292 H HN 0.204 nan 8.280 nan 0.000 0.602 293 H N 1.888 120.804 119.070 -0.256 0.000 2.265 293 H HA -0.146 4.431 4.556 0.035 0.000 0.293 293 H C 0.466 175.716 175.328 -0.129 0.000 1.089 293 H CA 2.104 57.983 56.048 -0.282 0.000 1.244 293 H CB 0.349 29.821 29.762 -0.484 0.000 1.355 293 H HN 0.292 nan 8.280 nan 0.000 0.485 294 D N 0.342 120.777 120.400 0.057 0.000 2.309 294 D HA -0.084 4.577 4.640 0.035 0.000 0.212 294 D C 1.821 178.122 176.300 0.002 0.000 0.968 294 D CA 0.733 54.758 54.000 0.042 0.000 0.882 294 D CB -0.273 40.568 40.800 0.069 0.000 0.918 294 D HN 0.634 nan 8.370 nan 0.000 0.503 295 E N -0.277 119.935 120.200 0.019 0.000 2.478 295 E HA 0.107 4.478 4.350 0.035 0.000 0.194 295 E C 0.470 177.121 176.600 0.084 0.000 1.045 295 E CA -0.130 56.303 56.400 0.055 0.000 0.868 295 E CB 0.589 30.337 29.700 0.081 0.000 0.885 295 E HN 0.282 nan 8.360 nan 0.000 0.505 296 I N 1.947 122.549 120.570 0.053 0.000 2.529 296 I HA 0.061 4.252 4.170 0.035 0.000 0.284 296 I C 0.598 176.768 176.117 0.088 0.000 1.082 296 I CA -0.701 60.679 61.300 0.133 0.000 1.406 296 I CB 0.798 38.829 38.000 0.053 0.000 1.405 296 I HN 0.008 nan 8.210 nan 0.000 0.548 297 A N 8.393 131.294 122.820 0.135 0.000 2.587 297 A HA 0.053 4.394 4.320 0.035 0.000 0.233 297 A C -1.479 176.141 177.584 0.059 0.000 1.049 297 A CA -0.633 51.452 52.037 0.080 0.000 0.754 297 A CB -0.440 18.606 19.000 0.078 0.000 0.977 297 A HN 0.606 nan 8.150 nan 0.000 0.509 298 P HA -0.260 nan 4.420 nan 0.000 0.218 298 P C 1.599 178.923 177.300 0.041 0.000 1.165 298 P CA 2.238 65.356 63.100 0.031 0.000 0.922 298 P CB -0.091 31.626 31.700 0.027 0.000 0.794 299 M N -2.434 117.194 119.600 0.047 0.000 2.132 299 M HA -0.112 4.389 4.480 0.035 0.000 0.263 299 M C 2.093 178.432 176.300 0.065 0.000 1.065 299 M CA 1.390 56.720 55.300 0.051 0.000 1.122 299 M CB -0.837 31.791 32.600 0.045 0.000 1.365 299 M HN -0.039 nan 8.290 nan 0.000 0.411 300 L N 0.401 121.675 121.223 0.085 0.000 2.072 300 L HA -0.089 4.272 4.340 0.035 0.000 0.205 300 L C 2.438 179.354 176.870 0.077 0.000 1.079 300 L CA 1.782 56.689 54.840 0.110 0.000 0.752 300 L CB -0.688 41.481 42.059 0.183 0.000 0.906 300 L HN 0.155 nan 8.230 nan 0.000 0.436 301 R N -0.492 120.043 120.500 0.059 0.000 2.091 301 R HA -0.163 4.198 4.340 0.035 0.000 0.238 301 R C 2.142 178.492 176.300 0.083 0.000 1.136 301 R CA 1.479 57.590 56.100 0.019 0.000 0.959 301 R CB -0.354 29.895 30.300 -0.085 0.000 0.856 301 R HN 0.533 nan 8.270 nan 0.000 0.437 302 A N 0.137 123.001 122.820 0.074 0.000 1.930 302 A HA -0.150 4.191 4.320 0.035 0.000 0.217 302 A C 2.139 179.778 177.584 0.091 0.000 1.175 302 A CA 1.753 53.844 52.037 0.089 0.000 0.627 302 A CB -0.560 18.480 19.000 0.066 0.000 0.815 302 A HN 0.582 nan 8.150 nan 0.000 0.443 303 S N 0.036 115.779 115.700 0.070 0.000 2.383 303 S HA -0.055 4.436 4.470 0.035 0.000 0.227 303 S C 1.889 176.512 174.600 0.038 0.000 1.026 303 S CA 1.325 59.558 58.200 0.056 0.000 0.981 303 S CB -0.689 62.545 63.200 0.057 0.000 0.818 303 S HN 0.427 nan 8.310 nan 0.000 0.472 304 L N 1.496 122.714 121.223 -0.008 0.000 2.027 304 L HA -0.085 4.276 4.340 0.035 0.000 0.206 304 L C 2.507 179.466 176.870 0.149 0.000 1.074 304 L CA 1.559 56.299 54.840 -0.168 0.000 0.745 304 L CB -0.735 41.106 42.059 -0.364 0.000 0.898 304 L HN 0.220 nan 8.230 nan 0.000 0.433 305 D N 0.324 120.896 120.400 0.287 0.000 2.149 305 D HA -0.177 4.484 4.640 0.035 0.000 0.198 305 D C 2.131 178.543 176.300 0.188 0.000 0.990 305 D CA 1.562 55.769 54.000 0.345 0.000 0.839 305 D CB -0.002 40.988 40.800 0.317 0.000 0.948 305 D HN 0.326 nan 8.370 nan 0.000 0.460 306 A N -0.017 122.883 122.820 0.134 0.000 2.119 306 A HA -0.033 4.308 4.320 0.035 0.000 0.216 306 A C 1.862 179.486 177.584 0.066 0.000 1.152 306 A CA 1.628 53.716 52.037 0.086 0.000 0.708 306 A CB -0.255 18.787 19.000 0.069 0.000 0.805 306 A HN 0.314 nan 8.150 nan 0.000 0.460 307 T N -2.759 111.852 114.554 0.096 0.000 3.129 307 T HA 0.229 4.600 4.350 0.035 0.000 0.267 307 T C 1.260 175.893 174.700 -0.111 0.000 1.018 307 T CA 0.526 62.663 62.100 0.061 0.000 0.903 307 T CB -0.350 68.585 68.868 0.112 0.000 1.067 307 T HN 0.542 nan 8.240 nan 0.000 0.549 308 V N -0.626 119.156 119.914 -0.220 0.000 2.594 308 V HA 0.149 4.291 4.120 0.035 0.000 0.253 308 V C 2.349 178.245 176.094 -0.330 0.000 1.069 308 V CA 1.784 63.752 62.300 -0.553 0.000 1.082 308 V CB -1.396 30.283 31.823 -0.241 0.000 0.680 308 V HN 0.500 nan 8.190 nan 0.000 0.469 309 G N -0.058 108.654 108.800 -0.147 0.000 2.920 309 G HA2 0.204 4.185 3.960 0.035 0.000 0.208 309 G HA3 0.204 4.185 3.960 0.035 0.000 0.208 309 G C 0.608 175.497 174.900 -0.019 0.000 1.159 309 G CA -0.391 44.666 45.100 -0.071 0.000 0.784 309 G HN 0.519 nan 8.290 nan 0.000 0.535 310 L N 2.564 123.786 121.223 -0.002 0.000 2.559 310 L HA 0.151 4.512 4.340 0.035 0.000 0.274 310 L C 1.182 178.193 176.870 0.234 0.000 1.205 310 L CA -0.119 54.795 54.840 0.123 0.000 0.907 310 L CB 0.345 42.531 42.059 0.212 0.000 1.153 310 L HN 0.148 nan 8.230 nan 0.000 0.490 311 T N 0.182 114.826 114.554 0.150 0.000 2.922 311 T HA 0.320 4.691 4.350 0.035 0.000 0.285 311 T C -1.905 172.801 174.700 0.010 0.000 1.005 311 T CA -2.029 60.153 62.100 0.137 0.000 1.061 311 T CB 1.795 70.693 68.868 0.050 0.000 1.007 311 T HN 0.283 nan 8.240 nan 0.000 0.502 312 P HA -0.060 nan 4.420 nan 0.000 0.218 312 P C 1.501 178.737 177.300 -0.106 0.000 1.148 312 P CA 0.940 63.964 63.100 -0.127 0.000 0.822 312 P CB 0.129 31.888 31.700 0.099 0.000 0.784 313 K N 0.722 121.092 120.400 -0.050 0.000 2.002 313 K HA -0.207 4.134 4.320 0.035 0.000 0.209 313 K C 2.113 178.661 176.600 -0.086 0.000 1.048 313 K CA 1.905 58.159 56.287 -0.055 0.000 0.930 313 K CB -0.286 32.198 32.500 -0.027 0.000 0.714 313 K HN 0.180 nan 8.250 nan 0.000 0.438 314 E N -0.636 119.519 120.200 -0.076 0.000 2.204 314 E HA -0.240 4.131 4.350 0.035 0.000 0.194 314 E C 2.049 178.577 176.600 -0.119 0.000 0.989 314 E CA 0.908 57.261 56.400 -0.078 0.000 0.824 314 E CB -0.554 29.121 29.700 -0.041 0.000 0.756 314 E HN 0.486 nan 8.360 nan 0.000 0.477 315 Y N 2.634 122.714 120.300 -0.367 0.000 2.163 315 Y HA -0.161 4.410 4.550 0.036 0.000 0.288 315 Y C 1.636 177.327 175.900 -0.349 0.000 1.136 315 Y CA 2.026 59.825 58.100 -0.503 0.000 1.147 315 Y CB -0.236 37.502 38.460 -1.204 0.000 0.987 315 Y HN -0.084 nan 8.280 nan 0.000 0.509 316 D N 0.140 120.277 120.400 -0.439 0.000 2.144 316 D HA -0.178 4.483 4.640 0.035 0.000 0.199 316 D C 2.015 178.127 176.300 -0.314 0.000 0.984 316 D CA 1.671 55.414 54.000 -0.428 0.000 0.834 316 D CB -0.290 40.385 40.800 -0.208 0.000 0.955 316 D HN 0.450 nan 8.370 nan 0.000 0.465 317 E N 1.007 121.075 120.200 -0.220 0.000 2.072 317 E HA -0.078 4.293 4.350 0.035 0.000 0.191 317 E C 1.883 178.376 176.600 -0.178 0.000 0.985 317 E CA 1.351 57.654 56.400 -0.161 0.000 0.801 317 E CB -0.351 29.282 29.700 -0.112 0.000 0.750 317 E HN 0.149 nan 8.360 nan 0.000 0.452 318 A N 0.827 123.522 122.820 -0.209 0.000 1.902 318 A HA -0.187 4.155 4.320 0.035 0.000 0.217 318 A C 2.235 179.679 177.584 -0.234 0.000 1.181 318 A CA 1.685 53.606 52.037 -0.194 0.000 0.623 318 A CB -0.486 18.409 19.000 -0.175 0.000 0.818 318 A HN 0.217 nan 8.150 nan 0.000 0.443 319 R N -0.648 119.645 120.500 -0.344 0.000 2.096 319 R HA -0.098 4.263 4.340 0.035 0.000 0.235 319 R C 2.419 178.591 176.300 -0.212 0.000 1.127 319 R CA 1.467 57.375 56.100 -0.320 0.000 0.968 319 R CB -0.298 29.733 30.300 -0.448 0.000 0.861 319 R HN 0.536 nan 8.270 nan 0.000 0.440 320 R N 0.429 120.814 120.500 -0.191 0.000 2.081 320 R HA -0.077 4.284 4.340 0.035 0.000 0.235 320 R C 2.288 178.520 176.300 -0.113 0.000 1.131 320 R CA 1.280 57.300 56.100 -0.133 0.000 0.960 320 R CB -0.391 29.840 30.300 -0.115 0.000 0.856 320 R HN 0.235 nan 8.270 nan 0.000 0.436 321 I N 0.353 120.852 120.570 -0.119 0.000 2.286 321 I HA -0.167 4.025 4.170 0.035 0.000 0.248 321 I C 2.561 178.618 176.117 -0.100 0.000 1.115 321 I CA 1.389 62.629 61.300 -0.099 0.000 1.392 321 I CB -0.661 37.282 38.000 -0.095 0.000 1.065 321 I HN 0.316 nan 8.210 nan 0.000 0.418 322 G N 0.713 109.440 108.800 -0.121 0.000 2.418 322 G HA2 -0.228 3.754 3.960 0.035 0.000 0.217 322 G HA3 -0.228 3.754 3.960 0.035 0.000 0.217 322 G C 1.817 176.657 174.900 -0.100 0.000 1.158 322 G CA 0.434 45.463 45.100 -0.118 0.000 0.771 322 G HN 0.288 nan 8.290 nan 0.000 0.545 323 R N -0.064 120.376 120.500 -0.099 0.000 2.081 323 R HA 0.016 4.377 4.340 0.035 0.000 0.235 323 R C 2.837 179.099 176.300 -0.062 0.000 1.131 323 R CA 1.116 57.167 56.100 -0.080 0.000 0.960 323 R CB -0.243 30.011 30.300 -0.077 0.000 0.856 323 R HN 0.283 nan 8.270 nan 0.000 0.436 324 R N -0.374 120.088 120.500 -0.062 0.000 2.096 324 R HA -0.077 4.285 4.340 0.035 0.000 0.235 324 R C 2.406 178.680 176.300 -0.042 0.000 1.127 324 R CA 1.304 57.375 56.100 -0.049 0.000 0.968 324 R CB -0.490 29.778 30.300 -0.053 0.000 0.861 324 R HN 0.329 nan 8.270 nan 0.000 0.440 325 G N 1.121 109.889 108.800 -0.052 0.000 2.421 325 G HA2 -0.268 3.713 3.960 0.035 0.000 0.216 325 G HA3 -0.268 3.713 3.960 0.035 0.000 0.216 325 G C 1.397 176.290 174.900 -0.012 0.000 1.171 325 G CA 0.470 45.544 45.100 -0.044 0.000 0.775 325 G HN 0.241 nan 8.290 nan 0.000 0.543 326 R N -0.110 120.378 120.500 -0.021 0.000 2.081 326 R HA -0.039 4.323 4.340 0.035 0.000 0.235 326 R C 2.656 178.969 176.300 0.022 0.000 1.131 326 R CA 1.314 57.415 56.100 0.001 0.000 0.960 326 R CB -0.355 29.913 30.300 -0.053 0.000 0.856 326 R HN 0.336 nan 8.270 nan 0.000 0.436 327 R N 1.479 121.979 120.500 -0.001 0.000 2.083 327 R HA -0.164 4.197 4.340 0.035 0.000 0.237 327 R C 1.661 177.981 176.300 0.033 0.000 1.137 327 R CA 1.818 57.924 56.100 0.010 0.000 0.951 327 R CB -0.012 30.283 30.300 -0.007 0.000 0.851 327 R HN 0.288 nan 8.270 nan 0.000 0.434 328 E N 0.134 120.350 120.200 0.026 0.000 2.285 328 E HA -0.134 4.237 4.350 0.035 0.000 0.194 328 E C 1.851 178.494 176.600 0.071 0.000 0.997 328 E CA 0.477 56.897 56.400 0.033 0.000 0.845 328 E CB 0.034 29.735 29.700 0.002 0.000 0.782 328 E HN 0.247 nan 8.360 nan 0.000 0.491 329 L N 0.755 122.043 121.223 0.108 0.000 2.093 329 L HA -0.012 4.349 4.340 0.035 0.000 0.208 329 L C 2.165 179.207 176.870 0.287 0.000 1.085 329 L CA 1.923 56.881 54.840 0.196 0.000 0.755 329 L CB -0.751 41.465 42.059 0.262 0.000 0.904 329 L HN 0.055 nan 8.230 nan 0.000 0.435 330 G N -0.872 108.079 108.800 0.252 0.000 2.475 330 G HA2 -0.276 3.705 3.960 0.035 0.000 0.220 330 G HA3 -0.276 3.705 3.960 0.035 0.000 0.220 330 G C 1.375 176.430 174.900 0.259 0.000 1.125 330 G CA 0.921 46.193 45.100 0.287 0.000 0.755 330 G HN 0.593 nan 8.290 nan 0.000 0.565 331 E N 0.077 120.371 120.200 0.157 0.000 2.153 331 E HA -0.074 4.298 4.350 0.035 0.000 0.194 331 E C 2.619 179.270 176.600 0.085 0.000 0.988 331 E CA 0.781 57.244 56.400 0.104 0.000 0.811 331 E CB -0.123 29.613 29.700 0.060 0.000 0.746 331 E HN 0.353 nan 8.360 nan 0.000 0.466 332 V N 0.727 120.677 119.914 0.060 0.000 2.407 332 V HA -0.221 3.920 4.120 0.035 0.000 0.248 332 V C 1.596 177.597 176.094 -0.154 0.000 1.055 332 V CA 1.509 63.761 62.300 -0.080 0.000 1.049 332 V CB -0.523 31.191 31.823 -0.181 0.000 0.662 332 V HN 0.215 nan 8.190 nan 0.000 0.455 333 F N 0.313 120.297 119.950 0.057 0.000 2.795 333 F HA 0.055 4.586 4.527 0.007 0.000 0.303 333 F C 2.043 177.866 175.800 0.038 0.000 1.186 333 F CA 0.424 58.451 58.000 0.046 0.000 1.415 333 F CB -0.508 38.526 39.000 0.058 0.000 1.106 333 F HN 0.255 nan 8.300 nan 0.000 0.558 334 E N -0.197 120.089 120.200 0.142 0.000 2.112 334 E HA -0.067 4.304 4.350 0.035 0.000 0.190 334 E C 2.469 179.107 176.600 0.065 0.000 0.979 334 E CA 0.935 57.395 56.400 0.099 0.000 0.814 334 E CB -0.232 29.509 29.700 0.068 0.000 0.762 334 E HN 0.460 nan 8.360 nan 0.000 0.460 335 G N 1.026 109.847 108.800 0.034 0.000 2.796 335 G HA2 0.089 4.070 3.960 0.035 0.000 0.210 335 G HA3 0.089 4.070 3.960 0.035 0.000 0.210 335 G C 0.495 175.401 174.900 0.010 0.000 1.146 335 G CA 0.326 45.435 45.100 0.014 0.000 0.779 335 G HN 0.146 nan 8.290 nan 0.000 0.535 336 V N -2.945 116.974 119.914 0.008 0.000 2.823 336 V HA 0.541 4.682 4.120 0.035 0.000 0.312 336 V C 0.050 176.203 176.094 0.098 0.000 1.072 336 V CA -0.836 61.466 62.300 0.004 0.000 0.937 336 V CB 2.169 33.945 31.823 -0.077 0.000 1.013 336 V HN -0.055 nan 8.190 nan 0.000 0.430 337 D N 1.657 122.106 120.400 0.082 0.000 2.137 337 D HA 0.066 4.727 4.640 0.035 0.000 0.202 337 D C 0.820 177.180 176.300 0.101 0.000 0.970 337 D CA 2.140 56.206 54.000 0.111 0.000 0.837 337 D CB 0.808 41.638 40.800 0.050 0.000 0.981 337 D HN 0.800 nan 8.370 nan 0.000 0.475 338 V N -2.138 117.793 119.914 0.028 0.000 3.114 338 V HA 0.531 4.673 4.120 0.035 0.000 0.308 338 V C -0.919 175.155 176.094 -0.033 0.000 1.168 338 V CA -1.143 61.191 62.300 0.057 0.000 1.015 338 V CB 2.404 34.174 31.823 -0.088 0.000 1.050 338 V HN -0.143 nan 8.190 nan 0.000 0.433 339 L N 2.433 123.618 121.223 -0.063 0.000 2.344 339 L HA 0.716 5.077 4.340 0.035 0.000 0.272 339 L C -0.881 175.877 176.870 -0.188 0.000 1.035 339 L CA -0.745 53.982 54.840 -0.188 0.000 0.807 339 L CB 1.765 43.645 42.059 -0.298 0.000 1.237 339 L HN 0.639 nan 8.230 nan 0.000 0.442 340 L N 1.521 122.635 121.223 -0.181 0.000 2.381 340 L HA 0.728 5.089 4.340 0.035 0.000 0.274 340 L C -0.388 176.347 176.870 -0.225 0.000 0.988 340 L CA 0.404 55.140 54.840 -0.174 0.000 0.824 340 L CB 1.977 43.965 42.059 -0.118 0.000 1.263 340 L HN 0.688 nan 8.230 nan 0.000 0.410 341 T N 2.225 116.632 114.554 -0.245 0.000 2.645 341 T HA 0.506 4.877 4.350 0.035 0.000 0.300 341 T C -1.074 173.465 174.700 -0.268 0.000 1.210 341 T CA -0.416 61.485 62.100 -0.333 0.000 1.034 341 T CB 0.362 69.115 68.868 -0.190 0.000 1.537 341 T HN 0.305 nan 8.240 nan 0.000 0.492 342 Y N 0.851 121.081 120.300 -0.117 0.000 2.379 342 Y HA 0.308 4.882 4.550 0.040 0.000 0.337 342 Y C 1.879 177.744 175.900 -0.059 0.000 1.238 342 Y CA -0.254 57.744 58.100 -0.170 0.000 1.405 342 Y CB 0.728 38.921 38.460 -0.445 0.000 1.310 342 Y HN 0.492 nan 8.280 nan 0.000 0.569 343 S N 0.541 116.312 115.700 0.119 0.000 2.502 343 S HA 0.454 4.945 4.470 0.035 0.000 0.215 343 S C 0.211 174.858 174.600 0.078 0.000 1.009 343 S CA 0.304 58.553 58.200 0.081 0.000 0.908 343 S CB 0.276 63.492 63.200 0.027 0.000 0.801 343 S HN 0.724 nan 8.310 nan 0.000 0.505 344 A N 0.847 123.714 122.820 0.079 0.000 2.586 344 A HA 0.649 4.991 4.320 0.035 0.000 0.290 344 A C -2.679 174.944 177.584 0.065 0.000 1.086 344 A CA -1.037 51.059 52.037 0.098 0.000 0.665 344 A CB -0.012 18.996 19.000 0.012 0.000 1.279 344 A HN -0.076 nan 8.150 nan 0.000 0.423 345 P HA 0.151 nan 4.420 nan 0.000 0.218 345 P C 0.885 178.156 177.300 -0.050 0.000 1.149 345 P CA 2.040 65.216 63.100 0.126 0.000 0.817 345 P CB 0.286 32.139 31.700 0.255 0.000 0.785 346 G N -2.295 106.537 108.800 0.054 0.000 2.485 346 G HA2 0.274 4.255 3.960 0.035 0.000 0.182 346 G HA3 0.274 4.255 3.960 0.035 0.000 0.182 346 G C -1.031 173.917 174.900 0.080 0.000 1.172 346 G CA -0.013 45.090 45.100 0.005 0.000 0.996 346 G HN 0.049 nan 8.290 nan 0.000 0.496 347 T N -0.434 114.110 114.554 -0.017 0.000 2.868 347 T HA 0.616 4.987 4.350 0.035 0.000 0.292 347 T C 0.811 175.332 174.700 -0.299 0.000 1.028 347 T CA 0.598 62.635 62.100 -0.106 0.000 1.059 347 T CB 1.240 70.017 68.868 -0.152 0.000 0.991 347 T HN 1.864 nan 8.240 nan 0.000 0.531 348 A N 3.334 125.782 122.820 -0.621 0.000 2.567 348 A HA 0.402 4.743 4.320 0.035 0.000 0.240 348 A C -2.118 175.263 177.584 -0.338 0.000 1.053 348 A CA -0.958 50.438 52.037 -1.069 0.000 0.755 348 A CB -1.010 17.532 19.000 -0.765 0.000 0.978 348 A HN 0.697 nan 8.150 nan 0.000 0.507 349 P HA 0.290 nan 4.420 nan 0.000 0.272 349 P C -0.076 177.237 177.300 0.021 0.000 1.223 349 P CA 0.168 63.251 63.100 -0.029 0.000 0.784 349 P CB 0.666 32.349 31.700 -0.028 0.000 0.923 350 A N 2.813 125.573 122.820 -0.101 0.000 2.462 350 A HA 0.062 4.403 4.320 0.035 0.000 0.243 350 A C 1.447 178.916 177.584 -0.191 0.000 1.076 350 A CA -0.017 51.780 52.037 -0.400 0.000 0.773 350 A CB 0.040 18.803 19.000 -0.396 0.000 1.010 350 A HN 0.442 nan 8.150 nan 0.000 0.493 351 K N 1.957 122.249 120.400 -0.181 0.000 2.113 351 K HA -0.221 4.120 4.320 0.035 0.000 0.208 351 K C 2.127 178.682 176.600 -0.074 0.000 1.047 351 K CA 1.676 57.909 56.287 -0.091 0.000 0.928 351 K CB -0.755 31.699 32.500 -0.076 0.000 0.716 351 K HN 0.834 nan 8.250 nan 0.000 0.446 352 A N 1.283 124.047 122.820 -0.093 0.000 2.024 352 A HA -0.129 4.212 4.320 0.035 0.000 0.220 352 A C 2.154 179.711 177.584 -0.045 0.000 1.164 352 A CA 1.153 53.151 52.037 -0.065 0.000 0.643 352 A CB -0.581 18.377 19.000 -0.071 0.000 0.806 352 A HN 0.234 nan 8.150 nan 0.000 0.451 353 L N -1.613 119.582 121.223 -0.047 0.000 2.465 353 L HA 0.077 4.438 4.340 0.035 0.000 0.224 353 L C 1.602 178.467 176.870 -0.009 0.000 1.145 353 L CA 0.358 55.184 54.840 -0.023 0.000 0.834 353 L CB -0.571 41.477 42.059 -0.018 0.000 0.944 353 L HN 0.547 nan 8.230 nan 0.000 0.451 354 A N 0.482 123.294 122.820 -0.013 0.000 2.687 354 A HA -0.203 4.138 4.320 0.035 0.000 0.299 354 A C 0.534 178.126 177.584 0.013 0.000 1.497 354 A CA 0.932 52.968 52.037 -0.002 0.000 0.751 354 A CB -1.755 17.245 19.000 -0.001 0.000 1.048 354 A HN 0.406 nan 8.150 nan 0.000 0.464 355 S N -1.190 114.522 115.700 0.021 0.000 2.548 355 S HA 0.665 5.156 4.470 0.035 0.000 0.276 355 S C 0.881 175.524 174.600 0.071 0.000 1.129 355 S CA 0.647 58.873 58.200 0.044 0.000 0.931 355 S CB 1.519 64.748 63.200 0.048 0.000 1.068 355 S HN 1.521 nan 8.310 nan 0.000 0.480 356 T N 0.832 115.442 114.554 0.093 0.000 3.129 356 T HA 0.532 4.903 4.350 0.035 0.000 0.251 356 T C 1.062 175.918 174.700 0.260 0.000 1.117 356 T CA 0.447 62.637 62.100 0.149 0.000 1.034 356 T CB -0.731 68.199 68.868 0.102 0.000 0.968 356 T HN 1.831 nan 8.240 nan 0.000 0.526 357 G N 0.899 109.826 108.800 0.212 0.000 2.650 357 G HA2 0.028 4.009 3.960 0.035 0.000 0.686 357 G HA3 0.028 4.009 3.960 0.035 0.000 0.686 357 G C -1.344 173.649 174.900 0.154 0.000 1.205 357 G CA -0.597 44.664 45.100 0.268 0.000 0.781 357 G HN 0.428 nan 8.290 nan 0.000 0.648 358 D N 1.244 121.730 120.400 0.144 0.000 2.277 358 D HA 0.528 5.189 4.640 0.035 0.000 0.249 358 D C -1.239 175.107 176.300 0.075 0.000 1.134 358 D CA -2.085 51.967 54.000 0.088 0.000 0.863 358 D CB 1.562 42.410 40.800 0.081 0.000 1.143 358 D HN 0.061 nan 8.370 nan 0.000 0.458 359 P HA 0.091 nan 4.420 nan 0.000 0.255 359 P C 0.880 178.187 177.300 0.012 0.000 1.301 359 P CA 0.057 63.166 63.100 0.014 0.000 0.817 359 P CB -0.015 31.664 31.700 -0.035 0.000 1.259 360 R N -0.862 119.638 120.500 -0.000 0.000 2.159 360 R HA -0.165 4.196 4.340 0.035 0.000 0.237 360 R C 0.806 177.113 176.300 0.010 0.000 1.131 360 R CA 1.583 57.699 56.100 0.026 0.000 0.982 360 R CB -1.382 28.888 30.300 -0.050 0.000 0.868 360 R HN 0.234 nan 8.270 nan 0.000 0.453 361 Y N 0.497 120.928 120.300 0.218 0.000 2.466 361 Y HA 0.230 4.800 4.550 0.034 0.000 0.272 361 Y C 1.410 177.501 175.900 0.317 0.000 1.169 361 Y CA -0.113 58.132 58.100 0.242 0.000 1.285 361 Y CB 0.259 38.851 38.460 0.220 0.000 1.078 361 Y HN 0.182 nan 8.280 nan 0.000 0.523 362 N N -0.027 118.862 118.700 0.315 0.000 2.564 362 N HA -0.020 4.741 4.740 0.035 0.000 0.202 362 N C 1.956 177.558 175.510 0.154 0.000 1.052 362 N CA 0.389 53.617 53.050 0.296 0.000 0.872 362 N CB -0.221 38.362 38.487 0.161 0.000 1.303 362 N HN 0.364 nan 8.380 nan 0.000 0.440 363 R N 1.568 122.020 120.500 -0.080 0.000 2.119 363 R HA -0.125 4.236 4.340 0.035 0.000 0.246 363 R C 2.044 178.153 176.300 -0.318 0.000 1.146 363 R CA 1.292 57.123 56.100 -0.449 0.000 0.962 363 R CB -0.906 28.761 30.300 -1.055 0.000 0.863 363 R HN 0.097 nan 8.270 nan 0.000 0.442 364 L N 0.784 121.867 121.223 -0.233 0.000 2.013 364 L HA -0.125 4.236 4.340 0.035 0.000 0.212 364 L C 1.992 178.634 176.870 -0.381 0.000 1.073 364 L CA 1.755 56.383 54.840 -0.354 0.000 0.753 364 L CB -0.661 41.048 42.059 -0.583 0.000 0.890 364 L HN 0.316 nan 8.230 nan 0.000 0.432 365 W N -0.745 120.649 121.300 0.156 0.000 2.392 365 W HA -0.113 4.571 4.660 0.040 0.000 0.279 365 W C 2.352 178.941 176.519 0.117 0.000 1.225 365 W CA 1.017 58.448 57.345 0.144 0.000 1.233 365 W CB -1.049 28.497 29.460 0.144 0.000 1.122 365 W HN 0.071 nan 8.180 nan 0.000 0.561 366 T N 1.017 115.704 114.554 0.221 0.000 2.857 366 T HA -0.164 4.207 4.350 0.035 0.000 0.266 366 T C 1.733 176.463 174.700 0.050 0.000 1.048 366 T CA 1.146 63.344 62.100 0.164 0.000 1.139 366 T CB -0.438 68.525 68.868 0.157 0.000 0.874 366 T HN 0.001 nan 8.240 nan 0.000 0.455 367 L N 0.640 121.889 121.223 0.043 0.000 2.131 367 L HA 0.148 4.509 4.340 0.035 0.000 0.206 367 L C 2.076 178.895 176.870 -0.085 0.000 1.087 367 L CA 1.506 56.306 54.840 -0.066 0.000 0.767 367 L CB -0.593 41.459 42.059 -0.013 0.000 0.917 367 L HN 0.109 nan 8.230 nan 0.000 0.441 368 M N -0.754 118.858 119.600 0.019 0.000 2.254 368 M HA 0.125 4.626 4.480 0.035 0.000 0.265 368 M C 1.881 178.260 176.300 0.131 0.000 1.066 368 M CA 1.236 56.584 55.300 0.079 0.000 1.123 368 M CB -1.483 31.247 32.600 0.217 0.000 1.388 368 M HN 0.494 nan 8.290 nan 0.000 0.425 369 G N 0.435 109.363 108.800 0.215 0.000 2.195 369 G HA2 -0.244 3.738 3.960 0.035 0.000 0.246 369 G HA3 -0.244 3.738 3.960 0.035 0.000 0.246 369 G C 0.093 175.327 174.900 0.557 0.000 0.984 369 G CA 0.302 45.637 45.100 0.391 0.000 0.633 369 G HN 0.482 nan 8.290 nan 0.000 0.525 370 N N 2.504 121.492 118.700 0.479 0.000 2.374 370 N HA 0.416 5.177 4.740 0.035 0.000 0.241 370 N C -2.080 173.552 175.510 0.205 0.000 1.262 370 N CA -0.207 53.050 53.050 0.345 0.000 0.880 370 N CB 0.572 39.246 38.487 0.313 0.000 1.105 370 N HN 0.260 nan 8.380 nan 0.000 0.438 371 P HA 0.145 nan 4.420 nan 0.000 0.276 371 P C -0.766 176.549 177.300 0.025 0.000 1.230 371 P CA -0.189 62.934 63.100 0.039 0.000 0.776 371 P CB 0.488 32.185 31.700 -0.006 0.000 0.888 372 C N 3.260 122.573 119.300 0.021 0.000 2.455 372 C HA 0.607 5.089 4.460 0.035 0.000 0.320 372 C C 0.014 174.981 174.990 -0.039 0.000 1.226 372 C CA -0.434 58.572 59.018 -0.020 0.000 1.569 372 C CB 1.606 29.353 27.740 0.013 0.000 2.200 372 C HN 0.350 nan 8.230 nan 0.000 0.491 373 V N 3.558 123.441 119.914 -0.052 0.000 2.577 373 V HA 0.437 4.578 4.120 0.035 0.000 0.303 373 V C -0.269 175.795 176.094 -0.051 0.000 1.042 373 V CA -0.529 61.739 62.300 -0.052 0.000 0.872 373 V CB 1.727 33.533 31.823 -0.028 0.000 0.998 373 V HN 0.893 nan 8.190 nan 0.000 0.423 374 N N 3.215 121.881 118.700 -0.056 0.000 2.472 374 N HA 0.421 5.182 4.740 0.035 0.000 0.277 374 N C -1.303 174.192 175.510 -0.026 0.000 1.081 374 N CA -0.179 52.849 53.050 -0.036 0.000 0.973 374 N CB 1.830 40.300 38.487 -0.028 0.000 1.105 374 N HN 0.435 nan 8.380 nan 0.000 0.470 375 V N 5.553 125.456 119.914 -0.018 0.000 2.350 375 V HA 0.333 4.474 4.120 0.035 0.000 0.285 375 V C -2.177 173.911 176.094 -0.011 0.000 1.014 375 V CA -1.778 60.514 62.300 -0.013 0.000 0.831 375 V CB 1.436 33.255 31.823 -0.007 0.000 1.000 375 V HN 0.677 nan 8.190 nan 0.000 0.433 376 P HA 0.111 nan 4.420 nan 0.000 0.265 376 P C 0.411 177.700 177.300 -0.019 0.000 1.193 376 P CA 0.426 63.520 63.100 -0.011 0.000 0.765 376 P CB 1.153 32.848 31.700 -0.007 0.000 0.823 377 V N 3.078 122.979 119.914 -0.022 0.000 2.840 377 V HA 0.201 4.342 4.120 0.035 0.000 0.234 377 V C 0.641 176.717 176.094 -0.030 0.000 1.159 377 V CA 1.037 63.322 62.300 -0.025 0.000 1.194 377 V CB -0.480 31.331 31.823 -0.019 0.000 0.971 377 V HN 0.451 nan 8.190 nan 0.000 0.494 378 L N -2.290 118.911 121.223 -0.036 0.000 2.947 378 L HA 0.698 5.059 4.340 0.035 0.000 0.272 378 L C -1.277 175.554 176.870 -0.064 0.000 1.071 378 L CA -1.053 53.761 54.840 -0.043 0.000 0.987 378 L CB 1.448 43.486 42.059 -0.034 0.000 1.577 378 L HN -0.089 nan 8.230 nan 0.000 0.373 379 K N -0.082 120.278 120.400 -0.066 0.000 2.426 379 K HA 0.859 5.201 4.320 0.035 0.000 0.251 379 K C -1.713 174.845 176.600 -0.070 0.000 0.941 379 K CA -0.927 55.307 56.287 -0.088 0.000 0.808 379 K CB 2.944 35.385 32.500 -0.099 0.000 1.265 379 K HN 0.412 nan 8.250 nan 0.000 0.432 380 V N 1.414 121.279 119.914 -0.081 0.000 2.443 380 V HA 0.413 4.554 4.120 0.035 0.000 0.293 380 V C 0.747 176.794 176.094 -0.079 0.000 1.021 380 V CA -0.268 61.991 62.300 -0.068 0.000 0.848 380 V CB 1.132 32.918 31.823 -0.062 0.000 0.998 380 V HN 1.075 nan 8.190 nan 0.000 0.424 381 G N 3.558 112.323 108.800 -0.058 0.000 2.179 381 G HA2 0.020 4.001 3.960 0.035 0.000 0.257 381 G HA3 0.020 4.001 3.960 0.035 0.000 0.257 381 G C 1.170 176.029 174.900 -0.068 0.000 1.010 381 G CA 0.792 45.860 45.100 -0.054 0.000 0.736 381 G HN 2.346 nan 8.290 nan 0.000 0.513 382 G N -2.366 106.394 108.800 -0.067 0.000 2.176 382 G HA2 -0.127 3.854 3.960 0.035 0.000 0.253 382 G HA3 -0.127 3.854 3.960 0.035 0.000 0.253 382 G C 0.166 175.001 174.900 -0.108 0.000 0.979 382 G CA 0.460 45.525 45.100 -0.058 0.000 0.641 382 G HN 1.240 nan 8.290 nan 0.000 0.530 383 L N 0.985 122.107 121.223 -0.169 0.000 2.296 383 L HA 0.460 4.821 4.340 0.035 0.000 0.286 383 L C -2.006 174.739 176.870 -0.209 0.000 1.023 383 L CA -1.907 52.795 54.840 -0.229 0.000 0.812 383 L CB 1.177 43.045 42.059 -0.319 0.000 1.223 383 L HN -0.149 nan 8.230 nan 0.000 0.421 384 P HA 0.147 nan 4.420 nan 0.000 0.267 384 P C -0.653 176.604 177.300 -0.073 0.000 1.201 384 P CA 0.177 63.153 63.100 -0.207 0.000 0.775 384 P CB 0.749 32.278 31.700 -0.285 0.000 0.854 385 I N 1.498 122.040 120.570 -0.047 0.000 2.571 385 I HA 0.490 4.681 4.170 0.035 0.000 0.289 385 I C 0.477 176.594 176.117 -0.001 0.000 1.115 385 I CA -0.118 61.179 61.300 -0.004 0.000 1.045 385 I CB 1.711 39.700 38.000 -0.019 0.000 1.238 385 I HN 0.442 nan 8.210 nan 0.000 0.424 386 G N 4.715 113.527 108.800 0.020 0.000 2.816 386 G HA2 0.804 4.785 3.960 0.035 0.000 0.288 386 G HA3 0.804 4.785 3.960 0.035 0.000 0.288 386 G C -0.988 173.923 174.900 0.018 0.000 1.334 386 G CA -0.547 44.560 45.100 0.011 0.000 0.978 386 G HN 0.472 nan 8.290 nan 0.000 0.493 387 V N -2.472 117.443 119.914 0.002 0.000 2.960 387 V HA 0.780 4.921 4.120 0.035 0.000 0.315 387 V C -0.554 175.522 176.094 -0.030 0.000 1.087 387 V CA -1.074 61.219 62.300 -0.011 0.000 0.982 387 V CB 1.653 33.457 31.823 -0.030 0.000 1.039 387 V HN 0.828 nan 8.190 nan 0.000 0.437 388 Q N 1.546 121.313 119.800 -0.057 0.000 2.325 388 Q HA 0.664 5.025 4.340 0.035 0.000 0.262 388 Q C -1.564 174.357 176.000 -0.132 0.000 0.968 388 Q CA -0.585 55.168 55.803 -0.084 0.000 0.877 388 Q CB 1.998 30.688 28.738 -0.080 0.000 1.253 388 Q HN 0.807 nan 8.270 nan 0.000 0.448 389 V N 6.329 126.180 119.914 -0.105 0.000 2.407 389 V HA 0.449 4.590 4.120 0.035 0.000 0.278 389 V C -0.148 175.867 176.094 -0.133 0.000 1.037 389 V CA -0.397 61.841 62.300 -0.102 0.000 0.900 389 V CB 1.209 33.007 31.823 -0.042 0.000 0.983 389 V HN 0.716 nan 8.190 nan 0.000 0.459 390 I N 4.098 124.573 120.570 -0.159 0.000 2.466 390 I HA 0.761 4.952 4.170 0.035 0.000 0.289 390 I C 0.199 176.333 176.117 0.028 0.000 1.026 390 I CA -0.426 60.791 61.300 -0.138 0.000 1.078 390 I CB 1.926 39.695 38.000 -0.384 0.000 1.249 390 I HN 0.676 nan 8.210 nan 0.000 0.429 391 A N 5.962 128.770 122.820 -0.020 0.000 2.309 391 A HA 0.702 5.043 4.320 0.035 0.000 0.317 391 A C -0.118 177.189 177.584 -0.462 0.000 1.134 391 A CA -0.724 51.242 52.037 -0.117 0.000 0.866 391 A CB 1.146 20.074 19.000 -0.121 0.000 1.329 391 A HN 0.790 nan 8.150 nan 0.000 0.477 392 R N -0.289 119.695 120.500 -0.861 0.000 2.734 392 R HA 0.121 4.482 4.340 0.035 0.000 0.266 392 R C -0.642 175.480 176.300 -0.296 0.000 1.044 392 R CA -0.216 55.311 56.100 -0.955 0.000 1.128 392 R CB 0.081 29.983 30.300 -0.664 0.000 1.010 392 R HN 0.599 nan 8.270 nan 0.000 0.461 393 F N 2.876 122.683 119.950 -0.238 0.000 2.608 393 F HA 0.127 4.673 4.527 0.032 0.000 0.380 393 F C 1.280 177.051 175.800 -0.049 0.000 1.083 393 F CA 2.036 59.998 58.000 -0.063 0.000 1.266 393 F CB 0.500 39.504 39.000 0.007 0.000 1.076 393 F HN 0.840 nan 8.300 nan 0.000 0.574 394 G N 4.071 112.466 108.800 -0.676 0.000 2.199 394 G HA2 -0.322 3.659 3.960 0.035 0.000 0.254 394 G HA3 -0.322 3.659 3.960 0.035 0.000 0.254 394 G C 0.501 175.264 174.900 -0.228 0.000 0.982 394 G CA 0.176 45.007 45.100 -0.448 0.000 0.632 394 G HN 0.679 nan 8.290 nan 0.000 0.529 395 N N 1.131 119.727 118.700 -0.172 0.000 2.714 395 N HA 0.244 5.005 4.740 0.035 0.000 0.298 395 N C 0.358 175.844 175.510 -0.040 0.000 1.298 395 N CA 0.277 53.273 53.050 -0.091 0.000 1.007 395 N CB 0.281 38.739 38.487 -0.049 0.000 1.318 395 N HN 0.325 nan 8.380 nan 0.000 0.516 396 D N 1.485 121.861 120.400 -0.039 0.000 2.123 396 D HA -0.162 4.500 4.640 0.035 0.000 0.196 396 D C 2.058 178.447 176.300 0.148 0.000 0.992 396 D CA 1.051 55.099 54.000 0.081 0.000 0.833 396 D CB 0.108 41.042 40.800 0.223 0.000 0.954 396 D HN 0.340 nan 8.370 nan 0.000 0.455 397 A N 0.136 122.990 122.820 0.057 0.000 1.865 397 A HA -0.296 4.045 4.320 0.035 0.000 0.217 397 A C 2.050 179.728 177.584 0.158 0.000 1.191 397 A CA 1.978 54.062 52.037 0.078 0.000 0.623 397 A CB -1.144 17.792 19.000 -0.106 0.000 0.826 397 A HN 0.474 nan 8.150 nan 0.000 0.444 398 H N -0.877 118.192 119.070 -0.003 0.000 2.421 398 H HA -0.022 4.531 4.556 -0.006 0.000 0.298 398 H C 2.318 177.669 175.328 0.039 0.000 1.087 398 H CA 0.808 56.861 56.048 0.008 0.000 1.330 398 H CB 0.022 29.771 29.762 -0.023 0.000 1.388 398 H HN 0.503 nan 8.280 nan 0.000 0.526 399 A N 0.792 123.668 122.820 0.094 0.000 1.902 399 A HA -0.139 4.202 4.320 0.035 0.000 0.217 399 A C 2.444 180.079 177.584 0.085 0.000 1.181 399 A CA 1.219 53.270 52.037 0.023 0.000 0.623 399 A CB -0.702 18.306 19.000 0.014 0.000 0.818 399 A HN 0.410 nan 8.150 nan 0.000 0.443 400 L N -0.916 120.393 121.223 0.143 0.000 2.093 400 L HA -0.137 4.224 4.340 0.035 0.000 0.208 400 L C 3.096 180.130 176.870 0.273 0.000 1.085 400 L CA 0.889 55.835 54.840 0.176 0.000 0.755 400 L CB -0.555 41.623 42.059 0.197 0.000 0.904 400 L HN 0.429 nan 8.230 nan 0.000 0.435 401 A N -0.226 122.764 122.820 0.283 0.000 1.883 401 A HA -0.214 4.127 4.320 0.035 0.000 0.217 401 A C 2.367 180.130 177.584 0.299 0.000 1.186 401 A CA 2.494 54.713 52.037 0.302 0.000 0.624 401 A CB -0.939 18.208 19.000 0.245 0.000 0.822 401 A HN 0.383 nan 8.150 nan 0.000 0.444 402 T N 0.017 114.707 114.554 0.228 0.000 2.857 402 T HA 0.111 4.482 4.350 0.035 0.000 0.266 402 T C 2.188 177.051 174.700 0.272 0.000 1.048 402 T CA 1.216 63.433 62.100 0.195 0.000 1.139 402 T CB -0.349 68.522 68.868 0.005 0.000 0.874 402 T HN 0.582 nan 8.240 nan 0.000 0.455 403 A N 1.064 124.007 122.820 0.205 0.000 1.933 403 A HA -0.108 4.233 4.320 0.035 0.000 0.218 403 A C 2.094 179.819 177.584 0.236 0.000 1.175 403 A CA 1.110 53.244 52.037 0.163 0.000 0.628 403 A CB -0.885 18.169 19.000 0.090 0.000 0.814 403 A HN 0.622 nan 8.150 nan 0.000 0.444 404 W N 0.110 121.466 121.300 0.093 0.000 2.354 404 W HA -0.206 4.476 4.660 0.036 0.000 0.315 404 W C 1.974 178.548 176.519 0.092 0.000 1.206 404 W CA 1.424 58.817 57.345 0.080 0.000 1.290 404 W CB -1.207 28.309 29.460 0.093 0.000 1.152 404 W HN 0.462 nan 8.180 nan 0.000 0.489 405 F N 1.005 121.110 119.950 0.258 0.000 2.154 405 F HA -0.267 4.300 4.527 0.065 0.000 0.301 405 F C 2.310 178.172 175.800 0.105 0.000 1.087 405 F CA 2.358 60.423 58.000 0.108 0.000 1.274 405 F CB -0.952 38.081 39.000 0.055 0.000 1.009 405 F HN -0.104 nan 8.300 nan 0.000 0.485 406 L N 0.109 121.310 121.223 -0.036 0.000 2.109 406 L HA -0.153 4.208 4.340 0.035 0.000 0.207 406 L C 2.320 179.114 176.870 -0.126 0.000 1.086 406 L CA 1.578 56.313 54.840 -0.176 0.000 0.760 406 L CB -0.505 41.569 42.059 0.024 0.000 0.910 406 L HN 0.198 nan 8.230 nan 0.000 0.437 407 E N -0.168 120.030 120.200 -0.003 0.000 2.051 407 E HA -0.247 4.124 4.350 0.035 0.000 0.192 407 E C 1.642 178.237 176.600 -0.009 0.000 0.991 407 E CA 1.513 57.916 56.400 0.005 0.000 0.799 407 E CB -0.120 29.601 29.700 0.036 0.000 0.748 407 E HN 0.534 nan 8.360 nan 0.000 0.449 408 D N 0.418 120.830 120.400 0.020 0.000 2.178 408 D HA -0.078 4.583 4.640 0.035 0.000 0.202 408 D C 1.849 178.082 176.300 -0.111 0.000 0.974 408 D CA 1.064 55.062 54.000 -0.004 0.000 0.841 408 D CB -0.166 40.662 40.800 0.047 0.000 0.953 408 D HN 0.162 nan 8.370 nan 0.000 0.478 409 A N 0.691 123.359 122.820 -0.254 0.000 1.898 409 A HA -0.082 4.259 4.320 0.035 0.000 0.216 409 A C 2.299 179.790 177.584 -0.155 0.000 1.181 409 A CA 0.745 52.608 52.037 -0.290 0.000 0.620 409 A CB -0.706 17.982 19.000 -0.520 0.000 0.819 409 A HN 0.201 nan 8.150 nan 0.000 0.442 410 L N -0.826 120.322 121.223 -0.125 0.000 2.275 410 L HA -0.087 4.274 4.340 0.035 0.000 0.215 410 L C 2.568 179.408 176.870 -0.050 0.000 1.119 410 L CA 0.671 55.467 54.840 -0.074 0.000 0.790 410 L CB -0.283 41.740 42.059 -0.059 0.000 0.919 410 L HN 0.425 nan 8.230 nan 0.000 0.443 411 A N -0.938 121.855 122.820 -0.045 0.000 2.259 411 A HA 0.055 4.396 4.320 0.035 0.000 0.208 411 A C 0.599 178.169 177.584 -0.023 0.000 1.201 411 A CA -0.010 52.013 52.037 -0.023 0.000 0.824 411 A CB -0.159 18.838 19.000 -0.006 0.000 0.838 411 A HN 0.243 nan 8.150 nan 0.000 0.485 412 K N 0.000 120.378 120.400 -0.037 0.000 2.780 412 K HA 0.000 4.341 4.320 0.035 0.000 0.191 412 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 412 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 412 K HN 0.000 nan 8.250 nan 0.000 0.543