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 4xia_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRA NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATAAEREKIL GDFNQALADT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.151 176.094 0.094 0.000 1.182 2 V CA 0.000 62.354 62.300 0.090 0.000 1.235 2 V CB 0.000 31.888 31.823 0.109 0.000 1.184 3 Q N 4.974 124.835 119.800 0.101 0.000 2.310 3 Q HA 0.897 5.234 4.340 -0.004 0.000 0.270 3 Q C -2.753 173.329 176.000 0.137 0.000 1.025 3 Q CA -1.443 54.422 55.803 0.103 0.000 0.772 3 Q CB 2.001 30.784 28.738 0.075 0.000 1.253 3 Q HN 0.919 nan 8.270 nan 0.000 0.450 4 P HA 0.467 nan 4.420 nan 0.000 0.274 4 P C -0.345 177.057 177.300 0.170 0.000 1.231 4 P CA 0.168 63.428 63.100 0.267 0.000 0.790 4 P CB 1.334 33.300 31.700 0.443 0.000 0.951 5 T N -2.747 111.874 114.554 0.112 0.000 2.896 5 T HA 0.409 4.757 4.350 -0.004 0.000 0.297 5 T C -2.309 172.422 174.700 0.052 0.000 1.108 5 T CA -2.114 60.030 62.100 0.073 0.000 1.004 5 T CB 1.305 70.187 68.868 0.023 0.000 1.159 5 T HN -0.014 nan 8.240 nan 0.000 0.499 6 P HA -0.127 nan 4.420 nan 0.000 0.218 6 P C 1.497 178.802 177.300 0.008 0.000 1.147 6 P CA 1.672 64.896 63.100 0.208 0.000 0.827 6 P CB -0.218 31.645 31.700 0.271 0.000 0.778 7 A N -0.737 121.969 122.820 -0.190 0.000 2.121 7 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 7 A C 1.859 178.911 177.584 -0.885 0.000 1.154 7 A CA 1.424 53.159 52.037 -0.503 0.000 0.679 7 A CB -0.964 17.871 19.000 -0.275 0.000 0.795 7 A HN 0.102 nan 8.150 nan 0.000 0.458 8 D N -0.723 119.271 120.400 -0.677 0.000 2.264 8 D HA -0.070 4.567 4.640 -0.004 0.000 0.208 8 D C -0.146 175.536 176.300 -1.029 0.000 0.966 8 D CA 0.840 54.326 54.000 -0.857 0.000 0.864 8 D CB -0.433 39.794 40.800 -0.955 0.000 0.933 8 D HN 0.747 nan 8.370 nan 0.000 0.499 9 H N -1.450 117.195 119.070 -0.708 0.000 2.770 9 H HA -0.186 4.367 4.556 -0.004 0.000 0.309 9 H C -0.635 174.500 175.328 -0.321 0.000 1.206 9 H CA -0.515 55.138 56.048 -0.658 0.000 1.147 9 H CB -1.981 27.349 29.762 -0.719 0.000 1.422 9 H HN 0.048 nan 8.280 nan 0.000 0.420 10 F N 1.544 121.535 119.950 0.070 0.000 2.445 10 F HA 0.282 4.807 4.527 -0.004 0.000 0.359 10 F C 1.228 177.154 175.800 0.210 0.000 1.101 10 F CA -0.088 57.947 58.000 0.057 0.000 1.177 10 F CB 0.887 40.007 39.000 0.200 0.000 1.110 10 F HN 0.111 nan 8.300 nan 0.000 0.522 11 T N 0.543 115.244 114.554 0.244 0.000 2.887 11 T HA 0.818 5.166 4.350 -0.004 0.000 0.288 11 T C -0.998 173.793 174.700 0.152 0.000 1.021 11 T CA -0.746 61.553 62.100 0.331 0.000 1.000 11 T CB 1.522 70.603 68.868 0.355 0.000 1.034 11 T HN 0.149 nan 8.240 nan 0.000 0.467 12 F N 0.070 120.185 119.950 0.275 0.000 2.576 12 F HA 0.704 5.228 4.527 -0.004 0.000 0.313 12 F C 0.827 176.637 175.800 0.018 0.000 1.078 12 F CA -0.849 57.207 58.000 0.093 0.000 0.921 12 F CB 2.182 41.261 39.000 0.131 0.000 1.232 12 F HN 1.026 nan 8.300 nan 0.000 0.459 13 G N 1.155 109.837 108.800 -0.197 0.000 2.476 13 G HA2 0.377 4.335 3.960 -0.004 0.000 0.269 13 G HA3 0.377 4.335 3.960 -0.004 0.000 0.269 13 G C 0.474 175.174 174.900 -0.334 0.000 1.195 13 G CA -0.430 44.222 45.100 -0.748 0.000 0.843 13 G HN 0.754 nan 8.290 nan 0.000 0.545 14 L N 1.251 122.530 121.223 0.093 0.000 2.141 14 L HA 0.028 4.365 4.340 -0.004 0.000 0.209 14 L C 2.318 179.366 176.870 0.296 0.000 1.094 14 L CA 1.667 56.684 54.840 0.294 0.000 0.763 14 L CB -0.627 41.695 42.059 0.438 0.000 0.908 14 L HN 0.848 nan 8.230 nan 0.000 0.437 15 W N -1.034 120.443 121.300 0.296 0.000 2.825 15 W HA 0.078 4.735 4.660 -0.004 0.000 0.243 15 W C 2.040 178.665 176.519 0.177 0.000 1.293 15 W CA 0.876 58.379 57.345 0.264 0.000 1.403 15 W CB -1.581 28.085 29.460 0.344 0.000 1.134 15 W HN 0.231 nan 8.180 nan 0.000 0.666 16 T N -0.293 114.065 114.554 -0.326 0.000 2.684 16 T HA -0.210 4.138 4.350 -0.004 0.000 0.253 16 T C 1.869 176.413 174.700 -0.261 0.000 1.057 16 T CA 2.277 64.142 62.100 -0.391 0.000 1.162 16 T CB -1.174 67.422 68.868 -0.454 0.000 0.868 16 T HN 0.301 nan 8.240 nan 0.000 0.409 17 V N 0.334 120.153 119.914 -0.158 0.000 2.626 17 V HA 0.252 4.370 4.120 -0.004 0.000 0.252 17 V C 2.726 178.768 176.094 -0.087 0.000 1.067 17 V CA 1.569 63.751 62.300 -0.196 0.000 1.081 17 V CB -1.724 29.978 31.823 -0.203 0.000 0.686 17 V HN 0.621 nan 8.190 nan 0.000 0.468 18 G N -1.084 107.764 108.800 0.080 0.000 2.650 18 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.214 18 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.214 18 G C 0.382 175.393 174.900 0.185 0.000 1.136 18 G CA -0.154 45.051 45.100 0.175 0.000 0.789 18 G HN 0.693 nan 8.290 nan 0.000 0.536 19 W N 1.642 122.931 121.300 -0.019 0.000 2.446 19 W HA 0.412 5.070 4.660 -0.004 0.000 0.316 19 W C 1.009 177.475 176.519 -0.087 0.000 1.376 19 W CA -0.160 57.174 57.345 -0.018 0.000 1.300 19 W CB 0.902 30.339 29.460 -0.039 0.000 1.351 19 W HN -0.154 nan 8.180 nan 0.000 0.530 20 T N 4.399 118.660 114.554 -0.488 0.000 3.088 20 T HA 0.128 4.475 4.350 -0.004 0.000 0.259 20 T C 1.422 175.602 174.700 -0.867 0.000 1.122 20 T CA 1.315 63.093 62.100 -0.537 0.000 1.095 20 T CB -0.398 68.330 68.868 -0.233 0.000 0.930 20 T HN 0.989 nan 8.240 nan 0.000 0.508 21 G N 0.842 108.525 108.800 -1.862 0.000 2.163 21 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.213 21 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.213 21 G C 0.190 174.604 174.900 -0.811 0.000 0.991 21 G CA -0.156 43.913 45.100 -1.718 0.000 0.653 21 G HN 0.801 nan 8.290 nan 0.000 0.518 22 A N 0.513 123.023 122.820 -0.517 0.000 2.440 22 A HA 0.606 4.923 4.320 -0.004 0.000 0.251 22 A C 0.479 178.150 177.584 0.144 0.000 1.089 22 A CA 0.897 52.870 52.037 -0.106 0.000 0.779 22 A CB 0.398 19.363 19.000 -0.058 0.000 1.022 22 A HN 1.022 nan 8.150 nan 0.000 0.492 23 D N 1.333 121.819 120.400 0.143 0.000 2.758 23 D HA 0.544 5.182 4.640 -0.004 0.000 0.279 23 D C -2.380 173.948 176.300 0.047 0.000 1.111 23 D CA -1.299 52.821 54.000 0.201 0.000 1.109 23 D CB -0.234 40.726 40.800 0.268 0.000 1.428 23 D HN 0.131 nan 8.370 nan 0.000 0.586 24 P HA 0.096 nan 4.420 nan 0.000 0.222 24 P C 0.308 177.292 177.300 -0.526 0.000 1.147 24 P CA 0.935 63.863 63.100 -0.286 0.000 0.790 24 P CB -0.031 31.453 31.700 -0.358 0.000 0.780 25 F N -1.114 118.822 119.950 -0.024 0.000 2.698 25 F HA 0.512 5.037 4.527 -0.004 0.000 0.304 25 F C 1.196 176.983 175.800 -0.022 0.000 1.108 25 F CA -0.151 57.833 58.000 -0.027 0.000 1.263 25 F CB 0.826 39.802 39.000 -0.040 0.000 1.013 25 F HN -0.128 nan 8.300 nan 0.000 0.532 26 G N -0.144 108.695 108.800 0.065 0.000 2.523 26 G HA2 0.479 4.436 3.960 -0.004 0.000 0.291 26 G HA3 0.479 4.436 3.960 -0.004 0.000 0.291 26 G C -1.317 173.575 174.900 -0.014 0.000 1.450 26 G CA -0.567 44.552 45.100 0.030 0.000 0.790 26 G HN 0.006 nan 8.290 nan 0.000 0.496 27 V N -1.178 118.716 119.914 -0.033 0.000 3.262 27 V HA 0.873 4.990 4.120 -0.004 0.000 0.313 27 V C 1.144 177.172 176.094 -0.109 0.000 1.070 27 V CA -0.250 62.013 62.300 -0.061 0.000 1.049 27 V CB 0.906 32.700 31.823 -0.047 0.000 1.157 27 V HN 2.047 nan 8.190 nan 0.000 0.454 28 A N 1.074 123.809 122.820 -0.141 0.000 2.520 28 A HA 0.456 4.774 4.320 -0.004 0.000 0.235 28 A C 1.158 178.639 177.584 -0.173 0.000 1.065 28 A CA 0.508 52.414 52.037 -0.219 0.000 0.764 28 A CB -0.025 18.859 19.000 -0.193 0.000 1.002 28 A HN 1.667 nan 8.150 nan 0.000 0.502 29 T N -0.804 113.612 114.554 -0.230 0.000 3.044 29 T HA 0.336 4.683 4.350 -0.004 0.000 0.260 29 T C 0.611 175.226 174.700 -0.143 0.000 1.019 29 T CA -0.055 61.950 62.100 -0.159 0.000 0.921 29 T CB 0.029 68.802 68.868 -0.157 0.000 1.053 29 T HN 0.659 nan 8.240 nan 0.000 0.533 30 R N 0.302 120.699 120.500 -0.171 0.000 2.837 30 R HA 0.793 5.130 4.340 -0.004 0.000 0.271 30 R C -0.764 175.546 176.300 0.016 0.000 0.993 30 R CA -0.887 55.155 56.100 -0.097 0.000 0.931 30 R CB 1.897 32.013 30.300 -0.307 0.000 1.206 30 R HN 0.262 nan 8.270 nan 0.000 0.474 31 A N 1.570 124.495 122.820 0.174 0.000 2.351 31 A HA 0.205 4.523 4.320 -0.004 0.000 0.257 31 A C -0.257 177.439 177.584 0.186 0.000 1.087 31 A CA -0.346 51.780 52.037 0.148 0.000 0.798 31 A CB 0.057 19.133 19.000 0.126 0.000 1.033 31 A HN 0.763 nan 8.150 nan 0.000 0.488 32 N N -0.661 118.105 118.700 0.110 0.000 2.407 32 N HA 0.277 5.014 4.740 -0.004 0.000 0.250 32 N C -0.430 175.167 175.510 0.145 0.000 1.236 32 N CA 0.102 53.223 53.050 0.118 0.000 0.879 32 N CB 0.381 38.914 38.487 0.077 0.000 1.088 32 N HN 0.584 nan 8.380 nan 0.000 0.450 33 L N 2.144 123.480 121.223 0.188 0.000 2.264 33 L HA 0.258 4.596 4.340 -0.004 0.000 0.289 33 L C -0.170 176.787 176.870 0.145 0.000 1.044 33 L CA -0.509 54.434 54.840 0.173 0.000 0.807 33 L CB 0.666 42.899 42.059 0.290 0.000 1.192 33 L HN 0.511 nan 8.230 nan 0.000 0.425 34 D N 6.777 127.242 120.400 0.108 0.000 2.424 34 D HA 0.084 4.722 4.640 -0.004 0.000 0.244 34 D C -1.892 174.508 176.300 0.167 0.000 1.134 34 D CA -1.350 52.719 54.000 0.116 0.000 0.881 34 D CB 1.850 42.702 40.800 0.086 0.000 1.191 34 D HN 0.433 nan 8.370 nan 0.000 0.445 35 P HA -0.085 nan 4.420 nan 0.000 0.223 35 P C 1.598 179.082 177.300 0.306 0.000 1.151 35 P CA 0.252 63.515 63.100 0.272 0.000 0.787 35 P CB 0.367 32.202 31.700 0.224 0.000 0.788 36 V N 0.485 120.532 119.914 0.222 0.000 2.379 36 V HA -0.179 3.938 4.120 -0.004 0.000 0.245 36 V C 2.635 178.824 176.094 0.158 0.000 1.044 36 V CA 1.711 64.095 62.300 0.140 0.000 1.036 36 V CB -1.018 30.892 31.823 0.146 0.000 0.664 36 V HN 0.166 nan 8.190 nan 0.000 0.453 37 E N 0.170 120.473 120.200 0.171 0.000 2.077 37 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 37 E C 2.249 178.917 176.600 0.112 0.000 0.989 37 E CA 1.317 57.801 56.400 0.141 0.000 0.800 37 E CB -0.159 29.599 29.700 0.098 0.000 0.746 37 E HN 0.570 nan 8.360 nan 0.000 0.452 38 A N 0.508 123.444 122.820 0.193 0.000 1.865 38 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 38 A C 2.418 180.078 177.584 0.126 0.000 1.191 38 A CA 1.614 53.815 52.037 0.273 0.000 0.623 38 A CB -0.823 18.374 19.000 0.328 0.000 0.826 38 A HN 0.219 nan 8.150 nan 0.000 0.444 39 V N -0.374 119.563 119.914 0.039 0.000 2.287 39 V HA -0.321 3.797 4.120 -0.004 0.000 0.248 39 V C 2.358 178.322 176.094 -0.217 0.000 1.053 39 V CA 2.561 64.781 62.300 -0.135 0.000 1.027 39 V CB -1.167 30.448 31.823 -0.347 0.000 0.646 39 V HN 0.747 nan 8.190 nan 0.000 0.447 40 H N -0.374 118.645 119.070 -0.084 0.000 2.326 40 H HA -0.141 4.412 4.556 -0.004 0.000 0.301 40 H C 2.384 177.605 175.328 -0.179 0.000 1.081 40 H CA 1.844 57.821 56.048 -0.118 0.000 1.334 40 H CB -0.019 29.674 29.762 -0.116 0.000 1.385 40 H HN 0.237 nan 8.280 nan 0.000 0.504 41 K N 0.510 120.805 120.400 -0.174 0.000 2.057 41 K HA -0.079 4.238 4.320 -0.004 0.000 0.207 41 K C 1.990 178.396 176.600 -0.323 0.000 1.049 41 K CA 0.785 56.792 56.287 -0.468 0.000 0.931 41 K CB -0.159 31.642 32.500 -1.166 0.000 0.714 41 K HN 0.166 nan 8.250 nan 0.000 0.440 42 L N -0.211 120.920 121.223 -0.153 0.000 2.012 42 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 42 L C 2.442 179.298 176.870 -0.024 0.000 1.073 42 L CA 1.454 56.258 54.840 -0.060 0.000 0.748 42 L CB -0.681 41.398 42.059 0.034 0.000 0.891 42 L HN 0.264 nan 8.230 nan 0.000 0.431 43 A N 0.119 122.922 122.820 -0.029 0.000 1.908 43 A HA -0.234 4.084 4.320 -0.004 0.000 0.218 43 A C 2.110 179.692 177.584 -0.003 0.000 1.181 43 A CA 1.834 53.867 52.037 -0.006 0.000 0.627 43 A CB -0.472 18.507 19.000 -0.035 0.000 0.818 43 A HN 0.501 nan 8.150 nan 0.000 0.445 44 E N 0.040 120.216 120.200 -0.040 0.000 2.077 44 E HA -0.129 4.219 4.350 -0.004 0.000 0.193 44 E C 1.726 178.313 176.600 -0.022 0.000 0.989 44 E CA 1.197 57.572 56.400 -0.042 0.000 0.800 44 E CB -0.330 29.317 29.700 -0.088 0.000 0.746 44 E HN 0.643 nan 8.360 nan 0.000 0.452 45 L N -0.484 120.722 121.223 -0.027 0.000 2.465 45 L HA 0.051 4.389 4.340 -0.004 0.000 0.224 45 L C 1.433 178.353 176.870 0.083 0.000 1.145 45 L CA 0.633 55.482 54.840 0.015 0.000 0.834 45 L CB -0.243 41.809 42.059 -0.011 0.000 0.944 45 L HN 0.387 nan 8.230 nan 0.000 0.451 46 G N -0.409 108.455 108.800 0.106 0.000 2.138 46 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.193 46 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.193 46 G C 0.307 175.366 174.900 0.265 0.000 0.998 46 G CA -0.178 45.022 45.100 0.167 0.000 0.668 46 G HN 0.471 nan 8.290 nan 0.000 0.516 47 A N -0.638 122.349 122.820 0.278 0.000 2.366 47 A HA 0.640 4.958 4.320 -0.004 0.000 0.249 47 A C 0.657 178.456 177.584 0.358 0.000 1.084 47 A CA 0.866 53.160 52.037 0.428 0.000 0.794 47 A CB 0.495 19.757 19.000 0.437 0.000 1.034 47 A HN 1.337 nan 8.150 nan 0.000 0.491 48 Y N 0.839 121.291 120.300 0.253 0.000 2.503 48 Y HA 0.432 4.980 4.550 -0.004 0.000 0.277 48 Y C 0.918 176.911 175.900 0.155 0.000 1.102 48 Y CA 0.860 59.068 58.100 0.180 0.000 1.261 48 Y CB 0.191 38.770 38.460 0.199 0.000 1.096 48 Y HN 0.831 nan 8.280 nan 0.000 0.546 49 G N 0.369 109.240 108.800 0.119 0.000 2.608 49 G HA2 0.458 4.415 3.960 -0.004 0.000 0.291 49 G HA3 0.458 4.415 3.960 -0.004 0.000 0.291 49 G C -2.279 172.763 174.900 0.236 0.000 1.425 49 G CA -0.647 44.474 45.100 0.035 0.000 0.787 49 G HN 0.147 nan 8.290 nan 0.000 0.484 50 I N 0.301 121.009 120.570 0.230 0.000 2.730 50 I HA 0.778 4.945 4.170 -0.004 0.000 0.298 50 I C -0.046 176.274 176.117 0.340 0.000 1.089 50 I CA -0.677 60.820 61.300 0.329 0.000 1.041 50 I CB 2.559 40.767 38.000 0.348 0.000 1.235 50 I HN 0.845 nan 8.210 nan 0.000 0.423 51 T N 2.887 117.651 114.554 0.350 0.000 2.916 51 T HA 0.816 5.164 4.350 -0.004 0.000 0.292 51 T C -0.818 174.154 174.700 0.453 0.000 1.064 51 T CA -0.557 61.691 62.100 0.246 0.000 1.011 51 T CB 1.889 70.830 68.868 0.121 0.000 1.152 51 T HN 0.580 nan 8.240 nan 0.000 0.510 52 F N -1.787 118.382 119.950 0.366 0.000 2.719 52 F HA 0.684 5.209 4.527 -0.004 0.000 0.309 52 F C -1.261 174.625 175.800 0.145 0.000 1.138 52 F CA -1.466 56.784 58.000 0.418 0.000 0.943 52 F CB 0.520 39.652 39.000 0.221 0.000 1.304 52 F HN 0.723 nan 8.300 nan 0.000 0.445 53 H N 1.418 120.677 119.070 0.314 0.000 2.487 53 H HA 0.229 4.782 4.556 -0.004 0.000 0.333 53 H C 0.512 176.019 175.328 0.297 0.000 1.114 53 H CA 0.385 56.476 56.048 0.072 0.000 1.310 53 H CB 1.128 30.864 29.762 -0.043 0.000 1.462 53 H HN 0.707 nan 8.280 nan 0.000 0.516 54 D N 1.958 122.556 120.400 0.331 0.000 2.160 54 D HA -0.300 4.338 4.640 -0.004 0.000 0.189 54 D C 0.578 177.013 176.300 0.226 0.000 1.003 54 D CA 1.914 56.098 54.000 0.307 0.000 0.846 54 D CB -0.559 40.360 40.800 0.199 0.000 0.949 54 D HN 0.664 nan 8.370 nan 0.000 0.446 55 N N 0.247 119.055 118.700 0.180 0.000 2.571 55 N HA -0.050 4.688 4.740 -0.004 0.000 0.189 55 N C 0.854 176.449 175.510 0.142 0.000 1.154 55 N CA 0.518 53.656 53.050 0.146 0.000 0.907 55 N CB 0.141 38.719 38.487 0.152 0.000 0.977 55 N HN 0.210 nan 8.380 nan 0.000 0.449 56 D N 0.499 121.026 120.400 0.212 0.000 2.123 56 D HA -0.078 4.560 4.640 -0.004 0.000 0.200 56 D C 1.754 178.111 176.300 0.094 0.000 0.976 56 D CA 0.767 54.911 54.000 0.239 0.000 0.831 56 D CB 0.081 41.141 40.800 0.434 0.000 0.974 56 D HN 0.182 nan 8.370 nan 0.000 0.469 57 L N -0.019 121.189 121.223 -0.024 0.000 2.189 57 L HA 0.227 4.565 4.340 -0.004 0.000 0.199 57 L C 0.413 177.210 176.870 -0.122 0.000 1.074 57 L CA 0.787 55.483 54.840 -0.240 0.000 0.783 57 L CB 0.194 41.829 42.059 -0.707 0.000 0.955 57 L HN -0.174 nan 8.230 nan 0.000 0.460 58 I N 1.067 121.605 120.570 -0.054 0.000 2.330 58 I HA 0.307 4.474 4.170 -0.004 0.000 0.289 58 I C -2.149 174.000 176.117 0.054 0.000 1.001 58 I CA -2.064 59.232 61.300 -0.007 0.000 1.193 58 I CB 1.028 39.023 38.000 -0.009 0.000 1.345 58 I HN 0.000 nan 8.210 nan 0.000 0.461 59 P HA -0.075 nan 4.420 nan 0.000 0.266 59 P C 0.538 177.934 177.300 0.159 0.000 1.193 59 P CA 0.099 63.270 63.100 0.117 0.000 0.770 59 P CB 0.506 32.263 31.700 0.094 0.000 0.836 60 F N 2.092 122.080 119.950 0.064 0.000 2.161 60 F HA -0.210 4.315 4.527 -0.004 0.000 0.300 60 F C 1.578 177.420 175.800 0.070 0.000 1.089 60 F CA 1.822 59.872 58.000 0.084 0.000 1.282 60 F CB 0.038 39.115 39.000 0.127 0.000 1.010 60 F HN 0.247 nan 8.300 nan 0.000 0.485 61 D N 0.546 121.084 120.400 0.229 0.000 2.348 61 D HA 0.136 4.773 4.640 -0.004 0.000 0.211 61 D C 0.952 177.282 176.300 0.050 0.000 0.998 61 D CA 0.678 54.756 54.000 0.130 0.000 0.873 61 D CB -0.378 40.517 40.800 0.158 0.000 0.925 61 D HN 0.222 nan 8.370 nan 0.000 0.524 62 A N 1.479 124.324 122.820 0.042 0.000 2.587 62 A HA 0.158 4.476 4.320 -0.004 0.000 0.235 62 A C 1.053 178.634 177.584 -0.005 0.000 1.044 62 A CA 0.328 52.377 52.037 0.018 0.000 0.754 62 A CB -0.097 18.911 19.000 0.014 0.000 0.968 62 A HN 0.215 nan 8.150 nan 0.000 0.509 63 T N -0.344 114.210 114.554 -0.000 0.000 2.849 63 T HA 0.520 4.867 4.350 -0.004 0.000 0.284 63 T C 1.392 176.085 174.700 -0.012 0.000 1.004 63 T CA -0.076 62.019 62.100 -0.008 0.000 1.021 63 T CB 1.186 70.054 68.868 -0.001 0.000 1.013 63 T HN 1.352 nan 8.240 nan 0.000 0.527 64 A N 1.215 124.025 122.820 -0.016 0.000 1.908 64 A HA 0.137 4.454 4.320 -0.004 0.000 0.218 64 A C 2.658 180.240 177.584 -0.004 0.000 1.181 64 A CA 1.973 54.002 52.037 -0.015 0.000 0.627 64 A CB -1.611 17.379 19.000 -0.016 0.000 0.818 64 A HN 1.264 nan 8.150 nan 0.000 0.445 65 A N -0.048 122.772 122.820 0.000 0.000 1.859 65 A HA -0.247 4.070 4.320 -0.004 0.000 0.217 65 A C 1.921 179.509 177.584 0.008 0.000 1.198 65 A CA 1.914 53.954 52.037 0.005 0.000 0.629 65 A CB -0.726 18.277 19.000 0.006 0.000 0.830 65 A HN 0.636 nan 8.150 nan 0.000 0.446 66 E N -0.968 119.236 120.200 0.007 0.000 2.058 66 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 66 E C 2.321 178.925 176.600 0.006 0.000 0.997 66 E CA 1.369 57.775 56.400 0.009 0.000 0.801 66 E CB -0.218 29.489 29.700 0.011 0.000 0.746 66 E HN 0.647 nan 8.360 nan 0.000 0.450 67 R N 1.163 121.663 120.500 -0.000 0.000 2.080 67 R HA -0.196 4.142 4.340 -0.004 0.000 0.236 67 R C 2.028 178.331 176.300 0.004 0.000 1.137 67 R CA 1.677 57.774 56.100 -0.004 0.000 0.943 67 R CB -0.102 30.191 30.300 -0.010 0.000 0.846 67 R HN 0.095 nan 8.270 nan 0.000 0.431 68 E N 1.016 121.222 120.200 0.009 0.000 2.049 68 E HA -0.268 4.080 4.350 -0.004 0.000 0.198 68 E C 1.912 178.525 176.600 0.023 0.000 1.007 68 E CA 1.129 57.539 56.400 0.018 0.000 0.809 68 E CB -0.340 29.370 29.700 0.017 0.000 0.749 68 E HN 0.315 nan 8.360 nan 0.000 0.450 69 K N 1.156 121.568 120.400 0.020 0.000 2.001 69 K HA -0.174 4.143 4.320 -0.004 0.000 0.214 69 K C 2.335 178.954 176.600 0.032 0.000 1.050 69 K CA 1.265 57.567 56.287 0.025 0.000 0.934 69 K CB -0.506 32.007 32.500 0.021 0.000 0.718 69 K HN 0.103 nan 8.250 nan 0.000 0.443 70 I N 1.280 121.864 120.570 0.022 0.000 2.127 70 I HA -0.332 3.836 4.170 -0.004 0.000 0.241 70 I C 2.495 178.637 176.117 0.042 0.000 1.075 70 I CA 1.180 62.492 61.300 0.020 0.000 1.334 70 I CB -0.272 37.716 38.000 -0.020 0.000 1.040 70 I HN 0.143 nan 8.210 nan 0.000 0.405 71 L N 0.321 121.563 121.223 0.030 0.000 2.127 71 L HA -0.167 4.170 4.340 -0.004 0.000 0.211 71 L C 2.585 179.516 176.870 0.101 0.000 1.089 71 L CA 1.474 56.353 54.840 0.065 0.000 0.757 71 L CB -0.987 41.096 42.059 0.041 0.000 0.899 71 L HN 0.380 nan 8.230 nan 0.000 0.434 72 G N -0.559 108.284 108.800 0.071 0.000 2.394 72 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.215 72 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.215 72 G C 1.103 176.041 174.900 0.063 0.000 1.165 72 G CA 0.674 45.809 45.100 0.059 0.000 0.784 72 G HN 0.298 nan 8.290 nan 0.000 0.535 73 D N 0.044 120.491 120.400 0.078 0.000 2.144 73 D HA -0.065 4.573 4.640 -0.004 0.000 0.200 73 D C 1.947 178.302 176.300 0.091 0.000 0.978 73 D CA 0.344 54.391 54.000 0.078 0.000 0.833 73 D CB -0.355 40.498 40.800 0.087 0.000 0.961 73 D HN 0.262 nan 8.370 nan 0.000 0.470 74 F N 1.757 121.690 119.950 -0.029 0.000 2.075 74 F HA -0.141 4.383 4.527 -0.004 0.000 0.297 74 F C 1.889 177.665 175.800 -0.040 0.000 1.113 74 F CA 1.417 59.385 58.000 -0.053 0.000 1.218 74 F CB -0.465 38.473 39.000 -0.103 0.000 0.984 74 F HN -0.120 nan 8.300 nan 0.000 0.472 75 N N -0.535 118.201 118.700 0.059 0.000 2.289 75 N HA -0.233 4.504 4.740 -0.004 0.000 0.184 75 N C 1.705 177.172 175.510 -0.073 0.000 1.016 75 N CA 0.999 54.037 53.050 -0.020 0.000 0.872 75 N CB -0.198 38.316 38.487 0.045 0.000 0.973 75 N HN 0.277 nan 8.380 nan 0.000 0.433 76 Q N 1.029 120.798 119.800 -0.051 0.000 2.016 76 Q HA 0.026 4.363 4.340 -0.004 0.000 0.200 76 Q C 1.982 177.930 176.000 -0.087 0.000 0.978 76 Q CA 1.831 57.610 55.803 -0.040 0.000 0.833 76 Q CB -0.507 28.230 28.738 -0.002 0.000 0.895 76 Q HN 0.359 nan 8.270 nan 0.000 0.427 77 A N 0.311 123.038 122.820 -0.155 0.000 1.908 77 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 77 A C 2.164 179.534 177.584 -0.356 0.000 1.181 77 A CA 1.625 53.490 52.037 -0.286 0.000 0.627 77 A CB -0.929 17.839 19.000 -0.386 0.000 0.818 77 A HN 0.460 nan 8.150 nan 0.000 0.445 78 L N -0.866 120.128 121.223 -0.382 0.000 2.042 78 L HA -0.228 4.110 4.340 -0.004 0.000 0.210 78 L C 3.116 179.882 176.870 -0.174 0.000 1.076 78 L CA 1.219 55.878 54.840 -0.302 0.000 0.749 78 L CB -0.712 41.177 42.059 -0.282 0.000 0.893 78 L HN 0.450 nan 8.230 nan 0.000 0.432 79 A N 0.077 122.822 122.820 -0.126 0.000 1.877 79 A HA -0.227 4.090 4.320 -0.004 0.000 0.216 79 A C 1.910 179.461 177.584 -0.055 0.000 1.186 79 A CA 2.003 53.998 52.037 -0.069 0.000 0.620 79 A CB -0.602 18.373 19.000 -0.042 0.000 0.822 79 A HN 0.352 nan 8.150 nan 0.000 0.443 80 D N -0.493 119.876 120.400 -0.051 0.000 2.123 80 D HA -0.133 4.505 4.640 -0.004 0.000 0.196 80 D C 2.206 178.500 176.300 -0.011 0.000 0.992 80 D CA 2.243 56.242 54.000 -0.001 0.000 0.833 80 D CB -0.441 40.408 40.800 0.082 0.000 0.954 80 D HN 0.654 nan 8.370 nan 0.000 0.455 81 T N -4.501 110.011 114.554 -0.070 0.000 3.040 81 T HA 0.339 4.687 4.350 -0.004 0.000 0.252 81 T C 1.746 176.409 174.700 -0.062 0.000 1.064 81 T CA 0.852 62.912 62.100 -0.067 0.000 1.110 81 T CB 0.649 69.430 68.868 -0.145 0.000 0.921 81 T HN 0.217 nan 8.240 nan 0.000 0.480 82 G N 1.390 110.142 108.800 -0.080 0.000 2.175 82 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.244 82 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.244 82 G C -0.028 174.807 174.900 -0.107 0.000 0.982 82 G CA 0.048 45.107 45.100 -0.070 0.000 0.641 82 G HN 0.622 nan 8.290 nan 0.000 0.527 83 L N 0.988 122.134 121.223 -0.129 0.000 2.453 83 L HA 0.287 4.624 4.340 -0.004 0.000 0.272 83 L C 1.032 177.798 176.870 -0.172 0.000 1.182 83 L CA -0.046 54.702 54.840 -0.153 0.000 0.858 83 L CB 0.496 42.488 42.059 -0.112 0.000 1.120 83 L HN 0.061 nan 8.230 nan 0.000 0.474 84 K N 2.238 122.474 120.400 -0.273 0.000 2.127 84 K HA 0.449 4.766 4.320 -0.004 0.000 0.240 84 K C -0.630 175.930 176.600 -0.068 0.000 1.024 84 K CA -0.616 55.538 56.287 -0.222 0.000 0.918 84 K CB 1.693 33.933 32.500 -0.432 0.000 1.108 84 K HN 0.254 nan 8.250 nan 0.000 0.485 85 V N 3.165 123.091 119.914 0.019 0.000 2.315 85 V HA 0.124 4.241 4.120 -0.004 0.000 0.265 85 V C -1.999 174.134 176.094 0.065 0.000 1.019 85 V CA -1.114 61.259 62.300 0.121 0.000 0.824 85 V CB 1.047 33.023 31.823 0.255 0.000 1.072 85 V HN 0.584 nan 8.190 nan 0.000 0.448 86 P HA 0.071 nan 4.420 nan 0.000 0.227 86 P C 0.298 177.612 177.300 0.023 0.000 1.161 86 P CA 0.794 63.933 63.100 0.066 0.000 0.788 86 P CB 0.478 32.260 31.700 0.136 0.000 0.822 87 M N -0.255 119.318 119.600 -0.044 0.000 2.484 87 M HA 0.400 4.878 4.480 -0.004 0.000 0.289 87 M C -2.189 173.941 176.300 -0.282 0.000 1.206 87 M CA -0.973 54.218 55.300 -0.181 0.000 0.892 87 M CB 2.530 34.907 32.600 -0.372 0.000 1.712 87 M HN -0.413 nan 8.290 nan 0.000 0.462 88 V N 2.188 121.895 119.914 -0.345 0.000 2.789 88 V HA 0.821 4.938 4.120 -0.004 0.000 0.311 88 V C -0.385 175.319 176.094 -0.651 0.000 1.073 88 V CA -0.396 61.587 62.300 -0.528 0.000 0.921 88 V CB 2.189 33.771 31.823 -0.402 0.000 1.009 88 V HN 1.004 nan 8.190 nan 0.000 0.426 89 T N 1.760 115.924 114.554 -0.650 0.000 2.841 89 T HA 0.645 4.993 4.350 -0.004 0.000 0.296 89 T C -0.880 173.610 174.700 -0.351 0.000 1.166 89 T CA -0.235 61.444 62.100 -0.701 0.000 1.007 89 T CB 2.092 70.592 68.868 -0.614 0.000 1.253 89 T HN 0.745 nan 8.240 nan 0.000 0.511 90 T N 3.118 117.555 114.554 -0.196 0.000 2.829 90 T HA 0.449 4.797 4.350 -0.004 0.000 0.280 90 T C -0.369 174.339 174.700 0.014 0.000 0.999 90 T CA -0.788 61.303 62.100 -0.016 0.000 0.983 90 T CB 1.064 69.939 68.868 0.010 0.000 0.968 90 T HN 0.532 nan 8.240 nan 0.000 0.446 91 N N 3.032 121.672 118.700 -0.101 0.000 2.406 91 N HA 0.183 4.921 4.740 -0.004 0.000 0.251 91 N C -0.448 174.713 175.510 -0.583 0.000 1.069 91 N CA -0.304 52.418 53.050 -0.546 0.000 0.947 91 N CB 0.213 38.325 38.487 -0.626 0.000 1.111 91 N HN 0.590 nan 8.380 nan 0.000 0.497 92 L N 4.758 125.591 121.223 -0.650 0.000 3.209 92 L HA 0.280 4.617 4.340 -0.004 0.000 0.279 92 L C -0.014 176.539 176.870 -0.529 0.000 1.301 92 L CA -0.178 54.080 54.840 -0.970 0.000 1.004 92 L CB -0.302 41.248 42.059 -0.849 0.000 1.402 92 L HN 0.509 nan 8.230 nan 0.000 0.577 93 F N -5.118 114.721 119.950 -0.184 0.000 2.828 93 F HA 0.239 4.763 4.527 -0.004 0.000 0.368 93 F C 1.672 177.522 175.800 0.084 0.000 0.877 93 F CA -0.138 57.833 58.000 -0.048 0.000 1.071 93 F CB -0.246 38.664 39.000 -0.150 0.000 1.006 93 F HN -0.124 nan 8.300 nan 0.000 0.598 94 S N -0.609 115.012 115.700 -0.131 0.000 2.406 94 S HA -0.033 4.434 4.470 -0.004 0.000 0.224 94 S C 0.576 175.179 174.600 0.004 0.000 1.030 94 S CA 0.640 58.852 58.200 0.020 0.000 0.958 94 S CB -0.686 62.475 63.200 -0.065 0.000 0.811 94 S HN 0.537 nan 8.310 nan 0.000 0.489 95 H N 3.299 122.306 119.070 -0.106 0.000 2.897 95 H HA 0.119 4.673 4.556 -0.004 0.000 0.347 95 H C -1.873 173.337 175.328 -0.198 0.000 1.068 95 H CA -1.186 54.684 56.048 -0.296 0.000 1.426 95 H CB 0.726 30.074 29.762 -0.689 0.000 1.410 95 H HN -0.105 nan 8.280 nan 0.000 0.597 96 P HA -0.238 nan 4.420 nan 0.000 0.217 96 P C 1.580 178.855 177.300 -0.042 0.000 1.148 96 P CA 0.876 63.873 63.100 -0.172 0.000 0.834 96 P CB 0.107 31.645 31.700 -0.269 0.000 0.783 97 V N -1.284 118.652 119.914 0.038 0.000 2.469 97 V HA -0.196 3.921 4.120 -0.004 0.000 0.251 97 V C 1.486 177.465 176.094 -0.191 0.000 1.064 97 V CA 1.633 63.834 62.300 -0.164 0.000 1.066 97 V CB -0.986 30.590 31.823 -0.412 0.000 0.667 97 V HN 0.033 nan 8.190 nan 0.000 0.461 98 F N 0.765 120.786 119.950 0.118 0.000 2.676 98 F HA 0.136 4.661 4.527 -0.004 0.000 0.300 98 F C 1.985 177.802 175.800 0.029 0.000 1.160 98 F CA 0.073 58.115 58.000 0.070 0.000 1.401 98 F CB -0.217 38.812 39.000 0.047 0.000 1.037 98 F HN 0.237 nan 8.300 nan 0.000 0.522 99 K N -0.118 120.358 120.400 0.127 0.000 2.280 99 K HA -0.209 4.109 4.320 -0.004 0.000 0.202 99 K C 0.686 177.317 176.600 0.052 0.000 1.047 99 K CA 1.932 58.258 56.287 0.065 0.000 0.942 99 K CB -0.155 32.360 32.500 0.025 0.000 0.739 99 K HN 0.231 nan 8.250 nan 0.000 0.457 100 D N 0.012 120.459 120.400 0.077 0.000 2.469 100 D HA 0.200 4.837 4.640 -0.004 0.000 0.215 100 D C -0.033 176.307 176.300 0.067 0.000 1.154 100 D CA 0.549 54.583 54.000 0.056 0.000 0.832 100 D CB 1.068 41.907 40.800 0.066 0.000 1.008 100 D HN 0.443 nan 8.370 nan 0.000 0.506 101 G N -1.823 107.037 108.800 0.099 0.000 2.381 101 G HA2 0.291 4.249 3.960 -0.004 0.000 0.672 101 G HA3 0.291 4.249 3.960 -0.004 0.000 0.672 101 G C 0.429 175.441 174.900 0.187 0.000 1.324 101 G CA -0.364 44.779 45.100 0.070 0.000 0.975 101 G HN 0.273 nan 8.290 nan 0.000 0.593 102 G N -1.077 107.757 108.800 0.057 0.000 2.543 102 G HA2 0.450 4.408 3.960 -0.004 0.000 0.221 102 G HA3 0.450 4.408 3.960 -0.004 0.000 0.221 102 G C 1.388 176.431 174.900 0.238 0.000 1.902 102 G CA 0.981 46.117 45.100 0.061 0.000 0.838 102 G HN 0.540 nan 8.290 nan 0.000 0.650 103 F N 2.176 122.141 119.950 0.024 0.000 2.192 103 F HA -0.047 4.478 4.527 -0.004 0.000 0.301 103 F C 2.816 178.661 175.800 0.074 0.000 1.079 103 F CA 1.544 59.574 58.000 0.049 0.000 1.303 103 F CB -1.063 37.959 39.000 0.038 0.000 1.024 103 F HN 0.308 nan 8.300 nan 0.000 0.494 104 T N -4.141 110.572 114.554 0.265 0.000 3.174 104 T HA 0.208 4.556 4.350 -0.004 0.000 0.269 104 T C 0.623 175.437 174.700 0.190 0.000 1.017 104 T CA -0.063 62.169 62.100 0.220 0.000 0.899 104 T CB -0.307 68.730 68.868 0.282 0.000 1.077 104 T HN 0.011 nan 8.240 nan 0.000 0.552 105 S N 1.385 117.194 115.700 0.182 0.000 2.558 105 S HA 0.075 4.543 4.470 -0.004 0.000 0.291 105 S C 1.340 176.021 174.600 0.134 0.000 1.306 105 S CA -0.366 57.929 58.200 0.158 0.000 1.056 105 S CB 0.139 63.450 63.200 0.185 0.000 0.836 105 S HN 0.444 nan 8.310 nan 0.000 0.504 106 N N 2.357 121.124 118.700 0.112 0.000 2.244 106 N HA -0.056 4.682 4.740 -0.004 0.000 0.183 106 N C 0.263 175.822 175.510 0.081 0.000 1.016 106 N CA 0.650 53.756 53.050 0.093 0.000 0.866 106 N CB -0.316 38.219 38.487 0.081 0.000 0.980 106 N HN 0.698 nan 8.380 nan 0.000 0.430 107 D N 0.775 121.225 120.400 0.083 0.000 2.382 107 D HA -0.031 4.606 4.640 -0.004 0.000 0.259 107 D C 1.101 177.454 176.300 0.089 0.000 1.224 107 D CA 0.007 54.051 54.000 0.074 0.000 0.894 107 D CB 0.810 41.651 40.800 0.067 0.000 1.127 107 D HN 0.094 nan 8.370 nan 0.000 0.487 108 R N 2.352 122.896 120.500 0.073 0.000 2.096 108 R HA -0.164 4.174 4.340 -0.004 0.000 0.235 108 R C 2.165 178.518 176.300 0.089 0.000 1.127 108 R CA 1.756 57.901 56.100 0.075 0.000 0.968 108 R CB 0.001 30.333 30.300 0.053 0.000 0.861 108 R HN 0.506 nan 8.270 nan 0.000 0.440 109 S N -0.110 115.637 115.700 0.079 0.000 2.428 109 S HA -0.070 4.397 4.470 -0.004 0.000 0.230 109 S C 1.958 176.643 174.600 0.142 0.000 1.014 109 S CA 0.868 59.121 58.200 0.088 0.000 0.957 109 S CB -0.278 62.951 63.200 0.048 0.000 0.784 109 S HN 0.370 nan 8.310 nan 0.000 0.499 110 I N 1.541 122.203 120.570 0.152 0.000 2.353 110 I HA -0.101 4.067 4.170 -0.004 0.000 0.248 110 I C 2.987 179.298 176.117 0.322 0.000 1.119 110 I CA 0.947 62.393 61.300 0.243 0.000 1.417 110 I CB -0.322 37.791 38.000 0.189 0.000 1.078 110 I HN 0.246 nan 8.210 nan 0.000 0.421 111 R N 0.861 121.502 120.500 0.235 0.000 2.083 111 R HA -0.150 4.187 4.340 -0.004 0.000 0.237 111 R C 2.445 178.870 176.300 0.209 0.000 1.137 111 R CA 1.360 57.597 56.100 0.229 0.000 0.951 111 R CB -0.430 29.965 30.300 0.159 0.000 0.851 111 R HN 0.380 nan 8.270 nan 0.000 0.434 112 R N -0.151 120.453 120.500 0.173 0.000 2.081 112 R HA -0.137 4.200 4.340 -0.004 0.000 0.235 112 R C 2.176 178.595 176.300 0.199 0.000 1.131 112 R CA 1.590 57.774 56.100 0.141 0.000 0.960 112 R CB -0.453 29.916 30.300 0.115 0.000 0.856 112 R HN 0.222 nan 8.270 nan 0.000 0.436 113 F N 1.439 121.465 119.950 0.127 0.000 2.075 113 F HA -0.198 4.326 4.527 -0.004 0.000 0.297 113 F C 2.398 178.344 175.800 0.244 0.000 1.113 113 F CA 1.480 59.571 58.000 0.152 0.000 1.218 113 F CB -0.230 38.843 39.000 0.121 0.000 0.984 113 F HN 0.009 nan 8.300 nan 0.000 0.472 114 A N 0.493 123.451 122.820 0.229 0.000 1.883 114 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 114 A C 2.059 179.729 177.584 0.142 0.000 1.186 114 A CA 1.912 54.040 52.037 0.152 0.000 0.624 114 A CB -1.319 17.859 19.000 0.297 0.000 0.822 114 A HN 0.535 nan 8.150 nan 0.000 0.444 115 L N -0.361 120.992 121.223 0.217 0.000 2.046 115 L HA -0.035 4.303 4.340 -0.004 0.000 0.208 115 L C 2.617 179.481 176.870 -0.010 0.000 1.077 115 L CA 2.246 57.172 54.840 0.142 0.000 0.747 115 L CB -0.825 41.208 42.059 -0.044 0.000 0.896 115 L HN 0.336 nan 8.230 nan 0.000 0.432 116 A N -0.774 122.011 122.820 -0.059 0.000 1.930 116 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 116 A C 2.440 179.964 177.584 -0.100 0.000 1.175 116 A CA 1.723 53.685 52.037 -0.125 0.000 0.627 116 A CB -0.562 18.424 19.000 -0.024 0.000 0.815 116 A HN 0.488 nan 8.150 nan 0.000 0.443 117 K N -0.301 120.005 120.400 -0.157 0.000 2.032 117 K HA -0.109 4.209 4.320 -0.004 0.000 0.209 117 K C 1.847 178.447 176.600 0.001 0.000 1.048 117 K CA 1.643 57.848 56.287 -0.137 0.000 0.927 117 K CB -0.272 32.045 32.500 -0.304 0.000 0.712 117 K HN 0.232 nan 8.250 nan 0.000 0.441 118 V N 1.644 121.576 119.914 0.030 0.000 2.261 118 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 118 V C 2.295 178.384 176.094 -0.009 0.000 1.047 118 V CA 1.694 64.071 62.300 0.127 0.000 1.015 118 V CB -0.347 31.640 31.823 0.273 0.000 0.642 118 V HN 0.329 nan 8.190 nan 0.000 0.446 119 L N -0.891 120.241 121.223 -0.152 0.000 2.042 119 L HA -0.240 4.097 4.340 -0.004 0.000 0.210 119 L C 2.473 179.183 176.870 -0.266 0.000 1.076 119 L CA 2.005 56.626 54.840 -0.364 0.000 0.749 119 L CB -0.821 40.870 42.059 -0.614 0.000 0.893 119 L HN 0.435 nan 8.230 nan 0.000 0.432 120 H N -1.154 117.866 119.070 -0.083 0.000 2.353 120 H HA -0.155 4.399 4.556 -0.004 0.000 0.300 120 H C 2.148 177.499 175.328 0.039 0.000 1.090 120 H CA 1.467 57.507 56.048 -0.013 0.000 1.327 120 H CB 0.068 29.816 29.762 -0.023 0.000 1.383 120 H HN 0.241 nan 8.280 nan 0.000 0.508 121 N N 0.525 119.332 118.700 0.178 0.000 2.223 121 N HA -0.113 4.625 4.740 -0.004 0.000 0.185 121 N C 1.573 177.192 175.510 0.181 0.000 1.016 121 N CA 0.778 53.964 53.050 0.226 0.000 0.863 121 N CB -0.103 38.574 38.487 0.316 0.000 0.983 121 N HN 0.346 nan 8.380 nan 0.000 0.429 122 I N 0.160 120.693 120.570 -0.061 0.000 2.252 122 I HA -0.233 3.935 4.170 -0.004 0.000 0.245 122 I C 1.405 177.464 176.117 -0.098 0.000 1.102 122 I CA 0.995 62.150 61.300 -0.241 0.000 1.385 122 I CB -0.240 37.623 38.000 -0.229 0.000 1.064 122 I HN 0.127 nan 8.210 nan 0.000 0.414 123 D N 0.754 121.196 120.400 0.069 0.000 2.097 123 D HA -0.179 4.458 4.640 -0.004 0.000 0.195 123 D C 2.035 178.321 176.300 -0.024 0.000 0.989 123 D CA 1.179 55.211 54.000 0.053 0.000 0.827 123 D CB -0.317 40.621 40.800 0.231 0.000 0.966 123 D HN 0.183 nan 8.370 nan 0.000 0.456 124 L N 0.895 122.160 121.223 0.069 0.000 2.083 124 L HA -0.058 4.280 4.340 -0.004 0.000 0.209 124 L C 2.116 179.035 176.870 0.081 0.000 1.083 124 L CA 1.665 56.567 54.840 0.104 0.000 0.752 124 L CB -0.660 41.505 42.059 0.176 0.000 0.899 124 L HN -0.040 nan 8.230 nan 0.000 0.433 125 A N -0.245 122.611 122.820 0.060 0.000 1.883 125 A HA -0.168 4.149 4.320 -0.004 0.000 0.217 125 A C 2.480 180.027 177.584 -0.062 0.000 1.186 125 A CA 2.117 54.186 52.037 0.053 0.000 0.624 125 A CB -1.310 17.803 19.000 0.189 0.000 0.822 125 A HN 0.587 nan 8.150 nan 0.000 0.444 126 A N -0.641 122.021 122.820 -0.264 0.000 1.877 126 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 126 A C 2.051 179.518 177.584 -0.195 0.000 1.186 126 A CA 1.857 53.644 52.037 -0.417 0.000 0.620 126 A CB -0.640 17.627 19.000 -1.222 0.000 0.822 126 A HN 0.661 nan 8.150 nan 0.000 0.443 127 E N -0.871 119.253 120.200 -0.127 0.000 2.160 127 E HA -0.180 4.168 4.350 -0.004 0.000 0.195 127 E C 1.769 178.389 176.600 0.034 0.000 0.991 127 E CA 1.318 57.708 56.400 -0.016 0.000 0.810 127 E CB -0.122 29.593 29.700 0.025 0.000 0.742 127 E HN 0.543 nan 8.360 nan 0.000 0.466 128 M N -1.141 118.500 119.600 0.068 0.000 2.558 128 M HA 0.077 4.555 4.480 -0.004 0.000 0.255 128 M C 1.436 177.779 176.300 0.072 0.000 1.113 128 M CA 1.134 56.506 55.300 0.120 0.000 1.097 128 M CB 0.429 33.164 32.600 0.224 0.000 1.426 128 M HN 0.328 nan 8.290 nan 0.000 0.488 129 G N 1.151 109.968 108.800 0.029 0.000 2.136 129 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.242 129 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.242 129 G C 0.284 175.195 174.900 0.019 0.000 0.989 129 G CA 0.196 45.306 45.100 0.017 0.000 0.682 129 G HN 0.747 nan 8.290 nan 0.000 0.522 130 A N 0.099 122.931 122.820 0.020 0.000 2.445 130 A HA 0.601 4.918 4.320 -0.004 0.000 0.242 130 A C 1.255 178.853 177.584 0.023 0.000 1.075 130 A CA 0.962 53.010 52.037 0.019 0.000 0.777 130 A CB 0.265 19.270 19.000 0.009 0.000 1.013 130 A HN 0.987 nan 8.150 nan 0.000 0.493 131 E N 0.713 120.931 120.200 0.030 0.000 2.389 131 E HA 0.089 4.437 4.350 -0.004 0.000 0.199 131 E C -0.199 176.435 176.600 0.058 0.000 0.978 131 E CA 0.615 57.033 56.400 0.030 0.000 0.912 131 E CB 0.204 29.912 29.700 0.013 0.000 0.907 131 E HN 0.455 nan 8.360 nan 0.000 0.494 132 T N 0.800 115.393 114.554 0.065 0.000 2.861 132 T HA 0.420 4.768 4.350 -0.004 0.000 0.287 132 T C -1.714 173.030 174.700 0.072 0.000 1.003 132 T CA -0.596 61.555 62.100 0.086 0.000 0.977 132 T CB 1.437 70.336 68.868 0.050 0.000 0.996 132 T HN 0.121 nan 8.240 nan 0.000 0.448 133 F N 3.687 123.629 119.950 -0.013 0.000 2.403 133 F HA 0.621 5.146 4.527 -0.004 0.000 0.355 133 F C -0.662 175.124 175.800 -0.023 0.000 1.119 133 F CA -0.705 57.276 58.000 -0.033 0.000 1.007 133 F CB 0.739 39.752 39.000 0.021 0.000 1.194 133 F HN 0.282 nan 8.300 nan 0.000 0.443 134 V N 7.009 126.639 119.914 -0.474 0.000 2.617 134 V HA 0.387 4.505 4.120 -0.004 0.000 0.298 134 V C -0.017 175.892 176.094 -0.307 0.000 1.048 134 V CA -0.544 61.584 62.300 -0.286 0.000 0.964 134 V CB 1.796 33.445 31.823 -0.290 0.000 1.004 134 V HN 0.717 nan 8.190 nan 0.000 0.466 135 M N 4.594 124.154 119.600 -0.066 0.000 2.046 135 M HA 0.307 4.785 4.480 -0.004 0.000 0.309 135 M C -1.502 174.845 176.300 0.078 0.000 0.935 135 M CA -0.141 55.149 55.300 -0.017 0.000 0.915 135 M CB 1.677 34.308 32.600 0.051 0.000 1.474 135 M HN 0.785 nan 8.290 nan 0.000 0.415 136 W N 3.906 125.136 121.300 -0.116 0.000 2.294 136 W HA 0.634 5.291 4.660 -0.004 0.000 0.314 136 W C 0.064 176.505 176.519 -0.129 0.000 1.044 136 W CA -0.965 56.321 57.345 -0.098 0.000 1.284 136 W CB 1.208 30.608 29.460 -0.100 0.000 1.231 136 W HN 0.707 nan 8.180 nan 0.000 0.419 137 G N 4.116 112.599 108.800 -0.529 0.000 3.343 137 G HA2 0.286 4.243 3.960 -0.004 0.000 0.264 137 G HA3 0.286 4.243 3.960 -0.004 0.000 0.264 137 G C 0.930 175.238 174.900 -0.986 0.000 0.884 137 G CA 0.048 44.776 45.100 -0.620 0.000 1.916 137 G HN 0.864 nan 8.290 nan 0.000 0.618 138 G N 1.227 109.009 108.800 -1.698 0.000 2.432 138 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.219 138 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.219 138 G C 1.636 176.007 174.900 -0.881 0.000 1.135 138 G CA 0.126 43.984 45.100 -2.070 0.000 0.767 138 G HN 0.460 nan 8.290 nan 0.000 0.550 139 R N 0.408 120.570 120.500 -0.563 0.000 2.432 139 R HA 0.129 4.467 4.340 -0.004 0.000 0.260 139 R C -0.371 175.751 176.300 -0.296 0.000 0.935 139 R CA -0.068 55.844 56.100 -0.313 0.000 1.080 139 R CB 0.498 30.717 30.300 -0.134 0.000 1.155 139 R HN 0.254 nan 8.270 nan 0.000 0.531 140 E N 1.592 121.579 120.200 -0.355 0.000 2.029 140 E HA 0.376 4.724 4.350 -0.004 0.000 0.276 140 E C 0.656 176.846 176.600 -0.682 0.000 1.163 140 E CA 0.010 56.240 56.400 -0.285 0.000 0.909 140 E CB 0.883 30.502 29.700 -0.135 0.000 1.046 140 E HN 0.381 nan 8.360 nan 0.000 0.406 141 G N 1.150 109.422 108.800 -0.880 0.000 2.404 141 G HA2 0.386 4.344 3.960 -0.004 0.000 0.253 141 G HA3 0.386 4.344 3.960 -0.004 0.000 0.253 141 G C -1.044 173.481 174.900 -0.624 0.000 1.253 141 G CA -0.023 44.281 45.100 -1.327 0.000 0.917 141 G HN 0.658 nan 8.290 nan 0.000 0.480 142 S N -1.666 113.778 115.700 -0.427 0.000 2.615 142 S HA 0.678 5.145 4.470 -0.004 0.000 0.269 142 S C -0.183 174.252 174.600 -0.274 0.000 1.161 142 S CA -0.085 57.979 58.200 -0.226 0.000 0.817 142 S CB 2.211 65.362 63.200 -0.083 0.000 1.131 142 S HN 0.518 nan 8.310 nan 0.000 0.467 143 E N -0.431 119.537 120.200 -0.387 0.000 2.251 143 E HA 0.332 4.679 4.350 -0.004 0.000 0.194 143 E C -0.887 175.256 176.600 -0.762 0.000 0.964 143 E CA 0.753 56.746 56.400 -0.678 0.000 0.868 143 E CB 0.109 29.165 29.700 -1.074 0.000 0.828 143 E HN 0.648 nan 8.360 nan 0.000 0.481 144 Y N -0.057 120.237 120.300 -0.010 0.000 2.446 144 Y HA 0.274 4.821 4.550 -0.004 0.000 0.345 144 Y C 0.677 176.589 175.900 0.020 0.000 0.984 144 Y CA -1.113 56.990 58.100 0.005 0.000 1.058 144 Y CB 1.516 39.981 38.460 0.007 0.000 1.220 144 Y HN -0.210 nan 8.280 nan 0.000 0.455 145 D N 1.862 122.362 120.400 0.166 0.000 2.219 145 D HA -0.061 4.576 4.640 -0.004 0.000 0.205 145 D C 1.799 178.170 176.300 0.119 0.000 0.970 145 D CA 1.236 55.306 54.000 0.117 0.000 0.851 145 D CB -0.117 40.736 40.800 0.089 0.000 0.943 145 D HN 0.897 nan 8.370 nan 0.000 0.488 146 G N -0.251 108.625 108.800 0.127 0.000 3.284 146 G HA2 0.015 3.973 3.960 -0.004 0.000 0.236 146 G HA3 0.015 3.973 3.960 -0.004 0.000 0.236 146 G C 1.357 176.318 174.900 0.102 0.000 1.158 146 G CA -0.180 44.976 45.100 0.095 0.000 0.774 146 G HN 0.064 nan 8.290 nan 0.000 0.545 147 S N 0.098 115.880 115.700 0.137 0.000 2.453 147 S HA 0.100 4.567 4.470 -0.004 0.000 0.231 147 S C 0.963 175.636 174.600 0.122 0.000 1.005 147 S CA 0.773 59.054 58.200 0.135 0.000 0.949 147 S CB 0.136 63.434 63.200 0.163 0.000 0.774 147 S HN 0.218 nan 8.310 nan 0.000 0.510 148 K N 1.122 121.600 120.400 0.131 0.000 2.482 148 K HA 0.274 4.592 4.320 -0.004 0.000 0.257 148 K C -1.477 175.172 176.600 0.082 0.000 0.969 148 K CA -0.680 55.684 56.287 0.129 0.000 0.842 148 K CB 1.278 33.916 32.500 0.230 0.000 1.359 148 K HN -0.065 nan 8.250 nan 0.000 0.441 149 D N 2.581 123.010 120.400 0.049 0.000 2.347 149 D HA 0.145 4.783 4.640 -0.004 0.000 0.235 149 D C 0.946 177.231 176.300 -0.026 0.000 1.149 149 D CA -0.234 53.777 54.000 0.018 0.000 0.850 149 D CB 0.832 41.639 40.800 0.013 0.000 1.061 149 D HN 0.414 nan 8.370 nan 0.000 0.487 150 L N 3.450 124.650 121.223 -0.039 0.000 2.131 150 L HA -0.126 4.211 4.340 -0.004 0.000 0.210 150 L C 2.459 179.234 176.870 -0.157 0.000 1.092 150 L CA 1.244 56.006 54.840 -0.131 0.000 0.759 150 L CB -0.352 41.670 42.059 -0.061 0.000 0.903 150 L HN 0.458 nan 8.230 nan 0.000 0.435 151 A N 0.092 122.864 122.820 -0.079 0.000 1.897 151 A HA -0.023 4.295 4.320 -0.004 0.000 0.215 151 A C 2.564 180.115 177.584 -0.056 0.000 1.181 151 A CA 1.359 53.363 52.037 -0.055 0.000 0.620 151 A CB -0.624 18.362 19.000 -0.024 0.000 0.821 151 A HN 0.343 nan 8.150 nan 0.000 0.443 152 A N 0.016 122.809 122.820 -0.046 0.000 1.933 152 A HA 0.170 4.488 4.320 -0.004 0.000 0.218 152 A C 2.469 180.028 177.584 -0.042 0.000 1.175 152 A CA 1.974 53.995 52.037 -0.027 0.000 0.628 152 A CB -0.961 18.035 19.000 -0.006 0.000 0.814 152 A HN 1.020 nan 8.150 nan 0.000 0.444 153 A N -0.098 122.652 122.820 -0.116 0.000 1.908 153 A HA -0.095 4.223 4.320 -0.004 0.000 0.218 153 A C 2.167 179.646 177.584 -0.175 0.000 1.181 153 A CA 1.619 53.539 52.037 -0.195 0.000 0.627 153 A CB -0.607 18.076 19.000 -0.528 0.000 0.818 153 A HN 0.489 nan 8.150 nan 0.000 0.445 154 L N -0.678 120.443 121.223 -0.170 0.000 2.056 154 L HA -0.155 4.183 4.340 -0.004 0.000 0.207 154 L C 2.109 179.050 176.870 0.118 0.000 1.078 154 L CA 1.281 56.126 54.840 0.008 0.000 0.749 154 L CB -0.701 41.359 42.059 0.002 0.000 0.901 154 L HN 0.295 nan 8.230 nan 0.000 0.433 155 D N -0.023 120.404 120.400 0.045 0.000 2.097 155 D HA -0.144 4.494 4.640 -0.004 0.000 0.195 155 D C 2.370 178.703 176.300 0.055 0.000 0.989 155 D CA 0.985 55.010 54.000 0.042 0.000 0.827 155 D CB -0.168 40.638 40.800 0.011 0.000 0.966 155 D HN 0.144 nan 8.370 nan 0.000 0.456 156 R N 0.042 120.572 120.500 0.050 0.000 2.092 156 R HA -0.034 4.304 4.340 -0.004 0.000 0.231 156 R C 2.202 178.563 176.300 0.102 0.000 1.119 156 R CA 0.432 56.567 56.100 0.058 0.000 0.970 156 R CB -0.713 29.629 30.300 0.070 0.000 0.864 156 R HN 0.259 nan 8.270 nan 0.000 0.440 157 M N 0.830 120.532 119.600 0.170 0.000 2.086 157 M HA -0.123 4.354 4.480 -0.004 0.000 0.261 157 M C 2.309 178.848 176.300 0.398 0.000 1.067 157 M CA 1.656 57.123 55.300 0.278 0.000 1.116 157 M CB -0.259 32.402 32.600 0.102 0.000 1.348 157 M HN -0.061 nan 8.290 nan 0.000 0.407 158 R N -0.242 120.516 120.500 0.429 0.000 2.081 158 R HA -0.217 4.121 4.340 -0.004 0.000 0.235 158 R C 2.193 178.527 176.300 0.057 0.000 1.131 158 R CA 2.055 58.294 56.100 0.231 0.000 0.960 158 R CB -0.504 29.811 30.300 0.025 0.000 0.856 158 R HN 0.666 nan 8.270 nan 0.000 0.436 159 E N -0.766 119.435 120.200 0.002 0.000 2.051 159 E HA -0.156 4.192 4.350 -0.004 0.000 0.192 159 E C 1.816 178.304 176.600 -0.186 0.000 0.991 159 E CA 1.462 57.818 56.400 -0.073 0.000 0.799 159 E CB -0.337 29.323 29.700 -0.066 0.000 0.748 159 E HN 0.518 nan 8.360 nan 0.000 0.449 160 G N 0.571 109.147 108.800 -0.373 0.000 2.433 160 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 160 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 160 G C 1.663 176.236 174.900 -0.545 0.000 1.186 160 G CA 1.119 45.624 45.100 -0.993 0.000 0.779 160 G HN 0.254 nan 8.290 nan 0.000 0.543 161 V N 1.047 120.924 119.914 -0.062 0.000 2.427 161 V HA -0.109 4.009 4.120 -0.004 0.000 0.248 161 V C 2.457 178.626 176.094 0.126 0.000 1.051 161 V CA 2.020 64.441 62.300 0.202 0.000 1.048 161 V CB -0.339 31.722 31.823 0.396 0.000 0.666 161 V HN 0.228 nan 8.190 nan 0.000 0.456 162 D N -0.222 120.223 120.400 0.074 0.000 2.183 162 D HA -0.088 4.549 4.640 -0.004 0.000 0.203 162 D C 2.309 178.682 176.300 0.123 0.000 0.969 162 D CA 1.467 55.545 54.000 0.129 0.000 0.842 162 D CB -0.064 40.770 40.800 0.056 0.000 0.957 162 D HN 0.391 nan 8.370 nan 0.000 0.484 163 T N 0.382 114.938 114.554 0.005 0.000 2.701 163 T HA -0.079 4.268 4.350 -0.004 0.000 0.263 163 T C 2.022 176.720 174.700 -0.002 0.000 1.040 163 T CA 1.445 63.531 62.100 -0.022 0.000 1.147 163 T CB -0.308 68.497 68.868 -0.104 0.000 0.865 163 T HN 0.150 nan 8.240 nan 0.000 0.426 164 A N 1.546 124.362 122.820 -0.006 0.000 1.948 164 A HA 0.041 4.358 4.320 -0.004 0.000 0.220 164 A C 2.606 180.236 177.584 0.077 0.000 1.177 164 A CA 2.031 54.093 52.037 0.041 0.000 0.636 164 A CB -1.097 17.957 19.000 0.091 0.000 0.815 164 A HN 0.522 nan 8.150 nan 0.000 0.449 165 A N -0.708 122.157 122.820 0.076 0.000 1.898 165 A HA 0.184 4.502 4.320 -0.004 0.000 0.216 165 A C 2.412 179.918 177.584 -0.131 0.000 1.181 165 A CA 1.790 53.853 52.037 0.043 0.000 0.620 165 A CB -1.311 17.775 19.000 0.143 0.000 0.819 165 A HN 0.737 nan 8.150 nan 0.000 0.442 166 G N -1.914 106.759 108.800 -0.212 0.000 2.422 166 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.218 166 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.218 166 G C 1.530 176.342 174.900 -0.147 0.000 1.140 166 G CA 1.219 46.098 45.100 -0.368 0.000 0.775 166 G HN 0.563 nan 8.290 nan 0.000 0.545 167 Y N 1.166 121.368 120.300 -0.163 0.000 2.163 167 Y HA -0.001 4.547 4.550 -0.004 0.000 0.288 167 Y C 2.570 178.373 175.900 -0.162 0.000 1.136 167 Y CA 1.108 59.121 58.100 -0.145 0.000 1.147 167 Y CB -0.180 38.212 38.460 -0.113 0.000 0.987 167 Y HN 0.163 nan 8.280 nan 0.000 0.509 168 I N 0.266 120.781 120.570 -0.093 0.000 2.127 168 I HA -0.388 3.779 4.170 -0.004 0.000 0.241 168 I C 2.383 178.350 176.117 -0.251 0.000 1.075 168 I CA 1.867 63.086 61.300 -0.136 0.000 1.334 168 I CB -0.426 37.590 38.000 0.027 0.000 1.040 168 I HN 0.192 nan 8.210 nan 0.000 0.405 169 K N 0.455 120.732 120.400 -0.204 0.000 2.009 169 K HA -0.219 4.099 4.320 -0.004 0.000 0.210 169 K C 1.825 178.277 176.600 -0.248 0.000 1.049 169 K CA 1.869 58.035 56.287 -0.202 0.000 0.929 169 K CB -0.269 32.102 32.500 -0.216 0.000 0.714 169 K HN 0.256 nan 8.250 nan 0.000 0.440 170 D N 0.635 120.869 120.400 -0.277 0.000 2.123 170 D HA -0.137 4.501 4.640 -0.004 0.000 0.196 170 D C 1.572 177.639 176.300 -0.389 0.000 0.992 170 D CA 1.198 55.032 54.000 -0.277 0.000 0.833 170 D CB 0.061 40.729 40.800 -0.220 0.000 0.954 170 D HN 0.083 nan 8.370 nan 0.000 0.455 171 K N -0.384 119.633 120.400 -0.637 0.000 2.426 171 K HA 0.144 4.462 4.320 -0.004 0.000 0.193 171 K C 1.035 177.228 176.600 -0.679 0.000 1.028 171 K CA 0.495 56.287 56.287 -0.825 0.000 1.047 171 K CB 0.518 32.053 32.500 -1.609 0.000 0.821 171 K HN 0.149 nan 8.250 nan 0.000 0.513 172 G N 2.187 110.714 108.800 -0.454 0.000 2.295 172 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.287 172 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.287 172 G C -0.307 174.518 174.900 -0.125 0.000 1.055 172 G CA 0.104 45.062 45.100 -0.237 0.000 0.922 172 G HN 0.366 nan 8.290 nan 0.000 0.503 173 Y N -0.194 120.032 120.300 -0.123 0.000 2.301 173 Y HA 0.241 4.789 4.550 -0.003 0.000 0.328 173 Y C 1.204 177.070 175.900 -0.057 0.000 1.242 173 Y CA -0.961 57.087 58.100 -0.086 0.000 1.323 173 Y CB 0.752 39.151 38.460 -0.101 0.000 1.266 173 Y HN 0.165 nan 8.280 nan 0.000 0.527 174 N N 4.730 123.510 118.700 0.133 0.000 3.083 174 N HA 0.274 5.012 4.740 -0.004 0.000 0.260 174 N C -1.237 174.306 175.510 0.055 0.000 1.163 174 N CA 0.155 53.240 53.050 0.058 0.000 1.060 174 N CB 0.400 38.904 38.487 0.029 0.000 1.345 174 N HN 0.447 nan 8.380 nan 0.000 0.515 175 L N 0.944 122.212 121.223 0.074 0.000 2.434 175 L HA 0.507 4.844 4.340 -0.004 0.000 0.260 175 L C -0.162 176.772 176.870 0.107 0.000 0.983 175 L CA -0.730 54.163 54.840 0.088 0.000 0.820 175 L CB 2.737 44.857 42.059 0.103 0.000 1.361 175 L HN 0.103 nan 8.230 nan 0.000 0.410 176 R N 2.186 122.773 120.500 0.145 0.000 2.670 176 R HA 0.672 5.009 4.340 -0.004 0.000 0.289 176 R C -1.141 175.358 176.300 0.330 0.000 0.965 176 R CA -0.850 55.392 56.100 0.237 0.000 0.899 176 R CB 2.643 33.053 30.300 0.182 0.000 1.173 176 R HN 0.442 nan 8.270 nan 0.000 0.456 177 I N 1.596 122.381 120.570 0.360 0.000 2.385 177 I HA 0.385 4.552 4.170 -0.004 0.000 0.294 177 I C -0.006 176.279 176.117 0.279 0.000 0.988 177 I CA -0.358 61.145 61.300 0.338 0.000 1.265 177 I CB 1.785 39.973 38.000 0.313 0.000 1.388 177 I HN 0.583 nan 8.210 nan 0.000 0.480 178 A N 7.648 130.592 122.820 0.207 0.000 2.319 178 A HA 0.720 5.038 4.320 -0.004 0.000 0.310 178 A C -0.680 176.958 177.584 0.090 0.000 1.152 178 A CA -0.551 51.552 52.037 0.110 0.000 0.783 178 A CB 0.644 19.735 19.000 0.150 0.000 1.184 178 A HN 0.654 nan 8.150 nan 0.000 0.474 179 L N 1.631 122.903 121.223 0.083 0.000 2.326 179 L HA 0.457 4.794 4.340 -0.004 0.000 0.278 179 L C 0.526 177.466 176.870 0.117 0.000 1.092 179 L CA -0.253 54.651 54.840 0.107 0.000 0.810 179 L CB 1.297 43.430 42.059 0.123 0.000 1.153 179 L HN 0.827 nan 8.230 nan 0.000 0.439 180 E N 4.610 124.908 120.200 0.163 0.000 2.141 180 E HA 0.361 4.709 4.350 -0.004 0.000 0.259 180 E C -2.482 174.313 176.600 0.325 0.000 0.883 180 E CA -1.954 54.584 56.400 0.231 0.000 0.744 180 E CB 1.518 31.362 29.700 0.241 0.000 1.150 180 E HN 0.274 nan 8.360 nan 0.000 0.420 181 P HA 0.180 nan 4.420 nan 0.000 0.275 181 P C -1.324 176.155 177.300 0.299 0.000 1.228 181 P CA -0.282 62.953 63.100 0.226 0.000 0.786 181 P CB 0.741 32.552 31.700 0.185 0.000 0.927 182 K N 3.247 123.738 120.400 0.151 0.000 2.550 182 K HA 0.297 4.614 4.320 -0.004 0.000 0.252 182 K C -2.420 174.153 176.600 -0.046 0.000 0.943 182 K CA -1.845 54.425 56.287 -0.029 0.000 0.806 182 K CB 2.139 34.550 32.500 -0.147 0.000 1.289 182 K HN 0.070 nan 8.250 nan 0.000 0.435 183 P HA -0.099 nan 4.420 nan 0.000 0.218 183 P C -0.563 176.679 177.300 -0.097 0.000 1.152 183 P CA 0.905 63.963 63.100 -0.071 0.000 0.826 183 P CB 0.059 31.735 31.700 -0.040 0.000 0.790 184 N N -2.229 116.414 118.700 -0.095 0.000 3.116 184 N HA 0.117 4.854 4.740 -0.004 0.000 0.244 184 N C -1.392 174.074 175.510 -0.072 0.000 1.485 184 N CA -0.459 52.532 53.050 -0.098 0.000 0.884 184 N CB 0.908 39.347 38.487 -0.080 0.000 1.415 184 N HN -0.260 nan 8.380 nan 0.000 0.524 185 E N 0.188 120.351 120.200 -0.062 0.000 7.068 185 E HA -0.070 4.278 4.350 -0.004 0.000 0.216 185 E C -2.256 174.361 176.600 0.029 0.000 1.080 185 E CA -0.021 56.368 56.400 -0.019 0.000 1.549 185 E CB -0.118 29.585 29.700 0.005 0.000 0.929 185 E HN 0.641 nan 8.360 nan 0.000 0.281 186 P HA 0.005 nan 4.420 nan 0.000 0.240 186 P C 0.393 177.633 177.300 -0.099 0.000 1.190 186 P CA 0.282 63.356 63.100 -0.044 0.000 0.781 186 P CB 0.360 32.047 31.700 -0.022 0.000 0.931 187 R N 0.054 120.462 120.500 -0.154 0.000 2.531 187 R HA 0.334 4.672 4.340 -0.004 0.000 0.273 187 R C 1.931 178.124 176.300 -0.179 0.000 1.070 187 R CA 0.106 56.089 56.100 -0.196 0.000 1.112 187 R CB -0.827 29.303 30.300 -0.282 0.000 1.049 187 R HN 0.001 nan 8.270 nan 0.000 0.508 188 G N 0.822 109.501 108.800 -0.202 0.000 2.422 188 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.218 188 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.218 188 G C -0.071 174.732 174.900 -0.163 0.000 1.146 188 G CA 0.757 45.751 45.100 -0.176 0.000 0.769 188 G HN 0.483 nan 8.290 nan 0.000 0.547 189 D N -0.377 119.901 120.400 -0.203 0.000 2.696 189 D HA 0.428 5.065 4.640 -0.004 0.000 0.251 189 D C -0.684 175.427 176.300 -0.315 0.000 1.188 189 D CA -0.332 53.549 54.000 -0.199 0.000 0.876 189 D CB 2.304 43.015 40.800 -0.149 0.000 1.334 189 D HN 0.029 nan 8.370 nan 0.000 0.540 190 I N 1.931 122.332 120.570 -0.282 0.000 2.437 190 I HA 0.308 4.475 4.170 -0.004 0.000 0.298 190 I C 0.386 176.334 176.117 -0.282 0.000 0.984 190 I CA -0.774 60.306 61.300 -0.366 0.000 1.214 190 I CB 1.079 38.921 38.000 -0.263 0.000 1.365 190 I HN 0.153 nan 8.210 nan 0.000 0.469 191 F N 5.204 125.061 119.950 -0.155 0.000 2.459 191 F HA 0.226 4.751 4.527 -0.004 0.000 0.346 191 F C 0.757 176.455 175.800 -0.170 0.000 1.128 191 F CA -0.640 57.269 58.000 -0.152 0.000 1.268 191 F CB 0.381 39.296 39.000 -0.143 0.000 1.161 191 F HN 0.293 nan 8.300 nan 0.000 0.583 192 L N 1.816 123.068 121.223 0.047 0.000 3.632 192 L HA -0.196 4.141 4.340 -0.004 0.000 0.510 192 L C -1.875 174.981 176.870 -0.022 0.000 1.299 192 L CA -0.578 54.270 54.840 0.014 0.000 0.829 192 L CB -1.380 40.649 42.059 -0.051 0.000 1.559 192 L HN 0.471 nan 8.230 nan 0.000 0.857 193 P HA -0.079 nan 4.420 nan 0.000 0.221 193 P C 0.820 178.114 177.300 -0.010 0.000 1.150 193 P CA 1.847 64.864 63.100 -0.139 0.000 0.800 193 P CB 0.228 31.774 31.700 -0.258 0.000 0.787 194 T N -5.280 109.340 114.554 0.109 0.000 2.838 194 T HA 0.365 4.712 4.350 -0.004 0.000 0.292 194 T C 1.103 175.945 174.700 0.236 0.000 1.113 194 T CA -0.666 61.563 62.100 0.215 0.000 1.008 194 T CB 1.209 70.239 68.868 0.269 0.000 1.259 194 T HN -0.281 nan 8.240 nan 0.000 0.520 195 V N 1.410 121.438 119.914 0.190 0.000 2.282 195 V HA -0.080 4.037 4.120 -0.004 0.000 0.249 195 V C 2.939 179.114 176.094 0.134 0.000 1.057 195 V CA 2.811 65.197 62.300 0.144 0.000 1.032 195 V CB -1.512 30.371 31.823 0.099 0.000 0.645 195 V HN 1.099 nan 8.190 nan 0.000 0.447 196 G N -1.090 107.779 108.800 0.116 0.000 2.446 196 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.217 196 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.217 196 G C 1.262 176.165 174.900 0.005 0.000 1.168 196 G CA 1.400 46.516 45.100 0.026 0.000 0.771 196 G HN 0.657 nan 8.290 nan 0.000 0.551 197 H N 0.201 119.322 119.070 0.084 0.000 2.353 197 H HA 0.029 4.582 4.556 -0.004 0.000 0.300 197 H C 2.830 178.229 175.328 0.119 0.000 1.090 197 H CA 1.285 57.389 56.048 0.093 0.000 1.327 197 H CB -0.571 29.237 29.762 0.076 0.000 1.383 197 H HN 0.365 nan 8.280 nan 0.000 0.508 198 G N 0.545 109.482 108.800 0.228 0.000 2.446 198 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.217 198 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.217 198 G C 1.673 176.690 174.900 0.194 0.000 1.168 198 G CA 0.900 46.113 45.100 0.188 0.000 0.771 198 G HN 0.285 nan 8.290 nan 0.000 0.551 199 L N 0.599 121.902 121.223 0.134 0.000 2.046 199 L HA -0.090 4.248 4.340 -0.004 0.000 0.208 199 L C 3.447 180.375 176.870 0.096 0.000 1.077 199 L CA 1.094 55.991 54.840 0.095 0.000 0.747 199 L CB -0.440 41.666 42.059 0.078 0.000 0.896 199 L HN 0.328 nan 8.230 nan 0.000 0.432 200 A N -0.066 122.816 122.820 0.103 0.000 1.858 200 A HA -0.286 4.031 4.320 -0.004 0.000 0.216 200 A C 2.178 179.837 177.584 0.124 0.000 1.190 200 A CA 1.677 53.765 52.037 0.085 0.000 0.617 200 A CB -0.957 18.077 19.000 0.058 0.000 0.827 200 A HN 0.398 nan 8.150 nan 0.000 0.443 201 F N 0.905 120.877 119.950 0.036 0.000 2.091 201 F HA -0.226 4.299 4.527 -0.003 0.000 0.299 201 F C 1.951 177.767 175.800 0.027 0.000 1.103 201 F CA 1.947 59.971 58.000 0.039 0.000 1.228 201 F CB -0.322 38.717 39.000 0.064 0.000 0.984 201 F HN 0.201 nan 8.300 nan 0.000 0.477 202 I N 0.363 120.980 120.570 0.078 0.000 2.315 202 I HA -0.276 3.892 4.170 -0.004 0.000 0.251 202 I C 1.849 177.891 176.117 -0.125 0.000 1.125 202 I CA 1.274 62.542 61.300 -0.053 0.000 1.392 202 I CB -0.585 37.435 38.000 0.034 0.000 1.065 202 I HN 0.143 nan 8.210 nan 0.000 0.424 203 E N 0.536 120.684 120.200 -0.086 0.000 2.516 203 E HA -0.128 4.220 4.350 -0.004 0.000 0.199 203 E C 1.563 178.090 176.600 -0.121 0.000 1.069 203 E CA 0.609 56.960 56.400 -0.081 0.000 0.876 203 E CB -0.059 29.617 29.700 -0.039 0.000 0.843 203 E HN 0.566 nan 8.360 nan 0.000 0.530 204 Q N -0.450 119.232 119.800 -0.196 0.000 2.217 204 Q HA 0.230 4.567 4.340 -0.004 0.000 0.217 204 Q C 0.780 176.615 176.000 -0.274 0.000 0.844 204 Q CA -0.063 55.610 55.803 -0.216 0.000 0.957 204 Q CB 0.902 29.501 28.738 -0.231 0.000 1.127 204 Q HN 0.260 nan 8.270 nan 0.000 0.503 205 L N 1.011 122.050 121.223 -0.308 0.000 2.439 205 L HA 0.147 4.485 4.340 -0.004 0.000 0.261 205 L C 1.794 178.533 176.870 -0.218 0.000 1.153 205 L CA -0.068 54.605 54.840 -0.278 0.000 0.808 205 L CB 0.759 42.678 42.059 -0.233 0.000 1.126 205 L HN 0.113 nan 8.230 nan 0.000 0.460 206 E N 0.538 120.578 120.200 -0.267 0.000 2.086 206 E HA -0.110 4.238 4.350 -0.004 0.000 0.190 206 E C 0.530 176.826 176.600 -0.507 0.000 0.975 206 E CA 0.644 56.807 56.400 -0.394 0.000 0.813 206 E CB 0.331 29.729 29.700 -0.503 0.000 0.768 206 E HN 0.578 nan 8.360 nan 0.000 0.457 207 H N -0.418 118.634 119.070 -0.029 0.000 2.591 207 H HA 0.197 4.750 4.556 -0.004 0.000 0.302 207 H C 1.214 176.550 175.328 0.013 0.000 1.163 207 H CA 0.419 56.466 56.048 -0.002 0.000 1.049 207 H CB 0.412 30.182 29.762 0.014 0.000 1.543 207 H HN 0.265 nan 8.280 nan 0.000 0.523 208 G N 1.315 110.134 108.800 0.031 0.000 2.485 208 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.221 208 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.221 208 G C 1.545 176.497 174.900 0.086 0.000 1.115 208 G CA 0.935 46.053 45.100 0.031 0.000 0.751 208 G HN 0.520 nan 8.290 nan 0.000 0.567 209 D N 1.518 121.982 120.400 0.106 0.000 2.182 209 D HA -0.175 4.462 4.640 -0.004 0.000 0.201 209 D C 2.184 178.604 176.300 0.200 0.000 0.986 209 D CA 1.265 55.342 54.000 0.128 0.000 0.847 209 D CB -0.433 40.423 40.800 0.093 0.000 0.942 209 D HN 0.610 nan 8.370 nan 0.000 0.467 210 I N -1.734 118.963 120.570 0.211 0.000 3.914 210 I HA 0.278 4.445 4.170 -0.004 0.000 0.333 210 I C -0.540 175.805 176.117 0.380 0.000 1.449 210 I CA -0.692 60.773 61.300 0.275 0.000 1.135 210 I CB 0.753 38.855 38.000 0.170 0.000 1.073 210 I HN -0.303 nan 8.210 nan 0.000 0.401 211 V N 1.562 121.646 119.914 0.282 0.000 2.448 211 V HA 0.903 5.021 4.120 -0.004 0.000 0.295 211 V C 0.545 176.498 176.094 -0.236 0.000 1.025 211 V CA -0.209 62.167 62.300 0.126 0.000 0.859 211 V CB 0.967 32.860 31.823 0.116 0.000 0.988 211 V HN 0.436 nan 8.190 nan 0.000 0.431 212 G N 3.531 111.923 108.800 -0.680 0.000 3.058 212 G HA2 0.772 4.730 3.960 -0.004 0.000 0.282 212 G HA3 0.772 4.730 3.960 -0.004 0.000 0.282 212 G C -1.447 173.136 174.900 -0.528 0.000 1.248 212 G CA -0.721 43.621 45.100 -1.262 0.000 0.822 212 G HN 0.505 nan 8.290 nan 0.000 0.579 213 L N -0.364 120.640 121.223 -0.365 0.000 2.303 213 L HA 0.545 4.883 4.340 -0.004 0.000 0.266 213 L C -0.881 176.011 176.870 0.037 0.000 1.011 213 L CA -0.907 53.888 54.840 -0.074 0.000 0.818 213 L CB 2.310 44.357 42.059 -0.020 0.000 1.326 213 L HN 0.593 nan 8.230 nan 0.000 0.435 214 N N 1.278 120.031 118.700 0.087 0.000 2.750 214 N HA 0.329 5.067 4.740 -0.004 0.000 0.253 214 N C -2.757 172.825 175.510 0.121 0.000 1.408 214 N CA -1.357 51.775 53.050 0.135 0.000 0.780 214 N CB 1.091 39.657 38.487 0.133 0.000 1.191 214 N HN 0.110 nan 8.380 nan 0.000 0.511 215 P HA 0.126 nan 4.420 nan 0.000 0.271 215 P C -0.898 176.504 177.300 0.170 0.000 1.218 215 P CA 0.106 63.314 63.100 0.180 0.000 0.780 215 P CB 0.759 32.567 31.700 0.179 0.000 0.901 216 E N 0.665 120.896 120.200 0.051 0.000 2.224 216 E HA 0.227 4.575 4.350 -0.004 0.000 0.265 216 E C 0.406 176.748 176.600 -0.429 0.000 0.878 216 E CA -0.483 55.741 56.400 -0.293 0.000 0.759 216 E CB 0.880 30.085 29.700 -0.825 0.000 1.164 216 E HN 0.262 nan 8.360 nan 0.000 0.414 217 T N 2.824 116.864 114.554 -0.857 0.000 2.565 217 T HA -0.243 4.104 4.350 -0.004 0.000 0.265 217 T C 1.597 175.962 174.700 -0.559 0.000 1.082 217 T CA 1.828 63.151 62.100 -1.295 0.000 1.173 217 T CB -0.545 67.860 68.868 -0.772 0.000 0.864 217 T HN 0.739 nan 8.240 nan 0.000 0.425 218 G N 0.398 109.008 108.800 -0.316 0.000 2.432 218 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.219 218 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.219 218 G C 1.226 176.141 174.900 0.025 0.000 1.135 218 G CA 0.900 45.923 45.100 -0.129 0.000 0.767 218 G HN 0.689 nan 8.290 nan 0.000 0.550 219 H N 0.166 119.174 119.070 -0.102 0.000 2.326 219 H HA -0.010 4.544 4.556 -0.004 0.000 0.301 219 H C 2.517 177.854 175.328 0.016 0.000 1.081 219 H CA 0.898 56.925 56.048 -0.034 0.000 1.334 219 H CB 0.265 30.024 29.762 -0.005 0.000 1.385 219 H HN 0.272 nan 8.280 nan 0.000 0.504 220 E N 1.240 121.557 120.200 0.195 0.000 2.150 220 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 220 E C 2.032 178.702 176.600 0.117 0.000 0.985 220 E CA 0.746 57.261 56.400 0.192 0.000 0.814 220 E CB -0.180 29.709 29.700 0.314 0.000 0.752 220 E HN 0.650 nan 8.360 nan 0.000 0.466 221 Q N -0.068 119.770 119.800 0.064 0.000 2.291 221 Q HA 0.025 4.362 4.340 -0.004 0.000 0.205 221 Q C 2.027 178.030 176.000 0.004 0.000 0.970 221 Q CA 0.728 56.543 55.803 0.020 0.000 0.876 221 Q CB -0.180 28.546 28.738 -0.021 0.000 0.935 221 Q HN 0.280 nan 8.270 nan 0.000 0.455 222 M N -0.431 119.176 119.600 0.011 0.000 2.476 222 M HA -0.049 4.429 4.480 -0.004 0.000 0.262 222 M C 1.658 177.962 176.300 0.006 0.000 1.079 222 M CA 0.931 56.229 55.300 -0.004 0.000 1.104 222 M CB 0.223 32.818 32.600 -0.009 0.000 1.409 222 M HN 0.144 nan 8.290 nan 0.000 0.467 223 A N -0.528 122.307 122.820 0.025 0.000 2.348 223 A HA 0.497 4.815 4.320 -0.004 0.000 0.224 223 A C 1.485 179.083 177.584 0.024 0.000 1.227 223 A CA 0.431 52.484 52.037 0.026 0.000 0.885 223 A CB -0.421 18.605 19.000 0.043 0.000 0.933 223 A HN 0.558 nan 8.150 nan 0.000 0.506 224 G N -0.369 108.441 108.800 0.017 0.000 2.176 224 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.252 224 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.252 224 G C 0.095 174.999 174.900 0.007 0.000 1.024 224 G CA 0.511 45.615 45.100 0.006 0.000 0.755 224 G HN 0.444 nan 8.290 nan 0.000 0.507 225 L N -0.267 120.974 121.223 0.030 0.000 2.439 225 L HA 0.377 4.714 4.340 -0.004 0.000 0.259 225 L C 0.791 177.675 176.870 0.023 0.000 1.129 225 L CA -0.979 53.880 54.840 0.030 0.000 0.803 225 L CB 0.729 42.832 42.059 0.072 0.000 1.161 225 L HN 0.171 nan 8.230 nan 0.000 0.462 226 N N 0.885 119.561 118.700 -0.039 0.000 2.406 226 N HA 0.012 4.749 4.740 -0.004 0.000 0.251 226 N C 0.484 176.027 175.510 0.056 0.000 1.069 226 N CA 0.041 53.036 53.050 -0.091 0.000 0.947 226 N CB 0.723 38.932 38.487 -0.462 0.000 1.111 226 N HN 0.536 nan 8.380 nan 0.000 0.497 227 F N 3.412 123.356 119.950 -0.009 0.000 2.171 227 F HA -0.183 4.342 4.527 -0.004 0.000 0.300 227 F C 1.869 177.709 175.800 0.066 0.000 1.090 227 F CA 1.428 59.451 58.000 0.037 0.000 1.293 227 F CB 0.200 39.228 39.000 0.047 0.000 1.013 227 F HN 0.426 nan 8.300 nan 0.000 0.486 228 T N -1.072 113.495 114.554 0.021 0.000 2.777 228 T HA -0.191 4.156 4.350 -0.004 0.000 0.266 228 T C 1.657 176.387 174.700 0.051 0.000 1.040 228 T CA 1.742 63.841 62.100 -0.002 0.000 1.141 228 T CB -0.663 68.284 68.868 0.131 0.000 0.868 228 T HN 0.501 nan 8.240 nan 0.000 0.444 229 H N 0.239 119.265 119.070 -0.073 0.000 2.353 229 H HA -0.030 4.523 4.556 -0.004 0.000 0.300 229 H C 2.714 177.991 175.328 -0.085 0.000 1.090 229 H CA 0.722 56.726 56.048 -0.073 0.000 1.327 229 H CB -0.285 29.435 29.762 -0.070 0.000 1.383 229 H HN 0.422 nan 8.280 nan 0.000 0.508 230 G N 1.666 110.481 108.800 0.025 0.000 2.433 230 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.216 230 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.216 230 G C 1.799 176.636 174.900 -0.104 0.000 1.186 230 G CA 1.190 46.271 45.100 -0.033 0.000 0.779 230 G HN 0.519 nan 8.290 nan 0.000 0.543 231 I N -0.853 119.543 120.570 -0.290 0.000 2.394 231 I HA 0.159 4.327 4.170 -0.004 0.000 0.251 231 I C 2.822 178.904 176.117 -0.058 0.000 1.136 231 I CA 1.318 62.456 61.300 -0.270 0.000 1.425 231 I CB -0.391 37.274 38.000 -0.558 0.000 1.079 231 I HN 0.142 nan 8.210 nan 0.000 0.425 232 A N 0.997 123.826 122.820 0.014 0.000 1.883 232 A HA -0.310 4.008 4.320 -0.004 0.000 0.217 232 A C 2.495 180.190 177.584 0.185 0.000 1.186 232 A CA 2.311 54.468 52.037 0.200 0.000 0.624 232 A CB -0.977 18.128 19.000 0.175 0.000 0.822 232 A HN 0.677 nan 8.150 nan 0.000 0.444 233 Q N -0.854 118.994 119.800 0.080 0.000 2.124 233 Q HA -0.118 4.220 4.340 -0.004 0.000 0.202 233 Q C 2.221 178.353 176.000 0.220 0.000 0.977 233 Q CA 1.479 57.355 55.803 0.121 0.000 0.850 233 Q CB -0.318 28.442 28.738 0.037 0.000 0.901 233 Q HN 0.640 nan 8.270 nan 0.000 0.429 234 A N 0.819 123.719 122.820 0.134 0.000 1.873 234 A HA -0.161 4.157 4.320 -0.004 0.000 0.215 234 A C 2.024 179.711 177.584 0.171 0.000 1.186 234 A CA 0.950 53.059 52.037 0.119 0.000 0.616 234 A CB -0.757 18.271 19.000 0.046 0.000 0.823 234 A HN 0.498 nan 8.150 nan 0.000 0.442 235 L N -1.956 119.393 121.223 0.210 0.000 2.046 235 L HA -0.193 4.144 4.340 -0.004 0.000 0.208 235 L C 2.468 179.526 176.870 0.312 0.000 1.077 235 L CA 1.988 56.997 54.840 0.281 0.000 0.747 235 L CB -0.400 41.860 42.059 0.334 0.000 0.896 235 L HN 0.787 nan 8.230 nan 0.000 0.432 236 W N 0.704 122.061 121.300 0.095 0.000 2.321 236 W HA -0.273 4.385 4.660 -0.003 0.000 0.306 236 W C 2.219 178.745 176.519 0.012 0.000 1.217 236 W CA 2.090 59.428 57.345 -0.013 0.000 1.257 236 W CB -0.168 29.235 29.460 -0.096 0.000 1.145 236 W HN 0.163 nan 8.180 nan 0.000 0.509 237 A N -0.329 122.527 122.820 0.060 0.000 2.169 237 A HA 0.064 4.382 4.320 -0.004 0.000 0.212 237 A C 0.730 178.300 177.584 -0.023 0.000 1.153 237 A CA 0.930 52.900 52.037 -0.112 0.000 0.756 237 A CB -0.525 18.496 19.000 0.035 0.000 0.813 237 A HN 0.387 nan 8.150 nan 0.000 0.471 238 E N -1.180 119.065 120.200 0.076 0.000 2.287 238 E HA -0.158 4.189 4.350 -0.004 0.000 0.229 238 E C -0.221 176.532 176.600 0.255 0.000 1.194 238 E CA 0.445 56.937 56.400 0.154 0.000 0.704 238 E CB -0.636 29.122 29.700 0.096 0.000 1.216 238 E HN 0.390 nan 8.360 nan 0.000 0.381 239 K N 0.029 120.550 120.400 0.200 0.000 2.447 239 K HA 0.146 4.463 4.320 -0.004 0.000 0.205 239 K C 0.022 176.668 176.600 0.077 0.000 1.059 239 K CA -0.372 55.954 56.287 0.065 0.000 1.065 239 K CB 0.530 32.989 32.500 -0.068 0.000 0.885 239 K HN 0.128 nan 8.250 nan 0.000 0.545 240 L N 2.229 123.611 121.223 0.265 0.000 2.404 240 L HA 0.207 4.545 4.340 -0.004 0.000 0.277 240 L C 0.209 177.394 176.870 0.526 0.000 1.184 240 L CA 0.155 55.139 54.840 0.240 0.000 1.013 240 L CB -0.420 41.719 42.059 0.132 0.000 1.318 240 L HN -0.092 nan 8.230 nan 0.000 0.435 241 F N 2.330 122.403 119.950 0.205 0.000 2.619 241 F HA 0.227 4.751 4.527 -0.004 0.000 0.293 241 F C 1.192 177.216 175.800 0.373 0.000 1.119 241 F CA 0.026 58.181 58.000 0.258 0.000 1.445 241 F CB -0.525 38.586 39.000 0.186 0.000 1.119 241 F HN 0.538 nan 8.300 nan 0.000 0.573 242 H N -1.524 117.756 119.070 0.350 0.000 2.981 242 H HA 0.505 5.058 4.556 -0.004 0.000 0.327 242 H C -1.531 173.823 175.328 0.043 0.000 1.342 242 H CA -0.761 55.434 56.048 0.246 0.000 1.123 242 H CB 2.093 31.948 29.762 0.155 0.000 1.851 242 H HN -0.037 nan 8.280 nan 0.000 0.531 243 I N 1.758 122.206 120.570 -0.202 0.000 2.827 243 I HA 0.199 4.367 4.170 -0.004 0.000 0.298 243 I C -1.479 174.605 176.117 -0.057 0.000 1.235 243 I CA -0.628 60.592 61.300 -0.133 0.000 1.021 243 I CB 2.181 39.979 38.000 -0.338 0.000 1.259 243 I HN 0.444 nan 8.210 nan 0.000 0.427 244 D N 7.509 127.917 120.400 0.012 0.000 2.381 244 D HA 0.504 5.142 4.640 -0.004 0.000 0.235 244 D C -0.899 175.293 176.300 -0.179 0.000 1.068 244 D CA 0.060 54.053 54.000 -0.013 0.000 0.832 244 D CB 2.014 42.829 40.800 0.025 0.000 1.101 244 D HN 0.302 nan 8.370 nan 0.000 0.515 245 L N 3.408 124.453 121.223 -0.296 0.000 2.307 245 L HA 0.522 4.860 4.340 -0.004 0.000 0.284 245 L C 0.249 177.114 176.870 -0.009 0.000 1.023 245 L CA -0.680 53.978 54.840 -0.304 0.000 0.810 245 L CB 0.942 42.536 42.059 -0.774 0.000 1.231 245 L HN 0.411 nan 8.230 nan 0.000 0.423 246 N N 1.632 120.407 118.700 0.126 0.000 3.441 246 N HA 0.547 5.285 4.740 -0.004 0.000 0.313 246 N C -0.995 174.586 175.510 0.119 0.000 1.526 246 N CA -0.575 52.563 53.050 0.146 0.000 0.871 246 N CB 1.133 39.642 38.487 0.038 0.000 1.779 246 N HN 0.469 nan 8.380 nan 0.000 0.529 247 G N -1.439 107.371 108.800 0.018 0.000 2.519 247 G HA2 0.571 4.529 3.960 -0.004 0.000 0.307 247 G HA3 0.571 4.529 3.960 -0.004 0.000 0.307 247 G C -1.683 173.175 174.900 -0.069 0.000 1.266 247 G CA -0.317 44.760 45.100 -0.038 0.000 0.970 247 G HN 0.664 nan 8.290 nan 0.000 0.481 248 Q N 0.017 119.764 119.800 -0.087 0.000 2.289 248 Q HA 0.434 4.772 4.340 -0.004 0.000 0.270 248 Q C -0.707 175.235 176.000 -0.096 0.000 1.038 248 Q CA -0.542 55.194 55.803 -0.111 0.000 0.812 248 Q CB 1.539 30.208 28.738 -0.115 0.000 1.300 248 Q HN 0.503 nan 8.270 nan 0.000 0.427 249 R N 2.786 123.221 120.500 -0.107 0.000 3.070 249 R HA 0.630 4.967 4.340 -0.004 0.000 0.252 249 R C -0.146 176.105 176.300 -0.081 0.000 1.370 249 R CA 0.238 56.290 56.100 -0.079 0.000 1.482 249 R CB 0.393 30.656 30.300 -0.062 0.000 1.220 249 R HN 0.941 nan 8.270 nan 0.000 0.622 250 G N 1.426 110.184 108.800 -0.071 0.000 2.655 250 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.680 250 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.680 250 G C -0.386 174.475 174.900 -0.066 0.000 1.302 250 G CA -1.100 43.966 45.100 -0.057 0.000 0.872 250 G HN 0.370 nan 8.290 nan 0.000 0.540 251 I N 1.986 122.531 120.570 -0.041 0.000 2.363 251 I HA 0.470 4.637 4.170 -0.004 0.000 0.292 251 I C 0.789 176.890 176.117 -0.028 0.000 1.075 251 I CA 0.342 61.622 61.300 -0.032 0.000 1.333 251 I CB 0.332 38.324 38.000 -0.014 0.000 1.415 251 I HN 0.872 nan 8.210 nan 0.000 0.502 252 K N 5.275 125.648 120.400 -0.046 0.000 2.719 252 K HA 0.256 4.574 4.320 -0.004 0.000 0.281 252 K C -0.859 175.723 176.600 -0.029 0.000 0.991 252 K CA -1.081 55.204 56.287 -0.003 0.000 0.760 252 K CB 0.474 32.961 32.500 -0.021 0.000 1.438 252 K HN 0.268 nan 8.250 nan 0.000 0.350 253 Y N 1.243 121.543 120.300 0.001 0.000 2.757 253 Y HA 0.071 4.619 4.550 -0.004 0.000 0.344 253 Y C -0.114 175.776 175.900 -0.017 0.000 1.263 253 Y CA -0.374 57.724 58.100 -0.004 0.000 1.493 253 Y CB 0.002 38.471 38.460 0.016 0.000 1.342 253 Y HN 0.477 nan 8.280 nan 0.000 0.627 254 D N 3.157 123.532 120.400 -0.042 0.000 2.382 254 D HA -0.031 4.607 4.640 -0.004 0.000 0.259 254 D C -0.003 176.185 176.300 -0.186 0.000 1.224 254 D CA -0.133 53.790 54.000 -0.127 0.000 0.894 254 D CB 1.311 42.081 40.800 -0.051 0.000 1.127 254 D HN 0.867 nan 8.370 nan 0.000 0.487 255 Q N 0.917 120.520 119.800 -0.328 0.000 2.163 255 Q HA -0.069 4.269 4.340 -0.004 0.000 0.198 255 Q C -0.266 175.654 176.000 -0.134 0.000 0.954 255 Q CA 0.150 55.798 55.803 -0.257 0.000 0.851 255 Q CB 0.138 28.699 28.738 -0.295 0.000 0.928 255 Q HN 0.507 nan 8.270 nan 0.000 0.459 256 D N 0.679 121.005 120.400 -0.124 0.000 2.699 256 D HA -0.152 4.486 4.640 -0.004 0.000 0.239 256 D C -0.641 175.652 176.300 -0.012 0.000 1.136 256 D CA 0.655 54.602 54.000 -0.090 0.000 0.668 256 D CB -1.418 39.276 40.800 -0.176 0.000 1.060 256 D HN 0.226 nan 8.370 nan 0.000 0.429 257 L N -1.017 120.207 121.223 0.002 0.000 2.482 257 L HA 0.350 4.688 4.340 -0.004 0.000 0.242 257 L C 1.445 178.334 176.870 0.031 0.000 1.210 257 L CA -0.965 53.900 54.840 0.042 0.000 0.819 257 L CB 0.290 42.367 42.059 0.029 0.000 1.203 257 L HN -0.199 nan 8.230 nan 0.000 0.495 258 V N 0.461 120.285 119.914 -0.150 0.000 2.872 258 V HA -0.117 4.001 4.120 -0.004 0.000 0.307 258 V C 0.186 176.134 176.094 -0.242 0.000 1.072 258 V CA -0.054 61.986 62.300 -0.434 0.000 1.148 258 V CB 0.481 31.744 31.823 -0.934 0.000 0.954 258 V HN 0.367 nan 8.190 nan 0.000 0.490 259 F N 3.706 123.474 119.950 -0.303 0.000 2.602 259 F HA 0.451 4.976 4.527 -0.004 0.000 0.385 259 F C 1.221 176.973 175.800 -0.079 0.000 1.063 259 F CA 0.935 58.874 58.000 -0.101 0.000 1.233 259 F CB 0.083 39.134 39.000 0.085 0.000 1.067 259 F HN 0.772 nan 8.300 nan 0.000 0.564 260 G N 4.414 112.847 108.800 -0.611 0.000 2.213 260 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.236 260 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.236 260 G C 0.885 175.752 174.900 -0.054 0.000 0.991 260 G CA 0.284 45.147 45.100 -0.395 0.000 0.629 260 G HN 0.818 nan 8.290 nan 0.000 0.517 261 H N 0.582 119.539 119.070 -0.187 0.000 2.529 261 H HA 0.377 4.931 4.556 -0.004 0.000 0.277 261 H C 1.926 177.190 175.328 -0.107 0.000 1.004 261 H CA 0.084 56.060 56.048 -0.120 0.000 1.167 261 H CB 0.707 30.420 29.762 -0.080 0.000 1.445 261 H HN 0.492 nan 8.280 nan 0.000 0.554 262 G N 0.213 109.001 108.800 -0.020 0.000 3.392 262 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.188 262 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.188 262 G C -0.399 174.457 174.900 -0.073 0.000 1.485 262 G CA -0.302 44.765 45.100 -0.055 0.000 0.943 262 G HN 0.123 nan 8.290 nan 0.000 0.627 263 D N 0.825 121.180 120.400 -0.075 0.000 2.383 263 D HA 0.117 4.755 4.640 -0.004 0.000 0.245 263 D C 1.426 177.682 176.300 -0.073 0.000 1.263 263 D CA -0.464 53.502 54.000 -0.056 0.000 0.936 263 D CB 0.999 41.781 40.800 -0.031 0.000 1.053 263 D HN 0.042 nan 8.370 nan 0.000 0.507 264 L N 3.917 125.091 121.223 -0.082 0.000 1.994 264 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 264 L C 2.108 178.952 176.870 -0.045 0.000 1.071 264 L CA 1.879 56.658 54.840 -0.103 0.000 0.745 264 L CB -0.849 41.145 42.059 -0.109 0.000 0.892 264 L HN 0.369 nan 8.230 nan 0.000 0.431 265 T N -1.560 112.991 114.554 -0.005 0.000 2.720 265 T HA -0.216 4.132 4.350 -0.004 0.000 0.268 265 T C 2.088 176.929 174.700 0.235 0.000 1.037 265 T CA 1.651 63.806 62.100 0.092 0.000 1.144 265 T CB -0.491 68.439 68.868 0.103 0.000 0.864 265 T HN 0.442 nan 8.240 nan 0.000 0.444 266 S N 0.792 116.591 115.700 0.165 0.000 2.382 266 S HA -0.061 4.407 4.470 -0.004 0.000 0.228 266 S C 2.394 177.122 174.600 0.214 0.000 1.027 266 S CA 1.238 59.565 58.200 0.212 0.000 0.991 266 S CB -0.546 62.733 63.200 0.132 0.000 0.823 266 S HN 0.528 nan 8.310 nan 0.000 0.469 267 A N 0.815 123.678 122.820 0.072 0.000 1.908 267 A HA -0.053 4.264 4.320 -0.004 0.000 0.218 267 A C 1.942 179.568 177.584 0.070 0.000 1.181 267 A CA 1.748 53.757 52.037 -0.047 0.000 0.627 267 A CB -1.177 17.518 19.000 -0.507 0.000 0.818 267 A HN 0.667 nan 8.150 nan 0.000 0.445 268 F N -0.222 119.659 119.950 -0.115 0.000 2.065 268 F HA -0.217 4.307 4.527 -0.004 0.000 0.298 268 F C 1.908 177.591 175.800 -0.194 0.000 1.112 268 F CA 1.972 59.846 58.000 -0.211 0.000 1.212 268 F CB -0.566 38.215 39.000 -0.365 0.000 0.975 268 F HN 0.223 nan 8.300 nan 0.000 0.476 269 F N -0.202 119.726 119.950 -0.036 0.000 2.365 269 F HA -0.143 4.382 4.527 -0.004 0.000 0.300 269 F C 2.418 178.185 175.800 -0.055 0.000 1.090 269 F CA 1.464 59.407 58.000 -0.095 0.000 1.408 269 F CB -0.927 38.099 39.000 0.043 0.000 1.060 269 F HN -0.093 nan 8.300 nan 0.000 0.534 270 T N -0.440 114.231 114.554 0.196 0.000 2.737 270 T HA -0.128 4.220 4.350 -0.004 0.000 0.265 270 T C 2.241 176.981 174.700 0.067 0.000 1.038 270 T CA 1.342 63.560 62.100 0.196 0.000 1.144 270 T CB -0.477 68.650 68.868 0.432 0.000 0.866 270 T HN -0.006 nan 8.240 nan 0.000 0.434 271 V N 1.918 121.832 119.914 0.001 0.000 2.295 271 V HA -0.211 3.907 4.120 -0.004 0.000 0.246 271 V C 2.351 178.323 176.094 -0.204 0.000 1.049 271 V CA 2.173 64.361 62.300 -0.188 0.000 1.024 271 V CB -0.722 30.910 31.823 -0.318 0.000 0.648 271 V HN 0.545 nan 8.190 nan 0.000 0.447 272 D N -0.046 120.182 120.400 -0.288 0.000 2.116 272 D HA -0.236 4.401 4.640 -0.004 0.000 0.193 272 D C 2.134 178.358 176.300 -0.128 0.000 0.998 272 D CA 1.842 55.701 54.000 -0.236 0.000 0.836 272 D CB -0.174 40.435 40.800 -0.318 0.000 0.951 272 D HN 0.389 nan 8.370 nan 0.000 0.449 273 L N -0.307 120.854 121.223 -0.103 0.000 2.056 273 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 273 L C 2.263 179.044 176.870 -0.149 0.000 1.078 273 L CA 0.961 55.690 54.840 -0.186 0.000 0.749 273 L CB -0.160 41.799 42.059 -0.166 0.000 0.901 273 L HN 0.198 nan 8.230 nan 0.000 0.433 274 L N -0.580 120.614 121.223 -0.049 0.000 2.056 274 L HA -0.147 4.190 4.340 -0.004 0.000 0.207 274 L C 2.704 179.612 176.870 0.063 0.000 1.078 274 L CA 0.903 55.777 54.840 0.057 0.000 0.749 274 L CB -0.617 41.539 42.059 0.163 0.000 0.901 274 L HN 0.234 nan 8.230 nan 0.000 0.433 275 E N 0.145 120.361 120.200 0.026 0.000 2.033 275 E HA -0.078 4.269 4.350 -0.004 0.000 0.189 275 E C 1.909 178.496 176.600 -0.022 0.000 0.979 275 E CA 0.989 57.401 56.400 0.019 0.000 0.802 275 E CB -0.293 29.413 29.700 0.009 0.000 0.763 275 E HN 0.461 nan 8.360 nan 0.000 0.449 276 N N -0.034 118.633 118.700 -0.055 0.000 2.405 276 N HA 0.055 4.793 4.740 -0.004 0.000 0.175 276 N C 1.229 176.687 175.510 -0.087 0.000 1.051 276 N CA 0.964 53.981 53.050 -0.056 0.000 0.899 276 N CB 0.793 39.248 38.487 -0.053 0.000 1.000 276 N HN 0.200 nan 8.380 nan 0.000 0.451 277 G N 0.813 109.504 108.800 -0.182 0.000 2.512 277 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.240 277 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.240 277 G C -0.856 173.773 174.900 -0.451 0.000 1.246 277 G CA -0.468 44.426 45.100 -0.343 0.000 0.919 277 G HN 0.165 nan 8.290 nan 0.000 0.577 278 F N 1.468 121.455 119.950 0.062 0.000 2.443 278 F HA 0.530 5.054 4.527 -0.004 0.000 0.335 278 F C -0.805 175.038 175.800 0.071 0.000 1.104 278 F CA -1.448 56.587 58.000 0.059 0.000 1.013 278 F CB 2.036 41.073 39.000 0.062 0.000 1.136 278 F HN 0.201 nan 8.300 nan 0.000 0.470 279 P HA -0.189 nan 4.420 nan 0.000 0.217 279 P C 0.640 178.115 177.300 0.292 0.000 1.151 279 P CA 1.461 64.695 63.100 0.222 0.000 0.849 279 P CB 0.211 31.978 31.700 0.111 0.000 0.787 280 N N -1.374 117.482 118.700 0.260 0.000 2.280 280 N HA 0.176 4.914 4.740 -0.004 0.000 0.192 280 N C 0.769 176.384 175.510 0.176 0.000 1.109 280 N CA 0.892 54.078 53.050 0.226 0.000 0.855 280 N CB 0.621 39.220 38.487 0.187 0.000 0.974 280 N HN 0.133 nan 8.380 nan 0.000 0.482 281 G N -0.457 108.468 108.800 0.208 0.000 2.675 281 G HA2 0.265 4.222 3.960 -0.004 0.000 0.686 281 G HA3 0.265 4.222 3.960 -0.004 0.000 0.686 281 G C -0.157 174.871 174.900 0.213 0.000 1.215 281 G CA -0.552 44.659 45.100 0.184 0.000 0.777 281 G HN 0.577 nan 8.290 nan 0.000 0.638 282 G N 0.653 109.590 108.800 0.228 0.000 2.373 282 G HA2 0.701 4.658 3.960 -0.004 0.000 0.250 282 G HA3 0.701 4.658 3.960 -0.004 0.000 0.250 282 G C -2.907 172.155 174.900 0.272 0.000 1.304 282 G CA 0.404 45.638 45.100 0.224 0.000 0.948 282 G HN 1.268 nan 8.290 nan 0.000 0.474 283 P HA 0.510 nan 4.420 nan 0.000 0.270 283 P C -0.730 176.742 177.300 0.287 0.000 1.223 283 P CA 0.044 63.311 63.100 0.278 0.000 0.785 283 P CB 0.589 32.451 31.700 0.270 0.000 0.923 284 K N 0.454 120.956 120.400 0.171 0.000 2.498 284 K HA 0.310 4.628 4.320 -0.004 0.000 0.254 284 K C -1.493 175.187 176.600 0.134 0.000 0.933 284 K CA -0.767 55.581 56.287 0.102 0.000 0.806 284 K CB 1.910 34.439 32.500 0.048 0.000 1.301 284 K HN 0.384 nan 8.250 nan 0.000 0.432 285 Y N 1.091 121.394 120.300 0.005 0.000 2.327 285 Y HA 0.187 4.734 4.550 -0.004 0.000 0.336 285 Y C 0.408 176.301 175.900 -0.012 0.000 1.035 285 Y CA 0.504 58.609 58.100 0.009 0.000 1.165 285 Y CB 1.657 40.117 38.460 0.001 0.000 1.181 285 Y HN 0.600 nan 8.280 nan 0.000 0.494 286 T N 4.643 118.810 114.554 -0.645 0.000 3.091 286 T HA 0.286 4.634 4.350 -0.004 0.000 0.277 286 T C 0.602 174.884 174.700 -0.698 0.000 0.996 286 T CA 0.339 62.127 62.100 -0.520 0.000 0.897 286 T CB -0.550 68.169 68.868 -0.248 0.000 1.109 286 T HN 0.927 nan 8.240 nan 0.000 0.534 287 G N 2.599 110.608 108.800 -1.319 0.000 2.553 287 G HA2 0.472 4.430 3.960 -0.004 0.000 0.278 287 G HA3 0.472 4.430 3.960 -0.004 0.000 0.278 287 G C -2.510 172.123 174.900 -0.445 0.000 1.349 287 G CA -0.916 43.734 45.100 -0.750 0.000 1.037 287 G HN 0.153 nan 8.290 nan 0.000 0.508 288 P HA 0.331 nan 4.420 nan 0.000 0.274 288 P C -0.901 176.329 177.300 -0.117 0.000 1.231 288 P CA -0.506 62.505 63.100 -0.148 0.000 0.790 288 P CB 0.994 32.658 31.700 -0.059 0.000 0.951 289 R N 1.088 121.480 120.500 -0.180 0.000 2.369 289 R HA 0.267 4.605 4.340 -0.004 0.000 0.310 289 R C 0.271 176.244 176.300 -0.546 0.000 1.141 289 R CA -0.214 55.675 56.100 -0.353 0.000 1.116 289 R CB -0.693 29.346 30.300 -0.434 0.000 1.135 289 R HN 0.525 nan 8.270 nan 0.000 0.529 290 H N 3.372 122.052 119.070 -0.650 0.000 2.489 290 H HA 0.239 4.792 4.556 -0.004 0.000 0.322 290 H C -0.822 174.046 175.328 -0.767 0.000 1.091 290 H CA -0.568 55.139 56.048 -0.568 0.000 1.291 290 H CB 0.670 30.315 29.762 -0.195 0.000 1.436 290 H HN 0.343 nan 8.280 nan 0.000 0.480 291 F N 3.699 123.161 119.950 -0.813 0.000 2.361 291 F HA 0.085 4.609 4.527 -0.004 0.000 0.364 291 F C 0.424 175.839 175.800 -0.641 0.000 1.120 291 F CA -0.686 56.893 58.000 -0.702 0.000 1.102 291 F CB 0.944 39.424 39.000 -0.868 0.000 1.183 291 F HN 0.505 nan 8.300 nan 0.000 0.476 292 D N 5.229 125.499 120.400 -0.216 0.000 2.479 292 D HA 0.171 4.808 4.640 -0.004 0.000 0.247 292 D C -1.085 175.252 176.300 0.062 0.000 1.119 292 D CA -0.128 53.823 54.000 -0.081 0.000 0.922 292 D CB 0.114 40.962 40.800 0.079 0.000 1.014 292 D HN 0.465 nan 8.370 nan 0.000 0.510 293 Y N -0.515 119.706 120.300 -0.131 0.000 2.705 293 Y HA 0.684 5.231 4.550 -0.004 0.000 0.332 293 Y C -1.376 174.441 175.900 -0.138 0.000 1.157 293 Y CA -1.177 56.851 58.100 -0.121 0.000 1.091 293 Y CB 1.454 39.859 38.460 -0.091 0.000 1.301 293 Y HN -0.181 nan 8.280 nan 0.000 0.488 294 K N 2.143 122.154 120.400 -0.647 0.000 2.507 294 K HA 0.401 4.719 4.320 -0.004 0.000 0.251 294 K C -3.088 173.291 176.600 -0.369 0.000 0.943 294 K CA -2.051 53.831 56.287 -0.675 0.000 0.794 294 K CB 2.280 34.255 32.500 -0.875 0.000 1.188 294 K HN 0.380 nan 8.250 nan 0.000 0.428 295 P HA 0.039 nan 4.420 nan 0.000 0.271 295 P C -0.797 176.615 177.300 0.188 0.000 1.233 295 P CA -0.139 62.971 63.100 0.016 0.000 0.764 295 P CB 0.648 32.301 31.700 -0.079 0.000 0.825 296 S N 3.293 119.093 115.700 0.168 0.000 2.593 296 S HA -0.091 4.377 4.470 -0.004 0.000 0.300 296 S C 1.680 176.377 174.600 0.163 0.000 1.267 296 S CA -0.212 58.113 58.200 0.208 0.000 1.065 296 S CB 0.195 63.477 63.200 0.136 0.000 0.807 296 S HN 0.535 nan 8.310 nan 0.000 0.499 297 R N 1.835 122.450 120.500 0.191 0.000 2.241 297 R HA -0.121 4.217 4.340 -0.004 0.000 0.224 297 R C 1.653 177.934 176.300 -0.032 0.000 1.101 297 R CA 1.768 57.864 56.100 -0.008 0.000 0.995 297 R CB -1.186 29.082 30.300 -0.053 0.000 0.870 297 R HN 0.737 nan 8.270 nan 0.000 0.463 298 T N -2.454 112.108 114.554 0.013 0.000 3.035 298 T HA -0.021 4.327 4.350 -0.004 0.000 0.268 298 T C -0.038 174.653 174.700 -0.015 0.000 1.109 298 T CA 0.501 62.602 62.100 0.001 0.000 1.119 298 T CB -0.096 68.786 68.868 0.023 0.000 0.900 298 T HN 0.165 nan 8.240 nan 0.000 0.503 299 D N 0.716 121.100 120.400 -0.028 0.000 2.198 299 D HA 0.631 5.269 4.640 -0.004 0.000 0.247 299 D C 0.624 176.866 176.300 -0.097 0.000 1.010 299 D CA -0.286 53.690 54.000 -0.041 0.000 0.880 299 D CB 1.416 42.201 40.800 -0.026 0.000 1.209 299 D HN 0.302 nan 8.370 nan 0.000 0.451 300 G N -0.293 108.467 108.800 -0.067 0.000 2.510 300 G HA2 0.071 4.029 3.960 -0.004 0.000 0.280 300 G HA3 0.071 4.029 3.960 -0.004 0.000 0.280 300 G C 0.283 175.111 174.900 -0.120 0.000 1.386 300 G CA -0.207 44.850 45.100 -0.072 0.000 1.047 300 G HN 0.538 nan 8.290 nan 0.000 0.527 301 Y N -0.652 119.625 120.300 -0.038 0.000 2.403 301 Y HA -0.109 4.438 4.550 -0.004 0.000 0.291 301 Y C 2.630 178.518 175.900 -0.019 0.000 1.143 301 Y CA 1.413 59.469 58.100 -0.074 0.000 1.257 301 Y CB 0.276 38.761 38.460 0.042 0.000 0.984 301 Y HN 0.328 nan 8.280 nan 0.000 0.550 302 D N -0.849 119.669 120.400 0.196 0.000 2.117 302 D HA -0.145 4.492 4.640 -0.004 0.000 0.197 302 D C 2.363 178.728 176.300 0.109 0.000 0.987 302 D CA 1.432 55.548 54.000 0.193 0.000 0.829 302 D CB -0.685 40.199 40.800 0.139 0.000 0.961 302 D HN 0.418 nan 8.370 nan 0.000 0.460 303 G N 0.589 109.405 108.800 0.027 0.000 2.418 303 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.217 303 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.217 303 G C 1.873 176.731 174.900 -0.071 0.000 1.158 303 G CA 0.825 45.919 45.100 -0.009 0.000 0.771 303 G HN 0.223 nan 8.290 nan 0.000 0.545 304 V N 0.003 119.782 119.914 -0.225 0.000 2.233 304 V HA -0.223 3.895 4.120 -0.004 0.000 0.247 304 V C 2.478 178.340 176.094 -0.387 0.000 1.050 304 V CA 2.099 64.134 62.300 -0.442 0.000 1.010 304 V CB -0.834 30.512 31.823 -0.795 0.000 0.637 304 V HN 0.650 nan 8.190 nan 0.000 0.444 305 W N -0.182 121.164 121.300 0.076 0.000 2.436 305 W HA -0.065 4.592 4.660 -0.004 0.000 0.284 305 W C 2.288 178.811 176.519 0.007 0.000 1.225 305 W CA 0.541 57.903 57.345 0.029 0.000 1.271 305 W CB -0.506 28.977 29.460 0.038 0.000 1.114 305 W HN 0.223 nan 8.180 nan 0.000 0.559 306 D N 0.286 120.783 120.400 0.162 0.000 2.104 306 D HA -0.213 4.425 4.640 -0.004 0.000 0.194 306 D C 2.360 178.686 176.300 0.042 0.000 0.994 306 D CA 2.285 56.342 54.000 0.094 0.000 0.830 306 D CB -0.852 39.992 40.800 0.074 0.000 0.959 306 D HN 0.139 nan 8.370 nan 0.000 0.452 307 S N 0.490 116.209 115.700 0.031 0.000 2.368 307 S HA -0.102 4.366 4.470 -0.004 0.000 0.225 307 S C 2.169 176.715 174.600 -0.090 0.000 1.030 307 S CA 1.531 59.731 58.200 0.000 0.000 0.999 307 S CB -0.297 62.986 63.200 0.137 0.000 0.844 307 S HN 0.213 nan 8.310 nan 0.000 0.459 308 A N 1.871 124.693 122.820 0.002 0.000 1.930 308 A HA -0.016 4.301 4.320 -0.004 0.000 0.217 308 A C 2.264 179.792 177.584 -0.094 0.000 1.175 308 A CA 1.668 53.661 52.037 -0.073 0.000 0.627 308 A CB -0.746 18.149 19.000 -0.176 0.000 0.815 308 A HN 0.633 nan 8.150 nan 0.000 0.443 309 K N -0.344 120.032 120.400 -0.039 0.000 2.026 309 K HA -0.098 4.220 4.320 -0.004 0.000 0.208 309 K C 2.204 178.750 176.600 -0.090 0.000 1.048 309 K CA 1.184 57.456 56.287 -0.025 0.000 0.929 309 K CB -0.336 32.182 32.500 0.029 0.000 0.713 309 K HN 0.371 nan 8.250 nan 0.000 0.439 310 A N 1.754 124.504 122.820 -0.116 0.000 1.940 310 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 310 A C 1.833 179.245 177.584 -0.286 0.000 1.176 310 A CA 1.789 53.738 52.037 -0.146 0.000 0.631 310 A CB -0.679 18.251 19.000 -0.117 0.000 0.814 310 A HN 0.406 nan 8.150 nan 0.000 0.446 311 N N -0.484 117.909 118.700 -0.512 0.000 2.084 311 N HA -0.145 4.592 4.740 -0.004 0.000 0.190 311 N C 1.880 176.902 175.510 -0.813 0.000 1.030 311 N CA 1.865 54.390 53.050 -0.875 0.000 0.849 311 N CB -0.323 37.214 38.487 -1.582 0.000 1.012 311 N HN 0.547 nan 8.380 nan 0.000 0.423 312 M N 0.570 119.764 119.600 -0.676 0.000 2.099 312 M HA -0.095 4.383 4.480 -0.004 0.000 0.262 312 M C 2.305 178.497 176.300 -0.179 0.000 1.067 312 M CA 1.103 56.053 55.300 -0.582 0.000 1.124 312 M CB -0.210 32.210 32.600 -0.300 0.000 1.353 312 M HN 0.027 nan 8.290 nan 0.000 0.410 313 S N 0.444 116.093 115.700 -0.084 0.000 2.351 313 S HA -0.153 4.315 4.470 -0.004 0.000 0.220 313 S C 1.900 176.532 174.600 0.054 0.000 1.035 313 S CA 1.311 59.520 58.200 0.015 0.000 1.031 313 S CB -0.249 62.954 63.200 0.006 0.000 0.928 313 S HN 0.356 nan 8.310 nan 0.000 0.433 314 M N 0.208 119.824 119.600 0.027 0.000 2.088 314 M HA -0.158 4.319 4.480 -0.004 0.000 0.256 314 M C 2.039 178.453 176.300 0.190 0.000 1.071 314 M CA 1.706 57.048 55.300 0.070 0.000 1.097 314 M CB -1.476 31.139 32.600 0.026 0.000 1.315 314 M HN 0.383 nan 8.290 nan 0.000 0.406 315 Y N 0.828 121.235 120.300 0.178 0.000 2.165 315 Y HA -0.210 4.337 4.550 -0.004 0.000 0.286 315 Y C 2.249 178.305 175.900 0.261 0.000 1.155 315 Y CA 1.754 60.043 58.100 0.315 0.000 1.164 315 Y CB -0.391 38.248 38.460 0.298 0.000 0.978 315 Y HN 0.140 nan 8.280 nan 0.000 0.513 316 L N -1.035 120.447 121.223 0.432 0.000 2.109 316 L HA -0.198 4.139 4.340 -0.004 0.000 0.207 316 L C 2.344 179.331 176.870 0.194 0.000 1.086 316 L CA 0.756 55.801 54.840 0.342 0.000 0.760 316 L CB -0.557 41.692 42.059 0.318 0.000 0.910 316 L HN 0.234 nan 8.230 nan 0.000 0.437 317 L N -0.475 120.835 121.223 0.146 0.000 2.046 317 L HA -0.231 4.106 4.340 -0.004 0.000 0.208 317 L C 2.502 179.432 176.870 0.099 0.000 1.077 317 L CA 1.303 56.203 54.840 0.099 0.000 0.747 317 L CB -0.472 41.627 42.059 0.066 0.000 0.896 317 L HN 0.267 nan 8.230 nan 0.000 0.432 318 L N -0.252 121.027 121.223 0.093 0.000 2.056 318 L HA -0.225 4.113 4.340 -0.004 0.000 0.207 318 L C 2.720 179.623 176.870 0.054 0.000 1.078 318 L CA 1.235 56.139 54.840 0.105 0.000 0.749 318 L CB -0.523 41.568 42.059 0.053 0.000 0.901 318 L HN 0.257 nan 8.230 nan 0.000 0.433 319 K N 0.481 120.887 120.400 0.009 0.000 2.032 319 K HA -0.278 4.039 4.320 -0.004 0.000 0.209 319 K C 2.037 178.672 176.600 0.057 0.000 1.048 319 K CA 1.894 58.187 56.287 0.009 0.000 0.927 319 K CB -0.040 32.528 32.500 0.114 0.000 0.712 319 K HN 0.283 nan 8.250 nan 0.000 0.441 320 E N 0.293 120.550 120.200 0.095 0.000 2.023 320 E HA -0.225 4.123 4.350 -0.004 0.000 0.196 320 E C 2.103 178.781 176.600 0.129 0.000 1.003 320 E CA 1.507 57.968 56.400 0.102 0.000 0.809 320 E CB 0.074 29.835 29.700 0.102 0.000 0.755 320 E HN 0.280 nan 8.360 nan 0.000 0.449 321 R N -0.141 120.460 120.500 0.169 0.000 2.120 321 R HA -0.070 4.268 4.340 -0.004 0.000 0.234 321 R C 2.290 178.810 176.300 0.365 0.000 1.123 321 R CA 1.028 57.283 56.100 0.258 0.000 0.975 321 R CB -0.204 30.226 30.300 0.217 0.000 0.866 321 R HN 0.164 nan 8.270 nan 0.000 0.446 322 A N 0.900 123.860 122.820 0.232 0.000 1.968 322 A HA -0.050 4.267 4.320 -0.004 0.000 0.217 322 A C 2.080 179.712 177.584 0.080 0.000 1.169 322 A CA 0.916 52.954 52.037 0.002 0.000 0.638 322 A CB -0.301 18.475 19.000 -0.374 0.000 0.812 322 A HN 0.149 nan 8.150 nan 0.000 0.446 323 L N -0.864 120.396 121.223 0.061 0.000 2.044 323 L HA -0.117 4.221 4.340 -0.004 0.000 0.205 323 L C 3.113 180.009 176.870 0.043 0.000 1.075 323 L CA 0.964 55.826 54.840 0.037 0.000 0.747 323 L CB -0.646 41.435 42.059 0.037 0.000 0.903 323 L HN 0.398 nan 8.230 nan 0.000 0.435 324 A N 0.247 123.118 122.820 0.086 0.000 1.892 324 A HA -0.303 4.014 4.320 -0.004 0.000 0.218 324 A C 2.257 179.785 177.584 -0.094 0.000 1.188 324 A CA 1.871 53.961 52.037 0.088 0.000 0.631 324 A CB -1.039 18.089 19.000 0.213 0.000 0.822 324 A HN 0.452 nan 8.150 nan 0.000 0.447 325 F N 0.276 119.978 119.950 -0.413 0.000 2.065 325 F HA -0.266 4.259 4.527 -0.004 0.000 0.298 325 F C 2.440 178.058 175.800 -0.303 0.000 1.112 325 F CA 1.960 59.541 58.000 -0.698 0.000 1.212 325 F CB 0.000 38.906 39.000 -0.158 0.000 0.975 325 F HN 0.070 nan 8.300 nan 0.000 0.476 326 R N 0.747 121.037 120.500 -0.350 0.000 2.148 326 R HA 0.051 4.389 4.340 -0.004 0.000 0.223 326 R C 2.199 178.380 176.300 -0.198 0.000 1.088 326 R CA 0.988 56.849 56.100 -0.397 0.000 0.985 326 R CB -1.476 28.686 30.300 -0.230 0.000 0.880 326 R HN 0.453 nan 8.270 nan 0.000 0.451 327 A N 1.071 123.821 122.820 -0.117 0.000 2.014 327 A HA -0.086 4.232 4.320 -0.004 0.000 0.218 327 A C 0.670 178.238 177.584 -0.027 0.000 1.163 327 A CA 0.265 52.274 52.037 -0.047 0.000 0.652 327 A CB -0.270 18.725 19.000 -0.010 0.000 0.808 327 A HN 0.132 nan 8.150 nan 0.000 0.449 328 D N -0.067 120.310 120.400 -0.039 0.000 2.412 328 D HA 0.152 4.790 4.640 -0.004 0.000 0.257 328 D C -1.679 174.643 176.300 0.036 0.000 1.217 328 D CA -1.844 52.181 54.000 0.042 0.000 0.897 328 D CB 1.054 41.934 40.800 0.133 0.000 1.132 328 D HN 0.037 nan 8.370 nan 0.000 0.493 329 P HA -0.112 nan 4.420 nan 0.000 0.217 329 P C 1.092 178.433 177.300 0.068 0.000 1.150 329 P CA 0.797 63.927 63.100 0.049 0.000 0.832 329 P CB 0.337 32.063 31.700 0.044 0.000 0.787 330 E N -0.489 119.765 120.200 0.090 0.000 2.077 330 E HA -0.106 4.242 4.350 -0.004 0.000 0.193 330 E C 2.010 178.679 176.600 0.115 0.000 0.989 330 E CA 1.113 57.574 56.400 0.103 0.000 0.800 330 E CB -0.623 29.148 29.700 0.120 0.000 0.746 330 E HN 0.095 nan 8.360 nan 0.000 0.452 331 V N 1.497 121.480 119.914 0.115 0.000 2.307 331 V HA -0.268 3.850 4.120 -0.004 0.000 0.245 331 V C 2.404 178.527 176.094 0.049 0.000 1.045 331 V CA 1.693 64.040 62.300 0.077 0.000 1.024 331 V CB -0.509 31.284 31.823 -0.051 0.000 0.651 331 V HN 0.251 nan 8.190 nan 0.000 0.449 332 Q N -0.305 119.527 119.800 0.053 0.000 2.096 332 Q HA -0.277 4.061 4.340 -0.004 0.000 0.204 332 Q C 2.381 178.501 176.000 0.199 0.000 0.982 332 Q CA 1.970 57.859 55.803 0.144 0.000 0.850 332 Q CB -0.230 28.569 28.738 0.102 0.000 0.901 332 Q HN 0.732 nan 8.270 nan 0.000 0.422 333 E N 0.440 120.720 120.200 0.132 0.000 2.106 333 E HA -0.176 4.172 4.350 -0.004 0.000 0.192 333 E C 1.927 178.599 176.600 0.120 0.000 0.984 333 E CA 0.871 57.344 56.400 0.122 0.000 0.806 333 E CB -0.026 29.723 29.700 0.082 0.000 0.750 333 E HN 0.316 nan 8.360 nan 0.000 0.458 334 A N 1.179 124.065 122.820 0.110 0.000 1.902 334 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 334 A C 2.234 179.874 177.584 0.093 0.000 1.181 334 A CA 1.768 53.867 52.037 0.104 0.000 0.623 334 A CB -0.538 18.541 19.000 0.132 0.000 0.818 334 A HN 0.306 nan 8.150 nan 0.000 0.443 335 M N -0.957 118.686 119.600 0.072 0.000 2.159 335 M HA -0.157 4.321 4.480 -0.004 0.000 0.263 335 M C 2.279 178.530 176.300 -0.083 0.000 1.063 335 M CA 1.976 57.241 55.300 -0.058 0.000 1.110 335 M CB -0.292 32.169 32.600 -0.231 0.000 1.374 335 M HN 0.436 nan 8.290 nan 0.000 0.411 336 K N -0.054 120.445 120.400 0.165 0.000 2.001 336 K HA -0.122 4.196 4.320 -0.004 0.000 0.208 336 K C 1.849 178.528 176.600 0.131 0.000 1.048 336 K CA 1.810 58.272 56.287 0.292 0.000 0.932 336 K CB -0.075 32.627 32.500 0.336 0.000 0.715 336 K HN 0.228 nan 8.250 nan 0.000 0.437 337 T N 0.601 115.203 114.554 0.080 0.000 2.699 337 T HA -0.112 4.236 4.350 -0.004 0.000 0.268 337 T C 1.857 176.545 174.700 -0.020 0.000 1.036 337 T CA 1.787 63.898 62.100 0.019 0.000 1.147 337 T CB -0.214 68.659 68.868 0.008 0.000 0.862 337 T HN 0.192 nan 8.240 nan 0.000 0.446 338 S N -0.050 115.650 115.700 -0.000 0.000 2.555 338 S HA 0.259 4.727 4.470 -0.004 0.000 0.230 338 S C 1.724 176.398 174.600 0.124 0.000 0.978 338 S CA 0.638 58.834 58.200 -0.007 0.000 0.934 338 S CB -0.312 62.939 63.200 0.085 0.000 0.766 338 S HN 0.819 nan 8.310 nan 0.000 0.533 339 G N 0.703 109.558 108.800 0.092 0.000 2.137 339 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.237 339 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.237 339 G C 0.700 175.637 174.900 0.062 0.000 1.002 339 G CA 0.288 45.462 45.100 0.124 0.000 0.702 339 G HN 0.383 nan 8.290 nan 0.000 0.515 340 V N -0.516 119.340 119.914 -0.098 0.000 2.343 340 V HA -0.124 3.994 4.120 -0.004 0.000 0.247 340 V C 2.439 178.375 176.094 -0.263 0.000 1.051 340 V CA 2.603 64.755 62.300 -0.245 0.000 1.036 340 V CB -0.700 30.869 31.823 -0.424 0.000 0.654 340 V HN 0.485 nan 8.190 nan 0.000 0.451 341 F N 0.062 120.059 119.950 0.078 0.000 2.234 341 F HA -0.042 4.482 4.527 -0.004 0.000 0.296 341 F C 2.492 178.326 175.800 0.057 0.000 1.089 341 F CA 1.300 59.335 58.000 0.058 0.000 1.343 341 F CB -0.335 38.692 39.000 0.046 0.000 1.040 341 F HN 0.094 nan 8.300 nan 0.000 0.498 342 E N 0.821 121.139 120.200 0.197 0.000 2.160 342 E HA -0.252 4.096 4.350 -0.004 0.000 0.195 342 E C 2.122 178.785 176.600 0.105 0.000 0.991 342 E CA 0.852 57.337 56.400 0.142 0.000 0.810 342 E CB -0.180 29.599 29.700 0.132 0.000 0.742 342 E HN 0.322 nan 8.360 nan 0.000 0.466 343 L N -0.037 121.235 121.223 0.082 0.000 2.191 343 L HA -0.042 4.295 4.340 -0.004 0.000 0.212 343 L C 2.053 178.945 176.870 0.037 0.000 1.103 343 L CA 1.887 56.754 54.840 0.045 0.000 0.769 343 L CB -0.469 41.598 42.059 0.013 0.000 0.908 343 L HN 0.150 nan 8.230 nan 0.000 0.438 344 G N -1.289 107.550 108.800 0.066 0.000 2.534 344 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.217 344 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.217 344 G C 0.495 175.433 174.900 0.064 0.000 1.128 344 G CA -0.062 45.080 45.100 0.070 0.000 0.784 344 G HN 0.467 nan 8.290 nan 0.000 0.542 345 E N 1.132 121.372 120.200 0.066 0.000 2.331 345 E HA 0.356 4.703 4.350 -0.004 0.000 0.272 345 E C 0.421 177.044 176.600 0.038 0.000 1.036 345 E CA -0.330 56.102 56.400 0.053 0.000 0.864 345 E CB 0.840 30.575 29.700 0.058 0.000 1.035 345 E HN 0.187 nan 8.360 nan 0.000 0.408 346 T N -0.012 114.561 114.554 0.031 0.000 2.932 346 T HA -0.004 4.344 4.350 -0.004 0.000 0.312 346 T C 1.079 175.790 174.700 0.019 0.000 1.071 346 T CA -0.412 61.702 62.100 0.022 0.000 1.128 346 T CB 1.086 69.965 68.868 0.019 0.000 0.984 346 T HN 0.349 nan 8.240 nan 0.000 0.549 347 T N 2.088 116.648 114.554 0.010 0.000 2.777 347 T HA 0.075 4.423 4.350 -0.004 0.000 0.266 347 T C 0.848 175.549 174.700 0.002 0.000 1.040 347 T CA 0.892 62.994 62.100 0.004 0.000 1.141 347 T CB -0.359 68.504 68.868 -0.009 0.000 0.868 347 T HN 0.462 nan 8.240 nan 0.000 0.444 348 L N 1.936 123.159 121.223 0.001 0.000 2.379 348 L HA 0.340 4.678 4.340 -0.004 0.000 0.269 348 L C 0.369 177.243 176.870 0.007 0.000 1.084 348 L CA -0.987 53.853 54.840 -0.000 0.000 0.802 348 L CB 0.500 42.557 42.059 -0.004 0.000 1.175 348 L HN 0.091 nan 8.230 nan 0.000 0.448 349 N N 1.037 119.741 118.700 0.008 0.000 2.503 349 N HA 0.237 4.974 4.740 -0.004 0.000 0.267 349 N C -0.120 175.395 175.510 0.008 0.000 1.214 349 N CA -0.347 52.709 53.050 0.011 0.000 0.959 349 N CB 1.132 39.627 38.487 0.012 0.000 1.142 349 N HN 0.700 nan 8.380 nan 0.000 0.455 350 A N 0.443 123.269 122.820 0.009 0.000 2.566 350 A HA 0.351 4.668 4.320 -0.004 0.000 0.245 350 A C 1.401 178.988 177.584 0.005 0.000 1.056 350 A CA 0.689 52.730 52.037 0.007 0.000 0.757 350 A CB -0.964 18.041 19.000 0.008 0.000 0.979 350 A HN 0.957 nan 8.150 nan 0.000 0.508 351 G N 1.395 110.197 108.800 0.003 0.000 2.166 351 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.260 351 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.260 351 G C 0.174 175.074 174.900 0.001 0.000 0.986 351 G CA 0.705 45.806 45.100 0.002 0.000 0.683 351 G HN 1.155 nan 8.290 nan 0.000 0.527 352 E N 0.891 121.092 120.200 0.001 0.000 2.283 352 E HA 0.551 4.898 4.350 -0.004 0.000 0.278 352 E C 0.925 177.522 176.600 -0.005 0.000 1.027 352 E CA 0.089 56.488 56.400 -0.001 0.000 0.843 352 E CB 0.581 30.281 29.700 0.001 0.000 1.062 352 E HN 0.469 nan 8.360 nan 0.000 0.401 353 S N 2.876 118.572 115.700 -0.007 0.000 2.730 353 S HA 0.525 4.993 4.470 -0.004 0.000 0.284 353 S C 1.058 175.647 174.600 -0.018 0.000 1.153 353 S CA -0.205 57.988 58.200 -0.012 0.000 0.995 353 S CB 1.568 64.761 63.200 -0.011 0.000 1.058 353 S HN 0.630 nan 8.310 nan 0.000 0.552 354 A N 1.294 124.100 122.820 -0.023 0.000 1.865 354 A HA 0.117 4.435 4.320 -0.004 0.000 0.217 354 A C 2.434 179.996 177.584 -0.037 0.000 1.191 354 A CA 2.147 54.163 52.037 -0.035 0.000 0.623 354 A CB -1.867 17.111 19.000 -0.038 0.000 0.826 354 A HN 1.420 nan 8.150 nan 0.000 0.444 355 A N 0.275 123.078 122.820 -0.027 0.000 1.859 355 A HA -0.287 4.030 4.320 -0.004 0.000 0.217 355 A C 1.782 179.355 177.584 -0.017 0.000 1.198 355 A CA 2.193 54.217 52.037 -0.023 0.000 0.629 355 A CB -0.946 18.045 19.000 -0.015 0.000 0.830 355 A HN 0.513 nan 8.150 nan 0.000 0.446 356 D N -0.389 120.004 120.400 -0.012 0.000 2.126 356 D HA -0.207 4.430 4.640 -0.004 0.000 0.190 356 D C 1.880 178.177 176.300 -0.005 0.000 1.001 356 D CA 1.753 55.750 54.000 -0.004 0.000 0.841 356 D CB -0.744 40.055 40.800 -0.002 0.000 0.949 356 D HN 0.421 nan 8.370 nan 0.000 0.446 357 L N 0.154 121.368 121.223 -0.016 0.000 2.042 357 L HA -0.168 4.169 4.340 -0.004 0.000 0.210 357 L C 2.330 179.185 176.870 -0.025 0.000 1.076 357 L CA 1.595 56.423 54.840 -0.020 0.000 0.749 357 L CB -0.465 41.571 42.059 -0.038 0.000 0.893 357 L HN -0.002 nan 8.230 nan 0.000 0.432 358 M N -0.166 119.404 119.600 -0.050 0.000 2.151 358 M HA -0.353 4.125 4.480 -0.004 0.000 0.256 358 M C 2.188 178.483 176.300 -0.008 0.000 1.072 358 M CA 2.653 57.909 55.300 -0.075 0.000 1.090 358 M CB -0.953 31.603 32.600 -0.073 0.000 1.294 358 M HN 0.626 nan 8.290 nan 0.000 0.415 359 N N -0.095 118.617 118.700 0.019 0.000 2.494 359 N HA -0.122 4.616 4.740 -0.004 0.000 0.182 359 N C 0.053 175.592 175.510 0.048 0.000 1.076 359 N CA 0.121 53.192 53.050 0.035 0.000 0.908 359 N CB 0.151 38.647 38.487 0.015 0.000 0.967 359 N HN 0.161 nan 8.380 nan 0.000 0.449 360 D N -0.010 120.422 120.400 0.053 0.000 2.393 360 D HA 0.058 4.696 4.640 -0.004 0.000 0.232 360 D C 0.852 177.210 176.300 0.097 0.000 1.192 360 D CA -0.168 53.868 54.000 0.061 0.000 0.882 360 D CB 1.074 41.903 40.800 0.047 0.000 1.038 360 D HN 0.026 nan 8.370 nan 0.000 0.499 361 S N 3.087 118.844 115.700 0.094 0.000 2.400 361 S HA -0.211 4.256 4.470 -0.004 0.000 0.232 361 S C 1.907 176.578 174.600 0.117 0.000 1.025 361 S CA 1.363 59.627 58.200 0.106 0.000 0.993 361 S CB -0.208 63.035 63.200 0.072 0.000 0.808 361 S HN 0.600 nan 8.310 nan 0.000 0.478 362 A N 0.035 122.924 122.820 0.114 0.000 2.066 362 A HA 0.133 4.451 4.320 -0.004 0.000 0.218 362 A C 2.204 179.920 177.584 0.220 0.000 1.157 362 A CA 1.422 53.547 52.037 0.147 0.000 0.670 362 A CB -0.489 18.580 19.000 0.115 0.000 0.804 362 A HN 0.529 nan 8.150 nan 0.000 0.453 363 S N -2.342 113.455 115.700 0.162 0.000 2.558 363 S HA 0.289 4.757 4.470 -0.004 0.000 0.217 363 S C 0.728 175.404 174.600 0.127 0.000 0.975 363 S CA 0.582 58.832 58.200 0.084 0.000 0.912 363 S CB -0.109 63.106 63.200 0.024 0.000 0.776 363 S HN 0.655 nan 8.310 nan 0.000 0.526 364 F N 0.491 120.464 119.950 0.039 0.000 1.837 364 F HA 0.460 4.985 4.527 -0.004 0.000 0.229 364 F C 1.875 177.739 175.800 0.107 0.000 1.246 364 F CA 0.425 58.449 58.000 0.040 0.000 1.302 364 F CB -0.665 38.330 39.000 -0.009 0.000 1.918 364 F HN -0.044 nan 8.300 nan 0.000 0.224 365 A N 0.540 123.304 122.820 -0.093 0.000 1.873 365 A HA -0.059 4.259 4.320 -0.004 0.000 0.218 365 A C 2.067 179.602 177.584 -0.083 0.000 1.193 365 A CA 2.150 54.096 52.037 -0.151 0.000 0.629 365 A CB -1.770 17.242 19.000 0.021 0.000 0.826 365 A HN 0.685 nan 8.150 nan 0.000 0.447 366 G N -2.396 106.413 108.800 0.016 0.000 3.233 366 G HA2 0.320 4.278 3.960 -0.004 0.000 0.227 366 G HA3 0.320 4.278 3.960 -0.004 0.000 0.227 366 G C 0.171 175.109 174.900 0.064 0.000 1.175 366 G CA -0.385 44.731 45.100 0.028 0.000 0.781 366 G HN 0.351 nan 8.290 nan 0.000 0.542 367 F N 1.328 121.236 119.950 -0.071 0.000 2.443 367 F HA 0.305 4.830 4.527 -0.004 0.000 0.353 367 F C -0.045 175.724 175.800 -0.051 0.000 1.101 367 F CA -1.019 56.956 58.000 -0.042 0.000 1.226 367 F CB 1.171 40.159 39.000 -0.020 0.000 1.140 367 F HN -0.057 nan 8.300 nan 0.000 0.557 368 D N 5.297 125.257 120.400 -0.734 0.000 2.479 368 D HA 0.278 4.916 4.640 -0.004 0.000 0.218 368 D C 0.709 176.601 176.300 -0.679 0.000 1.131 368 D CA 0.141 53.833 54.000 -0.514 0.000 0.916 368 D CB 1.099 41.694 40.800 -0.341 0.000 1.022 368 D HN 0.650 nan 8.370 nan 0.000 0.515 369 A N 4.212 126.839 122.820 -0.322 0.000 1.930 369 A HA -0.153 4.164 4.320 -0.004 0.000 0.217 369 A C 1.838 179.393 177.584 -0.047 0.000 1.175 369 A CA 1.010 53.029 52.037 -0.030 0.000 0.627 369 A CB -0.163 18.954 19.000 0.193 0.000 0.815 369 A HN 0.570 nan 8.150 nan 0.000 0.443 370 E N 0.320 120.475 120.200 -0.076 0.000 2.106 370 E HA -0.084 4.264 4.350 -0.004 0.000 0.192 370 E C 2.234 178.786 176.600 -0.080 0.000 0.984 370 E CA 1.084 57.453 56.400 -0.053 0.000 0.806 370 E CB -0.584 29.089 29.700 -0.045 0.000 0.750 370 E HN 0.582 nan 8.360 nan 0.000 0.458 371 A N 2.201 124.936 122.820 -0.141 0.000 1.855 371 A HA 0.005 4.323 4.320 -0.004 0.000 0.215 371 A C 2.550 180.061 177.584 -0.122 0.000 1.191 371 A CA 1.914 53.869 52.037 -0.138 0.000 0.613 371 A CB -0.771 18.124 19.000 -0.175 0.000 0.829 371 A HN 0.275 nan 8.150 nan 0.000 0.442 372 A N 0.044 122.769 122.820 -0.157 0.000 1.917 372 A HA 0.038 4.355 4.320 -0.004 0.000 0.219 372 A C 2.425 180.017 177.584 0.014 0.000 1.182 372 A CA 2.362 54.368 52.037 -0.051 0.000 0.633 372 A CB -1.095 17.921 19.000 0.026 0.000 0.819 372 A HN 1.239 nan 8.150 nan 0.000 0.448 373 A N -1.052 121.788 122.820 0.033 0.000 2.178 373 A HA -0.077 4.240 4.320 -0.004 0.000 0.218 373 A C 1.767 179.363 177.584 0.020 0.000 1.157 373 A CA 1.482 53.555 52.037 0.060 0.000 0.689 373 A CB -0.302 18.732 19.000 0.057 0.000 0.787 373 A HN 0.465 nan 8.150 nan 0.000 0.465 374 E N -0.247 119.935 120.200 -0.030 0.000 2.371 374 E HA -0.033 4.314 4.350 -0.004 0.000 0.194 374 E C 0.935 177.478 176.600 -0.095 0.000 1.012 374 E CA -0.040 56.330 56.400 -0.049 0.000 0.860 374 E CB -0.223 29.442 29.700 -0.057 0.000 0.811 374 E HN 0.632 nan 8.360 nan 0.000 0.502 375 R N 2.410 122.813 120.500 -0.162 0.000 2.494 375 R HA -0.100 4.238 4.340 -0.004 0.000 0.291 375 R C 0.104 176.205 176.300 -0.331 0.000 0.953 375 R CA 0.144 56.052 56.100 -0.321 0.000 1.098 375 R CB 0.082 30.016 30.300 -0.610 0.000 0.911 375 R HN -0.165 nan 8.270 nan 0.000 0.407 376 N N 4.602 123.136 118.700 -0.278 0.000 2.415 376 N HA 0.018 4.756 4.740 -0.004 0.000 0.246 376 N C -0.149 175.178 175.510 -0.306 0.000 1.078 376 N CA -0.071 52.867 53.050 -0.187 0.000 0.942 376 N CB 0.281 38.702 38.487 -0.110 0.000 1.140 376 N HN 0.533 nan 8.380 nan 0.000 0.501 377 F N 3.284 123.057 119.950 -0.295 0.000 2.407 377 F HA 0.114 4.638 4.527 -0.004 0.000 0.299 377 F C 1.824 177.240 175.800 -0.641 0.000 1.097 377 F CA 0.838 58.464 58.000 -0.624 0.000 1.422 377 F CB -0.170 38.143 39.000 -1.146 0.000 1.067 377 F HN 0.679 nan 8.300 nan 0.000 0.539 378 A N -0.381 122.322 122.820 -0.195 0.000 2.791 378 A HA -0.280 4.037 4.320 -0.004 0.000 0.292 378 A C 1.111 178.719 177.584 0.040 0.000 1.487 378 A CA 0.741 52.744 52.037 -0.058 0.000 0.760 378 A CB -2.622 16.349 19.000 -0.047 0.000 1.031 378 A HN 0.520 nan 8.150 nan 0.000 0.503 379 F N -0.727 119.295 119.950 0.119 0.000 2.259 379 F HA -0.097 4.427 4.527 -0.004 0.000 0.298 379 F C 2.243 178.089 175.800 0.075 0.000 1.088 379 F CA 1.377 59.429 58.000 0.087 0.000 1.358 379 F CB -0.213 38.821 39.000 0.057 0.000 1.040 379 F HN 0.500 nan 8.300 nan 0.000 0.505 380 I N -0.057 120.659 120.570 0.242 0.000 2.142 380 I HA -0.295 3.873 4.170 -0.004 0.000 0.240 380 I C 2.591 178.791 176.117 0.138 0.000 1.078 380 I CA 1.330 62.722 61.300 0.154 0.000 1.343 380 I CB -0.574 37.492 38.000 0.109 0.000 1.046 380 I HN 0.018 nan 8.210 nan 0.000 0.405 381 R N 0.880 121.456 120.500 0.127 0.000 2.083 381 R HA -0.218 4.119 4.340 -0.004 0.000 0.237 381 R C 2.402 178.796 176.300 0.157 0.000 1.137 381 R CA 1.638 57.807 56.100 0.116 0.000 0.951 381 R CB -0.350 30.004 30.300 0.089 0.000 0.851 381 R HN 0.209 nan 8.270 nan 0.000 0.434 382 L N 1.464 122.805 121.223 0.196 0.000 2.012 382 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 382 L C 1.775 178.813 176.870 0.280 0.000 1.073 382 L CA 2.063 57.057 54.840 0.256 0.000 0.748 382 L CB -0.862 41.370 42.059 0.288 0.000 0.891 382 L HN 0.207 nan 8.230 nan 0.000 0.431 383 N N -1.238 117.599 118.700 0.228 0.000 2.188 383 N HA -0.233 4.505 4.740 -0.004 0.000 0.184 383 N C 1.895 177.493 175.510 0.147 0.000 1.018 383 N CA 1.152 54.321 53.050 0.197 0.000 0.858 383 N CB -0.138 38.429 38.487 0.135 0.000 0.989 383 N HN 0.405 nan 8.380 nan 0.000 0.426 384 Q N 0.397 120.269 119.800 0.119 0.000 2.124 384 Q HA -0.005 4.333 4.340 -0.004 0.000 0.202 384 Q C 1.875 177.924 176.000 0.081 0.000 0.977 384 Q CA 1.336 57.183 55.803 0.074 0.000 0.850 384 Q CB -0.367 28.410 28.738 0.064 0.000 0.901 384 Q HN 0.479 nan 8.270 nan 0.000 0.429 385 L N -0.544 120.773 121.223 0.157 0.000 2.046 385 L HA -0.155 4.182 4.340 -0.004 0.000 0.208 385 L C 2.362 179.372 176.870 0.234 0.000 1.077 385 L CA 1.105 56.085 54.840 0.233 0.000 0.747 385 L CB -0.808 41.449 42.059 0.330 0.000 0.896 385 L HN 0.299 nan 8.230 nan 0.000 0.432 386 A N 0.453 123.355 122.820 0.137 0.000 1.877 386 A HA -0.173 4.144 4.320 -0.004 0.000 0.216 386 A C 2.114 179.440 177.584 -0.430 0.000 1.186 386 A CA 1.414 53.235 52.037 -0.360 0.000 0.620 386 A CB -0.486 18.320 19.000 -0.322 0.000 0.822 386 A HN 0.304 nan 8.150 nan 0.000 0.443 387 I N 0.094 120.523 120.570 -0.236 0.000 2.394 387 I HA -0.192 3.976 4.170 -0.004 0.000 0.251 387 I C 2.154 178.126 176.117 -0.242 0.000 1.136 387 I CA 1.379 62.515 61.300 -0.273 0.000 1.425 387 I CB -1.772 36.148 38.000 -0.134 0.000 1.079 387 I HN 0.456 nan 8.210 nan 0.000 0.425 388 E N -0.153 119.956 120.200 -0.151 0.000 2.106 388 E HA -0.188 4.159 4.350 -0.004 0.000 0.192 388 E C 2.195 178.664 176.600 -0.218 0.000 0.984 388 E CA 0.712 57.019 56.400 -0.154 0.000 0.806 388 E CB -0.091 29.543 29.700 -0.111 0.000 0.750 388 E HN 0.554 nan 8.360 nan 0.000 0.458 389 H N 0.128 119.100 119.070 -0.163 0.000 2.357 389 H HA -0.093 4.460 4.556 -0.004 0.000 0.301 389 H C 2.284 177.427 175.328 -0.308 0.000 1.082 389 H CA 1.014 56.979 56.048 -0.139 0.000 1.342 389 H CB 0.001 29.761 29.762 -0.003 0.000 1.389 389 H HN 0.126 nan 8.280 nan 0.000 0.511 390 L N 1.074 121.986 121.223 -0.519 0.000 2.046 390 L HA -0.123 4.214 4.340 -0.004 0.000 0.208 390 L C 2.015 178.686 176.870 -0.332 0.000 1.077 390 L CA 1.380 55.810 54.840 -0.683 0.000 0.747 390 L CB -0.711 40.730 42.059 -1.030 0.000 0.896 390 L HN 0.158 nan 8.230 nan 0.000 0.432 391 L N -0.100 120.971 121.223 -0.254 0.000 2.610 391 L HA 0.133 4.470 4.340 -0.004 0.000 0.232 391 L C 1.319 178.117 176.870 -0.120 0.000 1.149 391 L CA 0.633 55.374 54.840 -0.166 0.000 0.872 391 L CB -1.258 40.714 42.059 -0.145 0.000 0.992 391 L HN 0.618 nan 8.230 nan 0.000 0.447 392 G N 0.742 109.474 108.800 -0.112 0.000 2.273 392 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.280 392 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.280 392 G C 0.951 175.800 174.900 -0.084 0.000 1.047 392 G CA 0.666 45.723 45.100 -0.072 0.000 0.869 392 G HN 0.540 nan 8.290 nan 0.000 0.502 393 S N -1.748 113.880 115.700 -0.121 0.000 2.497 393 S HA 0.320 4.788 4.470 -0.004 0.000 0.221 393 S C 1.342 175.858 174.600 -0.139 0.000 1.037 393 S CA 0.253 58.389 58.200 -0.107 0.000 0.920 393 S CB 0.562 63.706 63.200 -0.093 0.000 0.800 393 S HN 0.608 nan 8.310 nan 0.000 0.505 394 R N 0.000 120.351 120.500 -0.249 0.000 2.786 394 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.905 56.100 -0.325 0.000 0.921 394 R CB 0.000 29.839 30.300 -0.768 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535