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 1duv_1_G DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA SVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVSMGEAK EKWAERIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 G N -0.466 108.292 108.800 -0.070 0.000 2.354 2 G HA2 0.322 4.284 3.960 0.004 0.000 0.582 2 G HA3 0.322 4.284 3.960 0.004 0.000 0.582 2 G C -0.746 174.055 174.900 -0.165 0.000 1.316 2 G CA -0.224 44.847 45.100 -0.048 0.000 0.995 2 G HN 1.093 nan 8.290 nan 0.000 0.573 3 F N -0.864 119.205 119.950 0.199 0.000 2.724 3 F HA 0.343 4.873 4.527 0.004 0.000 0.306 3 F C 1.026 176.964 175.800 0.230 0.000 1.100 3 F CA -0.380 57.756 58.000 0.227 0.000 1.255 3 F CB 0.372 39.440 39.000 0.114 0.000 1.072 3 F HN 0.465 nan 8.300 nan 0.000 0.589 4 Y N 2.523 122.962 120.300 0.232 0.000 2.804 4 Y HA -0.107 4.445 4.550 0.003 0.000 0.338 4 Y C 0.985 176.985 175.900 0.167 0.000 1.252 4 Y CA 0.470 58.648 58.100 0.130 0.000 1.576 4 Y CB -1.088 37.364 38.460 -0.013 0.000 1.223 4 Y HN 0.291 nan 8.280 nan 0.000 0.536 5 H N 2.765 121.572 119.070 -0.438 0.000 2.820 5 H HA -0.247 4.312 4.556 0.003 0.000 0.295 5 H C -0.007 175.210 175.328 -0.185 0.000 1.187 5 H CA 0.667 56.499 56.048 -0.360 0.000 1.144 5 H CB -0.601 28.886 29.762 -0.458 0.000 1.354 5 H HN 0.564 nan 8.280 nan 0.000 0.395 6 K N 0.727 121.186 120.400 0.098 0.000 2.123 6 K HA 0.352 4.674 4.320 0.004 0.000 0.248 6 K C 0.317 176.992 176.600 0.125 0.000 0.969 6 K CA -0.912 55.421 56.287 0.077 0.000 0.882 6 K CB 1.320 34.003 32.500 0.305 0.000 1.080 6 K HN 0.145 nan 8.250 nan 0.000 0.441 7 H N 0.331 119.550 119.070 0.247 0.000 2.544 7 H HA 0.169 4.727 4.556 0.003 0.000 0.365 7 H C -0.878 174.806 175.328 0.592 0.000 1.268 7 H CA 0.028 56.228 56.048 0.253 0.000 1.400 7 H CB 0.610 30.426 29.762 0.091 0.000 1.538 7 H HN 0.410 nan 8.280 nan 0.000 0.597 8 F N 1.977 122.280 119.950 0.589 0.000 2.809 8 F HA 0.218 4.747 4.527 0.003 0.000 0.369 8 F C -0.261 175.796 175.800 0.428 0.000 1.225 8 F CA -0.271 58.101 58.000 0.620 0.000 1.201 8 F CB -0.187 39.164 39.000 0.586 0.000 1.527 8 F HN 0.291 nan 8.300 nan 0.000 0.565 9 L N 3.261 124.536 121.223 0.088 0.000 2.515 9 L HA 0.271 4.613 4.340 0.004 0.000 0.223 9 L C 0.139 176.910 176.870 -0.164 0.000 1.079 9 L CA 0.153 54.988 54.840 -0.008 0.000 0.857 9 L CB -0.113 41.925 42.059 -0.036 0.000 1.050 9 L HN 0.387 nan 8.230 nan 0.000 0.476 10 K N -1.478 118.718 120.400 -0.341 0.000 2.660 10 K HA 0.218 4.540 4.320 0.004 0.000 0.285 10 K C -0.176 176.207 176.600 -0.362 0.000 0.997 10 K CA -0.768 55.245 56.287 -0.458 0.000 0.861 10 K CB 1.042 33.062 32.500 -0.800 0.000 1.469 10 K HN -0.199 nan 8.250 nan 0.000 0.395 11 L N 0.936 121.998 121.223 -0.267 0.000 2.141 11 L HA -0.030 4.312 4.340 0.004 0.000 0.209 11 L C 1.975 178.840 176.870 -0.009 0.000 1.094 11 L CA 1.027 55.836 54.840 -0.051 0.000 0.763 11 L CB -0.374 41.672 42.059 -0.022 0.000 0.908 11 L HN 0.552 nan 8.230 nan 0.000 0.437 12 L N -0.143 120.984 121.223 -0.160 0.000 2.633 12 L HA -0.136 4.206 4.340 0.004 0.000 0.235 12 L C 1.066 177.809 176.870 -0.213 0.000 1.163 12 L CA 0.319 55.071 54.840 -0.147 0.000 0.859 12 L CB -0.440 41.519 42.059 -0.166 0.000 0.973 12 L HN 0.250 nan 8.230 nan 0.000 0.451 13 D N -0.537 119.660 120.400 -0.338 0.000 2.340 13 D HA 0.108 4.750 4.640 0.004 0.000 0.220 13 D C 0.028 175.770 176.300 -0.930 0.000 1.039 13 D CA 0.557 54.188 54.000 -0.615 0.000 0.866 13 D CB 0.250 40.584 40.800 -0.776 0.000 0.913 13 D HN 0.079 nan 8.370 nan 0.000 0.523 14 F N -0.319 119.587 119.950 -0.073 0.000 2.620 14 F HA 0.294 4.823 4.527 0.004 0.000 0.320 14 F C 0.901 176.679 175.800 -0.036 0.000 1.069 14 F CA -1.244 56.722 58.000 -0.056 0.000 0.953 14 F CB 1.060 40.076 39.000 0.026 0.000 1.322 14 F HN -0.395 nan 8.300 nan 0.000 0.479 15 T N -2.111 112.539 114.554 0.159 0.000 2.902 15 T HA 0.360 4.712 4.350 0.004 0.000 0.280 15 T C -2.273 172.500 174.700 0.121 0.000 0.992 15 T CA -1.950 60.205 62.100 0.092 0.000 1.015 15 T CB 1.692 70.591 68.868 0.050 0.000 1.044 15 T HN 0.234 nan 8.240 nan 0.000 0.520 16 P HA -0.026 nan 4.420 nan 0.000 0.218 16 P C 1.552 178.922 177.300 0.117 0.000 1.148 16 P CA 1.373 64.535 63.100 0.103 0.000 0.822 16 P CB -0.235 31.513 31.700 0.081 0.000 0.784 17 A N -0.114 122.764 122.820 0.097 0.000 1.898 17 A HA -0.204 4.119 4.320 0.004 0.000 0.216 17 A C 2.128 179.788 177.584 0.126 0.000 1.181 17 A CA 1.524 53.618 52.037 0.094 0.000 0.620 17 A CB -1.121 17.918 19.000 0.066 0.000 0.819 17 A HN 0.158 nan 8.150 nan 0.000 0.442 18 E N -0.594 119.685 120.200 0.131 0.000 2.077 18 E HA -0.188 4.164 4.350 0.004 0.000 0.193 18 E C 1.944 178.754 176.600 0.350 0.000 0.989 18 E CA 1.194 57.700 56.400 0.176 0.000 0.800 18 E CB -0.284 29.408 29.700 -0.013 0.000 0.746 18 E HN 0.495 nan 8.360 nan 0.000 0.452 19 L N 2.086 123.474 121.223 0.276 0.000 2.012 19 L HA -0.216 4.126 4.340 0.004 0.000 0.210 19 L C 1.930 178.904 176.870 0.174 0.000 1.073 19 L CA 1.836 56.819 54.840 0.237 0.000 0.748 19 L CB -0.763 41.402 42.059 0.177 0.000 0.891 19 L HN 0.111 nan 8.230 nan 0.000 0.431 20 N N -0.851 117.950 118.700 0.168 0.000 2.104 20 N HA -0.196 4.547 4.740 0.004 0.000 0.190 20 N C 1.732 177.304 175.510 0.105 0.000 1.024 20 N CA 1.683 54.819 53.050 0.143 0.000 0.853 20 N CB 0.022 38.585 38.487 0.127 0.000 1.008 20 N HN 0.489 nan 8.380 nan 0.000 0.424 21 S N 1.024 116.802 115.700 0.130 0.000 2.368 21 S HA -0.121 4.351 4.470 0.004 0.000 0.225 21 S C 1.910 176.534 174.600 0.041 0.000 1.030 21 S CA 0.627 58.893 58.200 0.110 0.000 0.999 21 S CB -0.349 62.961 63.200 0.184 0.000 0.844 21 S HN 0.266 nan 8.310 nan 0.000 0.459 22 L N 1.872 123.103 121.223 0.013 0.000 2.046 22 L HA -0.004 4.339 4.340 0.004 0.000 0.208 22 L C 1.989 178.762 176.870 -0.162 0.000 1.077 22 L CA 1.567 56.260 54.840 -0.245 0.000 0.747 22 L CB -0.651 41.127 42.059 -0.467 0.000 0.896 22 L HN 0.292 nan 8.230 nan 0.000 0.432 23 L N -1.279 119.909 121.223 -0.057 0.000 2.083 23 L HA -0.253 4.089 4.340 0.004 0.000 0.209 23 L C 2.576 179.427 176.870 -0.031 0.000 1.083 23 L CA 1.333 56.159 54.840 -0.024 0.000 0.752 23 L CB -0.542 41.560 42.059 0.072 0.000 0.899 23 L HN 0.405 nan 8.230 nan 0.000 0.433 24 Q N -0.513 119.275 119.800 -0.020 0.000 2.119 24 Q HA -0.214 4.128 4.340 0.004 0.000 0.201 24 Q C 2.213 178.182 176.000 -0.053 0.000 0.972 24 Q CA 1.124 56.910 55.803 -0.028 0.000 0.847 24 Q CB -0.188 28.544 28.738 -0.010 0.000 0.903 24 Q HN 0.313 nan 8.270 nan 0.000 0.433 25 L N 0.797 121.976 121.223 -0.072 0.000 2.046 25 L HA -0.127 4.215 4.340 0.004 0.000 0.208 25 L C 2.121 178.927 176.870 -0.107 0.000 1.077 25 L CA 2.060 56.844 54.840 -0.092 0.000 0.747 25 L CB -0.823 41.158 42.059 -0.129 0.000 0.896 25 L HN 0.125 nan 8.230 nan 0.000 0.432 26 A N -0.440 122.307 122.820 -0.121 0.000 1.902 26 A HA -0.104 4.218 4.320 0.004 0.000 0.217 26 A C 2.454 179.979 177.584 -0.099 0.000 1.181 26 A CA 1.865 53.837 52.037 -0.109 0.000 0.623 26 A CB -1.173 17.763 19.000 -0.107 0.000 0.818 26 A HN 0.580 nan 8.150 nan 0.000 0.443 27 A N -0.341 122.425 122.820 -0.090 0.000 1.930 27 A HA -0.135 4.187 4.320 0.004 0.000 0.217 27 A C 2.131 179.649 177.584 -0.110 0.000 1.175 27 A CA 1.911 53.886 52.037 -0.103 0.000 0.627 27 A CB -0.409 18.548 19.000 -0.072 0.000 0.815 27 A HN 0.576 nan 8.150 nan 0.000 0.443 28 K N -0.076 120.272 120.400 -0.087 0.000 2.001 28 K HA -0.060 4.262 4.320 0.004 0.000 0.208 28 K C 1.892 178.443 176.600 -0.083 0.000 1.048 28 K CA 1.407 57.649 56.287 -0.075 0.000 0.932 28 K CB -0.360 32.106 32.500 -0.058 0.000 0.715 28 K HN 0.454 nan 8.250 nan 0.000 0.437 29 L N 1.189 122.363 121.223 -0.082 0.000 2.079 29 L HA -0.210 4.133 4.340 0.004 0.000 0.210 29 L C 2.776 179.595 176.870 -0.085 0.000 1.081 29 L CA 1.567 56.368 54.840 -0.065 0.000 0.752 29 L CB -0.490 41.535 42.059 -0.056 0.000 0.896 29 L HN 0.326 nan 8.230 nan 0.000 0.433 30 K N 0.488 120.772 120.400 -0.194 0.000 2.026 30 K HA -0.179 4.143 4.320 0.004 0.000 0.208 30 K C 2.178 178.615 176.600 -0.273 0.000 1.048 30 K CA 1.388 57.392 56.287 -0.472 0.000 0.929 30 K CB -0.099 31.959 32.500 -0.737 0.000 0.713 30 K HN 0.235 nan 8.250 nan 0.000 0.439 31 A N 1.508 124.219 122.820 -0.182 0.000 1.902 31 A HA -0.181 4.141 4.320 0.004 0.000 0.217 31 A C 1.676 179.214 177.584 -0.078 0.000 1.181 31 A CA 1.999 53.966 52.037 -0.117 0.000 0.623 31 A CB -0.637 18.308 19.000 -0.092 0.000 0.818 31 A HN 0.425 nan 8.150 nan 0.000 0.443 32 D N -0.471 119.890 120.400 -0.065 0.000 2.144 32 D HA -0.149 4.493 4.640 0.004 0.000 0.199 32 D C 1.874 178.160 176.300 -0.024 0.000 0.984 32 D CA 1.525 55.502 54.000 -0.039 0.000 0.834 32 D CB -0.223 40.558 40.800 -0.032 0.000 0.955 32 D HN 0.606 nan 8.370 nan 0.000 0.465 33 K N 0.995 121.383 120.400 -0.020 0.000 2.057 33 K HA -0.119 4.203 4.320 0.004 0.000 0.206 33 K C 1.818 178.420 176.600 0.004 0.000 1.050 33 K CA 1.029 57.321 56.287 0.010 0.000 0.935 33 K CB 0.150 32.684 32.500 0.056 0.000 0.715 33 K HN -0.024 nan 8.250 nan 0.000 0.439 34 K N 0.281 120.671 120.400 -0.016 0.000 2.147 34 K HA -0.077 4.246 4.320 0.004 0.000 0.205 34 K C 1.961 178.551 176.600 -0.016 0.000 1.049 34 K CA 1.607 57.884 56.287 -0.017 0.000 0.936 34 K CB -0.009 32.468 32.500 -0.040 0.000 0.722 34 K HN 0.229 nan 8.250 nan 0.000 0.446 35 S N -0.555 115.131 115.700 -0.022 0.000 2.575 35 S HA 0.130 4.602 4.470 0.004 0.000 0.215 35 S C 1.254 175.847 174.600 -0.011 0.000 0.966 35 S CA 0.229 58.418 58.200 -0.018 0.000 0.911 35 S CB 0.356 63.542 63.200 -0.023 0.000 0.780 35 S HN 0.407 nan 8.310 nan 0.000 0.514 36 G N 0.688 109.483 108.800 -0.007 0.000 2.179 36 G HA2 -0.268 3.694 3.960 0.004 0.000 0.257 36 G HA3 -0.268 3.694 3.960 0.004 0.000 0.257 36 G C 0.446 175.344 174.900 -0.004 0.000 1.010 36 G CA 0.371 45.470 45.100 -0.002 0.000 0.736 36 G HN 0.570 nan 8.290 nan 0.000 0.513 37 K N -0.578 119.817 120.400 -0.007 0.000 2.440 37 K HA 0.341 4.663 4.320 0.004 0.000 0.206 37 K C 0.652 177.248 176.600 -0.006 0.000 1.025 37 K CA 0.291 56.573 56.287 -0.007 0.000 1.135 37 K CB 0.720 33.213 32.500 -0.012 0.000 0.856 37 K HN 0.770 nan 8.250 nan 0.000 0.502 38 E N 2.005 122.203 120.200 -0.003 0.000 2.415 38 E HA -0.068 4.284 4.350 0.004 0.000 0.263 38 E C -0.518 176.083 176.600 0.003 0.000 0.995 38 E CA 0.247 56.646 56.400 -0.001 0.000 0.915 38 E CB 0.398 30.101 29.700 0.005 0.000 0.951 38 E HN 0.288 nan 8.360 nan 0.000 0.449 39 E N 3.314 123.515 120.200 0.001 0.000 2.113 39 E HA 0.351 4.703 4.350 0.004 0.000 0.273 39 E C -1.270 175.337 176.600 0.011 0.000 0.924 39 E CA -0.799 55.604 56.400 0.006 0.000 0.764 39 E CB 1.104 30.805 29.700 0.003 0.000 1.104 39 E HN 0.616 nan 8.360 nan 0.000 0.406 40 A N 4.736 127.568 122.820 0.019 0.000 2.492 40 A HA 0.105 4.427 4.320 0.004 0.000 0.254 40 A C 0.520 178.124 177.584 0.032 0.000 1.091 40 A CA -0.043 52.011 52.037 0.028 0.000 0.768 40 A CB 0.346 19.368 19.000 0.037 0.000 1.028 40 A HN 0.617 nan 8.150 nan 0.000 0.498 41 K N 2.271 122.691 120.400 0.035 0.000 2.373 41 K HA 0.231 4.553 4.320 0.004 0.000 0.200 41 K C 0.336 176.977 176.600 0.069 0.000 1.054 41 K CA 0.445 56.760 56.287 0.046 0.000 1.065 41 K CB 0.457 32.981 32.500 0.039 0.000 0.886 41 K HN 0.729 nan 8.250 nan 0.000 0.546 42 L N 1.700 122.964 121.223 0.070 0.000 3.017 42 L HA 0.196 4.538 4.340 0.004 0.000 0.255 42 L C -0.070 176.858 176.870 0.096 0.000 1.247 42 L CA -0.230 54.667 54.840 0.094 0.000 1.038 42 L CB 0.200 42.317 42.059 0.096 0.000 1.380 42 L HN -0.164 nan 8.230 nan 0.000 0.548 43 T N 1.164 115.766 114.554 0.081 0.000 2.866 43 T HA 0.210 4.562 4.350 0.004 0.000 0.293 43 T C 1.319 176.068 174.700 0.082 0.000 1.005 43 T CA 1.311 63.458 62.100 0.077 0.000 1.162 43 T CB 0.831 69.735 68.868 0.061 0.000 0.968 43 T HN 0.703 nan 8.240 nan 0.000 0.530 44 G N 2.848 111.700 108.800 0.085 0.000 2.199 44 G HA2 -0.224 3.738 3.960 0.004 0.000 0.254 44 G HA3 -0.224 3.738 3.960 0.004 0.000 0.254 44 G C 0.213 175.169 174.900 0.093 0.000 0.982 44 G CA -0.280 44.868 45.100 0.080 0.000 0.632 44 G HN 0.592 nan 8.290 nan 0.000 0.529 45 K N 1.145 121.615 120.400 0.117 0.000 2.270 45 K HA 0.364 4.687 4.320 0.004 0.000 0.276 45 K C -0.146 176.554 176.600 0.167 0.000 1.023 45 K CA -0.293 56.079 56.287 0.142 0.000 0.955 45 K CB 0.569 33.171 32.500 0.169 0.000 0.975 45 K HN 0.284 nan 8.250 nan 0.000 0.471 46 N N 2.579 121.387 118.700 0.180 0.000 2.372 46 N HA 0.426 5.168 4.740 0.004 0.000 0.285 46 N C -0.495 175.278 175.510 0.438 0.000 1.008 46 N CA -0.471 52.728 53.050 0.249 0.000 0.880 46 N CB 1.501 40.039 38.487 0.085 0.000 1.239 46 N HN 0.364 nan 8.380 nan 0.000 0.484 47 I N 1.047 121.893 120.570 0.460 0.000 2.509 47 I HA 0.480 4.652 4.170 0.004 0.000 0.293 47 I C -0.111 176.057 176.117 0.086 0.000 1.020 47 I CA -0.882 60.630 61.300 0.354 0.000 1.088 47 I CB 1.951 40.174 38.000 0.373 0.000 1.267 47 I HN 0.434 nan 8.210 nan 0.000 0.430 48 A N 7.376 129.988 122.820 -0.347 0.000 2.274 48 A HA 0.764 5.087 4.320 0.004 0.000 0.309 48 A C -0.683 176.768 177.584 -0.221 0.000 1.226 48 A CA -0.408 51.256 52.037 -0.623 0.000 0.853 48 A CB 0.335 18.681 19.000 -1.090 0.000 1.146 48 A HN 0.690 nan 8.150 nan 0.000 0.518 49 L N 4.425 125.595 121.223 -0.089 0.000 2.313 49 L HA 0.377 4.719 4.340 0.004 0.000 0.273 49 L C -0.654 176.207 176.870 -0.014 0.000 1.028 49 L CA -0.082 54.757 54.840 -0.001 0.000 0.871 49 L CB 0.594 42.836 42.059 0.305 0.000 1.242 49 L HN 0.586 nan 8.230 nan 0.000 0.434 50 I N 2.957 123.405 120.570 -0.204 0.000 2.352 50 I HA 0.241 4.413 4.170 0.004 0.000 0.290 50 I C -0.641 175.207 176.117 -0.448 0.000 1.036 50 I CA 0.080 61.261 61.300 -0.198 0.000 1.336 50 I CB 0.676 38.636 38.000 -0.067 0.000 1.407 50 I HN 0.356 nan 8.210 nan 0.000 0.497 51 F N 4.870 124.699 119.950 -0.202 0.000 2.496 51 F HA 0.312 4.841 4.527 0.003 0.000 0.341 51 F C 1.051 176.762 175.800 -0.148 0.000 1.134 51 F CA -0.465 57.436 58.000 -0.165 0.000 0.968 51 F CB 1.478 40.511 39.000 0.054 0.000 1.205 51 F HN 0.465 nan 8.300 nan 0.000 0.436 52 E N 2.173 122.317 120.200 -0.094 0.000 2.481 52 E HA 0.124 4.477 4.350 0.004 0.000 0.198 52 E C -0.026 176.610 176.600 0.059 0.000 1.027 52 E CA 0.243 56.663 56.400 0.033 0.000 0.900 52 E CB 0.729 30.486 29.700 0.095 0.000 0.993 52 E HN 0.531 nan 8.360 nan 0.000 0.482 53 K N 0.698 121.107 120.400 0.015 0.000 2.433 53 K HA 0.242 4.565 4.320 0.004 0.000 0.252 53 K C -0.852 175.826 176.600 0.130 0.000 1.015 53 K CA -0.880 55.415 56.287 0.014 0.000 0.860 53 K CB 1.702 34.117 32.500 -0.142 0.000 1.359 53 K HN -0.158 nan 8.250 nan 0.000 0.452 54 D N 0.631 121.084 120.400 0.088 0.000 2.360 54 D HA 0.195 4.837 4.640 0.004 0.000 0.242 54 D C -0.471 175.868 176.300 0.065 0.000 1.184 54 D CA 0.432 54.474 54.000 0.070 0.000 0.930 54 D CB 1.458 42.287 40.800 0.049 0.000 1.161 54 D HN 0.287 nan 8.370 nan 0.000 0.447 55 S N -0.923 114.759 115.700 -0.031 0.000 2.560 55 S HA 0.332 4.804 4.470 0.004 0.000 0.283 55 S C -0.084 174.440 174.600 -0.127 0.000 1.141 55 S CA -0.560 57.616 58.200 -0.040 0.000 0.902 55 S CB 1.307 64.527 63.200 0.034 0.000 1.104 55 S HN 0.325 nan 8.310 nan 0.000 0.454 56 T N 3.859 118.388 114.554 -0.042 0.000 3.311 56 T HA 0.213 4.565 4.350 0.004 0.000 0.239 56 T C 1.756 176.451 174.700 -0.007 0.000 0.976 56 T CA 0.107 62.176 62.100 -0.052 0.000 1.283 56 T CB -0.297 68.559 68.868 -0.019 0.000 1.113 56 T HN 0.547 nan 8.240 nan 0.000 0.392 57 R N 1.081 121.610 120.500 0.048 0.000 2.083 57 R HA -0.069 4.273 4.340 0.004 0.000 0.237 57 R C 2.602 178.964 176.300 0.103 0.000 1.137 57 R CA 2.076 58.216 56.100 0.067 0.000 0.951 57 R CB -0.700 29.654 30.300 0.089 0.000 0.851 57 R HN 0.289 nan 8.270 nan 0.000 0.434 58 T N 0.332 115.006 114.554 0.200 0.000 2.737 58 T HA -0.141 4.211 4.350 0.004 0.000 0.265 58 T C 1.697 176.664 174.700 0.445 0.000 1.038 58 T CA 1.492 63.809 62.100 0.361 0.000 1.144 58 T CB -0.208 68.950 68.868 0.483 0.000 0.866 58 T HN 0.168 nan 8.240 nan 0.000 0.434 59 R N 1.189 121.829 120.500 0.233 0.000 2.082 59 R HA -0.078 4.264 4.340 0.004 0.000 0.234 59 R C 2.411 178.735 176.300 0.040 0.000 1.136 59 R CA 2.074 58.167 56.100 -0.012 0.000 0.935 59 R CB -1.322 28.658 30.300 -0.534 0.000 0.842 59 R HN 0.419 nan 8.270 nan 0.000 0.430 60 C N -0.035 119.250 119.300 -0.026 0.000 2.435 60 C HA 0.060 4.522 4.460 0.004 0.000 0.279 60 C C 2.805 177.773 174.990 -0.037 0.000 1.321 60 C CA 1.036 60.032 59.018 -0.037 0.000 1.752 60 C CB -0.973 26.741 27.740 -0.044 0.000 1.959 60 C HN 0.587 nan 8.230 nan 0.000 0.500 61 S N 0.672 116.359 115.700 -0.021 0.000 2.356 61 S HA -0.105 4.367 4.470 0.004 0.000 0.223 61 S C 1.469 175.940 174.600 -0.215 0.000 1.032 61 S CA 1.472 59.588 58.200 -0.140 0.000 1.005 61 S CB -0.411 62.687 63.200 -0.171 0.000 0.867 61 S HN 0.582 nan 8.310 nan 0.000 0.449 62 F N 2.018 121.927 119.950 -0.068 0.000 2.134 62 F HA -0.057 4.472 4.527 0.004 0.000 0.299 62 F C 2.528 178.219 175.800 -0.182 0.000 1.097 62 F CA 1.052 58.997 58.000 -0.091 0.000 1.264 62 F CB -0.331 38.692 39.000 0.039 0.000 1.001 62 F HN 0.218 nan 8.300 nan 0.000 0.479 63 E N -0.157 120.012 120.200 -0.052 0.000 2.028 63 E HA -0.170 4.182 4.350 0.004 0.000 0.191 63 E C 2.447 178.692 176.600 -0.591 0.000 0.988 63 E CA 1.621 57.778 56.400 -0.405 0.000 0.799 63 E CB -0.688 28.852 29.700 -0.266 0.000 0.755 63 E HN 0.190 nan 8.360 nan 0.000 0.447 64 V N 1.771 121.546 119.914 -0.233 0.000 2.287 64 V HA -0.285 3.838 4.120 0.004 0.000 0.248 64 V C 2.454 178.480 176.094 -0.113 0.000 1.053 64 V CA 1.903 64.153 62.300 -0.084 0.000 1.027 64 V CB -0.838 30.955 31.823 -0.050 0.000 0.646 64 V HN 0.295 nan 8.190 nan 0.000 0.447 65 A N -0.047 122.661 122.820 -0.188 0.000 1.883 65 A HA -0.179 4.143 4.320 0.004 0.000 0.217 65 A C 2.427 179.928 177.584 -0.139 0.000 1.186 65 A CA 2.383 54.305 52.037 -0.192 0.000 0.624 65 A CB -0.850 17.959 19.000 -0.319 0.000 0.822 65 A HN 0.588 nan 8.150 nan 0.000 0.444 66 A N -1.195 121.523 122.820 -0.170 0.000 1.873 66 A HA -0.029 4.293 4.320 0.004 0.000 0.215 66 A C 2.092 179.695 177.584 0.031 0.000 1.186 66 A CA 1.615 53.600 52.037 -0.087 0.000 0.616 66 A CB -0.867 18.072 19.000 -0.102 0.000 0.823 66 A HN 0.544 nan 8.150 nan 0.000 0.442 67 Y N 0.811 121.133 120.300 0.035 0.000 2.128 67 Y HA -0.208 4.344 4.550 0.003 0.000 0.284 67 Y C 2.247 178.157 175.900 0.017 0.000 1.154 67 Y CA 1.058 59.177 58.100 0.031 0.000 1.149 67 Y CB -1.113 37.361 38.460 0.025 0.000 0.976 67 Y HN 0.314 nan 8.280 nan 0.000 0.505 68 D N -0.492 120.001 120.400 0.155 0.000 2.190 68 D HA -0.147 4.496 4.640 0.004 0.000 0.200 68 D C 1.654 177.988 176.300 0.058 0.000 0.992 68 D CA 1.177 55.225 54.000 0.080 0.000 0.854 68 D CB -0.168 40.654 40.800 0.036 0.000 0.936 68 D HN 0.362 nan 8.370 nan 0.000 0.462 69 Q N -0.908 118.923 119.800 0.052 0.000 2.280 69 Q HA 0.227 4.569 4.340 0.004 0.000 0.201 69 Q C 1.111 177.153 176.000 0.069 0.000 0.890 69 Q CA 0.408 56.237 55.803 0.042 0.000 0.947 69 Q CB 1.044 29.790 28.738 0.014 0.000 1.081 69 Q HN 0.334 nan 8.270 nan 0.000 0.502 70 G N 0.557 109.415 108.800 0.097 0.000 2.159 70 G HA2 -0.284 3.678 3.960 0.004 0.000 0.256 70 G HA3 -0.284 3.678 3.960 0.004 0.000 0.256 70 G C 0.337 175.315 174.900 0.129 0.000 0.977 70 G CA 0.280 45.443 45.100 0.105 0.000 0.652 70 G HN 0.564 nan 8.290 nan 0.000 0.531 71 A N -0.755 122.155 122.820 0.149 0.000 2.252 71 A HA 0.954 5.276 4.320 0.004 0.000 0.305 71 A C 0.421 178.144 177.584 0.231 0.000 1.097 71 A CA -0.163 51.974 52.037 0.167 0.000 0.849 71 A CB 0.821 19.912 19.000 0.152 0.000 1.142 71 A HN 0.466 nan 8.150 nan 0.000 0.499 72 R N -1.496 119.143 120.500 0.232 0.000 2.832 72 R HA 0.654 4.996 4.340 0.004 0.000 0.271 72 R C -0.764 175.702 176.300 0.276 0.000 0.996 72 R CA -0.364 55.911 56.100 0.292 0.000 0.977 72 R CB 1.913 32.354 30.300 0.235 0.000 1.168 72 R HN 0.906 nan 8.270 nan 0.000 0.482 73 V N -2.421 117.671 119.914 0.297 0.000 2.962 73 V HA 0.754 4.876 4.120 0.004 0.000 0.313 73 V C -0.831 175.429 176.094 0.277 0.000 1.099 73 V CA -0.555 61.897 62.300 0.253 0.000 0.971 73 V CB 2.485 34.394 31.823 0.143 0.000 1.028 73 V HN 0.659 nan 8.190 nan 0.000 0.430 74 T N 4.026 118.728 114.554 0.246 0.000 2.842 74 T HA 0.402 4.754 4.350 0.004 0.000 0.308 74 T C -1.015 173.792 174.700 0.178 0.000 1.041 74 T CA -0.016 62.219 62.100 0.224 0.000 0.964 74 T CB 0.415 69.437 68.868 0.258 0.000 0.972 74 T HN 0.826 nan 8.240 nan 0.000 0.460 75 Y N 4.910 125.271 120.300 0.101 0.000 2.436 75 Y HA 0.478 5.030 4.550 0.004 0.000 0.343 75 Y C -0.766 175.188 175.900 0.090 0.000 1.008 75 Y CA -1.186 56.973 58.100 0.099 0.000 1.241 75 Y CB 0.209 38.709 38.460 0.066 0.000 1.153 75 Y HN 0.531 nan 8.280 nan 0.000 0.521 76 L N 8.131 129.112 121.223 -0.403 0.000 2.321 76 L HA 0.455 4.797 4.340 0.004 0.000 0.272 76 L C 0.910 177.405 176.870 -0.625 0.000 1.050 76 L CA -0.599 54.002 54.840 -0.399 0.000 0.893 76 L CB 0.488 42.444 42.059 -0.171 0.000 1.272 76 L HN 0.900 nan 8.230 nan 0.000 0.435 77 G N 2.230 110.465 108.800 -0.942 0.000 2.611 77 G HA2 0.212 4.174 3.960 0.004 0.000 0.273 77 G HA3 0.212 4.174 3.960 0.004 0.000 0.273 77 G C -1.720 173.102 174.900 -0.129 0.000 1.305 77 G CA -0.921 43.817 45.100 -0.602 0.000 1.010 77 G HN 0.399 nan 8.290 nan 0.000 0.509 78 P HA -0.013 nan 4.420 nan 0.000 0.222 78 P C 0.534 177.861 177.300 0.045 0.000 1.142 78 P CA 1.512 64.652 63.100 0.067 0.000 0.788 78 P CB 0.173 31.932 31.700 0.100 0.000 0.767 79 S N -4.318 111.396 115.700 0.023 0.000 2.588 79 S HA 0.634 5.106 4.470 0.004 0.000 0.275 79 S C 0.659 175.270 174.600 0.017 0.000 1.130 79 S CA -0.121 58.088 58.200 0.014 0.000 0.855 79 S CB 1.690 64.893 63.200 0.005 0.000 1.116 79 S HN 0.198 nan 8.310 nan 0.000 0.472 80 G N 0.528 109.349 108.800 0.035 0.000 2.238 80 G HA2 -0.137 3.825 3.960 0.004 0.000 0.217 80 G HA3 -0.137 3.825 3.960 0.004 0.000 0.217 80 G C 0.246 175.182 174.900 0.060 0.000 0.996 80 G CA 0.508 45.632 45.100 0.040 0.000 0.632 80 G HN 1.992 nan 8.290 nan 0.000 0.503 81 S N -0.945 114.808 115.700 0.089 0.000 2.759 81 S HA 0.706 5.178 4.470 0.004 0.000 0.310 81 S C 0.791 175.487 174.600 0.159 0.000 1.123 81 S CA 0.034 58.284 58.200 0.083 0.000 0.959 81 S CB 1.795 65.010 63.200 0.026 0.000 1.172 81 S HN 0.040 nan 8.310 nan 0.000 0.539 82 Q N 0.036 119.832 119.800 -0.007 0.000 2.424 82 Q HA 0.312 4.654 4.340 0.004 0.000 0.204 82 Q C 0.244 175.992 176.000 -0.420 0.000 0.933 82 Q CA 0.088 55.731 55.803 -0.267 0.000 0.929 82 Q CB -0.457 28.175 28.738 -0.177 0.000 1.037 82 Q HN 0.691 nan 8.270 nan 0.000 0.511 83 I N 1.339 121.833 120.570 -0.126 0.000 2.906 83 I HA -0.203 3.969 4.170 0.004 0.000 0.301 83 I C 1.560 177.669 176.117 -0.015 0.000 1.221 83 I CA 1.270 62.537 61.300 -0.055 0.000 1.435 83 I CB -0.141 37.881 38.000 0.036 0.000 1.345 83 I HN 0.394 nan 8.210 nan 0.000 0.558 84 G N 5.318 114.097 108.800 -0.036 0.000 2.779 84 G HA2 -0.415 3.547 3.960 0.004 0.000 0.230 84 G HA3 -0.415 3.547 3.960 0.004 0.000 0.230 84 G C 0.822 175.731 174.900 0.015 0.000 1.243 84 G CA 1.046 46.155 45.100 0.015 0.000 0.769 84 G HN 0.938 nan 8.290 nan 0.000 0.516 85 H N -0.931 118.138 119.070 -0.002 0.000 2.384 85 H HA 0.446 5.004 4.556 0.004 0.000 0.300 85 H C 2.228 177.550 175.328 -0.010 0.000 1.057 85 H CA 1.272 57.316 56.048 -0.007 0.000 1.370 85 H CB -0.004 29.757 29.762 -0.002 0.000 1.417 85 H HN 0.353 nan 8.280 nan 0.000 0.527 86 K N -0.123 119.958 120.400 -0.532 0.000 2.380 86 K HA 0.205 4.527 4.320 0.004 0.000 0.198 86 K C -0.240 176.232 176.600 -0.213 0.000 1.070 86 K CA 0.154 56.260 56.287 -0.301 0.000 1.040 86 K CB 1.229 33.532 32.500 -0.328 0.000 0.903 86 K HN 0.443 nan 8.250 nan 0.000 0.549 87 E N 1.035 121.099 120.200 -0.226 0.000 2.304 87 E HA 0.117 4.469 4.350 0.004 0.000 0.277 87 E C -1.000 175.528 176.600 -0.119 0.000 0.898 87 E CA -0.358 55.955 56.400 -0.146 0.000 0.764 87 E CB 1.576 31.194 29.700 -0.136 0.000 1.216 87 E HN 0.044 nan 8.360 nan 0.000 0.419 88 S N 3.435 119.072 115.700 -0.106 0.000 2.584 88 S HA 0.035 4.507 4.470 0.004 0.000 0.270 88 S C 1.194 175.723 174.600 -0.118 0.000 1.346 88 S CA -0.473 57.662 58.200 -0.107 0.000 1.018 88 S CB 0.895 64.024 63.200 -0.119 0.000 0.899 88 S HN 0.660 nan 8.310 nan 0.000 0.542 89 I N 1.576 122.072 120.570 -0.123 0.000 2.394 89 I HA -0.051 4.121 4.170 0.004 0.000 0.251 89 I C 2.264 178.278 176.117 -0.172 0.000 1.136 89 I CA 1.527 62.746 61.300 -0.136 0.000 1.425 89 I CB -0.572 37.338 38.000 -0.150 0.000 1.079 89 I HN 0.826 nan 8.210 nan 0.000 0.425 90 K N 0.257 120.506 120.400 -0.252 0.000 2.026 90 K HA -0.192 4.130 4.320 0.004 0.000 0.208 90 K C 1.759 178.191 176.600 -0.279 0.000 1.048 90 K CA 1.867 57.893 56.287 -0.435 0.000 0.929 90 K CB -0.229 31.867 32.500 -0.673 0.000 0.713 90 K HN 0.338 nan 8.250 nan 0.000 0.439 91 D N -0.229 120.051 120.400 -0.200 0.000 2.097 91 D HA -0.114 4.528 4.640 0.004 0.000 0.197 91 D C 1.893 178.142 176.300 -0.086 0.000 0.984 91 D CA 1.325 55.248 54.000 -0.127 0.000 0.826 91 D CB -0.555 40.180 40.800 -0.108 0.000 0.973 91 D HN 0.101 nan 8.370 nan 0.000 0.460 92 T N 0.710 115.212 114.554 -0.087 0.000 2.684 92 T HA -0.171 4.181 4.350 0.004 0.000 0.267 92 T C 1.995 176.669 174.700 -0.043 0.000 1.036 92 T CA 1.758 63.824 62.100 -0.058 0.000 1.148 92 T CB -0.421 68.411 68.868 -0.060 0.000 0.863 92 T HN 0.210 nan 8.240 nan 0.000 0.436 93 A N 1.610 124.396 122.820 -0.057 0.000 1.908 93 A HA -0.146 4.177 4.320 0.004 0.000 0.218 93 A C 2.365 179.955 177.584 0.010 0.000 1.181 93 A CA 1.584 53.605 52.037 -0.026 0.000 0.627 93 A CB -0.499 18.500 19.000 -0.002 0.000 0.818 93 A HN 0.432 nan 8.150 nan 0.000 0.445 94 R N -0.951 119.552 120.500 0.005 0.000 2.148 94 R HA 0.003 4.345 4.340 0.004 0.000 0.223 94 R C 1.940 178.252 176.300 0.020 0.000 1.088 94 R CA 1.129 57.245 56.100 0.026 0.000 0.985 94 R CB -0.292 30.018 30.300 0.017 0.000 0.880 94 R HN 0.416 nan 8.270 nan 0.000 0.451 95 V N 1.154 121.074 119.914 0.011 0.000 2.346 95 V HA -0.164 3.959 4.120 0.004 0.000 0.244 95 V C 2.179 178.312 176.094 0.066 0.000 1.037 95 V CA 1.452 63.768 62.300 0.027 0.000 1.029 95 V CB -0.285 31.548 31.823 0.017 0.000 0.663 95 V HN 0.255 nan 8.190 nan 0.000 0.454 96 L N 0.610 121.880 121.223 0.078 0.000 2.141 96 L HA -0.043 4.299 4.340 0.004 0.000 0.209 96 L C 2.534 179.506 176.870 0.170 0.000 1.094 96 L CA 1.533 56.474 54.840 0.167 0.000 0.763 96 L CB -1.073 41.022 42.059 0.059 0.000 0.908 96 L HN 0.487 nan 8.230 nan 0.000 0.437 97 G N -0.427 108.419 108.800 0.076 0.000 2.559 97 G HA2 -0.170 3.792 3.960 0.004 0.000 0.216 97 G HA3 -0.170 3.792 3.960 0.004 0.000 0.216 97 G C 1.649 176.573 174.900 0.040 0.000 1.126 97 G CA 0.096 45.225 45.100 0.048 0.000 0.778 97 G HN 0.163 nan 8.290 nan 0.000 0.543 98 R N -0.601 119.926 120.500 0.044 0.000 2.300 98 R HA 0.345 4.688 4.340 0.004 0.000 0.199 98 R C 1.798 178.095 176.300 -0.005 0.000 0.920 98 R CA 0.251 56.361 56.100 0.018 0.000 1.046 98 R CB -0.032 30.277 30.300 0.015 0.000 0.984 98 R HN 0.443 nan 8.270 nan 0.000 0.493 99 M N -1.873 117.727 119.600 0.000 0.000 2.379 99 M HA 0.200 4.683 4.480 0.004 0.000 0.268 99 M C -0.403 175.714 176.300 -0.306 0.000 1.185 99 M CA 0.362 55.570 55.300 -0.154 0.000 1.121 99 M CB 0.751 33.223 32.600 -0.213 0.000 1.608 99 M HN -0.173 nan 8.290 nan 0.000 0.569 100 Y N 0.317 120.619 120.300 0.004 0.000 2.567 100 Y HA 0.263 4.815 4.550 0.004 0.000 0.333 100 Y C 0.853 176.747 175.900 -0.010 0.000 1.106 100 Y CA -0.895 57.211 58.100 0.011 0.000 1.157 100 Y CB 0.801 39.268 38.460 0.012 0.000 1.277 100 Y HN -0.033 nan 8.280 nan 0.000 0.490 101 D N 0.183 120.696 120.400 0.188 0.000 2.366 101 D HA 0.209 4.851 4.640 0.004 0.000 0.205 101 D C 0.374 176.694 176.300 0.032 0.000 1.022 101 D CA 0.607 54.661 54.000 0.090 0.000 0.868 101 D CB 0.909 41.784 40.800 0.126 0.000 0.953 101 D HN 0.674 nan 8.370 nan 0.000 0.514 102 G N 0.423 109.246 108.800 0.038 0.000 2.703 102 G HA2 0.573 4.535 3.960 0.004 0.000 0.294 102 G HA3 0.573 4.535 3.960 0.004 0.000 0.294 102 G C -1.585 173.130 174.900 -0.308 0.000 1.451 102 G CA -0.619 44.315 45.100 -0.278 0.000 0.869 102 G HN -0.013 nan 8.290 nan 0.000 0.516 103 I N 0.970 121.169 120.570 -0.619 0.000 2.569 103 I HA 0.370 4.542 4.170 0.004 0.000 0.290 103 I C -0.537 175.411 176.117 -0.283 0.000 1.088 103 I CA -0.828 60.265 61.300 -0.345 0.000 1.047 103 I CB 2.440 40.289 38.000 -0.252 0.000 1.237 103 I HN 0.348 nan 8.210 nan 0.000 0.421 104 Q N 5.746 125.480 119.800 -0.109 0.000 2.256 104 Q HA 0.366 4.708 4.340 0.004 0.000 0.257 104 Q C -2.113 173.750 176.000 -0.228 0.000 0.936 104 Q CA -0.540 55.168 55.803 -0.157 0.000 0.903 104 Q CB 2.435 30.771 28.738 -0.671 0.000 1.263 104 Q HN 0.638 nan 8.270 nan 0.000 0.440 105 Y N 3.432 123.557 120.300 -0.291 0.000 2.346 105 Y HA 0.453 5.006 4.550 0.004 0.000 0.332 105 Y C -1.362 174.348 175.900 -0.317 0.000 0.985 105 Y CA -0.768 57.151 58.100 -0.300 0.000 1.112 105 Y CB 1.305 39.660 38.460 -0.175 0.000 1.170 105 Y HN 0.683 nan 8.280 nan 0.000 0.447 106 R N 4.760 124.543 120.500 -1.195 0.000 2.480 106 R HA 0.806 5.148 4.340 0.004 0.000 0.306 106 R C -0.826 174.848 176.300 -1.043 0.000 0.958 106 R CA -0.147 55.431 56.100 -0.869 0.000 0.861 106 R CB 1.345 31.229 30.300 -0.693 0.000 1.171 106 R HN 0.942 nan 8.270 nan 0.000 0.445 107 G N 2.224 110.613 108.800 -0.686 0.000 2.704 107 G HA2 0.091 4.053 3.960 0.004 0.000 0.118 107 G HA3 0.091 4.053 3.960 0.004 0.000 0.118 107 G C -1.229 173.448 174.900 -0.371 0.000 1.197 107 G CA -0.305 44.508 45.100 -0.478 0.000 1.152 107 G HN 0.444 nan 8.290 nan 0.000 0.571 108 Y N 0.714 121.099 120.300 0.141 0.000 2.854 108 Y HA 0.528 5.080 4.550 0.004 0.000 0.174 108 Y C 2.039 178.000 175.900 0.101 0.000 0.895 108 Y CA 0.481 58.639 58.100 0.097 0.000 1.392 108 Y CB -0.614 37.892 38.460 0.077 0.000 1.071 108 Y HN 0.600 nan 8.280 nan 0.000 0.446 109 G N 0.416 109.382 108.800 0.277 0.000 2.414 109 G HA2 0.025 3.987 3.960 0.004 0.000 0.236 109 G HA3 0.025 3.987 3.960 0.004 0.000 0.236 109 G C 0.512 175.484 174.900 0.119 0.000 1.293 109 G CA -0.191 44.997 45.100 0.146 0.000 0.869 109 G HN 0.464 nan 8.290 nan 0.000 0.556 110 Q N 0.764 120.624 119.800 0.100 0.000 2.226 110 Q HA -0.164 4.178 4.340 0.004 0.000 0.204 110 Q C 2.390 178.414 176.000 0.041 0.000 0.975 110 Q CA 2.101 57.969 55.803 0.108 0.000 0.866 110 Q CB -0.011 28.832 28.738 0.174 0.000 0.915 110 Q HN 0.793 nan 8.270 nan 0.000 0.440 111 E N 0.070 120.285 120.200 0.025 0.000 2.268 111 E HA -0.170 4.182 4.350 0.004 0.000 0.195 111 E C 1.550 178.114 176.600 -0.060 0.000 0.995 111 E CA 0.789 57.182 56.400 -0.012 0.000 0.836 111 E CB -0.267 29.431 29.700 -0.003 0.000 0.763 111 E HN 0.436 nan 8.360 nan 0.000 0.491 112 I N 1.283 121.807 120.570 -0.077 0.000 2.202 112 I HA -0.152 4.020 4.170 0.004 0.000 0.242 112 I C 2.622 178.512 176.117 -0.378 0.000 1.091 112 I CA 0.673 61.852 61.300 -0.202 0.000 1.368 112 I CB -1.175 36.706 38.000 -0.199 0.000 1.058 112 I HN 0.061 nan 8.210 nan 0.000 0.410 113 V N 1.010 120.706 119.914 -0.362 0.000 2.626 113 V HA -0.169 3.953 4.120 0.004 0.000 0.252 113 V C 2.511 178.465 176.094 -0.233 0.000 1.067 113 V CA 1.510 63.594 62.300 -0.360 0.000 1.081 113 V CB -0.301 31.468 31.823 -0.090 0.000 0.686 113 V HN 0.343 nan 8.190 nan 0.000 0.468 114 E N -0.215 119.889 120.200 -0.161 0.000 2.072 114 E HA -0.138 4.214 4.350 0.004 0.000 0.190 114 E C 2.229 178.743 176.600 -0.144 0.000 0.982 114 E CA 1.793 58.103 56.400 -0.149 0.000 0.803 114 E CB -0.604 29.042 29.700 -0.090 0.000 0.755 114 E HN 0.598 nan 8.360 nan 0.000 0.453 115 T N 2.307 116.802 114.554 -0.098 0.000 2.777 115 T HA -0.135 4.217 4.350 0.004 0.000 0.266 115 T C 1.934 176.643 174.700 0.014 0.000 1.040 115 T CA 0.879 62.984 62.100 0.008 0.000 1.141 115 T CB -0.294 68.569 68.868 -0.009 0.000 0.868 115 T HN 0.026 nan 8.240 nan 0.000 0.444 116 L N 1.745 122.884 121.223 -0.139 0.000 2.012 116 L HA 0.009 4.351 4.340 0.004 0.000 0.210 116 L C 2.613 179.390 176.870 -0.156 0.000 1.073 116 L CA 2.077 56.821 54.840 -0.160 0.000 0.748 116 L CB -1.189 40.691 42.059 -0.298 0.000 0.891 116 L HN 0.223 nan 8.230 nan 0.000 0.431 117 A N -0.570 122.078 122.820 -0.287 0.000 1.902 117 A HA -0.190 4.132 4.320 0.004 0.000 0.217 117 A C 2.361 179.747 177.584 -0.330 0.000 1.181 117 A CA 2.304 54.013 52.037 -0.546 0.000 0.623 117 A CB -1.284 17.142 19.000 -0.957 0.000 0.818 117 A HN 0.568 nan 8.150 nan 0.000 0.443 118 E N -1.644 118.420 120.200 -0.227 0.000 2.153 118 E HA -0.204 4.149 4.350 0.004 0.000 0.194 118 E C 1.611 178.010 176.600 -0.335 0.000 0.988 118 E CA 1.586 57.832 56.400 -0.256 0.000 0.811 118 E CB -0.814 28.704 29.700 -0.303 0.000 0.746 118 E HN 0.872 nan 8.360 nan 0.000 0.466 119 Y N -1.355 118.892 120.300 -0.088 0.000 2.467 119 Y HA 0.550 5.102 4.550 0.003 0.000 0.250 119 Y C 2.597 178.465 175.900 -0.054 0.000 1.155 119 Y CA 0.190 58.252 58.100 -0.064 0.000 1.249 119 Y CB 0.576 38.994 38.460 -0.070 0.000 1.146 119 Y HN 0.335 nan 8.280 nan 0.000 0.524 120 A N -0.775 122.079 122.820 0.058 0.000 1.968 120 A HA -0.009 4.313 4.320 0.004 0.000 0.217 120 A C 1.791 179.382 177.584 0.011 0.000 1.169 120 A CA 1.269 53.319 52.037 0.023 0.000 0.638 120 A CB -0.462 18.524 19.000 -0.023 0.000 0.812 120 A HN 0.237 nan 8.150 nan 0.000 0.446 121 S N -2.711 112.993 115.700 0.007 0.000 3.084 121 S HA -0.167 4.305 4.470 0.004 0.000 0.277 121 S C 0.131 174.684 174.600 -0.079 0.000 1.295 121 S CA 0.896 59.080 58.200 -0.027 0.000 1.170 121 S CB -2.483 60.705 63.200 -0.020 0.000 1.412 121 S HN 1.869 nan 8.310 nan 0.000 0.669 122 V N -3.265 116.602 119.914 -0.079 0.000 3.078 122 V HA 0.833 4.955 4.120 0.004 0.000 0.311 122 V C -3.047 172.938 176.094 -0.182 0.000 1.138 122 V CA -2.792 59.404 62.300 -0.173 0.000 1.007 122 V CB 1.565 33.305 31.823 -0.139 0.000 1.045 122 V HN -0.128 nan 8.190 nan 0.000 0.432 123 P HA 0.256 nan 4.420 nan 0.000 0.263 123 P C -0.580 176.401 177.300 -0.531 0.000 1.195 123 P CA 0.345 63.239 63.100 -0.343 0.000 0.762 123 P CB 0.839 32.378 31.700 -0.269 0.000 0.799 124 V N 4.463 124.301 119.914 -0.127 0.000 2.555 124 V HA 0.658 4.780 4.120 0.004 0.000 0.302 124 V C -1.516 174.465 176.094 -0.188 0.000 1.038 124 V CA -0.710 61.367 62.300 -0.371 0.000 0.887 124 V CB 1.216 32.915 31.823 -0.206 0.000 0.991 124 V HN 0.408 nan 8.190 nan 0.000 0.434 125 W N 3.600 125.021 121.300 0.201 0.000 2.632 125 W HA 0.438 5.100 4.660 0.004 0.000 0.328 125 W C -0.114 176.530 176.519 0.208 0.000 1.044 125 W CA -0.951 56.571 57.345 0.294 0.000 1.225 125 W CB 1.502 31.175 29.460 0.356 0.000 1.396 125 W HN 0.714 nan 8.180 nan 0.000 0.499 126 N N 1.211 120.198 118.700 0.479 0.000 2.402 126 N HA 0.181 4.923 4.740 0.004 0.000 0.252 126 N C 0.827 176.554 175.510 0.362 0.000 1.118 126 N CA 0.049 53.299 53.050 0.333 0.000 0.945 126 N CB 0.984 39.629 38.487 0.263 0.000 1.147 126 N HN 0.594 nan 8.380 nan 0.000 0.495 127 G N 2.757 111.671 108.800 0.189 0.000 3.233 127 G HA2 0.335 4.297 3.960 0.004 0.000 0.227 127 G HA3 0.335 4.297 3.960 0.004 0.000 0.227 127 G C 0.100 175.061 174.900 0.102 0.000 1.175 127 G CA -0.085 45.136 45.100 0.201 0.000 0.781 127 G HN 0.671 nan 8.290 nan 0.000 0.542 128 L N -0.238 121.009 121.223 0.040 0.000 5.696 128 L HA 0.102 4.444 4.340 0.004 0.000 0.233 128 L C -0.671 176.135 176.870 -0.106 0.000 1.141 128 L CA -0.021 54.716 54.840 -0.172 0.000 0.661 128 L CB -0.392 41.314 42.059 -0.589 0.000 1.380 128 L HN 0.296 nan 8.230 nan 0.000 0.120 129 T N 0.018 114.556 114.554 -0.027 0.000 2.864 129 T HA 0.495 4.847 4.350 0.004 0.000 0.289 129 T C 0.593 175.267 174.700 -0.044 0.000 1.082 129 T CA -0.342 61.765 62.100 0.012 0.000 1.009 129 T CB 1.428 70.376 68.868 0.133 0.000 1.234 129 T HN 0.593 nan 8.240 nan 0.000 0.526 130 N N 0.562 119.248 118.700 -0.023 0.000 2.205 130 N HA -0.082 4.660 4.740 0.004 0.000 0.186 130 N C 1.384 176.826 175.510 -0.114 0.000 1.015 130 N CA 1.400 54.424 53.050 -0.043 0.000 0.862 130 N CB -0.248 38.251 38.487 0.020 0.000 0.986 130 N HN 0.694 nan 8.380 nan 0.000 0.429 131 E N -1.278 118.828 120.200 -0.156 0.000 2.251 131 E HA 0.207 4.559 4.350 0.004 0.000 0.194 131 E C -0.374 175.746 176.600 -0.799 0.000 0.964 131 E CA 0.426 56.547 56.400 -0.465 0.000 0.868 131 E CB 0.278 29.692 29.700 -0.476 0.000 0.828 131 E HN 0.146 nan 8.360 nan 0.000 0.481 132 F N -1.056 118.902 119.950 0.013 0.000 2.613 132 F HA 0.413 4.942 4.527 0.003 0.000 0.310 132 F C -0.368 175.498 175.800 0.111 0.000 1.085 132 F CA -1.072 56.949 58.000 0.035 0.000 0.945 132 F CB 1.829 40.838 39.000 0.014 0.000 1.298 132 F HN -0.152 nan 8.300 nan 0.000 0.455 133 H N 3.530 122.724 119.070 0.207 0.000 2.514 133 H HA 0.336 4.894 4.556 0.003 0.000 0.226 133 H C -2.273 173.150 175.328 0.159 0.000 1.421 133 H CA -2.874 53.265 56.048 0.152 0.000 1.394 133 H CB 0.935 30.754 29.762 0.094 0.000 1.701 133 H HN 0.172 nan 8.280 nan 0.000 0.515 134 P HA -0.169 nan 4.420 nan 0.000 0.216 134 P C 1.462 178.924 177.300 0.269 0.000 1.153 134 P CA 1.790 64.996 63.100 0.176 0.000 0.848 134 P CB 0.133 31.806 31.700 -0.046 0.000 0.787 135 T N -2.679 112.080 114.554 0.341 0.000 2.881 135 T HA -0.204 4.148 4.350 0.004 0.000 0.270 135 T C 2.115 176.772 174.700 -0.072 0.000 1.068 135 T CA 1.381 63.578 62.100 0.161 0.000 1.131 135 T CB -0.903 68.051 68.868 0.143 0.000 0.871 135 T HN 0.033 nan 8.240 nan 0.000 0.479 136 Q N 0.632 120.256 119.800 -0.295 0.000 2.050 136 Q HA 0.016 4.358 4.340 0.004 0.000 0.202 136 Q C 2.201 178.116 176.000 -0.141 0.000 0.980 136 Q CA 1.224 56.828 55.803 -0.333 0.000 0.840 136 Q CB -0.680 27.667 28.738 -0.651 0.000 0.898 136 Q HN 0.430 nan 8.270 nan 0.000 0.424 137 L N 0.096 121.252 121.223 -0.111 0.000 2.131 137 L HA -0.143 4.199 4.340 0.004 0.000 0.210 137 L C 2.232 179.054 176.870 -0.080 0.000 1.092 137 L CA 1.370 56.156 54.840 -0.091 0.000 0.759 137 L CB -1.108 40.901 42.059 -0.083 0.000 0.903 137 L HN 0.396 nan 8.230 nan 0.000 0.435 138 L N -0.570 120.627 121.223 -0.043 0.000 2.012 138 L HA -0.207 4.136 4.340 0.004 0.000 0.210 138 L C 2.810 179.637 176.870 -0.071 0.000 1.073 138 L CA 1.365 56.171 54.840 -0.057 0.000 0.748 138 L CB -0.798 41.210 42.059 -0.085 0.000 0.891 138 L HN 0.220 nan 8.230 nan 0.000 0.431 139 A N -0.051 122.724 122.820 -0.074 0.000 1.902 139 A HA -0.214 4.108 4.320 0.004 0.000 0.217 139 A C 1.925 179.480 177.584 -0.049 0.000 1.181 139 A CA 1.910 53.913 52.037 -0.057 0.000 0.623 139 A CB -0.495 18.468 19.000 -0.063 0.000 0.818 139 A HN 0.380 nan 8.150 nan 0.000 0.443 140 D N 0.273 120.640 120.400 -0.054 0.000 2.097 140 D HA -0.130 4.512 4.640 0.004 0.000 0.195 140 D C 1.988 178.216 176.300 -0.120 0.000 0.989 140 D CA 1.169 55.134 54.000 -0.059 0.000 0.827 140 D CB -0.481 40.330 40.800 0.018 0.000 0.966 140 D HN 0.445 nan 8.370 nan 0.000 0.456 141 L N 0.184 121.321 121.223 -0.144 0.000 2.046 141 L HA -0.166 4.176 4.340 0.004 0.000 0.208 141 L C 2.483 179.397 176.870 0.074 0.000 1.077 141 L CA 0.519 55.251 54.840 -0.180 0.000 0.747 141 L CB -0.353 41.498 42.059 -0.346 0.000 0.896 141 L HN 0.065 nan 8.230 nan 0.000 0.432 142 L N -0.567 120.685 121.223 0.048 0.000 2.083 142 L HA -0.168 4.174 4.340 0.004 0.000 0.209 142 L C 2.428 179.344 176.870 0.076 0.000 1.083 142 L CA 2.019 56.907 54.840 0.080 0.000 0.752 142 L CB -0.676 41.400 42.059 0.028 0.000 0.899 142 L HN 0.148 nan 8.230 nan 0.000 0.433 143 T N -0.598 113.980 114.554 0.041 0.000 2.821 143 T HA -0.181 4.171 4.350 0.004 0.000 0.267 143 T C 1.872 176.644 174.700 0.119 0.000 1.046 143 T CA 1.990 64.142 62.100 0.087 0.000 1.139 143 T CB -0.233 68.639 68.868 0.006 0.000 0.871 143 T HN 0.311 nan 8.240 nan 0.000 0.454 144 M N 0.862 120.431 119.600 -0.051 0.000 2.132 144 M HA -0.096 4.386 4.480 0.004 0.000 0.263 144 M C 2.669 179.099 176.300 0.217 0.000 1.065 144 M CA 1.370 56.580 55.300 -0.149 0.000 1.122 144 M CB -0.399 31.967 32.600 -0.389 0.000 1.365 144 M HN 0.207 nan 8.290 nan 0.000 0.411 145 Q N 1.095 121.031 119.800 0.226 0.000 2.030 145 Q HA -0.239 4.103 4.340 0.004 0.000 0.204 145 Q C 1.611 177.657 176.000 0.076 0.000 0.986 145 Q CA 1.920 57.783 55.803 0.101 0.000 0.843 145 Q CB -0.111 28.667 28.738 0.067 0.000 0.904 145 Q HN 0.587 nan 8.270 nan 0.000 0.420 146 E N -0.744 119.502 120.200 0.077 0.000 2.153 146 E HA -0.174 4.178 4.350 0.004 0.000 0.194 146 E C 1.936 178.504 176.600 -0.054 0.000 0.988 146 E CA 0.820 57.218 56.400 -0.003 0.000 0.811 146 E CB -0.072 29.611 29.700 -0.029 0.000 0.746 146 E HN 0.511 nan 8.360 nan 0.000 0.466 147 H N -0.757 118.394 119.070 0.135 0.000 2.551 147 H HA 0.175 4.733 4.556 0.003 0.000 0.266 147 H C 0.445 175.878 175.328 0.174 0.000 0.964 147 H CA 0.565 56.719 56.048 0.177 0.000 1.180 147 H CB 0.630 30.564 29.762 0.287 0.000 1.408 147 H HN 0.048 nan 8.280 nan 0.000 0.563 148 L N 2.448 123.830 121.223 0.266 0.000 2.529 148 L HA 0.285 4.627 4.340 0.004 0.000 0.246 148 L C -2.555 174.362 176.870 0.078 0.000 1.394 148 L CA -1.703 53.240 54.840 0.171 0.000 0.906 148 L CB 1.661 43.870 42.059 0.250 0.000 1.170 148 L HN -0.133 nan 8.230 nan 0.000 0.501 149 P HA 0.071 nan 4.420 nan 0.000 0.266 149 P C 0.757 178.045 177.300 -0.021 0.000 1.195 149 P CA 0.488 63.582 63.100 -0.011 0.000 0.768 149 P CB 0.683 32.369 31.700 -0.023 0.000 0.838 150 G N 1.409 110.182 108.800 -0.045 0.000 2.366 150 G HA2 -0.286 3.676 3.960 0.004 0.000 0.299 150 G HA3 -0.286 3.676 3.960 0.004 0.000 0.299 150 G C -0.125 174.749 174.900 -0.043 0.000 1.020 150 G CA 0.222 45.293 45.100 -0.049 0.000 1.026 150 G HN 0.670 nan 8.290 nan 0.000 0.512 151 K N -0.337 120.027 120.400 -0.059 0.000 2.565 151 K HA 0.673 4.996 4.320 0.004 0.000 0.249 151 K C 0.486 177.024 176.600 -0.104 0.000 0.958 151 K CA -0.186 56.077 56.287 -0.039 0.000 0.806 151 K CB 1.313 33.820 32.500 0.011 0.000 1.194 151 K HN 0.681 nan 8.250 nan 0.000 0.434 152 A N 2.704 125.467 122.820 -0.096 0.000 2.386 152 A HA 0.230 4.552 4.320 0.004 0.000 0.246 152 A C 0.491 178.019 177.584 -0.092 0.000 1.089 152 A CA 0.005 51.944 52.037 -0.163 0.000 0.790 152 A CB -0.033 18.926 19.000 -0.067 0.000 1.042 152 A HN 0.751 nan 8.150 nan 0.000 0.497 153 F N 0.700 120.677 119.950 0.045 0.000 2.216 153 F HA -0.157 4.371 4.527 0.003 0.000 0.300 153 F C 2.131 177.962 175.800 0.052 0.000 1.085 153 F CA 1.904 59.934 58.000 0.051 0.000 1.326 153 F CB -0.616 38.404 39.000 0.033 0.000 1.027 153 F HN 0.718 nan 8.300 nan 0.000 0.497 154 N N 0.340 119.160 118.700 0.200 0.000 2.501 154 N HA -0.113 4.629 4.740 0.004 0.000 0.195 154 N C 0.466 176.034 175.510 0.096 0.000 1.213 154 N CA 0.621 53.749 53.050 0.131 0.000 0.864 154 N CB -0.875 37.669 38.487 0.095 0.000 0.999 154 N HN 0.401 nan 8.380 nan 0.000 0.454 155 E N -0.664 119.595 120.200 0.099 0.000 2.583 155 E HA 0.255 4.607 4.350 0.004 0.000 0.213 155 E C -0.220 176.442 176.600 0.102 0.000 0.989 155 E CA -0.095 56.350 56.400 0.075 0.000 0.991 155 E CB 0.404 30.132 29.700 0.045 0.000 1.040 155 E HN 0.377 nan 8.360 nan 0.000 0.481 156 M N 0.468 120.161 119.600 0.155 0.000 2.528 156 M HA 0.345 4.827 4.480 0.004 0.000 0.321 156 M C -0.434 175.973 176.300 0.178 0.000 1.153 156 M CA -0.393 55.028 55.300 0.201 0.000 0.951 156 M CB 2.307 35.107 32.600 0.333 0.000 1.705 156 M HN -0.263 nan 8.290 nan 0.000 0.451 157 T N 3.044 117.701 114.554 0.173 0.000 2.770 157 T HA 0.603 4.955 4.350 0.004 0.000 0.283 157 T C -1.202 173.620 174.700 0.202 0.000 0.988 157 T CA -0.549 61.638 62.100 0.144 0.000 0.957 157 T CB 1.082 70.008 68.868 0.097 0.000 0.930 157 T HN 0.411 nan 8.240 nan 0.000 0.443 158 L N 4.983 126.312 121.223 0.176 0.000 2.341 158 L HA 0.750 5.092 4.340 0.004 0.000 0.278 158 L C -1.061 175.905 176.870 0.159 0.000 1.005 158 L CA -0.649 54.312 54.840 0.201 0.000 0.818 158 L CB 1.588 43.731 42.059 0.139 0.000 1.259 158 L HN 0.420 nan 8.230 nan 0.000 0.418 159 V N 5.684 125.714 119.914 0.194 0.000 2.398 159 V HA 0.349 4.471 4.120 0.004 0.000 0.286 159 V C -1.131 175.096 176.094 0.223 0.000 1.026 159 V CA -0.518 61.890 62.300 0.180 0.000 0.868 159 V CB 1.307 33.230 31.823 0.167 0.000 0.982 159 V HN 0.707 nan 8.190 nan 0.000 0.443 160 Y N 4.726 125.077 120.300 0.086 0.000 2.328 160 Y HA 0.753 5.306 4.550 0.005 0.000 0.337 160 Y C 0.032 176.012 175.900 0.134 0.000 0.966 160 Y CA -0.633 57.516 58.100 0.081 0.000 1.136 160 Y CB 1.327 39.750 38.460 -0.061 0.000 1.170 160 Y HN 0.702 nan 8.280 nan 0.000 0.470 161 A N 4.388 126.969 122.820 -0.399 0.000 2.337 161 A HA 0.900 5.222 4.320 0.004 0.000 0.329 161 A C 0.399 177.839 177.584 -0.240 0.000 1.146 161 A CA 0.123 52.081 52.037 -0.131 0.000 0.800 161 A CB 0.679 19.744 19.000 0.109 0.000 1.220 161 A HN 1.760 nan 8.150 nan 0.000 0.472 162 G N 0.937 109.748 108.800 0.018 0.000 2.545 162 G HA2 -0.018 3.944 3.960 0.004 0.000 0.211 162 G HA3 -0.018 3.944 3.960 0.004 0.000 0.211 162 G C -0.539 174.419 174.900 0.096 0.000 1.167 162 G CA 0.101 45.269 45.100 0.113 0.000 1.151 162 G HN 1.071 nan 8.290 nan 0.000 0.581 163 D N 2.135 122.682 120.400 0.246 0.000 2.416 163 D HA 0.579 5.221 4.640 0.004 0.000 0.240 163 D C 1.252 177.754 176.300 0.336 0.000 1.250 163 D CA 0.830 54.953 54.000 0.205 0.000 0.967 163 D CB 0.432 41.348 40.800 0.194 0.000 1.059 163 D HN 0.981 nan 8.370 nan 0.000 0.512 164 A N 3.962 126.952 122.820 0.283 0.000 2.259 164 A HA -0.014 4.308 4.320 0.004 0.000 0.208 164 A C 1.532 179.131 177.584 0.026 0.000 1.201 164 A CA 0.017 52.178 52.037 0.208 0.000 0.824 164 A CB -0.076 19.059 19.000 0.225 0.000 0.838 164 A HN 0.503 nan 8.150 nan 0.000 0.485 165 R N 0.154 120.672 120.500 0.030 0.000 2.472 165 R HA 0.137 4.479 4.340 0.004 0.000 0.279 165 R C 0.240 176.498 176.300 -0.069 0.000 0.953 165 R CA 0.022 56.107 56.100 -0.025 0.000 1.088 165 R CB -0.777 29.523 30.300 -0.001 0.000 1.197 165 R HN 0.450 nan 8.270 nan 0.000 0.536 166 N N 0.745 119.411 118.700 -0.057 0.000 2.418 166 N HA -0.040 4.702 4.740 0.004 0.000 0.283 166 N C 0.392 175.815 175.510 -0.145 0.000 1.267 166 N CA -0.206 52.802 53.050 -0.070 0.000 0.975 166 N CB 0.071 38.559 38.487 0.002 0.000 1.167 166 N HN 0.084 nan 8.380 nan 0.000 0.581 167 N N -0.429 118.194 118.700 -0.129 0.000 2.149 167 N HA -0.180 4.562 4.740 0.004 0.000 0.188 167 N C 1.196 176.629 175.510 -0.129 0.000 1.019 167 N CA 1.652 54.608 53.050 -0.157 0.000 0.857 167 N CB -0.421 38.020 38.487 -0.077 0.000 0.997 167 N HN 0.407 nan 8.380 nan 0.000 0.426 168 M N 0.152 119.682 119.600 -0.118 0.000 2.175 168 M HA 0.128 4.610 4.480 0.004 0.000 0.264 168 M C 2.268 178.238 176.300 -0.550 0.000 1.063 168 M CA 1.348 56.506 55.300 -0.238 0.000 1.119 168 M CB -1.680 30.846 32.600 -0.123 0.000 1.377 168 M HN 0.415 nan 8.290 nan 0.000 0.415 169 G N 0.852 109.299 108.800 -0.589 0.000 2.421 169 G HA2 -0.236 3.727 3.960 0.004 0.000 0.216 169 G HA3 -0.236 3.727 3.960 0.004 0.000 0.216 169 G C 1.445 176.140 174.900 -0.341 0.000 1.171 169 G CA 0.784 45.522 45.100 -0.605 0.000 0.775 169 G HN 0.398 nan 8.290 nan 0.000 0.543 170 N N 0.988 119.533 118.700 -0.258 0.000 2.166 170 N HA -0.071 4.671 4.740 0.004 0.000 0.186 170 N C 2.486 177.990 175.510 -0.010 0.000 1.019 170 N CA 1.312 54.261 53.050 -0.169 0.000 0.856 170 N CB -0.409 37.828 38.487 -0.418 0.000 0.993 170 N HN 0.223 nan 8.380 nan 0.000 0.426 171 S N 0.725 116.405 115.700 -0.033 0.000 2.402 171 S HA 0.043 4.515 4.470 0.004 0.000 0.229 171 S C 1.923 176.468 174.600 -0.092 0.000 1.021 171 S CA 0.668 58.892 58.200 0.040 0.000 0.974 171 S CB -0.021 63.199 63.200 0.034 0.000 0.800 171 S HN 0.252 nan 8.310 nan 0.000 0.484 172 M N 1.086 120.553 119.600 -0.222 0.000 2.117 172 M HA 0.004 4.486 4.480 0.004 0.000 0.262 172 M C 2.041 178.252 176.300 -0.148 0.000 1.065 172 M CA 1.244 56.396 55.300 -0.246 0.000 1.114 172 M CB -1.357 31.029 32.600 -0.356 0.000 1.361 172 M HN 0.311 nan 8.290 nan 0.000 0.408 173 L N -0.265 120.888 121.223 -0.116 0.000 1.989 173 L HA -0.241 4.101 4.340 0.004 0.000 0.211 173 L C 2.439 179.286 176.870 -0.039 0.000 1.071 173 L CA 1.446 56.246 54.840 -0.067 0.000 0.749 173 L CB -0.700 41.334 42.059 -0.042 0.000 0.890 173 L HN 0.369 nan 8.230 nan 0.000 0.431 174 E N 0.045 120.240 120.200 -0.008 0.000 2.058 174 E HA -0.257 4.096 4.350 0.004 0.000 0.194 174 E C 2.275 178.850 176.600 -0.042 0.000 0.997 174 E CA 1.260 57.651 56.400 -0.016 0.000 0.801 174 E CB -0.195 29.499 29.700 -0.011 0.000 0.746 174 E HN 0.515 nan 8.360 nan 0.000 0.450 175 A N 1.556 124.335 122.820 -0.069 0.000 1.908 175 A HA -0.166 4.156 4.320 0.004 0.000 0.218 175 A C 2.405 179.924 177.584 -0.108 0.000 1.181 175 A CA 1.911 53.883 52.037 -0.108 0.000 0.627 175 A CB -0.654 18.248 19.000 -0.164 0.000 0.818 175 A HN 0.306 nan 8.150 nan 0.000 0.445 176 A N -0.356 122.411 122.820 -0.089 0.000 1.969 176 A HA 0.214 4.536 4.320 0.004 0.000 0.218 176 A C 2.455 180.022 177.584 -0.030 0.000 1.169 176 A CA 1.863 53.865 52.037 -0.059 0.000 0.635 176 A CB -0.900 18.070 19.000 -0.049 0.000 0.810 176 A HN 1.075 nan 8.150 nan 0.000 0.445 177 A N -0.447 122.356 122.820 -0.029 0.000 1.972 177 A HA 0.015 4.337 4.320 0.004 0.000 0.219 177 A C 1.969 179.553 177.584 0.000 0.000 1.169 177 A CA 1.442 53.471 52.037 -0.014 0.000 0.635 177 A CB -0.408 18.582 19.000 -0.017 0.000 0.810 177 A HN 0.471 nan 8.150 nan 0.000 0.446 178 L N -0.736 120.487 121.223 -0.001 0.000 2.585 178 L HA 0.030 4.372 4.340 0.004 0.000 0.226 178 L C 2.182 179.079 176.870 0.046 0.000 1.113 178 L CA 1.241 56.097 54.840 0.026 0.000 0.876 178 L CB -0.004 42.078 42.059 0.039 0.000 1.072 178 L HN 0.634 nan 8.230 nan 0.000 0.468 179 T N -5.746 108.824 114.554 0.027 0.000 2.964 179 T HA 0.241 4.593 4.350 0.004 0.000 0.249 179 T C 1.391 176.170 174.700 0.131 0.000 1.000 179 T CA 0.588 62.746 62.100 0.096 0.000 0.992 179 T CB 0.970 69.810 68.868 -0.047 0.000 1.087 179 T HN 0.227 nan 8.240 nan 0.000 0.489 180 G N 1.772 110.615 108.800 0.072 0.000 2.132 180 G HA2 -0.185 3.778 3.960 0.004 0.000 0.234 180 G HA3 -0.185 3.778 3.960 0.004 0.000 0.234 180 G C -0.048 174.903 174.900 0.085 0.000 0.989 180 G CA 0.057 45.200 45.100 0.073 0.000 0.676 180 G HN 0.645 nan 8.290 nan 0.000 0.522 181 L N 0.406 121.673 121.223 0.074 0.000 2.482 181 L HA 0.291 4.633 4.340 0.004 0.000 0.273 181 L C 0.747 177.652 176.870 0.059 0.000 1.228 181 L CA 0.119 55.008 54.840 0.082 0.000 0.827 181 L CB 0.421 42.497 42.059 0.029 0.000 1.099 181 L HN 0.265 nan 8.230 nan 0.000 0.494 182 D N 2.892 123.336 120.400 0.073 0.000 2.456 182 D HA 0.287 4.929 4.640 0.004 0.000 0.219 182 D C -0.896 175.437 176.300 0.054 0.000 1.126 182 D CA -0.408 53.624 54.000 0.055 0.000 0.890 182 D CB 0.632 41.469 40.800 0.062 0.000 1.025 182 D HN 0.151 nan 8.370 nan 0.000 0.511 183 L N 3.853 125.093 121.223 0.028 0.000 2.289 183 L HA 0.601 4.943 4.340 0.004 0.000 0.285 183 L C -0.836 176.043 176.870 0.014 0.000 1.049 183 L CA -0.304 54.549 54.840 0.021 0.000 0.804 183 L CB 0.974 43.024 42.059 -0.014 0.000 1.195 183 L HN 0.213 nan 8.230 nan 0.000 0.428 184 R N 5.236 125.761 120.500 0.041 0.000 2.439 184 R HA 0.580 4.922 4.340 0.004 0.000 0.310 184 R C -1.334 175.005 176.300 0.066 0.000 0.955 184 R CA -0.408 55.713 56.100 0.035 0.000 0.853 184 R CB 1.510 31.845 30.300 0.059 0.000 1.171 184 R HN 0.612 nan 8.270 nan 0.000 0.449 185 L N 3.670 124.904 121.223 0.019 0.000 2.272 185 L HA 0.417 4.759 4.340 0.004 0.000 0.284 185 L C -0.535 176.387 176.870 0.086 0.000 1.045 185 L CA -0.956 53.932 54.840 0.080 0.000 0.842 185 L CB 1.329 43.379 42.059 -0.016 0.000 1.224 185 L HN 0.334 nan 8.230 nan 0.000 0.430 186 V N 3.588 123.605 119.914 0.172 0.000 2.339 186 V HA 0.690 4.812 4.120 0.004 0.000 0.261 186 V C 0.401 176.637 176.094 0.236 0.000 1.058 186 V CA -0.135 62.314 62.300 0.249 0.000 0.897 186 V CB 0.658 32.642 31.823 0.269 0.000 1.052 186 V HN 0.858 nan 8.190 nan 0.000 0.480 187 A N 7.436 130.355 122.820 0.164 0.000 2.608 187 A HA 0.875 5.197 4.320 0.004 0.000 0.292 187 A C -3.161 174.324 177.584 -0.164 0.000 1.066 187 A CA -1.344 50.524 52.037 -0.282 0.000 0.676 187 A CB 2.013 21.038 19.000 0.041 0.000 1.277 187 A HN 0.466 nan 8.150 nan 0.000 0.413 188 P HA 0.074 nan 4.420 nan 0.000 0.271 188 P C 0.331 177.274 177.300 -0.595 0.000 1.218 188 P CA 0.202 63.083 63.100 -0.365 0.000 0.780 188 P CB 1.006 32.503 31.700 -0.339 0.000 0.901 189 Q N 2.646 121.876 119.800 -0.949 0.000 2.152 189 Q HA -0.235 4.108 4.340 0.004 0.000 0.206 189 Q C 1.987 177.460 176.000 -0.878 0.000 0.985 189 Q CA 2.371 57.167 55.803 -1.679 0.000 0.863 189 Q CB -0.631 27.364 28.738 -1.238 0.000 0.904 189 Q HN 0.590 nan 8.270 nan 0.000 0.422 190 A N -0.824 121.702 122.820 -0.490 0.000 2.125 190 A HA -0.153 4.169 4.320 0.004 0.000 0.219 190 A C 1.755 179.221 177.584 -0.197 0.000 1.156 190 A CA 1.235 53.104 52.037 -0.279 0.000 0.671 190 A CB -0.317 18.558 19.000 -0.208 0.000 0.794 190 A HN 0.568 nan 8.150 nan 0.000 0.459 191 C N -1.132 118.043 119.300 -0.207 0.000 2.884 191 C HA 0.242 4.705 4.460 0.004 0.000 0.287 191 C C 0.037 175.112 174.990 0.143 0.000 1.310 191 C CA -1.550 57.436 59.018 -0.053 0.000 1.725 191 C CB -1.555 26.137 27.740 -0.080 0.000 2.060 191 C HN 0.630 nan 8.230 nan 0.000 0.618 192 W N 3.286 124.546 121.300 -0.067 0.000 2.218 192 W HA 0.312 4.974 4.660 0.003 0.000 0.326 192 W C -1.821 174.667 176.519 -0.052 0.000 1.276 192 W CA -2.698 54.617 57.345 -0.050 0.000 1.210 192 W CB -0.526 28.912 29.460 -0.038 0.000 1.143 192 W HN 0.106 nan 8.180 nan 0.000 0.563 193 P HA -0.034 nan 4.420 nan 0.000 0.273 193 P C -0.047 177.282 177.300 0.048 0.000 1.250 193 P CA -0.200 62.922 63.100 0.036 0.000 0.793 193 P CB 0.818 32.499 31.700 -0.032 0.000 1.011 194 E N 0.299 120.507 120.200 0.012 0.000 2.465 194 E HA -0.004 4.348 4.350 0.004 0.000 0.260 194 E C 1.261 177.876 176.600 0.025 0.000 0.980 194 E CA 0.053 56.465 56.400 0.020 0.000 0.927 194 E CB 0.784 30.486 29.700 0.004 0.000 0.934 194 E HN 0.426 nan 8.360 nan 0.000 0.459 195 A N 5.403 128.245 122.820 0.037 0.000 1.903 195 A HA -0.283 4.039 4.320 0.004 0.000 0.219 195 A C 2.172 179.765 177.584 0.016 0.000 1.191 195 A CA 2.444 54.501 52.037 0.032 0.000 0.638 195 A CB -0.866 18.158 19.000 0.040 0.000 0.823 195 A HN 0.797 nan 8.150 nan 0.000 0.451 196 A N -0.977 121.852 122.820 0.016 0.000 1.908 196 A HA -0.050 4.272 4.320 0.004 0.000 0.218 196 A C 2.150 179.741 177.584 0.011 0.000 1.181 196 A CA 1.826 53.870 52.037 0.012 0.000 0.627 196 A CB -0.585 18.423 19.000 0.013 0.000 0.818 196 A HN 0.729 nan 8.150 nan 0.000 0.445 197 L N -0.183 121.051 121.223 0.018 0.000 2.093 197 L HA -0.075 4.267 4.340 0.004 0.000 0.208 197 L C 2.378 179.251 176.870 0.004 0.000 1.085 197 L CA 1.659 56.515 54.840 0.025 0.000 0.755 197 L CB -0.444 41.644 42.059 0.049 0.000 0.904 197 L HN 0.154 nan 8.230 nan 0.000 0.435 198 V N -0.744 119.164 119.914 -0.010 0.000 2.295 198 V HA -0.310 3.812 4.120 0.004 0.000 0.246 198 V C 2.456 178.533 176.094 -0.029 0.000 1.049 198 V CA 2.275 64.555 62.300 -0.033 0.000 1.024 198 V CB -1.109 30.684 31.823 -0.049 0.000 0.648 198 V HN 0.527 nan 8.190 nan 0.000 0.447 199 T N -0.497 114.047 114.554 -0.017 0.000 2.674 199 T HA -0.250 4.102 4.350 0.004 0.000 0.265 199 T C 1.886 176.579 174.700 -0.012 0.000 1.039 199 T CA 1.880 63.972 62.100 -0.014 0.000 1.150 199 T CB -0.266 68.599 68.868 -0.006 0.000 0.864 199 T HN 0.664 nan 8.240 nan 0.000 0.427 200 E N 0.026 120.221 120.200 -0.008 0.000 2.058 200 E HA -0.182 4.170 4.350 0.004 0.000 0.194 200 E C 2.304 178.896 176.600 -0.013 0.000 0.997 200 E CA 1.495 57.889 56.400 -0.010 0.000 0.801 200 E CB -0.249 29.447 29.700 -0.008 0.000 0.746 200 E HN 0.472 nan 8.360 nan 0.000 0.450 201 C N 0.626 119.918 119.300 -0.013 0.000 2.440 201 C HA -0.032 4.430 4.460 0.004 0.000 0.278 201 C C 2.807 177.785 174.990 -0.020 0.000 1.295 201 C CA 0.843 59.851 59.018 -0.017 0.000 1.738 201 C CB -1.137 26.593 27.740 -0.018 0.000 1.987 201 C HN 0.485 nan 8.230 nan 0.000 0.492 202 R N 1.223 121.709 120.500 -0.024 0.000 2.081 202 R HA -0.113 4.229 4.340 0.004 0.000 0.235 202 R C 2.243 178.534 176.300 -0.014 0.000 1.131 202 R CA 1.717 57.802 56.100 -0.024 0.000 0.960 202 R CB -0.394 29.887 30.300 -0.030 0.000 0.856 202 R HN 0.461 nan 8.270 nan 0.000 0.436 203 A N 1.139 123.951 122.820 -0.012 0.000 1.908 203 A HA -0.139 4.183 4.320 0.004 0.000 0.218 203 A C 2.198 179.779 177.584 -0.004 0.000 1.181 203 A CA 1.325 53.357 52.037 -0.007 0.000 0.627 203 A CB -0.534 18.462 19.000 -0.008 0.000 0.818 203 A HN 0.352 nan 8.150 nan 0.000 0.445 204 L N -0.948 120.271 121.223 -0.006 0.000 2.056 204 L HA -0.148 4.194 4.340 0.004 0.000 0.207 204 L C 3.104 179.976 176.870 0.004 0.000 1.078 204 L CA 0.970 55.808 54.840 -0.002 0.000 0.749 204 L CB -0.604 41.451 42.059 -0.006 0.000 0.901 204 L HN 0.426 nan 8.230 nan 0.000 0.433 205 A N -0.359 122.461 122.820 -0.000 0.000 1.902 205 A HA -0.265 4.058 4.320 0.004 0.000 0.217 205 A C 2.240 179.832 177.584 0.012 0.000 1.181 205 A CA 1.673 53.713 52.037 0.005 0.000 0.623 205 A CB -0.501 18.497 19.000 -0.004 0.000 0.818 205 A HN 0.455 nan 8.150 nan 0.000 0.443 206 Q N -0.986 118.818 119.800 0.007 0.000 2.084 206 Q HA -0.226 4.116 4.340 0.004 0.000 0.202 206 Q C 2.303 178.311 176.000 0.013 0.000 0.978 206 Q CA 1.629 57.438 55.803 0.009 0.000 0.844 206 Q CB -0.181 28.559 28.738 0.003 0.000 0.898 206 Q HN 0.766 nan 8.270 nan 0.000 0.426 207 Q N 0.107 119.913 119.800 0.011 0.000 2.197 207 Q HA -0.137 4.205 4.340 0.004 0.000 0.207 207 Q C 0.988 177.000 176.000 0.020 0.000 0.984 207 Q CA 0.897 56.707 55.803 0.013 0.000 0.869 207 Q CB 0.130 28.875 28.738 0.010 0.000 0.906 207 Q HN 0.346 nan 8.270 nan 0.000 0.426 208 N N -1.476 117.239 118.700 0.026 0.000 2.270 208 N HA 0.069 4.811 4.740 0.004 0.000 0.198 208 N C 0.371 175.907 175.510 0.043 0.000 1.117 208 N CA 0.854 53.926 53.050 0.038 0.000 0.845 208 N CB 1.494 40.009 38.487 0.048 0.000 0.980 208 N HN 0.338 nan 8.380 nan 0.000 0.486 209 G N -0.147 108.673 108.800 0.034 0.000 2.141 209 G HA2 -0.185 3.777 3.960 0.004 0.000 0.231 209 G HA3 -0.185 3.777 3.960 0.004 0.000 0.231 209 G C 0.367 175.290 174.900 0.038 0.000 0.984 209 G CA 0.047 45.167 45.100 0.035 0.000 0.660 209 G HN 0.595 nan 8.290 nan 0.000 0.525 210 G N -0.848 107.973 108.800 0.035 0.000 3.107 210 G HA2 0.731 4.693 3.960 0.004 0.000 0.232 210 G HA3 0.731 4.693 3.960 0.004 0.000 0.232 210 G C -0.588 174.324 174.900 0.019 0.000 1.339 210 G CA -0.317 44.804 45.100 0.034 0.000 1.033 210 G HN 0.495 nan 8.290 nan 0.000 0.567 211 N N -2.200 116.509 118.700 0.014 0.000 2.825 211 N HA 0.594 5.336 4.740 0.004 0.000 0.253 211 N C -1.572 173.931 175.510 -0.012 0.000 1.426 211 N CA -0.642 52.408 53.050 -0.000 0.000 0.851 211 N CB 2.687 41.174 38.487 0.002 0.000 1.470 211 N HN 0.326 nan 8.380 nan 0.000 0.517 212 I N 0.996 121.548 120.570 -0.030 0.000 2.500 212 I HA 0.312 4.485 4.170 0.004 0.000 0.286 212 I C -1.087 174.984 176.117 -0.077 0.000 1.063 212 I CA -0.395 60.874 61.300 -0.052 0.000 1.062 212 I CB 2.002 39.965 38.000 -0.062 0.000 1.223 212 I HN 0.371 nan 8.210 nan 0.000 0.435 213 T N 6.742 121.247 114.554 -0.082 0.000 2.807 213 T HA 0.613 4.965 4.350 0.004 0.000 0.279 213 T C -0.542 174.047 174.700 -0.185 0.000 0.993 213 T CA -0.482 61.552 62.100 -0.110 0.000 0.970 213 T CB 1.718 70.553 68.868 -0.054 0.000 0.950 213 T HN 0.108 nan 8.240 nan 0.000 0.441 214 L N 2.840 123.863 121.223 -0.334 0.000 2.313 214 L HA 0.759 5.101 4.340 0.004 0.000 0.283 214 L C 0.324 176.908 176.870 -0.476 0.000 1.013 214 L CA -0.073 54.395 54.840 -0.619 0.000 0.816 214 L CB 1.874 43.191 42.059 -1.236 0.000 1.236 214 L HN 0.708 nan 8.230 nan 0.000 0.419 215 T N 0.938 115.390 114.554 -0.171 0.000 2.982 215 T HA 0.325 4.677 4.350 0.004 0.000 0.321 215 T C 0.324 175.263 174.700 0.397 0.000 1.229 215 T CA -0.418 61.773 62.100 0.152 0.000 1.044 215 T CB 1.102 70.031 68.868 0.101 0.000 1.184 215 T HN 0.740 nan 8.240 nan 0.000 0.477 216 E N 1.426 121.916 120.200 0.483 0.000 2.442 216 E HA 0.034 4.387 4.350 0.004 0.000 0.195 216 E C -0.071 176.749 176.600 0.367 0.000 1.030 216 E CA -0.036 56.643 56.400 0.465 0.000 0.869 216 E CB 0.345 30.238 29.700 0.323 0.000 0.857 216 E HN 0.484 nan 8.360 nan 0.000 0.505 217 D N 1.229 121.776 120.400 0.246 0.000 2.365 217 D HA 0.026 4.668 4.640 0.004 0.000 0.237 217 D C 1.136 177.508 176.300 0.120 0.000 1.190 217 D CA -0.128 53.957 54.000 0.141 0.000 0.867 217 D CB 1.509 42.374 40.800 0.109 0.000 1.050 217 D HN -0.210 nan 8.370 nan 0.000 0.491 218 V N 4.791 124.738 119.914 0.056 0.000 2.233 218 V HA -0.291 3.831 4.120 0.004 0.000 0.247 218 V C 2.571 178.694 176.094 0.048 0.000 1.050 218 V CA 2.311 64.636 62.300 0.041 0.000 1.010 218 V CB -0.876 30.913 31.823 -0.057 0.000 0.637 218 V HN 0.724 nan 8.190 nan 0.000 0.444 219 A N -0.291 122.546 122.820 0.027 0.000 1.892 219 A HA -0.345 3.977 4.320 0.004 0.000 0.218 219 A C 2.361 179.970 177.584 0.041 0.000 1.188 219 A CA 2.628 54.683 52.037 0.029 0.000 0.631 219 A CB -0.594 18.418 19.000 0.020 0.000 0.822 219 A HN 0.566 nan 8.150 nan 0.000 0.447 220 K N -0.975 119.454 120.400 0.048 0.000 2.057 220 K HA -0.068 4.254 4.320 0.004 0.000 0.206 220 K C 2.031 178.665 176.600 0.057 0.000 1.050 220 K CA 1.294 57.611 56.287 0.050 0.000 0.935 220 K CB -0.497 32.035 32.500 0.054 0.000 0.715 220 K HN 0.390 nan 8.250 nan 0.000 0.439 221 G N 0.434 109.279 108.800 0.075 0.000 2.422 221 G HA2 -0.163 3.799 3.960 0.004 0.000 0.218 221 G HA3 -0.163 3.799 3.960 0.004 0.000 0.218 221 G C 1.306 176.255 174.900 0.081 0.000 1.140 221 G CA 0.957 46.106 45.100 0.082 0.000 0.775 221 G HN 0.330 nan 8.290 nan 0.000 0.545 222 V N -1.704 118.258 119.914 0.079 0.000 3.649 222 V HA 0.322 4.444 4.120 0.004 0.000 0.275 222 V C 0.752 176.881 176.094 0.059 0.000 1.281 222 V CA 0.080 62.427 62.300 0.078 0.000 1.143 222 V CB -0.336 31.535 31.823 0.081 0.000 0.892 222 V HN 0.294 nan 8.190 nan 0.000 0.441 223 E N 1.548 121.778 120.200 0.049 0.000 2.498 223 E HA 0.319 4.671 4.350 0.004 0.000 0.252 223 E C 1.327 177.948 176.600 0.035 0.000 1.025 223 E CA 0.887 57.309 56.400 0.037 0.000 0.938 223 E CB -0.138 29.582 29.700 0.032 0.000 0.947 223 E HN 0.827 nan 8.360 nan 0.000 0.478 224 G N 2.800 111.616 108.800 0.027 0.000 2.159 224 G HA2 -0.323 3.639 3.960 0.004 0.000 0.256 224 G HA3 -0.323 3.639 3.960 0.004 0.000 0.256 224 G C 0.311 175.225 174.900 0.023 0.000 0.977 224 G CA 0.037 45.150 45.100 0.021 0.000 0.652 224 G HN 0.866 nan 8.290 nan 0.000 0.531 225 A N -0.030 122.811 122.820 0.034 0.000 2.498 225 A HA 0.494 4.816 4.320 0.004 0.000 0.239 225 A C 1.197 178.771 177.584 -0.016 0.000 1.068 225 A CA 0.987 53.052 52.037 0.047 0.000 0.766 225 A CB 0.299 19.347 19.000 0.080 0.000 1.003 225 A HN 0.251 nan 8.150 nan 0.000 0.497 226 D N 0.360 120.736 120.400 -0.040 0.000 2.277 226 D HA 0.171 4.813 4.640 0.004 0.000 0.209 226 D C -0.557 175.379 176.300 -0.606 0.000 0.970 226 D CA 1.359 55.174 54.000 -0.309 0.000 0.874 226 D CB 0.174 40.814 40.800 -0.266 0.000 0.982 226 D HN 0.509 nan 8.370 nan 0.000 0.504 227 F N 0.113 120.108 119.950 0.074 0.000 2.591 227 F HA 0.456 4.986 4.527 0.005 0.000 0.309 227 F C -0.304 175.556 175.800 0.100 0.000 1.098 227 F CA -0.869 57.173 58.000 0.070 0.000 0.937 227 F CB 2.106 41.145 39.000 0.064 0.000 1.250 227 F HN -0.374 nan 8.300 nan 0.000 0.447 228 I N 2.871 123.618 120.570 0.296 0.000 2.406 228 I HA 0.309 4.482 4.170 0.004 0.000 0.290 228 I C -1.476 174.771 176.117 0.217 0.000 0.999 228 I CA -0.917 60.546 61.300 0.271 0.000 1.124 228 I CB 1.854 40.024 38.000 0.282 0.000 1.289 228 I HN 0.522 nan 8.210 nan 0.000 0.441 229 Y N 5.405 125.726 120.300 0.035 0.000 2.393 229 Y HA 0.621 5.174 4.550 0.004 0.000 0.341 229 Y C -0.054 175.739 175.900 -0.177 0.000 0.988 229 Y CA -0.286 57.748 58.100 -0.110 0.000 1.078 229 Y CB 2.027 40.493 38.460 0.010 0.000 1.203 229 Y HN 0.537 nan 8.280 nan 0.000 0.453 230 T N 3.086 117.638 114.554 -0.002 0.000 2.778 230 T HA 0.509 4.861 4.350 0.004 0.000 0.293 230 T C -2.167 172.332 174.700 -0.335 0.000 1.144 230 T CA -0.414 61.599 62.100 -0.146 0.000 1.010 230 T CB 1.646 70.543 68.868 0.048 0.000 1.325 230 T HN 0.714 nan 8.240 nan 0.000 0.515 231 D N -0.246 119.996 120.400 -0.264 0.000 2.622 231 D HA 0.424 5.067 4.640 0.004 0.000 0.255 231 D C -0.465 175.839 176.300 0.006 0.000 1.246 231 D CA -0.209 53.657 54.000 -0.224 0.000 0.795 231 D CB 1.568 42.489 40.800 0.202 0.000 1.369 231 D HN 0.568 nan 8.370 nan 0.000 0.425 232 V N 0.326 120.321 119.914 0.134 0.000 3.032 232 V HA 0.103 4.225 4.120 0.004 0.000 0.307 232 V C 1.032 177.238 176.094 0.187 0.000 1.097 232 V CA -0.000 62.409 62.300 0.182 0.000 1.191 232 V CB 0.541 32.571 31.823 0.344 0.000 0.964 232 V HN 0.610 nan 8.190 nan 0.000 0.494 233 W N 1.849 123.239 121.300 0.150 0.000 2.800 233 W HA 0.319 4.980 4.660 0.003 0.000 0.249 233 W C 0.293 176.584 176.519 -0.380 0.000 1.294 233 W CA -0.181 57.111 57.345 -0.089 0.000 1.402 233 W CB -0.616 28.819 29.460 -0.042 0.000 1.126 233 W HN 0.464 nan 8.180 nan 0.000 0.652 234 V N 0.795 120.461 119.914 -0.412 0.000 2.525 234 V HA 0.278 4.400 4.120 0.004 0.000 0.299 234 V C 0.217 176.235 176.094 -0.126 0.000 1.034 234 V CA -0.834 61.141 62.300 -0.543 0.000 0.863 234 V CB 1.562 32.526 31.823 -1.430 0.000 0.999 234 V HN -0.290 nan 8.190 nan 0.000 0.423 235 S N 4.656 120.330 115.700 -0.043 0.000 2.652 235 S HA 0.578 5.050 4.470 0.004 0.000 0.270 235 S C 0.212 174.851 174.600 0.064 0.000 1.243 235 S CA -0.635 57.589 58.200 0.040 0.000 0.999 235 S CB 0.929 64.140 63.200 0.019 0.000 0.973 235 S HN 0.670 nan 8.310 nan 0.000 0.544 236 M N 1.906 121.546 119.600 0.067 0.000 2.248 236 M HA 0.154 4.636 4.480 0.004 0.000 0.343 236 M C 1.555 177.893 176.300 0.062 0.000 1.243 236 M CA 1.258 56.599 55.300 0.068 0.000 1.025 236 M CB -0.365 32.242 32.600 0.012 0.000 1.759 236 M HN 1.080 nan 8.290 nan 0.000 0.452 237 G N 1.918 110.805 108.800 0.147 0.000 2.299 237 G HA2 -0.211 3.751 3.960 0.004 0.000 0.237 237 G HA3 -0.211 3.751 3.960 0.004 0.000 0.237 237 G C 0.014 175.037 174.900 0.204 0.000 1.027 237 G CA -0.115 45.160 45.100 0.292 0.000 0.619 237 G HN 0.684 nan 8.290 nan 0.000 0.513 238 E N 1.268 121.538 120.200 0.116 0.000 2.383 238 E HA 0.518 4.870 4.350 0.004 0.000 0.264 238 E C 0.851 177.488 176.600 0.062 0.000 1.050 238 E CA -0.050 56.385 56.400 0.059 0.000 0.896 238 E CB 0.988 30.682 29.700 -0.010 0.000 0.982 238 E HN 0.751 nan 8.360 nan 0.000 0.424 239 A N 2.125 124.972 122.820 0.045 0.000 2.540 239 A HA -0.066 4.256 4.320 0.004 0.000 0.239 239 A C 1.399 179.034 177.584 0.084 0.000 1.061 239 A CA 0.073 52.148 52.037 0.063 0.000 0.758 239 A CB 0.619 19.646 19.000 0.045 0.000 0.991 239 A HN 0.521 nan 8.150 nan 0.000 0.502 240 K N 1.810 122.304 120.400 0.157 0.000 2.211 240 K HA -0.143 4.179 4.320 0.004 0.000 0.204 240 K C 2.180 178.949 176.600 0.281 0.000 1.047 240 K CA 2.324 58.782 56.287 0.285 0.000 0.935 240 K CB -0.980 31.675 32.500 0.258 0.000 0.728 240 K HN 1.044 nan 8.250 nan 0.000 0.452 241 E N 1.052 121.350 120.200 0.164 0.000 2.267 241 E HA -0.168 4.184 4.350 0.004 0.000 0.197 241 E C 1.931 178.596 176.600 0.109 0.000 0.998 241 E CA 1.567 58.052 56.400 0.142 0.000 0.830 241 E CB -0.570 29.183 29.700 0.089 0.000 0.751 241 E HN 0.478 nan 8.360 nan 0.000 0.491 242 K N -0.859 119.556 120.400 0.026 0.000 2.209 242 K HA -0.125 4.197 4.320 0.004 0.000 0.204 242 K C 1.864 178.408 176.600 -0.094 0.000 1.048 242 K CA 0.981 57.223 56.287 -0.075 0.000 0.940 242 K CB -0.446 31.948 32.500 -0.176 0.000 0.729 242 K HN 0.707 nan 8.250 nan 0.000 0.451 243 W N 1.586 122.892 121.300 0.010 0.000 2.321 243 W HA -0.280 4.382 4.660 0.003 0.000 0.306 243 W C 2.481 178.855 176.519 -0.241 0.000 1.217 243 W CA 1.581 58.873 57.345 -0.088 0.000 1.257 243 W CB -0.455 28.959 29.460 -0.078 0.000 1.145 243 W HN 0.139 nan 8.180 nan 0.000 0.509 244 A N 1.256 124.170 122.820 0.155 0.000 1.842 244 A HA -0.338 3.984 4.320 0.004 0.000 0.217 244 A C 1.881 179.484 177.584 0.031 0.000 1.206 244 A CA 2.574 54.704 52.037 0.155 0.000 0.630 244 A CB -1.367 17.788 19.000 0.258 0.000 0.839 244 A HN 0.527 nan 8.150 nan 0.000 0.447 245 E N -1.140 119.072 120.200 0.021 0.000 2.077 245 E HA -0.230 4.122 4.350 0.004 0.000 0.193 245 E C 2.090 178.637 176.600 -0.088 0.000 0.989 245 E CA 1.014 57.398 56.400 -0.027 0.000 0.800 245 E CB -0.396 29.287 29.700 -0.029 0.000 0.746 245 E HN 0.405 nan 8.360 nan 0.000 0.452 246 R N 0.860 121.292 120.500 -0.114 0.000 2.073 246 R HA -0.049 4.293 4.340 0.004 0.000 0.234 246 R C 2.501 178.656 176.300 -0.242 0.000 1.134 246 R CA 1.226 57.221 56.100 -0.174 0.000 0.952 246 R CB -0.693 29.498 30.300 -0.183 0.000 0.850 246 R HN 0.374 nan 8.270 nan 0.000 0.433 247 I N 0.716 121.200 120.570 -0.143 0.000 2.208 247 I HA -0.270 3.902 4.170 0.004 0.000 0.245 247 I C 2.528 178.502 176.117 -0.238 0.000 1.097 247 I CA 1.419 62.608 61.300 -0.185 0.000 1.363 247 I CB -0.508 37.398 38.000 -0.155 0.000 1.051 247 I HN 0.110 nan 8.210 nan 0.000 0.413 248 A N 0.485 123.221 122.820 -0.140 0.000 1.933 248 A HA -0.191 4.131 4.320 0.004 0.000 0.218 248 A C 2.236 179.750 177.584 -0.117 0.000 1.175 248 A CA 1.468 53.455 52.037 -0.083 0.000 0.628 248 A CB -0.584 18.399 19.000 -0.030 0.000 0.814 248 A HN 0.386 nan 8.150 nan 0.000 0.444 249 L N -1.151 119.970 121.223 -0.170 0.000 2.162 249 L HA 0.163 4.505 4.340 0.004 0.000 0.205 249 L C 1.857 178.609 176.870 -0.197 0.000 1.086 249 L CA 1.467 56.208 54.840 -0.165 0.000 0.778 249 L CB -0.119 41.829 42.059 -0.186 0.000 0.928 249 L HN 0.335 nan 8.230 nan 0.000 0.446 250 L N -1.280 119.674 121.223 -0.449 0.000 2.616 250 L HA 0.165 4.507 4.340 0.004 0.000 0.229 250 L C 2.344 178.818 176.870 -0.660 0.000 1.110 250 L CA 0.031 54.496 54.840 -0.625 0.000 0.884 250 L CB -0.331 40.951 42.059 -1.295 0.000 1.115 250 L HN 0.185 nan 8.230 nan 0.000 0.481 251 R N 1.566 121.718 120.500 -0.580 0.000 2.133 251 R HA -0.258 4.085 4.340 0.004 0.000 0.247 251 R C 2.108 178.404 176.300 -0.006 0.000 1.151 251 R CA 2.208 58.172 56.100 -0.227 0.000 0.971 251 R CB -0.053 30.203 30.300 -0.073 0.000 0.866 251 R HN 0.442 nan 8.270 nan 0.000 0.447 252 E N -0.052 120.117 120.200 -0.053 0.000 2.268 252 E HA -0.168 4.184 4.350 0.004 0.000 0.195 252 E C 1.219 177.624 176.600 -0.325 0.000 0.995 252 E CA 1.299 57.590 56.400 -0.182 0.000 0.836 252 E CB -0.566 28.956 29.700 -0.297 0.000 0.763 252 E HN 0.696 nan 8.360 nan 0.000 0.491 253 Y N 0.264 120.578 120.300 0.023 0.000 2.468 253 Y HA 0.204 4.757 4.550 0.004 0.000 0.268 253 Y C 1.362 177.411 175.900 0.249 0.000 1.177 253 Y CA -0.259 57.904 58.100 0.106 0.000 1.265 253 Y CB -0.039 38.460 38.460 0.064 0.000 1.103 253 Y HN 0.303 nan 8.280 nan 0.000 0.522 254 Q N 1.233 121.282 119.800 0.414 0.000 2.333 254 Q HA 0.081 4.423 4.340 0.004 0.000 0.299 254 Q C -0.577 175.571 176.000 0.246 0.000 1.067 254 Q CA 0.028 56.106 55.803 0.457 0.000 0.943 254 Q CB 0.764 29.741 28.738 0.399 0.000 1.233 254 Q HN 0.074 nan 8.270 nan 0.000 0.401 255 V N 5.620 125.655 119.914 0.202 0.000 2.389 255 V HA 0.168 4.290 4.120 0.004 0.000 0.264 255 V C -0.286 175.810 176.094 0.003 0.000 1.049 255 V CA -0.332 62.030 62.300 0.104 0.000 0.932 255 V CB 0.118 32.017 31.823 0.127 0.000 1.011 255 V HN 0.888 nan 8.190 nan 0.000 0.475 256 N N 2.714 121.418 118.700 0.007 0.000 2.761 256 N HA 0.382 5.124 4.740 0.004 0.000 0.283 256 N C 0.737 176.231 175.510 -0.027 0.000 1.377 256 N CA -0.722 52.318 53.050 -0.017 0.000 0.791 256 N CB 1.024 39.522 38.487 0.019 0.000 1.540 256 N HN 0.099 nan 8.380 nan 0.000 0.539 257 S N -0.520 115.164 115.700 -0.026 0.000 2.383 257 S HA -0.212 4.260 4.470 0.004 0.000 0.229 257 S C 1.450 176.047 174.600 -0.005 0.000 1.030 257 S CA 1.378 59.566 58.200 -0.020 0.000 1.002 257 S CB -0.418 62.773 63.200 -0.014 0.000 0.829 257 S HN 0.672 nan 8.310 nan 0.000 0.467 258 K N 1.056 121.456 120.400 0.001 0.000 2.032 258 K HA -0.109 4.213 4.320 0.004 0.000 0.209 258 K C 2.289 178.894 176.600 0.009 0.000 1.048 258 K CA 1.523 57.813 56.287 0.005 0.000 0.927 258 K CB -0.276 32.227 32.500 0.004 0.000 0.712 258 K HN 0.332 nan 8.250 nan 0.000 0.441 259 M N 0.142 119.750 119.600 0.015 0.000 2.159 259 M HA -0.184 4.299 4.480 0.004 0.000 0.263 259 M C 1.864 178.185 176.300 0.035 0.000 1.063 259 M CA 1.376 56.694 55.300 0.029 0.000 1.110 259 M CB 0.037 32.666 32.600 0.049 0.000 1.374 259 M HN 0.230 nan 8.290 nan 0.000 0.411 260 M N -0.197 119.418 119.600 0.025 0.000 2.159 260 M HA -0.210 4.272 4.480 0.004 0.000 0.263 260 M C 1.937 178.248 176.300 0.018 0.000 1.063 260 M CA 1.834 57.150 55.300 0.026 0.000 1.110 260 M CB -1.398 31.206 32.600 0.007 0.000 1.374 260 M HN 0.387 nan 8.290 nan 0.000 0.411 261 Q N 0.048 119.855 119.800 0.011 0.000 2.119 261 Q HA -0.024 4.318 4.340 0.004 0.000 0.201 261 Q C 2.085 178.092 176.000 0.012 0.000 0.972 261 Q CA 0.933 56.741 55.803 0.009 0.000 0.847 261 Q CB -0.158 28.584 28.738 0.006 0.000 0.903 261 Q HN 0.456 nan 8.270 nan 0.000 0.433 262 L N 0.751 121.984 121.223 0.016 0.000 2.450 262 L HA -0.138 4.204 4.340 0.004 0.000 0.224 262 L C 2.367 179.251 176.870 0.023 0.000 1.149 262 L CA 1.221 56.072 54.840 0.018 0.000 0.816 262 L CB -0.641 41.430 42.059 0.020 0.000 0.932 262 L HN 0.441 nan 8.230 nan 0.000 0.449 263 T N -4.047 110.522 114.554 0.025 0.000 2.985 263 T HA 0.013 4.365 4.350 0.004 0.000 0.266 263 T C 1.647 176.356 174.700 0.015 0.000 1.076 263 T CA 0.671 62.786 62.100 0.025 0.000 1.135 263 T CB -0.044 68.839 68.868 0.025 0.000 0.890 263 T HN 0.445 nan 8.240 nan 0.000 0.480 264 G N 1.596 110.403 108.800 0.010 0.000 2.155 264 G HA2 -0.280 3.682 3.960 0.004 0.000 0.257 264 G HA3 -0.280 3.682 3.960 0.004 0.000 0.257 264 G C -0.044 174.855 174.900 -0.001 0.000 0.983 264 G CA 0.194 45.297 45.100 0.006 0.000 0.676 264 G HN 0.876 nan 8.290 nan 0.000 0.528 265 N N 0.278 118.974 118.700 -0.005 0.000 2.479 265 N HA 0.566 5.308 4.740 0.004 0.000 0.261 265 N C -0.965 174.532 175.510 -0.021 0.000 0.979 265 N CA -2.396 50.643 53.050 -0.018 0.000 0.930 265 N CB 1.854 40.322 38.487 -0.031 0.000 1.172 265 N HN -0.051 nan 8.380 nan 0.000 0.499 266 P HA -0.058 nan 4.420 nan 0.000 0.220 266 P C 0.135 177.421 177.300 -0.023 0.000 1.148 266 P CA 1.118 64.209 63.100 -0.016 0.000 0.803 266 P CB 0.411 32.104 31.700 -0.011 0.000 0.782 267 E N -0.726 119.450 120.200 -0.039 0.000 2.465 267 E HA 0.065 4.417 4.350 0.004 0.000 0.191 267 E C 0.520 177.061 176.600 -0.099 0.000 1.053 267 E CA -0.334 56.033 56.400 -0.055 0.000 0.869 267 E CB -0.508 29.157 29.700 -0.059 0.000 0.977 267 E HN 0.091 nan 8.360 nan 0.000 0.483 268 V N 2.429 122.290 119.914 -0.089 0.000 2.720 268 V HA -0.084 4.038 4.120 0.004 0.000 0.307 268 V C 0.092 176.135 176.094 -0.086 0.000 1.071 268 V CA 0.472 62.703 62.300 -0.115 0.000 1.199 268 V CB 0.367 32.167 31.823 -0.039 0.000 0.900 268 V HN -0.025 nan 8.190 nan 0.000 0.494 269 K N 5.964 126.281 120.400 -0.138 0.000 2.208 269 K HA 0.445 4.767 4.320 0.004 0.000 0.247 269 K C -0.841 175.860 176.600 0.169 0.000 0.953 269 K CA -0.442 55.849 56.287 0.007 0.000 0.837 269 K CB 2.031 34.540 32.500 0.015 0.000 1.131 269 K HN 0.619 nan 8.250 nan 0.000 0.431 270 F N 2.323 122.263 119.950 -0.016 0.000 2.458 270 F HA 0.475 5.005 4.527 0.006 0.000 0.336 270 F C -1.077 174.643 175.800 -0.133 0.000 1.114 270 F CA -0.901 57.073 58.000 -0.043 0.000 0.987 270 F CB 0.740 39.689 39.000 -0.085 0.000 1.130 270 F HN 0.287 nan 8.300 nan 0.000 0.458 271 L N 5.848 126.368 121.223 -1.172 0.000 2.341 271 L HA 0.539 4.881 4.340 0.004 0.000 0.267 271 L C -1.207 174.682 176.870 -1.635 0.000 1.009 271 L CA -0.901 53.229 54.840 -1.183 0.000 0.819 271 L CB 2.094 43.665 42.059 -0.812 0.000 1.323 271 L HN 0.596 nan 8.230 nan 0.000 0.425 272 H N 0.632 118.938 119.070 -1.273 0.000 3.099 272 H HA 0.120 4.678 4.556 0.003 0.000 0.342 272 H C 0.235 175.267 175.328 -0.493 0.000 1.054 272 H CA -0.936 54.633 56.048 -0.798 0.000 1.328 272 H CB 1.951 31.530 29.762 -0.304 0.000 1.876 272 H HN 0.881 nan 8.280 nan 0.000 0.495 273 C N 3.722 122.992 119.300 -0.049 0.000 2.419 273 C HA 0.244 4.706 4.460 0.004 0.000 0.281 273 C C 1.090 176.201 174.990 0.201 0.000 1.336 273 C CA 0.071 59.173 59.018 0.139 0.000 1.770 273 C CB -1.417 26.495 27.740 0.287 0.000 1.929 273 C HN 0.716 nan 8.230 nan 0.000 0.509 274 L N -1.451 120.012 121.223 0.400 0.000 0.585 274 L HA -0.073 4.270 4.340 0.004 0.000 0.356 274 L C -2.239 174.709 176.870 0.130 0.000 1.004 274 L CA -0.103 54.826 54.840 0.148 0.000 1.223 274 L CB -1.282 40.809 42.059 0.053 0.000 0.012 274 L HN 0.132 nan 8.230 nan 0.000 0.091 275 P HA 0.342 nan 4.420 nan 0.000 0.272 275 P C -0.900 176.255 177.300 -0.242 0.000 1.223 275 P CA -0.183 62.846 63.100 -0.118 0.000 0.784 275 P CB 1.169 32.761 31.700 -0.181 0.000 0.923 276 A N 2.255 124.829 122.820 -0.411 0.000 2.350 276 A HA 0.636 4.958 4.320 0.004 0.000 0.324 276 A C -1.065 176.271 177.584 -0.415 0.000 1.118 276 A CA -0.558 51.158 52.037 -0.535 0.000 0.783 276 A CB 0.544 19.050 19.000 -0.822 0.000 1.236 276 A HN 0.344 nan 8.150 nan 0.000 0.457 277 F N 2.126 122.001 119.950 -0.125 0.000 2.309 277 F HA 0.312 4.840 4.527 0.003 0.000 0.366 277 F C 0.981 176.645 175.800 -0.227 0.000 1.104 277 F CA -0.250 57.621 58.000 -0.215 0.000 1.179 277 F CB 0.517 39.412 39.000 -0.174 0.000 1.437 277 F HN 0.790 nan 8.300 nan 0.000 0.528 278 H N -1.552 117.409 119.070 -0.181 0.000 2.674 278 H HA 0.444 5.002 4.556 0.003 0.000 0.274 278 H C -0.749 174.494 175.328 -0.142 0.000 1.121 278 H CA -0.488 55.434 56.048 -0.210 0.000 1.132 278 H CB 0.256 29.761 29.762 -0.427 0.000 1.606 278 H HN 0.364 nan 8.280 nan 0.000 0.558 279 D N -1.065 119.115 120.400 -0.367 0.000 2.865 279 D HA -0.033 4.609 4.640 0.004 0.000 0.343 279 D C 0.020 176.210 176.300 -0.183 0.000 1.372 279 D CA -0.245 53.619 54.000 -0.227 0.000 0.862 279 D CB -0.057 40.606 40.800 -0.229 0.000 1.425 279 D HN 0.049 nan 8.370 nan 0.000 0.501 280 D N -1.264 119.059 120.400 -0.129 0.000 2.349 280 D HA -0.061 4.581 4.640 0.004 0.000 0.215 280 D C 1.095 177.336 176.300 -0.097 0.000 1.016 280 D CA 0.262 54.200 54.000 -0.103 0.000 0.870 280 D CB -0.121 40.635 40.800 -0.073 0.000 0.917 280 D HN 0.183 nan 8.370 nan 0.000 0.524 281 Q N 0.734 120.463 119.800 -0.118 0.000 2.631 281 Q HA 0.092 4.434 4.340 0.004 0.000 0.220 281 Q C 0.361 176.318 176.000 -0.071 0.000 0.978 281 Q CA 0.794 56.541 55.803 -0.094 0.000 0.961 281 Q CB -1.023 27.648 28.738 -0.111 0.000 0.988 281 Q HN 0.640 nan 8.270 nan 0.000 0.567 282 T N -4.307 110.215 114.554 -0.054 0.000 2.924 282 T HA 0.624 4.976 4.350 0.004 0.000 0.291 282 T C 1.038 175.729 174.700 -0.015 0.000 1.045 282 T CA -0.178 61.925 62.100 0.005 0.000 1.015 282 T CB 0.733 nan 68.868 nan 0.000 1.103 282 T HN 0.068 nan 8.240 nan 0.000 0.496 283 T N 1.028 115.586 114.554 0.006 0.000 2.590 283 T HA 0.161 4.513 4.350 0.004 0.000 0.257 283 T C 1.697 176.357 174.700 -0.068 0.000 1.080 283 T CA 1.887 63.974 62.100 -0.021 0.000 1.180 283 T CB -1.076 nan 68.868 nan 0.000 0.865 283 T HN 0.816 nan 8.240 nan 0.000 0.403 284 L N 0.335 121.519 121.223 -0.065 0.000 2.798 284 L HA 0.482 4.824 4.340 0.004 0.000 0.254 284 L C 1.745 178.318 176.870 -0.494 0.000 1.176 284 L CA 0.171 54.877 54.840 -0.222 0.000 0.991 284 L CB -0.583 41.385 42.059 -0.151 0.000 1.225 284 L HN 0.373 nan 8.230 nan 0.000 0.420 285 G N -0.661 107.951 108.800 -0.312 0.000 2.659 285 G HA2 0.068 4.031 3.960 0.004 0.000 0.197 285 G HA3 0.068 4.031 3.960 0.004 0.000 0.197 285 G C 1.671 176.429 174.900 -0.236 0.000 1.099 285 G CA 0.527 45.407 45.100 -0.368 0.000 0.759 285 G HN 0.257 nan 8.290 nan 0.000 0.715 286 K N 0.861 121.166 120.400 -0.158 0.000 2.062 286 K HA 0.258 4.580 4.320 0.004 0.000 0.205 286 K C 2.534 179.062 176.600 -0.120 0.000 1.051 286 K CA 2.076 58.293 56.287 -0.116 0.000 0.941 286 K CB -1.160 nan 32.500 nan 0.000 0.719 286 K HN 0.554 nan 8.250 nan 0.000 0.440 287 K N 1.322 121.639 120.400 -0.138 0.000 1.965 287 K HA -0.006 4.316 4.320 0.004 0.000 0.214 287 K C 2.387 178.916 176.600 -0.119 0.000 1.046 287 K CA 1.963 58.174 56.287 -0.127 0.000 0.944 287 K CB -1.070 31.351 32.500 -0.131 0.000 0.726 287 K HN 0.523 nan 8.250 nan 0.000 0.441 288 M N 0.410 119.914 119.600 -0.159 0.000 2.331 288 M HA -0.161 4.321 4.480 0.004 0.000 0.260 288 M C 2.572 178.901 176.300 0.048 0.000 1.072 288 M CA 1.615 56.905 55.300 -0.017 0.000 1.065 288 M CB -0.760 31.614 32.600 -0.377 0.000 1.392 288 M HN 0.526 nan 8.290 nan 0.000 0.427 289 A N 0.806 123.589 122.820 -0.062 0.000 1.840 289 A HA -0.062 4.260 4.320 0.004 0.000 0.214 289 A C 2.294 179.879 177.584 0.002 0.000 1.198 289 A CA 2.061 54.084 52.037 -0.024 0.000 0.608 289 A CB -1.057 nan 19.000 nan 0.000 0.839 289 A HN 0.507 nan 8.150 nan 0.000 0.443 290 E N -0.917 119.261 120.200 -0.037 0.000 2.072 290 E HA -0.032 4.320 4.350 0.004 0.000 0.190 290 E C 2.016 178.571 176.600 -0.076 0.000 0.982 290 E CA 2.037 58.409 56.400 -0.046 0.000 0.803 290 E CB -1.358 nan 29.700 nan 0.000 0.755 290 E HN 0.853 nan 8.360 nan 0.000 0.453 291 E N -0.635 119.488 120.200 -0.127 0.000 2.110 291 E HA 0.005 4.357 4.350 0.004 0.000 0.193 291 E C 1.538 177.870 176.600 -0.447 0.000 0.988 291 E CA 1.303 57.519 56.400 -0.308 0.000 0.804 291 E CB -0.568 nan 29.700 nan 0.000 0.745 291 E HN 0.687 nan 8.360 nan 0.000 0.458 292 F N -0.886 119.050 119.950 -0.024 0.000 2.683 292 F HA 0.470 4.999 4.527 0.003 0.000 0.306 292 F C 1.680 177.494 175.800 0.023 0.000 1.102 292 F CA 0.041 58.049 58.000 0.013 0.000 1.244 292 F CB 0.951 39.977 39.000 0.044 0.000 1.029 292 F HN 0.304 nan 8.300 nan 0.000 0.545 293 G N 1.437 110.312 108.800 0.126 0.000 2.305 293 G HA2 -0.266 3.696 3.960 0.004 0.000 0.287 293 G HA3 -0.266 3.696 3.960 0.004 0.000 0.287 293 G C -0.179 174.788 174.900 0.113 0.000 1.036 293 G CA -0.207 44.948 45.100 0.092 0.000 0.887 293 G HN 0.144 nan 8.290 nan 0.000 0.505 294 L N 1.573 122.872 121.223 0.125 0.000 2.314 294 L HA 0.527 4.869 4.340 0.004 0.000 0.275 294 L C 1.135 178.042 176.870 0.062 0.000 1.068 294 L CA 0.264 55.175 54.840 0.118 0.000 0.894 294 L CB -1.033 41.112 42.059 0.144 0.000 1.275 294 L HN 0.565 nan 8.230 nan 0.000 0.432 295 H N 0.218 119.321 119.070 0.055 0.000 2.488 295 H HA 0.570 5.128 4.556 0.004 0.000 0.347 295 H C 1.355 176.703 175.328 0.032 0.000 1.174 295 H CA -0.257 55.809 56.048 0.030 0.000 1.307 295 H CB 1.487 nan 29.762 nan 0.000 1.517 295 H HN 0.798 nan 8.280 nan 0.000 0.554 296 G N -1.122 107.690 108.800 0.019 0.000 2.245 296 G HA2 0.257 4.219 3.960 0.004 0.000 0.264 296 G HA3 0.257 4.219 3.960 0.004 0.000 0.264 296 G C 1.397 176.313 174.900 0.027 0.000 0.985 296 G CA 1.438 46.553 45.100 0.024 0.000 0.625 296 G HN 2.800 nan 8.290 nan 0.000 0.536 297 G N -2.283 106.526 108.800 0.015 0.000 2.361 297 G HA2 0.447 4.409 3.960 0.004 0.000 0.331 297 G HA3 0.447 4.409 3.960 0.004 0.000 0.331 297 G C 0.165 175.065 174.900 0.000 0.000 1.324 297 G CA 0.270 45.374 45.100 0.006 0.000 0.984 297 G HN 0.580 nan 8.290 nan 0.000 0.586 298 M N -0.411 119.153 119.600 -0.059 0.000 2.697 298 M HA 0.202 4.684 4.480 0.004 0.000 0.168 298 M C 2.459 178.504 176.300 -0.424 0.000 1.462 298 M CA 0.593 55.764 55.300 -0.214 0.000 1.395 298 M CB -0.365 32.035 32.600 -0.334 0.000 0.849 298 M HN 0.755 nan 8.290 nan 0.000 0.492 299 E N 0.881 120.638 120.200 -0.739 0.000 2.338 299 E HA -0.030 4.322 4.350 0.004 0.000 0.197 299 E C 0.242 176.862 176.600 0.032 0.000 1.007 299 E CA 0.829 56.907 56.400 -0.537 0.000 0.849 299 E CB 0.094 29.457 29.700 -0.562 0.000 0.774 299 E HN 0.251 nan 8.360 nan 0.000 0.506 300 V N 1.373 121.314 119.914 0.045 0.000 2.932 300 V HA 0.291 4.413 4.120 0.004 0.000 0.307 300 V C -0.663 175.452 176.094 0.036 0.000 1.147 300 V CA -0.216 62.121 62.300 0.062 0.000 0.951 300 V CB 2.165 34.060 31.823 0.119 0.000 1.031 300 V HN 0.346 nan 8.190 nan 0.000 0.426 301 T N 1.029 115.581 114.554 -0.004 0.000 2.904 301 T HA 0.249 4.601 4.350 0.004 0.000 0.290 301 T C 0.761 175.491 174.700 0.050 0.000 1.018 301 T CA 0.484 62.597 62.100 0.022 0.000 1.075 301 T CB 1.129 70.000 68.868 0.006 0.000 0.986 301 T HN 0.799 nan 8.240 nan 0.000 0.523 302 D N 0.071 120.529 120.400 0.097 0.000 2.178 302 D HA -0.157 4.485 4.640 0.004 0.000 0.201 302 D C 1.896 178.265 176.300 0.114 0.000 0.980 302 D CA 1.380 55.484 54.000 0.174 0.000 0.842 302 D CB -0.042 40.864 40.800 0.178 0.000 0.948 302 D HN 0.854 nan 8.370 nan 0.000 0.472 303 E N -0.446 119.786 120.200 0.052 0.000 2.051 303 E HA -0.173 4.179 4.350 0.004 0.000 0.192 303 E C 1.969 178.557 176.600 -0.019 0.000 0.991 303 E CA 1.196 57.609 56.400 0.022 0.000 0.799 303 E CB 0.064 29.768 29.700 0.007 0.000 0.748 303 E HN 0.174 nan 8.360 nan 0.000 0.449 304 V N 0.655 120.519 119.914 -0.083 0.000 2.307 304 V HA -0.204 3.918 4.120 0.004 0.000 0.245 304 V C 2.142 178.089 176.094 -0.246 0.000 1.045 304 V CA 1.839 64.011 62.300 -0.214 0.000 1.024 304 V CB -0.706 30.878 31.823 -0.399 0.000 0.651 304 V HN 0.340 nan 8.190 nan 0.000 0.449 305 F N 1.187 120.921 119.950 -0.360 0.000 2.154 305 F HA -0.198 4.330 4.527 0.002 0.000 0.301 305 F C 2.298 178.006 175.800 -0.155 0.000 1.087 305 F CA 1.826 59.644 58.000 -0.304 0.000 1.274 305 F CB 0.101 38.817 39.000 -0.474 0.000 1.009 305 F HN 0.171 nan 8.300 nan 0.000 0.485 306 E N 0.223 120.463 120.200 0.067 0.000 2.474 306 E HA 0.075 4.427 4.350 0.004 0.000 0.195 306 E C 0.889 177.498 176.600 0.015 0.000 1.039 306 E CA 0.454 56.896 56.400 0.069 0.000 0.881 306 E CB -0.334 29.453 29.700 0.146 0.000 0.970 306 E HN 0.357 nan 8.360 nan 0.000 0.486 307 S N -0.051 115.635 115.700 -0.024 0.000 2.614 307 S HA 0.370 4.842 4.470 0.004 0.000 0.265 307 S C 1.444 176.037 174.600 -0.012 0.000 1.303 307 S CA -0.025 58.164 58.200 -0.017 0.000 1.000 307 S CB 1.722 64.902 63.200 -0.033 0.000 0.935 307 S HN 0.076 nan 8.310 nan 0.000 0.551 308 A N 1.290 124.111 122.820 0.002 0.000 2.024 308 A HA 0.111 4.433 4.320 0.004 0.000 0.220 308 A C 2.255 179.845 177.584 0.009 0.000 1.164 308 A CA 1.687 53.731 52.037 0.011 0.000 0.643 308 A CB -1.525 17.484 19.000 0.015 0.000 0.806 308 A HN 1.354 nan 8.150 nan 0.000 0.451 309 A N -0.880 121.942 122.820 0.004 0.000 2.119 309 A HA 0.209 4.531 4.320 0.004 0.000 0.217 309 A C 1.530 179.129 177.584 0.025 0.000 1.153 309 A CA 0.911 52.957 52.037 0.015 0.000 0.692 309 A CB -0.457 18.557 19.000 0.023 0.000 0.799 309 A HN 0.439 nan 8.150 nan 0.000 0.458 310 S N 0.143 115.842 115.700 -0.000 0.000 2.528 310 S HA 0.429 4.901 4.470 0.004 0.000 0.277 310 S C 0.523 175.044 174.600 -0.131 0.000 1.297 310 S CA -0.172 58.010 58.200 -0.030 0.000 1.052 310 S CB 0.059 63.169 63.200 -0.151 0.000 0.917 310 S HN 0.593 nan 8.310 nan 0.000 0.492 311 I N 3.259 123.697 120.570 -0.221 0.000 3.658 311 I HA 0.251 4.423 4.170 0.004 0.000 0.328 311 I C 0.991 176.911 176.117 -0.328 0.000 1.567 311 I CA -0.516 60.630 61.300 -0.256 0.000 1.078 311 I CB 0.182 37.916 38.000 -0.443 0.000 1.267 311 I HN 0.471 nan 8.210 nan 0.000 0.495 312 V N -1.845 117.758 119.914 -0.518 0.000 2.594 312 V HA -0.148 3.974 4.120 0.004 0.000 0.253 312 V C 1.901 177.616 176.094 -0.630 0.000 1.069 312 V CA 1.599 63.491 62.300 -0.681 0.000 1.082 312 V CB -1.149 30.080 31.823 -0.989 0.000 0.680 312 V HN 0.408 nan 8.190 nan 0.000 0.469 313 F N 0.866 120.733 119.950 -0.138 0.000 2.569 313 F HA 0.206 4.734 4.527 0.002 0.000 0.295 313 F C 2.072 177.854 175.800 -0.030 0.000 1.115 313 F CA 0.750 58.710 58.000 -0.066 0.000 1.450 313 F CB -0.556 38.415 39.000 -0.048 0.000 1.107 313 F HN 0.174 nan 8.300 nan 0.000 0.563 314 D N -0.095 120.358 120.400 0.089 0.000 2.123 314 D HA -0.169 4.473 4.640 0.004 0.000 0.200 314 D C 2.216 178.548 176.300 0.053 0.000 0.976 314 D CA 0.889 54.954 54.000 0.109 0.000 0.831 314 D CB -0.380 40.528 40.800 0.180 0.000 0.974 314 D HN 0.309 nan 8.370 nan 0.000 0.469 315 Q N 0.419 120.194 119.800 -0.041 0.000 2.030 315 Q HA -0.165 4.177 4.340 0.004 0.000 0.204 315 Q C 2.037 178.012 176.000 -0.042 0.000 0.986 315 Q CA 1.745 57.501 55.803 -0.079 0.000 0.843 315 Q CB -0.066 28.554 28.738 -0.197 0.000 0.904 315 Q HN 0.189 nan 8.270 nan 0.000 0.420 316 A N 0.925 123.727 122.820 -0.030 0.000 1.902 316 A HA -0.259 4.063 4.320 0.004 0.000 0.217 316 A C 1.927 179.522 177.584 0.019 0.000 1.181 316 A CA 1.719 53.768 52.037 0.020 0.000 0.623 316 A CB -0.814 18.250 19.000 0.106 0.000 0.818 316 A HN 0.653 nan 8.150 nan 0.000 0.443 317 E N 0.005 120.234 120.200 0.048 0.000 2.085 317 E HA -0.245 4.107 4.350 0.004 0.000 0.194 317 E C 1.300 177.877 176.600 -0.038 0.000 0.994 317 E CA 1.393 57.800 56.400 0.012 0.000 0.801 317 E CB -0.193 29.563 29.700 0.094 0.000 0.743 317 E HN 0.540 nan 8.360 nan 0.000 0.453 318 N N 0.536 119.266 118.700 0.051 0.000 2.585 318 N HA -0.094 4.648 4.740 0.004 0.000 0.188 318 N C 1.446 176.927 175.510 -0.048 0.000 1.102 318 N CA 0.385 53.479 53.050 0.073 0.000 0.920 318 N CB -0.112 38.416 38.487 0.068 0.000 0.963 318 N HN 0.134 nan 8.380 nan 0.000 0.447 319 R N 0.336 120.784 120.500 -0.087 0.000 2.092 319 R HA 0.003 4.345 4.340 0.004 0.000 0.231 319 R C 1.983 178.158 176.300 -0.208 0.000 1.119 319 R CA 0.552 56.581 56.100 -0.118 0.000 0.970 319 R CB -0.533 29.727 30.300 -0.067 0.000 0.864 319 R HN 0.317 nan 8.270 nan 0.000 0.440 320 M N 0.307 119.743 119.600 -0.272 0.000 2.123 320 M HA -0.119 4.363 4.480 0.004 0.000 0.263 320 M C 1.766 177.836 176.300 -0.384 0.000 1.069 320 M CA 1.756 56.834 55.300 -0.370 0.000 1.133 320 M CB -0.565 31.788 32.600 -0.412 0.000 1.356 320 M HN 0.136 nan 8.290 nan 0.000 0.415 321 H N -0.174 118.801 119.070 -0.158 0.000 2.387 321 H HA -0.074 4.484 4.556 0.003 0.000 0.299 321 H C 2.052 177.250 175.328 -0.217 0.000 1.090 321 H CA 2.254 58.204 56.048 -0.162 0.000 1.332 321 H CB -1.072 28.622 29.762 -0.114 0.000 1.386 321 H HN 0.532 nan 8.280 nan 0.000 0.516 322 T N -1.259 113.215 114.554 -0.133 0.000 2.942 322 T HA 0.004 4.356 4.350 0.004 0.000 0.265 322 T C 2.293 176.757 174.700 -0.392 0.000 1.062 322 T CA 0.517 62.477 62.100 -0.233 0.000 1.139 322 T CB -0.463 68.291 68.868 -0.190 0.000 0.883 322 T HN 0.173 nan 8.240 nan 0.000 0.468 323 I N 1.082 121.380 120.570 -0.453 0.000 2.439 323 I HA -0.038 4.134 4.170 0.004 0.000 0.251 323 I C 2.803 178.507 176.117 -0.689 0.000 1.139 323 I CA 1.081 61.958 61.300 -0.706 0.000 1.438 323 I CB -0.207 37.219 38.000 -0.956 0.000 1.085 323 I HN 0.244 nan 8.210 nan 0.000 0.427 324 K N 1.259 121.370 120.400 -0.482 0.000 2.026 324 K HA -0.198 4.125 4.320 0.004 0.000 0.208 324 K C 2.190 178.575 176.600 -0.359 0.000 1.048 324 K CA 1.505 57.569 56.287 -0.371 0.000 0.929 324 K CB -0.114 32.251 32.500 -0.225 0.000 0.713 324 K HN 0.277 nan 8.250 nan 0.000 0.439 325 A N 0.731 123.342 122.820 -0.348 0.000 1.908 325 A HA -0.132 4.190 4.320 0.004 0.000 0.218 325 A C 2.242 179.528 177.584 -0.497 0.000 1.181 325 A CA 1.763 53.584 52.037 -0.359 0.000 0.627 325 A CB -0.719 18.076 19.000 -0.342 0.000 0.818 325 A HN 0.188 nan 8.150 nan 0.000 0.445 326 V N -0.090 119.433 119.914 -0.651 0.000 2.287 326 V HA -0.340 3.782 4.120 0.004 0.000 0.248 326 V C 2.669 178.389 176.094 -0.623 0.000 1.053 326 V CA 2.371 64.191 62.300 -0.799 0.000 1.027 326 V CB -0.691 30.517 31.823 -1.026 0.000 0.646 326 V HN 0.585 nan 8.190 nan 0.000 0.447 327 M N -0.879 118.311 119.600 -0.684 0.000 2.132 327 M HA -0.126 4.356 4.480 0.004 0.000 0.263 327 M C 2.221 178.437 176.300 -0.140 0.000 1.065 327 M CA 1.462 56.456 55.300 -0.509 0.000 1.122 327 M CB -0.457 31.804 32.600 -0.564 0.000 1.365 327 M HN 0.236 nan 8.290 nan 0.000 0.411 328 V N 0.511 120.325 119.914 -0.167 0.000 2.295 328 V HA -0.237 3.885 4.120 0.004 0.000 0.246 328 V C 2.638 178.732 176.094 -0.001 0.000 1.049 328 V CA 2.034 64.299 62.300 -0.057 0.000 1.024 328 V CB -1.201 30.569 31.823 -0.088 0.000 0.648 328 V HN 0.512 nan 8.190 nan 0.000 0.447 329 A N 0.615 123.382 122.820 -0.088 0.000 1.972 329 A HA -0.202 4.120 4.320 0.004 0.000 0.219 329 A C 2.399 180.093 177.584 0.183 0.000 1.169 329 A CA 2.396 54.423 52.037 -0.017 0.000 0.635 329 A CB -0.754 18.057 19.000 -0.315 0.000 0.810 329 A HN 0.649 nan 8.150 nan 0.000 0.446 330 T N -3.294 111.371 114.554 0.185 0.000 3.057 330 T HA 0.279 4.632 4.350 0.004 0.000 0.254 330 T C 1.375 176.228 174.700 0.256 0.000 1.094 330 T CA 0.745 63.033 62.100 0.313 0.000 1.088 330 T CB -0.103 69.072 68.868 0.512 0.000 0.934 330 T HN 0.259 nan 8.240 nan 0.000 0.497 331 L N 1.484 122.868 121.223 0.269 0.000 2.664 331 L HA 0.390 4.732 4.340 0.004 0.000 0.233 331 L C 0.630 177.698 176.870 0.331 0.000 1.113 331 L CA -0.221 54.786 54.840 0.279 0.000 0.896 331 L CB 0.343 42.575 42.059 0.287 0.000 1.163 331 L HN 0.374 nan 8.230 nan 0.000 0.497 332 S N -1.873 114.041 115.700 0.356 0.000 2.579 332 S HA 0.580 5.052 4.470 0.004 0.000 0.272 332 S C -0.751 174.007 174.600 0.264 0.000 1.141 332 S CA -1.086 57.309 58.200 0.325 0.000 0.843 332 S CB 2.580 65.882 63.200 0.168 0.000 1.122 332 S HN -0.199 nan 8.310 nan 0.000 0.468 333 K N 0.000 120.428 120.400 0.047 0.000 2.780 333 K HA 0.000 4.322 4.320 0.004 0.000 0.191 333 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 333 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543