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 2igs_1_F DATA FIRST_RESID 2 DATA SEQUENCE AEINIYQNPG QSLANIYKGF ARQcNPGFVF PEAQTIEAWD IPLRLHPEFI DATA SEQUENCE PGGDISKADQ QYSTLLAQEI ANGVTIGFRX VNEKERVcNV EILPLLTSXA DATA SEQUENCE QNLDRIKARF GSGYLDRFKG SPNVYPTDVG FSTDASGGIS QESGLLVSYG DATA SEQUENCE VNLRTLTPGT WQAXTLPEDI KALVGPGVGL RLDAPNFSDV FNTIKSGLRY DATA SEQUENCE TTAVTLLLAY FAAIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 E N 1.426 121.645 120.200 0.031 0.000 2.351 3 E HA 0.276 4.627 4.350 0.001 0.000 0.236 3 E C -0.259 176.369 176.600 0.048 0.000 1.341 3 E CA 0.264 56.686 56.400 0.036 0.000 1.579 3 E CB -0.539 29.181 29.700 0.033 0.000 1.393 3 E HN 0.571 nan 8.360 nan 0.000 0.438 4 I N -1.715 118.885 120.570 0.051 0.000 3.067 4 I HA 0.539 4.710 4.170 0.001 0.000 0.312 4 I C -0.446 175.712 176.117 0.067 0.000 1.073 4 I CA -1.336 60.003 61.300 0.065 0.000 1.016 4 I CB 2.114 40.155 38.000 0.068 0.000 1.227 4 I HN -0.191 nan 8.210 nan 0.000 0.456 5 N N 1.525 120.277 118.700 0.087 0.000 2.610 5 N HA 0.362 5.103 4.740 0.001 0.000 0.264 5 N C -0.095 175.453 175.510 0.063 0.000 1.348 5 N CA -1.001 52.098 53.050 0.082 0.000 0.819 5 N CB 1.895 40.468 38.487 0.144 0.000 1.521 5 N HN 0.867 nan 8.380 nan 0.000 0.497 6 I N -0.199 120.342 120.570 -0.048 0.000 2.454 6 I HA -0.212 3.959 4.170 0.001 0.000 0.254 6 I C 0.648 176.679 176.117 -0.144 0.000 1.156 6 I CA 1.215 62.420 61.300 -0.159 0.000 1.433 6 I CB -0.014 37.788 38.000 -0.331 0.000 1.082 6 I HN 0.574 nan 8.210 nan 0.000 0.432 7 Y N 0.452 120.776 120.300 0.041 0.000 2.220 7 Y HA -0.173 4.378 4.550 0.002 0.000 0.291 7 Y C 2.554 178.626 175.900 0.288 0.000 1.129 7 Y CA 1.224 59.418 58.100 0.157 0.000 1.161 7 Y CB -0.390 38.162 38.460 0.155 0.000 0.997 7 Y HN 0.196 nan 8.280 nan 0.000 0.522 8 Q N -0.710 119.300 119.800 0.349 0.000 2.373 8 Q HA 0.088 4.428 4.340 0.001 0.000 0.210 8 Q C -0.012 176.116 176.000 0.212 0.000 0.913 8 Q CA 0.482 56.441 55.803 0.259 0.000 0.911 8 Q CB 0.363 29.217 28.738 0.193 0.000 1.040 8 Q HN 0.438 nan 8.270 nan 0.000 0.521 9 N N 1.031 119.842 118.700 0.185 0.000 2.696 9 N HA 0.137 4.878 4.740 0.001 0.000 0.308 9 N C -2.312 173.292 175.510 0.157 0.000 1.915 9 N CA -0.859 52.288 53.050 0.162 0.000 0.906 9 N CB 1.233 39.796 38.487 0.127 0.000 1.284 9 N HN 0.115 nan 8.380 nan 0.000 0.488 10 P HA -0.095 nan 4.420 nan 0.000 0.218 10 P C 1.514 178.937 177.300 0.206 0.000 1.149 10 P CA 1.103 64.270 63.100 0.113 0.000 0.817 10 P CB 0.348 32.133 31.700 0.141 0.000 0.785 11 G N 0.302 109.286 108.800 0.307 0.000 2.404 11 G HA2 -0.257 3.703 3.960 0.001 0.000 0.214 11 G HA3 -0.257 3.703 3.960 0.001 0.000 0.214 11 G C 1.774 176.872 174.900 0.330 0.000 1.189 11 G CA 0.796 46.136 45.100 0.400 0.000 0.789 11 G HN 0.297 nan 8.290 nan 0.000 0.533 12 Q N 0.360 120.298 119.800 0.231 0.000 2.050 12 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 12 Q C 2.812 178.916 176.000 0.173 0.000 0.980 12 Q CA 1.897 57.813 55.803 0.189 0.000 0.840 12 Q CB -0.194 28.627 28.738 0.139 0.000 0.898 12 Q HN 0.418 nan 8.270 nan 0.000 0.424 13 S N 0.471 116.253 115.700 0.137 0.000 2.359 13 S HA -0.180 4.291 4.470 0.001 0.000 0.222 13 S C 1.850 176.522 174.600 0.121 0.000 1.038 13 S CA 1.542 59.792 58.200 0.085 0.000 1.051 13 S CB -0.405 62.809 63.200 0.022 0.000 0.944 13 S HN 0.364 nan 8.310 nan 0.000 0.433 14 L N 1.186 122.516 121.223 0.180 0.000 2.093 14 L HA -0.059 4.282 4.340 0.001 0.000 0.208 14 L C 2.792 179.984 176.870 0.536 0.000 1.085 14 L CA 0.969 55.968 54.840 0.264 0.000 0.755 14 L CB -0.767 41.331 42.059 0.067 0.000 0.904 14 L HN 0.312 nan 8.230 nan 0.000 0.435 15 A N 0.565 123.730 122.820 0.576 0.000 1.927 15 A HA -0.279 4.042 4.320 0.001 0.000 0.220 15 A C 2.079 179.857 177.584 0.325 0.000 1.185 15 A CA 2.314 54.694 52.037 0.572 0.000 0.639 15 A CB -0.670 18.601 19.000 0.450 0.000 0.820 15 A HN 0.445 nan 8.150 nan 0.000 0.451 16 N N -0.054 118.750 118.700 0.173 0.000 2.120 16 N HA -0.093 4.648 4.740 0.001 0.000 0.188 16 N C 1.588 177.042 175.510 -0.094 0.000 1.024 16 N CA 1.593 54.648 53.050 0.009 0.000 0.852 16 N CB -0.466 38.025 38.487 0.008 0.000 1.003 16 N HN 0.599 nan 8.380 nan 0.000 0.424 17 I N -0.475 120.054 120.570 -0.070 0.000 2.226 17 I HA -0.275 3.895 4.170 0.001 0.000 0.245 17 I C 1.579 177.399 176.117 -0.495 0.000 1.100 17 I CA 1.088 62.194 61.300 -0.323 0.000 1.374 17 I CB -0.250 37.583 38.000 -0.278 0.000 1.057 17 I HN 0.100 nan 8.210 nan 0.000 0.413 18 Y N 0.745 120.994 120.300 -0.084 0.000 2.314 18 Y HA -0.180 4.371 4.550 0.001 0.000 0.293 18 Y C 2.536 178.380 175.900 -0.093 0.000 1.129 18 Y CA 1.216 59.401 58.100 0.142 0.000 1.201 18 Y CB -0.330 38.473 38.460 0.572 0.000 0.999 18 Y HN 0.035 nan 8.280 nan 0.000 0.541 19 K N -0.057 120.065 120.400 -0.465 0.000 2.113 19 K HA -0.174 4.146 4.320 0.001 0.000 0.208 19 K C 2.316 178.684 176.600 -0.387 0.000 1.047 19 K CA 1.432 57.138 56.287 -0.969 0.000 0.928 19 K CB -0.553 31.396 32.500 -0.918 0.000 0.716 19 K HN 0.414 nan 8.250 nan 0.000 0.446 20 G N 0.094 108.700 108.800 -0.325 0.000 2.394 20 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 20 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 20 G C 1.156 175.971 174.900 -0.142 0.000 1.165 20 G CA 0.401 45.343 45.100 -0.263 0.000 0.784 20 G HN 0.189 nan 8.290 nan 0.000 0.535 21 F N 1.935 121.806 119.950 -0.131 0.000 2.134 21 F HA 0.048 4.576 4.527 0.001 0.000 0.299 21 F C 3.024 178.784 175.800 -0.065 0.000 1.097 21 F CA 0.435 58.363 58.000 -0.120 0.000 1.264 21 F CB -0.959 37.929 39.000 -0.186 0.000 1.001 21 F HN 0.254 nan 8.300 nan 0.000 0.479 22 A N -0.274 122.643 122.820 0.163 0.000 1.930 22 A HA -0.185 4.136 4.320 0.001 0.000 0.217 22 A C 2.394 180.028 177.584 0.084 0.000 1.175 22 A CA 1.580 53.676 52.037 0.098 0.000 0.627 22 A CB -0.767 18.392 19.000 0.266 0.000 0.815 22 A HN 0.318 nan 8.150 nan 0.000 0.443 23 R N -0.538 120.000 120.500 0.064 0.000 2.075 23 R HA -0.138 4.203 4.340 0.001 0.000 0.232 23 R C 2.343 178.669 176.300 0.042 0.000 1.126 23 R CA 1.509 57.642 56.100 0.054 0.000 0.963 23 R CB -0.299 30.005 30.300 0.007 0.000 0.858 23 R HN 0.657 nan 8.270 nan 0.000 0.435 24 Q N -0.274 119.549 119.800 0.038 0.000 2.112 24 Q HA -0.247 4.094 4.340 0.001 0.000 0.206 24 Q C 2.340 178.355 176.000 0.025 0.000 0.987 24 Q CA 1.934 57.758 55.803 0.035 0.000 0.858 24 Q CB -0.180 28.594 28.738 0.061 0.000 0.905 24 Q HN 0.484 nan 8.270 nan 0.000 0.420 25 c N 0.266 118.878 118.600 0.021 0.000 2.496 25 c HA -0.045 4.526 4.570 0.001 0.000 0.281 25 c C 1.244 175.342 174.090 0.013 0.000 1.250 25 c CA 0.304 56.628 56.329 -0.008 0.000 1.717 25 c CB -0.601 41.873 42.510 -0.061 0.000 2.082 25 c HN 0.451 nan 8.230 nan 0.000 0.472 26 N N -0.857 117.869 118.700 0.043 0.000 2.599 26 N HA 0.261 5.002 4.740 0.001 0.000 0.283 26 N C -2.381 173.212 175.510 0.139 0.000 1.160 26 N CA -1.305 51.800 53.050 0.091 0.000 0.869 26 N CB 1.256 39.816 38.487 0.121 0.000 1.448 26 N HN -0.117 nan 8.380 nan 0.000 0.535 27 P HA -0.012 nan 4.420 nan 0.000 0.220 27 P C 1.041 178.414 177.300 0.121 0.000 1.144 27 P CA 1.084 64.242 63.100 0.097 0.000 0.800 27 P CB 0.216 31.951 31.700 0.059 0.000 0.772 28 G N -1.991 106.885 108.800 0.127 0.000 2.920 28 G HA2 -0.074 3.887 3.960 0.001 0.000 0.208 28 G HA3 -0.074 3.887 3.960 0.001 0.000 0.208 28 G C 0.012 175.004 174.900 0.153 0.000 1.159 28 G CA -0.322 44.846 45.100 0.114 0.000 0.784 28 G HN 0.226 nan 8.290 nan 0.000 0.535 29 F N 2.151 122.139 119.950 0.064 0.000 2.504 29 F HA 0.409 4.936 4.527 0.001 0.000 0.369 29 F C 0.237 176.099 175.800 0.103 0.000 1.082 29 F CA -0.874 57.174 58.000 0.081 0.000 1.216 29 F CB 1.103 40.166 39.000 0.104 0.000 1.108 29 F HN -0.196 nan 8.300 nan 0.000 0.554 30 V N 8.974 128.590 119.914 -0.498 0.000 2.397 30 V HA -0.038 4.083 4.120 0.001 0.000 0.262 30 V C 0.063 175.814 176.094 -0.572 0.000 1.047 30 V CA -0.358 61.718 62.300 -0.373 0.000 1.003 30 V CB -0.648 31.006 31.823 -0.282 0.000 1.037 30 V HN 0.660 nan 8.190 nan 0.000 0.480 31 F N 9.210 129.026 119.950 -0.224 0.000 2.506 31 F HA 0.331 4.858 4.527 0.001 0.000 0.371 31 F C -1.538 174.235 175.800 -0.046 0.000 1.078 31 F CA -2.174 55.839 58.000 0.021 0.000 1.195 31 F CB 1.000 40.112 39.000 0.186 0.000 1.099 31 F HN 0.362 nan 8.300 nan 0.000 0.548 32 P HA 0.088 nan 4.420 nan 0.000 0.244 32 P C -0.040 176.965 177.300 -0.492 0.000 1.769 32 P CA 0.182 63.022 63.100 -0.434 0.000 1.102 32 P CB 0.529 32.006 31.700 -0.371 0.000 1.937 33 E N 2.079 122.166 120.200 -0.189 0.000 2.033 33 E HA -0.229 4.122 4.350 0.001 0.000 0.199 33 E C 2.191 178.788 176.600 -0.004 0.000 1.011 33 E CA 2.361 58.808 56.400 0.078 0.000 0.815 33 E CB -0.555 29.287 29.700 0.237 0.000 0.755 33 E HN 0.416 nan 8.360 nan 0.000 0.451 34 A N 0.566 123.371 122.820 -0.025 0.000 1.877 34 A HA -0.285 4.035 4.320 0.001 0.000 0.216 34 A C 2.119 179.672 177.584 -0.052 0.000 1.186 34 A CA 1.890 53.917 52.037 -0.015 0.000 0.620 34 A CB -0.635 18.358 19.000 -0.013 0.000 0.822 34 A HN 0.167 nan 8.150 nan 0.000 0.443 35 Q N -0.595 119.136 119.800 -0.116 0.000 2.124 35 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 35 Q C 2.142 178.007 176.000 -0.225 0.000 0.977 35 Q CA 2.074 57.787 55.803 -0.150 0.000 0.850 35 Q CB -0.614 28.017 28.738 -0.178 0.000 0.901 35 Q HN 0.671 nan 8.270 nan 0.000 0.429 36 T N 0.582 114.950 114.554 -0.310 0.000 2.737 36 T HA -0.066 4.285 4.350 0.001 0.000 0.265 36 T C 1.814 176.358 174.700 -0.261 0.000 1.038 36 T CA 1.094 62.902 62.100 -0.486 0.000 1.144 36 T CB -0.242 68.310 68.868 -0.527 0.000 0.866 36 T HN 0.165 nan 8.240 nan 0.000 0.434 37 I N 1.074 121.630 120.570 -0.023 0.000 2.163 37 I HA -0.192 3.979 4.170 0.001 0.000 0.243 37 I C 2.736 178.928 176.117 0.124 0.000 1.085 37 I CA 1.516 62.888 61.300 0.120 0.000 1.347 37 I CB -0.378 37.701 38.000 0.132 0.000 1.044 37 I HN 0.305 nan 8.210 nan 0.000 0.408 38 E N 1.151 121.391 120.200 0.067 0.000 2.051 38 E HA -0.265 4.086 4.350 0.001 0.000 0.192 38 E C 2.296 178.975 176.600 0.132 0.000 0.991 38 E CA 1.388 57.853 56.400 0.108 0.000 0.799 38 E CB -0.077 29.680 29.700 0.094 0.000 0.748 38 E HN 0.486 nan 8.360 nan 0.000 0.449 39 A N 0.703 123.536 122.820 0.022 0.000 1.883 39 A HA -0.180 4.141 4.320 0.001 0.000 0.217 39 A C 1.715 179.421 177.584 0.204 0.000 1.186 39 A CA 1.414 53.459 52.037 0.014 0.000 0.624 39 A CB -0.938 17.919 19.000 -0.239 0.000 0.822 39 A HN 0.513 nan 8.150 nan 0.000 0.444 40 W N 0.187 121.574 121.300 0.147 0.000 2.905 40 W HA 0.127 4.788 4.660 0.001 0.000 0.251 40 W C 0.803 177.522 176.519 0.334 0.000 1.305 40 W CA 0.279 57.775 57.345 0.252 0.000 1.465 40 W CB -0.618 28.996 29.460 0.256 0.000 1.122 40 W HN 0.371 nan 8.180 nan 0.000 0.659 41 D N 0.027 120.685 120.400 0.429 0.000 2.317 41 D HA -0.046 4.595 4.640 0.001 0.000 0.211 41 D C 2.214 178.684 176.300 0.284 0.000 0.966 41 D CA 0.603 54.808 54.000 0.342 0.000 0.876 41 D CB -0.135 40.808 40.800 0.239 0.000 0.927 41 D HN 0.132 nan 8.370 nan 0.000 0.519 42 I N 1.460 122.185 120.570 0.257 0.000 2.113 42 I HA -0.271 3.899 4.170 0.001 0.000 0.242 42 I C -0.620 175.583 176.117 0.142 0.000 1.064 42 I CA 1.491 62.896 61.300 0.175 0.000 1.320 42 I CB -1.372 36.714 38.000 0.143 0.000 1.028 42 I HN 0.030 nan 8.210 nan 0.000 0.406 43 P HA -0.172 nan 4.420 nan 0.000 0.218 43 P C 1.748 179.205 177.300 0.262 0.000 1.148 43 P CA 1.189 64.503 63.100 0.356 0.000 0.822 43 P CB 0.054 32.018 31.700 0.441 0.000 0.784 44 L N -0.916 120.474 121.223 0.280 0.000 2.131 44 L HA 0.026 4.367 4.340 0.001 0.000 0.206 44 L C 2.324 179.178 176.870 -0.027 0.000 1.087 44 L CA 1.606 56.521 54.840 0.126 0.000 0.767 44 L CB -0.618 41.581 42.059 0.233 0.000 0.917 44 L HN -0.242 nan 8.230 nan 0.000 0.441 45 R N -0.688 119.814 120.500 0.003 0.000 2.096 45 R HA -0.089 4.252 4.340 0.001 0.000 0.235 45 R C 2.176 178.357 176.300 -0.199 0.000 1.127 45 R CA 1.561 57.617 56.100 -0.074 0.000 0.968 45 R CB -0.441 29.835 30.300 -0.039 0.000 0.861 45 R HN 0.400 nan 8.270 nan 0.000 0.440 46 L N -0.653 120.414 121.223 -0.260 0.000 2.141 46 L HA -0.118 4.223 4.340 0.001 0.000 0.209 46 L C 0.747 177.131 176.870 -0.810 0.000 1.094 46 L CA 0.993 55.529 54.840 -0.506 0.000 0.763 46 L CB -0.104 41.591 42.059 -0.606 0.000 0.908 46 L HN 0.211 nan 8.230 nan 0.000 0.437 47 H N -0.552 118.187 119.070 -0.553 0.000 2.380 47 H HA 0.192 4.748 4.556 0.001 0.000 0.231 47 H C -1.728 173.180 175.328 -0.700 0.000 1.415 47 H CA -1.450 54.099 56.048 -0.832 0.000 1.433 47 H CB 0.796 29.538 29.762 -1.700 0.000 1.544 47 H HN 0.037 nan 8.280 nan 0.000 0.503 48 P HA -0.137 nan 4.420 nan 0.000 0.225 48 P C 0.651 177.889 177.300 -0.104 0.000 1.148 48 P CA 0.914 63.916 63.100 -0.164 0.000 0.779 48 P CB 0.371 32.000 31.700 -0.119 0.000 0.780 49 E N -1.389 118.734 120.200 -0.129 0.000 2.516 49 E HA -0.061 4.290 4.350 0.001 0.000 0.199 49 E C 1.359 178.034 176.600 0.126 0.000 1.069 49 E CA 0.413 56.807 56.400 -0.009 0.000 0.876 49 E CB -1.104 28.598 29.700 0.004 0.000 0.843 49 E HN 0.170 nan 8.360 nan 0.000 0.530 50 F N 0.841 120.769 119.950 -0.037 0.000 2.202 50 F HA -0.045 4.482 4.527 0.001 0.000 0.301 50 F C 0.841 176.657 175.800 0.026 0.000 1.082 50 F CA 0.380 58.333 58.000 -0.078 0.000 1.313 50 F CB -0.022 38.683 39.000 -0.492 0.000 1.024 50 F HN 0.028 nan 8.300 nan 0.000 0.495 51 I N 2.519 123.211 120.570 0.204 0.000 2.621 51 I HA 0.216 4.386 4.170 0.001 0.000 0.276 51 I C -2.517 173.654 176.117 0.090 0.000 1.118 51 I CA -2.610 58.782 61.300 0.153 0.000 1.159 51 I CB 0.254 38.353 38.000 0.166 0.000 1.357 51 I HN -0.254 nan 8.210 nan 0.000 0.513 52 P HA 0.149 nan 4.420 nan 0.000 0.271 52 P C 0.936 178.256 177.300 0.035 0.000 1.233 52 P CA 0.541 63.672 63.100 0.051 0.000 0.764 52 P CB 0.773 32.506 31.700 0.054 0.000 0.825 53 G N 3.282 112.096 108.800 0.025 0.000 2.179 53 G HA2 -0.149 3.812 3.960 0.001 0.000 0.257 53 G HA3 -0.149 3.812 3.960 0.001 0.000 0.257 53 G C 0.813 175.726 174.900 0.023 0.000 1.010 53 G CA 0.487 45.599 45.100 0.019 0.000 0.736 53 G HN 1.010 nan 8.290 nan 0.000 0.513 54 G N -0.912 107.907 108.800 0.032 0.000 2.160 54 G HA2 -0.176 3.784 3.960 0.001 0.000 0.251 54 G HA3 -0.176 3.784 3.960 0.001 0.000 0.251 54 G C 0.024 174.944 174.900 0.034 0.000 1.008 54 G CA 0.970 46.093 45.100 0.040 0.000 0.724 54 G HN 1.397 nan 8.290 nan 0.000 0.514 55 D N 0.299 120.714 120.400 0.025 0.000 2.454 55 D HA 0.424 5.064 4.640 0.001 0.000 0.225 55 D C 1.975 178.263 176.300 -0.020 0.000 1.081 55 D CA -0.487 53.516 54.000 0.005 0.000 0.864 55 D CB -0.031 40.772 40.800 0.005 0.000 1.040 55 D HN 0.430 nan 8.370 nan 0.000 0.517 56 I N 1.176 121.714 120.570 -0.054 0.000 2.567 56 I HA -0.140 4.030 4.170 0.001 0.000 0.257 56 I C 1.681 177.652 176.117 -0.244 0.000 1.184 56 I CA 0.881 62.071 61.300 -0.183 0.000 1.451 56 I CB -0.350 37.499 38.000 -0.251 0.000 1.089 56 I HN 0.218 nan 8.210 nan 0.000 0.441 57 S N 1.086 116.707 115.700 -0.132 0.000 2.474 57 S HA -0.070 4.400 4.470 0.001 0.000 0.235 57 S C 1.703 176.259 174.600 -0.074 0.000 0.997 57 S CA 0.684 58.822 58.200 -0.103 0.000 0.949 57 S CB -0.431 62.736 63.200 -0.055 0.000 0.766 57 S HN 0.627 nan 8.310 nan 0.000 0.517 58 K N 1.104 121.472 120.400 -0.053 0.000 2.373 58 K HA 0.446 4.767 4.320 0.001 0.000 0.202 58 K C 0.432 177.040 176.600 0.014 0.000 1.025 58 K CA 0.144 56.426 56.287 -0.010 0.000 1.115 58 K CB 0.514 33.022 32.500 0.012 0.000 0.858 58 K HN 0.451 nan 8.250 nan 0.000 0.525 59 A N 2.335 125.140 122.820 -0.025 0.000 2.587 59 A HA -0.116 4.204 4.320 0.001 0.000 0.235 59 A C -0.210 177.447 177.584 0.122 0.000 1.044 59 A CA 0.124 52.199 52.037 0.063 0.000 0.754 59 A CB -0.172 18.791 19.000 -0.062 0.000 0.968 59 A HN 0.388 nan 8.150 nan 0.000 0.509 60 D N 1.735 122.261 120.400 0.210 0.000 2.531 60 D HA -0.041 4.600 4.640 0.001 0.000 0.239 60 D C 1.336 177.705 176.300 0.116 0.000 1.144 60 D CA 0.486 54.591 54.000 0.175 0.000 0.869 60 D CB 0.634 41.559 40.800 0.208 0.000 1.160 60 D HN 0.575 nan 8.370 nan 0.000 0.484 61 Q N 3.010 122.843 119.800 0.057 0.000 2.077 61 Q HA -0.308 4.033 4.340 0.001 0.000 0.206 61 Q C 1.426 177.384 176.000 -0.070 0.000 0.989 61 Q CA 1.841 57.645 55.803 0.001 0.000 0.853 61 Q CB 0.009 28.741 28.738 -0.009 0.000 0.907 61 Q HN 0.766 nan 8.270 nan 0.000 0.418 62 Q N -1.038 118.677 119.800 -0.142 0.000 2.119 62 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 62 Q C 1.986 177.769 176.000 -0.361 0.000 0.972 62 Q CA 1.369 56.945 55.803 -0.378 0.000 0.847 62 Q CB -0.279 27.977 28.738 -0.802 0.000 0.903 62 Q HN 0.435 nan 8.270 nan 0.000 0.433 63 Y N 1.516 121.578 120.300 -0.397 0.000 2.097 63 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 63 Y C 2.353 178.163 175.900 -0.151 0.000 1.152 63 Y CA 1.793 59.694 58.100 -0.333 0.000 1.136 63 Y CB -0.458 37.670 38.460 -0.554 0.000 0.975 63 Y HN -0.025 nan 8.280 nan 0.000 0.498 64 S N -0.650 114.927 115.700 -0.205 0.000 2.368 64 S HA -0.209 4.262 4.470 0.001 0.000 0.225 64 S C 1.951 176.421 174.600 -0.216 0.000 1.030 64 S CA 1.737 59.825 58.200 -0.187 0.000 0.999 64 S CB -0.785 62.461 63.200 0.077 0.000 0.844 64 S HN 0.591 nan 8.310 nan 0.000 0.459 65 T N 2.815 117.266 114.554 -0.171 0.000 2.684 65 T HA -0.044 4.306 4.350 0.001 0.000 0.267 65 T C 1.685 176.275 174.700 -0.184 0.000 1.036 65 T CA 0.942 62.946 62.100 -0.159 0.000 1.148 65 T CB -0.421 68.360 68.868 -0.145 0.000 0.863 65 T HN 0.093 nan 8.240 nan 0.000 0.436 66 L N 0.770 121.871 121.223 -0.203 0.000 2.043 66 L HA -0.032 4.308 4.340 0.001 0.000 0.212 66 L C 2.315 179.026 176.870 -0.265 0.000 1.075 66 L CA 1.490 56.232 54.840 -0.163 0.000 0.752 66 L CB -1.163 40.876 42.059 -0.034 0.000 0.891 66 L HN 0.321 nan 8.230 nan 0.000 0.432 67 L N -1.586 119.387 121.223 -0.418 0.000 2.056 67 L HA -0.144 4.197 4.340 0.001 0.000 0.207 67 L C 2.657 179.324 176.870 -0.339 0.000 1.078 67 L CA 1.048 55.588 54.840 -0.500 0.000 0.749 67 L CB -0.891 40.753 42.059 -0.692 0.000 0.901 67 L HN 0.233 nan 8.230 nan 0.000 0.433 68 A N -0.168 122.492 122.820 -0.267 0.000 1.917 68 A HA -0.256 4.065 4.320 0.001 0.000 0.219 68 A C 2.259 179.762 177.584 -0.136 0.000 1.182 68 A CA 1.664 53.597 52.037 -0.175 0.000 0.633 68 A CB -0.511 18.412 19.000 -0.129 0.000 0.819 68 A HN 0.495 nan 8.150 nan 0.000 0.448 69 Q N -1.190 118.530 119.800 -0.134 0.000 2.167 69 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 69 Q C 1.914 177.861 176.000 -0.088 0.000 0.970 69 Q CA 1.442 57.188 55.803 -0.096 0.000 0.855 69 Q CB -0.184 28.502 28.738 -0.087 0.000 0.911 69 Q HN 0.666 nan 8.270 nan 0.000 0.438 70 E N 1.024 121.145 120.200 -0.132 0.000 2.107 70 E HA -0.039 4.312 4.350 0.001 0.000 0.191 70 E C 1.839 178.396 176.600 -0.073 0.000 0.982 70 E CA 0.576 56.903 56.400 -0.122 0.000 0.809 70 E CB -0.117 29.439 29.700 -0.241 0.000 0.756 70 E HN 0.300 nan 8.360 nan 0.000 0.459 71 I N 0.206 120.714 120.570 -0.104 0.000 2.142 71 I HA -0.291 3.879 4.170 0.001 0.000 0.240 71 I C 2.288 178.392 176.117 -0.021 0.000 1.078 71 I CA 1.182 62.441 61.300 -0.068 0.000 1.343 71 I CB -0.391 37.548 38.000 -0.101 0.000 1.046 71 I HN 0.100 nan 8.210 nan 0.000 0.405 72 A N 0.743 123.544 122.820 -0.032 0.000 1.940 72 A HA -0.302 4.019 4.320 0.001 0.000 0.219 72 A C 2.029 179.621 177.584 0.013 0.000 1.176 72 A CA 2.546 54.576 52.037 -0.010 0.000 0.631 72 A CB -0.990 17.992 19.000 -0.030 0.000 0.814 72 A HN 0.536 nan 8.150 nan 0.000 0.446 73 N N -0.377 118.329 118.700 0.011 0.000 2.216 73 N HA -0.020 4.721 4.740 0.001 0.000 0.183 73 N C 1.747 177.293 175.510 0.060 0.000 1.017 73 N CA 1.688 54.755 53.050 0.029 0.000 0.861 73 N CB -0.503 38.002 38.487 0.031 0.000 0.986 73 N HN 0.290 nan 8.380 nan 0.000 0.428 74 G N 0.027 108.890 108.800 0.104 0.000 2.418 74 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 74 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 74 G C 1.542 176.573 174.900 0.218 0.000 1.158 74 G CA 1.109 46.336 45.100 0.212 0.000 0.771 74 G HN 0.231 nan 8.290 nan 0.000 0.545 75 V N 1.700 121.699 119.914 0.143 0.000 2.287 75 V HA -0.235 3.886 4.120 0.001 0.000 0.248 75 V C 3.351 179.604 176.094 0.265 0.000 1.053 75 V CA 2.583 64.994 62.300 0.185 0.000 1.027 75 V CB -1.159 30.765 31.823 0.168 0.000 0.646 75 V HN 0.679 nan 8.190 nan 0.000 0.447 76 T N -1.606 113.042 114.554 0.156 0.000 2.904 76 T HA -0.086 4.264 4.350 0.001 0.000 0.267 76 T C 1.831 176.578 174.700 0.078 0.000 1.059 76 T CA 1.455 63.636 62.100 0.136 0.000 1.137 76 T CB -0.478 68.402 68.868 0.021 0.000 0.879 76 T HN 0.382 nan 8.240 nan 0.000 0.467 77 I N 1.863 122.395 120.570 -0.063 0.000 2.226 77 I HA -0.022 4.148 4.170 0.001 0.000 0.245 77 I C 3.041 178.976 176.117 -0.303 0.000 1.100 77 I CA 1.311 62.428 61.300 -0.305 0.000 1.374 77 I CB -0.874 36.702 38.000 -0.706 0.000 1.057 77 I HN 0.461 nan 8.210 nan 0.000 0.413 78 G N 0.691 109.420 108.800 -0.118 0.000 2.476 78 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 78 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 78 G C 1.521 176.341 174.900 -0.134 0.000 1.164 78 G CA 0.843 45.917 45.100 -0.043 0.000 0.768 78 G HN 0.260 nan 8.290 nan 0.000 0.560 79 F N 0.909 120.829 119.950 -0.050 0.000 2.146 79 F HA 0.164 4.691 4.527 0.001 0.000 0.298 79 F C 2.262 178.025 175.800 -0.061 0.000 1.096 79 F CA 0.759 58.732 58.000 -0.045 0.000 1.275 79 F CB -0.034 38.943 39.000 -0.038 0.000 1.008 79 F HN -0.073 nan 8.300 nan 0.000 0.480 83 N N 0.561 119.259 118.700 -0.003 0.000 2.482 83 N HA 0.106 4.846 4.740 0.001 0.000 0.179 83 N C 0.914 176.418 175.510 -0.010 0.000 1.039 83 N CA 0.779 53.828 53.050 -0.002 0.000 0.884 83 N CB 0.469 38.960 38.487 0.005 0.000 1.113 83 N HN 0.578 nan 8.380 nan 0.000 0.440 84 E N 1.138 121.328 120.200 -0.017 0.000 2.405 84 E HA 0.083 4.433 4.350 0.001 0.000 0.214 84 E C 1.003 177.582 176.600 -0.034 0.000 1.101 84 E CA -0.141 56.245 56.400 -0.023 0.000 1.254 84 E CB 0.618 30.303 29.700 -0.025 0.000 1.240 84 E HN 0.233 nan 8.360 nan 0.000 0.439 85 K N 1.613 121.994 120.400 -0.032 0.000 2.032 85 K HA -0.259 4.062 4.320 0.001 0.000 0.209 85 K C 1.546 178.126 176.600 -0.033 0.000 1.048 85 K CA 2.069 58.334 56.287 -0.037 0.000 0.927 85 K CB 0.206 32.690 32.500 -0.028 0.000 0.712 85 K HN 0.100 nan 8.250 nan 0.000 0.441 86 E N 0.622 120.808 120.200 -0.022 0.000 2.068 86 E HA -0.283 4.068 4.350 0.001 0.000 0.207 86 E C 2.152 178.740 176.600 -0.021 0.000 1.032 86 E CA 1.801 58.191 56.400 -0.017 0.000 0.839 86 E CB -0.458 29.235 29.700 -0.011 0.000 0.758 86 E HN 0.288 nan 8.360 nan 0.000 0.457 87 R N 0.473 120.959 120.500 -0.022 0.000 2.062 87 R HA -0.046 4.294 4.340 0.001 0.000 0.229 87 R C 2.404 178.686 176.300 -0.030 0.000 1.128 87 R CA 1.271 57.359 56.100 -0.021 0.000 0.960 87 R CB -0.274 30.015 30.300 -0.018 0.000 0.855 87 R HN 0.181 nan 8.270 nan 0.000 0.432 88 V N 0.361 120.246 119.914 -0.048 0.000 2.282 88 V HA -0.389 3.731 4.120 0.001 0.000 0.249 88 V C 2.458 178.514 176.094 -0.064 0.000 1.057 88 V CA 1.950 64.206 62.300 -0.074 0.000 1.032 88 V CB -0.422 31.327 31.823 -0.123 0.000 0.645 88 V HN 0.544 nan 8.190 nan 0.000 0.447 89 c N 0.191 118.755 118.600 -0.060 0.000 2.489 89 c HA -0.030 4.540 4.570 0.001 0.000 0.279 89 c C 2.372 176.428 174.090 -0.058 0.000 1.266 89 c CA 0.836 57.126 56.329 -0.064 0.000 1.707 89 c CB -1.145 41.330 42.510 -0.059 0.000 2.059 89 c HN 0.646 nan 8.230 nan 0.000 0.481 90 N N 0.335 119.014 118.700 -0.035 0.000 2.299 90 N HA 0.085 4.825 4.740 0.001 0.000 0.187 90 N C 1.228 176.733 175.510 -0.008 0.000 1.099 90 N CA 0.507 53.545 53.050 -0.020 0.000 0.867 90 N CB 0.279 38.760 38.487 -0.010 0.000 0.974 90 N HN 0.364 nan 8.380 nan 0.000 0.477 91 V N 0.420 120.330 119.914 -0.007 0.000 3.013 91 V HA 0.114 4.235 4.120 0.001 0.000 0.238 91 V C 1.652 177.754 176.094 0.012 0.000 1.161 91 V CA 0.818 63.120 62.300 0.002 0.000 1.170 91 V CB 0.232 32.056 31.823 0.002 0.000 0.917 91 V HN 0.085 nan 8.190 nan 0.000 0.478 92 E N 0.145 120.352 120.200 0.012 0.000 2.110 92 E HA 0.156 4.507 4.350 0.001 0.000 0.193 92 E C 2.035 178.678 176.600 0.072 0.000 0.950 92 E CA 0.773 57.195 56.400 0.036 0.000 0.840 92 E CB 0.243 29.956 29.700 0.021 0.000 0.809 92 E HN 0.420 nan 8.360 nan 0.000 0.465 93 I N 0.993 121.600 120.570 0.061 0.000 2.522 93 I HA -0.119 4.052 4.170 0.001 0.000 0.240 93 I C 2.351 178.509 176.117 0.068 0.000 1.078 93 I CA 0.540 61.919 61.300 0.133 0.000 1.422 93 I CB -0.147 37.940 38.000 0.144 0.000 1.188 93 I HN 0.036 nan 8.210 nan 0.000 0.442 94 L N 0.930 122.110 121.223 -0.072 0.000 2.046 94 L HA -0.125 4.215 4.340 0.001 0.000 0.208 94 L C -0.378 176.496 176.870 0.007 0.000 1.077 94 L CA 1.577 56.293 54.840 -0.206 0.000 0.747 94 L CB -2.128 39.660 42.059 -0.452 0.000 0.896 94 L HN 0.186 nan 8.230 nan 0.000 0.432 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 1.949 179.279 177.300 0.050 0.000 1.150 95 P CA 1.276 64.403 63.100 0.045 0.000 0.832 95 P CB 0.092 31.808 31.700 0.027 0.000 0.787 96 L N -1.161 120.100 121.223 0.064 0.000 2.017 96 L HA -0.170 4.171 4.340 0.001 0.000 0.208 96 L C 2.227 179.118 176.870 0.036 0.000 1.073 96 L CA 1.624 56.508 54.840 0.073 0.000 0.745 96 L CB -0.692 41.448 42.059 0.134 0.000 0.894 96 L HN -0.102 nan 8.230 nan 0.000 0.432 97 L N -1.050 120.207 121.223 0.057 0.000 2.027 97 L HA -0.207 4.134 4.340 0.001 0.000 0.206 97 L C 2.519 179.385 176.870 -0.006 0.000 1.074 97 L CA 1.777 56.614 54.840 -0.004 0.000 0.745 97 L CB -0.989 41.138 42.059 0.114 0.000 0.898 97 L HN 0.282 nan 8.230 nan 0.000 0.433 98 T N -0.421 114.196 114.554 0.104 0.000 2.684 98 T HA -0.161 4.189 4.350 0.001 0.000 0.267 98 T C 1.292 175.989 174.700 -0.006 0.000 1.036 98 T CA 1.265 63.406 62.100 0.068 0.000 1.148 98 T CB -0.257 68.686 68.868 0.125 0.000 0.863 98 T HN 0.498 nan 8.240 nan 0.000 0.436 102 Q N 0.743 120.498 119.800 -0.076 0.000 2.084 102 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 102 Q C 1.632 177.603 176.000 -0.048 0.000 0.978 102 Q CA 1.700 57.467 55.803 -0.059 0.000 0.844 102 Q CB -0.133 28.577 28.738 -0.046 0.000 0.898 102 Q HN 0.673 nan 8.270 nan 0.000 0.426 103 N N 0.686 119.365 118.700 -0.034 0.000 2.106 103 N HA -0.128 4.613 4.740 0.001 0.000 0.188 103 N C 1.725 177.231 175.510 -0.007 0.000 1.029 103 N CA 0.767 53.816 53.050 -0.002 0.000 0.848 103 N CB -0.303 38.203 38.487 0.031 0.000 1.007 103 N HN 0.198 nan 8.380 nan 0.000 0.423 104 L N 1.438 122.635 121.223 -0.043 0.000 2.042 104 L HA -0.194 4.147 4.340 0.001 0.000 0.210 104 L C 1.089 177.876 176.870 -0.139 0.000 1.076 104 L CA 1.767 56.549 54.840 -0.097 0.000 0.749 104 L CB -0.351 41.641 42.059 -0.113 0.000 0.893 104 L HN 0.081 nan 8.230 nan 0.000 0.432 105 D N -0.737 119.600 120.400 -0.105 0.000 2.183 105 D HA -0.191 4.450 4.640 0.001 0.000 0.203 105 D C 2.139 178.383 176.300 -0.093 0.000 0.969 105 D CA 0.820 54.759 54.000 -0.101 0.000 0.842 105 D CB -0.065 40.685 40.800 -0.083 0.000 0.957 105 D HN 0.293 nan 8.370 nan 0.000 0.484 106 R N 0.595 121.051 120.500 -0.074 0.000 2.081 106 R HA -0.055 4.286 4.340 0.001 0.000 0.235 106 R C 2.276 178.529 176.300 -0.078 0.000 1.131 106 R CA 0.896 56.955 56.100 -0.068 0.000 0.960 106 R CB -0.246 30.030 30.300 -0.040 0.000 0.856 106 R HN 0.125 nan 8.270 nan 0.000 0.436 107 I N 0.581 121.127 120.570 -0.040 0.000 2.252 107 I HA -0.229 3.942 4.170 0.001 0.000 0.245 107 I C 2.086 178.177 176.117 -0.043 0.000 1.102 107 I CA 1.381 62.702 61.300 0.034 0.000 1.385 107 I CB -0.098 37.956 38.000 0.089 0.000 1.064 107 I HN 0.171 nan 8.210 nan 0.000 0.414 108 K N 0.792 121.083 120.400 -0.180 0.000 2.097 108 K HA -0.055 4.266 4.320 0.001 0.000 0.205 108 K C 2.206 178.767 176.600 -0.065 0.000 1.050 108 K CA 1.282 57.487 56.287 -0.136 0.000 0.938 108 K CB -0.206 32.191 32.500 -0.171 0.000 0.718 108 K HN 0.270 nan 8.250 nan 0.000 0.442 109 A N 1.307 124.068 122.820 -0.098 0.000 1.969 109 A HA -0.155 4.166 4.320 0.001 0.000 0.218 109 A C 2.074 179.564 177.584 -0.157 0.000 1.169 109 A CA 1.384 53.359 52.037 -0.102 0.000 0.635 109 A CB -0.290 18.650 19.000 -0.100 0.000 0.810 109 A HN 0.176 nan 8.150 nan 0.000 0.445 110 R N -2.350 117.988 120.500 -0.270 0.000 2.100 110 R HA 0.095 4.436 4.340 0.001 0.000 0.220 110 R C 0.759 176.682 176.300 -0.629 0.000 1.091 110 R CA 1.291 57.063 56.100 -0.545 0.000 0.986 110 R CB -0.056 29.723 30.300 -0.868 0.000 0.888 110 R HN 0.478 nan 8.270 nan 0.000 0.444 111 F N -0.970 118.971 119.950 -0.014 0.000 2.746 111 F HA 0.443 4.971 4.527 0.001 0.000 0.313 111 F C 1.085 176.896 175.800 0.018 0.000 1.095 111 F CA 0.338 58.336 58.000 -0.004 0.000 1.224 111 F CB 0.810 39.804 39.000 -0.010 0.000 1.060 111 F HN 0.223 nan 8.300 nan 0.000 0.584 112 G N 0.977 109.871 108.800 0.157 0.000 2.632 112 G HA2 -0.294 3.667 3.960 0.001 0.000 0.224 112 G HA3 -0.294 3.667 3.960 0.001 0.000 0.224 112 G C 1.003 176.028 174.900 0.207 0.000 1.341 112 G CA 0.085 45.259 45.100 0.123 0.000 0.880 112 G HN 0.461 nan 8.290 nan 0.000 0.566 113 S N -0.854 114.932 115.700 0.143 0.000 2.447 113 S HA 0.183 4.653 4.470 0.001 0.000 0.233 113 S C 2.179 176.807 174.600 0.045 0.000 1.006 113 S CA 1.735 60.023 58.200 0.146 0.000 0.957 113 S CB -0.099 63.142 63.200 0.067 0.000 0.773 113 S HN 2.136 nan 8.310 nan 0.000 0.507 114 G N 0.731 109.537 108.800 0.010 0.000 3.314 114 G HA2 0.191 4.152 3.960 0.001 0.000 0.238 114 G HA3 0.191 4.152 3.960 0.001 0.000 0.238 114 G C 0.816 175.603 174.900 -0.189 0.000 1.184 114 G CA 0.043 45.074 45.100 -0.116 0.000 0.806 114 G HN 0.764 nan 8.290 nan 0.000 0.536 115 Y N -0.422 119.807 120.300 -0.118 0.000 2.283 115 Y HA -0.143 4.408 4.550 0.001 0.000 0.285 115 Y C 2.043 177.606 175.900 -0.562 0.000 1.176 115 Y CA 0.655 58.604 58.100 -0.252 0.000 1.229 115 Y CB -0.373 38.039 38.460 -0.078 0.000 0.975 115 Y HN 0.139 nan 8.280 nan 0.000 0.537 116 L N 0.438 121.146 121.223 -0.859 0.000 2.261 116 L HA -0.201 4.139 4.340 0.001 0.000 0.216 116 L C 1.670 178.199 176.870 -0.569 0.000 1.114 116 L CA 1.401 55.826 54.840 -0.691 0.000 0.777 116 L CB -0.546 41.196 42.059 -0.528 0.000 0.910 116 L HN 0.285 nan 8.230 nan 0.000 0.440 117 D N -0.294 119.807 120.400 -0.497 0.000 2.219 117 D HA -0.122 4.519 4.640 0.001 0.000 0.205 117 D C 2.144 178.168 176.300 -0.460 0.000 0.970 117 D CA 0.617 54.385 54.000 -0.387 0.000 0.851 117 D CB 0.063 40.693 40.800 -0.283 0.000 0.943 117 D HN 0.076 nan 8.370 nan 0.000 0.488 118 R N -0.192 119.865 120.500 -0.739 0.000 2.285 118 R HA -0.031 4.310 4.340 0.001 0.000 0.213 118 R C 0.908 176.733 176.300 -0.793 0.000 1.068 118 R CA 0.320 55.917 56.100 -0.840 0.000 1.004 118 R CB -0.369 29.192 30.300 -1.232 0.000 0.873 118 R HN 0.288 nan 8.270 nan 0.000 0.467 119 F N 0.359 120.028 119.950 -0.468 0.000 2.727 119 F HA 0.267 4.795 4.527 0.001 0.000 0.302 119 F C 0.746 176.423 175.800 -0.205 0.000 1.097 119 F CA -0.471 57.322 58.000 -0.344 0.000 1.330 119 F CB -0.067 38.760 39.000 -0.289 0.000 1.084 119 F HN -0.271 nan 8.300 nan 0.000 0.578 120 K N -0.681 119.672 120.400 -0.079 0.000 2.109 120 K HA 0.551 4.871 4.320 0.001 0.000 0.243 120 K C 1.231 177.829 176.600 -0.004 0.000 1.006 120 K CA 0.033 56.268 56.287 -0.087 0.000 0.917 120 K CB 0.730 33.137 32.500 -0.155 0.000 1.081 120 K HN 0.086 nan 8.250 nan 0.000 0.468 121 G N 0.584 109.384 108.800 0.001 0.000 2.168 121 G HA2 -0.302 3.659 3.960 0.001 0.000 0.263 121 G HA3 -0.302 3.659 3.960 0.001 0.000 0.263 121 G C 0.152 175.102 174.900 0.084 0.000 0.977 121 G CA 0.738 45.858 45.100 0.034 0.000 0.659 121 G HN 0.659 nan 8.290 nan 0.000 0.533 122 S N -0.194 115.582 115.700 0.127 0.000 2.669 122 S HA 0.705 5.175 4.470 0.001 0.000 0.270 122 S C -0.752 173.929 174.600 0.135 0.000 1.225 122 S CA -0.419 57.868 58.200 0.145 0.000 0.991 122 S CB 2.015 65.327 63.200 0.187 0.000 0.987 122 S HN 0.045 nan 8.310 nan 0.000 0.552 123 P HA 0.244 nan 4.420 nan 0.000 0.249 123 P C -0.704 176.673 177.300 0.128 0.000 1.229 123 P CA -0.068 63.102 63.100 0.117 0.000 0.788 123 P CB -0.262 31.506 31.700 0.114 0.000 1.072 124 N N 0.155 118.947 118.700 0.154 0.000 2.422 124 N HA 0.068 4.808 4.740 0.001 0.000 0.264 124 N C 1.156 176.799 175.510 0.222 0.000 1.063 124 N CA -0.169 52.973 53.050 0.155 0.000 0.959 124 N CB 1.555 40.112 38.487 0.117 0.000 1.087 124 N HN -0.225 nan 8.380 nan 0.000 0.483 125 V N 2.237 122.186 119.914 0.058 0.000 2.725 125 V HA 0.023 4.144 4.120 0.001 0.000 0.247 125 V C -0.029 175.906 176.094 -0.265 0.000 1.058 125 V CA 1.062 63.214 62.300 -0.247 0.000 1.080 125 V CB -0.420 31.063 31.823 -0.567 0.000 0.713 125 V HN 0.511 nan 8.190 nan 0.000 0.465 126 Y N 0.490 120.899 120.300 0.182 0.000 2.387 126 Y HA 0.396 4.946 4.550 0.001 0.000 0.330 126 Y C -1.345 174.397 175.900 -0.263 0.000 1.133 126 Y CA -2.658 55.505 58.100 0.105 0.000 1.152 126 Y CB 0.551 39.032 38.460 0.034 0.000 1.215 126 Y HN -0.088 nan 8.280 nan 0.000 0.466 127 P HA -0.105 nan 4.420 nan 0.000 0.223 127 P C 0.853 177.936 177.300 -0.361 0.000 1.151 127 P CA 1.536 64.245 63.100 -0.652 0.000 0.787 127 P CB 0.018 31.447 31.700 -0.452 0.000 0.788 128 T N -4.719 109.747 114.554 -0.148 0.000 3.144 128 T HA 0.098 4.449 4.350 0.001 0.000 0.249 128 T C 0.487 175.127 174.700 -0.100 0.000 1.089 128 T CA -0.365 61.670 62.100 -0.109 0.000 0.989 128 T CB -0.662 68.175 68.868 -0.052 0.000 0.992 128 T HN -0.116 nan 8.240 nan 0.000 0.540 129 D N 1.756 122.105 120.400 -0.086 0.000 2.414 129 D HA 0.326 4.967 4.640 0.001 0.000 0.242 129 D C -0.428 175.785 176.300 -0.145 0.000 1.129 129 D CA -0.010 53.959 54.000 -0.050 0.000 0.885 129 D CB 1.485 42.300 40.800 0.026 0.000 1.198 129 D HN 0.094 nan 8.370 nan 0.000 0.437 130 V N 1.644 121.448 119.914 -0.182 0.000 2.483 130 V HA 0.771 4.892 4.120 0.001 0.000 0.297 130 V C 0.772 176.639 176.094 -0.380 0.000 1.027 130 V CA -0.553 61.512 62.300 -0.392 0.000 0.855 130 V CB 1.599 33.044 31.823 -0.630 0.000 0.995 130 V HN 0.654 nan 8.190 nan 0.000 0.424 131 G N 2.778 111.354 108.800 -0.373 0.000 3.021 131 G HA2 0.745 4.706 3.960 0.001 0.000 0.290 131 G HA3 0.745 4.706 3.960 0.001 0.000 0.290 131 G C -1.669 173.046 174.900 -0.308 0.000 1.291 131 G CA -0.644 44.315 45.100 -0.235 0.000 0.834 131 G HN 0.343 nan 8.290 nan 0.000 0.564 132 F N 1.434 121.481 119.950 0.162 0.000 2.443 132 F HA 0.504 5.031 4.527 0.001 0.000 0.335 132 F C 1.234 177.093 175.800 0.097 0.000 1.104 132 F CA -0.566 57.535 58.000 0.167 0.000 1.013 132 F CB 2.136 41.240 39.000 0.173 0.000 1.136 132 F HN 0.485 nan 8.300 nan 0.000 0.470 133 S N 1.243 117.102 115.700 0.265 0.000 2.587 133 S HA 0.364 4.835 4.470 0.001 0.000 0.260 133 S C -0.091 174.607 174.600 0.162 0.000 1.353 133 S CA -0.587 57.714 58.200 0.169 0.000 0.995 133 S CB 0.993 64.267 63.200 0.123 0.000 0.912 133 S HN 0.619 nan 8.310 nan 0.000 0.568 134 T N 1.410 116.031 114.554 0.111 0.000 2.912 134 T HA 0.491 4.842 4.350 0.001 0.000 0.288 134 T C -0.404 174.331 174.700 0.057 0.000 1.030 134 T CA -0.535 61.615 62.100 0.084 0.000 1.020 134 T CB 1.243 70.162 68.868 0.084 0.000 1.056 134 T HN 0.878 nan 8.240 nan 0.000 0.480 135 D N 1.032 121.454 120.400 0.037 0.000 2.398 135 D HA 0.372 5.013 4.640 0.001 0.000 0.264 135 D C 1.161 177.479 176.300 0.031 0.000 1.263 135 D CA -0.513 53.503 54.000 0.026 0.000 1.037 135 D CB 0.131 40.938 40.800 0.011 0.000 1.101 135 D HN 0.463 nan 8.370 nan 0.000 0.551 136 A N -0.995 121.840 122.820 0.025 0.000 2.235 136 A HA 0.077 4.398 4.320 0.001 0.000 0.208 136 A C 1.416 179.014 177.584 0.023 0.000 1.172 136 A CA 0.380 52.433 52.037 0.026 0.000 0.786 136 A CB -0.488 18.525 19.000 0.022 0.000 0.804 136 A HN 0.365 nan 8.150 nan 0.000 0.479 137 S N -1.677 114.035 115.700 0.020 0.000 2.578 137 S HA 0.410 4.881 4.470 0.001 0.000 0.231 137 S C 1.252 175.865 174.600 0.021 0.000 0.994 137 S CA 0.435 58.646 58.200 0.017 0.000 0.956 137 S CB 0.492 63.698 63.200 0.011 0.000 0.870 137 S HN 1.478 nan 8.310 nan 0.000 0.494 138 G N 1.326 110.143 108.800 0.028 0.000 2.159 138 G HA2 -0.186 3.775 3.960 0.001 0.000 0.256 138 G HA3 -0.186 3.775 3.960 0.001 0.000 0.256 138 G C 0.366 175.286 174.900 0.033 0.000 0.977 138 G CA -0.100 45.022 45.100 0.035 0.000 0.652 138 G HN 0.811 nan 8.290 nan 0.000 0.531 139 G N -0.949 107.864 108.800 0.021 0.000 2.568 139 G HA2 0.709 4.670 3.960 0.001 0.000 0.293 139 G HA3 0.709 4.670 3.960 0.001 0.000 0.293 139 G C -0.283 174.619 174.900 0.003 0.000 1.347 139 G CA -0.921 44.184 45.100 0.008 0.000 1.039 139 G HN 0.626 nan 8.290 nan 0.000 0.523 140 I N 0.636 121.186 120.570 -0.034 0.000 2.433 140 I HA 0.427 4.597 4.170 0.001 0.000 0.292 140 I C 0.249 176.308 176.117 -0.097 0.000 1.001 140 I CA -0.493 60.762 61.300 -0.075 0.000 1.119 140 I CB 2.197 40.093 38.000 -0.174 0.000 1.289 140 I HN 0.609 nan 8.210 nan 0.000 0.438 141 S N 3.725 119.373 115.700 -0.087 0.000 2.745 141 S HA 0.344 4.815 4.470 0.001 0.000 0.306 141 S C 0.271 174.806 174.600 -0.109 0.000 1.137 141 S CA -0.810 57.339 58.200 -0.086 0.000 0.900 141 S CB 1.666 64.835 63.200 -0.050 0.000 1.176 141 S HN 0.658 nan 8.310 nan 0.000 0.520 142 Q N -0.107 119.633 119.800 -0.100 0.000 2.515 142 Q HA 0.076 4.417 4.340 0.001 0.000 0.212 142 Q C 0.551 176.495 176.000 -0.094 0.000 0.970 142 Q CA 0.597 56.332 55.803 -0.114 0.000 0.941 142 Q CB -0.223 28.457 28.738 -0.096 0.000 0.998 142 Q HN 0.592 nan 8.270 nan 0.000 0.518 143 E N 1.166 121.329 120.200 -0.063 0.000 2.371 143 E HA 0.081 4.432 4.350 0.001 0.000 0.194 143 E C 0.190 176.775 176.600 -0.025 0.000 1.012 143 E CA 0.108 56.485 56.400 -0.038 0.000 0.860 143 E CB 0.330 30.020 29.700 -0.018 0.000 0.811 143 E HN 0.174 nan 8.360 nan 0.000 0.502 144 S N 0.062 115.745 115.700 -0.029 0.000 2.579 144 S HA 0.389 4.860 4.470 0.001 0.000 0.275 144 S C 0.567 175.193 174.600 0.044 0.000 1.345 144 S CA 0.170 58.389 58.200 0.031 0.000 1.031 144 S CB 1.376 64.608 63.200 0.053 0.000 0.892 144 S HN 0.315 nan 8.310 nan 0.000 0.529 145 G N 0.557 109.453 108.800 0.161 0.000 3.214 145 G HA2 0.548 4.509 3.960 0.001 0.000 0.188 145 G HA3 0.548 4.509 3.960 0.001 0.000 0.188 145 G C -1.451 173.684 174.900 0.392 0.000 1.126 145 G CA -0.586 44.683 45.100 0.281 0.000 0.796 145 G HN 0.471 nan 8.290 nan 0.000 0.631 146 L N 0.681 122.070 121.223 0.276 0.000 2.290 146 L HA 0.555 4.896 4.340 0.001 0.000 0.284 146 L C -0.525 176.310 176.870 -0.059 0.000 1.078 146 L CA -0.617 54.228 54.840 0.008 0.000 0.815 146 L CB 0.966 42.924 42.059 -0.168 0.000 1.162 146 L HN 0.336 nan 8.230 nan 0.000 0.435 147 L N 5.458 126.617 121.223 -0.107 0.000 2.316 147 L HA 0.585 4.926 4.340 0.001 0.000 0.280 147 L C -0.710 176.060 176.870 -0.167 0.000 1.006 147 L CA -0.151 54.631 54.840 -0.095 0.000 0.836 147 L CB 1.590 43.651 42.059 0.004 0.000 1.221 147 L HN 0.281 nan 8.230 nan 0.000 0.418 148 V N 5.050 124.848 119.914 -0.192 0.000 2.555 148 V HA 0.720 4.840 4.120 0.001 0.000 0.302 148 V C 0.639 176.627 176.094 -0.177 0.000 1.038 148 V CA 0.268 62.439 62.300 -0.215 0.000 0.887 148 V CB 1.453 33.131 31.823 -0.240 0.000 0.991 148 V HN 1.070 nan 8.190 nan 0.000 0.434 149 S N 3.421 119.003 115.700 -0.198 0.000 3.330 149 S HA -0.270 4.201 4.470 0.001 0.000 0.630 149 S C -0.124 174.387 174.600 -0.148 0.000 2.776 149 S CA 1.048 59.073 58.200 -0.292 0.000 3.494 149 S CB -0.837 62.200 63.200 -0.272 0.000 0.291 149 S HN 0.751 nan 8.310 nan 0.000 1.451 150 Y N 2.402 122.728 120.300 0.045 0.000 2.830 150 Y HA 0.446 4.996 4.550 0.001 0.000 0.371 150 Y C 1.583 177.656 175.900 0.288 0.000 1.246 150 Y CA 0.369 58.540 58.100 0.118 0.000 1.890 150 Y CB -0.195 38.294 38.460 0.049 0.000 1.995 150 Y HN 1.252 nan 8.280 nan 0.000 0.430 151 G N -0.791 108.208 108.800 0.332 0.000 2.163 151 G HA2 -0.235 3.726 3.960 0.001 0.000 0.213 151 G HA3 -0.235 3.726 3.960 0.001 0.000 0.213 151 G C -0.266 174.640 174.900 0.011 0.000 0.991 151 G CA -0.160 45.145 45.100 0.342 0.000 0.653 151 G HN 0.214 nan 8.290 nan 0.000 0.518 152 V N 1.984 121.745 119.914 -0.254 0.000 2.359 152 V HA 0.210 4.331 4.120 0.001 0.000 0.248 152 V C 0.747 176.489 176.094 -0.588 0.000 1.091 152 V CA -0.345 61.420 62.300 -0.891 0.000 1.103 152 V CB 0.644 32.098 31.823 -0.615 0.000 1.176 152 V HN 0.402 nan 8.190 nan 0.000 0.488 153 N N 4.768 123.143 118.700 -0.542 0.000 2.482 153 N HA 0.243 4.984 4.740 0.001 0.000 0.242 153 N C 0.813 176.267 175.510 -0.094 0.000 1.100 153 N CA -0.063 52.893 53.050 -0.156 0.000 0.946 153 N CB 1.072 39.575 38.487 0.026 0.000 1.227 153 N HN 0.601 nan 8.380 nan 0.000 0.508 154 L N 2.102 123.255 121.223 -0.115 0.000 2.156 154 L HA -0.047 4.293 4.340 0.001 0.000 0.208 154 L C 2.300 179.151 176.870 -0.031 0.000 1.095 154 L CA 0.543 55.327 54.840 -0.092 0.000 0.770 154 L CB -0.154 41.814 42.059 -0.152 0.000 0.914 154 L HN 0.398 nan 8.230 nan 0.000 0.439 155 R N -0.014 120.493 120.500 0.012 0.000 2.096 155 R HA -0.141 4.200 4.340 0.001 0.000 0.235 155 R C 2.008 178.333 176.300 0.042 0.000 1.127 155 R CA 2.002 58.129 56.100 0.044 0.000 0.968 155 R CB -0.632 29.712 30.300 0.075 0.000 0.861 155 R HN 0.045 nan 8.270 nan 0.000 0.440 156 T N -0.032 114.556 114.554 0.056 0.000 3.037 156 T HA 0.223 4.573 4.350 0.001 0.000 0.251 156 T C -0.263 174.488 174.700 0.086 0.000 1.079 156 T CA -0.223 61.919 62.100 0.070 0.000 1.067 156 T CB -0.041 68.878 68.868 0.085 0.000 0.948 156 T HN 0.068 nan 8.240 nan 0.000 0.496 157 L N 3.086 124.372 121.223 0.105 0.000 2.455 157 L HA 0.270 4.611 4.340 0.001 0.000 0.272 157 L C 0.127 177.054 176.870 0.095 0.000 1.174 157 L CA 0.591 55.518 54.840 0.145 0.000 0.869 157 L CB 0.316 42.497 42.059 0.204 0.000 1.130 157 L HN -0.068 nan 8.230 nan 0.000 0.474 158 T N 8.074 122.693 114.554 0.108 0.000 2.897 158 T HA 0.256 4.607 4.350 0.001 0.000 0.294 158 T C -1.629 173.153 174.700 0.137 0.000 1.004 158 T CA -0.716 61.439 62.100 0.091 0.000 1.106 158 T CB 1.142 70.055 68.868 0.074 0.000 0.949 158 T HN 0.606 nan 8.240 nan 0.000 0.520 159 P HA -0.087 nan 4.420 nan 0.000 0.219 159 P C 1.529 178.958 177.300 0.214 0.000 1.146 159 P CA 0.945 64.139 63.100 0.156 0.000 0.808 159 P CB -0.022 31.732 31.700 0.091 0.000 0.779 160 G N -0.065 108.818 108.800 0.138 0.000 2.404 160 G HA2 -0.225 3.736 3.960 0.001 0.000 0.214 160 G HA3 -0.225 3.736 3.960 0.001 0.000 0.214 160 G C 1.727 176.687 174.900 0.101 0.000 1.189 160 G CA 1.595 46.757 45.100 0.103 0.000 0.789 160 G HN 0.373 nan 8.290 nan 0.000 0.533 161 T N -1.385 113.232 114.554 0.105 0.000 2.962 161 T HA -0.138 4.213 4.350 0.001 0.000 0.270 161 T C 1.881 176.661 174.700 0.133 0.000 1.088 161 T CA 1.417 63.564 62.100 0.078 0.000 1.127 161 T CB -0.341 68.551 68.868 0.040 0.000 0.883 161 T HN 0.507 nan 8.240 nan 0.000 0.493 162 W N 1.005 122.317 121.300 0.020 0.000 2.358 162 W HA -0.100 4.561 4.660 0.001 0.000 0.303 162 W C 1.733 178.266 176.519 0.024 0.000 1.208 162 W CA 0.924 58.289 57.345 0.033 0.000 1.274 162 W CB -0.210 29.272 29.460 0.037 0.000 1.138 162 W HN 0.278 nan 8.180 nan 0.000 0.515 163 Q N 0.482 120.256 119.800 -0.043 0.000 2.297 163 Q HA 0.004 4.345 4.340 0.001 0.000 0.204 163 Q C 1.216 177.122 176.000 -0.157 0.000 0.962 163 Q CA 1.122 56.828 55.803 -0.161 0.000 0.879 163 Q CB -0.456 28.284 28.738 0.004 0.000 0.947 163 Q HN 0.197 nan 8.270 nan 0.000 0.462 167 L N 4.829 125.989 121.223 -0.105 0.000 2.526 167 L HA 0.679 5.020 4.340 0.001 0.000 0.263 167 L C -2.452 174.383 176.870 -0.058 0.000 0.943 167 L CA -1.710 53.081 54.840 -0.083 0.000 0.859 167 L CB 1.911 43.879 42.059 -0.153 0.000 1.313 167 L HN 0.262 nan 8.230 nan 0.000 0.406 168 P HA 0.098 nan 4.420 nan 0.000 0.268 168 P C 0.076 177.378 177.300 0.003 0.000 1.208 168 P CA -0.046 63.056 63.100 0.004 0.000 0.777 168 P CB 0.768 32.488 31.700 0.032 0.000 0.875 169 E N 1.226 121.430 120.200 0.006 0.000 2.160 169 E HA -0.168 4.182 4.350 0.001 0.000 0.195 169 E C 1.183 177.806 176.600 0.038 0.000 0.991 169 E CA 1.386 57.795 56.400 0.015 0.000 0.810 169 E CB -0.353 29.356 29.700 0.014 0.000 0.742 169 E HN 0.470 nan 8.360 nan 0.000 0.466 170 D N 0.237 120.659 120.400 0.038 0.000 2.183 170 D HA -0.051 4.589 4.640 0.001 0.000 0.203 170 D C 2.114 178.450 176.300 0.060 0.000 0.969 170 D CA 0.512 54.538 54.000 0.044 0.000 0.842 170 D CB -0.088 40.733 40.800 0.035 0.000 0.957 170 D HN 0.248 nan 8.370 nan 0.000 0.484 171 I N 0.584 121.194 120.570 0.066 0.000 2.286 171 I HA -0.178 3.993 4.170 0.001 0.000 0.245 171 I C 2.434 178.649 176.117 0.162 0.000 1.104 171 I CA 0.725 62.080 61.300 0.091 0.000 1.397 171 I CB -0.200 37.847 38.000 0.079 0.000 1.072 171 I HN -0.102 nan 8.210 nan 0.000 0.417 172 K N 1.304 121.790 120.400 0.142 0.000 2.063 172 K HA -0.209 4.112 4.320 0.001 0.000 0.208 172 K C 2.204 179.009 176.600 0.341 0.000 1.048 172 K CA 1.715 58.152 56.287 0.251 0.000 0.928 172 K CB -0.107 32.408 32.500 0.025 0.000 0.713 172 K HN 0.331 nan 8.250 nan 0.000 0.442 173 A N 0.776 123.702 122.820 0.177 0.000 1.968 173 A HA -0.114 4.207 4.320 0.001 0.000 0.217 173 A C 1.959 179.596 177.584 0.089 0.000 1.169 173 A CA 0.953 53.066 52.037 0.127 0.000 0.638 173 A CB -0.342 18.703 19.000 0.076 0.000 0.812 173 A HN 0.338 nan 8.150 nan 0.000 0.446 174 L N -0.765 120.506 121.223 0.081 0.000 2.109 174 L HA 0.004 4.345 4.340 0.001 0.000 0.207 174 L C 2.027 178.897 176.870 0.001 0.000 1.086 174 L CA 1.731 56.590 54.840 0.031 0.000 0.760 174 L CB 0.000 42.074 42.059 0.025 0.000 0.910 174 L HN 0.111 nan 8.230 nan 0.000 0.437 175 V N -0.902 119.041 119.914 0.047 0.000 3.431 175 V HA 0.176 4.297 4.120 0.001 0.000 0.253 175 V C 2.393 178.324 176.094 -0.273 0.000 1.184 175 V CA 0.836 63.106 62.300 -0.050 0.000 1.104 175 V CB -0.182 31.685 31.823 0.073 0.000 0.799 175 V HN 0.519 nan 8.190 nan 0.000 0.462 176 G N 1.704 110.366 108.800 -0.229 0.000 2.469 176 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 176 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 176 G C -0.189 174.472 174.900 -0.397 0.000 1.150 176 G CA 1.172 45.960 45.100 -0.520 0.000 0.763 176 G HN 0.505 nan 8.290 nan 0.000 0.561 177 P HA 0.014 nan 4.420 nan 0.000 0.222 177 P C 1.869 179.074 177.300 -0.158 0.000 1.147 177 P CA 1.503 64.517 63.100 -0.143 0.000 0.790 177 P CB -0.287 31.362 31.700 -0.086 0.000 0.780 178 G N -0.792 107.881 108.800 -0.212 0.000 2.712 178 G HA2 -0.023 3.938 3.960 0.001 0.000 0.212 178 G HA3 -0.023 3.938 3.960 0.001 0.000 0.212 178 G C 0.350 175.142 174.900 -0.181 0.000 1.142 178 G CA -0.063 44.930 45.100 -0.178 0.000 0.789 178 G HN 0.139 nan 8.290 nan 0.000 0.535 179 V N 1.500 121.225 119.914 -0.314 0.000 2.458 179 V HA 0.379 4.500 4.120 0.001 0.000 0.287 179 V C 1.681 177.687 176.094 -0.147 0.000 1.009 179 V CA 1.292 63.407 62.300 -0.309 0.000 1.091 179 V CB 0.043 31.523 31.823 -0.571 0.000 0.960 179 V HN 0.701 nan 8.190 nan 0.000 0.476 180 G N 4.197 112.957 108.800 -0.067 0.000 2.168 180 G HA2 -0.268 3.692 3.960 0.001 0.000 0.263 180 G HA3 -0.268 3.692 3.960 0.001 0.000 0.263 180 G C -0.059 174.853 174.900 0.021 0.000 0.977 180 G CA 0.325 45.417 45.100 -0.013 0.000 0.659 180 G HN 0.726 nan 8.290 nan 0.000 0.533 181 L N 1.455 122.707 121.223 0.048 0.000 2.360 181 L HA 0.523 4.864 4.340 0.001 0.000 0.276 181 L C 1.100 178.073 176.870 0.172 0.000 1.121 181 L CA -0.394 54.522 54.840 0.127 0.000 0.845 181 L CB 0.449 42.612 42.059 0.173 0.000 1.143 181 L HN 0.234 nan 8.230 nan 0.000 0.452 182 R N 3.351 123.898 120.500 0.078 0.000 2.582 182 R HA 0.140 4.481 4.340 0.001 0.000 0.271 182 R C 1.014 177.147 176.300 -0.279 0.000 1.078 182 R CA -0.506 55.564 56.100 -0.050 0.000 1.127 182 R CB 0.846 31.116 30.300 -0.050 0.000 1.038 182 R HN 0.729 nan 8.270 nan 0.000 0.500 183 L N 0.469 121.334 121.223 -0.596 0.000 2.465 183 L HA -0.013 4.327 4.340 0.001 0.000 0.224 183 L C 0.959 177.504 176.870 -0.542 0.000 1.145 183 L CA 1.337 55.431 54.840 -1.244 0.000 0.834 183 L CB -0.584 40.926 42.059 -0.916 0.000 0.944 183 L HN 0.560 nan 8.230 nan 0.000 0.451 184 D N -0.031 120.217 120.400 -0.254 0.000 2.340 184 D HA 0.246 4.886 4.640 0.001 0.000 0.217 184 D C 0.923 177.207 176.300 -0.025 0.000 1.081 184 D CA 0.252 54.188 54.000 -0.106 0.000 0.842 184 D CB -0.259 40.491 40.800 -0.084 0.000 0.934 184 D HN 0.429 nan 8.370 nan 0.000 0.511 185 A N 2.081 124.906 122.820 0.008 0.000 2.483 185 A HA 0.301 4.622 4.320 0.001 0.000 0.238 185 A C -0.925 176.726 177.584 0.112 0.000 1.070 185 A CA -0.813 51.271 52.037 0.078 0.000 0.770 185 A CB 0.400 19.476 19.000 0.128 0.000 1.008 185 A HN 0.069 nan 8.150 nan 0.000 0.497 186 P HA -0.141 nan 4.420 nan 0.000 0.223 186 P C 0.530 177.882 177.300 0.087 0.000 1.151 186 P CA 1.539 64.682 63.100 0.070 0.000 0.787 186 P CB -0.214 31.512 31.700 0.044 0.000 0.788 187 N N -1.993 116.766 118.700 0.099 0.000 2.270 187 N HA 0.001 4.742 4.740 0.001 0.000 0.198 187 N C 1.503 177.084 175.510 0.118 0.000 1.117 187 N CA -0.497 52.604 53.050 0.085 0.000 0.845 187 N CB -0.777 37.738 38.487 0.048 0.000 0.980 187 N HN -0.106 nan 8.380 nan 0.000 0.486 188 F N 1.722 121.699 119.950 0.045 0.000 2.102 188 F HA -0.122 4.406 4.527 0.001 0.000 0.298 188 F C 2.168 178.035 175.800 0.112 0.000 1.105 188 F CA 1.318 59.368 58.000 0.083 0.000 1.239 188 F CB -0.138 38.925 39.000 0.105 0.000 0.991 188 F HN 0.022 nan 8.300 nan 0.000 0.474 189 S N 0.210 116.015 115.700 0.175 0.000 2.356 189 S HA -0.221 4.250 4.470 0.001 0.000 0.223 189 S C 1.590 176.178 174.600 -0.020 0.000 1.032 189 S CA 1.507 59.731 58.200 0.041 0.000 1.005 189 S CB -0.573 62.657 63.200 0.051 0.000 0.867 189 S HN 0.422 nan 8.310 nan 0.000 0.449 190 D N 1.095 121.494 120.400 -0.002 0.000 2.104 190 D HA -0.079 4.561 4.640 0.001 0.000 0.194 190 D C 2.043 178.316 176.300 -0.044 0.000 0.994 190 D CA 0.895 54.886 54.000 -0.015 0.000 0.830 190 D CB -0.553 40.245 40.800 -0.004 0.000 0.959 190 D HN 0.206 nan 8.370 nan 0.000 0.452 191 V N 0.616 120.478 119.914 -0.086 0.000 2.379 191 V HA -0.196 3.925 4.120 0.001 0.000 0.245 191 V C 2.127 178.101 176.094 -0.200 0.000 1.044 191 V CA 1.048 63.263 62.300 -0.141 0.000 1.036 191 V CB -0.560 31.169 31.823 -0.156 0.000 0.664 191 V HN 0.076 nan 8.190 nan 0.000 0.453 192 F N 1.979 121.623 119.950 -0.511 0.000 2.087 192 F HA -0.246 4.282 4.527 0.001 0.000 0.299 192 F C 2.284 177.909 175.800 -0.292 0.000 1.100 192 F CA 2.147 59.829 58.000 -0.532 0.000 1.226 192 F CB -0.369 38.228 39.000 -0.672 0.000 0.983 192 F HN 0.213 nan 8.300 nan 0.000 0.479 193 N N -0.866 117.923 118.700 0.148 0.000 2.395 193 N HA -0.066 4.675 4.740 0.001 0.000 0.175 193 N C 1.740 177.255 175.510 0.008 0.000 1.029 193 N CA 1.395 54.508 53.050 0.104 0.000 0.897 193 N CB -0.404 38.118 38.487 0.058 0.000 0.991 193 N HN 0.290 nan 8.380 nan 0.000 0.441 194 T N 2.138 116.676 114.554 -0.027 0.000 2.684 194 T HA -0.040 4.311 4.350 0.001 0.000 0.267 194 T C 2.119 176.782 174.700 -0.063 0.000 1.036 194 T CA 0.858 62.932 62.100 -0.043 0.000 1.148 194 T CB -0.103 68.735 68.868 -0.049 0.000 0.863 194 T HN 0.168 nan 8.240 nan 0.000 0.436 195 I N 0.452 120.959 120.570 -0.105 0.000 2.202 195 I HA -0.138 4.033 4.170 0.001 0.000 0.242 195 I C 2.756 178.796 176.117 -0.129 0.000 1.091 195 I CA 1.165 62.383 61.300 -0.136 0.000 1.368 195 I CB -0.342 37.528 38.000 -0.216 0.000 1.058 195 I HN 0.154 nan 8.210 nan 0.000 0.410 196 K N 0.858 121.175 120.400 -0.138 0.000 2.020 196 K HA -0.200 4.120 4.320 0.001 0.000 0.212 196 K C 2.276 178.842 176.600 -0.057 0.000 1.050 196 K CA 2.159 58.386 56.287 -0.099 0.000 0.929 196 K CB -0.086 32.402 32.500 -0.021 0.000 0.714 196 K HN 0.190 nan 8.250 nan 0.000 0.443 197 S N -0.405 115.272 115.700 -0.037 0.000 2.402 197 S HA -0.076 4.395 4.470 0.001 0.000 0.229 197 S C 1.836 176.415 174.600 -0.034 0.000 1.021 197 S CA 1.151 59.333 58.200 -0.031 0.000 0.974 197 S CB -0.115 63.071 63.200 -0.022 0.000 0.800 197 S HN 0.590 nan 8.310 nan 0.000 0.484 198 G N 0.778 109.555 108.800 -0.038 0.000 2.572 198 G HA2 0.137 4.098 3.960 0.001 0.000 0.216 198 G HA3 0.137 4.098 3.960 0.001 0.000 0.216 198 G C 0.419 175.302 174.900 -0.028 0.000 1.133 198 G CA 0.017 45.099 45.100 -0.030 0.000 0.791 198 G HN 0.332 nan 8.290 nan 0.000 0.538 199 L N 0.445 121.643 121.223 -0.043 0.000 2.371 199 L HA 0.500 4.841 4.340 0.001 0.000 0.272 199 L C 0.469 177.321 176.870 -0.029 0.000 1.124 199 L CA -0.460 54.356 54.840 -0.040 0.000 0.816 199 L CB 1.258 43.277 42.059 -0.068 0.000 1.129 199 L HN 0.103 nan 8.230 nan 0.000 0.448 200 R N 0.330 120.822 120.500 -0.014 0.000 2.888 200 R HA 0.176 4.516 4.340 0.001 0.000 0.266 200 R C 0.221 176.535 176.300 0.024 0.000 1.020 200 R CA -0.691 55.410 56.100 0.001 0.000 0.963 200 R CB 1.234 31.533 30.300 -0.002 0.000 1.197 200 R HN 0.417 nan 8.270 nan 0.000 0.481 201 Y N 0.795 121.031 120.300 -0.108 0.000 2.102 201 Y HA -0.301 4.250 4.550 0.001 0.000 0.280 201 Y C 2.107 177.928 175.900 -0.131 0.000 1.178 201 Y CA 2.516 60.557 58.100 -0.098 0.000 1.146 201 Y CB -0.216 38.173 38.460 -0.119 0.000 0.968 201 Y HN 0.603 nan 8.280 nan 0.000 0.504 202 T N -1.019 113.546 114.554 0.019 0.000 2.777 202 T HA -0.154 4.197 4.350 0.001 0.000 0.266 202 T C 1.786 176.553 174.700 0.112 0.000 1.040 202 T CA 2.365 64.328 62.100 -0.228 0.000 1.141 202 T CB -0.509 67.996 68.868 -0.605 0.000 0.868 202 T HN 0.717 nan 8.240 nan 0.000 0.444 203 T N -0.328 114.263 114.554 0.062 0.000 3.014 203 T HA 0.314 4.665 4.350 0.001 0.000 0.263 203 T C 2.211 176.942 174.700 0.052 0.000 1.078 203 T CA 0.847 63.000 62.100 0.088 0.000 1.135 203 T CB -0.409 68.495 68.868 0.059 0.000 0.895 203 T HN 0.272 nan 8.240 nan 0.000 0.480 204 A N 1.435 124.252 122.820 -0.005 0.000 1.902 204 A HA 0.040 4.361 4.320 0.001 0.000 0.217 204 A C 2.548 180.102 177.584 -0.050 0.000 1.181 204 A CA 1.589 53.589 52.037 -0.062 0.000 0.623 204 A CB -1.122 17.796 19.000 -0.136 0.000 0.818 204 A HN 0.399 nan 8.150 nan 0.000 0.443 205 V N -0.179 119.728 119.914 -0.012 0.000 2.427 205 V HA -0.196 3.925 4.120 0.001 0.000 0.248 205 V C 2.706 178.858 176.094 0.096 0.000 1.051 205 V CA 2.306 64.632 62.300 0.042 0.000 1.048 205 V CB -1.239 30.690 31.823 0.177 0.000 0.666 205 V HN 0.628 nan 8.190 nan 0.000 0.456 206 T N 0.813 115.457 114.554 0.149 0.000 2.684 206 T HA -0.234 4.117 4.350 0.001 0.000 0.267 206 T C 1.910 176.665 174.700 0.091 0.000 1.036 206 T CA 1.994 64.164 62.100 0.116 0.000 1.148 206 T CB -0.384 68.563 68.868 0.132 0.000 0.863 206 T HN 0.333 nan 8.240 nan 0.000 0.436 207 L N 0.943 122.216 121.223 0.082 0.000 2.017 207 L HA 0.053 4.394 4.340 0.001 0.000 0.208 207 L C 2.226 179.175 176.870 0.133 0.000 1.073 207 L CA 1.430 56.326 54.840 0.094 0.000 0.745 207 L CB -0.883 41.210 42.059 0.058 0.000 0.894 207 L HN 0.176 nan 8.230 nan 0.000 0.432 208 L N -0.758 120.525 121.223 0.101 0.000 2.012 208 L HA -0.231 4.110 4.340 0.001 0.000 0.210 208 L C 2.302 179.377 176.870 0.342 0.000 1.073 208 L CA 2.008 56.956 54.840 0.180 0.000 0.748 208 L CB -0.557 41.499 42.059 -0.005 0.000 0.891 208 L HN 0.314 nan 8.230 nan 0.000 0.431 209 L N -1.041 120.307 121.223 0.210 0.000 2.109 209 L HA -0.119 4.222 4.340 0.001 0.000 0.207 209 L C 2.670 179.682 176.870 0.237 0.000 1.086 209 L CA 0.927 55.915 54.840 0.246 0.000 0.760 209 L CB -0.937 41.195 42.059 0.121 0.000 0.910 209 L HN 0.382 nan 8.230 nan 0.000 0.437 210 A N -0.255 122.671 122.820 0.177 0.000 1.858 210 A HA -0.301 4.020 4.320 0.001 0.000 0.216 210 A C 2.202 179.885 177.584 0.165 0.000 1.190 210 A CA 1.764 53.877 52.037 0.127 0.000 0.617 210 A CB -0.973 18.072 19.000 0.074 0.000 0.827 210 A HN 0.445 nan 8.150 nan 0.000 0.443 211 Y N -0.758 119.591 120.300 0.082 0.000 2.070 211 Y HA -0.239 4.311 4.550 0.001 0.000 0.280 211 Y C 1.954 177.861 175.900 0.013 0.000 1.148 211 Y CA 2.217 60.327 58.100 0.017 0.000 1.125 211 Y CB -0.582 37.849 38.460 -0.050 0.000 0.975 211 Y HN 0.253 nan 8.280 nan 0.000 0.492 212 F N -0.133 119.988 119.950 0.285 0.000 2.451 212 F HA -0.019 4.509 4.527 0.001 0.000 0.299 212 F C 2.362 178.272 175.800 0.183 0.000 1.101 212 F CA 0.854 58.997 58.000 0.238 0.000 1.436 212 F CB -0.696 38.618 39.000 0.524 0.000 1.074 212 F HN 0.205 nan 8.300 nan 0.000 0.553 213 A N -0.598 122.383 122.820 0.269 0.000 1.970 213 A HA 0.175 4.496 4.320 0.001 0.000 0.216 213 A C 2.293 179.905 177.584 0.048 0.000 1.170 213 A CA 1.302 53.427 52.037 0.147 0.000 0.645 213 A CB -0.799 18.257 19.000 0.094 0.000 0.816 213 A HN 0.243 nan 8.150 nan 0.000 0.447 214 A N -0.985 121.828 122.820 -0.011 0.000 2.044 214 A HA 0.262 4.583 4.320 0.001 0.000 0.213 214 A C 1.862 179.385 177.584 -0.102 0.000 1.169 214 A CA 0.701 52.703 52.037 -0.058 0.000 0.724 214 A CB -0.205 18.759 19.000 -0.061 0.000 0.840 214 A HN 0.330 nan 8.150 nan 0.000 0.463 215 I N -0.548 119.900 120.570 -0.204 0.000 2.617 215 I HA 0.079 4.250 4.170 0.001 0.000 0.256 215 I C 1.403 177.456 176.117 -0.107 0.000 1.167 215 I CA 1.747 62.870 61.300 -0.295 0.000 1.469 215 I CB -1.319 36.208 38.000 -0.787 0.000 1.098 215 I HN 0.469 nan 8.210 nan 0.000 0.436 216 G N 0.000 108.799 108.800 -0.002 0.000 5.446 216 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 216 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 216 G CA 0.000 45.135 45.100 0.059 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925