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 1zmo_1_D DATA FIRST_RESID 2 DATA SEQUENCE VIALVTHARH FAGPAAVEAL TQDGYTVVCH DASFADAAER QRFESENPGT DATA SEQUENCE IALAEQKPER LVDATLQHGE AIDTIVSNDY IPRPMNRLPL EGTSEADIRQ DATA SEQUENCE MFEALSIFPI LLLQSAIAPL RAAGGASVIF ITSSVGKKPL AYNPLYGPAR DATA SEQUENCE AATVALVESA AKTLSRDGIL LYAIGPNFFN NPTYFPTSDW ENNPELRERV DATA SEQUENCE DRDVPLGRLG RPDEMGALIT FLASRRAAPI VGQFFAFTGG YLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.122 176.094 0.047 0.000 1.182 2 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 2 V CB 0.000 31.626 31.823 -0.328 0.000 1.184 3 I N 1.028 121.689 120.570 0.151 0.000 2.689 3 I HA 1.098 5.238 4.170 -0.050 0.000 0.299 3 I C -0.204 176.076 176.117 0.272 0.000 1.059 3 I CA -0.529 60.902 61.300 0.219 0.000 1.055 3 I CB 2.127 40.210 38.000 0.138 0.000 1.243 3 I HN 1.015 nan 8.210 nan 0.000 0.425 4 A N 5.112 128.055 122.820 0.204 0.000 2.454 4 A HA 0.869 5.159 4.320 -0.050 0.000 0.302 4 A C -1.702 175.907 177.584 0.041 0.000 1.079 4 A CA -0.645 51.423 52.037 0.052 0.000 0.731 4 A CB 1.585 20.479 19.000 -0.175 0.000 1.299 4 A HN 1.073 nan 8.150 nan 0.000 0.413 5 L N 2.050 123.280 121.223 0.012 0.000 2.325 5 L HA 0.724 5.034 4.340 -0.050 0.000 0.281 5 L C -1.339 175.536 176.870 0.009 0.000 1.004 5 L CA -0.311 54.547 54.840 0.030 0.000 0.823 5 L CB 1.610 43.688 42.059 0.031 0.000 1.236 5 L HN 0.392 nan 8.230 nan 0.000 0.415 6 V N 4.073 124.012 119.914 0.040 0.000 2.384 6 V HA 0.576 4.666 4.120 -0.050 0.000 0.287 6 V C 0.459 176.603 176.094 0.083 0.000 1.020 6 V CA -0.218 62.108 62.300 0.042 0.000 0.850 6 V CB 1.714 33.569 31.823 0.053 0.000 0.987 6 V HN 0.918 nan 8.190 nan 0.000 0.436 7 T N 0.905 115.518 114.554 0.098 0.000 2.881 7 T HA 0.347 4.667 4.350 -0.050 0.000 0.278 7 T C 0.399 175.239 174.700 0.234 0.000 0.982 7 T CA -0.434 61.765 62.100 0.165 0.000 0.989 7 T CB 0.459 69.363 68.868 0.060 0.000 1.058 7 T HN 0.758 nan 8.240 nan 0.000 0.529 8 H N -0.356 118.932 119.070 0.364 0.000 2.315 8 H HA -0.204 4.322 4.556 -0.050 0.000 0.324 8 H C 1.494 176.833 175.328 0.019 0.000 0.996 8 H CA 0.552 56.680 56.048 0.133 0.000 1.090 8 H CB -1.495 28.416 29.762 0.248 0.000 1.580 8 H HN 0.905 nan 8.280 nan 0.000 0.374 9 A N 0.893 123.673 122.820 -0.066 0.000 2.125 9 A HA -0.142 4.147 4.320 -0.050 0.000 0.219 9 A C 2.252 179.828 177.584 -0.014 0.000 1.156 9 A CA 1.202 53.222 52.037 -0.028 0.000 0.671 9 A CB -0.070 18.903 19.000 -0.045 0.000 0.794 9 A HN 0.512 nan 8.150 nan 0.000 0.459 10 R N -0.770 119.646 120.500 -0.141 0.000 2.317 10 R HA 0.168 4.478 4.340 -0.050 0.000 0.208 10 R C -0.299 175.669 176.300 -0.555 0.000 0.914 10 R CA 0.109 56.060 56.100 -0.248 0.000 1.060 10 R CB 0.083 30.197 30.300 -0.311 0.000 1.015 10 R HN 0.597 nan 8.270 nan 0.000 0.498 11 H N -1.339 117.610 119.070 -0.202 0.000 2.855 11 H HA 0.120 4.645 4.556 -0.050 0.000 0.363 11 H C 0.333 175.560 175.328 -0.169 0.000 1.185 11 H CA -1.035 54.777 56.048 -0.393 0.000 1.174 11 H CB 1.059 30.169 29.762 -1.085 0.000 1.857 11 H HN -0.255 nan 8.280 nan 0.000 0.565 12 F N 1.131 120.917 119.950 -0.273 0.000 2.797 12 F HA -0.448 4.047 4.527 -0.054 0.000 0.230 12 F C 1.528 177.374 175.800 0.076 0.000 1.480 12 F CA 1.911 59.874 58.000 -0.062 0.000 1.923 12 F CB -1.438 37.613 39.000 0.085 0.000 0.481 12 F HN 0.636 nan 8.300 nan 0.000 0.259 13 A N 0.775 123.619 122.820 0.040 0.000 2.278 13 A HA 0.445 4.735 4.320 -0.050 0.000 0.212 13 A C 2.005 179.608 177.584 0.032 0.000 1.213 13 A CA 1.172 53.228 52.037 0.032 0.000 0.840 13 A CB -1.227 17.601 19.000 -0.285 0.000 0.866 13 A HN 1.237 nan 8.150 nan 0.000 0.489 14 G N 1.468 110.306 108.800 0.064 0.000 2.514 14 G HA2 -0.202 3.728 3.960 -0.050 0.000 0.217 14 G HA3 -0.202 3.728 3.960 -0.050 0.000 0.217 14 G C -0.297 174.645 174.900 0.069 0.000 1.198 14 G CA 1.380 46.520 45.100 0.067 0.000 0.780 14 G HN 0.476 nan 8.290 nan 0.000 0.565 15 P HA 0.015 nan 4.420 nan 0.000 0.217 15 P C 2.086 179.415 177.300 0.048 0.000 1.150 15 P CA 1.852 64.986 63.100 0.057 0.000 0.832 15 P CB -0.099 31.615 31.700 0.024 0.000 0.787 16 A N -0.306 122.551 122.820 0.063 0.000 1.968 16 A HA 0.011 4.301 4.320 -0.050 0.000 0.217 16 A C 2.226 179.808 177.584 -0.004 0.000 1.169 16 A CA 1.659 53.724 52.037 0.046 0.000 0.638 16 A CB -1.434 17.621 19.000 0.091 0.000 0.812 16 A HN 0.172 nan 8.150 nan 0.000 0.446 17 A N -0.215 122.595 122.820 -0.016 0.000 1.845 17 A HA -0.020 4.270 4.320 -0.050 0.000 0.215 17 A C 2.197 179.768 177.584 -0.023 0.000 1.195 17 A CA 1.835 53.843 52.037 -0.048 0.000 0.616 17 A CB -1.195 17.775 19.000 -0.049 0.000 0.832 17 A HN 0.401 nan 8.150 nan 0.000 0.443 18 V N 0.331 120.261 119.914 0.027 0.000 2.250 18 V HA -0.337 3.753 4.120 -0.050 0.000 0.250 18 V C 2.663 178.774 176.094 0.028 0.000 1.060 18 V CA 2.758 65.093 62.300 0.058 0.000 1.030 18 V CB -0.924 30.978 31.823 0.133 0.000 0.643 18 V HN 0.778 nan 8.190 nan 0.000 0.445 19 E N 0.542 120.752 120.200 0.017 0.000 2.058 19 E HA -0.208 4.112 4.350 -0.050 0.000 0.194 19 E C 2.105 178.711 176.600 0.010 0.000 0.997 19 E CA 1.880 58.284 56.400 0.007 0.000 0.801 19 E CB -0.576 29.127 29.700 0.004 0.000 0.746 19 E HN 0.525 nan 8.360 nan 0.000 0.450 20 A N 0.035 122.854 122.820 -0.001 0.000 1.877 20 A HA -0.121 4.169 4.320 -0.050 0.000 0.216 20 A C 2.113 179.706 177.584 0.016 0.000 1.186 20 A CA 1.480 53.516 52.037 -0.002 0.000 0.620 20 A CB -0.642 18.339 19.000 -0.031 0.000 0.822 20 A HN 0.335 nan 8.150 nan 0.000 0.443 21 L N -0.540 120.673 121.223 -0.017 0.000 2.072 21 L HA -0.061 4.249 4.340 -0.050 0.000 0.205 21 L C 2.693 179.652 176.870 0.148 0.000 1.079 21 L CA 2.241 57.073 54.840 -0.014 0.000 0.752 21 L CB -1.495 40.440 42.059 -0.206 0.000 0.906 21 L HN 0.346 nan 8.230 nan 0.000 0.436 22 T N -1.289 113.317 114.554 0.087 0.000 2.674 22 T HA -0.256 4.064 4.350 -0.050 0.000 0.265 22 T C 1.889 176.639 174.700 0.082 0.000 1.039 22 T CA 1.405 63.561 62.100 0.093 0.000 1.150 22 T CB -0.052 68.845 68.868 0.048 0.000 0.864 22 T HN 0.194 nan 8.240 nan 0.000 0.427 23 Q N 0.736 120.571 119.800 0.059 0.000 2.152 23 Q HA -0.128 4.182 4.340 -0.050 0.000 0.206 23 Q C 1.791 177.830 176.000 0.064 0.000 0.985 23 Q CA 1.444 57.274 55.803 0.046 0.000 0.863 23 Q CB -0.317 28.441 28.738 0.033 0.000 0.904 23 Q HN 0.348 nan 8.270 nan 0.000 0.422 24 D N -1.993 118.475 120.400 0.113 0.000 2.363 24 D HA 0.060 4.670 4.640 -0.050 0.000 0.226 24 D C 0.665 177.026 176.300 0.102 0.000 1.020 24 D CA 0.916 55.002 54.000 0.144 0.000 0.892 24 D CB -0.040 40.911 40.800 0.253 0.000 0.900 24 D HN 0.393 nan 8.370 nan 0.000 0.531 25 G N -0.938 107.912 108.800 0.084 0.000 2.176 25 G HA2 -0.275 3.655 3.960 -0.050 0.000 0.232 25 G HA3 -0.275 3.655 3.960 -0.050 0.000 0.232 25 G C -0.057 174.830 174.900 -0.023 0.000 0.986 25 G CA -0.147 44.951 45.100 -0.004 0.000 0.643 25 G HN 0.304 nan 8.290 nan 0.000 0.522 26 Y N 1.334 121.638 120.300 0.008 0.000 2.299 26 Y HA 0.529 5.049 4.550 -0.049 0.000 0.326 26 Y C 1.267 177.176 175.900 0.015 0.000 1.164 26 Y CA 0.305 58.413 58.100 0.012 0.000 1.234 26 Y CB 1.257 39.726 38.460 0.015 0.000 1.219 26 Y HN 0.016 nan 8.280 nan 0.000 0.497 27 T N 3.824 118.486 114.554 0.179 0.000 2.723 27 T HA 0.295 4.615 4.350 -0.050 0.000 0.297 27 T C -0.466 174.322 174.700 0.147 0.000 0.925 27 T CA -0.477 61.694 62.100 0.118 0.000 1.030 27 T CB -0.180 68.735 68.868 0.078 0.000 0.905 27 T HN 0.281 nan 8.240 nan 0.000 0.502 28 V N 5.484 125.471 119.914 0.122 0.000 2.348 28 V HA 0.222 4.312 4.120 -0.050 0.000 0.270 28 V C 0.393 176.549 176.094 0.102 0.000 1.037 28 V CA -0.775 61.591 62.300 0.109 0.000 0.872 28 V CB 1.117 33.000 31.823 0.101 0.000 1.002 28 V HN 0.635 nan 8.190 nan 0.000 0.464 29 V N 4.786 124.751 119.914 0.084 0.000 2.455 29 V HA 0.198 4.288 4.120 -0.050 0.000 0.273 29 V C 0.233 176.393 176.094 0.110 0.000 1.045 29 V CA -0.114 62.228 62.300 0.069 0.000 0.976 29 V CB 0.976 32.842 31.823 0.072 0.000 0.993 29 V HN 0.982 nan 8.190 nan 0.000 0.475 30 C N 5.845 125.232 119.300 0.144 0.000 2.351 30 C HA 0.496 4.926 4.460 -0.050 0.000 0.326 30 C C 0.015 175.134 174.990 0.215 0.000 1.272 30 C CA -0.767 58.356 59.018 0.175 0.000 1.650 30 C CB 0.482 28.346 27.740 0.206 0.000 2.257 30 C HN 0.947 nan 8.230 nan 0.000 0.505 31 H N 2.162 121.220 119.070 -0.019 0.000 2.472 31 H HA 0.679 5.205 4.556 -0.050 0.000 0.338 31 H C -1.554 173.483 175.328 -0.486 0.000 1.133 31 H CA 0.131 56.108 56.048 -0.118 0.000 1.216 31 H CB 1.889 31.610 29.762 -0.067 0.000 1.497 31 H HN 0.832 nan 8.280 nan 0.000 0.500 32 D N 1.687 121.121 120.400 -1.610 0.000 2.706 32 D HA 0.343 4.953 4.640 -0.050 0.000 0.227 32 D C 0.242 175.970 176.300 -0.953 0.000 1.233 32 D CA 0.096 53.239 54.000 -1.428 0.000 0.768 32 D CB 1.381 41.047 40.800 -1.891 0.000 1.490 32 D HN 0.569 nan 8.370 nan 0.000 0.458 33 A N 1.221 123.768 122.820 -0.455 0.000 1.933 33 A HA -0.083 4.207 4.320 -0.050 0.000 0.218 33 A C 1.986 179.513 177.584 -0.096 0.000 1.175 33 A CA 2.098 54.037 52.037 -0.163 0.000 0.628 33 A CB -0.762 18.237 19.000 -0.001 0.000 0.814 33 A HN 0.646 nan 8.150 nan 0.000 0.444 34 S N -0.896 114.740 115.700 -0.106 0.000 2.474 34 S HA -0.029 4.411 4.470 -0.050 0.000 0.235 34 S C 1.554 176.271 174.600 0.195 0.000 0.997 34 S CA 0.694 58.922 58.200 0.046 0.000 0.949 34 S CB -0.905 62.344 63.200 0.082 0.000 0.766 34 S HN 0.558 nan 8.310 nan 0.000 0.517 35 F N 1.379 121.263 119.950 -0.110 0.000 2.771 35 F HA 0.181 4.678 4.527 -0.049 0.000 0.299 35 F C 2.578 178.347 175.800 -0.052 0.000 1.177 35 F CA -0.040 57.896 58.000 -0.106 0.000 1.450 35 F CB -0.162 38.729 39.000 -0.181 0.000 1.114 35 F HN 0.372 nan 8.300 nan 0.000 0.587 36 A N -0.921 121.982 122.820 0.138 0.000 2.067 36 A HA -0.164 4.126 4.320 -0.050 0.000 0.219 36 A C 0.922 178.552 177.584 0.077 0.000 1.158 36 A CA 0.775 52.867 52.037 0.091 0.000 0.661 36 A CB -0.357 18.684 19.000 0.067 0.000 0.801 36 A HN 0.180 nan 8.150 nan 0.000 0.452 37 D N -0.199 120.253 120.400 0.086 0.000 2.313 37 D HA 0.487 5.097 4.640 -0.050 0.000 0.239 37 D C 1.246 177.571 176.300 0.042 0.000 1.142 37 D CA 0.468 54.505 54.000 0.061 0.000 0.847 37 D CB 1.500 42.340 40.800 0.066 0.000 1.082 37 D HN 0.116 nan 8.370 nan 0.000 0.480 38 A N 4.132 126.966 122.820 0.024 0.000 1.948 38 A HA -0.209 4.081 4.320 -0.050 0.000 0.220 38 A C 2.082 179.659 177.584 -0.011 0.000 1.177 38 A CA 2.142 54.180 52.037 0.001 0.000 0.636 38 A CB -0.421 18.582 19.000 0.005 0.000 0.815 38 A HN 0.668 nan 8.150 nan 0.000 0.449 39 A N -0.716 122.108 122.820 0.006 0.000 1.902 39 A HA -0.133 4.157 4.320 -0.050 0.000 0.217 39 A C 1.956 179.546 177.584 0.010 0.000 1.181 39 A CA 1.649 53.690 52.037 0.007 0.000 0.623 39 A CB -0.406 18.604 19.000 0.017 0.000 0.818 39 A HN 0.466 nan 8.150 nan 0.000 0.443 40 E N 0.164 120.383 120.200 0.031 0.000 2.077 40 E HA -0.173 4.147 4.350 -0.050 0.000 0.193 40 E C 2.220 178.801 176.600 -0.031 0.000 0.989 40 E CA 1.037 57.476 56.400 0.065 0.000 0.800 40 E CB -0.382 29.410 29.700 0.152 0.000 0.746 40 E HN 0.618 nan 8.360 nan 0.000 0.452 41 R N 0.256 120.657 120.500 -0.166 0.000 2.081 41 R HA -0.166 4.144 4.340 -0.050 0.000 0.235 41 R C 2.704 178.880 176.300 -0.206 0.000 1.131 41 R CA 1.859 57.700 56.100 -0.433 0.000 0.960 41 R CB -0.672 29.417 30.300 -0.352 0.000 0.856 41 R HN 0.263 nan 8.270 nan 0.000 0.436 42 Q N 1.024 120.765 119.800 -0.098 0.000 2.079 42 Q HA -0.160 4.150 4.340 -0.050 0.000 0.200 42 Q C 2.405 178.389 176.000 -0.027 0.000 0.974 42 Q CA 2.007 57.778 55.803 -0.053 0.000 0.840 42 Q CB -1.070 27.648 28.738 -0.032 0.000 0.898 42 Q HN 0.611 nan 8.270 nan 0.000 0.430 43 R N -0.280 120.218 120.500 -0.003 0.000 2.083 43 R HA -0.021 4.289 4.340 -0.050 0.000 0.237 43 R C 2.155 178.470 176.300 0.025 0.000 1.137 43 R CA 1.792 57.900 56.100 0.014 0.000 0.951 43 R CB -1.526 28.797 30.300 0.039 0.000 0.851 43 R HN 0.798 nan 8.270 nan 0.000 0.434 44 F N 1.586 121.476 119.950 -0.100 0.000 2.102 44 F HA -0.130 4.366 4.527 -0.051 0.000 0.298 44 F C 2.305 178.045 175.800 -0.101 0.000 1.105 44 F CA 2.200 60.148 58.000 -0.086 0.000 1.239 44 F CB -0.029 38.882 39.000 -0.149 0.000 0.991 44 F HN 0.391 nan 8.300 nan 0.000 0.474 45 E N -0.242 119.968 120.200 0.017 0.000 2.153 45 E HA -0.189 4.131 4.350 -0.050 0.000 0.194 45 E C 2.445 178.981 176.600 -0.107 0.000 0.988 45 E CA 1.106 57.478 56.400 -0.047 0.000 0.811 45 E CB -0.373 29.312 29.700 -0.026 0.000 0.746 45 E HN 0.626 nan 8.360 nan 0.000 0.466 46 S N 0.758 116.404 115.700 -0.091 0.000 2.406 46 S HA -0.110 4.330 4.470 -0.050 0.000 0.228 46 S C 1.973 176.507 174.600 -0.109 0.000 1.020 46 S CA 1.501 59.652 58.200 -0.081 0.000 0.965 46 S CB -0.386 62.783 63.200 -0.053 0.000 0.798 46 S HN 0.311 nan 8.310 nan 0.000 0.488 47 E N 0.502 120.605 120.200 -0.162 0.000 2.474 47 E HA 0.248 4.568 4.350 -0.050 0.000 0.194 47 E C 0.034 176.484 176.600 -0.249 0.000 1.041 47 E CA 0.160 56.453 56.400 -0.179 0.000 0.874 47 E CB -0.346 29.256 29.700 -0.165 0.000 0.914 47 E HN 0.741 nan 8.360 nan 0.000 0.498 48 N N 1.318 119.819 118.700 -0.331 0.000 2.690 48 N HA 0.257 4.967 4.740 -0.050 0.000 0.255 48 N C -3.053 172.336 175.510 -0.202 0.000 1.195 48 N CA -1.364 51.483 53.050 -0.338 0.000 0.790 48 N CB 2.479 40.557 38.487 -0.681 0.000 1.216 48 N HN 0.109 nan 8.380 nan 0.000 0.528 49 P HA 0.164 nan 4.420 nan 0.000 0.271 49 P C 0.811 178.089 177.300 -0.037 0.000 1.218 49 P CA 0.534 63.594 63.100 -0.067 0.000 0.780 49 P CB 1.033 32.703 31.700 -0.050 0.000 0.901 50 G N 0.978 109.769 108.800 -0.015 0.000 2.176 50 G HA2 -0.184 3.746 3.960 -0.050 0.000 0.253 50 G HA3 -0.184 3.746 3.960 -0.050 0.000 0.253 50 G C 0.214 175.134 174.900 0.033 0.000 0.979 50 G CA 0.406 45.514 45.100 0.014 0.000 0.641 50 G HN 0.932 nan 8.290 nan 0.000 0.530 51 T N -1.201 113.368 114.554 0.025 0.000 2.925 51 T HA 0.781 5.100 4.350 -0.050 0.000 0.285 51 T C -0.167 174.563 174.700 0.051 0.000 1.021 51 T CA -0.892 61.262 62.100 0.090 0.000 1.042 51 T CB 2.595 71.598 68.868 0.225 0.000 1.037 51 T HN 0.524 nan 8.240 nan 0.000 0.481 52 I N 1.759 122.345 120.570 0.027 0.000 2.418 52 I HA 0.546 4.686 4.170 -0.050 0.000 0.287 52 I C 0.038 176.118 176.117 -0.062 0.000 1.008 52 I CA -1.265 59.969 61.300 -0.110 0.000 1.104 52 I CB 1.801 39.593 38.000 -0.346 0.000 1.264 52 I HN 0.933 nan 8.210 nan 0.000 0.438 53 A N 7.996 130.739 122.820 -0.129 0.000 2.252 53 A HA 0.661 4.951 4.320 -0.050 0.000 0.309 53 A C -0.395 177.127 177.584 -0.105 0.000 1.285 53 A CA -0.423 51.451 52.037 -0.272 0.000 0.900 53 A CB 0.264 18.740 19.000 -0.873 0.000 1.157 53 A HN 0.689 nan 8.150 nan 0.000 0.536 54 L N 2.236 123.544 121.223 0.141 0.000 2.371 54 L HA 0.334 4.644 4.340 -0.050 0.000 0.272 54 L C 1.529 178.522 176.870 0.204 0.000 1.124 54 L CA -0.253 54.692 54.840 0.174 0.000 0.816 54 L CB 1.394 43.576 42.059 0.205 0.000 1.129 54 L HN 0.832 nan 8.230 nan 0.000 0.448 55 A N 1.670 124.574 122.820 0.140 0.000 1.984 55 A HA -0.015 4.275 4.320 -0.050 0.000 0.214 55 A C 0.937 178.599 177.584 0.130 0.000 1.173 55 A CA 0.145 52.257 52.037 0.126 0.000 0.673 55 A CB -0.151 18.900 19.000 0.085 0.000 0.830 55 A HN 0.731 nan 8.150 nan 0.000 0.453 56 E N 0.332 120.614 120.200 0.137 0.000 2.568 56 E HA -0.012 4.308 4.350 -0.050 0.000 0.262 56 E C 0.611 177.327 176.600 0.194 0.000 0.961 56 E CA 0.515 56.997 56.400 0.136 0.000 0.945 56 E CB 0.362 30.135 29.700 0.121 0.000 0.924 56 E HN 0.340 nan 8.360 nan 0.000 0.467 57 Q N 2.457 122.357 119.800 0.166 0.000 2.280 57 Q HA 0.138 4.448 4.340 -0.050 0.000 0.244 57 Q C -0.367 175.749 176.000 0.193 0.000 0.847 57 Q CA 0.294 56.233 55.803 0.227 0.000 0.945 57 Q CB 0.436 29.268 28.738 0.157 0.000 1.115 57 Q HN 0.404 nan 8.270 nan 0.000 0.513 58 K N 2.355 122.800 120.400 0.074 0.000 2.258 58 K HA 0.145 4.435 4.320 -0.050 0.000 0.284 58 K C -1.703 174.770 176.600 -0.212 0.000 1.051 58 K CA -1.628 54.639 56.287 -0.034 0.000 0.923 58 K CB 1.273 33.756 32.500 -0.029 0.000 1.046 58 K HN -0.191 nan 8.250 nan 0.000 0.474 59 P HA -0.242 nan 4.420 nan 0.000 0.216 59 P C 0.244 177.288 177.300 -0.427 0.000 1.157 59 P CA 1.587 64.151 63.100 -0.893 0.000 0.880 59 P CB 0.240 31.111 31.700 -1.382 0.000 0.791 60 E N -0.544 119.496 120.200 -0.267 0.000 2.409 60 E HA -0.091 4.229 4.350 -0.050 0.000 0.198 60 E C 1.807 178.348 176.600 -0.099 0.000 1.024 60 E CA 0.772 57.082 56.400 -0.151 0.000 0.861 60 E CB -0.686 28.954 29.700 -0.101 0.000 0.788 60 E HN 0.376 nan 8.360 nan 0.000 0.521 61 R N 0.015 120.459 120.500 -0.093 0.000 2.334 61 R HA 0.276 4.586 4.340 -0.050 0.000 0.212 61 R C 1.714 177.998 176.300 -0.026 0.000 0.897 61 R CA -0.060 56.014 56.100 -0.044 0.000 1.056 61 R CB 0.070 30.357 30.300 -0.022 0.000 1.046 61 R HN 0.172 nan 8.270 nan 0.000 0.513 62 L N 0.294 121.484 121.223 -0.054 0.000 2.131 62 L HA -0.141 4.169 4.340 -0.050 0.000 0.210 62 L C 2.158 179.035 176.870 0.010 0.000 1.092 62 L CA 1.085 55.918 54.840 -0.012 0.000 0.759 62 L CB -0.390 41.637 42.059 -0.054 0.000 0.903 62 L HN 0.005 nan 8.230 nan 0.000 0.435 63 V N -0.394 119.513 119.914 -0.012 0.000 2.379 63 V HA -0.247 3.843 4.120 -0.050 0.000 0.245 63 V C 2.104 178.207 176.094 0.016 0.000 1.044 63 V CA 1.723 64.026 62.300 0.005 0.000 1.036 63 V CB -0.392 31.426 31.823 -0.007 0.000 0.664 63 V HN 0.408 nan 8.190 nan 0.000 0.453 64 D N 0.335 120.738 120.400 0.005 0.000 2.144 64 D HA -0.110 4.500 4.640 -0.050 0.000 0.199 64 D C 2.206 178.514 176.300 0.013 0.000 0.984 64 D CA 1.575 55.578 54.000 0.004 0.000 0.834 64 D CB -0.145 40.653 40.800 -0.003 0.000 0.955 64 D HN 0.438 nan 8.370 nan 0.000 0.465 65 A N 0.375 123.214 122.820 0.032 0.000 1.898 65 A HA -0.142 4.148 4.320 -0.050 0.000 0.216 65 A C 2.378 180.022 177.584 0.101 0.000 1.181 65 A CA 1.930 54.002 52.037 0.058 0.000 0.620 65 A CB -0.863 18.191 19.000 0.090 0.000 0.819 65 A HN 0.181 nan 8.150 nan 0.000 0.442 66 T N 0.428 115.054 114.554 0.121 0.000 2.720 66 T HA -0.102 4.218 4.350 -0.050 0.000 0.268 66 T C 1.353 176.138 174.700 0.143 0.000 1.037 66 T CA 1.263 63.470 62.100 0.177 0.000 1.144 66 T CB -0.279 68.657 68.868 0.113 0.000 0.864 66 T HN 0.174 nan 8.240 nan 0.000 0.444 67 L N 1.631 122.890 121.223 0.060 0.000 2.700 67 L HA 0.084 4.394 4.340 -0.050 0.000 0.240 67 L C 2.148 178.998 176.870 -0.033 0.000 1.162 67 L CA 1.111 55.965 54.840 0.023 0.000 0.874 67 L CB -1.012 41.054 42.059 0.012 0.000 1.001 67 L HN 0.253 nan 8.230 nan 0.000 0.447 68 Q N -1.473 118.256 119.800 -0.118 0.000 2.402 68 Q HA 0.007 4.317 4.340 -0.050 0.000 0.206 68 Q C 0.958 176.736 176.000 -0.370 0.000 0.919 68 Q CA 0.638 56.281 55.803 -0.267 0.000 0.923 68 Q CB 0.212 28.715 28.738 -0.392 0.000 1.048 68 Q HN 0.619 nan 8.270 nan 0.000 0.515 69 H N -1.123 117.963 119.070 0.027 0.000 2.594 69 H HA 0.443 4.969 4.556 -0.050 0.000 0.279 69 H C 0.482 175.827 175.328 0.028 0.000 1.042 69 H CA 0.336 56.401 56.048 0.028 0.000 1.177 69 H CB 1.079 30.863 29.762 0.036 0.000 1.524 69 H HN 0.137 nan 8.280 nan 0.000 0.537 70 G N -0.660 108.191 108.800 0.086 0.000 2.523 70 G HA2 0.092 4.022 3.960 -0.050 0.000 0.291 70 G HA3 0.092 4.022 3.960 -0.050 0.000 0.291 70 G C -0.142 174.782 174.900 0.040 0.000 1.450 70 G CA -0.606 44.535 45.100 0.069 0.000 0.790 70 G HN -0.037 nan 8.290 nan 0.000 0.496 71 E N -0.487 119.732 120.200 0.033 0.000 2.047 71 E HA 0.208 4.528 4.350 -0.050 0.000 0.191 71 E C 1.235 177.850 176.600 0.026 0.000 0.987 71 E CA 1.556 57.969 56.400 0.023 0.000 0.799 71 E CB 0.171 29.881 29.700 0.018 0.000 0.752 71 E HN 0.874 nan 8.360 nan 0.000 0.449 72 A N 0.028 122.869 122.820 0.036 0.000 2.609 72 A HA 0.620 4.910 4.320 -0.050 0.000 0.291 72 A C -1.131 176.487 177.584 0.056 0.000 1.096 72 A CA -0.697 51.363 52.037 0.039 0.000 0.684 72 A CB 1.029 20.048 19.000 0.032 0.000 1.282 72 A HN 0.043 nan 8.150 nan 0.000 0.412 73 I N 1.325 121.929 120.570 0.056 0.000 2.312 73 I HA 0.196 4.336 4.170 -0.050 0.000 0.290 73 I C 0.690 176.853 176.117 0.077 0.000 1.008 73 I CA 0.009 61.351 61.300 0.070 0.000 1.226 73 I CB 1.537 39.569 38.000 0.052 0.000 1.371 73 I HN 1.014 nan 8.210 nan 0.000 0.468 74 D N 3.837 124.308 120.400 0.119 0.000 2.162 74 D HA -0.032 4.578 4.640 -0.050 0.000 0.205 74 D C 0.116 176.489 176.300 0.122 0.000 0.964 74 D CA 1.134 55.219 54.000 0.142 0.000 0.847 74 D CB 0.560 41.502 40.800 0.235 0.000 0.988 74 D HN 0.489 nan 8.370 nan 0.000 0.480 75 T N -0.132 114.478 114.554 0.094 0.000 2.912 75 T HA 0.508 4.828 4.350 -0.050 0.000 0.299 75 T C -0.643 174.037 174.700 -0.034 0.000 1.052 75 T CA -0.635 61.468 62.100 0.004 0.000 0.996 75 T CB 2.010 70.810 68.868 -0.113 0.000 1.070 75 T HN -0.039 nan 8.240 nan 0.000 0.465 76 I N 2.248 122.786 120.570 -0.054 0.000 2.436 76 I HA 0.470 4.610 4.170 -0.050 0.000 0.289 76 I C -0.695 175.343 176.117 -0.132 0.000 1.010 76 I CA -1.131 60.117 61.300 -0.085 0.000 1.098 76 I CB 2.019 39.957 38.000 -0.104 0.000 1.266 76 I HN 0.270 nan 8.210 nan 0.000 0.434 77 V N 4.800 124.645 119.914 -0.115 0.000 2.311 77 V HA 0.162 4.252 4.120 -0.050 0.000 0.275 77 V C 0.487 176.515 176.094 -0.110 0.000 1.022 77 V CA -0.361 61.865 62.300 -0.123 0.000 0.830 77 V CB 1.333 33.100 31.823 -0.094 0.000 1.012 77 V HN 0.784 nan 8.190 nan 0.000 0.452 78 S N 4.385 119.953 115.700 -0.220 0.000 3.483 78 S HA 0.115 4.555 4.470 -0.050 0.000 0.274 78 S C 0.697 175.333 174.600 0.060 0.000 1.289 78 S CA -0.529 57.591 58.200 -0.133 0.000 0.938 78 S CB -0.726 62.203 63.200 -0.451 0.000 1.453 78 S HN 0.777 nan 8.310 nan 0.000 0.494 79 N N 4.405 123.186 118.700 0.134 0.000 3.103 79 N HA 0.029 4.739 4.740 -0.050 0.000 0.305 79 N C -0.714 175.046 175.510 0.415 0.000 1.232 79 N CA -0.186 52.996 53.050 0.220 0.000 1.190 79 N CB -0.055 38.541 38.487 0.182 0.000 1.461 79 N HN 0.505 nan 8.380 nan 0.000 0.538 80 D N 1.444 122.081 120.400 0.395 0.000 2.345 80 D HA 0.116 4.726 4.640 -0.050 0.000 0.247 80 D C -0.086 176.429 176.300 0.359 0.000 1.108 80 D CA 0.301 54.480 54.000 0.299 0.000 0.894 80 D CB 0.909 41.840 40.800 0.219 0.000 1.203 80 D HN 0.564 nan 8.370 nan 0.000 0.430 81 Y N -0.648 119.563 120.300 -0.149 0.000 2.705 81 Y HA 0.692 5.211 4.550 -0.052 0.000 0.332 81 Y C -1.927 173.847 175.900 -0.210 0.000 1.221 81 Y CA -1.176 56.842 58.100 -0.137 0.000 1.059 81 Y CB 1.563 39.904 38.460 -0.199 0.000 1.298 81 Y HN 0.288 nan 8.280 nan 0.000 0.459 82 I N 3.323 123.640 120.570 -0.422 0.000 2.644 82 I HA 0.365 4.505 4.170 -0.050 0.000 0.291 82 I C -2.690 173.297 176.117 -0.217 0.000 1.180 82 I CA -2.650 58.329 61.300 -0.534 0.000 1.040 82 I CB 3.048 40.928 38.000 -0.199 0.000 1.255 82 I HN 0.534 nan 8.210 nan 0.000 0.422 83 P HA 0.009 nan 4.420 nan 0.000 0.264 83 P C -0.823 176.424 177.300 -0.088 0.000 1.183 83 P CA -0.046 63.010 63.100 -0.074 0.000 0.763 83 P CB 0.630 32.287 31.700 -0.072 0.000 0.807 84 R N 4.687 125.118 120.500 -0.115 0.000 2.543 84 R HA 0.145 4.455 4.340 -0.050 0.000 0.277 84 R C -0.979 175.270 176.300 -0.086 0.000 1.074 84 R CA -1.034 55.008 56.100 -0.097 0.000 1.076 84 R CB 0.145 30.364 30.300 -0.134 0.000 0.993 84 R HN 0.418 nan 8.270 nan 0.000 0.459 85 P HA 0.041 nan 4.420 nan 0.000 0.258 85 P C 0.561 177.810 177.300 -0.084 0.000 1.416 85 P CA 0.283 63.332 63.100 -0.085 0.000 0.927 85 P CB 0.383 32.038 31.700 -0.076 0.000 1.444 86 M N 0.981 120.533 119.600 -0.080 0.000 2.279 86 M HA -0.178 4.272 4.480 -0.050 0.000 0.264 86 M C 1.849 178.092 176.300 -0.096 0.000 1.062 86 M CA 2.046 57.303 55.300 -0.073 0.000 1.099 86 M CB -0.742 31.815 32.600 -0.072 0.000 1.394 86 M HN 0.170 nan 8.290 nan 0.000 0.426 87 N N 0.116 118.707 118.700 -0.182 0.000 2.272 87 N HA -0.197 4.513 4.740 -0.050 0.000 0.185 87 N C 1.453 176.790 175.510 -0.288 0.000 1.014 87 N CA 0.949 53.726 53.050 -0.455 0.000 0.870 87 N CB -0.269 37.675 38.487 -0.905 0.000 0.975 87 N HN 0.276 nan 8.380 nan 0.000 0.433 88 R N 0.114 120.523 120.500 -0.152 0.000 2.391 88 R HA 0.288 4.598 4.340 -0.050 0.000 0.249 88 R C -0.343 175.951 176.300 -0.010 0.000 0.957 88 R CA -0.326 55.748 56.100 -0.043 0.000 1.093 88 R CB 0.003 30.275 30.300 -0.046 0.000 1.156 88 R HN 0.262 nan 8.270 nan 0.000 0.526 89 L N 3.025 124.237 121.223 -0.018 0.000 2.455 89 L HA 0.124 4.434 4.340 -0.050 0.000 0.272 89 L C -1.737 175.146 176.870 0.021 0.000 1.174 89 L CA -1.492 53.349 54.840 0.001 0.000 0.869 89 L CB 0.288 42.347 42.059 0.001 0.000 1.130 89 L HN -0.046 nan 8.230 nan 0.000 0.474 90 P HA 0.083 nan 4.420 nan 0.000 0.277 90 P C 0.644 177.962 177.300 0.031 0.000 1.271 90 P CA -0.537 62.583 63.100 0.032 0.000 0.795 90 P CB 1.399 33.116 31.700 0.029 0.000 1.101 91 L N -0.672 120.571 121.223 0.033 0.000 2.023 91 L HA -0.005 4.304 4.340 -0.050 0.000 0.205 91 L C 1.365 178.252 176.870 0.029 0.000 1.073 91 L CA 1.218 56.078 54.840 0.034 0.000 0.745 91 L CB -0.295 41.784 42.059 0.033 0.000 0.900 91 L HN 0.446 nan 8.230 nan 0.000 0.435 92 E N -0.947 119.268 120.200 0.024 0.000 2.392 92 E HA 0.115 4.435 4.350 -0.050 0.000 0.264 92 E C 0.897 177.508 176.600 0.017 0.000 1.024 92 E CA 0.545 56.957 56.400 0.020 0.000 0.903 92 E CB 0.544 30.254 29.700 0.017 0.000 0.963 92 E HN 0.414 nan 8.360 nan 0.000 0.432 93 G N 2.966 111.775 108.800 0.015 0.000 2.302 93 G HA2 -0.321 3.608 3.960 -0.050 0.000 0.263 93 G HA3 -0.321 3.608 3.960 -0.050 0.000 0.263 93 G C 0.535 175.443 174.900 0.013 0.000 0.995 93 G CA 0.665 45.772 45.100 0.012 0.000 0.622 93 G HN 0.544 nan 8.290 nan 0.000 0.538 94 T N 2.267 116.832 114.554 0.018 0.000 2.870 94 T HA 0.486 4.806 4.350 -0.050 0.000 0.300 94 T C 1.016 175.729 174.700 0.021 0.000 0.989 94 T CA 0.490 62.601 62.100 0.019 0.000 1.139 94 T CB 1.227 70.111 68.868 0.026 0.000 0.920 94 T HN 1.197 nan 8.240 nan 0.000 0.537 95 S N 2.251 117.962 115.700 0.018 0.000 2.579 95 S HA 0.055 4.495 4.470 -0.050 0.000 0.275 95 S C 1.326 175.942 174.600 0.027 0.000 1.345 95 S CA -0.648 57.563 58.200 0.018 0.000 1.031 95 S CB 0.697 63.905 63.200 0.013 0.000 0.892 95 S HN 0.854 nan 8.310 nan 0.000 0.529 96 E N 1.825 122.039 120.200 0.024 0.000 2.160 96 E HA -0.172 4.148 4.350 -0.050 0.000 0.195 96 E C 2.049 178.670 176.600 0.036 0.000 0.991 96 E CA 1.164 57.581 56.400 0.029 0.000 0.810 96 E CB -0.587 29.124 29.700 0.018 0.000 0.742 96 E HN 0.857 nan 8.360 nan 0.000 0.466 97 A N 1.260 124.096 122.820 0.028 0.000 1.902 97 A HA -0.220 4.070 4.320 -0.050 0.000 0.217 97 A C 1.806 179.410 177.584 0.035 0.000 1.181 97 A CA 1.893 53.947 52.037 0.028 0.000 0.623 97 A CB -0.507 18.504 19.000 0.018 0.000 0.818 97 A HN 0.279 nan 8.150 nan 0.000 0.443 98 D N -0.039 120.379 120.400 0.030 0.000 2.117 98 D HA -0.088 4.522 4.640 -0.050 0.000 0.198 98 D C 1.861 178.193 176.300 0.055 0.000 0.982 98 D CA 1.028 55.045 54.000 0.027 0.000 0.828 98 D CB -0.373 40.436 40.800 0.016 0.000 0.967 98 D HN 0.507 nan 8.370 nan 0.000 0.464 99 I N 0.677 121.294 120.570 0.080 0.000 2.127 99 I HA -0.290 3.850 4.170 -0.050 0.000 0.241 99 I C 2.511 178.769 176.117 0.235 0.000 1.075 99 I CA 1.238 62.628 61.300 0.149 0.000 1.334 99 I CB -0.135 37.947 38.000 0.136 0.000 1.040 99 I HN -0.061 nan 8.210 nan 0.000 0.405 100 R N 0.117 120.709 120.500 0.154 0.000 2.081 100 R HA -0.219 4.091 4.340 -0.050 0.000 0.235 100 R C 2.321 178.718 176.300 0.163 0.000 1.131 100 R CA 1.455 57.648 56.100 0.155 0.000 0.960 100 R CB -0.391 29.953 30.300 0.074 0.000 0.856 100 R HN 0.461 nan 8.270 nan 0.000 0.436 101 Q N 0.404 120.262 119.800 0.095 0.000 2.170 101 Q HA -0.210 4.100 4.340 -0.050 0.000 0.203 101 Q C 2.003 178.021 176.000 0.031 0.000 0.976 101 Q CA 1.406 57.240 55.803 0.052 0.000 0.858 101 Q CB 0.041 28.785 28.738 0.009 0.000 0.907 101 Q HN 0.148 nan 8.270 nan 0.000 0.433 102 M N -0.335 119.285 119.600 0.033 0.000 2.067 102 M HA -0.110 4.340 4.480 -0.050 0.000 0.260 102 M C 1.332 177.555 176.300 -0.128 0.000 1.069 102 M CA 1.721 56.976 55.300 -0.074 0.000 1.117 102 M CB -0.307 32.214 32.600 -0.132 0.000 1.334 102 M HN 0.275 nan 8.290 nan 0.000 0.407 103 F N -0.356 119.594 119.950 -0.001 0.000 2.234 103 F HA -0.113 4.382 4.527 -0.053 0.000 0.299 103 F C 2.378 178.193 175.800 0.025 0.000 1.087 103 F CA 1.335 59.337 58.000 0.004 0.000 1.340 103 F CB -0.607 38.395 39.000 0.004 0.000 1.031 103 F HN 0.196 nan 8.300 nan 0.000 0.500 104 E N 0.711 121.034 120.200 0.205 0.000 2.031 104 E HA -0.178 4.142 4.350 -0.050 0.000 0.193 104 E C 2.236 178.924 176.600 0.147 0.000 0.994 104 E CA 1.547 58.043 56.400 0.160 0.000 0.800 104 E CB -0.428 29.344 29.700 0.121 0.000 0.752 104 E HN 0.220 nan 8.360 nan 0.000 0.447 105 A N -0.149 122.696 122.820 0.041 0.000 1.929 105 A HA -0.016 4.274 4.320 -0.050 0.000 0.216 105 A C 2.126 179.690 177.584 -0.033 0.000 1.176 105 A CA 1.168 53.171 52.037 -0.056 0.000 0.628 105 A CB -0.337 18.527 19.000 -0.226 0.000 0.816 105 A HN 0.311 nan 8.150 nan 0.000 0.444 106 L N -1.169 120.035 121.223 -0.032 0.000 2.513 106 L HA 0.110 4.420 4.340 -0.050 0.000 0.222 106 L C 1.689 178.581 176.870 0.037 0.000 1.096 106 L CA 0.840 55.656 54.840 -0.039 0.000 0.857 106 L CB 0.253 42.197 42.059 -0.190 0.000 1.026 106 L HN 0.356 nan 8.230 nan 0.000 0.469 107 S N -1.197 114.563 115.700 0.100 0.000 3.084 107 S HA 0.218 4.658 4.470 -0.050 0.000 0.262 107 S C 1.617 176.319 174.600 0.170 0.000 1.081 107 S CA -0.217 58.062 58.200 0.131 0.000 0.855 107 S CB 0.335 63.640 63.200 0.175 0.000 0.857 107 S HN 0.077 nan 8.310 nan 0.000 0.449 108 I N 1.462 122.148 120.570 0.193 0.000 2.333 108 I HA -0.016 4.123 4.170 -0.050 0.000 0.246 108 I C 2.104 178.337 176.117 0.193 0.000 1.106 108 I CA 1.096 62.494 61.300 0.165 0.000 1.411 108 I CB -0.193 37.893 38.000 0.142 0.000 1.082 108 I HN 0.187 nan 8.210 nan 0.000 0.420 109 F N 3.232 123.232 119.950 0.084 0.000 2.095 109 F HA -0.125 4.371 4.527 -0.051 0.000 0.298 109 F C -0.569 175.291 175.800 0.100 0.000 1.104 109 F CA 1.575 59.623 58.000 0.079 0.000 1.232 109 F CB -1.523 37.535 39.000 0.097 0.000 0.987 109 F HN 0.010 nan 8.300 nan 0.000 0.475 110 P HA -0.162 nan 4.420 nan 0.000 0.218 110 P C 2.092 179.590 177.300 0.330 0.000 1.149 110 P CA 1.732 65.109 63.100 0.462 0.000 0.817 110 P CB -0.196 31.837 31.700 0.554 0.000 0.785 111 I N -0.716 119.971 120.570 0.194 0.000 2.252 111 I HA -0.189 3.951 4.170 -0.050 0.000 0.245 111 I C 2.617 178.770 176.117 0.060 0.000 1.102 111 I CA 1.094 62.461 61.300 0.111 0.000 1.385 111 I CB -0.530 37.508 38.000 0.064 0.000 1.064 111 I HN -0.153 nan 8.210 nan 0.000 0.414 112 L N 0.031 121.259 121.223 0.008 0.000 2.046 112 L HA -0.233 4.077 4.340 -0.050 0.000 0.208 112 L C 2.556 179.376 176.870 -0.083 0.000 1.077 112 L CA 1.183 55.986 54.840 -0.063 0.000 0.747 112 L CB -0.529 41.449 42.059 -0.135 0.000 0.896 112 L HN 0.328 nan 8.230 nan 0.000 0.432 113 L N -0.137 121.021 121.223 -0.107 0.000 1.955 113 L HA -0.301 4.009 4.340 -0.050 0.000 0.213 113 L C 2.643 179.512 176.870 -0.002 0.000 1.072 113 L CA 1.665 56.447 54.840 -0.095 0.000 0.755 113 L CB -0.343 41.685 42.059 -0.051 0.000 0.888 113 L HN 0.283 nan 8.230 nan 0.000 0.432 114 L N -0.243 121.038 121.223 0.097 0.000 1.978 114 L HA -0.369 3.941 4.340 -0.050 0.000 0.218 114 L C 2.671 179.583 176.870 0.069 0.000 1.075 114 L CA 2.182 57.106 54.840 0.139 0.000 0.767 114 L CB -0.552 41.677 42.059 0.283 0.000 0.890 114 L HN 0.555 nan 8.230 nan 0.000 0.434 115 Q N -0.297 119.533 119.800 0.050 0.000 2.118 115 Q HA -0.300 4.010 4.340 -0.050 0.000 0.211 115 Q C 2.154 178.158 176.000 0.006 0.000 0.998 115 Q CA 3.048 58.864 55.803 0.022 0.000 0.872 115 Q CB -0.169 28.574 28.738 0.007 0.000 0.925 115 Q HN 0.705 nan 8.270 nan 0.000 0.414 116 S N -0.806 114.888 115.700 -0.010 0.000 2.447 116 S HA -0.012 4.428 4.470 -0.050 0.000 0.233 116 S C 1.834 176.429 174.600 -0.009 0.000 1.006 116 S CA 0.819 59.008 58.200 -0.018 0.000 0.957 116 S CB -0.131 63.044 63.200 -0.042 0.000 0.773 116 S HN 0.494 nan 8.310 nan 0.000 0.507 117 A N 1.192 124.012 122.820 0.000 0.000 2.132 117 A HA 0.373 4.663 4.320 -0.050 0.000 0.213 117 A C 1.977 179.569 177.584 0.013 0.000 1.154 117 A CA 0.297 52.337 52.037 0.005 0.000 0.753 117 A CB -0.579 18.424 19.000 0.005 0.000 0.826 117 A HN 0.548 nan 8.150 nan 0.000 0.469 118 I N 0.123 120.703 120.570 0.017 0.000 2.091 118 I HA -0.367 3.773 4.170 -0.050 0.000 0.239 118 I C 3.018 179.142 176.117 0.012 0.000 1.061 118 I CA 1.463 62.773 61.300 0.017 0.000 1.317 118 I CB -0.427 37.583 38.000 0.017 0.000 1.031 118 I HN 0.365 nan 8.210 nan 0.000 0.401 119 A N 1.105 123.929 122.820 0.008 0.000 1.883 119 A HA -0.138 4.152 4.320 -0.050 0.000 0.217 119 A C 0.148 177.736 177.584 0.007 0.000 1.186 119 A CA 2.017 54.057 52.037 0.006 0.000 0.624 119 A CB -2.015 16.987 19.000 0.003 0.000 0.822 119 A HN 0.347 nan 8.150 nan 0.000 0.444 120 P HA -0.052 nan 4.420 nan 0.000 0.218 120 P C 1.301 178.610 177.300 0.014 0.000 1.152 120 P CA 0.641 63.747 63.100 0.010 0.000 0.826 120 P CB -0.122 31.583 31.700 0.009 0.000 0.790 121 L N 0.145 121.377 121.223 0.016 0.000 2.131 121 L HA -0.058 4.252 4.340 -0.050 0.000 0.210 121 L C 2.960 179.840 176.870 0.018 0.000 1.092 121 L CA 1.631 56.483 54.840 0.020 0.000 0.759 121 L CB -1.413 40.659 42.059 0.022 0.000 0.903 121 L HN -0.096 nan 8.230 nan 0.000 0.435 122 R N -0.480 120.029 120.500 0.014 0.000 2.062 122 R HA -0.089 4.220 4.340 -0.050 0.000 0.229 122 R C 2.171 178.477 176.300 0.011 0.000 1.128 122 R CA 1.278 57.385 56.100 0.012 0.000 0.960 122 R CB -0.264 30.041 30.300 0.009 0.000 0.855 122 R HN 0.284 nan 8.270 nan 0.000 0.432 123 A N 0.318 123.144 122.820 0.010 0.000 2.125 123 A HA -0.014 4.276 4.320 -0.050 0.000 0.219 123 A C 2.104 179.694 177.584 0.010 0.000 1.156 123 A CA 1.435 53.477 52.037 0.008 0.000 0.671 123 A CB -0.462 18.542 19.000 0.007 0.000 0.794 123 A HN 0.538 nan 8.150 nan 0.000 0.459 124 A N -1.949 120.878 122.820 0.013 0.000 2.169 124 A HA 0.410 4.700 4.320 -0.050 0.000 0.212 124 A C 1.786 179.379 177.584 0.015 0.000 1.153 124 A CA 1.259 53.306 52.037 0.015 0.000 0.756 124 A CB -0.604 18.408 19.000 0.020 0.000 0.813 124 A HN 1.801 nan 8.150 nan 0.000 0.471 125 G N -2.787 106.021 108.800 0.014 0.000 2.144 125 G HA2 0.363 4.293 3.960 -0.050 0.000 0.218 125 G HA3 0.363 4.293 3.960 -0.050 0.000 0.218 125 G C 1.018 175.928 174.900 0.017 0.000 0.988 125 G CA 0.284 45.392 45.100 0.014 0.000 0.659 125 G HN 2.387 nan 8.290 nan 0.000 0.522 126 G N -1.790 107.022 108.800 0.021 0.000 2.357 126 G HA2 0.629 4.559 3.960 -0.050 0.000 0.643 126 G HA3 0.629 4.559 3.960 -0.050 0.000 0.643 126 G C -0.361 174.559 174.900 0.034 0.000 1.358 126 G CA 1.048 46.163 45.100 0.025 0.000 0.986 126 G HN 2.477 nan 8.290 nan 0.000 0.620 127 A N -0.847 121.998 122.820 0.041 0.000 2.483 127 A HA 0.963 5.253 4.320 -0.050 0.000 0.294 127 A C -0.400 177.224 177.584 0.067 0.000 1.077 127 A CA 0.438 52.507 52.037 0.054 0.000 0.633 127 A CB 0.931 19.958 19.000 0.045 0.000 1.318 127 A HN 2.032 nan 8.150 nan 0.000 0.455 128 S N -0.436 115.313 115.700 0.082 0.000 2.473 128 S HA 0.660 5.100 4.470 -0.050 0.000 0.307 128 S C -0.982 173.671 174.600 0.089 0.000 1.094 128 S CA -0.428 57.850 58.200 0.130 0.000 1.070 128 S CB 1.486 64.782 63.200 0.160 0.000 1.019 128 S HN 1.023 nan 8.310 nan 0.000 0.480 129 V N 4.513 124.491 119.914 0.106 0.000 2.444 129 V HA 0.533 4.623 4.120 -0.050 0.000 0.294 129 V C -0.718 175.431 176.094 0.092 0.000 1.022 129 V CA -0.519 61.788 62.300 0.012 0.000 0.850 129 V CB 1.183 33.003 31.823 -0.006 0.000 0.992 129 V HN 0.794 nan 8.190 nan 0.000 0.426 130 I N 5.203 125.753 120.570 -0.033 0.000 2.411 130 I HA 0.462 4.602 4.170 -0.050 0.000 0.284 130 I C -0.991 175.097 176.117 -0.048 0.000 1.012 130 I CA -0.209 61.148 61.300 0.095 0.000 1.119 130 I CB 1.332 39.363 38.000 0.052 0.000 1.261 130 I HN 0.391 nan 8.210 nan 0.000 0.448 131 F N 6.314 126.328 119.950 0.108 0.000 2.411 131 F HA 0.402 4.902 4.527 -0.046 0.000 0.350 131 F C 0.334 176.173 175.800 0.066 0.000 1.114 131 F CA -0.740 57.318 58.000 0.095 0.000 1.135 131 F CB 0.843 39.907 39.000 0.107 0.000 1.120 131 F HN 0.172 nan 8.300 nan 0.000 0.495 132 I N 3.490 124.170 120.570 0.184 0.000 2.312 132 I HA 0.192 4.332 4.170 -0.050 0.000 0.291 132 I C 0.811 177.093 176.117 0.276 0.000 1.031 132 I CA -0.168 61.174 61.300 0.071 0.000 1.293 132 I CB 0.327 38.215 38.000 -0.186 0.000 1.403 132 I HN 0.781 nan 8.210 nan 0.000 0.484 133 T N 2.151 116.867 114.554 0.271 0.000 2.312 133 T HA 0.511 4.831 4.350 -0.050 0.000 0.175 133 T C 0.423 175.342 174.700 0.366 0.000 0.727 133 T CA -0.262 62.020 62.100 0.304 0.000 1.333 133 T CB 1.212 70.223 68.868 0.238 0.000 2.928 133 T HN 0.498 nan 8.240 nan 0.000 0.403 134 S N -1.070 114.817 115.700 0.310 0.000 2.611 134 S HA 0.417 4.857 4.470 -0.050 0.000 0.270 134 S C 0.894 175.732 174.600 0.397 0.000 1.131 134 S CA 0.193 58.590 58.200 0.328 0.000 0.826 134 S CB 1.028 64.337 63.200 0.183 0.000 1.095 134 S HN 1.023 nan 8.310 nan 0.000 0.461 135 S N 1.333 117.264 115.700 0.385 0.000 2.400 135 S HA -0.125 4.315 4.470 -0.050 0.000 0.232 135 S C 1.905 176.675 174.600 0.284 0.000 1.025 135 S CA 1.714 60.187 58.200 0.455 0.000 0.993 135 S CB -1.246 62.197 63.200 0.405 0.000 0.808 135 S HN 1.579 nan 8.310 nan 0.000 0.478 136 V N -0.211 119.811 119.914 0.179 0.000 3.444 136 V HA 0.341 4.431 4.120 -0.050 0.000 0.271 136 V C 2.008 178.089 176.094 -0.022 0.000 1.188 136 V CA 0.946 63.281 62.300 0.059 0.000 1.168 136 V CB -1.477 30.377 31.823 0.052 0.000 0.810 136 V HN 0.460 nan 8.190 nan 0.000 0.500 137 G N 0.052 108.865 108.800 0.022 0.000 2.534 137 G HA2 -0.092 3.838 3.960 -0.050 0.000 0.217 137 G HA3 -0.092 3.838 3.960 -0.050 0.000 0.217 137 G C 1.478 176.199 174.900 -0.298 0.000 1.128 137 G CA 0.775 45.838 45.100 -0.062 0.000 0.784 137 G HN 0.522 nan 8.290 nan 0.000 0.542 138 K N -1.168 118.994 120.400 -0.398 0.000 2.548 138 K HA 0.349 4.639 4.320 -0.050 0.000 0.209 138 K C 0.614 177.074 176.600 -0.233 0.000 1.420 138 K CA 0.798 56.777 56.287 -0.514 0.000 0.985 138 K CB 0.823 32.662 32.500 -1.101 0.000 1.249 138 K HN 0.215 nan 8.250 nan 0.000 0.557 139 K N 2.287 122.624 120.400 -0.105 0.000 2.426 139 K HA 0.488 4.778 4.320 -0.050 0.000 0.254 139 K C -2.888 173.709 176.600 -0.004 0.000 0.936 139 K CA -2.112 54.156 56.287 -0.033 0.000 0.801 139 K CB 0.832 33.344 32.500 0.021 0.000 1.139 139 K HN -0.039 nan 8.250 nan 0.000 0.424 140 P HA 0.317 nan 4.420 nan 0.000 0.271 140 P C -0.820 176.456 177.300 -0.041 0.000 1.216 140 P CA -0.227 62.854 63.100 -0.032 0.000 0.776 140 P CB 0.741 32.422 31.700 -0.033 0.000 0.881 141 L N 2.185 123.336 121.223 -0.119 0.000 2.385 141 L HA 0.388 4.698 4.340 -0.050 0.000 0.273 141 L C 1.545 178.229 176.870 -0.310 0.000 0.990 141 L CA -0.883 53.789 54.840 -0.280 0.000 0.821 141 L CB 1.987 43.727 42.059 -0.532 0.000 1.279 141 L HN 0.332 nan 8.230 nan 0.000 0.412 142 A N 2.848 125.544 122.820 -0.206 0.000 2.024 142 A HA -0.217 4.073 4.320 -0.050 0.000 0.220 142 A C 1.444 179.025 177.584 -0.005 0.000 1.164 142 A CA 1.719 53.727 52.037 -0.048 0.000 0.643 142 A CB -0.605 18.435 19.000 0.067 0.000 0.806 142 A HN 0.815 nan 8.150 nan 0.000 0.451 143 Y N -2.208 118.107 120.300 0.026 0.000 2.461 143 Y HA 0.411 4.936 4.550 -0.043 0.000 0.277 143 Y C 0.275 176.167 175.900 -0.015 0.000 1.182 143 Y CA -0.065 58.035 58.100 -0.000 0.000 1.276 143 Y CB -0.968 37.484 38.460 -0.014 0.000 1.087 143 Y HN 0.276 nan 8.280 nan 0.000 0.519 144 N N 1.976 120.610 118.700 -0.109 0.000 2.644 144 N HA 0.170 4.880 4.740 -0.050 0.000 0.313 144 N C -2.253 173.258 175.510 0.001 0.000 1.863 144 N CA -1.265 51.770 53.050 -0.026 0.000 0.918 144 N CB 0.667 39.146 38.487 -0.012 0.000 1.320 144 N HN 0.116 nan 8.380 nan 0.000 0.490 145 P HA -0.085 nan 4.420 nan 0.000 0.226 145 P C 0.671 177.983 177.300 0.021 0.000 1.153 145 P CA 0.901 64.008 63.100 0.013 0.000 0.777 145 P CB 0.597 32.311 31.700 0.023 0.000 0.794 146 L N -2.904 118.333 121.223 0.023 0.000 2.445 146 L HA 0.121 4.431 4.340 -0.050 0.000 0.207 146 L C 2.739 179.562 176.870 -0.080 0.000 1.053 146 L CA 0.202 55.038 54.840 -0.007 0.000 0.841 146 L CB -0.829 41.238 42.059 0.015 0.000 1.074 146 L HN -0.194 nan 8.230 nan 0.000 0.479 147 Y N 1.147 121.350 120.300 -0.162 0.000 2.224 147 Y HA -0.137 4.383 4.550 -0.050 0.000 0.289 147 Y C 2.208 177.998 175.900 -0.184 0.000 1.146 147 Y CA 1.640 59.625 58.100 -0.191 0.000 1.182 147 Y CB -0.238 38.134 38.460 -0.147 0.000 0.983 147 Y HN 0.080 nan 8.280 nan 0.000 0.524 148 G N 0.484 109.266 108.800 -0.029 0.000 2.453 148 G HA2 -0.221 3.709 3.960 -0.050 0.000 0.215 148 G HA3 -0.221 3.709 3.960 -0.050 0.000 0.215 148 G C -0.569 174.236 174.900 -0.157 0.000 1.201 148 G CA 1.009 46.049 45.100 -0.099 0.000 0.784 148 G HN 0.345 nan 8.290 nan 0.000 0.545 149 P HA -0.139 nan 4.420 nan 0.000 0.216 149 P C 2.219 179.396 177.300 -0.204 0.000 1.157 149 P CA 2.294 65.343 63.100 -0.086 0.000 0.880 149 P CB -0.190 31.530 31.700 0.034 0.000 0.791 150 A N -0.515 121.987 122.820 -0.529 0.000 1.902 150 A HA -0.211 4.079 4.320 -0.050 0.000 0.217 150 A C 2.253 179.640 177.584 -0.329 0.000 1.181 150 A CA 1.478 53.122 52.037 -0.655 0.000 0.623 150 A CB -0.896 17.595 19.000 -0.849 0.000 0.818 150 A HN 0.000 nan 8.150 nan 0.000 0.443 151 R N -0.447 119.839 120.500 -0.356 0.000 2.092 151 R HA 0.010 4.320 4.340 -0.050 0.000 0.231 151 R C 2.372 178.592 176.300 -0.135 0.000 1.119 151 R CA 1.281 57.225 56.100 -0.261 0.000 0.970 151 R CB -1.087 28.997 30.300 -0.361 0.000 0.864 151 R HN 0.529 nan 8.270 nan 0.000 0.440 152 A N 1.168 123.910 122.820 -0.131 0.000 1.930 152 A HA -0.039 4.251 4.320 -0.050 0.000 0.217 152 A C 2.362 179.906 177.584 -0.067 0.000 1.175 152 A CA 1.639 53.618 52.037 -0.097 0.000 0.627 152 A CB -0.456 18.493 19.000 -0.084 0.000 0.815 152 A HN 0.317 nan 8.150 nan 0.000 0.443 153 A N -0.921 121.878 122.820 -0.036 0.000 1.933 153 A HA -0.086 4.204 4.320 -0.050 0.000 0.218 153 A C 2.271 179.822 177.584 -0.054 0.000 1.175 153 A CA 2.249 54.282 52.037 -0.005 0.000 0.628 153 A CB -1.159 17.894 19.000 0.088 0.000 0.814 153 A HN 0.420 nan 8.150 nan 0.000 0.444 154 T N -0.591 113.920 114.554 -0.073 0.000 2.904 154 T HA -0.055 4.265 4.350 -0.050 0.000 0.267 154 T C 1.816 176.406 174.700 -0.183 0.000 1.059 154 T CA 1.316 63.327 62.100 -0.149 0.000 1.137 154 T CB -0.232 68.585 68.868 -0.084 0.000 0.879 154 T HN 0.151 nan 8.240 nan 0.000 0.467 155 V N 1.690 121.555 119.914 -0.082 0.000 2.358 155 V HA -0.112 3.978 4.120 -0.050 0.000 0.246 155 V C 2.869 178.908 176.094 -0.092 0.000 1.047 155 V CA 1.565 63.844 62.300 -0.035 0.000 1.035 155 V CB -1.073 30.755 31.823 0.009 0.000 0.658 155 V HN 0.509 nan 8.190 nan 0.000 0.452 156 A N -0.216 122.545 122.820 -0.097 0.000 1.972 156 A HA -0.193 4.097 4.320 -0.050 0.000 0.219 156 A C 2.145 179.664 177.584 -0.109 0.000 1.169 156 A CA 1.988 53.971 52.037 -0.091 0.000 0.635 156 A CB -0.496 18.462 19.000 -0.069 0.000 0.810 156 A HN 0.477 nan 8.150 nan 0.000 0.446 157 L N -0.275 120.856 121.223 -0.152 0.000 2.027 157 L HA -0.091 4.219 4.340 -0.050 0.000 0.206 157 L C 2.362 179.100 176.870 -0.221 0.000 1.074 157 L CA 1.842 56.569 54.840 -0.187 0.000 0.745 157 L CB -0.488 41.411 42.059 -0.266 0.000 0.898 157 L HN 0.135 nan 8.230 nan 0.000 0.433 158 V N 0.093 119.834 119.914 -0.288 0.000 2.261 158 V HA -0.302 3.788 4.120 -0.050 0.000 0.246 158 V C 2.520 178.543 176.094 -0.118 0.000 1.047 158 V CA 2.237 64.407 62.300 -0.216 0.000 1.015 158 V CB -0.692 31.037 31.823 -0.157 0.000 0.642 158 V HN 0.524 nan 8.190 nan 0.000 0.446 159 E N -0.132 120.010 120.200 -0.097 0.000 2.110 159 E HA -0.213 4.106 4.350 -0.050 0.000 0.193 159 E C 2.378 178.939 176.600 -0.064 0.000 0.988 159 E CA 1.608 57.965 56.400 -0.072 0.000 0.804 159 E CB -0.249 29.413 29.700 -0.063 0.000 0.745 159 E HN 0.559 nan 8.360 nan 0.000 0.458 160 S N 0.252 115.912 115.700 -0.067 0.000 2.388 160 S HA -0.002 4.438 4.470 -0.050 0.000 0.223 160 S C 2.115 176.686 174.600 -0.048 0.000 1.034 160 S CA 0.821 58.990 58.200 -0.052 0.000 0.963 160 S CB -0.039 63.131 63.200 -0.050 0.000 0.827 160 S HN 0.286 nan 8.310 nan 0.000 0.481 161 A N 1.619 124.405 122.820 -0.057 0.000 1.902 161 A HA 0.233 4.523 4.320 -0.050 0.000 0.217 161 A C 2.451 180.012 177.584 -0.038 0.000 1.181 161 A CA 1.757 53.769 52.037 -0.041 0.000 0.623 161 A CB -1.425 17.552 19.000 -0.039 0.000 0.818 161 A HN 0.836 nan 8.150 nan 0.000 0.443 162 A N -0.341 122.447 122.820 -0.053 0.000 2.076 162 A HA -0.163 4.126 4.320 -0.050 0.000 0.220 162 A C 1.920 179.477 177.584 -0.045 0.000 1.160 162 A CA 1.815 53.815 52.037 -0.062 0.000 0.653 162 A CB -0.334 18.609 19.000 -0.094 0.000 0.801 162 A HN 0.346 nan 8.150 nan 0.000 0.455 163 K N -0.319 120.059 120.400 -0.037 0.000 2.209 163 K HA -0.099 4.191 4.320 -0.050 0.000 0.204 163 K C 1.939 178.527 176.600 -0.020 0.000 1.048 163 K CA 1.868 58.139 56.287 -0.027 0.000 0.940 163 K CB -0.672 31.813 32.500 -0.025 0.000 0.729 163 K HN 0.787 nan 8.250 nan 0.000 0.451 164 T N -2.776 111.767 114.554 -0.020 0.000 3.026 164 T HA 0.182 4.502 4.350 -0.050 0.000 0.245 164 T C 2.049 176.742 174.700 -0.011 0.000 1.004 164 T CA -0.248 61.844 62.100 -0.013 0.000 1.069 164 T CB -0.259 68.602 68.868 -0.011 0.000 1.005 164 T HN -0.026 nan 8.240 nan 0.000 0.472 165 L N 1.661 122.876 121.223 -0.013 0.000 2.141 165 L HA 0.009 4.319 4.340 -0.050 0.000 0.209 165 L C 2.945 179.807 176.870 -0.014 0.000 1.094 165 L CA 0.982 55.817 54.840 -0.009 0.000 0.763 165 L CB -0.738 41.320 42.059 -0.002 0.000 0.908 165 L HN 0.293 nan 8.230 nan 0.000 0.437 166 S N -0.288 115.397 115.700 -0.025 0.000 2.370 166 S HA -0.149 4.291 4.470 -0.050 0.000 0.226 166 S C 2.019 176.612 174.600 -0.011 0.000 1.033 166 S CA 1.019 59.203 58.200 -0.027 0.000 1.011 166 S CB -0.232 62.948 63.200 -0.033 0.000 0.852 166 S HN 0.334 nan 8.310 nan 0.000 0.457 167 R N 1.311 121.806 120.500 -0.007 0.000 2.200 167 R HA -0.083 4.227 4.340 -0.050 0.000 0.234 167 R C 1.786 178.087 176.300 0.001 0.000 1.127 167 R CA 1.399 57.498 56.100 -0.002 0.000 0.989 167 R CB -1.499 28.799 30.300 -0.002 0.000 0.869 167 R HN 0.742 nan 8.270 nan 0.000 0.459 168 D N -1.071 119.329 120.400 0.001 0.000 2.340 168 D HA 0.202 4.812 4.640 -0.050 0.000 0.220 168 D C 1.207 177.512 176.300 0.007 0.000 1.039 168 D CA 0.752 54.754 54.000 0.004 0.000 0.866 168 D CB -0.086 40.717 40.800 0.005 0.000 0.913 168 D HN 0.311 nan 8.370 nan 0.000 0.523 169 G N -0.016 108.787 108.800 0.006 0.000 2.143 169 G HA2 -0.210 3.720 3.960 -0.050 0.000 0.248 169 G HA3 -0.210 3.720 3.960 -0.050 0.000 0.248 169 G C 0.317 175.224 174.900 0.012 0.000 0.991 169 G CA 0.219 45.325 45.100 0.011 0.000 0.689 169 G HN 0.690 nan 8.290 nan 0.000 0.522 170 I N 1.477 122.050 120.570 0.005 0.000 2.291 170 I HA 0.342 4.482 4.170 -0.050 0.000 0.290 170 I C 0.624 176.730 176.117 -0.018 0.000 1.050 170 I CA -0.567 60.737 61.300 0.008 0.000 1.245 170 I CB 0.877 38.885 38.000 0.014 0.000 1.405 170 I HN -0.027 nan 8.210 nan 0.000 0.478 171 L N 7.388 128.599 121.223 -0.021 0.000 2.259 171 L HA 0.390 4.700 4.340 -0.050 0.000 0.288 171 L C -0.705 175.998 176.870 -0.278 0.000 1.051 171 L CA -0.745 54.014 54.840 -0.134 0.000 0.824 171 L CB 0.416 42.456 42.059 -0.031 0.000 1.206 171 L HN 0.350 nan 8.230 nan 0.000 0.429 172 L N 4.413 125.420 121.223 -0.360 0.000 2.325 172 L HA 0.546 4.856 4.340 -0.050 0.000 0.279 172 L C -0.364 176.216 176.870 -0.484 0.000 1.054 172 L CA -0.366 54.339 54.840 -0.225 0.000 0.804 172 L CB 0.839 42.916 42.059 0.030 0.000 1.200 172 L HN 0.262 nan 8.230 nan 0.000 0.436 173 Y N 0.319 120.747 120.300 0.214 0.000 2.609 173 Y HA 0.830 5.348 4.550 -0.054 0.000 0.342 173 Y C -0.138 175.893 175.900 0.218 0.000 1.058 173 Y CA -1.261 56.945 58.100 0.177 0.000 1.055 173 Y CB 1.999 40.628 38.460 0.282 0.000 1.292 173 Y HN 0.592 nan 8.280 nan 0.000 0.476 174 A N 1.768 124.747 122.820 0.266 0.000 2.393 174 A HA 0.855 5.145 4.320 -0.050 0.000 0.306 174 A C -1.443 176.158 177.584 0.029 0.000 1.050 174 A CA -0.600 51.556 52.037 0.199 0.000 0.724 174 A CB 0.802 19.924 19.000 0.203 0.000 1.248 174 A HN 0.671 nan 8.150 nan 0.000 0.424 175 I N 1.482 122.049 120.570 -0.004 0.000 2.474 175 I HA 0.584 4.724 4.170 -0.050 0.000 0.294 175 I C 0.569 176.540 176.117 -0.244 0.000 1.005 175 I CA -0.682 60.533 61.300 -0.142 0.000 1.113 175 I CB 2.513 40.457 38.000 -0.094 0.000 1.289 175 I HN 0.757 nan 8.210 nan 0.000 0.436 176 G N 6.667 115.202 108.800 -0.441 0.000 3.114 176 G HA2 0.534 4.464 3.960 -0.050 0.000 0.320 176 G HA3 0.534 4.464 3.960 -0.050 0.000 0.320 176 G C -2.925 172.054 174.900 0.132 0.000 1.453 176 G CA -1.082 43.943 45.100 -0.124 0.000 1.084 176 G HN 0.253 nan 8.290 nan 0.000 0.516 177 P HA 0.427 nan 4.420 nan 0.000 0.279 177 P C -0.875 176.660 177.300 0.392 0.000 1.276 177 P CA -0.774 62.538 63.100 0.354 0.000 0.801 177 P CB 2.212 34.100 31.700 0.312 0.000 1.127 178 N N -0.625 118.295 118.700 0.367 0.000 3.049 178 N HA 0.181 4.891 4.740 -0.050 0.000 0.244 178 N C -0.838 174.656 175.510 -0.026 0.000 1.203 178 N CA -0.443 52.684 53.050 0.128 0.000 0.945 178 N CB 0.331 38.813 38.487 -0.008 0.000 1.616 178 N HN 0.374 nan 8.380 nan 0.000 0.505 179 F N 0.085 119.801 119.950 -0.390 0.000 3.090 179 F HA -0.253 4.241 4.527 -0.055 0.000 0.282 179 F C -0.060 175.497 175.800 -0.405 0.000 0.923 179 F CA 0.448 57.908 58.000 -0.901 0.000 0.977 179 F CB -1.420 37.330 39.000 -0.416 0.000 0.954 179 F HN 0.366 nan 8.300 nan 0.000 0.695 180 F N 2.241 122.053 119.950 -0.231 0.000 2.361 180 F HA 0.311 4.808 4.527 -0.050 0.000 0.364 180 F C 0.694 176.606 175.800 0.187 0.000 1.120 180 F CA -1.005 57.087 58.000 0.154 0.000 1.102 180 F CB 0.356 39.547 39.000 0.318 0.000 1.183 180 F HN 0.069 nan 8.300 nan 0.000 0.476 181 N N 5.714 124.432 118.700 0.030 0.000 2.411 181 N HA -0.077 4.633 4.740 -0.050 0.000 0.282 181 N C -1.313 173.909 175.510 -0.479 0.000 1.322 181 N CA 0.153 53.136 53.050 -0.112 0.000 0.943 181 N CB -0.064 38.395 38.487 -0.046 0.000 1.266 181 N HN 0.853 nan 8.380 nan 0.000 0.486 182 N N 2.380 120.842 118.700 -0.396 0.000 2.494 182 N HA 0.402 5.112 4.740 -0.050 0.000 0.270 182 N C -2.729 172.678 175.510 -0.172 0.000 1.285 182 N CA -1.493 51.287 53.050 -0.451 0.000 0.812 182 N CB 1.766 39.812 38.487 -0.735 0.000 1.557 182 N HN 0.004 nan 8.380 nan 0.000 0.487 183 P HA -0.040 nan 4.420 nan 0.000 0.222 183 P C 0.474 177.665 177.300 -0.182 0.000 1.147 183 P CA 1.224 64.242 63.100 -0.137 0.000 0.790 183 P CB 0.223 31.832 31.700 -0.152 0.000 0.780 184 T N -2.073 112.326 114.554 -0.258 0.000 2.837 184 T HA -0.029 4.291 4.350 -0.050 0.000 0.248 184 T C 1.195 175.545 174.700 -0.583 0.000 1.033 184 T CA 1.320 63.118 62.100 -0.504 0.000 1.150 184 T CB -0.644 67.731 68.868 -0.822 0.000 0.865 184 T HN 0.059 nan 8.240 nan 0.000 0.425 185 Y N -0.921 119.281 120.300 -0.162 0.000 2.507 185 Y HA 0.443 4.966 4.550 -0.045 0.000 0.263 185 Y C 0.324 175.846 175.900 -0.629 0.000 1.093 185 Y CA -0.711 57.164 58.100 -0.376 0.000 1.285 185 Y CB 0.414 38.684 38.460 -0.316 0.000 1.115 185 Y HN 0.103 nan 8.280 nan 0.000 0.533 186 F N 1.510 121.489 119.950 0.049 0.000 2.627 186 F HA 0.355 4.851 4.527 -0.053 0.000 0.344 186 F C -2.684 173.119 175.800 0.005 0.000 1.505 186 F CA -2.769 55.261 58.000 0.051 0.000 1.111 186 F CB 0.716 39.760 39.000 0.074 0.000 1.585 186 F HN -0.222 nan 8.300 nan 0.000 0.582 187 P HA 0.051 nan 4.420 nan 0.000 0.269 187 P C 0.888 178.265 177.300 0.128 0.000 1.209 187 P CA 0.240 63.376 63.100 0.059 0.000 0.776 187 P CB 1.512 33.215 31.700 0.006 0.000 0.876 188 T N 1.931 116.543 114.554 0.096 0.000 2.624 188 T HA -0.206 4.114 4.350 -0.050 0.000 0.268 188 T C 1.968 176.771 174.700 0.172 0.000 1.041 188 T CA 2.791 64.972 62.100 0.136 0.000 1.159 188 T CB -0.964 67.950 68.868 0.077 0.000 0.863 188 T HN 0.687 nan 8.240 nan 0.000 0.434 189 S N 1.615 117.377 115.700 0.104 0.000 2.387 189 S HA -0.216 4.224 4.470 -0.050 0.000 0.230 189 S C 1.677 176.337 174.600 0.099 0.000 1.035 189 S CA 1.670 59.921 58.200 0.084 0.000 1.014 189 S CB -0.635 62.591 63.200 0.043 0.000 0.836 189 S HN 0.384 nan 8.310 nan 0.000 0.466 190 D N 0.581 121.052 120.400 0.117 0.000 2.078 190 D HA -0.059 4.551 4.640 -0.050 0.000 0.193 190 D C 1.355 177.764 176.300 0.182 0.000 0.990 190 D CA 1.264 55.338 54.000 0.122 0.000 0.827 190 D CB -0.515 40.368 40.800 0.139 0.000 0.975 190 D HN 0.573 nan 8.370 nan 0.000 0.451 191 W N 1.513 122.865 121.300 0.087 0.000 2.335 191 W HA -0.192 4.437 4.660 -0.051 0.000 0.311 191 W C 2.796 179.348 176.519 0.055 0.000 1.213 191 W CA 3.030 60.429 57.345 0.089 0.000 1.274 191 W CB -0.660 28.857 29.460 0.096 0.000 1.148 191 W HN 0.098 nan 8.180 nan 0.000 0.498 192 E N -0.189 120.156 120.200 0.243 0.000 2.110 192 E HA -0.243 4.077 4.350 -0.050 0.000 0.193 192 E C 1.475 178.077 176.600 0.003 0.000 0.988 192 E CA 1.916 58.386 56.400 0.115 0.000 0.804 192 E CB -1.250 28.528 29.700 0.130 0.000 0.745 192 E HN 0.704 nan 8.360 nan 0.000 0.458 193 N N -0.700 118.003 118.700 0.005 0.000 2.280 193 N HA 0.060 4.769 4.740 -0.050 0.000 0.192 193 N C 0.193 175.671 175.510 -0.053 0.000 1.109 193 N CA 0.017 53.053 53.050 -0.022 0.000 0.855 193 N CB 0.353 38.839 38.487 -0.003 0.000 0.974 193 N HN 0.405 nan 8.380 nan 0.000 0.482 194 N N 1.129 119.778 118.700 -0.085 0.000 2.569 194 N HA 0.180 4.890 4.740 -0.050 0.000 0.254 194 N C -2.116 173.288 175.510 -0.177 0.000 1.004 194 N CA -2.046 50.945 53.050 -0.098 0.000 0.904 194 N CB 1.413 39.870 38.487 -0.049 0.000 1.165 194 N HN -0.122 nan 8.380 nan 0.000 0.513 195 P HA -0.088 nan 4.420 nan 0.000 0.222 195 P C 1.087 178.300 177.300 -0.144 0.000 1.147 195 P CA 1.243 64.235 63.100 -0.180 0.000 0.790 195 P CB 0.296 31.922 31.700 -0.122 0.000 0.780 196 E N 0.699 120.842 120.200 -0.094 0.000 2.072 196 E HA -0.058 4.261 4.350 -0.050 0.000 0.191 196 E C 2.510 179.090 176.600 -0.033 0.000 0.985 196 E CA 1.732 58.100 56.400 -0.053 0.000 0.801 196 E CB -1.790 27.890 29.700 -0.032 0.000 0.750 196 E HN 0.250 nan 8.360 nan 0.000 0.452 197 L N 0.911 122.110 121.223 -0.039 0.000 2.027 197 L HA 0.028 4.338 4.340 -0.050 0.000 0.206 197 L C 2.738 179.596 176.870 -0.021 0.000 1.074 197 L CA 2.415 57.286 54.840 0.053 0.000 0.745 197 L CB -1.370 40.757 42.059 0.113 0.000 0.898 197 L HN 0.459 nan 8.230 nan 0.000 0.433 198 R N 0.081 120.394 120.500 -0.311 0.000 2.127 198 R HA -0.120 4.190 4.340 -0.050 0.000 0.238 198 R C 2.423 178.655 176.300 -0.114 0.000 1.134 198 R CA 1.571 57.417 56.100 -0.422 0.000 0.975 198 R CB -0.488 29.343 30.300 -0.782 0.000 0.865 198 R HN 0.810 nan 8.270 nan 0.000 0.447 199 E N 0.986 121.134 120.200 -0.087 0.000 2.216 199 E HA -0.104 4.216 4.350 -0.050 0.000 0.192 199 E C 2.159 178.761 176.600 0.004 0.000 0.988 199 E CA 1.252 57.632 56.400 -0.034 0.000 0.834 199 E CB -0.687 28.992 29.700 -0.035 0.000 0.772 199 E HN 0.594 nan 8.360 nan 0.000 0.479 200 R N 0.272 120.791 120.500 0.031 0.000 2.119 200 R HA 0.217 4.527 4.340 -0.050 0.000 0.222 200 R C 2.666 178.954 176.300 -0.020 0.000 1.088 200 R CA 1.219 57.350 56.100 0.052 0.000 0.984 200 R CB -1.223 29.158 30.300 0.134 0.000 0.884 200 R HN 0.405 nan 8.270 nan 0.000 0.447 201 V N 1.693 121.613 119.914 0.010 0.000 2.515 201 V HA -0.203 3.887 4.120 -0.050 0.000 0.250 201 V C 2.235 178.289 176.094 -0.067 0.000 1.058 201 V CA 2.025 64.266 62.300 -0.099 0.000 1.064 201 V CB -0.137 31.796 31.823 0.183 0.000 0.675 201 V HN 0.632 nan 8.190 nan 0.000 0.461 202 D N 0.340 120.744 120.400 0.006 0.000 2.097 202 D HA -0.197 4.413 4.640 -0.050 0.000 0.197 202 D C 2.358 178.650 176.300 -0.013 0.000 0.984 202 D CA 1.443 55.448 54.000 0.008 0.000 0.826 202 D CB -0.151 40.659 40.800 0.017 0.000 0.973 202 D HN 0.283 nan 8.370 nan 0.000 0.460 203 R N -0.117 120.376 120.500 -0.013 0.000 2.075 203 R HA -0.056 4.254 4.340 -0.050 0.000 0.226 203 R C 0.653 176.953 176.300 -0.000 0.000 1.114 203 R CA 1.451 57.551 56.100 0.000 0.000 0.972 203 R CB 0.083 30.395 30.300 0.019 0.000 0.869 203 R HN 0.151 nan 8.270 nan 0.000 0.437 204 D N -0.227 120.152 120.400 -0.035 0.000 2.379 204 D HA 0.080 4.690 4.640 -0.050 0.000 0.208 204 D C -0.222 176.058 176.300 -0.033 0.000 1.065 204 D CA 0.205 54.214 54.000 0.015 0.000 0.848 204 D CB 1.085 41.943 40.800 0.096 0.000 0.949 204 D HN -0.020 nan 8.370 nan 0.000 0.509 205 V N 2.689 122.491 119.914 -0.186 0.000 2.313 205 V HA 0.139 4.228 4.120 -0.050 0.000 0.278 205 V C -1.536 174.512 176.094 -0.077 0.000 1.017 205 V CA -1.349 60.843 62.300 -0.179 0.000 0.823 205 V CB 1.944 33.555 31.823 -0.354 0.000 1.010 205 V HN -0.208 nan 8.190 nan 0.000 0.443 206 P HA -0.205 nan 4.420 nan 0.000 0.217 206 P C 1.924 179.202 177.300 -0.037 0.000 1.158 206 P CA 1.390 64.476 63.100 -0.024 0.000 0.887 206 P CB 0.271 31.964 31.700 -0.012 0.000 0.792 207 L N -2.265 118.927 121.223 -0.051 0.000 2.187 207 L HA -0.143 4.167 4.340 -0.050 0.000 0.213 207 L C 1.447 178.285 176.870 -0.054 0.000 1.100 207 L CA 1.858 56.661 54.840 -0.063 0.000 0.765 207 L CB -1.258 40.746 42.059 -0.092 0.000 0.904 207 L HN 0.271 nan 8.230 nan 0.000 0.437 208 G N 0.722 109.490 108.800 -0.054 0.000 2.147 208 G HA2 -0.295 3.635 3.960 -0.050 0.000 0.244 208 G HA3 -0.295 3.635 3.960 -0.050 0.000 0.244 208 G C 0.197 175.094 174.900 -0.004 0.000 1.005 208 G CA 0.569 45.656 45.100 -0.023 0.000 0.713 208 G HN 0.612 nan 8.290 nan 0.000 0.515 209 R N -2.591 117.871 120.500 -0.063 0.000 2.741 209 R HA 0.666 4.976 4.340 -0.050 0.000 0.276 209 R C -1.155 175.031 176.300 -0.190 0.000 1.028 209 R CA -1.331 54.687 56.100 -0.137 0.000 0.865 209 R CB 0.275 30.466 30.300 -0.181 0.000 1.268 209 R HN 0.192 nan 8.270 nan 0.000 0.475 210 L N 1.605 122.616 121.223 -0.354 0.000 2.416 210 L HA 0.359 4.669 4.340 -0.050 0.000 0.272 210 L C 0.931 177.746 176.870 -0.093 0.000 1.161 210 L CA 0.873 55.568 54.840 -0.241 0.000 0.845 210 L CB 0.908 42.722 42.059 -0.407 0.000 1.119 210 L HN 0.843 nan 8.230 nan 0.000 0.464 211 G N 4.176 113.020 108.800 0.074 0.000 2.491 211 G HA2 0.200 4.130 3.960 -0.050 0.000 0.238 211 G HA3 0.200 4.130 3.960 -0.050 0.000 0.238 211 G C 0.092 175.189 174.900 0.327 0.000 1.277 211 G CA -0.538 44.667 45.100 0.174 0.000 0.851 211 G HN 0.605 nan 8.290 nan 0.000 0.573 212 R N 2.841 123.490 120.500 0.249 0.000 2.457 212 R HA 0.222 4.532 4.340 -0.050 0.000 0.284 212 R C -1.468 175.012 176.300 0.300 0.000 1.024 212 R CA -1.697 54.528 56.100 0.208 0.000 1.025 212 R CB 1.402 31.753 30.300 0.085 0.000 1.063 212 R HN 0.290 nan 8.270 nan 0.000 0.493 213 P HA -0.235 nan 4.420 nan 0.000 0.216 213 P C 0.446 177.816 177.300 0.116 0.000 1.153 213 P CA 1.662 64.917 63.100 0.258 0.000 0.858 213 P CB 0.029 31.817 31.700 0.147 0.000 0.789 214 D N -0.140 120.308 120.400 0.081 0.000 2.178 214 D HA -0.193 4.416 4.640 -0.050 0.000 0.201 214 D C 1.639 177.962 176.300 0.038 0.000 0.980 214 D CA 1.089 55.113 54.000 0.040 0.000 0.842 214 D CB -0.908 39.908 40.800 0.027 0.000 0.948 214 D HN 0.240 nan 8.370 nan 0.000 0.472 215 E N -0.701 119.555 120.200 0.093 0.000 2.106 215 E HA -0.163 4.157 4.350 -0.050 0.000 0.192 215 E C 1.896 178.566 176.600 0.117 0.000 0.984 215 E CA 1.004 57.489 56.400 0.141 0.000 0.806 215 E CB -0.187 29.646 29.700 0.222 0.000 0.750 215 E HN 0.279 nan 8.360 nan 0.000 0.458 216 M N 0.689 120.226 119.600 -0.106 0.000 2.086 216 M HA -0.035 4.415 4.480 -0.050 0.000 0.261 216 M C 2.087 178.211 176.300 -0.292 0.000 1.067 216 M CA 1.991 56.936 55.300 -0.591 0.000 1.116 216 M CB -0.670 31.324 32.600 -1.010 0.000 1.348 216 M HN 0.076 nan 8.290 nan 0.000 0.407 217 G N -0.691 108.017 108.800 -0.153 0.000 2.442 217 G HA2 -0.126 3.804 3.960 -0.050 0.000 0.219 217 G HA3 -0.126 3.804 3.960 -0.050 0.000 0.219 217 G C 1.574 176.434 174.900 -0.068 0.000 1.141 217 G CA 1.119 46.161 45.100 -0.097 0.000 0.763 217 G HN 0.702 nan 8.290 nan 0.000 0.554 218 A N 0.542 123.337 122.820 -0.043 0.000 1.883 218 A HA 0.000 4.290 4.320 -0.050 0.000 0.217 218 A C 2.363 179.935 177.584 -0.020 0.000 1.186 218 A CA 1.805 53.829 52.037 -0.021 0.000 0.624 218 A CB -0.510 18.478 19.000 -0.020 0.000 0.822 218 A HN 0.487 nan 8.150 nan 0.000 0.444 219 L N 0.004 121.196 121.223 -0.051 0.000 2.017 219 L HA -0.106 4.204 4.340 -0.050 0.000 0.208 219 L C 2.250 179.073 176.870 -0.078 0.000 1.073 219 L CA 1.737 56.538 54.840 -0.066 0.000 0.745 219 L CB -0.489 41.511 42.059 -0.098 0.000 0.894 219 L HN 0.451 nan 8.230 nan 0.000 0.432 220 I N -0.992 119.503 120.570 -0.125 0.000 2.127 220 I HA -0.329 3.811 4.170 -0.050 0.000 0.241 220 I C 2.257 178.309 176.117 -0.109 0.000 1.075 220 I CA 1.848 63.063 61.300 -0.141 0.000 1.334 220 I CB -0.764 37.137 38.000 -0.165 0.000 1.040 220 I HN 0.283 nan 8.210 nan 0.000 0.405 221 T N 0.959 115.477 114.554 -0.060 0.000 2.684 221 T HA -0.224 4.096 4.350 -0.050 0.000 0.267 221 T C 1.682 176.403 174.700 0.035 0.000 1.036 221 T CA 1.553 63.649 62.100 -0.006 0.000 1.148 221 T CB -0.462 68.433 68.868 0.045 0.000 0.863 221 T HN 0.245 nan 8.240 nan 0.000 0.436 222 F N 1.856 121.742 119.950 -0.106 0.000 2.069 222 F HA -0.091 4.404 4.527 -0.053 0.000 0.298 222 F C 1.965 177.674 175.800 -0.152 0.000 1.113 222 F CA 1.153 59.082 58.000 -0.120 0.000 1.214 222 F CB -0.658 38.247 39.000 -0.158 0.000 0.978 222 F HN 0.069 nan 8.300 nan 0.000 0.474 223 L N -0.082 120.971 121.223 -0.284 0.000 1.989 223 L HA -0.243 4.067 4.340 -0.050 0.000 0.211 223 L C 2.792 179.488 176.870 -0.291 0.000 1.071 223 L CA 1.407 55.956 54.840 -0.485 0.000 0.749 223 L CB -1.425 40.306 42.059 -0.547 0.000 0.890 223 L HN 0.242 nan 8.230 nan 0.000 0.431 224 A N 0.157 122.882 122.820 -0.158 0.000 2.024 224 A HA -0.226 4.064 4.320 -0.050 0.000 0.220 224 A C 2.470 180.061 177.584 0.012 0.000 1.164 224 A CA 1.964 53.972 52.037 -0.049 0.000 0.643 224 A CB -0.649 18.301 19.000 -0.084 0.000 0.806 224 A HN 0.575 nan 8.150 nan 0.000 0.451 225 S N -1.464 114.201 115.700 -0.058 0.000 2.481 225 S HA -0.090 4.349 4.470 -0.050 0.000 0.231 225 S C 1.132 175.678 174.600 -0.090 0.000 0.996 225 S CA 0.826 59.001 58.200 -0.041 0.000 0.942 225 S CB -0.368 62.794 63.200 -0.064 0.000 0.768 225 S HN 0.606 nan 8.310 nan 0.000 0.520 226 R N -0.628 119.779 120.500 -0.156 0.000 3.994 226 R HA -0.201 4.109 4.340 -0.050 0.000 0.403 226 R C 1.275 177.490 176.300 -0.142 0.000 1.126 226 R CA 1.075 57.114 56.100 -0.102 0.000 1.143 226 R CB -1.772 28.521 30.300 -0.011 0.000 1.695 226 R HN 0.446 nan 8.270 nan 0.000 0.555 227 R N 0.766 121.121 120.500 -0.241 0.000 2.193 227 R HA -0.014 4.296 4.340 -0.050 0.000 0.229 227 R C 1.045 177.261 176.300 -0.140 0.000 1.110 227 R CA 1.672 57.675 56.100 -0.162 0.000 0.988 227 R CB 0.225 30.458 30.300 -0.111 0.000 0.871 227 R HN 0.315 nan 8.270 nan 0.000 0.458 228 A N -0.887 121.776 122.820 -0.262 0.000 3.214 228 A HA 0.496 4.786 4.320 -0.050 0.000 0.304 228 A C 0.886 178.476 177.584 0.010 0.000 0.969 228 A CA 0.047 52.045 52.037 -0.064 0.000 0.986 228 A CB 0.454 19.479 19.000 0.041 0.000 1.073 228 A HN 0.257 nan 8.150 nan 0.000 0.487 229 A N 1.225 124.062 122.820 0.030 0.000 2.042 229 A HA -0.058 4.232 4.320 -0.050 0.000 0.222 229 A C -0.304 177.361 177.584 0.135 0.000 1.167 229 A CA 2.009 54.108 52.037 0.102 0.000 0.649 229 A CB -1.088 17.951 19.000 0.064 0.000 0.809 229 A HN 0.481 nan 8.150 nan 0.000 0.457 230 P HA -0.051 nan 4.420 nan 0.000 0.234 230 P C 1.044 178.445 177.300 0.168 0.000 1.167 230 P CA 0.634 63.804 63.100 0.116 0.000 0.763 230 P CB -0.182 31.573 31.700 0.091 0.000 0.835 231 I N -4.750 115.974 120.570 0.257 0.000 3.749 231 I HA 0.125 4.265 4.170 -0.050 0.000 0.314 231 I C 0.596 177.008 176.117 0.492 0.000 1.267 231 I CA -0.341 61.187 61.300 0.380 0.000 1.169 231 I CB -0.411 37.874 38.000 0.476 0.000 1.009 231 I HN -0.293 nan 8.210 nan 0.000 0.444 232 V N 2.927 123.027 119.914 0.310 0.000 2.999 232 V HA 0.326 4.416 4.120 -0.050 0.000 0.307 232 V C 1.537 177.579 176.094 -0.086 0.000 1.084 232 V CA 1.353 63.647 62.300 -0.010 0.000 1.155 232 V CB 0.513 32.265 31.823 -0.118 0.000 0.975 232 V HN 0.840 nan 8.190 nan 0.000 0.490 233 G N 3.697 112.338 108.800 -0.266 0.000 2.153 233 G HA2 -0.239 3.691 3.960 -0.050 0.000 0.252 233 G HA3 -0.239 3.691 3.960 -0.050 0.000 0.252 233 G C 0.030 174.872 174.900 -0.097 0.000 0.994 233 G CA 0.780 45.790 45.100 -0.150 0.000 0.698 233 G HN 1.461 nan 8.290 nan 0.000 0.521 234 Q N -1.375 118.351 119.800 -0.125 0.000 2.495 234 Q HA 0.800 5.110 4.340 -0.050 0.000 0.283 234 Q C -0.656 175.141 176.000 -0.338 0.000 1.097 234 Q CA -1.433 54.255 55.803 -0.193 0.000 0.836 234 Q CB 1.563 30.177 28.738 -0.206 0.000 1.426 234 Q HN 0.537 nan 8.270 nan 0.000 0.459 235 F N 1.283 120.990 119.950 -0.404 0.000 2.410 235 F HA 0.527 5.049 4.527 -0.007 0.000 0.349 235 F C -1.584 173.975 175.800 -0.402 0.000 1.117 235 F CA -0.837 56.973 58.000 -0.317 0.000 1.104 235 F CB 0.696 39.623 39.000 -0.121 0.000 1.122 235 F HN 0.463 nan 8.300 nan 0.000 0.483 236 F N 5.599 125.354 119.950 -0.326 0.000 2.402 236 F HA 0.594 5.097 4.527 -0.040 0.000 0.355 236 F C 0.455 175.953 175.800 -0.502 0.000 1.123 236 F CA -1.024 56.837 58.000 -0.232 0.000 1.021 236 F CB 1.123 40.067 39.000 -0.092 0.000 1.160 236 F HN 0.669 nan 8.300 nan 0.000 0.451 237 A N 3.529 126.310 122.820 -0.065 0.000 2.462 237 A HA 0.356 4.646 4.320 -0.050 0.000 0.243 237 A C -0.975 176.682 177.584 0.121 0.000 1.076 237 A CA 0.097 52.163 52.037 0.048 0.000 0.773 237 A CB 0.021 19.178 19.000 0.262 0.000 1.010 237 A HN 0.766 nan 8.150 nan 0.000 0.493 238 F N 2.915 122.862 119.950 -0.004 0.000 2.710 238 F HA 0.365 4.860 4.527 -0.054 0.000 0.345 238 F C 0.953 176.791 175.800 0.063 0.000 1.362 238 F CA 0.232 58.215 58.000 -0.029 0.000 1.175 238 F CB 1.183 40.093 39.000 -0.150 0.000 1.561 238 F HN 0.555 nan 8.300 nan 0.000 0.593 239 T N -1.420 113.158 114.554 0.040 0.000 3.144 239 T HA 0.329 4.649 4.350 -0.050 0.000 0.290 239 T C 1.193 175.960 174.700 0.111 0.000 0.966 239 T CA 0.240 62.455 62.100 0.191 0.000 0.907 239 T CB 0.284 69.389 68.868 0.396 0.000 1.152 239 T HN 1.034 nan 8.240 nan 0.000 0.532 240 G N 0.897 109.644 108.800 -0.089 0.000 2.221 240 G HA2 0.182 4.111 3.960 -0.050 0.000 0.265 240 G HA3 0.182 4.111 3.960 -0.050 0.000 0.265 240 G C 1.165 176.060 174.900 -0.009 0.000 1.041 240 G CA 0.448 45.493 45.100 -0.092 0.000 0.807 240 G HN 1.891 nan 8.290 nan 0.000 0.502 241 G N -1.904 106.916 108.800 0.033 0.000 2.157 241 G HA2 -0.295 3.635 3.960 -0.050 0.000 0.248 241 G HA3 -0.295 3.635 3.960 -0.050 0.000 0.248 241 G C 0.880 175.845 174.900 0.108 0.000 0.979 241 G CA 1.395 46.525 45.100 0.050 0.000 0.650 241 G HN 1.709 nan 8.290 nan 0.000 0.529 242 Y N 0.589 120.925 120.300 0.061 0.000 2.181 242 Y HA 0.315 4.839 4.550 -0.043 0.000 0.288 242 Y C 1.483 177.455 175.900 0.120 0.000 1.146 242 Y CA 1.447 59.611 58.100 0.105 0.000 1.164 242 Y CB 0.066 38.672 38.460 0.244 0.000 0.982 242 Y HN 0.279 nan 8.280 nan 0.000 0.515 243 L N 2.016 123.321 121.223 0.136 0.000 2.375 243 L HA 0.347 4.657 4.340 -0.050 0.000 0.268 243 L C -1.830 175.075 176.870 0.058 0.000 1.058 243 L CA -2.279 52.589 54.840 0.047 0.000 0.803 243 L CB 0.575 42.749 42.059 0.192 0.000 1.212 243 L HN 0.072 nan 8.230 nan 0.000 0.451 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.104 63.100 0.007 0.000 0.800 244 P CB 0.000 31.715 31.700 0.025 0.000 0.726