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 1k8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLAIIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLXXX XXXXXXXXXX XXXXXLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 E N 0.438 120.675 120.200 0.062 0.000 4.170 2 E HA 0.363 4.713 4.350 -0.001 0.000 0.199 2 E C 0.126 176.765 176.600 0.064 0.000 1.080 2 E CA -0.209 56.246 56.400 0.091 0.000 1.446 2 E CB 0.215 29.968 29.700 0.088 0.000 1.170 2 E HN 0.663 nan 8.360 nan 0.000 0.429 3 R N -0.194 120.310 120.500 0.007 0.000 2.105 3 R HA -0.091 4.249 4.340 -0.001 0.000 0.239 3 R C 1.022 177.227 176.300 -0.158 0.000 1.135 3 R CA 1.687 57.722 56.100 -0.107 0.000 0.967 3 R CB -0.284 29.894 30.300 -0.203 0.000 0.861 3 R HN 0.177 nan 8.270 nan 0.000 0.442 4 Y N 1.190 121.503 120.300 0.022 0.000 2.163 4 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 4 Y C 2.319 178.263 175.900 0.073 0.000 1.136 4 Y CA 1.402 59.501 58.100 -0.002 0.000 1.147 4 Y CB -0.259 38.322 38.460 0.200 0.000 0.987 4 Y HN 0.040 nan 8.280 nan 0.000 0.509 5 E N -0.028 120.359 120.200 0.313 0.000 2.058 5 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 5 E C 1.842 178.543 176.600 0.169 0.000 0.997 5 E CA 1.511 58.073 56.400 0.270 0.000 0.801 5 E CB -0.279 29.538 29.700 0.195 0.000 0.746 5 E HN 0.365 nan 8.360 nan 0.000 0.450 6 N N 0.223 118.973 118.700 0.083 0.000 2.188 6 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 6 N C 1.715 177.223 175.510 -0.003 0.000 1.018 6 N CA 0.602 53.673 53.050 0.035 0.000 0.858 6 N CB -0.272 38.218 38.487 0.005 0.000 0.989 6 N HN 0.115 nan 8.380 nan 0.000 0.426 7 L N 0.023 121.194 121.223 -0.086 0.000 2.005 7 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 7 L C 1.715 178.509 176.870 -0.126 0.000 1.072 7 L CA 1.567 56.293 54.840 -0.189 0.000 0.744 7 L CB -0.810 41.006 42.059 -0.405 0.000 0.895 7 L HN -0.081 nan 8.230 nan 0.000 0.433 8 F N 0.229 120.228 119.950 0.082 0.000 2.216 8 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 8 F C 2.527 178.356 175.800 0.049 0.000 1.085 8 F CA 1.049 59.092 58.000 0.071 0.000 1.326 8 F CB -1.439 37.618 39.000 0.095 0.000 1.027 8 F HN 0.229 nan 8.300 nan 0.000 0.497 9 A N -0.396 122.552 122.820 0.213 0.000 1.898 9 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 9 A C 2.148 179.785 177.584 0.089 0.000 1.181 9 A CA 1.517 53.633 52.037 0.132 0.000 0.620 9 A CB -0.764 18.297 19.000 0.102 0.000 0.819 9 A HN 0.421 nan 8.150 nan 0.000 0.442 10 Q N -0.474 119.365 119.800 0.064 0.000 2.119 10 Q HA -0.010 4.329 4.340 -0.001 0.000 0.201 10 Q C 2.012 178.038 176.000 0.043 0.000 0.972 10 Q CA 1.204 57.029 55.803 0.037 0.000 0.847 10 Q CB -0.263 28.480 28.738 0.009 0.000 0.903 10 Q HN 0.659 nan 8.270 nan 0.000 0.433 11 L N 0.384 121.645 121.223 0.064 0.000 2.093 11 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 11 L C 2.145 179.062 176.870 0.080 0.000 1.085 11 L CA 0.924 55.809 54.840 0.074 0.000 0.755 11 L CB -0.308 41.821 42.059 0.117 0.000 0.904 11 L HN 0.286 nan 8.230 nan 0.000 0.435 12 N N 0.345 119.103 118.700 0.097 0.000 2.188 12 N HA -0.237 4.503 4.740 -0.001 0.000 0.184 12 N C 1.419 176.957 175.510 0.047 0.000 1.018 12 N CA 1.198 54.291 53.050 0.072 0.000 0.858 12 N CB -0.046 38.487 38.487 0.076 0.000 0.989 12 N HN 0.140 nan 8.380 nan 0.000 0.426 13 D N -0.579 119.848 120.400 0.045 0.000 2.403 13 D HA -0.086 4.553 4.640 -0.001 0.000 0.227 13 D C 0.349 176.664 176.300 0.024 0.000 0.995 13 D CA 0.577 54.596 54.000 0.031 0.000 0.928 13 D CB 0.102 40.920 40.800 0.029 0.000 0.887 13 D HN 0.505 nan 8.370 nan 0.000 0.529 14 R N -0.901 119.614 120.500 0.026 0.000 2.559 14 R HA 0.279 4.619 4.340 -0.001 0.000 0.448 14 R C -0.275 176.036 176.300 0.019 0.000 0.953 14 R CA -0.641 55.470 56.100 0.019 0.000 1.086 14 R CB -0.400 29.909 30.300 0.015 0.000 1.491 14 R HN -0.167 nan 8.270 nan 0.000 0.597 15 R N 1.269 121.783 120.500 0.022 0.000 3.118 15 R HA -0.218 4.121 4.340 -0.001 0.000 0.238 15 R C -0.786 175.527 176.300 0.021 0.000 0.884 15 R CA 1.306 57.418 56.100 0.020 0.000 0.601 15 R CB -1.018 29.288 30.300 0.010 0.000 1.009 15 R HN 0.604 nan 8.270 nan 0.000 0.478 16 E N -0.774 119.446 120.200 0.034 0.000 2.227 16 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 16 E C 0.257 176.892 176.600 0.058 0.000 0.907 16 E CA -0.463 55.958 56.400 0.035 0.000 0.786 16 E CB 1.603 31.321 29.700 0.030 0.000 1.191 16 E HN 0.324 nan 8.360 nan 0.000 0.411 17 G N 0.697 109.529 108.800 0.053 0.000 2.462 17 G HA2 0.578 4.538 3.960 -0.001 0.000 0.319 17 G HA3 0.578 4.538 3.960 -0.001 0.000 0.319 17 G C -0.983 173.975 174.900 0.097 0.000 1.171 17 G CA -0.404 44.743 45.100 0.078 0.000 0.920 17 G HN 0.520 nan 8.290 nan 0.000 0.499 18 A N 0.026 122.925 122.820 0.131 0.000 2.306 18 A HA 0.662 4.982 4.320 -0.001 0.000 0.314 18 A C -1.291 176.369 177.584 0.127 0.000 1.164 18 A CA -0.522 51.577 52.037 0.104 0.000 0.822 18 A CB 0.842 19.905 19.000 0.106 0.000 1.130 18 A HN 0.816 nan 8.150 nan 0.000 0.496 19 F N 3.396 123.317 119.950 -0.049 0.000 2.427 19 F HA 0.564 5.091 4.527 -0.001 0.000 0.348 19 F C -0.925 174.840 175.800 -0.058 0.000 1.125 19 F CA -1.040 56.925 58.000 -0.058 0.000 0.989 19 F CB 1.600 40.559 39.000 -0.070 0.000 1.165 19 F HN 0.254 nan 8.300 nan 0.000 0.442 20 V N 8.793 128.285 119.914 -0.703 0.000 2.334 20 V HA 0.446 4.565 4.120 -0.001 0.000 0.281 20 V C -2.249 173.420 176.094 -0.708 0.000 1.016 20 V CA -1.542 60.402 62.300 -0.593 0.000 0.832 20 V CB 1.260 32.878 31.823 -0.342 0.000 0.999 20 V HN 0.608 nan 8.190 nan 0.000 0.439 21 P HA 0.423 nan 4.420 nan 0.000 0.290 21 P C -1.191 176.072 177.300 -0.062 0.000 1.275 21 P CA -0.559 62.346 63.100 -0.326 0.000 0.841 21 P CB 1.846 33.417 31.700 -0.215 0.000 1.042 22 F N 3.863 123.780 119.950 -0.055 0.000 2.469 22 F HA 0.564 5.090 4.527 -0.001 0.000 0.332 22 F C -0.946 174.860 175.800 0.010 0.000 1.103 22 F CA -0.485 57.514 58.000 -0.001 0.000 0.979 22 F CB 1.389 40.419 39.000 0.049 0.000 1.137 22 F HN 0.273 nan 8.300 nan 0.000 0.463 23 V N 1.120 120.367 119.914 -1.113 0.000 3.188 23 V HA 0.624 4.744 4.120 -0.001 0.000 0.305 23 V C -0.756 174.703 176.094 -1.058 0.000 1.232 23 V CA -0.861 60.976 62.300 -0.771 0.000 1.043 23 V CB 1.350 32.972 31.823 -0.335 0.000 1.068 23 V HN 0.762 nan 8.190 nan 0.000 0.439 24 T N 3.533 117.802 114.554 -0.476 0.000 2.744 24 T HA 0.568 4.918 4.350 -0.001 0.000 0.291 24 T C 0.033 174.609 174.700 -0.206 0.000 0.957 24 T CA -0.218 61.727 62.100 -0.259 0.000 1.002 24 T CB 0.654 69.502 68.868 -0.034 0.000 0.919 24 T HN 0.625 nan 8.240 nan 0.000 0.468 25 L N 3.020 124.127 121.223 -0.194 0.000 2.559 25 L HA 0.290 4.629 4.340 -0.001 0.000 0.274 25 L C 1.540 178.331 176.870 -0.132 0.000 1.205 25 L CA 0.546 55.292 54.840 -0.156 0.000 0.907 25 L CB -0.000 41.968 42.059 -0.151 0.000 1.153 25 L HN 1.066 nan 8.230 nan 0.000 0.490 26 G N 1.995 110.731 108.800 -0.106 0.000 2.157 26 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 26 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 26 G C -0.147 174.704 174.900 -0.081 0.000 0.979 26 G CA 0.115 45.161 45.100 -0.088 0.000 0.650 26 G HN 0.702 nan 8.290 nan 0.000 0.529 27 D N 0.319 120.670 120.400 -0.082 0.000 2.280 27 D HA 0.560 5.200 4.640 -0.001 0.000 0.236 27 D C -0.648 175.626 176.300 -0.044 0.000 1.082 27 D CA -2.092 51.872 54.000 -0.060 0.000 0.834 27 D CB 1.708 42.475 40.800 -0.055 0.000 1.100 27 D HN 0.073 nan 8.370 nan 0.000 0.486 28 P HA 0.242 nan 4.420 nan 0.000 0.255 28 P C 0.154 177.441 177.300 -0.021 0.000 1.248 28 P CA -0.021 63.067 63.100 -0.021 0.000 0.807 28 P CB 0.780 32.474 31.700 -0.010 0.000 1.150 29 G N -0.828 107.956 108.800 -0.026 0.000 2.660 29 G HA2 0.387 4.346 3.960 -0.001 0.000 0.290 29 G HA3 0.387 4.346 3.960 -0.001 0.000 0.290 29 G C 0.313 175.197 174.900 -0.026 0.000 1.432 29 G CA -0.598 44.490 45.100 -0.021 0.000 0.807 29 G HN -0.140 nan 8.290 nan 0.000 0.485 30 I N 0.058 120.616 120.570 -0.021 0.000 2.113 30 I HA -0.155 4.015 4.170 -0.001 0.000 0.238 30 I C 2.703 178.809 176.117 -0.018 0.000 1.070 30 I CA 1.539 62.825 61.300 -0.022 0.000 1.332 30 I CB -0.154 37.838 38.000 -0.013 0.000 1.044 30 I HN 0.690 nan 8.210 nan 0.000 0.402 31 E N 0.234 120.428 120.200 -0.010 0.000 2.033 31 E HA -0.346 4.004 4.350 -0.001 0.000 0.199 31 E C 2.125 178.720 176.600 -0.009 0.000 1.011 31 E CA 1.661 58.057 56.400 -0.007 0.000 0.815 31 E CB -0.228 29.470 29.700 -0.003 0.000 0.755 31 E HN 0.340 nan 8.360 nan 0.000 0.451 32 Q N 0.676 120.470 119.800 -0.011 0.000 2.170 32 Q HA -0.138 4.201 4.340 -0.001 0.000 0.203 32 Q C 2.131 178.119 176.000 -0.019 0.000 0.976 32 Q CA 1.670 57.466 55.803 -0.012 0.000 0.858 32 Q CB -0.321 28.411 28.738 -0.011 0.000 0.907 32 Q HN 0.121 nan 8.270 nan 0.000 0.433 33 S N -1.034 114.649 115.700 -0.029 0.000 2.368 33 S HA -0.061 4.409 4.470 -0.001 0.000 0.224 33 S C 1.752 176.329 174.600 -0.039 0.000 1.029 33 S CA 1.052 59.226 58.200 -0.044 0.000 0.988 33 S CB -0.248 62.916 63.200 -0.060 0.000 0.838 33 S HN 0.495 nan 8.310 nan 0.000 0.462 34 L N 0.888 122.096 121.223 -0.026 0.000 2.046 34 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 34 L C 2.679 179.549 176.870 0.000 0.000 1.077 34 L CA 1.401 56.234 54.840 -0.011 0.000 0.747 34 L CB -0.413 41.645 42.059 -0.002 0.000 0.896 34 L HN 0.274 nan 8.230 nan 0.000 0.432 35 K N 0.081 120.480 120.400 -0.001 0.000 2.057 35 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 35 K C 2.103 178.704 176.600 0.002 0.000 1.050 35 K CA 1.211 57.502 56.287 0.006 0.000 0.935 35 K CB -0.167 32.336 32.500 0.004 0.000 0.715 35 K HN 0.221 nan 8.250 nan 0.000 0.439 36 I N 1.220 121.784 120.570 -0.010 0.000 2.127 36 I HA -0.328 3.841 4.170 -0.001 0.000 0.241 36 I C 2.291 178.394 176.117 -0.023 0.000 1.075 36 I CA 1.436 62.728 61.300 -0.014 0.000 1.334 36 I CB -0.268 37.715 38.000 -0.027 0.000 1.040 36 I HN 0.127 nan 8.210 nan 0.000 0.405 37 I N 0.439 120.984 120.570 -0.042 0.000 2.179 37 I HA -0.325 3.845 4.170 -0.001 0.000 0.242 37 I C 2.075 178.151 176.117 -0.068 0.000 1.088 37 I CA 1.431 62.690 61.300 -0.068 0.000 1.357 37 I CB -0.522 37.431 38.000 -0.078 0.000 1.051 37 I HN 0.238 nan 8.210 nan 0.000 0.409 38 D N 0.349 120.741 120.400 -0.013 0.000 2.182 38 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 38 D C 2.202 178.507 176.300 0.008 0.000 0.986 38 D CA 1.457 55.474 54.000 0.029 0.000 0.847 38 D CB -0.242 40.616 40.800 0.097 0.000 0.942 38 D HN 0.303 nan 8.370 nan 0.000 0.467 39 T N 0.917 115.475 114.554 0.007 0.000 2.737 39 T HA -0.032 4.318 4.350 -0.001 0.000 0.265 39 T C 2.236 176.945 174.700 0.014 0.000 1.038 39 T CA 0.417 62.527 62.100 0.017 0.000 1.144 39 T CB -0.203 68.679 68.868 0.023 0.000 0.866 39 T HN 0.130 nan 8.240 nan 0.000 0.434 40 L N 0.454 121.678 121.223 0.002 0.000 2.042 40 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 40 L C 2.448 179.308 176.870 -0.016 0.000 1.076 40 L CA 1.377 56.226 54.840 0.014 0.000 0.749 40 L CB -0.706 41.344 42.059 -0.016 0.000 0.893 40 L HN 0.294 nan 8.230 nan 0.000 0.432 41 I N -0.274 120.247 120.570 -0.083 0.000 2.233 41 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 41 I C 2.176 178.268 176.117 -0.041 0.000 1.093 41 I CA 1.445 62.672 61.300 -0.122 0.000 1.380 41 I CB -0.386 37.418 38.000 -0.327 0.000 1.067 41 I HN 0.235 nan 8.210 nan 0.000 0.413 42 D N 1.172 121.568 120.400 -0.006 0.000 2.178 42 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 42 D C 2.057 178.368 176.300 0.017 0.000 0.980 42 D CA 1.243 55.255 54.000 0.021 0.000 0.842 42 D CB 0.131 40.950 40.800 0.033 0.000 0.948 42 D HN 0.309 nan 8.370 nan 0.000 0.472 43 A N -1.066 121.767 122.820 0.022 0.000 2.167 43 A HA 0.391 4.711 4.320 -0.001 0.000 0.214 43 A C 1.831 179.432 177.584 0.028 0.000 1.151 43 A CA 1.208 53.261 52.037 0.028 0.000 0.735 43 A CB -0.204 18.826 19.000 0.049 0.000 0.802 43 A HN 0.444 nan 8.150 nan 0.000 0.467 44 G N -2.648 106.171 108.800 0.031 0.000 2.198 44 G HA2 0.233 4.192 3.960 -0.001 0.000 0.156 44 G HA3 0.233 4.192 3.960 -0.001 0.000 0.156 44 G C 0.304 175.251 174.900 0.078 0.000 1.012 44 G CA -0.034 45.090 45.100 0.039 0.000 0.692 44 G HN 1.397 nan 8.290 nan 0.000 0.492 45 A N 0.518 123.381 122.820 0.072 0.000 2.520 45 A HA 0.494 4.814 4.320 -0.001 0.000 0.245 45 A C 1.188 178.748 177.584 -0.040 0.000 1.072 45 A CA 0.983 53.040 52.037 0.032 0.000 0.761 45 A CB 0.271 19.237 19.000 -0.058 0.000 1.004 45 A HN 0.216 nan 8.150 nan 0.000 0.499 46 D N 0.977 121.344 120.400 -0.055 0.000 2.213 46 D HA 0.258 4.898 4.640 -0.001 0.000 0.205 46 D C 0.831 177.036 176.300 -0.157 0.000 0.961 46 D CA 1.773 55.716 54.000 -0.095 0.000 0.853 46 D CB 0.293 41.042 40.800 -0.084 0.000 0.967 46 D HN 0.720 nan 8.370 nan 0.000 0.496 47 A N -0.185 122.535 122.820 -0.167 0.000 2.583 47 A HA 0.705 5.025 4.320 -0.001 0.000 0.289 47 A C -1.586 175.913 177.584 -0.142 0.000 1.151 47 A CA -0.587 51.352 52.037 -0.163 0.000 0.695 47 A CB 1.168 20.096 19.000 -0.120 0.000 1.290 47 A HN 0.036 nan 8.150 nan 0.000 0.419 48 L N 0.159 121.329 121.223 -0.089 0.000 2.370 48 L HA 0.650 4.990 4.340 -0.001 0.000 0.266 48 L C -0.330 176.556 176.870 0.026 0.000 1.002 48 L CA -0.424 54.371 54.840 -0.076 0.000 0.818 48 L CB 2.250 44.246 42.059 -0.106 0.000 1.325 48 L HN 0.873 nan 8.230 nan 0.000 0.418 49 E N 3.087 123.310 120.200 0.038 0.000 2.185 49 E HA 0.538 4.888 4.350 -0.001 0.000 0.261 49 E C -1.756 174.854 176.600 0.017 0.000 0.879 49 E CA -0.524 55.984 56.400 0.180 0.000 0.756 49 E CB 1.430 31.352 29.700 0.371 0.000 1.152 49 E HN 0.469 nan 8.360 nan 0.000 0.416 50 L N 3.433 124.648 121.223 -0.012 0.000 2.341 50 L HA 0.597 4.937 4.340 -0.001 0.000 0.278 50 L C 0.513 177.354 176.870 -0.049 0.000 1.005 50 L CA -0.967 53.754 54.840 -0.199 0.000 0.818 50 L CB 1.955 43.921 42.059 -0.156 0.000 1.259 50 L HN 0.571 nan 8.230 nan 0.000 0.418 51 G N 2.138 110.853 108.800 -0.141 0.000 2.367 51 G HA2 0.538 4.497 3.960 -0.001 0.000 0.314 51 G HA3 0.538 4.497 3.960 -0.001 0.000 0.314 51 G C -0.767 174.155 174.900 0.036 0.000 1.130 51 G CA -0.367 44.846 45.100 0.188 0.000 0.864 51 G HN 0.290 nan 8.290 nan 0.000 0.486 52 V N 4.009 123.968 119.914 0.075 0.000 2.350 52 V HA 0.249 4.369 4.120 -0.001 0.000 0.276 52 V C -1.893 174.249 176.094 0.080 0.000 1.028 52 V CA -1.431 60.880 62.300 0.018 0.000 0.860 52 V CB 1.716 33.553 31.823 0.023 0.000 0.990 52 V HN 0.595 nan 8.190 nan 0.000 0.453 53 P HA 0.056 nan 4.420 nan 0.000 0.262 53 P C -1.014 176.407 177.300 0.203 0.000 1.182 53 P CA 0.357 63.351 63.100 -0.176 0.000 0.761 53 P CB 0.100 31.310 31.700 -0.816 0.000 0.795 54 F N 2.147 122.230 119.950 0.222 0.000 2.565 54 F HA 0.306 4.833 4.527 -0.001 0.000 0.313 54 F C 1.359 177.343 175.800 0.307 0.000 1.091 54 F CA -0.826 57.349 58.000 0.292 0.000 0.915 54 F CB 1.460 40.465 39.000 0.008 0.000 1.208 54 F HN 0.309 nan 8.300 nan 0.000 0.453 55 S N 1.136 116.501 115.700 -0.558 0.000 2.383 55 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 55 S C 0.106 174.285 174.600 -0.700 0.000 1.030 55 S CA 1.479 59.256 58.200 -0.705 0.000 1.002 55 S CB -0.267 62.506 63.200 -0.712 0.000 0.829 55 S HN 0.656 nan 8.310 nan 0.000 0.467 56 D N 2.645 122.335 120.400 -1.184 0.000 2.502 56 D HA 0.241 4.881 4.640 -0.001 0.000 0.301 56 D C -2.808 173.208 176.300 -0.474 0.000 1.202 56 D CA -1.182 52.437 54.000 -0.634 0.000 0.878 56 D CB 1.460 41.984 40.800 -0.461 0.000 1.062 56 D HN 0.336 nan 8.370 nan 0.000 0.499 57 P HA 0.039 nan 4.420 nan 0.000 0.230 57 P C 1.227 178.490 177.300 -0.063 0.000 1.791 57 P CA -0.384 62.389 63.100 -0.546 0.000 1.020 57 P CB -0.115 31.487 31.700 -0.165 0.000 1.977 58 L N -1.413 119.821 121.223 0.017 0.000 2.651 58 L HA 0.091 4.431 4.340 -0.001 0.000 0.236 58 L C 1.424 178.398 176.870 0.174 0.000 1.173 58 L CA 1.447 56.353 54.840 0.110 0.000 0.843 58 L CB -1.357 40.767 42.059 0.109 0.000 0.964 58 L HN 0.119 nan 8.230 nan 0.000 0.454 59 A N -1.694 121.311 122.820 0.310 0.000 2.637 59 A HA 0.378 4.698 4.320 -0.001 0.000 0.293 59 A C -0.039 177.621 177.584 0.127 0.000 1.216 59 A CA -0.443 51.701 52.037 0.179 0.000 0.956 59 A CB -0.198 18.859 19.000 0.095 0.000 1.174 59 A HN 0.383 nan 8.150 nan 0.000 0.525 60 D N -0.662 119.817 120.400 0.131 0.000 2.732 60 D HA 0.465 5.104 4.640 -0.001 0.000 0.229 60 D C 0.175 176.501 176.300 0.043 0.000 1.152 60 D CA -0.152 53.891 54.000 0.071 0.000 0.854 60 D CB 2.175 43.039 40.800 0.106 0.000 1.590 60 D HN 0.216 nan 8.370 nan 0.000 0.468 61 G N 0.668 109.482 108.800 0.022 0.000 2.588 61 G HA2 0.258 4.217 3.960 -0.001 0.000 0.281 61 G HA3 0.258 4.217 3.960 -0.001 0.000 0.281 61 G C -1.381 173.535 174.900 0.027 0.000 1.236 61 G CA -0.739 44.374 45.100 0.022 0.000 0.969 61 G HN 0.212 nan 8.290 nan 0.000 0.504 62 P HA -0.149 nan 4.420 nan 0.000 0.216 62 P C 1.724 179.044 177.300 0.034 0.000 1.150 62 P CA 1.849 64.964 63.100 0.025 0.000 0.843 62 P CB -0.106 31.605 31.700 0.019 0.000 0.787 63 T N 0.906 115.480 114.554 0.034 0.000 2.652 63 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 63 T C 1.925 176.666 174.700 0.068 0.000 1.039 63 T CA 1.362 63.489 62.100 0.045 0.000 1.153 63 T CB -0.559 68.335 68.868 0.044 0.000 0.863 63 T HN -0.011 nan 8.240 nan 0.000 0.428 64 I N 1.523 122.138 120.570 0.074 0.000 2.286 64 I HA -0.087 4.083 4.170 -0.001 0.000 0.245 64 I C 2.521 178.700 176.117 0.102 0.000 1.104 64 I CA 1.196 62.563 61.300 0.111 0.000 1.397 64 I CB -1.482 36.564 38.000 0.077 0.000 1.072 64 I HN 0.364 nan 8.210 nan 0.000 0.417 65 Q N 0.825 120.669 119.800 0.073 0.000 2.096 65 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 65 Q C 1.958 178.000 176.000 0.069 0.000 0.982 65 Q CA 1.872 57.714 55.803 0.065 0.000 0.850 65 Q CB -0.306 28.455 28.738 0.038 0.000 0.901 65 Q HN 0.635 nan 8.270 nan 0.000 0.422 66 N N 0.018 118.753 118.700 0.059 0.000 2.270 66 N HA -0.067 4.673 4.740 -0.001 0.000 0.181 66 N C 1.735 177.279 175.510 0.057 0.000 1.016 66 N CA 0.555 53.636 53.050 0.052 0.000 0.870 66 N CB -0.059 38.451 38.487 0.039 0.000 0.979 66 N HN 0.190 nan 8.380 nan 0.000 0.431 67 A N 1.560 124.419 122.820 0.065 0.000 1.902 67 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 67 A C 1.867 179.468 177.584 0.028 0.000 1.181 67 A CA 1.356 53.426 52.037 0.054 0.000 0.623 67 A CB -0.669 18.389 19.000 0.096 0.000 0.818 67 A HN 0.329 nan 8.150 nan 0.000 0.443 68 N N -0.257 118.475 118.700 0.052 0.000 2.188 68 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 68 N C 1.592 177.160 175.510 0.097 0.000 1.018 68 N CA 0.806 53.858 53.050 0.004 0.000 0.858 68 N CB -0.135 38.433 38.487 0.135 0.000 0.989 68 N HN 0.275 nan 8.380 nan 0.000 0.426 69 L N 1.612 122.929 121.223 0.157 0.000 2.046 69 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 69 L C 2.312 179.255 176.870 0.122 0.000 1.077 69 L CA 1.544 56.490 54.840 0.178 0.000 0.747 69 L CB -0.770 41.349 42.059 0.100 0.000 0.896 69 L HN 0.219 nan 8.230 nan 0.000 0.432 70 R N -0.670 119.865 120.500 0.058 0.000 2.073 70 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 70 R C 2.267 178.571 176.300 0.006 0.000 1.134 70 R CA 1.395 57.513 56.100 0.030 0.000 0.952 70 R CB -0.349 29.958 30.300 0.012 0.000 0.850 70 R HN 0.354 nan 8.270 nan 0.000 0.433 71 A N 0.882 123.669 122.820 -0.056 0.000 1.877 71 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 71 A C 1.924 179.439 177.584 -0.114 0.000 1.186 71 A CA 1.291 53.243 52.037 -0.140 0.000 0.620 71 A CB -0.651 18.184 19.000 -0.275 0.000 0.822 71 A HN 0.186 nan 8.150 nan 0.000 0.443 72 F N 0.255 120.213 119.950 0.014 0.000 2.171 72 F HA -0.088 4.439 4.527 -0.001 0.000 0.300 72 F C 2.773 178.576 175.800 0.005 0.000 1.090 72 F CA 0.709 58.714 58.000 0.009 0.000 1.293 72 F CB -0.733 38.265 39.000 -0.002 0.000 1.013 72 F HN 0.255 nan 8.300 nan 0.000 0.486 73 A N -0.346 122.579 122.820 0.175 0.000 2.070 73 A HA 0.026 4.345 4.320 -0.001 0.000 0.220 73 A C 2.226 179.850 177.584 0.068 0.000 1.159 73 A CA 1.507 53.603 52.037 0.100 0.000 0.656 73 A CB -1.047 17.994 19.000 0.068 0.000 0.800 73 A HN 0.265 nan 8.150 nan 0.000 0.453 74 A N -1.905 120.947 122.820 0.053 0.000 2.275 74 A HA 0.435 4.755 4.320 -0.001 0.000 0.212 74 A C 1.693 179.301 177.584 0.039 0.000 1.201 74 A CA 1.061 53.116 52.037 0.030 0.000 0.843 74 A CB -0.809 18.193 19.000 0.004 0.000 0.873 74 A HN 1.825 nan 8.150 nan 0.000 0.492 75 G N -0.966 107.879 108.800 0.075 0.000 2.143 75 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.248 75 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.248 75 G C 0.197 175.143 174.900 0.076 0.000 0.991 75 G CA 0.158 45.312 45.100 0.090 0.000 0.689 75 G HN 0.735 nan 8.290 nan 0.000 0.522 76 V N 1.761 121.693 119.914 0.031 0.000 2.585 76 V HA 0.525 4.645 4.120 -0.001 0.000 0.296 76 V C 1.158 177.267 176.094 0.025 0.000 1.035 76 V CA 0.955 63.245 62.300 -0.018 0.000 1.084 76 V CB 1.000 32.752 31.823 -0.119 0.000 0.953 76 V HN 0.881 nan 8.190 nan 0.000 0.483 77 T N 2.759 117.347 114.554 0.056 0.000 2.916 77 T HA 0.500 4.849 4.350 -0.001 0.000 0.292 77 T C -2.140 172.622 174.700 0.104 0.000 1.064 77 T CA -2.102 60.068 62.100 0.117 0.000 1.011 77 T CB 2.196 71.140 68.868 0.127 0.000 1.152 77 T HN 0.301 nan 8.240 nan 0.000 0.510 78 P HA -0.018 nan 4.420 nan 0.000 0.216 78 P C 1.664 179.116 177.300 0.253 0.000 1.150 78 P CA 1.594 64.810 63.100 0.194 0.000 0.837 78 P CB -0.256 31.610 31.700 0.277 0.000 0.786 79 A N -0.391 122.560 122.820 0.218 0.000 1.902 79 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 79 A C 2.217 179.897 177.584 0.161 0.000 1.181 79 A CA 1.658 53.815 52.037 0.201 0.000 0.623 79 A CB -1.260 17.811 19.000 0.119 0.000 0.818 79 A HN 0.217 nan 8.150 nan 0.000 0.443 80 Q N -1.181 118.679 119.800 0.101 0.000 2.119 80 Q HA -0.144 4.196 4.340 -0.001 0.000 0.201 80 Q C 2.292 178.310 176.000 0.030 0.000 0.972 80 Q CA 1.441 57.279 55.803 0.058 0.000 0.847 80 Q CB -0.403 28.355 28.738 0.033 0.000 0.903 80 Q HN 0.766 nan 8.270 nan 0.000 0.433 81 C N -0.072 119.227 119.300 -0.002 0.000 2.413 81 C HA -0.138 4.322 4.460 -0.001 0.000 0.276 81 C C 2.280 177.188 174.990 -0.136 0.000 1.248 81 C CA 0.517 59.472 59.018 -0.106 0.000 1.742 81 C CB -1.031 26.597 27.740 -0.186 0.000 2.017 81 C HN 0.436 nan 8.230 nan 0.000 0.481 82 F N 1.226 121.166 119.950 -0.017 0.000 2.234 82 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 82 F C 2.337 178.116 175.800 -0.035 0.000 1.087 82 F CA 1.522 59.497 58.000 -0.042 0.000 1.340 82 F CB -0.613 38.349 39.000 -0.062 0.000 1.031 82 F HN 0.368 nan 8.300 nan 0.000 0.500 83 E N -0.454 119.829 120.200 0.139 0.000 2.106 83 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 83 E C 2.244 178.867 176.600 0.039 0.000 0.984 83 E CA 1.210 57.654 56.400 0.075 0.000 0.806 83 E CB -0.181 29.551 29.700 0.053 0.000 0.750 83 E HN 0.400 nan 8.360 nan 0.000 0.458 84 M N 0.364 119.972 119.600 0.014 0.000 2.099 84 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 84 M C 2.312 178.605 176.300 -0.012 0.000 1.067 84 M CA 1.306 56.599 55.300 -0.011 0.000 1.124 84 M CB -0.282 32.294 32.600 -0.041 0.000 1.353 84 M HN 0.134 nan 8.290 nan 0.000 0.410 85 L N -0.011 121.195 121.223 -0.028 0.000 2.043 85 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 85 L C 2.859 179.741 176.870 0.021 0.000 1.075 85 L CA 1.382 56.208 54.840 -0.023 0.000 0.752 85 L CB -0.967 41.059 42.059 -0.054 0.000 0.891 85 L HN 0.329 nan 8.230 nan 0.000 0.432 86 A N 0.318 123.165 122.820 0.044 0.000 1.883 86 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 86 A C 2.197 179.795 177.584 0.022 0.000 1.186 86 A CA 1.711 53.771 52.037 0.038 0.000 0.624 86 A CB -0.699 18.325 19.000 0.040 0.000 0.822 86 A HN 0.374 nan 8.150 nan 0.000 0.444 87 I N -0.334 120.247 120.570 0.019 0.000 2.226 87 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 87 I C 2.290 178.421 176.117 0.024 0.000 1.100 87 I CA 1.358 62.665 61.300 0.012 0.000 1.374 87 I CB -0.372 37.634 38.000 0.010 0.000 1.057 87 I HN 0.308 nan 8.210 nan 0.000 0.413 88 I N 0.389 120.984 120.570 0.042 0.000 2.226 88 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 88 I C 2.744 178.937 176.117 0.126 0.000 1.100 88 I CA 1.116 62.477 61.300 0.102 0.000 1.374 88 I CB -0.353 37.678 38.000 0.052 0.000 1.057 88 I HN 0.190 nan 8.210 nan 0.000 0.413 89 R N 1.639 122.175 120.500 0.059 0.000 2.092 89 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 89 R C 1.906 178.217 176.300 0.018 0.000 1.119 89 R CA 1.556 57.684 56.100 0.045 0.000 0.970 89 R CB -0.449 29.867 30.300 0.026 0.000 0.864 89 R HN 0.390 nan 8.270 nan 0.000 0.440 90 E N -0.085 120.114 120.200 -0.001 0.000 2.268 90 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 90 E C 1.598 178.148 176.600 -0.082 0.000 0.995 90 E CA 1.045 57.427 56.400 -0.030 0.000 0.836 90 E CB 0.050 29.735 29.700 -0.025 0.000 0.763 90 E HN 0.354 nan 8.360 nan 0.000 0.491 91 K N -0.197 120.121 120.400 -0.136 0.000 2.284 91 K HA 0.048 4.368 4.320 -0.001 0.000 0.198 91 K C 0.251 176.492 176.600 -0.598 0.000 1.048 91 K CA 0.507 56.573 56.287 -0.367 0.000 0.987 91 K CB 0.465 32.682 32.500 -0.473 0.000 0.800 91 K HN 0.143 nan 8.250 nan 0.000 0.486 92 H N 0.563 119.617 119.070 -0.027 0.000 2.953 92 H HA 0.125 4.681 4.556 -0.001 0.000 0.290 92 H C -2.112 173.193 175.328 -0.038 0.000 1.113 92 H CA -1.751 54.276 56.048 -0.034 0.000 1.454 92 H CB 1.556 31.293 29.762 -0.040 0.000 1.525 92 H HN 0.003 nan 8.280 nan 0.000 0.505 93 P HA -0.103 nan 4.420 nan 0.000 0.222 93 P C 1.259 178.558 177.300 -0.002 0.000 1.153 93 P CA 1.081 64.186 63.100 0.009 0.000 0.798 93 P CB 0.355 32.050 31.700 -0.007 0.000 0.796 94 T N -4.140 110.412 114.554 -0.003 0.000 2.990 94 T HA 0.191 4.541 4.350 -0.001 0.000 0.250 94 T C 0.947 175.597 174.700 -0.083 0.000 1.041 94 T CA -0.349 61.727 62.100 -0.039 0.000 1.010 94 T CB -0.552 68.295 68.868 -0.035 0.000 1.003 94 T HN -0.011 nan 8.240 nan 0.000 0.499 95 I N 3.752 124.279 120.570 -0.072 0.000 2.598 95 I HA 0.264 4.434 4.170 -0.001 0.000 0.284 95 I C -2.550 173.449 176.117 -0.197 0.000 1.140 95 I CA -2.624 58.594 61.300 -0.136 0.000 1.420 95 I CB 1.134 39.056 38.000 -0.129 0.000 1.387 95 I HN -0.004 nan 8.210 nan 0.000 0.553 96 P HA 0.198 nan 4.420 nan 0.000 0.268 96 P C -0.996 176.142 177.300 -0.270 0.000 1.204 96 P CA 0.301 63.089 63.100 -0.521 0.000 0.768 96 P CB 0.464 31.484 31.700 -1.133 0.000 0.842 97 I N 2.670 123.152 120.570 -0.147 0.000 2.410 97 I HA 0.467 4.637 4.170 -0.001 0.000 0.286 97 I C 0.550 176.746 176.117 0.131 0.000 1.009 97 I CA -0.263 61.033 61.300 -0.007 0.000 1.111 97 I CB 1.965 39.953 38.000 -0.019 0.000 1.262 97 I HN 0.346 nan 8.210 nan 0.000 0.443 98 G N 6.972 115.899 108.800 0.212 0.000 2.452 98 G HA2 0.750 4.710 3.960 -0.001 0.000 0.324 98 G HA3 0.750 4.710 3.960 -0.001 0.000 0.324 98 G C -0.970 174.039 174.900 0.182 0.000 1.214 98 G CA -0.517 44.750 45.100 0.279 0.000 0.947 98 G HN 0.390 nan 8.290 nan 0.000 0.478 99 L N 2.056 123.371 121.223 0.154 0.000 2.325 99 L HA 0.490 4.830 4.340 -0.001 0.000 0.278 99 L C -0.442 176.504 176.870 0.127 0.000 1.023 99 L CA -1.084 53.826 54.840 0.117 0.000 0.811 99 L CB 2.041 44.157 42.059 0.095 0.000 1.249 99 L HN 0.182 nan 8.230 nan 0.000 0.431 100 L N 4.485 125.796 121.223 0.147 0.000 2.294 100 L HA 0.513 4.853 4.340 -0.001 0.000 0.283 100 L C -0.729 176.153 176.870 0.021 0.000 1.015 100 L CA -0.084 54.806 54.840 0.083 0.000 0.831 100 L CB 1.254 43.428 42.059 0.192 0.000 1.217 100 L HN 0.625 nan 8.230 nan 0.000 0.420 101 M N 4.267 123.800 119.600 -0.112 0.000 2.777 101 M HA 0.403 4.883 4.480 -0.001 0.000 0.307 101 M C -1.175 174.890 176.300 -0.392 0.000 1.228 101 M CA -0.588 54.614 55.300 -0.164 0.000 0.871 101 M CB 1.803 34.280 32.600 -0.206 0.000 1.721 101 M HN 0.327 nan 8.290 nan 0.000 0.487 102 Y N -0.587 119.514 120.300 -0.332 0.000 2.377 102 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 102 Y C 1.239 176.861 175.900 -0.463 0.000 1.011 102 Y CA -0.095 57.736 58.100 -0.449 0.000 1.093 102 Y CB 1.773 39.743 38.460 -0.818 0.000 1.201 102 Y HN 0.891 nan 8.280 nan 0.000 0.455 103 A N 2.674 125.342 122.820 -0.252 0.000 1.929 103 A HA -0.365 3.955 4.320 -0.001 0.000 0.221 103 A C 2.010 179.577 177.584 -0.029 0.000 1.211 103 A CA 2.725 54.673 52.037 -0.148 0.000 0.657 103 A CB -0.710 18.215 19.000 -0.125 0.000 0.827 103 A HN 0.927 nan 8.150 nan 0.000 0.462 104 N N -0.286 118.354 118.700 -0.100 0.000 2.166 104 N HA -0.074 4.666 4.740 -0.001 0.000 0.186 104 N C 1.489 177.006 175.510 0.011 0.000 1.019 104 N CA 1.519 54.584 53.050 0.025 0.000 0.856 104 N CB -0.353 38.194 38.487 0.100 0.000 0.993 104 N HN 0.528 nan 8.380 nan 0.000 0.426 105 L N -0.758 120.361 121.223 -0.174 0.000 2.275 105 L HA -0.055 4.285 4.340 -0.001 0.000 0.215 105 L C 1.805 178.558 176.870 -0.194 0.000 1.119 105 L CA 0.412 55.200 54.840 -0.087 0.000 0.790 105 L CB -0.170 41.837 42.059 -0.087 0.000 0.919 105 L HN 0.097 nan 8.230 nan 0.000 0.443 106 V N -0.978 118.716 119.914 -0.366 0.000 2.446 106 V HA -0.210 3.910 4.120 -0.001 0.000 0.244 106 V C 2.060 178.115 176.094 -0.065 0.000 1.039 106 V CA 1.358 63.289 62.300 -0.615 0.000 1.045 106 V CB -0.379 31.158 31.823 -0.478 0.000 0.681 106 V HN 0.306 nan 8.190 nan 0.000 0.459 107 F N 1.624 121.556 119.950 -0.031 0.000 2.367 107 F HA -0.044 4.482 4.527 -0.001 0.000 0.298 107 F C 2.134 177.945 175.800 0.019 0.000 1.094 107 F CA 1.285 59.291 58.000 0.011 0.000 1.409 107 F CB -0.320 38.722 39.000 0.071 0.000 1.064 107 F HN 0.199 nan 8.300 nan 0.000 0.528 108 N N 1.044 119.808 118.700 0.106 0.000 2.055 108 N HA -0.320 4.420 4.740 -0.001 0.000 0.200 108 N C 1.221 176.678 175.510 -0.088 0.000 1.037 108 N CA 2.196 55.277 53.050 0.053 0.000 0.881 108 N CB -0.602 37.949 38.487 0.106 0.000 1.075 108 N HN 0.189 nan 8.380 nan 0.000 0.470 109 N N 0.227 118.891 118.700 -0.059 0.000 2.320 109 N HA 0.204 4.944 4.740 -0.001 0.000 0.237 109 N C -0.744 174.688 175.510 -0.131 0.000 1.129 109 N CA 0.729 53.732 53.050 -0.080 0.000 0.854 109 N CB 0.068 38.541 38.487 -0.022 0.000 1.083 109 N HN 0.499 nan 8.380 nan 0.000 0.504 110 G N 0.981 109.635 108.800 -0.243 0.000 3.355 110 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.686 110 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.686 110 G C 0.817 175.653 174.900 -0.108 0.000 1.097 110 G CA -0.604 44.353 45.100 -0.238 0.000 0.881 110 G HN 0.166 nan 8.290 nan 0.000 0.550 111 I N 1.055 121.556 120.570 -0.114 0.000 2.127 111 I HA -0.181 3.989 4.170 -0.001 0.000 0.241 111 I C 2.480 178.711 176.117 0.192 0.000 1.075 111 I CA 2.096 63.419 61.300 0.038 0.000 1.334 111 I CB -0.219 37.712 38.000 -0.116 0.000 1.040 111 I HN 0.745 nan 8.210 nan 0.000 0.405 112 D N 0.905 121.362 120.400 0.096 0.000 2.104 112 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 112 D C 2.171 178.461 176.300 -0.016 0.000 0.994 112 D CA 1.621 55.695 54.000 0.123 0.000 0.830 112 D CB 0.033 40.898 40.800 0.109 0.000 0.959 112 D HN 0.314 nan 8.370 nan 0.000 0.452 113 A N -0.553 122.244 122.820 -0.038 0.000 1.940 113 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 113 A C 2.141 179.635 177.584 -0.148 0.000 1.176 113 A CA 1.285 53.255 52.037 -0.112 0.000 0.631 113 A CB -1.140 17.808 19.000 -0.088 0.000 0.814 113 A HN 0.460 nan 8.150 nan 0.000 0.446 114 F N -0.800 119.044 119.950 -0.177 0.000 2.075 114 F HA -0.168 4.358 4.527 -0.001 0.000 0.297 114 F C 2.079 177.708 175.800 -0.284 0.000 1.113 114 F CA 1.800 59.661 58.000 -0.231 0.000 1.218 114 F CB -0.388 38.480 39.000 -0.220 0.000 0.984 114 F HN 0.288 nan 8.300 nan 0.000 0.472 115 Y N 0.109 120.398 120.300 -0.018 0.000 2.352 115 Y HA -0.051 4.499 4.550 -0.001 0.000 0.292 115 Y C 2.504 178.171 175.900 -0.388 0.000 1.136 115 Y CA 1.014 59.055 58.100 -0.098 0.000 1.227 115 Y CB -1.099 37.424 38.460 0.106 0.000 0.991 115 Y HN 0.174 nan 8.280 nan 0.000 0.545 116 A N 0.016 122.489 122.820 -0.578 0.000 1.898 116 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 116 A C 2.195 179.583 177.584 -0.328 0.000 1.181 116 A CA 1.717 53.391 52.037 -0.605 0.000 0.620 116 A CB -0.479 18.209 19.000 -0.520 0.000 0.819 116 A HN 0.301 nan 8.150 nan 0.000 0.442 117 R N -0.097 120.142 120.500 -0.435 0.000 2.092 117 R HA -0.091 4.248 4.340 -0.001 0.000 0.231 117 R C 1.946 178.004 176.300 -0.403 0.000 1.119 117 R CA 2.080 57.855 56.100 -0.542 0.000 0.970 117 R CB -1.570 28.157 30.300 -0.954 0.000 0.864 117 R HN 0.523 nan 8.270 nan 0.000 0.440 118 C N 0.346 119.439 119.300 -0.345 0.000 2.432 118 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 118 C C 2.517 177.511 174.990 0.008 0.000 1.249 118 C CA 1.233 60.208 59.018 -0.071 0.000 1.725 118 C CB -0.840 26.854 27.740 -0.076 0.000 2.028 118 C HN 0.678 nan 8.230 nan 0.000 0.477 119 E N 0.446 120.652 120.200 0.009 0.000 2.077 119 E HA -0.293 4.057 4.350 -0.001 0.000 0.193 119 E C 2.235 178.849 176.600 0.022 0.000 0.989 119 E CA 1.377 57.812 56.400 0.059 0.000 0.800 119 E CB -0.346 29.426 29.700 0.120 0.000 0.746 119 E HN 0.705 nan 8.360 nan 0.000 0.452 120 Q N 0.415 120.199 119.800 -0.027 0.000 2.096 120 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 120 Q C 2.201 178.195 176.000 -0.011 0.000 0.982 120 Q CA 2.266 58.049 55.803 -0.033 0.000 0.850 120 Q CB -0.046 28.640 28.738 -0.085 0.000 0.901 120 Q HN 0.399 nan 8.270 nan 0.000 0.422 121 V N -3.673 116.245 119.914 0.007 0.000 3.461 121 V HA 0.335 4.455 4.120 -0.001 0.000 0.267 121 V C 1.063 177.184 176.094 0.045 0.000 1.186 121 V CA 0.911 63.239 62.300 0.047 0.000 1.154 121 V CB -0.092 31.809 31.823 0.130 0.000 0.802 121 V HN 0.476 nan 8.190 nan 0.000 0.474 122 G N -0.162 108.663 108.800 0.041 0.000 2.130 122 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 122 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 122 G C -0.054 174.872 174.900 0.043 0.000 0.999 122 G CA -0.041 45.082 45.100 0.038 0.000 0.686 122 G HN 0.707 nan 8.290 nan 0.000 0.515 123 V N 0.563 120.514 119.914 0.063 0.000 2.775 123 V HA 0.296 4.415 4.120 -0.001 0.000 0.299 123 V C 1.127 177.286 176.094 0.107 0.000 1.062 123 V CA 0.579 62.924 62.300 0.075 0.000 1.063 123 V CB 1.438 33.311 31.823 0.084 0.000 0.994 123 V HN 0.334 nan 8.190 nan 0.000 0.483 124 D N 0.913 121.394 120.400 0.134 0.000 2.379 124 D HA 0.110 4.750 4.640 -0.001 0.000 0.218 124 D C 0.653 177.155 176.300 0.337 0.000 1.006 124 D CA 0.751 54.875 54.000 0.206 0.000 0.893 124 D CB 0.975 41.834 40.800 0.099 0.000 1.019 124 D HN 0.663 nan 8.370 nan 0.000 0.503 125 S N -0.413 115.486 115.700 0.331 0.000 2.607 125 S HA 0.640 5.110 4.470 -0.001 0.000 0.273 125 S C -1.044 173.673 174.600 0.195 0.000 1.148 125 S CA -0.713 57.633 58.200 0.243 0.000 0.833 125 S CB 2.723 66.022 63.200 0.165 0.000 1.130 125 S HN -0.160 nan 8.310 nan 0.000 0.470 126 V N 1.597 121.593 119.914 0.137 0.000 2.655 126 V HA 0.496 4.616 4.120 -0.001 0.000 0.301 126 V C -1.120 174.960 176.094 -0.022 0.000 1.082 126 V CA -0.578 61.808 62.300 0.143 0.000 0.899 126 V CB 1.645 33.671 31.823 0.338 0.000 1.014 126 V HN 0.937 nan 8.190 nan 0.000 0.429 127 L N 5.744 126.924 121.223 -0.072 0.000 2.287 127 L HA 0.665 5.005 4.340 -0.001 0.000 0.287 127 L C -0.832 175.902 176.870 -0.227 0.000 1.022 127 L CA -0.575 54.142 54.840 -0.204 0.000 0.814 127 L CB 1.666 43.626 42.059 -0.166 0.000 1.217 127 L HN 0.501 nan 8.230 nan 0.000 0.420 128 V N 5.970 125.702 119.914 -0.302 0.000 2.304 128 V HA 0.222 4.342 4.120 -0.001 0.000 0.269 128 V C 1.225 177.071 176.094 -0.414 0.000 1.036 128 V CA 0.117 62.192 62.300 -0.375 0.000 0.840 128 V CB 0.720 32.257 31.823 -0.476 0.000 1.036 128 V HN 1.014 nan 8.190 nan 0.000 0.466 129 A N 4.274 126.782 122.820 -0.520 0.000 1.958 129 A HA -0.192 4.128 4.320 -0.001 0.000 0.221 129 A C 1.471 178.827 177.584 -0.380 0.000 1.178 129 A CA 2.176 53.896 52.037 -0.528 0.000 0.642 129 A CB -0.255 18.243 19.000 -0.837 0.000 0.816 129 A HN 0.908 nan 8.150 nan 0.000 0.453 130 D N -1.166 119.014 120.400 -0.366 0.000 2.615 130 D HA 0.294 4.934 4.640 -0.001 0.000 0.236 130 D C -0.469 175.716 176.300 -0.192 0.000 1.233 130 D CA -0.215 53.673 54.000 -0.188 0.000 0.829 130 D CB -0.172 40.596 40.800 -0.053 0.000 1.024 130 D HN 0.060 nan 8.370 nan 0.000 0.490 131 V N 2.693 122.458 119.914 -0.248 0.000 2.305 131 V HA 0.309 4.429 4.120 -0.001 0.000 0.275 131 V C -2.055 173.989 176.094 -0.082 0.000 1.020 131 V CA -1.365 60.787 62.300 -0.247 0.000 0.811 131 V CB 1.667 33.149 31.823 -0.568 0.000 1.031 131 V HN 0.118 nan 8.190 nan 0.000 0.439 132 P HA 0.130 nan 4.420 nan 0.000 0.272 132 P C 1.285 178.603 177.300 0.029 0.000 1.240 132 P CA -0.093 63.012 63.100 0.009 0.000 0.791 132 P CB 1.450 33.144 31.700 -0.011 0.000 0.978 133 V N -1.219 118.682 119.914 -0.023 0.000 2.568 133 V HA -0.241 3.879 4.120 -0.001 0.000 0.253 133 V C 1.970 178.059 176.094 -0.007 0.000 1.072 133 V CA 1.870 64.098 62.300 -0.121 0.000 1.084 133 V CB -1.743 29.957 31.823 -0.205 0.000 0.676 133 V HN 0.357 nan 8.190 nan 0.000 0.469 134 E N 0.696 120.898 120.200 0.004 0.000 2.204 134 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 134 E C 2.025 178.639 176.600 0.023 0.000 0.990 134 E CA 1.407 57.817 56.400 0.017 0.000 0.821 134 E CB -0.166 29.537 29.700 0.006 0.000 0.750 134 E HN 0.700 nan 8.360 nan 0.000 0.477 135 E N -0.711 119.508 120.200 0.031 0.000 2.501 135 E HA 0.083 4.432 4.350 -0.001 0.000 0.201 135 E C 1.131 177.821 176.600 0.150 0.000 1.016 135 E CA 0.258 56.699 56.400 0.069 0.000 0.920 135 E CB 0.745 30.474 29.700 0.049 0.000 1.023 135 E HN 0.212 nan 8.360 nan 0.000 0.474 136 S N 0.065 115.834 115.700 0.116 0.000 2.522 136 S HA 0.084 4.553 4.470 -0.001 0.000 0.227 136 S C 2.101 176.820 174.600 0.199 0.000 0.986 136 S CA 0.533 58.869 58.200 0.226 0.000 0.929 136 S CB 0.123 63.480 63.200 0.262 0.000 0.769 136 S HN 0.188 nan 8.310 nan 0.000 0.529 137 A N 4.111 126.951 122.820 0.034 0.000 1.863 137 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 137 A C 0.520 178.105 177.584 0.001 0.000 1.233 137 A CA 2.095 54.104 52.037 -0.046 0.000 0.655 137 A CB -2.060 16.906 19.000 -0.056 0.000 0.839 137 A HN 0.620 nan 8.150 nan 0.000 0.454 138 P HA -0.153 nan 4.420 nan 0.000 0.219 138 P C 1.192 178.399 177.300 -0.155 0.000 1.146 138 P CA 1.308 64.348 63.100 -0.100 0.000 0.808 138 P CB -0.258 31.341 31.700 -0.168 0.000 0.779 139 F N 1.564 121.528 119.950 0.023 0.000 2.098 139 F HA -0.058 4.468 4.527 -0.001 0.000 0.294 139 F C 2.880 178.563 175.800 -0.195 0.000 1.107 139 F CA 1.403 59.406 58.000 0.006 0.000 1.234 139 F CB -1.053 38.011 39.000 0.107 0.000 1.002 139 F HN -0.138 nan 8.300 nan 0.000 0.472 140 R N 0.559 121.121 120.500 0.105 0.000 2.115 140 R HA -0.135 4.205 4.340 -0.001 0.000 0.230 140 R C 1.778 178.022 176.300 -0.094 0.000 1.111 140 R CA 1.467 57.568 56.100 0.002 0.000 0.976 140 R CB -0.925 29.445 30.300 0.116 0.000 0.870 140 R HN 0.329 nan 8.270 nan 0.000 0.445 141 Q N 1.071 120.817 119.800 -0.091 0.000 2.050 141 Q HA -0.057 4.283 4.340 -0.001 0.000 0.202 141 Q C 2.417 178.345 176.000 -0.119 0.000 0.980 141 Q CA 1.867 57.614 55.803 -0.093 0.000 0.840 141 Q CB -0.189 28.503 28.738 -0.076 0.000 0.898 141 Q HN 0.531 nan 8.270 nan 0.000 0.424 142 A N 1.027 123.750 122.820 -0.161 0.000 1.902 142 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 142 A C 2.288 179.737 177.584 -0.225 0.000 1.181 142 A CA 1.581 53.548 52.037 -0.117 0.000 0.623 142 A CB -0.898 18.060 19.000 -0.070 0.000 0.818 142 A HN 0.402 nan 8.150 nan 0.000 0.443 143 A N 0.013 122.447 122.820 -0.642 0.000 1.865 143 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 143 A C 2.167 179.694 177.584 -0.095 0.000 1.191 143 A CA 1.626 53.367 52.037 -0.495 0.000 0.623 143 A CB -0.749 17.994 19.000 -0.427 0.000 0.826 143 A HN 0.485 nan 8.150 nan 0.000 0.444 144 L N -1.161 120.005 121.223 -0.094 0.000 2.083 144 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 144 L C 2.815 179.645 176.870 -0.067 0.000 1.083 144 L CA 1.438 56.253 54.840 -0.041 0.000 0.752 144 L CB -0.528 41.511 42.059 -0.034 0.000 0.899 144 L HN 0.349 nan 8.230 nan 0.000 0.433 145 R N -0.844 119.577 120.500 -0.131 0.000 2.120 145 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 145 R C 1.231 177.276 176.300 -0.426 0.000 1.123 145 R CA 0.870 56.805 56.100 -0.275 0.000 0.975 145 R CB -0.190 29.894 30.300 -0.360 0.000 0.866 145 R HN 0.500 nan 8.270 nan 0.000 0.446 146 H N 0.186 119.270 119.070 0.022 0.000 2.487 146 H HA 0.180 4.736 4.556 -0.001 0.000 0.290 146 H C -0.085 175.284 175.328 0.068 0.000 1.081 146 H CA -0.240 55.842 56.048 0.056 0.000 1.116 146 H CB 0.242 30.068 29.762 0.106 0.000 1.560 146 H HN 0.163 nan 8.280 nan 0.000 0.548 147 N N 0.963 119.715 118.700 0.086 0.000 2.735 147 N HA -0.163 4.577 4.740 -0.001 0.000 0.248 147 N C -0.581 175.011 175.510 0.137 0.000 1.083 147 N CA 0.553 53.659 53.050 0.092 0.000 0.703 147 N CB -1.128 37.407 38.487 0.082 0.000 1.005 147 N HN 0.338 nan 8.380 nan 0.000 0.550 148 I N 0.181 120.845 120.570 0.156 0.000 2.378 148 I HA 0.423 4.593 4.170 -0.001 0.000 0.291 148 I C 0.808 177.007 176.117 0.136 0.000 0.992 148 I CA -1.234 60.186 61.300 0.200 0.000 1.154 148 I CB 1.475 39.678 38.000 0.338 0.000 1.315 148 I HN 0.086 nan 8.210 nan 0.000 0.448 149 A N 9.541 132.443 122.820 0.137 0.000 2.409 149 A HA 0.574 4.893 4.320 -0.001 0.000 0.267 149 A C -2.317 175.256 177.584 -0.018 0.000 1.127 149 A CA -1.083 50.987 52.037 0.055 0.000 0.795 149 A CB -0.259 18.761 19.000 0.033 0.000 1.061 149 A HN 0.425 nan 8.150 nan 0.000 0.502 150 P HA 0.337 nan 4.420 nan 0.000 0.293 150 P C -0.733 176.300 177.300 -0.445 0.000 1.300 150 P CA -0.069 62.898 63.100 -0.221 0.000 0.792 150 P CB 1.118 32.736 31.700 -0.136 0.000 0.925 151 I N 4.396 124.609 120.570 -0.595 0.000 2.392 151 I HA 0.397 4.567 4.170 -0.001 0.000 0.295 151 I C 0.183 175.820 176.117 -0.801 0.000 0.985 151 I CA -0.515 60.427 61.300 -0.598 0.000 1.221 151 I CB 0.522 38.211 38.000 -0.520 0.000 1.366 151 I HN 0.232 nan 8.210 nan 0.000 0.467 152 F N 5.075 124.984 119.950 -0.069 0.000 2.563 152 F HA 0.528 5.054 4.527 -0.001 0.000 0.316 152 F C 0.361 176.164 175.800 0.006 0.000 1.076 152 F CA -0.694 57.286 58.000 -0.034 0.000 0.921 152 F CB 1.620 40.624 39.000 0.006 0.000 1.209 152 F HN 0.168 nan 8.300 nan 0.000 0.462 153 I N 2.113 122.775 120.570 0.153 0.000 2.428 153 I HA 0.177 4.347 4.170 -0.001 0.000 0.289 153 I C -0.443 175.754 176.117 0.132 0.000 1.019 153 I CA -0.413 60.949 61.300 0.104 0.000 1.351 153 I CB 1.116 39.075 38.000 -0.068 0.000 1.412 153 I HN 0.556 nan 8.210 nan 0.000 0.513 154 C N 9.832 129.222 119.300 0.150 0.000 2.206 154 C HA 0.473 4.933 4.460 -0.001 0.000 0.324 154 C C -1.789 173.255 174.990 0.090 0.000 1.120 154 C CA -2.101 56.981 59.018 0.106 0.000 1.546 154 C CB -0.346 27.460 27.740 0.109 0.000 2.023 154 C HN 0.531 nan 8.230 nan 0.000 0.448 155 P HA 0.223 nan 4.420 nan 0.000 0.273 155 P C -2.318 175.008 177.300 0.043 0.000 1.250 155 P CA -0.672 62.455 63.100 0.046 0.000 0.793 155 P CB 0.462 32.177 31.700 0.024 0.000 1.011 156 P HA -0.104 nan 4.420 nan 0.000 0.216 156 P C 0.888 178.203 177.300 0.024 0.000 1.153 156 P CA 1.477 64.597 63.100 0.032 0.000 0.844 156 P CB -0.385 31.333 31.700 0.030 0.000 0.787 157 N N -0.474 118.237 118.700 0.019 0.000 2.471 157 N HA 0.127 4.867 4.740 -0.001 0.000 0.205 157 N C 0.203 175.720 175.510 0.011 0.000 1.251 157 N CA -0.187 52.871 53.050 0.013 0.000 0.843 157 N CB -0.969 37.524 38.487 0.010 0.000 1.044 157 N HN -0.007 nan 8.380 nan 0.000 0.461 158 A N 0.447 123.277 122.820 0.016 0.000 2.327 158 A HA 0.415 4.735 4.320 -0.001 0.000 0.255 158 A C 0.308 177.898 177.584 0.011 0.000 1.099 158 A CA -0.233 51.812 52.037 0.012 0.000 0.801 158 A CB 0.247 19.259 19.000 0.021 0.000 1.062 158 A HN 0.598 nan 8.150 nan 0.000 0.496 159 D N -1.208 119.195 120.400 0.004 0.000 2.614 159 D HA 0.223 4.863 4.640 -0.001 0.000 0.264 159 D C 0.165 176.471 176.300 0.009 0.000 1.092 159 D CA -0.280 53.723 54.000 0.005 0.000 1.071 159 D CB 0.446 41.242 40.800 -0.005 0.000 1.443 159 D HN 0.374 nan 8.370 nan 0.000 0.528 160 D N -0.693 119.717 120.400 0.016 0.000 2.149 160 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 160 D C 1.068 177.339 176.300 -0.050 0.000 0.990 160 D CA 1.371 55.389 54.000 0.031 0.000 0.839 160 D CB 0.129 40.955 40.800 0.043 0.000 0.948 160 D HN 0.271 nan 8.370 nan 0.000 0.460 161 D N -0.625 119.733 120.400 -0.070 0.000 2.117 161 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 161 D C 1.928 178.141 176.300 -0.145 0.000 0.987 161 D CA 0.394 54.322 54.000 -0.119 0.000 0.829 161 D CB -0.268 40.478 40.800 -0.089 0.000 0.961 161 D HN 0.219 nan 8.370 nan 0.000 0.460 162 L N 0.409 121.573 121.223 -0.098 0.000 2.093 162 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 162 L C 2.053 178.855 176.870 -0.113 0.000 1.085 162 L CA 1.266 56.043 54.840 -0.105 0.000 0.755 162 L CB -0.506 41.520 42.059 -0.055 0.000 0.904 162 L HN 0.033 nan 8.230 nan 0.000 0.435 163 L N -0.892 120.296 121.223 -0.058 0.000 2.046 163 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 163 L C 2.749 179.564 176.870 -0.091 0.000 1.077 163 L CA 1.380 56.226 54.840 0.010 0.000 0.747 163 L CB -0.501 41.651 42.059 0.155 0.000 0.896 163 L HN 0.223 nan 8.230 nan 0.000 0.432 164 R N -0.561 119.753 120.500 -0.310 0.000 2.096 164 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 164 R C 2.369 178.418 176.300 -0.418 0.000 1.127 164 R CA 1.249 57.032 56.100 -0.529 0.000 0.968 164 R CB -0.219 29.714 30.300 -0.612 0.000 0.861 164 R HN 0.480 nan 8.270 nan 0.000 0.440 165 Q N -0.011 119.527 119.800 -0.438 0.000 2.016 165 Q HA -0.123 4.217 4.340 -0.001 0.000 0.200 165 Q C 2.256 177.866 176.000 -0.649 0.000 0.978 165 Q CA 1.534 56.908 55.803 -0.716 0.000 0.833 165 Q CB -0.106 28.268 28.738 -0.607 0.000 0.895 165 Q HN 0.153 nan 8.270 nan 0.000 0.427 166 V N 1.212 120.919 119.914 -0.345 0.000 2.324 166 V HA -0.328 3.792 4.120 -0.001 0.000 0.250 166 V C 2.268 178.331 176.094 -0.052 0.000 1.060 166 V CA 1.968 64.169 62.300 -0.165 0.000 1.042 166 V CB -0.964 30.846 31.823 -0.022 0.000 0.650 166 V HN 0.422 nan 8.190 nan 0.000 0.450 167 A N -1.020 121.765 122.820 -0.058 0.000 1.898 167 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 167 A C 2.549 180.135 177.584 0.004 0.000 1.181 167 A CA 2.166 54.221 52.037 0.029 0.000 0.620 167 A CB -0.677 18.388 19.000 0.108 0.000 0.819 167 A HN 0.503 nan 8.150 nan 0.000 0.442 168 S N -1.871 113.753 115.700 -0.126 0.000 2.387 168 S HA -0.081 4.388 4.470 -0.001 0.000 0.226 168 S C 1.835 176.497 174.600 0.104 0.000 1.026 168 S CA 1.293 59.441 58.200 -0.088 0.000 0.972 168 S CB -0.400 62.646 63.200 -0.257 0.000 0.814 168 S HN 0.577 nan 8.310 nan 0.000 0.477 169 Y N 1.486 121.762 120.300 -0.039 0.000 2.476 169 Y HA 0.394 4.944 4.550 -0.000 0.000 0.283 169 Y C 1.734 177.783 175.900 0.249 0.000 1.109 169 Y CA -0.602 57.506 58.100 0.014 0.000 1.246 169 Y CB -1.245 37.062 38.460 -0.256 0.000 1.068 169 Y HN 0.265 nan 8.280 nan 0.000 0.552 170 G N 0.908 109.960 108.800 0.419 0.000 2.537 170 G HA2 0.537 4.496 3.960 -0.001 0.000 0.273 170 G HA3 0.537 4.496 3.960 -0.001 0.000 0.273 170 G C -0.074 174.928 174.900 0.169 0.000 1.189 170 G CA -0.427 44.903 45.100 0.383 0.000 0.881 170 G HN -0.071 nan 8.290 nan 0.000 0.535 171 R N -1.200 119.333 120.500 0.055 0.000 2.752 171 R HA 0.590 4.929 4.340 -0.001 0.000 0.271 171 R C 0.751 176.995 176.300 -0.093 0.000 1.026 171 R CA 0.018 56.132 56.100 0.023 0.000 0.901 171 R CB 0.995 31.326 30.300 0.052 0.000 1.243 171 R HN 1.376 nan 8.270 nan 0.000 0.463 172 G N 0.677 109.456 108.800 -0.035 0.000 5.452 172 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.310 172 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.310 172 G C -0.590 174.291 174.900 -0.032 0.000 1.392 172 G CA 1.166 46.152 45.100 -0.190 0.000 0.942 172 G HN 0.813 nan 8.290 nan 0.000 0.776 173 Y N -1.376 118.806 120.300 -0.196 0.000 2.624 173 Y HA 0.726 5.276 4.550 -0.001 0.000 0.334 173 Y C -0.452 175.428 175.900 -0.033 0.000 1.155 173 Y CA -0.632 57.416 58.100 -0.086 0.000 1.046 173 Y CB 0.672 39.144 38.460 0.020 0.000 1.316 173 Y HN 0.340 nan 8.280 nan 0.000 0.457 174 T N 2.602 117.279 114.554 0.206 0.000 2.795 174 T HA 0.213 4.562 4.350 -0.001 0.000 0.282 174 T C -1.527 173.378 174.700 0.342 0.000 0.980 174 T CA -0.273 61.935 62.100 0.181 0.000 1.012 174 T CB 0.326 69.269 68.868 0.125 0.000 0.936 174 T HN 0.572 nan 8.240 nan 0.000 0.457 175 Y N 4.123 124.542 120.300 0.198 0.000 2.556 175 Y HA 0.443 4.993 4.550 -0.001 0.000 0.352 175 Y C -0.484 175.494 175.900 0.129 0.000 1.006 175 Y CA -1.371 56.869 58.100 0.233 0.000 1.277 175 Y CB 0.028 38.598 38.460 0.184 0.000 1.136 175 Y HN 0.445 nan 8.280 nan 0.000 0.523 176 L N 6.341 127.692 121.223 0.213 0.000 2.326 176 L HA 0.391 4.731 4.340 -0.001 0.000 0.278 176 L C -0.973 176.018 176.870 0.201 0.000 1.092 176 L CA -0.076 54.864 54.840 0.166 0.000 0.810 176 L CB 0.745 42.845 42.059 0.069 0.000 1.153 176 L HN 0.672 nan 8.230 nan 0.000 0.439 197 I N 1.350 121.906 120.570 -0.022 0.000 2.286 197 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 197 I C 1.931 178.010 176.117 -0.064 0.000 1.115 197 I CA 1.402 62.681 61.300 -0.035 0.000 1.392 197 I CB -0.215 37.765 38.000 -0.033 0.000 1.065 197 I HN 0.410 nan 8.210 nan 0.000 0.418 198 E N 1.054 121.211 120.200 -0.072 0.000 2.047 198 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 198 E C 2.003 178.503 176.600 -0.166 0.000 0.987 198 E CA 0.970 57.308 56.400 -0.104 0.000 0.799 198 E CB -0.500 29.148 29.700 -0.088 0.000 0.752 198 E HN 0.368 nan 8.360 nan 0.000 0.449 199 K N 0.891 121.188 120.400 -0.171 0.000 2.097 199 K HA -0.018 4.302 4.320 -0.001 0.000 0.206 199 K C 2.422 178.808 176.600 -0.357 0.000 1.049 199 K CA 0.540 56.636 56.287 -0.319 0.000 0.933 199 K CB -0.491 31.918 32.500 -0.151 0.000 0.717 199 K HN 0.187 nan 8.250 nan 0.000 0.442 200 L N 0.801 121.955 121.223 -0.114 0.000 2.017 200 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 200 L C 2.387 179.221 176.870 -0.059 0.000 1.073 200 L CA 1.428 56.261 54.840 -0.012 0.000 0.745 200 L CB -0.285 41.781 42.059 0.012 0.000 0.894 200 L HN 0.145 nan 8.230 nan 0.000 0.432 201 K N -0.319 120.009 120.400 -0.118 0.000 2.147 201 K HA -0.234 4.086 4.320 -0.001 0.000 0.205 201 K C 2.008 178.484 176.600 -0.206 0.000 1.049 201 K CA 1.299 57.495 56.287 -0.151 0.000 0.936 201 K CB -0.095 32.316 32.500 -0.147 0.000 0.722 201 K HN 0.301 nan 8.250 nan 0.000 0.446 202 E N 0.128 120.172 120.200 -0.261 0.000 2.110 202 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 202 E C 0.628 177.161 176.600 -0.111 0.000 0.988 202 E CA 1.069 57.291 56.400 -0.297 0.000 0.804 202 E CB 0.135 29.525 29.700 -0.518 0.000 0.745 202 E HN 0.334 nan 8.360 nan 0.000 0.458 203 Y N -0.405 119.953 120.300 0.097 0.000 2.532 203 Y HA 0.162 4.712 4.550 -0.000 0.000 0.283 203 Y C -0.289 175.760 175.900 0.249 0.000 1.181 203 Y CA 0.148 58.338 58.100 0.151 0.000 1.256 203 Y CB -0.439 38.044 38.460 0.037 0.000 1.112 203 Y HN 0.122 nan 8.280 nan 0.000 0.521 204 H N -1.555 117.561 119.070 0.077 0.000 2.791 204 H HA -0.114 4.441 4.556 -0.001 0.000 0.302 204 H C 0.756 176.113 175.328 0.048 0.000 1.198 204 H CA -0.243 55.832 56.048 0.046 0.000 1.145 204 H CB -1.515 28.276 29.762 0.048 0.000 1.385 204 H HN 0.406 nan 8.280 nan 0.000 0.409 205 A N 0.115 123.013 122.820 0.130 0.000 2.346 205 A HA 0.699 5.019 4.320 -0.001 0.000 0.252 205 A C 1.089 178.700 177.584 0.044 0.000 1.089 205 A CA -0.013 52.081 52.037 0.094 0.000 0.797 205 A CB 0.334 19.387 19.000 0.087 0.000 1.047 205 A HN 0.856 nan 8.150 nan 0.000 0.494 206 A N 1.433 124.279 122.820 0.043 0.000 2.466 206 A HA 0.499 4.819 4.320 -0.001 0.000 0.238 206 A C -2.240 175.303 177.584 -0.069 0.000 1.074 206 A CA -0.921 51.118 52.037 0.004 0.000 0.774 206 A CB -0.888 18.124 19.000 0.020 0.000 1.015 206 A HN 0.620 nan 8.150 nan 0.000 0.498 207 P HA 0.159 nan 4.420 nan 0.000 0.261 207 P C -0.449 176.723 177.300 -0.214 0.000 1.173 207 P CA 0.826 63.688 63.100 -0.396 0.000 0.760 207 P CB 0.407 31.438 31.700 -1.115 0.000 0.783 208 A N 4.597 127.336 122.820 -0.135 0.000 2.328 208 A HA 0.486 4.806 4.320 -0.001 0.000 0.284 208 A C -0.387 177.167 177.584 -0.051 0.000 1.160 208 A CA -0.412 51.606 52.037 -0.032 0.000 0.818 208 A CB -0.104 18.886 19.000 -0.015 0.000 1.087 208 A HN 0.511 nan 8.150 nan 0.000 0.504 209 L N 2.005 123.210 121.223 -0.031 0.000 2.313 209 L HA 0.367 4.707 4.340 -0.001 0.000 0.283 209 L C -0.037 176.737 176.870 -0.159 0.000 1.013 209 L CA -0.879 53.878 54.840 -0.138 0.000 0.816 209 L CB 1.851 43.699 42.059 -0.351 0.000 1.236 209 L HN 0.814 nan 8.230 nan 0.000 0.419 210 Q N 2.099 121.832 119.800 -0.112 0.000 2.293 210 Q HA 0.470 4.810 4.340 -0.001 0.000 0.263 210 Q C -0.115 175.809 176.000 -0.126 0.000 1.002 210 Q CA 0.044 55.800 55.803 -0.078 0.000 0.910 210 Q CB 1.485 30.211 28.738 -0.021 0.000 1.185 210 Q HN 0.701 nan 8.270 nan 0.000 0.401 211 G N 1.750 110.477 108.800 -0.123 0.000 2.887 211 G HA2 0.694 4.653 3.960 -0.001 0.000 0.277 211 G HA3 0.694 4.653 3.960 -0.001 0.000 0.277 211 G C -0.831 174.120 174.900 0.085 0.000 1.346 211 G CA -0.216 44.839 45.100 -0.074 0.000 1.058 211 G HN 1.468 nan 8.290 nan 0.000 0.535 212 F N -1.508 118.523 119.950 0.135 0.000 2.111 212 F HA 0.368 4.894 4.527 -0.001 0.000 0.433 212 F C 1.829 177.678 175.800 0.081 0.000 1.193 212 F CA 0.862 58.926 58.000 0.108 0.000 1.413 212 F CB -1.189 37.876 39.000 0.109 0.000 2.218 212 F HN 2.706 nan 8.300 nan 0.000 0.736 213 G N 1.418 110.266 108.800 0.080 0.000 2.157 213 G HA2 0.077 4.037 3.960 -0.001 0.000 0.248 213 G HA3 0.077 4.037 3.960 -0.001 0.000 0.248 213 G C -0.040 174.916 174.900 0.092 0.000 0.979 213 G CA 0.130 45.276 45.100 0.075 0.000 0.650 213 G HN 2.366 nan 8.290 nan 0.000 0.529 214 I N 2.650 123.290 120.570 0.116 0.000 2.278 214 I HA 0.367 4.536 4.170 -0.001 0.000 0.296 214 I C 1.239 177.491 176.117 0.225 0.000 1.121 214 I CA 0.826 62.216 61.300 0.150 0.000 1.267 214 I CB 0.142 38.241 38.000 0.166 0.000 1.447 214 I HN 0.391 nan 8.210 nan 0.000 0.509 215 S N 2.324 118.149 115.700 0.208 0.000 2.893 215 S HA 0.251 4.721 4.470 -0.001 0.000 0.258 215 S C 0.269 175.055 174.600 0.310 0.000 1.034 215 S CA -0.398 57.984 58.200 0.302 0.000 1.167 215 S CB 0.210 63.515 63.200 0.175 0.000 1.137 215 S HN 0.544 nan 8.310 nan 0.000 0.650 216 S N -0.011 115.784 115.700 0.157 0.000 2.556 216 S HA 0.649 5.119 4.470 -0.001 0.000 0.271 216 S C -2.921 171.650 174.600 -0.049 0.000 1.135 216 S CA -1.153 57.087 58.200 0.067 0.000 0.858 216 S CB 1.524 64.760 63.200 0.061 0.000 1.114 216 S HN -0.127 nan 8.310 nan 0.000 0.468 217 P HA -0.203 nan 4.420 nan 0.000 0.216 217 P C 1.460 178.704 177.300 -0.094 0.000 1.150 217 P CA 1.785 64.785 63.100 -0.167 0.000 0.843 217 P CB -0.037 31.565 31.700 -0.164 0.000 0.787 218 E N 0.097 120.266 120.200 -0.052 0.000 2.204 218 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 218 E C 1.762 178.351 176.600 -0.019 0.000 0.990 218 E CA 1.022 57.403 56.400 -0.031 0.000 0.821 218 E CB -0.898 28.792 29.700 -0.016 0.000 0.750 218 E HN 0.372 nan 8.360 nan 0.000 0.477 219 Q N 0.787 120.582 119.800 -0.008 0.000 2.230 219 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 219 Q C 2.371 178.374 176.000 0.006 0.000 0.963 219 Q CA 1.281 57.090 55.803 0.010 0.000 0.866 219 Q CB 0.167 28.926 28.738 0.035 0.000 0.931 219 Q HN 0.191 nan 8.270 nan 0.000 0.452 220 V N 0.889 120.793 119.914 -0.017 0.000 2.270 220 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 220 V C 2.421 178.505 176.094 -0.016 0.000 1.043 220 V CA 1.999 64.290 62.300 -0.014 0.000 1.014 220 V CB -0.887 30.887 31.823 -0.082 0.000 0.645 220 V HN 0.453 nan 8.190 nan 0.000 0.447 221 S N 1.578 117.258 115.700 -0.033 0.000 2.370 221 S HA -0.192 4.277 4.470 -0.001 0.000 0.226 221 S C 2.120 176.712 174.600 -0.013 0.000 1.033 221 S CA 1.443 59.628 58.200 -0.026 0.000 1.011 221 S CB -0.740 62.441 63.200 -0.033 0.000 0.852 221 S HN 0.595 nan 8.310 nan 0.000 0.457 222 A N 2.138 124.952 122.820 -0.010 0.000 1.933 222 A HA 0.275 4.595 4.320 -0.001 0.000 0.218 222 A C 2.520 180.103 177.584 -0.001 0.000 1.175 222 A CA 1.774 53.809 52.037 -0.004 0.000 0.628 222 A CB -1.416 17.584 19.000 0.000 0.000 0.814 222 A HN 0.842 nan 8.150 nan 0.000 0.444 223 A N -0.548 122.274 122.820 0.002 0.000 1.873 223 A HA 0.016 4.336 4.320 -0.001 0.000 0.215 223 A C 2.209 179.792 177.584 -0.001 0.000 1.186 223 A CA 1.748 53.786 52.037 0.003 0.000 0.616 223 A CB -0.939 18.067 19.000 0.010 0.000 0.823 223 A HN 0.403 nan 8.150 nan 0.000 0.442 224 V N -0.019 119.896 119.914 0.002 0.000 2.407 224 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 224 V C 2.619 178.709 176.094 -0.006 0.000 1.055 224 V CA 2.239 64.540 62.300 0.001 0.000 1.049 224 V CB -0.831 30.995 31.823 0.006 0.000 0.662 224 V HN 0.647 nan 8.190 nan 0.000 0.455 225 R N 0.334 120.830 120.500 -0.007 0.000 2.115 225 R HA -0.086 4.254 4.340 -0.001 0.000 0.230 225 R C 2.162 178.455 176.300 -0.011 0.000 1.111 225 R CA 1.363 57.457 56.100 -0.009 0.000 0.976 225 R CB -0.357 29.938 30.300 -0.009 0.000 0.870 225 R HN 0.492 nan 8.270 nan 0.000 0.445 226 A N -0.697 122.117 122.820 -0.010 0.000 2.119 226 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 226 A C 1.497 179.070 177.584 -0.019 0.000 1.153 226 A CA 1.207 53.237 52.037 -0.012 0.000 0.692 226 A CB -0.174 18.821 19.000 -0.008 0.000 0.799 226 A HN 0.582 nan 8.150 nan 0.000 0.458 227 G N -2.932 105.856 108.800 -0.021 0.000 2.205 227 G HA2 0.225 4.185 3.960 -0.001 0.000 0.180 227 G HA3 0.225 4.185 3.960 -0.001 0.000 0.180 227 G C 0.324 175.202 174.900 -0.037 0.000 1.004 227 G CA 0.105 45.187 45.100 -0.030 0.000 0.670 227 G HN 1.407 nan 8.290 nan 0.000 0.496 228 A N 0.305 123.107 122.820 -0.029 0.000 2.322 228 A HA 0.845 5.164 4.320 -0.001 0.000 0.269 228 A C 1.578 179.141 177.584 -0.036 0.000 1.094 228 A CA 0.938 52.953 52.037 -0.037 0.000 0.807 228 A CB 0.875 19.860 19.000 -0.026 0.000 1.047 228 A HN 1.636 nan 8.150 nan 0.000 0.487 229 A N 0.756 123.536 122.820 -0.065 0.000 2.167 229 A HA 0.492 4.811 4.320 -0.001 0.000 0.214 229 A C 1.132 178.765 177.584 0.082 0.000 1.151 229 A CA 1.484 53.498 52.037 -0.038 0.000 0.735 229 A CB -0.590 18.254 19.000 -0.260 0.000 0.802 229 A HN 2.278 nan 8.150 nan 0.000 0.467 230 G N -2.877 105.948 108.800 0.041 0.000 2.325 230 G HA2 0.614 4.573 3.960 -0.001 0.000 0.295 230 G HA3 0.614 4.573 3.960 -0.001 0.000 0.295 230 G C -1.314 173.591 174.900 0.007 0.000 1.274 230 G CA 0.044 45.180 45.100 0.060 0.000 0.857 230 G HN 1.226 nan 8.290 nan 0.000 0.499 231 A N -0.860 121.973 122.820 0.021 0.000 2.515 231 A HA 0.846 5.166 4.320 -0.001 0.000 0.298 231 A C -1.189 176.361 177.584 -0.057 0.000 1.059 231 A CA -0.548 51.491 52.037 0.002 0.000 0.698 231 A CB 1.360 20.418 19.000 0.096 0.000 1.289 231 A HN 0.933 nan 8.150 nan 0.000 0.404 232 I N 1.072 121.565 120.570 -0.129 0.000 2.433 232 I HA 0.363 4.533 4.170 -0.001 0.000 0.292 232 I C 0.376 176.487 176.117 -0.009 0.000 1.001 232 I CA -0.418 60.776 61.300 -0.176 0.000 1.119 232 I CB 2.216 40.028 38.000 -0.312 0.000 1.289 232 I HN 0.534 nan 8.210 nan 0.000 0.438 233 S N 4.236 119.953 115.700 0.028 0.000 2.592 233 S HA 0.289 4.759 4.470 -0.001 0.000 0.305 233 S C 1.192 175.907 174.600 0.192 0.000 1.118 233 S CA -0.433 57.891 58.200 0.207 0.000 1.075 233 S CB 0.387 63.844 63.200 0.428 0.000 1.107 233 S HN 0.874 nan 8.310 nan 0.000 0.503 234 G N 2.298 111.190 108.800 0.153 0.000 2.471 234 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.219 234 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.219 234 G C 1.091 176.048 174.900 0.095 0.000 1.125 234 G CA 0.913 46.073 45.100 0.101 0.000 0.775 234 G HN 0.904 nan 8.290 nan 0.000 0.548 235 S N -2.001 113.779 115.700 0.134 0.000 2.546 235 S HA 0.455 4.925 4.470 -0.001 0.000 0.282 235 S C 2.119 176.772 174.600 0.087 0.000 1.074 235 S CA 1.023 59.296 58.200 0.121 0.000 1.254 235 S CB -0.135 63.102 63.200 0.061 0.000 1.103 235 S HN 0.474 nan 8.310 nan 0.000 0.589 236 A N 3.212 126.078 122.820 0.077 0.000 1.917 236 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 236 A C 2.062 179.548 177.584 -0.164 0.000 1.182 236 A CA 1.821 53.819 52.037 -0.065 0.000 0.633 236 A CB -0.884 18.107 19.000 -0.016 0.000 0.819 236 A HN 0.501 nan 8.150 nan 0.000 0.448 237 I N -0.049 120.527 120.570 0.010 0.000 2.226 237 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 237 I C 2.463 178.579 176.117 -0.002 0.000 1.100 237 I CA 1.274 62.585 61.300 0.019 0.000 1.374 237 I CB -1.465 36.614 38.000 0.131 0.000 1.057 237 I HN 0.163 nan 8.210 nan 0.000 0.413 238 V N 1.103 121.051 119.914 0.056 0.000 2.490 238 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 238 V C 2.464 178.564 176.094 0.009 0.000 1.061 238 V CA 1.500 63.833 62.300 0.056 0.000 1.064 238 V CB -0.821 31.082 31.823 0.134 0.000 0.670 238 V HN 0.412 nan 8.190 nan 0.000 0.461 239 K N 0.057 120.444 120.400 -0.022 0.000 2.057 239 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 239 K C 2.071 178.630 176.600 -0.068 0.000 1.050 239 K CA 1.465 57.725 56.287 -0.045 0.000 0.935 239 K CB -0.279 32.179 32.500 -0.069 0.000 0.715 239 K HN 0.383 nan 8.250 nan 0.000 0.439 240 I N 1.100 121.602 120.570 -0.113 0.000 2.226 240 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 240 I C 2.270 178.358 176.117 -0.047 0.000 1.100 240 I CA 1.258 62.498 61.300 -0.101 0.000 1.374 240 I CB -0.299 37.619 38.000 -0.136 0.000 1.057 240 I HN 0.132 nan 8.210 nan 0.000 0.413 241 I N 0.634 121.185 120.570 -0.032 0.000 2.142 241 I HA -0.321 3.849 4.170 -0.001 0.000 0.240 241 I C 2.682 178.792 176.117 -0.012 0.000 1.078 241 I CA 1.604 62.895 61.300 -0.016 0.000 1.343 241 I CB -0.421 37.573 38.000 -0.010 0.000 1.046 241 I HN 0.291 nan 8.210 nan 0.000 0.405 242 E N 1.537 121.732 120.200 -0.009 0.000 2.097 242 E HA -0.285 4.064 4.350 -0.001 0.000 0.196 242 E C 2.049 178.645 176.600 -0.007 0.000 1.000 242 E CA 1.583 57.981 56.400 -0.004 0.000 0.804 242 E CB 0.053 29.753 29.700 0.000 0.000 0.740 242 E HN 0.423 nan 8.360 nan 0.000 0.454 243 K N -0.318 120.073 120.400 -0.015 0.000 2.288 243 K HA -0.053 4.266 4.320 -0.001 0.000 0.201 243 K C 0.649 177.243 176.600 -0.010 0.000 1.048 243 K CA 1.077 57.355 56.287 -0.014 0.000 0.956 243 K CB 0.027 32.513 32.500 -0.023 0.000 0.746 243 K HN 0.108 nan 8.250 nan 0.000 0.461 244 N N 0.350 119.044 118.700 -0.010 0.000 2.328 244 N HA 0.163 4.903 4.740 -0.001 0.000 0.247 244 N C 0.653 176.161 175.510 -0.003 0.000 1.165 244 N CA -0.111 52.936 53.050 -0.005 0.000 0.873 244 N CB 0.410 38.894 38.487 -0.005 0.000 1.125 244 N HN -0.035 nan 8.380 nan 0.000 0.513 245 L N 0.043 121.264 121.223 -0.002 0.000 2.079 245 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 245 L C 2.357 179.227 176.870 0.001 0.000 1.081 245 L CA 1.277 56.116 54.840 -0.001 0.000 0.752 245 L CB -0.326 41.733 42.059 0.001 0.000 0.896 245 L HN 0.335 nan 8.230 nan 0.000 0.433 246 A N -0.587 122.233 122.820 0.001 0.000 1.969 246 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 246 A C 1.328 178.913 177.584 0.002 0.000 1.169 246 A CA 1.345 53.383 52.037 0.002 0.000 0.635 246 A CB -0.298 18.703 19.000 0.002 0.000 0.810 246 A HN 0.454 nan 8.150 nan 0.000 0.445 247 S N -1.414 114.287 115.700 0.002 0.000 2.622 247 S HA 0.527 4.996 4.470 -0.001 0.000 0.283 247 S C -2.285 172.317 174.600 0.003 0.000 1.197 247 S CA -1.294 56.908 58.200 0.002 0.000 1.146 247 S CB 1.730 64.932 63.200 0.003 0.000 1.007 247 S HN 0.008 nan 8.310 nan 0.000 0.478 248 P HA -0.130 nan 4.420 nan 0.000 0.215 248 P C 1.190 178.493 177.300 0.005 0.000 1.153 248 P CA 1.293 64.394 63.100 0.002 0.000 0.853 248 P CB 0.129 31.830 31.700 0.002 0.000 0.788 249 K N -0.509 119.894 120.400 0.005 0.000 2.097 249 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 249 K C 2.321 178.927 176.600 0.009 0.000 1.050 249 K CA 1.172 57.464 56.287 0.007 0.000 0.938 249 K CB -0.354 32.150 32.500 0.007 0.000 0.718 249 K HN 0.206 nan 8.250 nan 0.000 0.442 250 Q N 0.812 120.616 119.800 0.008 0.000 2.172 250 Q HA -0.067 4.272 4.340 -0.001 0.000 0.200 250 Q C 2.155 178.161 176.000 0.011 0.000 0.964 250 Q CA 0.806 56.614 55.803 0.009 0.000 0.855 250 Q CB 0.100 28.842 28.738 0.007 0.000 0.918 250 Q HN 0.299 nan 8.270 nan 0.000 0.444 251 M N 0.121 119.726 119.600 0.008 0.000 2.065 251 M HA -0.221 4.258 4.480 -0.001 0.000 0.259 251 M C 1.814 178.123 176.300 0.015 0.000 1.069 251 M CA 1.521 56.825 55.300 0.007 0.000 1.110 251 M CB -0.055 32.547 32.600 0.002 0.000 1.328 251 M HN 0.304 nan 8.290 nan 0.000 0.405 252 L N -0.043 121.190 121.223 0.016 0.000 2.046 252 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 252 L C 2.758 179.647 176.870 0.031 0.000 1.077 252 L CA 1.192 56.045 54.840 0.022 0.000 0.747 252 L CB -1.016 41.053 42.059 0.017 0.000 0.896 252 L HN 0.418 nan 8.230 nan 0.000 0.432 253 A N -0.353 122.482 122.820 0.026 0.000 1.877 253 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 253 A C 2.275 179.884 177.584 0.041 0.000 1.186 253 A CA 1.838 53.893 52.037 0.029 0.000 0.620 253 A CB -0.481 18.532 19.000 0.022 0.000 0.822 253 A HN 0.439 nan 8.150 nan 0.000 0.443 254 E N -0.430 119.794 120.200 0.041 0.000 2.152 254 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 254 E C 1.945 178.602 176.600 0.096 0.000 0.983 254 E CA 0.665 57.098 56.400 0.055 0.000 0.818 254 E CB -0.147 29.571 29.700 0.030 0.000 0.758 254 E HN 0.638 nan 8.360 nan 0.000 0.467 255 L N 0.409 121.682 121.223 0.083 0.000 2.046 255 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 255 L C 2.840 179.803 176.870 0.155 0.000 1.077 255 L CA 1.289 56.206 54.840 0.128 0.000 0.747 255 L CB -0.404 41.704 42.059 0.083 0.000 0.896 255 L HN 0.104 nan 8.230 nan 0.000 0.432 256 R N -0.225 120.333 120.500 0.097 0.000 2.083 256 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 256 R C 2.413 178.755 176.300 0.069 0.000 1.137 256 R CA 1.966 58.111 56.100 0.074 0.000 0.951 256 R CB -0.165 30.162 30.300 0.046 0.000 0.851 256 R HN 0.217 nan 8.270 nan 0.000 0.434 257 S N 0.255 116.001 115.700 0.077 0.000 2.368 257 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 257 S C 1.441 176.083 174.600 0.069 0.000 1.030 257 S CA 1.388 59.623 58.200 0.060 0.000 0.999 257 S CB -0.418 62.822 63.200 0.067 0.000 0.844 257 S HN 0.385 nan 8.310 nan 0.000 0.459 258 F N 2.363 122.308 119.950 -0.009 0.000 2.084 258 F HA -0.100 4.426 4.527 -0.000 0.000 0.296 258 F C 2.181 177.949 175.800 -0.053 0.000 1.111 258 F CA 1.072 59.061 58.000 -0.020 0.000 1.224 258 F CB -0.631 38.380 39.000 0.019 0.000 0.991 258 F HN -0.045 nan 8.300 nan 0.000 0.471 259 V N -0.758 119.166 119.914 0.017 0.000 2.343 259 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 259 V C 2.646 178.617 176.094 -0.204 0.000 1.051 259 V CA 1.964 64.234 62.300 -0.050 0.000 1.036 259 V CB -1.014 30.938 31.823 0.215 0.000 0.654 259 V HN 0.490 nan 8.190 nan 0.000 0.451 260 S N -0.236 115.396 115.700 -0.114 0.000 2.368 260 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 260 S C 2.137 176.616 174.600 -0.201 0.000 1.030 260 S CA 1.668 59.799 58.200 -0.115 0.000 0.999 260 S CB -0.307 62.859 63.200 -0.057 0.000 0.844 260 S HN 0.623 nan 8.310 nan 0.000 0.459 261 A N 1.690 124.358 122.820 -0.255 0.000 1.898 261 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 261 A C 2.253 179.577 177.584 -0.434 0.000 1.181 261 A CA 1.570 53.435 52.037 -0.286 0.000 0.620 261 A CB -0.537 18.311 19.000 -0.253 0.000 0.819 261 A HN 0.542 nan 8.150 nan 0.000 0.442 262 M N -0.622 118.539 119.600 -0.732 0.000 2.175 262 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 262 M C 2.060 177.879 176.300 -0.802 0.000 1.063 262 M CA 1.838 56.532 55.300 -1.009 0.000 1.119 262 M CB -1.000 30.440 32.600 -1.934 0.000 1.377 262 M HN 0.419 nan 8.290 nan 0.000 0.415 263 K N 1.075 121.116 120.400 -0.598 0.000 2.057 263 K HA 0.040 4.360 4.320 -0.001 0.000 0.206 263 K C 1.882 178.383 176.600 -0.165 0.000 1.050 263 K CA 1.705 57.841 56.287 -0.251 0.000 0.935 263 K CB -0.585 31.866 32.500 -0.082 0.000 0.715 263 K HN 0.185 nan 8.250 nan 0.000 0.439 264 A N 0.552 123.269 122.820 -0.173 0.000 1.978 264 A HA -0.047 4.272 4.320 -0.001 0.000 0.220 264 A C 2.284 179.800 177.584 -0.112 0.000 1.170 264 A CA 1.906 53.873 52.037 -0.117 0.000 0.636 264 A CB -0.928 18.006 19.000 -0.109 0.000 0.810 264 A HN 0.420 nan 8.150 nan 0.000 0.448 265 A N 0.114 122.840 122.820 -0.157 0.000 2.172 265 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 265 A C 2.272 179.804 177.584 -0.087 0.000 1.154 265 A CA 1.765 53.726 52.037 -0.127 0.000 0.701 265 A CB -0.646 18.256 19.000 -0.165 0.000 0.789 265 A HN 0.948 nan 8.150 nan 0.000 0.465 266 S N -0.689 114.963 115.700 -0.079 0.000 2.528 266 S HA 0.139 4.609 4.470 -0.001 0.000 0.219 266 S C 1.075 175.666 174.600 -0.015 0.000 0.985 266 S CA -0.446 57.737 58.200 -0.028 0.000 0.914 266 S CB -0.036 63.169 63.200 0.009 0.000 0.776 266 S HN 0.566 nan 8.310 nan 0.000 0.526 267 R N 0.000 120.483 120.500 -0.028 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 267 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535