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 3kdj_1_B DATA FIRST_RESID 128 DATA SEQUENCE LYGFTSICGR RPEMEDAVST IPRFLXXXXX XXXXXXFDPQ SAAHFFGVYD DATA SEQUENCE GHGGSQVANY CRERMHLALA EEIAKEKPML SDGDTWLEKW KKALFNSFLR DATA SEQUENCE VDSEIESVAP ETVGSTSVVA VVFPSHIFVA NCGDSRAVLc RGKTALPLSV DATA SEQUENCE DHKPDREDEA ARIEAAGGKV IQWNGARVFG VLAMSRSIGD RYLKPSIIPD DATA SEQUENCE PEVTAVKRVK EDDCLILASD GVWDVMTDEE AcEMARKRIL LWHKKXXXXX DATA SEQUENCE XXXXXXXXXX XXGKDPAAMS AAEYLSKLAI QRGSKDNISV VVVDLKPR 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 128 L HA 0.000 nan 4.340 nan 0.000 0.249 128 L C 0.000 176.956 176.870 0.143 0.000 1.165 128 L CA 0.000 54.896 54.840 0.093 0.000 0.813 128 L CB 0.000 42.101 42.059 0.070 0.000 0.961 129 Y N -0.359 119.959 120.300 0.030 0.000 2.581 129 Y HA 0.988 5.646 4.550 0.179 0.000 0.345 129 Y C -0.114 175.822 175.900 0.060 0.000 1.036 129 Y CA -0.926 57.198 58.100 0.039 0.000 1.042 129 Y CB 2.245 40.808 38.460 0.172 0.000 1.289 129 Y HN 0.171 nan 8.280 nan 0.000 0.471 130 G N 1.045 109.932 108.800 0.146 0.000 2.672 130 G HA2 0.703 4.770 3.960 0.178 0.000 0.292 130 G HA3 0.703 4.770 3.960 0.178 0.000 0.292 130 G C -2.088 173.010 174.900 0.330 0.000 1.375 130 G CA -0.907 44.242 45.100 0.082 0.000 0.890 130 G HN 1.225 nan 8.290 nan 0.000 0.476 131 F N -1.549 118.433 119.950 0.053 0.000 2.719 131 F HA 0.829 5.463 4.527 0.179 0.000 0.309 131 F C -0.997 174.817 175.800 0.023 0.000 1.138 131 F CA -1.035 57.002 58.000 0.061 0.000 0.943 131 F CB 1.638 40.716 39.000 0.130 0.000 1.304 131 F HN 0.571 nan 8.300 nan 0.000 0.445 132 T N 1.258 115.845 114.554 0.055 0.000 2.912 132 T HA 0.619 5.076 4.350 0.178 0.000 0.299 132 T C -1.518 173.263 174.700 0.134 0.000 1.052 132 T CA -0.905 61.165 62.100 -0.050 0.000 0.996 132 T CB 1.641 70.464 68.868 -0.075 0.000 1.070 132 T HN 0.797 nan 8.240 nan 0.000 0.465 133 S N 2.730 118.502 115.700 0.119 0.000 2.673 133 S HA 0.639 5.216 4.470 0.178 0.000 0.256 133 S C -0.710 173.933 174.600 0.071 0.000 1.141 133 S CA -0.789 57.492 58.200 0.134 0.000 1.109 133 S CB -0.276 63.059 63.200 0.225 0.000 1.101 133 S HN 0.683 nan 8.310 nan 0.000 0.471 134 I N 1.224 121.816 120.570 0.036 0.000 2.740 134 I HA 0.578 4.855 4.170 0.178 0.000 0.303 134 I C 1.250 177.380 176.117 0.021 0.000 1.044 134 I CA -1.127 60.184 61.300 0.017 0.000 1.064 134 I CB 1.432 39.426 38.000 -0.009 0.000 1.249 134 I HN 0.507 nan 8.210 nan 0.000 0.433 135 C N 3.535 122.847 119.300 0.019 0.000 2.446 135 C HA 0.276 4.843 4.460 0.178 0.000 0.279 135 C C 1.701 176.700 174.990 0.016 0.000 1.366 135 C CA 1.199 60.230 59.018 0.022 0.000 1.763 135 C CB -1.907 25.846 27.740 0.021 0.000 1.929 135 C HN 1.258 nan 8.230 nan 0.000 0.509 136 G N 0.246 109.049 108.800 0.005 0.000 2.547 136 G HA2 -0.323 3.744 3.960 0.178 0.000 0.271 136 G HA3 -0.323 3.744 3.960 0.178 0.000 0.271 136 G C 0.701 175.603 174.900 0.003 0.000 1.209 136 G CA 0.468 45.567 45.100 -0.001 0.000 0.959 136 G HN 0.532 nan 8.290 nan 0.000 0.563 137 R N 0.471 120.974 120.500 0.005 0.000 2.299 137 R HA 0.099 4.546 4.340 0.178 0.000 0.197 137 R C 1.082 177.391 176.300 0.014 0.000 0.971 137 R CA 0.002 56.107 56.100 0.008 0.000 1.030 137 R CB -0.034 30.270 30.300 0.007 0.000 0.932 137 R HN 0.244 nan 8.270 nan 0.000 0.477 138 R N 0.795 121.306 120.500 0.019 0.000 2.641 138 R HA 0.056 4.504 4.340 0.178 0.000 0.269 138 R C -1.550 174.764 176.300 0.023 0.000 1.074 138 R CA -1.925 54.191 56.100 0.025 0.000 1.133 138 R CB -0.195 30.125 30.300 0.034 0.000 1.029 138 R HN -0.073 nan 8.270 nan 0.000 0.488 139 P HA -0.056 nan 4.420 nan 0.000 0.217 139 P C -0.341 176.973 177.300 0.023 0.000 1.151 139 P CA 1.416 64.529 63.100 0.021 0.000 0.828 139 P CB 0.412 32.125 31.700 0.022 0.000 0.788 140 E N -0.937 119.280 120.200 0.028 0.000 2.299 140 E HA 0.429 4.886 4.350 0.178 0.000 0.265 140 E C -0.654 175.967 176.600 0.035 0.000 0.911 140 E CA -1.103 55.315 56.400 0.029 0.000 0.789 140 E CB 1.236 30.954 29.700 0.030 0.000 1.246 140 E HN -0.138 nan 8.360 nan 0.000 0.427 141 M N 1.568 121.189 119.600 0.035 0.000 2.080 141 M HA 0.169 4.756 4.480 0.178 0.000 0.350 141 M C -0.151 176.178 176.300 0.048 0.000 1.173 141 M CA 0.476 55.801 55.300 0.043 0.000 1.052 141 M CB 0.355 32.980 32.600 0.043 0.000 1.577 141 M HN 0.474 nan 8.290 nan 0.000 0.455 142 E N 1.574 121.809 120.200 0.057 0.000 2.676 142 E HA 0.157 4.614 4.350 0.178 0.000 0.222 142 E C -0.809 175.837 176.600 0.076 0.000 0.968 142 E CA -0.173 56.262 56.400 0.059 0.000 1.090 142 E CB 0.677 30.412 29.700 0.059 0.000 1.066 142 E HN 0.650 nan 8.360 nan 0.000 0.496 143 D N 1.044 121.495 120.400 0.084 0.000 2.264 143 D HA 0.501 5.248 4.640 0.178 0.000 0.249 143 D C -0.516 175.855 176.300 0.119 0.000 1.070 143 D CA 0.003 54.065 54.000 0.104 0.000 0.912 143 D CB 1.563 42.418 40.800 0.091 0.000 1.193 143 D HN 0.106 nan 8.370 nan 0.000 0.427 144 A N 1.075 123.994 122.820 0.164 0.000 2.515 144 A HA 0.748 5.175 4.320 0.178 0.000 0.296 144 A C -1.359 176.353 177.584 0.213 0.000 1.094 144 A CA -0.579 51.573 52.037 0.192 0.000 0.718 144 A CB 1.613 20.733 19.000 0.199 0.000 1.307 144 A HN 0.320 nan 8.150 nan 0.000 0.408 145 V N 0.753 120.751 119.914 0.140 0.000 2.808 145 V HA 0.627 4.854 4.120 0.178 0.000 0.308 145 V C -0.371 175.703 176.094 -0.033 0.000 1.099 145 V CA -0.467 61.827 62.300 -0.009 0.000 0.920 145 V CB 2.337 34.097 31.823 -0.105 0.000 1.014 145 V HN 0.924 nan 8.190 nan 0.000 0.425 146 S N 2.276 117.969 115.700 -0.013 0.000 2.502 146 S HA 0.745 5.322 4.470 0.178 0.000 0.304 146 S C -0.209 174.292 174.600 -0.166 0.000 1.097 146 S CA -0.625 57.549 58.200 -0.043 0.000 1.045 146 S CB 1.767 65.066 63.200 0.165 0.000 1.019 146 S HN 0.973 nan 8.310 nan 0.000 0.481 147 T N 0.409 114.773 114.554 -0.317 0.000 2.963 147 T HA 0.645 5.102 4.350 0.178 0.000 0.328 147 T C -0.680 173.703 174.700 -0.529 0.000 1.048 147 T CA -0.495 61.310 62.100 -0.492 0.000 1.033 147 T CB -0.417 68.139 68.868 -0.520 0.000 1.010 147 T HN 0.447 nan 8.240 nan 0.000 0.469 148 I N 4.555 124.785 120.570 -0.566 0.000 2.495 148 I HA 0.348 4.625 4.170 0.178 0.000 0.277 148 I C -2.606 173.340 176.117 -0.285 0.000 1.045 148 I CA -2.574 58.506 61.300 -0.367 0.000 1.135 148 I CB 2.006 39.778 38.000 -0.381 0.000 1.241 148 I HN 0.327 nan 8.210 nan 0.000 0.469 149 P HA 0.143 nan 4.420 nan 0.000 0.268 149 P C -0.271 177.125 177.300 0.159 0.000 1.205 149 P CA -0.197 62.843 63.100 -0.100 0.000 0.771 149 P CB 0.397 32.006 31.700 -0.152 0.000 0.858 150 R N 1.405 122.163 120.500 0.430 0.000 3.333 150 R HA -0.221 4.226 4.340 0.178 0.000 0.256 150 R C 0.860 177.200 176.300 0.067 0.000 1.010 150 R CA 0.316 56.523 56.100 0.178 0.000 0.680 150 R CB -2.395 27.986 30.300 0.135 0.000 1.102 150 R HN 0.592 nan 8.270 nan 0.000 0.440 151 F N -1.245 118.711 119.950 0.010 0.000 2.333 151 F HA -0.009 4.626 4.527 0.180 0.000 0.300 151 F C 0.833 176.643 175.800 0.018 0.000 1.083 151 F CA 0.398 58.386 58.000 -0.019 0.000 1.395 151 F CB 0.041 39.015 39.000 -0.043 0.000 1.056 151 F HN 0.041 nan 8.300 nan 0.000 0.529 165 D N 8.207 128.298 120.400 -0.516 0.000 2.479 165 D HA 0.481 5.228 4.640 0.178 0.000 0.246 165 D C -2.313 173.702 176.300 -0.476 0.000 1.336 165 D CA -2.002 51.717 54.000 -0.469 0.000 0.967 165 D CB 2.778 43.490 40.800 -0.147 0.000 1.275 165 D HN 0.190 nan 8.370 nan 0.000 0.577 166 P HA -0.122 nan 4.420 nan 0.000 0.222 166 P C 1.087 178.366 177.300 -0.036 0.000 1.147 166 P CA 0.947 63.873 63.100 -0.291 0.000 0.790 166 P CB 0.115 31.681 31.700 -0.223 0.000 0.780 167 Q N -0.993 118.842 119.800 0.058 0.000 2.472 167 Q HA 0.029 4.476 4.340 0.178 0.000 0.208 167 Q C 1.355 177.492 176.000 0.227 0.000 0.958 167 Q CA 0.851 56.873 55.803 0.365 0.000 0.932 167 Q CB -0.708 28.395 28.738 0.608 0.000 1.007 167 Q HN 0.064 nan 8.270 nan 0.000 0.508 168 S N 0.980 116.713 115.700 0.054 0.000 2.474 168 S HA 0.029 4.606 4.470 0.178 0.000 0.235 168 S C 1.753 176.313 174.600 -0.066 0.000 0.997 168 S CA 0.729 58.919 58.200 -0.016 0.000 0.949 168 S CB 0.019 63.201 63.200 -0.030 0.000 0.766 168 S HN 0.598 nan 8.310 nan 0.000 0.517 169 A N 1.080 123.855 122.820 -0.075 0.000 2.259 169 A HA 0.585 5.012 4.320 0.178 0.000 0.208 169 A C 1.020 178.308 177.584 -0.492 0.000 1.201 169 A CA 0.111 52.053 52.037 -0.158 0.000 0.824 169 A CB -0.499 18.454 19.000 -0.077 0.000 0.838 169 A HN 0.432 nan 8.150 nan 0.000 0.485 170 A N 1.300 123.842 122.820 -0.463 0.000 2.524 170 A HA 0.410 4.837 4.320 0.178 0.000 0.250 170 A C -0.239 177.163 177.584 -0.305 0.000 1.078 170 A CA 0.041 51.655 52.037 -0.705 0.000 0.761 170 A CB -0.203 18.269 19.000 -0.881 0.000 1.012 170 A HN 0.517 nan 8.150 nan 0.000 0.500 171 H N 1.638 120.666 119.070 -0.070 0.000 2.459 171 H HA 0.366 5.029 4.556 0.178 0.000 0.332 171 H C -1.048 174.143 175.328 -0.229 0.000 1.094 171 H CA -0.712 55.285 56.048 -0.086 0.000 1.224 171 H CB 1.154 30.873 29.762 -0.071 0.000 1.449 171 H HN 0.620 nan 8.280 nan 0.000 0.484 172 F N 3.586 123.262 119.950 -0.457 0.000 2.408 172 F HA 0.434 5.067 4.527 0.177 0.000 0.344 172 F C -1.303 173.927 175.800 -0.949 0.000 1.112 172 F CA -0.593 57.016 58.000 -0.652 0.000 1.096 172 F CB 0.460 38.921 39.000 -0.898 0.000 1.129 172 F HN 0.287 nan 8.300 nan 0.000 0.486 173 F N 3.473 123.047 119.950 -0.627 0.000 2.556 173 F HA 0.712 5.346 4.527 0.177 0.000 0.314 173 F C 0.201 175.610 175.800 -0.651 0.000 1.106 173 F CA -1.027 56.700 58.000 -0.456 0.000 0.911 173 F CB 2.242 41.061 39.000 -0.302 0.000 1.190 173 F HN 0.619 nan 8.300 nan 0.000 0.448 174 G N 1.237 109.894 108.800 -0.239 0.000 2.731 174 G HA2 0.598 4.665 3.960 0.178 0.000 0.298 174 G HA3 0.598 4.665 3.960 0.178 0.000 0.298 174 G C -2.284 172.239 174.900 -0.630 0.000 1.424 174 G CA -0.751 44.090 45.100 -0.431 0.000 1.029 174 G HN 0.493 nan 8.290 nan 0.000 0.518 175 V N 2.103 121.607 119.914 -0.683 0.000 2.448 175 V HA 0.495 4.722 4.120 0.178 0.000 0.295 175 V C -1.268 174.454 176.094 -0.619 0.000 1.025 175 V CA -0.756 61.232 62.300 -0.521 0.000 0.859 175 V CB 1.158 32.885 31.823 -0.159 0.000 0.988 175 V HN 0.646 nan 8.190 nan 0.000 0.431 176 Y N 2.165 122.499 120.300 0.057 0.000 2.376 176 Y HA 0.472 5.128 4.550 0.176 0.000 0.326 176 Y C -0.020 175.916 175.900 0.060 0.000 0.970 176 Y CA -1.387 56.741 58.100 0.048 0.000 1.248 176 Y CB 1.201 39.672 38.460 0.018 0.000 1.117 176 Y HN 0.589 nan 8.280 nan 0.000 0.476 177 D N 2.910 123.425 120.400 0.192 0.000 2.428 177 D HA 0.297 5.044 4.640 0.178 0.000 0.221 177 D C 0.326 176.723 176.300 0.162 0.000 1.123 177 D CA -0.100 53.998 54.000 0.164 0.000 0.869 177 D CB 0.755 41.655 40.800 0.167 0.000 1.032 177 D HN 0.757 nan 8.370 nan 0.000 0.506 178 G N 3.112 111.977 108.800 0.109 0.000 2.444 178 G HA2 0.430 4.497 3.960 0.178 0.000 0.268 178 G HA3 0.430 4.497 3.960 0.178 0.000 0.268 178 G C -0.286 174.651 174.900 0.062 0.000 1.203 178 G CA -0.495 44.612 45.100 0.011 0.000 0.835 178 G HN 0.708 nan 8.290 nan 0.000 0.543 179 H N -0.989 118.130 119.070 0.082 0.000 2.895 179 H HA 0.533 5.192 4.556 0.173 0.000 0.373 179 H C 0.719 176.089 175.328 0.069 0.000 1.174 179 H CA -0.628 55.466 56.048 0.077 0.000 1.144 179 H CB 1.433 31.249 29.762 0.089 0.000 1.793 179 H HN 1.346 nan 8.280 nan 0.000 0.551 180 G N 0.169 109.078 108.800 0.180 0.000 2.184 180 G HA2 0.048 4.115 3.960 0.178 0.000 0.264 180 G HA3 0.048 4.115 3.960 0.178 0.000 0.264 180 G C 0.556 175.478 174.900 0.037 0.000 0.975 180 G CA 0.439 45.603 45.100 0.107 0.000 0.642 180 G HN 1.810 nan 8.290 nan 0.000 0.536 181 G N -2.323 106.493 108.800 0.026 0.000 2.359 181 G HA2 0.532 4.599 3.960 0.178 0.000 0.314 181 G HA3 0.532 4.599 3.960 0.178 0.000 0.314 181 G C 0.456 175.354 174.900 -0.003 0.000 1.364 181 G CA 0.781 45.885 45.100 0.006 0.000 0.978 181 G HN 1.708 nan 8.290 nan 0.000 0.615 182 S N -1.240 114.460 115.700 0.002 0.000 2.540 182 S HA 0.108 4.685 4.470 0.178 0.000 0.218 182 S C 1.717 176.316 174.600 -0.000 0.000 0.977 182 S CA 0.956 59.161 58.200 0.008 0.000 0.918 182 S CB 0.512 63.726 63.200 0.023 0.000 0.806 182 S HN 0.574 nan 8.310 nan 0.000 0.496 183 Q N 1.657 121.448 119.800 -0.014 0.000 2.061 183 Q HA -0.021 4.426 4.340 0.178 0.000 0.204 183 Q C 2.149 178.143 176.000 -0.010 0.000 0.984 183 Q CA 1.955 57.749 55.803 -0.015 0.000 0.846 183 Q CB -0.678 28.036 28.738 -0.040 0.000 0.902 183 Q HN 0.487 nan 8.270 nan 0.000 0.421 184 V N 0.561 120.450 119.914 -0.041 0.000 2.307 184 V HA -0.236 3.991 4.120 0.178 0.000 0.245 184 V C 2.169 178.245 176.094 -0.030 0.000 1.045 184 V CA 1.661 63.934 62.300 -0.044 0.000 1.024 184 V CB -1.136 30.633 31.823 -0.090 0.000 0.651 184 V HN 0.441 nan 8.190 nan 0.000 0.449 185 A N 0.717 123.521 122.820 -0.026 0.000 1.883 185 A HA -0.243 4.184 4.320 0.178 0.000 0.217 185 A C 2.043 179.608 177.584 -0.033 0.000 1.186 185 A CA 2.193 54.231 52.037 0.003 0.000 0.624 185 A CB -0.741 18.306 19.000 0.079 0.000 0.822 185 A HN 0.588 nan 8.150 nan 0.000 0.444 186 N N -1.485 117.218 118.700 0.004 0.000 2.166 186 N HA -0.165 4.682 4.740 0.178 0.000 0.186 186 N C 1.499 176.987 175.510 -0.038 0.000 1.019 186 N CA 1.617 54.667 53.050 0.000 0.000 0.856 186 N CB -0.644 37.858 38.487 0.025 0.000 0.993 186 N HN 0.683 nan 8.380 nan 0.000 0.426 187 Y N 1.066 121.279 120.300 -0.144 0.000 2.242 187 Y HA -0.173 4.485 4.550 0.180 0.000 0.291 187 Y C 2.323 178.061 175.900 -0.271 0.000 1.137 187 Y CA 1.030 59.028 58.100 -0.171 0.000 1.181 187 Y CB -0.422 37.950 38.460 -0.148 0.000 0.989 187 Y HN 0.040 nan 8.280 nan 0.000 0.527 188 C N 0.333 119.427 119.300 -0.344 0.000 2.413 188 C HA -0.187 4.380 4.460 0.178 0.000 0.276 188 C C 2.813 177.308 174.990 -0.826 0.000 1.236 188 C CA 1.546 60.111 59.018 -0.756 0.000 1.735 188 C CB -1.283 25.718 27.740 -1.233 0.000 2.031 188 C HN 0.565 nan 8.230 nan 0.000 0.474 189 R N 1.129 121.284 120.500 -0.575 0.000 2.091 189 R HA -0.208 4.239 4.340 0.178 0.000 0.238 189 R C 2.244 178.492 176.300 -0.087 0.000 1.136 189 R CA 2.149 58.168 56.100 -0.134 0.000 0.959 189 R CB -0.432 29.883 30.300 0.024 0.000 0.856 189 R HN 0.751 nan 8.270 nan 0.000 0.437 190 E N -0.450 119.617 120.200 -0.222 0.000 2.107 190 E HA -0.227 4.230 4.350 0.178 0.000 0.191 190 E C 1.901 178.239 176.600 -0.436 0.000 0.982 190 E CA 1.107 57.363 56.400 -0.240 0.000 0.809 190 E CB 0.091 29.627 29.700 -0.273 0.000 0.756 190 E HN 0.154 nan 8.360 nan 0.000 0.459 191 R N -0.630 119.491 120.500 -0.631 0.000 2.257 191 R HA 0.172 4.619 4.340 0.178 0.000 0.195 191 R C 2.038 177.972 176.300 -0.610 0.000 0.921 191 R CA 0.716 56.391 56.100 -0.709 0.000 1.069 191 R CB -0.390 29.312 30.300 -0.998 0.000 1.115 191 R HN 0.166 nan 8.270 nan 0.000 0.571 192 M N 0.757 120.067 119.600 -0.483 0.000 2.082 192 M HA -0.191 4.396 4.480 0.178 0.000 0.258 192 M C 1.622 177.730 176.300 -0.319 0.000 1.069 192 M CA 2.431 57.563 55.300 -0.281 0.000 1.102 192 M CB -0.466 32.093 32.600 -0.068 0.000 1.336 192 M HN 0.500 nan 8.290 nan 0.000 0.404 193 H N -2.354 116.324 119.070 -0.654 0.000 2.495 193 H HA 0.028 4.691 4.556 0.178 0.000 0.287 193 H C 1.460 176.584 175.328 -0.340 0.000 1.033 193 H CA 1.091 56.540 56.048 -0.997 0.000 1.307 193 H CB -0.436 28.327 29.762 -1.666 0.000 1.401 193 H HN 0.332 nan 8.280 nan 0.000 0.555 194 L N 1.139 121.946 121.223 -0.693 0.000 2.068 194 L HA 0.149 4.596 4.340 0.178 0.000 0.204 194 L C 2.747 179.498 176.870 -0.197 0.000 1.076 194 L CA 1.565 56.174 54.840 -0.385 0.000 0.753 194 L CB -1.275 40.504 42.059 -0.466 0.000 0.910 194 L HN 0.506 nan 8.230 nan 0.000 0.439 195 A N -0.537 122.159 122.820 -0.206 0.000 1.917 195 A HA -0.244 4.183 4.320 0.178 0.000 0.219 195 A C 2.275 179.843 177.584 -0.026 0.000 1.182 195 A CA 2.095 54.074 52.037 -0.097 0.000 0.633 195 A CB -0.933 18.016 19.000 -0.084 0.000 0.819 195 A HN 0.362 nan 8.150 nan 0.000 0.448 196 L N -0.297 120.933 121.223 0.012 0.000 2.017 196 L HA -0.023 4.424 4.340 0.178 0.000 0.208 196 L C 2.627 179.571 176.870 0.123 0.000 1.073 196 L CA 2.303 57.213 54.840 0.116 0.000 0.745 196 L CB -0.895 41.300 42.059 0.227 0.000 0.894 196 L HN 0.326 nan 8.230 nan 0.000 0.432 197 A N -0.793 122.133 122.820 0.176 0.000 1.978 197 A HA -0.218 4.209 4.320 0.178 0.000 0.220 197 A C 2.124 179.699 177.584 -0.016 0.000 1.170 197 A CA 1.841 53.944 52.037 0.110 0.000 0.636 197 A CB -0.588 18.470 19.000 0.096 0.000 0.810 197 A HN 0.667 nan 8.150 nan 0.000 0.448 198 E N -0.479 119.705 120.200 -0.027 0.000 2.072 198 E HA -0.140 4.317 4.350 0.178 0.000 0.190 198 E C 1.914 178.478 176.600 -0.060 0.000 0.982 198 E CA 0.958 57.329 56.400 -0.047 0.000 0.803 198 E CB -0.129 29.543 29.700 -0.046 0.000 0.755 198 E HN 0.507 nan 8.360 nan 0.000 0.453 199 E N 0.831 120.997 120.200 -0.057 0.000 2.077 199 E HA -0.154 4.303 4.350 0.178 0.000 0.193 199 E C 2.144 178.651 176.600 -0.155 0.000 0.989 199 E CA 0.642 56.994 56.400 -0.080 0.000 0.800 199 E CB -0.108 29.561 29.700 -0.051 0.000 0.746 199 E HN 0.247 nan 8.360 nan 0.000 0.452 200 I N 1.217 121.658 120.570 -0.215 0.000 2.226 200 I HA -0.211 4.066 4.170 0.178 0.000 0.245 200 I C 2.368 178.353 176.117 -0.220 0.000 1.100 200 I CA 1.049 62.139 61.300 -0.351 0.000 1.374 200 I CB -1.381 36.349 38.000 -0.449 0.000 1.057 200 I HN -0.049 nan 8.210 nan 0.000 0.413 201 A N 0.756 123.492 122.820 -0.140 0.000 1.940 201 A HA -0.229 4.198 4.320 0.178 0.000 0.219 201 A C 2.338 179.871 177.584 -0.085 0.000 1.176 201 A CA 1.605 53.584 52.037 -0.095 0.000 0.631 201 A CB -0.441 18.517 19.000 -0.070 0.000 0.814 201 A HN 0.399 nan 8.150 nan 0.000 0.446 202 K N -0.827 119.518 120.400 -0.091 0.000 2.062 202 K HA -0.063 4.364 4.320 0.178 0.000 0.205 202 K C 1.796 178.345 176.600 -0.085 0.000 1.051 202 K CA 1.101 57.344 56.287 -0.074 0.000 0.941 202 K CB -0.104 32.358 32.500 -0.063 0.000 0.719 202 K HN 0.372 nan 8.250 nan 0.000 0.440 203 E N 1.107 121.230 120.200 -0.128 0.000 2.107 203 E HA -0.061 4.397 4.350 0.178 0.000 0.191 203 E C -0.051 176.481 176.600 -0.113 0.000 0.982 203 E CA 0.483 56.799 56.400 -0.139 0.000 0.809 203 E CB 0.015 29.581 29.700 -0.223 0.000 0.756 203 E HN 0.176 nan 8.360 nan 0.000 0.459 204 K N 0.371 120.702 120.400 -0.116 0.000 3.244 204 K HA -0.144 4.283 4.320 0.178 0.000 0.270 204 K C -2.554 174.031 176.600 -0.024 0.000 1.016 204 K CA 0.150 56.401 56.287 -0.060 0.000 0.754 204 K CB -1.386 31.095 32.500 -0.031 0.000 1.326 204 K HN 0.181 nan 8.250 nan 0.000 0.465 205 P HA 0.158 nan 4.420 nan 0.000 0.275 205 P C -0.269 177.195 177.300 0.274 0.000 1.227 205 P CA 0.131 63.285 63.100 0.089 0.000 0.781 205 P CB 0.736 32.395 31.700 -0.067 0.000 0.906 206 M N 2.483 122.280 119.600 0.327 0.000 2.393 206 M HA 0.236 4.823 4.480 0.178 0.000 0.299 206 M C 0.916 177.301 176.300 0.142 0.000 1.103 206 M CA -0.924 54.510 55.300 0.223 0.000 0.910 206 M CB 2.120 34.779 32.600 0.099 0.000 1.659 206 M HN 0.100 nan 8.290 nan 0.000 0.445 207 L N 0.848 121.981 121.223 -0.150 0.000 2.081 207 L HA -0.173 4.274 4.340 0.178 0.000 0.212 207 L C 2.408 179.135 176.870 -0.239 0.000 1.080 207 L CA 2.396 56.926 54.840 -0.516 0.000 0.754 207 L CB -1.460 40.303 42.059 -0.492 0.000 0.893 207 L HN 0.953 nan 8.230 nan 0.000 0.433 208 S N -1.393 114.248 115.700 -0.097 0.000 2.442 208 S HA -0.154 4.423 4.470 0.178 0.000 0.236 208 S C 1.387 175.987 174.600 0.000 0.000 1.007 208 S CA 0.919 59.094 58.200 -0.041 0.000 0.965 208 S CB -0.363 62.829 63.200 -0.013 0.000 0.773 208 S HN 0.362 nan 8.310 nan 0.000 0.504 209 D N 2.023 122.449 120.400 0.043 0.000 2.350 209 D HA 0.204 4.951 4.640 0.178 0.000 0.216 209 D C 1.650 178.005 176.300 0.092 0.000 0.968 209 D CA 0.986 55.037 54.000 0.084 0.000 0.894 209 D CB -0.635 40.250 40.800 0.142 0.000 0.909 209 D HN 0.587 nan 8.370 nan 0.000 0.520 210 G N 1.283 110.123 108.800 0.066 0.000 2.565 210 G HA2 -0.387 3.680 3.960 0.178 0.000 0.295 210 G HA3 -0.387 3.680 3.960 0.178 0.000 0.295 210 G C 0.748 175.738 174.900 0.150 0.000 1.165 210 G CA 0.421 45.561 45.100 0.068 0.000 0.977 210 G HN 0.210 nan 8.290 nan 0.000 0.546 211 D N 0.894 121.367 120.400 0.121 0.000 2.269 211 D HA 0.034 4.781 4.640 0.178 0.000 0.208 211 D C 2.759 179.146 176.300 0.145 0.000 0.963 211 D CA 2.108 56.189 54.000 0.134 0.000 0.864 211 D CB -0.473 40.378 40.800 0.086 0.000 0.936 211 D HN 0.695 nan 8.370 nan 0.000 0.505 212 T N -2.579 112.055 114.554 0.133 0.000 3.007 212 T HA -0.165 4.292 4.350 0.178 0.000 0.270 212 T C 1.898 176.693 174.700 0.158 0.000 1.107 212 T CA 0.433 62.599 62.100 0.110 0.000 1.118 212 T CB -0.527 68.389 68.868 0.080 0.000 0.889 212 T HN 0.233 nan 8.240 nan 0.000 0.506 213 W N 1.834 123.156 121.300 0.036 0.000 2.355 213 W HA 0.045 4.814 4.660 0.181 0.000 0.309 213 W C 1.742 178.352 176.519 0.152 0.000 1.206 213 W CA 0.996 58.385 57.345 0.073 0.000 1.284 213 W CB -0.499 28.973 29.460 0.020 0.000 1.145 213 W HN 0.229 nan 8.180 nan 0.000 0.502 214 L N 0.476 121.802 121.223 0.172 0.000 2.042 214 L HA -0.238 4.209 4.340 0.178 0.000 0.210 214 L C 2.658 179.579 176.870 0.085 0.000 1.076 214 L CA 1.570 56.470 54.840 0.100 0.000 0.749 214 L CB -1.003 41.143 42.059 0.144 0.000 0.893 214 L HN -0.043 nan 8.230 nan 0.000 0.432 215 E N 0.500 120.734 120.200 0.057 0.000 2.072 215 E HA -0.189 4.268 4.350 0.178 0.000 0.191 215 E C 2.162 178.743 176.600 -0.033 0.000 0.985 215 E CA 1.104 57.516 56.400 0.021 0.000 0.801 215 E CB -0.117 29.591 29.700 0.014 0.000 0.750 215 E HN 0.489 nan 8.360 nan 0.000 0.452 216 K N -0.304 120.051 120.400 -0.076 0.000 2.026 216 K HA -0.155 4.272 4.320 0.178 0.000 0.208 216 K C 2.097 178.533 176.600 -0.272 0.000 1.048 216 K CA 1.312 57.496 56.287 -0.171 0.000 0.929 216 K CB -0.262 32.117 32.500 -0.200 0.000 0.713 216 K HN 0.136 nan 8.250 nan 0.000 0.439 217 W N 1.723 122.756 121.300 -0.445 0.000 2.363 217 W HA -0.108 4.658 4.660 0.177 0.000 0.296 217 W C 2.085 178.371 176.519 -0.387 0.000 1.212 217 W CA 1.032 58.012 57.345 -0.608 0.000 1.260 217 W CB 0.079 28.722 29.460 -1.362 0.000 1.131 217 W HN 0.013 nan 8.180 nan 0.000 0.530 218 K N 0.244 120.659 120.400 0.024 0.000 2.057 218 K HA -0.204 4.223 4.320 0.178 0.000 0.206 218 K C 1.971 178.610 176.600 0.065 0.000 1.050 218 K CA 1.469 57.822 56.287 0.109 0.000 0.935 218 K CB -0.344 32.239 32.500 0.138 0.000 0.715 218 K HN 0.052 nan 8.250 nan 0.000 0.439 219 K N 1.050 121.450 120.400 0.001 0.000 2.026 219 K HA -0.142 4.285 4.320 0.178 0.000 0.208 219 K C 2.165 178.790 176.600 0.042 0.000 1.048 219 K CA 1.324 57.613 56.287 0.004 0.000 0.929 219 K CB -0.140 32.331 32.500 -0.049 0.000 0.713 219 K HN 0.110 nan 8.250 nan 0.000 0.439 220 A N 1.430 124.217 122.820 -0.055 0.000 1.908 220 A HA -0.159 4.268 4.320 0.178 0.000 0.218 220 A C 2.161 179.779 177.584 0.057 0.000 1.181 220 A CA 1.482 53.477 52.037 -0.069 0.000 0.627 220 A CB -0.669 18.163 19.000 -0.281 0.000 0.818 220 A HN 0.352 nan 8.150 nan 0.000 0.445 221 L N -2.378 118.907 121.223 0.103 0.000 2.046 221 L HA -0.148 4.299 4.340 0.178 0.000 0.208 221 L C 2.456 179.415 176.870 0.148 0.000 1.077 221 L CA 1.620 56.565 54.840 0.176 0.000 0.747 221 L CB -0.477 41.678 42.059 0.161 0.000 0.896 221 L HN 0.512 nan 8.230 nan 0.000 0.432 222 F N 1.080 121.012 119.950 -0.030 0.000 2.075 222 F HA -0.249 4.385 4.527 0.178 0.000 0.297 222 F C 2.440 178.268 175.800 0.046 0.000 1.113 222 F CA 1.708 59.673 58.000 -0.059 0.000 1.218 222 F CB -0.232 38.738 39.000 -0.051 0.000 0.984 222 F HN 0.107 nan 8.300 nan 0.000 0.472 223 N N 0.092 118.950 118.700 0.264 0.000 2.289 223 N HA -0.165 4.682 4.740 0.178 0.000 0.184 223 N C 2.082 177.655 175.510 0.105 0.000 1.016 223 N CA 1.467 54.616 53.050 0.165 0.000 0.872 223 N CB -0.637 37.932 38.487 0.137 0.000 0.973 223 N HN 0.467 nan 8.380 nan 0.000 0.433 224 S N -0.518 115.273 115.700 0.152 0.000 2.436 224 S HA 0.019 4.596 4.470 0.178 0.000 0.228 224 S C 1.851 176.571 174.600 0.199 0.000 1.014 224 S CA 0.251 58.544 58.200 0.155 0.000 0.950 224 S CB -0.437 62.868 63.200 0.176 0.000 0.784 224 S HN 0.080 nan 8.310 nan 0.000 0.504 225 F N 1.470 121.391 119.950 -0.048 0.000 2.146 225 F HA 0.189 4.819 4.527 0.172 0.000 0.298 225 F C 2.014 177.746 175.800 -0.112 0.000 1.096 225 F CA 0.282 58.236 58.000 -0.077 0.000 1.275 225 F CB -0.824 38.093 39.000 -0.139 0.000 1.008 225 F HN 0.207 nan 8.300 nan 0.000 0.480 226 L N -0.363 120.878 121.223 0.030 0.000 2.046 226 L HA -0.158 4.289 4.340 0.178 0.000 0.208 226 L C 2.507 179.382 176.870 0.009 0.000 1.077 226 L CA 1.474 56.300 54.840 -0.024 0.000 0.747 226 L CB -0.893 41.136 42.059 -0.050 0.000 0.896 226 L HN -0.038 nan 8.230 nan 0.000 0.432 227 R N -0.874 119.641 120.500 0.025 0.000 2.070 227 R HA -0.132 4.315 4.340 0.178 0.000 0.233 227 R C 2.224 178.535 176.300 0.019 0.000 1.137 227 R CA 1.619 57.731 56.100 0.020 0.000 0.945 227 R CB -0.557 29.754 30.300 0.020 0.000 0.845 227 R HN 0.142 nan 8.270 nan 0.000 0.430 228 V N 1.091 121.013 119.914 0.014 0.000 2.287 228 V HA -0.275 3.952 4.120 0.178 0.000 0.248 228 V C 1.903 178.011 176.094 0.023 0.000 1.053 228 V CA 2.327 64.649 62.300 0.038 0.000 1.027 228 V CB -0.665 31.134 31.823 -0.040 0.000 0.646 228 V HN 0.503 nan 8.190 nan 0.000 0.447 229 D N 0.365 120.759 120.400 -0.009 0.000 2.144 229 D HA -0.181 4.566 4.640 0.178 0.000 0.199 229 D C 2.265 178.547 176.300 -0.029 0.000 0.984 229 D CA 1.530 55.518 54.000 -0.021 0.000 0.834 229 D CB -0.128 40.666 40.800 -0.011 0.000 0.955 229 D HN 0.545 nan 8.370 nan 0.000 0.465 230 S N -0.546 115.143 115.700 -0.017 0.000 2.419 230 S HA -0.160 4.417 4.470 0.178 0.000 0.233 230 S C 1.726 176.301 174.600 -0.041 0.000 1.016 230 S CA 0.928 59.115 58.200 -0.021 0.000 0.974 230 S CB -0.417 62.778 63.200 -0.008 0.000 0.786 230 S HN 0.369 nan 8.310 nan 0.000 0.492 231 E N 0.392 120.563 120.200 -0.048 0.000 2.435 231 E HA 0.174 4.631 4.350 0.178 0.000 0.195 231 E C 1.414 177.880 176.600 -0.222 0.000 1.029 231 E CA 0.146 56.490 56.400 -0.093 0.000 0.865 231 E CB -0.017 29.677 29.700 -0.010 0.000 0.833 231 E HN 0.473 nan 8.360 nan 0.000 0.510 232 I N 1.149 121.597 120.570 -0.203 0.000 2.830 232 I HA -0.163 4.114 4.170 0.178 0.000 0.263 232 I C 2.211 178.218 176.117 -0.183 0.000 1.230 232 I CA 1.088 62.233 61.300 -0.258 0.000 1.480 232 I CB -0.594 37.306 38.000 -0.168 0.000 1.095 232 I HN 0.202 nan 8.210 nan 0.000 0.455 233 E N 1.367 121.493 120.200 -0.123 0.000 2.204 233 E HA -0.188 4.269 4.350 0.178 0.000 0.195 233 E C 1.847 178.383 176.600 -0.106 0.000 0.990 233 E CA 1.455 57.802 56.400 -0.089 0.000 0.821 233 E CB 0.208 29.872 29.700 -0.059 0.000 0.750 233 E HN 0.470 nan 8.360 nan 0.000 0.477 234 S N -1.281 114.336 115.700 -0.137 0.000 2.597 234 S HA 0.118 4.695 4.470 0.178 0.000 0.224 234 S C 1.161 175.656 174.600 -0.175 0.000 0.955 234 S CA -0.177 57.946 58.200 -0.129 0.000 0.933 234 S CB 1.189 64.325 63.200 -0.106 0.000 0.788 234 S HN 0.100 nan 8.310 nan 0.000 0.488 235 V N -0.212 119.562 119.914 -0.233 0.000 3.371 235 V HA 0.639 4.866 4.120 0.178 0.000 0.246 235 V C 0.743 176.728 176.094 -0.181 0.000 1.303 235 V CA 0.668 62.798 62.300 -0.283 0.000 1.156 235 V CB 0.446 31.914 31.823 -0.591 0.000 0.929 235 V HN 0.665 nan 8.190 nan 0.000 0.459 236 A N -0.043 122.685 122.820 -0.152 0.000 2.606 236 A HA 0.825 5.252 4.320 0.178 0.000 0.293 236 A C -3.109 174.427 177.584 -0.080 0.000 1.082 236 A CA -1.298 50.676 52.037 -0.105 0.000 0.685 236 A CB 1.019 19.955 19.000 -0.106 0.000 1.284 236 A HN 0.084 nan 8.150 nan 0.000 0.408 237 P HA 0.090 nan 4.420 nan 0.000 0.269 237 P C 0.610 177.879 177.300 -0.052 0.000 1.217 237 P CA 0.104 63.166 63.100 -0.063 0.000 0.783 237 P CB 0.415 32.074 31.700 -0.069 0.000 0.898 238 E N -0.228 119.939 120.200 -0.055 0.000 2.409 238 E HA -0.124 4.333 4.350 0.178 0.000 0.198 238 E C 0.520 177.125 176.600 0.009 0.000 1.024 238 E CA 1.221 57.625 56.400 0.006 0.000 0.861 238 E CB -0.746 28.963 29.700 0.015 0.000 0.788 238 E HN 0.491 nan 8.360 nan 0.000 0.521 239 T N -1.290 113.167 114.554 -0.163 0.000 3.163 239 T HA 0.276 4.733 4.350 0.178 0.000 0.252 239 T C 0.378 175.102 174.700 0.040 0.000 1.056 239 T CA -0.472 61.486 62.100 -0.238 0.000 0.947 239 T CB 0.243 68.885 68.868 -0.377 0.000 1.016 239 T HN -0.041 nan 8.240 nan 0.000 0.554 240 V N 1.039 120.976 119.914 0.037 0.000 2.483 240 V HA 0.851 5.078 4.120 0.178 0.000 0.295 240 V C 0.683 176.755 176.094 -0.036 0.000 1.035 240 V CA -0.447 61.853 62.300 -0.000 0.000 0.896 240 V CB 1.260 33.056 31.823 -0.044 0.000 0.986 240 V HN 0.613 nan 8.190 nan 0.000 0.447 241 G N 1.914 110.551 108.800 -0.272 0.000 2.727 241 G HA2 0.719 4.786 3.960 0.178 0.000 0.289 241 G HA3 0.719 4.786 3.960 0.178 0.000 0.289 241 G C -1.286 173.216 174.900 -0.663 0.000 1.418 241 G CA -0.411 44.451 45.100 -0.396 0.000 0.818 241 G HN 0.824 nan 8.290 nan 0.000 0.486 242 S N -1.343 114.185 115.700 -0.286 0.000 2.537 242 S HA 0.674 5.251 4.470 0.178 0.000 0.271 242 S C 0.005 174.687 174.600 0.136 0.000 1.148 242 S CA 0.159 58.312 58.200 -0.079 0.000 0.868 242 S CB 1.258 64.448 63.200 -0.016 0.000 1.115 242 S HN 1.532 nan 8.310 nan 0.000 0.461 243 T N 0.631 115.315 114.554 0.217 0.000 2.828 243 T HA 0.636 5.093 4.350 0.178 0.000 0.290 243 T C 0.040 174.889 174.700 0.249 0.000 1.019 243 T CA -0.410 61.833 62.100 0.239 0.000 1.031 243 T CB 1.253 70.258 68.868 0.227 0.000 1.001 243 T HN 0.721 nan 8.240 nan 0.000 0.531 244 S N 0.844 116.703 115.700 0.266 0.000 2.776 244 S HA 0.471 5.048 4.470 0.178 0.000 0.284 244 S C -1.221 173.570 174.600 0.319 0.000 1.160 244 S CA -0.800 57.565 58.200 0.274 0.000 1.051 244 S CB 0.943 64.148 63.200 0.008 0.000 1.037 244 S HN 0.968 nan 8.310 nan 0.000 0.485 245 V N 6.458 126.455 119.914 0.139 0.000 2.417 245 V HA 0.819 5.046 4.120 0.178 0.000 0.291 245 V C -0.992 175.119 176.094 0.027 0.000 1.024 245 V CA -0.176 62.208 62.300 0.140 0.000 0.861 245 V CB 1.472 33.345 31.823 0.082 0.000 0.985 245 V HN 0.716 nan 8.190 nan 0.000 0.436 246 V N 6.406 126.389 119.914 0.114 0.000 2.588 246 V HA 0.887 5.114 4.120 0.178 0.000 0.304 246 V C 0.142 176.183 176.094 -0.089 0.000 1.042 246 V CA -0.115 62.144 62.300 -0.069 0.000 0.877 246 V CB 1.769 33.648 31.823 0.095 0.000 0.996 246 V HN 1.127 nan 8.190 nan 0.000 0.425 247 A N 4.330 127.029 122.820 -0.201 0.000 2.355 247 A HA 0.887 5.314 4.320 0.178 0.000 0.317 247 A C -1.086 176.451 177.584 -0.078 0.000 1.094 247 A CA -0.559 51.447 52.037 -0.050 0.000 0.764 247 A CB 1.803 20.812 19.000 0.015 0.000 1.230 247 A HN 0.655 nan 8.150 nan 0.000 0.448 248 V N 2.920 122.865 119.914 0.053 0.000 2.384 248 V HA 0.418 4.645 4.120 0.178 0.000 0.287 248 V C -0.451 175.733 176.094 0.149 0.000 1.020 248 V CA -0.475 61.847 62.300 0.037 0.000 0.850 248 V CB 1.509 33.336 31.823 0.007 0.000 0.987 248 V HN 0.637 nan 8.190 nan 0.000 0.436 249 V N 6.102 126.069 119.914 0.088 0.000 2.357 249 V HA 0.510 4.737 4.120 0.178 0.000 0.284 249 V C -0.358 175.698 176.094 -0.063 0.000 1.018 249 V CA -0.369 62.019 62.300 0.147 0.000 0.841 249 V CB 1.005 32.991 31.823 0.272 0.000 0.991 249 V HN 0.630 nan 8.190 nan 0.000 0.437 250 F N 5.173 125.194 119.950 0.119 0.000 2.461 250 F HA 0.463 5.096 4.527 0.177 0.000 0.332 250 F C -1.076 174.773 175.800 0.082 0.000 1.073 250 F CA -1.929 56.125 58.000 0.091 0.000 1.017 250 F CB 0.940 40.075 39.000 0.226 0.000 1.301 250 F HN 0.308 nan 8.300 nan 0.000 0.492 251 P HA -0.163 nan 4.420 nan 0.000 0.215 251 P C 1.123 178.505 177.300 0.137 0.000 1.153 251 P CA 2.095 65.291 63.100 0.160 0.000 0.853 251 P CB 0.014 31.788 31.700 0.123 0.000 0.788 252 S N -3.468 112.339 115.700 0.178 0.000 2.483 252 S HA 0.058 4.635 4.470 0.178 0.000 0.221 252 S C 0.754 175.254 174.600 -0.166 0.000 1.030 252 S CA 0.044 58.255 58.200 0.017 0.000 0.925 252 S CB -0.487 62.742 63.200 0.047 0.000 0.795 252 S HN 0.157 nan 8.310 nan 0.000 0.511 253 H N -0.447 118.712 119.070 0.148 0.000 2.980 253 H HA 0.572 5.235 4.556 0.178 0.000 0.367 253 H C -1.399 174.010 175.328 0.135 0.000 1.206 253 H CA -0.907 55.182 56.048 0.069 0.000 1.126 253 H CB 1.806 31.565 29.762 -0.004 0.000 1.838 253 H HN 0.119 nan 8.280 nan 0.000 0.552 254 I N 1.969 122.599 120.570 0.099 0.000 2.465 254 I HA 0.218 4.495 4.170 0.178 0.000 0.291 254 I C -0.912 175.167 176.117 -0.062 0.000 1.014 254 I CA -0.474 60.891 61.300 0.109 0.000 1.093 254 I CB 1.374 39.407 38.000 0.055 0.000 1.267 254 I HN 0.235 nan 8.210 nan 0.000 0.431 255 F N 5.242 125.250 119.950 0.097 0.000 2.443 255 F HA 0.600 5.233 4.527 0.177 0.000 0.335 255 F C -0.043 175.775 175.800 0.031 0.000 1.104 255 F CA -0.830 57.201 58.000 0.051 0.000 1.013 255 F CB 1.846 40.875 39.000 0.049 0.000 1.136 255 F HN -0.010 nan 8.300 nan 0.000 0.470 256 V N 2.744 122.763 119.914 0.174 0.000 2.531 256 V HA 0.745 4.972 4.120 0.178 0.000 0.301 256 V C -0.585 175.559 176.094 0.083 0.000 1.034 256 V CA -0.824 61.535 62.300 0.098 0.000 0.865 256 V CB 1.613 33.456 31.823 0.035 0.000 0.995 256 V HN 0.870 nan 8.190 nan 0.000 0.424 257 A N 4.577 127.433 122.820 0.059 0.000 2.318 257 A HA 0.768 5.195 4.320 0.178 0.000 0.324 257 A C -0.436 177.141 177.584 -0.012 0.000 1.170 257 A CA -0.609 51.376 52.037 -0.087 0.000 0.810 257 A CB 0.855 19.668 19.000 -0.311 0.000 1.198 257 A HN 0.781 nan 8.150 nan 0.000 0.484 258 N N 1.133 119.818 118.700 -0.024 0.000 2.295 258 N HA 0.453 5.300 4.740 0.178 0.000 0.293 258 N C -1.906 173.777 175.510 0.289 0.000 1.040 258 N CA -0.238 52.906 53.050 0.156 0.000 0.840 258 N CB 2.006 40.533 38.487 0.066 0.000 1.468 258 N HN 0.682 nan 8.380 nan 0.000 0.478 259 C N 3.788 123.359 119.300 0.452 0.000 2.478 259 C HA 0.841 5.408 4.460 0.178 0.000 0.334 259 C C 0.575 175.820 174.990 0.425 0.000 1.106 259 C CA 0.934 60.230 59.018 0.464 0.000 1.363 259 C CB -0.622 27.434 27.740 0.527 0.000 1.941 259 C HN 1.058 nan 8.230 nan 0.000 0.436 260 G N 5.815 114.951 108.800 0.560 0.000 2.378 260 G HA2 0.005 4.072 3.960 0.178 0.000 0.198 260 G HA3 0.005 4.072 3.960 0.178 0.000 0.198 260 G C -0.288 174.727 174.900 0.192 0.000 1.223 260 G CA 0.429 45.726 45.100 0.330 0.000 1.088 260 G HN 1.048 nan 8.290 nan 0.000 0.530 261 D N -0.278 120.214 120.400 0.153 0.000 2.462 261 D HA 0.424 5.171 4.640 0.178 0.000 0.221 261 D C 0.937 177.321 176.300 0.139 0.000 1.173 261 D CA 0.586 54.645 54.000 0.098 0.000 0.831 261 D CB 0.224 41.081 40.800 0.095 0.000 1.001 261 D HN 0.482 nan 8.370 nan 0.000 0.499 262 S N 0.231 116.030 115.700 0.164 0.000 2.614 262 S HA 0.470 5.047 4.470 0.178 0.000 0.265 262 S C 0.085 174.747 174.600 0.103 0.000 1.303 262 S CA -0.664 57.667 58.200 0.217 0.000 1.000 262 S CB 1.547 64.861 63.200 0.189 0.000 0.935 262 S HN 0.303 nan 8.310 nan 0.000 0.551 263 R N -0.262 120.318 120.500 0.134 0.000 2.698 263 R HA 0.620 5.067 4.340 0.178 0.000 0.275 263 R C -1.874 174.411 176.300 -0.025 0.000 1.001 263 R CA -0.629 55.360 56.100 -0.185 0.000 0.896 263 R CB 1.477 31.228 30.300 -0.914 0.000 1.218 263 R HN 0.711 nan 8.270 nan 0.000 0.462 264 A N 2.966 125.723 122.820 -0.105 0.000 2.303 264 A HA 0.629 5.056 4.320 0.178 0.000 0.320 264 A C -1.173 176.348 177.584 -0.106 0.000 1.192 264 A CA -0.556 51.461 52.037 -0.034 0.000 0.821 264 A CB 1.551 20.537 19.000 -0.023 0.000 1.188 264 A HN 0.343 nan 8.150 nan 0.000 0.492 265 V N 3.465 123.359 119.914 -0.033 0.000 2.531 265 V HA 0.353 4.580 4.120 0.178 0.000 0.301 265 V C -0.711 175.381 176.094 -0.003 0.000 1.034 265 V CA -0.559 61.708 62.300 -0.056 0.000 0.865 265 V CB 1.484 33.274 31.823 -0.054 0.000 0.995 265 V HN 0.844 nan 8.190 nan 0.000 0.424 266 L N 5.807 127.015 121.223 -0.025 0.000 2.281 266 L HA 0.503 4.950 4.340 0.178 0.000 0.285 266 L C -0.117 176.750 176.870 -0.005 0.000 1.074 266 L CA 0.229 55.060 54.840 -0.015 0.000 0.817 266 L CB 0.541 42.584 42.059 -0.027 0.000 1.168 266 L HN 0.784 nan 8.230 nan 0.000 0.434 267 c N 5.757 124.361 118.600 0.006 0.000 2.256 267 c HA 0.473 5.151 4.570 0.178 0.000 0.333 267 c C 0.618 174.709 174.090 0.002 0.000 1.183 267 c CA -0.666 55.669 56.329 0.011 0.000 1.692 267 c CB -0.812 41.712 42.510 0.023 0.000 2.274 267 c HN 0.797 nan 8.230 nan 0.000 0.509 268 R N 2.338 122.836 120.500 -0.002 0.000 2.352 268 R HA 0.452 4.899 4.340 0.178 0.000 0.304 268 R C 0.553 176.851 176.300 -0.004 0.000 1.104 268 R CA 0.032 56.128 56.100 -0.007 0.000 0.991 268 R CB 0.325 30.617 30.300 -0.014 0.000 1.140 268 R HN 1.056 nan 8.270 nan 0.000 0.540 269 G N 4.701 113.500 108.800 -0.001 0.000 2.256 269 G HA2 -0.277 3.790 3.960 0.178 0.000 0.218 269 G HA3 -0.277 3.790 3.960 0.178 0.000 0.218 269 G C 0.345 175.245 174.900 0.001 0.000 0.485 269 G CA 0.714 45.813 45.100 -0.000 0.000 1.003 269 G HN 0.825 nan 8.290 nan 0.000 0.360 270 K N -2.103 118.299 120.400 0.005 0.000 3.571 270 K HA -0.235 4.192 4.320 0.178 0.000 0.275 270 K C 1.167 177.770 176.600 0.006 0.000 1.034 270 K CA 2.527 58.817 56.287 0.006 0.000 1.116 270 K CB -2.099 30.403 32.500 0.003 0.000 1.386 270 K HN 1.842 nan 8.250 nan 0.000 0.466 271 T N -1.908 112.648 114.554 0.003 0.000 2.932 271 T HA 0.794 5.251 4.350 0.178 0.000 0.289 271 T C -0.450 174.252 174.700 0.002 0.000 1.039 271 T CA -0.265 61.836 62.100 0.001 0.000 1.024 271 T CB 2.608 71.473 68.868 -0.005 0.000 1.090 271 T HN 0.305 nan 8.240 nan 0.000 0.496 272 A N 2.695 125.515 122.820 -0.000 0.000 2.304 272 A HA 0.721 5.148 4.320 0.178 0.000 0.314 272 A C -0.441 177.128 177.584 -0.025 0.000 1.187 272 A CA -0.967 51.068 52.037 -0.002 0.000 0.810 272 A CB 0.464 19.471 19.000 0.013 0.000 1.183 272 A HN 0.890 nan 8.150 nan 0.000 0.487 273 L N 3.905 125.108 121.223 -0.033 0.000 2.295 273 L HA 0.366 4.813 4.340 0.178 0.000 0.281 273 L C -2.539 174.287 176.870 -0.074 0.000 1.018 273 L CA -2.038 52.772 54.840 -0.049 0.000 0.841 273 L CB 1.660 43.695 42.059 -0.041 0.000 1.218 273 L HN 0.405 nan 8.230 nan 0.000 0.424 274 P HA 0.100 nan 4.420 nan 0.000 0.267 274 P C 0.395 177.628 177.300 -0.111 0.000 1.205 274 P CA 0.015 63.028 63.100 -0.146 0.000 0.765 274 P CB 0.850 32.446 31.700 -0.175 0.000 0.828 275 L N 1.273 122.431 121.223 -0.108 0.000 2.640 275 L HA 0.174 4.621 4.340 0.178 0.000 0.230 275 L C 0.648 177.470 176.870 -0.081 0.000 1.123 275 L CA 0.257 55.051 54.840 -0.077 0.000 0.900 275 L CB -0.047 41.980 42.059 -0.054 0.000 1.146 275 L HN 0.438 nan 8.230 nan 0.000 0.484 276 S N -1.293 114.334 115.700 -0.122 0.000 2.579 276 S HA 0.690 5.267 4.470 0.178 0.000 0.272 276 S C -0.852 173.637 174.600 -0.185 0.000 1.141 276 S CA -0.733 57.386 58.200 -0.136 0.000 0.843 276 S CB 2.573 65.697 63.200 -0.127 0.000 1.122 276 S HN -0.202 nan 8.310 nan 0.000 0.468 277 V N 2.036 121.825 119.914 -0.209 0.000 2.487 277 V HA 0.400 4.627 4.120 0.178 0.000 0.298 277 V C -0.899 174.991 176.094 -0.340 0.000 1.028 277 V CA -0.805 61.361 62.300 -0.224 0.000 0.860 277 V CB 1.517 33.250 31.823 -0.150 0.000 0.991 277 V HN 0.955 nan 8.190 nan 0.000 0.427 278 D N 2.332 122.575 120.400 -0.262 0.000 2.533 278 D HA 0.040 4.787 4.640 0.178 0.000 0.236 278 D C 0.249 176.408 176.300 -0.235 0.000 1.137 278 D CA 0.523 54.384 54.000 -0.231 0.000 0.867 278 D CB 0.204 40.937 40.800 -0.110 0.000 1.170 278 D HN 0.612 nan 8.370 nan 0.000 0.474 279 H N 2.436 121.516 119.070 0.017 0.000 3.092 279 H HA 0.135 4.802 4.556 0.185 0.000 0.263 279 H C 0.145 175.485 175.328 0.020 0.000 1.611 279 H CA -0.248 55.813 56.048 0.022 0.000 1.457 279 H CB 0.224 30.009 29.762 0.039 0.000 1.731 279 H HN -0.124 nan 8.280 nan 0.000 0.532 280 K N 3.068 123.522 120.400 0.089 0.000 2.156 280 K HA 0.185 4.612 4.320 0.178 0.000 0.254 280 K C -2.048 174.581 176.600 0.047 0.000 0.950 280 K CA -2.401 53.921 56.287 0.058 0.000 0.849 280 K CB 1.734 34.253 32.500 0.032 0.000 1.100 280 K HN 0.196 nan 8.250 nan 0.000 0.434 281 P HA -0.091 nan 4.420 nan 0.000 0.230 281 P C 0.435 177.739 177.300 0.006 0.000 1.158 281 P CA 0.893 63.999 63.100 0.009 0.000 0.769 281 P CB 0.375 32.071 31.700 -0.007 0.000 0.807 282 D N -0.286 120.122 120.400 0.014 0.000 2.097 282 D HA -0.093 4.655 4.640 0.178 0.000 0.195 282 D C 0.894 177.199 176.300 0.009 0.000 0.989 282 D CA 0.785 54.792 54.000 0.011 0.000 0.827 282 D CB -0.286 40.522 40.800 0.014 0.000 0.966 282 D HN 0.137 nan 8.370 nan 0.000 0.456 283 R N 1.491 121.999 120.500 0.014 0.000 2.488 283 R HA -0.090 4.357 4.340 0.178 0.000 0.317 283 R C 1.212 177.519 176.300 0.012 0.000 0.941 283 R CA 0.001 56.109 56.100 0.013 0.000 1.076 283 R CB 0.533 30.849 30.300 0.027 0.000 0.917 283 R HN 0.017 nan 8.270 nan 0.000 0.407 284 E N 2.825 123.028 120.200 0.006 0.000 2.118 284 E HA -0.245 4.212 4.350 0.178 0.000 0.195 284 E C 1.114 177.717 176.600 0.004 0.000 0.992 284 E CA 2.218 58.620 56.400 0.003 0.000 0.804 284 E CB 0.117 29.817 29.700 0.000 0.000 0.741 284 E HN 0.696 nan 8.360 nan 0.000 0.458 285 D N -0.088 120.318 120.400 0.011 0.000 2.149 285 D HA -0.175 4.573 4.640 0.178 0.000 0.201 285 D C 1.462 177.772 176.300 0.017 0.000 0.972 285 D CA 0.853 54.861 54.000 0.014 0.000 0.835 285 D CB -0.462 40.349 40.800 0.019 0.000 0.966 285 D HN 0.184 nan 8.370 nan 0.000 0.476 286 E N 0.923 121.140 120.200 0.028 0.000 2.106 286 E HA -0.058 4.399 4.350 0.178 0.000 0.192 286 E C 2.223 178.823 176.600 -0.000 0.000 0.984 286 E CA 1.106 57.521 56.400 0.026 0.000 0.806 286 E CB -0.335 29.397 29.700 0.054 0.000 0.750 286 E HN 0.446 nan 8.360 nan 0.000 0.458 287 A N 1.387 124.204 122.820 -0.005 0.000 1.933 287 A HA -0.088 4.339 4.320 0.178 0.000 0.218 287 A C 2.390 179.957 177.584 -0.028 0.000 1.175 287 A CA 1.952 53.976 52.037 -0.023 0.000 0.628 287 A CB -0.438 18.551 19.000 -0.018 0.000 0.814 287 A HN 0.266 nan 8.150 nan 0.000 0.444 288 A N -0.449 122.361 122.820 -0.016 0.000 1.872 288 A HA -0.104 4.323 4.320 0.178 0.000 0.214 288 A C 2.243 179.817 177.584 -0.016 0.000 1.187 288 A CA 1.517 53.545 52.037 -0.015 0.000 0.614 288 A CB -0.506 18.489 19.000 -0.008 0.000 0.826 288 A HN 0.524 nan 8.150 nan 0.000 0.442 289 R N -0.251 120.243 120.500 -0.011 0.000 2.091 289 R HA -0.132 4.315 4.340 0.178 0.000 0.238 289 R C 1.917 178.205 176.300 -0.020 0.000 1.136 289 R CA 1.848 57.942 56.100 -0.010 0.000 0.959 289 R CB -0.411 29.887 30.300 -0.003 0.000 0.856 289 R HN 0.568 nan 8.270 nan 0.000 0.437 290 I N 0.735 121.284 120.570 -0.035 0.000 2.142 290 I HA -0.260 4.017 4.170 0.178 0.000 0.240 290 I C 2.246 178.322 176.117 -0.068 0.000 1.078 290 I CA 1.513 62.778 61.300 -0.059 0.000 1.343 290 I CB -0.333 37.613 38.000 -0.090 0.000 1.046 290 I HN 0.279 nan 8.210 nan 0.000 0.405 291 E N 0.962 121.122 120.200 -0.067 0.000 2.070 291 E HA -0.281 4.176 4.350 0.178 0.000 0.197 291 E C 2.303 178.884 176.600 -0.032 0.000 1.004 291 E CA 1.500 57.865 56.400 -0.058 0.000 0.805 291 E CB -0.287 29.386 29.700 -0.047 0.000 0.744 291 E HN 0.543 nan 8.360 nan 0.000 0.451 292 A N 1.398 124.205 122.820 -0.022 0.000 1.978 292 A HA -0.104 4.323 4.320 0.178 0.000 0.220 292 A C 2.319 179.901 177.584 -0.004 0.000 1.170 292 A CA 1.621 53.652 52.037 -0.010 0.000 0.636 292 A CB -0.434 18.562 19.000 -0.006 0.000 0.810 292 A HN 0.286 nan 8.150 nan 0.000 0.448 293 A N -1.947 120.869 122.820 -0.007 0.000 2.206 293 A HA 0.388 4.815 4.320 0.178 0.000 0.211 293 A C 1.827 179.422 177.584 0.019 0.000 1.158 293 A CA 1.286 53.326 52.037 0.006 0.000 0.761 293 A CB -0.858 18.145 19.000 0.004 0.000 0.801 293 A HN 1.911 nan 8.150 nan 0.000 0.473 294 G N -2.292 106.513 108.800 0.008 0.000 2.132 294 G HA2 0.005 4.072 3.960 0.178 0.000 0.234 294 G HA3 0.005 4.072 3.960 0.178 0.000 0.234 294 G C 0.634 175.559 174.900 0.041 0.000 0.989 294 G CA 0.343 45.460 45.100 0.027 0.000 0.676 294 G HN 1.323 nan 8.290 nan 0.000 0.522 295 G N -1.018 107.755 108.800 -0.044 0.000 2.557 295 G HA2 0.695 4.762 3.960 0.178 0.000 0.302 295 G HA3 0.695 4.762 3.960 0.178 0.000 0.302 295 G C -0.424 174.213 174.900 -0.438 0.000 1.311 295 G CA -0.555 44.393 45.100 -0.253 0.000 1.030 295 G HN 0.294 nan 8.290 nan 0.000 0.509 296 K N -0.999 118.884 120.400 -0.862 0.000 2.508 296 K HA 0.511 4.938 4.320 0.178 0.000 0.260 296 K C -1.520 174.800 176.600 -0.466 0.000 0.949 296 K CA -0.622 55.354 56.287 -0.519 0.000 0.834 296 K CB 2.751 35.020 32.500 -0.385 0.000 1.365 296 K HN 0.253 nan 8.250 nan 0.000 0.437 297 V N 3.463 123.236 119.914 -0.234 0.000 2.513 297 V HA 0.571 4.798 4.120 0.178 0.000 0.299 297 V C -0.158 175.896 176.094 -0.066 0.000 1.035 297 V CA -0.764 61.452 62.300 -0.141 0.000 0.889 297 V CB 1.593 33.365 31.823 -0.085 0.000 0.988 297 V HN 0.587 nan 8.190 nan 0.000 0.440 298 I N 2.874 123.436 120.570 -0.013 0.000 2.647 298 I HA 0.378 4.655 4.170 0.178 0.000 0.295 298 I C -0.692 175.505 176.117 0.133 0.000 1.078 298 I CA -0.899 60.441 61.300 0.066 0.000 1.048 298 I CB 2.394 40.444 38.000 0.083 0.000 1.239 298 I HN 0.487 nan 8.210 nan 0.000 0.421 299 Q N 5.564 125.455 119.800 0.151 0.000 2.344 299 Q HA 0.155 4.602 4.340 0.178 0.000 0.253 299 Q C -1.549 174.603 176.000 0.254 0.000 1.050 299 Q CA 0.319 56.210 55.803 0.147 0.000 0.912 299 Q CB 0.610 29.396 28.738 0.079 0.000 1.258 299 Q HN 0.564 nan 8.270 nan 0.000 0.443 300 W N 6.436 127.744 121.300 0.012 0.000 2.362 300 W HA 0.217 4.992 4.660 0.192 0.000 0.286 300 W C -0.917 175.613 176.519 0.019 0.000 1.036 300 W CA -0.536 56.821 57.345 0.019 0.000 1.236 300 W CB 0.600 30.076 29.460 0.026 0.000 1.142 300 W HN 0.695 nan 8.180 nan 0.000 0.317 301 N N 2.906 121.613 118.700 0.011 0.000 2.696 301 N HA -0.166 4.681 4.740 0.178 0.000 0.256 301 N C 0.106 175.667 175.510 0.084 0.000 1.031 301 N CA 2.505 55.577 53.050 0.037 0.000 0.730 301 N CB -1.137 37.390 38.487 0.067 0.000 0.894 301 N HN 0.890 nan 8.380 nan 0.000 0.544 302 G N -1.567 107.274 108.800 0.068 0.000 2.663 302 G HA2 0.318 4.385 3.960 0.178 0.000 0.686 302 G HA3 0.318 4.385 3.960 0.178 0.000 0.686 302 G C -0.179 174.774 174.900 0.089 0.000 1.246 302 G CA 0.044 45.185 45.100 0.068 0.000 0.795 302 G HN 1.059 nan 8.290 nan 0.000 0.627 303 A N 1.207 124.065 122.820 0.063 0.000 2.491 303 A HA 0.703 5.130 4.320 0.178 0.000 0.261 303 A C 0.882 178.498 177.584 0.053 0.000 1.101 303 A CA 0.666 52.737 52.037 0.057 0.000 0.772 303 A CB 0.174 19.194 19.000 0.033 0.000 1.043 303 A HN 0.870 nan 8.150 nan 0.000 0.501 304 R N 1.555 122.089 120.500 0.056 0.000 2.725 304 R HA 0.467 4.914 4.340 0.178 0.000 0.277 304 R C -1.279 175.016 176.300 -0.008 0.000 0.987 304 R CA -0.968 55.154 56.100 0.037 0.000 0.901 304 R CB 2.155 32.499 30.300 0.073 0.000 1.207 304 R HN 0.451 nan 8.270 nan 0.000 0.463 305 V N 4.274 124.174 119.914 -0.023 0.000 2.450 305 V HA 0.009 4.236 4.120 0.178 0.000 0.281 305 V C 0.382 176.490 176.094 0.024 0.000 1.019 305 V CA 0.598 62.850 62.300 -0.080 0.000 1.062 305 V CB -0.661 31.138 31.823 -0.041 0.000 0.979 305 V HN 0.772 nan 8.190 nan 0.000 0.477 306 F N 3.307 123.221 119.950 -0.061 0.000 3.069 306 F HA -0.256 4.219 4.527 -0.085 0.000 0.285 306 F C 1.712 177.435 175.800 -0.129 0.000 0.827 306 F CA 1.336 59.285 58.000 -0.084 0.000 1.108 306 F CB -1.782 37.169 39.000 -0.082 0.000 1.252 306 F HN 0.902 nan 8.300 nan 0.000 0.483 307 G N -1.808 106.993 108.800 0.000 0.000 2.184 307 G HA2 -0.300 3.767 3.960 0.178 0.000 0.264 307 G HA3 -0.300 3.767 3.960 0.178 0.000 0.264 307 G C 0.722 175.579 174.900 -0.071 0.000 0.975 307 G CA 0.343 45.387 45.100 -0.093 0.000 0.642 307 G HN 0.611 nan 8.290 nan 0.000 0.536 308 V N -0.625 119.301 119.914 0.020 0.000 2.602 308 V HA 0.474 4.701 4.120 0.178 0.000 0.235 308 V C 1.140 177.270 176.094 0.059 0.000 1.087 308 V CA 1.189 63.520 62.300 0.051 0.000 1.117 308 V CB 0.000 31.888 31.823 0.108 0.000 0.820 308 V HN 0.272 nan 8.190 nan 0.000 0.490 309 L N 0.826 122.072 121.223 0.038 0.000 2.275 309 L HA 0.650 5.097 4.340 0.178 0.000 0.288 309 L C 0.829 177.691 176.870 -0.014 0.000 1.046 309 L CA 0.112 54.944 54.840 -0.013 0.000 0.805 309 L CB 1.205 43.237 42.059 -0.045 0.000 1.193 309 L HN 0.177 nan 8.230 nan 0.000 0.426 310 A N 6.919 129.723 122.820 -0.025 0.000 2.412 310 A HA 0.361 4.788 4.320 0.178 0.000 0.253 310 A C 0.252 177.838 177.584 0.002 0.000 1.334 310 A CA 0.116 52.155 52.037 0.004 0.000 0.929 310 A CB -0.849 18.164 19.000 0.022 0.000 0.983 310 A HN 0.744 nan 8.150 nan 0.000 0.508 311 M N -3.583 116.011 119.600 -0.010 0.000 2.622 311 M HA 0.511 5.098 4.480 0.178 0.000 0.276 311 M C 0.148 176.468 176.300 0.032 0.000 1.265 311 M CA -0.078 55.241 55.300 0.032 0.000 0.850 311 M CB 1.749 34.383 32.600 0.056 0.000 1.720 311 M HN 0.090 nan 8.290 nan 0.000 0.465 312 S N -0.675 115.065 115.700 0.067 0.000 2.512 312 S HA 0.435 5.013 4.470 0.178 0.000 0.216 312 S C 0.302 174.906 174.600 0.005 0.000 1.006 312 S CA -0.535 57.685 58.200 0.033 0.000 0.915 312 S CB 0.154 63.380 63.200 0.042 0.000 0.824 312 S HN 0.788 nan 8.310 nan 0.000 0.497 313 R N 0.891 121.409 120.500 0.030 0.000 2.740 313 R HA 0.726 5.173 4.340 0.178 0.000 0.273 313 R C -1.354 174.998 176.300 0.087 0.000 0.998 313 R CA -0.218 55.869 56.100 -0.022 0.000 0.900 313 R CB 2.199 32.347 30.300 -0.252 0.000 1.223 313 R HN 0.410 nan 8.270 nan 0.000 0.466 314 S N 0.719 116.474 115.700 0.092 0.000 2.615 314 S HA 0.443 5.020 4.470 0.178 0.000 0.268 314 S C -0.992 173.672 174.600 0.107 0.000 1.146 314 S CA -1.035 57.258 58.200 0.155 0.000 0.818 314 S CB 0.968 64.308 63.200 0.234 0.000 1.111 314 S HN 0.348 nan 8.310 nan 0.000 0.465 315 I N 2.513 123.137 120.570 0.089 0.000 2.371 315 I HA 0.629 4.907 4.170 0.178 0.000 0.290 315 I C 1.464 177.590 176.117 0.015 0.000 1.028 315 I CA 1.549 62.864 61.300 0.026 0.000 1.345 315 I CB -0.193 37.788 38.000 -0.031 0.000 1.407 315 I HN 1.400 nan 8.210 nan 0.000 0.501 316 G N 6.319 115.125 108.800 0.011 0.000 2.503 316 G HA2 -0.204 3.863 3.960 0.178 0.000 0.235 316 G HA3 -0.204 3.863 3.960 0.178 0.000 0.235 316 G C -0.163 174.779 174.900 0.070 0.000 1.179 316 G CA -0.176 44.934 45.100 0.017 0.000 0.944 316 G HN 0.647 nan 8.290 nan 0.000 0.580 317 D N 0.462 120.945 120.400 0.137 0.000 2.692 317 D HA -0.211 4.536 4.640 0.178 0.000 0.233 317 D C 1.808 178.178 176.300 0.116 0.000 1.172 317 D CA 1.393 55.528 54.000 0.226 0.000 0.636 317 D CB -0.584 40.315 40.800 0.164 0.000 1.028 317 D HN 0.975 nan 8.370 nan 0.000 0.419 318 R N 0.110 120.702 120.500 0.154 0.000 2.237 318 R HA -0.186 4.261 4.340 0.178 0.000 0.219 318 R C 2.263 178.616 176.300 0.088 0.000 1.080 318 R CA 1.337 57.486 56.100 0.081 0.000 0.995 318 R CB -0.868 29.467 30.300 0.057 0.000 0.875 318 R HN 0.587 nan 8.270 nan 0.000 0.462 319 Y N -0.146 120.149 120.300 -0.008 0.000 2.421 319 Y HA 0.108 4.813 4.550 0.259 0.000 0.292 319 Y C 1.495 177.376 175.900 -0.032 0.000 1.136 319 Y CA 0.390 58.472 58.100 -0.030 0.000 1.255 319 Y CB -0.114 38.321 38.460 -0.041 0.000 0.991 319 Y HN -0.063 nan 8.280 nan 0.000 0.552 320 L N 0.765 121.661 121.223 -0.544 0.000 2.667 320 L HA 0.210 4.657 4.340 0.178 0.000 0.232 320 L C 0.301 177.102 176.870 -0.115 0.000 1.138 320 L CA -0.112 54.501 54.840 -0.379 0.000 0.921 320 L CB -0.034 41.731 42.059 -0.491 0.000 1.180 320 L HN 0.033 nan 8.230 nan 0.000 0.487 321 K N 0.974 121.328 120.400 -0.077 0.000 2.295 321 K HA 0.118 4.545 4.320 0.178 0.000 0.270 321 K C -1.477 175.127 176.600 0.007 0.000 1.011 321 K CA -1.232 55.044 56.287 -0.019 0.000 0.953 321 K CB 0.597 33.092 32.500 -0.009 0.000 0.956 321 K HN -0.193 nan 8.250 nan 0.000 0.477 322 P HA 0.082 nan 4.420 nan 0.000 0.255 322 P C 0.419 177.732 177.300 0.021 0.000 1.248 322 P CA 0.286 63.398 63.100 0.020 0.000 0.807 322 P CB 0.515 32.229 31.700 0.022 0.000 1.150 323 S N -0.014 115.713 115.700 0.045 0.000 2.359 323 S HA -0.071 4.506 4.470 0.178 0.000 0.224 323 S C 1.056 175.652 174.600 -0.006 0.000 1.035 323 S CA 0.856 59.069 58.200 0.022 0.000 1.018 323 S CB -0.466 62.767 63.200 0.055 0.000 0.876 323 S HN 0.079 nan 8.310 nan 0.000 0.448 324 I N 2.852 123.416 120.570 -0.009 0.000 2.428 324 I HA 0.360 4.637 4.170 0.178 0.000 0.289 324 I C 0.184 176.290 176.117 -0.018 0.000 1.019 324 I CA -0.375 60.912 61.300 -0.021 0.000 1.351 324 I CB 0.331 38.311 38.000 -0.033 0.000 1.412 324 I HN 0.274 nan 8.210 nan 0.000 0.513 325 I N 5.151 125.704 120.570 -0.027 0.000 2.934 325 I HA 0.553 4.830 4.170 0.178 0.000 0.306 325 I C -2.374 173.723 176.117 -0.034 0.000 1.110 325 I CA -1.972 59.310 61.300 -0.029 0.000 1.019 325 I CB 2.944 40.925 38.000 -0.031 0.000 1.227 325 I HN 0.190 nan 8.210 nan 0.000 0.434 326 P HA 0.123 nan 4.420 nan 0.000 0.257 326 P C -0.503 176.768 177.300 -0.048 0.000 1.241 326 P CA 0.136 63.239 63.100 0.005 0.000 0.816 326 P CB -0.035 31.672 31.700 0.012 0.000 1.150 327 D N 3.901 124.210 120.400 -0.150 0.000 2.502 327 D HA 0.042 4.789 4.640 0.178 0.000 0.249 327 D C -1.892 174.278 176.300 -0.217 0.000 1.188 327 D CA -0.520 53.300 54.000 -0.300 0.000 0.890 327 D CB -0.228 40.563 40.800 -0.015 0.000 1.140 327 D HN 0.314 nan 8.370 nan 0.000 0.505 328 P HA 0.142 nan 4.420 nan 0.000 0.282 328 P C -0.461 176.863 177.300 0.040 0.000 1.249 328 P CA -0.485 62.468 63.100 -0.244 0.000 0.806 328 P CB 1.103 32.283 31.700 -0.868 0.000 0.984 329 E N 0.596 120.874 120.200 0.131 0.000 2.259 329 E HA 0.359 4.816 4.350 0.178 0.000 0.281 329 E C -0.577 176.059 176.600 0.060 0.000 1.027 329 E CA -0.727 55.756 56.400 0.137 0.000 0.838 329 E CB 1.009 30.812 29.700 0.172 0.000 1.066 329 E HN 0.191 nan 8.360 nan 0.000 0.401 330 V N 2.567 122.523 119.914 0.070 0.000 2.604 330 V HA 0.455 4.682 4.120 0.178 0.000 0.305 330 V C 0.090 176.224 176.094 0.068 0.000 1.043 330 V CA -0.742 61.598 62.300 0.067 0.000 0.888 330 V CB 1.774 33.660 31.823 0.105 0.000 0.995 330 V HN 0.878 nan 8.190 nan 0.000 0.429 331 T N 0.887 115.481 114.554 0.066 0.000 2.901 331 T HA 0.935 5.392 4.350 0.178 0.000 0.293 331 T C -0.650 174.036 174.700 -0.022 0.000 1.084 331 T CA -0.585 61.526 62.100 0.019 0.000 1.008 331 T CB 2.281 71.141 68.868 -0.012 0.000 1.170 331 T HN 1.350 nan 8.240 nan 0.000 0.509 332 A N 1.082 123.822 122.820 -0.133 0.000 2.455 332 A HA 0.807 5.234 4.320 0.178 0.000 0.300 332 A C -0.475 176.985 177.584 -0.207 0.000 1.040 332 A CA -0.678 51.133 52.037 -0.376 0.000 0.697 332 A CB 1.499 20.075 19.000 -0.707 0.000 1.265 332 A HN 1.916 nan 8.150 nan 0.000 0.407 333 V N -0.598 119.209 119.914 -0.177 0.000 2.823 333 V HA 0.646 4.873 4.120 0.178 0.000 0.312 333 V C -0.427 175.612 176.094 -0.092 0.000 1.072 333 V CA -1.198 61.046 62.300 -0.094 0.000 0.937 333 V CB 1.653 33.431 31.823 -0.076 0.000 1.013 333 V HN 0.800 nan 8.190 nan 0.000 0.430 334 K N 2.610 122.937 120.400 -0.122 0.000 2.298 334 K HA 0.424 4.851 4.320 0.178 0.000 0.280 334 K C -0.127 176.363 176.600 -0.184 0.000 1.032 334 K CA -0.387 55.733 56.287 -0.279 0.000 0.958 334 K CB 0.926 33.278 32.500 -0.247 0.000 0.978 334 K HN 0.644 nan 8.250 nan 0.000 0.472 335 R N 1.450 121.834 120.500 -0.193 0.000 2.491 335 R HA 0.155 4.603 4.340 0.178 0.000 0.283 335 R C 0.190 176.437 176.300 -0.088 0.000 1.072 335 R CA -0.404 55.638 56.100 -0.096 0.000 1.048 335 R CB 0.524 30.795 30.300 -0.049 0.000 0.983 335 R HN 0.424 nan 8.270 nan 0.000 0.450 336 V N -0.695 119.186 119.914 -0.056 0.000 3.074 336 V HA 0.304 4.531 4.120 0.178 0.000 0.314 336 V C 1.071 177.148 176.094 -0.027 0.000 1.117 336 V CA -1.049 61.225 62.300 -0.044 0.000 1.014 336 V CB 2.091 33.889 31.823 -0.042 0.000 1.057 336 V HN 0.848 nan 8.190 nan 0.000 0.438 337 K N -0.120 120.266 120.400 -0.022 0.000 2.147 337 K HA -0.129 4.298 4.320 0.178 0.000 0.205 337 K C 1.214 177.807 176.600 -0.012 0.000 1.049 337 K CA 2.175 58.454 56.287 -0.014 0.000 0.936 337 K CB -0.216 32.276 32.500 -0.013 0.000 0.722 337 K HN 0.734 nan 8.250 nan 0.000 0.446 338 E N 1.629 121.820 120.200 -0.014 0.000 2.409 338 E HA -0.034 4.423 4.350 0.178 0.000 0.198 338 E C -0.357 176.237 176.600 -0.009 0.000 1.024 338 E CA 0.510 56.903 56.400 -0.011 0.000 0.861 338 E CB -0.183 29.510 29.700 -0.013 0.000 0.788 338 E HN 0.325 nan 8.360 nan 0.000 0.521 339 D N 0.773 121.167 120.400 -0.011 0.000 2.458 339 D HA -0.041 4.706 4.640 0.178 0.000 0.243 339 D C 0.428 176.727 176.300 -0.002 0.000 1.146 339 D CA 0.416 54.411 54.000 -0.008 0.000 0.877 339 D CB 0.923 41.718 40.800 -0.008 0.000 1.176 339 D HN -0.002 nan 8.370 nan 0.000 0.461 340 D N 0.175 120.576 120.400 0.001 0.000 2.943 340 D HA 0.060 4.807 4.640 0.178 0.000 0.282 340 D C 0.529 176.833 176.300 0.007 0.000 1.148 340 D CA 0.630 54.634 54.000 0.006 0.000 1.006 340 D CB 0.636 41.442 40.800 0.009 0.000 1.168 340 D HN 0.582 nan 8.370 nan 0.000 0.450 341 C N -0.052 119.250 119.300 0.004 0.000 3.239 341 C HA 0.773 5.340 4.460 0.178 0.000 0.317 341 C C -1.125 173.858 174.990 -0.012 0.000 1.310 341 C CA -1.275 57.740 59.018 -0.005 0.000 1.371 341 C CB 0.826 28.566 27.740 0.000 0.000 1.714 341 C HN 0.221 nan 8.230 nan 0.000 0.473 342 L N 1.665 122.865 121.223 -0.039 0.000 2.329 342 L HA 0.850 5.297 4.340 0.178 0.000 0.279 342 L C -0.788 176.058 176.870 -0.040 0.000 1.014 342 L CA -0.762 54.050 54.840 -0.046 0.000 0.814 342 L CB 1.081 43.086 42.059 -0.089 0.000 1.257 342 L HN 0.772 nan 8.230 nan 0.000 0.424 343 I N 6.028 126.613 120.570 0.024 0.000 2.418 343 I HA 0.379 4.656 4.170 0.178 0.000 0.287 343 I C -0.914 175.287 176.117 0.140 0.000 1.008 343 I CA -0.498 60.852 61.300 0.083 0.000 1.104 343 I CB 1.556 39.662 38.000 0.176 0.000 1.264 343 I HN 0.417 nan 8.210 nan 0.000 0.438 344 L N 6.086 127.364 121.223 0.092 0.000 2.307 344 L HA 0.912 5.359 4.340 0.178 0.000 0.284 344 L C -0.094 176.875 176.870 0.165 0.000 1.023 344 L CA -0.523 54.399 54.840 0.137 0.000 0.810 344 L CB 1.680 43.756 42.059 0.027 0.000 1.231 344 L HN 0.719 nan 8.230 nan 0.000 0.423 345 A N 1.694 124.703 122.820 0.315 0.000 2.606 345 A HA 0.700 5.127 4.320 0.178 0.000 0.293 345 A C -0.364 177.370 177.584 0.249 0.000 1.082 345 A CA -0.493 51.617 52.037 0.121 0.000 0.685 345 A CB 1.872 20.681 19.000 -0.318 0.000 1.284 345 A HN 0.702 nan 8.150 nan 0.000 0.408 346 S N 0.103 115.845 115.700 0.069 0.000 2.634 346 S HA 0.344 4.921 4.470 0.178 0.000 0.261 346 S C 0.577 175.247 174.600 0.116 0.000 1.271 346 S CA 0.431 58.709 58.200 0.130 0.000 0.985 346 S CB 0.649 63.895 63.200 0.077 0.000 0.968 346 S HN 0.896 nan 8.310 nan 0.000 0.568 347 D N -0.334 120.184 120.400 0.196 0.000 2.371 347 D HA 0.035 4.782 4.640 0.178 0.000 0.221 347 D C 1.715 178.054 176.300 0.065 0.000 0.986 347 D CA 0.890 55.014 54.000 0.207 0.000 0.899 347 D CB -1.098 39.825 40.800 0.204 0.000 0.902 347 D HN 0.669 nan 8.370 nan 0.000 0.530 348 G N 0.527 109.331 108.800 0.007 0.000 2.450 348 G HA2 -0.215 3.852 3.960 0.178 0.000 0.220 348 G HA3 -0.215 3.852 3.960 0.178 0.000 0.220 348 G C 1.598 176.433 174.900 -0.109 0.000 1.130 348 G CA 1.110 46.191 45.100 -0.032 0.000 0.760 348 G HN 0.338 nan 8.290 nan 0.000 0.557 349 V N -0.739 119.020 119.914 -0.259 0.000 2.341 349 V HA -0.009 4.218 4.120 0.178 0.000 0.240 349 V C 2.344 178.240 176.094 -0.330 0.000 1.035 349 V CA 1.272 63.309 62.300 -0.438 0.000 1.033 349 V CB -0.813 30.494 31.823 -0.860 0.000 0.678 349 V HN 0.596 nan 8.190 nan 0.000 0.464 350 W N 0.479 121.789 121.300 0.017 0.000 2.387 350 W HA -0.138 4.628 4.660 0.177 0.000 0.272 350 W C 1.959 178.485 176.519 0.013 0.000 1.224 350 W CA 0.572 57.925 57.345 0.012 0.000 1.210 350 W CB -0.407 29.059 29.460 0.009 0.000 1.125 350 W HN 0.272 nan 8.180 nan 0.000 0.572 351 D N -0.249 120.257 120.400 0.176 0.000 2.312 351 D HA -0.096 4.651 4.640 0.178 0.000 0.211 351 D C 1.907 178.255 176.300 0.081 0.000 0.964 351 D CA 1.352 55.422 54.000 0.117 0.000 0.877 351 D CB -0.014 40.834 40.800 0.080 0.000 0.924 351 D HN 0.264 nan 8.370 nan 0.000 0.515 352 V N -2.371 117.580 119.914 0.061 0.000 3.337 352 V HA 0.392 4.619 4.120 0.178 0.000 0.307 352 V C 0.035 176.155 176.094 0.042 0.000 1.505 352 V CA -0.492 61.831 62.300 0.038 0.000 1.072 352 V CB -0.489 31.339 31.823 0.010 0.000 0.929 352 V HN 0.041 nan 8.190 nan 0.000 0.455 353 M N -0.054 119.593 119.600 0.079 0.000 2.562 353 M HA 0.680 5.267 4.480 0.178 0.000 0.281 353 M C -0.478 175.941 176.300 0.199 0.000 1.195 353 M CA 0.029 55.386 55.300 0.095 0.000 0.888 353 M CB 1.801 34.426 32.600 0.041 0.000 1.731 353 M HN 0.149 nan 8.290 nan 0.000 0.493 354 T N -2.198 112.457 114.554 0.169 0.000 2.788 354 T HA 0.315 4.772 4.350 0.178 0.000 0.280 354 T C 0.383 175.242 174.700 0.266 0.000 0.984 354 T CA -0.022 62.188 62.100 0.184 0.000 0.972 354 T CB 0.605 69.532 68.868 0.098 0.000 1.039 354 T HN 0.685 nan 8.240 nan 0.000 0.530 355 D N 0.401 120.899 120.400 0.164 0.000 2.117 355 D HA -0.071 4.676 4.640 0.178 0.000 0.197 355 D C 2.008 178.387 176.300 0.132 0.000 0.987 355 D CA 1.332 55.413 54.000 0.134 0.000 0.829 355 D CB -0.200 40.578 40.800 -0.038 0.000 0.961 355 D HN 0.666 nan 8.370 nan 0.000 0.460 356 E N 0.849 121.098 120.200 0.083 0.000 2.072 356 E HA -0.104 4.353 4.350 0.178 0.000 0.191 356 E C 2.037 178.680 176.600 0.073 0.000 0.985 356 E CA 0.721 57.158 56.400 0.061 0.000 0.801 356 E CB -0.123 29.600 29.700 0.039 0.000 0.750 356 E HN 0.402 nan 8.360 nan 0.000 0.452 357 E N 0.228 120.480 120.200 0.085 0.000 2.077 357 E HA -0.175 4.282 4.350 0.178 0.000 0.193 357 E C 2.044 178.690 176.600 0.077 0.000 0.989 357 E CA 0.977 57.420 56.400 0.072 0.000 0.800 357 E CB -0.167 29.575 29.700 0.070 0.000 0.746 357 E HN 0.266 nan 8.360 nan 0.000 0.452 358 A N 0.786 123.679 122.820 0.123 0.000 1.877 358 A HA -0.200 4.227 4.320 0.178 0.000 0.216 358 A C 2.438 180.079 177.584 0.095 0.000 1.186 358 A CA 1.258 53.361 52.037 0.110 0.000 0.620 358 A CB -0.893 18.242 19.000 0.226 0.000 0.822 358 A HN 0.361 nan 8.150 nan 0.000 0.443 359 c N -0.859 117.806 118.600 0.109 0.000 2.429 359 c HA -0.074 4.603 4.570 0.178 0.000 0.277 359 c C 2.687 176.805 174.090 0.046 0.000 1.262 359 c CA 1.153 57.526 56.329 0.072 0.000 1.733 359 c CB -1.101 41.446 42.510 0.062 0.000 2.010 359 c HN 0.797 nan 8.230 nan 0.000 0.483 360 E N 0.209 120.434 120.200 0.043 0.000 2.038 360 E HA -0.292 4.165 4.350 0.178 0.000 0.195 360 E C 2.044 178.656 176.600 0.021 0.000 1.000 360 E CA 1.601 58.018 56.400 0.029 0.000 0.803 360 E CB -0.221 29.495 29.700 0.028 0.000 0.750 360 E HN 0.400 nan 8.360 nan 0.000 0.448 361 M N 0.629 120.243 119.600 0.023 0.000 2.159 361 M HA -0.090 4.497 4.480 0.178 0.000 0.263 361 M C 2.060 178.362 176.300 0.003 0.000 1.063 361 M CA 1.791 57.099 55.300 0.012 0.000 1.110 361 M CB -0.511 32.104 32.600 0.025 0.000 1.374 361 M HN 0.301 nan 8.290 nan 0.000 0.411 362 A N -0.763 122.067 122.820 0.016 0.000 1.858 362 A HA -0.183 4.244 4.320 0.178 0.000 0.216 362 A C 2.255 179.845 177.584 0.010 0.000 1.190 362 A CA 1.893 53.937 52.037 0.013 0.000 0.617 362 A CB -0.537 18.477 19.000 0.024 0.000 0.827 362 A HN 0.384 nan 8.150 nan 0.000 0.443 363 R N 0.012 120.522 120.500 0.018 0.000 2.080 363 R HA -0.152 4.295 4.340 0.178 0.000 0.236 363 R C 2.335 178.648 176.300 0.022 0.000 1.137 363 R CA 2.052 58.165 56.100 0.022 0.000 0.943 363 R CB -0.375 29.938 30.300 0.021 0.000 0.846 363 R HN 0.708 nan 8.270 nan 0.000 0.431 364 K N 0.041 120.444 120.400 0.006 0.000 2.020 364 K HA -0.260 4.167 4.320 0.178 0.000 0.212 364 K C 2.161 178.751 176.600 -0.017 0.000 1.050 364 K CA 1.900 58.184 56.287 -0.006 0.000 0.929 364 K CB -0.163 32.324 32.500 -0.023 0.000 0.714 364 K HN -0.103 nan 8.250 nan 0.000 0.443 365 R N 1.144 121.613 120.500 -0.052 0.000 2.096 365 R HA 0.009 4.456 4.340 0.178 0.000 0.235 365 R C 2.075 178.377 176.300 0.004 0.000 1.127 365 R CA 1.549 57.592 56.100 -0.095 0.000 0.968 365 R CB -0.524 29.683 30.300 -0.155 0.000 0.861 365 R HN 0.452 nan 8.270 nan 0.000 0.440 366 I N -0.117 120.473 120.570 0.033 0.000 2.163 366 I HA -0.287 3.990 4.170 0.178 0.000 0.240 366 I C 2.047 178.312 176.117 0.247 0.000 1.081 366 I CA 1.243 62.603 61.300 0.101 0.000 1.353 366 I CB -0.327 37.731 38.000 0.095 0.000 1.054 366 I HN 0.136 nan 8.210 nan 0.000 0.407 367 L N 0.386 121.715 121.223 0.176 0.000 1.989 367 L HA -0.245 4.202 4.340 0.178 0.000 0.211 367 L C 2.574 179.548 176.870 0.174 0.000 1.071 367 L CA 1.476 56.424 54.840 0.179 0.000 0.749 367 L CB -0.717 41.393 42.059 0.085 0.000 0.890 367 L HN 0.272 nan 8.230 nan 0.000 0.431 368 L N -1.715 119.570 121.223 0.102 0.000 2.187 368 L HA -0.244 4.203 4.340 0.178 0.000 0.213 368 L C 2.398 179.309 176.870 0.068 0.000 1.100 368 L CA 1.393 56.265 54.840 0.053 0.000 0.765 368 L CB -0.538 41.517 42.059 -0.005 0.000 0.904 368 L HN 0.445 nan 8.230 nan 0.000 0.437 369 W N 0.529 121.788 121.300 -0.069 0.000 2.409 369 W HA -0.160 4.607 4.660 0.179 0.000 0.299 369 W C 2.337 178.781 176.519 -0.124 0.000 1.203 369 W CA 1.246 58.517 57.345 -0.124 0.000 1.298 369 W CB -0.155 29.189 29.460 -0.194 0.000 1.127 369 W HN 0.135 nan 8.180 nan 0.000 0.528 370 H N 0.295 119.567 119.070 0.337 0.000 2.567 370 H HA -0.085 4.578 4.556 0.178 0.000 0.276 370 H C 1.965 177.265 175.328 -0.046 0.000 1.016 370 H CA 1.098 57.267 56.048 0.202 0.000 1.186 370 H CB 0.130 30.029 29.762 0.229 0.000 1.351 370 H HN -0.056 nan 8.280 nan 0.000 0.605 371 K N 0.998 121.385 120.400 -0.021 0.000 1.995 371 K HA 0.024 4.451 4.320 0.178 0.000 0.207 371 K C 0.824 177.314 176.600 -0.184 0.000 1.041 371 K CA 0.890 57.132 56.287 -0.075 0.000 0.942 371 K CB -0.033 32.429 32.500 -0.062 0.000 0.731 371 K HN 0.287 nan 8.250 nan 0.000 0.439 391 K N 0.121 120.380 120.400 -0.235 0.000 3.430 391 K HA 0.741 5.168 4.320 0.178 0.000 0.275 391 K C -1.224 175.140 176.600 -0.393 0.000 0.982 391 K CA -0.095 55.879 56.287 -0.521 0.000 1.580 391 K CB 0.605 32.867 32.500 -0.397 0.000 3.291 391 K HN 0.050 nan 8.250 nan 0.000 0.986 392 D N -0.932 119.259 120.400 -0.347 0.000 2.115 392 D HA 0.196 4.943 4.640 0.178 0.000 0.161 392 D C -2.502 173.553 176.300 -0.409 0.000 1.181 392 D CA -0.725 53.088 54.000 -0.312 0.000 0.868 392 D CB 1.069 41.720 40.800 -0.249 0.000 2.440 392 D HN -0.013 nan 8.370 nan 0.000 0.502 393 P HA -0.092 nan 4.420 nan 0.000 0.216 393 P C 1.098 177.737 177.300 -1.103 0.000 1.150 393 P CA 1.500 64.201 63.100 -0.664 0.000 0.837 393 P CB 0.245 31.601 31.700 -0.573 0.000 0.786 394 A N 0.315 122.263 122.820 -1.453 0.000 1.845 394 A HA -0.089 4.338 4.320 0.178 0.000 0.215 394 A C 2.386 179.674 177.584 -0.494 0.000 1.195 394 A CA 2.251 53.600 52.037 -1.147 0.000 0.616 394 A CB -1.665 16.803 19.000 -0.887 0.000 0.832 394 A HN 0.187 nan 8.150 nan 0.000 0.443 395 A N -1.503 121.113 122.820 -0.340 0.000 1.972 395 A HA -0.104 4.323 4.320 0.178 0.000 0.219 395 A C 2.162 179.655 177.584 -0.152 0.000 1.169 395 A CA 2.215 54.150 52.037 -0.170 0.000 0.635 395 A CB -0.476 18.461 19.000 -0.104 0.000 0.810 395 A HN 0.521 nan 8.150 nan 0.000 0.446 396 M N -0.541 118.924 119.600 -0.226 0.000 2.099 396 M HA -0.068 4.519 4.480 0.178 0.000 0.262 396 M C 2.339 178.570 176.300 -0.116 0.000 1.067 396 M CA 2.000 57.192 55.300 -0.181 0.000 1.124 396 M CB -0.500 31.962 32.600 -0.230 0.000 1.353 396 M HN 0.363 nan 8.290 nan 0.000 0.410 397 S N -0.404 115.212 115.700 -0.140 0.000 2.382 397 S HA -0.097 4.480 4.470 0.178 0.000 0.228 397 S C 1.989 176.657 174.600 0.113 0.000 1.027 397 S CA 1.385 59.605 58.200 0.032 0.000 0.991 397 S CB -0.485 62.712 63.200 -0.005 0.000 0.823 397 S HN 0.602 nan 8.310 nan 0.000 0.469 398 A N 1.317 124.132 122.820 -0.008 0.000 1.877 398 A HA 0.150 4.577 4.320 0.178 0.000 0.216 398 A C 2.463 180.074 177.584 0.046 0.000 1.186 398 A CA 1.905 53.951 52.037 0.016 0.000 0.620 398 A CB -1.400 17.588 19.000 -0.021 0.000 0.822 398 A HN 0.731 nan 8.150 nan 0.000 0.443 399 A N -0.341 122.487 122.820 0.012 0.000 1.933 399 A HA -0.164 4.263 4.320 0.178 0.000 0.218 399 A C 1.929 179.511 177.584 -0.004 0.000 1.175 399 A CA 1.659 53.698 52.037 0.003 0.000 0.628 399 A CB -0.511 18.491 19.000 0.004 0.000 0.814 399 A HN 0.651 nan 8.150 nan 0.000 0.444 400 E N -1.338 118.866 120.200 0.006 0.000 2.047 400 E HA -0.197 4.261 4.350 0.178 0.000 0.191 400 E C 1.826 178.387 176.600 -0.065 0.000 0.987 400 E CA 1.528 57.898 56.400 -0.050 0.000 0.799 400 E CB -0.316 29.338 29.700 -0.077 0.000 0.752 400 E HN 0.821 nan 8.360 nan 0.000 0.449 401 Y N 0.875 121.147 120.300 -0.048 0.000 2.242 401 Y HA -0.152 4.505 4.550 0.178 0.000 0.291 401 Y C 2.239 178.110 175.900 -0.049 0.000 1.137 401 Y CA 0.621 58.699 58.100 -0.037 0.000 1.181 401 Y CB -0.085 38.363 38.460 -0.021 0.000 0.989 401 Y HN 0.006 nan 8.280 nan 0.000 0.527 402 L N -0.499 120.770 121.223 0.078 0.000 2.012 402 L HA -0.299 4.148 4.340 0.178 0.000 0.210 402 L C 2.695 179.525 176.870 -0.067 0.000 1.073 402 L CA 1.875 56.705 54.840 -0.018 0.000 0.748 402 L CB -0.791 41.230 42.059 -0.063 0.000 0.891 402 L HN 0.326 nan 8.230 nan 0.000 0.431 403 S N -0.384 115.273 115.700 -0.072 0.000 2.383 403 S HA -0.198 4.379 4.470 0.178 0.000 0.227 403 S C 1.946 176.498 174.600 -0.081 0.000 1.026 403 S CA 0.977 59.126 58.200 -0.086 0.000 0.981 403 S CB -0.224 62.929 63.200 -0.077 0.000 0.818 403 S HN 0.350 nan 8.310 nan 0.000 0.472 404 K N 0.438 120.782 120.400 -0.093 0.000 2.097 404 K HA 0.032 4.459 4.320 0.178 0.000 0.206 404 K C 2.098 178.664 176.600 -0.057 0.000 1.049 404 K CA 1.209 57.435 56.287 -0.102 0.000 0.933 404 K CB -0.441 31.947 32.500 -0.186 0.000 0.717 404 K HN 0.302 nan 8.250 nan 0.000 0.442 405 L N 1.243 122.447 121.223 -0.031 0.000 2.017 405 L HA -0.149 4.298 4.340 0.178 0.000 0.208 405 L C 2.223 179.075 176.870 -0.030 0.000 1.073 405 L CA 1.904 56.736 54.840 -0.013 0.000 0.745 405 L CB -0.814 41.247 42.059 0.003 0.000 0.894 405 L HN 0.137 nan 8.230 nan 0.000 0.432 406 A N -0.272 122.516 122.820 -0.053 0.000 1.908 406 A HA -0.205 4.222 4.320 0.178 0.000 0.218 406 A C 2.189 179.749 177.584 -0.040 0.000 1.181 406 A CA 2.026 54.028 52.037 -0.058 0.000 0.627 406 A CB -0.811 18.134 19.000 -0.093 0.000 0.818 406 A HN 0.452 nan 8.150 nan 0.000 0.445 407 I N 0.006 120.551 120.570 -0.043 0.000 2.179 407 I HA -0.275 4.002 4.170 0.178 0.000 0.242 407 I C 2.600 178.703 176.117 -0.024 0.000 1.088 407 I CA 1.734 63.014 61.300 -0.034 0.000 1.357 407 I CB -1.669 36.306 38.000 -0.041 0.000 1.051 407 I HN 0.497 nan 8.210 nan 0.000 0.409 408 Q N 0.131 119.917 119.800 -0.024 0.000 2.181 408 Q HA -0.155 4.292 4.340 0.178 0.000 0.205 408 Q C 1.882 177.877 176.000 -0.008 0.000 0.980 408 Q CA 1.149 56.944 55.803 -0.014 0.000 0.862 408 Q CB -0.178 28.554 28.738 -0.010 0.000 0.905 408 Q HN 0.460 nan 8.270 nan 0.000 0.429 409 R N -0.551 119.944 120.500 -0.008 0.000 2.335 409 R HA 0.076 4.523 4.340 0.178 0.000 0.223 409 R C 0.613 176.912 176.300 -0.001 0.000 0.940 409 R CA 0.517 56.616 56.100 -0.002 0.000 1.086 409 R CB 0.393 30.692 30.300 -0.001 0.000 1.073 409 R HN 0.395 nan 8.270 nan 0.000 0.504 410 G N 0.710 109.507 108.800 -0.004 0.000 2.141 410 G HA2 -0.288 3.779 3.960 0.178 0.000 0.231 410 G HA3 -0.288 3.779 3.960 0.178 0.000 0.231 410 G C 0.118 175.019 174.900 0.000 0.000 0.984 410 G CA 0.302 45.401 45.100 -0.001 0.000 0.660 410 G HN 0.335 nan 8.290 nan 0.000 0.525 411 S N 0.033 115.730 115.700 -0.005 0.000 2.544 411 S HA 0.375 4.952 4.470 0.178 0.000 0.290 411 S C 1.264 175.864 174.600 -0.001 0.000 1.276 411 S CA 0.741 58.939 58.200 -0.004 0.000 1.075 411 S CB 0.367 63.556 63.200 -0.018 0.000 0.849 411 S HN 0.416 nan 8.310 nan 0.000 0.494 412 K N 2.899 123.304 120.400 0.008 0.000 2.455 412 K HA 0.201 4.628 4.320 0.178 0.000 0.206 412 K C -0.370 176.241 176.600 0.018 0.000 1.027 412 K CA -0.334 55.960 56.287 0.012 0.000 1.113 412 K CB 0.346 32.855 32.500 0.016 0.000 0.850 412 K HN 0.526 nan 8.250 nan 0.000 0.503 413 D N 0.814 121.225 120.400 0.017 0.000 2.442 413 D HA 0.165 4.912 4.640 0.178 0.000 0.254 413 D C -0.545 175.768 176.300 0.023 0.000 1.069 413 D CA -0.702 53.315 54.000 0.028 0.000 1.017 413 D CB 0.861 41.682 40.800 0.035 0.000 1.172 413 D HN -0.039 nan 8.370 nan 0.000 0.561 414 N N -0.071 118.650 118.700 0.035 0.000 2.395 414 N HA 0.186 5.033 4.740 0.178 0.000 0.246 414 N C -0.466 175.056 175.510 0.020 0.000 1.246 414 N CA 0.266 53.336 53.050 0.033 0.000 0.879 414 N CB 0.809 39.327 38.487 0.051 0.000 1.098 414 N HN 0.281 nan 8.380 nan 0.000 0.444 415 I N 1.183 121.758 120.570 0.008 0.000 2.439 415 I HA 0.221 4.498 4.170 0.178 0.000 0.285 415 I C -0.664 175.452 176.117 -0.000 0.000 1.021 415 I CA -0.412 60.877 61.300 -0.017 0.000 1.091 415 I CB 1.638 39.612 38.000 -0.042 0.000 1.242 415 I HN 0.382 nan 8.210 nan 0.000 0.439 416 S N 5.110 120.808 115.700 -0.004 0.000 2.532 416 S HA 0.754 5.331 4.470 0.178 0.000 0.299 416 S C -0.654 173.947 174.600 0.002 0.000 1.105 416 S CA -0.631 57.589 58.200 0.033 0.000 1.018 416 S CB 2.387 65.622 63.200 0.057 0.000 1.021 416 S HN 0.297 nan 8.310 nan 0.000 0.483 417 V N 2.912 122.853 119.914 0.044 0.000 2.733 417 V HA 0.538 4.765 4.120 0.178 0.000 0.306 417 V C -0.876 175.283 176.094 0.109 0.000 1.084 417 V CA -0.738 61.574 62.300 0.020 0.000 0.905 417 V CB 1.954 33.756 31.823 -0.036 0.000 1.010 417 V HN 0.648 nan 8.190 nan 0.000 0.424 418 V N 4.783 124.745 119.914 0.080 0.000 2.448 418 V HA 0.581 4.808 4.120 0.178 0.000 0.295 418 V C -0.381 175.727 176.094 0.023 0.000 1.025 418 V CA -0.592 61.769 62.300 0.101 0.000 0.859 418 V CB 2.030 33.878 31.823 0.042 0.000 0.988 418 V HN 0.635 nan 8.190 nan 0.000 0.431 419 V N 5.631 125.567 119.914 0.037 0.000 2.409 419 V HA 0.490 4.717 4.120 0.178 0.000 0.291 419 V C -0.288 175.772 176.094 -0.056 0.000 1.020 419 V CA -0.595 61.694 62.300 -0.018 0.000 0.848 419 V CB 1.989 33.811 31.823 -0.003 0.000 0.990 419 V HN 0.602 nan 8.190 nan 0.000 0.430 420 V N 3.420 123.249 119.914 -0.142 0.000 2.384 420 V HA 0.346 4.573 4.120 0.178 0.000 0.287 420 V C -0.208 175.849 176.094 -0.061 0.000 1.020 420 V CA -0.601 61.599 62.300 -0.166 0.000 0.850 420 V CB 1.807 33.386 31.823 -0.408 0.000 0.987 420 V HN 0.893 nan 8.190 nan 0.000 0.436 421 D N 4.154 124.550 120.400 -0.006 0.000 2.338 421 D HA 0.213 4.960 4.640 0.178 0.000 0.255 421 D C 0.706 177.023 176.300 0.030 0.000 1.237 421 D CA 0.120 54.130 54.000 0.017 0.000 0.883 421 D CB 1.174 41.996 40.800 0.037 0.000 1.087 421 D HN 0.467 nan 8.370 nan 0.000 0.485 422 L N 3.076 124.310 121.223 0.019 0.000 2.592 422 L HA 0.114 4.561 4.340 0.178 0.000 0.227 422 L C 0.900 177.786 176.870 0.026 0.000 1.127 422 L CA 0.020 54.876 54.840 0.027 0.000 0.884 422 L CB -0.062 42.005 42.059 0.014 0.000 1.065 422 L HN 0.063 nan 8.230 nan 0.000 0.457 423 K N 1.996 122.407 120.400 0.018 0.000 2.349 423 K HA 0.254 4.681 4.320 0.178 0.000 0.289 423 K C -2.196 174.411 176.600 0.012 0.000 1.064 423 K CA -1.760 54.530 56.287 0.004 0.000 0.947 423 K CB 0.254 32.743 32.500 -0.019 0.000 1.007 423 K HN -0.145 nan 8.250 nan 0.000 0.478 424 P HA 0.021 nan 4.420 nan 0.000 0.262 424 P C 0.115 177.421 177.300 0.011 0.000 1.182 424 P CA 0.326 63.442 63.100 0.026 0.000 0.761 424 P CB 0.591 32.305 31.700 0.023 0.000 0.795 425 R N 0.000 120.515 120.500 0.025 0.000 2.786 425 R HA 0.000 4.447 4.340 0.178 0.000 0.208 425 R CA 0.000 56.110 56.100 0.017 0.000 0.921 425 R CB 0.000 30.304 30.300 0.007 0.000 0.687 425 R HN 0.000 nan 8.270 nan 0.000 0.535