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 2eav_1_B DATA FIRST_RESID 210 DATA SEQUENCE cPGIVPRSVW GARETHcPRM TLPAKYGIII HTAGRTcNIS DEcRLLVRDI DATA SEQUENCE QSFYIDRLKS cDIGYNFLVG QDGAIYEGVG WNVQGSSTPG YDDIALGITF DATA SEQUENCE MGTFTGIPPN AAALEAAQDL IQcAMVKGYL TPNYLLVGHS DVARTLSPGQ DATA SEQUENCE ALYNIISTWP HFKH 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 210 c HA 0.000 nan 4.570 nan 0.000 0.325 210 c C 0.000 174.073 174.090 -0.028 0.000 1.270 210 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 210 c CB 0.000 42.498 42.510 -0.019 0.000 2.134 211 P HA 0.386 nan 4.420 nan 0.000 0.273 211 P C 0.223 177.506 177.300 -0.028 0.000 1.250 211 P CA 0.239 63.312 63.100 -0.045 0.000 0.793 211 P CB 0.636 32.293 31.700 -0.072 0.000 1.011 212 G N 0.454 109.233 108.800 -0.035 0.000 2.442 212 G HA2 0.453 4.406 3.960 -0.012 0.000 0.249 212 G HA3 0.453 4.406 3.960 -0.012 0.000 0.249 212 G C -0.367 174.508 174.900 -0.041 0.000 1.263 212 G CA -0.425 44.660 45.100 -0.024 0.000 0.846 212 G HN 0.391 nan 8.290 nan 0.000 0.555 213 I N 2.354 122.922 120.570 -0.003 0.000 2.447 213 I HA 0.176 4.339 4.170 -0.012 0.000 0.287 213 I C 0.278 176.414 176.117 0.032 0.000 1.023 213 I CA -0.891 60.413 61.300 0.006 0.000 1.083 213 I CB 1.404 39.460 38.000 0.093 0.000 1.245 213 I HN 0.324 nan 8.210 nan 0.000 0.434 214 V N 8.814 128.720 119.914 -0.013 0.000 2.455 214 V HA 0.451 4.564 4.120 -0.012 0.000 0.273 214 V C -2.085 174.149 176.094 0.233 0.000 1.045 214 V CA -1.156 61.194 62.300 0.082 0.000 0.976 214 V CB 0.939 32.790 31.823 0.048 0.000 0.993 214 V HN 0.581 nan 8.190 nan 0.000 0.475 215 P HA 0.235 nan 4.420 nan 0.000 0.272 215 P C 0.358 177.671 177.300 0.022 0.000 1.230 215 P CA -0.256 62.918 63.100 0.123 0.000 0.788 215 P CB 0.853 32.583 31.700 0.051 0.000 0.949 216 R N 0.924 121.345 120.500 -0.132 0.000 2.139 216 R HA -0.149 4.183 4.340 -0.012 0.000 0.243 216 R C 2.420 178.217 176.300 -0.839 0.000 1.145 216 R CA 2.363 58.011 56.100 -0.752 0.000 0.976 216 R CB -0.814 29.196 30.300 -0.482 0.000 0.866 216 R HN 0.636 nan 8.270 nan 0.000 0.449 217 S N -0.127 115.346 115.700 -0.378 0.000 2.423 217 S HA -0.079 4.384 4.470 -0.012 0.000 0.231 217 S C 2.036 176.520 174.600 -0.193 0.000 1.014 217 S CA 1.145 59.191 58.200 -0.256 0.000 0.965 217 S CB -0.291 62.831 63.200 -0.130 0.000 0.785 217 S HN 0.069 nan 8.310 nan 0.000 0.495 218 V N 1.723 121.560 119.914 -0.129 0.000 2.379 218 V HA -0.042 4.070 4.120 -0.012 0.000 0.245 218 V C 2.427 178.575 176.094 0.090 0.000 1.044 218 V CA 1.505 63.816 62.300 0.019 0.000 1.036 218 V CB -0.923 30.973 31.823 0.122 0.000 0.664 218 V HN 0.886 nan 8.190 nan 0.000 0.453 219 W N 0.526 121.878 121.300 0.086 0.000 3.256 219 W HA 0.433 5.086 4.660 -0.013 0.000 0.269 219 W C 1.012 177.547 176.519 0.026 0.000 1.310 219 W CA 0.351 57.730 57.345 0.056 0.000 1.673 219 W CB -0.697 28.785 29.460 0.037 0.000 1.115 219 W HN 0.425 nan 8.180 nan 0.000 0.686 220 G N 1.550 110.214 108.800 -0.228 0.000 2.248 220 G HA2 -0.019 3.934 3.960 -0.012 0.000 0.252 220 G HA3 -0.019 3.934 3.960 -0.012 0.000 0.252 220 G C 0.345 175.059 174.900 -0.310 0.000 1.085 220 G CA -0.253 44.727 45.100 -0.199 0.000 0.845 220 G HN 0.665 nan 8.290 nan 0.000 0.494 221 A N 0.524 122.840 122.820 -0.841 0.000 2.498 221 A HA 0.604 4.916 4.320 -0.012 0.000 0.239 221 A C 1.147 178.579 177.584 -0.254 0.000 1.068 221 A CA 0.375 52.012 52.037 -0.667 0.000 0.766 221 A CB 0.221 18.617 19.000 -1.006 0.000 1.003 221 A HN 1.107 nan 8.150 nan 0.000 0.497 222 R N 2.843 123.294 120.500 -0.082 0.000 2.438 222 R HA 0.235 4.567 4.340 -0.012 0.000 0.287 222 R C -0.739 175.531 176.300 -0.050 0.000 1.077 222 R CA -0.591 55.482 56.100 -0.045 0.000 1.034 222 R CB 0.592 30.895 30.300 0.005 0.000 0.993 222 R HN 0.634 nan 8.270 nan 0.000 0.459 223 E N 1.983 122.153 120.200 -0.049 0.000 2.436 223 E HA 0.008 4.350 4.350 -0.012 0.000 0.262 223 E C 0.098 176.693 176.600 -0.008 0.000 1.063 223 E CA 0.750 57.128 56.400 -0.036 0.000 0.944 223 E CB 0.965 30.648 29.700 -0.029 0.000 0.950 223 E HN 0.824 nan 8.360 nan 0.000 0.444 224 T N -0.468 114.090 114.554 0.007 0.000 2.786 224 T HA 0.353 4.695 4.350 -0.012 0.000 0.316 224 T C -1.343 173.403 174.700 0.077 0.000 1.503 224 T CA -0.953 61.166 62.100 0.031 0.000 1.019 224 T CB 1.418 70.291 68.868 0.009 0.000 1.415 224 T HN 0.524 nan 8.240 nan 0.000 0.496 225 H N -0.155 118.901 119.070 -0.023 0.000 2.991 225 H HA 0.697 5.246 4.556 -0.012 0.000 0.304 225 H C -1.104 174.211 175.328 -0.022 0.000 1.040 225 H CA -0.596 55.439 56.048 -0.022 0.000 1.410 225 H CB 0.155 29.907 29.762 -0.017 0.000 1.529 225 H HN 0.995 nan 8.280 nan 0.000 0.509 226 c N 4.872 123.298 118.600 -0.290 0.000 2.595 226 c HA 0.473 5.036 4.570 -0.012 0.000 0.338 226 c C -2.078 171.835 174.090 -0.295 0.000 1.219 226 c CA -1.598 54.576 56.329 -0.257 0.000 1.811 226 c CB 1.634 44.061 42.510 -0.138 0.000 2.313 226 c HN 0.741 nan 8.230 nan 0.000 0.499 227 P HA 0.095 nan 4.420 nan 0.000 0.258 227 P C -0.099 177.132 177.300 -0.114 0.000 1.187 227 P CA 0.579 63.592 63.100 -0.145 0.000 0.767 227 P CB 0.183 31.828 31.700 -0.092 0.000 0.770 228 R N 2.730 123.170 120.500 -0.101 0.000 2.641 228 R HA 0.351 4.683 4.340 -0.012 0.000 0.269 228 R C 0.464 176.745 176.300 -0.032 0.000 1.074 228 R CA -0.347 55.716 56.100 -0.062 0.000 1.133 228 R CB 0.522 30.798 30.300 -0.039 0.000 1.029 228 R HN 0.497 nan 8.270 nan 0.000 0.488 229 M N 0.772 120.362 119.600 -0.016 0.000 2.367 229 M HA 0.183 4.656 4.480 -0.012 0.000 0.339 229 M C -0.579 175.737 176.300 0.026 0.000 1.177 229 M CA -0.167 55.139 55.300 0.009 0.000 1.068 229 M CB 1.762 34.375 32.600 0.023 0.000 1.602 229 M HN 0.419 nan 8.290 nan 0.000 0.457 230 T N 5.672 120.249 114.554 0.039 0.000 2.737 230 T HA 0.402 4.745 4.350 -0.012 0.000 0.296 230 T C -0.243 174.499 174.700 0.070 0.000 0.922 230 T CA -0.280 61.849 62.100 0.048 0.000 1.079 230 T CB -0.211 68.685 68.868 0.046 0.000 0.892 230 T HN 0.488 nan 8.240 nan 0.000 0.514 231 L N 5.982 127.249 121.223 0.073 0.000 2.334 231 L HA 0.530 4.863 4.340 -0.012 0.000 0.275 231 L C -1.477 175.450 176.870 0.096 0.000 1.036 231 L CA -2.149 52.752 54.840 0.102 0.000 0.807 231 L CB 0.971 43.101 42.059 0.118 0.000 1.231 231 L HN 0.435 nan 8.230 nan 0.000 0.438 232 P HA 0.304 nan 4.420 nan 0.000 0.276 232 P C -0.912 176.464 177.300 0.127 0.000 1.244 232 P CA -0.480 62.693 63.100 0.122 0.000 0.801 232 P CB 1.325 33.081 31.700 0.093 0.000 1.006 233 A N 2.357 125.270 122.820 0.154 0.000 2.304 233 A HA 0.273 4.586 4.320 -0.012 0.000 0.271 233 A C 1.208 178.904 177.584 0.187 0.000 1.091 233 A CA -0.359 51.786 52.037 0.180 0.000 0.812 233 A CB 0.331 19.459 19.000 0.212 0.000 1.056 233 A HN 0.476 nan 8.150 nan 0.000 0.489 234 K N -0.246 120.292 120.400 0.230 0.000 2.211 234 K HA 0.099 4.412 4.320 -0.012 0.000 0.201 234 K C -0.478 176.175 176.600 0.087 0.000 1.052 234 K CA 1.165 57.550 56.287 0.164 0.000 0.973 234 K CB -0.205 32.418 32.500 0.205 0.000 0.766 234 K HN 0.669 nan 8.250 nan 0.000 0.466 235 Y N -0.179 120.258 120.300 0.228 0.000 2.549 235 Y HA 0.575 5.121 4.550 -0.007 0.000 0.339 235 Y C 0.598 176.631 175.900 0.221 0.000 1.053 235 Y CA -1.321 56.918 58.100 0.231 0.000 1.105 235 Y CB 2.071 40.642 38.460 0.185 0.000 1.258 235 Y HN -0.040 nan 8.280 nan 0.000 0.478 236 G N 2.315 111.359 108.800 0.406 0.000 2.605 236 G HA2 0.624 4.576 3.960 -0.012 0.000 0.304 236 G HA3 0.624 4.576 3.960 -0.012 0.000 0.304 236 G C -1.288 173.788 174.900 0.293 0.000 1.333 236 G CA -0.479 44.807 45.100 0.311 0.000 0.973 236 G HN 0.511 nan 8.290 nan 0.000 0.507 237 I N 3.526 124.232 120.570 0.226 0.000 2.354 237 I HA 0.290 4.453 4.170 -0.012 0.000 0.292 237 I C -0.356 175.866 176.117 0.174 0.000 0.989 237 I CA -0.946 60.453 61.300 0.165 0.000 1.188 237 I CB 1.905 39.942 38.000 0.061 0.000 1.342 237 I HN 0.139 nan 8.210 nan 0.000 0.457 238 I N 7.480 128.164 120.570 0.191 0.000 2.342 238 I HA 0.425 4.587 4.170 -0.012 0.000 0.291 238 I C 0.219 176.463 176.117 0.212 0.000 1.010 238 I CA -0.122 61.306 61.300 0.214 0.000 1.308 238 I CB 0.584 38.685 38.000 0.167 0.000 1.400 238 I HN 0.434 nan 8.210 nan 0.000 0.488 239 I N 5.946 126.656 120.570 0.233 0.000 3.042 239 I HA 0.414 4.577 4.170 -0.012 0.000 0.310 239 I C -0.506 175.813 176.117 0.336 0.000 1.117 239 I CA -0.839 60.624 61.300 0.272 0.000 1.003 239 I CB 2.902 41.053 38.000 0.252 0.000 1.228 239 I HN 0.653 nan 8.210 nan 0.000 0.443 240 H N -1.199 118.005 119.070 0.222 0.000 2.679 240 H HA 0.297 4.846 4.556 -0.012 0.000 0.360 240 H C 0.265 175.677 175.328 0.141 0.000 1.105 240 H CA -0.560 55.624 56.048 0.226 0.000 1.196 240 H CB 1.759 31.713 29.762 0.320 0.000 1.636 240 H HN 0.683 nan 8.280 nan 0.000 0.531 241 T N 0.539 115.131 114.554 0.062 0.000 2.897 241 T HA -0.104 4.239 4.350 -0.012 0.000 0.271 241 T C 1.551 176.157 174.700 -0.158 0.000 1.084 241 T CA 0.703 62.785 62.100 -0.030 0.000 1.123 241 T CB -0.576 68.260 68.868 -0.053 0.000 0.865 241 T HN 1.388 nan 8.240 nan 0.000 0.496 242 A N -0.116 122.426 122.820 -0.463 0.000 2.872 242 A HA 0.100 4.413 4.320 -0.012 0.000 0.273 242 A C 0.920 178.330 177.584 -0.289 0.000 1.442 242 A CA 1.204 52.877 52.037 -0.607 0.000 0.801 242 A CB -2.005 16.699 19.000 -0.493 0.000 1.031 242 A HN 1.324 nan 8.150 nan 0.000 0.582 243 G N -0.840 107.824 108.800 -0.227 0.000 3.264 243 G HA2 0.659 4.612 3.960 -0.012 0.000 0.168 243 G HA3 0.659 4.612 3.960 -0.012 0.000 0.168 243 G C -0.051 174.748 174.900 -0.169 0.000 1.145 243 G CA -0.252 44.742 45.100 -0.178 0.000 0.855 243 G HN 1.220 nan 8.290 nan 0.000 0.629 244 R N -0.453 119.965 120.500 -0.136 0.000 2.459 244 R HA 0.551 4.883 4.340 -0.012 0.000 0.281 244 R C -0.337 175.898 176.300 -0.107 0.000 1.050 244 R CA -0.139 55.888 56.100 -0.122 0.000 1.055 244 R CB 0.746 30.989 30.300 -0.095 0.000 1.045 244 R HN 0.484 nan 8.270 nan 0.000 0.495 245 T N -0.677 113.810 114.554 -0.112 0.000 2.845 245 T HA 0.417 4.759 4.350 -0.012 0.000 0.288 245 T C 0.424 175.116 174.700 -0.014 0.000 0.980 245 T CA -0.947 61.117 62.100 -0.060 0.000 1.071 245 T CB 0.659 69.465 68.868 -0.104 0.000 0.941 245 T HN 0.797 nan 8.240 nan 0.000 0.487 246 c N 2.935 121.551 118.600 0.026 0.000 2.351 246 c HA 0.618 5.181 4.570 -0.012 0.000 0.326 246 c C 0.949 175.077 174.090 0.064 0.000 1.272 246 c CA -0.857 55.486 56.329 0.025 0.000 1.650 246 c CB -0.456 42.054 42.510 0.000 0.000 2.257 246 c HN 1.020 nan 8.230 nan 0.000 0.505 247 N N 1.400 120.132 118.700 0.054 0.000 2.294 247 N HA 0.197 4.929 4.740 -0.012 0.000 0.186 247 N C 0.289 175.839 175.510 0.067 0.000 1.107 247 N CA 0.005 53.096 53.050 0.068 0.000 0.884 247 N CB 0.362 38.881 38.487 0.054 0.000 1.030 247 N HN 0.832 nan 8.380 nan 0.000 0.482 248 I N -1.969 118.637 120.570 0.059 0.000 2.646 248 I HA 0.373 4.535 4.170 -0.012 0.000 0.299 248 I C 1.174 177.337 176.117 0.077 0.000 1.036 248 I CA -0.540 60.797 61.300 0.062 0.000 1.074 248 I CB 1.543 39.570 38.000 0.046 0.000 1.258 248 I HN -0.198 nan 8.210 nan 0.000 0.430 249 S N 2.925 118.686 115.700 0.102 0.000 2.374 249 S HA -0.251 4.212 4.470 -0.012 0.000 0.227 249 S C 1.376 176.035 174.600 0.098 0.000 1.037 249 S CA 2.233 60.520 58.200 0.145 0.000 1.024 249 S CB -0.489 62.807 63.200 0.161 0.000 0.861 249 S HN 0.906 nan 8.310 nan 0.000 0.456 250 D N 0.357 120.798 120.400 0.069 0.000 2.263 250 D HA -0.119 4.513 4.640 -0.012 0.000 0.208 250 D C 1.721 178.036 176.300 0.024 0.000 0.971 250 D CA 1.186 55.216 54.000 0.050 0.000 0.867 250 D CB -0.529 40.296 40.800 0.041 0.000 0.929 250 D HN 0.642 nan 8.370 nan 0.000 0.492 251 E N -0.653 119.557 120.200 0.017 0.000 2.099 251 E HA -0.023 4.320 4.350 -0.012 0.000 0.191 251 E C 1.767 178.336 176.600 -0.050 0.000 0.962 251 E CA 0.434 56.829 56.400 -0.009 0.000 0.826 251 E CB 0.021 29.722 29.700 0.001 0.000 0.788 251 E HN 0.271 nan 8.360 nan 0.000 0.461 252 c N 1.008 119.577 118.600 -0.051 0.000 2.432 252 c HA -0.045 4.517 4.570 -0.012 0.000 0.277 252 c C 2.713 176.562 174.090 -0.401 0.000 1.249 252 c CA 0.490 56.718 56.329 -0.169 0.000 1.725 252 c CB -1.011 41.473 42.510 -0.043 0.000 2.028 252 c HN 0.432 nan 8.230 nan 0.000 0.477 253 R N 0.377 120.688 120.500 -0.315 0.000 2.094 253 R HA -0.192 4.140 4.340 -0.012 0.000 0.239 253 R C 2.129 178.320 176.300 -0.181 0.000 1.137 253 R CA 1.751 57.669 56.100 -0.304 0.000 0.943 253 R CB -0.919 29.404 30.300 0.039 0.000 0.850 253 R HN 0.526 nan 8.270 nan 0.000 0.433 254 L N 1.292 122.465 121.223 -0.082 0.000 2.013 254 L HA -0.182 4.151 4.340 -0.012 0.000 0.212 254 L C 2.089 178.909 176.870 -0.084 0.000 1.073 254 L CA 1.660 56.477 54.840 -0.037 0.000 0.753 254 L CB -0.777 41.271 42.059 -0.018 0.000 0.890 254 L HN 0.203 nan 8.230 nan 0.000 0.432 255 L N -1.013 120.125 121.223 -0.142 0.000 1.990 255 L HA -0.243 4.089 4.340 -0.012 0.000 0.213 255 L C 2.498 179.246 176.870 -0.204 0.000 1.072 255 L CA 2.100 56.849 54.840 -0.152 0.000 0.755 255 L CB -0.347 41.613 42.059 -0.164 0.000 0.889 255 L HN 0.239 nan 8.230 nan 0.000 0.432 256 V N -0.094 119.589 119.914 -0.385 0.000 2.380 256 V HA -0.324 3.788 4.120 -0.012 0.000 0.251 256 V C 2.663 178.528 176.094 -0.382 0.000 1.063 256 V CA 1.853 63.809 62.300 -0.573 0.000 1.055 256 V CB -0.738 30.374 31.823 -1.184 0.000 0.657 256 V HN 0.462 nan 8.190 nan 0.000 0.455 257 R N -0.245 120.185 120.500 -0.118 0.000 2.081 257 R HA -0.156 4.176 4.340 -0.012 0.000 0.235 257 R C 2.128 178.502 176.300 0.124 0.000 1.131 257 R CA 1.822 58.023 56.100 0.168 0.000 0.960 257 R CB -0.425 30.000 30.300 0.208 0.000 0.856 257 R HN 0.547 nan 8.270 nan 0.000 0.436 258 D N 0.669 121.102 120.400 0.055 0.000 2.104 258 D HA -0.163 4.470 4.640 -0.012 0.000 0.194 258 D C 1.914 178.301 176.300 0.144 0.000 0.994 258 D CA 0.976 55.023 54.000 0.078 0.000 0.830 258 D CB -0.237 40.574 40.800 0.019 0.000 0.959 258 D HN 0.094 nan 8.370 nan 0.000 0.452 259 I N 0.991 121.627 120.570 0.110 0.000 2.151 259 I HA -0.286 3.877 4.170 -0.012 0.000 0.243 259 I C 2.449 178.798 176.117 0.388 0.000 1.080 259 I CA 1.297 62.746 61.300 0.249 0.000 1.339 259 I CB -1.198 36.919 38.000 0.194 0.000 1.039 259 I HN 0.188 nan 8.210 nan 0.000 0.409 260 Q N 0.695 120.652 119.800 0.260 0.000 2.061 260 Q HA -0.192 4.141 4.340 -0.012 0.000 0.204 260 Q C 2.408 178.563 176.000 0.259 0.000 0.984 260 Q CA 2.471 58.447 55.803 0.287 0.000 0.846 260 Q CB 0.115 29.060 28.738 0.344 0.000 0.902 260 Q HN 0.427 nan 8.270 nan 0.000 0.421 261 S N 0.365 116.196 115.700 0.218 0.000 2.368 261 S HA -0.146 4.317 4.470 -0.012 0.000 0.225 261 S C 1.427 176.116 174.600 0.148 0.000 1.030 261 S CA 1.155 59.449 58.200 0.158 0.000 0.999 261 S CB -0.496 62.785 63.200 0.135 0.000 0.844 261 S HN 0.486 nan 8.310 nan 0.000 0.459 262 F N 1.292 121.274 119.950 0.052 0.000 2.126 262 F HA -0.183 4.336 4.527 -0.013 0.000 0.299 262 F C 1.932 177.694 175.800 -0.063 0.000 1.096 262 F CA 1.305 59.291 58.000 -0.024 0.000 1.255 262 F CB -0.562 38.398 39.000 -0.066 0.000 0.997 262 F HN 0.168 nan 8.300 nan 0.000 0.479 263 Y N 0.099 120.360 120.300 -0.064 0.000 2.200 263 Y HA -0.138 4.404 4.550 -0.012 0.000 0.290 263 Y C 2.388 178.194 175.900 -0.156 0.000 1.137 263 Y CA 2.029 60.033 58.100 -0.161 0.000 1.163 263 Y CB -0.429 38.016 38.460 -0.025 0.000 0.988 263 Y HN 0.042 nan 8.280 nan 0.000 0.518 264 I N -0.742 119.878 120.570 0.084 0.000 2.235 264 I HA -0.236 3.926 4.170 -0.012 0.000 0.241 264 I C 1.821 177.921 176.117 -0.029 0.000 1.085 264 I CA 1.173 62.492 61.300 0.032 0.000 1.378 264 I CB -0.336 37.698 38.000 0.057 0.000 1.076 264 I HN 0.129 nan 8.210 nan 0.000 0.415 265 D N 0.877 121.257 120.400 -0.034 0.000 2.077 265 D HA -0.122 4.510 4.640 -0.012 0.000 0.193 265 D C 2.374 178.606 176.300 -0.114 0.000 0.989 265 D CA 1.265 55.235 54.000 -0.050 0.000 0.831 265 D CB -0.252 40.543 40.800 -0.010 0.000 0.979 265 D HN 0.179 nan 8.370 nan 0.000 0.449 266 R N 0.245 120.608 120.500 -0.228 0.000 2.057 266 R HA 0.135 4.467 4.340 -0.012 0.000 0.224 266 R C 2.415 178.514 176.300 -0.336 0.000 1.136 266 R CA 0.333 56.252 56.100 -0.302 0.000 0.968 266 R CB -0.649 29.383 30.300 -0.447 0.000 0.863 266 R HN 0.261 nan 8.270 nan 0.000 0.433 267 L N 1.701 122.637 121.223 -0.477 0.000 2.599 267 L HA 0.080 4.413 4.340 -0.012 0.000 0.230 267 L C 0.121 176.897 176.870 -0.156 0.000 1.141 267 L CA 0.060 54.700 54.840 -0.334 0.000 0.877 267 L CB -0.283 41.513 42.059 -0.438 0.000 1.009 267 L HN 0.019 nan 8.230 nan 0.000 0.447 268 K N -0.072 120.252 120.400 -0.126 0.000 2.975 268 K HA -0.189 4.123 4.320 -0.012 0.000 0.257 268 K C 0.498 177.080 176.600 -0.030 0.000 1.005 268 K CA 0.579 56.828 56.287 -0.062 0.000 0.738 268 K CB -1.997 30.471 32.500 -0.053 0.000 1.236 268 K HN 0.381 nan 8.250 nan 0.000 0.483 269 S N -0.970 114.726 115.700 -0.007 0.000 2.632 269 S HA 0.192 4.654 4.470 -0.012 0.000 0.267 269 S C 1.678 176.288 174.600 0.016 0.000 1.276 269 S CA -0.137 58.081 58.200 0.030 0.000 0.998 269 S CB 1.295 64.573 63.200 0.130 0.000 0.953 269 S HN 0.444 nan 8.310 nan 0.000 0.547 270 c N 1.698 120.294 118.600 -0.007 0.000 2.429 270 c HA 0.113 4.676 4.570 -0.012 0.000 0.277 270 c C 0.774 174.855 174.090 -0.015 0.000 1.262 270 c CA 1.060 57.379 56.329 -0.018 0.000 1.733 270 c CB -1.000 41.484 42.510 -0.043 0.000 2.010 270 c HN 0.894 nan 8.230 nan 0.000 0.483 271 D N -2.265 118.113 120.400 -0.036 0.000 2.713 271 D HA 0.224 4.857 4.640 -0.012 0.000 0.306 271 D C -1.024 175.201 176.300 -0.124 0.000 1.299 271 D CA -0.559 53.419 54.000 -0.035 0.000 0.823 271 D CB 0.575 41.344 40.800 -0.052 0.000 1.353 271 D HN -0.013 nan 8.370 nan 0.000 0.447 272 I N 1.487 122.001 120.570 -0.093 0.000 2.919 272 I HA 0.063 4.226 4.170 -0.012 0.000 0.303 272 I C 1.473 177.162 176.117 -0.714 0.000 1.221 272 I CA 1.100 62.239 61.300 -0.269 0.000 1.444 272 I CB 0.750 38.737 38.000 -0.022 0.000 1.331 272 I HN 0.606 nan 8.210 nan 0.000 0.572 273 G N 7.354 115.140 108.800 -1.689 0.000 2.848 273 G HA2 -0.117 3.835 3.960 -0.012 0.000 0.208 273 G HA3 -0.117 3.835 3.960 -0.012 0.000 0.208 273 G C 0.042 174.369 174.900 -0.954 0.000 1.152 273 G CA 0.151 44.363 45.100 -1.479 0.000 0.789 273 G HN 0.617 nan 8.290 nan 0.000 0.531 274 Y N -1.315 118.781 120.300 -0.340 0.000 2.468 274 Y HA 0.338 4.880 4.550 -0.013 0.000 0.342 274 Y C 1.055 176.795 175.900 -0.268 0.000 1.021 274 Y CA -1.044 56.930 58.100 -0.211 0.000 1.079 274 Y CB 1.591 39.976 38.460 -0.126 0.000 1.226 274 Y HN -0.092 nan 8.280 nan 0.000 0.460 275 N N 0.843 119.481 118.700 -0.104 0.000 2.171 275 N HA 0.011 4.744 4.740 -0.012 0.000 0.184 275 N C -1.064 173.903 175.510 -0.905 0.000 1.021 275 N CA 1.144 53.926 53.050 -0.446 0.000 0.854 275 N CB 0.156 38.494 38.487 -0.247 0.000 0.994 275 N HN 0.355 nan 8.380 nan 0.000 0.426 276 F N -0.805 119.074 119.950 -0.118 0.000 2.626 276 F HA 0.516 5.035 4.527 -0.013 0.000 0.311 276 F C -1.319 174.395 175.800 -0.143 0.000 1.088 276 F CA -1.117 56.787 58.000 -0.160 0.000 0.949 276 F CB 1.497 40.338 39.000 -0.264 0.000 1.322 276 F HN -0.328 nan 8.300 nan 0.000 0.461 277 L N 2.349 123.612 121.223 0.065 0.000 2.436 277 L HA 0.752 5.085 4.340 -0.012 0.000 0.268 277 L C -1.022 175.854 176.870 0.011 0.000 0.974 277 L CA -0.677 54.134 54.840 -0.049 0.000 0.826 277 L CB 1.938 43.933 42.059 -0.107 0.000 1.291 277 L HN 0.280 nan 8.230 nan 0.000 0.406 278 V N 1.362 121.209 119.914 -0.111 0.000 2.448 278 V HA 0.866 4.979 4.120 -0.012 0.000 0.295 278 V C 0.507 176.636 176.094 0.058 0.000 1.025 278 V CA -0.511 61.732 62.300 -0.095 0.000 0.859 278 V CB 1.428 33.013 31.823 -0.396 0.000 0.988 278 V HN 0.850 nan 8.190 nan 0.000 0.431 279 G N 2.124 111.023 108.800 0.165 0.000 2.491 279 G HA2 0.412 4.365 3.960 -0.012 0.000 0.327 279 G HA3 0.412 4.365 3.960 -0.012 0.000 0.327 279 G C 0.226 175.240 174.900 0.190 0.000 1.189 279 G CA -0.387 44.833 45.100 0.200 0.000 0.956 279 G HN 0.605 nan 8.290 nan 0.000 0.491 280 Q N -0.227 119.693 119.800 0.200 0.000 2.436 280 Q HA -0.086 4.247 4.340 -0.012 0.000 0.209 280 Q C 1.338 177.413 176.000 0.126 0.000 0.965 280 Q CA 1.045 56.956 55.803 0.179 0.000 0.910 280 Q CB 0.179 29.030 28.738 0.190 0.000 0.980 280 Q HN 0.766 nan 8.270 nan 0.000 0.491 281 D N -0.242 120.232 120.400 0.124 0.000 2.378 281 D HA -0.029 4.603 4.640 -0.012 0.000 0.227 281 D C 0.998 177.340 176.300 0.070 0.000 1.012 281 D CA 0.839 54.898 54.000 0.098 0.000 0.905 281 D CB -0.412 40.461 40.800 0.122 0.000 0.895 281 D HN 0.232 nan 8.370 nan 0.000 0.532 282 G N -0.452 108.390 108.800 0.071 0.000 2.225 282 G HA2 -0.026 3.927 3.960 -0.012 0.000 0.264 282 G HA3 -0.026 3.927 3.960 -0.012 0.000 0.264 282 G C 0.176 175.062 174.900 -0.023 0.000 1.060 282 G CA 0.114 45.232 45.100 0.030 0.000 0.833 282 G HN 0.867 nan 8.290 nan 0.000 0.498 283 A N -0.324 122.475 122.820 -0.036 0.000 2.342 283 A HA 0.851 5.164 4.320 -0.012 0.000 0.323 283 A C 0.080 177.482 177.584 -0.302 0.000 1.125 283 A CA -0.705 51.200 52.037 -0.219 0.000 0.785 283 A CB 1.171 19.983 19.000 -0.313 0.000 1.221 283 A HN 0.668 nan 8.150 nan 0.000 0.463 284 I N 1.922 122.273 120.570 -0.365 0.000 2.359 284 I HA 0.355 4.518 4.170 -0.012 0.000 0.294 284 I C -1.136 174.761 176.117 -0.367 0.000 0.987 284 I CA -0.320 60.829 61.300 -0.252 0.000 1.225 284 I CB 1.123 39.012 38.000 -0.186 0.000 1.366 284 I HN 0.639 nan 8.210 nan 0.000 0.466 285 Y N 3.594 123.906 120.300 0.020 0.000 2.409 285 Y HA 0.278 4.821 4.550 -0.012 0.000 0.343 285 Y C 0.233 176.209 175.900 0.127 0.000 0.973 285 Y CA -0.849 57.275 58.100 0.039 0.000 1.064 285 Y CB 1.563 39.906 38.460 -0.196 0.000 1.207 285 Y HN 0.482 nan 8.280 nan 0.000 0.452 286 E N 1.859 122.297 120.200 0.396 0.000 2.257 286 E HA 0.314 4.657 4.350 -0.012 0.000 0.278 286 E C 0.276 176.985 176.600 0.182 0.000 1.049 286 E CA 0.072 56.591 56.400 0.198 0.000 0.876 286 E CB 0.676 30.498 29.700 0.203 0.000 1.035 286 E HN 0.931 nan 8.360 nan 0.000 0.419 287 G N 2.912 111.598 108.800 -0.191 0.000 2.672 287 G HA2 -0.061 3.891 3.960 -0.012 0.000 0.200 287 G HA3 -0.061 3.891 3.960 -0.012 0.000 0.200 287 G C 0.950 175.794 174.900 -0.093 0.000 1.819 287 G CA 0.444 45.495 45.100 -0.083 0.000 0.902 287 G HN 0.573 nan 8.290 nan 0.000 0.512 288 V N -1.247 118.511 119.914 -0.260 0.000 3.608 288 V HA 0.532 4.645 4.120 -0.012 0.000 0.269 288 V C 1.262 177.164 176.094 -0.320 0.000 1.245 288 V CA 0.281 62.449 62.300 -0.220 0.000 1.138 288 V CB -1.087 30.616 31.823 -0.199 0.000 0.841 288 V HN 1.671 nan 8.190 nan 0.000 0.451 289 G N -0.319 108.097 108.800 -0.639 0.000 2.828 289 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.463 289 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.463 289 G C -0.159 174.438 174.900 -0.505 0.000 1.394 289 G CA 0.050 44.707 45.100 -0.737 0.000 0.862 289 G HN 0.400 nan 8.290 nan 0.000 0.540 290 W N -0.167 121.065 121.300 -0.112 0.000 2.363 290 W HA -0.009 4.644 4.660 -0.012 0.000 0.296 290 W C 2.446 178.828 176.519 -0.228 0.000 1.212 290 W CA 0.936 58.176 57.345 -0.175 0.000 1.260 290 W CB -0.133 28.984 29.460 -0.571 0.000 1.131 290 W HN 0.496 nan 8.180 nan 0.000 0.530 291 N N -0.045 118.673 118.700 0.031 0.000 2.398 291 N HA 0.034 4.766 4.740 -0.012 0.000 0.188 291 N C -0.318 175.173 175.510 -0.032 0.000 1.122 291 N CA 0.587 53.632 53.050 -0.008 0.000 0.866 291 N CB 0.460 38.948 38.487 0.002 0.000 0.970 291 N HN -0.058 nan 8.380 nan 0.000 0.462 292 V N 1.325 121.200 119.914 -0.065 0.000 2.604 292 V HA 0.198 4.310 4.120 -0.012 0.000 0.305 292 V C 0.203 176.245 176.094 -0.086 0.000 1.043 292 V CA -0.978 61.271 62.300 -0.084 0.000 0.888 292 V CB 2.464 34.221 31.823 -0.109 0.000 0.995 292 V HN 0.000 nan 8.190 nan 0.000 0.429 293 Q N 1.811 121.569 119.800 -0.070 0.000 2.315 293 Q HA 0.289 4.622 4.340 -0.012 0.000 0.289 293 Q C 0.794 176.734 176.000 -0.099 0.000 1.044 293 Q CA 0.568 56.335 55.803 -0.060 0.000 0.920 293 Q CB 0.938 29.648 28.738 -0.047 0.000 1.214 293 Q HN 0.986 nan 8.270 nan 0.000 0.392 294 G N 0.551 109.293 108.800 -0.097 0.000 2.508 294 G HA2 0.301 4.254 3.960 -0.012 0.000 0.278 294 G HA3 0.301 4.254 3.960 -0.012 0.000 0.278 294 G C -0.245 174.558 174.900 -0.161 0.000 1.389 294 G CA -0.111 44.891 45.100 -0.163 0.000 1.050 294 G HN 0.661 nan 8.290 nan 0.000 0.522 295 S N -2.337 113.222 115.700 -0.234 0.000 2.607 295 S HA 0.284 4.747 4.470 -0.012 0.000 0.196 295 S C 0.392 174.904 174.600 -0.147 0.000 0.911 295 S CA 0.386 58.495 58.200 -0.151 0.000 1.133 295 S CB 0.286 63.408 63.200 -0.130 0.000 1.612 295 S HN 1.071 nan 8.310 nan 0.000 0.437 296 S N -0.168 115.436 115.700 -0.161 0.000 2.549 296 S HA 0.284 4.747 4.470 -0.012 0.000 0.225 296 S C 0.338 174.917 174.600 -0.035 0.000 1.039 296 S CA -0.095 58.026 58.200 -0.132 0.000 0.942 296 S CB 0.328 63.354 63.200 -0.289 0.000 0.881 296 S HN 0.425 nan 8.310 nan 0.000 0.503 297 T N 4.474 119.021 114.554 -0.012 0.000 3.150 297 T HA 0.433 4.776 4.350 -0.012 0.000 0.383 297 T C -3.133 171.657 174.700 0.149 0.000 1.313 297 T CA -1.287 60.864 62.100 0.085 0.000 1.235 297 T CB 1.258 70.137 68.868 0.018 0.000 1.088 297 T HN 0.012 nan 8.240 nan 0.000 0.556 298 P HA 0.247 nan 4.420 nan 0.000 0.258 298 P C 1.118 178.496 177.300 0.130 0.000 1.187 298 P CA 1.176 64.341 63.100 0.108 0.000 0.767 298 P CB 0.241 31.999 31.700 0.097 0.000 0.770 299 G N 2.228 111.064 108.800 0.060 0.000 2.316 299 G HA2 -0.277 3.675 3.960 -0.012 0.000 0.203 299 G HA3 -0.277 3.675 3.960 -0.012 0.000 0.203 299 G C 0.404 175.135 174.900 -0.281 0.000 0.999 299 G CA -0.278 44.784 45.100 -0.063 0.000 0.649 299 G HN 0.472 nan 8.290 nan 0.000 0.489 300 Y N 0.817 121.093 120.300 -0.040 0.000 2.448 300 Y HA 0.259 4.800 4.550 -0.015 0.000 0.257 300 Y C 1.779 177.667 175.900 -0.020 0.000 1.089 300 Y CA 0.123 58.186 58.100 -0.063 0.000 1.245 300 Y CB 0.506 38.877 38.460 -0.148 0.000 1.282 300 Y HN 0.115 nan 8.280 nan 0.000 0.529 301 D N 1.103 121.568 120.400 0.108 0.000 2.322 301 D HA -0.174 4.459 4.640 -0.012 0.000 0.210 301 D C 1.022 177.350 176.300 0.046 0.000 0.983 301 D CA 1.735 55.768 54.000 0.056 0.000 0.902 301 D CB -0.123 40.685 40.800 0.013 0.000 0.905 301 D HN 0.605 nan 8.370 nan 0.000 0.483 302 D N 0.015 120.441 120.400 0.044 0.000 2.349 302 D HA -0.027 4.605 4.640 -0.012 0.000 0.214 302 D C 1.651 177.998 176.300 0.078 0.000 1.063 302 D CA -0.005 54.019 54.000 0.039 0.000 0.847 302 D CB -0.157 40.650 40.800 0.012 0.000 0.933 302 D HN 0.447 nan 8.370 nan 0.000 0.513 303 I N -4.555 116.094 120.570 0.131 0.000 4.453 303 I HA 0.608 4.771 4.170 -0.012 0.000 0.342 303 I C -0.097 176.200 176.117 0.300 0.000 1.341 303 I CA -0.742 60.681 61.300 0.204 0.000 1.217 303 I CB 0.744 38.883 38.000 0.233 0.000 1.545 303 I HN -0.037 nan 8.210 nan 0.000 0.557 304 A N 1.580 124.552 122.820 0.254 0.000 2.423 304 A HA 0.896 5.209 4.320 -0.012 0.000 0.304 304 A C -1.265 176.440 177.584 0.202 0.000 1.104 304 A CA -0.560 51.643 52.037 0.278 0.000 0.757 304 A CB 1.831 20.982 19.000 0.252 0.000 1.313 304 A HN 0.293 nan 8.150 nan 0.000 0.423 305 L N 1.778 123.134 121.223 0.221 0.000 2.318 305 L HA 0.517 4.849 4.340 -0.012 0.000 0.277 305 L C 0.738 177.720 176.870 0.187 0.000 1.008 305 L CA -0.527 54.438 54.840 0.208 0.000 0.846 305 L CB 1.697 43.932 42.059 0.292 0.000 1.220 305 L HN 0.876 nan 8.230 nan 0.000 0.423 306 G N 5.083 113.967 108.800 0.140 0.000 2.355 306 G HA2 0.509 4.462 3.960 -0.012 0.000 0.276 306 G HA3 0.509 4.462 3.960 -0.012 0.000 0.276 306 G C -0.388 174.619 174.900 0.178 0.000 1.198 306 G CA -0.265 44.928 45.100 0.156 0.000 0.876 306 G HN 0.308 nan 8.290 nan 0.000 0.478 307 I N 1.632 122.291 120.570 0.149 0.000 2.418 307 I HA 0.391 4.554 4.170 -0.012 0.000 0.287 307 I C 0.071 176.180 176.117 -0.015 0.000 1.008 307 I CA -0.636 60.707 61.300 0.071 0.000 1.104 307 I CB 1.464 39.494 38.000 0.051 0.000 1.264 307 I HN 0.368 nan 8.210 nan 0.000 0.438 308 T N 6.415 120.872 114.554 -0.162 0.000 2.841 308 T HA 0.656 4.999 4.350 -0.012 0.000 0.283 308 T C -0.757 173.830 174.700 -0.189 0.000 1.000 308 T CA -0.245 61.737 62.100 -0.195 0.000 0.977 308 T CB 0.538 69.025 68.868 -0.636 0.000 0.979 308 T HN 0.126 nan 8.240 nan 0.000 0.446 309 F N 3.558 123.501 119.950 -0.012 0.000 2.375 309 F HA 0.501 5.020 4.527 -0.014 0.000 0.333 309 F C 0.961 176.840 175.800 0.131 0.000 1.104 309 F CA -0.826 57.193 58.000 0.032 0.000 1.149 309 F CB 0.979 39.910 39.000 -0.116 0.000 1.190 309 F HN 0.308 nan 8.300 nan 0.000 0.533 310 M N 2.865 122.644 119.600 0.298 0.000 2.077 310 M HA 0.524 4.997 4.480 -0.012 0.000 0.348 310 M C 0.315 176.780 176.300 0.276 0.000 1.252 310 M CA 0.070 55.482 55.300 0.186 0.000 1.096 310 M CB 0.414 33.046 32.600 0.053 0.000 1.568 310 M HN 0.848 nan 8.290 nan 0.000 0.456 311 G N 1.714 110.605 108.800 0.152 0.000 2.346 311 G HA2 -0.004 3.948 3.960 -0.012 0.000 0.294 311 G HA3 -0.004 3.948 3.960 -0.012 0.000 0.294 311 G C -1.362 173.342 174.900 -0.327 0.000 1.294 311 G CA -1.056 43.958 45.100 -0.145 0.000 0.962 311 G HN 0.456 nan 8.290 nan 0.000 0.508 312 T N 0.531 114.684 114.554 -0.668 0.000 2.797 312 T HA 0.644 4.986 4.350 -0.012 0.000 0.279 312 T C -0.874 173.403 174.700 -0.704 0.000 0.991 312 T CA 0.026 61.861 62.100 -0.441 0.000 0.979 312 T CB 0.822 69.523 68.868 -0.277 0.000 0.943 312 T HN 0.496 nan 8.240 nan 0.000 0.444 313 F N 1.586 121.630 119.950 0.157 0.000 2.593 313 F HA 0.221 4.741 4.527 -0.011 0.000 0.336 313 F C 1.696 177.511 175.800 0.024 0.000 1.491 313 F CA -0.872 57.157 58.000 0.049 0.000 1.114 313 F CB 0.251 39.236 39.000 -0.024 0.000 1.468 313 F HN 0.627 nan 8.300 nan 0.000 0.579 314 T N -3.342 111.290 114.554 0.129 0.000 2.901 314 T HA 0.079 4.421 4.350 -0.012 0.000 0.252 314 T C 2.081 176.809 174.700 0.045 0.000 1.035 314 T CA 1.155 63.300 62.100 0.076 0.000 1.142 314 T CB -0.231 68.668 68.868 0.051 0.000 0.869 314 T HN 0.421 nan 8.240 nan 0.000 0.442 315 G N 0.296 109.117 108.800 0.035 0.000 2.719 315 G HA2 0.430 4.383 3.960 -0.012 0.000 0.211 315 G HA3 0.430 4.383 3.960 -0.012 0.000 0.211 315 G C 0.182 175.102 174.900 0.034 0.000 1.140 315 G CA -0.078 45.036 45.100 0.022 0.000 0.790 315 G HN 0.519 nan 8.290 nan 0.000 0.529 316 I N 1.436 122.045 120.570 0.065 0.000 2.619 316 I HA 0.505 4.668 4.170 -0.012 0.000 0.292 316 I C -2.420 173.804 176.117 0.179 0.000 1.100 316 I CA -3.037 58.314 61.300 0.086 0.000 1.043 316 I CB 2.992 41.036 38.000 0.074 0.000 1.239 316 I HN -0.169 nan 8.210 nan 0.000 0.420 317 P HA 0.420 nan 4.420 nan 0.000 0.277 317 P C -2.830 174.460 177.300 -0.017 0.000 1.271 317 P CA -1.625 61.461 63.100 -0.023 0.000 0.795 317 P CB -0.161 31.461 31.700 -0.131 0.000 1.101 318 P HA 0.078 nan 4.420 nan 0.000 0.272 318 P C -0.194 177.068 177.300 -0.063 0.000 1.240 318 P CA 0.086 62.951 63.100 -0.392 0.000 0.791 318 P CB 0.010 31.200 31.700 -0.851 0.000 0.978 319 N N 0.408 119.146 118.700 0.063 0.000 2.399 319 N HA 0.136 4.869 4.740 -0.012 0.000 0.250 319 N C 1.076 176.621 175.510 0.058 0.000 1.272 319 N CA 0.007 53.097 53.050 0.067 0.000 0.928 319 N CB -0.386 38.154 38.487 0.088 0.000 1.158 319 N HN 0.327 nan 8.380 nan 0.000 0.463 320 A N 0.836 123.685 122.820 0.049 0.000 1.903 320 A HA -0.200 4.112 4.320 -0.012 0.000 0.219 320 A C 2.236 179.851 177.584 0.053 0.000 1.191 320 A CA 2.719 54.783 52.037 0.045 0.000 0.638 320 A CB -1.691 17.327 19.000 0.030 0.000 0.823 320 A HN 0.942 nan 8.150 nan 0.000 0.451 321 A N -0.386 122.465 122.820 0.053 0.000 1.883 321 A HA 0.075 4.388 4.320 -0.012 0.000 0.217 321 A C 2.557 180.183 177.584 0.070 0.000 1.186 321 A CA 2.608 54.674 52.037 0.048 0.000 0.624 321 A CB -1.149 17.880 19.000 0.048 0.000 0.822 321 A HN 1.222 nan 8.150 nan 0.000 0.444 322 A N -0.519 122.372 122.820 0.118 0.000 1.898 322 A HA 0.013 4.325 4.320 -0.012 0.000 0.216 322 A C 2.206 179.967 177.584 0.294 0.000 1.181 322 A CA 1.426 53.579 52.037 0.192 0.000 0.620 322 A CB -0.588 18.577 19.000 0.274 0.000 0.819 322 A HN 0.473 nan 8.150 nan 0.000 0.442 323 L N -0.726 120.657 121.223 0.266 0.000 1.994 323 L HA -0.237 4.096 4.340 -0.012 0.000 0.208 323 L C 2.731 179.682 176.870 0.135 0.000 1.071 323 L CA 2.022 57.051 54.840 0.315 0.000 0.745 323 L CB -0.631 41.548 42.059 0.201 0.000 0.892 323 L HN 0.644 nan 8.230 nan 0.000 0.431 324 E N 0.478 120.701 120.200 0.038 0.000 2.070 324 E HA -0.302 4.041 4.350 -0.012 0.000 0.197 324 E C 2.162 178.712 176.600 -0.084 0.000 1.004 324 E CA 1.542 57.910 56.400 -0.053 0.000 0.805 324 E CB -0.056 29.623 29.700 -0.035 0.000 0.744 324 E HN 0.450 nan 8.360 nan 0.000 0.451 325 A N 1.337 124.130 122.820 -0.045 0.000 1.883 325 A HA -0.181 4.132 4.320 -0.012 0.000 0.217 325 A C 2.477 179.987 177.584 -0.125 0.000 1.186 325 A CA 2.312 54.299 52.037 -0.083 0.000 0.624 325 A CB -1.041 17.915 19.000 -0.074 0.000 0.822 325 A HN 0.479 nan 8.150 nan 0.000 0.444 326 A N -0.878 121.887 122.820 -0.093 0.000 1.883 326 A HA -0.255 4.058 4.320 -0.012 0.000 0.217 326 A C 2.159 179.631 177.584 -0.186 0.000 1.186 326 A CA 1.781 53.753 52.037 -0.108 0.000 0.624 326 A CB -0.596 18.508 19.000 0.173 0.000 0.822 326 A HN 0.666 nan 8.150 nan 0.000 0.444 327 Q N -1.219 118.364 119.800 -0.362 0.000 2.123 327 Q HA -0.168 4.164 4.340 -0.012 0.000 0.199 327 Q C 1.655 177.494 176.000 -0.267 0.000 0.966 327 Q CA 1.330 56.848 55.803 -0.474 0.000 0.845 327 Q CB -0.261 28.065 28.738 -0.686 0.000 0.907 327 Q HN 0.654 nan 8.270 nan 0.000 0.439 328 D N 0.817 121.095 120.400 -0.204 0.000 2.178 328 D HA -0.138 4.494 4.640 -0.012 0.000 0.201 328 D C 1.749 177.974 176.300 -0.125 0.000 0.980 328 D CA 0.431 54.342 54.000 -0.148 0.000 0.842 328 D CB 0.050 40.779 40.800 -0.118 0.000 0.948 328 D HN 0.082 nan 8.370 nan 0.000 0.472 329 L N 0.264 121.408 121.223 -0.132 0.000 2.056 329 L HA -0.101 4.232 4.340 -0.012 0.000 0.207 329 L C 1.899 178.751 176.870 -0.030 0.000 1.078 329 L CA 1.290 56.071 54.840 -0.098 0.000 0.749 329 L CB -0.474 41.461 42.059 -0.207 0.000 0.901 329 L HN 0.012 nan 8.230 nan 0.000 0.433 330 I N -0.253 120.266 120.570 -0.085 0.000 2.252 330 I HA -0.276 3.886 4.170 -0.012 0.000 0.245 330 I C 2.538 178.556 176.117 -0.164 0.000 1.102 330 I CA 1.524 62.763 61.300 -0.102 0.000 1.385 330 I CB -1.631 36.309 38.000 -0.099 0.000 1.064 330 I HN 0.550 nan 8.210 nan 0.000 0.414 331 Q N 0.277 119.984 119.800 -0.155 0.000 2.135 331 Q HA -0.260 4.073 4.340 -0.012 0.000 0.204 331 Q C 2.623 178.522 176.000 -0.169 0.000 0.981 331 Q CA 2.310 58.021 55.803 -0.153 0.000 0.856 331 Q CB -0.250 28.406 28.738 -0.137 0.000 0.902 331 Q HN 0.577 nan 8.270 nan 0.000 0.425 332 c N 0.380 118.891 118.600 -0.148 0.000 2.442 332 c HA -0.060 4.503 4.570 -0.012 0.000 0.279 332 c C 2.929 176.817 174.090 -0.337 0.000 1.237 332 c CA 1.487 57.708 56.329 -0.180 0.000 1.722 332 c CB -1.381 41.090 42.510 -0.065 0.000 2.056 332 c HN 0.698 nan 8.230 nan 0.000 0.469 333 A N -0.160 122.462 122.820 -0.330 0.000 1.958 333 A HA -0.255 4.058 4.320 -0.012 0.000 0.221 333 A C 2.123 179.448 177.584 -0.431 0.000 1.178 333 A CA 2.517 54.257 52.037 -0.494 0.000 0.642 333 A CB -0.773 18.124 19.000 -0.172 0.000 0.816 333 A HN 0.686 nan 8.150 nan 0.000 0.453 334 M N -0.542 118.861 119.600 -0.328 0.000 2.077 334 M HA -0.058 4.415 4.480 -0.012 0.000 0.261 334 M C 1.994 178.146 176.300 -0.247 0.000 1.070 334 M CA 1.756 56.900 55.300 -0.259 0.000 1.125 334 M CB -0.610 31.875 32.600 -0.191 0.000 1.339 334 M HN 0.122 nan 8.290 nan 0.000 0.409 335 V N 0.296 120.056 119.914 -0.256 0.000 2.343 335 V HA -0.286 3.827 4.120 -0.012 0.000 0.247 335 V C 2.131 178.029 176.094 -0.328 0.000 1.051 335 V CA 1.816 63.973 62.300 -0.238 0.000 1.036 335 V CB -0.783 30.918 31.823 -0.204 0.000 0.654 335 V HN 0.460 nan 8.190 nan 0.000 0.451 336 K N -0.317 119.769 120.400 -0.523 0.000 2.486 336 K HA 0.142 4.455 4.320 -0.012 0.000 0.194 336 K C 1.422 177.555 176.600 -0.779 0.000 1.033 336 K CA 0.721 56.552 56.287 -0.759 0.000 1.004 336 K CB 0.073 31.817 32.500 -1.260 0.000 0.798 336 K HN 0.601 nan 8.250 nan 0.000 0.495 337 G N 0.966 109.439 108.800 -0.544 0.000 2.136 337 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.242 337 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.242 337 G C 0.421 175.208 174.900 -0.188 0.000 0.989 337 G CA 0.076 44.991 45.100 -0.308 0.000 0.682 337 G HN 0.477 nan 8.290 nan 0.000 0.522 338 Y N -0.566 119.580 120.300 -0.257 0.000 2.544 338 Y HA 0.419 4.961 4.550 -0.013 0.000 0.286 338 Y C 1.612 177.457 175.900 -0.091 0.000 1.141 338 Y CA 0.021 58.000 58.100 -0.201 0.000 1.299 338 Y CB 0.329 38.544 38.460 -0.408 0.000 1.030 338 Y HN 0.232 nan 8.280 nan 0.000 0.543 339 L N 0.107 121.323 121.223 -0.011 0.000 2.354 339 L HA 0.328 4.661 4.340 -0.012 0.000 0.269 339 L C 0.260 177.147 176.870 0.029 0.000 1.005 339 L CA -1.081 53.740 54.840 -0.032 0.000 0.819 339 L CB 2.123 43.990 42.059 -0.320 0.000 1.311 339 L HN -0.056 nan 8.230 nan 0.000 0.423 340 T N -1.680 112.948 114.554 0.124 0.000 2.860 340 T HA 0.196 4.538 4.350 -0.012 0.000 0.299 340 T C -1.931 172.899 174.700 0.217 0.000 1.045 340 T CA -1.396 60.786 62.100 0.137 0.000 1.071 340 T CB 1.078 70.021 68.868 0.125 0.000 0.985 340 T HN 0.349 nan 8.240 nan 0.000 0.537 341 P HA -0.101 nan 4.420 nan 0.000 0.217 341 P C 0.655 178.092 177.300 0.227 0.000 1.148 341 P CA 1.111 64.311 63.100 0.166 0.000 0.834 341 P CB -0.050 31.700 31.700 0.083 0.000 0.783 342 N N -1.472 117.320 118.700 0.154 0.000 2.660 342 N HA 0.012 4.745 4.740 -0.012 0.000 0.316 342 N C -0.347 175.180 175.510 0.028 0.000 1.774 342 N CA -0.858 52.207 53.050 0.026 0.000 0.946 342 N CB -0.892 37.562 38.487 -0.056 0.000 1.322 342 N HN 0.197 nan 8.380 nan 0.000 0.492 343 Y N -0.190 120.206 120.300 0.159 0.000 2.330 343 Y HA 0.541 5.088 4.550 -0.006 0.000 0.341 343 Y C -0.351 175.598 175.900 0.082 0.000 1.278 343 Y CA -0.988 57.156 58.100 0.073 0.000 1.453 343 Y CB 0.618 39.127 38.460 0.082 0.000 1.342 343 Y HN -0.016 nan 8.280 nan 0.000 0.590 344 L N 3.086 124.284 121.223 -0.042 0.000 2.334 344 L HA 0.460 4.793 4.340 -0.012 0.000 0.276 344 L C -1.003 175.962 176.870 0.159 0.000 1.014 344 L CA -1.115 53.648 54.840 -0.129 0.000 0.815 344 L CB 1.789 43.623 42.059 -0.375 0.000 1.268 344 L HN 0.694 nan 8.230 nan 0.000 0.428 345 L N 4.657 125.960 121.223 0.133 0.000 2.322 345 L HA 0.807 5.139 4.340 -0.012 0.000 0.281 345 L C -0.563 176.341 176.870 0.056 0.000 1.014 345 L CA -0.317 54.680 54.840 0.261 0.000 0.815 345 L CB 1.768 44.062 42.059 0.392 0.000 1.247 345 L HN 0.409 nan 8.230 nan 0.000 0.421 346 V N 1.358 121.348 119.914 0.127 0.000 3.188 346 V HA 0.962 5.075 4.120 -0.012 0.000 0.305 346 V C -0.003 176.180 176.094 0.147 0.000 1.232 346 V CA -0.299 62.010 62.300 0.015 0.000 1.043 346 V CB 1.203 33.041 31.823 0.026 0.000 1.068 346 V HN 0.909 nan 8.190 nan 0.000 0.439 347 G N -0.887 108.043 108.800 0.216 0.000 2.400 347 G HA2 0.403 4.355 3.960 -0.012 0.000 0.301 347 G HA3 0.403 4.355 3.960 -0.012 0.000 0.301 347 G C 0.348 175.402 174.900 0.258 0.000 1.154 347 G CA 0.166 45.438 45.100 0.288 0.000 0.852 347 G HN 1.209 nan 8.290 nan 0.000 0.511 348 H N 0.746 119.883 119.070 0.111 0.000 2.390 348 H HA -0.219 4.329 4.556 -0.013 0.000 0.298 348 H C 2.554 177.909 175.328 0.045 0.000 1.106 348 H CA 1.656 57.747 56.048 0.071 0.000 1.297 348 H CB 0.351 30.183 29.762 0.116 0.000 1.375 348 H HN 0.566 nan 8.280 nan 0.000 0.509 349 S N -0.260 115.495 115.700 0.092 0.000 2.469 349 S HA -0.122 4.341 4.470 -0.012 0.000 0.238 349 S C 1.380 175.983 174.600 0.005 0.000 0.998 349 S CA 1.287 59.467 58.200 -0.034 0.000 0.957 349 S CB 0.096 63.238 63.200 -0.096 0.000 0.764 349 S HN 0.449 nan 8.310 nan 0.000 0.514 350 D N 1.409 121.860 120.400 0.085 0.000 2.289 350 D HA 0.042 4.675 4.640 -0.012 0.000 0.207 350 D C 1.667 177.961 176.300 -0.010 0.000 0.966 350 D CA 1.140 55.177 54.000 0.062 0.000 0.868 350 D CB 0.406 41.271 40.800 0.109 0.000 0.943 350 D HN 0.588 nan 8.370 nan 0.000 0.514 351 V N -2.797 117.088 119.914 -0.048 0.000 3.276 351 V HA 0.738 4.850 4.120 -0.012 0.000 0.319 351 V C 0.117 176.224 176.094 0.021 0.000 1.427 351 V CA -0.296 61.921 62.300 -0.138 0.000 1.102 351 V CB 0.049 31.507 31.823 -0.610 0.000 1.020 351 V HN 0.023 nan 8.190 nan 0.000 0.456 352 A N 0.835 123.666 122.820 0.019 0.000 2.512 352 A HA 0.691 5.004 4.320 -0.012 0.000 0.294 352 A C -0.449 177.085 177.584 -0.082 0.000 1.054 352 A CA -0.835 51.195 52.037 -0.011 0.000 0.756 352 A CB 1.112 20.091 19.000 -0.036 0.000 1.293 352 A HN 0.190 nan 8.150 nan 0.000 0.395 353 R N 1.637 122.111 120.500 -0.043 0.000 2.630 353 R HA 0.330 4.662 4.340 -0.012 0.000 0.286 353 R C -0.133 176.122 176.300 -0.074 0.000 1.391 353 R CA 0.662 56.734 56.100 -0.047 0.000 1.027 353 R CB -1.025 29.263 30.300 -0.019 0.000 1.099 353 R HN 0.849 nan 8.270 nan 0.000 0.525 354 T N 1.873 116.365 114.554 -0.105 0.000 3.343 354 T HA 0.073 4.416 4.350 -0.012 0.000 0.383 354 T C 0.946 175.591 174.700 -0.091 0.000 1.615 354 T CA -0.808 61.233 62.100 -0.097 0.000 1.153 354 T CB 0.668 69.453 68.868 -0.138 0.000 1.434 354 T HN 0.169 nan 8.240 nan 0.000 0.476 355 L N 2.321 123.520 121.223 -0.041 0.000 2.051 355 L HA -0.030 4.302 4.340 -0.012 0.000 0.214 355 L C 1.995 178.828 176.870 -0.061 0.000 1.076 355 L CA 1.951 56.768 54.840 -0.039 0.000 0.758 355 L CB -1.649 40.423 42.059 0.021 0.000 0.890 355 L HN 0.896 nan 8.230 nan 0.000 0.433 356 S N 1.711 117.429 115.700 0.029 0.000 2.810 356 S HA -0.052 4.411 4.470 -0.012 0.000 0.329 356 S C -1.002 173.533 174.600 -0.109 0.000 1.231 356 S CA -0.677 57.501 58.200 -0.038 0.000 1.042 356 S CB 0.493 63.831 63.200 0.230 0.000 0.756 356 S HN 0.158 nan 8.310 nan 0.000 0.504 357 P HA 0.201 nan 4.420 nan 0.000 0.245 357 P C 0.548 177.369 177.300 -0.799 0.000 1.206 357 P CA 0.779 63.466 63.100 -0.689 0.000 0.781 357 P CB -0.589 30.999 31.700 -0.188 0.000 0.994 358 G N 0.993 109.602 108.800 -0.319 0.000 3.225 358 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.686 358 G HA3 -0.167 3.786 3.960 -0.012 0.000 0.686 358 G C 0.238 175.120 174.900 -0.029 0.000 1.105 358 G CA -0.132 44.910 45.100 -0.097 0.000 0.831 358 G HN 0.083 nan 8.290 nan 0.000 0.578 359 Q N 1.644 121.428 119.800 -0.026 0.000 2.028 359 Q HA -0.269 4.063 4.340 -0.012 0.000 0.215 359 Q C 3.075 179.089 176.000 0.023 0.000 1.041 359 Q CA 4.522 60.321 55.803 -0.006 0.000 0.897 359 Q CB -0.754 27.972 28.738 -0.020 0.000 1.017 359 Q HN 1.907 nan 8.270 nan 0.000 0.418 360 A N 0.034 122.861 122.820 0.012 0.000 1.903 360 A HA -0.234 4.079 4.320 -0.012 0.000 0.219 360 A C 2.202 179.738 177.584 -0.078 0.000 1.191 360 A CA 1.858 53.889 52.037 -0.010 0.000 0.638 360 A CB -1.079 17.938 19.000 0.028 0.000 0.823 360 A HN 0.541 nan 8.150 nan 0.000 0.451 361 L N -2.249 118.915 121.223 -0.099 0.000 2.017 361 L HA -0.194 4.138 4.340 -0.012 0.000 0.208 361 L C 2.521 179.219 176.870 -0.288 0.000 1.073 361 L CA 2.262 56.933 54.840 -0.281 0.000 0.745 361 L CB -0.461 41.407 42.059 -0.317 0.000 0.894 361 L HN 0.591 nan 8.230 nan 0.000 0.432 362 Y N 1.372 121.510 120.300 -0.270 0.000 2.097 362 Y HA -0.346 4.196 4.550 -0.012 0.000 0.282 362 Y C 2.499 178.194 175.900 -0.341 0.000 1.152 362 Y CA 2.264 60.209 58.100 -0.258 0.000 1.136 362 Y CB -0.321 38.056 38.460 -0.139 0.000 0.975 362 Y HN 0.332 nan 8.280 nan 0.000 0.498 363 N N 0.240 118.895 118.700 -0.074 0.000 2.192 363 N HA -0.209 4.524 4.740 -0.012 0.000 0.188 363 N C 1.664 176.975 175.510 -0.332 0.000 1.013 363 N CA 1.724 54.678 53.050 -0.159 0.000 0.863 363 N CB -0.288 38.159 38.487 -0.066 0.000 0.990 363 N HN 0.393 nan 8.380 nan 0.000 0.430 364 I N 1.456 121.793 120.570 -0.389 0.000 2.235 364 I HA -0.099 4.064 4.170 -0.012 0.000 0.241 364 I C 2.331 177.964 176.117 -0.806 0.000 1.085 364 I CA 0.560 61.600 61.300 -0.433 0.000 1.378 364 I CB -1.164 36.628 38.000 -0.346 0.000 1.076 364 I HN 0.091 nan 8.210 nan 0.000 0.415 365 I N 0.241 120.101 120.570 -1.184 0.000 2.567 365 I HA -0.195 3.968 4.170 -0.012 0.000 0.257 365 I C 2.425 177.744 176.117 -1.331 0.000 1.184 365 I CA 1.532 61.843 61.300 -1.647 0.000 1.451 365 I CB -0.699 36.580 38.000 -1.201 0.000 1.089 365 I HN 0.176 nan 8.210 nan 0.000 0.441 366 S N 0.988 115.732 115.700 -1.593 0.000 2.500 366 S HA -0.134 4.328 4.470 -0.012 0.000 0.239 366 S C 1.770 175.855 174.600 -0.858 0.000 0.989 366 S CA 1.209 58.169 58.200 -2.068 0.000 0.951 366 S CB -1.159 61.259 63.200 -1.303 0.000 0.759 366 S HN 0.750 nan 8.310 nan 0.000 0.523 367 T N -3.221 111.046 114.554 -0.479 0.000 3.105 367 T HA 0.295 4.637 4.350 -0.012 0.000 0.253 367 T C -0.194 174.618 174.700 0.188 0.000 1.047 367 T CA -0.824 61.214 62.100 -0.102 0.000 0.944 367 T CB -0.337 68.516 68.868 -0.024 0.000 1.016 367 T HN 0.347 nan 8.240 nan 0.000 0.544 368 W N 2.474 123.694 121.300 -0.134 0.000 2.375 368 W HA 0.538 5.188 4.660 -0.016 0.000 0.336 368 W C -2.649 173.900 176.519 0.050 0.000 1.160 368 W CA -3.195 54.140 57.345 -0.016 0.000 1.266 368 W CB -0.245 29.232 29.460 0.028 0.000 1.195 368 W HN -0.025 nan 8.180 nan 0.000 0.599 369 P HA -0.082 nan 4.420 nan 0.000 0.264 369 P C -0.209 177.245 177.300 0.257 0.000 1.183 369 P CA 1.231 64.456 63.100 0.208 0.000 0.763 369 P CB 0.024 31.776 31.700 0.087 0.000 0.807 370 H N -1.360 117.674 119.070 -0.059 0.000 3.080 370 H HA -0.220 4.335 4.556 -0.001 0.000 0.254 370 H C 0.121 175.393 175.328 -0.093 0.000 1.179 370 H CA -0.435 55.493 56.048 -0.201 0.000 1.144 370 H CB -1.804 27.564 29.762 -0.657 0.000 1.261 370 H HN 0.375 nan 8.280 nan 0.000 0.333 371 F N 2.981 122.920 119.950 -0.019 0.000 2.557 371 F HA 0.129 4.649 4.527 -0.012 0.000 0.384 371 F C 1.088 176.836 175.800 -0.087 0.000 1.057 371 F CA -0.263 57.686 58.000 -0.086 0.000 1.169 371 F CB 0.590 39.454 39.000 -0.227 0.000 1.070 371 F HN -0.074 nan 8.300 nan 0.000 0.554 372 K N 7.560 127.570 120.400 -0.650 0.000 2.715 372 K HA 0.064 4.377 4.320 -0.012 0.000 0.248 372 K C 0.074 176.406 176.600 -0.446 0.000 1.276 372 K CA -0.052 56.016 56.287 -0.365 0.000 1.209 372 K CB -1.064 31.313 32.500 -0.206 0.000 1.509 372 K HN 0.810 nan 8.250 nan 0.000 0.261 373 H N 0.000 118.773 119.070 -0.495 0.000 2.539 373 H HA 0.000 4.546 4.556 -0.016 0.000 0.296 373 H CA 0.000 56.007 56.048 -0.068 0.000 1.023 373 H CB 0.000 30.015 29.762 0.423 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496