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 1g64_1_B DATA FIRST_RESID 207 DATA SEQUENCE QQRQQKVKDR VDARVAQAQE ERGIIIVFTG NGKGKTTAAF GTAARAVGHG DATA SEQUENCE KNVGVVQFIK GTWPNGERNL LEPHGVEFQV MATGFTWETQ NREADTAACM DATA SEQUENCE AVWQHGKRML ADPLLDMVVL DELTYMVAYD YLPLEEVISA LNARPGHQTV DATA SEQUENCE IITGRGCHRD ILDLADTVSE LRPVKHAFDA GVKAQMGIDY 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 176.001 176.000 0.002 0.000 1.003 207 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 207 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 208 Q N 0.709 120.510 119.800 0.002 0.000 2.356 208 Q HA 0.235 4.574 4.340 -0.002 0.000 0.205 208 Q C 1.663 177.664 176.000 0.002 0.000 0.901 208 Q CA 0.066 55.870 55.803 0.002 0.000 0.938 208 Q CB 0.701 29.440 28.738 0.002 0.000 1.081 208 Q HN 0.229 nan 8.270 nan 0.000 0.517 209 R N 0.894 121.395 120.500 0.002 0.000 2.073 209 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 209 R C 2.325 178.627 176.300 0.003 0.000 1.134 209 R CA 1.154 57.255 56.100 0.002 0.000 0.952 209 R CB -0.131 30.171 30.300 0.002 0.000 0.850 209 R HN 0.222 nan 8.270 nan 0.000 0.433 210 Q N 0.974 120.775 119.800 0.003 0.000 2.029 210 Q HA -0.312 4.026 4.340 -0.002 0.000 0.209 210 Q C 2.115 178.117 176.000 0.003 0.000 0.999 210 Q CA 2.193 57.998 55.803 0.003 0.000 0.857 210 Q CB -0.088 28.652 28.738 0.003 0.000 0.926 210 Q HN 0.195 nan 8.270 nan 0.000 0.415 211 Q N 0.878 120.679 119.800 0.003 0.000 2.124 211 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 211 Q C 1.912 177.913 176.000 0.002 0.000 0.977 211 Q CA 2.358 58.162 55.803 0.002 0.000 0.850 211 Q CB -0.279 28.460 28.738 0.002 0.000 0.901 211 Q HN 0.378 nan 8.270 nan 0.000 0.429 212 K N -0.931 119.470 120.400 0.002 0.000 2.034 212 K HA -0.178 4.140 4.320 -0.002 0.000 0.214 212 K C 1.720 178.322 176.600 0.002 0.000 1.051 212 K CA 2.034 58.323 56.287 0.002 0.000 0.931 212 K CB -0.385 32.117 32.500 0.002 0.000 0.715 212 K HN 0.144 nan 8.250 nan 0.000 0.446 213 V N 1.339 121.255 119.914 0.003 0.000 2.307 213 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 213 V C 2.513 178.609 176.094 0.003 0.000 1.045 213 V CA 2.066 64.368 62.300 0.003 0.000 1.024 213 V CB -0.607 31.218 31.823 0.004 0.000 0.651 213 V HN 0.427 nan 8.190 nan 0.000 0.449 214 K N -0.019 120.383 120.400 0.003 0.000 2.077 214 K HA -0.290 4.028 4.320 -0.002 0.000 0.213 214 K C 1.885 178.486 176.600 0.003 0.000 1.051 214 K CA 2.286 58.575 56.287 0.003 0.000 0.929 214 K CB -0.286 32.216 32.500 0.003 0.000 0.715 214 K HN 0.486 nan 8.250 nan 0.000 0.451 215 D N -0.513 119.889 120.400 0.003 0.000 2.178 215 D HA -0.136 4.502 4.640 -0.002 0.000 0.202 215 D C 1.954 178.255 176.300 0.002 0.000 0.974 215 D CA 0.795 54.796 54.000 0.002 0.000 0.841 215 D CB -0.082 40.719 40.800 0.002 0.000 0.953 215 D HN 0.263 nan 8.370 nan 0.000 0.478 216 R N 0.818 121.320 120.500 0.002 0.000 2.061 216 R HA -0.107 4.232 4.340 -0.002 0.000 0.230 216 R C 2.227 178.529 176.300 0.002 0.000 1.140 216 R CA 1.089 57.190 56.100 0.002 0.000 0.940 216 R CB -0.348 29.953 30.300 0.002 0.000 0.839 216 R HN -0.054 nan 8.270 nan 0.000 0.429 217 V N 2.059 121.975 119.914 0.003 0.000 2.231 217 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 217 V C 1.853 177.948 176.094 0.003 0.000 1.054 217 V CA 2.308 64.610 62.300 0.003 0.000 1.015 217 V CB -0.644 31.181 31.823 0.004 0.000 0.638 217 V HN 0.439 nan 8.190 nan 0.000 0.444 218 D N 0.268 120.670 120.400 0.003 0.000 2.172 218 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 218 D C 2.122 178.423 176.300 0.002 0.000 0.999 218 D CA 1.865 55.866 54.000 0.002 0.000 0.856 218 D CB -0.328 40.474 40.800 0.002 0.000 0.934 218 D HN 0.509 nan 8.370 nan 0.000 0.453 219 A N 0.674 123.495 122.820 0.002 0.000 1.898 219 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 219 A C 2.191 179.776 177.584 0.001 0.000 1.183 219 A CA 0.742 52.780 52.037 0.001 0.000 0.622 219 A CB -0.090 18.911 19.000 0.001 0.000 0.824 219 A HN -0.017 nan 8.150 nan 0.000 0.444 220 R N -0.355 120.145 120.500 0.001 0.000 2.073 220 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 220 R C 2.136 178.436 176.300 0.001 0.000 1.134 220 R CA 1.427 57.528 56.100 0.001 0.000 0.952 220 R CB -1.243 29.058 30.300 0.002 0.000 0.850 220 R HN 0.386 nan 8.270 nan 0.000 0.433 221 V N 1.213 121.128 119.914 0.001 0.000 2.295 221 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 221 V C 2.487 178.581 176.094 0.001 0.000 1.049 221 V CA 1.921 64.222 62.300 0.001 0.000 1.024 221 V CB -0.741 31.083 31.823 0.002 0.000 0.648 221 V HN 0.382 nan 8.190 nan 0.000 0.447 222 A N -1.140 121.680 122.820 0.001 0.000 1.940 222 A HA -0.311 4.008 4.320 -0.002 0.000 0.219 222 A C 2.096 179.680 177.584 0.000 0.000 1.176 222 A CA 2.127 54.165 52.037 0.001 0.000 0.631 222 A CB -0.425 18.576 19.000 0.001 0.000 0.814 222 A HN 0.686 nan 8.150 nan 0.000 0.446 223 Q N -0.599 119.202 119.800 0.000 0.000 2.049 223 Q HA 0.105 4.443 4.340 -0.002 0.000 0.198 223 Q C 1.320 177.320 176.000 -0.000 0.000 0.971 223 Q CA 0.863 56.666 55.803 -0.000 0.000 0.833 223 Q CB -0.277 28.460 28.738 -0.000 0.000 0.896 223 Q HN 0.577 nan 8.270 nan 0.000 0.434 224 A N 1.046 123.866 122.820 -0.001 0.000 3.037 224 A HA 0.063 4.381 4.320 -0.002 0.000 0.272 224 A C 0.671 178.255 177.584 -0.001 0.000 1.723 224 A CA -0.069 51.967 52.037 -0.001 0.000 1.413 224 A CB 0.152 19.151 19.000 -0.001 0.000 1.112 224 A HN 0.106 nan 8.150 nan 0.000 0.606 225 Q N 0.599 120.399 119.800 -0.000 0.000 2.402 225 Q HA 0.049 4.388 4.340 -0.002 0.000 0.206 225 Q C 0.922 176.922 176.000 0.001 0.000 0.919 225 Q CA 0.496 56.299 55.803 -0.000 0.000 0.923 225 Q CB 0.081 28.819 28.738 0.000 0.000 1.048 225 Q HN 0.876 nan 8.270 nan 0.000 0.515 226 E N 1.280 121.481 120.200 0.001 0.000 2.438 226 E HA -0.047 4.302 4.350 -0.002 0.000 0.261 226 E C -0.722 175.880 176.600 0.004 0.000 1.103 226 E CA 0.325 56.727 56.400 0.002 0.000 0.959 226 E CB 0.390 30.091 29.700 0.001 0.000 0.958 226 E HN 0.260 nan 8.360 nan 0.000 0.447 227 E N 2.109 122.314 120.200 0.008 0.000 2.415 227 E HA 0.404 4.753 4.350 -0.002 0.000 0.302 227 E C -1.352 175.261 176.600 0.021 0.000 0.907 227 E CA -1.013 55.394 56.400 0.011 0.000 0.798 227 E CB 0.996 30.701 29.700 0.008 0.000 1.315 227 E HN 0.440 nan 8.360 nan 0.000 0.396 228 R N 1.474 121.988 120.500 0.023 0.000 2.826 228 R HA 0.648 4.987 4.340 -0.002 0.000 0.269 228 R C -0.219 176.095 176.300 0.024 0.000 1.031 228 R CA -0.565 55.556 56.100 0.034 0.000 0.900 228 R CB -0.596 29.719 30.300 0.024 0.000 1.318 228 R HN 0.512 nan 8.270 nan 0.000 0.447 229 G N 0.461 109.268 108.800 0.013 0.000 2.442 229 G HA2 0.531 4.489 3.960 -0.002 0.000 0.249 229 G HA3 0.531 4.489 3.960 -0.002 0.000 0.249 229 G C 0.101 174.988 174.900 -0.022 0.000 1.263 229 G CA -0.576 44.516 45.100 -0.012 0.000 0.846 229 G HN 0.699 nan 8.290 nan 0.000 0.555 230 I N -0.992 119.565 120.570 -0.021 0.000 3.067 230 I HA 0.697 4.866 4.170 -0.002 0.000 0.312 230 I C -0.731 175.364 176.117 -0.038 0.000 1.073 230 I CA -1.553 59.730 61.300 -0.029 0.000 1.016 230 I CB 2.306 40.289 38.000 -0.029 0.000 1.227 230 I HN 0.236 nan 8.210 nan 0.000 0.456 231 I N 3.400 123.942 120.570 -0.046 0.000 2.359 231 I HA 0.433 4.602 4.170 -0.002 0.000 0.294 231 I C -0.458 175.602 176.117 -0.095 0.000 0.987 231 I CA -0.398 60.868 61.300 -0.056 0.000 1.225 231 I CB 1.577 39.550 38.000 -0.045 0.000 1.366 231 I HN 0.383 nan 8.210 nan 0.000 0.466 232 I N 6.616 127.110 120.570 -0.126 0.000 2.498 232 I HA 0.455 4.623 4.170 -0.002 0.000 0.290 232 I C -0.768 175.165 176.117 -0.306 0.000 1.032 232 I CA -0.847 60.304 61.300 -0.247 0.000 1.073 232 I CB 2.142 39.971 38.000 -0.286 0.000 1.251 232 I HN 0.155 nan 8.210 nan 0.000 0.426 233 V N 6.249 125.938 119.914 -0.375 0.000 2.628 233 V HA 0.460 4.578 4.120 -0.002 0.000 0.306 233 V C -0.903 174.919 176.094 -0.452 0.000 1.045 233 V CA -0.509 61.618 62.300 -0.289 0.000 0.905 233 V CB 2.148 33.882 31.823 -0.148 0.000 0.997 233 V HN 0.421 nan 8.190 nan 0.000 0.436 234 F N 2.737 122.689 119.950 0.004 0.000 2.430 234 F HA 0.561 5.087 4.527 -0.002 0.000 0.362 234 F C 0.448 176.256 175.800 0.013 0.000 1.103 234 F CA -0.181 57.826 58.000 0.012 0.000 1.045 234 F CB 1.999 41.010 39.000 0.018 0.000 1.276 234 F HN 0.504 nan 8.300 nan 0.000 0.444 235 T N 1.475 116.122 114.554 0.156 0.000 2.718 235 T HA 0.873 5.222 4.350 -0.002 0.000 0.267 235 T C -0.093 174.656 174.700 0.083 0.000 0.957 235 T CA 0.285 62.436 62.100 0.086 0.000 1.025 235 T CB 1.417 70.294 68.868 0.015 0.000 1.355 235 T HN 1.051 nan 8.240 nan 0.000 0.572 236 G N 0.650 109.476 108.800 0.043 0.000 2.655 236 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.680 236 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.680 236 G C 0.098 175.028 174.900 0.050 0.000 1.302 236 G CA 0.106 45.232 45.100 0.042 0.000 0.872 236 G HN 0.765 nan 8.290 nan 0.000 0.540 237 N N 0.085 118.811 118.700 0.044 0.000 2.325 237 N HA 0.204 4.942 4.740 -0.002 0.000 0.182 237 N C 1.365 176.909 175.510 0.056 0.000 1.088 237 N CA 0.249 53.324 53.050 0.042 0.000 0.879 237 N CB 0.564 39.065 38.487 0.023 0.000 0.983 237 N HN 0.860 nan 8.380 nan 0.000 0.471 238 G N 1.425 110.268 108.800 0.071 0.000 2.527 238 G HA2 0.050 4.009 3.960 -0.002 0.000 0.248 238 G HA3 0.050 4.009 3.960 -0.002 0.000 0.248 238 G C -0.198 174.767 174.900 0.109 0.000 1.231 238 G CA -0.350 44.809 45.100 0.097 0.000 0.838 238 G HN 0.086 nan 8.290 nan 0.000 0.570 239 K N -0.000 120.491 120.400 0.152 0.000 2.448 239 K HA 0.390 4.708 4.320 -0.002 0.000 0.278 239 K C 1.150 177.793 176.600 0.072 0.000 1.009 239 K CA 0.914 57.284 56.287 0.138 0.000 0.995 239 K CB 0.152 32.758 32.500 0.175 0.000 0.917 239 K HN 1.018 nan 8.250 nan 0.000 0.481 240 G N 3.059 111.888 108.800 0.049 0.000 2.273 240 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.162 240 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.162 240 G C 0.535 175.383 174.900 -0.086 0.000 1.006 240 G CA 0.164 45.252 45.100 -0.019 0.000 0.704 240 G HN 0.656 nan 8.290 nan 0.000 0.487 241 K N 0.251 120.650 120.400 -0.001 0.000 1.967 241 K HA 0.054 4.373 4.320 -0.002 0.000 0.212 241 K C 2.528 179.110 176.600 -0.030 0.000 1.044 241 K CA 1.850 58.145 56.287 0.013 0.000 0.942 241 K CB -0.560 32.029 32.500 0.148 0.000 0.726 241 K HN 0.162 nan 8.250 nan 0.000 0.440 242 T N 1.168 115.768 114.554 0.077 0.000 2.684 242 T HA -0.178 4.170 4.350 -0.002 0.000 0.267 242 T C 2.115 176.893 174.700 0.130 0.000 1.036 242 T CA 2.197 64.372 62.100 0.125 0.000 1.148 242 T CB -0.680 68.332 68.868 0.239 0.000 0.863 242 T HN 0.554 nan 8.240 nan 0.000 0.436 243 T N 1.087 115.706 114.554 0.108 0.000 2.778 243 T HA -0.103 4.246 4.350 -0.002 0.000 0.269 243 T C 2.110 176.792 174.700 -0.030 0.000 1.050 243 T CA 1.303 63.458 62.100 0.091 0.000 1.137 243 T CB -0.534 68.363 68.868 0.047 0.000 0.860 243 T HN 0.374 nan 8.240 nan 0.000 0.468 244 A N 1.107 123.764 122.820 -0.271 0.000 2.072 244 A HA 0.635 4.954 4.320 -0.002 0.000 0.216 244 A C 2.709 180.077 177.584 -0.359 0.000 1.156 244 A CA 1.105 52.859 52.037 -0.472 0.000 0.701 244 A CB -0.976 17.390 19.000 -1.056 0.000 0.816 244 A HN 0.696 nan 8.150 nan 0.000 0.458 245 A N -0.623 122.033 122.820 -0.273 0.000 1.873 245 A HA 0.004 4.323 4.320 -0.002 0.000 0.215 245 A C 1.934 179.430 177.584 -0.146 0.000 1.186 245 A CA 1.306 53.277 52.037 -0.110 0.000 0.616 245 A CB -0.779 18.131 19.000 -0.149 0.000 0.823 245 A HN 0.487 nan 8.150 nan 0.000 0.442 246 F N 0.235 120.199 119.950 0.024 0.000 2.216 246 F HA -0.073 4.453 4.527 -0.002 0.000 0.300 246 F C 2.578 178.392 175.800 0.023 0.000 1.085 246 F CA 0.794 58.818 58.000 0.040 0.000 1.326 246 F CB -0.235 38.800 39.000 0.059 0.000 1.027 246 F HN 0.348 nan 8.300 nan 0.000 0.497 247 G N -1.180 107.707 108.800 0.145 0.000 2.484 247 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.218 247 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.218 247 G C 1.543 176.491 174.900 0.080 0.000 1.130 247 G CA 1.199 46.352 45.100 0.087 0.000 0.784 247 G HN 0.265 nan 8.290 nan 0.000 0.543 248 T N 1.152 115.753 114.554 0.079 0.000 3.009 248 T HA 0.254 4.603 4.350 -0.002 0.000 0.258 248 T C 2.802 177.557 174.700 0.093 0.000 1.063 248 T CA 0.856 63.012 62.100 0.094 0.000 1.139 248 T CB -0.057 68.887 68.868 0.127 0.000 0.890 248 T HN 0.308 nan 8.240 nan 0.000 0.471 249 A N 2.104 124.978 122.820 0.089 0.000 1.851 249 A HA 0.096 4.415 4.320 -0.002 0.000 0.216 249 A C 2.698 180.344 177.584 0.103 0.000 1.195 249 A CA 1.958 54.055 52.037 0.100 0.000 0.622 249 A CB -1.369 17.727 19.000 0.161 0.000 0.831 249 A HN 0.490 nan 8.150 nan 0.000 0.444 250 A N -0.214 122.672 122.820 0.110 0.000 1.917 250 A HA -0.263 4.055 4.320 -0.002 0.000 0.219 250 A C 2.267 179.862 177.584 0.019 0.000 1.182 250 A CA 2.223 54.288 52.037 0.046 0.000 0.633 250 A CB -0.576 18.448 19.000 0.041 0.000 0.819 250 A HN 0.633 nan 8.150 nan 0.000 0.448 251 R N -0.456 120.078 120.500 0.056 0.000 2.096 251 R HA -0.053 4.285 4.340 -0.002 0.000 0.235 251 R C 2.232 178.618 176.300 0.142 0.000 1.127 251 R CA 1.486 57.631 56.100 0.075 0.000 0.968 251 R CB -0.436 29.933 30.300 0.115 0.000 0.861 251 R HN 0.424 nan 8.270 nan 0.000 0.440 252 A N 0.519 123.425 122.820 0.143 0.000 1.855 252 A HA -0.089 4.229 4.320 -0.002 0.000 0.215 252 A C 2.288 179.949 177.584 0.128 0.000 1.191 252 A CA 1.557 53.693 52.037 0.166 0.000 0.613 252 A CB -0.760 18.308 19.000 0.114 0.000 0.829 252 A HN 0.209 nan 8.150 nan 0.000 0.442 253 V N 0.209 120.165 119.914 0.069 0.000 2.282 253 V HA -0.244 3.874 4.120 -0.002 0.000 0.249 253 V C 2.828 178.921 176.094 -0.001 0.000 1.057 253 V CA 2.124 64.448 62.300 0.040 0.000 1.032 253 V CB -1.545 30.272 31.823 -0.009 0.000 0.645 253 V HN 0.650 nan 8.190 nan 0.000 0.447 254 G N -1.240 107.509 108.800 -0.084 0.000 2.532 254 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.222 254 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.222 254 G C 1.087 175.796 174.900 -0.317 0.000 1.102 254 G CA 1.443 46.416 45.100 -0.212 0.000 0.742 254 G HN 0.731 nan 8.290 nan 0.000 0.577 255 H N -1.532 117.557 119.070 0.032 0.000 2.652 255 H HA 0.393 4.947 4.556 -0.002 0.000 0.274 255 H C 1.900 177.249 175.328 0.035 0.000 1.021 255 H CA 0.248 56.315 56.048 0.032 0.000 1.187 255 H CB 0.806 30.586 29.762 0.029 0.000 1.505 255 H HN 0.353 nan 8.280 nan 0.000 0.530 256 G N 0.761 109.631 108.800 0.117 0.000 2.175 256 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 256 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 256 G C 0.160 175.117 174.900 0.094 0.000 0.982 256 G CA -0.390 44.767 45.100 0.095 0.000 0.641 256 G HN 0.164 nan 8.290 nan 0.000 0.527 257 K N 0.641 121.108 120.400 0.112 0.000 2.258 257 K HA 0.273 4.592 4.320 -0.002 0.000 0.264 257 K C -0.037 176.617 176.600 0.091 0.000 1.007 257 K CA -0.428 55.918 56.287 0.097 0.000 0.941 257 K CB 0.377 32.940 32.500 0.105 0.000 0.966 257 K HN 0.182 nan 8.250 nan 0.000 0.480 258 N N 1.041 119.791 118.700 0.085 0.000 2.426 258 N HA 0.275 5.014 4.740 -0.002 0.000 0.275 258 N C -0.733 174.823 175.510 0.076 0.000 1.019 258 N CA -0.372 52.727 53.050 0.081 0.000 0.941 258 N CB 1.394 39.924 38.487 0.072 0.000 1.123 258 N HN 0.141 nan 8.380 nan 0.000 0.486 259 V N -0.057 119.902 119.914 0.074 0.000 2.876 259 V HA 0.817 4.936 4.120 -0.002 0.000 0.312 259 V C 0.379 176.496 176.094 0.038 0.000 1.085 259 V CA -0.977 61.356 62.300 0.054 0.000 0.945 259 V CB 2.251 34.116 31.823 0.069 0.000 1.017 259 V HN 0.712 nan 8.190 nan 0.000 0.428 260 G N 1.703 110.500 108.800 -0.007 0.000 2.566 260 G HA2 0.676 4.635 3.960 -0.002 0.000 0.311 260 G HA3 0.676 4.635 3.960 -0.002 0.000 0.311 260 G C -1.546 173.278 174.900 -0.127 0.000 1.322 260 G CA -0.526 44.546 45.100 -0.046 0.000 0.969 260 G HN 0.555 nan 8.290 nan 0.000 0.490 261 V N 1.594 121.360 119.914 -0.248 0.000 2.680 261 V HA 0.643 4.762 4.120 -0.002 0.000 0.309 261 V C -0.474 175.450 176.094 -0.283 0.000 1.052 261 V CA -0.824 61.260 62.300 -0.360 0.000 0.908 261 V CB 1.925 33.257 31.823 -0.819 0.000 1.001 261 V HN 0.542 nan 8.190 nan 0.000 0.431 262 V N 4.240 124.038 119.914 -0.194 0.000 2.531 262 V HA 0.430 4.548 4.120 -0.002 0.000 0.301 262 V C -0.565 175.394 176.094 -0.225 0.000 1.034 262 V CA -0.466 61.703 62.300 -0.220 0.000 0.865 262 V CB 2.003 33.688 31.823 -0.230 0.000 0.995 262 V HN 0.956 nan 8.190 nan 0.000 0.424 263 Q N 4.855 124.528 119.800 -0.210 0.000 2.372 263 Q HA 0.353 4.691 4.340 -0.002 0.000 0.259 263 Q C -0.150 175.756 176.000 -0.156 0.000 0.993 263 Q CA -0.461 55.303 55.803 -0.065 0.000 0.854 263 Q CB 1.373 30.171 28.738 0.100 0.000 1.231 263 Q HN 0.766 nan 8.270 nan 0.000 0.462 264 F N 1.086 121.082 119.950 0.077 0.000 2.546 264 F HA 0.029 4.555 4.527 -0.002 0.000 0.298 264 F C 0.645 176.381 175.800 -0.107 0.000 1.120 264 F CA 0.436 58.443 58.000 0.011 0.000 1.456 264 F CB -0.048 38.968 39.000 0.027 0.000 1.088 264 F HN 0.352 nan 8.300 nan 0.000 0.572 265 I N -0.163 120.453 120.570 0.077 0.000 2.545 265 I HA 0.267 4.435 4.170 -0.002 0.000 0.292 265 I C -0.325 175.795 176.117 0.006 0.000 1.040 265 I CA -1.162 60.129 61.300 -0.015 0.000 1.068 265 I CB 2.180 40.183 38.000 0.004 0.000 1.251 265 I HN -0.276 nan 8.210 nan 0.000 0.424 266 K N 4.997 125.382 120.400 -0.025 0.000 2.334 266 K HA 0.619 4.937 4.320 -0.002 0.000 0.265 266 K C 0.091 176.672 176.600 -0.032 0.000 1.039 266 K CA -0.360 55.921 56.287 -0.009 0.000 0.920 266 K CB 1.076 33.570 32.500 -0.011 0.000 1.160 266 K HN 0.700 nan 8.250 nan 0.000 0.451 267 G N 1.763 110.552 108.800 -0.018 0.000 2.716 267 G HA2 -0.003 3.955 3.960 -0.002 0.000 0.251 267 G HA3 -0.003 3.955 3.960 -0.002 0.000 0.251 267 G C 0.326 175.106 174.900 -0.199 0.000 1.224 267 G CA -0.341 44.716 45.100 -0.072 0.000 0.891 267 G HN 0.730 nan 8.290 nan 0.000 0.561 268 T N -0.864 113.426 114.554 -0.439 0.000 3.014 268 T HA 0.066 4.414 4.350 -0.002 0.000 0.263 268 T C 0.445 174.638 174.700 -0.846 0.000 1.078 268 T CA 0.607 62.220 62.100 -0.811 0.000 1.135 268 T CB 0.024 67.998 68.868 -1.489 0.000 0.895 268 T HN 0.456 nan 8.240 nan 0.000 0.480 269 W N 1.049 122.222 121.300 -0.212 0.000 3.164 269 W HA 0.466 5.124 4.660 -0.002 0.000 0.325 269 W C -2.489 174.004 176.519 -0.043 0.000 1.228 269 W CA -2.276 54.969 57.345 -0.168 0.000 1.024 269 W CB -0.845 28.401 29.460 -0.356 0.000 1.534 269 W HN -0.182 nan 8.180 nan 0.000 0.614 270 P HA 0.058 nan 4.420 nan 0.000 0.271 270 P C -0.523 176.865 177.300 0.148 0.000 1.216 270 P CA 0.041 63.236 63.100 0.157 0.000 0.776 270 P CB 0.474 32.246 31.700 0.121 0.000 0.881 271 N N 0.808 119.540 118.700 0.052 0.000 2.807 271 N HA 0.155 4.894 4.740 -0.002 0.000 0.259 271 N C 1.693 177.150 175.510 -0.087 0.000 1.149 271 N CA -0.234 52.813 53.050 -0.006 0.000 1.042 271 N CB -0.219 38.246 38.487 -0.037 0.000 1.367 271 N HN 0.492 nan 8.380 nan 0.000 0.516 272 G N 1.881 110.649 108.800 -0.053 0.000 2.505 272 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.220 272 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.220 272 G C 1.218 176.014 174.900 -0.172 0.000 1.145 272 G CA 1.007 46.052 45.100 -0.091 0.000 0.761 272 G HN 0.554 nan 8.290 nan 0.000 0.571 273 E N -0.228 119.816 120.200 -0.261 0.000 2.072 273 E HA -0.014 4.335 4.350 -0.002 0.000 0.191 273 E C 2.410 178.783 176.600 -0.378 0.000 0.985 273 E CA 0.923 57.093 56.400 -0.383 0.000 0.801 273 E CB -0.226 28.919 29.700 -0.925 0.000 0.750 273 E HN 0.458 nan 8.360 nan 0.000 0.452 274 R N 0.981 121.153 120.500 -0.548 0.000 2.073 274 R HA -0.141 4.197 4.340 -0.002 0.000 0.234 274 R C 1.857 177.805 176.300 -0.588 0.000 1.134 274 R CA 1.925 57.370 56.100 -1.092 0.000 0.952 274 R CB -0.238 29.569 30.300 -0.821 0.000 0.850 274 R HN 0.223 nan 8.270 nan 0.000 0.433 275 N N 0.215 118.718 118.700 -0.329 0.000 2.021 275 N HA -0.251 4.488 4.740 -0.002 0.000 0.198 275 N C 1.840 177.268 175.510 -0.136 0.000 1.041 275 N CA 1.579 54.515 53.050 -0.190 0.000 0.862 275 N CB -0.247 38.169 38.487 -0.119 0.000 1.048 275 N HN 0.135 nan 8.380 nan 0.000 0.427 276 L N 1.118 122.269 121.223 -0.119 0.000 2.027 276 L HA -0.057 4.281 4.340 -0.002 0.000 0.206 276 L C 1.867 178.749 176.870 0.021 0.000 1.074 276 L CA 1.453 56.269 54.840 -0.041 0.000 0.745 276 L CB -0.204 41.823 42.059 -0.055 0.000 0.898 276 L HN 0.210 nan 8.230 nan 0.000 0.433 277 L N -1.173 120.030 121.223 -0.034 0.000 2.307 277 L HA -0.046 4.292 4.340 -0.002 0.000 0.211 277 L C 2.403 179.362 176.870 0.148 0.000 1.099 277 L CA 0.649 55.548 54.840 0.099 0.000 0.816 277 L CB -0.415 41.797 42.059 0.255 0.000 0.952 277 L HN 0.379 nan 8.230 nan 0.000 0.455 278 E N 1.028 121.190 120.200 -0.063 0.000 2.023 278 E HA -0.220 4.128 4.350 -0.002 0.000 0.196 278 E C -0.707 175.932 176.600 0.065 0.000 1.003 278 E CA 1.634 58.027 56.400 -0.012 0.000 0.809 278 E CB -0.594 28.998 29.700 -0.180 0.000 0.755 278 E HN 0.253 nan 8.360 nan 0.000 0.449 279 P HA -0.185 nan 4.420 nan 0.000 0.219 279 P C 0.360 177.637 177.300 -0.039 0.000 1.144 279 P CA 1.404 64.496 63.100 -0.013 0.000 0.806 279 P CB -0.179 31.491 31.700 -0.050 0.000 0.771 280 H N -1.880 117.205 119.070 0.025 0.000 2.539 280 H HA 0.216 4.771 4.556 -0.002 0.000 0.267 280 H C 1.106 176.464 175.328 0.051 0.000 0.982 280 H CA 0.819 56.889 56.048 0.037 0.000 1.146 280 H CB -0.048 29.743 29.762 0.048 0.000 1.382 280 H HN 0.179 nan 8.280 nan 0.000 0.577 281 G N 1.048 109.937 108.800 0.149 0.000 2.164 281 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.212 281 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.212 281 G C -0.185 174.806 174.900 0.152 0.000 1.031 281 G CA 0.053 45.224 45.100 0.117 0.000 0.730 281 G HN 0.179 nan 8.290 nan 0.000 0.501 282 V N 0.895 120.938 119.914 0.215 0.000 2.311 282 V HA 0.416 4.535 4.120 -0.002 0.000 0.275 282 V C 0.695 177.003 176.094 0.358 0.000 1.022 282 V CA -0.676 61.789 62.300 0.274 0.000 0.830 282 V CB 1.565 33.623 31.823 0.392 0.000 1.012 282 V HN 0.477 nan 8.190 nan 0.000 0.452 283 E N 3.643 123.974 120.200 0.218 0.000 2.354 283 E HA 0.313 4.661 4.350 -0.002 0.000 0.269 283 E C -1.484 175.264 176.600 0.247 0.000 1.036 283 E CA -0.365 56.159 56.400 0.207 0.000 0.876 283 E CB 0.662 30.399 29.700 0.062 0.000 1.009 283 E HN 0.470 nan 8.360 nan 0.000 0.416 284 F N 2.826 122.775 119.950 -0.003 0.000 2.427 284 F HA 0.231 4.757 4.527 -0.002 0.000 0.348 284 F C -0.161 175.609 175.800 -0.050 0.000 1.125 284 F CA -0.785 57.218 58.000 0.005 0.000 0.989 284 F CB 1.765 40.780 39.000 0.025 0.000 1.165 284 F HN 0.273 nan 8.300 nan 0.000 0.442 285 Q N 3.759 123.563 119.800 0.007 0.000 2.425 285 Q HA 0.458 4.797 4.340 -0.002 0.000 0.254 285 Q C -0.577 175.411 176.000 -0.020 0.000 1.032 285 Q CA -0.370 55.410 55.803 -0.039 0.000 0.798 285 Q CB 1.858 30.540 28.738 -0.093 0.000 1.210 285 Q HN 0.380 nan 8.270 nan 0.000 0.491 286 V N 2.508 122.442 119.914 0.034 0.000 2.834 286 V HA 0.454 4.573 4.120 -0.002 0.000 0.313 286 V C 0.306 176.404 176.094 0.007 0.000 1.060 286 V CA -1.026 61.289 62.300 0.024 0.000 0.989 286 V CB 1.645 33.518 31.823 0.084 0.000 1.041 286 V HN 0.741 nan 8.190 nan 0.000 0.459 287 M N 3.489 123.079 119.600 -0.017 0.000 2.211 287 M HA 0.617 5.095 4.480 -0.002 0.000 0.356 287 M C 0.230 176.539 176.300 0.015 0.000 1.216 287 M CA 0.286 55.583 55.300 -0.006 0.000 1.134 287 M CB 0.660 33.237 32.600 -0.039 0.000 1.564 287 M HN 0.838 nan 8.290 nan 0.000 0.463 288 A N 4.044 126.884 122.820 0.032 0.000 2.520 288 A HA 0.341 4.660 4.320 -0.002 0.000 0.235 288 A C 0.371 177.971 177.584 0.026 0.000 1.065 288 A CA -0.098 51.956 52.037 0.029 0.000 0.764 288 A CB -0.517 18.501 19.000 0.029 0.000 1.002 288 A HN 0.904 nan 8.150 nan 0.000 0.502 289 T N 0.712 115.273 114.554 0.011 0.000 2.734 289 T HA 0.419 4.768 4.350 -0.002 0.000 0.314 289 T C 1.550 176.257 174.700 0.012 0.000 1.057 289 T CA 1.310 63.412 62.100 0.003 0.000 1.047 289 T CB 0.355 69.215 68.868 -0.015 0.000 0.991 289 T HN 2.102 nan 8.240 nan 0.000 0.540 290 G N 0.895 109.702 108.800 0.012 0.000 2.168 290 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.257 290 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.257 290 G C 0.123 175.035 174.900 0.020 0.000 0.997 290 G CA 0.130 45.235 45.100 0.009 0.000 0.708 290 G HN 0.745 nan 8.290 nan 0.000 0.520 291 F N 2.844 122.710 119.950 -0.139 0.000 2.608 291 F HA 0.421 4.946 4.527 -0.003 0.000 0.380 291 F C 1.356 177.016 175.800 -0.233 0.000 1.083 291 F CA 0.804 58.646 58.000 -0.262 0.000 1.266 291 F CB 0.643 39.397 39.000 -0.410 0.000 1.076 291 F HN 0.299 nan 8.300 nan 0.000 0.574 292 T N 2.219 116.538 114.554 -0.392 0.000 2.907 292 T HA 0.187 4.536 4.350 -0.002 0.000 0.284 292 T C 0.012 174.614 174.700 -0.163 0.000 1.004 292 T CA -0.650 61.357 62.100 -0.156 0.000 1.063 292 T CB 0.959 69.734 68.868 -0.154 0.000 0.992 292 T HN 0.738 nan 8.240 nan 0.000 0.483 293 W N 0.673 122.016 121.300 0.071 0.000 3.278 293 W HA 0.251 4.909 4.660 -0.003 0.000 0.308 293 W C 0.386 176.984 176.519 0.132 0.000 1.253 293 W CA -0.756 56.689 57.345 0.167 0.000 1.759 293 W CB -0.235 29.310 29.460 0.141 0.000 1.093 293 W HN 0.745 nan 8.180 nan 0.000 0.648 294 E N -0.032 120.282 120.200 0.189 0.000 2.480 294 E HA 0.005 4.353 4.350 -0.002 0.000 0.258 294 E C 1.168 177.822 176.600 0.090 0.000 0.984 294 E CA 0.459 56.926 56.400 0.112 0.000 0.930 294 E CB 0.801 30.534 29.700 0.056 0.000 0.936 294 E HN -0.075 nan 8.360 nan 0.000 0.466 295 T N 2.863 117.474 114.554 0.094 0.000 2.665 295 T HA -0.295 4.053 4.350 -0.002 0.000 0.268 295 T C 1.784 176.505 174.700 0.034 0.000 1.035 295 T CA 1.811 63.951 62.100 0.065 0.000 1.151 295 T CB -0.181 68.721 68.868 0.058 0.000 0.862 295 T HN 0.571 nan 8.240 nan 0.000 0.438 296 Q N 1.635 121.451 119.800 0.026 0.000 2.173 296 Q HA -0.130 4.208 4.340 -0.002 0.000 0.208 296 Q C 1.108 177.104 176.000 -0.007 0.000 0.989 296 Q CA 1.512 57.320 55.803 0.008 0.000 0.872 296 Q CB -0.241 28.501 28.738 0.007 0.000 0.909 296 Q HN 0.367 nan 8.270 nan 0.000 0.420 297 N N -0.421 118.268 118.700 -0.018 0.000 2.328 297 N HA 0.144 4.883 4.740 -0.002 0.000 0.247 297 N C 0.250 175.716 175.510 -0.074 0.000 1.165 297 N CA -0.014 53.000 53.050 -0.060 0.000 0.873 297 N CB 0.286 38.715 38.487 -0.096 0.000 1.125 297 N HN 0.289 nan 8.380 nan 0.000 0.513 298 R N 0.824 121.325 120.500 0.001 0.000 2.105 298 R HA -0.123 4.216 4.340 -0.002 0.000 0.239 298 R C 1.754 178.063 176.300 0.015 0.000 1.135 298 R CA 1.043 57.188 56.100 0.075 0.000 0.967 298 R CB 0.045 30.394 30.300 0.082 0.000 0.861 298 R HN 0.382 nan 8.270 nan 0.000 0.442 299 E N 0.650 120.840 120.200 -0.017 0.000 2.058 299 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 299 E C 1.982 178.544 176.600 -0.063 0.000 0.997 299 E CA 1.317 57.703 56.400 -0.024 0.000 0.801 299 E CB -0.020 29.667 29.700 -0.022 0.000 0.746 299 E HN 0.390 nan 8.360 nan 0.000 0.450 300 A N 1.330 124.087 122.820 -0.106 0.000 1.898 300 A HA -0.195 4.123 4.320 -0.002 0.000 0.216 300 A C 1.810 179.250 177.584 -0.240 0.000 1.181 300 A CA 1.801 53.753 52.037 -0.142 0.000 0.620 300 A CB -0.421 18.493 19.000 -0.143 0.000 0.819 300 A HN 0.237 nan 8.150 nan 0.000 0.442 301 D N -0.515 119.632 120.400 -0.420 0.000 2.144 301 D HA -0.082 4.557 4.640 -0.002 0.000 0.200 301 D C 1.938 177.954 176.300 -0.474 0.000 0.978 301 D CA 1.809 55.287 54.000 -0.871 0.000 0.833 301 D CB -0.646 39.164 40.800 -1.649 0.000 0.961 301 D HN 0.399 nan 8.370 nan 0.000 0.470 302 T N 0.750 115.206 114.554 -0.163 0.000 2.821 302 T HA -0.041 4.307 4.350 -0.002 0.000 0.267 302 T C 2.026 176.742 174.700 0.027 0.000 1.046 302 T CA 1.164 63.290 62.100 0.043 0.000 1.139 302 T CB -0.137 68.809 68.868 0.131 0.000 0.871 302 T HN 0.174 nan 8.240 nan 0.000 0.454 303 A N 1.814 124.622 122.820 -0.019 0.000 1.858 303 A HA 0.118 4.436 4.320 -0.002 0.000 0.216 303 A C 2.703 180.301 177.584 0.022 0.000 1.190 303 A CA 1.910 53.950 52.037 0.004 0.000 0.617 303 A CB -1.329 17.661 19.000 -0.017 0.000 0.827 303 A HN 0.491 nan 8.150 nan 0.000 0.443 304 A N -0.951 121.865 122.820 -0.006 0.000 1.903 304 A HA -0.295 4.023 4.320 -0.002 0.000 0.219 304 A C 2.455 180.104 177.584 0.109 0.000 1.191 304 A CA 2.056 54.114 52.037 0.036 0.000 0.638 304 A CB -1.572 17.441 19.000 0.022 0.000 0.823 304 A HN 0.879 nan 8.150 nan 0.000 0.451 305 C N -0.971 118.413 119.300 0.140 0.000 2.413 305 C HA -0.150 4.308 4.460 -0.002 0.000 0.278 305 C C 2.707 177.869 174.990 0.287 0.000 1.224 305 C CA 1.804 60.964 59.018 0.235 0.000 1.732 305 C CB -1.065 26.797 27.740 0.205 0.000 2.050 305 C HN 0.598 nan 8.230 nan 0.000 0.463 306 M N 1.138 120.867 119.600 0.214 0.000 2.267 306 M HA -0.058 4.420 4.480 -0.002 0.000 0.263 306 M C 2.330 178.743 176.300 0.188 0.000 1.063 306 M CA 1.793 57.240 55.300 0.245 0.000 1.090 306 M CB -1.821 30.876 32.600 0.161 0.000 1.392 306 M HN 0.616 nan 8.290 nan 0.000 0.422 307 A N 0.034 122.915 122.820 0.102 0.000 1.841 307 A HA -0.082 4.236 4.320 -0.002 0.000 0.214 307 A C 2.321 179.855 177.584 -0.083 0.000 1.195 307 A CA 1.946 53.976 52.037 -0.013 0.000 0.611 307 A CB -1.018 17.984 19.000 0.003 0.000 0.835 307 A HN 0.291 nan 8.150 nan 0.000 0.443 308 V N -1.048 118.895 119.914 0.049 0.000 2.380 308 V HA -0.305 3.814 4.120 -0.002 0.000 0.251 308 V C 2.294 178.443 176.094 0.092 0.000 1.063 308 V CA 1.800 64.116 62.300 0.027 0.000 1.055 308 V CB -1.356 30.394 31.823 -0.121 0.000 0.657 308 V HN 0.821 nan 8.190 nan 0.000 0.455 309 W N 0.777 122.157 121.300 0.134 0.000 2.364 309 W HA -0.213 4.446 4.660 -0.002 0.000 0.281 309 W C 2.352 178.905 176.519 0.057 0.000 1.219 309 W CA 1.726 59.198 57.345 0.213 0.000 1.220 309 W CB -0.068 29.544 29.460 0.253 0.000 1.127 309 W HN 0.304 nan 8.180 nan 0.000 0.556 310 Q N 0.069 119.748 119.800 -0.202 0.000 1.975 310 Q HA -0.233 4.105 4.340 -0.002 0.000 0.205 310 Q C 2.039 177.853 176.000 -0.311 0.000 0.990 310 Q CA 1.917 57.513 55.803 -0.344 0.000 0.845 310 Q CB -1.456 27.070 28.738 -0.353 0.000 0.913 310 Q HN 0.430 nan 8.270 nan 0.000 0.420 311 H N -0.667 118.322 119.070 -0.136 0.000 2.321 311 H HA -0.135 4.420 4.556 -0.002 0.000 0.295 311 H C 2.015 177.235 175.328 -0.180 0.000 1.102 311 H CA 1.566 57.538 56.048 -0.127 0.000 1.266 311 H CB -0.953 28.756 29.762 -0.089 0.000 1.363 311 H HN 0.450 nan 8.280 nan 0.000 0.492 312 G N 0.945 109.695 108.800 -0.083 0.000 2.442 312 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.219 312 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.219 312 G C 1.784 176.455 174.900 -0.382 0.000 1.141 312 G CA 0.809 45.818 45.100 -0.152 0.000 0.763 312 G HN 0.367 nan 8.290 nan 0.000 0.554 313 K N -0.154 119.828 120.400 -0.697 0.000 2.097 313 K HA -0.064 4.254 4.320 -0.002 0.000 0.206 313 K C 2.540 178.958 176.600 -0.303 0.000 1.049 313 K CA 0.989 56.870 56.287 -0.677 0.000 0.933 313 K CB -0.135 31.911 32.500 -0.757 0.000 0.717 313 K HN 0.225 nan 8.250 nan 0.000 0.442 314 R N 1.099 121.473 120.500 -0.211 0.000 2.070 314 R HA -0.090 4.248 4.340 -0.002 0.000 0.233 314 R C 2.276 178.531 176.300 -0.074 0.000 1.137 314 R CA 1.608 57.648 56.100 -0.100 0.000 0.945 314 R CB -0.142 30.138 30.300 -0.034 0.000 0.845 314 R HN 0.127 nan 8.270 nan 0.000 0.430 315 M N 0.606 120.165 119.600 -0.070 0.000 2.108 315 M HA -0.197 4.282 4.480 -0.002 0.000 0.261 315 M C 2.323 178.590 176.300 -0.054 0.000 1.066 315 M CA 1.546 56.817 55.300 -0.048 0.000 1.107 315 M CB -0.283 32.292 32.600 -0.042 0.000 1.356 315 M HN 0.237 nan 8.290 nan 0.000 0.406 316 L N -0.310 120.864 121.223 -0.081 0.000 2.265 316 L HA -0.156 4.183 4.340 -0.002 0.000 0.215 316 L C 2.509 179.340 176.870 -0.064 0.000 1.117 316 L CA 0.854 55.653 54.840 -0.070 0.000 0.782 316 L CB -0.491 41.513 42.059 -0.092 0.000 0.914 316 L HN 0.313 nan 8.230 nan 0.000 0.441 317 A N -1.738 121.042 122.820 -0.068 0.000 2.169 317 A HA -0.044 4.275 4.320 -0.002 0.000 0.210 317 A C 0.636 178.204 177.584 -0.026 0.000 1.168 317 A CA -0.080 51.928 52.037 -0.048 0.000 0.813 317 A CB -0.113 18.854 19.000 -0.055 0.000 0.861 317 A HN 0.249 nan 8.150 nan 0.000 0.481 318 D N 0.423 120.811 120.400 -0.021 0.000 2.343 318 D HA 0.252 4.890 4.640 -0.002 0.000 0.255 318 D C -1.744 174.574 176.300 0.030 0.000 1.187 318 D CA -2.010 51.993 54.000 0.005 0.000 0.875 318 D CB 1.313 42.117 40.800 0.007 0.000 1.136 318 D HN 0.055 nan 8.370 nan 0.000 0.469 319 P HA -0.028 nan 4.420 nan 0.000 0.241 319 P C 1.279 178.699 177.300 0.201 0.000 1.191 319 P CA -0.004 63.191 63.100 0.158 0.000 0.771 319 P CB 0.399 32.184 31.700 0.141 0.000 0.929 320 L N -0.733 120.557 121.223 0.112 0.000 2.131 320 L HA 0.078 4.416 4.340 -0.002 0.000 0.206 320 L C 1.083 178.021 176.870 0.113 0.000 1.087 320 L CA 0.987 55.881 54.840 0.091 0.000 0.767 320 L CB -0.860 41.231 42.059 0.053 0.000 0.917 320 L HN -0.150 nan 8.230 nan 0.000 0.441 321 L N 0.670 121.953 121.223 0.101 0.000 2.410 321 L HA 0.052 4.391 4.340 -0.002 0.000 0.273 321 L C 0.757 177.698 176.870 0.118 0.000 1.144 321 L CA -0.020 54.869 54.840 0.081 0.000 0.863 321 L CB 0.342 42.420 42.059 0.033 0.000 1.140 321 L HN 0.182 nan 8.230 nan 0.000 0.463 322 D N 3.093 123.563 120.400 0.116 0.000 2.367 322 D HA 0.116 4.755 4.640 -0.002 0.000 0.207 322 D C 0.285 176.626 176.300 0.068 0.000 1.034 322 D CA 0.721 54.810 54.000 0.148 0.000 0.861 322 D CB 1.054 41.942 40.800 0.147 0.000 0.943 322 D HN 0.436 nan 8.370 nan 0.000 0.515 323 M N 1.144 120.770 119.600 0.043 0.000 2.371 323 M HA 0.284 4.763 4.480 -0.002 0.000 0.287 323 M C -2.370 173.930 176.300 0.000 0.000 1.149 323 M CA -0.509 54.803 55.300 0.019 0.000 0.929 323 M CB 2.727 35.346 32.600 0.033 0.000 1.683 323 M HN -0.404 nan 8.290 nan 0.000 0.470 324 V N 4.642 124.548 119.914 -0.014 0.000 2.487 324 V HA 0.597 4.716 4.120 -0.002 0.000 0.298 324 V C -0.834 175.245 176.094 -0.025 0.000 1.028 324 V CA -0.741 61.546 62.300 -0.022 0.000 0.860 324 V CB 1.798 33.615 31.823 -0.009 0.000 0.991 324 V HN 0.677 nan 8.190 nan 0.000 0.427 325 V N 6.397 126.274 119.914 -0.062 0.000 2.350 325 V HA 0.434 4.553 4.120 -0.002 0.000 0.285 325 V C -0.194 175.879 176.094 -0.035 0.000 1.014 325 V CA -0.339 61.904 62.300 -0.094 0.000 0.831 325 V CB 1.548 33.219 31.823 -0.254 0.000 1.000 325 V HN 0.697 nan 8.190 nan 0.000 0.433 326 L N 3.896 125.165 121.223 0.078 0.000 2.417 326 L HA 0.432 4.771 4.340 -0.002 0.000 0.258 326 L C -0.092 176.935 176.870 0.263 0.000 1.088 326 L CA -0.375 54.622 54.840 0.260 0.000 0.975 326 L CB 0.647 42.912 42.059 0.343 0.000 1.341 326 L HN 0.543 nan 8.230 nan 0.000 0.431 327 D N 3.787 124.307 120.400 0.200 0.000 2.338 327 D HA 0.069 4.707 4.640 -0.002 0.000 0.255 327 D C 0.401 176.916 176.300 0.358 0.000 1.237 327 D CA 0.424 54.544 54.000 0.201 0.000 0.883 327 D CB 0.558 41.422 40.800 0.105 0.000 1.087 327 D HN 0.364 nan 8.370 nan 0.000 0.485 328 E N 2.108 122.511 120.200 0.337 0.000 2.759 328 E HA -0.225 4.123 4.350 -0.002 0.000 0.280 328 E C 0.955 177.801 176.600 0.410 0.000 1.009 328 E CA 0.160 56.816 56.400 0.426 0.000 0.849 328 E CB -1.812 28.104 29.700 0.361 0.000 1.415 328 E HN 0.547 nan 8.360 nan 0.000 0.412 329 L N 0.714 122.081 121.223 0.241 0.000 2.141 329 L HA -0.117 4.221 4.340 -0.002 0.000 0.209 329 L C 2.575 179.395 176.870 -0.082 0.000 1.094 329 L CA 2.716 57.467 54.840 -0.149 0.000 0.763 329 L CB -0.590 41.401 42.059 -0.113 0.000 0.908 329 L HN 0.396 nan 8.230 nan 0.000 0.437 330 T N -2.208 112.342 114.554 -0.005 0.000 2.685 330 T HA -0.313 4.036 4.350 -0.002 0.000 0.268 330 T C 1.748 176.427 174.700 -0.035 0.000 1.034 330 T CA 2.095 64.127 62.100 -0.114 0.000 1.149 330 T CB -1.188 67.498 68.868 -0.303 0.000 0.860 330 T HN 0.493 nan 8.240 nan 0.000 0.449 331 Y N 1.030 121.449 120.300 0.198 0.000 2.509 331 Y HA 0.268 4.817 4.550 -0.002 0.000 0.293 331 Y C 2.697 178.876 175.900 0.465 0.000 1.133 331 Y CA -0.104 58.257 58.100 0.435 0.000 1.283 331 Y CB -0.853 37.898 38.460 0.485 0.000 1.001 331 Y HN 0.143 nan 8.280 nan 0.000 0.555 332 M N -0.913 118.886 119.600 0.331 0.000 2.156 332 M HA -0.106 4.372 4.480 -0.002 0.000 0.264 332 M C 2.075 178.452 176.300 0.128 0.000 1.067 332 M CA 0.993 56.404 55.300 0.185 0.000 1.131 332 M CB -0.985 31.514 32.600 -0.170 0.000 1.368 332 M HN 0.213 nan 8.290 nan 0.000 0.416 333 V N 0.602 120.512 119.914 -0.006 0.000 2.346 333 V HA -0.117 4.001 4.120 -0.002 0.000 0.244 333 V C 2.690 178.801 176.094 0.028 0.000 1.037 333 V CA 1.616 63.886 62.300 -0.050 0.000 1.029 333 V CB -1.154 30.602 31.823 -0.113 0.000 0.663 333 V HN 0.461 nan 8.190 nan 0.000 0.454 334 A N -1.238 121.618 122.820 0.060 0.000 2.076 334 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 334 A C 1.757 179.251 177.584 -0.151 0.000 1.160 334 A CA 1.693 53.699 52.037 -0.053 0.000 0.653 334 A CB -0.631 18.300 19.000 -0.115 0.000 0.801 334 A HN 0.697 nan 8.150 nan 0.000 0.455 335 Y N -0.784 119.572 120.300 0.092 0.000 2.607 335 Y HA 0.179 4.728 4.550 -0.002 0.000 0.266 335 Y C 0.160 175.904 175.900 -0.260 0.000 1.178 335 Y CA -0.292 57.800 58.100 -0.014 0.000 1.226 335 Y CB 0.461 39.005 38.460 0.139 0.000 1.144 335 Y HN 0.301 nan 8.280 nan 0.000 0.528 336 D N -1.311 119.075 120.400 -0.024 0.000 3.012 336 D HA -0.277 4.362 4.640 -0.002 0.000 0.222 336 D C 0.174 176.442 176.300 -0.053 0.000 1.167 336 D CA 1.083 55.038 54.000 -0.075 0.000 0.854 336 D CB -1.587 39.144 40.800 -0.115 0.000 1.107 336 D HN 0.550 nan 8.370 nan 0.000 0.421 337 Y N -0.505 119.844 120.300 0.083 0.000 2.482 337 Y HA 0.291 4.840 4.550 -0.002 0.000 0.270 337 Y C 1.185 177.074 175.900 -0.018 0.000 1.152 337 Y CA -0.143 57.989 58.100 0.052 0.000 1.292 337 Y CB 0.657 39.185 38.460 0.114 0.000 1.070 337 Y HN 0.109 nan 8.280 nan 0.000 0.528 338 L N 0.696 121.949 121.223 0.051 0.000 2.565 338 L HA 0.542 4.880 4.340 -0.002 0.000 0.261 338 L C -3.161 173.596 176.870 -0.189 0.000 0.932 338 L CA -2.112 52.652 54.840 -0.127 0.000 0.878 338 L CB 1.857 43.743 42.059 -0.287 0.000 1.333 338 L HN -0.355 nan 8.230 nan 0.000 0.409 339 P HA 0.121 nan 4.420 nan 0.000 0.271 339 P C 0.591 177.740 177.300 -0.251 0.000 1.233 339 P CA -0.209 62.785 63.100 -0.177 0.000 0.764 339 P CB 1.183 32.816 31.700 -0.112 0.000 0.825 340 L N 4.656 125.748 121.223 -0.218 0.000 2.046 340 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 340 L C 2.236 178.985 176.870 -0.201 0.000 1.077 340 L CA 1.890 56.576 54.840 -0.255 0.000 0.747 340 L CB -0.911 40.957 42.059 -0.319 0.000 0.896 340 L HN 0.387 nan 8.230 nan 0.000 0.432 341 E N -0.109 120.008 120.200 -0.139 0.000 2.118 341 E HA -0.302 4.046 4.350 -0.002 0.000 0.195 341 E C 1.704 178.283 176.600 -0.035 0.000 0.992 341 E CA 1.795 58.145 56.400 -0.083 0.000 0.804 341 E CB -0.573 29.095 29.700 -0.052 0.000 0.741 341 E HN 0.746 nan 8.360 nan 0.000 0.458 342 E N 0.596 120.777 120.200 -0.032 0.000 2.013 342 E HA -0.167 4.182 4.350 -0.002 0.000 0.202 342 E C 2.359 179.053 176.600 0.157 0.000 1.018 342 E CA 1.926 58.380 56.400 0.090 0.000 0.834 342 E CB -0.076 29.667 29.700 0.072 0.000 0.770 342 E HN 0.147 nan 8.360 nan 0.000 0.459 343 V N 2.056 121.902 119.914 -0.112 0.000 2.282 343 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 343 V C 2.368 178.498 176.094 0.059 0.000 1.057 343 V CA 1.553 63.817 62.300 -0.061 0.000 1.032 343 V CB -0.529 31.094 31.823 -0.334 0.000 0.645 343 V HN 0.334 nan 8.190 nan 0.000 0.447 344 I N 1.148 121.699 120.570 -0.032 0.000 2.208 344 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 344 I C 2.659 178.791 176.117 0.025 0.000 1.097 344 I CA 2.195 63.481 61.300 -0.023 0.000 1.363 344 I CB -1.420 36.539 38.000 -0.067 0.000 1.051 344 I HN 0.534 nan 8.210 nan 0.000 0.413 345 S N 1.822 117.553 115.700 0.051 0.000 2.345 345 S HA -0.095 4.374 4.470 -0.002 0.000 0.220 345 S C 2.354 177.001 174.600 0.079 0.000 1.031 345 S CA 0.962 59.198 58.200 0.059 0.000 0.996 345 S CB -0.880 62.358 63.200 0.063 0.000 0.882 345 S HN 0.426 nan 8.310 nan 0.000 0.445 346 A N 2.491 125.399 122.820 0.147 0.000 1.903 346 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 346 A C 2.326 179.963 177.584 0.089 0.000 1.191 346 A CA 1.765 53.881 52.037 0.132 0.000 0.638 346 A CB -1.156 17.983 19.000 0.230 0.000 0.823 346 A HN 0.523 nan 8.150 nan 0.000 0.451 347 L N -0.452 120.837 121.223 0.110 0.000 2.187 347 L HA -0.195 4.143 4.340 -0.002 0.000 0.213 347 L C 2.090 178.975 176.870 0.024 0.000 1.100 347 L CA 1.164 56.040 54.840 0.060 0.000 0.765 347 L CB -0.689 41.399 42.059 0.048 0.000 0.904 347 L HN 0.430 nan 8.230 nan 0.000 0.437 348 N N -0.035 118.681 118.700 0.026 0.000 2.354 348 N HA -0.052 4.687 4.740 -0.002 0.000 0.179 348 N C 1.779 177.292 175.510 0.005 0.000 1.021 348 N CA 1.278 54.334 53.050 0.011 0.000 0.887 348 N CB 0.144 38.638 38.487 0.011 0.000 0.974 348 N HN 0.293 nan 8.380 nan 0.000 0.437 349 A N 1.454 124.279 122.820 0.009 0.000 1.911 349 A HA -0.016 4.303 4.320 -0.002 0.000 0.212 349 A C 1.005 178.580 177.584 -0.015 0.000 1.189 349 A CA -0.057 51.980 52.037 -0.000 0.000 0.639 349 A CB -0.369 18.633 19.000 0.004 0.000 0.839 349 A HN 0.378 nan 8.150 nan 0.000 0.449 350 R N 0.654 121.140 120.500 -0.022 0.000 2.492 350 R HA -0.056 4.283 4.340 -0.002 0.000 0.272 350 R C -2.475 173.779 176.300 -0.076 0.000 0.965 350 R CA -0.193 55.877 56.100 -0.050 0.000 1.093 350 R CB -0.881 29.387 30.300 -0.053 0.000 0.868 350 R HN 0.101 nan 8.270 nan 0.000 0.425 351 P HA -0.017 nan 4.420 nan 0.000 0.264 351 P C 0.238 177.389 177.300 -0.248 0.000 1.183 351 P CA 0.640 63.634 63.100 -0.177 0.000 0.763 351 P CB 0.535 32.067 31.700 -0.279 0.000 0.807 352 G N 1.830 110.560 108.800 -0.117 0.000 3.262 352 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.222 352 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.222 352 G C 0.741 175.642 174.900 0.001 0.000 1.269 352 G CA 0.112 45.185 45.100 -0.045 0.000 1.032 352 G HN 0.829 nan 8.290 nan 0.000 0.502 353 H N -3.169 115.902 119.070 0.002 0.000 3.726 353 H HA 0.197 4.752 4.556 -0.002 0.000 0.262 353 H C 0.215 175.546 175.328 0.004 0.000 1.181 353 H CA -0.390 55.660 56.048 0.002 0.000 1.143 353 H CB 0.039 29.803 29.762 0.003 0.000 1.627 353 H HN 0.330 nan 8.280 nan 0.000 0.750 354 Q N 2.310 121.762 119.800 -0.580 0.000 2.304 354 Q HA 0.276 4.614 4.340 -0.002 0.000 0.260 354 Q C -0.697 175.229 176.000 -0.124 0.000 0.965 354 Q CA 0.032 55.642 55.803 -0.321 0.000 0.898 354 Q CB 1.102 29.647 28.738 -0.322 0.000 1.196 354 Q HN 0.199 nan 8.270 nan 0.000 0.402 355 T N 2.773 117.295 114.554 -0.053 0.000 2.824 355 T HA 0.499 4.848 4.350 -0.002 0.000 0.280 355 T C -0.795 173.892 174.700 -0.021 0.000 0.995 355 T CA -0.560 61.524 62.100 -0.027 0.000 1.009 355 T CB 1.299 70.166 68.868 -0.002 0.000 0.955 355 T HN 0.360 nan 8.240 nan 0.000 0.452 356 V N 4.101 124.003 119.914 -0.020 0.000 2.628 356 V HA 0.592 4.710 4.120 -0.002 0.000 0.306 356 V C -0.359 175.728 176.094 -0.012 0.000 1.045 356 V CA -0.887 61.409 62.300 -0.007 0.000 0.905 356 V CB 1.810 33.638 31.823 0.008 0.000 0.997 356 V HN 0.777 nan 8.190 nan 0.000 0.436 357 I N 4.672 125.242 120.570 0.001 0.000 2.466 357 I HA 0.522 4.690 4.170 -0.002 0.000 0.289 357 I C -0.963 175.172 176.117 0.030 0.000 1.026 357 I CA -0.396 60.906 61.300 0.004 0.000 1.078 357 I CB 2.050 40.078 38.000 0.047 0.000 1.249 357 I HN 0.446 nan 8.210 nan 0.000 0.429 358 I N 4.692 125.276 120.570 0.024 0.000 2.562 358 I HA 0.474 4.643 4.170 -0.002 0.000 0.301 358 I C 0.231 176.404 176.117 0.094 0.000 1.003 358 I CA -0.232 61.105 61.300 0.060 0.000 1.127 358 I CB 2.304 40.322 38.000 0.029 0.000 1.304 358 I HN 0.575 nan 8.210 nan 0.000 0.446 359 T N 1.880 116.515 114.554 0.134 0.000 2.906 359 T HA 0.915 5.264 4.350 -0.002 0.000 0.295 359 T C -0.429 174.371 174.700 0.167 0.000 1.061 359 T CA -0.226 61.980 62.100 0.178 0.000 1.000 359 T CB 1.889 70.872 68.868 0.193 0.000 1.103 359 T HN 1.338 nan 8.240 nan 0.000 0.486 360 G N 1.629 110.526 108.800 0.162 0.000 2.428 360 G HA2 0.157 4.116 3.960 -0.002 0.000 0.681 360 G HA3 0.157 4.116 3.960 -0.002 0.000 0.681 360 G C -1.048 173.824 174.900 -0.047 0.000 1.340 360 G CA -1.169 44.017 45.100 0.143 0.000 0.915 360 G HN 0.888 nan 8.290 nan 0.000 0.645 361 R N -0.229 120.196 120.500 -0.125 0.000 2.594 361 R HA 0.504 4.842 4.340 -0.002 0.000 0.272 361 R C 1.245 177.363 176.300 -0.303 0.000 1.074 361 R CA 0.933 56.944 56.100 -0.147 0.000 1.105 361 R CB 0.740 31.013 30.300 -0.045 0.000 1.008 361 R HN 2.309 nan 8.270 nan 0.000 0.472 362 G N 1.894 110.593 108.800 -0.169 0.000 2.381 362 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.281 362 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.281 362 G C -0.150 174.636 174.900 -0.190 0.000 0.984 362 G CA -0.010 44.985 45.100 -0.174 0.000 1.339 362 G HN 0.682 nan 8.290 nan 0.000 0.485 363 C N 4.167 123.389 119.300 -0.130 0.000 2.347 363 C HA 0.538 4.996 4.460 -0.002 0.000 0.353 363 C C 1.194 176.155 174.990 -0.048 0.000 1.273 363 C CA -1.292 57.675 59.018 -0.085 0.000 1.861 363 C CB -0.033 27.672 27.740 -0.058 0.000 2.420 363 C HN 0.722 nan 8.230 nan 0.000 0.542 364 H N 4.108 123.113 119.070 -0.108 0.000 3.167 364 H HA -0.012 4.542 4.556 -0.003 0.000 0.306 364 H C 1.344 176.625 175.328 -0.078 0.000 0.965 364 H CA 0.855 56.846 56.048 -0.095 0.000 1.408 364 H CB 0.610 30.313 29.762 -0.098 0.000 1.406 364 H HN 0.860 nan 8.280 nan 0.000 0.576 365 R N 3.555 124.036 120.500 -0.033 0.000 2.103 365 R HA -0.159 4.180 4.340 -0.002 0.000 0.242 365 R C 1.365 177.779 176.300 0.191 0.000 1.142 365 R CA 2.107 58.233 56.100 0.044 0.000 0.960 365 R CB -0.473 29.785 30.300 -0.069 0.000 0.858 365 R HN 0.712 nan 8.270 nan 0.000 0.439 366 D N -0.239 120.464 120.400 0.504 0.000 2.133 366 D HA -0.178 4.460 4.640 -0.002 0.000 0.192 366 D C 1.898 178.218 176.300 0.034 0.000 1.001 366 D CA 1.830 55.919 54.000 0.147 0.000 0.844 366 D CB -0.194 40.536 40.800 -0.117 0.000 0.944 366 D HN 0.296 nan 8.370 nan 0.000 0.447 367 I N 0.223 120.809 120.570 0.026 0.000 2.179 367 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 367 I C 2.414 178.528 176.117 -0.004 0.000 1.088 367 I CA 0.701 61.994 61.300 -0.012 0.000 1.357 367 I CB -0.308 37.684 38.000 -0.013 0.000 1.051 367 I HN 0.053 nan 8.210 nan 0.000 0.409 368 L N 0.475 121.707 121.223 0.014 0.000 2.043 368 L HA -0.269 4.070 4.340 -0.002 0.000 0.212 368 L C 2.225 179.087 176.870 -0.014 0.000 1.075 368 L CA 1.471 56.304 54.840 -0.011 0.000 0.752 368 L CB -0.818 41.233 42.059 -0.014 0.000 0.891 368 L HN 0.319 nan 8.230 nan 0.000 0.432 369 D N -0.164 120.237 120.400 0.002 0.000 2.117 369 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 369 D C 2.099 178.391 176.300 -0.013 0.000 0.982 369 D CA 0.950 54.947 54.000 -0.004 0.000 0.828 369 D CB -0.105 40.699 40.800 0.007 0.000 0.967 369 D HN 0.132 nan 8.370 nan 0.000 0.464 370 L N 0.960 122.174 121.223 -0.016 0.000 2.109 370 L HA 0.113 4.452 4.340 -0.002 0.000 0.207 370 L C 0.774 177.628 176.870 -0.026 0.000 1.086 370 L CA 0.477 55.305 54.840 -0.021 0.000 0.760 370 L CB -0.891 41.154 42.059 -0.023 0.000 0.910 370 L HN -0.138 nan 8.230 nan 0.000 0.437 371 A N -0.370 122.430 122.820 -0.033 0.000 2.561 371 A HA -0.068 4.251 4.320 -0.002 0.000 0.234 371 A C 1.118 178.672 177.584 -0.050 0.000 1.055 371 A CA 0.594 52.602 52.037 -0.049 0.000 0.756 371 A CB -0.148 18.813 19.000 -0.065 0.000 0.986 371 A HN 0.499 nan 8.150 nan 0.000 0.505 372 D N 0.416 120.781 120.400 -0.058 0.000 2.162 372 D HA 0.012 4.651 4.640 -0.002 0.000 0.205 372 D C 0.089 176.351 176.300 -0.062 0.000 0.964 372 D CA 1.440 55.409 54.000 -0.052 0.000 0.847 372 D CB 0.259 41.033 40.800 -0.044 0.000 0.988 372 D HN 0.561 nan 8.370 nan 0.000 0.480 373 T N 0.741 115.238 114.554 -0.093 0.000 2.886 373 T HA 0.490 4.838 4.350 -0.002 0.000 0.292 373 T C -0.610 173.991 174.700 -0.164 0.000 1.012 373 T CA -0.524 61.508 62.100 -0.113 0.000 0.982 373 T CB 3.026 71.818 68.868 -0.127 0.000 1.018 373 T HN -0.308 nan 8.240 nan 0.000 0.451 374 V N 2.308 122.142 119.914 -0.134 0.000 2.733 374 V HA 0.682 4.801 4.120 -0.002 0.000 0.306 374 V C -0.730 175.311 176.094 -0.088 0.000 1.084 374 V CA -0.687 61.530 62.300 -0.138 0.000 0.905 374 V CB 2.399 34.171 31.823 -0.085 0.000 1.010 374 V HN 0.950 nan 8.190 nan 0.000 0.424 375 S N 3.234 118.887 115.700 -0.078 0.000 2.571 375 S HA 0.486 4.954 4.470 -0.002 0.000 0.284 375 S C -0.915 173.736 174.600 0.085 0.000 1.128 375 S CA -0.629 57.592 58.200 0.035 0.000 0.970 375 S CB 1.847 65.132 63.200 0.141 0.000 1.039 375 S HN 0.832 nan 8.310 nan 0.000 0.485 376 E N 3.364 123.606 120.200 0.070 0.000 2.129 376 E HA 0.337 4.686 4.350 -0.002 0.000 0.268 376 E C -1.366 175.280 176.600 0.078 0.000 0.900 376 E CA -0.735 55.706 56.400 0.068 0.000 0.755 376 E CB 0.632 30.351 29.700 0.031 0.000 1.117 376 E HN 0.383 nan 8.360 nan 0.000 0.410 377 L N 5.174 126.454 121.223 0.095 0.000 2.342 377 L HA 0.243 4.581 4.340 -0.002 0.000 0.285 377 L C 0.665 177.575 176.870 0.067 0.000 1.095 377 L CA 0.393 55.285 54.840 0.085 0.000 0.843 377 L CB 0.351 42.465 42.059 0.092 0.000 1.201 377 L HN 0.386 nan 8.230 nan 0.000 0.445 378 R N 5.846 126.381 120.500 0.058 0.000 2.221 378 R HA 0.340 4.679 4.340 -0.002 0.000 0.327 378 R C -2.191 174.143 176.300 0.057 0.000 1.033 378 R CA -1.557 54.573 56.100 0.050 0.000 0.887 378 R CB 0.948 31.272 30.300 0.040 0.000 1.057 378 R HN 0.267 nan 8.270 nan 0.000 0.455 379 P HA 0.039 nan 4.420 nan 0.000 0.260 379 P C 0.627 177.971 177.300 0.073 0.000 1.651 379 P CA -0.117 63.032 63.100 0.082 0.000 1.139 379 P CB 0.762 32.517 31.700 0.091 0.000 1.756 380 V N 2.180 122.132 119.914 0.063 0.000 2.295 380 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 380 V C 1.168 177.298 176.094 0.060 0.000 1.049 380 V CA 1.850 64.180 62.300 0.051 0.000 1.024 380 V CB -0.518 31.328 31.823 0.038 0.000 0.648 380 V HN 0.445 nan 8.190 nan 0.000 0.447 381 K N -2.116 118.327 120.400 0.073 0.000 2.536 381 K HA 0.573 4.892 4.320 -0.002 0.000 0.269 381 K C -1.446 175.234 176.600 0.134 0.000 0.965 381 K CA -0.748 55.590 56.287 0.085 0.000 0.860 381 K CB 2.574 35.099 32.500 0.043 0.000 1.423 381 K HN 0.279 nan 8.250 nan 0.000 0.438 382 H N -0.111 118.997 119.070 0.064 0.000 3.240 382 H HA 0.270 4.825 4.556 -0.002 0.000 0.329 382 H C 0.164 175.557 175.328 0.109 0.000 1.024 382 H CA 0.169 56.272 56.048 0.092 0.000 1.487 382 H CB 1.469 31.302 29.762 0.119 0.000 1.909 382 H HN 0.737 nan 8.280 nan 0.000 0.465 383 A N 4.395 127.166 122.820 -0.082 0.000 2.009 383 A HA -0.278 4.040 4.320 -0.002 0.000 0.222 383 A C 1.892 179.612 177.584 0.226 0.000 1.175 383 A CA 2.071 54.129 52.037 0.036 0.000 0.651 383 A CB -0.862 18.093 19.000 -0.074 0.000 0.815 383 A HN 0.742 nan 8.150 nan 0.000 0.459 384 F N 1.381 121.618 119.950 0.479 0.000 2.069 384 F HA -0.216 4.309 4.527 -0.002 0.000 0.298 384 F C 1.792 177.679 175.800 0.144 0.000 1.113 384 F CA 2.251 60.423 58.000 0.287 0.000 1.214 384 F CB -0.244 38.867 39.000 0.185 0.000 0.978 384 F HN 0.267 nan 8.300 nan 0.000 0.474 385 D N 0.582 121.142 120.400 0.265 0.000 2.228 385 D HA -0.156 4.482 4.640 -0.002 0.000 0.203 385 D C 1.837 178.107 176.300 -0.050 0.000 0.988 385 D CA 1.333 55.396 54.000 0.105 0.000 0.864 385 D CB -0.506 40.402 40.800 0.181 0.000 0.928 385 D HN 0.397 nan 8.370 nan 0.000 0.469 386 A N -0.453 122.348 122.820 -0.031 0.000 2.370 386 A HA 0.488 4.807 4.320 -0.002 0.000 0.238 386 A C 1.692 179.208 177.584 -0.113 0.000 1.289 386 A CA 0.682 52.688 52.037 -0.052 0.000 0.885 386 A CB -0.175 18.819 19.000 -0.009 0.000 0.961 386 A HN 0.204 nan 8.150 nan 0.000 0.499 387 G N -1.311 107.343 108.800 -0.243 0.000 2.179 387 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.260 387 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.260 387 G C 0.238 175.022 174.900 -0.194 0.000 0.977 387 G CA 0.174 45.115 45.100 -0.266 0.000 0.641 387 G HN 0.878 nan 8.290 nan 0.000 0.533 388 V N 2.216 122.056 119.914 -0.124 0.000 2.614 388 V HA 0.426 4.544 4.120 -0.002 0.000 0.291 388 V C 1.019 177.138 176.094 0.042 0.000 1.049 388 V CA 0.111 62.395 62.300 -0.027 0.000 1.038 388 V CB 1.535 33.363 31.823 0.009 0.000 0.980 388 V HN 0.573 nan 8.190 nan 0.000 0.481 389 K N 4.166 124.603 120.400 0.061 0.000 2.090 389 K HA 0.648 4.966 4.320 -0.002 0.000 0.250 389 K C 0.085 176.785 176.600 0.167 0.000 1.004 389 K CA -0.352 56.023 56.287 0.147 0.000 0.919 389 K CB 1.385 33.947 32.500 0.104 0.000 1.045 389 K HN 0.746 nan 8.250 nan 0.000 0.471 390 A N 2.213 125.173 122.820 0.233 0.000 2.498 390 A HA 0.073 4.392 4.320 -0.002 0.000 0.239 390 A C -0.179 177.425 177.584 0.034 0.000 1.068 390 A CA -0.024 52.137 52.037 0.206 0.000 0.766 390 A CB 0.188 19.412 19.000 0.373 0.000 1.003 390 A HN 0.816 nan 8.150 nan 0.000 0.497 391 Q N 2.754 122.444 119.800 -0.183 0.000 2.456 391 Q HA 0.474 4.813 4.340 -0.002 0.000 0.284 391 Q C -1.230 174.231 176.000 -0.898 0.000 1.061 391 Q CA -0.837 54.717 55.803 -0.415 0.000 0.799 391 Q CB 1.294 29.910 28.738 -0.203 0.000 1.445 391 Q HN 0.767 nan 8.270 nan 0.000 0.411 392 M N 2.162 121.263 119.600 -0.832 0.000 2.307 392 M HA 0.166 4.645 4.480 -0.002 0.000 0.346 392 M C 0.662 176.720 176.300 -0.404 0.000 1.552 392 M CA 2.244 57.111 55.300 -0.721 0.000 1.116 392 M CB -0.410 31.987 32.600 -0.338 0.000 1.889 392 M HN 1.109 nan 8.290 nan 0.000 0.460 393 G N 3.606 112.189 108.800 -0.361 0.000 2.259 393 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 393 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 393 G C 0.512 175.306 174.900 -0.177 0.000 1.001 393 G CA 0.316 45.294 45.100 -0.203 0.000 0.627 393 G HN 0.650 nan 8.290 nan 0.000 0.501 394 I N 0.516 120.946 120.570 -0.234 0.000 2.834 394 I HA 0.165 4.334 4.170 -0.002 0.000 0.239 394 I C 2.146 178.184 176.117 -0.131 0.000 1.073 394 I CA 1.113 62.313 61.300 -0.166 0.000 1.459 394 I CB -0.177 37.722 38.000 -0.170 0.000 1.288 394 I HN 0.039 nan 8.210 nan 0.000 0.455 395 D N -0.340 119.934 120.400 -0.211 0.000 2.201 395 D HA 0.006 4.644 4.640 -0.002 0.000 0.209 395 D C -0.166 176.165 176.300 0.052 0.000 0.961 395 D CA 1.131 55.104 54.000 -0.046 0.000 0.861 395 D CB 0.481 41.315 40.800 0.058 0.000 0.997 395 D HN 0.321 nan 8.370 nan 0.000 0.486 396 Y N 0.000 120.324 120.300 0.040 0.000 2.660 396 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 396 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 396 Y CB 0.000 38.621 38.460 0.269 0.000 1.050 396 Y HN 0.000 nan 8.280 nan 0.000 0.758