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 3ac8_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.441 176.600 -0.265 0.000 0.988 231 K CA 0.000 56.194 56.287 -0.156 0.000 0.838 231 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 232 P HA -0.040 nan 4.420 nan 0.000 0.269 232 P C 0.988 177.816 177.300 -0.787 0.000 1.209 232 P CA -0.297 62.233 63.100 -0.949 0.000 0.776 232 P CB 0.258 30.664 31.700 -2.157 0.000 0.876 233 W N 2.592 123.648 121.300 -0.406 0.000 2.313 233 W HA -0.204 4.765 4.660 0.515 0.000 0.293 233 W C 1.236 177.742 176.519 -0.022 0.000 1.216 233 W CA 1.021 58.305 57.345 -0.102 0.000 1.223 233 W CB -1.634 27.861 29.460 0.058 0.000 1.138 233 W HN 0.545 nan 8.180 nan 0.000 0.535 234 W N 1.689 122.568 121.300 -0.702 0.000 2.800 234 W HA 0.173 5.139 4.660 0.511 0.000 0.249 234 W C 1.353 177.737 176.519 -0.224 0.000 1.294 234 W CA 1.348 58.305 57.345 -0.647 0.000 1.402 234 W CB -1.078 27.763 29.460 -1.032 0.000 1.126 234 W HN -0.070 nan 8.180 nan 0.000 0.652 235 E N 0.181 120.137 120.200 -0.407 0.000 2.511 235 E HA -0.030 4.626 4.350 0.511 0.000 0.209 235 E C -0.224 176.304 176.600 -0.120 0.000 0.986 235 E CA -0.151 56.129 56.400 -0.200 0.000 0.974 235 E CB -0.006 29.536 29.700 -0.263 0.000 1.030 235 E HN -0.002 nan 8.360 nan 0.000 0.490 236 D N 2.881 123.232 120.400 -0.082 0.000 2.363 236 D HA -0.067 4.879 4.640 0.511 0.000 0.263 236 D C 1.355 177.673 176.300 0.030 0.000 1.258 236 D CA 0.142 54.154 54.000 0.019 0.000 0.907 236 D CB 0.763 41.636 40.800 0.121 0.000 1.107 236 D HN 0.107 nan 8.370 nan 0.000 0.495 237 E N 3.614 123.759 120.200 -0.092 0.000 2.333 237 E HA -0.194 4.462 4.350 0.511 0.000 0.198 237 E C 1.131 177.606 176.600 -0.208 0.000 1.007 237 E CA 0.805 57.071 56.400 -0.224 0.000 0.845 237 E CB -0.158 29.260 29.700 -0.469 0.000 0.766 237 E HN 0.642 nan 8.360 nan 0.000 0.507 238 W N 1.585 122.915 121.300 0.050 0.000 2.812 238 W HA 0.205 5.178 4.660 0.522 0.000 0.263 238 W C 0.631 177.203 176.519 0.088 0.000 1.284 238 W CA -0.362 57.019 57.345 0.061 0.000 1.430 238 W CB -0.002 29.482 29.460 0.040 0.000 1.088 238 W HN 0.078 nan 8.180 nan 0.000 0.623 239 E N 1.638 122.019 120.200 0.301 0.000 2.376 239 E HA 0.177 4.834 4.350 0.511 0.000 0.266 239 E C -0.294 176.441 176.600 0.226 0.000 1.009 239 E CA 0.234 56.789 56.400 0.257 0.000 0.902 239 E CB 0.841 30.720 29.700 0.299 0.000 0.972 239 E HN -0.112 nan 8.360 nan 0.000 0.439 240 V N 1.996 122.032 119.914 0.203 0.000 2.914 240 V HA 0.711 5.138 4.120 0.511 0.000 0.314 240 V C -2.520 173.672 176.094 0.163 0.000 1.084 240 V CA -2.659 59.764 62.300 0.205 0.000 0.963 240 V CB 1.553 33.521 31.823 0.242 0.000 1.025 240 V HN 0.615 nan 8.190 nan 0.000 0.432 241 P HA 0.335 nan 4.420 nan 0.000 0.271 241 P C 0.461 177.811 177.300 0.083 0.000 1.216 241 P CA -0.240 62.912 63.100 0.088 0.000 0.776 241 P CB 0.674 32.422 31.700 0.079 0.000 0.881 242 R N 2.058 122.588 120.500 0.050 0.000 2.152 242 R HA -0.181 4.465 4.340 0.511 0.000 0.232 242 R C 1.009 177.338 176.300 0.048 0.000 1.117 242 R CA 1.572 57.715 56.100 0.073 0.000 0.981 242 R CB 0.023 30.343 30.300 0.034 0.000 0.870 242 R HN 0.486 nan 8.270 nan 0.000 0.451 243 E N -0.716 119.492 120.200 0.013 0.000 2.204 243 E HA -0.119 4.537 4.350 0.511 0.000 0.194 243 E C 1.718 178.290 176.600 -0.048 0.000 0.989 243 E CA 1.570 57.960 56.400 -0.017 0.000 0.824 243 E CB -0.300 29.386 29.700 -0.024 0.000 0.756 243 E HN 0.432 nan 8.360 nan 0.000 0.477 244 T N -1.083 113.440 114.554 -0.051 0.000 3.025 244 T HA -0.068 4.589 4.350 0.511 0.000 0.270 244 T C 0.592 175.206 174.700 -0.143 0.000 1.126 244 T CA 0.525 62.520 62.100 -0.174 0.000 1.105 244 T CB -0.330 68.427 68.868 -0.185 0.000 0.884 244 T HN -0.014 nan 8.240 nan 0.000 0.522 245 L N 0.448 121.653 121.223 -0.030 0.000 2.334 245 L HA 0.609 5.256 4.340 0.511 0.000 0.273 245 L C -0.095 176.741 176.870 -0.057 0.000 1.013 245 L CA -1.048 53.780 54.840 -0.020 0.000 0.816 245 L CB 2.058 44.111 42.059 -0.010 0.000 1.278 245 L HN -0.053 nan 8.230 nan 0.000 0.431 246 K N 3.153 123.520 120.400 -0.055 0.000 2.656 246 K HA 0.375 5.002 4.320 0.511 0.000 0.241 246 K C -1.570 174.977 176.600 -0.088 0.000 0.967 246 K CA -0.770 55.482 56.287 -0.058 0.000 0.946 246 K CB 1.088 33.594 32.500 0.010 0.000 1.164 246 K HN 0.346 nan 8.250 nan 0.000 0.459 247 L N 4.285 125.380 121.223 -0.213 0.000 2.477 247 L HA 0.041 4.687 4.340 0.511 0.000 0.272 247 L C 0.986 177.862 176.870 0.010 0.000 1.157 247 L CA 0.359 55.059 54.840 -0.234 0.000 0.889 247 L CB 0.871 42.422 42.059 -0.847 0.000 1.158 247 L HN 0.472 nan 8.230 nan 0.000 0.473 248 V N 1.213 121.229 119.914 0.171 0.000 2.806 248 V HA 0.198 4.624 4.120 0.511 0.000 0.239 248 V C 0.596 176.853 176.094 0.272 0.000 1.113 248 V CA 0.355 62.765 62.300 0.183 0.000 1.137 248 V CB 0.292 32.168 31.823 0.088 0.000 0.865 248 V HN 0.790 nan 8.190 nan 0.000 0.482 249 E N 0.814 121.161 120.200 0.246 0.000 2.241 249 E HA 0.335 4.991 4.350 0.511 0.000 0.263 249 E C -0.734 175.775 176.600 -0.153 0.000 0.882 249 E CA -0.614 55.823 56.400 0.062 0.000 0.769 249 E CB 1.844 31.546 29.700 0.004 0.000 1.185 249 E HN 0.184 nan 8.360 nan 0.000 0.415 250 R N 4.736 124.819 120.500 -0.694 0.000 2.370 250 R HA 0.145 4.791 4.340 0.511 0.000 0.309 250 R C 0.900 176.891 176.300 -0.515 0.000 1.059 250 R CA 0.157 55.547 56.100 -1.183 0.000 0.981 250 R CB 0.433 29.763 30.300 -1.617 0.000 0.972 250 R HN 0.601 nan 8.270 nan 0.000 0.437 251 L N 2.755 123.767 121.223 -0.352 0.000 2.221 251 L HA 0.309 4.956 4.340 0.511 0.000 0.202 251 L C 1.233 178.018 176.870 -0.143 0.000 1.074 251 L CA 0.488 55.234 54.840 -0.156 0.000 0.795 251 L CB 0.063 42.097 42.059 -0.041 0.000 0.960 251 L HN 0.699 nan 8.230 nan 0.000 0.458 252 G N -0.795 107.909 108.800 -0.160 0.000 2.690 252 G HA2 0.741 5.008 3.960 0.511 0.000 0.291 252 G HA3 0.741 5.008 3.960 0.511 0.000 0.291 252 G C -1.974 172.866 174.900 -0.100 0.000 1.403 252 G CA 0.012 45.052 45.100 -0.100 0.000 0.864 252 G HN 0.110 nan 8.290 nan 0.000 0.480 253 A N -0.826 121.959 122.820 -0.057 0.000 2.549 253 A HA 1.012 5.639 4.320 0.511 0.000 0.297 253 A C -0.009 177.569 177.584 -0.010 0.000 1.061 253 A CA 0.132 52.154 52.037 -0.025 0.000 0.690 253 A CB 1.821 20.794 19.000 -0.044 0.000 1.287 253 A HN 2.193 nan 8.150 nan 0.000 0.402 254 G N -0.843 107.960 108.800 0.004 0.000 2.706 254 G HA2 0.430 4.697 3.960 0.511 0.000 0.307 254 G HA3 0.430 4.697 3.960 0.511 0.000 0.307 254 G C 0.310 175.160 174.900 -0.084 0.000 1.307 254 G CA 0.337 45.420 45.100 -0.029 0.000 0.790 254 G HN 0.745 nan 8.290 nan 0.000 0.503 255 Q N -1.370 118.293 119.800 -0.227 0.000 2.181 255 Q HA -0.061 4.586 4.340 0.511 0.000 0.205 255 Q C 1.305 177.045 176.000 -0.432 0.000 0.980 255 Q CA 1.842 57.372 55.803 -0.455 0.000 0.862 255 Q CB -0.147 28.082 28.738 -0.848 0.000 0.905 255 Q HN 0.442 nan 8.270 nan 0.000 0.429 256 F N -1.537 118.436 119.950 0.039 0.000 2.704 256 F HA 0.403 5.217 4.527 0.479 0.000 0.304 256 F C 0.952 176.780 175.800 0.046 0.000 1.094 256 F CA 0.503 58.532 58.000 0.048 0.000 1.275 256 F CB 1.337 40.387 39.000 0.083 0.000 1.073 256 F HN 0.116 nan 8.300 nan 0.000 0.586 257 G N -0.248 108.661 108.800 0.182 0.000 2.352 257 G HA2 0.261 4.527 3.960 0.511 0.000 0.283 257 G HA3 0.261 4.527 3.960 0.511 0.000 0.283 257 G C -1.545 173.453 174.900 0.163 0.000 1.308 257 G CA -0.984 44.207 45.100 0.152 0.000 0.892 257 G HN -0.029 nan 8.290 nan 0.000 0.504 258 E N -1.465 118.867 120.200 0.220 0.000 2.336 258 E HA 0.637 5.293 4.350 0.511 0.000 0.267 258 E C -1.167 175.595 176.600 0.270 0.000 0.906 258 E CA -0.968 55.563 56.400 0.218 0.000 0.781 258 E CB 3.050 32.955 29.700 0.342 0.000 1.261 258 E HN 0.366 nan 8.360 nan 0.000 0.436 259 V N 1.596 121.582 119.914 0.121 0.000 2.444 259 V HA 0.394 4.820 4.120 0.511 0.000 0.294 259 V C -1.272 174.836 176.094 0.023 0.000 1.022 259 V CA -0.840 61.551 62.300 0.151 0.000 0.850 259 V CB 0.607 32.484 31.823 0.090 0.000 0.992 259 V HN 0.589 nan 8.190 nan 0.000 0.426 260 W N 3.906 125.209 121.300 0.005 0.000 2.689 260 W HA 0.681 5.599 4.660 0.430 0.000 0.340 260 W C 0.060 176.559 176.519 -0.033 0.000 1.060 260 W CA -0.898 56.430 57.345 -0.029 0.000 1.218 260 W CB 1.697 31.107 29.460 -0.084 0.000 1.410 260 W HN 0.329 nan 8.180 nan 0.000 0.528 261 M N 2.829 122.515 119.600 0.143 0.000 2.211 261 M HA 0.615 5.401 4.480 0.511 0.000 0.356 261 M C -0.094 176.126 176.300 -0.133 0.000 1.216 261 M CA 0.549 55.801 55.300 -0.081 0.000 1.134 261 M CB 0.245 32.733 32.600 -0.187 0.000 1.564 261 M HN 0.670 nan 8.290 nan 0.000 0.463 262 G N 3.666 112.266 108.800 -0.333 0.000 2.687 262 G HA2 0.621 4.887 3.960 0.511 0.000 0.291 262 G HA3 0.621 4.887 3.960 0.511 0.000 0.291 262 G C -2.438 172.169 174.900 -0.490 0.000 1.420 262 G CA -0.433 44.483 45.100 -0.306 0.000 0.796 262 G HN 0.612 nan 8.290 nan 0.000 0.485 263 Y N -0.672 119.579 120.300 -0.081 0.000 2.409 263 Y HA 0.542 5.403 4.550 0.519 0.000 0.343 263 Y C -0.790 175.093 175.900 -0.029 0.000 0.973 263 Y CA -0.792 57.274 58.100 -0.056 0.000 1.064 263 Y CB 2.329 40.743 38.460 -0.078 0.000 1.207 263 Y HN 0.617 nan 8.280 nan 0.000 0.452 264 Y N 3.338 123.662 120.300 0.040 0.000 2.330 264 Y HA 0.278 5.133 4.550 0.509 0.000 0.336 264 Y C 0.620 176.532 175.900 0.019 0.000 1.036 264 Y CA -0.925 57.146 58.100 -0.048 0.000 1.125 264 Y CB 0.662 38.992 38.460 -0.218 0.000 1.194 264 Y HN 0.851 nan 8.280 nan 0.000 0.469 265 N N 4.349 122.648 118.700 -0.669 0.000 2.701 265 N HA -0.321 4.725 4.740 0.511 0.000 0.250 265 N C 0.897 176.274 175.510 -0.222 0.000 1.046 265 N CA 0.634 53.400 53.050 -0.473 0.000 0.733 265 N CB -0.930 37.235 38.487 -0.536 0.000 0.973 265 N HN 1.224 nan 8.380 nan 0.000 0.541 266 G N -0.822 107.844 108.800 -0.222 0.000 2.579 266 G HA2 -0.374 3.893 3.960 0.511 0.000 0.222 266 G HA3 -0.374 3.893 3.960 0.511 0.000 0.222 266 G C 0.447 175.060 174.900 -0.478 0.000 1.201 266 G CA 0.716 45.570 45.100 -0.410 0.000 0.710 266 G HN 0.633 nan 8.290 nan 0.000 0.516 267 H N 0.365 119.419 119.070 -0.027 0.000 2.885 267 H HA 0.385 5.247 4.556 0.511 0.000 0.260 267 H C 0.400 175.839 175.328 0.185 0.000 0.985 267 H CA 0.928 56.981 56.048 0.008 0.000 1.210 267 H CB 0.906 30.681 29.762 0.022 0.000 1.466 267 H HN 0.320 nan 8.280 nan 0.000 0.493 268 T N 1.557 116.341 114.554 0.383 0.000 2.770 268 T HA 0.179 4.836 4.350 0.511 0.000 0.297 268 T C -0.054 174.845 174.700 0.331 0.000 0.997 268 T CA -0.739 61.587 62.100 0.378 0.000 0.949 268 T CB 1.411 70.526 68.868 0.412 0.000 0.941 268 T HN 0.133 nan 8.240 nan 0.000 0.457 269 K N 2.945 123.476 120.400 0.219 0.000 2.451 269 K HA 0.351 4.978 4.320 0.511 0.000 0.280 269 K C 0.003 176.577 176.600 -0.044 0.000 1.020 269 K CA -0.171 56.029 56.287 -0.144 0.000 1.008 269 K CB 0.252 32.654 32.500 -0.163 0.000 0.917 269 K HN 0.524 nan 8.250 nan 0.000 0.478 270 V N -0.247 119.554 119.914 -0.189 0.000 3.049 270 V HA 0.777 5.204 4.120 0.511 0.000 0.309 270 V C -0.907 175.190 176.094 0.005 0.000 1.148 270 V CA -1.226 61.083 62.300 0.015 0.000 0.990 270 V CB 1.750 33.554 31.823 -0.031 0.000 1.039 270 V HN 0.761 nan 8.190 nan 0.000 0.430 271 A N 2.159 125.100 122.820 0.201 0.000 2.309 271 A HA 0.836 5.462 4.320 0.511 0.000 0.298 271 A C -0.450 177.198 177.584 0.107 0.000 1.165 271 A CA -0.603 51.558 52.037 0.207 0.000 0.821 271 A CB 1.215 20.371 19.000 0.260 0.000 1.102 271 A HN 1.502 nan 8.150 nan 0.000 0.500 272 V N 3.819 123.791 119.914 0.096 0.000 2.376 272 V HA 0.250 4.677 4.120 0.511 0.000 0.287 272 V C -0.007 176.172 176.094 0.142 0.000 1.015 272 V CA -0.620 61.696 62.300 0.026 0.000 0.834 272 V CB 1.407 33.105 31.823 -0.207 0.000 1.001 272 V HN 0.892 nan 8.190 nan 0.000 0.428 273 K N 3.274 123.794 120.400 0.200 0.000 2.276 273 K HA 0.513 5.139 4.320 0.511 0.000 0.285 273 K C 0.145 177.023 176.600 0.464 0.000 1.062 273 K CA -0.049 56.438 56.287 0.333 0.000 0.918 273 K CB 1.356 34.058 32.500 0.337 0.000 1.055 273 K HN 0.808 nan 8.250 nan 0.000 0.477 274 S N 3.246 119.184 115.700 0.395 0.000 2.482 274 S HA 0.384 5.161 4.470 0.511 0.000 0.303 274 S C -0.692 173.911 174.600 0.005 0.000 1.091 274 S CA -1.094 57.306 58.200 0.333 0.000 1.057 274 S CB 1.259 64.715 63.200 0.427 0.000 1.031 274 S HN 0.451 nan 8.310 nan 0.000 0.485 275 L N 2.332 123.275 121.223 -0.467 0.000 2.331 275 L HA 0.580 5.227 4.340 0.511 0.000 0.278 275 L C 0.085 176.821 176.870 -0.224 0.000 1.106 275 L CA -0.212 54.243 54.840 -0.642 0.000 0.824 275 L CB 0.625 41.964 42.059 -1.200 0.000 1.142 275 L HN 0.846 nan 8.230 nan 0.000 0.443 276 K N 3.843 124.195 120.400 -0.081 0.000 2.363 276 K HA 0.119 4.745 4.320 0.511 0.000 0.289 276 K C -0.278 176.298 176.600 -0.039 0.000 1.063 276 K CA 0.395 56.669 56.287 -0.022 0.000 0.967 276 K CB 0.106 32.621 32.500 0.024 0.000 0.987 276 K HN 0.680 nan 8.250 nan 0.000 0.473 277 Q N 2.711 122.479 119.800 -0.054 0.000 2.247 277 Q HA 0.132 4.779 4.340 0.511 0.000 0.288 277 Q C 0.917 176.906 176.000 -0.017 0.000 1.079 277 Q CA 1.719 57.492 55.803 -0.050 0.000 0.932 277 Q CB 0.339 29.045 28.738 -0.054 0.000 1.133 277 Q HN 0.980 nan 8.270 nan 0.000 0.377 278 G N 1.195 109.993 108.800 -0.004 0.000 2.232 278 G HA2 -0.348 3.919 3.960 0.511 0.000 0.226 278 G HA3 -0.348 3.919 3.960 0.511 0.000 0.226 278 G C 1.000 175.928 174.900 0.048 0.000 0.996 278 G CA 0.437 45.547 45.100 0.016 0.000 0.626 278 G HN 0.715 nan 8.290 nan 0.000 0.509 279 S N 0.063 115.807 115.700 0.073 0.000 2.383 279 S HA 0.346 5.122 4.470 0.511 0.000 0.227 279 S C 1.188 175.932 174.600 0.240 0.000 1.026 279 S CA 1.710 60.008 58.200 0.163 0.000 0.981 279 S CB -0.320 63.007 63.200 0.211 0.000 0.818 279 S HN 1.651 nan 8.310 nan 0.000 0.472 280 M N 0.153 119.846 119.600 0.155 0.000 2.644 280 M HA 0.576 5.363 4.480 0.511 0.000 0.273 280 M C -0.741 175.592 176.300 0.056 0.000 1.253 280 M CA -0.911 54.447 55.300 0.095 0.000 0.852 280 M CB 1.773 34.399 32.600 0.043 0.000 1.708 280 M HN 0.060 nan 8.290 nan 0.000 0.471 281 S N 0.062 115.789 115.700 0.045 0.000 2.572 281 S HA 0.355 5.132 4.470 0.511 0.000 0.279 281 S C -2.170 172.470 174.600 0.066 0.000 1.341 281 S CA -0.617 57.608 58.200 0.041 0.000 1.043 281 S CB 0.361 63.581 63.200 0.034 0.000 0.887 281 S HN 0.640 nan 8.310 nan 0.000 0.516 282 P HA -0.075 nan 4.420 nan 0.000 0.216 282 P C 0.955 178.337 177.300 0.136 0.000 1.150 282 P CA 1.318 64.476 63.100 0.097 0.000 0.837 282 P CB -0.048 31.680 31.700 0.047 0.000 0.786 283 D N -0.529 119.920 120.400 0.081 0.000 2.144 283 D HA -0.143 4.804 4.640 0.511 0.000 0.199 283 D C 1.902 178.231 176.300 0.050 0.000 0.984 283 D CA 1.364 55.399 54.000 0.058 0.000 0.834 283 D CB -0.575 40.247 40.800 0.037 0.000 0.955 283 D HN -0.024 nan 8.370 nan 0.000 0.465 284 A N -0.425 122.428 122.820 0.056 0.000 1.877 284 A HA -0.106 4.520 4.320 0.511 0.000 0.216 284 A C 2.164 179.778 177.584 0.049 0.000 1.186 284 A CA 1.257 53.312 52.037 0.030 0.000 0.620 284 A CB -1.175 17.833 19.000 0.014 0.000 0.822 284 A HN 0.410 nan 8.150 nan 0.000 0.443 285 F N 0.583 120.507 119.950 -0.043 0.000 2.075 285 F HA -0.113 4.514 4.527 0.167 0.000 0.297 285 F C 1.902 177.689 175.800 -0.023 0.000 1.113 285 F CA 1.782 59.763 58.000 -0.031 0.000 1.218 285 F CB -0.380 38.618 39.000 -0.003 0.000 0.984 285 F HN 0.119 nan 8.300 nan 0.000 0.472 286 L N 0.043 121.286 121.223 0.034 0.000 2.265 286 L HA -0.179 4.467 4.340 0.511 0.000 0.215 286 L C 2.623 179.407 176.870 -0.143 0.000 1.117 286 L CA 0.830 55.624 54.840 -0.076 0.000 0.782 286 L CB -1.075 41.013 42.059 0.048 0.000 0.914 286 L HN 0.285 nan 8.230 nan 0.000 0.441 287 A N -0.367 122.387 122.820 -0.110 0.000 2.076 287 A HA -0.245 4.382 4.320 0.511 0.000 0.220 287 A C 2.258 179.755 177.584 -0.144 0.000 1.160 287 A CA 1.619 53.594 52.037 -0.103 0.000 0.653 287 A CB -0.380 18.580 19.000 -0.067 0.000 0.801 287 A HN 0.486 nan 8.150 nan 0.000 0.455 288 E N -0.252 119.823 120.200 -0.209 0.000 2.072 288 E HA -0.110 4.546 4.350 0.511 0.000 0.191 288 E C 2.144 178.611 176.600 -0.222 0.000 0.985 288 E CA 0.919 57.197 56.400 -0.203 0.000 0.801 288 E CB -0.191 29.348 29.700 -0.269 0.000 0.750 288 E HN 0.586 nan 8.360 nan 0.000 0.452 289 A N 0.926 123.586 122.820 -0.267 0.000 2.014 289 A HA -0.129 4.497 4.320 0.511 0.000 0.218 289 A C 1.767 179.138 177.584 -0.355 0.000 1.163 289 A CA 1.061 52.919 52.037 -0.300 0.000 0.652 289 A CB -0.305 18.536 19.000 -0.265 0.000 0.808 289 A HN 0.206 nan 8.150 nan 0.000 0.449 290 N N 0.161 118.704 118.700 -0.262 0.000 2.216 290 N HA -0.023 5.023 4.740 0.511 0.000 0.183 290 N C 1.606 176.986 175.510 -0.217 0.000 1.017 290 N CA 1.046 53.955 53.050 -0.234 0.000 0.861 290 N CB -0.417 37.992 38.487 -0.131 0.000 0.986 290 N HN 0.484 nan 8.380 nan 0.000 0.428 291 L N 0.569 121.678 121.223 -0.189 0.000 2.046 291 L HA -0.069 4.577 4.340 0.511 0.000 0.208 291 L C 2.333 178.974 176.870 -0.382 0.000 1.077 291 L CA 1.044 55.768 54.840 -0.193 0.000 0.747 291 L CB -0.364 41.629 42.059 -0.110 0.000 0.896 291 L HN 0.115 nan 8.230 nan 0.000 0.432 292 M N -0.602 118.737 119.600 -0.436 0.000 2.159 292 M HA -0.210 4.577 4.480 0.511 0.000 0.263 292 M C 2.202 178.222 176.300 -0.467 0.000 1.063 292 M CA 1.636 56.595 55.300 -0.569 0.000 1.110 292 M CB -0.444 31.874 32.600 -0.471 0.000 1.374 292 M HN 0.104 nan 8.290 nan 0.000 0.411 293 K N 0.103 120.207 120.400 -0.492 0.000 2.173 293 K HA -0.193 4.433 4.320 0.511 0.000 0.207 293 K C 1.958 178.435 176.600 -0.205 0.000 1.046 293 K CA 1.110 57.103 56.287 -0.491 0.000 0.929 293 K CB -0.155 31.919 32.500 -0.710 0.000 0.720 293 K HN 0.404 nan 8.250 nan 0.000 0.453 294 Q N -0.177 119.485 119.800 -0.230 0.000 2.398 294 Q HA 0.096 4.743 4.340 0.511 0.000 0.204 294 Q C 0.380 176.248 176.000 -0.220 0.000 0.932 294 Q CA 0.597 56.306 55.803 -0.157 0.000 0.916 294 Q CB 0.566 29.233 28.738 -0.119 0.000 1.024 294 Q HN 0.309 nan 8.270 nan 0.000 0.504 295 L N 1.926 122.966 121.223 -0.304 0.000 2.506 295 L HA 0.339 4.985 4.340 0.511 0.000 0.247 295 L C -0.463 176.381 176.870 -0.043 0.000 1.141 295 L CA -0.156 54.582 54.840 -0.171 0.000 0.973 295 L CB 0.770 42.550 42.059 -0.465 0.000 1.319 295 L HN -0.171 nan 8.230 nan 0.000 0.455 296 Q N 2.764 122.617 119.800 0.088 0.000 2.325 296 Q HA 0.506 5.153 4.340 0.511 0.000 0.262 296 Q C -0.936 174.951 176.000 -0.189 0.000 0.968 296 Q CA -0.453 55.330 55.803 -0.033 0.000 0.877 296 Q CB 2.132 30.869 28.738 -0.001 0.000 1.253 296 Q HN 0.323 nan 8.270 nan 0.000 0.448 297 H N 1.541 120.368 119.070 -0.405 0.000 3.114 297 H HA 0.019 4.881 4.556 0.510 0.000 0.325 297 H C -0.063 175.064 175.328 -0.335 0.000 1.206 297 H CA -0.282 55.401 56.048 -0.608 0.000 1.316 297 H CB 1.309 30.263 29.762 -1.347 0.000 1.981 297 H HN 0.622 nan 8.280 nan 0.000 0.527 298 Q N 1.894 121.515 119.800 -0.298 0.000 2.197 298 Q HA -0.094 4.552 4.340 0.511 0.000 0.207 298 Q C 1.180 177.231 176.000 0.086 0.000 0.984 298 Q CA 1.139 56.882 55.803 -0.100 0.000 0.869 298 Q CB 0.208 28.837 28.738 -0.183 0.000 0.906 298 Q HN 0.445 nan 8.270 nan 0.000 0.426 299 R N -0.176 120.538 120.500 0.357 0.000 2.310 299 R HA 0.126 4.772 4.340 0.511 0.000 0.202 299 R C -0.118 176.190 176.300 0.014 0.000 0.933 299 R CA 0.091 56.238 56.100 0.079 0.000 1.054 299 R CB 0.208 30.477 30.300 -0.051 0.000 0.985 299 R HN 0.057 nan 8.270 nan 0.000 0.489 300 L N -0.292 120.959 121.223 0.047 0.000 2.354 300 L HA 0.332 4.979 4.340 0.511 0.000 0.269 300 L C 0.016 176.943 176.870 0.095 0.000 1.005 300 L CA -1.063 53.850 54.840 0.122 0.000 0.819 300 L CB 1.685 43.829 42.059 0.143 0.000 1.311 300 L HN -0.327 nan 8.230 nan 0.000 0.423 301 V N 2.743 122.763 119.914 0.177 0.000 2.485 301 V HA 0.117 4.544 4.120 0.511 0.000 0.287 301 V C 0.783 176.904 176.094 0.045 0.000 1.022 301 V CA -0.213 62.154 62.300 0.111 0.000 1.067 301 V CB 0.280 32.190 31.823 0.145 0.000 0.967 301 V HN 0.630 nan 8.190 nan 0.000 0.479 302 R N 4.426 124.928 120.500 0.003 0.000 2.298 302 R HA 0.281 4.927 4.340 0.511 0.000 0.310 302 R C -0.387 175.899 176.300 -0.024 0.000 1.068 302 R CA -0.813 55.263 56.100 -0.040 0.000 0.957 302 R CB 0.673 30.936 30.300 -0.062 0.000 1.003 302 R HN 0.610 nan 8.270 nan 0.000 0.454 303 L N 5.014 126.196 121.223 -0.069 0.000 2.456 303 L HA -0.028 4.618 4.340 0.511 0.000 0.272 303 L C -0.159 176.755 176.870 0.074 0.000 1.189 303 L CA 0.692 55.495 54.840 -0.060 0.000 0.846 303 L CB 0.611 42.511 42.059 -0.265 0.000 1.111 303 L HN 0.706 nan 8.230 nan 0.000 0.475 304 Y N 3.981 124.295 120.300 0.023 0.000 2.569 304 Y HA 0.680 5.535 4.550 0.509 0.000 0.278 304 Y C 0.544 176.552 175.900 0.181 0.000 1.130 304 Y CA 0.370 58.513 58.100 0.072 0.000 1.280 304 Y CB 0.326 38.779 38.460 -0.013 0.000 1.379 304 Y HN 0.728 nan 8.280 nan 0.000 0.508 305 A N -0.610 122.426 122.820 0.360 0.000 2.540 305 A HA 0.634 5.260 4.320 0.511 0.000 0.291 305 A C -1.843 175.850 177.584 0.181 0.000 1.083 305 A CA -0.037 52.186 52.037 0.309 0.000 0.650 305 A CB 0.559 19.660 19.000 0.169 0.000 1.292 305 A HN 0.416 nan 8.150 nan 0.000 0.435 306 V N -2.207 117.826 119.914 0.199 0.000 3.007 306 V HA 0.900 5.327 4.120 0.511 0.000 0.311 306 V C -1.002 175.196 176.094 0.173 0.000 1.120 306 V CA -0.826 61.575 62.300 0.168 0.000 0.980 306 V CB 1.497 33.397 31.823 0.128 0.000 1.033 306 V HN 1.103 nan 8.190 nan 0.000 0.429 307 V N 2.942 122.956 119.914 0.167 0.000 2.378 307 V HA 0.488 4.915 4.120 0.511 0.000 0.288 307 V C 1.073 177.174 176.094 0.011 0.000 1.016 307 V CA 0.487 62.831 62.300 0.074 0.000 0.840 307 V CB 1.489 33.340 31.823 0.046 0.000 0.994 307 V HN 1.157 nan 8.190 nan 0.000 0.431 308 T N 0.611 115.151 114.554 -0.023 0.000 3.134 308 T HA 0.197 4.853 4.350 0.511 0.000 0.260 308 T C 0.282 174.918 174.700 -0.106 0.000 1.027 308 T CA -0.288 61.798 62.100 -0.023 0.000 0.913 308 T CB -0.136 68.759 68.868 0.044 0.000 1.046 308 T HN 0.735 nan 8.240 nan 0.000 0.553 309 Q N 0.813 120.506 119.800 -0.179 0.000 2.312 309 Q HA 0.445 5.092 4.340 0.511 0.000 0.263 309 Q C -0.971 174.905 176.000 -0.207 0.000 0.995 309 Q CA -0.924 54.764 55.803 -0.193 0.000 0.853 309 Q CB 1.489 30.080 28.738 -0.245 0.000 1.300 309 Q HN 0.294 nan 8.270 nan 0.000 0.448 310 E N 3.091 123.185 120.200 -0.176 0.000 2.502 310 E HA 0.051 4.708 4.350 0.511 0.000 0.261 310 E C -2.029 174.426 176.600 -0.241 0.000 0.974 310 E CA -1.163 55.115 56.400 -0.202 0.000 0.936 310 E CB -0.212 29.404 29.700 -0.140 0.000 0.926 310 E HN 0.503 nan 8.360 nan 0.000 0.459 311 P HA 0.101 nan 4.420 nan 0.000 0.276 311 P C -0.292 176.669 177.300 -0.564 0.000 1.235 311 P CA -0.250 62.619 63.100 -0.385 0.000 0.772 311 P CB 0.411 31.893 31.700 -0.363 0.000 0.871 312 I N 3.868 124.214 120.570 -0.373 0.000 2.598 312 I HA 0.032 4.509 4.170 0.511 0.000 0.284 312 I C 0.135 176.191 176.117 -0.102 0.000 1.140 312 I CA 0.199 61.358 61.300 -0.236 0.000 1.420 312 I CB -0.915 37.007 38.000 -0.131 0.000 1.387 312 I HN 0.318 nan 8.210 nan 0.000 0.553 313 Y N 6.111 126.481 120.300 0.116 0.000 2.429 313 Y HA 0.552 5.380 4.550 0.464 0.000 0.342 313 Y C 0.324 176.384 175.900 0.267 0.000 1.004 313 Y CA -1.413 56.796 58.100 0.182 0.000 1.075 313 Y CB 1.618 40.121 38.460 0.071 0.000 1.214 313 Y HN 0.322 nan 8.280 nan 0.000 0.455 314 I N 4.828 125.675 120.570 0.462 0.000 2.378 314 I HA 0.436 4.913 4.170 0.511 0.000 0.291 314 I C -0.842 175.362 176.117 0.146 0.000 0.992 314 I CA -0.533 60.885 61.300 0.197 0.000 1.154 314 I CB 1.290 39.288 38.000 -0.003 0.000 1.315 314 I HN 0.375 nan 8.210 nan 0.000 0.448 315 I N 5.540 126.173 120.570 0.104 0.000 2.474 315 I HA 0.546 5.022 4.170 0.511 0.000 0.294 315 I C 0.171 176.367 176.117 0.132 0.000 1.005 315 I CA -0.188 61.157 61.300 0.075 0.000 1.113 315 I CB 2.164 40.164 38.000 -0.000 0.000 1.289 315 I HN 0.603 nan 8.210 nan 0.000 0.436 316 T N 0.612 115.263 114.554 0.161 0.000 2.812 316 T HA 0.399 5.055 4.350 0.511 0.000 0.294 316 T C -0.539 174.319 174.700 0.263 0.000 1.159 316 T CA -0.938 61.284 62.100 0.202 0.000 1.008 316 T CB 1.429 70.370 68.868 0.121 0.000 1.289 316 T HN 0.629 nan 8.240 nan 0.000 0.514 317 E N 0.341 120.661 120.200 0.201 0.000 2.653 317 E HA -0.042 4.614 4.350 0.511 0.000 0.264 317 E C -1.305 175.410 176.600 0.191 0.000 0.949 317 E CA 0.090 56.592 56.400 0.170 0.000 0.953 317 E CB 0.132 29.874 29.700 0.070 0.000 0.925 317 E HN 0.571 nan 8.360 nan 0.000 0.475 318 Y N 5.510 125.856 120.300 0.076 0.000 2.326 318 Y HA 0.240 5.089 4.550 0.498 0.000 0.337 318 Y C -0.571 175.344 175.900 0.026 0.000 1.023 318 Y CA -0.869 57.258 58.100 0.045 0.000 1.143 318 Y CB 0.774 39.254 38.460 0.034 0.000 1.183 318 Y HN 0.374 nan 8.280 nan 0.000 0.485 319 M N 5.738 124.940 119.600 -0.664 0.000 2.072 319 M HA 0.180 4.966 4.480 0.511 0.000 0.331 319 M C 0.616 176.490 176.300 -0.711 0.000 1.004 319 M CA -0.542 54.451 55.300 -0.510 0.000 0.952 319 M CB 1.327 33.763 32.600 -0.274 0.000 1.511 319 M HN 0.788 nan 8.290 nan 0.000 0.422 320 E N 2.698 122.616 120.200 -0.469 0.000 2.274 320 E HA -0.074 4.582 4.350 0.511 0.000 0.194 320 E C 0.614 177.141 176.600 -0.121 0.000 0.996 320 E CA 1.540 57.784 56.400 -0.259 0.000 0.840 320 E CB 0.265 29.964 29.700 -0.001 0.000 0.772 320 E HN 0.531 nan 8.360 nan 0.000 0.491 321 N N 0.267 118.881 118.700 -0.144 0.000 2.235 321 N HA 0.175 5.221 4.740 0.511 0.000 0.209 321 N C 0.386 175.883 175.510 -0.022 0.000 1.122 321 N CA 0.705 53.725 53.050 -0.050 0.000 0.845 321 N CB 0.692 39.054 38.487 -0.210 0.000 1.004 321 N HN 0.275 nan 8.380 nan 0.000 0.499 322 G N 1.024 109.769 108.800 -0.091 0.000 2.575 322 G HA2 -0.308 3.959 3.960 0.511 0.000 0.267 322 G HA3 -0.308 3.959 3.960 0.511 0.000 0.267 322 G C -0.028 174.849 174.900 -0.038 0.000 1.264 322 G CA 0.121 45.190 45.100 -0.051 0.000 0.935 322 G HN 0.477 nan 8.290 nan 0.000 0.568 323 S N -0.427 115.275 115.700 0.003 0.000 2.580 323 S HA 0.424 5.201 4.470 0.511 0.000 0.274 323 S C 1.593 176.226 174.600 0.055 0.000 1.329 323 S CA 0.397 58.601 58.200 0.007 0.000 1.036 323 S CB 1.488 64.692 63.200 0.007 0.000 0.919 323 S HN 1.894 nan 8.310 nan 0.000 0.515 324 L N 4.962 126.205 121.223 0.033 0.000 2.013 324 L HA -0.057 4.590 4.340 0.511 0.000 0.212 324 L C 2.512 179.466 176.870 0.139 0.000 1.073 324 L CA 2.236 57.124 54.840 0.080 0.000 0.753 324 L CB -0.996 41.083 42.059 0.032 0.000 0.890 324 L HN 0.764 nan 8.230 nan 0.000 0.432 325 V N -0.459 119.513 119.914 0.096 0.000 2.407 325 V HA -0.259 4.168 4.120 0.511 0.000 0.248 325 V C 2.100 178.258 176.094 0.107 0.000 1.055 325 V CA 2.303 64.665 62.300 0.104 0.000 1.049 325 V CB -0.529 31.348 31.823 0.090 0.000 0.662 325 V HN 0.570 nan 8.190 nan 0.000 0.455 326 D N -0.497 119.963 120.400 0.101 0.000 2.123 326 D HA -0.149 4.798 4.640 0.511 0.000 0.200 326 D C 1.845 178.212 176.300 0.112 0.000 0.976 326 D CA 1.643 55.697 54.000 0.089 0.000 0.831 326 D CB -0.335 40.508 40.800 0.072 0.000 0.974 326 D HN 0.587 nan 8.370 nan 0.000 0.469 327 F N 1.479 121.443 119.950 0.023 0.000 2.216 327 F HA -0.071 4.762 4.527 0.510 0.000 0.300 327 F C 1.984 177.820 175.800 0.060 0.000 1.085 327 F CA 0.876 58.893 58.000 0.028 0.000 1.326 327 F CB -0.148 38.860 39.000 0.014 0.000 1.027 327 F HN -0.140 nan 8.300 nan 0.000 0.497 328 L N 0.094 121.403 121.223 0.142 0.000 2.456 328 L HA -0.142 4.505 4.340 0.511 0.000 0.224 328 L C 1.776 178.688 176.870 0.069 0.000 1.148 328 L CA 1.082 56.027 54.840 0.175 0.000 0.825 328 L CB -0.485 41.732 42.059 0.264 0.000 0.937 328 L HN 0.139 nan 8.230 nan 0.000 0.450 329 K N -0.876 119.505 120.400 -0.033 0.000 2.361 329 K HA 0.056 4.682 4.320 0.511 0.000 0.194 329 K C 0.933 177.449 176.600 -0.141 0.000 1.032 329 K CA 0.152 56.397 56.287 -0.069 0.000 1.048 329 K CB 0.267 32.757 32.500 -0.016 0.000 0.842 329 K HN 0.289 nan 8.250 nan 0.000 0.526 330 T N -0.810 113.610 114.554 -0.222 0.000 2.868 330 T HA 0.128 4.784 4.350 0.511 0.000 0.292 330 T C -2.021 172.526 174.700 -0.254 0.000 1.028 330 T CA -1.735 60.226 62.100 -0.232 0.000 1.059 330 T CB 1.137 69.841 68.868 -0.274 0.000 0.991 330 T HN -0.257 nan 8.240 nan 0.000 0.531 331 P HA -0.166 nan 4.420 nan 0.000 0.217 331 P C 1.840 179.044 177.300 -0.160 0.000 1.158 331 P CA 1.381 64.397 63.100 -0.140 0.000 0.887 331 P CB -0.184 31.464 31.700 -0.087 0.000 0.792 332 S N -0.560 115.025 115.700 -0.191 0.000 2.351 332 S HA -0.154 4.622 4.470 0.511 0.000 0.220 332 S C 2.259 176.705 174.600 -0.257 0.000 1.035 332 S CA 1.755 59.852 58.200 -0.173 0.000 1.031 332 S CB -1.674 61.447 63.200 -0.131 0.000 0.928 332 S HN 0.309 nan 8.310 nan 0.000 0.433 333 G N 1.671 110.105 108.800 -0.610 0.000 2.469 333 G HA2 -0.218 4.049 3.960 0.511 0.000 0.219 333 G HA3 -0.218 4.049 3.960 0.511 0.000 0.219 333 G C 1.326 176.164 174.900 -0.102 0.000 1.150 333 G CA 1.043 45.869 45.100 -0.457 0.000 0.763 333 G HN 0.513 nan 8.290 nan 0.000 0.561 334 I N 0.200 120.621 120.570 -0.249 0.000 2.361 334 I HA -0.110 4.366 4.170 0.511 0.000 0.251 334 I C 2.417 178.445 176.117 -0.149 0.000 1.133 334 I CA 1.035 62.124 61.300 -0.351 0.000 1.413 334 I CB -0.078 37.739 38.000 -0.305 0.000 1.073 334 I HN 0.123 nan 8.210 nan 0.000 0.424 335 K N 0.824 121.182 120.400 -0.070 0.000 2.487 335 K HA 0.137 4.764 4.320 0.511 0.000 0.192 335 K C 0.435 177.066 176.600 0.051 0.000 1.027 335 K CA 0.176 56.456 56.287 -0.010 0.000 1.054 335 K CB 0.066 32.559 32.500 -0.011 0.000 0.824 335 K HN 0.303 nan 8.250 nan 0.000 0.510 336 L N 2.512 123.798 121.223 0.105 0.000 2.416 336 L HA 0.021 4.667 4.340 0.511 0.000 0.272 336 L C 1.058 178.006 176.870 0.129 0.000 1.161 336 L CA -0.270 54.654 54.840 0.140 0.000 0.845 336 L CB 0.362 42.538 42.059 0.195 0.000 1.119 336 L HN 0.184 nan 8.230 nan 0.000 0.464 337 T N -0.648 113.969 114.554 0.105 0.000 2.766 337 T HA 0.061 4.717 4.350 0.511 0.000 0.295 337 T C 1.066 175.821 174.700 0.090 0.000 1.024 337 T CA -0.643 61.512 62.100 0.091 0.000 1.018 337 T CB 1.129 70.047 68.868 0.083 0.000 1.002 337 T HN 0.479 nan 8.240 nan 0.000 0.532 338 I N 1.175 121.789 120.570 0.074 0.000 2.454 338 I HA -0.110 4.366 4.170 0.511 0.000 0.254 338 I C 2.215 178.390 176.117 0.097 0.000 1.156 338 I CA 1.106 62.442 61.300 0.061 0.000 1.433 338 I CB -0.950 37.072 38.000 0.037 0.000 1.082 338 I HN 0.838 nan 8.210 nan 0.000 0.432 339 N N 0.622 119.400 118.700 0.130 0.000 2.106 339 N HA -0.274 4.772 4.740 0.511 0.000 0.188 339 N C 2.005 177.683 175.510 0.279 0.000 1.029 339 N CA 1.449 54.640 53.050 0.234 0.000 0.848 339 N CB -0.064 38.544 38.487 0.203 0.000 1.007 339 N HN 0.208 nan 8.380 nan 0.000 0.423 340 K N 1.277 121.780 120.400 0.172 0.000 2.097 340 K HA 0.043 4.669 4.320 0.511 0.000 0.205 340 K C 2.252 178.863 176.600 0.019 0.000 1.050 340 K CA 0.733 57.070 56.287 0.084 0.000 0.938 340 K CB -0.401 32.156 32.500 0.094 0.000 0.718 340 K HN 0.219 nan 8.250 nan 0.000 0.442 341 L N 0.227 121.476 121.223 0.043 0.000 2.012 341 L HA -0.214 4.433 4.340 0.511 0.000 0.210 341 L C 2.299 179.169 176.870 0.000 0.000 1.073 341 L CA 1.373 56.217 54.840 0.006 0.000 0.748 341 L CB -0.498 41.551 42.059 -0.017 0.000 0.891 341 L HN 0.190 nan 8.230 nan 0.000 0.431 342 L N -0.547 120.705 121.223 0.049 0.000 2.093 342 L HA -0.231 4.416 4.340 0.511 0.000 0.208 342 L C 2.377 179.217 176.870 -0.050 0.000 1.085 342 L CA 1.149 56.038 54.840 0.082 0.000 0.755 342 L CB -0.647 41.545 42.059 0.222 0.000 0.904 342 L HN 0.309 nan 8.230 nan 0.000 0.435 343 D N 0.539 120.782 120.400 -0.261 0.000 2.126 343 D HA -0.264 4.682 4.640 0.511 0.000 0.190 343 D C 2.234 178.358 176.300 -0.295 0.000 1.001 343 D CA 1.910 55.528 54.000 -0.636 0.000 0.841 343 D CB -0.050 40.253 40.800 -0.828 0.000 0.949 343 D HN 0.203 nan 8.370 nan 0.000 0.446 344 M N -0.068 119.433 119.600 -0.164 0.000 2.117 344 M HA -0.096 4.690 4.480 0.511 0.000 0.262 344 M C 2.398 178.678 176.300 -0.033 0.000 1.065 344 M CA 1.484 56.728 55.300 -0.093 0.000 1.114 344 M CB -0.225 32.339 32.600 -0.061 0.000 1.361 344 M HN 0.108 nan 8.290 nan 0.000 0.408 345 A N 0.559 123.377 122.820 -0.004 0.000 1.883 345 A HA -0.150 4.477 4.320 0.511 0.000 0.217 345 A C 2.366 180.044 177.584 0.156 0.000 1.186 345 A CA 2.163 54.253 52.037 0.088 0.000 0.624 345 A CB -1.027 18.016 19.000 0.071 0.000 0.822 345 A HN 0.513 nan 8.150 nan 0.000 0.444 346 A N -0.711 122.133 122.820 0.041 0.000 1.902 346 A HA -0.210 4.416 4.320 0.511 0.000 0.217 346 A C 2.121 179.695 177.584 -0.017 0.000 1.181 346 A CA 1.636 53.678 52.037 0.008 0.000 0.623 346 A CB -0.644 18.325 19.000 -0.052 0.000 0.818 346 A HN 0.675 nan 8.150 nan 0.000 0.443 347 Q N -0.416 119.355 119.800 -0.050 0.000 2.077 347 Q HA -0.182 4.464 4.340 0.511 0.000 0.206 347 Q C 2.073 178.051 176.000 -0.037 0.000 0.989 347 Q CA 1.760 57.532 55.803 -0.052 0.000 0.853 347 Q CB -0.452 28.242 28.738 -0.073 0.000 0.907 347 Q HN 0.748 nan 8.270 nan 0.000 0.418 348 I N 0.791 121.368 120.570 0.011 0.000 2.226 348 I HA -0.271 4.206 4.170 0.511 0.000 0.245 348 I C 2.477 178.553 176.117 -0.068 0.000 1.100 348 I CA 0.981 62.295 61.300 0.024 0.000 1.374 348 I CB -0.445 37.646 38.000 0.152 0.000 1.057 348 I HN 0.164 nan 8.210 nan 0.000 0.413 349 A N 0.298 123.086 122.820 -0.053 0.000 1.933 349 A HA -0.268 4.358 4.320 0.511 0.000 0.218 349 A C 2.317 179.782 177.584 -0.198 0.000 1.175 349 A CA 1.917 53.783 52.037 -0.285 0.000 0.628 349 A CB -0.654 18.211 19.000 -0.225 0.000 0.814 349 A HN 0.516 nan 8.150 nan 0.000 0.444 350 E N -0.449 119.683 120.200 -0.112 0.000 2.085 350 E HA -0.150 4.507 4.350 0.511 0.000 0.194 350 E C 2.026 178.530 176.600 -0.160 0.000 0.994 350 E CA 1.251 57.599 56.400 -0.087 0.000 0.801 350 E CB -0.455 29.221 29.700 -0.041 0.000 0.743 350 E HN 0.502 nan 8.360 nan 0.000 0.453 351 G N 0.591 109.268 108.800 -0.205 0.000 2.408 351 G HA2 -0.208 4.059 3.960 0.511 0.000 0.217 351 G HA3 -0.208 4.059 3.960 0.511 0.000 0.217 351 G C 1.494 176.251 174.900 -0.237 0.000 1.150 351 G CA 0.710 45.653 45.100 -0.261 0.000 0.776 351 G HN 0.181 nan 8.290 nan 0.000 0.542 352 M N 1.127 120.482 119.600 -0.408 0.000 2.394 352 M HA 0.159 4.946 4.480 0.511 0.000 0.264 352 M C 2.875 178.900 176.300 -0.458 0.000 1.073 352 M CA 0.825 55.701 55.300 -0.707 0.000 1.111 352 M CB -0.879 30.666 32.600 -1.760 0.000 1.401 352 M HN 0.317 nan 8.290 nan 0.000 0.448 353 A N -0.366 122.329 122.820 -0.208 0.000 1.969 353 A HA -0.173 4.454 4.320 0.511 0.000 0.218 353 A C 2.045 179.650 177.584 0.035 0.000 1.169 353 A CA 1.110 53.156 52.037 0.014 0.000 0.635 353 A CB -0.858 18.168 19.000 0.042 0.000 0.810 353 A HN 0.434 nan 8.150 nan 0.000 0.445 354 F N 0.423 120.276 119.950 -0.163 0.000 2.163 354 F HA -0.026 4.805 4.527 0.508 0.000 0.297 354 F C 1.868 177.629 175.800 -0.065 0.000 1.094 354 F CA 1.235 59.157 58.000 -0.131 0.000 1.290 354 F CB -0.214 38.581 39.000 -0.342 0.000 1.017 354 F HN 0.155 nan 8.300 nan 0.000 0.483 355 I N 0.607 121.098 120.570 -0.132 0.000 2.163 355 I HA -0.319 4.157 4.170 0.511 0.000 0.243 355 I C 2.514 178.590 176.117 -0.069 0.000 1.085 355 I CA 2.003 63.224 61.300 -0.132 0.000 1.347 355 I CB -0.619 37.391 38.000 0.016 0.000 1.044 355 I HN 0.271 nan 8.210 nan 0.000 0.408 356 E N 1.421 121.616 120.200 -0.008 0.000 2.058 356 E HA -0.327 4.329 4.350 0.511 0.000 0.194 356 E C 1.939 178.547 176.600 0.012 0.000 0.997 356 E CA 1.983 58.427 56.400 0.072 0.000 0.801 356 E CB -0.063 29.744 29.700 0.179 0.000 0.746 356 E HN 0.597 nan 8.360 nan 0.000 0.450 357 E N -0.126 120.048 120.200 -0.043 0.000 2.274 357 E HA -0.128 4.528 4.350 0.511 0.000 0.194 357 E C 1.593 178.131 176.600 -0.104 0.000 0.996 357 E CA 0.719 57.086 56.400 -0.055 0.000 0.840 357 E CB 0.061 29.740 29.700 -0.035 0.000 0.772 357 E HN 0.057 nan 8.360 nan 0.000 0.491 358 R N 0.646 121.034 120.500 -0.187 0.000 2.310 358 R HA 0.136 4.783 4.340 0.511 0.000 0.202 358 R C 0.019 176.353 176.300 0.057 0.000 0.933 358 R CA 0.309 56.333 56.100 -0.126 0.000 1.054 358 R CB -0.798 29.311 30.300 -0.318 0.000 0.985 358 R HN 0.204 nan 8.270 nan 0.000 0.489 359 N N -0.279 118.427 118.700 0.010 0.000 2.776 359 N HA -0.223 4.824 4.740 0.511 0.000 0.249 359 N C -1.146 174.295 175.510 -0.115 0.000 1.111 359 N CA 0.821 53.847 53.050 -0.040 0.000 0.711 359 N CB -1.506 36.927 38.487 -0.090 0.000 1.065 359 N HN 0.252 nan 8.380 nan 0.000 0.556 360 Y N 0.062 120.330 120.300 -0.055 0.000 2.534 360 Y HA 0.700 5.557 4.550 0.512 0.000 0.329 360 Y C 1.279 177.195 175.900 0.026 0.000 1.154 360 Y CA -0.890 57.195 58.100 -0.024 0.000 1.192 360 Y CB 1.135 39.572 38.460 -0.038 0.000 1.275 360 Y HN 0.092 nan 8.280 nan 0.000 0.491 361 I N -1.952 118.737 120.570 0.198 0.000 2.892 361 I HA 0.421 4.898 4.170 0.511 0.000 0.306 361 I C 0.155 176.388 176.117 0.193 0.000 1.078 361 I CA -0.776 60.638 61.300 0.190 0.000 1.032 361 I CB 2.369 40.456 38.000 0.147 0.000 1.229 361 I HN 0.648 nan 8.210 nan 0.000 0.435 362 H N 3.178 122.309 119.070 0.102 0.000 2.406 362 H HA 0.262 5.124 4.556 0.509 0.000 0.304 362 H C 0.831 176.152 175.328 -0.012 0.000 1.042 362 H CA 1.287 57.364 56.048 0.048 0.000 1.360 362 H CB 0.592 30.353 29.762 -0.001 0.000 1.448 362 H HN 0.808 nan 8.280 nan 0.000 0.553 363 R N -0.643 119.967 120.500 0.182 0.000 3.749 363 R HA -0.175 4.471 4.340 0.511 0.000 0.476 363 R C -0.502 175.876 176.300 0.131 0.000 0.814 363 R CA 1.435 57.544 56.100 0.014 0.000 1.494 363 R CB -1.435 28.622 30.300 -0.405 0.000 2.164 363 R HN 0.297 nan 8.270 nan 0.000 0.473 364 D N 0.472 121.069 120.400 0.329 0.000 2.945 364 D HA 0.185 5.131 4.640 0.511 0.000 0.369 364 D C -1.168 175.225 176.300 0.154 0.000 1.294 364 D CA -0.390 53.756 54.000 0.244 0.000 0.778 364 D CB 0.371 41.258 40.800 0.146 0.000 1.188 364 D HN -0.003 nan 8.370 nan 0.000 0.479 365 L N 2.493 123.774 121.223 0.097 0.000 2.360 365 L HA 0.489 5.135 4.340 0.511 0.000 0.276 365 L C 0.002 176.931 176.870 0.098 0.000 1.121 365 L CA 0.581 55.379 54.840 -0.070 0.000 0.845 365 L CB -0.108 41.971 42.059 0.032 0.000 1.143 365 L HN 0.343 nan 8.230 nan 0.000 0.452 366 R N 3.468 123.978 120.500 0.017 0.000 2.828 366 R HA 0.501 5.148 4.340 0.511 0.000 0.280 366 R C -0.244 176.067 176.300 0.018 0.000 1.020 366 R CA -0.310 55.840 56.100 0.083 0.000 0.855 366 R CB 0.042 30.178 30.300 -0.273 0.000 1.278 366 R HN 0.387 nan 8.270 nan 0.000 0.495 367 A N 1.047 123.926 122.820 0.099 0.000 1.972 367 A HA -0.027 4.599 4.320 0.511 0.000 0.219 367 A C 2.134 179.721 177.584 0.005 0.000 1.169 367 A CA 1.989 54.060 52.037 0.058 0.000 0.635 367 A CB -0.792 18.271 19.000 0.106 0.000 0.810 367 A HN 0.874 nan 8.150 nan 0.000 0.446 368 A N -0.306 122.492 122.820 -0.035 0.000 2.125 368 A HA -0.125 4.502 4.320 0.511 0.000 0.219 368 A C 1.505 179.048 177.584 -0.068 0.000 1.156 368 A CA 1.539 53.541 52.037 -0.058 0.000 0.671 368 A CB -0.357 18.576 19.000 -0.111 0.000 0.794 368 A HN 0.502 nan 8.150 nan 0.000 0.459 369 N N -0.400 118.247 118.700 -0.089 0.000 2.214 369 N HA 0.195 5.241 4.740 0.511 0.000 0.214 369 N C -0.568 174.869 175.510 -0.121 0.000 1.132 369 N CA 0.081 53.068 53.050 -0.106 0.000 0.856 369 N CB 0.606 39.020 38.487 -0.122 0.000 1.020 369 N HN 0.247 nan 8.380 nan 0.000 0.509 370 I N 1.672 122.191 120.570 -0.085 0.000 2.377 370 I HA 0.355 4.831 4.170 0.511 0.000 0.293 370 I C 0.327 176.404 176.117 -0.066 0.000 0.987 370 I CA -0.550 60.703 61.300 -0.078 0.000 1.185 370 I CB 1.341 39.309 38.000 -0.053 0.000 1.341 370 I HN -0.225 nan 8.210 nan 0.000 0.455 371 L N 5.759 126.935 121.223 -0.078 0.000 2.334 371 L HA 0.698 5.344 4.340 0.511 0.000 0.270 371 L C -0.461 176.330 176.870 -0.132 0.000 1.018 371 L CA -1.032 53.752 54.840 -0.093 0.000 0.811 371 L CB 2.227 44.232 42.059 -0.089 0.000 1.271 371 L HN 0.204 nan 8.230 nan 0.000 0.443 372 V N 0.078 119.882 119.914 -0.183 0.000 2.604 372 V HA 0.419 4.845 4.120 0.511 0.000 0.305 372 V C 0.111 176.053 176.094 -0.254 0.000 1.043 372 V CA -0.653 61.483 62.300 -0.273 0.000 0.888 372 V CB 1.815 33.338 31.823 -0.500 0.000 0.995 372 V HN 0.927 nan 8.190 nan 0.000 0.429 373 S N 1.531 117.099 115.700 -0.220 0.000 2.681 373 S HA 0.217 4.993 4.470 0.511 0.000 0.270 373 S C 0.920 175.430 174.600 -0.151 0.000 1.209 373 S CA 0.086 58.188 58.200 -0.163 0.000 0.988 373 S CB 1.084 64.218 63.200 -0.109 0.000 1.006 373 S HN 0.875 nan 8.310 nan 0.000 0.558 374 D N -0.095 120.257 120.400 -0.080 0.000 2.310 374 D HA -0.120 4.826 4.640 0.511 0.000 0.212 374 D C 1.362 177.646 176.300 -0.027 0.000 0.965 374 D CA 1.447 55.429 54.000 -0.031 0.000 0.879 374 D CB -0.977 39.835 40.800 0.019 0.000 0.921 374 D HN 0.676 nan 8.370 nan 0.000 0.510 375 T N -1.869 112.658 114.554 -0.046 0.000 3.223 375 T HA 0.317 4.974 4.350 0.511 0.000 0.259 375 T C 1.101 175.765 174.700 -0.059 0.000 1.015 375 T CA -0.568 61.512 62.100 -0.033 0.000 0.908 375 T CB -0.767 68.088 68.868 -0.022 0.000 1.054 375 T HN 0.234 nan 8.240 nan 0.000 0.567 376 L N 0.386 121.538 121.223 -0.117 0.000 3.660 376 L HA -0.172 4.475 4.340 0.511 0.000 0.440 376 L C 0.046 176.826 176.870 -0.150 0.000 1.262 376 L CA -0.175 54.557 54.840 -0.179 0.000 0.837 376 L CB -2.798 39.207 42.059 -0.089 0.000 1.689 376 L HN 0.357 nan 8.230 nan 0.000 0.890 377 S N -0.695 114.919 115.700 -0.144 0.000 2.617 377 S HA 0.609 5.385 4.470 0.511 0.000 0.283 377 S C 0.161 174.678 174.600 -0.138 0.000 1.189 377 S CA -0.477 57.652 58.200 -0.118 0.000 1.036 377 S CB 1.944 65.093 63.200 -0.085 0.000 1.014 377 S HN 0.395 nan 8.310 nan 0.000 0.522 378 C N 2.813 122.048 119.300 -0.109 0.000 2.417 378 C HA 0.661 5.428 4.460 0.511 0.000 0.324 378 C C -0.168 174.780 174.990 -0.070 0.000 1.240 378 C CA -0.979 57.980 59.018 -0.099 0.000 1.632 378 C CB 0.538 28.227 27.740 -0.084 0.000 2.241 378 C HN 0.768 nan 8.230 nan 0.000 0.499 379 K N 2.362 122.723 120.400 -0.064 0.000 2.469 379 K HA 0.596 5.222 4.320 0.511 0.000 0.254 379 K C -1.169 175.408 176.600 -0.037 0.000 0.939 379 K CA -0.496 55.771 56.287 -0.034 0.000 0.812 379 K CB 2.157 34.650 32.500 -0.012 0.000 1.301 379 K HN 0.545 nan 8.250 nan 0.000 0.433 380 I N 1.852 122.412 120.570 -0.017 0.000 2.638 380 I HA 0.307 4.784 4.170 0.511 0.000 0.286 380 I C 0.257 176.333 176.117 -0.068 0.000 1.088 380 I CA 0.195 61.444 61.300 -0.084 0.000 1.397 380 I CB 1.150 39.100 38.000 -0.083 0.000 1.414 380 I HN 0.753 nan 8.210 nan 0.000 0.566 381 A N 3.201 125.853 122.820 -0.280 0.000 2.533 381 A HA 0.605 5.232 4.320 0.511 0.000 0.293 381 A C -1.052 176.271 177.584 -0.435 0.000 1.228 381 A CA -0.531 51.350 52.037 -0.260 0.000 0.689 381 A CB 1.003 19.970 19.000 -0.055 0.000 1.303 381 A HN 0.648 nan 8.150 nan 0.000 0.444 382 D N -1.130 119.136 120.400 -0.224 0.000 3.133 382 D HA -0.133 4.813 4.640 0.511 0.000 0.239 382 D C -0.368 175.727 176.300 -0.342 0.000 1.136 382 D CA 0.999 54.901 54.000 -0.162 0.000 0.898 382 D CB -1.314 39.436 40.800 -0.083 0.000 0.959 382 D HN 0.456 nan 8.370 nan 0.000 0.415 383 F N -0.556 119.307 119.950 -0.144 0.000 2.692 383 F HA 0.272 5.097 4.527 0.497 0.000 0.303 383 F C 2.353 178.001 175.800 -0.253 0.000 1.114 383 F CA 0.201 58.032 58.000 -0.282 0.000 1.361 383 F CB 0.395 39.267 39.000 -0.214 0.000 1.063 383 F HN 0.338 nan 8.300 nan 0.000 0.550 384 G N 0.404 109.151 108.800 -0.088 0.000 2.450 384 G HA2 -0.205 4.062 3.960 0.511 0.000 0.220 384 G HA3 -0.205 4.062 3.960 0.511 0.000 0.220 384 G C 1.519 176.358 174.900 -0.103 0.000 1.130 384 G CA 0.773 45.815 45.100 -0.096 0.000 0.760 384 G HN 0.415 nan 8.290 nan 0.000 0.557 385 L N 0.349 121.487 121.223 -0.142 0.000 2.585 385 L HA 0.368 5.015 4.340 0.511 0.000 0.226 385 L C 1.769 178.550 176.870 -0.148 0.000 1.113 385 L CA -0.310 54.450 54.840 -0.133 0.000 0.876 385 L CB -0.058 41.929 42.059 -0.120 0.000 1.072 385 L HN 0.194 nan 8.230 nan 0.000 0.468 386 A N 1.274 124.005 122.820 -0.148 0.000 2.561 386 A HA 0.305 4.932 4.320 0.511 0.000 0.234 386 A C 0.045 177.658 177.584 0.048 0.000 1.055 386 A CA 0.454 52.471 52.037 -0.033 0.000 0.756 386 A CB 0.112 19.151 19.000 0.064 0.000 0.986 386 A HN 0.208 nan 8.150 nan 0.000 0.505 387 R N 0.764 121.314 120.500 0.083 0.000 2.651 387 R HA 0.371 5.018 4.340 0.511 0.000 0.278 387 R C -1.403 174.796 176.300 -0.168 0.000 1.010 387 R CA -1.045 55.052 56.100 -0.006 0.000 0.896 387 R CB 1.308 31.572 30.300 -0.060 0.000 1.211 387 R HN 0.655 nan 8.270 nan 0.000 0.456 388 L N 3.616 124.609 121.223 -0.383 0.000 2.410 388 L HA 0.282 4.928 4.340 0.511 0.000 0.273 388 L C -0.388 176.278 176.870 -0.339 0.000 1.144 388 L CA 0.295 54.714 54.840 -0.702 0.000 0.863 388 L CB 0.261 41.962 42.059 -0.596 0.000 1.140 388 L HN 0.396 nan 8.230 nan 0.000 0.463 389 I N 6.161 126.551 120.570 -0.300 0.000 2.321 389 I HA 0.211 4.688 4.170 0.511 0.000 0.291 389 I C 1.036 177.073 176.117 -0.132 0.000 0.998 389 I CA -0.154 61.057 61.300 -0.148 0.000 1.227 389 I CB 1.408 39.360 38.000 -0.080 0.000 1.368 389 I HN 0.718 nan 8.210 nan 0.000 0.466 390 E N 3.399 123.544 120.200 -0.092 0.000 2.452 390 E HA 0.054 4.710 4.350 0.511 0.000 0.197 390 E C -0.471 176.103 176.600 -0.044 0.000 1.022 390 E CA 0.376 56.734 56.400 -0.069 0.000 0.890 390 E CB 0.447 30.111 29.700 -0.060 0.000 0.918 390 E HN 0.574 nan 8.360 nan 0.000 0.496 391 D N 0.991 121.370 120.400 -0.035 0.000 2.785 391 D HA 0.063 5.010 4.640 0.511 0.000 0.324 391 D C -0.578 175.716 176.300 -0.011 0.000 1.523 391 D CA -0.431 53.557 54.000 -0.020 0.000 0.789 391 D CB -0.033 40.758 40.800 -0.016 0.000 1.171 391 D HN -0.172 nan 8.370 nan 0.000 0.447 392 N N 2.082 120.775 118.700 -0.011 0.000 2.696 392 N HA -0.265 4.782 4.740 0.511 0.000 0.271 392 N C -0.452 175.071 175.510 0.020 0.000 0.997 392 N CA 1.240 54.294 53.050 0.007 0.000 0.801 392 N CB -0.328 38.167 38.487 0.013 0.000 0.913 392 N HN 0.686 nan 8.380 nan 0.000 0.557 396 A N 2.902 125.883 122.820 0.269 0.000 2.259 396 A HA 0.771 5.397 4.320 0.511 0.000 0.278 396 A C 0.659 178.361 177.584 0.197 0.000 1.107 396 A CA -0.543 51.660 52.037 0.278 0.000 0.828 396 A CB 0.371 19.693 19.000 0.537 0.000 1.111 396 A HN 0.823 nan 8.150 nan 0.000 0.498 397 R N -0.383 120.208 120.500 0.152 0.000 2.873 397 R HA 0.006 4.652 4.340 0.511 0.000 0.267 397 R C 0.592 176.955 176.300 0.105 0.000 1.009 397 R CA 0.276 56.434 56.100 0.097 0.000 1.152 397 R CB 0.237 30.570 30.300 0.055 0.000 1.047 397 R HN 0.847 nan 8.270 nan 0.000 0.470 398 E N 0.272 120.515 120.200 0.073 0.000 2.427 398 E HA -0.052 4.605 4.350 0.511 0.000 0.196 398 E C 1.350 177.979 176.600 0.048 0.000 1.028 398 E CA 0.776 57.216 56.400 0.067 0.000 0.864 398 E CB 0.267 29.998 29.700 0.052 0.000 0.813 398 E HN 0.820 nan 8.360 nan 0.000 0.514 399 G N 0.638 109.455 108.800 0.030 0.000 3.159 399 G HA2 0.277 4.544 3.960 0.511 0.000 0.232 399 G HA3 0.277 4.544 3.960 0.511 0.000 0.232 399 G C 0.424 175.303 174.900 -0.034 0.000 1.116 399 G CA 0.077 45.178 45.100 0.003 0.000 0.767 399 G HN 0.184 nan 8.290 nan 0.000 0.547 400 A N 1.520 124.320 122.820 -0.034 0.000 2.477 400 A HA 0.525 5.152 4.320 0.511 0.000 0.246 400 A C 0.467 177.852 177.584 -0.331 0.000 1.078 400 A CA -0.091 51.835 52.037 -0.185 0.000 0.770 400 A CB 0.320 19.259 19.000 -0.102 0.000 1.011 400 A HN 0.281 nan 8.150 nan 0.000 0.494 401 K N 2.271 122.346 120.400 -0.543 0.000 2.270 401 K HA 0.704 5.330 4.320 0.511 0.000 0.255 401 K C -1.708 174.482 176.600 -0.683 0.000 0.936 401 K CA -0.242 55.797 56.287 -0.414 0.000 0.809 401 K CB 1.161 33.555 32.500 -0.176 0.000 1.131 401 K HN 0.364 nan 8.250 nan 0.000 0.427 402 F N 0.787 120.801 119.950 0.107 0.000 2.603 402 F HA 0.405 5.236 4.527 0.508 0.000 0.317 402 F C -2.115 173.766 175.800 0.135 0.000 1.066 402 F CA -2.488 55.594 58.000 0.137 0.000 0.941 402 F CB 1.356 40.493 39.000 0.228 0.000 1.291 402 F HN 0.343 nan 8.300 nan 0.000 0.472 403 P HA 0.175 nan 4.420 nan 0.000 0.261 403 P C 0.755 178.285 177.300 0.384 0.000 1.203 403 P CA 0.465 63.765 63.100 0.333 0.000 0.767 403 P CB 0.386 32.269 31.700 0.305 0.000 0.785 404 I N 2.692 123.429 120.570 0.278 0.000 2.252 404 I HA -0.237 4.240 4.170 0.511 0.000 0.245 404 I C 1.928 178.133 176.117 0.146 0.000 1.102 404 I CA 1.425 62.822 61.300 0.161 0.000 1.385 404 I CB -0.169 37.869 38.000 0.064 0.000 1.064 404 I HN 0.364 nan 8.210 nan 0.000 0.414 405 K N -0.339 120.177 120.400 0.194 0.000 2.283 405 K HA -0.140 4.487 4.320 0.511 0.000 0.202 405 K C 1.629 178.269 176.600 0.067 0.000 1.048 405 K CA 1.020 57.334 56.287 0.044 0.000 0.948 405 K CB 0.009 32.415 32.500 -0.156 0.000 0.742 405 K HN 0.443 nan 8.250 nan 0.000 0.458 406 W N 1.003 122.445 121.300 0.237 0.000 3.177 406 W HA 0.114 5.087 4.660 0.522 0.000 0.309 406 W C 0.024 176.723 176.519 0.300 0.000 1.224 406 W CA 0.065 57.576 57.345 0.277 0.000 1.718 406 W CB 0.594 30.186 29.460 0.221 0.000 1.078 406 W HN -0.187 nan 8.180 nan 0.000 0.618 407 T N 0.982 115.753 114.554 0.361 0.000 2.797 407 T HA 0.540 5.196 4.350 0.511 0.000 0.279 407 T C 0.198 174.752 174.700 -0.244 0.000 0.991 407 T CA -0.435 61.752 62.100 0.145 0.000 0.979 407 T CB 2.213 71.170 68.868 0.149 0.000 0.943 407 T HN -0.061 nan 8.240 nan 0.000 0.444 408 A N 4.760 127.295 122.820 -0.475 0.000 2.520 408 A HA 0.337 4.964 4.320 0.511 0.000 0.235 408 A C -1.155 175.951 177.584 -0.797 0.000 1.065 408 A CA -0.925 50.477 52.037 -1.058 0.000 0.764 408 A CB -0.246 18.384 19.000 -0.618 0.000 1.002 408 A HN 0.542 nan 8.150 nan 0.000 0.502 409 P HA -0.261 nan 4.420 nan 0.000 0.216 409 P C 1.467 178.462 177.300 -0.509 0.000 1.157 409 P CA 1.909 64.659 63.100 -0.583 0.000 0.880 409 P CB 0.066 31.459 31.700 -0.512 0.000 0.791 410 E N -0.055 119.880 120.200 -0.442 0.000 2.150 410 E HA -0.140 4.517 4.350 0.511 0.000 0.193 410 E C 1.813 178.177 176.600 -0.392 0.000 0.985 410 E CA 1.701 57.907 56.400 -0.323 0.000 0.814 410 E CB -1.063 28.580 29.700 -0.094 0.000 0.752 410 E HN 0.165 nan 8.360 nan 0.000 0.466 411 A N 1.457 123.941 122.820 -0.560 0.000 1.970 411 A HA 0.063 4.690 4.320 0.511 0.000 0.216 411 A C 2.381 179.677 177.584 -0.480 0.000 1.170 411 A CA 0.812 52.344 52.037 -0.841 0.000 0.645 411 A CB -0.465 17.577 19.000 -1.597 0.000 0.816 411 A HN 0.230 nan 8.150 nan 0.000 0.447 412 I N 0.176 120.524 120.570 -0.370 0.000 2.202 412 I HA -0.232 4.244 4.170 0.511 0.000 0.242 412 I C 1.969 177.941 176.117 -0.243 0.000 1.091 412 I CA 1.236 62.418 61.300 -0.197 0.000 1.368 412 I CB -0.371 37.503 38.000 -0.210 0.000 1.058 412 I HN 0.281 nan 8.210 nan 0.000 0.410 413 N N -0.185 118.229 118.700 -0.476 0.000 2.300 413 N HA -0.100 4.946 4.740 0.511 0.000 0.179 413 N C 1.136 176.298 175.510 -0.580 0.000 1.016 413 N CA 1.326 53.965 53.050 -0.684 0.000 0.876 413 N CB 0.028 37.798 38.487 -1.195 0.000 0.979 413 N HN 0.403 nan 8.380 nan 0.000 0.432 414 Y N -1.653 118.595 120.300 -0.086 0.000 2.499 414 Y HA 0.409 5.266 4.550 0.511 0.000 0.253 414 Y C 1.529 177.410 175.900 -0.032 0.000 1.105 414 Y CA -0.338 57.728 58.100 -0.057 0.000 1.240 414 Y CB 0.077 38.494 38.460 -0.071 0.000 1.289 414 Y HN 0.012 nan 8.280 nan 0.000 0.534 415 G N 1.304 110.124 108.800 0.033 0.000 2.148 415 G HA2 -0.293 3.973 3.960 0.511 0.000 0.254 415 G HA3 -0.293 3.973 3.960 0.511 0.000 0.254 415 G C 0.244 175.179 174.900 0.058 0.000 0.981 415 G CA 0.526 45.690 45.100 0.106 0.000 0.670 415 G HN 0.492 nan 8.290 nan 0.000 0.528 416 T N -1.120 113.383 114.554 -0.086 0.000 2.738 416 T HA 0.672 5.329 4.350 0.511 0.000 0.298 416 T C -0.287 174.273 174.700 -0.233 0.000 0.962 416 T CA -0.734 61.340 62.100 -0.044 0.000 0.972 416 T CB 0.896 69.774 68.868 0.017 0.000 0.928 416 T HN 0.257 nan 8.240 nan 0.000 0.474 417 F N 2.417 122.344 119.950 -0.038 0.000 2.427 417 F HA 0.600 5.437 4.527 0.516 0.000 0.346 417 F C 1.012 176.806 175.800 -0.010 0.000 1.120 417 F CA -0.559 57.410 58.000 -0.052 0.000 1.033 417 F CB 2.228 41.174 39.000 -0.089 0.000 1.126 417 F HN 0.763 nan 8.300 nan 0.000 0.462 418 T N 1.952 116.599 114.554 0.155 0.000 2.883 418 T HA 0.340 4.997 4.350 0.511 0.000 0.284 418 T C 0.765 175.562 174.700 0.163 0.000 1.041 418 T CA -0.516 61.658 62.100 0.123 0.000 1.007 418 T CB 1.153 70.062 68.868 0.068 0.000 1.220 418 T HN 0.502 nan 8.240 nan 0.000 0.552 419 I N 1.083 121.739 120.570 0.143 0.000 2.614 419 I HA 0.106 4.583 4.170 0.511 0.000 0.258 419 I C 1.775 177.997 176.117 0.176 0.000 1.189 419 I CA 1.372 62.792 61.300 0.199 0.000 1.462 419 I CB -0.163 37.947 38.000 0.183 0.000 1.092 419 I HN 0.453 nan 8.210 nan 0.000 0.442 420 K N 0.068 120.531 120.400 0.104 0.000 2.366 420 K HA 0.120 4.747 4.320 0.511 0.000 0.198 420 K C 2.031 178.722 176.600 0.152 0.000 1.044 420 K CA 0.850 57.181 56.287 0.073 0.000 0.973 420 K CB -0.297 32.232 32.500 0.049 0.000 0.767 420 K HN 0.329 nan 8.250 nan 0.000 0.475 421 S N 1.586 117.385 115.700 0.164 0.000 2.395 421 S HA -0.082 4.694 4.470 0.511 0.000 0.225 421 S C 1.271 176.066 174.600 0.325 0.000 1.027 421 S CA 0.985 59.294 58.200 0.181 0.000 0.965 421 S CB -0.085 63.172 63.200 0.094 0.000 0.812 421 S HN 0.247 nan 8.310 nan 0.000 0.482 422 D N 1.466 122.082 120.400 0.359 0.000 2.144 422 D HA -0.033 4.914 4.640 0.511 0.000 0.200 422 D C 1.981 178.624 176.300 0.572 0.000 0.978 422 D CA 0.566 54.853 54.000 0.479 0.000 0.833 422 D CB -0.437 40.681 40.800 0.531 0.000 0.961 422 D HN 0.167 nan 8.370 nan 0.000 0.470 423 V N 0.717 120.810 119.914 0.299 0.000 2.343 423 V HA -0.200 4.226 4.120 0.511 0.000 0.247 423 V C 2.135 178.410 176.094 0.301 0.000 1.051 423 V CA 1.250 63.560 62.300 0.018 0.000 1.036 423 V CB -0.436 31.216 31.823 -0.285 0.000 0.654 423 V HN 0.411 nan 8.190 nan 0.000 0.451 424 W N 0.918 122.342 121.300 0.207 0.000 2.358 424 W HA -0.168 4.797 4.660 0.509 0.000 0.303 424 W C 2.453 179.225 176.519 0.421 0.000 1.208 424 W CA 1.950 59.495 57.345 0.333 0.000 1.274 424 W CB -0.462 29.155 29.460 0.261 0.000 1.138 424 W HN 0.314 nan 8.180 nan 0.000 0.515 425 S N 0.579 116.711 115.700 0.720 0.000 2.383 425 S HA -0.194 4.583 4.470 0.511 0.000 0.227 425 S C 1.540 176.443 174.600 0.504 0.000 1.026 425 S CA 1.410 59.983 58.200 0.620 0.000 0.981 425 S CB -0.920 62.603 63.200 0.538 0.000 0.818 425 S HN 0.319 nan 8.310 nan 0.000 0.472 426 F N 2.683 122.841 119.950 0.348 0.000 2.134 426 F HA -0.016 4.816 4.527 0.509 0.000 0.299 426 F C 2.255 178.143 175.800 0.147 0.000 1.097 426 F CA 1.277 59.438 58.000 0.268 0.000 1.264 426 F CB -0.997 38.240 39.000 0.396 0.000 1.001 426 F HN 0.213 nan 8.300 nan 0.000 0.479 427 G N 1.349 110.192 108.800 0.072 0.000 2.469 427 G HA2 -0.265 4.001 3.960 0.511 0.000 0.219 427 G HA3 -0.265 4.001 3.960 0.511 0.000 0.219 427 G C 1.667 176.604 174.900 0.063 0.000 1.150 427 G CA 1.243 46.183 45.100 -0.266 0.000 0.763 427 G HN 0.395 nan 8.290 nan 0.000 0.561 428 I N 0.595 121.377 120.570 0.353 0.000 2.252 428 I HA -0.061 4.415 4.170 0.511 0.000 0.245 428 I C 2.691 178.843 176.117 0.058 0.000 1.102 428 I CA 0.672 62.089 61.300 0.194 0.000 1.385 428 I CB -1.127 36.901 38.000 0.046 0.000 1.064 428 I HN 0.193 nan 8.210 nan 0.000 0.414 429 L N 0.797 122.069 121.223 0.081 0.000 2.043 429 L HA -0.227 4.420 4.340 0.511 0.000 0.212 429 L C 2.576 179.370 176.870 -0.128 0.000 1.075 429 L CA 1.429 56.287 54.840 0.030 0.000 0.752 429 L CB -0.193 41.870 42.059 0.007 0.000 0.891 429 L HN 0.147 nan 8.230 nan 0.000 0.432 430 L N -0.513 120.526 121.223 -0.306 0.000 2.187 430 L HA -0.230 4.416 4.340 0.511 0.000 0.213 430 L C 2.656 179.447 176.870 -0.131 0.000 1.100 430 L CA 1.769 56.434 54.840 -0.290 0.000 0.765 430 L CB -1.026 40.804 42.059 -0.381 0.000 0.904 430 L HN 0.557 nan 8.230 nan 0.000 0.437 431 T N -3.498 111.015 114.554 -0.068 0.000 2.809 431 T HA -0.144 4.512 4.350 0.511 0.000 0.260 431 T C 1.598 176.280 174.700 -0.029 0.000 1.039 431 T CA 0.936 63.019 62.100 -0.029 0.000 1.141 431 T CB -0.266 68.587 68.868 -0.024 0.000 0.869 431 T HN 0.345 nan 8.240 nan 0.000 0.437 432 E N 1.064 121.262 120.200 -0.004 0.000 2.097 432 E HA -0.084 4.572 4.350 0.511 0.000 0.196 432 E C 2.172 178.768 176.600 -0.006 0.000 1.000 432 E CA 1.459 57.883 56.400 0.040 0.000 0.804 432 E CB -0.472 29.305 29.700 0.128 0.000 0.740 432 E HN 0.551 nan 8.360 nan 0.000 0.454 433 I N 0.361 120.903 120.570 -0.046 0.000 2.142 433 I HA -0.249 4.227 4.170 0.511 0.000 0.240 433 I C 2.458 178.466 176.117 -0.182 0.000 1.078 433 I CA 0.848 62.087 61.300 -0.101 0.000 1.343 433 I CB -0.156 37.786 38.000 -0.095 0.000 1.046 433 I HN 0.017 nan 8.210 nan 0.000 0.405 434 V N 0.599 120.441 119.914 -0.121 0.000 2.809 434 V HA -0.177 4.249 4.120 0.511 0.000 0.256 434 V C 2.177 178.219 176.094 -0.085 0.000 1.080 434 V CA 2.232 64.465 62.300 -0.111 0.000 1.102 434 V CB -0.491 31.301 31.823 -0.052 0.000 0.705 434 V HN 0.668 nan 8.190 nan 0.000 0.475 435 T N -4.253 110.272 114.554 -0.048 0.000 3.105 435 T HA 0.112 4.769 4.350 0.511 0.000 0.253 435 T C 0.621 175.395 174.700 0.123 0.000 1.047 435 T CA 0.044 62.166 62.100 0.036 0.000 0.944 435 T CB -0.277 68.607 68.868 0.027 0.000 1.016 435 T HN 0.578 nan 8.240 nan 0.000 0.544 436 H N 1.011 120.094 119.070 0.022 0.000 2.756 436 H HA -0.166 4.696 4.556 0.510 0.000 0.315 436 H C 1.381 176.731 175.328 0.037 0.000 1.210 436 H CA 0.962 57.025 56.048 0.026 0.000 1.150 436 H CB -1.769 27.995 29.762 0.004 0.000 1.463 436 H HN 0.934 nan 8.280 nan 0.000 0.427 437 G N 0.047 108.916 108.800 0.115 0.000 2.131 437 G HA2 -0.301 3.966 3.960 0.511 0.000 0.223 437 G HA3 -0.301 3.966 3.960 0.511 0.000 0.223 437 G C 0.303 175.277 174.900 0.123 0.000 0.990 437 G CA 0.351 45.524 45.100 0.122 0.000 0.671 437 G HN 0.687 nan 8.290 nan 0.000 0.521 438 R N 0.039 120.599 120.500 0.101 0.000 2.582 438 R HA 0.553 5.200 4.340 0.511 0.000 0.271 438 R C 0.704 177.062 176.300 0.096 0.000 1.078 438 R CA -0.667 55.484 56.100 0.085 0.000 1.127 438 R CB 0.214 30.546 30.300 0.054 0.000 1.038 438 R HN 0.234 nan 8.270 nan 0.000 0.500 439 I N 5.640 126.269 120.570 0.098 0.000 2.533 439 I HA 0.080 4.556 4.170 0.511 0.000 0.284 439 I C -1.738 174.365 176.117 -0.023 0.000 1.109 439 I CA -1.748 59.611 61.300 0.098 0.000 1.412 439 I CB 0.931 39.008 38.000 0.129 0.000 1.396 439 I HN 0.519 nan 8.210 nan 0.000 0.543 440 P HA -0.022 nan 4.420 nan 0.000 0.271 440 P C -0.986 176.243 177.300 -0.118 0.000 1.233 440 P CA -0.020 62.901 63.100 -0.298 0.000 0.789 440 P CB 0.124 31.487 31.700 -0.561 0.000 0.951 441 Y N -2.541 117.665 120.300 -0.157 0.000 2.988 441 Y HA -0.163 4.693 4.550 0.510 0.000 0.193 441 Y C -1.806 174.052 175.900 -0.069 0.000 1.388 441 Y CA -0.476 57.555 58.100 -0.115 0.000 0.904 441 Y CB -2.632 35.749 38.460 -0.133 0.000 1.297 441 Y HN 0.368 nan 8.280 nan 0.000 0.432 442 P HA 0.211 nan 4.420 nan 0.000 0.261 442 P C 1.093 178.417 177.300 0.041 0.000 1.183 442 P CA 1.959 65.077 63.100 0.029 0.000 0.761 442 P CB 0.770 32.472 31.700 0.003 0.000 0.785 443 G N 2.129 110.953 108.800 0.040 0.000 2.175 443 G HA2 -0.233 4.034 3.960 0.511 0.000 0.244 443 G HA3 -0.233 4.034 3.960 0.511 0.000 0.244 443 G C -0.044 174.876 174.900 0.034 0.000 0.982 443 G CA -0.293 44.826 45.100 0.032 0.000 0.641 443 G HN 0.465 nan 8.290 nan 0.000 0.527 444 M N 1.768 121.395 119.600 0.044 0.000 2.456 444 M HA 0.513 5.299 4.480 0.511 0.000 0.324 444 M C 0.719 177.025 176.300 0.011 0.000 1.124 444 M CA -0.406 54.910 55.300 0.026 0.000 0.959 444 M CB 2.009 34.627 32.600 0.029 0.000 1.692 444 M HN 0.307 nan 8.290 nan 0.000 0.444 445 T N -1.830 112.721 114.554 -0.005 0.000 2.849 445 T HA 0.277 4.934 4.350 0.511 0.000 0.284 445 T C 0.928 175.602 174.700 -0.043 0.000 1.004 445 T CA -0.826 61.269 62.100 -0.009 0.000 1.021 445 T CB 0.686 69.551 68.868 -0.005 0.000 1.013 445 T HN 0.576 nan 8.240 nan 0.000 0.527 446 N N 1.884 120.565 118.700 -0.032 0.000 2.060 446 N HA -0.072 4.975 4.740 0.511 0.000 0.195 446 N C -0.989 174.472 175.510 -0.082 0.000 1.028 446 N CA 1.367 54.383 53.050 -0.057 0.000 0.861 446 N CB -1.769 36.709 38.487 -0.015 0.000 1.029 446 N HN 0.561 nan 8.380 nan 0.000 0.428 447 P HA -0.054 nan 4.420 nan 0.000 0.218 447 P C 1.068 178.327 177.300 -0.067 0.000 1.149 447 P CA 1.145 64.211 63.100 -0.057 0.000 0.817 447 P CB 0.019 31.697 31.700 -0.036 0.000 0.785 448 E N -0.710 119.451 120.200 -0.065 0.000 2.152 448 E HA -0.082 4.574 4.350 0.511 0.000 0.192 448 E C 1.883 178.421 176.600 -0.103 0.000 0.983 448 E CA 0.816 57.180 56.400 -0.060 0.000 0.818 448 E CB -0.394 29.286 29.700 -0.033 0.000 0.758 448 E HN 0.061 nan 8.360 nan 0.000 0.467 449 V N 1.448 121.249 119.914 -0.188 0.000 2.307 449 V HA -0.250 4.177 4.120 0.511 0.000 0.245 449 V C 2.237 178.178 176.094 -0.256 0.000 1.045 449 V CA 1.437 63.524 62.300 -0.356 0.000 1.024 449 V CB -0.407 31.052 31.823 -0.607 0.000 0.651 449 V HN 0.244 nan 8.190 nan 0.000 0.449 450 I N 0.685 121.141 120.570 -0.190 0.000 2.118 450 I HA -0.363 4.114 4.170 0.511 0.000 0.241 450 I C 2.851 178.902 176.117 -0.110 0.000 1.070 450 I CA 2.383 63.596 61.300 -0.144 0.000 1.327 450 I CB -0.630 37.300 38.000 -0.118 0.000 1.034 450 I HN 0.492 nan 8.210 nan 0.000 0.405 451 Q N 1.304 121.048 119.800 -0.093 0.000 2.084 451 Q HA -0.233 4.413 4.340 0.511 0.000 0.202 451 Q C 1.775 177.725 176.000 -0.083 0.000 0.978 451 Q CA 1.858 57.615 55.803 -0.077 0.000 0.844 451 Q CB -0.546 28.156 28.738 -0.059 0.000 0.898 451 Q HN 0.578 nan 8.270 nan 0.000 0.426 452 N N 0.687 119.354 118.700 -0.056 0.000 2.120 452 N HA -0.088 4.959 4.740 0.511 0.000 0.188 452 N C 2.107 177.611 175.510 -0.010 0.000 1.024 452 N CA 1.334 54.383 53.050 -0.003 0.000 0.852 452 N CB -0.100 38.465 38.487 0.129 0.000 1.003 452 N HN 0.291 nan 8.380 nan 0.000 0.424 453 L N 1.445 122.661 121.223 -0.012 0.000 2.079 453 L HA -0.153 4.493 4.340 0.511 0.000 0.210 453 L C 1.981 178.853 176.870 0.004 0.000 1.081 453 L CA 1.250 56.110 54.840 0.033 0.000 0.752 453 L CB -0.303 41.770 42.059 0.022 0.000 0.896 453 L HN 0.194 nan 8.230 nan 0.000 0.433 454 E N -0.326 119.843 120.200 -0.052 0.000 2.274 454 E HA -0.136 4.520 4.350 0.511 0.000 0.194 454 E C 2.060 178.608 176.600 -0.087 0.000 0.996 454 E CA 0.383 56.747 56.400 -0.060 0.000 0.840 454 E CB 0.147 29.805 29.700 -0.070 0.000 0.772 454 E HN 0.420 nan 8.360 nan 0.000 0.491 455 R N -0.664 119.738 120.500 -0.163 0.000 2.307 455 R HA 0.040 4.686 4.340 0.511 0.000 0.199 455 R C 1.234 177.411 176.300 -0.206 0.000 1.000 455 R CA 0.618 56.558 56.100 -0.267 0.000 1.023 455 R CB 0.372 30.331 30.300 -0.568 0.000 0.908 455 R HN 0.226 nan 8.270 nan 0.000 0.473 456 G N -0.407 108.351 108.800 -0.070 0.000 2.176 456 G HA2 -0.256 4.011 3.960 0.511 0.000 0.232 456 G HA3 -0.256 4.011 3.960 0.511 0.000 0.232 456 G C -0.157 174.865 174.900 0.204 0.000 0.986 456 G CA -0.415 44.721 45.100 0.059 0.000 0.643 456 G HN 0.128 nan 8.290 nan 0.000 0.522 457 Y N 1.033 121.371 120.300 0.064 0.000 2.357 457 Y HA 0.688 5.544 4.550 0.510 0.000 0.340 457 Y C 1.369 177.320 175.900 0.085 0.000 1.260 457 Y CA -0.748 57.396 58.100 0.074 0.000 1.425 457 Y CB 0.464 38.959 38.460 0.058 0.000 1.326 457 Y HN 0.144 nan 8.280 nan 0.000 0.580 458 R N 0.660 121.312 120.500 0.255 0.000 2.950 458 R HA 0.357 5.003 4.340 0.511 0.000 0.253 458 R C -0.443 175.917 176.300 0.102 0.000 1.168 458 R CA -1.530 54.644 56.100 0.124 0.000 1.014 458 R CB 1.170 31.561 30.300 0.152 0.000 1.228 458 R HN 0.738 nan 8.270 nan 0.000 0.487 459 M N 1.636 121.154 119.600 -0.138 0.000 2.261 459 M HA -0.027 4.760 4.480 0.511 0.000 0.350 459 M C -0.259 176.098 176.300 0.095 0.000 1.343 459 M CA 0.256 55.448 55.300 -0.179 0.000 1.003 459 M CB 0.460 32.633 32.600 -0.712 0.000 1.848 459 M HN 0.177 nan 8.290 nan 0.000 0.456 460 V N 6.720 126.653 119.914 0.033 0.000 2.788 460 V HA -0.043 4.383 4.120 0.511 0.000 0.307 460 V C 0.623 176.693 176.094 -0.040 0.000 1.069 460 V CA 0.198 62.494 62.300 -0.007 0.000 1.173 460 V CB 0.215 32.006 31.823 -0.053 0.000 0.925 460 V HN 0.818 nan 8.190 nan 0.000 0.492 461 R N 4.685 125.021 120.500 -0.273 0.000 2.485 461 R HA 0.062 4.709 4.340 0.511 0.000 0.304 461 R C -2.237 173.944 176.300 -0.198 0.000 0.934 461 R CA -0.822 54.981 56.100 -0.494 0.000 1.102 461 R CB -0.318 29.553 30.300 -0.715 0.000 0.906 461 R HN 0.530 nan 8.270 nan 0.000 0.407 462 P HA -0.016 nan 4.420 nan 0.000 0.272 462 P C -0.706 176.551 177.300 -0.071 0.000 1.223 462 P CA -0.188 62.877 63.100 -0.058 0.000 0.784 462 P CB 0.528 32.218 31.700 -0.017 0.000 0.923 463 D N 2.049 122.419 120.400 -0.049 0.000 2.472 463 D HA -0.050 4.897 4.640 0.511 0.000 0.237 463 D C 0.572 176.855 176.300 -0.028 0.000 1.141 463 D CA 0.683 54.659 54.000 -0.040 0.000 0.875 463 D CB -0.167 40.620 40.800 -0.022 0.000 1.192 463 D HN 0.395 nan 8.370 nan 0.000 0.450 464 N N 0.086 118.767 118.700 -0.031 0.000 2.727 464 N HA -0.219 4.828 4.740 0.511 0.000 0.249 464 N C -0.568 174.928 175.510 -0.024 0.000 1.048 464 N CA 0.374 53.412 53.050 -0.019 0.000 0.714 464 N CB -1.712 36.779 38.487 0.007 0.000 0.959 464 N HN 0.326 nan 8.380 nan 0.000 0.544 465 C N 1.552 120.827 119.300 -0.042 0.000 2.293 465 C HA 0.397 5.163 4.460 0.511 0.000 0.323 465 C C -1.977 172.985 174.990 -0.047 0.000 1.240 465 C CA -1.666 57.331 59.018 -0.035 0.000 1.497 465 C CB 0.372 28.098 27.740 -0.023 0.000 2.171 465 C HN 0.238 nan 8.230 nan 0.000 0.465 466 P HA 0.063 nan 4.420 nan 0.000 0.264 466 P C 0.535 177.797 177.300 -0.063 0.000 1.183 466 P CA 0.668 63.719 63.100 -0.082 0.000 0.763 466 P CB 0.661 32.282 31.700 -0.131 0.000 0.807 467 E N 2.698 122.860 120.200 -0.065 0.000 2.160 467 E HA -0.226 4.430 4.350 0.511 0.000 0.195 467 E C 1.471 178.069 176.600 -0.003 0.000 0.991 467 E CA 1.682 58.074 56.400 -0.013 0.000 0.810 467 E CB -0.268 29.416 29.700 -0.027 0.000 0.742 467 E HN 0.506 nan 8.360 nan 0.000 0.466 468 E N -0.468 119.655 120.200 -0.129 0.000 2.023 468 E HA -0.211 4.445 4.350 0.511 0.000 0.196 468 E C 1.995 178.557 176.600 -0.063 0.000 1.003 468 E CA 1.318 57.592 56.400 -0.210 0.000 0.809 468 E CB -0.286 29.000 29.700 -0.690 0.000 0.755 468 E HN 0.212 nan 8.360 nan 0.000 0.449 469 L N 0.323 121.489 121.223 -0.094 0.000 2.042 469 L HA -0.224 4.423 4.340 0.511 0.000 0.210 469 L C 2.229 179.121 176.870 0.037 0.000 1.076 469 L CA 1.759 56.656 54.840 0.095 0.000 0.749 469 L CB -0.707 41.381 42.059 0.048 0.000 0.893 469 L HN 0.210 nan 8.230 nan 0.000 0.432 470 Y N -0.356 119.893 120.300 -0.086 0.000 2.256 470 Y HA -0.261 4.595 4.550 0.511 0.000 0.288 470 Y C 2.430 178.249 175.900 -0.136 0.000 1.155 470 Y CA 1.845 59.876 58.100 -0.116 0.000 1.203 470 Y CB -0.063 38.354 38.460 -0.071 0.000 0.980 470 Y HN 0.337 nan 8.280 nan 0.000 0.530 471 Q N -0.618 119.139 119.800 -0.071 0.000 2.311 471 Q HA -0.076 4.571 4.340 0.511 0.000 0.203 471 Q C 2.249 178.158 176.000 -0.152 0.000 0.954 471 Q CA 0.832 56.562 55.803 -0.121 0.000 0.885 471 Q CB -0.310 28.439 28.738 0.017 0.000 0.963 471 Q HN 0.518 nan 8.270 nan 0.000 0.471 472 L N -0.021 121.153 121.223 -0.081 0.000 2.156 472 L HA -0.037 4.610 4.340 0.511 0.000 0.208 472 L C 2.080 178.752 176.870 -0.329 0.000 1.095 472 L CA 1.139 55.928 54.840 -0.085 0.000 0.770 472 L CB -0.184 41.915 42.059 0.067 0.000 0.914 472 L HN 0.128 nan 8.230 nan 0.000 0.439 473 M N -1.346 117.918 119.600 -0.560 0.000 2.132 473 M HA -0.181 4.606 4.480 0.511 0.000 0.263 473 M C 2.308 177.719 176.300 -1.482 0.000 1.065 473 M CA 1.574 56.184 55.300 -1.150 0.000 1.122 473 M CB -0.360 31.448 32.600 -1.321 0.000 1.365 473 M HN 0.123 nan 8.290 nan 0.000 0.411 474 R N 0.419 120.337 120.500 -0.971 0.000 2.096 474 R HA -0.086 4.561 4.340 0.511 0.000 0.235 474 R C 2.150 178.233 176.300 -0.361 0.000 1.127 474 R CA 1.185 56.947 56.100 -0.564 0.000 0.968 474 R CB -0.630 29.446 30.300 -0.373 0.000 0.861 474 R HN 0.420 nan 8.270 nan 0.000 0.440 475 L N -0.013 121.019 121.223 -0.319 0.000 2.012 475 L HA -0.248 4.399 4.340 0.511 0.000 0.210 475 L C 2.627 179.362 176.870 -0.225 0.000 1.073 475 L CA 1.181 55.901 54.840 -0.200 0.000 0.748 475 L CB -0.666 41.315 42.059 -0.130 0.000 0.891 475 L HN 0.311 nan 8.230 nan 0.000 0.431 476 C N -1.006 118.070 119.300 -0.374 0.000 2.410 476 C HA -0.176 4.591 4.460 0.511 0.000 0.281 476 C C 1.844 176.678 174.990 -0.260 0.000 1.318 476 C CA 0.249 59.062 59.018 -0.343 0.000 1.776 476 C CB -1.022 26.430 27.740 -0.481 0.000 1.942 476 C HN 0.648 nan 8.230 nan 0.000 0.508 477 W N 1.277 122.322 121.300 -0.426 0.000 3.194 477 W HA 0.318 5.283 4.660 0.509 0.000 0.408 477 W C 0.689 177.082 176.519 -0.211 0.000 1.072 477 W CA -1.080 55.770 57.345 -0.825 0.000 1.953 477 W CB -0.876 27.914 29.460 -1.118 0.000 1.091 477 W HN 0.319 nan 8.180 nan 0.000 0.699 478 K N 0.850 121.344 120.400 0.156 0.000 2.380 478 K HA -0.056 4.571 4.320 0.511 0.000 0.267 478 K C 1.234 178.018 176.600 0.307 0.000 0.990 478 K CA 0.183 56.579 56.287 0.181 0.000 0.946 478 K CB 1.309 33.858 32.500 0.081 0.000 0.937 478 K HN -0.116 nan 8.250 nan 0.000 0.491 479 E N 2.511 122.845 120.200 0.223 0.000 2.023 479 E HA -0.160 4.496 4.350 0.511 0.000 0.196 479 E C -0.116 176.569 176.600 0.141 0.000 1.003 479 E CA 1.559 58.075 56.400 0.194 0.000 0.809 479 E CB 0.219 29.992 29.700 0.123 0.000 0.755 479 E HN 0.308 nan 8.360 nan 0.000 0.449 480 R N 0.658 121.218 120.500 0.100 0.000 2.316 480 R HA 0.100 4.746 4.340 0.511 0.000 0.314 480 R C -1.846 174.499 176.300 0.076 0.000 1.069 480 R CA -1.306 54.834 56.100 0.068 0.000 0.959 480 R CB 0.503 30.827 30.300 0.039 0.000 0.987 480 R HN 0.171 nan 8.270 nan 0.000 0.446 481 P HA -0.277 nan 4.420 nan 0.000 0.218 481 P C 0.818 178.139 177.300 0.035 0.000 1.154 481 P CA 1.454 64.591 63.100 0.062 0.000 0.872 481 P CB 0.206 31.927 31.700 0.034 0.000 0.790 482 E N -1.071 119.139 120.200 0.016 0.000 2.418 482 E HA -0.134 4.522 4.350 0.511 0.000 0.197 482 E C 0.897 177.484 176.600 -0.022 0.000 1.026 482 E CA 0.961 57.358 56.400 -0.005 0.000 0.862 482 E CB -0.930 28.766 29.700 -0.008 0.000 0.799 482 E HN 0.309 nan 8.360 nan 0.000 0.518 483 D N 1.104 121.498 120.400 -0.010 0.000 2.333 483 D HA 0.038 4.985 4.640 0.511 0.000 0.208 483 D C 0.366 176.633 176.300 -0.055 0.000 0.984 483 D CA 0.199 54.182 54.000 -0.029 0.000 0.873 483 D CB 0.172 40.968 40.800 -0.005 0.000 0.935 483 D HN 0.163 nan 8.370 nan 0.000 0.521 484 R N 1.705 122.185 120.500 -0.034 0.000 2.539 484 R HA 0.268 4.915 4.340 0.511 0.000 0.275 484 R C -2.137 174.083 176.300 -0.134 0.000 1.077 484 R CA -1.237 54.825 56.100 -0.064 0.000 1.097 484 R CB 0.115 30.417 30.300 0.002 0.000 1.018 484 R HN 0.027 nan 8.270 nan 0.000 0.483 485 P HA -0.002 nan 4.420 nan 0.000 0.274 485 P C -0.262 176.904 177.300 -0.222 0.000 1.246 485 P CA -0.378 62.578 63.100 -0.239 0.000 0.795 485 P CB 0.621 32.186 31.700 -0.225 0.000 1.006 486 T N -2.093 112.369 114.554 -0.154 0.000 2.828 486 T HA 0.194 4.851 4.350 0.511 0.000 0.290 486 T C 0.999 175.606 174.700 -0.155 0.000 1.019 486 T CA -0.123 61.897 62.100 -0.134 0.000 1.031 486 T CB -0.144 68.715 68.868 -0.016 0.000 1.001 486 T HN 0.102 nan 8.240 nan 0.000 0.531 487 F N 0.229 120.146 119.950 -0.055 0.000 2.293 487 F HA 0.082 4.917 4.527 0.514 0.000 0.300 487 F C 2.328 178.068 175.800 -0.101 0.000 1.086 487 F CA 1.008 58.922 58.000 -0.143 0.000 1.375 487 F CB -0.632 38.263 39.000 -0.176 0.000 1.045 487 F HN 0.670 nan 8.300 nan 0.000 0.516 488 D N -0.758 119.718 120.400 0.126 0.000 2.097 488 D HA -0.278 4.669 4.640 0.511 0.000 0.195 488 D C 2.175 178.507 176.300 0.054 0.000 0.989 488 D CA 1.327 55.373 54.000 0.077 0.000 0.827 488 D CB -0.434 40.411 40.800 0.076 0.000 0.966 488 D HN 0.352 nan 8.370 nan 0.000 0.456 489 Y N 0.784 121.053 120.300 -0.051 0.000 2.114 489 Y HA -0.157 4.699 4.550 0.510 0.000 0.284 489 Y C 2.223 178.063 175.900 -0.099 0.000 1.143 489 Y CA 1.612 59.667 58.100 -0.074 0.000 1.135 489 Y CB -0.443 37.965 38.460 -0.086 0.000 0.980 489 Y HN -0.014 nan 8.280 nan 0.000 0.499 490 L N 0.088 121.309 121.223 -0.004 0.000 2.042 490 L HA -0.268 4.378 4.340 0.511 0.000 0.210 490 L C 2.832 179.610 176.870 -0.152 0.000 1.076 490 L CA 1.601 56.382 54.840 -0.097 0.000 0.749 490 L CB -0.656 41.359 42.059 -0.073 0.000 0.893 490 L HN 0.183 nan 8.230 nan 0.000 0.432 491 R N 0.370 120.808 120.500 -0.102 0.000 2.073 491 R HA -0.166 4.480 4.340 0.511 0.000 0.234 491 R C 2.539 178.764 176.300 -0.126 0.000 1.134 491 R CA 2.067 58.115 56.100 -0.085 0.000 0.952 491 R CB -0.440 29.834 30.300 -0.042 0.000 0.850 491 R HN 0.525 nan 8.270 nan 0.000 0.433 492 S N -0.442 115.157 115.700 -0.169 0.000 2.383 492 S HA -0.073 4.704 4.470 0.511 0.000 0.227 492 S C 2.177 176.604 174.600 -0.288 0.000 1.026 492 S CA 1.339 59.426 58.200 -0.188 0.000 0.981 492 S CB -0.520 62.574 63.200 -0.177 0.000 0.818 492 S HN 0.115 nan 8.310 nan 0.000 0.472 493 V N 1.905 121.538 119.914 -0.469 0.000 2.379 493 V HA -0.034 4.393 4.120 0.511 0.000 0.245 493 V C 2.531 178.205 176.094 -0.700 0.000 1.044 493 V CA 1.631 63.541 62.300 -0.651 0.000 1.036 493 V CB -0.798 30.524 31.823 -0.836 0.000 0.664 493 V HN 0.436 nan 8.190 nan 0.000 0.453 494 L N -0.399 120.552 121.223 -0.453 0.000 2.141 494 L HA -0.134 4.512 4.340 0.511 0.000 0.209 494 L C 2.468 179.339 176.870 0.002 0.000 1.094 494 L CA 1.407 56.100 54.840 -0.244 0.000 0.763 494 L CB -0.550 41.479 42.059 -0.049 0.000 0.908 494 L HN 0.350 nan 8.230 nan 0.000 0.437 495 E N -0.097 120.105 120.200 0.004 0.000 2.106 495 E HA -0.207 4.450 4.350 0.511 0.000 0.192 495 E C 1.617 178.315 176.600 0.163 0.000 0.984 495 E CA 1.068 57.569 56.400 0.169 0.000 0.806 495 E CB 0.010 29.771 29.700 0.102 0.000 0.750 495 E HN 0.435 nan 8.360 nan 0.000 0.458 496 D N 0.129 120.542 120.400 0.021 0.000 2.097 496 D HA -0.136 4.810 4.640 0.511 0.000 0.195 496 D C 1.670 178.093 176.300 0.205 0.000 0.989 496 D CA 0.816 54.845 54.000 0.048 0.000 0.827 496 D CB -0.193 40.589 40.800 -0.030 0.000 0.966 496 D HN 0.088 nan 8.370 nan 0.000 0.456 497 F N 0.366 120.342 119.950 0.044 0.000 2.161 497 F HA -0.136 4.697 4.527 0.511 0.000 0.300 497 F C 2.249 178.102 175.800 0.088 0.000 1.089 497 F CA 0.338 58.369 58.000 0.051 0.000 1.282 497 F CB -1.293 37.741 39.000 0.057 0.000 1.010 497 F HN -0.012 nan 8.300 nan 0.000 0.485 498 F N 1.390 121.453 119.950 0.189 0.000 2.187 498 F HA -0.089 4.746 4.527 0.513 0.000 0.295 498 F C 2.383 178.224 175.800 0.068 0.000 1.091 498 F CA 1.833 59.895 58.000 0.105 0.000 1.308 498 F CB -1.079 37.967 39.000 0.076 0.000 1.030 498 F HN -0.067 nan 8.300 nan 0.000 0.487 499 T N -1.729 112.585 114.554 -0.400 0.000 3.160 499 T HA 0.285 4.941 4.350 0.511 0.000 0.257 499 T C 1.721 176.291 174.700 -0.218 0.000 1.147 499 T CA 0.522 62.337 62.100 -0.476 0.000 1.064 499 T CB -0.448 68.266 68.868 -0.258 0.000 0.949 499 T HN 0.309 nan 8.240 nan 0.000 0.526 500 A N 1.714 124.475 122.820 -0.099 0.000 2.063 500 A HA 0.311 4.937 4.320 0.511 0.000 0.211 500 A C 1.688 179.239 177.584 -0.054 0.000 1.177 500 A CA 0.594 52.605 52.037 -0.044 0.000 0.759 500 A CB -0.441 18.573 19.000 0.023 0.000 0.857 500 A HN 0.640 nan 8.150 nan 0.000 0.468 501 T N 0.000 114.522 114.554 -0.054 0.000 3.816 501 T HA 0.000 4.657 4.350 0.511 0.000 0.228 501 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 501 T CB 0.000 68.878 68.868 0.017 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658