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 1hk7_1_B DATA FIRST_RESID 273 DATA SEQUENCE TKPLWTRNPS DITQEEYNAF YKSISNDWED PLYVKHFSVE GQLEFRAILF DATA SEQUENCE IPKRAPFDLX XXXXXXXXIK LYVRRVFITD EAEDLIPEWL SFVKGVVDSE DATA SEQUENCE DLPLNLSREM LQQNKIMKVI RKNIVKKLIE AFNEIAEDSE QFEKFYSAFS DATA SEQUENCE KNIKLGVHED TQNRAALAKL LRYNSTKSVD ELTSLTDYVT RMPEHQKNIY DATA SEQUENCE YITGESLKAV EKSPFLDALK AKNFEVLFLT DPIDEYAFTQ LKEFEGKTLV DATA SEQUENCE DITKDF 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 273 T HA 0.000 nan 4.350 nan 0.000 0.228 273 T C 0.000 174.632 174.700 -0.113 0.000 1.109 273 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 273 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 274 K N 1.198 121.512 120.400 -0.144 0.000 6.402 274 K HA -0.065 4.255 4.320 -0.000 0.000 0.650 274 K C -2.611 173.799 176.600 -0.318 0.000 1.670 274 K CA 0.175 56.339 56.287 -0.205 0.000 1.619 274 K CB -0.900 31.507 32.500 -0.155 0.000 1.825 274 K HN 0.526 nan 8.250 nan 0.000 0.338 275 P HA -0.097 nan 4.420 nan 0.000 0.261 275 P C 0.933 177.753 177.300 -0.801 0.000 1.183 275 P CA -0.289 62.268 63.100 -0.906 0.000 0.761 275 P CB 0.511 31.140 31.700 -1.785 0.000 0.785 276 L N 4.765 125.665 121.223 -0.538 0.000 2.151 276 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 276 L C 1.576 178.279 176.870 -0.279 0.000 1.084 276 L CA 1.858 56.479 54.840 -0.365 0.000 0.764 276 L CB -1.071 40.752 42.059 -0.394 0.000 0.891 276 L HN 0.627 nan 8.230 nan 0.000 0.435 277 W N -2.914 118.209 121.300 -0.296 0.000 2.800 277 W HA 0.114 4.774 4.660 -0.000 0.000 0.249 277 W C 2.073 178.593 176.519 0.002 0.000 1.294 277 W CA 0.685 57.866 57.345 -0.272 0.000 1.402 277 W CB -1.404 27.860 29.460 -0.326 0.000 1.126 277 W HN 0.034 nan 8.180 nan 0.000 0.652 278 T N 0.649 115.034 114.554 -0.282 0.000 3.054 278 T HA 0.193 4.543 4.350 -0.000 0.000 0.259 278 T C 1.057 175.717 174.700 -0.066 0.000 1.092 278 T CA 0.070 62.094 62.100 -0.127 0.000 1.121 278 T CB -0.107 68.600 68.868 -0.268 0.000 0.912 278 T HN 0.015 nan 8.240 nan 0.000 0.489 279 R N 2.049 122.502 120.500 -0.077 0.000 2.707 279 R HA 0.254 4.594 4.340 -0.000 0.000 0.270 279 R C 0.189 176.473 176.300 -0.027 0.000 1.083 279 R CA -0.454 55.611 56.100 -0.058 0.000 1.182 279 R CB 0.232 30.482 30.300 -0.083 0.000 1.084 279 R HN 0.194 nan 8.270 nan 0.000 0.528 280 N N 2.012 120.664 118.700 -0.079 0.000 2.514 280 N HA 0.050 4.789 4.740 -0.000 0.000 0.277 280 N C -1.654 173.777 175.510 -0.133 0.000 1.126 280 N CA -1.493 51.475 53.050 -0.135 0.000 0.978 280 N CB 1.258 39.685 38.487 -0.100 0.000 1.106 280 N HN 0.347 nan 8.380 nan 0.000 0.461 281 P HA -0.145 nan 4.420 nan 0.000 0.218 281 P C 0.963 178.269 177.300 0.010 0.000 1.148 281 P CA 1.274 64.349 63.100 -0.042 0.000 0.822 281 P CB 0.149 31.766 31.700 -0.139 0.000 0.784 282 S N -1.399 114.278 115.700 -0.038 0.000 2.555 282 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 282 S C 0.904 175.483 174.600 -0.035 0.000 0.978 282 S CA 0.594 58.780 58.200 -0.023 0.000 0.934 282 S CB -0.741 62.441 63.200 -0.030 0.000 0.766 282 S HN 0.026 nan 8.310 nan 0.000 0.533 283 D N 0.981 121.347 120.400 -0.057 0.000 2.462 283 D HA 0.420 5.059 4.640 -0.000 0.000 0.221 283 D C -0.304 175.934 176.300 -0.104 0.000 1.173 283 D CA -0.068 53.891 54.000 -0.068 0.000 0.831 283 D CB 0.363 41.123 40.800 -0.067 0.000 1.001 283 D HN 0.463 nan 8.370 nan 0.000 0.499 284 I N 0.745 121.231 120.570 -0.141 0.000 2.545 284 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 284 I C 0.392 176.349 176.117 -0.266 0.000 1.040 284 I CA -0.885 60.244 61.300 -0.286 0.000 1.068 284 I CB 2.198 39.859 38.000 -0.565 0.000 1.251 284 I HN -0.203 nan 8.210 nan 0.000 0.424 285 T N 1.200 115.622 114.554 -0.220 0.000 2.913 285 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 285 T C 0.785 175.444 174.700 -0.068 0.000 1.008 285 T CA -0.647 61.395 62.100 -0.098 0.000 1.067 285 T CB 1.759 70.599 68.868 -0.046 0.000 0.996 285 T HN 0.499 nan 8.240 nan 0.000 0.513 286 Q N 1.054 120.903 119.800 0.081 0.000 2.181 286 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 286 Q C 1.946 178.052 176.000 0.177 0.000 0.980 286 Q CA 1.772 57.701 55.803 0.209 0.000 0.862 286 Q CB -0.286 28.552 28.738 0.166 0.000 0.905 286 Q HN 0.829 nan 8.270 nan 0.000 0.429 287 E N 0.628 120.887 120.200 0.098 0.000 2.204 287 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 287 E C 1.761 178.421 176.600 0.100 0.000 0.990 287 E CA 0.863 57.320 56.400 0.094 0.000 0.821 287 E CB -0.007 29.729 29.700 0.060 0.000 0.750 287 E HN 0.444 nan 8.360 nan 0.000 0.477 288 E N -0.573 119.655 120.200 0.047 0.000 2.076 288 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 288 E C 1.670 178.370 176.600 0.167 0.000 0.979 288 E CA 0.574 56.992 56.400 0.030 0.000 0.807 288 E CB -0.125 29.502 29.700 -0.122 0.000 0.761 288 E HN 0.412 nan 8.360 nan 0.000 0.454 289 Y N 1.260 121.672 120.300 0.186 0.000 2.224 289 Y HA -0.216 4.334 4.550 -0.000 0.000 0.289 289 Y C 2.282 178.397 175.900 0.359 0.000 1.146 289 Y CA 0.380 58.674 58.100 0.322 0.000 1.182 289 Y CB 0.044 38.674 38.460 0.283 0.000 0.983 289 Y HN 0.075 nan 8.280 nan 0.000 0.524 290 N N 0.365 119.303 118.700 0.397 0.000 2.039 290 N HA -0.187 4.552 4.740 -0.000 0.000 0.193 290 N C 2.052 177.692 175.510 0.217 0.000 1.044 290 N CA 1.393 54.608 53.050 0.275 0.000 0.847 290 N CB -0.978 37.628 38.487 0.199 0.000 1.030 290 N HN 0.334 nan 8.380 nan 0.000 0.422 291 A N 1.190 124.120 122.820 0.183 0.000 1.869 291 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 291 A C 2.202 179.852 177.584 0.111 0.000 1.203 291 A CA 1.680 53.791 52.037 0.123 0.000 0.638 291 A CB -1.338 17.731 19.000 0.116 0.000 0.831 291 A HN 0.318 nan 8.150 nan 0.000 0.450 292 F N -0.788 119.201 119.950 0.066 0.000 2.063 292 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 292 F C 2.204 177.955 175.800 -0.082 0.000 1.109 292 F CA 2.432 60.470 58.000 0.062 0.000 1.212 292 F CB -0.665 38.462 39.000 0.212 0.000 0.973 292 F HN 0.424 nan 8.300 nan 0.000 0.480 293 Y N 1.467 121.601 120.300 -0.277 0.000 2.181 293 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 293 Y C 2.294 177.959 175.900 -0.391 0.000 1.146 293 Y CA 1.965 59.630 58.100 -0.724 0.000 1.164 293 Y CB -0.573 37.265 38.460 -1.037 0.000 0.982 293 Y HN -0.082 nan 8.280 nan 0.000 0.515 294 K N 0.240 120.407 120.400 -0.390 0.000 2.044 294 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 294 K C 2.289 178.669 176.600 -0.366 0.000 1.049 294 K CA 1.611 57.683 56.287 -0.358 0.000 0.927 294 K CB -0.887 31.553 32.500 -0.101 0.000 0.713 294 K HN 0.339 nan 8.250 nan 0.000 0.443 295 S N 1.560 117.072 115.700 -0.313 0.000 2.351 295 S HA -0.168 4.301 4.470 -0.000 0.000 0.220 295 S C 2.018 176.420 174.600 -0.330 0.000 1.035 295 S CA 1.805 59.835 58.200 -0.284 0.000 1.031 295 S CB -0.389 62.648 63.200 -0.272 0.000 0.928 295 S HN 0.450 nan 8.310 nan 0.000 0.433 296 I N 0.948 121.243 120.570 -0.458 0.000 3.444 296 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 296 I C 1.497 177.437 176.117 -0.296 0.000 1.302 296 I CA 0.696 61.784 61.300 -0.354 0.000 1.368 296 I CB -0.295 37.482 38.000 -0.371 0.000 1.048 296 I HN 0.245 nan 8.210 nan 0.000 0.487 297 S N -0.833 114.617 115.700 -0.416 0.000 2.589 297 S HA 0.170 4.640 4.470 -0.000 0.000 0.235 297 S C 0.815 175.262 174.600 -0.256 0.000 1.051 297 S CA 0.015 57.995 58.200 -0.366 0.000 0.978 297 S CB -0.305 62.484 63.200 -0.685 0.000 0.929 297 S HN 0.438 nan 8.310 nan 0.000 0.523 298 N N 1.777 120.328 118.700 -0.249 0.000 2.753 298 N HA -0.154 4.585 4.740 -0.000 0.000 0.251 298 N C -0.725 174.752 175.510 -0.055 0.000 1.097 298 N CA 1.484 54.464 53.050 -0.118 0.000 0.786 298 N CB -1.788 36.663 38.487 -0.059 0.000 1.137 298 N HN 0.678 nan 8.380 nan 0.000 0.566 299 D N 0.317 120.617 120.400 -0.166 0.000 2.304 299 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 299 D C 1.503 177.809 176.300 0.011 0.000 1.089 299 D CA -0.449 53.509 54.000 -0.070 0.000 0.910 299 D CB 0.332 41.040 40.800 -0.154 0.000 1.199 299 D HN 0.321 nan 8.370 nan 0.000 0.426 300 W N 2.391 123.710 121.300 0.031 0.000 3.114 300 W HA 0.249 4.908 4.660 -0.000 0.000 0.279 300 W C -0.305 176.260 176.519 0.076 0.000 1.277 300 W CA -0.378 56.989 57.345 0.036 0.000 1.630 300 W CB -0.325 29.155 29.460 0.033 0.000 1.087 300 W HN 0.239 nan 8.180 nan 0.000 0.637 301 E N 2.002 121.883 120.200 -0.531 0.000 2.242 301 E HA 0.088 4.438 4.350 -0.000 0.000 0.275 301 E C -0.408 176.172 176.600 -0.033 0.000 1.002 301 E CA -0.764 55.372 56.400 -0.439 0.000 0.841 301 E CB 1.351 30.633 29.700 -0.697 0.000 1.109 301 E HN -0.198 nan 8.360 nan 0.000 0.394 302 D N 3.188 123.594 120.400 0.011 0.000 2.400 302 D HA 0.064 4.703 4.640 -0.000 0.000 0.238 302 D C -1.994 174.313 176.300 0.012 0.000 1.157 302 D CA -0.912 53.141 54.000 0.089 0.000 0.889 302 D CB 0.350 41.191 40.800 0.069 0.000 1.199 302 D HN 0.178 nan 8.370 nan 0.000 0.436 303 P HA 0.026 nan 4.420 nan 0.000 0.271 303 P C 0.959 178.215 177.300 -0.072 0.000 1.218 303 P CA -0.358 62.504 63.100 -0.397 0.000 0.780 303 P CB 1.274 32.577 31.700 -0.662 0.000 0.901 304 L N 2.189 123.421 121.223 0.016 0.000 2.005 304 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 304 L C 0.503 177.490 176.870 0.195 0.000 1.072 304 L CA 1.742 56.664 54.840 0.137 0.000 0.744 304 L CB -0.148 42.052 42.059 0.234 0.000 0.895 304 L HN 0.373 nan 8.230 nan 0.000 0.433 305 Y N -1.473 118.856 120.300 0.049 0.000 2.524 305 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 305 Y C -1.017 174.859 175.900 -0.040 0.000 1.005 305 Y CA -1.164 56.946 58.100 0.017 0.000 1.025 305 Y CB 1.778 40.251 38.460 0.022 0.000 1.275 305 Y HN -0.250 nan 8.280 nan 0.000 0.460 306 V N 5.463 124.866 119.914 -0.852 0.000 2.604 306 V HA 0.710 4.830 4.120 -0.000 0.000 0.305 306 V C -1.726 173.840 176.094 -0.881 0.000 1.043 306 V CA -0.621 61.185 62.300 -0.824 0.000 0.888 306 V CB 1.629 32.938 31.823 -0.856 0.000 0.995 306 V HN 0.756 nan 8.190 nan 0.000 0.429 307 K N 4.884 124.975 120.400 -0.515 0.000 2.575 307 K HA 0.429 4.748 4.320 -0.000 0.000 0.236 307 K C -1.002 175.567 176.600 -0.052 0.000 0.976 307 K CA -0.255 55.951 56.287 -0.135 0.000 0.985 307 K CB 0.403 32.966 32.500 0.105 0.000 1.198 307 K HN 0.962 nan 8.250 nan 0.000 0.464 308 H N 5.098 124.051 119.070 -0.195 0.000 2.556 308 H HA 0.467 5.023 4.556 -0.000 0.000 0.310 308 H C -0.933 174.418 175.328 0.037 0.000 1.057 308 H CA -0.848 55.113 56.048 -0.145 0.000 1.264 308 H CB 0.378 30.049 29.762 -0.151 0.000 1.404 308 H HN 0.512 nan 8.280 nan 0.000 0.462 309 F N 1.465 121.500 119.950 0.141 0.000 2.692 309 F HA 0.725 5.251 4.527 -0.000 0.000 0.320 309 F C -1.433 174.318 175.800 -0.082 0.000 1.123 309 F CA -0.985 56.993 58.000 -0.036 0.000 0.961 309 F CB 1.446 40.398 39.000 -0.080 0.000 1.383 309 F HN 0.262 nan 8.300 nan 0.000 0.483 310 S N 0.137 115.855 115.700 0.030 0.000 2.595 310 S HA 0.813 5.283 4.470 -0.000 0.000 0.281 310 S C -1.585 172.933 174.600 -0.137 0.000 1.117 310 S CA -0.799 57.303 58.200 -0.162 0.000 0.873 310 S CB 2.134 65.264 63.200 -0.117 0.000 1.108 310 S HN 0.641 nan 8.310 nan 0.000 0.477 311 V N 2.187 121.914 119.914 -0.312 0.000 2.532 311 V HA 0.472 4.592 4.120 -0.000 0.000 0.294 311 V C -0.809 175.208 176.094 -0.127 0.000 1.036 311 V CA -0.619 61.546 62.300 -0.226 0.000 0.876 311 V CB 1.547 33.164 31.823 -0.343 0.000 1.012 311 V HN 0.758 nan 8.190 nan 0.000 0.432 312 E N 1.840 122.005 120.200 -0.059 0.000 2.285 312 E HA 0.921 5.271 4.350 -0.000 0.000 0.254 312 E C 0.688 177.289 176.600 0.000 0.000 1.011 312 E CA 0.821 57.207 56.400 -0.024 0.000 0.873 312 E CB 1.618 31.304 29.700 -0.023 0.000 1.229 312 E HN 0.989 nan 8.360 nan 0.000 0.422 313 G N 0.188 108.994 108.800 0.010 0.000 2.601 313 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.224 313 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.224 313 G C 0.868 175.785 174.900 0.028 0.000 1.171 313 G CA 0.291 45.400 45.100 0.016 0.000 1.009 313 G HN 0.491 nan 8.290 nan 0.000 0.589 314 Q N -0.549 119.270 119.800 0.031 0.000 2.061 314 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 314 Q C 1.253 177.286 176.000 0.056 0.000 0.984 314 Q CA 1.749 57.574 55.803 0.037 0.000 0.846 314 Q CB -0.141 28.617 28.738 0.033 0.000 0.902 314 Q HN 0.731 nan 8.270 nan 0.000 0.421 315 L N 1.321 122.591 121.223 0.079 0.000 2.295 315 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 315 L C -1.308 175.650 176.870 0.145 0.000 1.035 315 L CA 0.028 54.947 54.840 0.132 0.000 0.806 315 L CB 1.795 43.962 42.059 0.180 0.000 1.214 315 L HN 0.013 nan 8.230 nan 0.000 0.426 316 E N 5.618 125.924 120.200 0.177 0.000 2.241 316 E HA 0.523 4.873 4.350 -0.000 0.000 0.263 316 E C -1.779 174.970 176.600 0.249 0.000 0.882 316 E CA -0.375 56.106 56.400 0.135 0.000 0.769 316 E CB 1.976 31.722 29.700 0.077 0.000 1.185 316 E HN 0.514 nan 8.360 nan 0.000 0.415 317 F N 0.057 120.021 119.950 0.023 0.000 2.744 317 F HA 0.580 5.107 4.527 -0.000 0.000 0.311 317 F C -1.574 174.203 175.800 -0.038 0.000 1.144 317 F CA -1.056 56.943 58.000 -0.002 0.000 0.938 317 F CB 1.161 40.151 39.000 -0.016 0.000 1.292 317 F HN 0.160 nan 8.300 nan 0.000 0.444 318 R N 1.515 122.016 120.500 0.001 0.000 2.854 318 R HA 0.974 5.313 4.340 -0.000 0.000 0.271 318 R C -1.388 174.782 176.300 -0.217 0.000 0.996 318 R CA -1.290 54.705 56.100 -0.175 0.000 0.961 318 R CB 2.192 32.537 30.300 0.075 0.000 1.182 318 R HN 1.110 nan 8.270 nan 0.000 0.479 319 A N 1.738 124.263 122.820 -0.492 0.000 2.605 319 A HA 0.608 4.927 4.320 -0.000 0.000 0.294 319 A C -1.481 175.798 177.584 -0.509 0.000 1.062 319 A CA -0.630 51.097 52.037 -0.516 0.000 0.682 319 A CB 1.355 20.029 19.000 -0.544 0.000 1.278 319 A HN 0.603 nan 8.150 nan 0.000 0.410 320 I N 1.984 122.340 120.570 -0.357 0.000 2.468 320 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 320 I C -1.142 174.807 176.117 -0.280 0.000 1.038 320 I CA -0.178 60.872 61.300 -0.416 0.000 1.083 320 I CB 1.486 39.216 38.000 -0.450 0.000 1.223 320 I HN 0.478 nan 8.210 nan 0.000 0.443 321 L N 5.965 126.999 121.223 -0.315 0.000 2.329 321 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 321 L C -1.048 175.608 176.870 -0.356 0.000 1.014 321 L CA -0.581 54.168 54.840 -0.152 0.000 0.814 321 L CB 1.586 43.649 42.059 0.007 0.000 1.257 321 L HN 0.349 nan 8.230 nan 0.000 0.424 322 F N 2.944 122.932 119.950 0.063 0.000 2.495 322 F HA 0.514 5.040 4.527 -0.000 0.000 0.327 322 F C 0.079 175.902 175.800 0.038 0.000 1.103 322 F CA -0.792 57.205 58.000 -0.005 0.000 0.949 322 F CB 1.929 40.892 39.000 -0.063 0.000 1.142 322 F HN 0.143 nan 8.300 nan 0.000 0.457 323 I N 4.395 125.109 120.570 0.240 0.000 2.312 323 I HA 0.322 4.491 4.170 -0.000 0.000 0.290 323 I C -2.460 173.808 176.117 0.252 0.000 1.008 323 I CA -2.557 58.925 61.300 0.302 0.000 1.226 323 I CB 1.088 39.331 38.000 0.405 0.000 1.371 323 I HN 0.213 nan 8.210 nan 0.000 0.468 324 P HA 0.168 nan 4.420 nan 0.000 0.272 324 P C 0.220 177.743 177.300 0.373 0.000 1.240 324 P CA -0.316 62.969 63.100 0.309 0.000 0.791 324 P CB 0.620 32.601 31.700 0.467 0.000 0.978 325 K N -0.248 120.272 120.400 0.199 0.000 2.374 325 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 325 K C 0.374 176.984 176.600 0.016 0.000 1.023 325 K CA 0.046 56.414 56.287 0.135 0.000 1.103 325 K CB 0.410 32.939 32.500 0.049 0.000 0.848 325 K HN 0.089 nan 8.250 nan 0.000 0.528 326 R N 0.900 121.430 120.500 0.049 0.000 2.673 326 R HA 0.483 4.823 4.340 -0.000 0.000 0.281 326 R C -1.481 174.802 176.300 -0.028 0.000 0.991 326 R CA -0.462 55.594 56.100 -0.073 0.000 0.896 326 R CB 1.907 32.186 30.300 -0.035 0.000 1.201 326 R HN 0.270 nan 8.270 nan 0.000 0.457 327 A N 3.979 126.658 122.820 -0.236 0.000 2.371 327 A HA 0.563 4.883 4.320 -0.000 0.000 0.257 327 A C -2.045 175.626 177.584 0.145 0.000 1.089 327 A CA -1.050 50.929 52.037 -0.097 0.000 0.794 327 A CB -0.241 18.583 19.000 -0.294 0.000 1.029 327 A HN 0.551 nan 8.150 nan 0.000 0.488 328 P HA 0.500 nan 4.420 nan 0.000 0.274 328 P C -0.776 176.712 177.300 0.314 0.000 1.237 328 P CA 0.043 63.319 63.100 0.293 0.000 0.793 328 P CB 0.388 32.231 31.700 0.238 0.000 0.977 329 F N -1.258 118.729 119.950 0.063 0.000 2.603 329 F HA 0.734 5.260 4.527 -0.000 0.000 0.317 329 F C -0.911 174.917 175.800 0.047 0.000 1.066 329 F CA -1.043 56.983 58.000 0.043 0.000 0.941 329 F CB 1.814 40.834 39.000 0.034 0.000 1.291 329 F HN 0.054 nan 8.300 nan 0.000 0.472 330 D N 1.738 122.030 120.400 -0.180 0.000 2.433 330 D HA 0.834 5.474 4.640 -0.000 0.000 0.236 330 D C -1.017 175.165 176.300 -0.196 0.000 1.026 330 D CA -0.106 53.732 54.000 -0.270 0.000 0.884 330 D CB 2.595 43.334 40.800 -0.101 0.000 1.384 330 D HN 0.743 nan 8.370 nan 0.000 0.477 342 K N 5.138 125.614 120.400 0.126 0.000 2.285 342 K HA 0.468 4.788 4.320 -0.000 0.000 0.286 342 K C -0.801 175.875 176.600 0.127 0.000 1.072 342 K CA -0.693 55.725 56.287 0.219 0.000 0.913 342 K CB 1.691 34.419 32.500 0.381 0.000 1.067 342 K HN 0.291 nan 8.250 nan 0.000 0.479 343 L N 4.843 126.034 121.223 -0.055 0.000 2.264 343 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 343 L C -1.382 175.368 176.870 -0.201 0.000 1.044 343 L CA -0.075 54.691 54.840 -0.123 0.000 0.807 343 L CB 0.128 42.068 42.059 -0.197 0.000 1.192 343 L HN 0.450 nan 8.230 nan 0.000 0.425 344 Y N 3.231 123.439 120.300 -0.154 0.000 2.587 344 Y HA 0.743 5.293 4.550 -0.000 0.000 0.337 344 Y C -0.447 175.425 175.900 -0.046 0.000 1.065 344 Y CA -0.904 57.160 58.100 -0.061 0.000 1.126 344 Y CB 2.318 40.785 38.460 0.012 0.000 1.279 344 Y HN 0.214 nan 8.280 nan 0.000 0.489 345 V N 2.528 122.547 119.914 0.176 0.000 2.488 345 V HA 0.343 4.463 4.120 -0.000 0.000 0.293 345 V C -0.584 175.602 176.094 0.154 0.000 1.027 345 V CA -1.322 61.044 62.300 0.110 0.000 0.862 345 V CB 1.399 33.238 31.823 0.027 0.000 1.008 345 V HN 0.774 nan 8.190 nan 0.000 0.428 346 R N 4.520 125.117 120.500 0.162 0.000 3.264 346 R HA -0.193 4.147 4.340 -0.000 0.000 0.251 346 R C 0.954 177.376 176.300 0.205 0.000 0.971 346 R CA 0.652 56.845 56.100 0.156 0.000 0.658 346 R CB -1.145 29.218 30.300 0.105 0.000 1.095 346 R HN 0.825 nan 8.270 nan 0.000 0.443 347 R N -3.313 117.370 120.500 0.305 0.000 3.977 347 R HA -0.212 4.128 4.340 -0.000 0.000 0.428 347 R C -0.305 176.294 176.300 0.498 0.000 1.079 347 R CA 1.572 57.908 56.100 0.393 0.000 1.269 347 R CB -1.350 29.087 30.300 0.229 0.000 1.856 347 R HN 0.190 nan 8.270 nan 0.000 0.551 348 V N 2.345 122.498 119.914 0.398 0.000 2.350 348 V HA 0.231 4.350 4.120 -0.000 0.000 0.276 348 V C 0.332 176.562 176.094 0.226 0.000 1.028 348 V CA -0.587 61.902 62.300 0.314 0.000 0.860 348 V CB 0.916 32.831 31.823 0.154 0.000 0.990 348 V HN 0.124 nan 8.190 nan 0.000 0.453 349 F N 5.459 125.374 119.950 -0.060 0.000 2.602 349 F HA 0.204 4.731 4.527 -0.000 0.000 0.367 349 F C 0.922 176.541 175.800 -0.303 0.000 1.126 349 F CA 0.431 58.044 58.000 -0.645 0.000 1.321 349 F CB 0.443 39.084 39.000 -0.598 0.000 1.094 349 F HN 0.441 nan 8.300 nan 0.000 0.594 350 I N 1.762 121.605 120.570 -1.211 0.000 4.033 350 I HA 0.106 4.276 4.170 -0.000 0.000 0.296 350 I C 0.364 175.898 176.117 -0.972 0.000 1.210 350 I CA 0.527 61.351 61.300 -0.793 0.000 1.341 350 I CB 0.811 38.550 38.000 -0.436 0.000 1.369 350 I HN 0.665 nan 8.210 nan 0.000 0.453 351 T N -0.368 113.406 114.554 -1.300 0.000 2.686 351 T HA 0.130 4.479 4.350 -0.000 0.000 0.308 351 T C -1.746 172.691 174.700 -0.437 0.000 1.667 351 T CA -0.486 61.178 62.100 -0.728 0.000 0.987 351 T CB 1.413 70.074 68.868 -0.346 0.000 1.652 351 T HN 0.321 nan 8.240 nan 0.000 0.496 352 D N 0.399 120.759 120.400 -0.068 0.000 2.620 352 D HA 0.220 4.860 4.640 -0.000 0.000 0.260 352 D C 0.077 176.377 176.300 -0.001 0.000 1.367 352 D CA -0.211 53.822 54.000 0.055 0.000 0.805 352 D CB 0.488 41.398 40.800 0.183 0.000 1.096 352 D HN 0.666 nan 8.370 nan 0.000 0.488 353 E N 0.662 120.832 120.200 -0.050 0.000 3.729 353 E HA 0.311 4.661 4.350 -0.000 0.000 0.195 353 E C -0.660 175.902 176.600 -0.063 0.000 1.005 353 E CA -0.374 55.999 56.400 -0.044 0.000 1.356 353 E CB 1.425 31.106 29.700 -0.032 0.000 1.138 353 E HN 0.257 nan 8.360 nan 0.000 0.450 354 A N 1.176 123.948 122.820 -0.081 0.000 2.376 354 A HA 0.184 4.503 4.320 -0.000 0.000 0.298 354 A C 0.812 178.353 177.584 -0.072 0.000 1.271 354 A CA -0.179 51.806 52.037 -0.088 0.000 0.926 354 A CB 0.246 19.180 19.000 -0.111 0.000 1.141 354 A HN 0.183 nan 8.150 nan 0.000 0.539 355 E N 1.689 121.854 120.200 -0.058 0.000 2.001 355 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 355 E C 0.637 177.203 176.600 -0.057 0.000 1.002 355 E CA 1.914 58.285 56.400 -0.048 0.000 0.819 355 E CB -0.083 29.598 29.700 -0.032 0.000 0.769 355 E HN 0.875 nan 8.360 nan 0.000 0.454 356 D N 0.516 120.882 120.400 -0.056 0.000 2.490 356 D HA -0.070 4.570 4.640 -0.000 0.000 0.255 356 D C 1.055 177.306 176.300 -0.081 0.000 1.248 356 D CA 0.070 54.035 54.000 -0.059 0.000 0.887 356 D CB -0.082 40.692 40.800 -0.044 0.000 0.978 356 D HN 0.098 nan 8.370 nan 0.000 0.491 357 L N -0.546 120.619 121.223 -0.098 0.000 2.307 357 L HA 0.384 4.724 4.340 -0.000 0.000 0.211 357 L C 0.300 177.090 176.870 -0.132 0.000 1.099 357 L CA 0.600 55.366 54.840 -0.123 0.000 0.816 357 L CB 0.329 42.312 42.059 -0.126 0.000 0.952 357 L HN 0.236 nan 8.230 nan 0.000 0.455 358 I N 0.104 120.594 120.570 -0.133 0.000 2.775 358 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 358 I C -2.507 173.494 176.117 -0.192 0.000 1.287 358 I CA -2.095 59.097 61.300 -0.180 0.000 1.029 358 I CB 2.089 39.968 38.000 -0.203 0.000 1.282 358 I HN -0.139 nan 8.210 nan 0.000 0.426 359 P HA 0.032 nan 4.420 nan 0.000 0.268 359 P C 0.035 177.191 177.300 -0.240 0.000 1.208 359 P CA 0.194 63.155 63.100 -0.231 0.000 0.777 359 P CB 0.820 32.337 31.700 -0.306 0.000 0.875 360 E N 2.338 122.510 120.200 -0.047 0.000 2.160 360 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 360 E C 1.557 178.231 176.600 0.122 0.000 0.991 360 E CA 1.594 58.020 56.400 0.044 0.000 0.810 360 E CB -0.614 29.156 29.700 0.118 0.000 0.742 360 E HN 0.634 nan 8.360 nan 0.000 0.466 361 W N -0.676 120.693 121.300 0.116 0.000 2.937 361 W HA 0.095 4.754 4.660 -0.000 0.000 0.245 361 W C 0.588 177.259 176.519 0.252 0.000 1.306 361 W CA 0.058 57.511 57.345 0.181 0.000 1.470 361 W CB -0.501 29.063 29.460 0.174 0.000 1.132 361 W HN 0.011 nan 8.180 nan 0.000 0.675 362 L N 2.212 123.203 121.223 -0.387 0.000 2.728 362 L HA 0.005 4.345 4.340 -0.000 0.000 0.238 362 L C 2.572 179.122 176.870 -0.533 0.000 1.143 362 L CA 0.498 54.987 54.840 -0.584 0.000 0.937 362 L CB -0.169 41.376 42.059 -0.857 0.000 1.225 362 L HN -0.087 nan 8.230 nan 0.000 0.507 363 S N 0.523 116.120 115.700 -0.171 0.000 2.462 363 S HA -0.244 4.226 4.470 -0.000 0.000 0.243 363 S C 1.758 176.347 174.600 -0.018 0.000 1.003 363 S CA 1.187 59.343 58.200 -0.074 0.000 0.970 363 S CB -0.775 62.450 63.200 0.042 0.000 0.762 363 S HN 0.580 nan 8.310 nan 0.000 0.510 364 F N 1.654 121.605 119.950 0.003 0.000 2.502 364 F HA 0.389 4.916 4.527 -0.000 0.000 0.298 364 F C 0.649 176.451 175.800 0.003 0.000 1.111 364 F CA -0.797 57.214 58.000 0.018 0.000 1.445 364 F CB -1.176 37.797 39.000 -0.044 0.000 1.081 364 F HN -0.057 nan 8.300 nan 0.000 0.558 365 V N 1.955 121.522 119.914 -0.578 0.000 2.655 365 V HA 0.400 4.520 4.120 -0.000 0.000 0.300 365 V C 0.453 176.539 176.094 -0.013 0.000 1.044 365 V CA 0.310 62.429 62.300 -0.303 0.000 1.095 365 V CB 0.008 31.592 31.823 -0.399 0.000 0.952 365 V HN 0.535 nan 8.190 nan 0.000 0.485 366 K N 2.017 122.516 120.400 0.165 0.000 2.350 366 K HA 0.942 5.262 4.320 -0.000 0.000 0.241 366 K C 0.203 177.032 176.600 0.382 0.000 0.994 366 K CA -0.095 56.347 56.287 0.259 0.000 0.839 366 K CB 1.881 34.597 32.500 0.360 0.000 1.244 366 K HN 1.807 nan 8.250 nan 0.000 0.443 367 G N -1.235 107.781 108.800 0.359 0.000 2.302 367 G HA2 0.408 4.368 3.960 -0.000 0.000 0.264 367 G HA3 0.408 4.368 3.960 -0.000 0.000 0.264 367 G C -1.593 173.469 174.900 0.271 0.000 1.335 367 G CA 0.131 45.511 45.100 0.466 0.000 0.982 367 G HN 1.371 nan 8.290 nan 0.000 0.473 368 V N -0.644 119.377 119.914 0.179 0.000 2.876 368 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 368 V C -0.379 175.591 176.094 -0.206 0.000 1.085 368 V CA -0.744 61.539 62.300 -0.028 0.000 0.945 368 V CB 1.857 33.576 31.823 -0.174 0.000 1.017 368 V HN 1.040 nan 8.190 nan 0.000 0.428 369 V N 1.981 121.765 119.914 -0.217 0.000 2.686 369 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 369 V C -1.421 174.555 176.094 -0.196 0.000 1.065 369 V CA -0.394 61.796 62.300 -0.184 0.000 0.894 369 V CB 2.137 33.886 31.823 -0.123 0.000 1.004 369 V HN 0.955 nan 8.190 nan 0.000 0.424 370 D N 2.619 122.930 120.400 -0.148 0.000 2.421 370 D HA 0.327 4.967 4.640 -0.000 0.000 0.254 370 D C -0.486 175.892 176.300 0.129 0.000 1.238 370 D CA 0.072 54.052 54.000 -0.034 0.000 0.919 370 D CB 1.966 42.696 40.800 -0.116 0.000 1.152 370 D HN 0.478 nan 8.370 nan 0.000 0.552 371 S N 2.544 118.301 115.700 0.095 0.000 2.562 371 S HA 0.246 4.716 4.470 -0.000 0.000 0.275 371 S C 0.804 175.472 174.600 0.113 0.000 1.281 371 S CA -0.315 57.953 58.200 0.114 0.000 1.045 371 S CB 0.964 64.164 63.200 -0.001 0.000 0.962 371 S HN 0.396 nan 8.310 nan 0.000 0.503 372 E N 2.446 122.721 120.200 0.125 0.000 2.498 372 E HA 0.083 4.432 4.350 -0.000 0.000 0.203 372 E C -0.288 176.354 176.600 0.070 0.000 1.013 372 E CA 0.159 56.616 56.400 0.096 0.000 0.927 372 E CB 0.403 30.160 29.700 0.096 0.000 1.012 372 E HN 0.634 nan 8.360 nan 0.000 0.482 373 D N -0.077 120.360 120.400 0.062 0.000 2.454 373 D HA 0.110 4.750 4.640 -0.000 0.000 0.219 373 D C 0.535 176.845 176.300 0.017 0.000 1.081 373 D CA 0.077 54.101 54.000 0.040 0.000 0.867 373 D CB 0.683 41.510 40.800 0.045 0.000 1.054 373 D HN 0.010 nan 8.370 nan 0.000 0.500 374 L N 2.523 123.749 121.223 0.006 0.000 2.467 374 L HA 0.159 4.498 4.340 -0.000 0.000 0.270 374 L C -1.012 175.854 176.870 -0.007 0.000 1.205 374 L CA -1.130 53.702 54.840 -0.013 0.000 0.828 374 L CB 0.417 42.455 42.059 -0.035 0.000 1.101 374 L HN -0.065 nan 8.230 nan 0.000 0.479 375 P HA -0.140 nan 4.420 nan 0.000 0.231 375 P C 1.209 178.502 177.300 -0.012 0.000 1.158 375 P CA 0.680 63.773 63.100 -0.011 0.000 0.763 375 P CB 0.460 32.150 31.700 -0.016 0.000 0.805 376 L N -0.931 120.280 121.223 -0.019 0.000 3.737 376 L HA -0.312 4.027 4.340 -0.000 0.000 0.370 376 L C 0.590 177.438 176.870 -0.037 0.000 0.709 376 L CA 2.228 57.055 54.840 -0.022 0.000 2.983 376 L CB -2.104 39.955 42.059 0.001 0.000 0.704 376 L HN 0.206 nan 8.230 nan 0.000 0.728 377 N N 0.690 119.372 118.700 -0.029 0.000 2.509 377 N HA 0.309 5.049 4.740 -0.000 0.000 0.239 377 N C 0.054 175.537 175.510 -0.045 0.000 1.215 377 N CA -0.322 52.708 53.050 -0.034 0.000 0.882 377 N CB -0.104 38.370 38.487 -0.021 0.000 1.189 377 N HN 0.439 nan 8.380 nan 0.000 0.490 378 L N 1.181 122.368 121.223 -0.060 0.000 2.485 378 L HA 0.077 4.417 4.340 -0.000 0.000 0.275 378 L C 0.419 177.244 176.870 -0.074 0.000 1.207 378 L CA -0.035 54.764 54.840 -0.069 0.000 0.855 378 L CB 0.398 42.403 42.059 -0.089 0.000 1.114 378 L HN 0.481 nan 8.230 nan 0.000 0.485 379 S N 2.108 117.770 115.700 -0.063 0.000 2.588 379 S HA 0.409 4.879 4.470 -0.000 0.000 0.275 379 S C 0.380 174.947 174.600 -0.055 0.000 1.130 379 S CA -1.047 57.118 58.200 -0.059 0.000 0.855 379 S CB 2.159 65.333 63.200 -0.044 0.000 1.116 379 S HN 0.656 nan 8.310 nan 0.000 0.472 380 R N 1.163 121.631 120.500 -0.053 0.000 2.083 380 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 380 R C 2.051 178.329 176.300 -0.036 0.000 1.137 380 R CA 2.393 58.465 56.100 -0.046 0.000 0.951 380 R CB -0.602 29.674 30.300 -0.040 0.000 0.851 380 R HN 0.942 nan 8.270 nan 0.000 0.434 381 E N 0.196 120.378 120.200 -0.031 0.000 2.070 381 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 381 E C 2.124 178.708 176.600 -0.025 0.000 1.004 381 E CA 1.709 58.094 56.400 -0.025 0.000 0.805 381 E CB -0.561 29.126 29.700 -0.021 0.000 0.744 381 E HN 0.388 nan 8.360 nan 0.000 0.451 382 M N 0.962 120.544 119.600 -0.030 0.000 2.059 382 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 382 M C 2.338 178.619 176.300 -0.031 0.000 1.072 382 M CA 1.639 56.921 55.300 -0.029 0.000 1.117 382 M CB -0.110 32.470 32.600 -0.033 0.000 1.320 382 M HN 0.198 nan 8.290 nan 0.000 0.408 383 L N 0.018 121.217 121.223 -0.039 0.000 2.189 383 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 383 L C 1.888 178.738 176.870 -0.033 0.000 1.097 383 L CA 1.081 55.896 54.840 -0.041 0.000 0.764 383 L CB -0.471 41.557 42.059 -0.053 0.000 0.900 383 L HN 0.425 nan 8.230 nan 0.000 0.436 384 Q N -0.896 118.886 119.800 -0.029 0.000 2.320 384 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 384 Q C 1.155 177.145 176.000 -0.017 0.000 0.910 384 Q CA 0.456 56.246 55.803 -0.022 0.000 0.946 384 Q CB 0.545 29.271 28.738 -0.020 0.000 1.062 384 Q HN 0.459 nan 8.270 nan 0.000 0.503 385 Q N 0.063 119.852 119.800 -0.018 0.000 2.164 385 Q HA 0.224 4.564 4.340 -0.000 0.000 0.226 385 Q C -0.663 175.329 176.000 -0.014 0.000 0.813 385 Q CA -0.039 55.756 55.803 -0.014 0.000 0.978 385 Q CB 0.903 29.633 28.738 -0.014 0.000 1.149 385 Q HN 0.276 nan 8.270 nan 0.000 0.489 386 N N 0.122 118.812 118.700 -0.018 0.000 2.976 386 N HA 0.070 4.810 4.740 -0.000 0.000 0.249 386 N C -1.420 174.077 175.510 -0.022 0.000 1.258 386 N CA -0.557 52.483 53.050 -0.017 0.000 0.864 386 N CB 0.762 39.239 38.487 -0.017 0.000 1.551 386 N HN -0.188 nan 8.380 nan 0.000 0.607 387 K N 2.892 123.280 120.400 -0.020 0.000 2.294 387 K HA 0.240 4.560 4.320 -0.000 0.000 0.288 387 K C 0.983 177.566 176.600 -0.027 0.000 1.072 387 K CA -0.134 56.138 56.287 -0.025 0.000 0.960 387 K CB 0.821 33.310 32.500 -0.020 0.000 1.043 387 K HN 0.586 nan 8.250 nan 0.000 0.455 388 I N 1.386 121.934 120.570 -0.036 0.000 3.716 388 I HA -0.087 4.082 4.170 -0.000 0.000 0.229 388 I C 1.689 177.777 176.117 -0.048 0.000 1.022 388 I CA 0.038 61.316 61.300 -0.038 0.000 1.503 388 I CB -0.264 37.710 38.000 -0.043 0.000 1.378 388 I HN 0.426 nan 8.210 nan 0.000 0.449 389 M N 1.204 120.763 119.600 -0.069 0.000 2.789 389 M HA -0.273 4.207 4.480 -0.000 0.000 0.231 389 M C 1.538 177.785 176.300 -0.088 0.000 1.031 389 M CA 1.344 56.586 55.300 -0.096 0.000 1.097 389 M CB -0.706 31.824 32.600 -0.117 0.000 1.240 389 M HN 0.162 nan 8.290 nan 0.000 0.510 390 K N -0.466 119.900 120.400 -0.057 0.000 2.026 390 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 390 K C 1.876 178.452 176.600 -0.040 0.000 1.048 390 K CA 1.879 58.140 56.287 -0.043 0.000 0.929 390 K CB -0.376 32.110 32.500 -0.024 0.000 0.713 390 K HN 0.518 nan 8.250 nan 0.000 0.439 391 V N -0.577 119.319 119.914 -0.030 0.000 2.490 391 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 391 V C 1.918 178.002 176.094 -0.016 0.000 1.061 391 V CA 1.448 63.745 62.300 -0.006 0.000 1.064 391 V CB -0.657 31.178 31.823 0.020 0.000 0.670 391 V HN 0.219 nan 8.190 nan 0.000 0.461 392 I N 0.209 120.715 120.570 -0.107 0.000 2.202 392 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 392 I C 2.970 178.981 176.117 -0.177 0.000 1.091 392 I CA 2.166 63.299 61.300 -0.278 0.000 1.368 392 I CB -0.499 37.196 38.000 -0.508 0.000 1.058 392 I HN 0.271 nan 8.210 nan 0.000 0.410 393 R N 1.591 122.010 120.500 -0.135 0.000 2.091 393 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 393 R C 2.360 178.627 176.300 -0.054 0.000 1.136 393 R CA 1.800 57.840 56.100 -0.100 0.000 0.959 393 R CB -0.157 30.090 30.300 -0.089 0.000 0.856 393 R HN 0.221 nan 8.270 nan 0.000 0.437 394 K N 0.097 120.481 120.400 -0.027 0.000 2.063 394 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 394 K C 1.682 178.286 176.600 0.007 0.000 1.048 394 K CA 1.762 58.047 56.287 -0.003 0.000 0.928 394 K CB -0.075 32.431 32.500 0.009 0.000 0.713 394 K HN 0.272 nan 8.250 nan 0.000 0.442 395 N N 0.761 119.494 118.700 0.055 0.000 2.216 395 N HA -0.104 4.635 4.740 -0.000 0.000 0.183 395 N C 1.993 177.522 175.510 0.032 0.000 1.017 395 N CA 1.219 54.323 53.050 0.091 0.000 0.861 395 N CB -0.074 38.594 38.487 0.302 0.000 0.986 395 N HN 0.230 nan 8.380 nan 0.000 0.428 396 I N 1.035 121.658 120.570 0.089 0.000 2.069 396 I HA -0.266 3.904 4.170 -0.000 0.000 0.237 396 I C 2.568 178.612 176.117 -0.122 0.000 1.053 396 I CA 1.212 62.542 61.300 0.050 0.000 1.311 396 I CB -0.614 37.402 38.000 0.026 0.000 1.030 396 I HN -0.017 nan 8.210 nan 0.000 0.398 397 V N 0.428 120.267 119.914 -0.126 0.000 2.469 397 V HA -0.272 3.847 4.120 -0.000 0.000 0.251 397 V C 2.511 178.520 176.094 -0.142 0.000 1.064 397 V CA 1.821 64.029 62.300 -0.154 0.000 1.066 397 V CB -0.573 31.195 31.823 -0.093 0.000 0.667 397 V HN 0.331 nan 8.190 nan 0.000 0.461 398 K N 0.313 120.637 120.400 -0.126 0.000 2.026 398 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 398 K C 2.249 178.702 176.600 -0.245 0.000 1.048 398 K CA 1.680 57.885 56.287 -0.138 0.000 0.929 398 K CB -0.393 32.039 32.500 -0.113 0.000 0.713 398 K HN 0.447 nan 8.250 nan 0.000 0.439 399 K N 0.826 121.004 120.400 -0.371 0.000 2.211 399 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 399 K C 2.220 178.546 176.600 -0.457 0.000 1.050 399 K CA 0.643 56.612 56.287 -0.529 0.000 0.945 399 K CB -0.170 31.669 32.500 -1.101 0.000 0.732 399 K HN 0.184 nan 8.250 nan 0.000 0.451 400 L N 0.337 121.281 121.223 -0.466 0.000 2.156 400 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 400 L C 2.285 178.521 176.870 -1.058 0.000 1.095 400 L CA 0.640 55.032 54.840 -0.746 0.000 0.770 400 L CB -0.296 41.353 42.059 -0.683 0.000 0.914 400 L HN 0.055 nan 8.230 nan 0.000 0.439 401 I N -0.225 120.028 120.570 -0.530 0.000 2.315 401 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 401 I C 2.380 178.362 176.117 -0.225 0.000 1.117 401 I CA 1.231 62.376 61.300 -0.258 0.000 1.404 401 I CB -0.217 37.765 38.000 -0.029 0.000 1.071 401 I HN 0.289 nan 8.210 nan 0.000 0.419 402 E N 1.130 121.179 120.200 -0.251 0.000 2.051 402 E HA -0.234 4.115 4.350 -0.000 0.000 0.192 402 E C 2.379 178.845 176.600 -0.222 0.000 0.991 402 E CA 1.376 57.661 56.400 -0.190 0.000 0.799 402 E CB -0.264 29.325 29.700 -0.187 0.000 0.748 402 E HN 0.520 nan 8.360 nan 0.000 0.449 403 A N 1.295 123.920 122.820 -0.325 0.000 1.883 403 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 403 A C 1.932 179.276 177.584 -0.401 0.000 1.186 403 A CA 1.410 53.206 52.037 -0.401 0.000 0.624 403 A CB -0.742 18.081 19.000 -0.295 0.000 0.822 403 A HN 0.148 nan 8.150 nan 0.000 0.444 404 F N 0.700 120.481 119.950 -0.281 0.000 2.102 404 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 404 F C 2.312 178.008 175.800 -0.173 0.000 1.105 404 F CA 0.833 58.665 58.000 -0.281 0.000 1.239 404 F CB -1.298 37.683 39.000 -0.033 0.000 0.991 404 F HN 0.222 nan 8.300 nan 0.000 0.474 405 N N 0.457 119.185 118.700 0.046 0.000 2.149 405 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 405 N C 1.939 177.391 175.510 -0.097 0.000 1.019 405 N CA 1.447 54.478 53.050 -0.032 0.000 0.857 405 N CB -0.404 38.059 38.487 -0.040 0.000 0.997 405 N HN 0.309 nan 8.380 nan 0.000 0.426 406 E N 1.261 121.366 120.200 -0.159 0.000 2.031 406 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 406 E C 2.021 178.516 176.600 -0.175 0.000 0.994 406 E CA 0.916 57.211 56.400 -0.175 0.000 0.800 406 E CB -0.350 29.201 29.700 -0.248 0.000 0.752 406 E HN 0.333 nan 8.360 nan 0.000 0.447 407 I N 0.535 120.935 120.570 -0.283 0.000 2.335 407 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 407 I C 2.304 178.473 176.117 0.087 0.000 1.129 407 I CA 0.976 62.203 61.300 -0.121 0.000 1.402 407 I CB -0.463 37.407 38.000 -0.218 0.000 1.069 407 I HN 0.203 nan 8.210 nan 0.000 0.424 408 A N 0.476 123.308 122.820 0.020 0.000 2.024 408 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 408 A C 2.128 179.621 177.584 -0.151 0.000 1.164 408 A CA 1.611 53.498 52.037 -0.250 0.000 0.643 408 A CB -0.553 18.151 19.000 -0.493 0.000 0.806 408 A HN 0.463 nan 8.150 nan 0.000 0.451 409 E N -0.310 119.846 120.200 -0.073 0.000 2.209 409 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 409 E C 0.185 176.784 176.600 -0.002 0.000 0.993 409 E CA 0.922 57.297 56.400 -0.041 0.000 0.819 409 E CB 0.058 29.746 29.700 -0.020 0.000 0.745 409 E HN 0.506 nan 8.360 nan 0.000 0.477 410 D N -0.303 120.120 120.400 0.038 0.000 2.485 410 D HA 0.029 4.669 4.640 -0.000 0.000 0.229 410 D C 0.886 177.252 176.300 0.109 0.000 1.101 410 D CA -0.050 53.992 54.000 0.069 0.000 0.906 410 D CB 0.766 41.619 40.800 0.089 0.000 1.019 410 D HN -0.019 nan 8.370 nan 0.000 0.516 411 S N 3.219 118.965 115.700 0.076 0.000 2.400 411 S HA -0.256 4.213 4.470 -0.000 0.000 0.234 411 S C 1.431 176.121 174.600 0.151 0.000 1.049 411 S CA 0.945 59.207 58.200 0.103 0.000 1.039 411 S CB -0.060 63.171 63.200 0.052 0.000 0.856 411 S HN 0.408 nan 8.310 nan 0.000 0.465 412 E N 1.099 121.368 120.200 0.115 0.000 2.047 412 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 412 E C 2.520 179.198 176.600 0.130 0.000 0.987 412 E CA 1.097 57.562 56.400 0.107 0.000 0.799 412 E CB -0.450 29.298 29.700 0.080 0.000 0.752 412 E HN 0.619 nan 8.360 nan 0.000 0.449 413 Q N -0.254 119.634 119.800 0.147 0.000 2.079 413 Q HA -0.087 4.252 4.340 -0.000 0.000 0.200 413 Q C 2.165 178.288 176.000 0.206 0.000 0.974 413 Q CA 0.710 56.609 55.803 0.159 0.000 0.840 413 Q CB -0.574 28.257 28.738 0.156 0.000 0.898 413 Q HN 0.280 nan 8.270 nan 0.000 0.430 414 F N 2.074 122.094 119.950 0.116 0.000 2.161 414 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 414 F C 2.379 178.323 175.800 0.239 0.000 1.089 414 F CA 1.804 59.915 58.000 0.185 0.000 1.282 414 F CB 0.059 39.116 39.000 0.094 0.000 1.010 414 F HN 0.190 nan 8.300 nan 0.000 0.485 415 E N 0.372 120.707 120.200 0.225 0.000 2.110 415 E HA -0.244 4.105 4.350 -0.000 0.000 0.193 415 E C 2.018 178.640 176.600 0.036 0.000 0.988 415 E CA 1.434 57.912 56.400 0.131 0.000 0.804 415 E CB -0.100 29.671 29.700 0.118 0.000 0.745 415 E HN 0.433 nan 8.360 nan 0.000 0.458 416 K N -0.247 120.181 120.400 0.046 0.000 2.148 416 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 416 K C 2.054 178.630 176.600 -0.041 0.000 1.050 416 K CA 1.097 57.385 56.287 0.002 0.000 0.942 416 K CB -0.252 32.275 32.500 0.045 0.000 0.724 416 K HN 0.208 nan 8.250 nan 0.000 0.446 417 F N 0.401 120.250 119.950 -0.168 0.000 2.206 417 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 417 F C 2.090 177.704 175.800 -0.310 0.000 1.090 417 F CA 0.929 58.810 58.000 -0.198 0.000 1.323 417 F CB -0.258 38.566 39.000 -0.293 0.000 1.028 417 F HN -0.060 nan 8.300 nan 0.000 0.492 418 Y N -0.065 119.806 120.300 -0.715 0.000 2.457 418 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 418 Y C 2.678 178.277 175.900 -0.500 0.000 1.125 418 Y CA 1.195 58.868 58.100 -0.712 0.000 1.254 418 Y CB -0.596 37.590 38.460 -0.458 0.000 1.012 418 Y HN 0.172 nan 8.280 nan 0.000 0.555 419 S N -0.840 114.651 115.700 -0.348 0.000 2.453 419 S HA -0.000 4.469 4.470 -0.000 0.000 0.231 419 S C 1.950 176.249 174.600 -0.502 0.000 1.005 419 S CA 0.915 58.915 58.200 -0.333 0.000 0.949 419 S CB -0.275 62.807 63.200 -0.196 0.000 0.774 419 S HN 0.510 nan 8.310 nan 0.000 0.510 420 A N -0.572 121.812 122.820 -0.726 0.000 2.035 420 A HA 0.472 4.791 4.320 -0.000 0.000 0.208 420 A C 0.938 177.647 177.584 -1.457 0.000 1.206 420 A CA 0.068 51.444 52.037 -1.101 0.000 0.773 420 A CB -0.047 18.128 19.000 -1.375 0.000 0.878 420 A HN 0.562 nan 8.150 nan 0.000 0.469 421 F N -0.090 119.344 119.950 -0.860 0.000 2.775 421 F HA 0.114 4.641 4.527 -0.000 0.000 0.313 421 F C 2.013 177.290 175.800 -0.872 0.000 1.121 421 F CA 0.354 57.778 58.000 -0.960 0.000 1.206 421 F CB 0.290 38.465 39.000 -1.376 0.000 1.052 421 F HN 0.179 nan 8.300 nan 0.000 0.524 422 S N 0.360 115.529 115.700 -0.885 0.000 2.387 422 S HA -0.271 4.198 4.470 -0.000 0.000 0.230 422 S C 1.891 176.189 174.600 -0.504 0.000 1.035 422 S CA 1.320 58.889 58.200 -1.052 0.000 1.014 422 S CB -0.344 61.811 63.200 -1.742 0.000 0.836 422 S HN 0.436 nan 8.310 nan 0.000 0.466 423 K N 1.550 121.721 120.400 -0.382 0.000 2.097 423 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 423 K C 1.889 178.443 176.600 -0.076 0.000 1.049 423 K CA 1.705 57.877 56.287 -0.191 0.000 0.933 423 K CB -0.380 32.029 32.500 -0.152 0.000 0.717 423 K HN 0.469 nan 8.250 nan 0.000 0.442 424 N N 0.573 119.245 118.700 -0.047 0.000 2.216 424 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 424 N C 1.603 177.217 175.510 0.173 0.000 1.017 424 N CA 0.805 53.969 53.050 0.190 0.000 0.861 424 N CB 0.011 38.672 38.487 0.289 0.000 0.986 424 N HN 0.037 nan 8.380 nan 0.000 0.428 425 I N 1.500 122.083 120.570 0.021 0.000 2.133 425 I HA -0.198 3.972 4.170 -0.000 0.000 0.238 425 I C 1.801 177.855 176.117 -0.104 0.000 1.074 425 I CA 1.345 62.645 61.300 0.000 0.000 1.342 425 I CB -0.948 37.112 38.000 0.100 0.000 1.053 425 I HN 0.164 nan 8.210 nan 0.000 0.404 426 K N 0.512 120.878 120.400 -0.058 0.000 2.127 426 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 426 K C 2.153 178.710 176.600 -0.071 0.000 1.047 426 K CA 1.169 57.436 56.287 -0.034 0.000 0.927 426 K CB -0.227 32.263 32.500 -0.017 0.000 0.716 426 K HN 0.300 nan 8.250 nan 0.000 0.450 427 L N 0.224 121.392 121.223 -0.091 0.000 2.093 427 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 427 L C 2.333 178.990 176.870 -0.356 0.000 1.085 427 L CA 1.544 56.337 54.840 -0.077 0.000 0.755 427 L CB -0.735 41.355 42.059 0.051 0.000 0.904 427 L HN 0.343 nan 8.230 nan 0.000 0.435 428 G N -1.062 107.227 108.800 -0.852 0.000 2.408 428 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.217 428 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.217 428 G C 1.566 176.061 174.900 -0.675 0.000 1.150 428 G CA 0.711 44.841 45.100 -1.616 0.000 0.776 428 G HN 0.259 nan 8.290 nan 0.000 0.542 429 V N 0.548 120.240 119.914 -0.369 0.000 2.407 429 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 429 V C 2.383 178.394 176.094 -0.138 0.000 1.055 429 V CA 2.332 64.531 62.300 -0.167 0.000 1.049 429 V CB -0.485 31.306 31.823 -0.053 0.000 0.662 429 V HN 0.626 nan 8.190 nan 0.000 0.455 430 H N 0.468 119.403 119.070 -0.225 0.000 2.284 430 H HA -0.063 4.493 4.556 -0.000 0.000 0.304 430 H C 2.282 177.520 175.328 -0.151 0.000 1.069 430 H CA 1.878 57.802 56.048 -0.207 0.000 1.327 430 H CB 0.029 29.684 29.762 -0.178 0.000 1.387 430 H HN 0.307 nan 8.280 nan 0.000 0.498 431 E N 0.160 120.126 120.200 -0.390 0.000 2.072 431 E HA -0.094 4.255 4.350 -0.000 0.000 0.190 431 E C 0.185 176.692 176.600 -0.155 0.000 0.982 431 E CA 0.638 56.858 56.400 -0.298 0.000 0.803 431 E CB -0.221 29.450 29.700 -0.048 0.000 0.755 431 E HN 0.473 nan 8.360 nan 0.000 0.453 432 D N 1.172 121.497 120.400 -0.125 0.000 2.411 432 D HA 0.030 4.669 4.640 -0.000 0.000 0.225 432 D C 0.917 177.193 176.300 -0.041 0.000 1.156 432 D CA 0.059 54.057 54.000 -0.003 0.000 0.874 432 D CB 0.936 41.804 40.800 0.114 0.000 1.034 432 D HN 0.012 nan 8.370 nan 0.000 0.502 433 T N 0.876 115.408 114.554 -0.037 0.000 2.896 433 T HA -0.162 4.187 4.350 -0.000 0.000 0.263 433 T C 1.716 176.410 174.700 -0.011 0.000 1.050 433 T CA 0.718 62.795 62.100 -0.039 0.000 1.140 433 T CB -0.037 68.806 68.868 -0.042 0.000 0.877 433 T HN 0.294 nan 8.240 nan 0.000 0.457 434 Q N 1.447 121.253 119.800 0.010 0.000 2.135 434 Q HA -0.036 4.303 4.340 -0.000 0.000 0.204 434 Q C 1.499 177.514 176.000 0.026 0.000 0.981 434 Q CA 1.418 57.232 55.803 0.017 0.000 0.856 434 Q CB -0.054 28.701 28.738 0.028 0.000 0.902 434 Q HN 0.500 nan 8.270 nan 0.000 0.425 435 N N -0.685 118.044 118.700 0.048 0.000 2.214 435 N HA 0.050 4.790 4.740 -0.000 0.000 0.214 435 N C 0.755 176.294 175.510 0.048 0.000 1.132 435 N CA -0.018 53.070 53.050 0.064 0.000 0.856 435 N CB 0.239 38.802 38.487 0.126 0.000 1.020 435 N HN 0.200 nan 8.380 nan 0.000 0.509 436 R N 1.543 122.051 120.500 0.013 0.000 2.094 436 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 436 R C 2.000 178.314 176.300 0.024 0.000 1.137 436 R CA 1.868 57.966 56.100 -0.004 0.000 0.943 436 R CB -0.095 30.187 30.300 -0.030 0.000 0.850 436 R HN 0.141 nan 8.270 nan 0.000 0.433 437 A N 0.636 123.466 122.820 0.016 0.000 1.859 437 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 437 A C 2.410 180.032 177.584 0.064 0.000 1.198 437 A CA 2.182 54.232 52.037 0.022 0.000 0.629 437 A CB -1.194 17.791 19.000 -0.026 0.000 0.830 437 A HN 0.595 nan 8.150 nan 0.000 0.446 438 A N -0.371 122.482 122.820 0.055 0.000 1.865 438 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 438 A C 2.192 179.852 177.584 0.127 0.000 1.191 438 A CA 1.724 53.809 52.037 0.080 0.000 0.623 438 A CB -0.841 18.201 19.000 0.069 0.000 0.826 438 A HN 0.512 nan 8.150 nan 0.000 0.444 439 L N -0.700 120.602 121.223 0.131 0.000 2.127 439 L HA -0.228 4.111 4.340 -0.000 0.000 0.211 439 L C 3.000 179.953 176.870 0.138 0.000 1.089 439 L CA 0.972 55.905 54.840 0.156 0.000 0.757 439 L CB -0.559 41.547 42.059 0.078 0.000 0.899 439 L HN 0.459 nan 8.230 nan 0.000 0.434 440 A N 0.154 123.047 122.820 0.123 0.000 2.019 440 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 440 A C 2.205 179.862 177.584 0.121 0.000 1.164 440 A CA 1.397 53.510 52.037 0.126 0.000 0.644 440 A CB -0.320 18.779 19.000 0.165 0.000 0.805 440 A HN 0.383 nan 8.150 nan 0.000 0.449 441 K N -0.400 120.111 120.400 0.185 0.000 2.504 441 K HA 0.130 4.450 4.320 -0.000 0.000 0.195 441 K C 0.848 177.467 176.600 0.031 0.000 1.036 441 K CA 0.492 56.867 56.287 0.147 0.000 0.984 441 K CB -0.146 32.457 32.500 0.171 0.000 0.788 441 K HN 0.472 nan 8.250 nan 0.000 0.488 442 L N 0.975 122.257 121.223 0.097 0.000 2.607 442 L HA 0.164 4.503 4.340 -0.000 0.000 0.228 442 L C 0.408 177.363 176.870 0.141 0.000 1.123 442 L CA -0.208 54.733 54.840 0.169 0.000 0.890 442 L CB 0.046 42.345 42.059 0.400 0.000 1.103 442 L HN 0.072 nan 8.230 nan 0.000 0.468 443 L N 0.447 121.680 121.223 0.015 0.000 2.397 443 L HA 0.255 4.595 4.340 -0.000 0.000 0.271 443 L C 0.097 176.714 176.870 -0.422 0.000 1.148 443 L CA 0.021 54.796 54.840 -0.108 0.000 0.825 443 L CB 0.717 42.806 42.059 0.051 0.000 1.117 443 L HN 0.081 nan 8.230 nan 0.000 0.456 444 R N 1.367 121.366 120.500 -0.835 0.000 2.673 444 R HA 0.653 4.993 4.340 -0.000 0.000 0.281 444 R C -1.741 174.051 176.300 -0.846 0.000 0.991 444 R CA -0.459 55.191 56.100 -0.750 0.000 0.896 444 R CB 1.805 31.567 30.300 -0.897 0.000 1.201 444 R HN 0.361 nan 8.270 nan 0.000 0.457 445 Y N 0.119 120.391 120.300 -0.047 0.000 2.670 445 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 445 Y C -0.294 175.607 175.900 0.002 0.000 1.185 445 Y CA -1.169 56.936 58.100 0.007 0.000 1.053 445 Y CB 1.761 40.211 38.460 -0.018 0.000 1.298 445 Y HN 0.538 nan 8.280 nan 0.000 0.459 446 N N 0.042 118.870 118.700 0.214 0.000 2.476 446 N HA 0.712 5.452 4.740 -0.000 0.000 0.275 446 N C -0.823 174.611 175.510 -0.127 0.000 1.190 446 N CA -0.416 52.699 53.050 0.108 0.000 0.977 446 N CB 1.533 40.156 38.487 0.228 0.000 1.200 446 N HN 0.670 nan 8.380 nan 0.000 0.515 447 S N -2.370 113.163 115.700 -0.277 0.000 2.790 447 S HA 0.335 4.805 4.470 -0.000 0.000 0.292 447 S C 0.433 174.737 174.600 -0.494 0.000 1.197 447 S CA -0.351 57.482 58.200 -0.612 0.000 0.851 447 S CB 0.485 63.573 63.200 -0.187 0.000 1.217 447 S HN 0.568 nan 8.310 nan 0.000 0.526 448 T N -1.735 112.609 114.554 -0.351 0.000 3.113 448 T HA 0.319 4.669 4.350 -0.000 0.000 0.256 448 T C 0.632 175.330 174.700 -0.004 0.000 1.131 448 T CA 0.346 62.408 62.100 -0.063 0.000 1.074 448 T CB -0.530 68.357 68.868 0.031 0.000 0.944 448 T HN 0.608 nan 8.240 nan 0.000 0.516 449 K N 0.452 120.835 120.400 -0.028 0.000 2.706 449 K HA 0.353 4.673 4.320 -0.000 0.000 0.203 449 K C -0.315 176.283 176.600 -0.003 0.000 1.102 449 K CA -0.186 56.097 56.287 -0.007 0.000 1.058 449 K CB 1.124 33.610 32.500 -0.024 0.000 0.779 449 K HN 0.132 nan 8.250 nan 0.000 0.483 450 S N 0.653 116.351 115.700 -0.004 0.000 2.417 450 S HA 0.162 4.631 4.470 -0.000 0.000 0.189 450 S C 0.166 174.785 174.600 0.032 0.000 1.005 450 S CA -0.515 57.693 58.200 0.013 0.000 1.116 450 S CB 0.437 63.645 63.200 0.013 0.000 1.343 450 S HN -0.016 nan 8.310 nan 0.000 0.406 451 V N 2.423 122.371 119.914 0.056 0.000 2.521 451 V HA 0.101 4.221 4.120 -0.000 0.000 0.239 451 V C 2.016 178.161 176.094 0.084 0.000 1.053 451 V CA 1.374 63.729 62.300 0.092 0.000 1.073 451 V CB -0.256 31.626 31.823 0.098 0.000 0.746 451 V HN 0.880 nan 8.190 nan 0.000 0.476 452 D N -0.581 119.857 120.400 0.063 0.000 2.328 452 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 452 D C 0.327 176.657 176.300 0.051 0.000 1.072 452 D CA 0.264 54.297 54.000 0.056 0.000 0.850 452 D CB 0.493 41.321 40.800 0.046 0.000 0.922 452 D HN 0.380 nan 8.370 nan 0.000 0.516 453 E N 0.260 120.491 120.200 0.051 0.000 2.390 453 E HA 0.377 4.727 4.350 -0.000 0.000 0.277 453 E C -0.560 176.066 176.600 0.043 0.000 0.939 453 E CA -0.781 55.646 56.400 0.045 0.000 0.769 453 E CB 2.722 32.443 29.700 0.035 0.000 1.251 453 E HN 0.055 nan 8.360 nan 0.000 0.450 454 L N 0.755 121.999 121.223 0.035 0.000 2.418 454 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 454 L C 0.729 177.593 176.870 -0.011 0.000 1.143 454 L CA -0.042 54.806 54.840 0.013 0.000 0.809 454 L CB 1.276 43.326 42.059 -0.015 0.000 1.124 454 L HN 0.375 nan 8.230 nan 0.000 0.456 455 T N 0.732 115.278 114.554 -0.014 0.000 2.893 455 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 455 T C -0.237 174.433 174.700 -0.049 0.000 1.028 455 T CA -0.613 61.478 62.100 -0.014 0.000 0.995 455 T CB 1.342 70.233 68.868 0.039 0.000 1.051 455 T HN 0.718 nan 8.240 nan 0.000 0.470 456 S N 3.772 119.425 115.700 -0.078 0.000 2.669 456 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 456 S C 1.545 176.095 174.600 -0.083 0.000 1.225 456 S CA -0.925 57.201 58.200 -0.124 0.000 0.991 456 S CB 0.579 63.684 63.200 -0.158 0.000 0.987 456 S HN 0.694 nan 8.310 nan 0.000 0.552 457 L N 0.315 121.399 121.223 -0.230 0.000 2.141 457 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 457 L C 2.808 179.635 176.870 -0.072 0.000 1.094 457 L CA 1.168 55.760 54.840 -0.414 0.000 0.763 457 L CB -0.994 40.240 42.059 -1.375 0.000 0.908 457 L HN 0.809 nan 8.230 nan 0.000 0.437 458 T N -0.853 113.745 114.554 0.073 0.000 2.746 458 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 458 T C 1.358 176.133 174.700 0.125 0.000 1.039 458 T CA 1.396 63.636 62.100 0.233 0.000 1.142 458 T CB -0.158 68.805 68.868 0.159 0.000 0.866 458 T HN 0.314 nan 8.240 nan 0.000 0.444 459 D N -0.339 120.099 120.400 0.063 0.000 2.348 459 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 459 D C 1.440 177.772 176.300 0.054 0.000 0.970 459 D CA 0.479 54.501 54.000 0.036 0.000 0.889 459 D CB -0.064 40.739 40.800 0.005 0.000 0.912 459 D HN 0.503 nan 8.370 nan 0.000 0.524 460 Y N 1.084 121.367 120.300 -0.028 0.000 2.269 460 Y HA -0.131 4.419 4.550 -0.000 0.000 0.294 460 Y C 2.134 178.018 175.900 -0.026 0.000 1.120 460 Y CA 0.843 58.922 58.100 -0.035 0.000 1.159 460 Y CB -0.047 38.383 38.460 -0.051 0.000 1.024 460 Y HN -0.250 nan 8.280 nan 0.000 0.532 461 V N -0.177 119.871 119.914 0.225 0.000 2.407 461 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 461 V C 2.165 178.246 176.094 -0.021 0.000 1.055 461 V CA 2.419 64.797 62.300 0.130 0.000 1.049 461 V CB -1.067 30.871 31.823 0.192 0.000 0.662 461 V HN 0.480 nan 8.190 nan 0.000 0.455 462 T N -0.385 114.159 114.554 -0.016 0.000 2.867 462 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 462 T C 1.876 176.520 174.700 -0.092 0.000 1.057 462 T CA 1.024 63.097 62.100 -0.044 0.000 1.136 462 T CB -0.223 68.632 68.868 -0.023 0.000 0.874 462 T HN 0.443 nan 8.240 nan 0.000 0.466 463 R N 0.361 120.772 120.500 -0.149 0.000 2.323 463 R HA 0.212 4.551 4.340 -0.000 0.000 0.198 463 R C 0.349 176.509 176.300 -0.234 0.000 0.988 463 R CA 0.193 56.185 56.100 -0.179 0.000 1.041 463 R CB -0.244 29.928 30.300 -0.213 0.000 0.926 463 R HN 0.431 nan 8.270 nan 0.000 0.476 464 M N 2.379 121.816 119.600 -0.272 0.000 2.217 464 M HA 0.188 4.667 4.480 -0.000 0.000 0.354 464 M C -1.819 174.351 176.300 -0.217 0.000 1.225 464 M CA -1.706 53.406 55.300 -0.312 0.000 1.137 464 M CB 0.418 32.828 32.600 -0.316 0.000 1.576 464 M HN -0.174 nan 8.290 nan 0.000 0.461 465 P HA 0.021 nan 4.420 nan 0.000 0.274 465 P C -0.013 177.209 177.300 -0.130 0.000 1.260 465 P CA -0.111 62.907 63.100 -0.137 0.000 0.793 465 P CB 0.640 32.256 31.700 -0.140 0.000 1.048 466 E N -0.405 119.816 120.200 0.035 0.000 2.204 466 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 466 E C 1.695 178.354 176.600 0.098 0.000 0.990 466 E CA 0.934 57.374 56.400 0.067 0.000 0.821 466 E CB -0.098 29.666 29.700 0.107 0.000 0.750 466 E HN 0.513 nan 8.360 nan 0.000 0.477 467 H N -0.519 118.586 119.070 0.057 0.000 2.497 467 H HA 0.066 4.621 4.556 -0.000 0.000 0.282 467 H C 0.713 176.106 175.328 0.108 0.000 1.003 467 H CA -0.019 56.084 56.048 0.092 0.000 1.307 467 H CB -0.669 29.173 29.762 0.133 0.000 1.437 467 H HN 0.100 nan 8.280 nan 0.000 0.544 468 Q N 1.532 121.128 119.800 -0.339 0.000 2.269 468 Q HA -0.051 4.289 4.340 -0.000 0.000 0.300 468 Q C 0.926 176.833 176.000 -0.155 0.000 1.070 468 Q CA 0.018 55.585 55.803 -0.394 0.000 0.957 468 Q CB 0.738 28.902 28.738 -0.956 0.000 1.131 468 Q HN 0.136 nan 8.270 nan 0.000 0.377 469 K N 2.784 123.170 120.400 -0.023 0.000 2.287 469 K HA 0.128 4.448 4.320 -0.000 0.000 0.199 469 K C -0.194 176.380 176.600 -0.043 0.000 1.061 469 K CA 0.644 56.930 56.287 -0.002 0.000 0.976 469 K CB 0.567 33.102 32.500 0.057 0.000 0.898 469 K HN 0.620 nan 8.250 nan 0.000 0.492 470 N N 0.359 119.008 118.700 -0.084 0.000 2.432 470 N HA 0.293 5.033 4.740 -0.000 0.000 0.292 470 N C -0.452 174.861 175.510 -0.328 0.000 1.193 470 N CA -0.508 52.394 53.050 -0.247 0.000 0.878 470 N CB 1.801 40.042 38.487 -0.411 0.000 1.252 470 N HN -0.092 nan 8.380 nan 0.000 0.520 471 I N 1.998 122.407 120.570 -0.270 0.000 2.307 471 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 471 I C -0.654 175.324 176.117 -0.231 0.000 1.021 471 I CA -0.515 60.709 61.300 -0.126 0.000 1.224 471 I CB 0.111 37.993 38.000 -0.196 0.000 1.376 471 I HN 0.268 nan 8.210 nan 0.000 0.470 472 Y N 6.804 127.194 120.300 0.150 0.000 2.308 472 Y HA 0.449 4.999 4.550 -0.000 0.000 0.329 472 Y C -0.053 175.925 175.900 0.130 0.000 1.111 472 Y CA -0.436 57.742 58.100 0.131 0.000 1.179 472 Y CB 0.847 39.394 38.460 0.144 0.000 1.201 472 Y HN 0.468 nan 8.280 nan 0.000 0.483 473 Y N 1.260 121.633 120.300 0.121 0.000 2.615 473 Y HA 0.833 5.383 4.550 -0.000 0.000 0.341 473 Y C -1.777 174.168 175.900 0.074 0.000 1.089 473 Y CA -1.928 56.202 58.100 0.050 0.000 1.049 473 Y CB 1.674 40.130 38.460 -0.007 0.000 1.296 473 Y HN 0.558 nan 8.280 nan 0.000 0.470 474 I N 2.403 123.040 120.570 0.111 0.000 2.722 474 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 474 I C -0.778 175.398 176.117 0.098 0.000 1.161 474 I CA -0.545 60.759 61.300 0.008 0.000 1.032 474 I CB 2.427 40.488 38.000 0.101 0.000 1.244 474 I HN 1.060 nan 8.210 nan 0.000 0.421 475 T N 2.635 117.206 114.554 0.028 0.000 2.922 475 T HA 1.002 5.352 4.350 -0.000 0.000 0.281 475 T C 0.001 174.703 174.700 0.004 0.000 1.005 475 T CA -0.174 61.948 62.100 0.036 0.000 0.982 475 T CB 1.908 70.802 68.868 0.043 0.000 1.158 475 T HN 1.097 nan 8.240 nan 0.000 0.566 476 G N -0.695 108.102 108.800 -0.005 0.000 2.323 476 G HA2 0.284 4.244 3.960 -0.000 0.000 0.291 476 G HA3 0.284 4.244 3.960 -0.000 0.000 0.291 476 G C -0.152 174.737 174.900 -0.020 0.000 1.278 476 G CA 0.123 45.212 45.100 -0.019 0.000 0.860 476 G HN 0.828 nan 8.290 nan 0.000 0.504 477 E N -0.908 119.276 120.200 -0.026 0.000 2.307 477 E HA 0.317 4.667 4.350 -0.000 0.000 0.195 477 E C 1.049 177.635 176.600 -0.024 0.000 0.975 477 E CA 1.075 57.461 56.400 -0.023 0.000 0.878 477 E CB 0.237 29.923 29.700 -0.022 0.000 0.845 477 E HN 0.704 nan 8.360 nan 0.000 0.488 478 S N -1.382 114.297 115.700 -0.036 0.000 2.651 478 S HA 0.265 4.735 4.470 -0.000 0.000 0.279 478 S C 0.591 175.155 174.600 -0.060 0.000 1.148 478 S CA -0.912 57.267 58.200 -0.036 0.000 0.837 478 S CB 1.100 64.279 63.200 -0.034 0.000 1.138 478 S HN 0.176 nan 8.310 nan 0.000 0.478 479 L N 0.950 122.146 121.223 -0.046 0.000 2.044 479 L HA -0.053 4.286 4.340 -0.000 0.000 0.205 479 L C 2.180 178.965 176.870 -0.140 0.000 1.075 479 L CA 1.186 55.980 54.840 -0.076 0.000 0.747 479 L CB -0.376 41.688 42.059 0.008 0.000 0.903 479 L HN 0.713 nan 8.230 nan 0.000 0.435 480 K N 0.320 120.672 120.400 -0.080 0.000 2.001 480 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 480 K C 2.055 178.593 176.600 -0.104 0.000 1.050 480 K CA 1.735 57.977 56.287 -0.075 0.000 0.934 480 K CB -1.115 31.359 32.500 -0.042 0.000 0.718 480 K HN 0.380 nan 8.250 nan 0.000 0.443 481 A N 1.384 124.149 122.820 -0.091 0.000 1.892 481 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 481 A C 2.611 180.118 177.584 -0.128 0.000 1.188 481 A CA 2.299 54.284 52.037 -0.087 0.000 0.631 481 A CB -0.788 18.174 19.000 -0.064 0.000 0.822 481 A HN 0.113 nan 8.150 nan 0.000 0.447 482 V N 0.979 120.775 119.914 -0.197 0.000 2.591 482 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 482 V C 2.159 177.950 176.094 -0.506 0.000 1.053 482 V CA 1.700 63.825 62.300 -0.291 0.000 1.068 482 V CB -0.978 30.660 31.823 -0.310 0.000 0.689 482 V HN 0.903 nan 8.190 nan 0.000 0.462 483 E N 0.812 120.650 120.200 -0.602 0.000 2.505 483 E HA -0.122 4.227 4.350 -0.000 0.000 0.197 483 E C 1.449 177.930 176.600 -0.197 0.000 1.111 483 E CA 0.670 56.709 56.400 -0.601 0.000 0.887 483 E CB -0.089 29.398 29.700 -0.355 0.000 0.913 483 E HN 0.535 nan 8.360 nan 0.000 0.517 484 K N 0.537 120.846 120.400 -0.152 0.000 2.586 484 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 484 K C -0.285 176.295 176.600 -0.033 0.000 1.170 484 K CA -0.146 56.106 56.287 -0.057 0.000 1.069 484 K CB 1.175 33.646 32.500 -0.049 0.000 0.944 484 K HN 0.021 nan 8.250 nan 0.000 0.572 485 S N 1.605 117.281 115.700 -0.039 0.000 2.572 485 S HA 0.130 4.599 4.470 -0.000 0.000 0.279 485 S C -1.336 173.295 174.600 0.053 0.000 1.341 485 S CA -1.183 57.023 58.200 0.011 0.000 1.043 485 S CB 0.779 63.999 63.200 0.033 0.000 0.887 485 S HN 0.133 nan 8.310 nan 0.000 0.516 486 P HA -0.010 nan 4.420 nan 0.000 0.224 486 P C 1.346 178.719 177.300 0.122 0.000 1.157 486 P CA 0.858 63.986 63.100 0.047 0.000 0.799 486 P CB -0.072 31.619 31.700 -0.015 0.000 0.809 487 F N 0.434 120.383 119.950 -0.001 0.000 2.333 487 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 487 F C 2.173 177.981 175.800 0.013 0.000 1.083 487 F CA 0.226 58.227 58.000 0.003 0.000 1.395 487 F CB -0.111 38.889 39.000 -0.001 0.000 1.056 487 F HN -0.230 nan 8.300 nan 0.000 0.529 488 L N -0.572 120.788 121.223 0.229 0.000 2.093 488 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 488 L C 2.011 178.951 176.870 0.117 0.000 1.085 488 L CA 0.931 55.863 54.840 0.154 0.000 0.755 488 L CB -0.740 41.419 42.059 0.167 0.000 0.904 488 L HN 0.077 nan 8.230 nan 0.000 0.435 489 D N 0.709 121.176 120.400 0.112 0.000 2.154 489 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 489 D C 2.169 178.499 176.300 0.050 0.000 1.003 489 D CA 1.877 55.920 54.000 0.072 0.000 0.849 489 D CB 0.005 40.840 40.800 0.058 0.000 0.942 489 D HN 0.373 nan 8.370 nan 0.000 0.446 490 A N -0.042 122.822 122.820 0.074 0.000 2.032 490 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 490 A C 2.177 179.728 177.584 -0.055 0.000 1.165 490 A CA 1.271 53.325 52.037 0.029 0.000 0.645 490 A CB -0.310 18.746 19.000 0.094 0.000 0.807 490 A HN 0.167 nan 8.150 nan 0.000 0.453 491 L N -1.698 119.498 121.223 -0.046 0.000 2.349 491 L HA 0.176 4.516 4.340 -0.000 0.000 0.200 491 L C 2.152 179.014 176.870 -0.014 0.000 1.064 491 L CA 1.314 56.102 54.840 -0.088 0.000 0.821 491 L CB -0.440 41.571 42.059 -0.080 0.000 1.027 491 L HN 0.185 nan 8.230 nan 0.000 0.476 492 K N 0.226 120.649 120.400 0.037 0.000 2.173 492 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 492 K C 0.761 177.378 176.600 0.028 0.000 1.046 492 K CA 1.286 57.608 56.287 0.057 0.000 0.929 492 K CB -0.090 32.455 32.500 0.075 0.000 0.720 492 K HN 0.280 nan 8.250 nan 0.000 0.453 493 A N 0.649 123.468 122.820 -0.002 0.000 3.249 493 A HA 0.211 4.531 4.320 -0.000 0.000 0.297 493 A C 0.418 177.961 177.584 -0.069 0.000 1.302 493 A CA -0.216 51.810 52.037 -0.019 0.000 1.074 493 A CB 0.195 19.187 19.000 -0.013 0.000 1.132 493 A HN 0.198 nan 8.150 nan 0.000 0.575 494 K N -0.229 120.118 120.400 -0.088 0.000 2.524 494 K HA 0.051 4.371 4.320 -0.000 0.000 0.181 494 K C 0.255 176.800 176.600 -0.092 0.000 1.665 494 K CA 0.684 56.844 56.287 -0.211 0.000 1.037 494 K CB -0.286 31.930 32.500 -0.473 0.000 1.476 494 K HN 0.316 nan 8.250 nan 0.000 0.583 495 N N 0.271 118.996 118.700 0.043 0.000 2.741 495 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 495 N C -1.366 174.334 175.510 0.316 0.000 1.115 495 N CA 0.935 54.071 53.050 0.143 0.000 0.724 495 N CB -1.387 37.179 38.487 0.132 0.000 1.090 495 N HN 0.354 nan 8.380 nan 0.000 0.558 496 F N 0.922 120.861 119.950 -0.019 0.000 2.405 496 F HA 0.209 4.735 4.527 -0.000 0.000 0.355 496 F C 1.156 176.967 175.800 0.019 0.000 1.121 496 F CA -1.001 56.992 58.000 -0.012 0.000 1.112 496 F CB 0.888 39.876 39.000 -0.020 0.000 1.126 496 F HN 0.054 nan 8.300 nan 0.000 0.481 497 E N 2.981 123.241 120.200 0.100 0.000 2.383 497 E HA 0.337 4.687 4.350 -0.000 0.000 0.264 497 E C -1.354 175.458 176.600 0.353 0.000 1.050 497 E CA -0.396 56.068 56.400 0.106 0.000 0.896 497 E CB 1.207 30.823 29.700 -0.140 0.000 0.982 497 E HN 0.352 nan 8.360 nan 0.000 0.424 498 V N 5.340 125.388 119.914 0.222 0.000 2.588 498 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 498 V C -0.103 175.934 176.094 -0.095 0.000 1.042 498 V CA -0.829 61.578 62.300 0.179 0.000 0.877 498 V CB 1.411 33.342 31.823 0.180 0.000 0.996 498 V HN 0.643 nan 8.190 nan 0.000 0.425 499 L N 4.182 125.385 121.223 -0.032 0.000 2.395 499 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 499 L C -0.613 176.258 176.870 0.001 0.000 1.133 499 L CA 0.029 54.786 54.840 -0.138 0.000 0.812 499 L CB 0.634 42.602 42.059 -0.152 0.000 1.125 499 L HN 0.513 nan 8.230 nan 0.000 0.452 500 F N 3.714 123.691 119.950 0.045 0.000 2.308 500 F HA 0.379 4.906 4.527 -0.000 0.000 0.370 500 F C -0.096 175.694 175.800 -0.017 0.000 1.100 500 F CA -0.829 57.191 58.000 0.033 0.000 1.108 500 F CB 0.926 39.967 39.000 0.069 0.000 1.293 500 F HN 0.143 nan 8.300 nan 0.000 0.478 501 L N 3.095 124.367 121.223 0.081 0.000 2.309 501 L HA 0.377 4.717 4.340 -0.000 0.000 0.282 501 L C 0.885 177.760 176.870 0.009 0.000 1.036 501 L CA -0.084 54.704 54.840 -0.087 0.000 0.806 501 L CB 1.971 43.789 42.059 -0.402 0.000 1.220 501 L HN 0.665 nan 8.230 nan 0.000 0.429 502 T N -3.359 111.211 114.554 0.027 0.000 2.992 502 T HA 0.080 4.429 4.350 -0.000 0.000 0.255 502 T C 0.377 175.078 174.700 0.002 0.000 0.938 502 T CA -0.251 61.859 62.100 0.016 0.000 0.895 502 T CB 0.480 69.365 68.868 0.028 0.000 1.221 502 T HN 0.390 nan 8.240 nan 0.000 0.512 503 D N 3.641 124.046 120.400 0.009 0.000 2.317 503 D HA 0.239 4.878 4.640 -0.000 0.000 0.252 503 D C -1.261 175.032 176.300 -0.011 0.000 1.174 503 D CA -1.980 52.019 54.000 -0.001 0.000 0.866 503 D CB 2.277 43.082 40.800 0.009 0.000 1.127 503 D HN 0.057 nan 8.370 nan 0.000 0.467 504 P HA -0.172 nan 4.420 nan 0.000 0.216 504 P C 1.774 179.095 177.300 0.035 0.000 1.150 504 P CA 1.004 64.100 63.100 -0.007 0.000 0.843 504 P CB 0.372 32.054 31.700 -0.029 0.000 0.787 505 I N 0.055 120.645 120.570 0.033 0.000 2.361 505 I HA -0.186 3.983 4.170 -0.000 0.000 0.251 505 I C 2.162 178.315 176.117 0.059 0.000 1.133 505 I CA 1.412 62.754 61.300 0.070 0.000 1.413 505 I CB -0.768 37.246 38.000 0.025 0.000 1.073 505 I HN -0.082 nan 8.210 nan 0.000 0.424 506 D N 1.099 121.507 120.400 0.014 0.000 2.097 506 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 506 D C 2.056 178.223 176.300 -0.221 0.000 0.984 506 D CA 1.302 55.268 54.000 -0.057 0.000 0.826 506 D CB -0.196 40.571 40.800 -0.056 0.000 0.973 506 D HN 0.443 nan 8.370 nan 0.000 0.460 507 E N -0.321 119.775 120.200 -0.174 0.000 2.153 507 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 507 E C 1.932 178.584 176.600 0.087 0.000 0.988 507 E CA 0.620 56.951 56.400 -0.115 0.000 0.811 507 E CB -0.111 29.583 29.700 -0.009 0.000 0.746 507 E HN 0.304 nan 8.360 nan 0.000 0.466 508 Y N 1.198 121.476 120.300 -0.037 0.000 2.243 508 Y HA 0.028 4.577 4.550 -0.000 0.000 0.293 508 Y C 2.214 178.147 175.900 0.055 0.000 1.124 508 Y CA 0.813 58.912 58.100 -0.001 0.000 1.159 508 Y CB -0.662 37.763 38.460 -0.059 0.000 1.008 508 Y HN -0.034 nan 8.280 nan 0.000 0.527 509 A N -0.090 122.728 122.820 -0.002 0.000 1.908 509 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 509 A C 2.078 179.727 177.584 0.108 0.000 1.181 509 A CA 1.675 53.702 52.037 -0.017 0.000 0.627 509 A CB -1.435 17.616 19.000 0.084 0.000 0.818 509 A HN 0.433 nan 8.150 nan 0.000 0.445 510 F N 1.156 121.015 119.950 -0.151 0.000 2.171 510 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 510 F C 2.958 178.693 175.800 -0.108 0.000 1.090 510 F CA 1.689 59.562 58.000 -0.213 0.000 1.293 510 F CB -1.072 37.653 39.000 -0.458 0.000 1.013 510 F HN 0.422 nan 8.300 nan 0.000 0.486 511 T N -2.823 111.824 114.554 0.156 0.000 2.995 511 T HA -0.148 4.201 4.350 -0.000 0.000 0.269 511 T C 1.685 176.415 174.700 0.050 0.000 1.091 511 T CA 1.058 63.230 62.100 0.120 0.000 1.128 511 T CB -0.312 68.663 68.868 0.178 0.000 0.891 511 T HN 0.357 nan 8.240 nan 0.000 0.492 512 Q N -0.325 119.470 119.800 -0.009 0.000 2.302 512 Q HA 0.278 4.618 4.340 -0.000 0.000 0.202 512 Q C 2.048 178.017 176.000 -0.051 0.000 0.936 512 Q CA 0.450 56.220 55.803 -0.055 0.000 0.886 512 Q CB -0.043 28.606 28.738 -0.150 0.000 0.986 512 Q HN 0.406 nan 8.270 nan 0.000 0.487 513 L N 0.308 121.496 121.223 -0.059 0.000 2.102 513 L HA -0.086 4.253 4.340 -0.000 0.000 0.202 513 L C 0.750 177.570 176.870 -0.084 0.000 1.076 513 L CA 1.551 56.342 54.840 -0.082 0.000 0.761 513 L CB 0.199 42.173 42.059 -0.141 0.000 0.921 513 L HN -0.005 nan 8.230 nan 0.000 0.444 514 K N -0.813 119.533 120.400 -0.090 0.000 8.623 514 K HA -0.278 4.042 4.320 -0.000 0.000 0.494 514 K C 0.066 176.608 176.600 -0.097 0.000 0.366 514 K CA 2.167 58.414 56.287 -0.066 0.000 1.954 514 K CB -1.120 31.360 32.500 -0.033 0.000 0.699 514 K HN 0.678 nan 8.250 nan 0.000 0.968 515 E N -0.449 119.694 120.200 -0.094 0.000 2.343 515 E HA 0.599 4.949 4.350 -0.000 0.000 0.270 515 E C -1.169 175.399 176.600 -0.053 0.000 0.895 515 E CA -1.004 55.346 56.400 -0.083 0.000 0.767 515 E CB 1.952 31.611 29.700 -0.069 0.000 1.248 515 E HN 0.066 nan 8.360 nan 0.000 0.440 516 F N 1.578 121.411 119.950 -0.195 0.000 2.539 516 F HA 0.291 4.818 4.527 -0.000 0.000 0.328 516 F C -0.475 175.255 175.800 -0.117 0.000 1.148 516 F CA -0.532 57.362 58.000 -0.177 0.000 0.940 516 F CB 1.248 40.104 39.000 -0.240 0.000 1.194 516 F HN 0.812 nan 8.300 nan 0.000 0.438 517 E N 4.228 123.958 120.200 -0.784 0.000 2.252 517 E HA -0.223 4.127 4.350 -0.000 0.000 0.218 517 E C 1.042 177.495 176.600 -0.245 0.000 1.253 517 E CA 0.790 56.870 56.400 -0.534 0.000 0.705 517 E CB -1.308 28.064 29.700 -0.547 0.000 1.172 517 E HN 1.305 nan 8.360 nan 0.000 0.369 518 G N 0.214 108.901 108.800 -0.190 0.000 2.196 518 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.268 518 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.268 518 G C 0.129 174.982 174.900 -0.078 0.000 0.975 518 G CA 1.186 46.219 45.100 -0.112 0.000 0.648 518 G HN 0.320 nan 8.290 nan 0.000 0.538 519 K N 0.583 120.939 120.400 -0.074 0.000 2.207 519 K HA 0.531 4.851 4.320 -0.000 0.000 0.255 519 K C -0.230 176.339 176.600 -0.052 0.000 0.941 519 K CA -0.616 55.644 56.287 -0.045 0.000 0.825 519 K CB 1.627 34.116 32.500 -0.019 0.000 1.119 519 K HN 0.068 nan 8.250 nan 0.000 0.430 520 T N 2.871 117.391 114.554 -0.056 0.000 2.884 520 T HA 0.203 4.553 4.350 -0.000 0.000 0.298 520 T C 0.424 175.064 174.700 -0.101 0.000 0.998 520 T CA -0.478 61.584 62.100 -0.063 0.000 1.124 520 T CB 0.245 69.094 68.868 -0.032 0.000 0.931 520 T HN 0.255 nan 8.240 nan 0.000 0.531 521 L N 3.243 124.409 121.223 -0.095 0.000 2.349 521 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 521 L C -0.297 176.623 176.870 0.085 0.000 1.115 521 L CA -0.694 54.109 54.840 -0.061 0.000 0.820 521 L CB 0.786 42.721 42.059 -0.207 0.000 1.135 521 L HN 0.325 nan 8.230 nan 0.000 0.445 522 V N 1.982 121.949 119.914 0.088 0.000 2.577 522 V HA 0.185 4.305 4.120 -0.000 0.000 0.303 522 V C -0.511 175.415 176.094 -0.280 0.000 1.042 522 V CA -0.659 61.608 62.300 -0.055 0.000 0.872 522 V CB 2.051 33.740 31.823 -0.222 0.000 0.998 522 V HN 0.649 nan 8.190 nan 0.000 0.423 523 D N 4.761 124.881 120.400 -0.466 0.000 2.453 523 D HA 0.202 4.841 4.640 -0.000 0.000 0.223 523 D C 1.533 177.586 176.300 -0.413 0.000 1.183 523 D CA -0.311 53.214 54.000 -0.791 0.000 0.933 523 D CB 0.921 41.403 40.800 -0.530 0.000 1.038 523 D HN 0.629 nan 8.370 nan 0.000 0.513 524 I N 1.292 121.656 120.570 -0.343 0.000 2.367 524 I HA -0.301 3.869 4.170 -0.000 0.000 0.256 524 I C 1.771 177.428 176.117 -0.766 0.000 1.132 524 I CA 1.554 62.590 61.300 -0.440 0.000 1.397 524 I CB -1.096 36.652 38.000 -0.420 0.000 1.074 524 I HN 0.261 nan 8.210 nan 0.000 0.435 525 T N -2.235 112.056 114.554 -0.438 0.000 3.155 525 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 525 T C 1.062 175.765 174.700 0.005 0.000 1.160 525 T CA 0.549 62.577 62.100 -0.120 0.000 1.075 525 T CB -0.020 68.869 68.868 0.035 0.000 0.921 525 T HN 0.382 nan 8.240 nan 0.000 0.533 526 K N 1.716 122.028 120.400 -0.147 0.000 4.047 526 K HA 0.311 4.630 4.320 -0.000 0.000 0.172 526 K C 0.914 177.473 176.600 -0.068 0.000 1.146 526 K CA 0.276 56.510 56.287 -0.088 0.000 1.760 526 K CB -0.289 32.120 32.500 -0.151 0.000 2.442 526 K HN 0.437 nan 8.250 nan 0.000 0.539 527 D N -0.590 119.683 120.400 -0.212 0.000 2.277 527 D HA 0.086 4.726 4.640 -0.000 0.000 0.279 527 D C 0.329 176.598 176.300 -0.051 0.000 1.197 527 D CA -0.183 53.706 54.000 -0.184 0.000 1.037 527 D CB -0.523 40.065 40.800 -0.353 0.000 1.128 527 D HN 0.284 nan 8.370 nan 0.000 0.531 528 F N 0.000 119.998 119.950 0.081 0.000 2.286 528 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 528 F CA 0.000 58.049 58.000 0.082 0.000 1.383 528 F CB 0.000 39.046 39.000 0.077 0.000 1.145 528 F HN 0.000 nan 8.300 nan 0.000 0.574