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_A DATA FIRST_RESID 273 DATA SEQUENCE TKPLWTRNPS DITQEEYNAF YKSISNDWED PLYVKHFSVE GQLEFRAILF DATA SEQUENCE IPKRAPFDLF ESKKKKNNIK LYVRRVFITD EAEDLIPEWL SFVKGVVDSE DATA SEQUENCE DLPLNXXXXX XXQNKIMKVI 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 0.000 174.630 174.700 -0.116 0.000 1.109 273 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 273 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 274 K N 3.294 123.599 120.400 -0.158 0.000 2.235 274 K HA 0.550 4.870 4.320 0.001 0.000 0.266 274 K C -2.412 173.965 176.600 -0.371 0.000 0.980 274 K CA -2.107 54.044 56.287 -0.225 0.000 0.849 274 K CB 1.264 33.651 32.500 -0.188 0.000 1.098 274 K HN 0.002 nan 8.250 nan 0.000 0.445 275 P HA -0.149 nan 4.420 nan 0.000 0.255 275 P C 0.725 177.400 177.300 -1.042 0.000 1.161 275 P CA 0.034 62.460 63.100 -1.123 0.000 0.768 275 P CB 0.463 31.116 31.700 -1.744 0.000 0.746 276 L N 5.122 125.878 121.223 -0.778 0.000 2.085 276 L HA -0.187 4.154 4.340 0.001 0.000 0.218 276 L C 2.198 178.843 176.870 -0.374 0.000 1.080 276 L CA 2.170 56.700 54.840 -0.517 0.000 0.776 276 L CB -1.373 40.332 42.059 -0.591 0.000 0.891 276 L HN 0.605 nan 8.230 nan 0.000 0.437 277 W N -1.087 119.996 121.300 -0.361 0.000 2.465 277 W HA -0.038 4.622 4.660 0.001 0.000 0.268 277 W C 2.143 178.665 176.519 0.005 0.000 1.242 277 W CA 1.184 58.368 57.345 -0.269 0.000 1.248 277 W CB -1.989 27.296 29.460 -0.293 0.000 1.118 277 W HN 0.285 nan 8.180 nan 0.000 0.587 278 T N -1.645 112.729 114.554 -0.300 0.000 3.085 278 T HA 0.154 4.504 4.350 0.001 0.000 0.263 278 T C 0.941 175.597 174.700 -0.074 0.000 1.127 278 T CA -0.018 61.997 62.100 -0.142 0.000 1.103 278 T CB -0.226 68.474 68.868 -0.280 0.000 0.921 278 T HN 0.115 nan 8.240 nan 0.000 0.510 279 R N 1.566 122.029 120.500 -0.063 0.000 2.528 279 R HA 0.367 4.707 4.340 0.001 0.000 0.271 279 R C -0.148 176.156 176.300 0.006 0.000 1.056 279 R CA -0.722 55.352 56.100 -0.044 0.000 1.117 279 R CB 0.374 30.626 30.300 -0.081 0.000 1.085 279 R HN 0.191 nan 8.270 nan 0.000 0.530 280 N N 2.139 120.807 118.700 -0.053 0.000 2.520 280 N HA 0.045 4.786 4.740 0.001 0.000 0.273 280 N C -1.860 173.597 175.510 -0.088 0.000 1.155 280 N CA -1.327 51.661 53.050 -0.103 0.000 0.967 280 N CB 1.264 39.701 38.487 -0.082 0.000 1.092 280 N HN 0.323 nan 8.380 nan 0.000 0.457 281 P HA -0.131 nan 4.420 nan 0.000 0.217 281 P C 0.913 178.229 177.300 0.026 0.000 1.148 281 P CA 1.363 64.454 63.100 -0.015 0.000 0.834 281 P CB 0.363 31.998 31.700 -0.107 0.000 0.783 282 S N -0.874 114.812 115.700 -0.023 0.000 2.383 282 S HA -0.174 4.296 4.470 0.001 0.000 0.227 282 S C 1.690 176.276 174.600 -0.024 0.000 1.026 282 S CA 1.609 59.799 58.200 -0.016 0.000 0.981 282 S CB -0.973 62.211 63.200 -0.027 0.000 0.818 282 S HN 0.254 nan 8.310 nan 0.000 0.472 283 D N 0.443 120.818 120.400 -0.042 0.000 2.347 283 D HA 0.119 4.760 4.640 0.001 0.000 0.213 283 D C 0.076 176.324 176.300 -0.088 0.000 0.985 283 D CA 0.222 54.188 54.000 -0.057 0.000 0.879 283 D CB 0.042 40.806 40.800 -0.061 0.000 0.919 283 D HN 0.334 nan 8.370 nan 0.000 0.526 284 I N 0.824 121.325 120.570 -0.115 0.000 2.365 284 I HA 0.203 4.374 4.170 0.001 0.000 0.291 284 I C 0.754 176.739 176.117 -0.220 0.000 1.004 284 I CA -0.608 60.536 61.300 -0.260 0.000 1.311 284 I CB 1.625 39.309 38.000 -0.527 0.000 1.401 284 I HN -0.087 nan 8.210 nan 0.000 0.491 285 T N 2.228 116.659 114.554 -0.205 0.000 2.936 285 T HA 0.392 4.743 4.350 0.001 0.000 0.282 285 T C 0.053 174.727 174.700 -0.043 0.000 1.003 285 T CA -0.944 61.110 62.100 -0.077 0.000 1.005 285 T CB 1.583 70.430 68.868 -0.036 0.000 1.097 285 T HN 0.396 nan 8.240 nan 0.000 0.532 286 Q N 0.161 120.012 119.800 0.085 0.000 2.631 286 Q HA 0.176 4.517 4.340 0.001 0.000 0.210 286 Q C 0.821 176.889 176.000 0.113 0.000 1.094 286 Q CA 0.265 56.170 55.803 0.171 0.000 1.055 286 Q CB 0.440 29.266 28.738 0.147 0.000 1.261 286 Q HN 1.087 nan 8.270 nan 0.000 0.615 287 E N -0.208 120.081 120.200 0.148 0.000 5.086 287 E HA -0.281 4.069 4.350 0.001 0.000 0.187 287 E C 0.992 177.663 176.600 0.118 0.000 1.056 287 E CA 2.345 58.816 56.400 0.119 0.000 2.105 287 E CB -1.010 28.737 29.700 0.078 0.000 1.787 287 E HN 0.737 nan 8.360 nan 0.000 0.445 288 E N -1.342 118.900 120.200 0.070 0.000 2.112 288 E HA -0.062 4.289 4.350 0.001 0.000 0.190 288 E C 1.811 178.495 176.600 0.141 0.000 0.979 288 E CA 1.097 57.511 56.400 0.024 0.000 0.814 288 E CB -0.142 29.478 29.700 -0.134 0.000 0.762 288 E HN 0.530 nan 8.360 nan 0.000 0.460 289 Y N 0.971 121.382 120.300 0.185 0.000 2.286 289 Y HA -0.126 4.424 4.550 0.001 0.000 0.293 289 Y C 2.269 178.364 175.900 0.325 0.000 1.124 289 Y CA 0.220 58.511 58.100 0.318 0.000 1.178 289 Y CB 0.158 38.786 38.460 0.279 0.000 1.010 289 Y HN 0.042 nan 8.280 nan 0.000 0.536 290 N N 0.496 119.416 118.700 0.367 0.000 2.058 290 N HA -0.189 4.552 4.740 0.001 0.000 0.191 290 N C 2.006 177.642 175.510 0.211 0.000 1.037 290 N CA 1.443 54.641 53.050 0.246 0.000 0.848 290 N CB -0.874 37.719 38.487 0.176 0.000 1.021 290 N HN 0.335 nan 8.380 nan 0.000 0.422 291 A N 0.866 123.797 122.820 0.186 0.000 1.892 291 A HA -0.172 4.148 4.320 0.001 0.000 0.218 291 A C 2.158 179.823 177.584 0.135 0.000 1.188 291 A CA 1.307 53.425 52.037 0.136 0.000 0.631 291 A CB -1.147 17.927 19.000 0.124 0.000 0.822 291 A HN 0.307 nan 8.150 nan 0.000 0.447 292 F N -0.948 119.057 119.950 0.091 0.000 2.202 292 F HA -0.195 4.332 4.527 0.001 0.000 0.301 292 F C 2.062 177.851 175.800 -0.019 0.000 1.082 292 F CA 1.790 59.848 58.000 0.096 0.000 1.313 292 F CB -0.415 38.721 39.000 0.228 0.000 1.024 292 F HN 0.419 nan 8.300 nan 0.000 0.495 293 Y N 1.429 121.570 120.300 -0.264 0.000 2.163 293 Y HA -0.152 4.399 4.550 0.001 0.000 0.288 293 Y C 2.226 177.883 175.900 -0.405 0.000 1.136 293 Y CA 1.787 59.475 58.100 -0.686 0.000 1.147 293 Y CB -0.531 37.451 38.460 -0.796 0.000 0.987 293 Y HN -0.143 nan 8.280 nan 0.000 0.509 294 K N 0.052 120.251 120.400 -0.336 0.000 2.063 294 K HA -0.190 4.131 4.320 0.001 0.000 0.208 294 K C 2.366 178.772 176.600 -0.323 0.000 1.048 294 K CA 1.461 57.556 56.287 -0.320 0.000 0.928 294 K CB -1.225 31.223 32.500 -0.086 0.000 0.713 294 K HN 0.417 nan 8.250 nan 0.000 0.442 295 S N 0.521 116.046 115.700 -0.292 0.000 2.528 295 S HA -0.076 4.395 4.470 0.001 0.000 0.244 295 S C 1.548 175.945 174.600 -0.340 0.000 0.982 295 S CA 0.756 58.789 58.200 -0.277 0.000 0.953 295 S CB -0.182 62.858 63.200 -0.267 0.000 0.754 295 S HN 0.350 nan 8.310 nan 0.000 0.529 296 I N 0.329 120.636 120.570 -0.439 0.000 4.670 296 I HA 0.109 4.280 4.170 0.001 0.000 0.339 296 I C 1.398 177.328 176.117 -0.312 0.000 1.310 296 I CA 0.536 61.628 61.300 -0.345 0.000 1.288 296 I CB 0.498 38.282 38.000 -0.361 0.000 1.427 296 I HN 0.340 nan 8.210 nan 0.000 0.494 297 S N -0.590 114.823 115.700 -0.477 0.000 2.524 297 S HA 0.129 4.600 4.470 0.001 0.000 0.215 297 S C 0.844 175.315 174.600 -0.216 0.000 0.986 297 S CA -0.163 57.779 58.200 -0.430 0.000 0.911 297 S CB -0.015 62.597 63.200 -0.980 0.000 0.805 297 S HN 0.395 nan 8.310 nan 0.000 0.501 298 N N 1.806 120.409 118.700 -0.163 0.000 2.741 298 N HA -0.146 4.595 4.740 0.001 0.000 0.250 298 N C -1.010 174.541 175.510 0.069 0.000 1.115 298 N CA 1.539 54.581 53.050 -0.013 0.000 0.724 298 N CB -1.369 37.158 38.487 0.066 0.000 1.090 298 N HN 0.672 nan 8.380 nan 0.000 0.558 299 D N -0.385 119.973 120.400 -0.070 0.000 2.481 299 D HA 0.309 4.949 4.640 0.001 0.000 0.244 299 D C 1.305 177.620 176.300 0.025 0.000 1.057 299 D CA -0.730 53.266 54.000 -0.007 0.000 0.848 299 D CB 0.652 41.380 40.800 -0.121 0.000 1.388 299 D HN 0.199 nan 8.370 nan 0.000 0.475 300 W N 2.637 123.965 121.300 0.046 0.000 2.640 300 W HA 0.221 4.882 4.660 0.001 0.000 0.268 300 W C 0.001 176.575 176.519 0.091 0.000 1.263 300 W CA -0.203 57.172 57.345 0.049 0.000 1.344 300 W CB -0.514 28.977 29.460 0.053 0.000 1.093 300 W HN 0.244 nan 8.180 nan 0.000 0.603 301 E N 2.014 121.812 120.200 -0.669 0.000 2.374 301 E HA 0.030 4.381 4.350 0.001 0.000 0.260 301 E C -0.335 176.216 176.600 -0.082 0.000 1.101 301 E CA -0.532 55.529 56.400 -0.564 0.000 0.907 301 E CB 0.883 30.046 29.700 -0.895 0.000 1.014 301 E HN -0.166 nan 8.360 nan 0.000 0.427 302 D N 2.534 122.908 120.400 -0.043 0.000 2.362 302 D HA 0.100 4.740 4.640 0.001 0.000 0.242 302 D C -2.023 174.209 176.300 -0.113 0.000 1.132 302 D CA -1.213 52.803 54.000 0.026 0.000 0.907 302 D CB 0.257 41.078 40.800 0.034 0.000 1.195 302 D HN 0.188 nan 8.370 nan 0.000 0.429 303 P HA 0.015 nan 4.420 nan 0.000 0.272 303 P C 0.873 178.100 177.300 -0.120 0.000 1.223 303 P CA -0.327 62.453 63.100 -0.533 0.000 0.784 303 P CB 1.245 32.549 31.700 -0.659 0.000 0.923 304 L N 1.674 122.894 121.223 -0.005 0.000 2.072 304 L HA -0.009 4.332 4.340 0.001 0.000 0.205 304 L C 0.456 177.440 176.870 0.190 0.000 1.079 304 L CA 1.552 56.464 54.840 0.120 0.000 0.752 304 L CB -0.087 42.103 42.059 0.218 0.000 0.906 304 L HN 0.379 nan 8.230 nan 0.000 0.436 305 Y N -1.623 118.691 120.300 0.023 0.000 2.544 305 Y HA 0.475 5.026 4.550 0.001 0.000 0.342 305 Y C -1.235 174.630 175.900 -0.058 0.000 1.062 305 Y CA -1.247 56.847 58.100 -0.009 0.000 1.023 305 Y CB 1.758 40.211 38.460 -0.011 0.000 1.308 305 Y HN -0.329 nan 8.280 nan 0.000 0.457 306 V N 5.986 125.377 119.914 -0.873 0.000 2.483 306 V HA 0.626 4.747 4.120 0.001 0.000 0.297 306 V C -1.664 173.855 176.094 -0.958 0.000 1.027 306 V CA -0.619 61.175 62.300 -0.842 0.000 0.855 306 V CB 1.407 32.731 31.823 -0.831 0.000 0.995 306 V HN 0.724 nan 8.190 nan 0.000 0.424 307 K N 5.503 125.554 120.400 -0.582 0.000 2.414 307 K HA 0.432 4.752 4.320 0.001 0.000 0.251 307 K C -0.787 175.753 176.600 -0.101 0.000 1.037 307 K CA -0.239 55.915 56.287 -0.222 0.000 0.980 307 K CB 0.263 32.783 32.500 0.033 0.000 1.280 307 K HN 0.931 nan 8.250 nan 0.000 0.451 308 H N 4.943 123.882 119.070 -0.220 0.000 2.504 308 H HA 0.496 5.053 4.556 0.001 0.000 0.322 308 H C -1.016 174.340 175.328 0.046 0.000 1.055 308 H CA -0.920 55.037 56.048 -0.152 0.000 1.231 308 H CB 0.474 30.154 29.762 -0.137 0.000 1.417 308 H HN 0.528 nan 8.280 nan 0.000 0.472 309 F N 1.806 121.815 119.950 0.097 0.000 2.745 309 F HA 0.568 5.096 4.527 0.001 0.000 0.316 309 F C -1.640 174.107 175.800 -0.088 0.000 1.155 309 F CA -1.029 56.926 58.000 -0.075 0.000 0.937 309 F CB 1.308 40.251 39.000 -0.095 0.000 1.361 309 F HN 0.392 nan 8.300 nan 0.000 0.472 310 S N 0.547 116.271 115.700 0.039 0.000 2.549 310 S HA 0.872 5.342 4.470 0.001 0.000 0.280 310 S C -1.779 172.748 174.600 -0.123 0.000 1.109 310 S CA -0.713 57.399 58.200 -0.147 0.000 0.905 310 S CB 1.637 64.766 63.200 -0.118 0.000 1.081 310 S HN 0.845 nan 8.310 nan 0.000 0.477 311 V N 1.997 121.682 119.914 -0.380 0.000 2.604 311 V HA 0.637 4.757 4.120 0.001 0.000 0.305 311 V C -0.403 175.570 176.094 -0.203 0.000 1.043 311 V CA -0.533 61.567 62.300 -0.333 0.000 0.888 311 V CB 1.591 33.038 31.823 -0.625 0.000 0.995 311 V HN 1.026 nan 8.190 nan 0.000 0.429 312 E N 1.688 121.829 120.200 -0.098 0.000 2.392 312 E HA 0.815 5.166 4.350 0.001 0.000 0.269 312 E C 0.166 176.756 176.600 -0.017 0.000 0.924 312 E CA -0.185 56.188 56.400 -0.045 0.000 0.784 312 E CB 2.765 32.441 29.700 -0.040 0.000 1.292 312 E HN 0.981 nan 8.360 nan 0.000 0.447 313 G N 0.734 109.535 108.800 0.001 0.000 2.253 313 G HA2 -0.242 3.719 3.960 0.001 0.000 0.190 313 G HA3 -0.242 3.719 3.960 0.001 0.000 0.190 313 G C 0.425 175.339 174.900 0.024 0.000 1.274 313 G CA -0.033 45.072 45.100 0.010 0.000 1.275 313 G HN 0.442 nan 8.290 nan 0.000 0.518 314 Q N -0.622 119.196 119.800 0.030 0.000 2.096 314 Q HA 0.190 4.531 4.340 0.001 0.000 0.204 314 Q C 1.262 177.294 176.000 0.054 0.000 0.982 314 Q CA 1.884 57.709 55.803 0.036 0.000 0.850 314 Q CB -0.130 28.629 28.738 0.035 0.000 0.901 314 Q HN 0.680 nan 8.270 nan 0.000 0.422 315 L N -0.015 121.255 121.223 0.079 0.000 2.342 315 L HA 0.423 4.763 4.340 0.001 0.000 0.271 315 L C -1.340 175.615 176.870 0.141 0.000 1.008 315 L CA -0.346 54.569 54.840 0.125 0.000 0.818 315 L CB 2.043 44.209 42.059 0.178 0.000 1.296 315 L HN -0.035 nan 8.230 nan 0.000 0.427 316 E N 4.579 124.877 120.200 0.164 0.000 2.234 316 E HA 0.633 4.984 4.350 0.001 0.000 0.266 316 E C -1.745 175.006 176.600 0.252 0.000 0.877 316 E CA -0.448 56.025 56.400 0.122 0.000 0.758 316 E CB 2.257 31.998 29.700 0.068 0.000 1.170 316 E HN 0.480 nan 8.360 nan 0.000 0.415 317 F N -0.546 119.419 119.950 0.025 0.000 2.746 317 F HA 0.533 5.060 4.527 0.001 0.000 0.311 317 F C -1.619 174.163 175.800 -0.030 0.000 1.135 317 F CA -1.096 56.907 58.000 0.004 0.000 0.954 317 F CB 1.080 40.075 39.000 -0.008 0.000 1.276 317 F HN 0.202 nan 8.300 nan 0.000 0.440 318 R N 1.842 122.427 120.500 0.142 0.000 2.873 318 R HA 0.980 5.321 4.340 0.001 0.000 0.264 318 R C -1.290 174.956 176.300 -0.090 0.000 1.026 318 R CA -1.318 54.757 56.100 -0.042 0.000 1.002 318 R CB 2.097 32.475 30.300 0.129 0.000 1.174 318 R HN 1.106 nan 8.270 nan 0.000 0.488 319 A N 1.664 124.261 122.820 -0.372 0.000 2.594 319 A HA 0.578 4.899 4.320 0.001 0.000 0.296 319 A C -1.328 176.003 177.584 -0.421 0.000 1.061 319 A CA -0.666 51.104 52.037 -0.446 0.000 0.689 319 A CB 1.384 20.070 19.000 -0.524 0.000 1.280 319 A HN 0.607 nan 8.150 nan 0.000 0.406 320 I N 2.393 122.766 120.570 -0.329 0.000 2.439 320 I HA 0.424 4.595 4.170 0.001 0.000 0.285 320 I C -0.972 174.940 176.117 -0.342 0.000 1.021 320 I CA -0.305 60.755 61.300 -0.400 0.000 1.091 320 I CB 1.530 39.293 38.000 -0.394 0.000 1.242 320 I HN 0.503 nan 8.210 nan 0.000 0.439 321 L N 5.741 126.708 121.223 -0.427 0.000 2.341 321 L HA 0.649 4.990 4.340 0.001 0.000 0.267 321 L C -1.163 175.389 176.870 -0.530 0.000 1.009 321 L CA -0.710 53.973 54.840 -0.262 0.000 0.819 321 L CB 2.093 44.111 42.059 -0.068 0.000 1.323 321 L HN 0.354 nan 8.230 nan 0.000 0.425 322 F N 1.484 121.438 119.950 0.008 0.000 2.563 322 F HA 0.556 5.083 4.527 0.001 0.000 0.316 322 F C -0.386 175.418 175.800 0.007 0.000 1.076 322 F CA -0.674 57.301 58.000 -0.041 0.000 0.921 322 F CB 2.058 41.021 39.000 -0.062 0.000 1.209 322 F HN 0.089 nan 8.300 nan 0.000 0.462 323 I N 4.063 124.768 120.570 0.225 0.000 2.355 323 I HA 0.420 4.591 4.170 0.001 0.000 0.288 323 I C -2.405 173.862 176.117 0.250 0.000 0.999 323 I CA -2.774 58.698 61.300 0.286 0.000 1.163 323 I CB 1.364 39.603 38.000 0.399 0.000 1.316 323 I HN 0.231 nan 8.210 nan 0.000 0.454 324 P HA 0.184 nan 4.420 nan 0.000 0.272 324 P C 0.244 177.743 177.300 0.332 0.000 1.223 324 P CA -0.350 62.920 63.100 0.285 0.000 0.784 324 P CB 0.732 32.672 31.700 0.399 0.000 0.923 325 K N 0.612 121.102 120.400 0.149 0.000 2.365 325 K HA -0.034 4.287 4.320 0.001 0.000 0.199 325 K C 0.896 177.525 176.600 0.049 0.000 1.045 325 K CA 0.971 57.320 56.287 0.105 0.000 0.962 325 K CB 0.126 32.622 32.500 -0.007 0.000 0.759 325 K HN 0.340 nan 8.250 nan 0.000 0.469 326 R N -0.410 120.106 120.500 0.028 0.000 2.626 326 R HA 0.344 4.685 4.340 0.001 0.000 0.274 326 R C -1.736 174.476 176.300 -0.147 0.000 1.031 326 R CA -0.495 55.521 56.100 -0.141 0.000 0.898 326 R CB 1.705 31.934 30.300 -0.118 0.000 1.222 326 R HN 0.006 nan 8.270 nan 0.000 0.455 327 A N 5.323 127.867 122.820 -0.460 0.000 2.491 327 A HA 0.277 4.598 4.320 0.001 0.000 0.261 327 A C -1.872 175.584 177.584 -0.214 0.000 1.101 327 A CA -0.882 50.951 52.037 -0.340 0.000 0.772 327 A CB -0.338 18.322 19.000 -0.568 0.000 1.043 327 A HN 0.536 nan 8.150 nan 0.000 0.501 328 P HA 0.054 nan 4.420 nan 0.000 0.269 328 P C 0.525 177.553 177.300 -0.453 0.000 1.217 328 P CA -0.171 62.581 63.100 -0.579 0.000 0.783 328 P CB 0.227 31.658 31.700 -0.448 0.000 0.898 329 F N -0.155 119.840 119.950 0.075 0.000 2.043 329 F HA -0.169 4.359 4.527 0.001 0.000 0.297 329 F C 1.076 176.919 175.800 0.072 0.000 1.121 329 F CA 1.010 59.048 58.000 0.063 0.000 1.199 329 F CB -2.424 36.616 39.000 0.067 0.000 0.968 329 F HN 0.245 nan 8.300 nan 0.000 0.478 330 D N 0.321 120.999 120.400 0.465 0.000 2.755 330 D HA -0.184 4.456 4.640 0.001 0.000 0.227 330 D C 0.038 176.481 176.300 0.239 0.000 1.211 330 D CA 0.527 54.712 54.000 0.307 0.000 0.663 330 D CB -1.066 39.848 40.800 0.189 0.000 0.983 330 D HN 0.410 nan 8.370 nan 0.000 0.407 331 L N 0.235 121.614 121.223 0.259 0.000 3.110 331 L HA 0.215 4.556 4.340 0.001 0.000 0.266 331 L C 1.002 177.994 176.870 0.204 0.000 1.257 331 L CA -0.490 54.461 54.840 0.183 0.000 1.038 331 L CB 0.081 42.231 42.059 0.152 0.000 1.395 331 L HN 0.202 nan 8.230 nan 0.000 0.566 332 F N 0.598 120.588 119.950 0.066 0.000 2.317 332 F HA 0.197 4.725 4.527 0.001 0.000 0.290 332 F C 1.241 177.062 175.800 0.034 0.000 1.075 332 F CA 0.521 58.544 58.000 0.039 0.000 1.380 332 F CB 0.558 39.580 39.000 0.036 0.000 1.093 332 F HN 0.034 nan 8.300 nan 0.000 0.524 333 E N -1.326 118.874 120.200 0.000 0.000 2.396 333 E HA 0.231 4.582 4.350 0.001 0.000 0.251 333 E C 0.973 177.554 176.600 -0.031 0.000 0.949 333 E CA 0.279 56.619 56.400 -0.100 0.000 0.834 333 E CB 1.494 31.189 29.700 -0.008 0.000 1.309 333 E HN 0.009 nan 8.360 nan 0.000 0.405 334 S N 0.185 115.864 115.700 -0.035 0.000 2.357 334 S HA -0.120 4.351 4.470 0.001 0.000 0.221 334 S C 1.171 175.783 174.600 0.020 0.000 1.031 334 S CA 0.781 58.975 58.200 -0.011 0.000 0.982 334 S CB -0.421 62.769 63.200 -0.018 0.000 0.853 334 S HN 0.473 nan 8.310 nan 0.000 0.458 335 K N 1.281 121.699 120.400 0.030 0.000 2.948 335 K HA 0.371 4.692 4.320 0.001 0.000 0.323 335 K C 1.034 177.677 176.600 0.071 0.000 1.015 335 K CA -0.548 55.769 56.287 0.050 0.000 1.117 335 K CB 0.191 32.721 32.500 0.050 0.000 1.264 335 K HN 0.216 nan 8.250 nan 0.000 0.486 336 K N -1.171 119.279 120.400 0.084 0.000 3.130 336 K HA 0.025 4.346 4.320 0.001 0.000 0.201 336 K C -0.291 176.371 176.600 0.102 0.000 1.858 336 K CA -0.342 56.007 56.287 0.103 0.000 1.442 336 K CB 0.518 33.083 32.500 0.108 0.000 2.171 336 K HN 0.322 nan 8.250 nan 0.000 0.617 337 K N 3.116 123.570 120.400 0.090 0.000 2.166 337 K HA -0.070 4.251 4.320 0.001 0.000 0.258 337 K C -0.852 175.784 176.600 0.061 0.000 1.207 337 K CA 0.949 57.280 56.287 0.073 0.000 1.227 337 K CB -0.185 32.352 32.500 0.061 0.000 0.872 337 K HN 0.159 nan 8.250 nan 0.000 0.426 338 K N 3.556 123.995 120.400 0.065 0.000 3.271 338 K HA 0.058 4.378 4.320 0.001 0.000 0.192 338 K C -0.236 176.391 176.600 0.045 0.000 1.108 338 K CA -0.329 55.993 56.287 0.058 0.000 0.902 338 K CB 0.255 32.804 32.500 0.081 0.000 0.889 338 K HN 0.468 nan 8.250 nan 0.000 0.520 339 N N 2.314 121.027 118.700 0.022 0.000 2.394 339 N HA -0.081 4.659 4.740 0.001 0.000 0.277 339 N C -0.551 174.963 175.510 0.007 0.000 1.346 339 N CA 0.461 53.512 53.050 0.001 0.000 0.910 339 N CB 0.430 38.893 38.487 -0.039 0.000 1.201 339 N HN 0.280 nan 8.380 nan 0.000 0.488 340 N N 4.240 122.954 118.700 0.023 0.000 2.802 340 N HA 0.189 4.930 4.740 0.001 0.000 0.288 340 N C -0.169 175.362 175.510 0.036 0.000 1.268 340 N CA -0.179 52.890 53.050 0.031 0.000 1.035 340 N CB 0.089 38.597 38.487 0.035 0.000 1.353 340 N HN 0.442 nan 8.380 nan 0.000 0.522 341 I N 0.762 121.341 120.570 0.015 0.000 2.396 341 I HA 0.033 4.204 4.170 0.001 0.000 0.289 341 I C 0.386 176.516 176.117 0.022 0.000 1.056 341 I CA -0.546 60.766 61.300 0.020 0.000 1.365 341 I CB 0.707 38.694 38.000 -0.023 0.000 1.407 341 I HN 0.113 nan 8.210 nan 0.000 0.509 342 K N 6.468 126.922 120.400 0.090 0.000 2.379 342 K HA 0.182 4.502 4.320 0.001 0.000 0.284 342 K C -0.624 175.961 176.600 -0.026 0.000 1.044 342 K CA -0.495 55.873 56.287 0.135 0.000 0.974 342 K CB 0.775 33.514 32.500 0.399 0.000 0.962 342 K HN 0.277 nan 8.250 nan 0.000 0.474 343 L N 5.256 126.302 121.223 -0.294 0.000 2.262 343 L HA 0.305 4.646 4.340 0.001 0.000 0.288 343 L C -1.445 175.142 176.870 -0.472 0.000 1.035 343 L CA -0.272 54.379 54.840 -0.314 0.000 0.820 343 L CB 0.021 41.889 42.059 -0.318 0.000 1.204 343 L HN 0.422 nan 8.230 nan 0.000 0.424 344 Y N 3.289 123.450 120.300 -0.232 0.000 2.487 344 Y HA 0.647 5.197 4.550 0.001 0.000 0.337 344 Y C -0.206 175.649 175.900 -0.075 0.000 1.076 344 Y CA -0.734 57.297 58.100 -0.115 0.000 1.115 344 Y CB 2.199 40.662 38.460 0.005 0.000 1.235 344 Y HN 0.290 nan 8.280 nan 0.000 0.468 345 V N 4.716 124.708 119.914 0.131 0.000 2.385 345 V HA 0.455 4.576 4.120 0.001 0.000 0.277 345 V C -0.571 175.604 176.094 0.135 0.000 1.012 345 V CA -0.772 61.580 62.300 0.087 0.000 0.832 345 V CB 0.154 31.984 31.823 0.012 0.000 1.028 345 V HN 0.898 nan 8.190 nan 0.000 0.436 346 R N 5.259 125.858 120.500 0.164 0.000 3.246 346 R HA -0.154 4.187 4.340 0.001 0.000 0.260 346 R C 0.861 177.280 176.300 0.199 0.000 1.034 346 R CA 0.660 56.854 56.100 0.156 0.000 0.691 346 R CB -1.271 29.092 30.300 0.104 0.000 1.186 346 R HN 0.959 nan 8.270 nan 0.000 0.416 347 R N -3.439 117.242 120.500 0.301 0.000 3.922 347 R HA -0.198 4.143 4.340 0.001 0.000 0.447 347 R C 0.323 176.905 176.300 0.469 0.000 1.035 347 R CA 1.622 57.940 56.100 0.363 0.000 1.289 347 R CB -1.869 28.544 30.300 0.189 0.000 1.906 347 R HN 0.347 nan 8.270 nan 0.000 0.540 348 V N -1.192 118.962 119.914 0.399 0.000 2.370 348 V HA 0.548 4.669 4.120 0.001 0.000 0.283 348 V C 0.430 176.689 176.094 0.274 0.000 1.023 348 V CA -1.045 61.458 62.300 0.338 0.000 0.857 348 V CB 1.161 33.089 31.823 0.176 0.000 0.985 348 V HN 0.104 nan 8.190 nan 0.000 0.443 349 F N 5.404 125.379 119.950 0.042 0.000 2.628 349 F HA 0.271 4.799 4.527 0.001 0.000 0.362 349 F C 0.914 176.555 175.800 -0.266 0.000 1.148 349 F CA 0.332 58.031 58.000 -0.503 0.000 1.352 349 F CB 0.647 39.407 39.000 -0.400 0.000 1.081 349 F HN 0.476 nan 8.300 nan 0.000 0.605 350 I N 1.399 121.179 120.570 -1.317 0.000 3.990 350 I HA 0.128 4.299 4.170 0.001 0.000 0.275 350 I C 0.406 175.956 176.117 -0.944 0.000 1.157 350 I CA 0.906 61.736 61.300 -0.783 0.000 1.338 350 I CB 0.043 37.756 38.000 -0.479 0.000 1.588 350 I HN 0.628 nan 8.210 nan 0.000 0.441 351 T N 1.015 114.763 114.554 -1.342 0.000 2.907 351 T HA 0.169 4.520 4.350 0.001 0.000 0.344 351 T C -1.416 173.011 174.700 -0.454 0.000 1.675 351 T CA -0.430 61.258 62.100 -0.687 0.000 1.076 351 T CB 1.391 70.079 68.868 -0.301 0.000 1.483 351 T HN 0.312 nan 8.240 nan 0.000 0.487 352 D N 1.753 122.165 120.400 0.020 0.000 2.462 352 D HA 0.163 4.803 4.640 0.001 0.000 0.221 352 D C 0.426 176.741 176.300 0.025 0.000 1.173 352 D CA -0.175 53.880 54.000 0.092 0.000 0.831 352 D CB 0.491 41.435 40.800 0.240 0.000 1.001 352 D HN 0.703 nan 8.370 nan 0.000 0.499 353 E N 0.738 120.925 120.200 -0.020 0.000 3.575 353 E HA 0.397 4.748 4.350 0.001 0.000 0.201 353 E C -0.428 176.142 176.600 -0.050 0.000 0.999 353 E CA -0.441 55.948 56.400 -0.018 0.000 1.315 353 E CB 0.676 30.378 29.700 0.003 0.000 1.146 353 E HN 0.254 nan 8.360 nan 0.000 0.453 354 A N 1.036 123.808 122.820 -0.080 0.000 2.386 354 A HA 0.300 4.620 4.320 0.001 0.000 0.246 354 A C 0.134 177.678 177.584 -0.068 0.000 1.089 354 A CA -0.063 51.917 52.037 -0.094 0.000 0.790 354 A CB 0.640 19.565 19.000 -0.126 0.000 1.042 354 A HN 0.385 nan 8.150 nan 0.000 0.497 355 E N -0.232 119.929 120.200 -0.066 0.000 2.266 355 E HA 0.432 4.782 4.350 0.001 0.000 0.268 355 E C -0.808 175.760 176.600 -0.054 0.000 0.879 355 E CA -0.130 56.241 56.400 -0.049 0.000 0.762 355 E CB 0.868 30.547 29.700 -0.035 0.000 1.199 355 E HN 0.605 nan 8.360 nan 0.000 0.422 356 D N 2.651 123.024 120.400 -0.045 0.000 3.012 356 D HA -0.231 4.410 4.640 0.001 0.000 0.222 356 D C 0.870 177.131 176.300 -0.064 0.000 1.167 356 D CA 0.919 54.893 54.000 -0.043 0.000 0.854 356 D CB -1.067 39.714 40.800 -0.032 0.000 1.107 356 D HN 0.430 nan 8.370 nan 0.000 0.421 357 L N 0.116 121.289 121.223 -0.083 0.000 2.209 357 L HA 0.308 4.648 4.340 0.001 0.000 0.207 357 L C 0.785 177.590 176.870 -0.109 0.000 1.094 357 L CA 1.180 55.955 54.840 -0.109 0.000 0.790 357 L CB 0.424 42.410 42.059 -0.122 0.000 0.932 357 L HN 0.302 nan 8.230 nan 0.000 0.447 358 I N -0.075 120.428 120.570 -0.112 0.000 2.775 358 I HA 0.392 4.562 4.170 0.001 0.000 0.295 358 I C -2.514 173.503 176.117 -0.167 0.000 1.287 358 I CA -2.184 59.024 61.300 -0.153 0.000 1.029 358 I CB 2.011 39.898 38.000 -0.187 0.000 1.282 358 I HN -0.138 nan 8.210 nan 0.000 0.426 359 P HA 0.015 nan 4.420 nan 0.000 0.267 359 P C 0.110 177.267 177.300 -0.238 0.000 1.200 359 P CA 0.258 63.234 63.100 -0.207 0.000 0.772 359 P CB 0.787 32.327 31.700 -0.266 0.000 0.855 360 E N 2.403 122.584 120.200 -0.032 0.000 2.085 360 E HA -0.173 4.178 4.350 0.001 0.000 0.194 360 E C 1.528 178.189 176.600 0.102 0.000 0.994 360 E CA 1.275 57.703 56.400 0.047 0.000 0.801 360 E CB -0.246 29.531 29.700 0.127 0.000 0.743 360 E HN 0.623 nan 8.360 nan 0.000 0.453 361 W N -0.123 121.248 121.300 0.119 0.000 2.611 361 W HA -0.040 4.620 4.660 0.001 0.000 0.251 361 W C 0.738 177.421 176.519 0.274 0.000 1.265 361 W CA 0.266 57.718 57.345 0.179 0.000 1.295 361 W CB -0.496 29.064 29.460 0.166 0.000 1.129 361 W HN 0.051 nan 8.180 nan 0.000 0.630 362 L N 2.129 123.112 121.223 -0.400 0.000 2.728 362 L HA 0.010 4.351 4.340 0.001 0.000 0.238 362 L C 2.574 179.128 176.870 -0.528 0.000 1.143 362 L CA 0.526 55.015 54.840 -0.586 0.000 0.937 362 L CB -0.247 41.264 42.059 -0.914 0.000 1.225 362 L HN -0.090 nan 8.230 nan 0.000 0.507 363 S N 0.759 116.357 115.700 -0.170 0.000 2.440 363 S HA -0.255 4.216 4.470 0.001 0.000 0.240 363 S C 1.787 176.351 174.600 -0.059 0.000 1.014 363 S CA 1.247 59.395 58.200 -0.086 0.000 0.980 363 S CB -0.818 62.406 63.200 0.041 0.000 0.775 363 S HN 0.584 nan 8.310 nan 0.000 0.499 364 F N 1.742 121.671 119.950 -0.035 0.000 2.546 364 F HA 0.374 4.901 4.527 0.001 0.000 0.298 364 F C 0.557 176.330 175.800 -0.044 0.000 1.120 364 F CA -0.743 57.238 58.000 -0.031 0.000 1.456 364 F CB -1.137 37.807 39.000 -0.094 0.000 1.088 364 F HN -0.048 nan 8.300 nan 0.000 0.572 365 V N 3.017 122.565 119.914 -0.609 0.000 2.637 365 V HA 0.133 4.253 4.120 0.001 0.000 0.296 365 V C 0.327 176.390 176.094 -0.051 0.000 1.046 365 V CA -0.562 61.533 62.300 -0.342 0.000 1.066 365 V CB 0.789 32.360 31.823 -0.420 0.000 0.968 365 V HN 0.142 nan 8.190 nan 0.000 0.483 366 K N 2.589 123.066 120.400 0.127 0.000 2.281 366 K HA 0.882 5.203 4.320 0.001 0.000 0.242 366 K C 0.235 177.043 176.600 0.345 0.000 0.971 366 K CA 0.041 56.460 56.287 0.221 0.000 0.834 366 K CB 2.158 34.846 32.500 0.314 0.000 1.181 366 K HN 0.992 nan 8.250 nan 0.000 0.435 367 G N -0.719 108.269 108.800 0.313 0.000 2.302 367 G HA2 0.157 4.117 3.960 0.001 0.000 0.264 367 G HA3 0.157 4.117 3.960 0.001 0.000 0.264 367 G C -1.613 173.406 174.900 0.197 0.000 1.335 367 G CA -0.295 45.036 45.100 0.385 0.000 0.982 367 G HN 0.633 nan 8.290 nan 0.000 0.473 368 V N -2.911 117.056 119.914 0.089 0.000 2.841 368 V HA 0.888 5.009 4.120 0.001 0.000 0.310 368 V C -0.560 175.375 176.094 -0.264 0.000 1.090 368 V CA -1.034 61.194 62.300 -0.120 0.000 0.930 368 V CB 1.623 33.198 31.823 -0.412 0.000 1.014 368 V HN 1.320 nan 8.190 nan 0.000 0.425 369 V N 3.141 122.925 119.914 -0.218 0.000 2.443 369 V HA 0.531 4.652 4.120 0.001 0.000 0.293 369 V C -1.025 174.967 176.094 -0.169 0.000 1.021 369 V CA -0.029 62.153 62.300 -0.197 0.000 0.848 369 V CB 1.474 33.184 31.823 -0.187 0.000 0.998 369 V HN 1.068 nan 8.190 nan 0.000 0.424 370 D N 3.248 123.558 120.400 -0.150 0.000 2.441 370 D HA 0.351 4.991 4.640 0.001 0.000 0.231 370 D C -0.143 176.237 176.300 0.134 0.000 1.073 370 D CA 0.194 54.196 54.000 0.004 0.000 0.850 370 D CB 1.789 42.609 40.800 0.033 0.000 1.062 370 D HN 0.487 nan 8.370 nan 0.000 0.524 371 S N 2.753 118.504 115.700 0.085 0.000 2.585 371 S HA 0.198 4.668 4.470 0.001 0.000 0.277 371 S C 1.121 175.789 174.600 0.114 0.000 1.241 371 S CA -0.474 57.787 58.200 0.101 0.000 1.041 371 S CB 1.614 64.796 63.200 -0.030 0.000 0.987 371 S HN 0.523 nan 8.310 nan 0.000 0.512 372 E N 2.792 123.069 120.200 0.129 0.000 2.086 372 E HA 0.010 4.361 4.350 0.001 0.000 0.190 372 E C -0.443 176.197 176.600 0.067 0.000 0.975 372 E CA 1.110 57.569 56.400 0.098 0.000 0.813 372 E CB 0.086 29.844 29.700 0.096 0.000 0.768 372 E HN 0.697 nan 8.360 nan 0.000 0.457 373 D N 1.043 121.477 120.400 0.057 0.000 2.185 373 D HA 0.118 4.759 4.640 0.001 0.000 0.247 373 D C -0.251 176.055 176.300 0.009 0.000 1.027 373 D CA -0.637 53.382 54.000 0.032 0.000 0.861 373 D CB 1.288 42.107 40.800 0.033 0.000 1.202 373 D HN 0.103 nan 8.370 nan 0.000 0.453 374 L N 3.275 124.498 121.223 0.001 0.000 2.660 374 L HA -0.011 4.330 4.340 0.001 0.000 0.272 374 L C -1.363 175.486 176.870 -0.035 0.000 1.194 374 L CA -0.308 54.520 54.840 -0.019 0.000 0.945 374 L CB 0.418 42.468 42.059 -0.015 0.000 1.212 374 L HN 0.129 nan 8.230 nan 0.000 0.490 375 P HA -0.032 nan 4.420 nan 0.000 0.234 375 P C -0.114 177.149 177.300 -0.063 0.000 1.162 375 P CA 0.153 63.206 63.100 -0.078 0.000 0.759 375 P CB 0.032 31.665 31.700 -0.113 0.000 0.813 376 L N -2.758 118.435 121.223 -0.050 0.000 0.653 376 L HA -0.308 4.032 4.340 0.001 0.000 0.357 376 L C 0.168 177.015 176.870 -0.038 0.000 1.005 376 L CA 0.724 55.541 54.840 -0.038 0.000 1.221 376 L CB -0.784 41.259 42.059 -0.028 0.000 0.046 376 L HN 0.228 nan 8.230 nan 0.000 0.116 386 N N 1.168 119.855 118.700 -0.021 0.000 4.088 386 N HA -0.176 4.565 4.740 0.001 0.000 0.318 386 N C 0.283 175.779 175.510 -0.022 0.000 2.184 386 N CA 1.163 54.199 53.050 -0.023 0.000 3.032 386 N CB 0.184 38.651 38.487 -0.033 0.000 0.280 386 N HN 0.447 nan 8.380 nan 0.000 0.793 387 K N 3.496 123.886 120.400 -0.016 0.000 2.031 387 K HA -0.019 4.301 4.320 0.001 0.000 0.205 387 K C 1.731 178.322 176.600 -0.016 0.000 1.049 387 K CA 1.544 57.824 56.287 -0.011 0.000 0.939 387 K CB -0.127 32.371 32.500 -0.004 0.000 0.717 387 K HN 0.679 nan 8.250 nan 0.000 0.438 388 I N 1.272 121.831 120.570 -0.019 0.000 2.248 388 I HA -0.319 3.852 4.170 0.001 0.000 0.248 388 I C 2.654 178.737 176.117 -0.056 0.000 1.107 388 I CA 1.174 62.459 61.300 -0.025 0.000 1.373 388 I CB -0.265 37.719 38.000 -0.027 0.000 1.055 388 I HN 0.307 nan 8.210 nan 0.000 0.418 389 M N 1.113 120.674 119.600 -0.066 0.000 2.159 389 M HA -0.184 4.297 4.480 0.001 0.000 0.263 389 M C 2.083 178.336 176.300 -0.077 0.000 1.063 389 M CA 1.855 57.099 55.300 -0.093 0.000 1.110 389 M CB -0.383 32.169 32.600 -0.081 0.000 1.374 389 M HN -0.014 nan 8.290 nan 0.000 0.411 390 K N -0.654 119.720 120.400 -0.044 0.000 2.097 390 K HA -0.104 4.217 4.320 0.001 0.000 0.206 390 K C 1.767 178.360 176.600 -0.012 0.000 1.049 390 K CA 1.774 58.046 56.287 -0.024 0.000 0.933 390 K CB -0.697 31.797 32.500 -0.009 0.000 0.717 390 K HN 0.496 nan 8.250 nan 0.000 0.442 391 V N -1.110 118.802 119.914 -0.003 0.000 2.809 391 V HA -0.092 4.028 4.120 0.001 0.000 0.256 391 V C 1.795 177.921 176.094 0.053 0.000 1.080 391 V CA 1.139 63.460 62.300 0.034 0.000 1.102 391 V CB -0.553 31.303 31.823 0.054 0.000 0.705 391 V HN 0.174 nan 8.190 nan 0.000 0.475 392 I N 0.214 120.754 120.570 -0.050 0.000 2.277 392 I HA -0.080 4.091 4.170 0.001 0.000 0.243 392 I C 2.900 178.976 176.117 -0.068 0.000 1.094 392 I CA 1.692 62.877 61.300 -0.191 0.000 1.393 392 I CB -0.424 37.286 38.000 -0.483 0.000 1.078 392 I HN 0.234 nan 8.210 nan 0.000 0.417 393 R N 1.540 121.998 120.500 -0.070 0.000 2.105 393 R HA -0.226 4.115 4.340 0.001 0.000 0.239 393 R C 2.283 178.584 176.300 0.001 0.000 1.135 393 R CA 1.679 57.753 56.100 -0.044 0.000 0.967 393 R CB -0.087 30.185 30.300 -0.046 0.000 0.861 393 R HN 0.226 nan 8.270 nan 0.000 0.442 394 K N 0.018 120.433 120.400 0.024 0.000 2.025 394 K HA -0.092 4.228 4.320 0.001 0.000 0.207 394 K C 1.871 178.499 176.600 0.047 0.000 1.049 394 K CA 1.514 57.824 56.287 0.038 0.000 0.933 394 K CB -0.056 32.468 32.500 0.041 0.000 0.714 394 K HN 0.285 nan 8.250 nan 0.000 0.438 395 N N 0.812 119.575 118.700 0.105 0.000 2.166 395 N HA -0.151 4.590 4.740 0.001 0.000 0.186 395 N C 1.944 177.486 175.510 0.053 0.000 1.019 395 N CA 1.211 54.334 53.050 0.121 0.000 0.856 395 N CB -0.095 38.600 38.487 0.347 0.000 0.993 395 N HN 0.209 nan 8.380 nan 0.000 0.426 396 I N 0.900 121.551 120.570 0.135 0.000 2.179 396 I HA -0.232 3.939 4.170 0.001 0.000 0.242 396 I C 2.230 178.303 176.117 -0.074 0.000 1.088 396 I CA 0.846 62.196 61.300 0.084 0.000 1.357 396 I CB -0.295 37.752 38.000 0.079 0.000 1.051 396 I HN -0.101 nan 8.210 nan 0.000 0.409 397 V N 1.123 121.002 119.914 -0.058 0.000 2.332 397 V HA -0.318 3.803 4.120 0.001 0.000 0.248 397 V C 2.574 178.629 176.094 -0.065 0.000 1.055 397 V CA 1.843 64.111 62.300 -0.054 0.000 1.038 397 V CB -0.848 30.995 31.823 0.034 0.000 0.651 397 V HN 0.433 nan 8.190 nan 0.000 0.450 398 K N 0.226 120.582 120.400 -0.073 0.000 2.097 398 K HA -0.205 4.115 4.320 0.001 0.000 0.206 398 K C 2.151 178.627 176.600 -0.208 0.000 1.049 398 K CA 1.446 57.672 56.287 -0.103 0.000 0.933 398 K CB -0.142 32.303 32.500 -0.091 0.000 0.717 398 K HN 0.304 nan 8.250 nan 0.000 0.442 399 K N 0.776 120.981 120.400 -0.325 0.000 2.103 399 K HA -0.003 4.317 4.320 0.001 0.000 0.204 399 K C 2.289 178.652 176.600 -0.395 0.000 1.052 399 K CA 0.648 56.645 56.287 -0.484 0.000 0.945 399 K CB -0.206 31.709 32.500 -0.974 0.000 0.722 399 K HN 0.215 nan 8.250 nan 0.000 0.443 400 L N 0.429 121.415 121.223 -0.394 0.000 2.109 400 L HA -0.057 4.284 4.340 0.001 0.000 0.207 400 L C 2.340 178.620 176.870 -0.982 0.000 1.086 400 L CA 0.720 55.174 54.840 -0.644 0.000 0.760 400 L CB -0.318 41.403 42.059 -0.563 0.000 0.910 400 L HN 0.049 nan 8.230 nan 0.000 0.437 401 I N -0.198 120.093 120.570 -0.464 0.000 2.226 401 I HA -0.294 3.877 4.170 0.001 0.000 0.245 401 I C 2.527 178.532 176.117 -0.186 0.000 1.100 401 I CA 1.268 62.471 61.300 -0.160 0.000 1.374 401 I CB -0.176 37.858 38.000 0.057 0.000 1.057 401 I HN 0.309 nan 8.210 nan 0.000 0.413 402 E N 0.910 120.975 120.200 -0.226 0.000 2.118 402 E HA -0.243 4.107 4.350 0.001 0.000 0.195 402 E C 2.248 178.716 176.600 -0.219 0.000 0.992 402 E CA 1.319 57.610 56.400 -0.181 0.000 0.804 402 E CB -0.011 29.572 29.700 -0.194 0.000 0.741 402 E HN 0.512 nan 8.360 nan 0.000 0.458 403 A N 0.085 122.700 122.820 -0.343 0.000 1.929 403 A HA -0.113 4.208 4.320 0.001 0.000 0.216 403 A C 1.732 179.064 177.584 -0.421 0.000 1.176 403 A CA 0.857 52.655 52.037 -0.399 0.000 0.628 403 A CB -0.537 18.292 19.000 -0.286 0.000 0.816 403 A HN 0.240 nan 8.150 nan 0.000 0.444 404 F N 1.103 120.927 119.950 -0.212 0.000 2.113 404 F HA -0.111 4.416 4.527 0.001 0.000 0.297 404 F C 2.148 177.869 175.800 -0.131 0.000 1.103 404 F CA 0.878 58.757 58.000 -0.201 0.000 1.248 404 F CB -1.135 37.891 39.000 0.044 0.000 0.999 404 F HN 0.216 nan 8.300 nan 0.000 0.475 405 N N 0.439 119.183 118.700 0.073 0.000 2.272 405 N HA -0.198 4.543 4.740 0.001 0.000 0.185 405 N C 1.852 177.306 175.510 -0.094 0.000 1.014 405 N CA 1.301 54.342 53.050 -0.014 0.000 0.870 405 N CB -0.370 38.104 38.487 -0.022 0.000 0.975 405 N HN 0.324 nan 8.380 nan 0.000 0.433 406 E N 1.223 121.326 120.200 -0.161 0.000 2.072 406 E HA 0.050 4.400 4.350 0.001 0.000 0.190 406 E C 1.922 178.394 176.600 -0.212 0.000 0.982 406 E CA 0.647 56.926 56.400 -0.203 0.000 0.803 406 E CB -0.231 29.289 29.700 -0.299 0.000 0.755 406 E HN 0.319 nan 8.360 nan 0.000 0.453 407 I N 0.446 120.849 120.570 -0.278 0.000 2.493 407 I HA -0.181 3.989 4.170 0.001 0.000 0.254 407 I C 2.132 178.297 176.117 0.080 0.000 1.160 407 I CA 0.851 62.073 61.300 -0.130 0.000 1.445 407 I CB -0.336 37.550 38.000 -0.191 0.000 1.086 407 I HN 0.161 nan 8.210 nan 0.000 0.433 408 A N 0.338 123.143 122.820 -0.024 0.000 2.121 408 A HA -0.170 4.151 4.320 0.001 0.000 0.218 408 A C 2.088 179.544 177.584 -0.214 0.000 1.154 408 A CA 1.129 52.957 52.037 -0.347 0.000 0.679 408 A CB -0.465 18.199 19.000 -0.561 0.000 0.795 408 A HN 0.412 nan 8.150 nan 0.000 0.458 409 E N -0.302 119.835 120.200 -0.105 0.000 2.268 409 E HA -0.130 4.220 4.350 0.001 0.000 0.195 409 E C -0.051 176.534 176.600 -0.025 0.000 0.995 409 E CA 0.765 57.126 56.400 -0.065 0.000 0.836 409 E CB 0.124 29.800 29.700 -0.041 0.000 0.763 409 E HN 0.471 nan 8.360 nan 0.000 0.491 410 D N -0.525 119.882 120.400 0.013 0.000 2.458 410 D HA 0.034 4.674 4.640 0.001 0.000 0.258 410 D C 0.737 177.098 176.300 0.102 0.000 1.134 410 D CA -0.137 53.895 54.000 0.054 0.000 0.915 410 D CB 0.705 41.550 40.800 0.075 0.000 1.028 410 D HN -0.053 nan 8.370 nan 0.000 0.508 411 S N 2.623 118.362 115.700 0.065 0.000 2.423 411 S HA -0.209 4.262 4.470 0.001 0.000 0.238 411 S C 1.354 176.055 174.600 0.168 0.000 1.028 411 S CA 0.833 59.096 58.200 0.106 0.000 1.000 411 S CB 0.046 63.270 63.200 0.040 0.000 0.797 411 S HN 0.399 nan 8.310 nan 0.000 0.487 412 E N 1.061 121.336 120.200 0.125 0.000 2.051 412 E HA -0.011 4.340 4.350 0.001 0.000 0.189 412 E C 2.210 178.891 176.600 0.134 0.000 0.979 412 E CA 1.005 57.472 56.400 0.113 0.000 0.803 412 E CB -0.541 29.208 29.700 0.081 0.000 0.761 412 E HN 0.562 nan 8.360 nan 0.000 0.451 413 Q N -0.252 119.636 119.800 0.146 0.000 2.369 413 Q HA -0.013 4.327 4.340 0.001 0.000 0.206 413 Q C 1.627 177.751 176.000 0.205 0.000 0.963 413 Q CA 0.465 56.359 55.803 0.151 0.000 0.894 413 Q CB -0.268 28.553 28.738 0.137 0.000 0.965 413 Q HN 0.216 nan 8.270 nan 0.000 0.475 414 F N 0.007 120.016 119.950 0.099 0.000 2.367 414 F HA 0.013 4.541 4.527 0.001 0.000 0.298 414 F C 1.909 177.837 175.800 0.213 0.000 1.094 414 F CA 0.898 58.989 58.000 0.152 0.000 1.409 414 F CB 0.277 39.322 39.000 0.074 0.000 1.064 414 F HN 0.082 nan 8.300 nan 0.000 0.528 415 E N 0.560 120.856 120.200 0.160 0.000 2.072 415 E HA -0.266 4.084 4.350 0.001 0.000 0.191 415 E C 2.191 178.800 176.600 0.015 0.000 0.985 415 E CA 1.138 57.584 56.400 0.077 0.000 0.801 415 E CB -0.106 29.651 29.700 0.094 0.000 0.750 415 E HN 0.379 nan 8.360 nan 0.000 0.452 416 K N 0.042 120.468 120.400 0.043 0.000 2.044 416 K HA -0.206 4.114 4.320 0.001 0.000 0.210 416 K C 2.069 178.659 176.600 -0.017 0.000 1.049 416 K CA 1.626 57.923 56.287 0.017 0.000 0.927 416 K CB -0.348 32.191 32.500 0.064 0.000 0.713 416 K HN 0.060 nan 8.250 nan 0.000 0.443 417 F N 0.117 119.987 119.950 -0.134 0.000 2.216 417 F HA -0.195 4.333 4.527 0.001 0.000 0.300 417 F C 1.936 177.574 175.800 -0.270 0.000 1.085 417 F CA 1.235 59.153 58.000 -0.137 0.000 1.326 417 F CB -0.326 38.592 39.000 -0.137 0.000 1.027 417 F HN 0.107 nan 8.300 nan 0.000 0.497 418 Y N 0.438 120.406 120.300 -0.554 0.000 2.220 418 Y HA -0.109 4.441 4.550 0.001 0.000 0.291 418 Y C 2.714 178.326 175.900 -0.481 0.000 1.129 418 Y CA 1.674 59.406 58.100 -0.614 0.000 1.161 418 Y CB -0.766 37.398 38.460 -0.494 0.000 0.997 418 Y HN 0.028 nan 8.280 nan 0.000 0.522 419 S N -0.210 115.313 115.700 -0.295 0.000 2.383 419 S HA -0.234 4.237 4.470 0.001 0.000 0.229 419 S C 2.160 176.468 174.600 -0.487 0.000 1.030 419 S CA 1.162 59.181 58.200 -0.303 0.000 1.002 419 S CB -0.579 62.511 63.200 -0.184 0.000 0.829 419 S HN 0.585 nan 8.310 nan 0.000 0.467 420 A N 0.168 122.586 122.820 -0.670 0.000 1.878 420 A HA 0.275 4.595 4.320 0.001 0.000 0.213 420 A C 1.102 177.810 177.584 -1.459 0.000 1.192 420 A CA 0.657 52.043 52.037 -1.084 0.000 0.619 420 A CB -0.242 17.969 19.000 -1.316 0.000 0.837 420 A HN 0.506 nan 8.150 nan 0.000 0.446 421 F N 0.159 119.556 119.950 -0.921 0.000 2.805 421 F HA 0.156 4.683 4.527 0.001 0.000 0.317 421 F C 1.848 177.078 175.800 -0.950 0.000 1.146 421 F CA 0.265 57.645 58.000 -1.034 0.000 1.265 421 F CB 0.226 38.346 39.000 -1.466 0.000 0.992 421 F HN 0.181 nan 8.300 nan 0.000 0.511 422 S N -0.446 114.709 115.700 -0.909 0.000 2.419 422 S HA -0.232 4.239 4.470 0.001 0.000 0.235 422 S C 2.006 176.278 174.600 -0.547 0.000 1.019 422 S CA 1.068 58.626 58.200 -1.071 0.000 0.982 422 S CB -0.200 62.002 63.200 -1.663 0.000 0.789 422 S HN 0.463 nan 8.310 nan 0.000 0.490 423 K N 1.494 121.652 120.400 -0.403 0.000 2.097 423 K HA -0.032 4.289 4.320 0.001 0.000 0.205 423 K C 1.536 178.083 176.600 -0.088 0.000 1.050 423 K CA 1.450 57.612 56.287 -0.209 0.000 0.938 423 K CB -0.217 32.182 32.500 -0.168 0.000 0.718 423 K HN 0.394 nan 8.250 nan 0.000 0.442 424 N N 0.592 119.256 118.700 -0.060 0.000 2.270 424 N HA -0.076 4.665 4.740 0.001 0.000 0.181 424 N C 1.609 177.252 175.510 0.223 0.000 1.016 424 N CA 0.903 54.073 53.050 0.200 0.000 0.870 424 N CB -0.026 38.625 38.487 0.274 0.000 0.979 424 N HN 0.152 nan 8.380 nan 0.000 0.431 425 I N 1.011 121.586 120.570 0.009 0.000 2.163 425 I HA -0.248 3.922 4.170 0.001 0.000 0.240 425 I C 1.923 177.974 176.117 -0.111 0.000 1.081 425 I CA 1.203 62.491 61.300 -0.020 0.000 1.353 425 I CB -0.144 37.843 38.000 -0.021 0.000 1.054 425 I HN 0.062 nan 8.210 nan 0.000 0.407 426 K N 0.362 120.713 120.400 -0.082 0.000 2.113 426 K HA -0.188 4.132 4.320 0.001 0.000 0.208 426 K C 2.070 178.637 176.600 -0.054 0.000 1.047 426 K CA 1.203 57.464 56.287 -0.043 0.000 0.928 426 K CB -0.172 32.308 32.500 -0.033 0.000 0.716 426 K HN 0.203 nan 8.250 nan 0.000 0.446 427 L N 0.290 121.479 121.223 -0.056 0.000 2.083 427 L HA -0.111 4.229 4.340 0.001 0.000 0.209 427 L C 2.360 179.027 176.870 -0.338 0.000 1.083 427 L CA 1.943 56.768 54.840 -0.025 0.000 0.752 427 L CB -1.474 40.659 42.059 0.124 0.000 0.899 427 L HN 0.345 nan 8.230 nan 0.000 0.433 428 G N -1.259 107.041 108.800 -0.833 0.000 2.408 428 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 428 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 428 G C 1.710 176.165 174.900 -0.742 0.000 1.150 428 G CA 0.767 44.809 45.100 -1.764 0.000 0.776 428 G HN 0.264 nan 8.290 nan 0.000 0.542 429 V N 0.577 120.262 119.914 -0.382 0.000 2.407 429 V HA -0.186 3.935 4.120 0.001 0.000 0.248 429 V C 2.415 178.462 176.094 -0.078 0.000 1.055 429 V CA 2.291 64.500 62.300 -0.152 0.000 1.049 429 V CB -0.486 31.318 31.823 -0.032 0.000 0.662 429 V HN 0.621 nan 8.190 nan 0.000 0.455 430 H N 0.338 119.317 119.070 -0.151 0.000 2.403 430 H HA -0.035 4.522 4.556 0.001 0.000 0.298 430 H C 2.180 177.470 175.328 -0.063 0.000 1.059 430 H CA 1.696 57.701 56.048 -0.072 0.000 1.363 430 H CB 0.193 29.956 29.762 0.003 0.000 1.410 430 H HN 0.359 nan 8.280 nan 0.000 0.528 431 E N -0.207 119.795 120.200 -0.331 0.000 2.190 431 E HA -0.023 4.328 4.350 0.001 0.000 0.191 431 E C 0.047 176.561 176.600 -0.142 0.000 0.978 431 E CA 0.279 56.509 56.400 -0.283 0.000 0.839 431 E CB 0.187 29.822 29.700 -0.108 0.000 0.787 431 E HN 0.423 nan 8.360 nan 0.000 0.473 432 D N 1.633 121.944 120.400 -0.149 0.000 2.456 432 D HA 0.037 4.677 4.640 0.001 0.000 0.219 432 D C 0.985 177.263 176.300 -0.037 0.000 1.126 432 D CA 0.045 54.026 54.000 -0.032 0.000 0.890 432 D CB 0.962 41.770 40.800 0.014 0.000 1.025 432 D HN 0.009 nan 8.370 nan 0.000 0.511 433 T N 0.395 114.934 114.554 -0.024 0.000 2.942 433 T HA -0.167 4.184 4.350 0.001 0.000 0.265 433 T C 1.585 176.283 174.700 -0.003 0.000 1.062 433 T CA 0.777 62.864 62.100 -0.022 0.000 1.139 433 T CB 0.071 68.925 68.868 -0.023 0.000 0.883 433 T HN 0.330 nan 8.240 nan 0.000 0.468 434 Q N 0.896 120.706 119.800 0.016 0.000 2.245 434 Q HA 0.056 4.397 4.340 0.001 0.000 0.201 434 Q C 1.308 177.328 176.000 0.033 0.000 0.955 434 Q CA 0.882 56.698 55.803 0.023 0.000 0.870 434 Q CB 0.109 28.866 28.738 0.032 0.000 0.945 434 Q HN 0.452 nan 8.270 nan 0.000 0.461 435 N N -0.301 118.429 118.700 0.051 0.000 2.184 435 N HA 0.044 4.784 4.740 0.001 0.000 0.206 435 N C 0.809 176.351 175.510 0.053 0.000 1.151 435 N CA -0.019 53.073 53.050 0.071 0.000 0.878 435 N CB 0.247 38.815 38.487 0.135 0.000 1.014 435 N HN 0.199 nan 8.380 nan 0.000 0.512 436 R N 1.713 122.224 120.500 0.019 0.000 2.122 436 R HA -0.196 4.145 4.340 0.001 0.000 0.236 436 R C 1.994 178.318 176.300 0.040 0.000 1.129 436 R CA 2.207 58.310 56.100 0.005 0.000 0.925 436 R CB -0.292 30.001 30.300 -0.012 0.000 0.850 436 R HN 0.124 nan 8.270 nan 0.000 0.431 437 A N 0.350 123.190 122.820 0.034 0.000 1.903 437 A HA -0.252 4.069 4.320 0.001 0.000 0.219 437 A C 2.404 180.043 177.584 0.090 0.000 1.191 437 A CA 2.357 54.423 52.037 0.048 0.000 0.638 437 A CB -1.117 17.873 19.000 -0.016 0.000 0.823 437 A HN 0.662 nan 8.150 nan 0.000 0.451 438 A N -0.538 122.326 122.820 0.074 0.000 1.873 438 A HA 0.003 4.323 4.320 0.001 0.000 0.215 438 A C 2.181 179.854 177.584 0.148 0.000 1.186 438 A CA 1.498 53.595 52.037 0.099 0.000 0.616 438 A CB -0.636 18.416 19.000 0.086 0.000 0.823 438 A HN 0.488 nan 8.150 nan 0.000 0.442 439 L N -0.623 120.685 121.223 0.141 0.000 2.083 439 L HA -0.167 4.174 4.340 0.001 0.000 0.209 439 L C 3.001 179.957 176.870 0.143 0.000 1.083 439 L CA 0.916 55.850 54.840 0.156 0.000 0.752 439 L CB -0.572 41.522 42.059 0.059 0.000 0.899 439 L HN 0.420 nan 8.230 nan 0.000 0.433 440 A N 0.163 123.062 122.820 0.132 0.000 2.024 440 A HA -0.259 4.061 4.320 0.001 0.000 0.220 440 A C 2.333 179.999 177.584 0.136 0.000 1.164 440 A CA 1.783 53.898 52.037 0.131 0.000 0.643 440 A CB -0.483 18.617 19.000 0.167 0.000 0.806 440 A HN 0.359 nan 8.150 nan 0.000 0.451 441 K N -0.455 120.083 120.400 0.229 0.000 2.515 441 K HA 0.098 4.418 4.320 0.001 0.000 0.196 441 K C 1.105 177.768 176.600 0.105 0.000 1.038 441 K CA 0.589 57.006 56.287 0.217 0.000 0.967 441 K CB -0.204 32.430 32.500 0.224 0.000 0.780 441 K HN 0.536 nan 8.250 nan 0.000 0.483 442 L N 0.699 122.013 121.223 0.152 0.000 2.590 442 L HA 0.184 4.524 4.340 0.001 0.000 0.227 442 L C 0.439 177.449 176.870 0.233 0.000 1.099 442 L CA -0.334 54.650 54.840 0.241 0.000 0.872 442 L CB 0.087 42.366 42.059 0.367 0.000 1.088 442 L HN 0.062 nan 8.230 nan 0.000 0.479 443 L N 0.521 121.805 121.223 0.103 0.000 2.482 443 L HA 0.085 4.425 4.340 0.001 0.000 0.273 443 L C 0.172 176.846 176.870 -0.326 0.000 1.228 443 L CA 0.323 55.148 54.840 -0.024 0.000 0.827 443 L CB 0.179 42.271 42.059 0.055 0.000 1.099 443 L HN 0.119 nan 8.230 nan 0.000 0.494 444 R N 0.702 120.747 120.500 -0.759 0.000 2.584 444 R HA 0.594 4.935 4.340 0.001 0.000 0.276 444 R C -1.835 173.926 176.300 -0.897 0.000 1.046 444 R CA -0.476 55.156 56.100 -0.779 0.000 0.906 444 R CB 1.653 31.296 30.300 -1.096 0.000 1.215 444 R HN 0.378 nan 8.270 nan 0.000 0.449 445 Y N -0.049 120.220 120.300 -0.052 0.000 2.638 445 Y HA 0.397 4.948 4.550 0.001 0.000 0.335 445 Y C -0.022 175.890 175.900 0.020 0.000 1.155 445 Y CA -1.025 57.078 58.100 0.006 0.000 1.046 445 Y CB 1.903 40.354 38.460 -0.015 0.000 1.303 445 Y HN 0.462 nan 8.280 nan 0.000 0.460 446 N N 0.154 119.010 118.700 0.259 0.000 2.495 446 N HA 0.684 5.424 4.740 0.001 0.000 0.280 446 N C -0.824 174.752 175.510 0.109 0.000 1.168 446 N CA -0.316 52.861 53.050 0.211 0.000 0.978 446 N CB 1.449 40.110 38.487 0.290 0.000 1.191 446 N HN 0.687 nan 8.380 nan 0.000 0.497 447 S N -1.773 113.931 115.700 0.006 0.000 2.819 447 S HA 0.239 4.710 4.470 0.001 0.000 0.299 447 S C 0.864 175.335 174.600 -0.215 0.000 1.192 447 S CA -0.495 57.491 58.200 -0.356 0.000 0.847 447 S CB 0.905 64.038 63.200 -0.112 0.000 1.224 447 S HN 0.596 nan 8.310 nan 0.000 0.537 448 T N -1.144 113.250 114.554 -0.266 0.000 2.951 448 T HA 0.137 4.487 4.350 0.001 0.000 0.268 448 T C 0.982 175.725 174.700 0.071 0.000 1.073 448 T CA 0.834 62.955 62.100 0.035 0.000 1.134 448 T CB -0.521 68.384 68.868 0.062 0.000 0.884 448 T HN 0.618 nan 8.240 nan 0.000 0.479 449 K N 0.448 120.870 120.400 0.037 0.000 2.373 449 K HA 0.341 4.661 4.320 0.001 0.000 0.202 449 K C 0.292 176.921 176.600 0.048 0.000 1.025 449 K CA -0.119 56.194 56.287 0.043 0.000 1.115 449 K CB 0.792 33.302 32.500 0.017 0.000 0.858 449 K HN 0.146 nan 8.250 nan 0.000 0.525 450 S N 0.956 116.693 115.700 0.062 0.000 2.293 450 S HA 0.184 4.655 4.470 0.001 0.000 0.154 450 S C 0.581 175.244 174.600 0.105 0.000 1.602 450 S CA -0.477 57.766 58.200 0.071 0.000 1.260 450 S CB 0.355 63.597 63.200 0.069 0.000 1.270 450 S HN -0.048 nan 8.310 nan 0.000 0.416 451 V N 2.475 122.454 119.914 0.110 0.000 2.278 451 V HA -0.043 4.077 4.120 0.001 0.000 0.238 451 V C 2.191 178.349 176.094 0.106 0.000 1.039 451 V CA 2.063 64.443 62.300 0.133 0.000 1.017 451 V CB -0.621 31.273 31.823 0.118 0.000 0.657 451 V HN 0.773 nan 8.190 nan 0.000 0.462 452 D N -0.170 120.277 120.400 0.079 0.000 2.084 452 D HA -0.093 4.548 4.640 0.001 0.000 0.196 452 D C 1.092 177.429 176.300 0.062 0.000 0.985 452 D CA 0.820 54.859 54.000 0.064 0.000 0.826 452 D CB -0.354 40.477 40.800 0.051 0.000 0.978 452 D HN 0.375 nan 8.370 nan 0.000 0.456 453 E N 0.134 120.368 120.200 0.057 0.000 2.283 453 E HA 0.366 4.717 4.350 0.001 0.000 0.267 453 E C 0.185 176.816 176.600 0.052 0.000 1.045 453 E CA -0.582 55.848 56.400 0.050 0.000 0.884 453 E CB 1.757 31.481 29.700 0.040 0.000 1.106 453 E HN 0.203 nan 8.360 nan 0.000 0.408 454 L N 0.431 121.675 121.223 0.034 0.000 2.456 454 L HA 0.360 4.700 4.340 0.001 0.000 0.257 454 L C 0.876 177.748 176.870 0.002 0.000 1.162 454 L CA -0.151 54.697 54.840 0.014 0.000 0.808 454 L CB 0.946 42.974 42.059 -0.051 0.000 1.136 454 L HN 0.382 nan 8.230 nan 0.000 0.466 455 T N -0.427 114.128 114.554 0.003 0.000 2.903 455 T HA 0.476 4.826 4.350 0.001 0.000 0.299 455 T C -0.478 174.209 174.700 -0.022 0.000 1.093 455 T CA -0.583 61.521 62.100 0.006 0.000 1.002 455 T CB 1.510 70.416 68.868 0.063 0.000 1.127 455 T HN 0.746 nan 8.240 nan 0.000 0.488 456 S N 2.865 118.539 115.700 -0.043 0.000 2.693 456 S HA 0.468 4.938 4.470 0.001 0.000 0.276 456 S C 1.442 176.012 174.600 -0.050 0.000 1.192 456 S CA -0.885 57.268 58.200 -0.079 0.000 0.994 456 S CB 0.604 63.742 63.200 -0.103 0.000 1.012 456 S HN 0.673 nan 8.310 nan 0.000 0.550 457 L N 0.401 121.497 121.223 -0.212 0.000 2.291 457 L HA -0.019 4.321 4.340 0.001 0.000 0.214 457 L C 2.562 179.397 176.870 -0.058 0.000 1.120 457 L CA 0.830 55.427 54.840 -0.405 0.000 0.799 457 L CB -0.993 40.288 42.059 -1.296 0.000 0.925 457 L HN 0.781 nan 8.230 nan 0.000 0.446 458 T N -0.913 113.717 114.554 0.126 0.000 2.770 458 T HA -0.139 4.212 4.350 0.001 0.000 0.263 458 T C 1.446 176.239 174.700 0.155 0.000 1.039 458 T CA 1.282 63.567 62.100 0.309 0.000 1.142 458 T CB -0.125 68.875 68.868 0.219 0.000 0.868 458 T HN 0.310 nan 8.240 nan 0.000 0.435 459 D N 0.133 120.582 120.400 0.082 0.000 2.178 459 D HA -0.077 4.563 4.640 0.001 0.000 0.201 459 D C 1.715 178.041 176.300 0.044 0.000 0.980 459 D CA 0.862 54.887 54.000 0.041 0.000 0.842 459 D CB -0.325 40.484 40.800 0.015 0.000 0.948 459 D HN 0.429 nan 8.370 nan 0.000 0.472 460 Y N 1.872 122.159 120.300 -0.021 0.000 2.128 460 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 460 Y C 2.280 178.161 175.900 -0.031 0.000 1.154 460 Y CA 1.280 59.360 58.100 -0.034 0.000 1.149 460 Y CB -0.332 38.095 38.460 -0.055 0.000 0.976 460 Y HN -0.229 nan 8.280 nan 0.000 0.505 461 V N -0.350 119.668 119.914 0.174 0.000 2.255 461 V HA -0.367 3.754 4.120 0.001 0.000 0.247 461 V C 2.291 178.356 176.094 -0.048 0.000 1.051 461 V CA 2.535 64.891 62.300 0.092 0.000 1.018 461 V CB -1.218 30.716 31.823 0.185 0.000 0.641 461 V HN 0.497 nan 8.190 nan 0.000 0.445 462 T N -0.767 113.772 114.554 -0.025 0.000 2.737 462 T HA -0.253 4.097 4.350 0.001 0.000 0.269 462 T C 2.037 176.679 174.700 -0.097 0.000 1.040 462 T CA 1.622 63.692 62.100 -0.049 0.000 1.142 462 T CB -0.283 68.569 68.868 -0.027 0.000 0.861 462 T HN 0.348 nan 8.240 nan 0.000 0.456 463 R N -0.096 120.314 120.500 -0.150 0.000 2.235 463 R HA 0.163 4.504 4.340 0.001 0.000 0.213 463 R C 0.518 176.667 176.300 -0.250 0.000 1.059 463 R CA 0.253 56.239 56.100 -0.189 0.000 0.997 463 R CB -0.160 30.006 30.300 -0.224 0.000 0.884 463 R HN 0.421 nan 8.270 nan 0.000 0.462 464 M N 2.534 121.941 119.600 -0.321 0.000 2.252 464 M HA 0.082 4.562 4.480 0.001 0.000 0.348 464 M C -1.828 174.318 176.300 -0.257 0.000 1.334 464 M CA -1.343 53.739 55.300 -0.364 0.000 1.071 464 M CB 0.348 32.734 32.600 -0.356 0.000 1.763 464 M HN -0.097 nan 8.290 nan 0.000 0.452 465 P HA -0.017 nan 4.420 nan 0.000 0.271 465 P C 0.068 177.272 177.300 -0.159 0.000 1.244 465 P CA -0.017 62.983 63.100 -0.166 0.000 0.793 465 P CB 0.591 32.206 31.700 -0.142 0.000 0.984 466 E N 0.046 120.245 120.200 -0.001 0.000 2.085 466 E HA -0.239 4.112 4.350 0.001 0.000 0.194 466 E C 1.648 178.285 176.600 0.062 0.000 0.994 466 E CA 1.042 57.466 56.400 0.041 0.000 0.801 466 E CB -0.230 29.529 29.700 0.099 0.000 0.743 466 E HN 0.545 nan 8.360 nan 0.000 0.453 467 H N -0.423 118.680 119.070 0.055 0.000 2.547 467 H HA 0.110 4.667 4.556 0.001 0.000 0.266 467 H C 0.334 175.729 175.328 0.112 0.000 0.988 467 H CA 0.028 56.133 56.048 0.095 0.000 1.147 467 H CB -0.319 29.527 29.762 0.141 0.000 1.365 467 H HN 0.150 nan 8.280 nan 0.000 0.589 468 Q N 1.389 120.997 119.800 -0.320 0.000 2.279 468 Q HA 0.089 4.430 4.340 0.001 0.000 0.256 468 Q C 0.721 176.610 176.000 -0.186 0.000 0.937 468 Q CA -0.454 55.117 55.803 -0.387 0.000 0.933 468 Q CB 1.067 29.250 28.738 -0.925 0.000 1.189 468 Q HN 0.074 nan 8.270 nan 0.000 0.417 469 K N 3.094 123.449 120.400 -0.074 0.000 2.391 469 K HA 0.158 4.479 4.320 0.001 0.000 0.197 469 K C -0.509 176.020 176.600 -0.118 0.000 1.087 469 K CA 0.349 56.600 56.287 -0.061 0.000 1.012 469 K CB 0.686 33.189 32.500 0.005 0.000 0.925 469 K HN 0.587 nan 8.250 nan 0.000 0.547 470 N N 0.539 119.111 118.700 -0.214 0.000 2.404 470 N HA 0.305 5.045 4.740 0.001 0.000 0.297 470 N C -0.546 174.641 175.510 -0.538 0.000 1.163 470 N CA -0.476 52.304 53.050 -0.449 0.000 0.864 470 N CB 1.771 39.776 38.487 -0.804 0.000 1.247 470 N HN -0.059 nan 8.380 nan 0.000 0.510 471 I N 2.382 122.704 120.570 -0.413 0.000 2.306 471 I HA 0.213 4.383 4.170 0.001 0.000 0.288 471 I C -0.531 175.391 176.117 -0.325 0.000 1.036 471 I CA -0.485 60.678 61.300 -0.228 0.000 1.221 471 I CB 0.036 37.892 38.000 -0.240 0.000 1.385 471 I HN 0.274 nan 8.210 nan 0.000 0.472 472 Y N 6.609 126.968 120.300 0.098 0.000 2.299 472 Y HA 0.455 5.006 4.550 0.001 0.000 0.326 472 Y C 0.012 175.963 175.900 0.084 0.000 1.164 472 Y CA -0.350 57.804 58.100 0.090 0.000 1.234 472 Y CB 0.979 39.514 38.460 0.124 0.000 1.219 472 Y HN 0.491 nan 8.280 nan 0.000 0.497 473 Y N 0.812 121.179 120.300 0.112 0.000 2.670 473 Y HA 0.783 5.333 4.550 0.001 0.000 0.334 473 Y C -1.979 173.949 175.900 0.047 0.000 1.185 473 Y CA -1.965 56.141 58.100 0.011 0.000 1.053 473 Y CB 1.512 39.959 38.460 -0.022 0.000 1.298 473 Y HN 0.559 nan 8.280 nan 0.000 0.459 474 I N 2.393 123.052 120.570 0.148 0.000 2.656 474 I HA 0.556 4.727 4.170 0.001 0.000 0.292 474 I C -1.003 175.212 176.117 0.164 0.000 1.144 474 I CA -0.588 60.754 61.300 0.069 0.000 1.038 474 I CB 2.372 40.475 38.000 0.171 0.000 1.244 474 I HN 1.014 nan 8.210 nan 0.000 0.420 475 T N 2.876 117.476 114.554 0.076 0.000 2.928 475 T HA 0.930 5.281 4.350 0.001 0.000 0.284 475 T C -0.129 174.594 174.700 0.039 0.000 1.008 475 T CA -0.328 61.812 62.100 0.066 0.000 1.057 475 T CB 1.720 70.621 68.868 0.055 0.000 1.018 475 T HN 1.000 nan 8.240 nan 0.000 0.493 476 G N 0.376 109.191 108.800 0.025 0.000 2.576 476 G HA2 0.384 4.345 3.960 0.001 0.000 0.290 476 G HA3 0.384 4.345 3.960 0.001 0.000 0.290 476 G C -0.047 174.851 174.900 -0.002 0.000 1.442 476 G CA -0.303 44.803 45.100 0.009 0.000 0.792 476 G HN 0.775 nan 8.290 nan 0.000 0.491 477 E N -0.842 119.353 120.200 -0.008 0.000 2.107 477 E HA 0.086 4.437 4.350 0.001 0.000 0.191 477 E C 1.159 177.749 176.600 -0.016 0.000 0.982 477 E CA 1.456 57.849 56.400 -0.012 0.000 0.809 477 E CB 0.095 29.787 29.700 -0.013 0.000 0.756 477 E HN 0.609 nan 8.360 nan 0.000 0.459 478 S N -1.982 113.702 115.700 -0.025 0.000 2.671 478 S HA 0.239 4.709 4.470 0.001 0.000 0.277 478 S C 0.607 175.170 174.600 -0.063 0.000 1.165 478 S CA -0.922 57.258 58.200 -0.033 0.000 0.822 478 S CB 0.840 64.020 63.200 -0.032 0.000 1.150 478 S HN 0.158 nan 8.310 nan 0.000 0.479 479 L N 1.186 122.368 121.223 -0.068 0.000 2.017 479 L HA -0.068 4.273 4.340 0.001 0.000 0.208 479 L C 2.576 179.333 176.870 -0.188 0.000 1.073 479 L CA 1.467 56.224 54.840 -0.138 0.000 0.745 479 L CB -0.489 41.525 42.059 -0.075 0.000 0.894 479 L HN 0.815 nan 8.230 nan 0.000 0.432 480 K N -0.316 120.017 120.400 -0.112 0.000 2.044 480 K HA -0.234 4.087 4.320 0.001 0.000 0.210 480 K C 1.980 178.517 176.600 -0.105 0.000 1.049 480 K CA 1.690 57.919 56.287 -0.097 0.000 0.927 480 K CB -0.350 32.116 32.500 -0.057 0.000 0.713 480 K HN 0.362 nan 8.250 nan 0.000 0.443 481 A N 0.636 123.404 122.820 -0.086 0.000 2.067 481 A HA -0.070 4.251 4.320 0.001 0.000 0.219 481 A C 2.121 179.657 177.584 -0.080 0.000 1.158 481 A CA 1.131 53.129 52.037 -0.065 0.000 0.661 481 A CB -0.120 18.856 19.000 -0.040 0.000 0.801 481 A HN 0.187 nan 8.150 nan 0.000 0.452 482 V N -0.755 119.068 119.914 -0.152 0.000 3.263 482 V HA -0.022 4.098 4.120 0.001 0.000 0.248 482 V C 1.924 177.814 176.094 -0.340 0.000 1.145 482 V CA 1.271 63.459 62.300 -0.186 0.000 1.107 482 V CB -0.257 31.454 31.823 -0.186 0.000 0.797 482 V HN 0.640 nan 8.190 nan 0.000 0.467 483 E N 0.280 120.201 120.200 -0.465 0.000 2.118 483 E HA -0.240 4.111 4.350 0.001 0.000 0.195 483 E C 1.188 177.709 176.600 -0.132 0.000 0.992 483 E CA 1.204 57.335 56.400 -0.448 0.000 0.804 483 E CB -0.020 29.497 29.700 -0.305 0.000 0.741 483 E HN 0.443 nan 8.360 nan 0.000 0.458 484 K N 0.806 121.156 120.400 -0.083 0.000 2.576 484 K HA 0.134 4.455 4.320 0.001 0.000 0.209 484 K C -0.258 176.338 176.600 -0.008 0.000 1.049 484 K CA -0.231 56.041 56.287 -0.025 0.000 1.140 484 K CB 1.080 33.562 32.500 -0.031 0.000 0.871 484 K HN -0.123 nan 8.250 nan 0.000 0.479 485 S N 1.861 117.576 115.700 0.025 0.000 2.549 485 S HA 0.088 4.559 4.470 0.001 0.000 0.283 485 S C -1.244 173.360 174.600 0.006 0.000 1.320 485 S CA -1.337 56.897 58.200 0.056 0.000 1.058 485 S CB 0.607 63.925 63.200 0.197 0.000 0.882 485 S HN 0.153 nan 8.310 nan 0.000 0.498 486 P HA -0.052 nan 4.420 nan 0.000 0.228 486 P C 0.833 178.008 177.300 -0.209 0.000 1.151 486 P CA 0.991 63.963 63.100 -0.213 0.000 0.770 486 P CB -0.129 31.368 31.700 -0.339 0.000 0.786 487 F N -0.446 119.507 119.950 0.005 0.000 2.604 487 F HA 0.032 4.560 4.527 0.001 0.000 0.298 487 F C 2.297 178.102 175.800 0.008 0.000 1.131 487 F CA 0.447 58.446 58.000 -0.002 0.000 1.457 487 F CB -0.509 38.490 39.000 -0.002 0.000 1.095 487 F HN -0.196 nan 8.300 nan 0.000 0.574 488 L N -0.712 120.616 121.223 0.175 0.000 2.341 488 L HA -0.083 4.257 4.340 0.001 0.000 0.214 488 L C 1.693 178.609 176.870 0.077 0.000 1.115 488 L CA 0.379 55.308 54.840 0.147 0.000 0.820 488 L CB -0.476 41.693 42.059 0.184 0.000 0.944 488 L HN 0.033 nan 8.230 nan 0.000 0.452 489 D N 1.229 121.651 120.400 0.036 0.000 2.104 489 D HA -0.187 4.454 4.640 0.001 0.000 0.194 489 D C 2.193 178.483 176.300 -0.017 0.000 0.994 489 D CA 1.645 55.647 54.000 0.003 0.000 0.830 489 D CB 0.009 40.794 40.800 -0.025 0.000 0.959 489 D HN 0.280 nan 8.370 nan 0.000 0.452 490 A N -0.123 122.683 122.820 -0.022 0.000 2.172 490 A HA -0.043 4.278 4.320 0.001 0.000 0.216 490 A C 2.197 179.715 177.584 -0.109 0.000 1.154 490 A CA 0.802 52.804 52.037 -0.059 0.000 0.701 490 A CB -0.372 18.602 19.000 -0.042 0.000 0.789 490 A HN 0.203 nan 8.150 nan 0.000 0.465 491 L N -1.936 119.247 121.223 -0.067 0.000 2.349 491 L HA 0.104 4.445 4.340 0.001 0.000 0.200 491 L C 2.277 179.135 176.870 -0.020 0.000 1.064 491 L CA 0.573 55.371 54.840 -0.070 0.000 0.821 491 L CB -0.333 41.737 42.059 0.019 0.000 1.027 491 L HN 0.091 nan 8.230 nan 0.000 0.476 492 K N 0.728 121.143 120.400 0.026 0.000 2.152 492 K HA -0.129 4.191 4.320 0.001 0.000 0.206 492 K C 2.085 178.688 176.600 0.005 0.000 1.048 492 K CA 1.406 57.719 56.287 0.043 0.000 0.933 492 K CB -0.198 32.336 32.500 0.056 0.000 0.721 492 K HN 0.298 nan 8.250 nan 0.000 0.447 493 A N 0.882 123.682 122.820 -0.032 0.000 2.066 493 A HA -0.106 4.215 4.320 0.001 0.000 0.218 493 A C 1.828 179.362 177.584 -0.084 0.000 1.157 493 A CA 1.265 53.273 52.037 -0.047 0.000 0.670 493 A CB -0.006 18.961 19.000 -0.054 0.000 0.804 493 A HN 0.026 nan 8.150 nan 0.000 0.453 494 K N 0.012 120.312 120.400 -0.166 0.000 2.397 494 K HA 0.123 4.443 4.320 0.001 0.000 0.202 494 K C 0.282 176.771 176.600 -0.185 0.000 1.022 494 K CA 0.121 56.230 56.287 -0.296 0.000 1.141 494 K CB -0.867 31.238 32.500 -0.660 0.000 0.857 494 K HN 0.511 nan 8.250 nan 0.000 0.514 495 N N 0.635 119.334 118.700 -0.002 0.000 2.725 495 N HA -0.215 4.526 4.740 0.001 0.000 0.251 495 N C -1.344 174.395 175.510 0.381 0.000 1.031 495 N CA 0.053 53.190 53.050 0.145 0.000 0.720 495 N CB -0.900 37.670 38.487 0.139 0.000 0.930 495 N HN 0.185 nan 8.380 nan 0.000 0.543 496 F N 0.756 120.718 119.950 0.020 0.000 2.427 496 F HA 0.243 4.770 4.527 0.001 0.000 0.346 496 F C 0.939 176.774 175.800 0.058 0.000 1.120 496 F CA -1.074 56.947 58.000 0.034 0.000 1.033 496 F CB 1.320 40.359 39.000 0.066 0.000 1.126 496 F HN 0.103 nan 8.300 nan 0.000 0.462 497 E N 2.668 122.967 120.200 0.165 0.000 2.383 497 E HA 0.383 4.733 4.350 0.001 0.000 0.264 497 E C -1.431 175.378 176.600 0.349 0.000 1.050 497 E CA -0.342 56.149 56.400 0.151 0.000 0.896 497 E CB 1.365 31.037 29.700 -0.047 0.000 0.982 497 E HN 0.359 nan 8.360 nan 0.000 0.424 498 V N 5.141 125.165 119.914 0.183 0.000 2.686 498 V HA 0.280 4.401 4.120 0.001 0.000 0.306 498 V C -0.101 175.829 176.094 -0.273 0.000 1.065 498 V CA -0.812 61.533 62.300 0.074 0.000 0.894 498 V CB 1.565 33.423 31.823 0.060 0.000 1.004 498 V HN 0.654 nan 8.190 nan 0.000 0.424 499 L N 3.821 124.919 121.223 -0.209 0.000 2.418 499 L HA 0.528 4.868 4.340 0.001 0.000 0.265 499 L C -0.789 175.920 176.870 -0.268 0.000 1.143 499 L CA -0.035 54.622 54.840 -0.305 0.000 0.809 499 L CB 0.660 42.562 42.059 -0.262 0.000 1.124 499 L HN 0.505 nan 8.230 nan 0.000 0.456 500 F N 2.877 122.840 119.950 0.022 0.000 2.382 500 F HA 0.417 4.945 4.527 0.001 0.000 0.361 500 F C -0.211 175.567 175.800 -0.037 0.000 1.109 500 F CA -0.774 57.239 58.000 0.020 0.000 1.031 500 F CB 1.104 40.140 39.000 0.060 0.000 1.234 500 F HN 0.139 nan 8.300 nan 0.000 0.445 501 L N 3.406 124.676 121.223 0.078 0.000 2.282 501 L HA 0.402 4.742 4.340 0.001 0.000 0.288 501 L C 0.691 177.572 176.870 0.018 0.000 1.033 501 L CA -0.324 54.476 54.840 -0.067 0.000 0.807 501 L CB 1.720 43.574 42.059 -0.343 0.000 1.209 501 L HN 0.658 nan 8.230 nan 0.000 0.423 502 T N -3.536 111.040 114.554 0.037 0.000 3.043 502 T HA 0.125 4.475 4.350 0.001 0.000 0.272 502 T C 0.077 174.779 174.700 0.003 0.000 0.990 502 T CA -0.368 61.745 62.100 0.020 0.000 0.897 502 T CB 0.313 69.197 68.868 0.027 0.000 1.111 502 T HN 0.425 nan 8.240 nan 0.000 0.529 503 D N 1.599 121.998 120.400 -0.002 0.000 2.308 503 D HA 0.359 5.000 4.640 0.001 0.000 0.242 503 D C -2.070 174.212 176.300 -0.029 0.000 1.059 503 D CA -2.282 51.710 54.000 -0.015 0.000 0.830 503 D CB 2.724 43.519 40.800 -0.007 0.000 1.161 503 D HN -0.185 nan 8.370 nan 0.000 0.494 504 P HA -0.090 nan 4.420 nan 0.000 0.217 504 P C 1.523 178.812 177.300 -0.019 0.000 1.148 504 P CA 1.069 64.151 63.100 -0.031 0.000 0.828 504 P CB 0.322 31.993 31.700 -0.047 0.000 0.783 505 I N -0.777 119.777 120.570 -0.026 0.000 2.252 505 I HA -0.198 3.973 4.170 0.001 0.000 0.245 505 I C 1.900 178.023 176.117 0.010 0.000 1.102 505 I CA 1.402 62.694 61.300 -0.013 0.000 1.385 505 I CB -0.787 37.196 38.000 -0.029 0.000 1.064 505 I HN -0.059 nan 8.210 nan 0.000 0.414 506 D N 1.082 121.474 120.400 -0.014 0.000 2.117 506 D HA -0.182 4.458 4.640 0.001 0.000 0.197 506 D C 2.060 178.228 176.300 -0.220 0.000 0.987 506 D CA 1.381 55.344 54.000 -0.063 0.000 0.829 506 D CB -0.156 40.617 40.800 -0.044 0.000 0.961 506 D HN 0.437 nan 8.370 nan 0.000 0.460 507 E N -0.200 119.900 120.200 -0.166 0.000 2.023 507 E HA -0.216 4.135 4.350 0.001 0.000 0.196 507 E C 2.084 178.707 176.600 0.038 0.000 1.003 507 E CA 0.913 57.245 56.400 -0.114 0.000 0.809 507 E CB -0.229 29.465 29.700 -0.010 0.000 0.755 507 E HN 0.263 nan 8.360 nan 0.000 0.449 508 Y N 1.009 121.273 120.300 -0.059 0.000 2.128 508 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 508 Y C 2.170 178.081 175.900 0.019 0.000 1.154 508 Y CA 1.276 59.356 58.100 -0.033 0.000 1.149 508 Y CB -0.700 37.697 38.460 -0.105 0.000 0.976 508 Y HN 0.033 nan 8.280 nan 0.000 0.505 509 A N -0.296 122.532 122.820 0.013 0.000 1.917 509 A HA -0.245 4.076 4.320 0.001 0.000 0.219 509 A C 2.085 179.721 177.584 0.087 0.000 1.182 509 A CA 1.919 53.975 52.037 0.032 0.000 0.633 509 A CB -1.483 17.590 19.000 0.121 0.000 0.819 509 A HN 0.473 nan 8.150 nan 0.000 0.448 510 F N 0.998 120.838 119.950 -0.184 0.000 2.269 510 F HA -0.122 4.406 4.527 0.001 0.000 0.301 510 F C 2.840 178.545 175.800 -0.159 0.000 1.082 510 F CA 1.590 59.446 58.000 -0.242 0.000 1.360 510 F CB -0.859 37.863 39.000 -0.463 0.000 1.041 510 F HN 0.433 nan 8.300 nan 0.000 0.512 511 T N -3.456 111.114 114.554 0.027 0.000 3.067 511 T HA -0.069 4.282 4.350 0.001 0.000 0.261 511 T C 1.608 176.241 174.700 -0.112 0.000 1.110 511 T CA 0.686 62.767 62.100 -0.032 0.000 1.113 511 T CB -0.161 68.683 68.868 -0.040 0.000 0.917 511 T HN 0.333 nan 8.240 nan 0.000 0.499 512 Q N -0.175 119.528 119.800 -0.162 0.000 2.376 512 Q HA 0.356 4.697 4.340 0.001 0.000 0.206 512 Q C 2.092 178.040 176.000 -0.086 0.000 0.921 512 Q CA 0.272 55.990 55.803 -0.142 0.000 0.911 512 Q CB 0.049 28.693 28.738 -0.157 0.000 1.032 512 Q HN 0.448 nan 8.270 nan 0.000 0.510 513 L N 0.221 121.391 121.223 -0.088 0.000 2.084 513 L HA -0.130 4.210 4.340 0.001 0.000 0.202 513 L C 0.981 177.788 176.870 -0.105 0.000 1.074 513 L CA 1.229 56.009 54.840 -0.099 0.000 0.757 513 L CB 0.081 42.040 42.059 -0.166 0.000 0.918 513 L HN 0.158 nan 8.230 nan 0.000 0.444 514 K N -0.785 119.541 120.400 -0.123 0.000 9.188 514 K HA -0.283 4.038 4.320 0.001 0.000 0.503 514 K C 0.258 176.788 176.600 -0.116 0.000 0.367 514 K CA 2.124 58.355 56.287 -0.092 0.000 1.958 514 K CB -1.023 31.442 32.500 -0.059 0.000 0.698 514 K HN 0.571 nan 8.250 nan 0.000 1.029 515 E N 0.403 120.543 120.200 -0.099 0.000 2.312 515 E HA 0.621 4.972 4.350 0.001 0.000 0.267 515 E C -1.259 175.321 176.600 -0.033 0.000 0.894 515 E CA -0.988 55.363 56.400 -0.083 0.000 0.773 515 E CB 1.842 31.498 29.700 -0.073 0.000 1.241 515 E HN 0.146 nan 8.360 nan 0.000 0.432 516 F N 1.550 121.390 119.950 -0.183 0.000 2.536 516 F HA 0.303 4.830 4.527 0.001 0.000 0.322 516 F C -0.009 175.725 175.800 -0.109 0.000 1.144 516 F CA -0.552 57.354 58.000 -0.158 0.000 0.924 516 F CB 1.289 40.166 39.000 -0.204 0.000 1.181 516 F HN 0.896 nan 8.300 nan 0.000 0.438 517 E N 3.489 123.213 120.200 -0.792 0.000 3.253 517 E HA -0.295 4.055 4.350 0.001 0.000 0.284 517 E C 1.092 177.535 176.600 -0.262 0.000 0.958 517 E CA 1.056 57.116 56.400 -0.566 0.000 0.917 517 E CB -1.352 27.981 29.700 -0.611 0.000 1.466 517 E HN 1.307 nan 8.360 nan 0.000 0.455 518 G N -0.588 108.098 108.800 -0.190 0.000 2.307 518 G HA2 -0.233 3.728 3.960 0.001 0.000 0.210 518 G HA3 -0.233 3.728 3.960 0.001 0.000 0.210 518 G C 0.148 174.997 174.900 -0.085 0.000 1.005 518 G CA 0.053 45.083 45.100 -0.117 0.000 0.634 518 G HN 0.023 nan 8.290 nan 0.000 0.496 519 K N 1.750 122.107 120.400 -0.072 0.000 2.237 519 K HA 0.557 4.878 4.320 0.001 0.000 0.270 519 K C 0.032 176.588 176.600 -0.074 0.000 1.015 519 K CA 0.027 56.278 56.287 -0.061 0.000 0.949 519 K CB 0.928 33.413 32.500 -0.026 0.000 0.976 519 K HN 0.182 nan 8.250 nan 0.000 0.472 520 T N 2.556 117.050 114.554 -0.099 0.000 2.845 520 T HA 0.348 4.698 4.350 0.001 0.000 0.288 520 T C 0.455 175.070 174.700 -0.141 0.000 0.980 520 T CA -0.667 61.371 62.100 -0.102 0.000 1.071 520 T CB 0.555 69.378 68.868 -0.076 0.000 0.941 520 T HN 0.233 nan 8.240 nan 0.000 0.487 521 L N 3.304 124.455 121.223 -0.120 0.000 2.313 521 L HA 0.470 4.811 4.340 0.001 0.000 0.282 521 L C -0.404 176.525 176.870 0.099 0.000 1.092 521 L CA -0.589 54.212 54.840 -0.065 0.000 0.831 521 L CB 0.543 42.477 42.059 -0.209 0.000 1.159 521 L HN 0.290 nan 8.230 nan 0.000 0.442 522 V N 2.200 122.167 119.914 0.089 0.000 2.531 522 V HA 0.176 4.297 4.120 0.001 0.000 0.301 522 V C -0.505 175.473 176.094 -0.193 0.000 1.034 522 V CA -0.671 61.643 62.300 0.023 0.000 0.865 522 V CB 2.158 33.990 31.823 0.015 0.000 0.995 522 V HN 0.658 nan 8.190 nan 0.000 0.424 523 D N 3.580 123.752 120.400 -0.380 0.000 2.339 523 D HA 0.252 4.892 4.640 0.001 0.000 0.241 523 D C 1.301 177.400 176.300 -0.335 0.000 1.183 523 D CA -0.270 53.308 54.000 -0.702 0.000 0.859 523 D CB 0.987 41.480 40.800 -0.512 0.000 1.067 523 D HN 0.552 nan 8.370 nan 0.000 0.484 524 I N 1.424 121.822 120.570 -0.287 0.000 2.226 524 I HA -0.171 4.000 4.170 0.001 0.000 0.245 524 I C 1.883 177.721 176.117 -0.464 0.000 1.100 524 I CA 1.384 62.559 61.300 -0.208 0.000 1.374 524 I CB -1.115 36.831 38.000 -0.090 0.000 1.057 524 I HN 0.426 nan 8.210 nan 0.000 0.413 525 T N -0.581 113.541 114.554 -0.720 0.000 2.778 525 T HA -0.168 4.182 4.350 0.001 0.000 0.269 525 T C 1.789 175.944 174.700 -0.909 0.000 1.050 525 T CA 1.185 62.411 62.100 -1.457 0.000 1.137 525 T CB -0.409 67.956 68.868 -0.838 0.000 0.860 525 T HN 0.389 nan 8.240 nan 0.000 0.468 526 K N 1.482 121.612 120.400 -0.450 0.000 1.965 526 K HA -0.062 4.259 4.320 0.001 0.000 0.220 526 K C 0.918 177.423 176.600 -0.158 0.000 1.046 526 K CA 1.601 57.749 56.287 -0.232 0.000 0.974 526 K CB -0.782 31.632 32.500 -0.143 0.000 0.738 526 K HN 0.386 nan 8.250 nan 0.000 0.444 527 D N -0.221 120.114 120.400 -0.107 0.000 2.982 527 D HA 0.176 4.817 4.640 0.001 0.000 0.238 527 D C 0.024 176.339 176.300 0.024 0.000 1.168 527 D CA 0.360 54.346 54.000 -0.024 0.000 0.947 527 D CB -0.896 39.906 40.800 0.004 0.000 1.147 527 D HN 0.200 nan 8.370 nan 0.000 0.450 528 F N 0.000 119.999 119.950 0.082 0.000 2.286 528 F HA 0.000 4.528 4.527 0.001 0.000 0.279 528 F CA 0.000 nan 58.000 nan 0.000 1.383 528 F CB 0.000 nan 39.000 nan 0.000 1.145 528 F HN 0.000 nan 8.300 nan 0.000 0.574