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 1usv_1_A DATA FIRST_RESID 273 DATA SEQUENCE TKPLWTRNPS DITQEEYNAF YKSISNDWED PLYVKHFSVE GQLEFRAILF DATA SEQUENCE IPKRAPFDLF XXXXKKNNIK 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 DITKD 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 0.000 174.647 174.700 -0.089 0.000 1.109 273 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 273 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 274 K N 4.270 124.599 120.400 -0.118 0.000 2.316 274 K HA 0.343 4.663 4.320 0.000 0.000 0.289 274 K C -1.775 174.648 176.600 -0.296 0.000 1.070 274 K CA -1.749 54.429 56.287 -0.181 0.000 0.928 274 K CB 0.407 32.814 32.500 -0.155 0.000 1.039 274 K HN 0.456 nan 8.250 nan 0.000 0.480 275 P HA -0.139 nan 4.420 nan 0.000 0.258 275 P C 0.609 177.389 177.300 -0.865 0.000 1.172 275 P CA -0.059 62.504 63.100 -0.895 0.000 0.762 275 P CB 0.615 31.439 31.700 -1.460 0.000 0.764 276 L N 5.249 126.052 121.223 -0.701 0.000 2.013 276 L HA -0.140 4.200 4.340 0.000 0.000 0.212 276 L C 2.176 178.783 176.870 -0.438 0.000 1.073 276 L CA 1.849 56.370 54.840 -0.531 0.000 0.753 276 L CB -1.496 40.185 42.059 -0.630 0.000 0.890 276 L HN 0.611 nan 8.230 nan 0.000 0.432 277 W N -0.739 120.284 121.300 -0.462 0.000 2.560 277 W HA -0.053 4.607 4.660 0.000 0.000 0.252 277 W C 1.931 178.441 176.519 -0.015 0.000 1.242 277 W CA 1.131 58.239 57.345 -0.394 0.000 1.242 277 W CB -1.893 27.326 29.460 -0.401 0.000 1.136 277 W HN 0.339 nan 8.180 nan 0.000 0.625 278 T N -2.185 112.244 114.554 -0.209 0.000 3.037 278 T HA 0.271 4.621 4.350 0.000 0.000 0.251 278 T C 1.023 175.691 174.700 -0.053 0.000 1.079 278 T CA -0.385 61.664 62.100 -0.084 0.000 1.067 278 T CB -0.129 68.601 68.868 -0.229 0.000 0.948 278 T HN 0.097 nan 8.240 nan 0.000 0.496 279 R N 2.154 122.621 120.500 -0.055 0.000 2.707 279 R HA 0.288 4.628 4.340 0.000 0.000 0.270 279 R C 0.374 176.648 176.300 -0.044 0.000 1.083 279 R CA -0.591 55.474 56.100 -0.058 0.000 1.182 279 R CB 0.212 30.462 30.300 -0.084 0.000 1.084 279 R HN 0.264 nan 8.270 nan 0.000 0.528 280 N N 2.788 121.437 118.700 -0.084 0.000 2.475 280 N HA 0.011 4.751 4.740 0.000 0.000 0.267 280 N C -1.723 173.718 175.510 -0.115 0.000 1.169 280 N CA -1.351 51.622 53.050 -0.128 0.000 0.947 280 N CB 1.045 39.477 38.487 -0.092 0.000 1.061 280 N HN 0.311 nan 8.380 nan 0.000 0.466 281 P HA -0.083 nan 4.420 nan 0.000 0.227 281 P C 0.382 177.709 177.300 0.046 0.000 1.145 281 P CA 0.976 64.072 63.100 -0.008 0.000 0.769 281 P CB 0.284 31.909 31.700 -0.126 0.000 0.769 282 S N -0.698 114.991 115.700 -0.018 0.000 2.540 282 S HA 0.063 4.533 4.470 0.000 0.000 0.218 282 S C 0.599 175.186 174.600 -0.023 0.000 0.977 282 S CA 0.090 58.286 58.200 -0.007 0.000 0.918 282 S CB -0.035 63.154 63.200 -0.018 0.000 0.806 282 S HN 0.151 nan 8.310 nan 0.000 0.496 283 D N 0.888 121.264 120.400 -0.041 0.000 2.479 283 D HA 0.346 4.986 4.640 0.000 0.000 0.218 283 D C -0.148 176.099 176.300 -0.087 0.000 1.177 283 D CA 0.012 53.978 54.000 -0.056 0.000 0.830 283 D CB 0.587 41.352 40.800 -0.059 0.000 1.014 283 D HN 0.320 nan 8.370 nan 0.000 0.503 284 I N 0.949 121.453 120.570 -0.110 0.000 2.474 284 I HA 0.242 4.412 4.170 0.000 0.000 0.294 284 I C 0.375 176.349 176.117 -0.238 0.000 1.005 284 I CA -0.736 60.414 61.300 -0.251 0.000 1.113 284 I CB 2.132 39.865 38.000 -0.445 0.000 1.289 284 I HN -0.173 nan 8.210 nan 0.000 0.436 285 T N 0.861 115.272 114.554 -0.240 0.000 2.934 285 T HA 0.243 4.593 4.350 0.000 0.000 0.283 285 T C 0.548 175.195 174.700 -0.088 0.000 1.005 285 T CA -0.549 61.483 62.100 -0.112 0.000 1.041 285 T CB 2.074 70.907 68.868 -0.058 0.000 1.042 285 T HN 0.507 nan 8.240 nan 0.000 0.505 286 Q N 0.512 120.355 119.800 0.071 0.000 2.096 286 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 286 Q C 2.018 178.097 176.000 0.132 0.000 0.982 286 Q CA 1.908 57.822 55.803 0.185 0.000 0.850 286 Q CB -0.563 28.258 28.738 0.138 0.000 0.901 286 Q HN 0.882 nan 8.270 nan 0.000 0.422 287 E N 0.045 120.284 120.200 0.066 0.000 2.171 287 E HA -0.203 4.147 4.350 0.000 0.000 0.197 287 E C 1.760 178.393 176.600 0.054 0.000 0.997 287 E CA 1.475 57.910 56.400 0.058 0.000 0.810 287 E CB -0.005 29.714 29.700 0.032 0.000 0.738 287 E HN 0.485 nan 8.360 nan 0.000 0.467 288 E N -0.751 119.447 120.200 -0.004 0.000 2.028 288 E HA -0.135 4.216 4.350 0.000 0.000 0.190 288 E C 1.904 178.550 176.600 0.076 0.000 0.984 288 E CA 0.809 57.189 56.400 -0.034 0.000 0.800 288 E CB -0.240 29.350 29.700 -0.185 0.000 0.758 288 E HN 0.379 nan 8.360 nan 0.000 0.448 289 Y N 1.725 122.113 120.300 0.148 0.000 2.053 289 Y HA -0.302 4.248 4.550 0.000 0.000 0.277 289 Y C 2.393 178.435 175.900 0.237 0.000 1.159 289 Y CA 1.054 59.313 58.100 0.265 0.000 1.125 289 Y CB -0.328 38.293 38.460 0.269 0.000 0.969 289 Y HN 0.065 nan 8.280 nan 0.000 0.492 290 N N 0.249 119.143 118.700 0.323 0.000 2.049 290 N HA -0.285 4.455 4.740 0.000 0.000 0.198 290 N C 1.895 177.511 175.510 0.177 0.000 1.030 290 N CA 1.642 54.813 53.050 0.203 0.000 0.870 290 N CB -1.002 37.578 38.487 0.154 0.000 1.045 290 N HN 0.432 nan 8.380 nan 0.000 0.434 291 A N 0.529 123.447 122.820 0.164 0.000 1.859 291 A HA -0.191 4.130 4.320 0.000 0.000 0.217 291 A C 2.212 179.882 177.584 0.144 0.000 1.198 291 A CA 1.590 53.702 52.037 0.126 0.000 0.629 291 A CB -1.272 17.796 19.000 0.115 0.000 0.830 291 A HN 0.302 nan 8.150 nan 0.000 0.446 292 F N -0.863 119.134 119.950 0.078 0.000 2.091 292 F HA -0.254 4.273 4.527 0.000 0.000 0.299 292 F C 2.188 177.990 175.800 0.003 0.000 1.103 292 F CA 2.137 60.198 58.000 0.102 0.000 1.228 292 F CB -0.624 38.523 39.000 0.246 0.000 0.984 292 F HN 0.431 nan 8.300 nan 0.000 0.477 293 Y N 1.476 121.634 120.300 -0.237 0.000 2.128 293 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 293 Y C 2.327 178.004 175.900 -0.371 0.000 1.154 293 Y CA 2.100 59.791 58.100 -0.681 0.000 1.149 293 Y CB -0.657 37.184 38.460 -1.033 0.000 0.976 293 Y HN -0.056 nan 8.280 nan 0.000 0.505 294 K N 0.100 120.291 120.400 -0.348 0.000 2.103 294 K HA -0.157 4.163 4.320 0.000 0.000 0.207 294 K C 2.258 178.676 176.600 -0.303 0.000 1.048 294 K CA 1.610 57.682 56.287 -0.360 0.000 0.930 294 K CB -0.659 31.759 32.500 -0.136 0.000 0.716 294 K HN 0.548 nan 8.250 nan 0.000 0.444 295 S N 1.145 116.691 115.700 -0.255 0.000 2.474 295 S HA -0.073 4.397 4.470 0.000 0.000 0.235 295 S C 1.840 176.274 174.600 -0.276 0.000 0.997 295 S CA 0.857 58.919 58.200 -0.231 0.000 0.949 295 S CB -0.565 62.511 63.200 -0.206 0.000 0.766 295 S HN 0.486 nan 8.310 nan 0.000 0.517 296 I N -1.078 119.280 120.570 -0.354 0.000 4.154 296 I HA 0.430 4.600 4.170 0.000 0.000 0.334 296 I C 1.265 177.225 176.117 -0.262 0.000 1.371 296 I CA 0.231 61.361 61.300 -0.283 0.000 1.110 296 I CB 0.573 38.409 38.000 -0.273 0.000 1.085 296 I HN 0.337 nan 8.210 nan 0.000 0.398 297 S N -0.544 114.924 115.700 -0.386 0.000 2.679 297 S HA 0.160 4.630 4.470 0.000 0.000 0.258 297 S C 0.746 175.169 174.600 -0.295 0.000 1.068 297 S CA 0.122 58.087 58.200 -0.392 0.000 1.115 297 S CB -0.230 62.512 63.200 -0.763 0.000 1.078 297 S HN 0.526 nan 8.310 nan 0.000 0.603 298 N N 1.518 120.066 118.700 -0.254 0.000 2.765 298 N HA -0.175 4.565 4.740 0.000 0.000 0.248 298 N C -0.547 174.912 175.510 -0.084 0.000 1.063 298 N CA 1.422 54.399 53.050 -0.122 0.000 0.862 298 N CB -1.771 36.687 38.487 -0.049 0.000 1.145 298 N HN 0.626 nan 8.380 nan 0.000 0.581 299 D N 0.197 120.439 120.400 -0.262 0.000 2.382 299 D HA 0.097 4.737 4.640 0.000 0.000 0.240 299 D C 1.235 177.486 176.300 -0.081 0.000 1.146 299 D CA -0.095 53.734 54.000 -0.285 0.000 0.897 299 D CB 0.296 40.837 40.800 -0.431 0.000 1.197 299 D HN 0.379 nan 8.370 nan 0.000 0.432 300 W N 1.475 122.776 121.300 0.002 0.000 2.872 300 W HA 0.308 4.968 4.660 0.000 0.000 0.266 300 W C 0.444 176.998 176.519 0.058 0.000 1.276 300 W CA -0.472 56.884 57.345 0.017 0.000 1.471 300 W CB -0.217 29.253 29.460 0.017 0.000 1.071 300 W HN 0.138 nan 8.180 nan 0.000 0.619 301 E N 1.596 121.626 120.200 -0.283 0.000 2.250 301 E HA 0.086 4.436 4.350 0.000 0.000 0.265 301 E C -0.553 176.087 176.600 0.068 0.000 1.033 301 E CA -0.828 55.534 56.400 -0.063 0.000 0.888 301 E CB 0.979 30.587 29.700 -0.154 0.000 1.151 301 E HN -0.131 nan 8.360 nan 0.000 0.412 302 D N 3.058 123.515 120.400 0.096 0.000 2.350 302 D HA 0.121 4.761 4.640 0.000 0.000 0.249 302 D C -2.069 174.246 176.300 0.025 0.000 1.119 302 D CA -1.299 52.767 54.000 0.111 0.000 0.886 302 D CB 0.550 41.403 40.800 0.088 0.000 1.195 302 D HN 0.144 nan 8.370 nan 0.000 0.437 303 P HA -0.112 nan 4.420 nan 0.000 0.266 303 P C 0.854 178.093 177.300 -0.100 0.000 1.186 303 P CA -0.268 62.531 63.100 -0.502 0.000 0.767 303 P CB 0.963 32.131 31.700 -0.887 0.000 0.820 304 L N 3.363 124.598 121.223 0.019 0.000 2.156 304 L HA 0.095 4.435 4.340 0.000 0.000 0.208 304 L C 0.498 177.498 176.870 0.216 0.000 1.095 304 L CA 1.541 56.472 54.840 0.151 0.000 0.770 304 L CB -0.466 41.746 42.059 0.255 0.000 0.914 304 L HN 0.482 nan 8.230 nan 0.000 0.439 305 Y N -2.149 118.173 120.300 0.037 0.000 2.565 305 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 305 Y C -1.528 174.353 175.900 -0.031 0.000 1.150 305 Y CA -1.192 56.915 58.100 0.011 0.000 1.055 305 Y CB 1.310 39.779 38.460 0.015 0.000 1.337 305 Y HN -0.351 nan 8.280 nan 0.000 0.457 306 V N 5.698 125.268 119.914 -0.573 0.000 2.540 306 V HA 0.698 4.818 4.120 0.000 0.000 0.302 306 V C -1.599 174.186 176.094 -0.515 0.000 1.035 306 V CA -0.559 61.416 62.300 -0.542 0.000 0.873 306 V CB 1.659 33.017 31.823 -0.775 0.000 0.992 306 V HN 0.708 nan 8.190 nan 0.000 0.428 307 K N 5.030 125.268 120.400 -0.271 0.000 2.559 307 K HA 0.466 4.786 4.320 0.000 0.000 0.249 307 K C -1.116 175.468 176.600 -0.027 0.000 0.958 307 K CA -0.324 55.958 56.287 -0.008 0.000 0.901 307 K CB 0.694 33.278 32.500 0.139 0.000 1.124 307 K HN 0.924 nan 8.250 nan 0.000 0.437 308 H N 5.234 124.231 119.070 -0.123 0.000 2.539 308 H HA 0.540 5.096 4.556 0.000 0.000 0.332 308 H C -1.272 174.059 175.328 0.005 0.000 1.031 308 H CA -1.009 54.952 56.048 -0.145 0.000 1.206 308 H CB 0.547 30.244 29.762 -0.108 0.000 1.446 308 H HN 0.521 nan 8.280 nan 0.000 0.496 309 F N 1.757 121.749 119.950 0.069 0.000 2.685 309 F HA 0.592 5.119 4.527 0.000 0.000 0.315 309 F C -1.474 174.242 175.800 -0.139 0.000 1.126 309 F CA -1.107 56.833 58.000 -0.100 0.000 0.950 309 F CB 1.739 40.672 39.000 -0.112 0.000 1.360 309 F HN 0.342 nan 8.300 nan 0.000 0.469 310 S N 0.901 116.576 115.700 -0.041 0.000 2.536 310 S HA 0.836 5.306 4.470 0.000 0.000 0.287 310 S C -1.916 172.590 174.600 -0.156 0.000 1.101 310 S CA -0.493 57.593 58.200 -0.190 0.000 0.950 310 S CB 1.705 64.817 63.200 -0.146 0.000 1.056 310 S HN 0.735 nan 8.310 nan 0.000 0.481 311 V N 5.042 124.746 119.914 -0.349 0.000 2.540 311 V HA 0.607 4.727 4.120 0.000 0.000 0.302 311 V C -0.359 175.648 176.094 -0.146 0.000 1.035 311 V CA -0.612 61.534 62.300 -0.257 0.000 0.873 311 V CB 1.636 33.227 31.823 -0.388 0.000 0.992 311 V HN 0.970 nan 8.190 nan 0.000 0.428 312 E N 2.970 123.132 120.200 -0.064 0.000 2.423 312 E HA 0.893 5.243 4.350 0.000 0.000 0.269 312 E C 0.205 176.804 176.600 -0.001 0.000 0.948 312 E CA -0.364 56.022 56.400 -0.022 0.000 0.802 312 E CB 2.744 32.428 29.700 -0.027 0.000 1.339 312 E HN 0.994 nan 8.360 nan 0.000 0.445 313 G N 0.883 109.689 108.800 0.010 0.000 2.545 313 G HA2 -0.295 3.665 3.960 0.000 0.000 0.211 313 G HA3 -0.295 3.665 3.960 0.000 0.000 0.211 313 G C 0.682 175.597 174.900 0.026 0.000 1.167 313 G CA 0.190 45.298 45.100 0.014 0.000 1.151 313 G HN 0.540 nan 8.290 nan 0.000 0.581 314 Q N -0.073 119.744 119.800 0.029 0.000 2.167 314 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 314 Q C 1.329 177.361 176.000 0.053 0.000 0.970 314 Q CA 1.536 57.360 55.803 0.035 0.000 0.855 314 Q CB 0.176 28.933 28.738 0.030 0.000 0.911 314 Q HN 0.865 nan 8.270 nan 0.000 0.438 315 L N 1.522 122.789 121.223 0.073 0.000 2.325 315 L HA 0.347 4.687 4.340 0.000 0.000 0.281 315 L C -1.203 175.754 176.870 0.145 0.000 1.004 315 L CA -0.346 54.569 54.840 0.125 0.000 0.823 315 L CB 1.782 43.940 42.059 0.165 0.000 1.236 315 L HN -0.038 nan 8.230 nan 0.000 0.415 316 E N 6.123 126.422 120.200 0.166 0.000 2.187 316 E HA 0.655 5.005 4.350 0.000 0.000 0.268 316 E C -1.533 175.228 176.600 0.269 0.000 0.896 316 E CA -0.501 55.981 56.400 0.137 0.000 0.766 316 E CB 2.203 31.952 29.700 0.083 0.000 1.142 316 E HN 0.521 nan 8.360 nan 0.000 0.408 317 F N -0.471 119.498 119.950 0.031 0.000 2.793 317 F HA 0.518 5.045 4.527 0.000 0.000 0.316 317 F C -1.897 173.892 175.800 -0.019 0.000 1.147 317 F CA -1.064 56.944 58.000 0.012 0.000 0.930 317 F CB 1.071 40.073 39.000 0.003 0.000 1.277 317 F HN 0.235 nan 8.300 nan 0.000 0.443 318 R N 1.571 122.098 120.500 0.045 0.000 2.854 318 R HA 0.982 5.322 4.340 0.000 0.000 0.271 318 R C -1.427 174.782 176.300 -0.151 0.000 0.996 318 R CA -1.196 54.803 56.100 -0.168 0.000 0.961 318 R CB 2.236 32.565 30.300 0.047 0.000 1.182 318 R HN 1.126 nan 8.270 nan 0.000 0.479 319 A N 1.556 124.084 122.820 -0.487 0.000 2.589 319 A HA 0.626 4.946 4.320 0.000 0.000 0.296 319 A C -1.642 175.641 177.584 -0.501 0.000 1.062 319 A CA -0.587 51.150 52.037 -0.499 0.000 0.686 319 A CB 1.524 20.227 19.000 -0.495 0.000 1.282 319 A HN 0.710 nan 8.150 nan 0.000 0.404 320 I N 2.277 122.607 120.570 -0.399 0.000 2.517 320 I HA 0.537 4.707 4.170 0.000 0.000 0.280 320 I C -1.785 174.054 176.117 -0.463 0.000 1.061 320 I CA -0.595 60.421 61.300 -0.475 0.000 1.091 320 I CB 0.592 38.295 38.000 -0.495 0.000 1.205 320 I HN 0.587 nan 8.210 nan 0.000 0.459 321 L N 7.077 128.011 121.223 -0.481 0.000 2.334 321 L HA 0.601 4.941 4.340 0.000 0.000 0.276 321 L C -1.139 175.408 176.870 -0.538 0.000 1.014 321 L CA -0.659 53.967 54.840 -0.356 0.000 0.815 321 L CB 1.723 43.694 42.059 -0.146 0.000 1.268 321 L HN 0.404 nan 8.230 nan 0.000 0.428 322 F N 2.311 122.248 119.950 -0.022 0.000 2.522 322 F HA 0.568 5.095 4.527 0.000 0.000 0.324 322 F C 0.037 175.816 175.800 -0.035 0.000 1.077 322 F CA -0.570 57.390 58.000 -0.066 0.000 0.944 322 F CB 1.869 40.800 39.000 -0.115 0.000 1.175 322 F HN 0.167 nan 8.300 nan 0.000 0.468 323 I N 4.342 125.038 120.570 0.211 0.000 2.390 323 I HA 0.315 4.485 4.170 0.000 0.000 0.283 323 I C -2.464 173.816 176.117 0.272 0.000 1.016 323 I CA -2.074 59.389 61.300 0.272 0.000 1.151 323 I CB 1.547 39.761 38.000 0.356 0.000 1.293 323 I HN 0.251 nan 8.210 nan 0.000 0.458 324 P HA 0.110 nan 4.420 nan 0.000 0.271 324 P C 0.198 177.713 177.300 0.359 0.000 1.244 324 P CA -0.168 63.115 63.100 0.306 0.000 0.793 324 P CB 0.875 32.812 31.700 0.395 0.000 0.984 325 K N 0.077 120.594 120.400 0.196 0.000 2.262 325 K HA 0.052 4.372 4.320 0.000 0.000 0.200 325 K C 0.687 177.313 176.600 0.044 0.000 1.049 325 K CA 0.864 57.235 56.287 0.140 0.000 0.979 325 K CB 0.154 32.697 32.500 0.070 0.000 0.773 325 K HN 0.390 nan 8.250 nan 0.000 0.474 326 R N -0.287 120.229 120.500 0.026 0.000 2.923 326 R HA 0.558 4.898 4.340 0.000 0.000 0.252 326 R C -0.837 175.417 176.300 -0.077 0.000 1.130 326 R CA -0.835 55.212 56.100 -0.088 0.000 1.043 326 R CB 1.290 31.564 30.300 -0.044 0.000 1.205 326 R HN -0.065 nan 8.270 nan 0.000 0.495 327 A N 1.739 124.438 122.820 -0.202 0.000 2.279 327 A HA 0.539 4.859 4.320 0.000 0.000 0.303 327 A C -1.909 175.706 177.584 0.051 0.000 1.108 327 A CA -1.388 50.593 52.037 -0.092 0.000 0.830 327 A CB -0.178 18.672 19.000 -0.250 0.000 1.106 327 A HN 0.569 nan 8.150 nan 0.000 0.493 328 P HA 0.139 nan 4.420 nan 0.000 0.275 328 P C 0.728 178.085 177.300 0.094 0.000 1.270 328 P CA -0.279 62.892 63.100 0.117 0.000 0.791 328 P CB 0.226 31.991 31.700 0.108 0.000 1.089 329 F N 0.777 120.763 119.950 0.060 0.000 2.026 329 F HA -0.130 4.397 4.527 0.000 0.000 0.296 329 F C 0.787 176.616 175.800 0.048 0.000 1.133 329 F CA 0.832 58.867 58.000 0.059 0.000 1.188 329 F CB -1.645 37.394 39.000 0.066 0.000 0.968 329 F HN 0.216 nan 8.300 nan 0.000 0.476 330 D N 2.590 121.974 120.400 -1.693 0.000 2.533 330 D HA -0.127 4.513 4.640 0.000 0.000 0.236 330 D C 1.474 177.508 176.300 -0.442 0.000 1.137 330 D CA 0.316 53.531 54.000 -1.309 0.000 0.867 330 D CB 0.982 41.078 40.800 -1.174 0.000 1.170 330 D HN 0.492 nan 8.370 nan 0.000 0.474 331 L N 1.017 122.106 121.223 -0.224 0.000 1.990 331 L HA -0.134 4.206 4.340 0.000 0.000 0.213 331 L C 0.857 177.822 176.870 0.158 0.000 1.072 331 L CA 1.539 56.370 54.840 -0.015 0.000 0.755 331 L CB -0.338 41.731 42.059 0.016 0.000 0.889 331 L HN 0.423 nan 8.230 nan 0.000 0.432 338 K N 1.482 121.889 120.400 0.011 0.000 3.445 338 K HA -0.213 4.107 4.320 0.000 0.000 0.316 338 K C 0.118 176.717 176.600 -0.002 0.000 1.278 338 K CA 1.758 58.042 56.287 -0.005 0.000 0.976 338 K CB -2.405 30.087 32.500 -0.014 0.000 1.238 338 K HN 0.747 nan 8.250 nan 0.000 0.430 339 N N 1.818 120.527 118.700 0.014 0.000 2.715 339 N HA -0.045 4.695 4.740 0.000 0.000 0.254 339 N C 0.336 175.862 175.510 0.027 0.000 1.306 339 N CA 0.158 53.222 53.050 0.023 0.000 0.956 339 N CB -0.036 38.471 38.487 0.033 0.000 1.296 339 N HN 0.229 nan 8.380 nan 0.000 0.512 340 N N 1.086 119.794 118.700 0.014 0.000 2.191 340 N HA 0.038 4.778 4.740 0.000 0.000 0.193 340 N C 0.703 176.231 175.510 0.031 0.000 1.053 340 N CA 0.017 53.078 53.050 0.020 0.000 0.943 340 N CB -0.347 38.140 38.487 0.001 0.000 1.119 340 N HN 0.176 nan 8.380 nan 0.000 0.487 341 I N 2.304 122.879 120.570 0.008 0.000 3.163 341 I HA -0.186 3.984 4.170 0.000 0.000 0.332 341 I C 0.580 176.727 176.117 0.051 0.000 1.205 341 I CA 0.905 62.211 61.300 0.010 0.000 1.473 341 I CB -0.847 37.126 38.000 -0.044 0.000 1.300 341 I HN 0.187 nan 8.210 nan 0.000 0.532 342 K N 5.937 126.399 120.400 0.103 0.000 2.253 342 K HA 0.379 4.699 4.320 0.000 0.000 0.277 342 K C -0.459 176.248 176.600 0.179 0.000 1.053 342 K CA -0.880 55.555 56.287 0.247 0.000 0.892 342 K CB 1.431 34.189 32.500 0.430 0.000 1.102 342 K HN 0.311 nan 8.250 nan 0.000 0.469 343 L N 4.879 126.108 121.223 0.010 0.000 2.278 343 L HA 0.271 4.611 4.340 0.000 0.000 0.287 343 L C -1.466 175.341 176.870 -0.106 0.000 1.072 343 L CA 0.055 54.850 54.840 -0.075 0.000 0.819 343 L CB -0.115 41.839 42.059 -0.176 0.000 1.176 343 L HN 0.454 nan 8.230 nan 0.000 0.435 344 Y N 3.776 123.995 120.300 -0.135 0.000 2.352 344 Y HA 0.589 5.139 4.550 0.000 0.000 0.339 344 Y C -0.227 175.659 175.900 -0.024 0.000 0.992 344 Y CA -1.061 57.016 58.100 -0.038 0.000 1.100 344 Y CB 2.082 40.577 38.460 0.059 0.000 1.192 344 Y HN 0.230 nan 8.280 nan 0.000 0.458 345 V N 4.734 124.723 119.914 0.125 0.000 2.334 345 V HA 0.340 4.460 4.120 0.000 0.000 0.281 345 V C -0.062 176.114 176.094 0.136 0.000 1.016 345 V CA -1.073 61.280 62.300 0.088 0.000 0.832 345 V CB 0.934 32.764 31.823 0.011 0.000 0.999 345 V HN 0.818 nan 8.190 nan 0.000 0.439 346 R N 3.741 124.335 120.500 0.158 0.000 3.264 346 R HA -0.211 4.129 4.340 0.000 0.000 0.251 346 R C 0.657 177.081 176.300 0.208 0.000 0.971 346 R CA 0.289 56.483 56.100 0.157 0.000 0.658 346 R CB -1.035 29.327 30.300 0.103 0.000 1.095 346 R HN 0.768 nan 8.270 nan 0.000 0.443 347 R N -3.038 117.657 120.500 0.325 0.000 3.878 347 R HA -0.153 4.187 4.340 0.000 0.000 0.330 347 R C -0.856 175.732 176.300 0.481 0.000 1.186 347 R CA 1.372 57.739 56.100 0.445 0.000 0.885 347 R CB -1.463 28.999 30.300 0.269 0.000 1.377 347 R HN 0.205 nan 8.270 nan 0.000 0.523 348 V N 1.854 121.985 119.914 0.363 0.000 2.326 348 V HA 0.320 4.441 4.120 0.000 0.000 0.281 348 V C 0.222 176.332 176.094 0.027 0.000 1.015 348 V CA -0.943 61.484 62.300 0.211 0.000 0.823 348 V CB 0.916 32.803 31.823 0.107 0.000 1.009 348 V HN 0.232 nan 8.190 nan 0.000 0.436 349 F N 6.167 125.885 119.950 -0.387 0.000 2.635 349 F HA 0.051 4.578 4.527 0.000 0.000 0.379 349 F C 0.815 176.400 175.800 -0.359 0.000 1.094 349 F CA 0.621 58.108 58.000 -0.856 0.000 1.300 349 F CB 0.559 39.044 39.000 -0.859 0.000 1.035 349 F HN 0.350 nan 8.300 nan 0.000 0.581 350 I N 2.220 121.995 120.570 -1.325 0.000 3.518 350 I HA 0.147 4.318 4.170 0.000 0.000 0.260 350 I C 0.747 176.156 176.117 -1.180 0.000 1.148 350 I CA 0.780 61.537 61.300 -0.905 0.000 1.440 350 I CB -0.649 37.052 38.000 -0.499 0.000 1.485 350 I HN 0.607 nan 8.210 nan 0.000 0.456 351 T N 0.763 114.540 114.554 -1.296 0.000 2.932 351 T HA 0.300 4.650 4.350 0.000 0.000 0.318 351 T C -0.979 173.536 174.700 -0.307 0.000 1.265 351 T CA -0.409 61.288 62.100 -0.670 0.000 1.036 351 T CB 1.695 70.384 68.868 -0.299 0.000 1.209 351 T HN 0.256 nan 8.240 nan 0.000 0.484 352 D N 1.381 121.871 120.400 0.149 0.000 2.369 352 D HA 0.103 4.743 4.640 0.000 0.000 0.211 352 D C 0.531 176.873 176.300 0.069 0.000 1.077 352 D CA -0.053 54.077 54.000 0.217 0.000 0.842 352 D CB 0.166 41.125 40.800 0.265 0.000 0.947 352 D HN 0.782 nan 8.370 nan 0.000 0.509 353 E N 0.576 120.785 120.200 0.015 0.000 3.406 353 E HA 0.526 4.876 4.350 0.000 0.000 0.210 353 E C -0.808 175.767 176.600 -0.042 0.000 1.167 353 E CA -1.035 55.361 56.400 -0.007 0.000 1.132 353 E CB 0.813 30.515 29.700 0.004 0.000 1.309 353 E HN 0.111 nan 8.360 nan 0.000 0.424 354 A N 2.135 124.919 122.820 -0.060 0.000 2.354 354 A HA 0.221 4.541 4.320 0.000 0.000 0.281 354 A C -0.145 177.401 177.584 -0.064 0.000 1.174 354 A CA -0.436 51.553 52.037 -0.080 0.000 0.828 354 A CB 0.550 19.488 19.000 -0.102 0.000 1.099 354 A HN 0.609 nan 8.150 nan 0.000 0.516 355 E N 2.109 122.275 120.200 -0.056 0.000 2.200 355 E HA 0.320 4.670 4.350 0.000 0.000 0.283 355 E C -0.561 176.011 176.600 -0.047 0.000 1.015 355 E CA -0.245 56.130 56.400 -0.042 0.000 0.819 355 E CB 0.312 29.994 29.700 -0.029 0.000 1.081 355 E HN 0.725 nan 8.360 nan 0.000 0.397 356 D N 2.917 123.290 120.400 -0.044 0.000 3.102 356 D HA -0.185 4.455 4.640 0.000 0.000 0.210 356 D C 0.551 176.810 176.300 -0.068 0.000 1.077 356 D CA 0.330 54.304 54.000 -0.044 0.000 0.969 356 D CB -0.677 40.102 40.800 -0.034 0.000 1.084 356 D HN 0.407 nan 8.370 nan 0.000 0.432 357 L N 0.156 121.327 121.223 -0.087 0.000 2.463 357 L HA 0.381 4.721 4.340 0.000 0.000 0.219 357 L C 0.226 177.020 176.870 -0.126 0.000 1.088 357 L CA 0.903 55.675 54.840 -0.114 0.000 0.849 357 L CB 0.562 42.549 42.059 -0.121 0.000 1.012 357 L HN 0.158 nan 8.230 nan 0.000 0.468 358 I N 0.672 121.165 120.570 -0.128 0.000 2.692 358 I HA 0.453 4.623 4.170 0.000 0.000 0.293 358 I C -2.524 173.485 176.117 -0.180 0.000 1.200 358 I CA -2.381 58.811 61.300 -0.179 0.000 1.036 358 I CB 1.838 39.713 38.000 -0.209 0.000 1.258 358 I HN -0.068 nan 8.210 nan 0.000 0.421 359 P HA 0.149 nan 4.420 nan 0.000 0.271 359 P C 0.226 177.396 177.300 -0.217 0.000 1.216 359 P CA 0.000 62.992 63.100 -0.180 0.000 0.776 359 P CB 0.954 32.561 31.700 -0.156 0.000 0.881 360 E N 3.714 123.905 120.200 -0.014 0.000 2.147 360 E HA -0.202 4.148 4.350 0.000 0.000 0.199 360 E C 1.508 178.169 176.600 0.101 0.000 1.005 360 E CA 1.808 58.233 56.400 0.041 0.000 0.810 360 E CB -0.670 29.104 29.700 0.122 0.000 0.736 360 E HN 0.649 nan 8.360 nan 0.000 0.460 361 W N -0.476 120.897 121.300 0.122 0.000 2.721 361 W HA -0.005 4.655 4.660 0.000 0.000 0.245 361 W C 0.573 177.238 176.519 0.243 0.000 1.276 361 W CA 0.169 57.621 57.345 0.179 0.000 1.342 361 W CB -0.621 28.950 29.460 0.185 0.000 1.135 361 W HN 0.045 nan 8.180 nan 0.000 0.654 362 L N 2.375 123.394 121.223 -0.341 0.000 2.965 362 L HA 0.033 4.373 4.340 0.000 0.000 0.254 362 L C 2.366 179.005 176.870 -0.386 0.000 1.220 362 L CA 0.250 54.813 54.840 -0.462 0.000 1.023 362 L CB -0.098 41.444 42.059 -0.863 0.000 1.355 362 L HN -0.078 nan 8.230 nan 0.000 0.545 363 S N -0.070 115.559 115.700 -0.119 0.000 2.469 363 S HA -0.209 4.261 4.470 0.000 0.000 0.238 363 S C 1.706 176.263 174.600 -0.072 0.000 0.998 363 S CA 0.794 58.932 58.200 -0.102 0.000 0.957 363 S CB -0.594 62.573 63.200 -0.055 0.000 0.764 363 S HN 0.565 nan 8.310 nan 0.000 0.514 364 F N 1.847 121.705 119.950 -0.154 0.000 2.661 364 F HA 0.413 4.940 4.527 0.000 0.000 0.298 364 F C 0.509 176.253 175.800 -0.093 0.000 1.137 364 F CA -0.962 56.959 58.000 -0.130 0.000 1.454 364 F CB -1.200 37.654 39.000 -0.243 0.000 1.103 364 F HN -0.065 nan 8.300 nan 0.000 0.577 365 V N 2.800 122.310 119.914 -0.673 0.000 2.740 365 V HA 0.141 4.261 4.120 0.000 0.000 0.303 365 V C 0.262 176.296 176.094 -0.100 0.000 1.054 365 V CA -0.527 61.517 62.300 -0.426 0.000 1.106 365 V CB 0.667 32.181 31.823 -0.514 0.000 0.957 365 V HN 0.129 nan 8.190 nan 0.000 0.486 366 K N 2.267 122.714 120.400 0.078 0.000 2.328 366 K HA 0.880 5.200 4.320 0.000 0.000 0.246 366 K C 0.180 176.959 176.600 0.298 0.000 0.955 366 K CA 0.049 56.463 56.287 0.211 0.000 0.817 366 K CB 2.121 34.839 32.500 0.363 0.000 1.208 366 K HN 1.044 nan 8.250 nan 0.000 0.432 367 G N -0.635 108.328 108.800 0.271 0.000 2.320 367 G HA2 0.178 4.138 3.960 0.000 0.000 0.274 367 G HA3 0.178 4.138 3.960 0.000 0.000 0.274 367 G C -1.867 173.096 174.900 0.105 0.000 1.324 367 G CA -0.742 44.516 45.100 0.264 0.000 0.957 367 G HN 0.327 nan 8.290 nan 0.000 0.481 368 V N -0.614 119.287 119.914 -0.023 0.000 2.841 368 V HA 0.732 4.852 4.120 0.000 0.000 0.310 368 V C -0.420 175.463 176.094 -0.350 0.000 1.090 368 V CA -0.703 61.469 62.300 -0.214 0.000 0.930 368 V CB 1.940 33.421 31.823 -0.569 0.000 1.014 368 V HN 0.965 nan 8.190 nan 0.000 0.425 369 V N 2.595 122.346 119.914 -0.272 0.000 2.487 369 V HA 0.545 4.666 4.120 0.000 0.000 0.298 369 V C -1.038 174.941 176.094 -0.192 0.000 1.028 369 V CA -0.452 61.719 62.300 -0.215 0.000 0.860 369 V CB 1.989 33.724 31.823 -0.146 0.000 0.991 369 V HN 0.898 nan 8.190 nan 0.000 0.427 370 D N 2.815 123.131 120.400 -0.140 0.000 2.471 370 D HA 0.357 4.997 4.640 0.000 0.000 0.245 370 D C -0.572 175.816 176.300 0.147 0.000 1.116 370 D CA 0.089 54.098 54.000 0.016 0.000 0.853 370 D CB 2.007 42.848 40.800 0.068 0.000 1.123 370 D HN 0.492 nan 8.370 nan 0.000 0.540 371 S N 3.083 118.849 115.700 0.110 0.000 2.462 371 S HA 0.205 4.675 4.470 0.000 0.000 0.294 371 S C 1.133 175.803 174.600 0.118 0.000 1.144 371 S CA -0.483 57.789 58.200 0.120 0.000 1.088 371 S CB 1.307 64.505 63.200 -0.004 0.000 1.009 371 S HN 0.342 nan 8.310 nan 0.000 0.484 372 E N 3.279 123.561 120.200 0.136 0.000 2.072 372 E HA -0.061 4.289 4.350 0.000 0.000 0.191 372 E C 0.509 177.151 176.600 0.071 0.000 0.985 372 E CA 1.405 57.866 56.400 0.102 0.000 0.801 372 E CB 0.048 29.806 29.700 0.098 0.000 0.750 372 E HN 0.753 nan 8.360 nan 0.000 0.452 373 D N -0.471 119.966 120.400 0.062 0.000 2.733 373 D HA 0.157 4.797 4.640 0.000 0.000 0.239 373 D C 0.275 176.586 176.300 0.018 0.000 1.225 373 D CA -0.692 53.330 54.000 0.037 0.000 1.168 373 D CB 0.098 40.919 40.800 0.036 0.000 1.110 373 D HN -0.069 nan 8.370 nan 0.000 0.440 374 L N 1.068 122.294 121.223 0.004 0.000 2.785 374 L HA -0.103 4.237 4.340 0.000 0.000 0.590 374 L C -2.503 174.358 176.870 -0.015 0.000 1.000 374 L CA -0.535 54.296 54.840 -0.016 0.000 1.306 374 L CB -1.668 40.370 42.059 -0.034 0.000 1.738 374 L HN 0.194 nan 8.230 nan 0.000 0.846 375 P HA 0.170 nan 4.420 nan 0.000 0.271 375 P C -0.193 177.092 177.300 -0.025 0.000 1.233 375 P CA -0.093 62.997 63.100 -0.015 0.000 0.795 375 P CB 0.481 32.173 31.700 -0.014 0.000 0.936 376 L N -0.254 120.956 121.223 -0.022 0.000 2.332 376 L HA 0.400 4.740 4.340 0.000 0.000 0.269 376 L C 0.131 176.982 176.870 -0.031 0.000 1.016 376 L CA -1.048 53.774 54.840 -0.031 0.000 0.809 376 L CB 0.276 42.321 42.059 -0.025 0.000 1.280 376 L HN 0.344 nan 8.230 nan 0.000 0.447 377 N N 1.285 119.962 118.700 -0.039 0.000 2.482 377 N HA -0.164 4.576 4.740 0.000 0.000 0.288 377 N C -1.570 173.922 175.510 -0.031 0.000 1.319 377 N CA 0.575 53.605 53.050 -0.034 0.000 0.671 377 N CB -1.009 37.463 38.487 -0.024 0.000 0.911 377 N HN 0.433 nan 8.380 nan 0.000 0.531 378 L N 0.774 121.975 121.223 -0.036 0.000 2.298 378 L HA 0.398 4.738 4.340 0.000 0.000 0.284 378 L C 0.173 177.026 176.870 -0.028 0.000 1.013 378 L CA -0.827 53.994 54.840 -0.032 0.000 0.824 378 L CB 1.668 43.704 42.059 -0.038 0.000 1.221 378 L HN 0.253 nan 8.230 nan 0.000 0.418 379 S N 4.659 120.346 115.700 -0.021 0.000 2.670 379 S HA 0.109 4.579 4.470 0.000 0.000 0.328 379 S C 0.817 175.407 174.600 -0.017 0.000 1.179 379 S CA -0.331 57.858 58.200 -0.018 0.000 1.194 379 S CB -0.177 63.016 63.200 -0.013 0.000 1.359 379 S HN 0.613 nan 8.310 nan 0.000 0.555 380 R N 2.378 122.866 120.500 -0.020 0.000 3.862 380 R HA -0.304 4.036 4.340 0.000 0.000 0.335 380 R C 1.506 177.795 176.300 -0.019 0.000 0.387 380 R CA 2.608 58.697 56.100 -0.018 0.000 1.138 380 R CB -1.496 28.797 30.300 -0.012 0.000 0.907 380 R HN 0.719 nan 8.270 nan 0.000 0.580 381 E N 0.202 120.394 120.200 -0.014 0.000 2.097 381 E HA -0.150 4.200 4.350 0.000 0.000 0.196 381 E C 1.837 178.427 176.600 -0.017 0.000 1.000 381 E CA 1.519 57.912 56.400 -0.013 0.000 0.804 381 E CB -0.180 29.515 29.700 -0.008 0.000 0.740 381 E HN 0.298 nan 8.360 nan 0.000 0.454 382 M N 0.351 119.941 119.600 -0.018 0.000 2.706 382 M HA -0.084 4.397 4.480 0.000 0.000 0.251 382 M C 1.767 178.050 176.300 -0.028 0.000 1.070 382 M CA 0.764 56.052 55.300 -0.020 0.000 1.073 382 M CB -0.284 32.306 32.600 -0.018 0.000 1.449 382 M HN 0.129 nan 8.290 nan 0.000 0.531 383 L N -0.809 120.395 121.223 -0.032 0.000 2.609 383 L HA 0.137 4.477 4.340 0.000 0.000 0.230 383 L C 0.588 177.431 176.870 -0.044 0.000 1.064 383 L CA 0.855 55.669 54.840 -0.044 0.000 0.873 383 L CB 0.406 42.436 42.059 -0.048 0.000 1.139 383 L HN 0.155 nan 8.230 nan 0.000 0.490 384 Q N 0.921 120.702 119.800 -0.033 0.000 2.490 384 Q HA 0.276 4.616 4.340 0.000 0.000 0.397 384 Q C -0.381 175.607 176.000 -0.020 0.000 0.937 384 Q CA 0.215 56.001 55.803 -0.028 0.000 1.108 384 Q CB 0.374 29.099 28.738 -0.022 0.000 1.336 384 Q HN 0.575 nan 8.270 nan 0.000 0.410 385 Q N -1.962 117.825 119.800 -0.022 0.000 1.248 385 Q HA -0.036 4.304 4.340 0.000 0.000 0.121 385 Q C -0.880 175.109 176.000 -0.018 0.000 0.731 385 Q CA -0.206 55.588 55.803 -0.015 0.000 0.586 385 Q CB -1.008 27.726 28.738 -0.008 0.000 1.056 385 Q HN 0.270 nan 8.270 nan 0.000 0.317 386 N N 1.680 120.364 118.700 -0.026 0.000 2.454 386 N HA 0.008 4.748 4.740 0.000 0.000 0.254 386 N C 0.879 176.374 175.510 -0.025 0.000 1.228 386 N CA 0.484 53.519 53.050 -0.026 0.000 0.900 386 N CB 1.262 39.728 38.487 -0.035 0.000 1.089 386 N HN 0.220 nan 8.380 nan 0.000 0.449 387 K N 3.808 124.197 120.400 -0.017 0.000 2.063 387 K HA -0.049 4.271 4.320 0.000 0.000 0.208 387 K C 1.410 177.999 176.600 -0.018 0.000 1.048 387 K CA 1.492 57.771 56.287 -0.013 0.000 0.928 387 K CB -0.244 32.253 32.500 -0.006 0.000 0.713 387 K HN 0.650 nan 8.250 nan 0.000 0.442 388 I N 0.511 121.067 120.570 -0.023 0.000 2.226 388 I HA -0.215 3.955 4.170 0.000 0.000 0.245 388 I C 2.288 178.366 176.117 -0.064 0.000 1.100 388 I CA 1.252 62.533 61.300 -0.032 0.000 1.374 388 I CB -0.798 37.184 38.000 -0.030 0.000 1.057 388 I HN 0.332 nan 8.210 nan 0.000 0.413 389 M N 1.065 120.623 119.600 -0.069 0.000 2.080 389 M HA -0.231 4.249 4.480 0.000 0.000 0.260 389 M C 2.225 178.474 176.300 -0.085 0.000 1.068 389 M CA 1.859 57.103 55.300 -0.094 0.000 1.109 389 M CB -0.583 31.971 32.600 -0.078 0.000 1.342 389 M HN -0.019 nan 8.290 nan 0.000 0.405 390 K N -0.623 119.746 120.400 -0.052 0.000 2.103 390 K HA -0.127 4.193 4.320 0.000 0.000 0.207 390 K C 1.709 178.290 176.600 -0.032 0.000 1.048 390 K CA 1.705 57.972 56.287 -0.034 0.000 0.930 390 K CB -0.259 32.232 32.500 -0.015 0.000 0.716 390 K HN 0.333 nan 8.250 nan 0.000 0.444 391 V N 1.613 121.509 119.914 -0.030 0.000 2.307 391 V HA -0.237 3.883 4.120 0.000 0.000 0.245 391 V C 2.306 178.383 176.094 -0.028 0.000 1.045 391 V CA 1.569 63.863 62.300 -0.009 0.000 1.024 391 V CB -0.274 31.557 31.823 0.013 0.000 0.651 391 V HN 0.288 nan 8.190 nan 0.000 0.449 392 I N -0.269 120.228 120.570 -0.122 0.000 2.361 392 I HA -0.252 3.918 4.170 0.000 0.000 0.251 392 I C 2.693 178.704 176.117 -0.177 0.000 1.133 392 I CA 1.541 62.670 61.300 -0.285 0.000 1.413 392 I CB -0.422 37.230 38.000 -0.579 0.000 1.073 392 I HN 0.236 nan 8.210 nan 0.000 0.424 393 R N 1.565 121.993 120.500 -0.121 0.000 2.081 393 R HA -0.173 4.167 4.340 0.000 0.000 0.235 393 R C 2.213 178.488 176.300 -0.042 0.000 1.131 393 R CA 1.482 57.530 56.100 -0.087 0.000 0.960 393 R CB 0.002 30.261 30.300 -0.068 0.000 0.856 393 R HN 0.268 nan 8.270 nan 0.000 0.436 394 K N -0.192 120.200 120.400 -0.013 0.000 2.148 394 K HA -0.084 4.236 4.320 0.000 0.000 0.204 394 K C 1.783 178.391 176.600 0.013 0.000 1.050 394 K CA 1.676 57.969 56.287 0.011 0.000 0.942 394 K CB -0.091 32.422 32.500 0.020 0.000 0.724 394 K HN 0.226 nan 8.250 nan 0.000 0.446 395 N N 1.018 119.749 118.700 0.052 0.000 2.106 395 N HA -0.068 4.672 4.740 0.000 0.000 0.188 395 N C 1.734 177.257 175.510 0.022 0.000 1.029 395 N CA 0.985 54.084 53.050 0.082 0.000 0.848 395 N CB -0.100 38.570 38.487 0.304 0.000 1.007 395 N HN 0.068 nan 8.380 nan 0.000 0.423 396 I N 0.069 120.699 120.570 0.099 0.000 2.163 396 I HA -0.261 3.909 4.170 0.000 0.000 0.243 396 I C 1.838 177.892 176.117 -0.105 0.000 1.085 396 I CA 0.912 62.250 61.300 0.063 0.000 1.347 396 I CB -0.399 37.631 38.000 0.050 0.000 1.044 396 I HN -0.002 nan 8.210 nan 0.000 0.408 397 V N 0.643 120.498 119.914 -0.097 0.000 2.332 397 V HA -0.298 3.822 4.120 0.000 0.000 0.248 397 V C 2.517 178.554 176.094 -0.094 0.000 1.055 397 V CA 1.858 64.097 62.300 -0.101 0.000 1.038 397 V CB -0.644 31.178 31.823 -0.002 0.000 0.651 397 V HN 0.311 nan 8.190 nan 0.000 0.450 398 K N 0.186 120.534 120.400 -0.086 0.000 2.026 398 K HA -0.137 4.183 4.320 0.000 0.000 0.208 398 K C 2.202 178.675 176.600 -0.211 0.000 1.048 398 K CA 1.265 57.489 56.287 -0.106 0.000 0.929 398 K CB -0.306 32.137 32.500 -0.094 0.000 0.713 398 K HN 0.203 nan 8.250 nan 0.000 0.439 399 K N 0.415 120.621 120.400 -0.322 0.000 2.032 399 K HA -0.093 4.227 4.320 0.000 0.000 0.209 399 K C 2.121 178.471 176.600 -0.416 0.000 1.048 399 K CA 1.332 57.327 56.287 -0.487 0.000 0.927 399 K CB -0.495 31.455 32.500 -0.917 0.000 0.712 399 K HN 0.191 nan 8.250 nan 0.000 0.441 400 L N 0.451 121.416 121.223 -0.430 0.000 2.141 400 L HA -0.106 4.234 4.340 0.000 0.000 0.209 400 L C 2.399 178.683 176.870 -0.977 0.000 1.094 400 L CA 0.768 55.197 54.840 -0.686 0.000 0.763 400 L CB -0.334 41.299 42.059 -0.710 0.000 0.908 400 L HN 0.084 nan 8.230 nan 0.000 0.437 401 I N -0.304 119.938 120.570 -0.546 0.000 2.315 401 I HA -0.285 3.885 4.170 0.000 0.000 0.248 401 I C 2.594 178.600 176.117 -0.184 0.000 1.117 401 I CA 1.245 62.391 61.300 -0.257 0.000 1.404 401 I CB -0.172 37.831 38.000 0.005 0.000 1.071 401 I HN 0.333 nan 8.210 nan 0.000 0.419 402 E N 1.146 121.216 120.200 -0.217 0.000 2.058 402 E HA -0.261 4.089 4.350 0.000 0.000 0.194 402 E C 2.273 178.760 176.600 -0.189 0.000 0.997 402 E CA 1.433 57.736 56.400 -0.162 0.000 0.801 402 E CB -0.032 29.559 29.700 -0.182 0.000 0.746 402 E HN 0.482 nan 8.360 nan 0.000 0.450 403 A N 0.624 123.264 122.820 -0.300 0.000 1.865 403 A HA -0.191 4.129 4.320 0.000 0.000 0.217 403 A C 1.919 179.268 177.584 -0.393 0.000 1.191 403 A CA 1.543 53.348 52.037 -0.387 0.000 0.623 403 A CB -0.965 17.796 19.000 -0.399 0.000 0.826 403 A HN 0.351 nan 8.150 nan 0.000 0.444 404 F N 0.607 120.379 119.950 -0.296 0.000 2.154 404 F HA -0.198 4.329 4.527 0.000 0.000 0.301 404 F C 2.130 177.831 175.800 -0.166 0.000 1.087 404 F CA 1.109 58.934 58.000 -0.291 0.000 1.274 404 F CB -1.509 37.473 39.000 -0.030 0.000 1.009 404 F HN 0.357 nan 8.300 nan 0.000 0.485 405 N N -0.176 118.567 118.700 0.071 0.000 2.106 405 N HA -0.155 4.585 4.740 0.000 0.000 0.188 405 N C 1.725 177.215 175.510 -0.033 0.000 1.029 405 N CA 1.098 54.165 53.050 0.028 0.000 0.848 405 N CB -0.113 38.380 38.487 0.009 0.000 1.007 405 N HN 0.152 nan 8.380 nan 0.000 0.423 406 E N 1.172 121.315 120.200 -0.094 0.000 2.058 406 E HA -0.167 4.183 4.350 0.000 0.000 0.194 406 E C 2.093 178.650 176.600 -0.072 0.000 0.997 406 E CA 0.846 57.200 56.400 -0.075 0.000 0.801 406 E CB -0.361 29.300 29.700 -0.066 0.000 0.746 406 E HN 0.501 nan 8.360 nan 0.000 0.450 407 I N 1.256 121.707 120.570 -0.199 0.000 2.208 407 I HA -0.247 3.923 4.170 0.000 0.000 0.245 407 I C 2.395 178.596 176.117 0.141 0.000 1.097 407 I CA 1.101 62.354 61.300 -0.078 0.000 1.363 407 I CB -0.379 37.467 38.000 -0.256 0.000 1.051 407 I HN -0.009 nan 8.210 nan 0.000 0.413 408 A N 0.255 123.162 122.820 0.145 0.000 2.125 408 A HA -0.189 4.131 4.320 0.000 0.000 0.219 408 A C 2.047 179.559 177.584 -0.121 0.000 1.156 408 A CA 1.375 53.381 52.037 -0.051 0.000 0.671 408 A CB -0.551 18.289 19.000 -0.266 0.000 0.794 408 A HN 0.485 nan 8.150 nan 0.000 0.459 409 E N -0.339 119.847 120.200 -0.024 0.000 2.358 409 E HA -0.053 4.297 4.350 0.000 0.000 0.195 409 E C 0.069 176.684 176.600 0.025 0.000 1.010 409 E CA 0.301 56.692 56.400 -0.015 0.000 0.856 409 E CB 0.186 29.889 29.700 0.006 0.000 0.795 409 E HN 0.475 nan 8.360 nan 0.000 0.504 410 D N 0.469 120.914 120.400 0.075 0.000 2.493 410 D HA 0.053 4.693 4.640 0.000 0.000 0.235 410 D C 0.792 177.181 176.300 0.149 0.000 1.117 410 D CA -0.054 54.011 54.000 0.108 0.000 0.930 410 D CB 0.924 41.805 40.800 0.134 0.000 1.010 410 D HN -0.115 nan 8.370 nan 0.000 0.514 411 S N 2.956 118.720 115.700 0.106 0.000 2.407 411 S HA -0.301 4.169 4.470 0.000 0.000 0.244 411 S C 1.585 176.296 174.600 0.184 0.000 1.077 411 S CA 1.984 60.262 58.200 0.129 0.000 1.159 411 S CB -0.057 63.188 63.200 0.074 0.000 1.045 411 S HN 0.682 nan 8.310 nan 0.000 0.438 412 E N -0.220 120.063 120.200 0.139 0.000 2.077 412 E HA -0.219 4.131 4.350 0.000 0.000 0.193 412 E C 2.354 179.043 176.600 0.148 0.000 0.989 412 E CA 1.346 57.822 56.400 0.127 0.000 0.800 412 E CB -0.257 29.502 29.700 0.099 0.000 0.746 412 E HN 0.717 nan 8.360 nan 0.000 0.452 413 Q N -0.676 119.226 119.800 0.170 0.000 2.123 413 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 413 Q C 1.951 178.083 176.000 0.219 0.000 0.966 413 Q CA 0.982 56.894 55.803 0.181 0.000 0.845 413 Q CB -0.082 28.768 28.738 0.186 0.000 0.907 413 Q HN 0.308 nan 8.270 nan 0.000 0.439 414 F N 1.589 121.615 119.950 0.127 0.000 2.113 414 F HA -0.197 4.330 4.527 0.000 0.000 0.297 414 F C 2.311 178.239 175.800 0.213 0.000 1.103 414 F CA 1.663 59.766 58.000 0.172 0.000 1.248 414 F CB -0.074 38.986 39.000 0.101 0.000 0.999 414 F HN 0.105 nan 8.300 nan 0.000 0.475 415 E N 1.114 121.429 120.200 0.191 0.000 2.130 415 E HA -0.323 4.027 4.350 0.000 0.000 0.196 415 E C 2.182 178.774 176.600 -0.012 0.000 0.998 415 E CA 1.622 58.074 56.400 0.086 0.000 0.806 415 E CB -0.375 29.399 29.700 0.124 0.000 0.738 415 E HN 0.518 nan 8.360 nan 0.000 0.459 416 K N -0.613 119.803 120.400 0.025 0.000 2.097 416 K HA -0.151 4.170 4.320 0.000 0.000 0.205 416 K C 2.182 178.752 176.600 -0.049 0.000 1.050 416 K CA 1.106 57.394 56.287 0.002 0.000 0.938 416 K CB -0.333 32.206 32.500 0.065 0.000 0.718 416 K HN 0.079 nan 8.250 nan 0.000 0.442 417 F N 0.466 120.301 119.950 -0.191 0.000 2.084 417 F HA -0.171 4.356 4.527 0.000 0.000 0.296 417 F C 1.983 177.583 175.800 -0.333 0.000 1.111 417 F CA 1.318 59.197 58.000 -0.202 0.000 1.224 417 F CB -0.640 38.222 39.000 -0.229 0.000 0.991 417 F HN 0.049 nan 8.300 nan 0.000 0.471 418 Y N 0.832 120.699 120.300 -0.722 0.000 2.352 418 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 418 Y C 2.771 178.369 175.900 -0.502 0.000 1.136 418 Y CA 1.453 59.130 58.100 -0.704 0.000 1.227 418 Y CB -0.559 37.536 38.460 -0.608 0.000 0.991 418 Y HN 0.231 nan 8.280 nan 0.000 0.545 419 S N -1.213 114.288 115.700 -0.332 0.000 2.489 419 S HA 0.065 4.535 4.470 0.000 0.000 0.228 419 S C 1.895 176.210 174.600 -0.475 0.000 0.995 419 S CA 0.492 58.507 58.200 -0.308 0.000 0.934 419 S CB -0.242 62.857 63.200 -0.169 0.000 0.771 419 S HN 0.363 nan 8.310 nan 0.000 0.522 420 A N 0.684 123.083 122.820 -0.701 0.000 1.942 420 A HA 0.528 4.848 4.320 0.000 0.000 0.209 420 A C 1.126 177.922 177.584 -1.314 0.000 1.214 420 A CA 0.132 51.547 52.037 -1.037 0.000 0.686 420 A CB -0.258 17.928 19.000 -1.357 0.000 0.871 420 A HN 0.549 nan 8.150 nan 0.000 0.460 421 F N 0.480 119.914 119.950 -0.861 0.000 2.735 421 F HA 0.139 4.666 4.527 0.000 0.000 0.304 421 F C 2.052 177.324 175.800 -0.881 0.000 1.119 421 F CA 0.299 57.723 58.000 -0.960 0.000 1.280 421 F CB 0.397 38.577 39.000 -1.365 0.000 0.994 421 F HN 0.236 nan 8.300 nan 0.000 0.520 422 S N 0.162 115.344 115.700 -0.863 0.000 2.383 422 S HA -0.268 4.202 4.470 0.000 0.000 0.229 422 S C 2.111 176.417 174.600 -0.489 0.000 1.030 422 S CA 1.383 58.984 58.200 -0.998 0.000 1.002 422 S CB -0.272 61.951 63.200 -1.629 0.000 0.829 422 S HN 0.501 nan 8.310 nan 0.000 0.467 423 K N 1.702 121.891 120.400 -0.353 0.000 2.009 423 K HA -0.198 4.122 4.320 0.000 0.000 0.210 423 K C 1.908 178.467 176.600 -0.069 0.000 1.049 423 K CA 1.965 58.143 56.287 -0.182 0.000 0.929 423 K CB -0.451 31.986 32.500 -0.105 0.000 0.714 423 K HN 0.480 nan 8.250 nan 0.000 0.440 424 N N 0.975 119.691 118.700 0.026 0.000 2.061 424 N HA -0.183 4.557 4.740 0.000 0.000 0.193 424 N C 1.702 177.310 175.510 0.163 0.000 1.030 424 N CA 1.665 54.843 53.050 0.212 0.000 0.856 424 N CB -0.217 38.376 38.487 0.176 0.000 1.023 424 N HN 0.179 nan 8.380 nan 0.000 0.424 425 I N 1.010 121.592 120.570 0.021 0.000 2.335 425 I HA -0.242 3.928 4.170 0.000 0.000 0.251 425 I C 1.802 177.858 176.117 -0.101 0.000 1.129 425 I CA 1.406 62.718 61.300 0.020 0.000 1.402 425 I CB -0.722 37.296 38.000 0.030 0.000 1.069 425 I HN 0.237 nan 8.210 nan 0.000 0.424 426 K N 0.559 120.886 120.400 -0.122 0.000 2.062 426 K HA -0.051 4.269 4.320 0.000 0.000 0.205 426 K C 2.179 178.575 176.600 -0.340 0.000 1.051 426 K CA 0.870 57.062 56.287 -0.159 0.000 0.941 426 K CB -0.135 32.285 32.500 -0.135 0.000 0.719 426 K HN 0.213 nan 8.250 nan 0.000 0.440 427 L N 0.173 121.190 121.223 -0.344 0.000 2.127 427 L HA -0.148 4.192 4.340 0.000 0.000 0.211 427 L C 2.390 178.947 176.870 -0.522 0.000 1.089 427 L CA 1.240 55.847 54.840 -0.387 0.000 0.757 427 L CB -0.680 41.362 42.059 -0.029 0.000 0.899 427 L HN 0.399 nan 8.230 nan 0.000 0.434 428 G N -0.782 107.500 108.800 -0.864 0.000 2.408 428 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 428 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 428 G C 1.585 176.038 174.900 -0.745 0.000 1.150 428 G CA 0.682 44.749 45.100 -1.721 0.000 0.776 428 G HN 0.196 nan 8.290 nan 0.000 0.542 429 V N 0.142 119.824 119.914 -0.386 0.000 2.427 429 V HA -0.153 3.967 4.120 0.000 0.000 0.248 429 V C 2.361 178.400 176.094 -0.092 0.000 1.051 429 V CA 1.691 63.889 62.300 -0.171 0.000 1.048 429 V CB -0.685 31.099 31.823 -0.065 0.000 0.666 429 V HN 0.514 nan 8.190 nan 0.000 0.456 430 H N 0.318 119.254 119.070 -0.224 0.000 2.265 430 H HA -0.222 4.334 4.556 0.000 0.000 0.295 430 H C 2.372 177.607 175.328 -0.155 0.000 1.084 430 H CA 1.957 57.890 56.048 -0.191 0.000 1.261 430 H CB 0.279 30.029 29.762 -0.019 0.000 1.360 430 H HN 0.649 nan 8.280 nan 0.000 0.487 431 E N 0.240 120.448 120.200 0.014 0.000 2.340 431 E HA -0.046 4.304 4.350 0.000 0.000 0.198 431 E C 0.325 176.932 176.600 0.012 0.000 0.961 431 E CA 0.019 56.434 56.400 0.025 0.000 0.905 431 E CB 0.390 30.149 29.700 0.099 0.000 0.884 431 E HN 0.118 nan 8.360 nan 0.000 0.491 432 D N 2.554 122.933 120.400 -0.035 0.000 2.435 432 D HA -0.009 4.631 4.640 0.000 0.000 0.230 432 D C 1.010 177.314 176.300 0.006 0.000 1.215 432 D CA 0.313 54.335 54.000 0.036 0.000 0.947 432 D CB 1.281 42.137 40.800 0.094 0.000 1.048 432 D HN 0.271 nan 8.370 nan 0.000 0.512 433 T N 1.164 115.724 114.554 0.010 0.000 2.803 433 T HA -0.293 4.057 4.350 0.000 0.000 0.269 433 T C 1.590 176.289 174.700 -0.002 0.000 1.052 433 T CA 1.227 63.322 62.100 -0.009 0.000 1.136 433 T CB 0.052 68.916 68.868 -0.006 0.000 0.864 433 T HN 0.261 nan 8.240 nan 0.000 0.467 434 Q N 1.460 121.271 119.800 0.020 0.000 2.172 434 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 434 Q C 1.792 177.806 176.000 0.024 0.000 0.964 434 Q CA 1.395 57.210 55.803 0.020 0.000 0.855 434 Q CB -0.262 28.494 28.738 0.031 0.000 0.918 434 Q HN 0.564 nan 8.270 nan 0.000 0.444 435 N N -0.457 118.269 118.700 0.043 0.000 2.250 435 N HA 0.047 4.788 4.740 0.000 0.000 0.190 435 N C 1.085 176.615 175.510 0.032 0.000 1.116 435 N CA 0.366 53.450 53.050 0.057 0.000 0.881 435 N CB -0.025 38.538 38.487 0.126 0.000 1.006 435 N HN 0.282 nan 8.380 nan 0.000 0.491 436 R N 1.681 122.179 120.500 -0.004 0.000 2.191 436 R HA -0.289 4.051 4.340 0.000 0.000 0.248 436 R C 1.865 178.159 176.300 -0.009 0.000 1.127 436 R CA 2.401 58.481 56.100 -0.033 0.000 0.943 436 R CB -0.381 29.888 30.300 -0.053 0.000 0.891 436 R HN 0.137 nan 8.270 nan 0.000 0.439 437 A N 0.357 123.168 122.820 -0.015 0.000 1.865 437 A HA -0.130 4.190 4.320 0.000 0.000 0.217 437 A C 2.505 180.105 177.584 0.027 0.000 1.191 437 A CA 2.179 54.206 52.037 -0.017 0.000 0.623 437 A CB -1.211 17.745 19.000 -0.074 0.000 0.826 437 A HN 0.680 nan 8.150 nan 0.000 0.444 438 A N -0.286 122.552 122.820 0.031 0.000 1.884 438 A HA -0.179 4.141 4.320 0.000 0.000 0.219 438 A C 2.209 179.872 177.584 0.131 0.000 1.197 438 A CA 1.841 53.918 52.037 0.067 0.000 0.637 438 A CB -0.801 18.240 19.000 0.069 0.000 0.827 438 A HN 0.512 nan 8.150 nan 0.000 0.450 439 L N -0.979 120.330 121.223 0.144 0.000 2.083 439 L HA -0.179 4.161 4.340 0.000 0.000 0.209 439 L C 3.042 180.015 176.870 0.171 0.000 1.083 439 L CA 0.874 55.826 54.840 0.187 0.000 0.752 439 L CB -0.561 41.576 42.059 0.129 0.000 0.899 439 L HN 0.458 nan 8.230 nan 0.000 0.433 440 A N -0.122 122.785 122.820 0.144 0.000 2.024 440 A HA -0.231 4.090 4.320 0.000 0.000 0.220 440 A C 2.285 180.006 177.584 0.228 0.000 1.164 440 A CA 1.535 53.670 52.037 0.163 0.000 0.643 440 A CB -0.386 18.730 19.000 0.193 0.000 0.806 440 A HN 0.318 nan 8.150 nan 0.000 0.451 441 K N -0.654 119.908 120.400 0.270 0.000 2.362 441 K HA 0.025 4.345 4.320 0.000 0.000 0.200 441 K C 1.164 177.850 176.600 0.144 0.000 1.046 441 K CA 0.861 57.297 56.287 0.248 0.000 0.952 441 K CB -0.223 32.389 32.500 0.186 0.000 0.753 441 K HN 0.556 nan 8.250 nan 0.000 0.466 442 L N 0.936 122.275 121.223 0.193 0.000 2.567 442 L HA 0.118 4.458 4.340 0.000 0.000 0.225 442 L C 0.604 177.630 176.870 0.260 0.000 1.119 442 L CA -0.160 54.840 54.840 0.266 0.000 0.871 442 L CB -0.077 42.233 42.059 0.419 0.000 1.036 442 L HN 0.032 nan 8.230 nan 0.000 0.459 443 L N 1.151 122.470 121.223 0.160 0.000 2.439 443 L HA 0.255 4.595 4.340 0.000 0.000 0.269 443 L C 0.082 176.823 176.870 -0.215 0.000 1.179 443 L CA -0.058 54.837 54.840 0.092 0.000 0.828 443 L CB 0.318 42.483 42.059 0.177 0.000 1.106 443 L HN 0.133 nan 8.230 nan 0.000 0.467 444 R N 2.824 122.996 120.500 -0.547 0.000 2.628 444 R HA 0.598 4.938 4.340 0.000 0.000 0.288 444 R C -1.479 174.408 176.300 -0.689 0.000 0.980 444 R CA -0.859 54.897 56.100 -0.574 0.000 0.891 444 R CB 2.076 31.904 30.300 -0.786 0.000 1.188 444 R HN 0.424 nan 8.270 nan 0.000 0.450 445 Y N -0.224 120.082 120.300 0.010 0.000 2.644 445 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 445 Y C 0.089 176.010 175.900 0.036 0.000 1.119 445 Y CA -0.879 57.250 58.100 0.048 0.000 1.060 445 Y CB 2.218 40.698 38.460 0.034 0.000 1.294 445 Y HN 0.431 nan 8.280 nan 0.000 0.472 446 N N 0.784 119.641 118.700 0.262 0.000 2.426 446 N HA 0.430 5.170 4.740 0.000 0.000 0.257 446 N C -0.883 174.600 175.510 -0.045 0.000 1.002 446 N CA -0.407 52.741 53.050 0.164 0.000 0.942 446 N CB 0.906 39.561 38.487 0.280 0.000 1.112 446 N HN 0.609 nan 8.380 nan 0.000 0.499 447 S N 0.297 115.889 115.700 -0.180 0.000 2.766 447 S HA 0.275 4.745 4.470 0.000 0.000 0.307 447 S C 1.371 175.631 174.600 -0.566 0.000 1.121 447 S CA -0.546 57.358 58.200 -0.493 0.000 0.980 447 S CB 1.168 64.286 63.200 -0.137 0.000 1.159 447 S HN 0.539 nan 8.310 nan 0.000 0.546 448 T N -1.686 112.537 114.554 -0.551 0.000 3.035 448 T HA 0.129 4.479 4.350 0.000 0.000 0.268 448 T C 0.862 175.522 174.700 -0.067 0.000 1.109 448 T CA 0.717 62.695 62.100 -0.205 0.000 1.119 448 T CB -0.482 68.351 68.868 -0.059 0.000 0.900 448 T HN 0.636 nan 8.240 nan 0.000 0.503 449 K N 0.804 121.158 120.400 -0.078 0.000 2.514 449 K HA 0.361 4.681 4.320 0.000 0.000 0.207 449 K C 0.037 176.623 176.600 -0.024 0.000 1.035 449 K CA -0.156 56.110 56.287 -0.035 0.000 1.113 449 K CB 0.746 33.219 32.500 -0.045 0.000 0.846 449 K HN 0.200 nan 8.250 nan 0.000 0.491 450 S N 0.460 116.146 115.700 -0.024 0.000 2.769 450 S HA 0.096 4.566 4.470 0.000 0.000 0.150 450 S C 0.263 174.880 174.600 0.027 0.000 1.034 450 S CA -0.516 57.686 58.200 0.004 0.000 1.096 450 S CB 0.111 63.315 63.200 0.007 0.000 1.567 450 S HN -0.018 nan 8.310 nan 0.000 0.435 451 V N 0.931 120.875 119.914 0.051 0.000 2.878 451 V HA 0.265 4.385 4.120 0.000 0.000 0.250 451 V C 1.020 177.162 176.094 0.081 0.000 1.075 451 V CA 0.706 63.061 62.300 0.092 0.000 1.096 451 V CB -0.058 31.829 31.823 0.106 0.000 0.724 451 V HN 0.696 nan 8.190 nan 0.000 0.467 452 D N 1.960 122.395 120.400 0.058 0.000 2.863 452 D HA 0.310 4.950 4.640 0.000 0.000 0.323 452 D C -0.407 175.919 176.300 0.044 0.000 1.286 452 D CA 0.219 54.249 54.000 0.051 0.000 0.921 452 D CB 0.092 40.918 40.800 0.043 0.000 1.024 452 D HN 0.810 nan 8.370 nan 0.000 0.505 453 E N 0.215 120.443 120.200 0.048 0.000 4.429 453 E HA -0.015 4.335 4.350 0.000 0.000 0.364 453 E C -1.237 175.384 176.600 0.036 0.000 1.099 453 E CA -0.564 55.859 56.400 0.038 0.000 0.845 453 E CB -0.623 29.093 29.700 0.027 0.000 1.141 453 E HN 0.033 nan 8.360 nan 0.000 0.583 454 L N 2.189 123.430 121.223 0.030 0.000 2.483 454 L HA 0.400 4.740 4.340 0.000 0.000 0.276 454 L C 0.785 177.648 176.870 -0.011 0.000 1.213 454 L CA 0.294 55.143 54.840 0.015 0.000 0.843 454 L CB 0.693 42.734 42.059 -0.030 0.000 1.107 454 L HN 0.705 nan 8.230 nan 0.000 0.487 455 T N 0.673 115.231 114.554 0.006 0.000 2.932 455 T HA 0.506 4.856 4.350 0.000 0.000 0.289 455 T C -0.103 174.588 174.700 -0.015 0.000 1.039 455 T CA -0.511 61.590 62.100 0.001 0.000 1.024 455 T CB 1.562 70.455 68.868 0.041 0.000 1.090 455 T HN 0.784 nan 8.240 nan 0.000 0.496 456 S N 2.718 118.397 115.700 -0.035 0.000 2.730 456 S HA 0.452 4.922 4.470 0.000 0.000 0.284 456 S C 1.470 176.051 174.600 -0.031 0.000 1.153 456 S CA -0.853 57.312 58.200 -0.059 0.000 0.995 456 S CB 0.571 63.717 63.200 -0.089 0.000 1.058 456 S HN 0.672 nan 8.310 nan 0.000 0.552 457 L N 0.367 121.489 121.223 -0.168 0.000 2.093 457 L HA -0.046 4.294 4.340 0.000 0.000 0.208 457 L C 2.910 179.712 176.870 -0.113 0.000 1.085 457 L CA 1.255 55.846 54.840 -0.416 0.000 0.755 457 L CB -1.142 40.081 42.059 -1.394 0.000 0.904 457 L HN 0.797 nan 8.230 nan 0.000 0.435 458 T N -0.492 114.112 114.554 0.083 0.000 2.652 458 T HA -0.213 4.138 4.350 0.000 0.000 0.267 458 T C 1.491 176.278 174.700 0.145 0.000 1.039 458 T CA 1.796 64.039 62.100 0.239 0.000 1.153 458 T CB -0.246 68.725 68.868 0.171 0.000 0.863 458 T HN 0.355 nan 8.240 nan 0.000 0.428 459 D N -0.178 120.270 120.400 0.080 0.000 2.123 459 D HA -0.109 4.531 4.640 0.000 0.000 0.196 459 D C 1.727 178.067 176.300 0.067 0.000 0.992 459 D CA 1.067 55.099 54.000 0.053 0.000 0.833 459 D CB -0.521 40.292 40.800 0.022 0.000 0.954 459 D HN 0.475 nan 8.370 nan 0.000 0.455 460 Y N 2.033 122.325 120.300 -0.013 0.000 2.040 460 Y HA -0.333 4.217 4.550 0.000 0.000 0.275 460 Y C 2.411 178.320 175.900 0.013 0.000 1.171 460 Y CA 1.653 59.746 58.100 -0.012 0.000 1.123 460 Y CB -0.489 37.943 38.460 -0.048 0.000 0.963 460 Y HN -0.208 nan 8.280 nan 0.000 0.493 461 V N -0.317 119.770 119.914 0.289 0.000 2.282 461 V HA -0.409 3.711 4.120 0.000 0.000 0.249 461 V C 2.316 178.447 176.094 0.060 0.000 1.057 461 V CA 2.538 64.963 62.300 0.209 0.000 1.032 461 V CB -1.250 30.731 31.823 0.264 0.000 0.645 461 V HN 0.548 nan 8.190 nan 0.000 0.447 462 T N -0.472 114.112 114.554 0.051 0.000 2.737 462 T HA -0.221 4.129 4.350 0.000 0.000 0.269 462 T C 1.803 176.491 174.700 -0.021 0.000 1.040 462 T CA 1.414 63.525 62.100 0.018 0.000 1.142 462 T CB -0.299 68.581 68.868 0.019 0.000 0.861 462 T HN 0.441 nan 8.240 nan 0.000 0.456 463 R N 0.137 120.593 120.500 -0.074 0.000 2.328 463 R HA 0.211 4.551 4.340 0.000 0.000 0.200 463 R C 0.156 176.383 176.300 -0.122 0.000 0.983 463 R CA 0.149 56.185 56.100 -0.107 0.000 1.062 463 R CB -0.205 29.998 30.300 -0.162 0.000 0.956 463 R HN 0.413 nan 8.270 nan 0.000 0.479 464 M N 2.639 122.177 119.600 -0.104 0.000 2.077 464 M HA 0.200 4.680 4.480 0.000 0.000 0.348 464 M C -1.974 174.333 176.300 0.012 0.000 1.252 464 M CA -1.900 53.356 55.300 -0.073 0.000 1.096 464 M CB 1.227 33.794 32.600 -0.055 0.000 1.568 464 M HN -0.207 nan 8.290 nan 0.000 0.456 465 P HA -0.030 nan 4.420 nan 0.000 0.268 465 P C 0.035 177.437 177.300 0.171 0.000 1.208 465 P CA 0.027 63.226 63.100 0.164 0.000 0.777 465 P CB 0.686 32.572 31.700 0.311 0.000 0.875 466 E N 1.290 121.617 120.200 0.211 0.000 2.171 466 E HA -0.214 4.136 4.350 0.000 0.000 0.197 466 E C 1.688 178.419 176.600 0.218 0.000 0.997 466 E CA 1.510 58.013 56.400 0.172 0.000 0.810 466 E CB -0.580 29.197 29.700 0.128 0.000 0.738 466 E HN 0.646 nan 8.360 nan 0.000 0.467 467 H N -0.051 119.075 119.070 0.095 0.000 2.547 467 H HA 0.095 4.651 4.556 0.000 0.000 0.272 467 H C 0.706 176.112 175.328 0.129 0.000 0.989 467 H CA 0.156 56.272 56.048 0.113 0.000 1.214 467 H CB -0.436 29.407 29.762 0.136 0.000 1.389 467 H HN 0.093 nan 8.280 nan 0.000 0.577 468 Q N 1.653 121.348 119.800 -0.175 0.000 2.323 468 Q HA 0.083 4.423 4.340 0.000 0.000 0.257 468 Q C -0.090 175.822 176.000 -0.146 0.000 1.022 468 Q CA -0.421 55.191 55.803 -0.318 0.000 0.919 468 Q CB 0.520 28.954 28.738 -0.506 0.000 1.220 468 Q HN 0.100 nan 8.270 nan 0.000 0.427 469 K N 2.966 123.304 120.400 -0.103 0.000 2.399 469 K HA 0.266 4.586 4.320 0.000 0.000 0.204 469 K C -0.692 175.831 176.600 -0.128 0.000 1.023 469 K CA -0.034 56.212 56.287 -0.069 0.000 1.127 469 K CB 0.454 32.941 32.500 -0.022 0.000 0.856 469 K HN 0.515 nan 8.250 nan 0.000 0.514 470 N N 0.793 119.349 118.700 -0.239 0.000 2.287 470 N HA 0.308 5.048 4.740 0.000 0.000 0.289 470 N C -0.720 174.434 175.510 -0.592 0.000 1.066 470 N CA -0.518 52.257 53.050 -0.459 0.000 0.841 470 N CB 2.225 40.293 38.487 -0.698 0.000 1.599 470 N HN -0.078 nan 8.380 nan 0.000 0.476 471 I N 2.938 123.279 120.570 -0.381 0.000 2.347 471 I HA 0.123 4.293 4.170 0.000 0.000 0.294 471 I C -0.349 175.543 176.117 -0.375 0.000 1.090 471 I CA -0.134 60.992 61.300 -0.289 0.000 1.314 471 I CB -0.227 37.561 38.000 -0.354 0.000 1.423 471 I HN 0.290 nan 8.210 nan 0.000 0.503 472 Y N 6.984 127.287 120.300 0.005 0.000 2.301 472 Y HA 0.435 4.985 4.550 0.000 0.000 0.325 472 Y C 0.019 175.950 175.900 0.052 0.000 1.203 472 Y CA -0.345 57.762 58.100 0.012 0.000 1.255 472 Y CB 0.792 39.276 38.460 0.040 0.000 1.232 472 Y HN 0.464 nan 8.280 nan 0.000 0.501 473 Y N 0.764 121.107 120.300 0.073 0.000 2.638 473 Y HA 0.778 5.328 4.550 0.000 0.000 0.335 473 Y C -1.968 173.917 175.900 -0.024 0.000 1.155 473 Y CA -1.989 56.094 58.100 -0.029 0.000 1.046 473 Y CB 1.369 39.719 38.460 -0.184 0.000 1.303 473 Y HN 0.601 nan 8.280 nan 0.000 0.460 474 I N 2.366 123.010 120.570 0.124 0.000 2.769 474 I HA 0.641 4.811 4.170 0.000 0.000 0.298 474 I C -0.912 175.259 176.117 0.090 0.000 1.128 474 I CA -0.610 60.698 61.300 0.013 0.000 1.031 474 I CB 2.493 40.521 38.000 0.048 0.000 1.235 474 I HN 1.051 nan 8.210 nan 0.000 0.423 475 T N 2.689 117.251 114.554 0.014 0.000 2.945 475 T HA 0.939 5.289 4.350 0.000 0.000 0.286 475 T C -0.295 174.383 174.700 -0.038 0.000 1.025 475 T CA -0.380 61.712 62.100 -0.012 0.000 1.039 475 T CB 1.771 70.631 68.868 -0.013 0.000 1.068 475 T HN 1.000 nan 8.240 nan 0.000 0.497 476 G N 0.396 109.170 108.800 -0.044 0.000 2.601 476 G HA2 0.401 4.361 3.960 0.000 0.000 0.291 476 G HA3 0.401 4.361 3.960 0.000 0.000 0.291 476 G C -0.142 174.733 174.900 -0.043 0.000 1.456 476 G CA -0.707 44.362 45.100 -0.051 0.000 0.804 476 G HN 0.679 nan 8.290 nan 0.000 0.499 477 E N -0.928 119.248 120.200 -0.039 0.000 2.347 477 E HA 0.088 4.438 4.350 0.000 0.000 0.196 477 E C 0.926 177.506 176.600 -0.033 0.000 1.008 477 E CA 1.165 57.546 56.400 -0.032 0.000 0.852 477 E CB 0.146 29.829 29.700 -0.028 0.000 0.783 477 E HN 0.557 nan 8.360 nan 0.000 0.505 478 S N -1.755 113.918 115.700 -0.045 0.000 2.567 478 S HA 0.187 4.657 4.470 0.000 0.000 0.270 478 S C 0.334 174.889 174.600 -0.074 0.000 1.152 478 S CA -0.906 57.268 58.200 -0.043 0.000 0.835 478 S CB 0.940 64.118 63.200 -0.036 0.000 1.115 478 S HN 0.063 nan 8.310 nan 0.000 0.459 479 L N 1.373 122.562 121.223 -0.056 0.000 1.994 479 L HA -0.107 4.233 4.340 0.000 0.000 0.208 479 L C 2.507 179.288 176.870 -0.148 0.000 1.071 479 L CA 1.714 56.498 54.840 -0.094 0.000 0.745 479 L CB -0.554 41.503 42.059 -0.002 0.000 0.892 479 L HN 0.899 nan 8.230 nan 0.000 0.431 480 K N -0.344 120.007 120.400 -0.081 0.000 2.059 480 K HA -0.255 4.065 4.320 0.000 0.000 0.212 480 K C 2.068 178.607 176.600 -0.102 0.000 1.050 480 K CA 1.745 57.988 56.287 -0.073 0.000 0.927 480 K CB -0.382 32.094 32.500 -0.040 0.000 0.714 480 K HN 0.464 nan 8.250 nan 0.000 0.447 481 A N 1.047 123.807 122.820 -0.098 0.000 1.865 481 A HA -0.179 4.141 4.320 0.000 0.000 0.217 481 A C 2.406 179.907 177.584 -0.138 0.000 1.191 481 A CA 2.251 54.233 52.037 -0.093 0.000 0.623 481 A CB -1.000 17.958 19.000 -0.071 0.000 0.826 481 A HN 0.242 nan 8.150 nan 0.000 0.444 482 V N -2.481 117.290 119.914 -0.238 0.000 2.667 482 V HA -0.130 3.990 4.120 0.000 0.000 0.252 482 V C 1.823 177.636 176.094 -0.469 0.000 1.065 482 V CA 2.072 64.163 62.300 -0.348 0.000 1.083 482 V CB -0.950 30.572 31.823 -0.501 0.000 0.692 482 V HN 0.581 nan 8.190 nan 0.000 0.468 483 E N 1.789 121.693 120.200 -0.494 0.000 2.160 483 E HA -0.184 4.166 4.350 0.000 0.000 0.195 483 E C 1.603 178.158 176.600 -0.075 0.000 0.991 483 E CA 1.651 57.871 56.400 -0.300 0.000 0.810 483 E CB -0.098 29.525 29.700 -0.129 0.000 0.742 483 E HN 0.846 nan 8.360 nan 0.000 0.466 484 K N 0.538 120.893 120.400 -0.075 0.000 2.570 484 K HA 0.225 4.545 4.320 0.000 0.000 0.210 484 K C 0.149 176.742 176.600 -0.012 0.000 1.048 484 K CA -0.162 56.111 56.287 -0.024 0.000 1.167 484 K CB 0.925 33.410 32.500 -0.025 0.000 0.892 484 K HN -0.193 nan 8.250 nan 0.000 0.480 485 S N 2.929 118.629 115.700 0.001 0.000 2.549 485 S HA 0.140 4.610 4.470 0.000 0.000 0.279 485 S C -1.306 173.329 174.600 0.058 0.000 1.321 485 S CA -1.451 56.783 58.200 0.057 0.000 1.054 485 S CB 0.722 63.997 63.200 0.126 0.000 0.899 485 S HN 0.224 nan 8.310 nan 0.000 0.497 486 P HA -0.002 nan 4.420 nan 0.000 0.239 486 P C 0.608 177.809 177.300 -0.165 0.000 1.184 486 P CA 0.759 63.786 63.100 -0.122 0.000 0.760 486 P CB -0.093 31.473 31.700 -0.224 0.000 0.884 487 F N -0.618 119.334 119.950 0.003 0.000 2.569 487 F HA 0.106 4.633 4.527 0.000 0.000 0.295 487 F C 2.411 178.222 175.800 0.018 0.000 1.115 487 F CA 0.367 58.371 58.000 0.007 0.000 1.450 487 F CB -0.453 38.550 39.000 0.006 0.000 1.107 487 F HN -0.246 nan 8.300 nan 0.000 0.563 488 L N -0.238 121.110 121.223 0.208 0.000 2.093 488 L HA -0.206 4.134 4.340 0.000 0.000 0.208 488 L C 1.762 178.686 176.870 0.089 0.000 1.085 488 L CA 1.074 56.010 54.840 0.160 0.000 0.755 488 L CB -0.665 41.504 42.059 0.185 0.000 0.904 488 L HN 0.032 nan 8.230 nan 0.000 0.435 489 D N 0.646 121.078 120.400 0.053 0.000 2.172 489 D HA -0.240 4.400 4.640 0.000 0.000 0.196 489 D C 2.128 178.427 176.300 -0.002 0.000 0.999 489 D CA 1.612 55.622 54.000 0.016 0.000 0.856 489 D CB -0.107 40.689 40.800 -0.007 0.000 0.934 489 D HN 0.375 nan 8.370 nan 0.000 0.453 490 A N -0.094 122.728 122.820 0.004 0.000 1.970 490 A HA -0.021 4.299 4.320 0.000 0.000 0.216 490 A C 1.984 179.540 177.584 -0.048 0.000 1.170 490 A CA 0.466 52.492 52.037 -0.019 0.000 0.645 490 A CB -0.195 18.806 19.000 0.003 0.000 0.816 490 A HN 0.117 nan 8.150 nan 0.000 0.447 491 L N -0.019 121.191 121.223 -0.022 0.000 2.095 491 L HA -0.056 4.284 4.340 0.000 0.000 0.204 491 L C 2.182 179.015 176.870 -0.061 0.000 1.080 491 L CA 1.803 56.615 54.840 -0.046 0.000 0.759 491 L CB -1.220 40.837 42.059 -0.003 0.000 0.914 491 L HN 0.418 nan 8.230 nan 0.000 0.439 492 K N -0.107 120.283 120.400 -0.018 0.000 2.152 492 K HA -0.129 4.192 4.320 0.000 0.000 0.206 492 K C 2.022 178.577 176.600 -0.075 0.000 1.048 492 K CA 1.296 57.570 56.287 -0.022 0.000 0.933 492 K CB -0.149 32.357 32.500 0.011 0.000 0.721 492 K HN 0.259 nan 8.250 nan 0.000 0.447 493 A N 1.580 124.345 122.820 -0.091 0.000 2.015 493 A HA -0.125 4.195 4.320 0.000 0.000 0.219 493 A C 1.533 179.001 177.584 -0.194 0.000 1.163 493 A CA 1.232 53.202 52.037 -0.111 0.000 0.646 493 A CB -0.053 18.895 19.000 -0.087 0.000 0.806 493 A HN 0.176 nan 8.150 nan 0.000 0.448 494 K N -1.043 119.157 120.400 -0.333 0.000 2.372 494 K HA 0.096 4.416 4.320 0.000 0.000 0.200 494 K C -0.020 176.158 176.600 -0.704 0.000 1.022 494 K CA 0.071 55.974 56.287 -0.639 0.000 1.125 494 K CB 0.136 31.971 32.500 -1.109 0.000 0.855 494 K HN 0.386 nan 8.250 nan 0.000 0.524 495 N N 1.373 119.878 118.700 -0.325 0.000 2.714 495 N HA -0.205 4.535 4.740 0.000 0.000 0.253 495 N C -1.445 174.061 175.510 -0.006 0.000 1.024 495 N CA 0.575 53.541 53.050 -0.140 0.000 0.726 495 N CB -1.351 37.083 38.487 -0.088 0.000 0.908 495 N HN 0.218 nan 8.380 nan 0.000 0.542 496 F N 0.221 120.123 119.950 -0.080 0.000 2.444 496 F HA 0.239 4.766 4.527 0.000 0.000 0.342 496 F C 1.091 176.871 175.800 -0.033 0.000 1.121 496 F CA -1.198 56.751 58.000 -0.085 0.000 0.997 496 F CB 1.191 40.063 39.000 -0.213 0.000 1.130 496 F HN 0.097 nan 8.300 nan 0.000 0.454 497 E N 2.583 122.886 120.200 0.171 0.000 2.398 497 E HA 0.278 4.628 4.350 0.000 0.000 0.263 497 E C -1.369 175.416 176.600 0.309 0.000 1.046 497 E CA -0.232 56.238 56.400 0.116 0.000 0.908 497 E CB 1.187 30.812 29.700 -0.126 0.000 0.963 497 E HN 0.346 nan 8.360 nan 0.000 0.431 498 V N 5.785 125.803 119.914 0.172 0.000 2.525 498 V HA 0.231 4.351 4.120 0.000 0.000 0.299 498 V C -0.087 175.963 176.094 -0.073 0.000 1.034 498 V CA -0.736 61.656 62.300 0.153 0.000 0.863 498 V CB 1.431 33.346 31.823 0.152 0.000 0.999 498 V HN 0.654 nan 8.190 nan 0.000 0.423 499 L N 4.901 126.135 121.223 0.018 0.000 2.416 499 L HA 0.431 4.771 4.340 0.000 0.000 0.272 499 L C -0.508 176.369 176.870 0.011 0.000 1.161 499 L CA 0.240 55.026 54.840 -0.091 0.000 0.845 499 L CB 0.446 42.422 42.059 -0.138 0.000 1.119 499 L HN 0.493 nan 8.230 nan 0.000 0.464 500 F N 4.164 124.109 119.950 -0.008 0.000 2.385 500 F HA 0.389 4.916 4.527 0.000 0.000 0.360 500 F C -0.005 175.730 175.800 -0.109 0.000 1.122 500 F CA -0.923 57.065 58.000 -0.021 0.000 1.090 500 F CB 1.107 40.137 39.000 0.050 0.000 1.150 500 F HN 0.207 nan 8.300 nan 0.000 0.472 501 L N 4.114 125.325 121.223 -0.019 0.000 2.295 501 L HA 0.309 4.649 4.340 0.000 0.000 0.281 501 L C 0.625 177.473 176.870 -0.037 0.000 1.018 501 L CA -0.330 54.399 54.840 -0.185 0.000 0.841 501 L CB 1.489 43.226 42.059 -0.536 0.000 1.218 501 L HN 0.665 nan 8.230 nan 0.000 0.424 502 T N -3.399 111.183 114.554 0.047 0.000 3.044 502 T HA 0.092 4.442 4.350 0.000 0.000 0.260 502 T C 0.257 174.963 174.700 0.011 0.000 1.019 502 T CA -0.361 61.751 62.100 0.021 0.000 0.921 502 T CB 0.375 69.262 68.868 0.031 0.000 1.053 502 T HN 0.421 nan 8.240 nan 0.000 0.533 503 D N 1.736 122.150 120.400 0.022 0.000 2.175 503 D HA 0.292 4.932 4.640 0.000 0.000 0.248 503 D C -1.799 174.493 176.300 -0.014 0.000 1.047 503 D CA -2.163 51.835 54.000 -0.003 0.000 0.883 503 D CB 2.498 43.297 40.800 -0.002 0.000 1.180 503 D HN -0.141 nan 8.370 nan 0.000 0.438 504 P HA -0.081 nan 4.420 nan 0.000 0.217 504 P C 1.204 178.511 177.300 0.012 0.000 1.148 504 P CA 1.114 64.202 63.100 -0.021 0.000 0.828 504 P CB -0.034 31.642 31.700 -0.040 0.000 0.783 505 I N -5.622 114.961 120.570 0.021 0.000 3.875 505 I HA 0.148 4.318 4.170 0.000 0.000 0.329 505 I C 0.861 177.088 176.117 0.184 0.000 1.295 505 I CA 0.413 61.787 61.300 0.123 0.000 1.129 505 I CB -0.215 37.799 38.000 0.024 0.000 1.008 505 I HN -0.245 nan 8.210 nan 0.000 0.413 506 D N 2.283 122.729 120.400 0.077 0.000 2.103 506 D HA -0.220 4.420 4.640 0.000 0.000 0.199 506 D C 1.921 178.198 176.300 -0.038 0.000 0.978 506 D CA 1.681 55.696 54.000 0.024 0.000 0.829 506 D CB 0.066 40.803 40.800 -0.105 0.000 0.981 506 D HN 0.634 nan 8.370 nan 0.000 0.464 507 E N -0.240 119.926 120.200 -0.057 0.000 2.085 507 E HA -0.253 4.097 4.350 0.000 0.000 0.194 507 E C 2.090 178.762 176.600 0.119 0.000 0.994 507 E CA 0.890 57.271 56.400 -0.032 0.000 0.801 507 E CB -0.266 29.449 29.700 0.026 0.000 0.743 507 E HN 0.227 nan 8.360 nan 0.000 0.453 508 Y N 0.516 120.820 120.300 0.007 0.000 2.352 508 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 508 Y C 1.995 177.865 175.900 -0.050 0.000 1.136 508 Y CA 1.126 59.174 58.100 -0.087 0.000 1.227 508 Y CB -0.575 37.719 38.460 -0.278 0.000 0.991 508 Y HN 0.194 nan 8.280 nan 0.000 0.545 509 A N -0.640 122.258 122.820 0.130 0.000 1.898 509 A HA -0.129 4.191 4.320 0.000 0.000 0.216 509 A C 1.992 179.613 177.584 0.062 0.000 1.181 509 A CA 1.482 53.606 52.037 0.145 0.000 0.620 509 A CB -1.241 17.937 19.000 0.297 0.000 0.819 509 A HN 0.406 nan 8.150 nan 0.000 0.442 510 F N 1.143 120.979 119.950 -0.190 0.000 2.146 510 F HA -0.114 4.413 4.527 0.000 0.000 0.298 510 F C 2.916 178.616 175.800 -0.168 0.000 1.096 510 F CA 1.730 59.574 58.000 -0.260 0.000 1.275 510 F CB -0.955 37.717 39.000 -0.546 0.000 1.008 510 F HN 0.381 nan 8.300 nan 0.000 0.480 511 T N -3.119 111.458 114.554 0.039 0.000 3.035 511 T HA -0.102 4.248 4.350 0.000 0.000 0.268 511 T C 1.694 176.313 174.700 -0.136 0.000 1.109 511 T CA 0.702 62.796 62.100 -0.010 0.000 1.119 511 T CB -0.100 68.797 68.868 0.049 0.000 0.900 511 T HN 0.127 nan 8.240 nan 0.000 0.503 512 Q N 0.342 119.981 119.800 -0.268 0.000 2.269 512 Q HA 0.312 4.653 4.340 0.000 0.000 0.201 512 Q C 2.282 178.166 176.000 -0.193 0.000 0.946 512 Q CA 0.550 56.161 55.803 -0.320 0.000 0.877 512 Q CB -0.221 28.220 28.738 -0.496 0.000 0.963 512 Q HN 0.507 nan 8.270 nan 0.000 0.472 513 L N -0.007 121.110 121.223 -0.177 0.000 2.095 513 L HA -0.151 4.189 4.340 0.000 0.000 0.204 513 L C 1.185 177.976 176.870 -0.131 0.000 1.080 513 L CA 1.006 55.750 54.840 -0.160 0.000 0.759 513 L CB 0.041 41.958 42.059 -0.237 0.000 0.914 513 L HN 0.214 nan 8.230 nan 0.000 0.439 514 K N -0.873 119.451 120.400 -0.126 0.000 9.188 514 K HA -0.271 4.049 4.320 0.000 0.000 0.503 514 K C 0.325 176.873 176.600 -0.087 0.000 0.367 514 K CA 2.188 58.425 56.287 -0.082 0.000 1.958 514 K CB -0.907 31.553 32.500 -0.066 0.000 0.698 514 K HN 0.577 nan 8.250 nan 0.000 1.029 515 E N 0.081 120.229 120.200 -0.087 0.000 2.410 515 E HA 0.623 4.973 4.350 0.000 0.000 0.269 515 E C -1.237 175.353 176.600 -0.016 0.000 0.937 515 E CA -0.962 55.400 56.400 -0.063 0.000 0.793 515 E CB 1.863 31.527 29.700 -0.059 0.000 1.314 515 E HN 0.110 nan 8.360 nan 0.000 0.447 516 F N 0.693 120.543 119.950 -0.167 0.000 2.562 516 F HA 0.262 4.789 4.527 0.000 0.000 0.319 516 F C -0.537 175.203 175.800 -0.099 0.000 1.154 516 F CA -0.499 57.409 58.000 -0.154 0.000 0.931 516 F CB 1.540 40.421 39.000 -0.199 0.000 1.198 516 F HN 0.812 nan 8.300 nan 0.000 0.444 517 E N 4.170 123.986 120.200 -0.640 0.000 2.294 517 E HA -0.253 4.097 4.350 0.000 0.000 0.228 517 E C 1.108 177.607 176.600 -0.170 0.000 1.253 517 E CA 1.008 57.151 56.400 -0.428 0.000 0.716 517 E CB -1.280 28.140 29.700 -0.467 0.000 1.184 517 E HN 1.293 nan 8.360 nan 0.000 0.374 518 G N -0.657 108.065 108.800 -0.130 0.000 2.205 518 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 518 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 518 G C 0.133 175.006 174.900 -0.044 0.000 0.980 518 G CA 0.647 45.702 45.100 -0.074 0.000 0.632 518 G HN 0.137 nan 8.290 nan 0.000 0.533 519 K N 1.291 121.678 120.400 -0.023 0.000 2.159 519 K HA 0.565 4.885 4.320 0.000 0.000 0.266 519 K C 0.218 176.791 176.600 -0.044 0.000 0.975 519 K CA -0.383 55.892 56.287 -0.020 0.000 0.865 519 K CB 1.416 33.930 32.500 0.023 0.000 1.087 519 K HN 0.113 nan 8.250 nan 0.000 0.446 520 T N 2.512 117.017 114.554 -0.081 0.000 2.918 520 T HA 0.244 4.594 4.350 0.000 0.000 0.302 520 T C 0.541 175.164 174.700 -0.128 0.000 1.045 520 T CA -0.327 61.716 62.100 -0.094 0.000 1.114 520 T CB 0.384 69.194 68.868 -0.096 0.000 0.965 520 T HN 0.224 nan 8.240 nan 0.000 0.540 521 L N 3.196 124.373 121.223 -0.076 0.000 2.275 521 L HA 0.580 4.920 4.340 0.000 0.000 0.288 521 L C -0.641 176.269 176.870 0.066 0.000 1.046 521 L CA -0.702 54.144 54.840 0.010 0.000 0.805 521 L CB 1.272 43.341 42.059 0.017 0.000 1.193 521 L HN 0.327 nan 8.230 nan 0.000 0.426 522 V N 2.371 122.270 119.914 -0.025 0.000 2.524 522 V HA 0.178 4.298 4.120 0.000 0.000 0.297 522 V C -0.468 175.341 176.094 -0.475 0.000 1.035 522 V CA -0.792 61.398 62.300 -0.182 0.000 0.867 522 V CB 2.022 33.693 31.823 -0.253 0.000 1.004 522 V HN 0.636 nan 8.190 nan 0.000 0.426 523 D N 4.448 124.466 120.400 -0.638 0.000 2.371 523 D HA 0.121 4.761 4.640 0.000 0.000 0.256 523 D C 1.257 177.307 176.300 -0.417 0.000 1.193 523 D CA -0.248 53.221 54.000 -0.885 0.000 0.881 523 D CB 1.325 41.803 40.800 -0.536 0.000 1.143 523 D HN 0.662 nan 8.370 nan 0.000 0.473 524 I N 1.335 121.697 120.570 -0.346 0.000 3.456 524 I HA -0.033 4.137 4.170 0.000 0.000 0.291 524 I C 0.910 176.816 176.117 -0.352 0.000 1.307 524 I CA 0.434 61.631 61.300 -0.173 0.000 1.333 524 I CB -0.462 37.513 38.000 -0.041 0.000 1.032 524 I HN 0.242 nan 8.210 nan 0.000 0.506 525 T N -2.804 111.431 114.554 -0.531 0.000 3.266 525 T HA 0.420 4.770 4.350 0.000 0.000 0.278 525 T C 0.352 174.861 174.700 -0.318 0.000 1.010 525 T CA -0.649 60.988 62.100 -0.772 0.000 0.909 525 T CB 0.249 68.501 68.868 -1.027 0.000 1.122 525 T HN 0.182 nan 8.240 nan 0.000 0.536 526 K N 0.554 120.845 120.400 -0.181 0.000 1.857 526 K HA 0.451 4.771 4.320 0.000 0.000 0.252 526 K C -0.526 176.057 176.600 -0.029 0.000 0.924 526 K CA -0.768 55.467 56.287 -0.086 0.000 0.788 526 K CB -0.089 32.357 32.500 -0.090 0.000 1.861 526 K HN 0.032 nan 8.250 nan 0.000 0.658 527 D N 0.000 120.391 120.400 -0.015 0.000 6.856 527 D HA 0.000 4.640 4.640 0.000 0.000 0.175 527 D CA 0.000 54.004 54.000 0.007 0.000 0.868 527 D CB 0.000 40.803 40.800 0.006 0.000 0.688 527 D HN 0.000 nan 8.370 nan 0.000 0.683