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 3pry_1_A DATA FIRST_RESID 284 DATA SEQUENCE KTKPIWTRNP DDITQEEYGE FYKSLTNDWE DHLAVKHFSV EGQLEFRALL DATA SEQUENCE FIPRRAPFXX XXXXXXKNNI KLYVRRVFIM DSCDELIPEY LNFIRGVVDS DATA SEQUENCE EDLPLNISRE MLQQSKILKV IRKNIVKKCL ELFSELAEDK ENYKKFYEAF DATA SEQUENCE SKNLKLGIHE DSTNRRRLSE LLRYHTSQSG DEMTSLSEYV SRMKETQKSI DATA SEQUENCE YYITGESKEQ VANSAFVERV RKRGFEVVYM TEPIDEYCVQ QLKEFDGKSL DATA SEQUENCE VSVTKEGLEL AEN 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 284 K HA 0.000 nan 4.320 nan 0.000 0.191 284 K C 0.000 176.561 176.600 -0.064 0.000 0.988 284 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 284 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 285 T N -0.196 114.325 114.554 -0.055 0.000 2.792 285 T HA 0.128 4.479 4.350 0.001 0.000 0.268 285 T C 1.175 175.822 174.700 -0.088 0.000 1.059 285 T CA 2.065 64.132 62.100 -0.055 0.000 1.136 285 T CB -0.879 67.962 68.868 -0.044 0.000 0.846 285 T HN 1.213 nan 8.240 nan 0.000 0.489 286 K N 1.885 122.210 120.400 -0.124 0.000 2.221 286 K HA 0.690 5.011 4.320 0.001 0.000 0.258 286 K C -3.174 173.244 176.600 -0.303 0.000 0.944 286 K CA -2.634 53.537 56.287 -0.192 0.000 0.823 286 K CB 0.433 32.830 32.500 -0.171 0.000 1.113 286 K HN 0.185 nan 8.250 nan 0.000 0.431 287 P HA 0.183 nan 4.420 nan 0.000 0.268 287 P C 0.830 177.673 177.300 -0.762 0.000 1.205 287 P CA -0.495 62.118 63.100 -0.811 0.000 0.771 287 P CB 0.573 31.265 31.700 -1.681 0.000 0.858 288 I N 2.477 122.716 120.570 -0.551 0.000 2.236 288 I HA -0.255 3.916 4.170 0.001 0.000 0.249 288 I C 1.493 177.445 176.117 -0.276 0.000 1.102 288 I CA 1.559 62.635 61.300 -0.372 0.000 1.365 288 I CB -0.152 37.614 38.000 -0.389 0.000 1.051 288 I HN 0.525 nan 8.210 nan 0.000 0.420 289 W N 0.363 121.461 121.300 -0.336 0.000 2.519 289 W HA -0.068 4.593 4.660 0.002 0.000 0.266 289 W C 2.245 178.799 176.519 0.059 0.000 1.253 289 W CA 1.098 58.310 57.345 -0.221 0.000 1.274 289 W CB -1.677 27.590 29.460 -0.321 0.000 1.114 289 W HN 0.157 nan 8.180 nan 0.000 0.596 290 T N -1.409 112.937 114.554 -0.346 0.000 3.113 290 T HA 0.217 4.567 4.350 0.001 0.000 0.256 290 T C 0.877 175.509 174.700 -0.114 0.000 1.131 290 T CA -0.166 61.817 62.100 -0.195 0.000 1.074 290 T CB -0.228 68.450 68.868 -0.316 0.000 0.944 290 T HN 0.072 nan 8.240 nan 0.000 0.516 291 R N 1.736 122.191 120.500 -0.076 0.000 2.543 291 R HA 0.410 4.750 4.340 0.001 0.000 0.268 291 R C 0.146 176.407 176.300 -0.065 0.000 1.067 291 R CA -0.737 55.322 56.100 -0.069 0.000 1.142 291 R CB 0.257 30.510 30.300 -0.077 0.000 1.110 291 R HN 0.120 nan 8.270 nan 0.000 0.549 292 N N 1.672 120.320 118.700 -0.087 0.000 2.442 292 N HA 0.060 4.800 4.740 0.001 0.000 0.265 292 N C -1.908 173.558 175.510 -0.073 0.000 1.138 292 N CA -1.736 51.247 53.050 -0.111 0.000 0.956 292 N CB 1.202 39.641 38.487 -0.080 0.000 1.067 292 N HN 0.237 nan 8.380 nan 0.000 0.474 293 P HA -0.141 nan 4.420 nan 0.000 0.217 293 P C 0.470 177.811 177.300 0.070 0.000 1.148 293 P CA 1.178 64.322 63.100 0.074 0.000 0.834 293 P CB 0.376 32.098 31.700 0.037 0.000 0.783 294 D N -0.589 119.819 120.400 0.012 0.000 2.219 294 D HA -0.120 4.521 4.640 0.001 0.000 0.205 294 D C 0.582 176.885 176.300 0.005 0.000 0.970 294 D CA 1.290 55.298 54.000 0.014 0.000 0.851 294 D CB -0.380 40.417 40.800 -0.005 0.000 0.943 294 D HN 0.436 nan 8.370 nan 0.000 0.488 295 D N -0.703 119.688 120.400 -0.016 0.000 2.593 295 D HA 0.178 4.819 4.640 0.001 0.000 0.241 295 D C 0.076 176.341 176.300 -0.058 0.000 1.257 295 D CA -0.250 53.732 54.000 -0.029 0.000 0.828 295 D CB 0.002 40.782 40.800 -0.033 0.000 1.049 295 D HN 0.056 nan 8.370 nan 0.000 0.490 296 I N 1.425 121.947 120.570 -0.079 0.000 2.404 296 I HA 0.269 4.439 4.170 0.001 0.000 0.293 296 I C 0.664 176.675 176.117 -0.176 0.000 0.992 296 I CA -0.854 60.325 61.300 -0.203 0.000 1.149 296 I CB 1.927 39.680 38.000 -0.411 0.000 1.315 296 I HN 0.075 nan 8.210 nan 0.000 0.446 297 T N 1.999 116.467 114.554 -0.143 0.000 2.849 297 T HA 0.169 4.519 4.350 0.001 0.000 0.284 297 T C 0.855 175.570 174.700 0.025 0.000 1.004 297 T CA -0.567 61.517 62.100 -0.027 0.000 1.021 297 T CB 1.438 70.311 68.868 0.009 0.000 1.013 297 T HN 0.479 nan 8.240 nan 0.000 0.527 298 Q N 0.467 120.382 119.800 0.192 0.000 2.124 298 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 298 Q C 2.066 178.263 176.000 0.328 0.000 0.977 298 Q CA 1.731 57.756 55.803 0.369 0.000 0.850 298 Q CB -0.324 28.581 28.738 0.278 0.000 0.901 298 Q HN 0.810 nan 8.270 nan 0.000 0.429 299 E N 0.578 120.883 120.200 0.175 0.000 2.150 299 E HA -0.127 4.224 4.350 0.001 0.000 0.193 299 E C 1.800 178.489 176.600 0.148 0.000 0.985 299 E CA 0.791 57.277 56.400 0.144 0.000 0.814 299 E CB 0.056 29.806 29.700 0.083 0.000 0.752 299 E HN 0.427 nan 8.360 nan 0.000 0.466 300 E N -0.622 119.629 120.200 0.085 0.000 2.072 300 E HA -0.151 4.200 4.350 0.001 0.000 0.190 300 E C 1.514 178.199 176.600 0.142 0.000 0.982 300 E CA 0.666 57.093 56.400 0.046 0.000 0.803 300 E CB -0.128 29.521 29.700 -0.085 0.000 0.755 300 E HN 0.267 nan 8.360 nan 0.000 0.453 301 Y N 0.785 121.221 120.300 0.227 0.000 2.081 301 Y HA -0.199 4.352 4.550 0.001 0.000 0.280 301 Y C 2.590 178.694 175.900 0.340 0.000 1.163 301 Y CA 1.478 59.760 58.100 0.303 0.000 1.135 301 Y CB -1.178 37.432 38.460 0.251 0.000 0.970 301 Y HN 0.095 nan 8.280 nan 0.000 0.498 302 G N -0.462 108.686 108.800 0.580 0.000 2.446 302 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 302 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 302 G C 1.656 176.728 174.900 0.287 0.000 1.168 302 G CA 1.059 46.437 45.100 0.463 0.000 0.771 302 G HN 0.272 nan 8.290 nan 0.000 0.551 303 E N 0.028 120.363 120.200 0.225 0.000 2.051 303 E HA -0.116 4.235 4.350 0.001 0.000 0.192 303 E C 2.086 178.777 176.600 0.151 0.000 0.991 303 E CA 0.624 57.117 56.400 0.155 0.000 0.799 303 E CB -0.458 29.320 29.700 0.129 0.000 0.748 303 E HN 0.487 nan 8.360 nan 0.000 0.449 304 F N 0.622 120.625 119.950 0.088 0.000 2.134 304 F HA -0.265 4.263 4.527 0.001 0.000 0.299 304 F C 2.417 178.186 175.800 -0.050 0.000 1.097 304 F CA 1.409 59.452 58.000 0.070 0.000 1.264 304 F CB -0.468 38.637 39.000 0.175 0.000 1.001 304 F HN 0.047 nan 8.300 nan 0.000 0.479 305 Y N 1.279 121.460 120.300 -0.197 0.000 2.165 305 Y HA -0.274 4.277 4.550 0.001 0.000 0.286 305 Y C 2.303 177.987 175.900 -0.361 0.000 1.155 305 Y CA 2.311 60.034 58.100 -0.628 0.000 1.164 305 Y CB -0.558 37.361 38.460 -0.902 0.000 0.978 305 Y HN 0.020 nan 8.280 nan 0.000 0.513 306 K N -0.087 120.164 120.400 -0.248 0.000 2.097 306 K HA -0.141 4.180 4.320 0.001 0.000 0.206 306 K C 2.327 178.751 176.600 -0.293 0.000 1.049 306 K CA 1.698 57.834 56.287 -0.251 0.000 0.933 306 K CB -0.238 32.245 32.500 -0.027 0.000 0.717 306 K HN 0.491 nan 8.250 nan 0.000 0.442 307 S N 0.758 116.288 115.700 -0.284 0.000 2.414 307 S HA -0.084 4.386 4.470 0.001 0.000 0.227 307 S C 1.914 176.269 174.600 -0.408 0.000 1.022 307 S CA 0.544 58.574 58.200 -0.285 0.000 0.958 307 S CB -0.280 62.792 63.200 -0.212 0.000 0.797 307 S HN 0.170 nan 8.310 nan 0.000 0.493 308 L N 2.963 123.814 121.223 -0.619 0.000 2.046 308 L HA 0.004 4.345 4.340 0.001 0.000 0.208 308 L C 2.374 178.996 176.870 -0.414 0.000 1.077 308 L CA 2.346 56.834 54.840 -0.588 0.000 0.747 308 L CB -0.934 40.714 42.059 -0.687 0.000 0.896 308 L HN 0.630 nan 8.230 nan 0.000 0.432 309 T N -5.434 108.814 114.554 -0.511 0.000 3.010 309 T HA 0.167 4.517 4.350 0.001 0.000 0.257 309 T C 0.854 175.396 174.700 -0.263 0.000 1.020 309 T CA 0.225 62.085 62.100 -0.400 0.000 0.938 309 T CB -0.179 68.330 68.868 -0.597 0.000 1.049 309 T HN 0.366 nan 8.240 nan 0.000 0.522 310 N N 2.793 121.347 118.700 -0.243 0.000 2.741 310 N HA -0.113 4.628 4.740 0.001 0.000 0.251 310 N C -0.748 174.726 175.510 -0.061 0.000 1.112 310 N CA 1.574 54.549 53.050 -0.125 0.000 0.750 310 N CB -1.181 37.259 38.487 -0.077 0.000 1.119 310 N HN 0.911 nan 8.380 nan 0.000 0.561 311 D N -0.848 119.495 120.400 -0.094 0.000 2.385 311 D HA 0.227 4.868 4.640 0.001 0.000 0.254 311 D C 1.435 177.800 176.300 0.108 0.000 1.053 311 D CA -0.712 53.318 54.000 0.050 0.000 0.992 311 D CB 0.244 41.092 40.800 0.081 0.000 1.145 311 D HN 0.265 nan 8.370 nan 0.000 0.523 312 W N 0.168 121.491 121.300 0.037 0.000 3.114 312 W HA 0.251 4.912 4.660 0.001 0.000 0.279 312 W C -0.635 175.923 176.519 0.064 0.000 1.277 312 W CA -0.370 56.998 57.345 0.037 0.000 1.630 312 W CB 0.169 29.645 29.460 0.026 0.000 1.087 312 W HN 0.237 nan 8.180 nan 0.000 0.637 313 E N 2.345 122.108 120.200 -0.728 0.000 2.212 313 E HA 0.070 4.420 4.350 0.001 0.000 0.270 313 E C -0.405 176.061 176.600 -0.224 0.000 0.956 313 E CA -0.726 55.208 56.400 -0.777 0.000 0.825 313 E CB 1.533 30.794 29.700 -0.731 0.000 1.167 313 E HN -0.052 nan 8.360 nan 0.000 0.400 314 D N 0.460 120.728 120.400 -0.221 0.000 2.377 314 D HA -0.047 4.594 4.640 0.001 0.000 0.245 314 D C 0.291 176.398 176.300 -0.322 0.000 1.196 314 D CA -0.237 53.695 54.000 -0.113 0.000 0.962 314 D CB 0.300 41.007 40.800 -0.156 0.000 1.127 314 D HN 0.433 nan 8.370 nan 0.000 0.471 315 H N -0.511 118.218 119.070 -0.567 0.000 2.929 315 H HA -0.010 4.546 4.556 0.001 0.000 0.358 315 H C 0.725 175.916 175.328 -0.230 0.000 1.111 315 H CA -0.623 55.013 56.048 -0.687 0.000 1.409 315 H CB 0.627 30.051 29.762 -0.563 0.000 1.373 315 H HN 0.367 nan 8.280 nan 0.000 0.610 316 L N 1.686 122.883 121.223 -0.044 0.000 2.072 316 L HA 0.186 4.527 4.340 0.001 0.000 0.205 316 L C 0.770 177.715 176.870 0.125 0.000 1.079 316 L CA 1.921 56.778 54.840 0.028 0.000 0.752 316 L CB -0.491 41.649 42.059 0.135 0.000 0.906 316 L HN 0.977 nan 8.230 nan 0.000 0.436 317 A N -2.179 120.810 122.820 0.282 0.000 2.597 317 A HA 0.606 4.927 4.320 0.001 0.000 0.292 317 A C -1.705 175.973 177.584 0.156 0.000 1.057 317 A CA -0.041 52.141 52.037 0.241 0.000 0.674 317 A CB 1.013 20.083 19.000 0.116 0.000 1.278 317 A HN -0.034 nan 8.150 nan 0.000 0.416 318 V N 0.684 120.569 119.914 -0.049 0.000 2.971 318 V HA 0.923 5.043 4.120 0.001 0.000 0.309 318 V C -1.551 174.339 176.094 -0.339 0.000 1.130 318 V CA -0.605 61.459 62.300 -0.393 0.000 0.964 318 V CB 2.182 33.529 31.823 -0.793 0.000 1.029 318 V HN 1.263 nan 8.190 nan 0.000 0.427 319 K N 3.747 123.921 120.400 -0.377 0.000 2.507 319 K HA 0.562 4.882 4.320 0.001 0.000 0.251 319 K C -1.595 174.960 176.600 -0.074 0.000 0.943 319 K CA -0.399 55.783 56.287 -0.175 0.000 0.794 319 K CB 1.350 33.775 32.500 -0.125 0.000 1.188 319 K HN 0.962 nan 8.250 nan 0.000 0.428 320 H N 4.506 123.540 119.070 -0.060 0.000 2.744 320 H HA 0.626 5.183 4.556 0.001 0.000 0.339 320 H C -1.331 174.085 175.328 0.148 0.000 1.004 320 H CA -0.938 55.098 56.048 -0.020 0.000 1.257 320 H CB 0.686 30.428 29.762 -0.033 0.000 1.552 320 H HN 0.541 nan 8.280 nan 0.000 0.522 321 F N 1.739 121.742 119.950 0.089 0.000 2.711 321 F HA 0.611 5.139 4.527 0.001 0.000 0.313 321 F C -1.561 174.182 175.800 -0.095 0.000 1.141 321 F CA -1.008 56.950 58.000 -0.070 0.000 0.941 321 F CB 1.389 40.340 39.000 -0.081 0.000 1.349 321 F HN 0.384 nan 8.300 nan 0.000 0.464 322 S N 0.631 116.238 115.700 -0.155 0.000 2.568 322 S HA 0.864 5.335 4.470 0.001 0.000 0.293 322 S C -1.624 172.818 174.600 -0.262 0.000 1.089 322 S CA -0.735 57.267 58.200 -0.331 0.000 0.945 322 S CB 1.735 64.798 63.200 -0.228 0.000 1.077 322 S HN 0.784 nan 8.310 nan 0.000 0.485 323 V N 1.951 121.511 119.914 -0.589 0.000 2.513 323 V HA 0.641 4.762 4.120 0.001 0.000 0.299 323 V C -0.184 175.726 176.094 -0.307 0.000 1.035 323 V CA -0.414 61.627 62.300 -0.432 0.000 0.889 323 V CB 1.484 32.954 31.823 -0.588 0.000 0.988 323 V HN 1.041 nan 8.190 nan 0.000 0.440 324 E N 1.414 121.528 120.200 -0.143 0.000 2.459 324 E HA 0.764 5.115 4.350 0.001 0.000 0.275 324 E C 0.238 176.817 176.600 -0.035 0.000 0.987 324 E CA -0.081 56.272 56.400 -0.080 0.000 0.828 324 E CB 2.560 32.217 29.700 -0.072 0.000 1.428 324 E HN 0.935 nan 8.360 nan 0.000 0.457 325 G N 0.372 109.160 108.800 -0.019 0.000 2.846 325 G HA2 -0.242 3.719 3.960 0.001 0.000 0.225 325 G HA3 -0.242 3.719 3.960 0.001 0.000 0.225 325 G C 0.226 175.131 174.900 0.009 0.000 1.285 325 G CA -0.184 44.914 45.100 -0.004 0.000 1.055 325 G HN 0.392 nan 8.290 nan 0.000 0.579 326 Q N -0.143 119.669 119.800 0.019 0.000 2.403 326 Q HA 0.413 4.754 4.340 0.001 0.000 0.203 326 Q C 0.249 176.276 176.000 0.045 0.000 0.932 326 Q CA 0.649 56.468 55.803 0.027 0.000 0.945 326 Q CB 0.668 29.421 28.738 0.025 0.000 1.045 326 Q HN 0.465 nan 8.270 nan 0.000 0.511 327 L N 0.012 121.271 121.223 0.060 0.000 2.445 327 L HA 0.390 4.731 4.340 0.001 0.000 0.262 327 L C -1.366 175.561 176.870 0.097 0.000 0.974 327 L CA -0.361 54.542 54.840 0.104 0.000 0.822 327 L CB 2.478 44.634 42.059 0.161 0.000 1.339 327 L HN -0.146 nan 8.230 nan 0.000 0.409 328 E N 3.772 124.047 120.200 0.125 0.000 2.244 328 E HA 0.580 4.931 4.350 0.001 0.000 0.260 328 E C -1.900 174.808 176.600 0.180 0.000 0.884 328 E CA -0.474 55.964 56.400 0.065 0.000 0.777 328 E CB 1.268 30.987 29.700 0.031 0.000 1.197 328 E HN 0.424 nan 8.360 nan 0.000 0.416 329 F N 1.028 120.972 119.950 -0.010 0.000 2.686 329 F HA 0.652 5.180 4.527 0.002 0.000 0.311 329 F C -1.319 174.431 175.800 -0.084 0.000 1.128 329 F CA -1.144 56.839 58.000 -0.028 0.000 0.946 329 F CB 1.190 40.170 39.000 -0.034 0.000 1.336 329 F HN 0.172 nan 8.300 nan 0.000 0.457 330 R N 1.254 121.784 120.500 0.050 0.000 2.740 330 R HA 0.894 5.235 4.340 0.001 0.000 0.282 330 R C -1.475 174.764 176.300 -0.102 0.000 0.969 330 R CA -1.345 54.686 56.100 -0.115 0.000 0.918 330 R CB 2.203 32.543 30.300 0.067 0.000 1.175 330 R HN 0.994 nan 8.270 nan 0.000 0.464 331 A N 2.363 124.924 122.820 -0.431 0.000 2.398 331 A HA 0.546 4.867 4.320 0.001 0.000 0.301 331 A C -1.695 175.722 177.584 -0.278 0.000 1.041 331 A CA -0.591 51.211 52.037 -0.391 0.000 0.711 331 A CB 1.474 20.166 19.000 -0.513 0.000 1.240 331 A HN 0.440 nan 8.150 nan 0.000 0.420 332 L N 3.488 124.565 121.223 -0.245 0.000 2.316 332 L HA 0.717 5.058 4.340 0.001 0.000 0.280 332 L C -1.329 175.311 176.870 -0.383 0.000 1.006 332 L CA -0.424 54.189 54.840 -0.380 0.000 0.836 332 L CB 0.614 42.405 42.059 -0.446 0.000 1.221 332 L HN 0.614 nan 8.230 nan 0.000 0.418 333 L N 5.169 126.100 121.223 -0.486 0.000 2.365 333 L HA 0.610 4.950 4.340 0.001 0.000 0.273 333 L C -1.169 175.347 176.870 -0.590 0.000 1.000 333 L CA -0.483 54.145 54.840 -0.354 0.000 0.819 333 L CB 1.903 43.887 42.059 -0.126 0.000 1.284 333 L HN 0.366 nan 8.230 nan 0.000 0.418 334 F N 2.444 122.398 119.950 0.006 0.000 2.540 334 F HA 0.543 5.071 4.527 0.001 0.000 0.317 334 F C 0.034 175.871 175.800 0.062 0.000 1.104 334 F CA -0.587 57.412 58.000 -0.001 0.000 0.913 334 F CB 1.828 40.882 39.000 0.090 0.000 1.170 334 F HN 0.179 nan 8.300 nan 0.000 0.450 335 I N 5.355 126.084 120.570 0.266 0.000 2.325 335 I HA 0.287 4.458 4.170 0.001 0.000 0.291 335 I C -2.195 174.076 176.117 0.257 0.000 1.019 335 I CA -1.915 59.568 61.300 0.306 0.000 1.302 335 I CB 1.082 39.282 38.000 0.333 0.000 1.401 335 I HN 0.253 nan 8.210 nan 0.000 0.485 336 P HA 0.227 nan 4.420 nan 0.000 0.275 336 P C 0.105 177.594 177.300 0.315 0.000 1.266 336 P CA -0.361 62.898 63.100 0.265 0.000 0.793 336 P CB 0.730 32.688 31.700 0.430 0.000 1.074 337 R N -0.590 120.005 120.500 0.159 0.000 2.210 337 R HA 0.114 4.455 4.340 0.001 0.000 0.203 337 R C 0.514 176.822 176.300 0.013 0.000 1.010 337 R CA 0.664 56.809 56.100 0.074 0.000 1.008 337 R CB 0.085 30.369 30.300 -0.027 0.000 0.923 337 R HN 0.373 nan 8.270 nan 0.000 0.469 338 R N 0.098 120.644 120.500 0.076 0.000 2.803 338 R HA 0.438 4.779 4.340 0.001 0.000 0.276 338 R C -0.821 175.483 176.300 0.007 0.000 0.978 338 R CA -0.998 55.071 56.100 -0.051 0.000 0.939 338 R CB 1.343 31.662 30.300 0.031 0.000 1.179 338 R HN -0.008 nan 8.270 nan 0.000 0.472 339 A N 3.099 125.745 122.820 -0.291 0.000 2.454 339 A HA 0.339 4.660 4.320 0.001 0.000 0.260 339 A C -1.352 176.331 177.584 0.166 0.000 1.106 339 A CA -0.905 51.109 52.037 -0.037 0.000 0.780 339 A CB -0.018 18.787 19.000 -0.324 0.000 1.044 339 A HN 0.426 nan 8.150 nan 0.000 0.498 340 P HA -0.089 nan 4.420 nan 0.000 0.215 340 P C 0.562 178.034 177.300 0.287 0.000 1.157 340 P CA 0.917 64.163 63.100 0.243 0.000 0.868 340 P CB -0.087 31.745 31.700 0.221 0.000 0.788 351 N N 2.961 121.679 118.700 0.030 0.000 3.245 351 N HA 0.206 4.947 4.740 0.001 0.000 0.296 351 N C 0.648 176.179 175.510 0.034 0.000 1.254 351 N CA 0.298 53.366 53.050 0.031 0.000 1.190 351 N CB -0.744 37.763 38.487 0.034 0.000 1.460 351 N HN 0.643 nan 8.380 nan 0.000 0.538 352 N N -0.057 118.660 118.700 0.027 0.000 2.510 352 N HA 0.064 4.805 4.740 0.001 0.000 0.186 352 N C -0.329 175.200 175.510 0.031 0.000 1.051 352 N CA 0.413 53.480 53.050 0.028 0.000 0.877 352 N CB 0.519 39.017 38.487 0.017 0.000 1.183 352 N HN 0.337 nan 8.380 nan 0.000 0.443 353 I N 2.238 122.820 120.570 0.021 0.000 2.330 353 I HA 0.270 4.441 4.170 0.001 0.000 0.289 353 I C 0.013 176.167 176.117 0.063 0.000 1.001 353 I CA -0.584 60.733 61.300 0.028 0.000 1.193 353 I CB 1.388 39.382 38.000 -0.010 0.000 1.345 353 I HN -0.068 nan 8.210 nan 0.000 0.461 354 K N 4.996 125.463 120.400 0.112 0.000 2.412 354 K HA 0.232 4.553 4.320 0.001 0.000 0.281 354 K C -0.497 176.229 176.600 0.210 0.000 1.027 354 K CA -0.377 56.052 56.287 0.236 0.000 0.989 354 K CB 0.965 33.658 32.500 0.322 0.000 0.935 354 K HN 0.325 nan 8.250 nan 0.000 0.475 355 L N 4.689 126.003 121.223 0.152 0.000 2.296 355 L HA 0.342 4.682 4.340 0.001 0.000 0.286 355 L C -1.513 175.393 176.870 0.060 0.000 1.023 355 L CA -0.198 54.683 54.840 0.068 0.000 0.812 355 L CB 0.456 42.481 42.059 -0.057 0.000 1.223 355 L HN 0.459 nan 8.230 nan 0.000 0.421 356 Y N 3.485 123.764 120.300 -0.034 0.000 2.446 356 Y HA 0.671 5.221 4.550 0.001 0.000 0.338 356 Y C -0.354 175.560 175.900 0.024 0.000 1.055 356 Y CA -0.974 57.146 58.100 0.033 0.000 1.101 356 Y CB 2.279 40.779 38.460 0.066 0.000 1.221 356 Y HN 0.260 nan 8.280 nan 0.000 0.460 357 V N 3.983 123.987 119.914 0.149 0.000 2.407 357 V HA 0.345 4.466 4.120 0.001 0.000 0.291 357 V C -0.296 175.890 176.094 0.153 0.000 1.018 357 V CA -1.205 61.163 62.300 0.113 0.000 0.842 357 V CB 1.268 33.111 31.823 0.033 0.000 0.996 357 V HN 0.793 nan 8.190 nan 0.000 0.426 358 R N 4.731 125.330 120.500 0.165 0.000 3.251 358 R HA -0.205 4.135 4.340 0.001 0.000 0.249 358 R C 0.724 177.152 176.300 0.213 0.000 0.949 358 R CA 0.588 56.783 56.100 0.158 0.000 0.645 358 R CB -1.246 29.114 30.300 0.102 0.000 1.065 358 R HN 0.846 nan 8.270 nan 0.000 0.452 359 R N -3.591 117.111 120.500 0.337 0.000 3.946 359 R HA -0.206 4.135 4.340 0.001 0.000 0.329 359 R C -0.412 176.197 176.300 0.514 0.000 1.209 359 R CA 1.330 57.717 56.100 0.479 0.000 0.909 359 R CB -1.764 28.709 30.300 0.288 0.000 1.355 359 R HN 0.175 nan 8.270 nan 0.000 0.539 360 V N 2.023 122.151 119.914 0.357 0.000 2.370 360 V HA 0.271 4.391 4.120 0.001 0.000 0.283 360 V C 0.242 176.324 176.094 -0.020 0.000 1.023 360 V CA -0.781 61.638 62.300 0.199 0.000 0.857 360 V CB 1.140 33.019 31.823 0.093 0.000 0.985 360 V HN 0.158 nan 8.190 nan 0.000 0.443 361 F N 6.117 125.779 119.950 -0.479 0.000 2.578 361 F HA 0.201 4.728 4.527 0.001 0.000 0.376 361 F C 0.826 176.403 175.800 -0.371 0.000 1.085 361 F CA 0.149 57.631 58.000 -0.862 0.000 1.260 361 F CB 0.494 39.036 39.000 -0.763 0.000 1.095 361 F HN 0.330 nan 8.300 nan 0.000 0.573 362 I N 5.351 125.320 120.570 -1.001 0.000 3.366 362 I HA 0.167 4.338 4.170 0.001 0.000 0.267 362 I C 0.240 175.743 176.117 -1.023 0.000 1.149 362 I CA 0.786 61.639 61.300 -0.746 0.000 1.436 362 I CB -0.529 37.235 38.000 -0.394 0.000 1.379 362 I HN 0.706 nan 8.210 nan 0.000 0.460 363 M N -1.515 117.413 119.600 -1.120 0.000 2.694 363 M HA 0.382 4.863 4.480 0.001 0.000 0.276 363 M C -1.045 175.095 176.300 -0.268 0.000 1.167 363 M CA -0.485 54.385 55.300 -0.716 0.000 0.849 363 M CB 2.415 34.816 32.600 -0.331 0.000 1.705 363 M HN -0.203 nan 8.290 nan 0.000 0.504 364 D N 0.484 120.911 120.400 0.046 0.000 2.349 364 D HA 0.183 4.823 4.640 0.001 0.000 0.214 364 D C 0.644 176.973 176.300 0.048 0.000 1.063 364 D CA 1.113 55.212 54.000 0.165 0.000 0.847 364 D CB 0.549 41.481 40.800 0.221 0.000 0.933 364 D HN 0.652 nan 8.370 nan 0.000 0.513 365 S N -0.937 114.759 115.700 -0.008 0.000 2.651 365 S HA 0.135 4.606 4.470 0.001 0.000 0.246 365 S C 0.548 175.127 174.600 -0.036 0.000 1.039 365 S CA -0.683 57.508 58.200 -0.015 0.000 1.013 365 S CB -0.796 62.395 63.200 -0.015 0.000 0.861 365 S HN 0.225 nan 8.310 nan 0.000 0.485 366 C N 3.114 122.386 119.300 -0.047 0.000 2.573 366 C HA 0.219 4.680 4.460 0.001 0.000 0.369 366 C C 1.415 176.379 174.990 -0.044 0.000 1.205 366 C CA -0.128 58.857 59.018 -0.056 0.000 1.535 366 C CB -1.687 26.010 27.740 -0.072 0.000 2.159 366 C HN 0.568 nan 8.230 nan 0.000 0.558 367 D N 2.234 122.613 120.400 -0.036 0.000 2.144 367 D HA -0.102 4.538 4.640 0.001 0.000 0.200 367 D C 1.693 177.973 176.300 -0.033 0.000 0.978 367 D CA 1.473 55.456 54.000 -0.027 0.000 0.833 367 D CB 0.118 40.907 40.800 -0.017 0.000 0.961 367 D HN 0.748 nan 8.370 nan 0.000 0.470 368 E N 0.410 120.587 120.200 -0.038 0.000 2.463 368 E HA -0.076 4.275 4.350 0.001 0.000 0.201 368 E C 2.016 178.584 176.600 -0.053 0.000 1.045 368 E CA 0.101 56.477 56.400 -0.040 0.000 0.872 368 E CB -0.085 29.589 29.700 -0.043 0.000 0.797 368 E HN 0.309 nan 8.360 nan 0.000 0.538 369 L N -0.132 121.053 121.223 -0.064 0.000 2.156 369 L HA 0.097 4.438 4.340 0.001 0.000 0.208 369 L C 0.935 177.759 176.870 -0.076 0.000 1.095 369 L CA 0.578 55.370 54.840 -0.080 0.000 0.770 369 L CB 0.266 42.276 42.059 -0.082 0.000 0.914 369 L HN 0.151 nan 8.230 nan 0.000 0.439 370 I N -1.384 119.142 120.570 -0.073 0.000 2.827 370 I HA 0.325 4.496 4.170 0.001 0.000 0.298 370 I C -2.490 173.574 176.117 -0.088 0.000 1.235 370 I CA -2.035 59.205 61.300 -0.100 0.000 1.021 370 I CB 2.722 40.642 38.000 -0.132 0.000 1.259 370 I HN -0.252 nan 8.210 nan 0.000 0.427 371 P HA 0.163 nan 4.420 nan 0.000 0.272 371 P C 0.007 177.270 177.300 -0.062 0.000 1.230 371 P CA -0.026 63.052 63.100 -0.036 0.000 0.788 371 P CB 0.713 32.437 31.700 0.040 0.000 0.949 372 E N 1.036 121.267 120.200 0.052 0.000 2.118 372 E HA -0.235 4.116 4.350 0.001 0.000 0.195 372 E C 1.614 178.280 176.600 0.109 0.000 0.992 372 E CA 1.498 57.942 56.400 0.074 0.000 0.804 372 E CB -0.817 28.954 29.700 0.119 0.000 0.741 372 E HN 0.619 nan 8.360 nan 0.000 0.458 373 Y N -0.918 119.445 120.300 0.105 0.000 2.497 373 Y HA 0.073 4.623 4.550 0.001 0.000 0.292 373 Y C 1.106 177.127 175.900 0.201 0.000 1.137 373 Y CA 0.604 58.804 58.100 0.166 0.000 1.285 373 Y CB -0.269 38.299 38.460 0.181 0.000 0.991 373 Y HN -0.038 nan 8.280 nan 0.000 0.556 374 L N 2.175 123.102 121.223 -0.493 0.000 2.728 374 L HA 0.114 4.455 4.340 0.001 0.000 0.235 374 L C 1.142 177.740 176.870 -0.453 0.000 1.197 374 L CA -0.026 54.466 54.840 -0.581 0.000 0.992 374 L CB -0.484 41.157 42.059 -0.695 0.000 1.263 374 L HN 0.329 nan 8.230 nan 0.000 0.484 375 N N 0.517 119.130 118.700 -0.146 0.000 2.585 375 N HA -0.255 4.486 4.740 0.001 0.000 0.188 375 N C 1.408 176.917 175.510 -0.000 0.000 1.102 375 N CA 0.974 53.991 53.050 -0.056 0.000 0.920 375 N CB -0.636 37.880 38.487 0.049 0.000 0.963 375 N HN 0.539 nan 8.380 nan 0.000 0.447 376 F N -0.685 119.237 119.950 -0.046 0.000 2.558 376 F HA 0.359 4.886 4.527 0.001 0.000 0.298 376 F C 0.536 176.281 175.800 -0.092 0.000 1.119 376 F CA -0.699 57.241 58.000 -0.100 0.000 1.451 376 F CB -0.218 38.548 39.000 -0.390 0.000 1.091 376 F HN -0.207 nan 8.300 nan 0.000 0.563 377 I N 3.658 123.876 120.570 -0.586 0.000 2.618 377 I HA 0.124 4.295 4.170 0.001 0.000 0.284 377 I C 0.145 176.237 176.117 -0.042 0.000 1.146 377 I CA 0.082 61.192 61.300 -0.316 0.000 1.425 377 I CB 0.111 37.869 38.000 -0.403 0.000 1.383 377 I HN 0.212 nan 8.210 nan 0.000 0.562 378 R N 4.457 125.037 120.500 0.134 0.000 2.562 378 R HA 0.835 5.176 4.340 0.001 0.000 0.298 378 R C 0.138 176.616 176.300 0.296 0.000 0.961 378 R CA -0.689 55.534 56.100 0.206 0.000 0.881 378 R CB 2.034 32.507 30.300 0.287 0.000 1.159 378 R HN 0.915 nan 8.270 nan 0.000 0.450 379 G N -0.186 108.744 108.800 0.216 0.000 2.325 379 G HA2 0.358 4.319 3.960 0.001 0.000 0.295 379 G HA3 0.358 4.319 3.960 0.001 0.000 0.295 379 G C -1.583 173.378 174.900 0.102 0.000 1.274 379 G CA -0.104 45.136 45.100 0.233 0.000 0.857 379 G HN 0.511 nan 8.290 nan 0.000 0.499 380 V N -2.502 117.404 119.914 -0.013 0.000 2.876 380 V HA 0.919 5.040 4.120 0.001 0.000 0.312 380 V C -0.852 175.089 176.094 -0.255 0.000 1.085 380 V CA -1.000 61.189 62.300 -0.185 0.000 0.945 380 V CB 1.563 33.057 31.823 -0.548 0.000 1.017 380 V HN 1.071 nan 8.190 nan 0.000 0.428 381 V N 2.896 122.697 119.914 -0.188 0.000 2.588 381 V HA 0.615 4.736 4.120 0.001 0.000 0.304 381 V C -1.169 174.867 176.094 -0.097 0.000 1.042 381 V CA -0.145 62.070 62.300 -0.141 0.000 0.877 381 V CB 1.775 33.538 31.823 -0.099 0.000 0.996 381 V HN 1.072 nan 8.190 nan 0.000 0.425 382 D N 2.656 123.035 120.400 -0.035 0.000 2.469 382 D HA 0.342 4.983 4.640 0.001 0.000 0.251 382 D C -0.563 175.853 176.300 0.193 0.000 1.173 382 D CA 0.066 54.136 54.000 0.116 0.000 0.882 382 D CB 1.935 42.867 40.800 0.220 0.000 1.129 382 D HN 0.519 nan 8.370 nan 0.000 0.549 383 S N 2.954 118.746 115.700 0.153 0.000 2.462 383 S HA 0.207 4.678 4.470 0.001 0.000 0.294 383 S C 0.885 175.568 174.600 0.139 0.000 1.144 383 S CA -0.448 57.842 58.200 0.151 0.000 1.088 383 S CB 1.501 64.720 63.200 0.032 0.000 1.009 383 S HN 0.401 nan 8.310 nan 0.000 0.484 384 E N 2.457 122.744 120.200 0.144 0.000 2.435 384 E HA -0.011 4.340 4.350 0.001 0.000 0.195 384 E C 0.115 176.761 176.600 0.078 0.000 1.029 384 E CA 0.629 57.092 56.400 0.105 0.000 0.865 384 E CB 0.258 30.012 29.700 0.091 0.000 0.833 384 E HN 0.742 nan 8.360 nan 0.000 0.510 385 D N -0.420 120.026 120.400 0.076 0.000 2.422 385 D HA 0.066 4.706 4.640 0.001 0.000 0.218 385 D C 1.013 177.330 176.300 0.028 0.000 1.047 385 D CA -0.103 53.928 54.000 0.052 0.000 0.885 385 D CB 0.952 41.788 40.800 0.060 0.000 1.035 385 D HN 0.126 nan 8.370 nan 0.000 0.502 386 L N 1.917 123.151 121.223 0.017 0.000 2.479 386 L HA 0.118 4.459 4.340 0.001 0.000 0.270 386 L C -1.833 175.037 176.870 -0.001 0.000 1.236 386 L CA -1.080 53.757 54.840 -0.005 0.000 0.823 386 L CB -0.030 42.014 42.059 -0.024 0.000 1.098 386 L HN -0.202 nan 8.230 nan 0.000 0.500 387 P HA 0.202 nan 4.420 nan 0.000 0.293 387 P C -0.138 177.150 177.300 -0.019 0.000 1.304 387 P CA -0.469 62.624 63.100 -0.012 0.000 0.767 387 P CB 0.627 32.317 31.700 -0.015 0.000 1.247 388 L N 0.354 121.566 121.223 -0.019 0.000 3.110 388 L HA 0.246 4.587 4.340 0.001 0.000 0.266 388 L C 0.786 177.636 176.870 -0.033 0.000 1.257 388 L CA 0.266 55.091 54.840 -0.025 0.000 1.038 388 L CB -0.497 41.555 42.059 -0.012 0.000 1.395 388 L HN 0.374 nan 8.230 nan 0.000 0.566 389 N N -0.562 118.116 118.700 -0.036 0.000 2.171 389 N HA 0.031 4.772 4.740 0.001 0.000 0.212 389 N C 0.685 176.180 175.510 -0.025 0.000 1.184 389 N CA 0.077 53.107 53.050 -0.033 0.000 0.888 389 N CB 0.044 38.505 38.487 -0.044 0.000 1.038 389 N HN 0.025 nan 8.380 nan 0.000 0.517 390 I N 0.368 120.925 120.570 -0.022 0.000 2.566 390 I HA 0.352 4.523 4.170 0.001 0.000 0.286 390 I C 0.895 177.005 176.117 -0.013 0.000 1.060 390 I CA -0.072 61.217 61.300 -0.018 0.000 2.222 390 I CB -1.516 36.474 38.000 -0.017 0.000 1.534 390 I HN 0.363 nan 8.210 nan 0.000 0.987 391 S N 1.776 117.469 115.700 -0.012 0.000 2.574 391 S HA 0.434 4.905 4.470 0.001 0.000 0.242 391 S C 1.659 176.253 174.600 -0.009 0.000 0.982 391 S CA 0.466 58.660 58.200 -0.009 0.000 0.977 391 S CB -0.231 62.965 63.200 -0.007 0.000 0.814 391 S HN 1.614 nan 8.310 nan 0.000 0.464 392 R N 1.431 121.924 120.500 -0.011 0.000 3.610 392 R HA -0.226 4.114 4.340 0.001 0.000 0.274 392 R C -0.345 175.950 176.300 -0.009 0.000 1.123 392 R CA 1.715 57.809 56.100 -0.010 0.000 0.747 392 R CB -2.943 27.352 30.300 -0.008 0.000 1.149 392 R HN 0.681 nan 8.270 nan 0.000 0.471 393 E N -1.564 118.629 120.200 -0.011 0.000 2.216 393 E HA 0.581 4.931 4.350 0.001 0.000 0.260 393 E C 0.806 177.398 176.600 -0.013 0.000 0.880 393 E CA -0.379 56.015 56.400 -0.010 0.000 0.765 393 E CB 1.518 31.214 29.700 -0.007 0.000 1.174 393 E HN 0.420 nan 8.360 nan 0.000 0.417 394 M N 2.565 122.157 119.600 -0.013 0.000 2.532 394 M HA 0.083 4.564 4.480 0.001 0.000 0.244 394 M C 1.479 177.771 176.300 -0.014 0.000 1.390 394 M CA 0.213 55.504 55.300 -0.016 0.000 1.132 394 M CB 0.406 32.997 32.600 -0.015 0.000 1.466 394 M HN 0.539 nan 8.290 nan 0.000 0.550 395 L N 1.331 122.548 121.223 -0.011 0.000 2.013 395 L HA -0.247 4.093 4.340 0.001 0.000 0.212 395 L C 1.889 178.753 176.870 -0.010 0.000 1.073 395 L CA 2.212 57.046 54.840 -0.009 0.000 0.753 395 L CB -0.515 41.540 42.059 -0.006 0.000 0.890 395 L HN 0.300 nan 8.230 nan 0.000 0.432 396 Q N -0.500 119.295 119.800 -0.009 0.000 2.096 396 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 396 Q C 2.248 178.240 176.000 -0.013 0.000 0.982 396 Q CA 2.326 58.124 55.803 -0.007 0.000 0.850 396 Q CB -0.332 28.403 28.738 -0.005 0.000 0.901 396 Q HN 0.671 nan 8.270 nan 0.000 0.422 397 Q N -0.315 119.474 119.800 -0.019 0.000 2.020 397 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 397 Q C 2.326 178.306 176.000 -0.034 0.000 0.982 397 Q CA 1.533 57.319 55.803 -0.029 0.000 0.838 397 Q CB -0.244 28.474 28.738 -0.033 0.000 0.899 397 Q HN 0.262 nan 8.270 nan 0.000 0.423 398 S N 1.133 116.816 115.700 -0.028 0.000 2.372 398 S HA -0.216 4.255 4.470 0.001 0.000 0.227 398 S C 1.816 176.400 174.600 -0.026 0.000 1.044 398 S CA 1.606 59.790 58.200 -0.028 0.000 1.050 398 S CB -0.200 62.988 63.200 -0.020 0.000 0.901 398 S HN 0.292 nan 8.310 nan 0.000 0.447 399 K N 0.430 120.819 120.400 -0.018 0.000 2.057 399 K HA 0.014 4.334 4.320 0.001 0.000 0.207 399 K C 2.040 178.631 176.600 -0.016 0.000 1.049 399 K CA 1.229 57.509 56.287 -0.012 0.000 0.931 399 K CB -0.311 32.187 32.500 -0.004 0.000 0.714 399 K HN 0.330 nan 8.250 nan 0.000 0.440 400 I N 1.063 121.619 120.570 -0.023 0.000 2.252 400 I HA -0.266 3.905 4.170 0.001 0.000 0.245 400 I C 2.085 178.151 176.117 -0.084 0.000 1.102 400 I CA 1.133 62.412 61.300 -0.036 0.000 1.385 400 I CB -0.160 37.820 38.000 -0.033 0.000 1.064 400 I HN 0.090 nan 8.210 nan 0.000 0.414 401 L N 0.294 121.466 121.223 -0.086 0.000 2.191 401 L HA -0.209 4.132 4.340 0.001 0.000 0.212 401 L C 2.443 179.258 176.870 -0.092 0.000 1.103 401 L CA 1.319 56.093 54.840 -0.111 0.000 0.769 401 L CB -0.470 41.537 42.059 -0.086 0.000 0.908 401 L HN 0.172 nan 8.230 nan 0.000 0.438 402 K N -0.539 119.828 120.400 -0.055 0.000 2.057 402 K HA -0.104 4.216 4.320 0.001 0.000 0.206 402 K C 2.014 178.598 176.600 -0.026 0.000 1.050 402 K CA 1.041 57.308 56.287 -0.034 0.000 0.935 402 K CB -0.071 32.420 32.500 -0.016 0.000 0.715 402 K HN 0.069 nan 8.250 nan 0.000 0.439 403 V N 1.347 121.250 119.914 -0.019 0.000 2.515 403 V HA -0.204 3.917 4.120 0.001 0.000 0.250 403 V C 2.046 178.152 176.094 0.020 0.000 1.058 403 V CA 1.406 63.722 62.300 0.027 0.000 1.064 403 V CB -0.325 31.538 31.823 0.068 0.000 0.675 403 V HN 0.262 nan 8.190 nan 0.000 0.461 404 I N -0.216 120.268 120.570 -0.143 0.000 2.202 404 I HA -0.234 3.937 4.170 0.001 0.000 0.242 404 I C 2.756 178.807 176.117 -0.110 0.000 1.091 404 I CA 1.736 62.820 61.300 -0.360 0.000 1.368 404 I CB -0.363 37.262 38.000 -0.624 0.000 1.058 404 I HN 0.195 nan 8.210 nan 0.000 0.410 405 R N 1.873 122.319 120.500 -0.090 0.000 2.083 405 R HA -0.255 4.086 4.340 0.001 0.000 0.237 405 R C 2.355 178.649 176.300 -0.010 0.000 1.137 405 R CA 2.221 58.292 56.100 -0.048 0.000 0.951 405 R CB -0.258 30.012 30.300 -0.049 0.000 0.851 405 R HN 0.406 nan 8.270 nan 0.000 0.434 406 K N -0.072 120.333 120.400 0.007 0.000 2.063 406 K HA -0.142 4.179 4.320 0.001 0.000 0.208 406 K C 1.676 178.290 176.600 0.022 0.000 1.048 406 K CA 1.806 58.102 56.287 0.016 0.000 0.928 406 K CB -0.431 32.082 32.500 0.022 0.000 0.713 406 K HN 0.216 nan 8.250 nan 0.000 0.442 407 N N 1.168 119.921 118.700 0.089 0.000 2.120 407 N HA -0.109 4.632 4.740 0.001 0.000 0.188 407 N C 2.034 177.569 175.510 0.043 0.000 1.024 407 N CA 1.656 54.778 53.050 0.120 0.000 0.852 407 N CB -0.184 38.557 38.487 0.423 0.000 1.003 407 N HN 0.277 nan 8.380 nan 0.000 0.424 408 I N 0.960 121.613 120.570 0.139 0.000 2.208 408 I HA -0.229 3.941 4.170 0.001 0.000 0.245 408 I C 2.202 178.260 176.117 -0.100 0.000 1.097 408 I CA 0.896 62.239 61.300 0.072 0.000 1.363 408 I CB -0.243 37.793 38.000 0.059 0.000 1.051 408 I HN -0.082 nan 8.210 nan 0.000 0.413 409 V N 1.030 120.891 119.914 -0.088 0.000 2.270 409 V HA -0.294 3.827 4.120 0.001 0.000 0.245 409 V C 2.548 178.553 176.094 -0.148 0.000 1.043 409 V CA 1.913 64.146 62.300 -0.113 0.000 1.014 409 V CB -0.777 31.024 31.823 -0.036 0.000 0.645 409 V HN 0.439 nan 8.190 nan 0.000 0.447 410 K N 0.279 120.602 120.400 -0.128 0.000 2.089 410 K HA -0.313 4.008 4.320 0.001 0.000 0.210 410 K C 2.173 178.619 176.600 -0.257 0.000 1.048 410 K CA 2.152 58.346 56.287 -0.156 0.000 0.926 410 K CB -0.085 32.334 32.500 -0.135 0.000 0.714 410 K HN 0.251 nan 8.250 nan 0.000 0.448 411 K N 0.274 120.458 120.400 -0.360 0.000 2.186 411 K HA 0.051 4.372 4.320 0.001 0.000 0.202 411 K C 1.988 178.329 176.600 -0.432 0.000 1.052 411 K CA 0.892 56.888 56.287 -0.485 0.000 0.965 411 K CB -0.217 31.752 32.500 -0.885 0.000 0.746 411 K HN 0.204 nan 8.250 nan 0.000 0.457 412 C N 0.428 119.458 119.300 -0.451 0.000 2.413 412 C HA -0.082 4.379 4.460 0.001 0.000 0.277 412 C C 2.339 176.687 174.990 -1.070 0.000 1.228 412 C CA 0.727 59.307 59.018 -0.730 0.000 1.731 412 C CB -0.990 26.357 27.740 -0.656 0.000 2.042 412 C HN 0.437 nan 8.230 nan 0.000 0.468 413 L N 0.591 121.435 121.223 -0.632 0.000 2.079 413 L HA -0.204 4.137 4.340 0.001 0.000 0.210 413 L C 2.639 179.376 176.870 -0.222 0.000 1.081 413 L CA 1.785 56.418 54.840 -0.345 0.000 0.752 413 L CB -0.914 41.098 42.059 -0.078 0.000 0.896 413 L HN 0.498 nan 8.230 nan 0.000 0.433 414 E N 0.620 120.674 120.200 -0.243 0.000 2.058 414 E HA -0.282 4.069 4.350 0.001 0.000 0.194 414 E C 2.234 178.753 176.600 -0.134 0.000 0.997 414 E CA 1.415 57.716 56.400 -0.165 0.000 0.801 414 E CB -0.059 29.522 29.700 -0.200 0.000 0.746 414 E HN 0.296 nan 8.360 nan 0.000 0.450 415 L N 0.540 121.639 121.223 -0.207 0.000 2.012 415 L HA -0.172 4.169 4.340 0.001 0.000 0.210 415 L C 2.085 178.985 176.870 0.050 0.000 1.073 415 L CA 1.685 56.457 54.840 -0.113 0.000 0.748 415 L CB -0.705 41.254 42.059 -0.168 0.000 0.891 415 L HN 0.148 nan 8.230 nan 0.000 0.431 416 F N -0.230 119.659 119.950 -0.100 0.000 2.126 416 F HA -0.149 4.379 4.527 0.001 0.000 0.299 416 F C 2.703 178.514 175.800 0.019 0.000 1.096 416 F CA 1.156 59.114 58.000 -0.070 0.000 1.255 416 F CB -1.769 37.276 39.000 0.076 0.000 0.997 416 F HN 0.105 nan 8.300 nan 0.000 0.479 417 S N -0.174 115.621 115.700 0.159 0.000 2.368 417 S HA -0.189 4.281 4.470 0.001 0.000 0.225 417 S C 1.839 176.434 174.600 -0.008 0.000 1.030 417 S CA 1.427 59.653 58.200 0.044 0.000 0.999 417 S CB -0.401 62.811 63.200 0.020 0.000 0.844 417 S HN 0.466 nan 8.310 nan 0.000 0.459 418 E N 0.713 120.916 120.200 0.005 0.000 2.106 418 E HA -0.053 4.298 4.350 0.001 0.000 0.192 418 E C 1.932 178.545 176.600 0.021 0.000 0.984 418 E CA 0.514 56.913 56.400 -0.002 0.000 0.806 418 E CB -0.196 29.500 29.700 -0.007 0.000 0.750 418 E HN 0.184 nan 8.360 nan 0.000 0.458 419 L N 0.835 122.099 121.223 0.067 0.000 2.131 419 L HA -0.128 4.213 4.340 0.001 0.000 0.210 419 L C 2.153 179.101 176.870 0.129 0.000 1.092 419 L CA 1.662 56.590 54.840 0.147 0.000 0.759 419 L CB -0.573 41.606 42.059 0.200 0.000 0.903 419 L HN 0.071 nan 8.230 nan 0.000 0.435 420 A N -1.370 121.365 122.820 -0.142 0.000 2.067 420 A HA -0.171 4.150 4.320 0.001 0.000 0.219 420 A C 2.112 179.553 177.584 -0.238 0.000 1.158 420 A CA 1.260 52.947 52.037 -0.583 0.000 0.661 420 A CB -0.451 18.100 19.000 -0.748 0.000 0.801 420 A HN 0.517 nan 8.150 nan 0.000 0.452 421 E N -0.259 119.878 120.200 -0.104 0.000 2.268 421 E HA -0.120 4.230 4.350 0.001 0.000 0.195 421 E C -0.090 176.501 176.600 -0.014 0.000 0.995 421 E CA 0.903 57.272 56.400 -0.052 0.000 0.836 421 E CB 0.067 29.751 29.700 -0.027 0.000 0.763 421 E HN 0.573 nan 8.360 nan 0.000 0.491 422 D N -0.822 119.589 120.400 0.019 0.000 2.461 422 D HA 0.190 4.830 4.640 0.001 0.000 0.240 422 D C 0.742 177.102 176.300 0.100 0.000 1.094 422 D CA -0.037 53.995 54.000 0.055 0.000 0.868 422 D CB 0.881 41.721 40.800 0.066 0.000 1.062 422 D HN -0.057 nan 8.370 nan 0.000 0.530 423 K N 2.441 122.887 120.400 0.078 0.000 2.026 423 K HA -0.133 4.188 4.320 0.001 0.000 0.208 423 K C 1.993 178.671 176.600 0.129 0.000 1.048 423 K CA 2.169 58.520 56.287 0.107 0.000 0.929 423 K CB -1.479 31.057 32.500 0.061 0.000 0.713 423 K HN 0.575 nan 8.250 nan 0.000 0.439 424 E N 1.757 122.011 120.200 0.090 0.000 2.085 424 E HA -0.212 4.139 4.350 0.001 0.000 0.194 424 E C 2.064 178.715 176.600 0.085 0.000 0.994 424 E CA 1.527 57.971 56.400 0.073 0.000 0.801 424 E CB -0.682 29.048 29.700 0.051 0.000 0.743 424 E HN 0.695 nan 8.360 nan 0.000 0.453 425 N N -1.584 117.182 118.700 0.108 0.000 2.333 425 N HA -0.016 4.725 4.740 0.001 0.000 0.178 425 N C 1.721 177.339 175.510 0.179 0.000 1.018 425 N CA 0.900 54.020 53.050 0.116 0.000 0.882 425 N CB -0.131 38.419 38.487 0.104 0.000 0.984 425 N HN 0.585 nan 8.380 nan 0.000 0.434 426 Y N 2.399 122.765 120.300 0.110 0.000 2.224 426 Y HA -0.210 4.341 4.550 0.001 0.000 0.289 426 Y C 2.597 178.605 175.900 0.179 0.000 1.146 426 Y CA 1.629 59.835 58.100 0.176 0.000 1.182 426 Y CB 0.094 38.625 38.460 0.119 0.000 0.983 426 Y HN -0.072 nan 8.280 nan 0.000 0.524 427 K N 0.555 121.021 120.400 0.109 0.000 2.063 427 K HA -0.224 4.096 4.320 0.001 0.000 0.208 427 K C 1.895 178.461 176.600 -0.056 0.000 1.048 427 K CA 1.914 58.206 56.287 0.009 0.000 0.928 427 K CB -0.094 32.427 32.500 0.035 0.000 0.713 427 K HN 0.284 nan 8.250 nan 0.000 0.442 428 K N -0.276 120.111 120.400 -0.021 0.000 2.057 428 K HA -0.138 4.183 4.320 0.001 0.000 0.206 428 K C 2.031 178.572 176.600 -0.099 0.000 1.050 428 K CA 1.413 57.666 56.287 -0.058 0.000 0.935 428 K CB -0.292 32.202 32.500 -0.011 0.000 0.715 428 K HN 0.151 nan 8.250 nan 0.000 0.439 429 F N 0.907 120.751 119.950 -0.177 0.000 2.075 429 F HA -0.269 4.259 4.527 0.001 0.000 0.297 429 F C 2.220 177.811 175.800 -0.350 0.000 1.113 429 F CA 1.333 59.213 58.000 -0.201 0.000 1.218 429 F CB -0.661 38.230 39.000 -0.181 0.000 0.984 429 F HN -0.009 nan 8.300 nan 0.000 0.472 430 Y N 1.268 121.054 120.300 -0.857 0.000 2.165 430 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 430 Y C 2.648 178.143 175.900 -0.675 0.000 1.155 430 Y CA 2.270 59.821 58.100 -0.914 0.000 1.164 430 Y CB -0.779 37.262 38.460 -0.698 0.000 0.978 430 Y HN 0.354 nan 8.280 nan 0.000 0.513 431 E N -0.603 119.330 120.200 -0.445 0.000 2.209 431 E HA -0.216 4.134 4.350 0.001 0.000 0.196 431 E C 2.013 178.228 176.600 -0.642 0.000 0.993 431 E CA 1.029 57.167 56.400 -0.437 0.000 0.819 431 E CB -0.193 29.342 29.700 -0.275 0.000 0.745 431 E HN 0.548 nan 8.360 nan 0.000 0.477 432 A N -0.577 121.730 122.820 -0.855 0.000 1.997 432 A HA 0.076 4.397 4.320 0.001 0.000 0.212 432 A C 0.949 177.624 177.584 -1.516 0.000 1.178 432 A CA 0.337 51.629 52.037 -1.241 0.000 0.698 432 A CB 0.179 18.279 19.000 -1.499 0.000 0.842 432 A HN 0.274 nan 8.150 nan 0.000 0.458 433 F N -0.287 119.100 119.950 -0.938 0.000 2.817 433 F HA 0.145 4.673 4.527 0.001 0.000 0.319 433 F C 1.946 177.184 175.800 -0.936 0.000 1.136 433 F CA -0.057 57.337 58.000 -1.011 0.000 1.177 433 F CB -0.153 37.954 39.000 -1.488 0.000 1.088 433 F HN 0.182 nan 8.300 nan 0.000 0.520 434 S N -0.188 114.939 115.700 -0.955 0.000 2.383 434 S HA -0.263 4.208 4.470 0.001 0.000 0.229 434 S C 2.119 176.433 174.600 -0.477 0.000 1.030 434 S CA 1.397 58.966 58.200 -1.052 0.000 1.002 434 S CB -0.312 61.927 63.200 -1.602 0.000 0.829 434 S HN 0.458 nan 8.310 nan 0.000 0.467 435 K N 1.627 121.820 120.400 -0.344 0.000 2.063 435 K HA -0.163 4.158 4.320 0.001 0.000 0.208 435 K C 1.837 178.430 176.600 -0.011 0.000 1.048 435 K CA 1.814 58.021 56.287 -0.134 0.000 0.928 435 K CB -0.342 32.100 32.500 -0.097 0.000 0.713 435 K HN 0.464 nan 8.250 nan 0.000 0.442 436 N N 0.484 119.197 118.700 0.022 0.000 2.142 436 N HA -0.112 4.629 4.740 0.001 0.000 0.186 436 N C 1.657 177.367 175.510 0.334 0.000 1.023 436 N CA 1.125 54.325 53.050 0.249 0.000 0.852 436 N CB -0.075 38.637 38.487 0.376 0.000 0.998 436 N HN 0.114 nan 8.380 nan 0.000 0.424 437 L N 0.469 121.815 121.223 0.205 0.000 2.127 437 L HA -0.154 4.187 4.340 0.001 0.000 0.211 437 L C 1.982 178.915 176.870 0.105 0.000 1.089 437 L CA 1.204 56.179 54.840 0.225 0.000 0.757 437 L CB -0.257 41.912 42.059 0.182 0.000 0.899 437 L HN 0.175 nan 8.230 nan 0.000 0.434 438 K N -0.028 120.419 120.400 0.078 0.000 2.116 438 K HA -0.014 4.307 4.320 0.001 0.000 0.203 438 K C 2.086 178.766 176.600 0.134 0.000 1.052 438 K CA 0.774 57.115 56.287 0.090 0.000 0.952 438 K CB -0.003 32.546 32.500 0.081 0.000 0.729 438 K HN 0.196 nan 8.250 nan 0.000 0.446 439 L N 0.026 121.335 121.223 0.142 0.000 2.131 439 L HA -0.103 4.238 4.340 0.001 0.000 0.210 439 L C 2.396 179.306 176.870 0.066 0.000 1.092 439 L CA 1.308 56.259 54.840 0.185 0.000 0.759 439 L CB -0.783 41.389 42.059 0.188 0.000 0.903 439 L HN 0.348 nan 8.230 nan 0.000 0.435 440 G N 0.211 108.876 108.800 -0.224 0.000 2.470 440 G HA2 -0.184 3.777 3.960 0.001 0.000 0.220 440 G HA3 -0.184 3.777 3.960 0.001 0.000 0.220 440 G C 1.563 176.220 174.900 -0.405 0.000 1.121 440 G CA 0.330 44.886 45.100 -0.907 0.000 0.766 440 G HN 0.276 nan 8.290 nan 0.000 0.553 441 I N -0.125 120.370 120.570 -0.125 0.000 2.315 441 I HA -0.123 4.048 4.170 0.001 0.000 0.248 441 I C 2.438 178.558 176.117 0.006 0.000 1.117 441 I CA 1.348 62.628 61.300 -0.034 0.000 1.404 441 I CB -0.181 37.830 38.000 0.017 0.000 1.071 441 I HN 0.249 nan 8.210 nan 0.000 0.419 442 H N 0.795 119.858 119.070 -0.011 0.000 2.261 442 H HA -0.187 4.370 4.556 0.001 0.000 0.301 442 H C 2.175 177.515 175.328 0.019 0.000 1.067 442 H CA 2.205 58.269 56.048 0.026 0.000 1.297 442 H CB -0.119 29.743 29.762 0.167 0.000 1.377 442 H HN 0.310 nan 8.280 nan 0.000 0.492 443 E N -0.590 119.483 120.200 -0.211 0.000 2.153 443 E HA -0.151 4.200 4.350 0.001 0.000 0.194 443 E C 0.068 176.591 176.600 -0.128 0.000 0.988 443 E CA 1.047 57.323 56.400 -0.207 0.000 0.811 443 E CB 0.111 29.855 29.700 0.074 0.000 0.746 443 E HN 0.388 nan 8.360 nan 0.000 0.466 444 D N -0.154 120.169 120.400 -0.127 0.000 2.460 444 D HA 0.132 4.772 4.640 0.001 0.000 0.268 444 D C 0.214 176.487 176.300 -0.044 0.000 1.153 444 D CA -0.120 53.857 54.000 -0.038 0.000 0.929 444 D CB 0.924 41.736 40.800 0.020 0.000 1.015 444 D HN -0.019 nan 8.370 nan 0.000 0.502 445 S N 0.850 116.523 115.700 -0.045 0.000 2.368 445 S HA -0.203 4.267 4.470 0.001 0.000 0.226 445 S C 1.906 176.501 174.600 -0.008 0.000 1.044 445 S CA 1.727 59.910 58.200 -0.029 0.000 1.062 445 S CB -0.158 63.026 63.200 -0.027 0.000 0.931 445 S HN 0.542 nan 8.310 nan 0.000 0.440 446 T N 2.293 116.848 114.554 0.003 0.000 2.759 446 T HA -0.045 4.306 4.350 0.001 0.000 0.269 446 T C 1.164 175.877 174.700 0.021 0.000 1.042 446 T CA 1.142 63.248 62.100 0.011 0.000 1.140 446 T CB -0.241 68.636 68.868 0.016 0.000 0.864 446 T HN 0.329 nan 8.240 nan 0.000 0.455 447 N N 0.435 119.154 118.700 0.033 0.000 2.238 447 N HA 0.181 4.921 4.740 0.001 0.000 0.222 447 N C 1.418 176.959 175.510 0.051 0.000 1.133 447 N CA -0.106 52.975 53.050 0.053 0.000 0.854 447 N CB 0.283 38.824 38.487 0.090 0.000 1.041 447 N HN 0.367 nan 8.380 nan 0.000 0.510 448 R N 1.305 121.823 120.500 0.029 0.000 2.091 448 R HA -0.017 4.323 4.340 0.001 0.000 0.238 448 R C 2.137 178.478 176.300 0.068 0.000 1.136 448 R CA 1.210 57.328 56.100 0.030 0.000 0.959 448 R CB 0.111 30.419 30.300 0.014 0.000 0.856 448 R HN 0.098 nan 8.270 nan 0.000 0.437 449 R N 0.050 120.588 120.500 0.063 0.000 2.070 449 R HA -0.162 4.179 4.340 0.001 0.000 0.233 449 R C 2.324 178.701 176.300 0.128 0.000 1.137 449 R CA 1.764 57.913 56.100 0.082 0.000 0.945 449 R CB -0.224 30.093 30.300 0.028 0.000 0.845 449 R HN 0.044 nan 8.270 nan 0.000 0.430 450 R N 0.929 121.493 120.500 0.107 0.000 2.096 450 R HA -0.048 4.292 4.340 0.001 0.000 0.235 450 R C 2.205 178.611 176.300 0.178 0.000 1.127 450 R CA 1.396 57.574 56.100 0.131 0.000 0.968 450 R CB -0.745 29.616 30.300 0.103 0.000 0.861 450 R HN 0.310 nan 8.270 nan 0.000 0.440 451 L N 0.395 121.723 121.223 0.175 0.000 2.131 451 L HA -0.140 4.201 4.340 0.001 0.000 0.210 451 L C 2.384 179.368 176.870 0.190 0.000 1.092 451 L CA 1.632 56.595 54.840 0.205 0.000 0.759 451 L CB -0.522 41.621 42.059 0.140 0.000 0.903 451 L HN 0.356 nan 8.230 nan 0.000 0.435 452 S N -0.786 115.025 115.700 0.185 0.000 2.406 452 S HA -0.147 4.324 4.470 0.001 0.000 0.228 452 S C 1.709 176.415 174.600 0.177 0.000 1.020 452 S CA 0.765 59.079 58.200 0.190 0.000 0.965 452 S CB -0.235 63.138 63.200 0.287 0.000 0.798 452 S HN 0.471 nan 8.310 nan 0.000 0.488 453 E N 0.997 121.348 120.200 0.252 0.000 2.274 453 E HA 0.103 4.453 4.350 0.001 0.000 0.194 453 E C 1.562 178.230 176.600 0.112 0.000 0.996 453 E CA 0.768 57.293 56.400 0.208 0.000 0.840 453 E CB -0.259 29.573 29.700 0.220 0.000 0.772 453 E HN 0.560 nan 8.360 nan 0.000 0.491 454 L N 0.777 122.098 121.223 0.164 0.000 2.558 454 L HA 0.104 4.444 4.340 0.001 0.000 0.225 454 L C 0.690 177.670 176.870 0.183 0.000 1.128 454 L CA -0.145 54.829 54.840 0.222 0.000 0.868 454 L CB -0.034 42.259 42.059 0.390 0.000 1.006 454 L HN 0.063 nan 8.230 nan 0.000 0.454 455 L N 0.825 122.090 121.223 0.070 0.000 2.452 455 L HA 0.254 4.595 4.340 0.001 0.000 0.267 455 L C 0.133 176.776 176.870 -0.377 0.000 1.188 455 L CA -0.030 54.767 54.840 -0.072 0.000 0.821 455 L CB 0.420 42.455 42.059 -0.041 0.000 1.102 455 L HN 0.134 nan 8.230 nan 0.000 0.470 456 R N 2.475 122.494 120.500 -0.802 0.000 2.651 456 R HA 0.556 4.897 4.340 0.001 0.000 0.278 456 R C -1.744 174.082 176.300 -0.791 0.000 1.010 456 R CA -0.881 54.768 56.100 -0.751 0.000 0.896 456 R CB 2.189 31.928 30.300 -0.934 0.000 1.211 456 R HN 0.387 nan 8.270 nan 0.000 0.456 457 Y N -0.258 119.934 120.300 -0.180 0.000 2.544 457 Y HA 0.317 4.867 4.550 0.001 0.000 0.342 457 Y C 0.134 175.968 175.900 -0.110 0.000 1.062 457 Y CA -0.845 57.188 58.100 -0.112 0.000 1.023 457 Y CB 1.605 40.038 38.460 -0.045 0.000 1.308 457 Y HN 0.546 nan 8.280 nan 0.000 0.457 458 H N 0.552 119.770 119.070 0.246 0.000 2.790 458 H HA 0.461 5.017 4.556 0.001 0.000 0.358 458 H C 0.280 175.660 175.328 0.087 0.000 1.103 458 H CA 0.740 56.911 56.048 0.205 0.000 1.426 458 H CB 0.875 30.816 29.762 0.298 0.000 1.424 458 H HN 0.696 nan 8.280 nan 0.000 0.599 459 T N -2.133 112.444 114.554 0.039 0.000 2.812 459 T HA 0.182 4.532 4.350 0.001 0.000 0.294 459 T C 1.131 175.569 174.700 -0.437 0.000 1.159 459 T CA -0.380 61.477 62.100 -0.405 0.000 1.008 459 T CB 1.036 69.851 68.868 -0.088 0.000 1.289 459 T HN 0.527 nan 8.240 nan 0.000 0.514 460 S N -0.327 115.067 115.700 -0.510 0.000 2.469 460 S HA -0.140 4.330 4.470 0.001 0.000 0.238 460 S C 1.606 176.203 174.600 -0.005 0.000 0.998 460 S CA 0.933 59.063 58.200 -0.117 0.000 0.957 460 S CB -0.469 62.716 63.200 -0.025 0.000 0.764 460 S HN 0.704 nan 8.310 nan 0.000 0.514 461 Q N 1.469 121.256 119.800 -0.021 0.000 2.349 461 Q HA 0.052 4.393 4.340 0.001 0.000 0.209 461 Q C 2.039 178.060 176.000 0.035 0.000 0.920 461 Q CA 1.402 57.210 55.803 0.007 0.000 0.901 461 Q CB -0.057 28.675 28.738 -0.011 0.000 1.021 461 Q HN 0.700 nan 8.270 nan 0.000 0.519 462 S N -1.088 114.645 115.700 0.056 0.000 2.503 462 S HA 0.254 4.724 4.470 0.001 0.000 0.217 462 S C 1.297 175.970 174.600 0.121 0.000 0.999 462 S CA 0.808 59.061 58.200 0.088 0.000 0.914 462 S CB 0.208 63.473 63.200 0.109 0.000 0.782 462 S HN 0.600 nan 8.310 nan 0.000 0.520 463 G N 2.450 111.327 108.800 0.128 0.000 2.565 463 G HA2 -0.353 3.608 3.960 0.001 0.000 0.295 463 G HA3 -0.353 3.608 3.960 0.001 0.000 0.295 463 G C 0.266 175.234 174.900 0.113 0.000 1.165 463 G CA 0.503 45.670 45.100 0.112 0.000 0.977 463 G HN 0.411 nan 8.290 nan 0.000 0.546 464 D N 1.473 121.925 120.400 0.087 0.000 2.234 464 D HA 0.185 4.826 4.640 0.001 0.000 0.205 464 D C 1.272 177.717 176.300 0.243 0.000 0.962 464 D CA 1.290 55.337 54.000 0.078 0.000 0.855 464 D CB 0.095 40.927 40.800 0.054 0.000 0.951 464 D HN 0.396 nan 8.370 nan 0.000 0.500 465 E N -0.103 120.228 120.200 0.218 0.000 2.283 465 E HA 0.247 4.598 4.350 0.001 0.000 0.267 465 E C -0.038 176.667 176.600 0.175 0.000 1.045 465 E CA -0.316 56.192 56.400 0.179 0.000 0.884 465 E CB 0.849 30.605 29.700 0.094 0.000 1.106 465 E HN -0.122 nan 8.360 nan 0.000 0.408 466 M N 0.939 120.534 119.600 -0.009 0.000 2.267 466 M HA 0.331 4.812 4.480 0.001 0.000 0.303 466 M C 0.242 176.515 176.300 -0.046 0.000 1.164 466 M CA -0.338 54.882 55.300 -0.132 0.000 1.060 466 M CB 1.507 33.929 32.600 -0.297 0.000 1.455 466 M HN 0.495 nan 8.290 nan 0.000 0.483 467 T N -0.093 114.439 114.554 -0.037 0.000 2.864 467 T HA 0.494 4.845 4.350 0.001 0.000 0.299 467 T C -0.821 173.871 174.700 -0.013 0.000 1.166 467 T CA -0.671 61.430 62.100 0.001 0.000 1.007 467 T CB 1.539 70.442 68.868 0.059 0.000 1.219 467 T HN 0.813 nan 8.240 nan 0.000 0.506 468 S N 1.968 117.663 115.700 -0.008 0.000 2.687 468 S HA 0.490 4.961 4.470 0.001 0.000 0.283 468 S C 1.512 176.107 174.600 -0.008 0.000 1.170 468 S CA -0.835 57.346 58.200 -0.032 0.000 1.008 468 S CB 0.667 63.845 63.200 -0.036 0.000 1.026 468 S HN 0.666 nan 8.310 nan 0.000 0.541 469 L N 1.317 122.434 121.223 -0.176 0.000 2.131 469 L HA -0.062 4.279 4.340 0.001 0.000 0.210 469 L C 2.964 179.799 176.870 -0.059 0.000 1.092 469 L CA 1.346 55.948 54.840 -0.397 0.000 0.759 469 L CB -0.681 40.619 42.059 -1.264 0.000 0.903 469 L HN 0.888 nan 8.230 nan 0.000 0.435 470 S N -0.358 115.406 115.700 0.108 0.000 2.383 470 S HA -0.182 4.289 4.470 0.001 0.000 0.227 470 S C 1.850 176.573 174.600 0.206 0.000 1.026 470 S CA 1.301 59.709 58.200 0.347 0.000 0.981 470 S CB -0.007 63.367 63.200 0.289 0.000 0.818 470 S HN 0.440 nan 8.310 nan 0.000 0.472 471 E N -0.713 119.567 120.200 0.134 0.000 2.072 471 E HA -0.129 4.221 4.350 0.001 0.000 0.191 471 E C 1.747 178.420 176.600 0.122 0.000 0.985 471 E CA 1.234 57.695 56.400 0.102 0.000 0.801 471 E CB -0.296 29.444 29.700 0.066 0.000 0.750 471 E HN 0.705 nan 8.360 nan 0.000 0.452 472 Y N 0.912 121.235 120.300 0.039 0.000 2.151 472 Y HA -0.312 4.239 4.550 0.002 0.000 0.284 472 Y C 2.105 178.053 175.900 0.080 0.000 1.166 472 Y CA 1.403 59.530 58.100 0.046 0.000 1.163 472 Y CB -0.121 38.347 38.460 0.015 0.000 0.974 472 Y HN -0.140 nan 8.280 nan 0.000 0.511 473 V N -0.090 120.012 119.914 0.313 0.000 2.358 473 V HA -0.307 3.814 4.120 0.001 0.000 0.246 473 V C 2.507 178.672 176.094 0.118 0.000 1.047 473 V CA 2.032 64.487 62.300 0.259 0.000 1.035 473 V CB -1.011 30.994 31.823 0.302 0.000 0.658 473 V HN 0.647 nan 8.190 nan 0.000 0.452 474 S N 0.712 116.468 115.700 0.093 0.000 2.399 474 S HA -0.216 4.255 4.470 0.001 0.000 0.231 474 S C 1.913 176.517 174.600 0.007 0.000 1.022 474 S CA 1.183 59.411 58.200 0.047 0.000 0.983 474 S CB -0.523 62.704 63.200 0.045 0.000 0.803 474 S HN 0.602 nan 8.310 nan 0.000 0.480 475 R N 0.253 120.733 120.500 -0.034 0.000 2.323 475 R HA 0.296 4.637 4.340 0.001 0.000 0.198 475 R C 0.201 176.442 176.300 -0.098 0.000 0.988 475 R CA 0.051 56.103 56.100 -0.080 0.000 1.041 475 R CB -0.328 29.899 30.300 -0.122 0.000 0.926 475 R HN 0.466 nan 8.270 nan 0.000 0.476 476 M N 1.355 120.915 119.600 -0.067 0.000 2.238 476 M HA 0.062 4.543 4.480 0.001 0.000 0.347 476 M C 0.150 176.474 176.300 0.041 0.000 1.173 476 M CA 0.475 55.770 55.300 -0.009 0.000 1.147 476 M CB 0.786 33.425 32.600 0.064 0.000 1.547 476 M HN -0.153 nan 8.290 nan 0.000 0.455 477 K N 1.519 121.974 120.400 0.091 0.000 2.355 477 K HA -0.045 4.275 4.320 0.001 0.000 0.270 477 K C 0.792 177.445 176.600 0.087 0.000 1.003 477 K CA -0.279 56.058 56.287 0.084 0.000 0.957 477 K CB 0.536 33.107 32.500 0.118 0.000 0.939 477 K HN 0.491 nan 8.250 nan 0.000 0.482 478 E N 2.154 122.389 120.200 0.059 0.000 2.086 478 E HA -0.293 4.058 4.350 0.001 0.000 0.205 478 E C 1.878 178.519 176.600 0.069 0.000 1.027 478 E CA 2.788 59.219 56.400 0.053 0.000 0.830 478 E CB -0.408 29.315 29.700 0.037 0.000 0.751 478 E HN 0.887 nan 8.360 nan 0.000 0.456 479 T N -0.354 114.252 114.554 0.088 0.000 3.088 479 T HA -0.012 4.339 4.350 0.001 0.000 0.259 479 T C 0.899 175.681 174.700 0.137 0.000 1.122 479 T CA 0.432 62.592 62.100 0.100 0.000 1.095 479 T CB -0.288 68.641 68.868 0.103 0.000 0.930 479 T HN 0.193 nan 8.240 nan 0.000 0.508 480 Q N 0.608 120.519 119.800 0.185 0.000 2.315 480 Q HA 0.390 4.731 4.340 0.001 0.000 0.289 480 Q C 1.205 177.267 176.000 0.104 0.000 1.044 480 Q CA 0.600 56.532 55.803 0.214 0.000 0.920 480 Q CB 0.760 29.677 28.738 0.297 0.000 1.214 480 Q HN 0.447 nan 8.270 nan 0.000 0.392 481 K N 1.445 121.868 120.400 0.038 0.000 2.399 481 K HA 0.220 4.541 4.320 0.001 0.000 0.196 481 K C 0.215 176.768 176.600 -0.079 0.000 1.103 481 K CA 0.790 57.071 56.287 -0.011 0.000 0.986 481 K CB 1.100 33.590 32.500 -0.018 0.000 0.952 481 K HN 0.568 nan 8.250 nan 0.000 0.541 482 S N -0.659 114.921 115.700 -0.200 0.000 2.569 482 S HA 0.659 5.130 4.470 0.001 0.000 0.280 482 S C -0.909 173.426 174.600 -0.441 0.000 1.111 482 S CA -0.558 57.417 58.200 -0.374 0.000 0.887 482 S CB 1.600 64.431 63.200 -0.614 0.000 1.095 482 S HN 0.318 nan 8.310 nan 0.000 0.476 483 I N 2.827 123.196 120.570 -0.334 0.000 2.297 483 I HA 0.278 4.449 4.170 0.001 0.000 0.291 483 I C -1.087 174.816 176.117 -0.357 0.000 1.033 483 I CA -0.368 60.751 61.300 -0.302 0.000 1.253 483 I CB 0.268 38.055 38.000 -0.355 0.000 1.396 483 I HN 0.562 nan 8.210 nan 0.000 0.476 484 Y N 6.865 127.148 120.300 -0.028 0.000 2.299 484 Y HA 0.423 4.973 4.550 0.001 0.000 0.326 484 Y C -0.005 175.890 175.900 -0.007 0.000 1.164 484 Y CA -0.263 57.819 58.100 -0.031 0.000 1.234 484 Y CB 0.700 39.161 38.460 0.001 0.000 1.219 484 Y HN 0.474 nan 8.280 nan 0.000 0.497 485 Y N 0.790 121.111 120.300 0.035 0.000 2.655 485 Y HA 0.768 5.319 4.550 0.001 0.000 0.336 485 Y C -1.944 173.987 175.900 0.051 0.000 1.154 485 Y CA -2.076 56.013 58.100 -0.019 0.000 1.055 485 Y CB 1.371 39.738 38.460 -0.154 0.000 1.295 485 Y HN 0.538 nan 8.280 nan 0.000 0.465 486 I N 2.718 123.399 120.570 0.186 0.000 2.498 486 I HA 0.686 4.857 4.170 0.001 0.000 0.290 486 I C -0.630 175.660 176.117 0.288 0.000 1.032 486 I CA -0.348 61.031 61.300 0.132 0.000 1.073 486 I CB 2.028 40.104 38.000 0.127 0.000 1.251 486 I HN 1.045 nan 8.210 nan 0.000 0.426 487 T N 1.839 116.552 114.554 0.264 0.000 2.804 487 T HA 0.637 4.988 4.350 0.001 0.000 0.272 487 T C 0.842 175.606 174.700 0.107 0.000 0.986 487 T CA -0.233 61.984 62.100 0.195 0.000 0.999 487 T CB 1.136 70.126 68.868 0.203 0.000 1.307 487 T HN 1.343 nan 8.240 nan 0.000 0.586 488 G N 0.604 109.455 108.800 0.084 0.000 2.203 488 G HA2 -0.165 3.795 3.960 0.001 0.000 0.263 488 G HA3 -0.165 3.795 3.960 0.001 0.000 0.263 488 G C -0.282 174.641 174.900 0.039 0.000 1.012 488 G CA 0.478 45.608 45.100 0.051 0.000 0.749 488 G HN 0.969 nan 8.290 nan 0.000 0.512 489 E N 0.119 120.348 120.200 0.048 0.000 2.290 489 E HA 0.447 4.798 4.350 0.001 0.000 0.274 489 E C 0.247 176.863 176.600 0.027 0.000 0.889 489 E CA -0.216 56.203 56.400 0.031 0.000 0.760 489 E CB 1.716 31.432 29.700 0.026 0.000 1.206 489 E HN 0.471 nan 8.360 nan 0.000 0.419 490 S N 1.699 117.408 115.700 0.015 0.000 2.598 490 S HA 0.089 4.560 4.470 0.001 0.000 0.256 490 S C 1.084 175.675 174.600 -0.016 0.000 1.350 490 S CA -0.367 57.838 58.200 0.008 0.000 0.984 490 S CB 1.161 64.363 63.200 0.004 0.000 0.930 490 S HN 0.530 nan 8.310 nan 0.000 0.577 491 K N 0.899 121.286 120.400 -0.022 0.000 2.113 491 K HA -0.170 4.151 4.320 0.001 0.000 0.208 491 K C 2.733 179.287 176.600 -0.077 0.000 1.047 491 K CA 1.864 58.114 56.287 -0.062 0.000 0.928 491 K CB -0.826 31.644 32.500 -0.050 0.000 0.716 491 K HN 0.857 nan 8.250 nan 0.000 0.446 492 E N 1.175 121.348 120.200 -0.046 0.000 2.072 492 E HA -0.221 4.130 4.350 0.001 0.000 0.190 492 E C 1.799 178.376 176.600 -0.037 0.000 0.982 492 E CA 1.397 57.773 56.400 -0.040 0.000 0.803 492 E CB -0.519 29.167 29.700 -0.023 0.000 0.755 492 E HN 0.356 nan 8.360 nan 0.000 0.453 493 Q N 0.032 119.815 119.800 -0.027 0.000 2.123 493 Q HA -0.015 4.326 4.340 0.001 0.000 0.199 493 Q C 2.198 178.186 176.000 -0.020 0.000 0.966 493 Q CA 1.737 57.533 55.803 -0.012 0.000 0.845 493 Q CB -0.303 28.436 28.738 0.003 0.000 0.907 493 Q HN 0.431 nan 8.270 nan 0.000 0.439 494 V N 0.178 120.058 119.914 -0.057 0.000 2.358 494 V HA -0.121 4.000 4.120 0.001 0.000 0.246 494 V C 1.929 177.943 176.094 -0.133 0.000 1.047 494 V CA 2.115 64.355 62.300 -0.099 0.000 1.035 494 V CB -0.720 30.979 31.823 -0.207 0.000 0.658 494 V HN 0.474 nan 8.190 nan 0.000 0.452 495 A N -0.323 122.406 122.820 -0.151 0.000 2.119 495 A HA -0.015 4.306 4.320 0.001 0.000 0.217 495 A C 1.989 179.543 177.584 -0.051 0.000 1.153 495 A CA 1.625 53.587 52.037 -0.124 0.000 0.692 495 A CB -1.221 17.709 19.000 -0.118 0.000 0.799 495 A HN 0.859 nan 8.150 nan 0.000 0.458 496 N N -0.425 118.256 118.700 -0.032 0.000 2.353 496 N HA 0.216 4.957 4.740 0.001 0.000 0.185 496 N C 0.897 176.416 175.510 0.014 0.000 1.098 496 N CA 0.700 53.745 53.050 -0.008 0.000 0.872 496 N CB -0.081 38.403 38.487 -0.004 0.000 0.970 496 N HN 0.361 nan 8.380 nan 0.000 0.467 497 S N -0.075 115.644 115.700 0.032 0.000 2.510 497 S HA 0.503 4.974 4.470 0.001 0.000 0.279 497 S C 1.535 176.170 174.600 0.058 0.000 1.284 497 S CA 0.126 58.381 58.200 0.092 0.000 1.059 497 S CB 0.693 63.978 63.200 0.141 0.000 0.901 497 S HN 0.639 nan 8.310 nan 0.000 0.491 498 A N 5.305 128.125 122.820 -0.000 0.000 1.969 498 A HA 0.064 4.385 4.320 0.001 0.000 0.218 498 A C 1.498 178.980 177.584 -0.170 0.000 1.169 498 A CA 1.165 53.117 52.037 -0.140 0.000 0.635 498 A CB -0.685 18.141 19.000 -0.291 0.000 0.810 498 A HN 0.868 nan 8.150 nan 0.000 0.445 499 F N -0.489 119.464 119.950 0.006 0.000 2.186 499 F HA -0.107 4.421 4.527 0.002 0.000 0.299 499 F C 2.387 178.197 175.800 0.016 0.000 1.090 499 F CA 1.281 59.283 58.000 0.004 0.000 1.307 499 F CB -0.582 38.416 39.000 -0.003 0.000 1.019 499 F HN 0.019 nan 8.300 nan 0.000 0.489 500 V N 0.250 120.290 119.914 0.209 0.000 2.287 500 V HA -0.325 3.795 4.120 0.001 0.000 0.248 500 V C 2.386 178.547 176.094 0.113 0.000 1.053 500 V CA 2.320 64.722 62.300 0.170 0.000 1.027 500 V CB -0.625 31.315 31.823 0.194 0.000 0.646 500 V HN 0.390 nan 8.190 nan 0.000 0.447 501 E N 0.891 121.131 120.200 0.066 0.000 2.077 501 E HA -0.286 4.064 4.350 0.001 0.000 0.193 501 E C 2.380 178.983 176.600 0.005 0.000 0.989 501 E CA 1.602 58.019 56.400 0.028 0.000 0.800 501 E CB -0.175 29.523 29.700 -0.004 0.000 0.746 501 E HN 0.728 nan 8.360 nan 0.000 0.452 502 R N 0.019 120.511 120.500 -0.014 0.000 2.105 502 R HA -0.111 4.229 4.340 0.001 0.000 0.239 502 R C 2.063 178.363 176.300 0.001 0.000 1.135 502 R CA 1.656 57.741 56.100 -0.024 0.000 0.967 502 R CB -0.511 29.761 30.300 -0.046 0.000 0.861 502 R HN 0.089 nan 8.270 nan 0.000 0.442 503 V N 0.957 120.882 119.914 0.018 0.000 2.379 503 V HA -0.054 4.067 4.120 0.001 0.000 0.243 503 V C 2.674 178.786 176.094 0.030 0.000 1.035 503 V CA 1.573 63.878 62.300 0.008 0.000 1.035 503 V CB -0.674 31.113 31.823 -0.060 0.000 0.673 503 V HN 0.326 nan 8.190 nan 0.000 0.457 504 R N 0.715 121.239 120.500 0.040 0.000 2.103 504 R HA -0.281 4.059 4.340 0.001 0.000 0.242 504 R C 2.366 178.654 176.300 -0.020 0.000 1.142 504 R CA 2.296 58.415 56.100 0.031 0.000 0.960 504 R CB -0.323 30.015 30.300 0.063 0.000 0.858 504 R HN 0.459 nan 8.270 nan 0.000 0.439 505 K N 0.011 120.398 120.400 -0.021 0.000 2.127 505 K HA -0.210 4.111 4.320 0.001 0.000 0.208 505 K C 1.762 178.310 176.600 -0.086 0.000 1.047 505 K CA 1.951 58.212 56.287 -0.044 0.000 0.927 505 K CB 0.020 32.499 32.500 -0.034 0.000 0.716 505 K HN 0.066 nan 8.250 nan 0.000 0.450 506 R N -1.481 118.948 120.500 -0.118 0.000 2.310 506 R HA 0.132 4.472 4.340 0.001 0.000 0.202 506 R C 0.799 176.838 176.300 -0.436 0.000 0.933 506 R CA 0.756 56.720 56.100 -0.228 0.000 1.054 506 R CB 0.740 30.936 30.300 -0.175 0.000 0.985 506 R HN 0.493 nan 8.270 nan 0.000 0.489 507 G N -0.559 108.048 108.800 -0.323 0.000 2.131 507 G HA2 -0.268 3.693 3.960 0.001 0.000 0.223 507 G HA3 -0.268 3.693 3.960 0.001 0.000 0.223 507 G C -0.060 174.631 174.900 -0.348 0.000 0.990 507 G CA -0.528 44.381 45.100 -0.319 0.000 0.671 507 G HN 0.235 nan 8.290 nan 0.000 0.521 508 F N 1.089 120.993 119.950 -0.078 0.000 2.396 508 F HA 0.486 5.014 4.527 0.002 0.000 0.343 508 F C 1.003 176.797 175.800 -0.011 0.000 1.104 508 F CA -0.653 57.312 58.000 -0.058 0.000 1.161 508 F CB 0.988 39.858 39.000 -0.216 0.000 1.146 508 F HN 0.114 nan 8.300 nan 0.000 0.522 509 E N 2.082 122.409 120.200 0.211 0.000 2.373 509 E HA 0.304 4.654 4.350 0.001 0.000 0.267 509 E C -1.322 175.509 176.600 0.385 0.000 1.032 509 E CA -0.323 56.169 56.400 0.153 0.000 0.889 509 E CB 0.979 30.614 29.700 -0.110 0.000 0.984 509 E HN 0.366 nan 8.360 nan 0.000 0.425 510 V N 5.047 125.087 119.914 0.210 0.000 2.444 510 V HA 0.184 4.305 4.120 0.001 0.000 0.294 510 V C -0.238 175.820 176.094 -0.060 0.000 1.022 510 V CA -0.945 61.453 62.300 0.164 0.000 0.850 510 V CB 1.654 33.571 31.823 0.156 0.000 0.992 510 V HN 0.475 nan 8.190 nan 0.000 0.426 511 V N 5.193 125.098 119.914 -0.016 0.000 2.508 511 V HA 0.205 4.326 4.120 0.001 0.000 0.281 511 V C -0.521 175.589 176.094 0.027 0.000 1.041 511 V CA -0.339 61.878 62.300 -0.139 0.000 1.016 511 V CB 0.369 31.987 31.823 -0.342 0.000 0.984 511 V HN 0.690 nan 8.190 nan 0.000 0.478 512 Y N 5.164 125.522 120.300 0.098 0.000 2.594 512 Y HA 0.466 5.017 4.550 0.001 0.000 0.342 512 Y C 0.496 176.498 175.900 0.170 0.000 1.010 512 Y CA -1.214 56.971 58.100 0.142 0.000 1.270 512 Y CB 0.384 38.955 38.460 0.185 0.000 1.125 512 Y HN 0.520 nan 8.280 nan 0.000 0.513 513 M N 3.235 122.998 119.600 0.272 0.000 2.206 513 M HA 0.212 4.693 4.480 0.001 0.000 0.353 513 M C 0.495 176.918 176.300 0.206 0.000 1.242 513 M CA -0.133 55.310 55.300 0.238 0.000 1.179 513 M CB 0.511 33.173 32.600 0.105 0.000 1.374 513 M HN 0.580 nan 8.290 nan 0.000 0.427 514 T N -2.222 112.453 114.554 0.202 0.000 3.174 514 T HA 0.269 4.619 4.350 0.001 0.000 0.269 514 T C 0.162 174.920 174.700 0.096 0.000 1.017 514 T CA -0.437 61.742 62.100 0.131 0.000 0.899 514 T CB 0.202 69.140 68.868 0.116 0.000 1.077 514 T HN 0.395 nan 8.240 nan 0.000 0.552 515 E N 2.254 122.513 120.200 0.098 0.000 2.191 515 E HA 0.314 4.665 4.350 0.001 0.000 0.278 515 E C -1.934 174.702 176.600 0.059 0.000 0.972 515 E CA -2.774 53.661 56.400 0.058 0.000 0.804 515 E CB 1.815 31.534 29.700 0.031 0.000 1.110 515 E HN -0.006 nan 8.360 nan 0.000 0.394 516 P HA -0.198 nan 4.420 nan 0.000 0.217 516 P C 1.330 178.661 177.300 0.051 0.000 1.158 516 P CA 0.936 64.061 63.100 0.042 0.000 0.887 516 P CB 0.175 31.892 31.700 0.028 0.000 0.792 517 I N -0.611 119.987 120.570 0.046 0.000 2.850 517 I HA -0.171 3.999 4.170 0.001 0.000 0.266 517 I C 1.296 177.486 176.117 0.121 0.000 1.257 517 I CA 1.424 62.767 61.300 0.071 0.000 1.465 517 I CB -0.760 37.264 38.000 0.041 0.000 1.091 517 I HN -0.135 nan 8.210 nan 0.000 0.467 518 D N 0.302 120.760 120.400 0.097 0.000 2.178 518 D HA -0.234 4.407 4.640 0.001 0.000 0.201 518 D C 1.977 178.302 176.300 0.041 0.000 0.980 518 D CA 1.095 55.147 54.000 0.086 0.000 0.842 518 D CB 0.084 40.945 40.800 0.102 0.000 0.948 518 D HN 0.439 nan 8.370 nan 0.000 0.472 519 E N -0.066 120.175 120.200 0.070 0.000 2.106 519 E HA -0.188 4.163 4.350 0.001 0.000 0.192 519 E C 2.001 178.627 176.600 0.042 0.000 0.984 519 E CA 0.759 57.191 56.400 0.053 0.000 0.806 519 E CB -0.444 29.302 29.700 0.078 0.000 0.750 519 E HN 0.397 nan 8.360 nan 0.000 0.458 520 Y N -0.246 120.042 120.300 -0.019 0.000 2.200 520 Y HA -0.214 4.336 4.550 0.001 0.000 0.290 520 Y C 2.456 178.338 175.900 -0.031 0.000 1.137 520 Y CA 1.806 59.890 58.100 -0.028 0.000 1.163 520 Y CB -0.727 37.717 38.460 -0.026 0.000 0.988 520 Y HN 0.317 nan 8.280 nan 0.000 0.518 521 C N -1.029 118.309 119.300 0.064 0.000 2.432 521 C HA -0.136 4.325 4.460 0.001 0.000 0.277 521 C C 2.759 177.673 174.990 -0.127 0.000 1.249 521 C CA 1.428 60.441 59.018 -0.009 0.000 1.725 521 C CB -1.460 26.328 27.740 0.080 0.000 2.028 521 C HN 0.541 nan 8.230 nan 0.000 0.477 522 V N 0.731 120.543 119.914 -0.171 0.000 2.407 522 V HA -0.169 3.952 4.120 0.001 0.000 0.248 522 V C 2.551 178.527 176.094 -0.196 0.000 1.055 522 V CA 2.568 64.707 62.300 -0.268 0.000 1.049 522 V CB -0.714 30.772 31.823 -0.562 0.000 0.662 522 V HN 0.673 nan 8.190 nan 0.000 0.455 523 Q N -0.576 119.116 119.800 -0.180 0.000 2.226 523 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 523 Q C 2.146 178.032 176.000 -0.191 0.000 0.975 523 Q CA 1.679 57.386 55.803 -0.161 0.000 0.866 523 Q CB -0.124 28.512 28.738 -0.170 0.000 0.915 523 Q HN 0.640 nan 8.270 nan 0.000 0.440 524 Q N -1.207 118.440 119.800 -0.254 0.000 2.297 524 Q HA 0.028 4.368 4.340 0.001 0.000 0.203 524 Q C 1.786 177.730 176.000 -0.093 0.000 0.931 524 Q CA 0.343 56.032 55.803 -0.190 0.000 0.885 524 Q CB -0.185 28.402 28.738 -0.251 0.000 0.991 524 Q HN 0.297 nan 8.270 nan 0.000 0.498 525 L N 1.153 122.324 121.223 -0.087 0.000 2.044 525 L HA -0.089 4.252 4.340 0.001 0.000 0.205 525 L C 1.014 177.866 176.870 -0.031 0.000 1.075 525 L CA 1.979 56.798 54.840 -0.036 0.000 0.747 525 L CB -0.211 41.832 42.059 -0.027 0.000 0.903 525 L HN 0.179 nan 8.230 nan 0.000 0.435 526 K N -1.187 119.178 120.400 -0.059 0.000 7.382 526 K HA -0.284 4.037 4.320 0.001 0.000 0.476 526 K C 0.265 176.850 176.600 -0.025 0.000 0.371 526 K CA 1.990 58.252 56.287 -0.042 0.000 1.942 526 K CB -1.166 31.316 32.500 -0.030 0.000 0.717 526 K HN 0.708 nan 8.250 nan 0.000 0.835 527 E N -0.214 119.987 120.200 0.002 0.000 2.446 527 E HA 0.687 5.038 4.350 0.001 0.000 0.276 527 E C -1.197 175.473 176.600 0.117 0.000 0.969 527 E CA -1.078 55.340 56.400 0.029 0.000 0.800 527 E CB 1.780 31.483 29.700 0.004 0.000 1.341 527 E HN 0.135 nan 8.360 nan 0.000 0.460 528 F N 1.281 121.203 119.950 -0.047 0.000 2.607 528 F HA 0.279 4.806 4.527 0.001 0.000 0.322 528 F C -0.856 174.938 175.800 -0.011 0.000 1.176 528 F CA -0.682 57.303 58.000 -0.026 0.000 0.977 528 F CB 1.763 40.745 39.000 -0.029 0.000 1.242 528 F HN 0.682 nan 8.300 nan 0.000 0.465 529 D N 4.727 124.796 120.400 -0.551 0.000 2.686 529 D HA -0.184 4.457 4.640 0.001 0.000 0.235 529 D C 1.114 177.324 176.300 -0.151 0.000 1.160 529 D CA 2.126 55.888 54.000 -0.397 0.000 0.645 529 D CB -0.894 39.617 40.800 -0.482 0.000 1.039 529 D HN 1.400 nan 8.370 nan 0.000 0.423 530 G N -0.483 108.257 108.800 -0.099 0.000 2.212 530 G HA2 -0.336 3.625 3.960 0.001 0.000 0.266 530 G HA3 -0.336 3.625 3.960 0.001 0.000 0.266 530 G C 0.177 175.061 174.900 -0.026 0.000 0.978 530 G CA 0.698 45.767 45.100 -0.052 0.000 0.632 530 G HN 0.477 nan 8.290 nan 0.000 0.537 531 K N 1.281 121.677 120.400 -0.006 0.000 2.234 531 K HA 0.543 4.864 4.320 0.001 0.000 0.277 531 K C 0.319 176.914 176.600 -0.008 0.000 1.038 531 K CA -0.144 56.145 56.287 0.004 0.000 0.888 531 K CB 1.740 34.269 32.500 0.048 0.000 1.091 531 K HN 0.279 nan 8.250 nan 0.000 0.467 532 S N 3.550 119.223 115.700 -0.044 0.000 2.564 532 S HA 0.162 4.632 4.470 0.001 0.000 0.278 532 S C 0.135 174.686 174.600 -0.083 0.000 1.333 532 S CA -0.729 57.439 58.200 -0.053 0.000 1.048 532 S CB 0.242 63.405 63.200 -0.061 0.000 0.900 532 S HN 0.346 nan 8.310 nan 0.000 0.505 533 L N 5.405 126.600 121.223 -0.046 0.000 2.319 533 L HA 0.459 4.799 4.340 0.001 0.000 0.280 533 L C -0.368 176.561 176.870 0.100 0.000 1.099 533 L CA 0.016 54.853 54.840 -0.005 0.000 0.828 533 L CB 0.910 42.935 42.059 -0.057 0.000 1.150 533 L HN 0.536 nan 8.230 nan 0.000 0.442 534 V N 2.473 122.407 119.914 0.033 0.000 2.531 534 V HA 0.307 4.428 4.120 0.001 0.000 0.301 534 V C 0.278 176.119 176.094 -0.422 0.000 1.034 534 V CA -0.789 61.441 62.300 -0.117 0.000 0.865 534 V CB 1.920 33.596 31.823 -0.245 0.000 0.995 534 V HN 0.842 nan 8.190 nan 0.000 0.424 535 S N 2.949 118.280 115.700 -0.615 0.000 2.510 535 S HA 0.169 4.640 4.470 0.001 0.000 0.279 535 S C 1.231 175.620 174.600 -0.351 0.000 1.284 535 S CA -0.141 57.525 58.200 -0.890 0.000 1.059 535 S CB 1.244 64.129 63.200 -0.525 0.000 0.901 535 S HN 0.986 nan 8.310 nan 0.000 0.491 536 V N 3.256 123.015 119.914 -0.258 0.000 2.913 536 V HA -0.023 4.097 4.120 0.001 0.000 0.260 536 V C 2.098 178.190 176.094 -0.004 0.000 1.098 536 V CA 1.778 64.062 62.300 -0.025 0.000 1.121 536 V CB -1.936 29.922 31.823 0.057 0.000 0.714 536 V HN 0.987 nan 8.190 nan 0.000 0.487 537 T N -2.429 112.011 114.554 -0.190 0.000 3.113 537 T HA 0.029 4.380 4.350 0.001 0.000 0.256 537 T C 0.905 175.410 174.700 -0.325 0.000 1.131 537 T CA 0.229 62.049 62.100 -0.467 0.000 1.074 537 T CB -0.328 68.205 68.868 -0.558 0.000 0.944 537 T HN 0.603 nan 8.240 nan 0.000 0.516 538 K N 1.540 121.847 120.400 -0.156 0.000 2.412 538 K HA 0.014 4.335 4.320 0.001 0.000 0.281 538 K C 1.019 177.617 176.600 -0.003 0.000 1.027 538 K CA -0.162 56.077 56.287 -0.081 0.000 0.989 538 K CB 0.554 33.021 32.500 -0.055 0.000 0.935 538 K HN 0.052 nan 8.250 nan 0.000 0.475 539 E N 2.840 123.047 120.200 0.010 0.000 2.072 539 E HA -0.084 4.267 4.350 0.001 0.000 0.190 539 E C 0.931 177.564 176.600 0.055 0.000 0.982 539 E CA 0.971 57.410 56.400 0.066 0.000 0.803 539 E CB -0.103 29.631 29.700 0.056 0.000 0.755 539 E HN 0.841 nan 8.360 nan 0.000 0.453 540 G N 2.262 111.081 108.800 0.031 0.000 3.284 540 G HA2 0.221 4.181 3.960 0.001 0.000 0.251 540 G HA3 0.221 4.181 3.960 0.001 0.000 0.251 540 G C -0.238 174.683 174.900 0.035 0.000 0.913 540 G CA -0.229 44.889 45.100 0.030 0.000 1.947 540 G HN -0.069 nan 8.290 nan 0.000 0.635 541 L N 0.427 121.680 121.223 0.051 0.000 2.309 541 L HA 0.717 5.058 4.340 0.001 0.000 0.282 541 L C -0.691 176.217 176.870 0.064 0.000 1.036 541 L CA -1.261 53.618 54.840 0.064 0.000 0.806 541 L CB 2.058 44.165 42.059 0.080 0.000 1.220 541 L HN 0.195 nan 8.230 nan 0.000 0.429 542 E N 3.755 123.997 120.200 0.070 0.000 2.218 542 E HA 0.422 4.773 4.350 0.001 0.000 0.263 542 E C -0.967 175.685 176.600 0.087 0.000 0.879 542 E CA -0.099 56.341 56.400 0.067 0.000 0.762 542 E CB 1.016 30.748 29.700 0.054 0.000 1.166 542 E HN 0.618 nan 8.360 nan 0.000 0.415 543 L N 2.619 123.905 121.223 0.105 0.000 2.959 543 L HA 0.558 4.898 4.340 0.001 0.000 0.259 543 L C 0.564 177.585 176.870 0.250 0.000 1.185 543 L CA -0.426 54.523 54.840 0.181 0.000 0.998 543 L CB 0.522 42.700 42.059 0.198 0.000 1.337 543 L HN 0.505 nan 8.230 nan 0.000 0.555 544 A N 0.520 123.434 122.820 0.156 0.000 2.445 544 A HA 0.464 4.785 4.320 0.001 0.000 0.242 544 A C 0.972 178.649 177.584 0.155 0.000 1.075 544 A CA 0.654 52.769 52.037 0.130 0.000 0.777 544 A CB 0.278 19.326 19.000 0.082 0.000 1.013 544 A HN 0.405 nan 8.150 nan 0.000 0.493 545 E N 2.065 122.337 120.200 0.121 0.000 2.476 545 E HA 0.120 4.470 4.350 0.001 0.000 0.196 545 E C 0.319 176.962 176.600 0.071 0.000 1.029 545 E CA -0.072 56.395 56.400 0.112 0.000 0.896 545 E CB -0.377 29.368 29.700 0.076 0.000 1.012 545 E HN 0.745 nan 8.360 nan 0.000 0.475 546 N N 0.000 118.736 118.700 0.060 0.000 1.763 546 N HA 0.000 4.741 4.740 0.001 0.000 0.220 546 N CA 0.000 53.074 53.050 0.040 0.000 0.885 546 N CB 0.000 38.508 38.487 0.035 0.000 1.341 546 N HN 0.000 nan 8.380 nan 0.000 0.667