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 3en7_1_B DATA FIRST_RESID 260 DATA SEQUENCE WEIPRESLRL EVKLGQXXXG EVWMGTWNXT TRVAIKTLXX XXXXXXXXXX DATA SEQUENCE XXQVMKKLRH EKLVQLYAVV SEEPIYIVTE YMSKGSLLDF LKGEMGKYLR DATA SEQUENCE LPQLVDMAAQ IASGMAYVER MNYVHRDLRA ANILVGENLV CKVADFXXXX DATA SEQUENCE XXXXXXXXXX XXXXXPIKWT APEAALYGRF TIKSDVWSFG ILLTELTTKG DATA SEQUENCE RVPYPGMVNR EVLDQVERGY RMPCPPECPE SLHDLMCQCW RKDPEERPTF DATA SEQUENCE EYLQAFLEDY FTSTEPQYQP GENL 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 260 W HA 0.000 nan 4.660 nan 0.000 0.303 260 W C 0.000 176.534 176.519 0.025 0.000 1.175 260 W CA 0.000 57.367 57.345 0.036 0.000 1.226 260 W CB 0.000 29.471 29.460 0.019 0.000 1.126 261 E N 1.778 122.107 120.200 0.215 0.000 2.383 261 E HA 0.516 4.866 4.350 0.000 0.000 0.264 261 E C 0.257 176.933 176.600 0.126 0.000 1.050 261 E CA 0.638 57.124 56.400 0.142 0.000 0.896 261 E CB 0.923 30.686 29.700 0.106 0.000 0.982 261 E HN 0.067 nan 8.360 nan 0.000 0.424 262 I N 1.640 122.266 120.570 0.094 0.000 2.686 262 I HA 0.390 4.560 4.170 0.000 0.000 0.295 262 I C -2.401 173.754 176.117 0.064 0.000 1.114 262 I CA -2.325 59.040 61.300 0.108 0.000 1.038 262 I CB 1.561 39.591 38.000 0.050 0.000 1.238 262 I HN 0.293 nan 8.210 nan 0.000 0.420 263 P HA 0.447 nan 4.420 nan 0.000 0.272 263 P C 0.496 177.787 177.300 -0.015 0.000 1.223 263 P CA -0.343 62.775 63.100 0.029 0.000 0.784 263 P CB 0.693 32.414 31.700 0.035 0.000 0.923 264 R N 1.623 122.088 120.500 -0.058 0.000 2.120 264 R HA -0.126 4.214 4.340 0.000 0.000 0.234 264 R C 1.654 177.878 176.300 -0.128 0.000 1.123 264 R CA 1.205 57.219 56.100 -0.142 0.000 0.975 264 R CB -0.162 30.057 30.300 -0.135 0.000 0.866 264 R HN 0.629 nan 8.270 nan 0.000 0.446 265 E N 0.700 120.863 120.200 -0.062 0.000 2.502 265 E HA -0.048 4.302 4.350 0.000 0.000 0.194 265 E C 0.834 177.427 176.600 -0.012 0.000 1.062 265 E CA 0.814 57.186 56.400 -0.046 0.000 0.867 265 E CB 0.165 29.847 29.700 -0.030 0.000 0.888 265 E HN 0.218 nan 8.360 nan 0.000 0.510 266 S N 0.400 116.116 115.700 0.027 0.000 2.603 266 S HA 0.151 4.621 4.470 0.000 0.000 0.220 266 S C 0.916 175.602 174.600 0.143 0.000 0.967 266 S CA -0.158 58.110 58.200 0.113 0.000 0.920 266 S CB -0.181 63.161 63.200 0.238 0.000 0.773 266 S HN 0.157 nan 8.310 nan 0.000 0.529 267 L N 2.081 123.317 121.223 0.021 0.000 2.298 267 L HA 0.657 4.997 4.340 0.000 0.000 0.284 267 L C 0.315 177.150 176.870 -0.060 0.000 1.013 267 L CA -0.587 54.241 54.840 -0.020 0.000 0.824 267 L CB 1.523 43.484 42.059 -0.163 0.000 1.221 267 L HN 0.223 nan 8.230 nan 0.000 0.418 268 R N 3.908 124.398 120.500 -0.017 0.000 2.343 268 R HA 0.671 5.011 4.340 0.000 0.000 0.320 268 R C -1.204 175.072 176.300 -0.041 0.000 0.956 268 R CA -0.591 55.484 56.100 -0.042 0.000 0.836 268 R CB 0.976 31.268 30.300 -0.013 0.000 1.151 268 R HN 0.469 nan 8.270 nan 0.000 0.450 269 L N 2.941 124.087 121.223 -0.128 0.000 2.270 269 L HA 0.321 4.661 4.340 0.000 0.000 0.286 269 L C 0.928 177.803 176.870 0.007 0.000 1.059 269 L CA 0.121 54.860 54.840 -0.169 0.000 0.839 269 L CB 1.437 43.077 42.059 -0.698 0.000 1.221 269 L HN 0.908 nan 8.230 nan 0.000 0.431 270 E N 1.614 121.962 120.200 0.247 0.000 2.162 270 E HA 0.168 4.518 4.350 0.000 0.000 0.193 270 E C -0.399 176.445 176.600 0.407 0.000 0.953 270 E CA 0.453 57.008 56.400 0.257 0.000 0.849 270 E CB 0.704 30.481 29.700 0.129 0.000 0.810 270 E HN 0.271 nan 8.360 nan 0.000 0.470 271 V N 1.997 122.185 119.914 0.457 0.000 2.532 271 V HA 0.135 4.255 4.120 0.000 0.000 0.294 271 V C -0.676 175.328 176.094 -0.150 0.000 1.036 271 V CA -1.015 61.369 62.300 0.139 0.000 0.876 271 V CB 1.660 33.524 31.823 0.069 0.000 1.012 271 V HN 0.026 nan 8.190 nan 0.000 0.432 272 K N 3.364 123.219 120.400 -0.908 0.000 2.448 272 K HA 0.311 4.631 4.320 0.000 0.000 0.278 272 K C 0.381 176.670 176.600 -0.519 0.000 1.009 272 K CA 0.222 55.720 56.287 -1.315 0.000 0.995 272 K CB 0.647 32.291 32.500 -1.425 0.000 0.917 272 K HN 0.663 nan 8.250 nan 0.000 0.481 273 L N 2.287 123.288 121.223 -0.369 0.000 2.577 273 L HA 0.337 4.677 4.340 0.000 0.000 0.225 273 L C 0.855 177.638 176.870 -0.145 0.000 1.053 273 L CA 0.019 54.762 54.840 -0.162 0.000 0.866 273 L CB 0.895 42.927 42.059 -0.045 0.000 1.132 273 L HN 0.815 nan 8.230 nan 0.000 0.486 274 G N -0.614 108.084 108.800 -0.170 0.000 2.755 274 G HA2 0.572 4.532 3.960 0.000 0.000 0.297 274 G HA3 0.572 4.532 3.960 0.000 0.000 0.297 274 G C -1.383 173.449 174.900 -0.113 0.000 1.441 274 G CA 0.169 45.198 45.100 -0.117 0.000 0.964 274 G HN -0.021 nan 8.290 nan 0.000 0.540 280 E N -1.293 118.931 120.200 0.040 0.000 2.383 280 E HA 0.639 4.989 4.350 0.000 0.000 0.275 280 E C -1.424 175.250 176.600 0.124 0.000 0.918 280 E CA -0.730 55.725 56.400 0.093 0.000 0.764 280 E CB 3.151 32.991 29.700 0.233 0.000 1.252 280 E HN 0.356 nan 8.360 nan 0.000 0.449 281 V N 2.825 122.776 119.914 0.062 0.000 2.483 281 V HA 0.449 4.569 4.120 0.000 0.000 0.297 281 V C -1.256 174.871 176.094 0.055 0.000 1.027 281 V CA -0.615 61.747 62.300 0.103 0.000 0.855 281 V CB 0.815 32.661 31.823 0.038 0.000 0.995 281 V HN 0.604 nan 8.190 nan 0.000 0.424 282 W N 4.030 125.361 121.300 0.052 0.000 2.719 282 W HA 0.693 5.353 4.660 0.000 0.000 0.352 282 W C 0.111 176.679 176.519 0.082 0.000 1.085 282 W CA -0.736 56.647 57.345 0.064 0.000 1.187 282 W CB 1.699 31.198 29.460 0.064 0.000 1.417 282 W HN 0.329 nan 8.180 nan 0.000 0.557 283 M N 2.325 122.109 119.600 0.307 0.000 2.318 283 M HA 0.700 5.181 4.480 0.000 0.000 0.347 283 M C -0.055 176.328 176.300 0.138 0.000 1.175 283 M CA 0.252 55.650 55.300 0.163 0.000 1.075 283 M CB 0.886 33.486 32.600 0.001 0.000 1.614 283 M HN 0.662 nan 8.290 nan 0.000 0.456 284 G N 2.288 111.121 108.800 0.055 0.000 2.846 284 G HA2 0.643 4.603 3.960 0.000 0.000 0.299 284 G HA3 0.643 4.603 3.960 0.000 0.000 0.299 284 G C -1.688 173.238 174.900 0.042 0.000 1.242 284 G CA -0.406 44.730 45.100 0.061 0.000 0.800 284 G HN 0.595 nan 8.290 nan 0.000 0.538 285 T N -0.124 114.474 114.554 0.074 0.000 2.876 285 T HA 0.491 4.841 4.350 0.000 0.000 0.289 285 T C -1.871 172.953 174.700 0.206 0.000 1.014 285 T CA -0.192 61.973 62.100 0.109 0.000 0.986 285 T CB 2.233 71.136 68.868 0.059 0.000 1.021 285 T HN 0.532 nan 8.240 nan 0.000 0.458 286 W N 2.884 124.197 121.300 0.021 0.000 2.587 286 W HA 0.546 5.206 4.660 -0.000 0.000 0.324 286 W C 0.390 176.908 176.519 -0.001 0.000 1.040 286 W CA 0.059 57.417 57.345 0.022 0.000 1.222 286 W CB -0.586 28.917 29.460 0.072 0.000 1.381 286 W HN 1.285 nan 8.180 nan 0.000 0.483 290 T N 2.920 117.480 114.554 0.011 0.000 2.749 290 T HA 0.647 4.997 4.350 0.000 0.000 0.287 290 T C -0.255 174.551 174.700 0.176 0.000 0.970 290 T CA -0.534 61.624 62.100 0.096 0.000 0.980 290 T CB 1.912 70.853 68.868 0.122 0.000 0.924 290 T HN 0.496 nan 8.240 nan 0.000 0.456 291 R N 2.717 123.300 120.500 0.139 0.000 2.491 291 R HA 0.477 4.817 4.340 0.000 0.000 0.283 291 R C -0.402 176.018 176.300 0.200 0.000 1.072 291 R CA -0.201 55.948 56.100 0.082 0.000 1.048 291 R CB 0.128 30.417 30.300 -0.017 0.000 0.983 291 R HN 0.575 nan 8.270 nan 0.000 0.450 292 V N 0.258 120.252 119.914 0.133 0.000 3.178 292 V HA 0.830 4.950 4.120 0.000 0.000 0.302 292 V C -1.084 175.118 176.094 0.180 0.000 1.262 292 V CA -0.958 61.471 62.300 0.215 0.000 1.030 292 V CB 1.727 33.700 31.823 0.251 0.000 1.074 292 V HN 0.909 nan 8.190 nan 0.000 0.438 293 A N 2.779 125.720 122.820 0.201 0.000 2.301 293 A HA 0.933 5.253 4.320 0.000 0.000 0.312 293 A C -0.565 177.094 177.584 0.125 0.000 1.182 293 A CA -0.622 51.537 52.037 0.203 0.000 0.826 293 A CB 0.495 19.596 19.000 0.170 0.000 1.134 293 A HN 1.025 nan 8.150 nan 0.000 0.501 294 I N 1.857 122.532 120.570 0.175 0.000 2.439 294 I HA 0.453 4.623 4.170 0.000 0.000 0.283 294 I C 0.518 176.747 176.117 0.186 0.000 1.023 294 I CA -0.354 61.048 61.300 0.170 0.000 1.100 294 I CB 1.728 39.847 38.000 0.198 0.000 1.238 294 I HN 0.687 nan 8.210 nan 0.000 0.445 295 K N 3.421 123.883 120.400 0.103 0.000 2.201 295 K HA 0.737 5.057 4.320 0.000 0.000 0.278 295 K C 0.004 176.596 176.600 -0.012 0.000 1.027 295 K CA -0.602 55.721 56.287 0.061 0.000 0.909 295 K CB 0.962 33.470 32.500 0.014 0.000 1.062 295 K HN 0.698 nan 8.250 nan 0.000 0.465 296 T N -2.510 112.010 114.554 -0.057 0.000 2.918 296 T HA 0.832 5.182 4.350 0.000 0.000 0.286 296 T C 0.232 174.822 174.700 -0.183 0.000 1.026 296 T CA -0.016 61.922 62.100 -0.269 0.000 1.031 296 T CB 0.938 69.604 68.868 -0.336 0.000 1.046 296 T HN 1.409 nan 8.240 nan 0.000 0.479 313 V N 0.677 120.498 119.914 -0.154 0.000 2.867 313 V HA 0.060 4.180 4.120 0.000 0.000 0.260 313 V C 2.308 178.208 176.094 -0.323 0.000 1.099 313 V CA 2.295 64.462 62.300 -0.223 0.000 1.122 313 V CB -0.672 30.987 31.823 -0.274 0.000 0.708 313 V HN 0.620 nan 8.190 nan 0.000 0.490 314 M N 0.497 119.908 119.600 -0.317 0.000 2.446 314 M HA -0.129 4.351 4.480 0.000 0.000 0.263 314 M C 2.536 178.603 176.300 -0.389 0.000 1.066 314 M CA 1.817 56.909 55.300 -0.347 0.000 1.087 314 M CB -0.272 32.178 32.600 -0.251 0.000 1.406 314 M HN 0.613 nan 8.290 nan 0.000 0.459 315 K N 0.829 120.951 120.400 -0.462 0.000 2.365 315 K HA -0.059 4.261 4.320 0.000 0.000 0.199 315 K C 1.974 178.511 176.600 -0.106 0.000 1.045 315 K CA 1.750 57.722 56.287 -0.526 0.000 0.962 315 K CB -1.062 31.059 32.500 -0.631 0.000 0.759 315 K HN 0.579 nan 8.250 nan 0.000 0.469 316 K N 0.232 120.558 120.400 -0.123 0.000 2.168 316 K HA 0.413 4.733 4.320 0.000 0.000 0.201 316 K C 1.091 177.690 176.600 -0.002 0.000 1.049 316 K CA 0.596 56.865 56.287 -0.029 0.000 0.974 316 K CB -0.143 32.328 32.500 -0.050 0.000 0.792 316 K HN 0.403 nan 8.250 nan 0.000 0.463 317 L N 1.790 122.951 121.223 -0.102 0.000 2.281 317 L HA 0.422 4.762 4.340 0.000 0.000 0.285 317 L C 0.212 177.127 176.870 0.076 0.000 1.074 317 L CA -0.667 54.200 54.840 0.046 0.000 0.817 317 L CB 1.379 43.357 42.059 -0.134 0.000 1.168 317 L HN 0.307 nan 8.230 nan 0.000 0.434 318 R N 3.475 124.039 120.500 0.105 0.000 2.513 318 R HA 0.533 4.873 4.340 0.000 0.000 0.301 318 R C -1.355 174.766 176.300 -0.297 0.000 0.968 318 R CA -0.570 55.513 56.100 -0.030 0.000 0.872 318 R CB 1.194 31.525 30.300 0.052 0.000 1.177 318 R HN 0.660 nan 8.270 nan 0.000 0.444 319 H N 1.886 120.743 119.070 -0.356 0.000 3.081 319 H HA 0.077 4.633 4.556 -0.000 0.000 0.322 319 H C -0.176 175.039 175.328 -0.188 0.000 1.266 319 H CA 0.652 56.432 56.048 -0.447 0.000 1.279 319 H CB 1.772 31.011 29.762 -0.871 0.000 1.954 319 H HN 0.777 nan 8.280 nan 0.000 0.530 320 E N 2.653 122.560 120.200 -0.488 0.000 2.333 320 E HA -0.094 4.256 4.350 0.000 0.000 0.198 320 E C 0.719 177.331 176.600 0.020 0.000 1.007 320 E CA 1.191 57.479 56.400 -0.187 0.000 0.845 320 E CB -0.003 29.558 29.700 -0.230 0.000 0.766 320 E HN 0.368 nan 8.360 nan 0.000 0.507 321 K N -0.984 119.570 120.400 0.258 0.000 2.438 321 K HA 0.302 4.622 4.320 0.000 0.000 0.205 321 K C -0.689 176.006 176.600 0.159 0.000 1.033 321 K CA -0.360 56.047 56.287 0.200 0.000 1.089 321 K CB 0.623 33.251 32.500 0.214 0.000 0.857 321 K HN 0.212 nan 8.250 nan 0.000 0.522 322 L N 1.316 122.644 121.223 0.175 0.000 2.307 322 L HA 0.273 4.613 4.340 0.000 0.000 0.284 322 L C -0.151 176.790 176.870 0.119 0.000 1.023 322 L CA -0.910 54.038 54.840 0.180 0.000 0.810 322 L CB 1.699 43.882 42.059 0.208 0.000 1.231 322 L HN -0.196 nan 8.230 nan 0.000 0.423 323 V N 2.775 122.747 119.914 0.098 0.000 2.617 323 V HA 0.023 4.144 4.120 0.000 0.000 0.304 323 V C 0.348 176.464 176.094 0.036 0.000 1.040 323 V CA -0.320 62.001 62.300 0.034 0.000 1.149 323 V CB 0.390 32.208 31.823 -0.009 0.000 0.914 323 V HN 0.757 nan 8.190 nan 0.000 0.487 324 Q N 3.840 123.630 119.800 -0.017 0.000 2.331 324 Q HA 0.422 4.762 4.340 0.000 0.000 0.257 324 Q C -0.838 175.104 176.000 -0.097 0.000 0.957 324 Q CA -0.476 55.334 55.803 0.012 0.000 0.923 324 Q CB 1.289 30.095 28.738 0.114 0.000 1.212 324 Q HN 0.695 nan 8.270 nan 0.000 0.443 325 L N 5.278 126.487 121.223 -0.024 0.000 2.455 325 L HA 0.081 4.421 4.340 0.000 0.000 0.272 325 L C -0.465 176.565 176.870 0.266 0.000 1.174 325 L CA 0.736 55.545 54.840 -0.053 0.000 0.869 325 L CB 0.209 42.133 42.059 -0.224 0.000 1.130 325 L HN 0.733 nan 8.230 nan 0.000 0.474 326 Y N 4.118 124.457 120.300 0.065 0.000 2.382 326 Y HA 0.592 5.142 4.550 -0.000 0.000 0.292 326 Y C 0.927 176.881 175.900 0.091 0.000 1.151 326 Y CA 0.022 58.172 58.100 0.083 0.000 1.198 326 Y CB -0.521 37.816 38.460 -0.205 0.000 1.195 326 Y HN 0.664 nan 8.280 nan 0.000 0.530 327 A N -0.956 121.894 122.820 0.050 0.000 2.606 327 A HA 0.799 5.119 4.320 0.000 0.000 0.293 327 A C -1.536 176.036 177.584 -0.021 0.000 1.082 327 A CA -0.024 52.007 52.037 -0.011 0.000 0.685 327 A CB 0.842 19.594 19.000 -0.413 0.000 1.284 327 A HN 0.173 nan 8.150 nan 0.000 0.408 328 V N -0.176 119.762 119.914 0.040 0.000 2.823 328 V HA 0.762 4.882 4.120 0.000 0.000 0.312 328 V C -0.760 175.359 176.094 0.043 0.000 1.072 328 V CA -0.895 61.419 62.300 0.022 0.000 0.937 328 V CB 2.184 34.014 31.823 0.012 0.000 1.013 328 V HN 0.891 nan 8.190 nan 0.000 0.430 329 V N 4.218 124.173 119.914 0.068 0.000 2.284 329 V HA 0.255 4.375 4.120 0.000 0.000 0.274 329 V C 1.066 177.216 176.094 0.094 0.000 1.023 329 V CA 0.331 62.684 62.300 0.089 0.000 0.808 329 V CB 0.303 32.199 31.823 0.121 0.000 1.035 329 V HN 1.034 nan 8.190 nan 0.000 0.445 330 S N 2.524 118.261 115.700 0.061 0.000 2.338 330 S HA -0.067 4.403 4.470 0.000 0.000 0.218 330 S C 1.308 175.931 174.600 0.039 0.000 1.032 330 S CA 1.339 59.564 58.200 0.040 0.000 0.999 330 S CB -0.184 63.037 63.200 0.034 0.000 0.905 330 S HN 0.981 nan 8.310 nan 0.000 0.439 331 E N 1.954 122.181 120.200 0.045 0.000 2.480 331 E HA 0.395 4.745 4.350 0.000 0.000 0.258 331 E C 0.083 176.710 176.600 0.046 0.000 0.984 331 E CA 0.348 56.770 56.400 0.038 0.000 0.930 331 E CB -1.077 28.645 29.700 0.037 0.000 0.936 331 E HN 0.637 nan 8.360 nan 0.000 0.466 332 E N 3.343 123.557 120.200 0.024 0.000 2.608 332 E HA 0.305 4.655 4.350 0.000 0.000 0.259 332 E C -1.884 174.737 176.600 0.034 0.000 0.951 332 E CA -0.605 55.803 56.400 0.013 0.000 0.945 332 E CB -0.798 28.902 29.700 -0.001 0.000 0.916 332 E HN 0.581 nan 8.360 nan 0.000 0.477 333 P HA 0.196 nan 4.420 nan 0.000 0.271 333 P C -0.296 177.008 177.300 0.008 0.000 1.233 333 P CA -0.215 62.878 63.100 -0.011 0.000 0.764 333 P CB 0.234 31.932 31.700 -0.002 0.000 0.825 334 I N 3.355 123.876 120.570 -0.082 0.000 2.720 334 I HA 0.174 4.344 4.170 0.000 0.000 0.287 334 I C -0.073 175.932 176.117 -0.187 0.000 1.090 334 I CA -0.071 61.207 61.300 -0.036 0.000 1.384 334 I CB 0.221 38.193 38.000 -0.048 0.000 1.420 334 I HN 0.324 nan 8.210 nan 0.000 0.575 335 Y N 4.536 124.816 120.300 -0.034 0.000 2.421 335 Y HA 0.526 5.076 4.550 0.000 0.000 0.339 335 Y C -0.633 175.234 175.900 -0.055 0.000 0.996 335 Y CA -0.675 57.400 58.100 -0.042 0.000 1.046 335 Y CB 1.855 40.283 38.460 -0.054 0.000 1.226 335 Y HN 0.275 nan 8.280 nan 0.000 0.445 336 I N 3.861 124.475 120.570 0.073 0.000 2.389 336 I HA 0.479 4.649 4.170 0.000 0.000 0.288 336 I C -0.936 175.179 176.117 -0.004 0.000 0.999 336 I CA -0.688 60.614 61.300 0.003 0.000 1.129 336 I CB 1.555 39.534 38.000 -0.034 0.000 1.288 336 I HN 0.214 nan 8.210 nan 0.000 0.444 337 V N 5.182 125.060 119.914 -0.059 0.000 2.384 337 V HA 0.684 4.804 4.120 0.000 0.000 0.287 337 V C 0.291 176.295 176.094 -0.149 0.000 1.020 337 V CA -0.410 61.830 62.300 -0.101 0.000 0.850 337 V CB 1.339 33.025 31.823 -0.228 0.000 0.987 337 V HN 0.897 nan 8.190 nan 0.000 0.436 338 T N 0.609 115.049 114.554 -0.189 0.000 2.888 338 T HA 0.607 4.957 4.350 0.000 0.000 0.288 338 T C -0.221 174.112 174.700 -0.612 0.000 1.063 338 T CA -0.862 60.997 62.100 -0.402 0.000 1.010 338 T CB 1.775 70.505 68.868 -0.230 0.000 1.214 338 T HN 0.833 nan 8.240 nan 0.000 0.533 339 E N 0.516 120.158 120.200 -0.930 0.000 2.442 339 E HA -0.012 4.338 4.350 0.000 0.000 0.262 339 E C -1.155 175.398 176.600 -0.078 0.000 1.004 339 E CA -0.658 55.440 56.400 -0.504 0.000 0.928 339 E CB 0.158 29.701 29.700 -0.261 0.000 0.937 339 E HN 0.620 nan 8.360 nan 0.000 0.446 340 Y N 4.479 124.757 120.300 -0.037 0.000 2.436 340 Y HA 0.109 4.660 4.550 0.000 0.000 0.336 340 Y C -0.409 175.487 175.900 -0.008 0.000 1.049 340 Y CA -0.626 57.475 58.100 0.000 0.000 1.294 340 Y CB 0.657 39.149 38.460 0.053 0.000 1.179 340 Y HN 0.486 nan 8.280 nan 0.000 0.520 341 M N 6.283 125.558 119.600 -0.542 0.000 2.055 341 M HA 0.117 4.597 4.480 0.000 0.000 0.347 341 M C 1.102 176.940 176.300 -0.770 0.000 1.123 341 M CA -0.160 54.846 55.300 -0.491 0.000 1.035 341 M CB 0.674 33.097 32.600 -0.296 0.000 1.484 341 M HN 0.802 nan 8.290 nan 0.000 0.428 342 S N 1.801 117.127 115.700 -0.622 0.000 2.595 342 S HA -0.025 4.445 4.470 0.000 0.000 0.235 342 S C 0.904 175.367 174.600 -0.230 0.000 0.974 342 S CA 0.705 58.638 58.200 -0.444 0.000 0.942 342 S CB 0.001 63.178 63.200 -0.039 0.000 0.766 342 S HN 0.558 nan 8.310 nan 0.000 0.536 343 K N 0.956 121.196 120.400 -0.266 0.000 2.413 343 K HA 0.345 4.665 4.320 0.000 0.000 0.204 343 K C 1.344 177.865 176.600 -0.131 0.000 1.041 343 K CA 0.383 56.562 56.287 -0.180 0.000 1.082 343 K CB 0.079 32.368 32.500 -0.351 0.000 0.871 343 K HN 0.447 nan 8.250 nan 0.000 0.535 344 G N 2.186 110.883 108.800 -0.171 0.000 2.578 344 G HA2 -0.345 3.615 3.960 0.000 0.000 0.275 344 G HA3 -0.345 3.615 3.960 0.000 0.000 0.275 344 G C -0.005 174.839 174.900 -0.093 0.000 1.271 344 G CA 0.197 45.229 45.100 -0.114 0.000 0.941 344 G HN 0.405 nan 8.290 nan 0.000 0.564 345 S N -0.570 115.101 115.700 -0.047 0.000 2.573 345 S HA 0.328 4.798 4.470 0.000 0.000 0.277 345 S C 1.555 176.165 174.600 0.017 0.000 1.346 345 S CA 0.358 58.538 58.200 -0.033 0.000 1.034 345 S CB 1.433 64.616 63.200 -0.028 0.000 0.879 345 S HN 1.895 nan 8.310 nan 0.000 0.528 346 L N 1.808 123.041 121.223 0.017 0.000 2.127 346 L HA -0.006 4.334 4.340 0.000 0.000 0.211 346 L C 1.992 178.943 176.870 0.135 0.000 1.089 346 L CA 1.592 56.490 54.840 0.097 0.000 0.757 346 L CB -1.232 40.865 42.059 0.064 0.000 0.899 346 L HN 0.856 nan 8.230 nan 0.000 0.434 347 L N -0.607 120.661 121.223 0.075 0.000 2.056 347 L HA -0.156 4.184 4.340 0.000 0.000 0.207 347 L C 2.000 178.919 176.870 0.081 0.000 1.078 347 L CA 1.839 56.722 54.840 0.071 0.000 0.749 347 L CB -0.927 41.154 42.059 0.036 0.000 0.901 347 L HN 0.268 nan 8.230 nan 0.000 0.433 348 D N -0.940 119.509 120.400 0.082 0.000 2.117 348 D HA -0.220 4.420 4.640 0.000 0.000 0.197 348 D C 1.998 178.386 176.300 0.146 0.000 0.987 348 D CA 1.278 55.331 54.000 0.090 0.000 0.829 348 D CB -0.366 40.478 40.800 0.072 0.000 0.961 348 D HN 0.338 nan 8.370 nan 0.000 0.460 349 F N 1.315 121.266 119.950 0.002 0.000 2.095 349 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 349 F C 2.096 177.909 175.800 0.022 0.000 1.104 349 F CA 1.145 59.151 58.000 0.010 0.000 1.232 349 F CB -0.484 38.518 39.000 0.004 0.000 0.987 349 F HN -0.095 nan 8.300 nan 0.000 0.475 350 L N -0.379 120.866 121.223 0.037 0.000 2.201 350 L HA -0.191 4.149 4.340 0.000 0.000 0.212 350 L C 2.144 178.979 176.870 -0.058 0.000 1.105 350 L CA 1.354 56.159 54.840 -0.059 0.000 0.775 350 L CB -0.541 41.533 42.059 0.026 0.000 0.913 350 L HN 0.063 nan 8.230 nan 0.000 0.440 351 K N -0.294 120.099 120.400 -0.013 0.000 2.400 351 K HA 0.093 4.413 4.320 0.000 0.000 0.194 351 K C 1.194 177.780 176.600 -0.023 0.000 1.033 351 K CA 0.207 56.488 56.287 -0.010 0.000 1.021 351 K CB 0.237 32.747 32.500 0.017 0.000 0.808 351 K HN 0.294 nan 8.250 nan 0.000 0.505 352 G N 0.466 109.244 108.800 -0.036 0.000 2.543 352 G HA2 -0.038 3.922 3.960 0.000 0.000 0.267 352 G HA3 -0.038 3.922 3.960 0.000 0.000 0.267 352 G C 0.406 175.280 174.900 -0.043 0.000 1.406 352 G CA -0.346 44.741 45.100 -0.022 0.000 1.048 352 G HN 0.068 nan 8.290 nan 0.000 0.548 353 E N -1.076 119.123 120.200 -0.001 0.000 2.097 353 E HA -0.124 4.226 4.350 0.000 0.000 0.196 353 E C 0.849 177.492 176.600 0.071 0.000 1.000 353 E CA 0.731 57.159 56.400 0.047 0.000 0.804 353 E CB -0.063 29.690 29.700 0.089 0.000 0.740 353 E HN 0.160 nan 8.360 nan 0.000 0.454 354 M N -0.798 118.777 119.600 -0.042 0.000 2.245 354 M HA 0.106 4.586 4.480 0.000 0.000 0.330 354 M C 1.393 177.579 176.300 -0.189 0.000 1.098 354 M CA 1.293 56.523 55.300 -0.116 0.000 1.172 354 M CB 0.501 32.761 32.600 -0.567 0.000 1.467 354 M HN 0.412 nan 8.290 nan 0.000 0.454 355 G N 2.354 111.087 108.800 -0.112 0.000 2.313 355 G HA2 -0.300 3.660 3.960 0.000 0.000 0.215 355 G HA3 -0.300 3.660 3.960 0.000 0.000 0.215 355 G C 0.876 175.695 174.900 -0.135 0.000 1.023 355 G CA 0.408 45.418 45.100 -0.150 0.000 0.626 355 G HN 0.732 nan 8.290 nan 0.000 0.503 356 K N -0.141 120.133 120.400 -0.211 0.000 2.362 356 K HA 0.192 4.512 4.320 0.000 0.000 0.200 356 K C 1.795 178.152 176.600 -0.405 0.000 1.046 356 K CA 1.695 57.776 56.287 -0.343 0.000 0.952 356 K CB -0.209 32.012 32.500 -0.466 0.000 0.753 356 K HN 0.470 nan 8.250 nan 0.000 0.466 357 Y N 1.191 121.453 120.300 -0.063 0.000 2.498 357 Y HA 0.303 4.852 4.550 -0.000 0.000 0.259 357 Y C 0.637 176.515 175.900 -0.037 0.000 1.086 357 Y CA -0.724 57.350 58.100 -0.044 0.000 1.287 357 Y CB 0.297 38.730 38.460 -0.045 0.000 1.146 357 Y HN -0.149 nan 8.280 nan 0.000 0.523 358 L N 1.992 123.259 121.223 0.073 0.000 2.483 358 L HA 0.125 4.465 4.340 0.000 0.000 0.276 358 L C 0.372 177.270 176.870 0.046 0.000 1.213 358 L CA 0.280 55.145 54.840 0.041 0.000 0.843 358 L CB 0.247 42.300 42.059 -0.010 0.000 1.107 358 L HN 0.095 nan 8.230 nan 0.000 0.487 359 R N 1.294 121.830 120.500 0.061 0.000 2.885 359 R HA 0.293 4.633 4.340 0.000 0.000 0.260 359 R C 0.610 176.953 176.300 0.070 0.000 1.107 359 R CA -1.001 55.150 56.100 0.086 0.000 0.978 359 R CB 0.570 30.947 30.300 0.129 0.000 1.227 359 R HN 0.366 nan 8.270 nan 0.000 0.473 360 L N 2.062 123.341 121.223 0.094 0.000 2.013 360 L HA -0.134 4.206 4.340 0.000 0.000 0.212 360 L C -0.919 175.980 176.870 0.048 0.000 1.073 360 L CA 2.280 57.156 54.840 0.060 0.000 0.753 360 L CB -1.035 41.049 42.059 0.043 0.000 0.890 360 L HN 0.507 nan 8.230 nan 0.000 0.432 361 P HA -0.181 nan 4.420 nan 0.000 0.216 361 P C 1.306 178.587 177.300 -0.032 0.000 1.150 361 P CA 1.230 64.178 63.100 -0.253 0.000 0.837 361 P CB 0.043 31.478 31.700 -0.441 0.000 0.786 362 Q N -0.753 119.049 119.800 0.004 0.000 2.083 362 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 362 Q C 2.194 178.237 176.000 0.071 0.000 0.969 362 Q CA 1.235 57.068 55.803 0.049 0.000 0.838 362 Q CB -1.212 27.566 28.738 0.067 0.000 0.900 362 Q HN 0.240 nan 8.270 nan 0.000 0.436 363 L N -0.618 120.642 121.223 0.060 0.000 2.093 363 L HA -0.133 4.207 4.340 0.000 0.000 0.208 363 L C 2.108 179.002 176.870 0.040 0.000 1.085 363 L CA 0.655 55.525 54.840 0.050 0.000 0.755 363 L CB -0.509 41.566 42.059 0.027 0.000 0.904 363 L HN 0.086 nan 8.230 nan 0.000 0.435 364 V N -0.225 119.719 119.914 0.050 0.000 2.427 364 V HA -0.282 3.838 4.120 0.000 0.000 0.248 364 V C 2.324 178.467 176.094 0.082 0.000 1.051 364 V CA 1.927 64.240 62.300 0.022 0.000 1.048 364 V CB -0.475 31.353 31.823 0.009 0.000 0.666 364 V HN 0.543 nan 8.190 nan 0.000 0.456 365 D N -0.240 120.225 120.400 0.109 0.000 2.117 365 D HA -0.199 4.441 4.640 0.000 0.000 0.197 365 D C 2.200 178.559 176.300 0.100 0.000 0.987 365 D CA 1.601 55.663 54.000 0.104 0.000 0.829 365 D CB 0.053 40.905 40.800 0.086 0.000 0.961 365 D HN 0.386 nan 8.370 nan 0.000 0.460 366 M N 0.616 120.274 119.600 0.096 0.000 2.086 366 M HA -0.157 4.323 4.480 0.000 0.000 0.261 366 M C 2.597 178.972 176.300 0.126 0.000 1.067 366 M CA 1.544 56.904 55.300 0.100 0.000 1.116 366 M CB -0.333 32.328 32.600 0.102 0.000 1.348 366 M HN 0.012 nan 8.290 nan 0.000 0.407 367 A N 0.508 123.403 122.820 0.125 0.000 1.940 367 A HA -0.108 4.212 4.320 0.000 0.000 0.219 367 A C 2.377 180.180 177.584 0.367 0.000 1.176 367 A CA 2.066 54.232 52.037 0.215 0.000 0.631 367 A CB -0.928 18.139 19.000 0.113 0.000 0.814 367 A HN 0.528 nan 8.150 nan 0.000 0.446 368 A N -0.905 122.052 122.820 0.228 0.000 1.877 368 A HA -0.220 4.100 4.320 0.000 0.000 0.216 368 A C 2.117 179.794 177.584 0.154 0.000 1.186 368 A CA 1.710 53.858 52.037 0.185 0.000 0.620 368 A CB -0.653 18.427 19.000 0.133 0.000 0.822 368 A HN 0.622 nan 8.150 nan 0.000 0.443 369 Q N -0.522 119.359 119.800 0.136 0.000 2.112 369 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 369 Q C 2.032 178.103 176.000 0.119 0.000 0.987 369 Q CA 1.908 57.781 55.803 0.116 0.000 0.858 369 Q CB -0.389 28.404 28.738 0.092 0.000 0.905 369 Q HN 0.779 nan 8.270 nan 0.000 0.420 370 I N 0.115 120.784 120.570 0.165 0.000 2.163 370 I HA -0.267 3.903 4.170 0.000 0.000 0.240 370 I C 2.455 178.614 176.117 0.070 0.000 1.081 370 I CA 0.836 62.240 61.300 0.174 0.000 1.353 370 I CB -0.556 37.643 38.000 0.331 0.000 1.054 370 I HN 0.173 nan 8.210 nan 0.000 0.407 371 A N 0.192 123.059 122.820 0.078 0.000 1.884 371 A HA -0.332 3.988 4.320 0.000 0.000 0.219 371 A C 2.504 180.046 177.584 -0.071 0.000 1.197 371 A CA 2.658 54.606 52.037 -0.148 0.000 0.637 371 A CB -1.141 17.806 19.000 -0.089 0.000 0.827 371 A HN 0.423 nan 8.150 nan 0.000 0.450 372 S N -0.928 114.786 115.700 0.023 0.000 2.359 372 S HA -0.106 4.364 4.470 0.000 0.000 0.223 372 S C 2.051 176.625 174.600 -0.045 0.000 1.039 372 S CA 2.052 60.285 58.200 0.054 0.000 1.042 372 S CB -0.851 62.432 63.200 0.137 0.000 0.915 372 S HN 0.804 nan 8.310 nan 0.000 0.439 373 G N 1.487 110.249 108.800 -0.064 0.000 2.433 373 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 373 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 373 G C 1.434 176.203 174.900 -0.219 0.000 1.186 373 G CA 1.135 46.131 45.100 -0.174 0.000 0.779 373 G HN 0.428 nan 8.290 nan 0.000 0.543 374 M N 1.331 120.732 119.600 -0.331 0.000 2.267 374 M HA 0.020 4.500 4.480 0.000 0.000 0.263 374 M C 2.879 178.859 176.300 -0.533 0.000 1.063 374 M CA 0.925 55.818 55.300 -0.678 0.000 1.090 374 M CB -1.245 30.404 32.600 -1.586 0.000 1.392 374 M HN 0.340 nan 8.290 nan 0.000 0.422 375 A N -1.037 121.637 122.820 -0.242 0.000 1.898 375 A HA -0.211 4.109 4.320 0.000 0.000 0.216 375 A C 2.145 179.722 177.584 -0.012 0.000 1.181 375 A CA 1.323 53.355 52.037 -0.008 0.000 0.620 375 A CB -1.101 17.942 19.000 0.073 0.000 0.819 375 A HN 0.506 nan 8.150 nan 0.000 0.442 376 Y N 0.811 120.973 120.300 -0.230 0.000 2.224 376 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 376 Y C 2.212 178.055 175.900 -0.095 0.000 1.146 376 Y CA 1.876 59.849 58.100 -0.212 0.000 1.182 376 Y CB -0.331 37.792 38.460 -0.561 0.000 0.983 376 Y HN 0.061 nan 8.280 nan 0.000 0.524 377 V N 0.729 120.554 119.914 -0.149 0.000 2.343 377 V HA -0.316 3.804 4.120 0.000 0.000 0.247 377 V C 2.364 178.433 176.094 -0.041 0.000 1.051 377 V CA 2.282 64.522 62.300 -0.101 0.000 1.036 377 V CB -0.768 31.065 31.823 0.016 0.000 0.654 377 V HN 0.489 nan 8.190 nan 0.000 0.451 378 E N 0.230 120.421 120.200 -0.016 0.000 2.031 378 E HA -0.250 4.100 4.350 0.000 0.000 0.193 378 E C 2.504 179.115 176.600 0.017 0.000 0.994 378 E CA 1.440 57.882 56.400 0.071 0.000 0.800 378 E CB -0.104 29.703 29.700 0.179 0.000 0.752 378 E HN 0.479 nan 8.360 nan 0.000 0.447 379 R N -0.435 120.050 120.500 -0.025 0.000 2.103 379 R HA -0.145 4.196 4.340 0.000 0.000 0.242 379 R C 2.193 178.442 176.300 -0.086 0.000 1.142 379 R CA 1.701 57.774 56.100 -0.045 0.000 0.960 379 R CB -0.191 30.082 30.300 -0.045 0.000 0.858 379 R HN 0.325 nan 8.270 nan 0.000 0.439 380 M N 0.198 119.696 119.600 -0.170 0.000 2.659 380 M HA 0.010 4.490 4.480 0.000 0.000 0.243 380 M C 0.142 176.445 176.300 0.006 0.000 1.111 380 M CA 0.540 55.782 55.300 -0.096 0.000 1.070 380 M CB -0.764 31.722 32.600 -0.190 0.000 1.525 380 M HN 0.126 nan 8.290 nan 0.000 0.517 381 N N -0.464 118.218 118.700 -0.030 0.000 2.818 381 N HA -0.194 4.546 4.740 0.000 0.000 0.250 381 N C -1.200 174.172 175.510 -0.229 0.000 1.108 381 N CA 0.524 53.507 53.050 -0.111 0.000 0.745 381 N CB -1.424 36.955 38.487 -0.180 0.000 1.104 381 N HN 0.324 nan 8.380 nan 0.000 0.557 382 Y N -1.204 119.067 120.300 -0.047 0.000 2.458 382 Y HA 0.675 5.224 4.550 -0.000 0.000 0.322 382 Y C 0.868 176.800 175.900 0.054 0.000 1.259 382 Y CA -0.657 57.434 58.100 -0.015 0.000 1.302 382 Y CB 1.183 39.611 38.460 -0.054 0.000 1.314 382 Y HN -0.183 nan 8.280 nan 0.000 0.509 383 V N 1.341 121.410 119.914 0.259 0.000 2.588 383 V HA 0.126 4.246 4.120 0.000 0.000 0.304 383 V C 0.518 176.780 176.094 0.281 0.000 1.042 383 V CA -0.698 61.755 62.300 0.254 0.000 0.877 383 V CB 1.431 33.381 31.823 0.212 0.000 0.996 383 V HN 0.900 nan 8.190 nan 0.000 0.425 384 H N 4.679 123.881 119.070 0.221 0.000 2.317 384 H HA 0.018 4.575 4.556 0.000 0.000 0.304 384 H C 1.867 177.271 175.328 0.127 0.000 1.067 384 H CA 2.290 58.452 56.048 0.191 0.000 1.352 384 H CB 0.529 30.369 29.762 0.129 0.000 1.398 384 H HN 0.859 nan 8.280 nan 0.000 0.510 385 R N 0.056 120.780 120.500 0.374 0.000 3.590 385 R HA -0.193 4.147 4.340 0.000 0.000 0.463 385 R C 0.660 177.147 176.300 0.310 0.000 0.657 385 R CA 1.909 58.173 56.100 0.274 0.000 1.512 385 R CB -2.802 27.410 30.300 -0.147 0.000 2.154 385 R HN 0.523 nan 8.270 nan 0.000 0.409 386 D N -0.902 119.770 120.400 0.454 0.000 2.997 386 D HA 0.391 5.031 4.640 0.000 0.000 0.362 386 D C -0.528 175.887 176.300 0.193 0.000 1.298 386 D CA -0.212 53.963 54.000 0.292 0.000 0.756 386 D CB 0.230 41.103 40.800 0.121 0.000 1.216 386 D HN 0.602 nan 8.370 nan 0.000 0.496 387 L N 2.509 123.766 121.223 0.057 0.000 2.313 387 L HA 0.521 4.862 4.340 0.000 0.000 0.282 387 L C -0.113 176.764 176.870 0.011 0.000 1.092 387 L CA 0.482 55.200 54.840 -0.203 0.000 0.831 387 L CB -0.100 41.883 42.059 -0.127 0.000 1.159 387 L HN 0.310 nan 8.230 nan 0.000 0.442 388 R N 3.566 124.011 120.500 -0.091 0.000 2.780 388 R HA 0.566 4.906 4.340 0.000 0.000 0.280 388 R C -0.037 176.203 176.300 -0.101 0.000 1.016 388 R CA -0.392 55.656 56.100 -0.088 0.000 0.854 388 R CB 0.289 30.186 30.300 -0.671 0.000 1.293 388 R HN 0.353 nan 8.270 nan 0.000 0.483 389 A N 0.633 123.443 122.820 -0.016 0.000 2.024 389 A HA -0.058 4.262 4.320 0.000 0.000 0.220 389 A C 2.109 179.663 177.584 -0.050 0.000 1.164 389 A CA 2.078 54.117 52.037 0.003 0.000 0.643 389 A CB -0.815 18.231 19.000 0.077 0.000 0.806 389 A HN 0.808 nan 8.150 nan 0.000 0.451 390 A N -0.080 122.668 122.820 -0.120 0.000 2.015 390 A HA -0.098 4.223 4.320 0.000 0.000 0.219 390 A C 1.456 178.973 177.584 -0.111 0.000 1.163 390 A CA 1.355 53.321 52.037 -0.118 0.000 0.646 390 A CB -0.328 18.568 19.000 -0.174 0.000 0.806 390 A HN 0.504 nan 8.150 nan 0.000 0.448 391 N N 0.045 118.669 118.700 -0.128 0.000 2.276 391 N HA 0.196 4.937 4.740 0.000 0.000 0.212 391 N C -0.580 174.862 175.510 -0.114 0.000 1.127 391 N CA 0.232 53.214 53.050 -0.114 0.000 0.834 391 N CB 0.579 39.009 38.487 -0.096 0.000 1.014 391 N HN 0.283 nan 8.380 nan 0.000 0.491 392 I N 1.408 121.925 120.570 -0.089 0.000 2.433 392 I HA 0.359 4.529 4.170 0.000 0.000 0.292 392 I C 0.184 176.257 176.117 -0.073 0.000 1.001 392 I CA -0.581 60.675 61.300 -0.073 0.000 1.119 392 I CB 1.799 39.778 38.000 -0.036 0.000 1.289 392 I HN -0.234 nan 8.210 nan 0.000 0.438 393 L N 5.778 126.948 121.223 -0.088 0.000 2.344 393 L HA 0.680 5.020 4.340 0.000 0.000 0.272 393 L C -0.416 176.367 176.870 -0.145 0.000 1.035 393 L CA -0.861 53.908 54.840 -0.117 0.000 0.807 393 L CB 2.096 44.080 42.059 -0.125 0.000 1.237 393 L HN 0.240 nan 8.230 nan 0.000 0.442 394 V N 0.685 120.467 119.914 -0.219 0.000 2.735 394 V HA 0.767 4.887 4.120 0.000 0.000 0.310 394 V C 0.312 176.209 176.094 -0.329 0.000 1.061 394 V CA -0.436 61.672 62.300 -0.320 0.000 0.913 394 V CB 1.576 33.042 31.823 -0.595 0.000 1.005 394 V HN 0.909 nan 8.190 nan 0.000 0.428 395 G N 1.634 110.268 108.800 -0.276 0.000 3.212 395 G HA2 0.604 4.564 3.960 0.000 0.000 0.188 395 G HA3 0.604 4.564 3.960 0.000 0.000 0.188 395 G C -0.741 174.049 174.900 -0.183 0.000 1.254 395 G CA -0.427 44.545 45.100 -0.212 0.000 0.957 395 G HN 0.590 nan 8.290 nan 0.000 0.596 396 E N -0.393 119.752 120.200 -0.092 0.000 2.409 396 E HA 0.197 4.547 4.350 0.000 0.000 0.257 396 E C 0.656 177.234 176.600 -0.037 0.000 1.150 396 E CA 0.173 56.546 56.400 -0.046 0.000 0.942 396 E CB 0.349 30.045 29.700 -0.005 0.000 0.979 396 E HN 0.449 nan 8.360 nan 0.000 0.447 397 N N 1.575 120.272 118.700 -0.006 0.000 2.710 397 N HA -0.239 4.501 4.740 0.000 0.000 0.249 397 N C -0.799 174.715 175.510 0.007 0.000 1.059 397 N CA 1.008 54.064 53.050 0.010 0.000 0.720 397 N CB -1.575 36.918 38.487 0.010 0.000 0.983 397 N HN 0.585 nan 8.380 nan 0.000 0.544 398 L N -4.284 116.932 121.223 -0.011 0.000 4.054 398 L HA -0.219 4.121 4.340 0.000 0.000 0.475 398 L C -0.590 176.255 176.870 -0.043 0.000 1.166 398 L CA 0.475 55.290 54.840 -0.042 0.000 0.688 398 L CB -2.417 39.707 42.059 0.107 0.000 1.512 398 L HN -0.004 nan 8.230 nan 0.000 0.799 399 V N 0.278 120.148 119.914 -0.073 0.000 2.530 399 V HA 0.345 4.466 4.120 0.000 0.000 0.282 399 V C 0.940 176.989 176.094 -0.075 0.000 1.048 399 V CA 0.066 62.336 62.300 -0.050 0.000 0.997 399 V CB 1.148 32.945 31.823 -0.043 0.000 0.987 399 V HN 0.783 nan 8.190 nan 0.000 0.477 400 C N 5.497 124.779 119.300 -0.030 0.000 2.456 400 C HA 0.691 5.151 4.460 0.000 0.000 0.325 400 C C 0.048 175.036 174.990 -0.003 0.000 1.217 400 C CA -1.185 57.816 59.018 -0.028 0.000 1.687 400 C CB 0.960 28.705 27.740 0.009 0.000 2.270 400 C HN 0.875 nan 8.230 nan 0.000 0.499 401 K N 1.690 122.079 120.400 -0.019 0.000 2.513 401 K HA 0.514 4.835 4.320 0.000 0.000 0.251 401 K C -1.182 175.408 176.600 -0.018 0.000 0.939 401 K CA -0.543 55.745 56.287 0.002 0.000 0.793 401 K CB 2.058 34.556 32.500 -0.003 0.000 1.241 401 K HN 0.442 nan 8.250 nan 0.000 0.431 402 V N 2.280 122.193 119.914 -0.002 0.000 2.673 402 V HA 0.343 4.463 4.120 0.000 0.000 0.303 402 V C 0.280 176.312 176.094 -0.104 0.000 1.046 402 V CA 0.256 62.519 62.300 -0.060 0.000 1.126 402 V CB 0.809 32.619 31.823 -0.022 0.000 0.934 402 V HN 0.950 nan 8.190 nan 0.000 0.487 403 A N 3.157 125.836 122.820 -0.235 0.000 2.564 403 A HA 0.715 5.035 4.320 0.000 0.000 0.288 403 A C -0.714 176.590 177.584 -0.468 0.000 1.164 403 A CA -0.599 51.262 52.037 -0.294 0.000 0.712 403 A CB 1.198 20.112 19.000 -0.143 0.000 1.303 403 A HN 0.815 nan 8.150 nan 0.000 0.418 404 D N -0.416 119.743 120.400 -0.401 0.000 4.353 404 D HA -0.123 4.517 4.640 0.000 0.000 0.242 404 D C -0.934 175.011 176.300 -0.592 0.000 1.063 404 D CA 1.381 55.189 54.000 -0.319 0.000 1.224 404 D CB -0.816 39.879 40.800 -0.175 0.000 0.831 404 D HN 0.355 nan 8.370 nan 0.000 0.405 426 I N 1.654 122.353 120.570 0.216 0.000 2.181 426 I HA -0.274 3.896 4.170 0.000 0.000 0.247 426 I C 2.061 178.265 176.117 0.144 0.000 1.081 426 I CA 1.598 62.971 61.300 0.122 0.000 1.340 426 I CB -0.436 37.583 38.000 0.032 0.000 1.036 426 I HN 0.247 nan 8.210 nan 0.000 0.417 427 K N -1.178 119.351 120.400 0.215 0.000 2.209 427 K HA -0.186 4.134 4.320 0.000 0.000 0.204 427 K C 1.852 178.515 176.600 0.106 0.000 1.048 427 K CA 1.119 57.446 56.287 0.066 0.000 0.940 427 K CB -0.076 32.356 32.500 -0.114 0.000 0.729 427 K HN 0.441 nan 8.250 nan 0.000 0.451 428 W N 1.203 122.639 121.300 0.226 0.000 3.278 428 W HA 0.101 4.761 4.660 -0.000 0.000 0.308 428 W C -0.023 176.684 176.519 0.314 0.000 1.253 428 W CA 0.018 57.532 57.345 0.282 0.000 1.759 428 W CB 0.429 30.017 29.460 0.214 0.000 1.093 428 W HN -0.157 nan 8.180 nan 0.000 0.648 429 T N 1.152 115.921 114.554 0.358 0.000 2.829 429 T HA 0.512 4.862 4.350 0.000 0.000 0.282 429 T C 0.296 174.815 174.700 -0.302 0.000 0.990 429 T CA -0.425 61.751 62.100 0.126 0.000 1.028 429 T CB 2.143 71.065 68.868 0.091 0.000 0.951 429 T HN -0.044 nan 8.240 nan 0.000 0.460 430 A N 4.994 127.457 122.820 -0.594 0.000 2.498 430 A HA 0.350 4.671 4.320 0.000 0.000 0.239 430 A C -0.896 176.174 177.584 -0.856 0.000 1.068 430 A CA -1.093 50.173 52.037 -1.286 0.000 0.766 430 A CB -0.063 18.492 19.000 -0.742 0.000 1.003 430 A HN 0.567 nan 8.150 nan 0.000 0.497 431 P HA -0.193 nan 4.420 nan 0.000 0.220 431 P C 1.124 178.196 177.300 -0.380 0.000 1.148 431 P CA 1.483 64.268 63.100 -0.524 0.000 0.803 431 P CB 0.088 31.537 31.700 -0.418 0.000 0.782 432 E N 0.603 120.613 120.200 -0.316 0.000 2.204 432 E HA -0.114 4.236 4.350 0.000 0.000 0.194 432 E C 1.793 178.268 176.600 -0.210 0.000 0.989 432 E CA 1.358 57.693 56.400 -0.109 0.000 0.824 432 E CB -0.922 28.754 29.700 -0.041 0.000 0.756 432 E HN 0.159 nan 8.360 nan 0.000 0.477 433 A N 1.913 124.462 122.820 -0.451 0.000 1.855 433 A HA 0.260 4.580 4.320 0.000 0.000 0.213 433 A C 2.528 179.785 177.584 -0.545 0.000 1.195 433 A CA 1.678 53.237 52.037 -0.797 0.000 0.610 433 A CB -0.736 17.409 19.000 -1.426 0.000 0.837 433 A HN 0.375 nan 8.150 nan 0.000 0.444 434 A N -0.453 122.119 122.820 -0.415 0.000 1.933 434 A HA -0.002 4.318 4.320 0.000 0.000 0.218 434 A C 2.148 179.570 177.584 -0.270 0.000 1.175 434 A CA 1.539 53.429 52.037 -0.245 0.000 0.628 434 A CB -0.517 18.351 19.000 -0.221 0.000 0.814 434 A HN 0.446 nan 8.150 nan 0.000 0.444 435 L N -3.046 117.925 121.223 -0.420 0.000 2.209 435 L HA -0.006 4.334 4.340 0.000 0.000 0.207 435 L C 1.266 177.672 176.870 -0.773 0.000 1.094 435 L CA 0.866 55.286 54.840 -0.699 0.000 0.790 435 L CB 0.042 41.470 42.059 -1.052 0.000 0.932 435 L HN 0.518 nan 8.230 nan 0.000 0.447 436 Y N -1.480 118.759 120.300 -0.103 0.000 2.672 436 Y HA 0.365 4.915 4.550 -0.000 0.000 0.252 436 Y C 1.494 177.370 175.900 -0.039 0.000 1.132 436 Y CA -0.214 57.847 58.100 -0.065 0.000 1.228 436 Y CB 0.308 38.725 38.460 -0.072 0.000 1.310 436 Y HN 0.069 nan 8.280 nan 0.000 0.549 437 G N 1.103 109.933 108.800 0.050 0.000 2.180 437 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 437 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 437 G C 0.718 175.706 174.900 0.147 0.000 0.989 437 G CA 0.007 45.202 45.100 0.159 0.000 0.692 437 G HN 0.232 nan 8.290 nan 0.000 0.526 438 R N -0.038 120.457 120.500 -0.009 0.000 3.641 438 R HA 0.220 4.560 4.340 0.000 0.000 0.189 438 R C -0.224 176.014 176.300 -0.105 0.000 1.706 438 R CA -0.065 56.029 56.100 -0.009 0.000 1.311 438 R CB -0.763 29.529 30.300 -0.013 0.000 1.330 438 R HN 0.290 nan 8.270 nan 0.000 0.727 439 F N 0.574 120.554 119.950 0.050 0.000 2.445 439 F HA 0.106 4.633 4.527 0.000 0.000 0.359 439 F C 1.345 177.189 175.800 0.073 0.000 1.101 439 F CA 0.307 58.346 58.000 0.065 0.000 1.177 439 F CB 1.131 40.172 39.000 0.068 0.000 1.110 439 F HN 0.218 nan 8.300 nan 0.000 0.522 440 T N 0.181 114.870 114.554 0.226 0.000 2.787 440 T HA 0.315 4.665 4.350 0.000 0.000 0.297 440 T C 0.543 175.376 174.700 0.222 0.000 1.221 440 T CA -0.751 61.459 62.100 0.184 0.000 1.006 440 T CB 1.031 69.966 68.868 0.113 0.000 1.328 440 T HN 0.337 nan 8.240 nan 0.000 0.509 441 I N 0.874 121.567 120.570 0.205 0.000 2.399 441 I HA -0.068 4.102 4.170 0.000 0.000 0.254 441 I C 1.958 178.231 176.117 0.260 0.000 1.146 441 I CA 1.586 63.049 61.300 0.273 0.000 1.412 441 I CB -0.350 37.796 38.000 0.243 0.000 1.076 441 I HN 0.526 nan 8.210 nan 0.000 0.432 442 K N 0.138 120.636 120.400 0.165 0.000 2.217 442 K HA 0.032 4.352 4.320 0.000 0.000 0.202 442 K C 2.278 178.986 176.600 0.179 0.000 1.051 442 K CA 1.296 57.655 56.287 0.121 0.000 0.952 442 K CB -0.609 31.937 32.500 0.076 0.000 0.736 442 K HN 0.551 nan 8.250 nan 0.000 0.453 443 S N 1.035 116.842 115.700 0.179 0.000 2.406 443 S HA -0.090 4.380 4.470 0.000 0.000 0.228 443 S C 1.419 176.220 174.600 0.335 0.000 1.020 443 S CA 0.860 59.167 58.200 0.178 0.000 0.965 443 S CB -0.115 63.090 63.200 0.007 0.000 0.798 443 S HN 0.112 nan 8.310 nan 0.000 0.488 444 D N 1.827 122.457 120.400 0.383 0.000 2.117 444 D HA -0.026 4.614 4.640 0.000 0.000 0.197 444 D C 2.115 178.743 176.300 0.546 0.000 0.987 444 D CA 0.850 55.145 54.000 0.491 0.000 0.829 444 D CB -0.622 40.494 40.800 0.527 0.000 0.961 444 D HN 0.295 nan 8.370 nan 0.000 0.460 445 V N 1.013 121.123 119.914 0.327 0.000 2.287 445 V HA -0.230 3.891 4.120 0.000 0.000 0.248 445 V C 2.196 178.453 176.094 0.273 0.000 1.053 445 V CA 1.440 63.756 62.300 0.025 0.000 1.027 445 V CB -0.482 31.188 31.823 -0.254 0.000 0.646 445 V HN 0.400 nan 8.190 nan 0.000 0.447 446 W N 1.096 122.510 121.300 0.190 0.000 2.318 446 W HA -0.251 4.410 4.660 0.001 0.000 0.313 446 W C 2.521 179.291 176.519 0.418 0.000 1.221 446 W CA 2.402 59.939 57.345 0.320 0.000 1.266 446 W CB -0.566 29.050 29.460 0.260 0.000 1.150 446 W HN 0.371 nan 8.180 nan 0.000 0.496 447 S N 0.354 116.475 115.700 0.701 0.000 2.383 447 S HA -0.197 4.274 4.470 0.000 0.000 0.227 447 S C 1.544 176.444 174.600 0.500 0.000 1.026 447 S CA 1.305 59.881 58.200 0.626 0.000 0.981 447 S CB -1.092 62.438 63.200 0.550 0.000 0.818 447 S HN 0.284 nan 8.310 nan 0.000 0.472 448 F N 2.924 123.073 119.950 0.331 0.000 2.095 448 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 448 F C 2.341 178.218 175.800 0.128 0.000 1.104 448 F CA 1.302 59.450 58.000 0.246 0.000 1.232 448 F CB -1.034 38.149 39.000 0.305 0.000 0.987 448 F HN 0.236 nan 8.300 nan 0.000 0.475 449 G N 0.914 109.774 108.800 0.100 0.000 2.469 449 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 449 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 449 G C 1.625 176.605 174.900 0.133 0.000 1.150 449 G CA 1.209 46.174 45.100 -0.224 0.000 0.763 449 G HN 0.376 nan 8.290 nan 0.000 0.561 450 I N 0.485 121.281 120.570 0.376 0.000 2.252 450 I HA -0.036 4.134 4.170 0.000 0.000 0.245 450 I C 2.583 178.771 176.117 0.118 0.000 1.102 450 I CA 0.552 61.989 61.300 0.229 0.000 1.385 450 I CB -1.177 36.880 38.000 0.095 0.000 1.064 450 I HN 0.160 nan 8.210 nan 0.000 0.414 451 L N 1.324 122.625 121.223 0.129 0.000 2.042 451 L HA -0.149 4.191 4.340 0.000 0.000 0.210 451 L C 2.341 179.125 176.870 -0.144 0.000 1.076 451 L CA 1.739 56.598 54.840 0.033 0.000 0.749 451 L CB -0.914 41.134 42.059 -0.018 0.000 0.893 451 L HN 0.128 nan 8.230 nan 0.000 0.432 452 L N -1.127 119.904 121.223 -0.319 0.000 2.127 452 L HA -0.241 4.099 4.340 0.000 0.000 0.211 452 L C 2.372 179.167 176.870 -0.124 0.000 1.089 452 L CA 1.658 56.328 54.840 -0.283 0.000 0.757 452 L CB -1.111 40.735 42.059 -0.355 0.000 0.899 452 L HN 0.305 nan 8.230 nan 0.000 0.434 453 T N -0.646 113.878 114.554 -0.051 0.000 2.737 453 T HA -0.179 4.171 4.350 0.000 0.000 0.265 453 T C 1.766 176.457 174.700 -0.015 0.000 1.038 453 T CA 1.413 63.505 62.100 -0.013 0.000 1.144 453 T CB -0.062 68.812 68.868 0.009 0.000 0.866 453 T HN 0.398 nan 8.240 nan 0.000 0.434 454 E N 0.579 120.790 120.200 0.019 0.000 2.058 454 E HA -0.088 4.262 4.350 0.000 0.000 0.194 454 E C 2.273 178.892 176.600 0.032 0.000 0.997 454 E CA 0.933 57.372 56.400 0.065 0.000 0.801 454 E CB -0.279 29.520 29.700 0.164 0.000 0.746 454 E HN 0.390 nan 8.360 nan 0.000 0.450 455 L N 0.612 121.836 121.223 0.002 0.000 2.012 455 L HA -0.193 4.147 4.340 0.000 0.000 0.210 455 L C 2.718 179.583 176.870 -0.009 0.000 1.073 455 L CA 1.743 56.579 54.840 -0.006 0.000 0.748 455 L CB -0.646 41.389 42.059 -0.039 0.000 0.891 455 L HN 0.329 nan 8.230 nan 0.000 0.431 456 T N -5.653 108.888 114.554 -0.022 0.000 3.129 456 T HA -0.010 4.340 4.350 0.000 0.000 0.251 456 T C 1.259 175.954 174.700 -0.009 0.000 1.117 456 T CA 0.746 62.837 62.100 -0.015 0.000 1.034 456 T CB -0.268 68.586 68.868 -0.023 0.000 0.968 456 T HN 0.418 nan 8.240 nan 0.000 0.526 457 T N -1.279 113.270 114.554 -0.009 0.000 3.040 457 T HA 0.333 4.683 4.350 0.000 0.000 0.266 457 T C 0.393 175.090 174.700 -0.005 0.000 1.005 457 T CA -0.643 61.451 62.100 -0.010 0.000 0.906 457 T CB -0.417 68.443 68.868 -0.014 0.000 1.082 457 T HN 0.403 nan 8.240 nan 0.000 0.531 458 K N 1.147 121.547 120.400 -0.001 0.000 3.150 458 K HA -0.144 4.176 4.320 0.000 0.000 0.267 458 K C 0.975 177.581 176.600 0.011 0.000 1.028 458 K CA 0.373 56.658 56.287 -0.003 0.000 0.753 458 K CB -2.026 30.458 32.500 -0.025 0.000 1.288 458 K HN 0.932 nan 8.250 nan 0.000 0.473 459 G N -0.508 108.314 108.800 0.036 0.000 2.179 459 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 459 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 459 G C -0.013 174.931 174.900 0.074 0.000 0.990 459 G CA -0.115 45.023 45.100 0.064 0.000 0.646 459 G HN 0.171 nan 8.290 nan 0.000 0.517 460 R N 0.329 120.857 120.500 0.048 0.000 2.679 460 R HA 0.422 4.762 4.340 0.000 0.000 0.268 460 R C 0.908 177.246 176.300 0.063 0.000 1.044 460 R CA -0.439 55.686 56.100 0.042 0.000 1.105 460 R CB 0.318 30.624 30.300 0.009 0.000 0.989 460 R HN 0.206 nan 8.270 nan 0.000 0.447 461 V N 5.627 125.584 119.914 0.072 0.000 2.655 461 V HA 0.073 4.193 4.120 0.000 0.000 0.300 461 V C -1.550 174.515 176.094 -0.048 0.000 1.044 461 V CA -1.012 61.337 62.300 0.082 0.000 1.095 461 V CB 0.668 32.562 31.823 0.119 0.000 0.952 461 V HN 0.659 nan 8.190 nan 0.000 0.485 462 P HA 0.083 nan 4.420 nan 0.000 0.271 462 P C -0.673 176.532 177.300 -0.158 0.000 1.233 462 P CA -0.068 62.823 63.100 -0.347 0.000 0.789 462 P CB 0.017 31.336 31.700 -0.635 0.000 0.951 463 Y N -2.729 117.486 120.300 -0.141 0.000 3.001 463 Y HA -0.163 4.387 4.550 0.000 0.000 0.199 463 Y C -1.700 174.164 175.900 -0.060 0.000 1.320 463 Y CA -0.329 57.726 58.100 -0.075 0.000 0.974 463 Y CB -2.791 35.612 38.460 -0.095 0.000 1.291 463 Y HN 0.363 nan 8.280 nan 0.000 0.465 464 P HA 0.208 nan 4.420 nan 0.000 0.261 464 P C 1.184 178.502 177.300 0.031 0.000 1.183 464 P CA 1.892 65.008 63.100 0.028 0.000 0.761 464 P CB 0.879 32.583 31.700 0.007 0.000 0.785 465 G N 2.249 111.062 108.800 0.022 0.000 2.217 465 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 465 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 465 G C 0.068 174.964 174.900 -0.007 0.000 0.990 465 G CA -0.221 44.882 45.100 0.005 0.000 0.627 465 G HN 0.482 nan 8.290 nan 0.000 0.522 466 M N 1.751 121.352 119.600 0.002 0.000 2.157 466 M HA 0.539 5.019 4.480 0.000 0.000 0.354 466 M C 0.957 177.236 176.300 -0.034 0.000 1.170 466 M CA -0.784 54.495 55.300 -0.035 0.000 1.060 466 M CB 1.889 34.454 32.600 -0.058 0.000 1.615 466 M HN 0.375 nan 8.290 nan 0.000 0.460 467 V N 1.229 121.115 119.914 -0.047 0.000 3.003 467 V HA 0.264 4.384 4.120 0.000 0.000 0.305 467 V C 1.062 177.114 176.094 -0.071 0.000 1.078 467 V CA -0.724 61.552 62.300 -0.039 0.000 1.083 467 V CB 0.483 32.286 31.823 -0.033 0.000 1.039 467 V HN 0.855 nan 8.190 nan 0.000 0.481 468 N N 1.639 120.308 118.700 -0.053 0.000 2.049 468 N HA -0.246 4.494 4.740 0.000 0.000 0.198 468 N C 1.700 177.144 175.510 -0.109 0.000 1.030 468 N CA 2.330 55.335 53.050 -0.076 0.000 0.870 468 N CB -0.833 37.635 38.487 -0.032 0.000 1.045 468 N HN 0.828 nan 8.380 nan 0.000 0.434 469 R N 1.484 121.934 120.500 -0.084 0.000 2.152 469 R HA -0.032 4.309 4.340 0.000 0.000 0.232 469 R C 1.893 178.128 176.300 -0.110 0.000 1.117 469 R CA 1.307 57.354 56.100 -0.088 0.000 0.981 469 R CB -0.275 29.987 30.300 -0.065 0.000 0.870 469 R HN 0.429 nan 8.270 nan 0.000 0.451 470 E N -0.712 119.415 120.200 -0.121 0.000 2.086 470 E HA -0.080 4.270 4.350 0.000 0.000 0.190 470 E C 1.708 178.187 176.600 -0.202 0.000 0.975 470 E CA 1.001 57.316 56.400 -0.141 0.000 0.813 470 E CB 0.190 29.814 29.700 -0.127 0.000 0.768 470 E HN 0.182 nan 8.360 nan 0.000 0.457 471 V N 1.927 121.686 119.914 -0.258 0.000 2.219 471 V HA -0.303 3.818 4.120 0.000 0.000 0.248 471 V C 2.561 178.460 176.094 -0.325 0.000 1.053 471 V CA 1.865 63.908 62.300 -0.429 0.000 1.009 471 V CB -0.747 30.727 31.823 -0.581 0.000 0.636 471 V HN 0.331 nan 8.190 nan 0.000 0.445 472 L N 0.708 121.784 121.223 -0.244 0.000 1.990 472 L HA -0.223 4.117 4.340 0.000 0.000 0.213 472 L C 2.107 178.896 176.870 -0.136 0.000 1.072 472 L CA 2.258 56.988 54.840 -0.183 0.000 0.755 472 L CB -1.251 40.712 42.059 -0.160 0.000 0.889 472 L HN 0.358 nan 8.230 nan 0.000 0.432 473 D N -0.978 119.348 120.400 -0.123 0.000 2.190 473 D HA -0.194 4.447 4.640 0.000 0.000 0.200 473 D C 2.211 178.468 176.300 -0.073 0.000 0.992 473 D CA 1.080 55.026 54.000 -0.091 0.000 0.854 473 D CB -0.019 40.728 40.800 -0.088 0.000 0.936 473 D HN 0.484 nan 8.370 nan 0.000 0.462 474 Q N -0.182 119.561 119.800 -0.096 0.000 2.165 474 Q HA 0.031 4.371 4.340 0.000 0.000 0.197 474 Q C 2.478 178.520 176.000 0.071 0.000 0.952 474 Q CA 0.305 56.075 55.803 -0.054 0.000 0.848 474 Q CB -0.137 28.485 28.738 -0.193 0.000 0.931 474 Q HN 0.219 nan 8.270 nan 0.000 0.470 475 V N 1.881 121.824 119.914 0.049 0.000 2.407 475 V HA -0.199 3.921 4.120 0.000 0.000 0.248 475 V C 2.253 178.406 176.094 0.098 0.000 1.055 475 V CA 1.474 63.849 62.300 0.125 0.000 1.049 475 V CB -0.393 31.487 31.823 0.095 0.000 0.662 475 V HN 0.273 nan 8.190 nan 0.000 0.455 476 E N 0.401 120.617 120.200 0.027 0.000 2.085 476 E HA -0.196 4.154 4.350 0.000 0.000 0.194 476 E C 2.273 178.897 176.600 0.041 0.000 0.994 476 E CA 1.122 57.532 56.400 0.017 0.000 0.801 476 E CB -0.237 29.450 29.700 -0.022 0.000 0.743 476 E HN 0.517 nan 8.360 nan 0.000 0.453 477 R N -0.868 119.659 120.500 0.045 0.000 2.319 477 R HA 0.020 4.360 4.340 0.000 0.000 0.204 477 R C 1.181 177.531 176.300 0.083 0.000 0.954 477 R CA 0.543 56.674 56.100 0.052 0.000 1.066 477 R CB 0.254 30.576 30.300 0.037 0.000 0.991 477 R HN 0.308 nan 8.270 nan 0.000 0.486 478 G N -0.011 108.853 108.800 0.106 0.000 2.259 478 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 478 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 478 G C 0.001 174.980 174.900 0.131 0.000 1.001 478 G CA -0.126 45.041 45.100 0.111 0.000 0.627 478 G HN 0.409 nan 8.290 nan 0.000 0.501 479 Y N 3.503 123.828 120.300 0.042 0.000 2.805 479 Y HA 0.441 4.992 4.550 0.001 0.000 0.337 479 Y C 0.660 176.591 175.900 0.052 0.000 1.252 479 Y CA 0.431 58.558 58.100 0.044 0.000 1.515 479 Y CB 0.455 38.934 38.460 0.031 0.000 1.305 479 Y HN 0.294 nan 8.280 nan 0.000 0.600 480 R N 6.072 126.108 120.500 -0.774 0.000 2.698 480 R HA 0.310 4.650 4.340 0.000 0.000 0.275 480 R C -0.897 174.854 176.300 -0.915 0.000 1.001 480 R CA -1.183 54.538 56.100 -0.632 0.000 0.896 480 R CB 1.678 31.851 30.300 -0.213 0.000 1.218 480 R HN 0.847 nan 8.270 nan 0.000 0.462 481 M N 4.048 123.257 119.600 -0.651 0.000 2.248 481 M HA 0.049 4.529 4.480 0.000 0.000 0.343 481 M C -1.612 174.623 176.300 -0.109 0.000 1.243 481 M CA -0.475 54.596 55.300 -0.381 0.000 1.025 481 M CB 0.068 32.415 32.600 -0.422 0.000 1.759 481 M HN 0.183 nan 8.290 nan 0.000 0.452 482 P HA 0.039 nan 4.420 nan 0.000 0.274 482 P C -0.549 176.492 177.300 -0.433 0.000 1.256 482 P CA -0.642 62.340 63.100 -0.196 0.000 0.795 482 P CB 0.524 32.148 31.700 -0.127 0.000 1.038 483 C N 2.498 121.232 119.300 -0.943 0.000 2.523 483 C HA 0.099 4.559 4.460 0.000 0.000 0.406 483 C C -1.850 172.969 174.990 -0.285 0.000 1.449 483 C CA -0.674 57.864 59.018 -0.800 0.000 1.588 483 C CB -1.683 25.699 27.740 -0.598 0.000 2.514 483 C HN 0.420 nan 8.230 nan 0.000 0.606 484 P HA 0.256 nan 4.420 nan 0.000 0.271 484 P C -2.418 174.849 177.300 -0.055 0.000 1.218 484 P CA -0.820 62.231 63.100 -0.080 0.000 0.780 484 P CB -0.156 31.518 31.700 -0.044 0.000 0.901 485 P HA -0.132 nan 4.420 nan 0.000 0.261 485 P C 0.268 177.567 177.300 -0.001 0.000 1.158 485 P CA 0.940 64.028 63.100 -0.020 0.000 0.758 485 P CB -0.103 31.588 31.700 -0.016 0.000 0.763 486 E N -1.701 118.505 120.200 0.010 0.000 3.799 486 E HA -0.263 4.087 4.350 0.000 0.000 0.320 486 E C -0.013 176.628 176.600 0.069 0.000 0.760 486 E CA 0.522 56.944 56.400 0.038 0.000 1.153 486 E CB -1.430 28.294 29.700 0.040 0.000 1.589 486 E HN 0.580 nan 8.360 nan 0.000 0.448 487 C N 1.533 120.862 119.300 0.049 0.000 2.330 487 C HA 0.470 4.930 4.460 0.000 0.000 0.344 487 C C -2.181 172.863 174.990 0.090 0.000 1.273 487 C CA -1.954 57.106 59.018 0.071 0.000 1.879 487 C CB 0.035 27.795 27.740 0.032 0.000 2.376 487 C HN 0.009 nan 8.230 nan 0.000 0.534 488 P HA 0.182 nan 4.420 nan 0.000 0.263 488 P C 0.727 178.109 177.300 0.137 0.000 1.175 488 P CA 0.986 64.178 63.100 0.153 0.000 0.761 488 P CB 0.397 32.230 31.700 0.222 0.000 0.794 489 E N 1.932 122.201 120.200 0.115 0.000 2.204 489 E HA -0.218 4.132 4.350 0.000 0.000 0.195 489 E C 1.889 178.567 176.600 0.130 0.000 0.990 489 E CA 1.899 58.374 56.400 0.125 0.000 0.821 489 E CB -1.334 28.421 29.700 0.092 0.000 0.750 489 E HN 0.606 nan 8.360 nan 0.000 0.477 490 S N -0.017 115.767 115.700 0.139 0.000 2.382 490 S HA -0.085 4.386 4.470 0.000 0.000 0.228 490 S C 2.087 176.826 174.600 0.231 0.000 1.027 490 S CA 1.372 59.680 58.200 0.180 0.000 0.991 490 S CB -0.260 63.058 63.200 0.197 0.000 0.823 490 S HN 0.392 nan 8.310 nan 0.000 0.469 491 L N 1.613 122.973 121.223 0.227 0.000 2.131 491 L HA 0.069 4.409 4.340 0.000 0.000 0.206 491 L C 2.544 179.403 176.870 -0.017 0.000 1.087 491 L CA 1.803 56.709 54.840 0.109 0.000 0.767 491 L CB -0.948 41.112 42.059 0.003 0.000 0.917 491 L HN 0.524 nan 8.230 nan 0.000 0.441 492 H N -1.147 117.881 119.070 -0.071 0.000 2.387 492 H HA -0.207 4.349 4.556 -0.000 0.000 0.299 492 H C 1.690 176.902 175.328 -0.194 0.000 1.090 492 H CA 1.788 57.755 56.048 -0.134 0.000 1.332 492 H CB 0.226 29.948 29.762 -0.067 0.000 1.386 492 H HN 0.511 nan 8.280 nan 0.000 0.516 493 D N 0.252 120.511 120.400 -0.236 0.000 2.144 493 D HA -0.160 4.480 4.640 0.000 0.000 0.199 493 D C 2.434 178.501 176.300 -0.388 0.000 0.984 493 D CA 0.814 54.631 54.000 -0.305 0.000 0.834 493 D CB -0.233 40.486 40.800 -0.134 0.000 0.955 493 D HN 0.331 nan 8.370 nan 0.000 0.465 494 L N 0.020 121.024 121.223 -0.365 0.000 2.042 494 L HA -0.132 4.208 4.340 0.000 0.000 0.210 494 L C 2.306 178.832 176.870 -0.574 0.000 1.076 494 L CA 1.611 56.171 54.840 -0.467 0.000 0.749 494 L CB -0.476 41.315 42.059 -0.446 0.000 0.893 494 L HN 0.180 nan 8.230 nan 0.000 0.432 495 M N -1.913 117.266 119.600 -0.703 0.000 2.073 495 M HA -0.337 4.143 4.480 0.000 0.000 0.258 495 M C 2.424 177.842 176.300 -1.470 0.000 1.070 495 M CA 2.198 56.739 55.300 -1.264 0.000 1.103 495 M CB -1.256 30.539 32.600 -1.340 0.000 1.321 495 M HN 0.355 nan 8.290 nan 0.000 0.405 496 C N 0.388 119.112 119.300 -0.960 0.000 2.403 496 C HA -0.171 4.289 4.460 0.000 0.000 0.279 496 C C 2.748 177.488 174.990 -0.418 0.000 1.269 496 C CA 0.996 59.687 59.018 -0.546 0.000 1.774 496 C CB -1.236 26.253 27.740 -0.418 0.000 1.993 496 C HN 0.571 nan 8.230 nan 0.000 0.496 497 Q N -0.881 118.647 119.800 -0.453 0.000 2.084 497 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 497 Q C 2.206 178.004 176.000 -0.337 0.000 0.978 497 Q CA 1.744 57.335 55.803 -0.353 0.000 0.844 497 Q CB -0.232 28.282 28.738 -0.373 0.000 0.898 497 Q HN 0.722 nan 8.270 nan 0.000 0.426 498 C N -0.690 118.320 119.300 -0.482 0.000 2.472 498 C HA -0.053 4.407 4.460 0.000 0.000 0.278 498 C C 1.005 175.823 174.990 -0.287 0.000 1.447 498 C CA -0.206 58.586 59.018 -0.378 0.000 1.773 498 C CB -0.862 26.609 27.740 -0.449 0.000 1.793 498 C HN 0.597 nan 8.230 nan 0.000 0.544 499 W N 0.975 121.988 121.300 -0.479 0.000 2.966 499 W HA 0.327 4.988 4.660 0.003 0.000 0.406 499 W C 0.685 177.033 176.519 -0.284 0.000 1.027 499 W CA -1.210 55.604 57.345 -0.884 0.000 1.930 499 W CB -0.854 27.971 29.460 -1.058 0.000 1.144 499 W HN 0.262 nan 8.180 nan 0.000 0.626 500 R N 1.467 122.017 120.500 0.083 0.000 2.640 500 R HA -0.046 4.294 4.340 0.000 0.000 0.270 500 R C 1.662 178.129 176.300 0.280 0.000 1.024 500 R CA 0.339 56.515 56.100 0.126 0.000 1.085 500 R CB 1.048 31.369 30.300 0.034 0.000 0.963 500 R HN 0.015 nan 8.270 nan 0.000 0.426 501 K N 1.466 121.993 120.400 0.212 0.000 2.062 501 K HA -0.094 4.226 4.320 0.000 0.000 0.205 501 K C -0.185 176.497 176.600 0.137 0.000 1.051 501 K CA 1.077 57.488 56.287 0.206 0.000 0.941 501 K CB 0.234 32.814 32.500 0.134 0.000 0.719 501 K HN 0.519 nan 8.250 nan 0.000 0.440 502 D N 1.768 122.222 120.400 0.091 0.000 2.338 502 D HA 0.045 4.685 4.640 0.000 0.000 0.255 502 D C -1.920 174.419 176.300 0.066 0.000 1.237 502 D CA -1.614 52.419 54.000 0.056 0.000 0.883 502 D CB 1.497 42.313 40.800 0.026 0.000 1.087 502 D HN 0.071 nan 8.370 nan 0.000 0.485 503 P HA -0.175 nan 4.420 nan 0.000 0.220 503 P C 1.222 178.545 177.300 0.039 0.000 1.144 503 P CA 0.982 64.126 63.100 0.074 0.000 0.800 503 P CB 0.295 32.024 31.700 0.047 0.000 0.772 504 E N -0.429 119.781 120.200 0.017 0.000 2.478 504 E HA -0.089 4.261 4.350 0.000 0.000 0.194 504 E C 1.065 177.650 176.600 -0.025 0.000 1.045 504 E CA 0.807 57.205 56.400 -0.003 0.000 0.868 504 E CB -0.457 29.240 29.700 -0.005 0.000 0.885 504 E HN 0.264 nan 8.360 nan 0.000 0.505 505 E N 1.149 121.335 120.200 -0.024 0.000 2.474 505 E HA 0.117 4.467 4.350 0.000 0.000 0.194 505 E C 0.179 176.724 176.600 -0.093 0.000 1.041 505 E CA -0.069 56.298 56.400 -0.055 0.000 0.874 505 E CB 0.352 30.028 29.700 -0.039 0.000 0.914 505 E HN 0.249 nan 8.360 nan 0.000 0.498 506 R N 2.422 122.880 120.500 -0.071 0.000 2.543 506 R HA 0.150 4.490 4.340 0.000 0.000 0.277 506 R C -2.095 174.095 176.300 -0.183 0.000 1.074 506 R CA -1.377 54.652 56.100 -0.118 0.000 1.076 506 R CB -0.007 30.265 30.300 -0.046 0.000 0.993 506 R HN -0.032 nan 8.270 nan 0.000 0.459 507 P HA -0.025 nan 4.420 nan 0.000 0.272 507 P C -0.268 176.883 177.300 -0.248 0.000 1.240 507 P CA -0.280 62.628 63.100 -0.320 0.000 0.791 507 P CB 0.479 31.896 31.700 -0.472 0.000 0.978 508 T N -1.865 112.605 114.554 -0.141 0.000 2.813 508 T HA 0.173 4.523 4.350 0.000 0.000 0.297 508 T C 1.103 175.715 174.700 -0.148 0.000 1.036 508 T CA -0.153 61.886 62.100 -0.100 0.000 1.044 508 T CB -0.138 68.753 68.868 0.038 0.000 0.993 508 T HN 0.127 nan 8.240 nan 0.000 0.535 509 F N 0.002 119.936 119.950 -0.026 0.000 2.171 509 F HA 0.043 4.570 4.527 0.000 0.000 0.300 509 F C 2.705 178.486 175.800 -0.031 0.000 1.090 509 F CA 1.436 59.378 58.000 -0.097 0.000 1.293 509 F CB -0.563 38.358 39.000 -0.132 0.000 1.013 509 F HN 0.799 nan 8.300 nan 0.000 0.486 510 E N -0.398 119.912 120.200 0.183 0.000 2.086 510 E HA -0.330 4.020 4.350 0.000 0.000 0.200 510 E C 2.213 178.880 176.600 0.112 0.000 1.012 510 E CA 1.784 58.262 56.400 0.130 0.000 0.812 510 E CB -0.456 29.314 29.700 0.117 0.000 0.743 510 E HN 0.508 nan 8.360 nan 0.000 0.453 511 Y N 0.981 121.289 120.300 0.013 0.000 2.097 511 Y HA -0.233 4.316 4.550 -0.001 0.000 0.282 511 Y C 2.165 178.085 175.900 0.033 0.000 1.152 511 Y CA 1.965 60.070 58.100 0.008 0.000 1.136 511 Y CB -0.350 38.083 38.460 -0.046 0.000 0.975 511 Y HN 0.021 nan 8.280 nan 0.000 0.498 512 L N 0.064 121.389 121.223 0.169 0.000 2.083 512 L HA -0.256 4.084 4.340 0.000 0.000 0.209 512 L C 2.670 179.606 176.870 0.110 0.000 1.083 512 L CA 1.762 56.669 54.840 0.113 0.000 0.752 512 L CB -0.723 41.285 42.059 -0.084 0.000 0.899 512 L HN 0.338 nan 8.230 nan 0.000 0.433 513 Q N 0.172 120.016 119.800 0.073 0.000 2.020 513 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 513 Q C 2.356 178.392 176.000 0.060 0.000 0.982 513 Q CA 1.940 57.791 55.803 0.079 0.000 0.838 513 Q CB -0.108 28.676 28.738 0.078 0.000 0.899 513 Q HN 0.525 nan 8.270 nan 0.000 0.423 514 A N 0.273 123.098 122.820 0.007 0.000 1.877 514 A HA -0.205 4.115 4.320 0.000 0.000 0.216 514 A C 1.881 179.438 177.584 -0.044 0.000 1.186 514 A CA 1.371 53.385 52.037 -0.039 0.000 0.620 514 A CB -1.072 17.867 19.000 -0.101 0.000 0.822 514 A HN 0.617 nan 8.150 nan 0.000 0.443 515 F N 0.555 120.375 119.950 -0.217 0.000 2.095 515 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 515 F C 1.883 177.688 175.800 0.009 0.000 1.104 515 F CA 2.081 59.991 58.000 -0.149 0.000 1.232 515 F CB -0.191 38.721 39.000 -0.147 0.000 0.987 515 F HN 0.153 nan 8.300 nan 0.000 0.475 516 L N -0.206 121.110 121.223 0.155 0.000 2.109 516 L HA -0.124 4.216 4.340 0.000 0.000 0.207 516 L C 2.272 179.167 176.870 0.042 0.000 1.086 516 L CA 1.244 56.127 54.840 0.072 0.000 0.760 516 L CB -0.791 41.353 42.059 0.141 0.000 0.910 516 L HN 0.104 nan 8.230 nan 0.000 0.437 517 E N 0.267 120.494 120.200 0.045 0.000 2.085 517 E HA -0.226 4.124 4.350 0.000 0.000 0.194 517 E C 1.164 177.778 176.600 0.023 0.000 0.994 517 E CA 1.429 57.857 56.400 0.047 0.000 0.801 517 E CB -0.011 29.711 29.700 0.038 0.000 0.743 517 E HN 0.406 nan 8.360 nan 0.000 0.453 518 D N -0.877 119.490 120.400 -0.054 0.000 2.340 518 D HA -0.042 4.598 4.640 0.000 0.000 0.220 518 D C 0.996 177.192 176.300 -0.173 0.000 1.039 518 D CA 0.051 53.993 54.000 -0.098 0.000 0.866 518 D CB -0.071 40.645 40.800 -0.140 0.000 0.913 518 D HN 0.161 nan 8.370 nan 0.000 0.523 519 Y N 0.486 120.573 120.300 -0.354 0.000 2.030 519 Y HA -0.322 4.231 4.550 0.005 0.000 0.272 519 Y C 1.423 176.983 175.900 -0.568 0.000 1.185 519 Y CA 1.805 59.533 58.100 -0.620 0.000 1.120 519 Y CB -0.390 37.618 38.460 -0.753 0.000 0.955 519 Y HN -0.032 nan 8.280 nan 0.000 0.495 520 F N -1.707 118.162 119.950 -0.134 0.000 2.811 520 F HA 0.006 4.533 4.527 -0.001 0.000 0.301 520 F C 2.065 177.791 175.800 -0.124 0.000 1.151 520 F CA 1.047 58.961 58.000 -0.144 0.000 1.412 520 F CB -0.249 38.732 39.000 -0.032 0.000 1.113 520 F HN -0.059 nan 8.300 nan 0.000 0.579 521 T N -1.995 112.551 114.554 -0.013 0.000 3.045 521 T HA -0.028 4.322 4.350 0.000 0.000 0.239 521 T C 2.046 176.680 174.700 -0.111 0.000 1.008 521 T CA 1.114 63.193 62.100 -0.035 0.000 1.143 521 T CB -0.033 68.825 68.868 -0.017 0.000 0.894 521 T HN 0.056 nan 8.240 nan 0.000 0.451 522 S N 0.867 116.453 115.700 -0.191 0.000 2.458 522 S HA 0.051 4.521 4.470 0.000 0.000 0.223 522 S C 1.929 176.373 174.600 -0.260 0.000 1.019 522 S CA 0.685 58.766 58.200 -0.198 0.000 0.937 522 S CB 0.002 63.078 63.200 -0.207 0.000 0.788 522 S HN 0.417 nan 8.310 nan 0.000 0.511 523 T N 0.659 114.948 114.554 -0.442 0.000 3.098 523 T HA 0.192 4.542 4.350 0.000 0.000 0.246 523 T C 0.082 174.492 174.700 -0.483 0.000 0.983 523 T CA 0.203 61.991 62.100 -0.520 0.000 1.094 523 T CB 0.281 68.616 68.868 -0.888 0.000 1.035 523 T HN 0.054 nan 8.240 nan 0.000 0.456 524 E N 2.031 121.858 120.200 -0.621 0.000 3.303 524 E HA 0.225 4.575 4.350 0.000 0.000 0.215 524 E C -2.256 174.300 176.600 -0.072 0.000 1.181 524 E CA -1.597 54.611 56.400 -0.319 0.000 0.998 524 E CB 1.413 30.895 29.700 -0.363 0.000 1.312 524 E HN 0.307 nan 8.360 nan 0.000 0.412 525 P HA 0.011 nan 4.420 nan 0.000 0.245 525 P C 0.528 177.883 177.300 0.091 0.000 1.212 525 P CA 0.537 63.663 63.100 0.044 0.000 0.774 525 P CB 0.580 32.278 31.700 -0.003 0.000 0.999 526 Q N -1.513 118.346 119.800 0.099 0.000 2.159 526 Q HA 0.099 4.439 4.340 0.000 0.000 0.217 526 Q C -0.069 176.004 176.000 0.121 0.000 0.818 526 Q CA -0.693 55.162 55.803 0.086 0.000 1.008 526 Q CB 0.106 28.869 28.738 0.042 0.000 1.148 526 Q HN 0.222 nan 8.270 nan 0.000 0.491 527 Y N 2.503 122.864 120.300 0.102 0.000 2.895 527 Y HA -0.149 4.400 4.550 -0.002 0.000 0.334 527 Y C -0.307 175.651 175.900 0.097 0.000 1.261 527 Y CA 0.568 58.758 58.100 0.150 0.000 1.560 527 Y CB 0.505 39.172 38.460 0.346 0.000 1.253 527 Y HN 0.010 nan 8.280 nan 0.000 0.582 528 Q N 8.283 127.642 119.800 -0.734 0.000 2.353 528 Q HA 0.354 4.694 4.340 0.000 0.000 0.268 528 Q C -2.545 172.836 176.000 -1.032 0.000 1.045 528 Q CA -2.177 53.192 55.803 -0.724 0.000 0.811 528 Q CB 1.784 30.341 28.738 -0.301 0.000 1.305 528 Q HN 0.577 nan 8.270 nan 0.000 0.447 529 P HA 0.097 nan 4.420 nan 0.000 0.268 529 P C -0.219 176.995 177.300 -0.142 0.000 1.204 529 P CA 0.202 63.135 63.100 -0.278 0.000 0.768 529 P CB 0.873 32.526 31.700 -0.079 0.000 0.842 530 G N 1.069 109.847 108.800 -0.037 0.000 2.971 530 G HA2 0.476 4.436 3.960 0.000 0.000 0.235 530 G HA3 0.476 4.436 3.960 0.000 0.000 0.235 530 G C 1.097 175.997 174.900 0.000 0.000 1.351 530 G CA 0.161 45.250 45.100 -0.018 0.000 1.039 530 G HN 0.388 nan 8.290 nan 0.000 0.563 531 E N -0.696 119.502 120.200 -0.003 0.000 2.110 531 E HA -0.123 4.228 4.350 0.000 0.000 0.193 531 E C 1.762 178.357 176.600 -0.009 0.000 0.988 531 E CA 1.898 58.293 56.400 -0.009 0.000 0.804 531 E CB -0.496 29.195 29.700 -0.014 0.000 0.745 531 E HN 0.548 nan 8.360 nan 0.000 0.458 532 N N -1.955 116.748 118.700 0.006 0.000 2.419 532 N HA 0.252 4.992 4.740 0.000 0.000 0.216 532 N C 0.387 175.920 175.510 0.037 0.000 1.118 532 N CA -0.059 52.993 53.050 0.004 0.000 0.850 532 N CB 1.076 39.559 38.487 -0.005 0.000 1.292 532 N HN 0.239 nan 8.380 nan 0.000 0.467 533 L N 0.000 121.268 121.223 0.075 0.000 2.949 533 L HA 0.000 4.340 4.340 0.000 0.000 0.249 533 L CA 0.000 54.925 54.840 0.142 0.000 0.813 533 L CB 0.000 42.142 42.059 0.138 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502