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 1d00_1_B DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.589 177.584 0.008 0.000 1.274 334 A CA 0.000 52.040 52.037 0.005 0.000 0.836 334 A CB 0.000 19.003 19.000 0.005 0.000 0.831 335 M N 0.242 119.847 119.600 0.008 0.000 2.539 335 M HA 0.446 4.926 4.480 0.000 0.000 0.261 335 M C 2.131 178.438 176.300 0.012 0.000 1.069 335 M CA 2.493 57.799 55.300 0.010 0.000 1.081 335 M CB -2.053 30.553 32.600 0.010 0.000 1.412 335 M HN 1.482 nan 8.290 nan 0.000 0.482 336 A N 1.192 124.018 122.820 0.010 0.000 1.841 336 A HA 0.080 4.400 4.320 0.000 0.000 0.214 336 A C 2.110 179.701 177.584 0.011 0.000 1.195 336 A CA 2.288 54.332 52.037 0.011 0.000 0.611 336 A CB -1.564 17.441 19.000 0.009 0.000 0.835 336 A HN 0.801 nan 8.150 nan 0.000 0.443 337 D N -0.332 120.073 120.400 0.009 0.000 2.117 337 D HA -0.039 4.602 4.640 0.000 0.000 0.197 337 D C 1.967 178.275 176.300 0.012 0.000 0.987 337 D CA 1.624 55.630 54.000 0.009 0.000 0.829 337 D CB -0.505 40.299 40.800 0.005 0.000 0.961 337 D HN 0.332 nan 8.370 nan 0.000 0.460 338 L N 0.804 122.035 121.223 0.013 0.000 1.994 338 L HA 0.019 4.359 4.340 0.000 0.000 0.208 338 L C 2.931 179.814 176.870 0.021 0.000 1.071 338 L CA 3.219 58.069 54.840 0.016 0.000 0.745 338 L CB -0.963 41.105 42.059 0.015 0.000 0.892 338 L HN 0.418 nan 8.230 nan 0.000 0.431 339 E N -0.814 119.398 120.200 0.020 0.000 2.065 339 E HA -0.347 4.003 4.350 0.000 0.000 0.201 339 E C 2.201 178.818 176.600 0.028 0.000 1.016 339 E CA 2.876 59.290 56.400 0.025 0.000 0.818 339 E CB -1.591 28.123 29.700 0.023 0.000 0.749 339 E HN 0.721 nan 8.360 nan 0.000 0.453 340 Q N -0.289 119.525 119.800 0.025 0.000 2.096 340 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 340 Q C 2.675 178.694 176.000 0.030 0.000 0.993 340 Q CA 4.057 59.875 55.803 0.026 0.000 0.862 340 Q CB -1.606 27.142 28.738 0.017 0.000 0.915 340 Q HN 1.042 nan 8.270 nan 0.000 0.416 341 K N -0.059 120.358 120.400 0.028 0.000 2.103 341 K HA 0.068 4.388 4.320 0.000 0.000 0.207 341 K C 2.420 179.046 176.600 0.044 0.000 1.048 341 K CA 1.539 57.846 56.287 0.034 0.000 0.930 341 K CB -1.016 31.502 32.500 0.029 0.000 0.716 341 K HN 0.559 nan 8.250 nan 0.000 0.444 342 V N 0.621 120.560 119.914 0.042 0.000 2.453 342 V HA -0.149 3.971 4.120 0.000 0.000 0.247 342 V C 2.417 178.545 176.094 0.058 0.000 1.048 342 V CA 1.355 63.684 62.300 0.047 0.000 1.049 342 V CB -0.346 31.501 31.823 0.040 0.000 0.672 342 V HN 0.431 nan 8.190 nan 0.000 0.457 343 L N 0.653 121.910 121.223 0.057 0.000 2.109 343 L HA -0.005 4.335 4.340 0.000 0.000 0.207 343 L C 2.860 179.778 176.870 0.080 0.000 1.086 343 L CA 2.174 57.055 54.840 0.068 0.000 0.760 343 L CB -1.340 40.757 42.059 0.063 0.000 0.910 343 L HN 0.469 nan 8.230 nan 0.000 0.437 344 E N -0.218 120.024 120.200 0.069 0.000 2.077 344 E HA -0.210 4.140 4.350 0.000 0.000 0.193 344 E C 2.096 178.759 176.600 0.104 0.000 0.989 344 E CA 1.820 58.264 56.400 0.074 0.000 0.800 344 E CB -0.763 28.969 29.700 0.053 0.000 0.746 344 E HN 0.539 nan 8.360 nan 0.000 0.452 345 M N -0.339 119.322 119.600 0.102 0.000 2.175 345 M HA -0.052 4.429 4.480 0.000 0.000 0.264 345 M C 2.478 178.858 176.300 0.133 0.000 1.063 345 M CA 1.823 57.198 55.300 0.125 0.000 1.119 345 M CB -0.036 32.622 32.600 0.097 0.000 1.377 345 M HN 0.470 nan 8.290 nan 0.000 0.415 346 E N 0.535 120.801 120.200 0.110 0.000 2.204 346 E HA -0.161 4.189 4.350 0.000 0.000 0.195 346 E C 1.777 178.455 176.600 0.130 0.000 0.990 346 E CA 1.205 57.670 56.400 0.108 0.000 0.821 346 E CB 0.136 29.889 29.700 0.089 0.000 0.750 346 E HN 0.493 nan 8.360 nan 0.000 0.477 347 A N 0.804 123.714 122.820 0.150 0.000 2.030 347 A HA 0.038 4.358 4.320 0.000 0.000 0.215 347 A C 1.343 179.079 177.584 0.253 0.000 1.164 347 A CA 0.491 52.648 52.037 0.201 0.000 0.697 347 A CB -0.180 18.949 19.000 0.214 0.000 0.827 347 A HN 0.322 nan 8.150 nan 0.000 0.457 348 S N 0.629 116.446 115.700 0.195 0.000 2.568 348 S HA 0.406 4.876 4.470 0.000 0.000 0.282 348 S C 0.221 174.893 174.600 0.121 0.000 1.338 348 S CA 0.386 58.675 58.200 0.148 0.000 1.045 348 S CB 0.381 63.637 63.200 0.094 0.000 0.873 348 S HN 0.845 nan 8.310 nan 0.000 0.516 349 T N -0.589 113.999 114.554 0.056 0.000 2.901 349 T HA 0.608 4.958 4.350 0.000 0.000 0.293 349 T C -1.035 173.613 174.700 -0.087 0.000 1.084 349 T CA -0.745 61.419 62.100 0.107 0.000 1.008 349 T CB 0.992 69.977 68.868 0.195 0.000 1.170 349 T HN 0.635 nan 8.240 nan 0.000 0.509 350 Y N 0.411 120.840 120.300 0.215 0.000 2.666 350 Y HA 0.293 4.843 4.550 0.000 0.000 0.264 350 Y C 0.450 176.453 175.900 0.172 0.000 1.054 350 Y CA -0.951 57.263 58.100 0.191 0.000 1.121 350 Y CB 0.450 38.927 38.460 0.028 0.000 1.190 350 Y HN 0.826 nan 8.280 nan 0.000 0.587 351 D N -2.399 118.170 120.400 0.282 0.000 2.556 351 D HA 0.242 4.883 4.640 0.000 0.000 0.237 351 D C 1.603 178.034 176.300 0.219 0.000 1.296 351 D CA 0.307 54.437 54.000 0.216 0.000 0.807 351 D CB 0.278 41.174 40.800 0.159 0.000 1.084 351 D HN 0.235 nan 8.370 nan 0.000 0.510 352 G N -0.183 108.801 108.800 0.307 0.000 2.184 352 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 352 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 352 G C -0.020 175.021 174.900 0.235 0.000 0.975 352 G CA 0.391 45.704 45.100 0.355 0.000 0.642 352 G HN 0.431 nan 8.290 nan 0.000 0.536 353 V N 0.707 120.693 119.914 0.121 0.000 2.384 353 V HA 0.759 4.879 4.120 0.000 0.000 0.287 353 V C -0.455 175.582 176.094 -0.095 0.000 1.020 353 V CA -0.739 61.564 62.300 0.006 0.000 0.850 353 V CB 1.545 33.383 31.823 0.024 0.000 0.987 353 V HN 0.365 nan 8.190 nan 0.000 0.436 354 F N 5.865 125.543 119.950 -0.453 0.000 2.556 354 F HA 0.731 5.258 4.527 0.000 0.000 0.314 354 F C -0.709 174.964 175.800 -0.212 0.000 1.106 354 F CA -0.953 56.725 58.000 -0.536 0.000 0.911 354 F CB 1.603 39.813 39.000 -1.317 0.000 1.190 354 F HN 0.321 nan 8.300 nan 0.000 0.448 355 I N 4.884 124.969 120.570 -0.809 0.000 2.418 355 I HA 0.189 4.359 4.170 0.000 0.000 0.287 355 I C -1.757 173.943 176.117 -0.696 0.000 1.008 355 I CA -0.639 60.386 61.300 -0.459 0.000 1.104 355 I CB 1.558 39.452 38.000 -0.177 0.000 1.264 355 I HN 0.601 nan 8.210 nan 0.000 0.438 356 W N 8.580 129.581 121.300 -0.499 0.000 2.361 356 W HA 0.400 5.060 4.660 0.000 0.000 0.314 356 W C -0.645 175.786 176.519 -0.147 0.000 1.041 356 W CA -1.459 55.711 57.345 -0.290 0.000 1.241 356 W CB 1.068 30.580 29.460 0.087 0.000 1.279 356 W HN 0.304 nan 8.180 nan 0.000 0.436 357 K N 7.222 127.582 120.400 -0.067 0.000 2.253 357 K HA 0.415 4.735 4.320 0.000 0.000 0.277 357 K C -0.778 175.535 176.600 -0.479 0.000 1.053 357 K CA -0.376 55.604 56.287 -0.512 0.000 0.892 357 K CB 0.454 32.645 32.500 -0.515 0.000 1.102 357 K HN 0.567 nan 8.250 nan 0.000 0.469 358 I N 3.808 124.016 120.570 -0.603 0.000 2.330 358 I HA 0.115 4.286 4.170 0.000 0.000 0.286 358 I C -0.090 175.882 176.117 -0.242 0.000 1.025 358 I CA -0.403 60.624 61.300 -0.454 0.000 1.197 358 I CB 1.644 39.323 38.000 -0.534 0.000 1.358 358 I HN 0.574 nan 8.210 nan 0.000 0.467 359 S N 3.633 119.246 115.700 -0.146 0.000 2.707 359 S HA 0.186 4.656 4.470 0.000 0.000 0.276 359 S C 0.434 175.032 174.600 -0.002 0.000 1.179 359 S CA -0.365 57.793 58.200 -0.070 0.000 0.992 359 S CB 0.745 63.913 63.200 -0.052 0.000 1.030 359 S HN 0.722 nan 8.310 nan 0.000 0.554 360 D N -0.417 119.995 120.400 0.021 0.000 2.837 360 D HA -0.173 4.467 4.640 0.000 0.000 0.230 360 D C 0.315 176.634 176.300 0.032 0.000 1.152 360 D CA 0.237 54.250 54.000 0.022 0.000 0.736 360 D CB -1.006 39.794 40.800 0.000 0.000 1.084 360 D HN 0.487 nan 8.370 nan 0.000 0.429 361 F N 0.730 120.633 119.950 -0.078 0.000 2.091 361 F HA -0.243 4.284 4.527 0.000 0.000 0.299 361 F C 2.226 177.996 175.800 -0.049 0.000 1.103 361 F CA 2.474 60.426 58.000 -0.079 0.000 1.228 361 F CB -0.513 38.438 39.000 -0.081 0.000 0.984 361 F HN 0.154 nan 8.300 nan 0.000 0.477 362 A N 0.359 123.152 122.820 -0.046 0.000 1.883 362 A HA -0.256 4.064 4.320 0.000 0.000 0.217 362 A C 2.411 179.890 177.584 -0.176 0.000 1.186 362 A CA 1.996 53.958 52.037 -0.125 0.000 0.624 362 A CB -0.934 18.067 19.000 0.002 0.000 0.822 362 A HN 0.502 nan 8.150 nan 0.000 0.444 363 R N -0.131 120.299 120.500 -0.118 0.000 2.061 363 R HA -0.137 4.203 4.340 0.000 0.000 0.230 363 R C 2.161 178.377 176.300 -0.139 0.000 1.140 363 R CA 1.881 57.921 56.100 -0.100 0.000 0.940 363 R CB -0.299 29.967 30.300 -0.057 0.000 0.839 363 R HN 0.514 nan 8.270 nan 0.000 0.429 364 K N -0.050 120.252 120.400 -0.163 0.000 2.103 364 K HA -0.156 4.164 4.320 0.000 0.000 0.207 364 K C 2.309 178.766 176.600 -0.238 0.000 1.048 364 K CA 1.067 57.253 56.287 -0.168 0.000 0.930 364 K CB -0.187 32.224 32.500 -0.148 0.000 0.716 364 K HN 0.072 nan 8.250 nan 0.000 0.444 365 R N 1.160 121.415 120.500 -0.408 0.000 2.096 365 R HA -0.108 4.232 4.340 0.000 0.000 0.235 365 R C 2.142 178.305 176.300 -0.229 0.000 1.127 365 R CA 1.424 57.260 56.100 -0.441 0.000 0.968 365 R CB -0.109 29.730 30.300 -0.767 0.000 0.861 365 R HN 0.248 nan 8.270 nan 0.000 0.440 366 Q N 0.918 120.605 119.800 -0.189 0.000 2.049 366 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 366 Q C 1.719 177.669 176.000 -0.082 0.000 0.971 366 Q CA 1.470 57.207 55.803 -0.110 0.000 0.833 366 Q CB -0.020 28.665 28.738 -0.089 0.000 0.896 366 Q HN 0.461 nan 8.270 nan 0.000 0.434 367 E N -0.156 119.992 120.200 -0.086 0.000 2.267 367 E HA -0.156 4.194 4.350 0.000 0.000 0.197 367 E C 1.666 178.232 176.600 -0.057 0.000 0.998 367 E CA 0.841 57.203 56.400 -0.063 0.000 0.830 367 E CB 0.010 29.673 29.700 -0.062 0.000 0.751 367 E HN 0.322 nan 8.360 nan 0.000 0.491 368 A N 0.685 123.464 122.820 -0.068 0.000 1.903 368 A HA -0.045 4.275 4.320 0.000 0.000 0.213 368 A C 2.450 180.023 177.584 -0.018 0.000 1.185 368 A CA 0.489 52.502 52.037 -0.041 0.000 0.628 368 A CB -0.315 18.661 19.000 -0.039 0.000 0.830 368 A HN 0.093 nan 8.150 nan 0.000 0.446 369 V N 0.112 120.007 119.914 -0.032 0.000 2.343 369 V HA -0.235 3.885 4.120 0.000 0.000 0.247 369 V C 2.860 178.947 176.094 -0.011 0.000 1.051 369 V CA 1.952 64.242 62.300 -0.017 0.000 1.036 369 V CB -1.059 30.747 31.823 -0.030 0.000 0.654 369 V HN 0.566 nan 8.190 nan 0.000 0.451 370 A N -0.613 122.195 122.820 -0.019 0.000 2.235 370 A HA 0.349 4.669 4.320 0.000 0.000 0.208 370 A C 1.935 179.514 177.584 -0.009 0.000 1.172 370 A CA 0.996 53.025 52.037 -0.014 0.000 0.786 370 A CB -0.693 18.295 19.000 -0.019 0.000 0.804 370 A HN 1.299 nan 8.150 nan 0.000 0.479 371 G N -0.651 108.145 108.800 -0.007 0.000 2.160 371 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 371 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 371 G C 0.933 175.826 174.900 -0.011 0.000 1.008 371 G CA 0.654 45.752 45.100 -0.002 0.000 0.724 371 G HN 0.582 nan 8.290 nan 0.000 0.514 372 R N -0.692 119.795 120.500 -0.020 0.000 2.128 372 R HA 0.334 4.674 4.340 0.000 0.000 0.211 372 R C 0.985 177.267 176.300 -0.031 0.000 1.067 372 R CA 1.024 57.110 56.100 -0.023 0.000 1.010 372 R CB 0.444 30.730 30.300 -0.023 0.000 0.922 372 R HN 0.493 nan 8.270 nan 0.000 0.457 373 I N 2.372 122.916 120.570 -0.043 0.000 2.719 373 I HA 0.157 4.327 4.170 0.000 0.000 0.275 373 I C -1.868 174.196 176.117 -0.089 0.000 1.228 373 I CA -1.541 59.721 61.300 -0.064 0.000 1.035 373 I CB 2.234 40.200 38.000 -0.057 0.000 1.286 373 I HN -0.109 nan 8.210 nan 0.000 0.531 374 P HA -0.082 nan 4.420 nan 0.000 0.216 374 P C 0.548 177.663 177.300 -0.308 0.000 1.153 374 P CA 1.069 64.106 63.100 -0.106 0.000 0.848 374 P CB 0.693 32.371 31.700 -0.036 0.000 0.787 375 A N -0.535 121.986 122.820 -0.499 0.000 2.384 375 A HA 0.745 5.065 4.320 0.000 0.000 0.312 375 A C -0.625 176.716 177.584 -0.406 0.000 1.113 375 A CA -0.787 50.808 52.037 -0.735 0.000 0.779 375 A CB 1.228 19.433 19.000 -1.324 0.000 1.307 375 A HN -0.012 nan 8.150 nan 0.000 0.436 376 I N 0.538 120.931 120.570 -0.294 0.000 2.619 376 I HA 0.387 4.557 4.170 0.000 0.000 0.292 376 I C -1.313 174.801 176.117 -0.004 0.000 1.100 376 I CA -0.194 61.069 61.300 -0.062 0.000 1.043 376 I CB 2.038 40.114 38.000 0.128 0.000 1.239 376 I HN 0.591 nan 8.210 nan 0.000 0.420 377 F N 2.894 122.908 119.950 0.106 0.000 2.399 377 F HA 0.443 4.970 4.527 0.000 0.000 0.328 377 F C 1.020 176.746 175.800 -0.124 0.000 1.084 377 F CA -0.215 57.764 58.000 -0.035 0.000 1.053 377 F CB 1.850 40.784 39.000 -0.109 0.000 1.209 377 F HN 0.498 nan 8.300 nan 0.000 0.502 378 S N 1.704 117.160 115.700 -0.407 0.000 2.745 378 S HA 0.692 5.162 4.470 0.000 0.000 0.292 378 S C -2.765 171.573 174.600 -0.437 0.000 1.133 378 S CA -1.517 56.105 58.200 -0.963 0.000 0.998 378 S CB 1.508 63.491 63.200 -2.028 0.000 1.087 378 S HN 0.231 nan 8.310 nan 0.000 0.551 379 P HA 0.407 nan 4.420 nan 0.000 0.273 379 P C -0.947 176.121 177.300 -0.388 0.000 1.250 379 P CA -0.392 62.606 63.100 -0.169 0.000 0.793 379 P CB 0.210 31.953 31.700 0.072 0.000 1.011 380 A N 0.868 123.498 122.820 -0.317 0.000 2.293 380 A HA 0.725 5.045 4.320 0.000 0.000 0.302 380 A C -0.528 176.817 177.584 -0.399 0.000 1.119 380 A CA -0.144 51.611 52.037 -0.470 0.000 0.823 380 A CB -0.323 18.400 19.000 -0.462 0.000 1.097 380 A HN 0.558 nan 8.150 nan 0.000 0.491 381 F N -1.169 118.339 119.950 -0.736 0.000 2.715 381 F HA 0.858 5.385 4.527 0.000 0.000 0.318 381 F C -1.624 173.803 175.800 -0.621 0.000 1.141 381 F CA -1.366 56.319 58.000 -0.526 0.000 0.950 381 F CB 1.047 39.822 39.000 -0.376 0.000 1.374 381 F HN 0.474 nan 8.300 nan 0.000 0.477 382 Y N -0.945 119.299 120.300 -0.094 0.000 2.634 382 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 382 Y C 1.144 177.150 175.900 0.177 0.000 1.058 382 Y CA -0.617 57.453 58.100 -0.051 0.000 1.081 382 Y CB 1.870 40.285 38.460 -0.076 0.000 1.295 382 Y HN 0.757 nan 8.280 nan 0.000 0.487 383 T N -3.142 111.648 114.554 0.394 0.000 3.054 383 T HA 0.262 4.613 4.350 0.000 0.000 0.259 383 T C 0.299 175.180 174.700 0.302 0.000 1.092 383 T CA 0.740 63.057 62.100 0.360 0.000 1.121 383 T CB -0.215 68.894 68.868 0.403 0.000 0.912 383 T HN 0.634 nan 8.240 nan 0.000 0.489 384 S N -0.915 114.974 115.700 0.316 0.000 2.595 384 S HA 0.568 5.038 4.470 0.000 0.000 0.270 384 S C 0.262 174.997 174.600 0.226 0.000 1.145 384 S CA -0.919 57.424 58.200 0.238 0.000 0.825 384 S CB 1.927 65.225 63.200 0.163 0.000 1.107 384 S HN -0.001 nan 8.310 nan 0.000 0.461 385 R N 0.417 120.922 120.500 0.009 0.000 2.140 385 R HA -0.090 4.250 4.340 0.000 0.000 0.250 385 R C 0.309 176.285 176.300 -0.540 0.000 1.150 385 R CA 2.265 58.100 56.100 -0.443 0.000 0.966 385 R CB -0.832 29.076 30.300 -0.653 0.000 0.869 385 R HN 0.794 nan 8.270 nan 0.000 0.445 386 Y N -1.354 118.949 120.300 0.005 0.000 2.699 386 Y HA 0.437 4.987 4.550 0.000 0.000 0.282 386 Y C 0.916 176.831 175.900 0.025 0.000 1.058 386 Y CA -0.328 57.772 58.100 0.000 0.000 1.194 386 Y CB 0.719 39.162 38.460 -0.030 0.000 1.193 386 Y HN 0.127 nan 8.280 nan 0.000 0.562 387 G N -0.761 108.152 108.800 0.189 0.000 2.773 387 G HA2 0.210 4.170 3.960 0.000 0.000 0.186 387 G HA3 0.210 4.170 3.960 0.000 0.000 0.186 387 G C -1.016 173.951 174.900 0.112 0.000 1.411 387 G CA -0.529 44.629 45.100 0.096 0.000 1.054 387 G HN 0.138 nan 8.290 nan 0.000 0.579 388 Y N 0.094 120.520 120.300 0.211 0.000 2.397 388 Y HA 0.329 4.879 4.550 0.000 0.000 0.335 388 Y C 0.931 176.867 175.900 0.060 0.000 1.213 388 Y CA 0.196 58.396 58.100 0.167 0.000 1.391 388 Y CB 0.875 39.452 38.460 0.195 0.000 1.293 388 Y HN 0.227 nan 8.280 nan 0.000 0.557 389 K N 3.771 124.211 120.400 0.068 0.000 2.156 389 K HA 0.675 4.995 4.320 0.000 0.000 0.271 389 K C -1.225 175.040 176.600 -0.560 0.000 0.995 389 K CA -0.359 55.648 56.287 -0.466 0.000 0.890 389 K CB 0.592 32.894 32.500 -0.331 0.000 1.073 389 K HN 0.775 nan 8.250 nan 0.000 0.454 390 M N 2.764 121.802 119.600 -0.936 0.000 2.644 390 M HA 0.414 4.894 4.480 0.000 0.000 0.273 390 M C -1.069 174.537 176.300 -1.157 0.000 1.253 390 M CA -0.936 53.731 55.300 -1.055 0.000 0.852 390 M CB 1.985 33.903 32.600 -1.137 0.000 1.708 390 M HN 0.924 nan 8.290 nan 0.000 0.471 391 C N -0.576 118.195 119.300 -0.881 0.000 3.293 391 C HA 0.903 5.363 4.460 0.000 0.000 0.362 391 C C -1.790 172.993 174.990 -0.344 0.000 1.539 391 C CA -1.025 57.650 59.018 -0.572 0.000 1.201 391 C CB 0.975 28.434 27.740 -0.469 0.000 1.770 391 C HN 0.959 nan 8.230 nan 0.000 0.440 392 L N 0.801 121.887 121.223 -0.227 0.000 2.333 392 L HA 0.760 5.100 4.340 0.000 0.000 0.263 392 L C -0.302 176.565 176.870 -0.006 0.000 1.014 392 L CA -0.608 54.208 54.840 -0.040 0.000 0.820 392 L CB 1.771 43.870 42.059 0.068 0.000 1.352 392 L HN 0.848 nan 8.230 nan 0.000 0.421 393 R N 1.846 122.438 120.500 0.153 0.000 2.532 393 R HA 0.651 4.991 4.340 0.000 0.000 0.297 393 R C -1.698 174.809 176.300 0.347 0.000 0.984 393 R CA -0.482 55.666 56.100 0.080 0.000 0.884 393 R CB 2.220 32.419 30.300 -0.168 0.000 1.182 393 R HN 0.664 nan 8.270 nan 0.000 0.442 394 I N 3.473 124.246 120.570 0.338 0.000 2.569 394 I HA 0.398 4.568 4.170 0.000 0.000 0.296 394 I C -1.527 174.750 176.117 0.267 0.000 1.028 394 I CA -1.010 60.527 61.300 0.395 0.000 1.082 394 I CB 1.486 39.692 38.000 0.343 0.000 1.264 394 I HN 0.674 nan 8.210 nan 0.000 0.429 395 Y N 7.179 127.588 120.300 0.181 0.000 2.587 395 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 395 Y C 0.831 176.793 175.900 0.103 0.000 0.980 395 Y CA -0.745 57.428 58.100 0.122 0.000 1.272 395 Y CB 1.230 39.788 38.460 0.163 0.000 1.094 395 Y HN 0.496 nan 8.280 nan 0.000 0.503 396 L N 1.420 122.737 121.223 0.157 0.000 2.349 396 L HA -0.210 4.130 4.340 0.000 0.000 0.220 396 L C 1.181 178.105 176.870 0.091 0.000 1.130 396 L CA 1.423 56.319 54.840 0.095 0.000 0.791 396 L CB -0.066 41.964 42.059 -0.049 0.000 0.918 396 L HN 0.556 nan 8.230 nan 0.000 0.444 397 N N -0.074 118.696 118.700 0.118 0.000 2.351 397 N HA 0.258 4.998 4.740 0.000 0.000 0.254 397 N C 0.074 175.667 175.510 0.139 0.000 1.241 397 N CA 0.565 53.672 53.050 0.096 0.000 0.883 397 N CB 0.709 39.228 38.487 0.053 0.000 1.202 397 N HN 0.226 nan 8.380 nan 0.000 0.512 398 G N 0.767 109.686 108.800 0.198 0.000 2.733 398 G HA2 -0.140 3.821 3.960 0.000 0.000 0.686 398 G HA3 -0.140 3.821 3.960 0.000 0.000 0.686 398 G C -1.217 173.750 174.900 0.111 0.000 1.373 398 G CA -0.287 44.915 45.100 0.171 0.000 0.838 398 G HN 0.482 nan 8.290 nan 0.000 0.588 399 D N -0.343 120.039 120.400 -0.031 0.000 2.645 399 D HA 0.737 5.377 4.640 0.000 0.000 0.228 399 D C 1.181 177.442 176.300 -0.065 0.000 1.148 399 D CA 1.511 55.396 54.000 -0.191 0.000 0.860 399 D CB 1.336 41.697 40.800 -0.731 0.000 1.548 399 D HN 1.921 nan 8.370 nan 0.000 0.460 400 G N 1.482 110.249 108.800 -0.055 0.000 2.672 400 G HA2 -0.422 3.538 3.960 0.000 0.000 0.324 400 G HA3 -0.422 3.538 3.960 0.000 0.000 0.324 400 G C 1.311 176.209 174.900 -0.003 0.000 1.286 400 G CA 1.826 46.913 45.100 -0.021 0.000 1.004 400 G HN 1.132 nan 8.290 nan 0.000 0.548 401 T N -1.442 113.107 114.554 -0.008 0.000 2.918 401 T HA 0.123 4.473 4.350 0.000 0.000 0.271 401 T C 2.128 176.820 174.700 -0.013 0.000 1.104 401 T CA 1.947 64.038 62.100 -0.015 0.000 1.114 401 T CB -0.399 68.447 68.868 -0.035 0.000 0.855 401 T HN 1.768 nan 8.240 nan 0.000 0.518 402 G N 0.388 109.184 108.800 -0.006 0.000 3.126 402 G HA2 0.418 4.378 3.960 0.000 0.000 0.224 402 G HA3 0.418 4.378 3.960 0.000 0.000 0.224 402 G C 0.706 175.678 174.900 0.120 0.000 1.142 402 G CA -0.218 44.916 45.100 0.057 0.000 0.759 402 G HN 0.884 nan 8.290 nan 0.000 0.550 403 R N 0.601 121.143 120.500 0.070 0.000 2.486 403 R HA 0.443 4.783 4.340 0.000 0.000 0.303 403 R C 1.599 177.946 176.300 0.078 0.000 0.958 403 R CA 0.714 56.858 56.100 0.072 0.000 1.077 403 R CB -1.118 29.211 30.300 0.048 0.000 0.921 403 R HN 1.513 nan 8.270 nan 0.000 0.406 404 G N 0.820 109.667 108.800 0.078 0.000 2.205 404 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 404 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 404 G C 1.084 176.012 174.900 0.046 0.000 0.980 404 G CA 1.576 46.709 45.100 0.056 0.000 0.632 404 G HN 1.984 nan 8.290 nan 0.000 0.533 405 T N -4.517 110.083 114.554 0.078 0.000 2.966 405 T HA 0.385 4.735 4.350 0.000 0.000 0.254 405 T C 0.559 175.172 174.700 -0.144 0.000 0.961 405 T CA 0.686 62.789 62.100 0.006 0.000 0.915 405 T CB 0.553 69.471 68.868 0.083 0.000 1.186 405 T HN 0.572 nan 8.240 nan 0.000 0.505 406 H N -0.002 119.087 119.070 0.032 0.000 2.865 406 H HA 0.509 5.065 4.556 0.000 0.000 0.372 406 H C -1.252 174.122 175.328 0.076 0.000 1.173 406 H CA -0.946 55.126 56.048 0.040 0.000 1.147 406 H CB 2.732 32.512 29.762 0.031 0.000 1.805 406 H HN 0.112 nan 8.280 nan 0.000 0.553 407 L N 1.785 123.141 121.223 0.222 0.000 2.278 407 L HA 0.245 4.585 4.340 0.000 0.000 0.287 407 L C -0.524 176.505 176.870 0.264 0.000 1.072 407 L CA -0.205 54.773 54.840 0.231 0.000 0.819 407 L CB 0.354 42.547 42.059 0.224 0.000 1.176 407 L HN 0.398 nan 8.230 nan 0.000 0.435 408 S N 6.747 122.581 115.700 0.223 0.000 2.429 408 S HA 0.494 4.965 4.470 0.000 0.000 0.302 408 S C -0.474 174.142 174.600 0.027 0.000 1.115 408 S CA -0.499 57.739 58.200 0.063 0.000 1.095 408 S CB 1.272 64.498 63.200 0.043 0.000 0.987 408 S HN 0.585 nan 8.310 nan 0.000 0.474 409 L N 4.512 125.566 121.223 -0.282 0.000 2.333 409 L HA 0.668 5.008 4.340 0.000 0.000 0.280 409 L C -1.773 174.839 176.870 -0.430 0.000 1.004 409 L CA -0.665 54.029 54.840 -0.244 0.000 0.820 409 L CB 0.787 42.534 42.059 -0.521 0.000 1.247 409 L HN 0.559 nan 8.230 nan 0.000 0.416 410 F N 3.374 123.402 119.950 0.129 0.000 2.593 410 F HA 0.432 4.959 4.527 0.000 0.000 0.320 410 F C -0.354 175.587 175.800 0.236 0.000 1.060 410 F CA -0.665 57.436 58.000 0.168 0.000 0.940 410 F CB 1.688 40.758 39.000 0.116 0.000 1.268 410 F HN 0.224 nan 8.300 nan 0.000 0.475 411 F N 1.860 122.013 119.950 0.339 0.000 2.399 411 F HA 0.758 5.285 4.527 0.000 0.000 0.334 411 F C -0.963 174.884 175.800 0.077 0.000 1.097 411 F CA -1.016 57.123 58.000 0.232 0.000 1.076 411 F CB 1.104 40.346 39.000 0.405 0.000 1.162 411 F HN 0.122 nan 8.300 nan 0.000 0.495 412 V N 6.299 125.709 119.914 -0.839 0.000 2.525 412 V HA 0.324 4.444 4.120 0.000 0.000 0.299 412 V C -0.835 174.658 176.094 -1.002 0.000 1.034 412 V CA -0.958 60.924 62.300 -0.696 0.000 0.863 412 V CB 1.462 33.087 31.823 -0.330 0.000 0.999 412 V HN 0.599 nan 8.190 nan 0.000 0.423 413 V N 6.480 125.952 119.914 -0.737 0.000 2.408 413 V HA 0.419 4.539 4.120 0.000 0.000 0.267 413 V C 0.275 176.157 176.094 -0.352 0.000 1.047 413 V CA -0.013 61.958 62.300 -0.548 0.000 0.937 413 V CB 1.046 32.691 31.823 -0.296 0.000 0.999 413 V HN 0.805 nan 8.190 nan 0.000 0.472 414 M N 3.752 123.155 119.600 -0.328 0.000 2.573 414 M HA 0.462 4.942 4.480 0.000 0.000 0.309 414 M C 0.099 176.327 176.300 -0.121 0.000 1.202 414 M CA -0.693 54.453 55.300 -0.258 0.000 0.975 414 M CB 1.512 33.911 32.600 -0.336 0.000 1.600 414 M HN 0.444 nan 8.290 nan 0.000 0.479 415 K N 1.151 121.481 120.400 -0.117 0.000 2.378 415 K HA 0.281 4.601 4.320 0.000 0.000 0.288 415 K C -0.138 176.467 176.600 0.008 0.000 1.057 415 K CA -0.122 56.133 56.287 -0.053 0.000 0.971 415 K CB 0.307 32.757 32.500 -0.082 0.000 0.975 415 K HN 0.821 nan 8.250 nan 0.000 0.475 416 G N 3.906 112.771 108.800 0.108 0.000 2.522 416 G HA2 0.284 4.244 3.960 0.000 0.000 0.304 416 G HA3 0.284 4.244 3.960 0.000 0.000 0.304 416 G C -1.971 173.017 174.900 0.148 0.000 1.210 416 G CA -1.380 43.817 45.100 0.161 0.000 0.960 416 G HN 0.527 nan 8.290 nan 0.000 0.497 417 P HA 0.066 nan 4.420 nan 0.000 0.231 417 P C 0.615 177.989 177.300 0.123 0.000 1.168 417 P CA 0.624 63.803 63.100 0.131 0.000 0.779 417 P CB 0.425 32.212 31.700 0.144 0.000 0.844 418 N N -0.863 117.926 118.700 0.149 0.000 2.299 418 N HA 0.038 4.779 4.740 0.000 0.000 0.246 418 N C 0.152 175.749 175.510 0.144 0.000 1.254 418 N CA -0.027 53.094 53.050 0.118 0.000 0.879 418 N CB 0.280 38.836 38.487 0.115 0.000 1.214 418 N HN -0.006 nan 8.380 nan 0.000 0.510 419 D N 1.560 122.090 120.400 0.216 0.000 2.271 419 D HA -0.114 4.526 4.640 0.000 0.000 0.207 419 D C 1.772 178.319 176.300 0.412 0.000 0.983 419 D CA 0.647 54.892 54.000 0.407 0.000 0.878 419 D CB 0.172 41.197 40.800 0.375 0.000 0.920 419 D HN 0.313 nan 8.370 nan 0.000 0.479 420 A N 0.203 123.147 122.820 0.207 0.000 2.015 420 A HA -0.040 4.280 4.320 0.000 0.000 0.219 420 A C 2.094 179.762 177.584 0.139 0.000 1.163 420 A CA 0.569 52.702 52.037 0.160 0.000 0.646 420 A CB -0.385 18.664 19.000 0.081 0.000 0.806 420 A HN 0.249 nan 8.150 nan 0.000 0.448 421 L N -0.571 120.710 121.223 0.096 0.000 2.592 421 L HA 0.190 4.530 4.340 0.000 0.000 0.227 421 L C -0.529 176.330 176.870 -0.018 0.000 1.127 421 L CA -0.366 54.492 54.840 0.029 0.000 0.884 421 L CB -0.168 41.885 42.059 -0.010 0.000 1.065 421 L HN 0.174 nan 8.230 nan 0.000 0.457 422 L N -0.167 121.045 121.223 -0.017 0.000 2.332 422 L HA 0.579 4.919 4.340 0.000 0.000 0.269 422 L C 0.705 177.434 176.870 -0.234 0.000 1.016 422 L CA -0.382 54.301 54.840 -0.262 0.000 0.809 422 L CB 0.819 42.477 42.059 -0.669 0.000 1.280 422 L HN -0.047 nan 8.230 nan 0.000 0.447 423 R N 0.287 120.631 120.500 -0.261 0.000 2.340 423 R HA 0.540 4.880 4.340 0.000 0.000 0.300 423 R C -1.415 174.746 176.300 -0.231 0.000 1.069 423 R CA -0.307 55.726 56.100 -0.112 0.000 0.984 423 R CB -0.186 30.092 30.300 -0.036 0.000 1.003 423 R HN 0.623 nan 8.270 nan 0.000 0.459 424 W N 2.187 123.595 121.300 0.181 0.000 2.864 424 W HA 0.576 5.237 4.660 0.000 0.000 0.343 424 W C -1.534 175.067 176.519 0.137 0.000 1.109 424 W CA -1.791 55.675 57.345 0.202 0.000 1.192 424 W CB 1.611 31.184 29.460 0.188 0.000 1.426 424 W HN 0.658 nan 8.180 nan 0.000 0.529 425 P HA 0.149 nan 4.420 nan 0.000 0.274 425 P C -0.872 176.643 177.300 0.358 0.000 1.237 425 P CA -0.340 63.069 63.100 0.515 0.000 0.793 425 P CB 0.808 32.732 31.700 0.373 0.000 0.977 426 F N 2.084 122.225 119.950 0.318 0.000 2.608 426 F HA 0.040 4.568 4.527 0.000 0.000 0.380 426 F C 0.919 176.685 175.800 -0.058 0.000 1.083 426 F CA 0.501 58.478 58.000 -0.038 0.000 1.266 426 F CB 0.100 39.203 39.000 0.171 0.000 1.076 426 F HN 0.338 nan 8.300 nan 0.000 0.574 427 N N 3.382 121.624 118.700 -0.763 0.000 2.466 427 N HA 0.077 4.817 4.740 0.000 0.000 0.272 427 N C -1.478 173.673 175.510 -0.598 0.000 1.455 427 N CA -0.276 52.468 53.050 -0.510 0.000 0.875 427 N CB 0.146 38.475 38.487 -0.262 0.000 1.372 427 N HN 0.472 nan 8.380 nan 0.000 0.492 428 Q N 0.601 119.804 119.800 -0.996 0.000 2.241 428 Q HA 0.184 4.524 4.340 0.000 0.000 0.254 428 Q C -0.245 175.565 176.000 -0.317 0.000 0.917 428 Q CA -0.370 55.075 55.803 -0.597 0.000 0.919 428 Q CB 1.860 30.219 28.738 -0.631 0.000 1.237 428 Q HN 0.245 nan 8.270 nan 0.000 0.434 429 K N 1.210 121.478 120.400 -0.221 0.000 2.436 429 K HA 0.196 4.516 4.320 0.000 0.000 0.275 429 K C -0.866 175.565 176.600 -0.282 0.000 0.999 429 K CA -0.081 56.084 56.287 -0.204 0.000 0.980 429 K CB 0.521 32.930 32.500 -0.151 0.000 0.919 429 K HN 0.328 nan 8.250 nan 0.000 0.484 430 V N 3.445 123.042 119.914 -0.528 0.000 2.495 430 V HA 0.277 4.397 4.120 0.000 0.000 0.298 430 V C -0.544 175.174 176.094 -0.626 0.000 1.031 430 V CA -0.766 61.121 62.300 -0.689 0.000 0.871 430 V CB 1.979 33.096 31.823 -1.176 0.000 0.988 430 V HN 0.879 nan 8.190 nan 0.000 0.432 431 T N 6.349 120.712 114.554 -0.317 0.000 2.812 431 T HA 0.692 5.042 4.350 0.000 0.000 0.282 431 T C -0.581 174.076 174.700 -0.072 0.000 0.990 431 T CA -0.314 61.684 62.100 -0.170 0.000 0.960 431 T CB 0.959 69.781 68.868 -0.076 0.000 0.948 431 T HN 0.360 nan 8.240 nan 0.000 0.438 432 L N 3.925 125.145 121.223 -0.005 0.000 2.346 432 L HA 0.713 5.053 4.340 0.000 0.000 0.276 432 L C -0.398 176.633 176.870 0.269 0.000 1.006 432 L CA -0.775 54.096 54.840 0.051 0.000 0.817 432 L CB 1.724 43.692 42.059 -0.150 0.000 1.272 432 L HN 0.444 nan 8.230 nan 0.000 0.421 433 M N 4.015 123.785 119.600 0.283 0.000 2.501 433 M HA 0.447 4.927 4.480 0.000 0.000 0.293 433 M C -1.501 175.034 176.300 0.392 0.000 1.192 433 M CA -0.682 54.839 55.300 0.370 0.000 0.886 433 M CB 3.133 35.828 32.600 0.159 0.000 1.710 433 M HN 0.296 nan 8.290 nan 0.000 0.457 434 L N 3.925 125.381 121.223 0.388 0.000 2.294 434 L HA 0.556 4.896 4.340 0.000 0.000 0.283 434 L C -1.442 175.627 176.870 0.332 0.000 1.015 434 L CA -0.246 54.784 54.840 0.318 0.000 0.831 434 L CB 0.884 43.060 42.059 0.196 0.000 1.217 434 L HN 0.636 nan 8.230 nan 0.000 0.420 435 L N 4.252 125.642 121.223 0.278 0.000 2.361 435 L HA 0.247 4.587 4.340 0.000 0.000 0.278 435 L C -0.010 177.061 176.870 0.335 0.000 1.113 435 L CA -0.419 54.566 54.840 0.241 0.000 0.849 435 L CB 0.592 42.672 42.059 0.036 0.000 1.155 435 L HN 0.600 nan 8.230 nan 0.000 0.452 436 D N 3.230 123.895 120.400 0.441 0.000 2.338 436 D HA 0.016 4.656 4.640 0.000 0.000 0.255 436 D C 0.942 177.220 176.300 -0.036 0.000 1.237 436 D CA 0.096 54.016 54.000 -0.134 0.000 0.883 436 D CB 1.010 41.555 40.800 -0.424 0.000 1.087 436 D HN 0.468 nan 8.370 nan 0.000 0.485 437 Q N 2.612 122.361 119.800 -0.086 0.000 2.364 437 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 437 Q C 0.651 176.599 176.000 -0.087 0.000 0.977 437 Q CA 0.637 56.402 55.803 -0.064 0.000 0.885 437 Q CB 0.137 28.855 28.738 -0.033 0.000 0.941 437 Q HN 0.490 nan 8.270 nan 0.000 0.464 438 N N 0.921 119.538 118.700 -0.137 0.000 2.398 438 N HA -0.057 4.684 4.740 0.000 0.000 0.188 438 N C -0.034 175.399 175.510 -0.129 0.000 1.122 438 N CA 0.204 53.177 53.050 -0.128 0.000 0.866 438 N CB 0.081 38.479 38.487 -0.149 0.000 0.970 438 N HN 0.202 nan 8.380 nan 0.000 0.462 439 N N -0.163 118.461 118.700 -0.126 0.000 2.721 439 N HA -0.279 4.461 4.740 0.000 0.000 0.249 439 N C 0.797 176.143 175.510 -0.273 0.000 1.072 439 N CA 1.128 54.093 53.050 -0.142 0.000 0.710 439 N CB -1.005 37.479 38.487 -0.005 0.000 0.993 439 N HN 0.458 nan 8.380 nan 0.000 0.547 440 R N -0.831 119.473 120.500 -0.327 0.000 2.142 440 R HA 0.591 4.932 4.340 0.000 0.000 0.204 440 R C 1.171 177.300 176.300 -0.284 0.000 1.059 440 R CA 1.697 57.646 56.100 -0.252 0.000 1.055 440 R CB -0.494 29.695 30.300 -0.185 0.000 0.976 440 R HN 0.826 nan 8.270 nan 0.000 0.483 441 E N 1.908 121.893 120.200 -0.357 0.000 2.448 441 E HA 0.472 4.822 4.350 0.000 0.000 0.288 441 E C -1.444 175.085 176.600 -0.119 0.000 0.936 441 E CA -0.760 55.512 56.400 -0.213 0.000 0.809 441 E CB -0.134 29.528 29.700 -0.062 0.000 1.408 441 E HN 0.573 nan 8.360 nan 0.000 0.393 442 H N 0.098 119.221 119.070 0.088 0.000 2.511 442 H HA 0.515 5.071 4.556 0.000 0.000 0.346 442 H C 0.317 175.726 175.328 0.135 0.000 1.128 442 H CA -0.782 55.362 56.048 0.161 0.000 1.342 442 H CB 1.799 31.619 29.762 0.096 0.000 1.470 442 H HN 0.363 nan 8.280 nan 0.000 0.546 443 V N 4.510 124.572 119.914 0.247 0.000 2.465 443 V HA 0.251 4.371 4.120 0.000 0.000 0.279 443 V C 0.542 176.644 176.094 0.012 0.000 1.045 443 V CA -0.255 62.020 62.300 -0.041 0.000 0.938 443 V CB 0.958 32.572 31.823 -0.347 0.000 0.986 443 V HN 0.584 nan 8.190 nan 0.000 0.467 444 I N 3.585 124.150 120.570 -0.009 0.000 2.752 444 I HA 0.654 4.824 4.170 0.000 0.000 0.295 444 I C -1.873 174.326 176.117 0.138 0.000 1.219 444 I CA -0.246 61.132 61.300 0.131 0.000 1.030 444 I CB 2.439 40.513 38.000 0.123 0.000 1.259 444 I HN 0.629 nan 8.210 nan 0.000 0.423 445 D N 4.493 125.063 120.400 0.284 0.000 2.583 445 D HA 0.887 5.528 4.640 0.000 0.000 0.248 445 D C -1.692 174.699 176.300 0.152 0.000 1.209 445 D CA -0.121 54.023 54.000 0.239 0.000 0.848 445 D CB 2.692 43.720 40.800 0.380 0.000 1.431 445 D HN 0.861 nan 8.370 nan 0.000 0.436 446 A N 0.379 123.256 122.820 0.095 0.000 2.612 446 A HA 0.763 5.083 4.320 0.000 0.000 0.293 446 A C -1.805 175.799 177.584 0.035 0.000 1.075 446 A CA -0.714 51.286 52.037 -0.061 0.000 0.680 446 A CB 1.026 19.983 19.000 -0.072 0.000 1.279 446 A HN 0.589 nan 8.150 nan 0.000 0.411 447 F N -1.022 118.927 119.950 -0.002 0.000 2.713 447 F HA 0.854 5.381 4.527 0.000 0.000 0.311 447 F C -0.828 174.931 175.800 -0.068 0.000 1.141 447 F CA -1.195 56.793 58.000 -0.019 0.000 0.939 447 F CB 1.140 40.145 39.000 0.008 0.000 1.325 447 F HN 0.478 nan 8.300 nan 0.000 0.453 448 R N 1.466 122.128 120.500 0.269 0.000 2.393 448 R HA 0.511 4.851 4.340 0.000 0.000 0.310 448 R C -2.779 173.567 176.300 0.077 0.000 0.968 448 R CA -1.893 54.262 56.100 0.091 0.000 0.867 448 R CB 1.458 31.758 30.300 -0.001 0.000 1.124 448 R HN 0.450 nan 8.270 nan 0.000 0.450 449 P HA -0.082 nan 4.420 nan 0.000 0.266 449 P C -0.452 176.571 177.300 -0.462 0.000 1.193 449 P CA 0.121 62.830 63.100 -0.653 0.000 0.770 449 P CB 0.486 31.658 31.700 -0.879 0.000 0.836 450 D N 2.601 122.731 120.400 -0.449 0.000 2.411 450 D HA 0.022 4.662 4.640 0.000 0.000 0.225 450 D C 0.945 177.236 176.300 -0.015 0.000 1.156 450 D CA -0.141 53.799 54.000 -0.101 0.000 0.874 450 D CB 0.578 41.406 40.800 0.047 0.000 1.034 450 D HN -0.068 nan 8.370 nan 0.000 0.502 451 V N 3.455 123.357 119.914 -0.019 0.000 2.867 451 V HA -0.192 3.928 4.120 0.000 0.000 0.260 451 V C 2.290 178.457 176.094 0.121 0.000 1.099 451 V CA 2.272 64.609 62.300 0.061 0.000 1.122 451 V CB -0.778 31.061 31.823 0.026 0.000 0.708 451 V HN 0.761 nan 8.190 nan 0.000 0.490 452 T N -4.126 110.491 114.554 0.105 0.000 3.081 452 T HA 0.090 4.440 4.350 0.000 0.000 0.250 452 T C 0.991 175.767 174.700 0.126 0.000 1.100 452 T CA 0.562 62.722 62.100 0.100 0.000 1.038 452 T CB 0.182 69.089 68.868 0.065 0.000 0.962 452 T HN 0.303 nan 8.240 nan 0.000 0.516 453 S N 1.538 117.354 115.700 0.194 0.000 2.584 453 S HA 0.337 4.807 4.470 0.000 0.000 0.273 453 S C 1.654 176.357 174.600 0.172 0.000 1.311 453 S CA -0.094 58.223 58.200 0.195 0.000 1.034 453 S CB 0.994 64.360 63.200 0.278 0.000 0.939 453 S HN 0.534 nan 8.310 nan 0.000 0.513 454 S N 3.429 119.173 115.700 0.072 0.000 2.442 454 S HA -0.082 4.388 4.470 0.000 0.000 0.236 454 S C 1.790 176.367 174.600 -0.038 0.000 1.007 454 S CA 1.267 59.478 58.200 0.020 0.000 0.965 454 S CB -0.581 62.608 63.200 -0.018 0.000 0.773 454 S HN 0.624 nan 8.310 nan 0.000 0.504 455 S N 1.062 116.697 115.700 -0.108 0.000 2.440 455 S HA 0.091 4.561 4.470 0.000 0.000 0.238 455 S C 0.627 174.890 174.600 -0.561 0.000 1.010 455 S CA 1.055 59.018 58.200 -0.396 0.000 0.972 455 S CB -0.412 62.420 63.200 -0.613 0.000 0.774 455 S HN 0.714 nan 8.310 nan 0.000 0.501 456 F N 0.772 120.809 119.950 0.145 0.000 2.654 456 F HA 0.339 4.866 4.527 0.000 0.000 0.303 456 F C 0.843 176.843 175.800 0.334 0.000 1.099 456 F CA -0.548 57.613 58.000 0.268 0.000 1.270 456 F CB 0.225 39.420 39.000 0.326 0.000 1.024 456 F HN -0.045 nan 8.300 nan 0.000 0.548 457 Q N 0.901 120.859 119.800 0.264 0.000 2.318 457 Q HA 0.215 4.555 4.340 0.000 0.000 0.222 457 Q C 0.375 176.302 176.000 -0.121 0.000 1.003 457 Q CA -0.680 55.224 55.803 0.169 0.000 0.936 457 Q CB 0.791 29.555 28.738 0.044 0.000 1.204 457 Q HN 0.256 nan 8.270 nan 0.000 0.524 458 R N 1.603 121.785 120.500 -0.531 0.000 2.502 458 R HA 0.081 4.421 4.340 0.000 0.000 0.292 458 R C -2.114 173.769 176.300 -0.696 0.000 0.998 458 R CA -0.989 54.251 56.100 -1.434 0.000 1.056 458 R CB -0.152 29.263 30.300 -1.476 0.000 0.939 458 R HN 0.238 nan 8.270 nan 0.000 0.411 459 P HA -0.063 nan 4.420 nan 0.000 0.265 459 P C -0.245 176.908 177.300 -0.244 0.000 1.193 459 P CA -0.114 62.801 63.100 -0.308 0.000 0.765 459 P CB 1.021 32.585 31.700 -0.227 0.000 0.823 460 V N 2.303 122.109 119.914 -0.180 0.000 3.379 460 V HA 0.088 4.209 4.120 0.000 0.000 0.249 460 V C 0.771 176.796 176.094 -0.115 0.000 1.184 460 V CA 0.932 63.150 62.300 -0.137 0.000 1.106 460 V CB -0.440 31.314 31.823 -0.114 0.000 0.826 460 V HN 0.521 nan 8.190 nan 0.000 0.465 461 N N 0.097 118.723 118.700 -0.123 0.000 2.518 461 N HA 0.172 4.912 4.740 0.000 0.000 0.284 461 N C 0.460 175.890 175.510 -0.132 0.000 1.230 461 N CA -0.415 52.566 53.050 -0.115 0.000 0.941 461 N CB 1.214 39.635 38.487 -0.110 0.000 1.219 461 N HN -0.066 nan 8.380 nan 0.000 0.560 462 D N 0.123 120.441 120.400 -0.137 0.000 2.149 462 D HA -0.058 4.582 4.640 0.000 0.000 0.198 462 D C -0.277 175.901 176.300 -0.203 0.000 0.990 462 D CA 1.726 55.628 54.000 -0.162 0.000 0.839 462 D CB 0.329 41.022 40.800 -0.178 0.000 0.948 462 D HN 0.356 nan 8.370 nan 0.000 0.460 463 M N -0.322 119.155 119.600 -0.205 0.000 2.501 463 M HA 0.295 4.775 4.480 0.000 0.000 0.293 463 M C -0.631 175.559 176.300 -0.182 0.000 1.192 463 M CA -0.977 54.188 55.300 -0.225 0.000 0.886 463 M CB 2.325 34.765 32.600 -0.266 0.000 1.710 463 M HN -0.310 nan 8.290 nan 0.000 0.457 464 N N 1.092 119.671 118.700 -0.201 0.000 2.413 464 N HA 0.456 5.196 4.740 0.000 0.000 0.266 464 N C -0.496 174.912 175.510 -0.170 0.000 1.238 464 N CA -0.443 52.496 53.050 -0.185 0.000 0.972 464 N CB 0.743 39.098 38.487 -0.220 0.000 1.210 464 N HN 0.516 nan 8.380 nan 0.000 0.547 465 I N 1.160 121.635 120.570 -0.158 0.000 2.683 465 I HA -0.004 4.166 4.170 0.000 0.000 0.286 465 I C 1.089 177.097 176.117 -0.183 0.000 1.175 465 I CA -0.365 60.848 61.300 -0.144 0.000 1.429 465 I CB -0.673 37.250 38.000 -0.128 0.000 1.371 465 I HN 0.440 nan 8.210 nan 0.000 0.569 466 A N 5.637 128.359 122.820 -0.162 0.000 2.425 466 A HA 0.392 4.712 4.320 0.000 0.000 0.242 466 A C 0.387 177.922 177.584 -0.083 0.000 1.077 466 A CA -0.031 51.928 52.037 -0.130 0.000 0.781 466 A CB 0.472 19.399 19.000 -0.122 0.000 1.020 466 A HN 0.734 nan 8.150 nan 0.000 0.494 467 S N -0.030 115.745 115.700 0.125 0.000 2.546 467 S HA 0.756 5.226 4.470 0.000 0.000 0.272 467 S C 0.014 174.824 174.600 0.350 0.000 1.140 467 S CA 0.459 58.796 58.200 0.228 0.000 0.920 467 S CB 1.231 64.438 63.200 0.012 0.000 1.083 467 S HN 2.246 nan 8.310 nan 0.000 0.476 468 G N 1.887 110.830 108.800 0.240 0.000 2.600 468 G HA2 0.211 4.171 3.960 0.000 0.000 0.072 468 G HA3 0.211 4.171 3.960 0.000 0.000 0.072 468 G C -1.334 173.473 174.900 -0.155 0.000 1.051 468 G CA 0.279 45.380 45.100 0.002 0.000 1.230 468 G HN 1.004 nan 8.290 nan 0.000 0.547 469 C N 3.212 122.310 119.300 -0.336 0.000 2.301 469 C HA 0.509 4.969 4.460 0.000 0.000 0.313 469 C C -0.774 173.975 174.990 -0.402 0.000 1.121 469 C CA -0.732 58.154 59.018 -0.221 0.000 1.507 469 C CB 1.264 29.051 27.740 0.077 0.000 1.975 469 C HN 0.553 nan 8.230 nan 0.000 0.425 470 P HA -0.090 nan 4.420 nan 0.000 0.220 470 P C 0.421 177.626 177.300 -0.158 0.000 1.148 470 P CA 1.287 64.253 63.100 -0.224 0.000 0.803 470 P CB 0.408 32.070 31.700 -0.064 0.000 0.782 471 L N -1.421 119.691 121.223 -0.186 0.000 3.108 471 L HA 0.270 4.610 4.340 0.000 0.000 0.251 471 L C 1.555 178.406 176.870 -0.033 0.000 1.315 471 L CA -0.599 54.016 54.840 -0.375 0.000 1.048 471 L CB -0.484 41.233 42.059 -0.570 0.000 1.432 471 L HN -0.212 nan 8.230 nan 0.000 0.543 472 F N 0.806 120.718 119.950 -0.064 0.000 2.134 472 F HA -0.122 4.405 4.527 0.000 0.000 0.299 472 F C 0.921 176.757 175.800 0.061 0.000 1.097 472 F CA 0.520 58.518 58.000 -0.003 0.000 1.264 472 F CB 0.236 39.225 39.000 -0.019 0.000 1.001 472 F HN 0.294 nan 8.300 nan 0.000 0.479 473 C N 1.311 120.656 119.300 0.076 0.000 2.752 473 C HA 0.468 4.928 4.460 0.000 0.000 0.360 473 C C -2.750 172.240 174.990 0.000 0.000 1.081 473 C CA -1.812 57.152 59.018 -0.090 0.000 1.272 473 C CB 0.895 28.503 27.740 -0.219 0.000 1.754 473 C HN 0.051 nan 8.230 nan 0.000 0.483 474 P HA 0.093 nan 4.420 nan 0.000 0.267 474 P C 0.758 177.912 177.300 -0.243 0.000 1.205 474 P CA 0.160 62.997 63.100 -0.438 0.000 0.765 474 P CB 0.771 32.289 31.700 -0.304 0.000 0.828 475 V N 2.747 122.527 119.914 -0.224 0.000 2.392 475 V HA -0.268 3.852 4.120 0.000 0.000 0.249 475 V C 2.251 178.306 176.094 -0.066 0.000 1.059 475 V CA 2.696 64.945 62.300 -0.085 0.000 1.051 475 V CB -1.419 30.372 31.823 -0.054 0.000 0.658 475 V HN 0.684 nan 8.190 nan 0.000 0.455 476 S N -0.258 115.383 115.700 -0.097 0.000 2.402 476 S HA -0.232 4.239 4.470 0.000 0.000 0.229 476 S C 1.773 176.347 174.600 -0.044 0.000 1.021 476 S CA 1.526 59.691 58.200 -0.058 0.000 0.974 476 S CB -0.212 62.950 63.200 -0.064 0.000 0.800 476 S HN 0.677 nan 8.310 nan 0.000 0.484 477 K N 1.258 121.612 120.400 -0.077 0.000 1.993 477 K HA -0.047 4.273 4.320 0.000 0.000 0.220 477 K C 1.287 177.874 176.600 -0.022 0.000 1.014 477 K CA 1.072 57.322 56.287 -0.061 0.000 1.028 477 K CB -0.429 31.992 32.500 -0.132 0.000 0.862 477 K HN 0.524 nan 8.250 nan 0.000 0.446 478 M N -0.453 119.081 119.600 -0.109 0.000 1.790 478 M HA 0.180 4.660 4.480 0.000 0.000 0.172 478 M C 0.875 177.200 176.300 0.042 0.000 1.275 478 M CA 1.779 57.082 55.300 0.006 0.000 0.784 478 M CB -0.424 31.994 32.600 -0.304 0.000 1.117 478 M HN 0.815 nan 8.290 nan 0.000 0.337 479 E N -1.730 118.524 120.200 0.090 0.000 4.120 479 E HA -0.190 4.160 4.350 0.000 0.000 0.179 479 E C 1.477 178.149 176.600 0.121 0.000 1.167 479 E CA 2.657 59.151 56.400 0.155 0.000 2.466 479 E CB -2.587 27.210 29.700 0.162 0.000 1.740 479 E HN 1.681 nan 8.360 nan 0.000 0.469 480 A N 1.872 124.739 122.820 0.079 0.000 2.877 480 A HA 0.456 4.776 4.320 0.000 0.000 0.167 480 A C 2.313 179.932 177.584 0.059 0.000 1.210 480 A CA 3.753 55.825 52.037 0.058 0.000 0.889 480 A CB -1.235 17.786 19.000 0.036 0.000 0.935 480 A HN 2.063 nan 8.150 nan 0.000 0.544 481 K N -1.506 118.923 120.400 0.047 0.000 3.029 481 K HA 0.473 4.794 4.320 0.000 0.000 0.347 481 K C 0.501 177.136 176.600 0.059 0.000 0.994 481 K CA 0.566 56.877 56.287 0.040 0.000 1.278 481 K CB -1.047 31.469 32.500 0.027 0.000 1.270 481 K HN 1.091 nan 8.250 nan 0.000 0.550 482 N N -2.844 115.882 118.700 0.043 0.000 6.375 482 N HA -0.174 4.566 4.740 0.000 0.000 0.405 482 N C -0.001 175.503 175.510 -0.010 0.000 1.046 482 N CA 1.096 54.174 53.050 0.046 0.000 1.948 482 N CB -0.861 37.748 38.487 0.202 0.000 0.724 482 N HN 0.906 nan 8.380 nan 0.000 0.508 483 S N -1.773 113.844 115.700 -0.139 0.000 2.601 483 S HA 0.283 4.754 4.470 0.000 0.000 0.244 483 S C 0.519 174.971 174.600 -0.247 0.000 1.001 483 S CA -0.430 57.659 58.200 -0.185 0.000 0.984 483 S CB -0.188 62.886 63.200 -0.210 0.000 0.842 483 S HN 0.547 nan 8.310 nan 0.000 0.474 484 Y N 1.227 121.501 120.300 -0.044 0.000 2.337 484 Y HA 0.246 4.796 4.550 0.000 0.000 0.293 484 Y C 0.989 176.821 175.900 -0.113 0.000 1.123 484 Y CA 0.078 58.147 58.100 -0.051 0.000 1.201 484 Y CB 0.046 38.467 38.460 -0.066 0.000 1.011 484 Y HN 0.190 nan 8.280 nan 0.000 0.545 485 V N 1.728 121.631 119.914 -0.018 0.000 2.394 485 V HA 0.444 4.564 4.120 0.000 0.000 0.282 485 V C -0.279 175.784 176.094 -0.053 0.000 1.031 485 V CA -0.860 61.354 62.300 -0.143 0.000 0.881 485 V CB 1.482 33.168 31.823 -0.229 0.000 0.982 485 V HN 0.102 nan 8.190 nan 0.000 0.451 486 R N 2.865 123.345 120.500 -0.034 0.000 2.604 486 R HA 0.372 4.712 4.340 0.000 0.000 0.281 486 R C -0.942 175.366 176.300 0.013 0.000 1.020 486 R CA -0.528 55.574 56.100 0.003 0.000 0.899 486 R CB 1.411 31.725 30.300 0.023 0.000 1.205 486 R HN 0.756 nan 8.270 nan 0.000 0.450 487 D N 2.688 123.100 120.400 0.019 0.000 2.708 487 D HA -0.217 4.423 4.640 0.000 0.000 0.236 487 D C -0.568 175.744 176.300 0.020 0.000 1.146 487 D CA 2.009 56.023 54.000 0.023 0.000 0.662 487 D CB -0.799 40.019 40.800 0.029 0.000 1.059 487 D HN 0.889 nan 8.370 nan 0.000 0.428 488 D N -1.827 118.591 120.400 0.030 0.000 2.699 488 D HA -0.174 4.466 4.640 0.000 0.000 0.239 488 D C -0.633 175.692 176.300 0.042 0.000 1.136 488 D CA 1.474 55.514 54.000 0.067 0.000 0.668 488 D CB -0.891 39.950 40.800 0.068 0.000 1.060 488 D HN 0.727 nan 8.370 nan 0.000 0.429 489 A N -0.170 122.614 122.820 -0.059 0.000 2.605 489 A HA 0.706 5.027 4.320 0.000 0.000 0.294 489 A C -0.473 176.923 177.584 -0.313 0.000 1.062 489 A CA -0.460 51.472 52.037 -0.176 0.000 0.682 489 A CB 1.188 20.066 19.000 -0.204 0.000 1.278 489 A HN 0.714 nan 8.150 nan 0.000 0.410 490 I N -2.311 117.996 120.570 -0.439 0.000 2.892 490 I HA 0.917 5.087 4.170 0.000 0.000 0.306 490 I C -1.636 174.201 176.117 -0.467 0.000 1.078 490 I CA -1.107 59.977 61.300 -0.360 0.000 1.032 490 I CB 2.169 39.922 38.000 -0.411 0.000 1.229 490 I HN 0.417 nan 8.210 nan 0.000 0.435 491 F N 4.501 124.395 119.950 -0.093 0.000 2.449 491 F HA 0.572 5.099 4.527 0.000 0.000 0.342 491 F C -0.178 175.621 175.800 -0.002 0.000 1.127 491 F CA -0.704 57.259 58.000 -0.061 0.000 0.975 491 F CB 1.667 40.637 39.000 -0.049 0.000 1.146 491 F HN 0.167 nan 8.300 nan 0.000 0.444 492 I N 3.341 124.009 120.570 0.162 0.000 2.392 492 I HA 0.377 4.547 4.170 0.000 0.000 0.295 492 I C -0.310 175.945 176.117 0.230 0.000 0.985 492 I CA -0.824 60.615 61.300 0.232 0.000 1.221 492 I CB 1.795 39.991 38.000 0.327 0.000 1.366 492 I HN 0.567 nan 8.210 nan 0.000 0.467 493 K N 4.374 124.883 120.400 0.183 0.000 2.378 493 K HA 0.805 5.125 4.320 0.000 0.000 0.252 493 K C -1.378 175.293 176.600 0.119 0.000 0.931 493 K CA -0.501 55.848 56.287 0.104 0.000 0.794 493 K CB 2.314 34.833 32.500 0.031 0.000 1.181 493 K HN 0.765 nan 8.250 nan 0.000 0.425 494 A N 4.828 127.706 122.820 0.097 0.000 2.365 494 A HA 0.711 5.031 4.320 0.000 0.000 0.318 494 A C -1.030 176.582 177.584 0.046 0.000 1.091 494 A CA -0.844 51.255 52.037 0.105 0.000 0.763 494 A CB 0.677 19.807 19.000 0.216 0.000 1.248 494 A HN 0.716 nan 8.150 nan 0.000 0.442 495 I N 2.491 123.090 120.570 0.048 0.000 2.468 495 I HA 0.322 4.492 4.170 0.000 0.000 0.285 495 I C -0.998 175.142 176.117 0.039 0.000 1.039 495 I CA -0.771 60.554 61.300 0.042 0.000 1.074 495 I CB 2.090 40.096 38.000 0.010 0.000 1.228 495 I HN 0.296 nan 8.210 nan 0.000 0.436 496 V N 4.565 124.551 119.914 0.120 0.000 2.347 496 V HA 0.161 4.281 4.120 0.000 0.000 0.280 496 V C -0.069 176.066 176.094 0.068 0.000 1.021 496 V CA -0.551 61.810 62.300 0.101 0.000 0.847 496 V CB 1.577 33.566 31.823 0.275 0.000 0.990 496 V HN 0.694 nan 8.190 nan 0.000 0.444 497 D N 3.694 124.087 120.400 -0.011 0.000 2.458 497 D HA 0.110 4.750 4.640 0.000 0.000 0.243 497 D C 0.805 177.099 176.300 -0.010 0.000 1.146 497 D CA 0.215 54.203 54.000 -0.020 0.000 0.877 497 D CB 0.846 41.608 40.800 -0.063 0.000 1.176 497 D HN 0.493 nan 8.370 nan 0.000 0.461 498 L N 2.884 124.118 121.223 0.018 0.000 2.628 498 L HA 0.130 4.470 4.340 0.000 0.000 0.229 498 L C 0.676 177.548 176.870 0.003 0.000 1.137 498 L CA -0.162 54.697 54.840 0.032 0.000 0.909 498 L CB -0.333 41.767 42.059 0.067 0.000 1.137 498 L HN 0.385 nan 8.230 nan 0.000 0.470 499 T N 1.381 115.922 114.554 -0.022 0.000 2.778 499 T HA 0.205 4.555 4.350 0.000 0.000 0.282 499 T C 1.247 175.924 174.700 -0.037 0.000 0.983 499 T CA 1.194 63.277 62.100 -0.028 0.000 1.193 499 T CB 0.550 69.395 68.868 -0.039 0.000 0.938 499 T HN 0.658 nan 8.240 nan 0.000 0.523 500 G N 2.752 111.539 108.800 -0.021 0.000 2.175 500 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 500 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 500 G C 0.048 174.943 174.900 -0.008 0.000 0.982 500 G CA -0.199 44.888 45.100 -0.022 0.000 0.641 500 G HN 0.635 nan 8.290 nan 0.000 0.527 501 L N 0.000 121.228 121.223 0.008 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.860 54.840 0.033 0.000 0.813 501 L CB 0.000 42.101 42.059 0.071 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502