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 1vhi_1_B DATA FIRST_RESID 476 DATA SEQUENCE PKFENIAEGL RALLARSHVE RTTDEGTWVA GVFVYGGSKT SLYNLRRGTA DATA SEQUENCE LAIPQCRLTP LSRLPFGMAP GPGPQPGPLR ESIVCYFMVF LQTHIFAEVL DATA SEQUENCE KDAIKDLVMT KPAPTCNIRV TVCSFDDGVD LP 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 476 P HA 0.000 nan 4.420 nan 0.000 0.216 476 P C 0.000 177.206 177.300 -0.157 0.000 1.155 476 P CA 0.000 62.970 63.100 -0.217 0.000 0.800 476 P CB 0.000 31.562 31.700 -0.231 0.000 0.726 477 K N 2.886 123.193 120.400 -0.155 0.000 2.281 477 K HA -0.274 nan 4.320 nan 0.000 0.203 477 K C 1.482 178.172 176.600 0.150 0.000 1.046 477 K CA 2.865 59.157 56.287 0.008 0.000 0.938 477 K CB -0.189 32.343 32.500 0.054 0.000 0.737 477 K HN 0.547 8.660 8.250 -0.229 0.000 0.458 478 F N -2.085 117.861 119.950 -0.006 0.000 2.026 478 F HA -0.270 nan 4.527 nan 0.000 0.296 478 F C 2.380 178.169 175.800 -0.018 0.000 1.133 478 F CA 2.304 60.288 58.000 -0.027 0.000 1.188 478 F CB -1.267 37.713 39.000 -0.034 0.000 0.968 478 F HN -0.226 7.962 8.300 -0.160 0.017 0.476 479 E N -1.331 118.969 120.200 0.167 0.000 2.274 479 E HA -0.243 nan 4.350 nan 0.000 0.194 479 E C 2.500 179.137 176.600 0.061 0.000 0.996 479 E CA 2.825 59.280 56.400 0.091 0.000 0.840 479 E CB -0.805 28.931 29.700 0.061 0.000 0.772 479 E HN -0.230 8.215 8.360 0.142 0.000 0.491 480 N N 1.560 120.291 118.700 0.051 0.000 2.092 480 N HA -0.261 nan 4.740 nan 0.000 0.189 480 N C 2.191 177.729 175.510 0.047 0.000 1.040 480 N CA 3.283 56.354 53.050 0.036 0.000 0.845 480 N CB 0.098 38.597 38.487 0.019 0.000 1.017 480 N HN -0.226 8.059 8.380 0.054 0.128 0.426 481 I N 0.579 121.187 120.570 0.063 0.000 2.194 481 I HA -0.569 nan 4.170 nan 0.000 0.246 481 I C 1.287 177.437 176.117 0.055 0.000 1.093 481 I CA 4.061 65.397 61.300 0.061 0.000 1.355 481 I CB -0.277 37.769 38.000 0.076 0.000 1.046 481 I HN 0.295 8.437 8.210 0.075 0.113 0.413 482 A N -1.107 121.750 122.820 0.060 0.000 1.883 482 A HA -0.397 nan 4.320 nan 0.000 0.217 482 A C 1.950 179.563 177.584 0.049 0.000 1.186 482 A CA 3.534 55.602 52.037 0.052 0.000 0.624 482 A CB -1.125 17.906 19.000 0.052 0.000 0.822 482 A HN 0.382 8.412 8.150 0.077 0.166 0.444 483 E N -1.494 118.734 120.200 0.046 0.000 2.153 483 E HA -0.341 nan 4.350 nan 0.000 0.194 483 E C 2.808 179.432 176.600 0.039 0.000 0.988 483 E CA 3.313 59.737 56.400 0.040 0.000 0.811 483 E CB -0.185 29.535 29.700 0.034 0.000 0.746 483 E HN 0.074 8.351 8.360 0.047 0.111 0.466 484 G N -0.479 108.344 108.800 0.038 0.000 2.404 484 G HA2 -0.251 nan 3.960 nan 0.000 0.215 484 G HA3 -0.251 nan 3.960 nan 0.000 0.215 484 G C 0.949 175.872 174.900 0.039 0.000 1.174 484 G CA 1.766 46.887 45.100 0.035 0.000 0.780 484 G HN -0.221 7.994 8.290 0.040 0.099 0.537 485 L N 1.796 123.046 121.223 0.045 0.000 2.012 485 L HA -0.498 nan 4.340 nan 0.000 0.210 485 L C 2.157 179.066 176.870 0.065 0.000 1.073 485 L CA 2.875 57.745 54.840 0.051 0.000 0.748 485 L CB -0.233 41.860 42.059 0.057 0.000 0.891 485 L HN 0.046 8.303 8.230 0.045 0.000 0.431 486 R N -1.568 118.972 120.500 0.067 0.000 2.103 486 R HA -0.444 nan 4.340 nan 0.000 0.242 486 R C 2.202 178.545 176.300 0.070 0.000 1.142 486 R CA 3.590 59.735 56.100 0.074 0.000 0.960 486 R CB -0.440 29.897 30.300 0.061 0.000 0.858 486 R HN 0.335 8.641 8.270 0.059 0.000 0.439 487 A N -1.636 121.217 122.820 0.055 0.000 1.970 487 A HA -0.042 nan 4.320 nan 0.000 0.216 487 A C 1.706 179.317 177.584 0.046 0.000 1.170 487 A CA 2.458 54.525 52.037 0.049 0.000 0.645 487 A CB -0.540 18.482 19.000 0.038 0.000 0.816 487 A HN -0.554 7.538 8.150 0.049 0.088 0.447 488 L N -3.193 118.055 121.223 0.043 0.000 2.240 488 L HA -0.223 nan 4.340 nan 0.000 0.211 488 L C 2.146 179.045 176.870 0.047 0.000 1.106 488 L CA 2.122 56.982 54.840 0.034 0.000 0.793 488 L CB 0.117 42.191 42.059 0.025 0.000 0.927 488 L HN -0.457 7.799 8.230 0.043 0.000 0.446 489 L N -0.084 121.185 121.223 0.078 0.000 2.044 489 L HA -0.273 nan 4.340 nan 0.000 0.205 489 L C 1.652 178.597 176.870 0.124 0.000 1.075 489 L CA 2.248 57.165 54.840 0.127 0.000 0.747 489 L CB -0.946 41.221 42.059 0.179 0.000 0.903 489 L HN 0.305 8.558 8.230 0.077 0.024 0.435 490 A N -2.762 120.128 122.820 0.116 0.000 2.104 490 A HA -0.416 nan 4.320 nan 0.000 0.223 490 A C 1.264 178.892 177.584 0.072 0.000 1.164 490 A CA 3.047 55.167 52.037 0.138 0.000 0.659 490 A CB -0.842 18.227 19.000 0.115 0.000 0.808 490 A HN 0.158 8.265 8.150 0.105 0.106 0.465 491 R N -2.730 117.760 120.500 -0.016 0.000 2.055 491 R HA -0.158 nan 4.340 nan 0.000 0.228 491 R C 0.892 176.996 176.300 -0.327 0.000 1.143 491 R CA 1.745 57.772 56.100 -0.122 0.000 0.945 491 R CB 0.019 30.285 30.300 -0.055 0.000 0.841 491 R HN -0.514 7.695 8.270 0.018 0.072 0.429 492 S N 1.711 117.297 115.700 -0.189 0.000 2.617 492 S HA 0.069 nan 4.470 nan 0.000 0.269 492 S C -1.445 173.056 174.600 -0.165 0.000 1.292 492 S CA 1.007 59.094 58.200 -0.187 0.000 1.010 492 S CB 1.377 64.569 63.200 -0.013 0.000 0.944 492 S HN -0.554 7.716 8.310 -0.067 0.000 0.536 493 H N -0.196 118.905 119.070 0.052 0.000 2.823 493 H HA 0.303 nan 4.556 nan 0.000 0.332 493 H C -0.976 174.370 175.328 0.030 0.000 0.980 493 H CA -0.686 55.379 56.048 0.028 0.000 1.286 493 H CB 1.494 31.263 29.762 0.012 0.000 1.541 493 H HN -0.220 8.049 8.280 -0.018 0.000 0.521 494 V N 1.037 121.026 119.914 0.125 0.000 3.182 494 V HA 0.334 nan 4.120 nan 0.000 0.308 494 V C -0.950 175.148 176.094 0.008 0.000 1.240 494 V CA -2.100 60.253 62.300 0.089 0.000 1.063 494 V CB 3.345 35.260 31.823 0.153 0.000 1.076 494 V HN 0.035 8.281 8.190 0.093 0.000 0.446 495 E N 0.950 121.152 120.200 0.003 0.000 2.289 495 E HA 0.237 nan 4.350 nan 0.000 0.278 495 E C 0.676 177.206 176.600 -0.116 0.000 1.032 495 E CA -0.189 56.176 56.400 -0.057 0.000 0.854 495 E CB 0.859 30.544 29.700 -0.025 0.000 1.046 495 E HN 0.216 8.600 8.360 0.039 0.000 0.409 496 R N 1.408 121.760 120.500 -0.245 0.000 2.334 496 R HA 0.131 nan 4.340 nan 0.000 0.212 496 R C -1.159 175.050 176.300 -0.151 0.000 0.897 496 R CA 0.481 56.370 56.100 -0.352 0.000 1.056 496 R CB 1.409 31.378 30.300 -0.551 0.000 1.046 496 R HN 0.403 8.541 8.270 -0.219 0.000 0.513 497 T N -2.103 112.376 114.554 -0.124 0.000 2.894 497 T HA 0.323 nan 4.350 nan 0.000 0.309 497 T C -1.401 173.231 174.700 -0.113 0.000 1.208 497 T CA -0.607 61.417 62.100 -0.126 0.000 1.016 497 T CB 3.062 71.863 68.868 -0.111 0.000 1.192 497 T HN -0.778 7.347 8.240 -0.113 0.047 0.491 498 T N -1.386 113.085 114.554 -0.139 0.000 2.930 498 T HA 0.387 nan 4.350 nan 0.000 0.290 498 T C -0.529 174.110 174.700 -0.103 0.000 1.052 498 T CA -1.608 60.428 62.100 -0.107 0.000 1.017 498 T CB 2.454 71.256 68.868 -0.110 0.000 1.137 498 T HN 0.193 8.663 8.240 -0.189 -0.343 0.511 499 D N 0.097 120.453 120.400 -0.073 0.000 2.312 499 D HA -0.178 nan 4.640 nan 0.000 0.211 499 D C -0.024 176.234 176.300 -0.070 0.000 0.964 499 D CA 2.242 56.204 54.000 -0.062 0.000 0.877 499 D CB 0.091 40.866 40.800 -0.042 0.000 0.924 499 D HN 0.304 8.638 8.370 -0.060 0.000 0.515 500 E N -1.867 118.284 120.200 -0.082 0.000 2.107 500 E HA -0.085 nan 4.350 nan 0.000 0.191 500 E C 1.012 177.538 176.600 -0.123 0.000 0.982 500 E CA 0.130 56.481 56.400 -0.081 0.000 0.809 500 E CB -0.078 29.580 29.700 -0.070 0.000 0.756 500 E HN -0.215 8.062 8.360 -0.085 0.032 0.459 501 G N -0.767 107.913 108.800 -0.199 0.000 2.141 501 G HA2 -0.298 nan 3.960 nan 0.000 0.242 501 G HA3 -0.298 nan 3.960 nan 0.000 0.242 501 G C -0.009 174.576 174.900 -0.526 0.000 0.982 501 G CA 0.400 45.312 45.100 -0.313 0.000 0.662 501 G HN -0.331 7.842 8.290 -0.195 0.000 0.527 502 T N 0.580 114.900 114.554 -0.389 0.000 2.897 502 T HA 0.009 nan 4.350 nan 0.000 0.294 502 T C 0.238 174.659 174.700 -0.465 0.000 1.004 502 T CA 0.931 62.819 62.100 -0.352 0.000 1.106 502 T CB 0.864 69.658 68.868 -0.123 0.000 0.949 502 T HN -0.768 7.284 8.240 -0.285 0.016 0.520 503 W N 5.404 126.724 121.300 0.034 0.000 2.226 503 W HA 0.088 nan 4.660 nan 0.000 0.379 503 W C 0.305 176.924 176.519 0.166 0.000 0.923 503 W CA -0.528 56.873 57.345 0.094 0.000 1.524 503 W CB -1.047 28.420 29.460 0.012 0.000 1.552 503 W HN 0.448 8.627 8.180 -0.003 0.000 0.337 504 V N -2.134 117.938 119.914 0.264 0.000 3.643 504 V HA 0.397 nan 4.120 nan 0.000 0.280 504 V C -0.979 175.335 176.094 0.367 0.000 1.351 504 V CA -1.213 61.270 62.300 0.304 0.000 1.073 504 V CB -0.390 31.491 31.823 0.097 0.000 0.863 504 V HN -0.248 8.018 8.190 0.128 0.000 0.436 505 A N -1.608 121.407 122.820 0.325 0.000 2.566 505 A HA 0.811 nan 4.320 nan 0.000 0.292 505 A C -2.566 175.231 177.584 0.355 0.000 1.112 505 A CA -1.443 50.739 52.037 0.243 0.000 0.707 505 A CB 3.339 22.356 19.000 0.029 0.000 1.302 505 A HN -0.373 8.008 8.150 0.386 0.000 0.409 506 G N -2.967 105.943 108.800 0.182 0.000 2.660 506 G HA2 0.623 nan 3.960 nan 0.000 0.290 506 G HA3 0.623 nan 3.960 nan 0.000 0.290 506 G C -3.013 171.897 174.900 0.017 0.000 1.432 506 G CA -0.295 44.862 45.100 0.095 0.000 0.807 506 G HN -0.188 8.152 8.290 0.082 0.000 0.485 507 V N 0.070 119.981 119.914 -0.006 0.000 2.448 507 V HA 0.715 nan 4.120 nan 0.000 0.295 507 V C -1.929 174.167 176.094 0.002 0.000 1.025 507 V CA -1.592 60.701 62.300 -0.012 0.000 0.859 507 V CB 2.382 34.174 31.823 -0.051 0.000 0.988 507 V HN -0.007 8.169 8.190 -0.023 0.000 0.431 508 F N 9.109 128.995 119.950 -0.107 0.000 2.385 508 F HA 0.527 nan 4.527 nan 0.000 0.360 508 F C -2.049 173.716 175.800 -0.059 0.000 1.122 508 F CA -1.302 56.644 58.000 -0.091 0.000 1.090 508 F CB 2.040 40.980 39.000 -0.100 0.000 1.150 508 F HN 0.807 9.102 8.300 0.170 0.107 0.472 509 V N 8.060 127.686 119.914 -0.480 0.000 2.459 509 V HA 0.716 nan 4.120 nan 0.000 0.295 509 V C -2.050 173.833 176.094 -0.351 0.000 1.029 509 V CA -1.338 60.672 62.300 -0.482 0.000 0.874 509 V CB 0.718 31.956 31.823 -0.974 0.000 0.985 509 V HN 0.664 8.376 8.190 -0.795 0.000 0.438 510 Y N 1.373 121.534 120.300 -0.232 0.000 2.705 510 Y HA 0.751 nan 4.550 nan 0.000 0.332 510 Y C -1.169 174.716 175.900 -0.024 0.000 1.221 510 Y CA -2.335 55.710 58.100 -0.092 0.000 1.059 510 Y CB 2.100 40.583 38.460 0.038 0.000 1.298 510 Y HN 0.421 8.452 8.280 -0.414 0.000 0.459 511 G N 0.123 108.972 108.800 0.081 0.000 2.632 511 G HA2 -0.447 nan 3.960 nan 0.000 0.224 511 G HA3 -0.447 nan 3.960 nan 0.000 0.224 511 G C -0.802 174.096 174.900 -0.003 0.000 1.341 511 G CA -0.264 44.841 45.100 0.009 0.000 0.880 511 G HN -0.310 8.105 8.290 0.209 0.000 0.566 512 G N -0.077 108.718 108.800 -0.009 0.000 2.527 512 G HA2 -0.331 nan 3.960 nan 0.000 0.268 512 G HA3 -0.331 nan 3.960 nan 0.000 0.268 512 G C -1.249 173.671 174.900 0.032 0.000 1.175 512 G CA -0.087 45.019 45.100 0.010 0.000 0.962 512 G HN -0.304 7.978 8.290 -0.014 0.000 0.560 513 S N 1.263 116.991 115.700 0.046 0.000 2.740 513 S HA 0.442 nan 4.470 nan 0.000 0.300 513 S C 0.888 175.523 174.600 0.059 0.000 1.147 513 S CA -1.607 56.620 58.200 0.046 0.000 0.871 513 S CB 3.120 66.342 63.200 0.038 0.000 1.173 513 S HN 0.146 8.489 8.310 0.055 0.000 0.510 514 K N 1.861 122.289 120.400 0.047 0.000 2.002 514 K HA -0.323 nan 4.320 nan 0.000 0.209 514 K C 1.761 178.413 176.600 0.086 0.000 1.048 514 K CA 3.737 60.055 56.287 0.052 0.000 0.930 514 K CB -0.512 31.995 32.500 0.011 0.000 0.714 514 K HN 0.553 8.823 8.250 0.033 0.000 0.438 515 T N 1.268 115.857 114.554 0.059 0.000 2.536 515 T HA -0.302 nan 4.350 nan 0.000 0.263 515 T C 2.502 177.287 174.700 0.141 0.000 1.115 515 T CA 4.156 66.305 62.100 0.082 0.000 1.180 515 T CB -0.727 68.166 68.868 0.040 0.000 0.864 515 T HN 0.012 8.269 8.240 0.029 0.000 0.419 516 S N 1.979 117.744 115.700 0.109 0.000 2.383 516 S HA -0.359 nan 4.470 nan 0.000 0.229 516 S C 1.912 176.594 174.600 0.136 0.000 1.030 516 S CA 3.658 61.925 58.200 0.111 0.000 1.002 516 S CB -0.490 62.755 63.200 0.075 0.000 0.829 516 S HN -0.492 7.867 8.310 0.082 0.000 0.467 517 L N 2.246 123.561 121.223 0.153 0.000 2.083 517 L HA -0.288 nan 4.340 nan 0.000 0.209 517 L C 1.623 178.611 176.870 0.196 0.000 1.083 517 L CA 2.860 57.837 54.840 0.229 0.000 0.752 517 L CB -0.638 41.549 42.059 0.214 0.000 0.899 517 L HN -0.623 7.685 8.230 0.130 0.000 0.433 518 Y N -0.024 120.277 120.300 0.002 0.000 2.145 518 Y HA -0.582 nan 4.550 nan 0.000 0.286 518 Y C 1.581 177.412 175.900 -0.116 0.000 1.145 518 Y CA 4.252 62.290 58.100 -0.102 0.000 1.148 518 Y CB -0.060 38.366 38.460 -0.058 0.000 0.981 518 Y HN 0.483 8.818 8.280 0.257 0.099 0.507 519 N N -0.639 118.141 118.700 0.135 0.000 2.120 519 N HA -0.386 nan 4.740 nan 0.000 0.188 519 N C 2.379 177.875 175.510 -0.025 0.000 1.024 519 N CA 3.178 56.291 53.050 0.106 0.000 0.852 519 N CB -0.449 38.169 38.487 0.218 0.000 1.003 519 N HN -0.201 8.260 8.380 0.250 0.069 0.424 520 L N 0.258 121.487 121.223 0.010 0.000 2.083 520 L HA -0.340 nan 4.340 nan 0.000 0.209 520 L C 1.363 178.168 176.870 -0.108 0.000 1.083 520 L CA 3.157 58.015 54.840 0.031 0.000 0.752 520 L CB -0.230 41.930 42.059 0.167 0.000 0.899 520 L HN 0.159 8.431 8.230 0.069 0.000 0.433 521 R N -1.131 119.130 120.500 -0.398 0.000 2.081 521 R HA -0.410 nan 4.340 nan 0.000 0.235 521 R C 2.334 178.284 176.300 -0.583 0.000 1.131 521 R CA 3.658 59.252 56.100 -0.844 0.000 0.960 521 R CB -0.371 29.160 30.300 -1.281 0.000 0.856 521 R HN -0.408 7.658 8.270 -0.339 0.000 0.436 522 R N -2.827 117.299 120.500 -0.623 0.000 2.073 522 R HA -0.155 nan 4.340 nan 0.000 0.229 522 R C 2.396 178.487 176.300 -0.348 0.000 1.120 522 R CA 1.949 57.664 56.100 -0.642 0.000 0.967 522 R CB -0.655 28.982 30.300 -1.106 0.000 0.862 522 R HN -0.418 7.444 8.270 -0.661 0.012 0.436 523 G N -0.844 107.838 108.800 -0.198 0.000 2.421 523 G HA2 -0.298 nan 3.960 nan 0.000 0.216 523 G HA3 -0.298 nan 3.960 nan 0.000 0.216 523 G C 1.145 176.017 174.900 -0.047 0.000 1.171 523 G CA 2.286 47.355 45.100 -0.053 0.000 0.775 523 G HN 0.027 8.195 8.290 -0.204 0.000 0.543 524 T N 4.716 119.237 114.554 -0.055 0.000 2.803 524 T HA -0.351 nan 4.350 nan 0.000 0.269 524 T C 2.120 176.811 174.700 -0.015 0.000 1.052 524 T CA 4.908 67.006 62.100 -0.003 0.000 1.136 524 T CB -0.596 68.297 68.868 0.041 0.000 0.864 524 T HN 0.209 8.399 8.240 -0.085 0.000 0.467 525 A N 1.971 124.737 122.820 -0.090 0.000 1.898 525 A HA -0.083 nan 4.320 nan 0.000 0.216 525 A C 1.264 178.824 177.584 -0.041 0.000 1.181 525 A CA 2.803 54.791 52.037 -0.082 0.000 0.620 525 A CB -0.693 18.205 19.000 -0.170 0.000 0.819 525 A HN -0.489 7.548 8.150 -0.162 0.016 0.442 526 L N -2.081 119.114 121.223 -0.046 0.000 2.072 526 L HA -0.189 nan 4.340 nan 0.000 0.205 526 L C 2.031 178.913 176.870 0.020 0.000 1.079 526 L CA 2.248 57.082 54.840 -0.010 0.000 0.752 526 L CB -0.188 41.872 42.059 0.002 0.000 0.906 526 L HN -0.707 7.477 8.230 -0.078 0.000 0.436 527 A N -1.967 120.873 122.820 0.033 0.000 1.930 527 A HA -0.180 nan 4.320 nan 0.000 0.217 527 A C 0.319 177.957 177.584 0.091 0.000 1.175 527 A CA 2.573 54.647 52.037 0.062 0.000 0.627 527 A CB 0.476 19.519 19.000 0.071 0.000 0.815 527 A HN -0.142 8.019 8.150 0.018 0.000 0.443 528 I N -2.539 118.093 120.570 0.104 0.000 2.464 528 I HA 0.253 nan 4.170 nan 0.000 0.277 528 I C -2.385 173.803 176.117 0.118 0.000 1.040 528 I CA -3.370 58.023 61.300 0.155 0.000 1.153 528 I CB 0.826 38.980 38.000 0.257 0.000 1.274 528 I HN -0.494 7.762 8.210 0.078 0.000 0.469 529 P HA -0.141 nan 4.420 nan 0.000 0.220 529 P C 0.209 177.576 177.300 0.110 0.000 1.148 529 P CA 1.597 64.741 63.100 0.073 0.000 0.803 529 P CB 0.123 31.851 31.700 0.047 0.000 0.782 530 Q N -5.287 114.595 119.800 0.137 0.000 2.329 530 Q HA 0.010 nan 4.340 nan 0.000 0.208 530 Q C -1.431 174.771 176.000 0.336 0.000 0.934 530 Q CA -0.120 55.795 55.803 0.186 0.000 0.951 530 Q CB -1.380 27.414 28.738 0.094 0.000 1.017 530 Q HN 0.329 8.619 8.270 0.129 0.057 0.490 531 C N -6.953 112.527 119.300 0.299 0.000 2.913 531 C HA 0.680 nan 4.460 nan 0.000 0.322 531 C C -1.266 173.823 174.990 0.166 0.000 1.292 531 C CA -3.143 56.083 59.018 0.348 0.000 1.649 531 C CB 3.548 31.462 27.740 0.289 0.000 2.139 531 C HN -0.979 7.305 8.230 0.208 0.070 0.475 532 R N -1.298 119.243 120.500 0.069 0.000 2.750 532 R HA 0.479 nan 4.340 nan 0.000 0.281 532 R C -2.261 174.103 176.300 0.107 0.000 0.972 532 R CA -2.354 53.708 56.100 -0.063 0.000 0.912 532 R CB 2.894 32.940 30.300 -0.424 0.000 1.187 532 R HN 0.179 8.561 8.270 0.187 0.000 0.464 533 L N 0.345 121.600 121.223 0.052 0.000 2.362 533 L HA 0.657 nan 4.340 nan 0.000 0.271 533 L C -0.288 176.628 176.870 0.076 0.000 1.002 533 L CA -1.105 53.782 54.840 0.078 0.000 0.818 533 L CB 2.917 44.933 42.059 -0.071 0.000 1.298 533 L HN 0.153 8.369 8.230 -0.023 0.000 0.420 534 T N 0.587 115.231 114.554 0.149 0.000 2.899 534 T HA 0.340 nan 4.350 nan 0.000 0.295 534 T C -1.100 173.593 174.700 -0.011 0.000 1.033 534 T CA -2.374 59.791 62.100 0.108 0.000 1.084 534 T CB -0.679 68.291 68.868 0.170 0.000 0.979 534 T HN 0.626 8.984 8.240 0.196 0.000 0.532 535 P HA -0.151 nan 4.420 nan 0.000 0.271 535 P C -1.047 176.181 177.300 -0.120 0.000 1.228 535 P CA -0.150 62.902 63.100 -0.081 0.000 0.797 535 P CB 0.370 32.036 31.700 -0.058 0.000 0.914 536 L N -1.169 119.988 121.223 -0.110 0.000 2.439 536 L HA -0.026 nan 4.340 nan 0.000 0.269 536 L C -0.254 176.469 176.870 -0.244 0.000 1.179 536 L CA 0.317 55.065 54.840 -0.153 0.000 0.828 536 L CB 0.359 42.395 42.059 -0.037 0.000 1.106 536 L HN -0.015 8.175 8.230 -0.067 0.000 0.467 537 S N 0.862 116.289 115.700 -0.455 0.000 2.840 537 S HA 0.317 nan 4.470 nan 0.000 0.307 537 S C -2.019 172.490 174.600 -0.152 0.000 1.180 537 S CA -1.381 56.634 58.200 -0.307 0.000 0.846 537 S CB 1.458 64.452 63.200 -0.344 0.000 1.233 537 S HN 0.242 8.150 8.310 -0.669 0.000 0.548 538 R N -1.155 119.379 120.500 0.057 0.000 2.711 538 R HA 0.679 nan 4.340 nan 0.000 0.284 538 R C -1.256 175.171 176.300 0.212 0.000 0.968 538 R CA -1.676 54.485 56.100 0.102 0.000 0.924 538 R CB 1.286 31.605 30.300 0.032 0.000 1.162 538 R HN 0.141 8.466 8.270 0.092 0.000 0.465 539 L N 2.491 123.801 121.223 0.145 0.000 2.334 539 L HA 0.464 nan 4.340 nan 0.000 0.277 539 L C -1.719 175.095 176.870 -0.092 0.000 1.075 539 L CA -3.352 51.529 54.840 0.068 0.000 0.804 539 L CB 1.865 43.961 42.059 0.062 0.000 1.174 539 L HN 0.432 8.718 8.230 0.093 0.000 0.438 540 P HA 0.299 nan 4.420 nan 0.000 0.276 540 P C -1.325 175.866 177.300 -0.181 0.000 1.261 540 P CA -0.613 62.406 63.100 -0.134 0.000 0.800 540 P CB 0.881 32.563 31.700 -0.031 0.000 1.066 541 F N -0.692 119.265 119.950 0.012 0.000 2.450 541 F HA 0.014 nan 4.527 nan 0.000 0.339 541 F C 1.398 177.193 175.800 -0.009 0.000 1.146 541 F CA 1.202 59.206 58.000 0.007 0.000 1.267 541 F CB 0.419 39.425 39.000 0.010 0.000 1.178 541 F HN -0.245 8.106 8.300 0.085 0.000 0.585 542 G N 1.485 110.409 108.800 0.208 0.000 3.411 542 G HA2 0.034 nan 3.960 nan 0.000 0.186 542 G HA3 0.034 nan 3.960 nan 0.000 0.186 542 G C -1.450 173.498 174.900 0.081 0.000 1.766 542 G CA 0.073 45.229 45.100 0.094 0.000 0.971 542 G HN -0.053 8.396 8.290 0.265 0.000 0.590 543 M N 0.997 120.626 119.600 0.049 0.000 2.129 543 M HA 0.153 nan 4.480 nan 0.000 0.348 543 M C -1.172 175.136 176.300 0.014 0.000 1.116 543 M CA -1.607 53.707 55.300 0.023 0.000 1.022 543 M CB 1.886 34.492 32.600 0.010 0.000 1.599 543 M HN -0.317 8.003 8.290 0.050 0.000 0.449 544 A N 7.516 130.332 122.820 -0.007 0.000 2.454 544 A HA 0.214 nan 4.320 nan 0.000 0.260 544 A C -2.041 175.532 177.584 -0.017 0.000 1.106 544 A CA -1.276 50.745 52.037 -0.027 0.000 0.780 544 A CB -0.733 18.235 19.000 -0.052 0.000 1.044 544 A HN 0.460 8.883 8.150 -0.009 -0.278 0.498 545 P HA 0.011 nan 4.420 nan 0.000 0.275 545 P C -0.475 176.818 177.300 -0.012 0.000 1.228 545 P CA 0.143 63.238 63.100 -0.009 0.000 0.786 545 P CB 0.659 32.356 31.700 -0.004 0.000 0.927 546 G N 2.501 111.295 108.800 -0.010 0.000 2.559 546 G HA2 -0.254 nan 3.960 nan 0.000 0.282 546 G HA3 -0.254 nan 3.960 nan 0.000 0.282 546 G C -2.028 172.865 174.900 -0.012 0.000 1.177 546 G CA -0.217 44.877 45.100 -0.010 0.000 0.960 546 G HN 0.301 8.586 8.290 -0.008 0.000 0.540 547 P HA 0.528 nan 4.420 nan 0.000 0.348 547 P C 0.911 178.200 177.300 -0.019 0.000 1.208 547 P CA 1.159 64.251 63.100 -0.015 0.000 0.780 547 P CB 0.997 32.690 31.700 -0.013 0.000 1.684 548 G N -0.289 108.500 108.800 -0.017 0.000 3.023 548 G HA2 -0.286 nan 3.960 nan 0.000 0.311 548 G HA3 -0.286 nan 3.960 nan 0.000 0.311 548 G C -1.298 173.587 174.900 -0.025 0.000 1.098 548 G CA 0.676 45.765 45.100 -0.019 0.000 1.027 548 G HN 0.446 8.727 8.290 -0.014 0.000 0.991 549 P HA 0.022 nan 4.420 nan 0.000 0.263 549 P C -1.687 175.583 177.300 -0.050 0.000 1.345 549 P CA 0.110 63.183 63.100 -0.045 0.000 1.119 549 P CB -0.362 31.304 31.700 -0.056 0.000 1.363 550 Q N 4.730 124.507 119.800 -0.037 0.000 2.325 550 Q HA 0.202 nan 4.340 nan 0.000 0.262 550 Q C -0.718 175.265 176.000 -0.029 0.000 0.968 550 Q CA -2.642 53.142 55.803 -0.033 0.000 0.877 550 Q CB 0.857 29.585 28.738 -0.017 0.000 1.253 550 Q HN -0.040 8.213 8.270 -0.029 0.000 0.448 551 P HA -0.132 nan 4.420 nan 0.000 0.216 551 P C -0.855 176.460 177.300 0.025 0.000 1.150 551 P CA -0.141 62.941 63.100 -0.031 0.000 0.843 551 P CB 0.602 32.288 31.700 -0.024 0.000 0.787 552 G N -2.220 106.603 108.800 0.039 0.000 3.233 552 G HA2 -0.182 nan 3.960 nan 0.000 0.686 552 G HA3 -0.182 nan 3.960 nan 0.000 0.686 552 G C -1.907 173.032 174.900 0.065 0.000 1.153 552 G CA -0.937 44.191 45.100 0.046 0.000 0.853 552 G HN -0.487 7.822 8.290 0.032 0.000 0.582 553 P HA -0.157 nan 4.420 nan 0.000 0.217 553 P C -0.272 177.059 177.300 0.051 0.000 1.148 553 P CA 2.086 65.211 63.100 0.042 0.000 0.834 553 P CB 0.210 31.927 31.700 0.028 0.000 0.783 554 L N -5.740 115.518 121.223 0.058 0.000 2.616 554 L HA 0.143 nan 4.340 nan 0.000 0.229 554 L C 0.288 177.204 176.870 0.077 0.000 1.110 554 L CA -0.604 54.271 54.840 0.057 0.000 0.884 554 L CB 0.239 42.326 42.059 0.047 0.000 1.115 554 L HN -0.464 7.754 8.230 0.057 0.046 0.481 555 R N 1.163 121.736 120.500 0.122 0.000 2.490 555 R HA -0.049 nan 4.340 nan 0.000 0.280 555 R C -1.157 175.218 176.300 0.125 0.000 1.077 555 R CA 0.073 56.277 56.100 0.173 0.000 1.065 555 R CB 1.121 31.586 30.300 0.276 0.000 1.003 555 R HN -0.814 7.537 8.270 0.134 0.000 0.470 556 E N 1.620 121.850 120.200 0.049 0.000 2.227 556 E HA 0.545 nan 4.350 nan 0.000 0.268 556 E C -1.164 175.263 176.600 -0.288 0.000 0.907 556 E CA -1.963 54.361 56.400 -0.127 0.000 0.786 556 E CB 2.686 32.359 29.700 -0.045 0.000 1.191 556 E HN -0.039 8.376 8.360 0.092 0.000 0.411 557 S N 0.602 115.967 115.700 -0.559 0.000 2.671 557 S HA 0.064 nan 4.470 nan 0.000 0.272 557 S C 0.378 174.850 174.600 -0.213 0.000 1.174 557 S CA -0.414 57.385 58.200 -0.669 0.000 1.004 557 S CB 1.726 64.437 63.200 -0.815 0.000 1.077 557 S HN 0.665 8.720 8.310 -0.426 0.000 0.553 558 I N -1.231 119.275 120.570 -0.107 0.000 3.883 558 I HA 0.001 nan 4.170 nan 0.000 0.326 558 I C -1.265 174.848 176.117 -0.006 0.000 1.283 558 I CA -1.144 60.142 61.300 -0.023 0.000 1.161 558 I CB 0.416 38.429 38.000 0.021 0.000 1.012 558 I HN 0.058 8.202 8.210 -0.109 0.000 0.421 559 V N 2.451 122.356 119.914 -0.016 0.000 2.461 559 V HA 0.028 nan 4.120 nan 0.000 0.275 559 V C -0.850 175.290 176.094 0.077 0.000 1.047 559 V CA 0.115 62.441 62.300 0.043 0.000 0.955 559 V CB -0.253 31.605 31.823 0.058 0.000 0.988 559 V HN -0.405 7.657 8.190 -0.075 0.083 0.471 560 C N 5.675 125.029 119.300 0.090 0.000 2.328 560 C HA 0.893 nan 4.460 nan 0.000 0.378 560 C C -1.319 173.758 174.990 0.146 0.000 1.249 560 C CA -1.653 57.416 59.018 0.085 0.000 2.204 560 C CB 1.235 28.997 27.740 0.037 0.000 2.218 560 C HN 0.541 8.819 8.230 0.080 0.000 0.564 561 Y N -3.007 117.291 120.300 -0.004 0.000 2.744 561 Y HA 0.945 nan 4.550 nan 0.000 0.330 561 Y C -3.172 172.681 175.900 -0.078 0.000 1.263 561 Y CA -2.257 55.746 58.100 -0.162 0.000 1.065 561 Y CB 2.709 40.939 38.460 -0.384 0.000 1.306 561 Y HN 0.409 8.547 8.280 -0.235 0.000 0.459 562 F N -6.533 113.257 119.950 -0.266 0.000 2.741 562 F HA 0.714 nan 4.527 nan 0.000 0.313 562 F C -2.554 173.159 175.800 -0.145 0.000 1.153 562 F CA -1.599 56.245 58.000 -0.261 0.000 0.931 562 F CB 3.222 42.104 39.000 -0.198 0.000 1.335 562 F HN 0.218 8.217 8.300 -0.501 0.000 0.460 563 M N -2.241 117.441 119.600 0.137 0.000 2.530 563 M HA 0.750 nan 4.480 nan 0.000 0.307 563 M C -1.828 174.511 176.300 0.065 0.000 1.161 563 M CA -1.037 54.250 55.300 -0.021 0.000 0.903 563 M CB 4.268 36.811 32.600 -0.095 0.000 1.711 563 M HN 0.351 8.795 8.290 0.256 0.000 0.451 564 V N 0.575 120.468 119.914 -0.035 0.000 2.409 564 V HA 0.677 nan 4.120 nan 0.000 0.291 564 V C -1.190 174.850 176.094 -0.089 0.000 1.020 564 V CA -0.887 61.444 62.300 0.053 0.000 0.848 564 V CB 0.938 32.824 31.823 0.106 0.000 0.990 564 V HN 0.082 8.210 8.190 -0.104 0.000 0.430 565 F N 7.304 127.356 119.950 0.171 0.000 2.399 565 F HA 0.804 nan 4.527 nan 0.000 0.334 565 F C -0.763 175.311 175.800 0.456 0.000 1.097 565 F CA -0.725 57.435 58.000 0.267 0.000 1.076 565 F CB 2.294 41.297 39.000 0.005 0.000 1.162 565 F HN 0.841 9.215 8.300 0.302 0.107 0.495 566 L N -1.032 120.610 121.223 0.698 0.000 2.424 566 L HA 0.379 nan 4.340 nan 0.000 0.258 566 L C -0.499 176.553 176.870 0.304 0.000 0.995 566 L CA -0.797 54.354 54.840 0.519 0.000 0.821 566 L CB 3.549 45.804 42.059 0.326 0.000 1.383 566 L HN 0.821 9.472 8.230 0.701 0.000 0.410 567 Q N -1.204 118.622 119.800 0.044 0.000 2.424 567 Q HA -0.091 nan 4.340 nan 0.000 0.204 567 Q C -0.792 175.123 176.000 -0.142 0.000 0.933 567 Q CA 1.748 57.427 55.803 -0.207 0.000 0.929 567 Q CB 0.837 29.372 28.738 -0.338 0.000 1.037 567 Q HN 0.729 9.071 8.270 0.120 0.000 0.511 568 T N -7.560 106.965 114.554 -0.048 0.000 2.909 568 T HA 0.383 nan 4.350 nan 0.000 0.299 568 T C 0.033 174.704 174.700 -0.049 0.000 1.073 568 T CA -1.950 60.108 62.100 -0.070 0.000 0.999 568 T CB 2.613 71.511 68.868 0.050 0.000 1.098 568 T HN -0.634 7.604 8.240 0.066 0.042 0.477 569 H N 2.845 121.977 119.070 0.104 0.000 2.428 569 H HA -0.112 nan 4.556 nan 0.000 0.296 569 H C 2.108 177.483 175.328 0.079 0.000 1.062 569 H CA 3.164 59.261 56.048 0.081 0.000 1.350 569 H CB 0.018 29.811 29.762 0.052 0.000 1.403 569 H HN 0.486 8.729 8.280 -0.061 0.000 0.533 570 I N -0.438 120.250 120.570 0.197 0.000 2.353 570 I HA -0.384 nan 4.170 nan 0.000 0.248 570 I C 0.319 176.550 176.117 0.190 0.000 1.119 570 I CA 2.368 63.763 61.300 0.159 0.000 1.417 570 I CB -0.114 37.969 38.000 0.139 0.000 1.078 570 I HN -0.265 8.061 8.210 0.193 0.000 0.421 571 F N 0.752 120.734 119.950 0.054 0.000 2.325 571 F HA -0.311 nan 4.527 nan 0.000 0.299 571 F C 0.544 176.381 175.800 0.061 0.000 1.090 571 F CA 1.856 59.888 58.000 0.053 0.000 1.392 571 F CB -0.273 38.758 39.000 0.050 0.000 1.053 571 F HN -0.758 7.738 8.300 0.328 0.000 0.521 572 A N -0.844 121.949 122.820 -0.045 0.000 1.972 572 A HA -0.360 nan 4.320 nan 0.000 0.219 572 A C 1.956 179.484 177.584 -0.093 0.000 1.169 572 A CA 3.323 55.299 52.037 -0.101 0.000 0.635 572 A CB -1.162 17.852 19.000 0.023 0.000 0.810 572 A HN -0.429 7.784 8.150 0.105 0.000 0.446 573 E N -0.992 119.193 120.200 -0.026 0.000 2.051 573 E HA -0.289 nan 4.350 nan 0.000 0.192 573 E C 2.342 178.915 176.600 -0.044 0.000 0.991 573 E CA 3.158 59.549 56.400 -0.015 0.000 0.799 573 E CB -0.010 29.706 29.700 0.026 0.000 0.748 573 E HN -0.516 7.760 8.360 0.027 0.100 0.449 574 V N 0.457 120.341 119.914 -0.049 0.000 2.307 574 V HA -0.319 nan 4.120 nan 0.000 0.245 574 V C 2.026 178.030 176.094 -0.151 0.000 1.045 574 V CA 4.412 66.681 62.300 -0.051 0.000 1.024 574 V CB -0.601 31.262 31.823 0.067 0.000 0.651 574 V HN -0.192 7.989 8.190 -0.016 0.000 0.449 575 L N -1.019 119.997 121.223 -0.345 0.000 2.056 575 L HA -0.307 nan 4.340 nan 0.000 0.207 575 L C 1.361 178.139 176.870 -0.154 0.000 1.078 575 L CA 3.582 58.244 54.840 -0.297 0.000 0.749 575 L CB -0.497 41.285 42.059 -0.462 0.000 0.901 575 L HN 0.183 8.100 8.230 -0.523 0.000 0.433 576 K N -0.621 119.705 120.400 -0.124 0.000 2.044 576 K HA -0.470 nan 4.320 nan 0.000 0.210 576 K C 2.079 178.644 176.600 -0.058 0.000 1.049 576 K CA 3.396 59.637 56.287 -0.075 0.000 0.927 576 K CB -0.825 31.642 32.500 -0.056 0.000 0.713 576 K HN -0.125 8.039 8.250 -0.142 0.000 0.443 577 D N -1.074 119.295 120.400 -0.052 0.000 2.117 577 D HA -0.222 nan 4.640 nan 0.000 0.198 577 D C 2.167 178.449 176.300 -0.030 0.000 0.982 577 D CA 3.210 57.190 54.000 -0.035 0.000 0.828 577 D CB -0.301 40.484 40.800 -0.025 0.000 0.967 577 D HN -0.516 7.819 8.370 -0.059 0.000 0.464 578 A N 0.051 122.850 122.820 -0.034 0.000 1.933 578 A HA -0.229 nan 4.320 nan 0.000 0.218 578 A C 2.209 179.782 177.584 -0.017 0.000 1.175 578 A CA 3.143 55.169 52.037 -0.018 0.000 0.628 578 A CB -0.604 18.388 19.000 -0.013 0.000 0.814 578 A HN 0.218 8.338 8.150 -0.051 0.000 0.444 579 I N -2.181 118.372 120.570 -0.029 0.000 2.353 579 I HA -0.584 nan 4.170 nan 0.000 0.248 579 I C 1.880 177.980 176.117 -0.029 0.000 1.119 579 I CA 4.021 65.306 61.300 -0.024 0.000 1.417 579 I CB -0.166 37.811 38.000 -0.038 0.000 1.078 579 I HN -0.116 8.067 8.210 -0.044 0.000 0.421 580 K N 0.360 120.738 120.400 -0.036 0.000 2.002 580 K HA -0.422 nan 4.320 nan 0.000 0.209 580 K C 2.353 178.938 176.600 -0.024 0.000 1.048 580 K CA 3.981 60.246 56.287 -0.037 0.000 0.930 580 K CB -0.242 32.237 32.500 -0.035 0.000 0.714 580 K HN -0.426 7.801 8.250 -0.039 0.000 0.438 581 D N -0.568 119.821 120.400 -0.017 0.000 2.092 581 D HA -0.294 nan 4.640 nan 0.000 0.193 581 D C 2.355 178.652 176.300 -0.005 0.000 0.994 581 D CA 2.973 56.967 54.000 -0.010 0.000 0.828 581 D CB -0.219 40.577 40.800 -0.006 0.000 0.963 581 D HN -0.428 7.931 8.370 -0.019 0.000 0.450 582 L N -1.101 120.121 121.223 -0.001 0.000 1.956 582 L HA -0.313 nan 4.340 nan 0.000 0.216 582 L C 2.220 179.092 176.870 0.003 0.000 1.073 582 L CA 3.341 58.184 54.840 0.006 0.000 0.762 582 L CB 0.248 42.315 42.059 0.013 0.000 0.889 582 L HN -0.320 7.908 8.230 -0.002 0.000 0.433 583 V N -5.305 114.607 119.914 -0.002 0.000 3.078 583 V HA -0.416 nan 4.120 nan 0.000 0.265 583 V C 1.749 177.839 176.094 -0.007 0.000 1.122 583 V CA 2.787 65.085 62.300 -0.003 0.000 1.141 583 V CB -1.140 30.675 31.823 -0.013 0.000 0.735 583 V HN -0.438 7.747 8.190 -0.007 0.000 0.498 584 M N 0.273 119.867 119.600 -0.010 0.000 2.159 584 M HA -0.227 nan 4.480 nan 0.000 0.263 584 M C 1.896 178.194 176.300 -0.004 0.000 1.063 584 M CA 3.173 58.467 55.300 -0.010 0.000 1.110 584 M CB 0.058 32.651 32.600 -0.011 0.000 1.374 584 M HN -0.456 7.675 8.290 -0.010 0.153 0.411 585 T N -4.757 109.797 114.554 -0.001 0.000 3.393 585 T HA 0.120 nan 4.350 nan 0.000 0.248 585 T C -0.306 174.396 174.700 0.004 0.000 0.992 585 T CA -0.388 61.714 62.100 0.002 0.000 0.929 585 T CB -1.655 67.215 68.868 0.004 0.000 1.065 585 T HN -0.391 7.829 8.240 0.000 0.020 0.597 586 K N 1.295 121.697 120.400 0.004 0.000 2.477 586 K HA 0.492 nan 4.320 nan 0.000 0.255 586 K C -2.700 173.903 176.600 0.006 0.000 0.952 586 K CA -2.971 53.320 56.287 0.007 0.000 0.826 586 K CB 1.971 34.478 32.500 0.010 0.000 1.331 586 K HN -0.765 7.411 8.250 0.001 0.074 0.437 587 P HA -0.015 nan 4.420 nan 0.000 0.271 587 P C -1.070 176.235 177.300 0.008 0.000 1.233 587 P CA -0.564 62.540 63.100 0.007 0.000 0.789 587 P CB 0.781 32.486 31.700 0.009 0.000 0.951 588 A N 0.282 123.106 122.820 0.007 0.000 2.483 588 A HA 0.021 nan 4.320 nan 0.000 0.238 588 A C -1.022 176.569 177.584 0.012 0.000 1.070 588 A CA -0.443 51.599 52.037 0.008 0.000 0.770 588 A CB -0.838 18.167 19.000 0.008 0.000 1.008 588 A HN 0.383 8.537 8.150 0.006 0.000 0.497 589 P HA 0.149 nan 4.420 nan 0.000 0.261 589 P C 0.690 177.997 177.300 0.011 0.000 1.268 589 P CA 0.169 63.277 63.100 0.014 0.000 0.833 589 P CB 0.827 32.538 31.700 0.019 0.000 1.231 590 T N 3.977 118.540 114.554 0.016 0.000 2.759 590 T HA -0.227 nan 4.350 nan 0.000 0.269 590 T C 1.571 176.271 174.700 -0.002 0.000 1.042 590 T CA 4.436 66.545 62.100 0.015 0.000 1.140 590 T CB -0.672 68.210 68.868 0.023 0.000 0.864 590 T HN -0.016 8.187 8.240 0.019 0.048 0.455 591 C N -0.945 118.353 119.300 -0.004 0.000 2.466 591 C HA -0.009 nan 4.460 nan 0.000 0.283 591 C C 1.004 175.978 174.990 -0.027 0.000 1.472 591 C CA 0.489 59.499 59.018 -0.014 0.000 1.765 591 C CB -2.027 25.708 27.740 -0.008 0.000 1.724 591 C HN -0.175 8.055 8.230 0.001 0.000 0.560 592 N N 0.243 118.927 118.700 -0.027 0.000 2.280 592 N HA 0.040 nan 4.740 nan 0.000 0.192 592 N C -0.399 175.061 175.510 -0.083 0.000 1.109 592 N CA 0.210 53.236 53.050 -0.041 0.000 0.855 592 N CB 0.810 39.286 38.487 -0.019 0.000 0.974 592 N HN -0.225 7.939 8.380 -0.017 0.206 0.482 593 I N 2.025 122.539 120.570 -0.093 0.000 2.587 593 I HA -0.234 nan 4.170 nan 0.000 0.284 593 I C -0.343 175.626 176.117 -0.247 0.000 1.134 593 I CA 1.504 62.709 61.300 -0.158 0.000 1.410 593 I CB -0.244 37.698 38.000 -0.097 0.000 1.392 593 I HN -0.500 7.613 8.210 -0.063 0.059 0.545 594 R N 7.468 127.684 120.500 -0.473 0.000 2.700 594 R HA 0.479 nan 4.340 nan 0.000 0.253 594 R C -2.255 173.758 176.300 -0.478 0.000 1.091 594 R CA -2.502 53.297 56.100 -0.503 0.000 1.104 594 R CB 1.634 31.485 30.300 -0.748 0.000 1.202 594 R HN 0.391 8.282 8.270 -0.632 0.000 0.532 595 V N -0.712 119.064 119.914 -0.230 0.000 2.789 595 V HA 0.421 nan 4.120 nan 0.000 0.300 595 V C -2.346 173.771 176.094 0.037 0.000 1.184 595 V CA -0.707 61.542 62.300 -0.084 0.000 0.930 595 V CB 3.251 35.007 31.823 -0.112 0.000 1.041 595 V HN 0.181 8.275 8.190 -0.160 0.000 0.430 596 T N 8.963 123.600 114.554 0.139 0.000 2.916 596 T HA 0.620 nan 4.350 nan 0.000 0.292 596 T C -1.799 172.928 174.700 0.045 0.000 1.055 596 T CA -2.065 60.085 62.100 0.084 0.000 1.009 596 T CB 3.437 72.355 68.868 0.083 0.000 1.118 596 T HN 0.200 8.574 8.240 0.222 0.000 0.497 597 V N 3.139 123.052 119.914 -0.002 0.000 2.785 597 V HA 0.602 nan 4.120 nan 0.000 0.300 597 V C -0.459 175.600 176.094 -0.058 0.000 1.062 597 V CA -0.469 61.820 62.300 -0.018 0.000 1.029 597 V CB 1.241 33.057 31.823 -0.013 0.000 1.024 597 V HN 0.294 8.479 8.190 -0.008 0.000 0.477 598 C N 2.557 121.804 119.300 -0.088 0.000 3.241 598 C HA 0.649 nan 4.460 nan 0.000 0.312 598 C C -2.180 172.664 174.990 -0.243 0.000 1.350 598 C CA -2.022 56.871 59.018 -0.209 0.000 1.415 598 C CB 3.183 30.727 27.740 -0.326 0.000 1.770 598 C HN 0.825 9.025 8.230 -0.050 0.000 0.466 599 S N -0.991 114.507 115.700 -0.336 0.000 2.549 599 S HA 0.640 nan 4.470 nan 0.000 0.280 599 S C -1.612 172.771 174.600 -0.362 0.000 1.109 599 S CA -0.675 57.417 58.200 -0.179 0.000 0.905 599 S CB 2.220 65.434 63.200 0.024 0.000 1.081 599 S HN 0.017 8.109 8.310 -0.364 0.000 0.477 600 F N 1.832 121.891 119.950 0.183 0.000 2.426 600 F HA 0.144 nan 4.527 nan 0.000 0.348 600 F C 0.716 176.599 175.800 0.139 0.000 1.124 600 F CA -0.540 57.550 58.000 0.150 0.000 1.008 600 F CB 1.609 40.724 39.000 0.192 0.000 1.139 600 F HN 0.147 8.576 8.300 0.388 0.105 0.452 601 D N 4.631 125.166 120.400 0.225 0.000 2.144 601 D HA -0.215 nan 4.640 nan 0.000 0.199 601 D C -0.024 176.372 176.300 0.160 0.000 0.984 601 D CA 2.519 56.612 54.000 0.155 0.000 0.834 601 D CB -0.174 40.684 40.800 0.096 0.000 0.955 601 D HN 0.543 9.030 8.370 0.195 0.000 0.465 602 D N -3.034 117.469 120.400 0.172 0.000 2.395 602 D HA 0.093 nan 4.640 nan 0.000 0.213 602 D C -0.559 175.822 176.300 0.135 0.000 1.110 602 D CA -0.250 53.827 54.000 0.127 0.000 0.835 602 D CB 0.285 41.142 40.800 0.095 0.000 0.965 602 D HN -0.066 8.429 8.370 0.207 0.000 0.505 603 G N -1.442 107.479 108.800 0.203 0.000 2.829 603 G HA2 -0.447 nan 3.960 nan 0.000 0.628 603 G HA3 -0.447 nan 3.960 nan 0.000 0.628 603 G C -1.438 173.512 174.900 0.085 0.000 1.412 603 G CA -0.384 44.829 45.100 0.187 0.000 0.864 603 G HN -0.828 7.436 8.290 0.271 0.189 0.544 604 V N 1.399 121.312 119.914 -0.001 0.000 2.376 604 V HA 0.092 nan 4.120 nan 0.000 0.287 604 V C -0.398 175.653 176.094 -0.071 0.000 1.015 604 V CA -0.722 61.485 62.300 -0.154 0.000 0.834 604 V CB 1.811 33.364 31.823 -0.450 0.000 1.001 604 V HN -0.084 8.165 8.190 0.098 0.000 0.428 605 D N 7.701 128.070 120.400 -0.051 0.000 2.498 605 D HA 0.006 nan 4.640 nan 0.000 0.229 605 D C -0.503 175.734 176.300 -0.105 0.000 1.188 605 D CA 0.001 53.990 54.000 -0.019 0.000 1.028 605 D CB -1.061 39.736 40.800 -0.006 0.000 1.087 605 D HN 0.285 8.624 8.370 -0.051 0.000 0.510 606 L N 4.108 125.217 121.223 -0.189 0.000 2.490 606 L HA -0.007 nan 4.340 nan 0.000 0.274 606 L C -1.101 175.664 176.870 -0.174 0.000 1.201 606 L CA -1.313 53.328 54.840 -0.331 0.000 0.869 606 L CB -0.367 41.302 42.059 -0.650 0.000 1.123 606 L HN -0.431 7.692 8.230 -0.118 0.036 0.484 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 63.043 63.100 -0.096 0.000 0.800 607 P CB 0.000 31.643 31.700 -0.094 0.000 0.726