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 2nqb_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVGLFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.297 177.300 -0.005 0.000 1.155 438 P CA 0.000 63.102 63.100 0.004 0.000 0.800 438 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 439 H N 2.149 121.168 119.070 -0.085 0.000 2.551 439 H HA 0.631 5.187 4.556 0.000 0.000 0.358 439 H C -0.630 174.602 175.328 -0.159 0.000 1.151 439 H CA 0.269 56.231 56.048 -0.143 0.000 1.374 439 H CB 1.808 31.459 29.762 -0.186 0.000 1.473 439 H HN 0.343 nan 8.280 nan 0.000 0.574 440 R N 4.093 124.204 120.500 -0.649 0.000 2.572 440 R HA 0.120 4.460 4.340 0.000 0.000 0.273 440 R C -1.601 174.466 176.300 -0.388 0.000 1.168 440 R CA -0.497 55.431 56.100 -0.287 0.000 1.021 440 R CB 0.825 31.036 30.300 -0.148 0.000 1.249 440 R HN 0.556 nan 8.270 nan 0.000 0.423 441 Y N 2.782 123.098 120.300 0.027 0.000 2.346 441 Y HA 0.270 4.820 4.550 0.000 0.000 0.330 441 Y C 1.060 176.958 175.900 -0.003 0.000 1.178 441 Y CA -0.120 58.005 58.100 0.041 0.000 1.331 441 Y CB 0.840 39.365 38.460 0.108 0.000 1.253 441 Y HN 0.248 nan 8.280 nan 0.000 0.529 442 R N 3.598 124.195 120.500 0.163 0.000 2.641 442 R HA 0.163 4.503 4.340 0.000 0.000 0.269 442 R C -2.455 173.892 176.300 0.079 0.000 1.074 442 R CA -1.770 54.378 56.100 0.080 0.000 1.133 442 R CB -0.145 30.185 30.300 0.050 0.000 1.029 442 R HN 0.366 nan 8.270 nan 0.000 0.488 443 P HA -0.089 nan 4.420 nan 0.000 0.260 443 P C 0.582 177.897 177.300 0.026 0.000 1.172 443 P CA 1.218 64.339 63.100 0.034 0.000 0.760 443 P CB 0.492 32.204 31.700 0.021 0.000 0.773 444 G N 2.360 111.171 108.800 0.018 0.000 2.308 444 G HA2 -0.298 3.662 3.960 0.000 0.000 0.221 444 G HA3 -0.298 3.662 3.960 0.000 0.000 0.221 444 G C 1.358 176.255 174.900 -0.005 0.000 1.032 444 G CA 0.440 45.543 45.100 0.005 0.000 0.623 444 G HN 0.438 nan 8.290 nan 0.000 0.506 445 T N 1.155 115.711 114.554 0.004 0.000 2.684 445 T HA -0.056 4.294 4.350 0.000 0.000 0.267 445 T C 2.452 177.091 174.700 -0.102 0.000 1.036 445 T CA 2.160 64.241 62.100 -0.031 0.000 1.148 445 T CB -0.254 68.624 68.868 0.017 0.000 0.863 445 T HN 0.385 nan 8.240 nan 0.000 0.436 446 V N 1.387 121.248 119.914 -0.088 0.000 2.591 446 V HA -0.014 4.106 4.120 0.000 0.000 0.249 446 V C 2.810 178.871 176.094 -0.055 0.000 1.053 446 V CA 1.249 63.483 62.300 -0.110 0.000 1.068 446 V CB -1.106 30.685 31.823 -0.052 0.000 0.689 446 V HN 0.496 nan 8.190 nan 0.000 0.462 447 A N -0.015 122.788 122.820 -0.028 0.000 1.902 447 A HA -0.157 4.163 4.320 0.000 0.000 0.217 447 A C 2.123 179.697 177.584 -0.018 0.000 1.181 447 A CA 1.629 53.657 52.037 -0.015 0.000 0.623 447 A CB -0.543 18.447 19.000 -0.016 0.000 0.818 447 A HN 0.395 nan 8.150 nan 0.000 0.443 448 L N -0.046 121.158 121.223 -0.030 0.000 2.083 448 L HA -0.121 4.219 4.340 0.000 0.000 0.209 448 L C 2.537 179.380 176.870 -0.044 0.000 1.083 448 L CA 2.249 57.070 54.840 -0.031 0.000 0.752 448 L CB -0.838 41.201 42.059 -0.033 0.000 0.899 448 L HN 0.597 nan 8.230 nan 0.000 0.433 449 R N -0.424 120.033 120.500 -0.071 0.000 2.092 449 R HA -0.147 4.193 4.340 0.000 0.000 0.231 449 R C 2.036 178.288 176.300 -0.080 0.000 1.119 449 R CA 1.495 57.538 56.100 -0.095 0.000 0.970 449 R CB -0.163 30.048 30.300 -0.149 0.000 0.864 449 R HN 0.425 nan 8.270 nan 0.000 0.440 450 E N 0.406 120.587 120.200 -0.031 0.000 2.072 450 E HA -0.163 4.187 4.350 0.000 0.000 0.191 450 E C 2.035 178.700 176.600 0.108 0.000 0.985 450 E CA 1.488 57.916 56.400 0.047 0.000 0.801 450 E CB -0.092 29.707 29.700 0.165 0.000 0.750 450 E HN 0.420 nan 8.360 nan 0.000 0.452 451 I N 0.916 121.524 120.570 0.065 0.000 2.163 451 I HA -0.303 3.867 4.170 0.000 0.000 0.243 451 I C 2.492 178.626 176.117 0.028 0.000 1.085 451 I CA 1.217 62.554 61.300 0.061 0.000 1.347 451 I CB -0.238 37.773 38.000 0.017 0.000 1.044 451 I HN 0.052 nan 8.210 nan 0.000 0.408 452 R N 0.161 120.649 120.500 -0.020 0.000 2.096 452 R HA -0.168 4.172 4.340 0.000 0.000 0.235 452 R C 2.434 178.686 176.300 -0.079 0.000 1.127 452 R CA 1.202 57.277 56.100 -0.042 0.000 0.968 452 R CB -0.416 29.852 30.300 -0.054 0.000 0.861 452 R HN 0.366 nan 8.270 nan 0.000 0.440 453 R N 0.327 120.735 120.500 -0.154 0.000 2.066 453 R HA -0.152 4.188 4.340 0.000 0.000 0.232 453 R C 1.676 177.784 176.300 -0.321 0.000 1.131 453 R CA 1.603 57.526 56.100 -0.294 0.000 0.955 453 R CB -0.234 29.773 30.300 -0.489 0.000 0.851 453 R HN 0.257 nan 8.270 nan 0.000 0.432 454 Y N 0.441 120.722 120.300 -0.031 0.000 2.457 454 Y HA -0.018 4.532 4.550 0.000 0.000 0.292 454 Y C 2.259 178.147 175.900 -0.021 0.000 1.125 454 Y CA 0.733 58.818 58.100 -0.026 0.000 1.254 454 Y CB 0.224 38.666 38.460 -0.031 0.000 1.012 454 Y HN 0.188 nan 8.280 nan 0.000 0.555 455 Q N -0.024 119.828 119.800 0.088 0.000 2.389 455 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 455 Q C 1.662 177.675 176.000 0.022 0.000 0.944 455 Q CA 0.688 56.522 55.803 0.052 0.000 0.908 455 Q CB 0.101 28.858 28.738 0.032 0.000 1.002 455 Q HN 0.497 nan 8.270 nan 0.000 0.493 456 K N 0.596 120.994 120.400 -0.004 0.000 2.128 456 K HA 0.008 4.328 4.320 0.000 0.000 0.202 456 K C 1.231 177.826 176.600 -0.008 0.000 1.050 456 K CA 0.550 56.826 56.287 -0.017 0.000 0.966 456 K CB 0.309 32.783 32.500 -0.045 0.000 0.759 456 K HN 0.088 nan 8.250 nan 0.000 0.454 457 S N -0.038 115.660 115.700 -0.004 0.000 2.655 457 S HA 0.097 4.567 4.470 0.000 0.000 0.265 457 S C 0.850 175.473 174.600 0.038 0.000 1.240 457 S CA -0.124 58.084 58.200 0.013 0.000 0.986 457 S CB 1.393 64.602 63.200 0.014 0.000 0.985 457 S HN 0.280 nan 8.310 nan 0.000 0.562 458 T N -3.424 111.150 114.554 0.033 0.000 3.087 458 T HA 0.253 4.603 4.350 0.000 0.000 0.283 458 T C -0.263 174.452 174.700 0.026 0.000 0.956 458 T CA -0.336 61.781 62.100 0.029 0.000 0.894 458 T CB -0.460 68.418 68.868 0.015 0.000 1.160 458 T HN 0.706 nan 8.240 nan 0.000 0.532 459 E N 2.116 122.337 120.200 0.036 0.000 2.418 459 E HA 0.450 4.800 4.350 0.000 0.000 0.261 459 E C -0.183 176.428 176.600 0.018 0.000 1.070 459 E CA -0.613 55.803 56.400 0.027 0.000 0.931 459 E CB 0.222 29.944 29.700 0.037 0.000 0.954 459 E HN 0.373 nan 8.360 nan 0.000 0.439 460 L N 1.899 123.116 121.223 -0.011 0.000 2.456 460 L HA 0.012 4.352 4.340 0.000 0.000 0.272 460 L C 0.845 177.696 176.870 -0.032 0.000 1.189 460 L CA 0.007 54.821 54.840 -0.044 0.000 0.846 460 L CB 0.180 42.189 42.059 -0.082 0.000 1.111 460 L HN 0.586 nan 8.230 nan 0.000 0.475 461 L N 3.666 124.856 121.223 -0.054 0.000 2.616 461 L HA 0.296 4.636 4.340 0.000 0.000 0.229 461 L C 0.413 177.248 176.870 -0.059 0.000 1.110 461 L CA 0.076 54.876 54.840 -0.067 0.000 0.884 461 L CB 0.140 42.123 42.059 -0.126 0.000 1.115 461 L HN 0.481 nan 8.230 nan 0.000 0.481 462 I N 0.164 120.699 120.570 -0.058 0.000 2.498 462 I HA 0.244 4.414 4.170 0.000 0.000 0.301 462 I C 0.337 176.448 176.117 -0.010 0.000 0.984 462 I CA -0.666 60.622 61.300 -0.019 0.000 1.204 462 I CB 1.424 39.421 38.000 -0.004 0.000 1.362 462 I HN 0.038 nan 8.210 nan 0.000 0.471 463 R N 4.250 124.767 120.500 0.028 0.000 2.543 463 R HA 0.141 4.481 4.340 0.000 0.000 0.277 463 R C 0.823 177.162 176.300 0.065 0.000 1.074 463 R CA -0.725 55.396 56.100 0.034 0.000 1.076 463 R CB 0.770 31.092 30.300 0.036 0.000 0.993 463 R HN 0.467 nan 8.270 nan 0.000 0.459 464 K N 1.944 122.372 120.400 0.048 0.000 1.987 464 K HA -0.209 4.111 4.320 0.000 0.000 0.216 464 K C 1.891 178.553 176.600 0.103 0.000 1.051 464 K CA 1.400 57.730 56.287 0.073 0.000 0.942 464 K CB -0.600 31.924 32.500 0.041 0.000 0.722 464 K HN 0.415 nan 8.250 nan 0.000 0.444 465 L N 1.880 123.139 121.223 0.060 0.000 1.990 465 L HA -0.154 4.186 4.340 0.000 0.000 0.213 465 L C -1.023 175.871 176.870 0.039 0.000 1.072 465 L CA 2.061 56.925 54.840 0.040 0.000 0.755 465 L CB -1.605 40.468 42.059 0.023 0.000 0.889 465 L HN 0.108 nan 8.230 nan 0.000 0.432 466 P HA -0.214 nan 4.420 nan 0.000 0.215 466 P C 1.702 179.029 177.300 0.045 0.000 1.153 466 P CA 1.566 64.690 63.100 0.041 0.000 0.853 466 P CB -0.253 31.481 31.700 0.057 0.000 0.788 467 F N 0.415 120.346 119.950 -0.031 0.000 2.146 467 F HA -0.180 4.347 4.527 0.000 0.000 0.298 467 F C 2.511 178.267 175.800 -0.073 0.000 1.096 467 F CA 1.551 59.527 58.000 -0.039 0.000 1.275 467 F CB -0.735 38.248 39.000 -0.028 0.000 1.008 467 F HN -0.161 nan 8.300 nan 0.000 0.480 468 Q N 0.354 120.164 119.800 0.017 0.000 2.061 468 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 468 Q C 2.372 178.243 176.000 -0.215 0.000 0.984 468 Q CA 2.149 57.886 55.803 -0.111 0.000 0.846 468 Q CB -0.187 28.530 28.738 -0.036 0.000 0.902 468 Q HN 0.346 nan 8.270 nan 0.000 0.421 469 R N -0.318 120.096 120.500 -0.143 0.000 2.081 469 R HA -0.158 4.182 4.340 0.000 0.000 0.235 469 R C 2.350 178.539 176.300 -0.185 0.000 1.131 469 R CA 1.314 57.332 56.100 -0.136 0.000 0.960 469 R CB -0.520 29.731 30.300 -0.081 0.000 0.856 469 R HN 0.297 nan 8.270 nan 0.000 0.436 470 L N 0.772 121.852 121.223 -0.237 0.000 2.017 470 L HA -0.139 4.201 4.340 0.000 0.000 0.208 470 L C 2.153 178.829 176.870 -0.323 0.000 1.073 470 L CA 1.547 56.227 54.840 -0.267 0.000 0.745 470 L CB -0.421 41.447 42.059 -0.318 0.000 0.894 470 L HN -0.109 nan 8.230 nan 0.000 0.432 471 V N -0.008 119.616 119.914 -0.484 0.000 2.332 471 V HA -0.311 3.809 4.120 0.000 0.000 0.248 471 V C 2.743 178.637 176.094 -0.333 0.000 1.055 471 V CA 2.190 64.222 62.300 -0.447 0.000 1.038 471 V CB -0.632 30.842 31.823 -0.581 0.000 0.651 471 V HN 0.467 nan 8.190 nan 0.000 0.450 472 R N -0.334 119.947 120.500 -0.366 0.000 2.092 472 R HA -0.181 4.159 4.340 0.000 0.000 0.231 472 R C 2.393 178.643 176.300 -0.083 0.000 1.119 472 R CA 1.621 57.588 56.100 -0.222 0.000 0.970 472 R CB -0.333 29.855 30.300 -0.188 0.000 0.864 472 R HN 0.674 nan 8.270 nan 0.000 0.440 473 E N 1.288 121.419 120.200 -0.114 0.000 2.038 473 E HA -0.217 4.133 4.350 0.000 0.000 0.195 473 E C 1.937 178.481 176.600 -0.093 0.000 1.000 473 E CA 1.349 57.694 56.400 -0.091 0.000 0.803 473 E CB -0.070 29.570 29.700 -0.100 0.000 0.750 473 E HN 0.276 nan 8.360 nan 0.000 0.448 474 I N 1.182 121.695 120.570 -0.095 0.000 2.208 474 I HA -0.271 3.899 4.170 0.000 0.000 0.245 474 I C 2.641 178.728 176.117 -0.049 0.000 1.097 474 I CA 1.154 62.401 61.300 -0.089 0.000 1.363 474 I CB -0.339 37.654 38.000 -0.011 0.000 1.051 474 I HN 0.211 nan 8.210 nan 0.000 0.413 475 A N -0.018 122.872 122.820 0.116 0.000 1.972 475 A HA -0.277 4.043 4.320 0.000 0.000 0.219 475 A C 2.229 179.899 177.584 0.143 0.000 1.169 475 A CA 1.736 53.949 52.037 0.294 0.000 0.635 475 A CB -0.580 18.713 19.000 0.489 0.000 0.810 475 A HN 0.419 nan 8.150 nan 0.000 0.446 476 Q N 0.378 120.202 119.800 0.041 0.000 2.234 476 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 476 Q C 0.801 176.750 176.000 -0.085 0.000 0.980 476 Q CA 1.937 57.739 55.803 -0.002 0.000 0.869 476 Q CB -0.332 28.394 28.738 -0.020 0.000 0.912 476 Q HN 0.605 nan 8.270 nan 0.000 0.436 477 D N -1.304 118.951 120.400 -0.241 0.000 2.347 477 D HA -0.039 4.601 4.640 0.000 0.000 0.215 477 D C 0.716 176.765 176.300 -0.418 0.000 0.976 477 D CA 0.636 54.406 54.000 -0.384 0.000 0.884 477 D CB 0.024 40.482 40.800 -0.569 0.000 0.915 477 D HN 0.375 nan 8.370 nan 0.000 0.526 478 F N 0.055 120.011 119.950 0.010 0.000 2.559 478 F HA 0.251 4.778 4.527 0.000 0.000 0.286 478 F C 1.088 176.888 175.800 0.001 0.000 1.108 478 F CA -0.076 57.927 58.000 0.004 0.000 1.436 478 F CB 0.740 39.743 39.000 0.006 0.000 1.130 478 F HN -0.321 nan 8.300 nan 0.000 0.584 479 K N 0.577 121.074 120.400 0.162 0.000 2.570 479 K HA 0.225 4.545 4.320 0.000 0.000 0.256 479 K C -0.720 175.916 176.600 0.061 0.000 0.939 479 K CA -0.491 55.850 56.287 0.089 0.000 0.833 479 K CB 1.465 34.010 32.500 0.075 0.000 1.318 479 K HN 0.028 nan 8.250 nan 0.000 0.433 480 T N 0.307 114.882 114.554 0.035 0.000 2.899 480 T HA 0.244 4.594 4.350 0.000 0.000 0.284 480 T C 0.273 174.990 174.700 0.029 0.000 1.004 480 T CA 0.224 62.340 62.100 0.028 0.000 1.043 480 T CB 0.977 69.853 68.868 0.013 0.000 1.013 480 T HN 0.777 nan 8.240 nan 0.000 0.518 481 D N -0.282 120.138 120.400 0.034 0.000 2.746 481 D HA -0.146 4.494 4.640 0.000 0.000 0.236 481 D C -0.722 175.599 176.300 0.035 0.000 1.129 481 D CA 0.408 54.428 54.000 0.033 0.000 0.691 481 D CB -1.611 39.200 40.800 0.019 0.000 1.077 481 D HN 0.661 nan 8.370 nan 0.000 0.432 482 L N 0.195 121.454 121.223 0.061 0.000 2.357 482 L HA 0.543 4.883 4.340 0.000 0.000 0.273 482 L C 1.298 178.221 176.870 0.089 0.000 1.080 482 L CA -0.666 54.194 54.840 0.032 0.000 0.803 482 L CB 1.299 43.365 42.059 0.011 0.000 1.174 482 L HN -0.015 nan 8.230 nan 0.000 0.443 483 R N 1.293 121.793 120.500 0.001 0.000 2.787 483 R HA 0.628 4.968 4.340 0.000 0.000 0.271 483 R C -1.584 174.710 176.300 -0.011 0.000 0.993 483 R CA -0.623 55.526 56.100 0.082 0.000 0.993 483 R CB 1.887 32.207 30.300 0.033 0.000 1.155 483 R HN 0.259 nan 8.270 nan 0.000 0.486 484 F N 0.702 120.663 119.950 0.018 0.000 2.547 484 F HA 0.285 4.812 4.527 0.000 0.000 0.316 484 F C 0.235 176.049 175.800 0.024 0.000 1.121 484 F CA -0.723 57.291 58.000 0.023 0.000 0.911 484 F CB 2.042 41.059 39.000 0.029 0.000 1.179 484 F HN 0.236 nan 8.300 nan 0.000 0.443 485 Q N 0.975 120.868 119.800 0.155 0.000 2.421 485 Q HA 0.116 4.456 4.340 0.000 0.000 0.255 485 Q C 1.200 177.290 176.000 0.151 0.000 1.013 485 Q CA 0.382 56.252 55.803 0.112 0.000 0.895 485 Q CB 1.058 29.837 28.738 0.068 0.000 1.271 485 Q HN 0.870 nan 8.270 nan 0.000 0.460 486 S N 0.012 115.776 115.700 0.107 0.000 2.402 486 S HA -0.177 4.293 4.470 0.000 0.000 0.229 486 S C 1.828 176.485 174.600 0.094 0.000 1.021 486 S CA 1.340 59.598 58.200 0.098 0.000 0.974 486 S CB -0.263 62.977 63.200 0.066 0.000 0.800 486 S HN 0.682 nan 8.310 nan 0.000 0.484 487 S N 2.459 118.208 115.700 0.081 0.000 2.423 487 S HA 0.160 4.630 4.470 0.000 0.000 0.231 487 S C 2.047 176.703 174.600 0.094 0.000 1.014 487 S CA 0.657 58.899 58.200 0.070 0.000 0.965 487 S CB -0.840 62.390 63.200 0.051 0.000 0.785 487 S HN 0.775 nan 8.310 nan 0.000 0.495 488 A N 1.775 124.674 122.820 0.132 0.000 1.877 488 A HA 0.065 4.385 4.320 0.000 0.000 0.216 488 A C 2.396 180.111 177.584 0.217 0.000 1.186 488 A CA 1.632 53.778 52.037 0.181 0.000 0.620 488 A CB -1.128 18.020 19.000 0.247 0.000 0.822 488 A HN 0.432 nan 8.150 nan 0.000 0.443 489 V N -0.028 120.015 119.914 0.214 0.000 2.407 489 V HA -0.262 3.858 4.120 0.000 0.000 0.248 489 V C 2.645 178.838 176.094 0.165 0.000 1.055 489 V CA 1.878 64.284 62.300 0.177 0.000 1.049 489 V CB -0.670 31.213 31.823 0.100 0.000 0.662 489 V HN 0.482 nan 8.190 nan 0.000 0.455 490 M N -0.146 119.515 119.600 0.101 0.000 2.132 490 M HA -0.042 4.438 4.480 0.000 0.000 0.263 490 M C 2.433 178.752 176.300 0.032 0.000 1.065 490 M CA 2.027 57.352 55.300 0.042 0.000 1.122 490 M CB -1.513 31.105 32.600 0.031 0.000 1.365 490 M HN 0.386 nan 8.290 nan 0.000 0.411 491 A N 0.153 123.010 122.820 0.063 0.000 1.902 491 A HA -0.152 4.168 4.320 0.000 0.000 0.217 491 A C 2.179 179.803 177.584 0.067 0.000 1.181 491 A CA 1.314 53.383 52.037 0.054 0.000 0.623 491 A CB -0.837 18.201 19.000 0.063 0.000 0.818 491 A HN 0.362 nan 8.150 nan 0.000 0.443 492 L N -0.396 120.903 121.223 0.127 0.000 2.083 492 L HA -0.176 4.164 4.340 0.000 0.000 0.209 492 L C 2.564 179.527 176.870 0.154 0.000 1.083 492 L CA 2.218 57.178 54.840 0.199 0.000 0.752 492 L CB -0.832 41.412 42.059 0.308 0.000 0.899 492 L HN 0.577 nan 8.230 nan 0.000 0.433 493 Q N -1.319 118.444 119.800 -0.062 0.000 2.187 493 Q HA -0.141 4.199 4.340 0.000 0.000 0.199 493 Q C 1.937 177.765 176.000 -0.286 0.000 0.957 493 Q CA 0.813 56.263 55.803 -0.589 0.000 0.857 493 Q CB 0.258 28.499 28.738 -0.829 0.000 0.929 493 Q HN 0.464 nan 8.270 nan 0.000 0.453 494 E N 0.134 120.259 120.200 -0.124 0.000 2.072 494 E HA -0.152 4.198 4.350 0.000 0.000 0.191 494 E C 1.846 178.436 176.600 -0.017 0.000 0.985 494 E CA 1.048 57.410 56.400 -0.063 0.000 0.801 494 E CB -0.117 29.567 29.700 -0.026 0.000 0.750 494 E HN 0.384 nan 8.360 nan 0.000 0.452 495 A N 1.157 123.984 122.820 0.012 0.000 1.902 495 A HA -0.146 4.174 4.320 0.000 0.000 0.217 495 A C 2.513 180.149 177.584 0.086 0.000 1.181 495 A CA 1.781 53.847 52.037 0.049 0.000 0.623 495 A CB -0.501 18.528 19.000 0.049 0.000 0.818 495 A HN 0.157 nan 8.150 nan 0.000 0.443 496 S N -0.252 115.498 115.700 0.083 0.000 2.356 496 S HA -0.173 4.297 4.470 0.000 0.000 0.223 496 S C 1.882 176.561 174.600 0.132 0.000 1.032 496 S CA 1.553 59.840 58.200 0.146 0.000 1.005 496 S CB -0.343 62.982 63.200 0.208 0.000 0.867 496 S HN 0.686 nan 8.310 nan 0.000 0.449 497 E N 1.035 121.246 120.200 0.019 0.000 2.106 497 E HA -0.073 4.277 4.350 0.000 0.000 0.192 497 E C 2.328 178.951 176.600 0.039 0.000 0.984 497 E CA 0.915 57.322 56.400 0.012 0.000 0.806 497 E CB -0.220 29.446 29.700 -0.057 0.000 0.750 497 E HN 0.503 nan 8.360 nan 0.000 0.458 498 A N 0.764 123.612 122.820 0.048 0.000 1.930 498 A HA -0.199 4.121 4.320 0.000 0.000 0.217 498 A C 2.001 179.621 177.584 0.061 0.000 1.175 498 A CA 1.196 53.262 52.037 0.048 0.000 0.627 498 A CB -0.638 18.391 19.000 0.049 0.000 0.815 498 A HN 0.404 nan 8.150 nan 0.000 0.443 499 Y N 0.513 120.806 120.300 -0.012 0.000 2.163 499 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 499 Y C 1.887 177.753 175.900 -0.057 0.000 1.136 499 Y CA 1.806 59.891 58.100 -0.025 0.000 1.147 499 Y CB -0.338 38.111 38.460 -0.019 0.000 0.987 499 Y HN 0.193 nan 8.280 nan 0.000 0.509 500 L N -1.065 120.054 121.223 -0.172 0.000 2.093 500 L HA -0.196 4.144 4.340 0.000 0.000 0.208 500 L C 2.384 179.105 176.870 -0.247 0.000 1.085 500 L CA 1.006 55.642 54.840 -0.341 0.000 0.755 500 L CB -0.704 41.297 42.059 -0.096 0.000 0.904 500 L HN 0.137 nan 8.230 nan 0.000 0.435 501 V N 0.229 120.125 119.914 -0.029 0.000 2.295 501 V HA -0.219 3.901 4.120 0.000 0.000 0.246 501 V C 2.620 178.714 176.094 0.001 0.000 1.049 501 V CA 2.074 64.421 62.300 0.077 0.000 1.024 501 V CB -1.174 30.683 31.823 0.057 0.000 0.648 501 V HN 0.571 nan 8.190 nan 0.000 0.447 502 G N -0.397 108.349 108.800 -0.089 0.000 2.422 502 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 502 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 502 G C 1.572 176.372 174.900 -0.167 0.000 1.146 502 G CA 1.109 46.148 45.100 -0.102 0.000 0.769 502 G HN 0.438 nan 8.290 nan 0.000 0.547 503 L N -0.362 120.651 121.223 -0.350 0.000 2.056 503 L HA 0.239 4.579 4.340 0.000 0.000 0.207 503 L C 2.519 179.247 176.870 -0.237 0.000 1.078 503 L CA 1.366 55.969 54.840 -0.396 0.000 0.749 503 L CB -0.593 41.052 42.059 -0.690 0.000 0.901 503 L HN 0.263 nan 8.230 nan 0.000 0.433 504 F N -0.004 119.865 119.950 -0.135 0.000 2.216 504 F HA -0.208 4.319 4.527 0.000 0.000 0.300 504 F C 2.358 178.120 175.800 -0.062 0.000 1.085 504 F CA 1.124 59.074 58.000 -0.083 0.000 1.326 504 F CB -0.054 38.902 39.000 -0.073 0.000 1.027 504 F HN 0.217 nan 8.300 nan 0.000 0.497 505 E N 0.182 120.446 120.200 0.107 0.000 2.028 505 E HA -0.209 4.141 4.350 0.000 0.000 0.191 505 E C 1.710 178.327 176.600 0.029 0.000 0.988 505 E CA 1.424 57.856 56.400 0.054 0.000 0.799 505 E CB -0.136 29.577 29.700 0.022 0.000 0.755 505 E HN 0.322 nan 8.360 nan 0.000 0.447 506 D N -0.021 120.376 120.400 -0.005 0.000 2.144 506 D HA -0.101 4.539 4.640 0.000 0.000 0.199 506 D C 1.948 178.249 176.300 0.001 0.000 0.984 506 D CA 1.141 55.132 54.000 -0.016 0.000 0.834 506 D CB -0.407 40.365 40.800 -0.045 0.000 0.955 506 D HN 0.091 nan 8.370 nan 0.000 0.465 507 T N 0.735 115.299 114.554 0.017 0.000 2.746 507 T HA -0.163 4.187 4.350 0.000 0.000 0.267 507 T C 1.745 176.484 174.700 0.065 0.000 1.039 507 T CA 1.234 63.362 62.100 0.047 0.000 1.142 507 T CB -0.273 68.654 68.868 0.097 0.000 0.866 507 T HN 0.061 nan 8.240 nan 0.000 0.444 508 N N 0.921 119.666 118.700 0.074 0.000 2.166 508 N HA 0.009 4.749 4.740 0.000 0.000 0.186 508 N C 1.682 177.219 175.510 0.046 0.000 1.019 508 N CA 0.960 54.044 53.050 0.057 0.000 0.856 508 N CB -0.443 38.073 38.487 0.048 0.000 0.993 508 N HN 0.345 nan 8.380 nan 0.000 0.426 509 L N -0.661 120.584 121.223 0.037 0.000 2.141 509 L HA -0.162 4.178 4.340 0.000 0.000 0.209 509 L C 2.245 179.148 176.870 0.055 0.000 1.094 509 L CA 0.666 55.528 54.840 0.036 0.000 0.763 509 L CB -0.350 41.715 42.059 0.011 0.000 0.908 509 L HN 0.314 nan 8.230 nan 0.000 0.437 510 C N -0.513 118.813 119.300 0.044 0.000 2.466 510 C HA -0.038 4.422 4.460 0.000 0.000 0.278 510 C C 3.125 178.175 174.990 0.101 0.000 1.288 510 C CA 0.557 59.612 59.018 0.063 0.000 1.722 510 C CB -0.932 26.828 27.740 0.033 0.000 2.017 510 C HN 0.602 nan 8.230 nan 0.000 0.488 511 A N 0.716 123.579 122.820 0.072 0.000 1.877 511 A HA -0.107 4.213 4.320 0.000 0.000 0.216 511 A C 2.017 179.638 177.584 0.062 0.000 1.186 511 A CA 1.535 53.608 52.037 0.061 0.000 0.620 511 A CB -0.627 18.401 19.000 0.047 0.000 0.822 511 A HN 0.578 nan 8.150 nan 0.000 0.443 512 I N -1.226 119.383 120.570 0.066 0.000 2.286 512 I HA -0.273 3.897 4.170 0.000 0.000 0.248 512 I C 2.467 178.631 176.117 0.078 0.000 1.115 512 I CA 1.756 63.091 61.300 0.058 0.000 1.392 512 I CB -0.423 37.609 38.000 0.053 0.000 1.065 512 I HN 0.547 nan 8.210 nan 0.000 0.418 513 H N 1.286 120.361 119.070 0.008 0.000 2.387 513 H HA -0.064 4.492 4.556 0.000 0.000 0.299 513 H C 1.927 177.258 175.328 0.006 0.000 1.090 513 H CA 1.572 57.624 56.048 0.007 0.000 1.332 513 H CB 0.080 29.846 29.762 0.007 0.000 1.386 513 H HN 0.291 nan 8.280 nan 0.000 0.516 514 A N 0.147 122.981 122.820 0.023 0.000 2.291 514 A HA 0.138 4.458 4.320 0.000 0.000 0.220 514 A C 0.507 178.069 177.584 -0.037 0.000 1.262 514 A CA 0.337 52.353 52.037 -0.034 0.000 0.867 514 A CB -0.458 18.556 19.000 0.024 0.000 0.888 514 A HN 0.558 nan 8.150 nan 0.000 0.487 515 K N -0.967 119.411 120.400 -0.037 0.000 3.117 515 K HA -0.181 4.139 4.320 0.000 0.000 0.269 515 K C -0.138 176.457 176.600 -0.008 0.000 1.098 515 K CA 0.949 57.220 56.287 -0.026 0.000 0.785 515 K CB -1.274 31.203 32.500 -0.039 0.000 1.242 515 K HN 0.674 nan 8.250 nan 0.000 0.491 516 R N -0.426 120.077 120.500 0.005 0.000 2.919 516 R HA 0.487 4.827 4.340 0.000 0.000 0.260 516 R C 1.012 177.319 176.300 0.012 0.000 1.067 516 R CA -0.236 55.869 56.100 0.009 0.000 1.003 516 R CB 1.524 31.832 30.300 0.014 0.000 1.192 516 R HN 0.064 nan 8.270 nan 0.000 0.488 517 V N -3.338 116.581 119.914 0.009 0.000 3.398 517 V HA 0.280 4.400 4.120 0.000 0.000 0.298 517 V C -0.097 176.000 176.094 0.005 0.000 1.496 517 V CA -0.081 62.223 62.300 0.007 0.000 1.044 517 V CB 1.151 32.976 31.823 0.003 0.000 0.880 517 V HN 0.559 nan 8.190 nan 0.000 0.443 518 T N 4.576 119.135 114.554 0.008 0.000 2.770 518 T HA 0.686 5.036 4.350 0.000 0.000 0.283 518 T C -0.030 174.681 174.700 0.018 0.000 0.988 518 T CA -0.162 61.942 62.100 0.007 0.000 0.957 518 T CB 1.644 70.516 68.868 0.006 0.000 0.930 518 T HN 0.529 nan 8.240 nan 0.000 0.443 519 I N 1.454 122.037 120.570 0.021 0.000 2.575 519 I HA 0.594 4.764 4.170 0.000 0.000 0.285 519 I C -0.210 175.936 176.117 0.049 0.000 1.085 519 I CA -0.481 60.846 61.300 0.046 0.000 1.403 519 I CB 0.452 38.497 38.000 0.075 0.000 1.409 519 I HN 0.473 nan 8.210 nan 0.000 0.557 520 M N 4.820 124.452 119.600 0.053 0.000 2.691 520 M HA 0.428 4.908 4.480 0.000 0.000 0.293 520 M C -2.013 174.318 176.300 0.052 0.000 1.259 520 M CA -1.514 53.815 55.300 0.047 0.000 0.827 520 M CB 1.862 34.482 32.600 0.035 0.000 1.753 520 M HN 0.231 nan 8.290 nan 0.000 0.465 521 P HA -0.194 nan 4.420 nan 0.000 0.216 521 P C 0.662 177.981 177.300 0.031 0.000 1.150 521 P CA 1.542 64.665 63.100 0.039 0.000 0.843 521 P CB -0.119 31.601 31.700 0.033 0.000 0.787 522 K N -0.991 119.427 120.400 0.029 0.000 2.280 522 K HA -0.130 4.190 4.320 0.000 0.000 0.202 522 K C 1.214 177.830 176.600 0.028 0.000 1.047 522 K CA 1.479 57.782 56.287 0.026 0.000 0.942 522 K CB -0.648 31.867 32.500 0.026 0.000 0.739 522 K HN 0.096 nan 8.250 nan 0.000 0.457 523 D N 1.535 121.955 120.400 0.034 0.000 2.137 523 D HA -0.027 4.613 4.640 0.000 0.000 0.202 523 D C 2.077 178.390 176.300 0.021 0.000 0.970 523 D CA 0.951 54.972 54.000 0.035 0.000 0.837 523 D CB -0.083 40.747 40.800 0.050 0.000 0.981 523 D HN 0.249 nan 8.370 nan 0.000 0.475 524 I N 1.011 121.593 120.570 0.020 0.000 2.226 524 I HA -0.289 3.881 4.170 0.000 0.000 0.245 524 I C 2.429 178.538 176.117 -0.013 0.000 1.100 524 I CA 1.143 62.436 61.300 -0.012 0.000 1.374 524 I CB -0.182 37.808 38.000 -0.017 0.000 1.057 524 I HN -0.036 nan 8.210 nan 0.000 0.413 525 Q N 0.142 119.944 119.800 0.003 0.000 2.084 525 Q HA -0.232 4.109 4.340 0.000 0.000 0.202 525 Q C 2.239 178.241 176.000 0.003 0.000 0.978 525 Q CA 1.435 57.241 55.803 0.005 0.000 0.844 525 Q CB -0.233 28.512 28.738 0.011 0.000 0.898 525 Q HN 0.356 nan 8.270 nan 0.000 0.426 526 L N 0.733 121.959 121.223 0.005 0.000 1.989 526 L HA -0.169 4.171 4.340 0.000 0.000 0.211 526 L C 2.176 179.041 176.870 -0.009 0.000 1.071 526 L CA 2.262 57.102 54.840 0.001 0.000 0.749 526 L CB -0.992 41.071 42.059 0.006 0.000 0.890 526 L HN 0.164 nan 8.230 nan 0.000 0.431 527 A N -0.415 122.396 122.820 -0.015 0.000 1.917 527 A HA -0.260 4.060 4.320 0.000 0.000 0.219 527 A C 2.428 179.999 177.584 -0.022 0.000 1.182 527 A CA 2.110 54.131 52.037 -0.027 0.000 0.633 527 A CB -0.620 18.355 19.000 -0.041 0.000 0.819 527 A HN 0.548 nan 8.150 nan 0.000 0.448 528 R N -1.292 119.198 120.500 -0.015 0.000 2.092 528 R HA -0.120 4.220 4.340 0.000 0.000 0.231 528 R C 2.457 178.762 176.300 0.008 0.000 1.119 528 R CA 1.456 57.558 56.100 0.004 0.000 0.970 528 R CB -0.287 30.021 30.300 0.014 0.000 0.864 528 R HN 0.521 nan 8.270 nan 0.000 0.440 529 R N 1.678 122.181 120.500 0.004 0.000 2.073 529 R HA -0.068 4.272 4.340 0.000 0.000 0.234 529 R C 1.879 178.179 176.300 0.000 0.000 1.134 529 R CA 1.614 57.716 56.100 0.004 0.000 0.952 529 R CB -0.657 29.645 30.300 0.003 0.000 0.850 529 R HN 0.204 nan 8.270 nan 0.000 0.433 530 I N 0.187 120.753 120.570 -0.006 0.000 2.394 530 I HA -0.165 4.005 4.170 0.000 0.000 0.251 530 I C 2.226 178.340 176.117 -0.006 0.000 1.136 530 I CA 1.114 62.407 61.300 -0.011 0.000 1.425 530 I CB -0.239 37.747 38.000 -0.022 0.000 1.079 530 I HN 0.189 nan 8.210 nan 0.000 0.425 531 R N 0.712 121.211 120.500 -0.001 0.000 2.235 531 R HA -0.007 4.333 4.340 0.000 0.000 0.213 531 R C 1.424 177.733 176.300 0.014 0.000 1.059 531 R CA 0.803 56.908 56.100 0.008 0.000 0.997 531 R CB -0.070 30.241 30.300 0.019 0.000 0.884 531 R HN 0.517 nan 8.270 nan 0.000 0.462 532 G N 0.788 109.595 108.800 0.011 0.000 2.132 532 G HA2 -0.270 3.690 3.960 0.000 0.000 0.234 532 G HA3 -0.270 3.690 3.960 0.000 0.000 0.234 532 G C 0.419 175.328 174.900 0.015 0.000 0.989 532 G CA 0.364 45.470 45.100 0.011 0.000 0.676 532 G HN 0.446 nan 8.290 nan 0.000 0.522 533 E N -0.951 119.263 120.200 0.024 0.000 2.318 533 E HA 0.145 4.495 4.350 0.000 0.000 0.193 533 E C 2.348 178.961 176.600 0.021 0.000 0.998 533 E CA 0.415 56.832 56.400 0.029 0.000 0.859 533 E CB 0.297 30.033 29.700 0.060 0.000 0.812 533 E HN 0.494 nan 8.360 nan 0.000 0.492 534 R N -0.039 120.472 120.500 0.018 0.000 2.142 534 R HA 0.254 4.594 4.340 0.000 0.000 0.204 534 R C 0.161 176.467 176.300 0.010 0.000 1.059 534 R CA 0.907 57.016 56.100 0.014 0.000 1.055 534 R CB 0.671 30.979 30.300 0.013 0.000 0.976 534 R HN 0.062 nan 8.270 nan 0.000 0.483 535 A N 0.000 122.825 122.820 0.008 0.000 2.254 535 A HA 0.000 4.320 4.320 0.000 0.000 0.244 535 A CA 0.000 52.041 52.037 0.006 0.000 0.836 535 A CB 0.000 19.003 19.000 0.006 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486