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 1s32_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT 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 0.000 177.273 177.300 -0.045 0.000 1.155 438 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 438 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 439 H N 2.393 121.404 119.070 -0.098 0.000 2.683 439 H HA 0.528 5.084 4.556 -0.000 0.000 0.339 439 H C -0.364 174.852 175.328 -0.188 0.000 1.081 439 H CA 0.369 56.317 56.048 -0.168 0.000 1.432 439 H CB 1.274 30.907 29.762 -0.214 0.000 1.462 439 H HN 0.177 nan 8.280 nan 0.000 0.557 440 R N 4.985 124.861 120.500 -1.041 0.000 2.542 440 R HA 0.118 4.458 4.340 -0.000 0.000 0.284 440 R C -1.484 174.462 176.300 -0.590 0.000 1.167 440 R CA -0.528 55.238 56.100 -0.557 0.000 1.000 440 R CB 0.870 31.020 30.300 -0.250 0.000 1.229 440 R HN 0.567 nan 8.270 nan 0.000 0.416 441 Y N 2.698 122.928 120.300 -0.115 0.000 2.359 441 Y HA 0.234 4.784 4.550 0.000 0.000 0.330 441 Y C 1.094 176.978 175.900 -0.028 0.000 1.143 441 Y CA -0.100 57.997 58.100 -0.006 0.000 1.318 441 Y CB 0.808 39.334 38.460 0.109 0.000 1.234 441 Y HN 0.264 nan 8.280 nan 0.000 0.522 442 R N 3.682 124.271 120.500 0.149 0.000 2.641 442 R HA 0.148 4.488 4.340 -0.000 0.000 0.269 442 R C -2.442 173.903 176.300 0.074 0.000 1.074 442 R CA -1.726 54.417 56.100 0.072 0.000 1.133 442 R CB -0.167 30.162 30.300 0.048 0.000 1.029 442 R HN 0.363 nan 8.270 nan 0.000 0.488 443 P HA -0.063 nan 4.420 nan 0.000 0.260 443 P C 0.479 177.794 177.300 0.026 0.000 1.185 443 P CA 1.149 64.269 63.100 0.033 0.000 0.763 443 P CB 0.547 32.259 31.700 0.019 0.000 0.776 444 G N 2.350 111.162 108.800 0.019 0.000 2.313 444 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 444 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 444 G C 1.318 176.214 174.900 -0.006 0.000 1.023 444 G CA 0.394 45.497 45.100 0.006 0.000 0.626 444 G HN 0.430 nan 8.290 nan 0.000 0.503 445 T N 1.307 115.863 114.554 0.002 0.000 2.674 445 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 445 T C 2.488 177.121 174.700 -0.112 0.000 1.039 445 T CA 2.214 64.289 62.100 -0.041 0.000 1.150 445 T CB -0.311 68.556 68.868 -0.002 0.000 0.864 445 T HN 0.378 nan 8.240 nan 0.000 0.427 446 V N 1.697 121.554 119.914 -0.095 0.000 2.453 446 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 446 V C 2.886 178.944 176.094 -0.060 0.000 1.048 446 V CA 1.370 63.602 62.300 -0.113 0.000 1.049 446 V CB -1.296 30.500 31.823 -0.044 0.000 0.672 446 V HN 0.506 nan 8.190 nan 0.000 0.457 447 A N 0.111 122.914 122.820 -0.029 0.000 1.883 447 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 447 A C 2.157 179.728 177.584 -0.022 0.000 1.186 447 A CA 1.973 54.000 52.037 -0.016 0.000 0.624 447 A CB -0.640 18.352 19.000 -0.014 0.000 0.822 447 A HN 0.404 nan 8.150 nan 0.000 0.444 448 L N -0.403 120.799 121.223 -0.035 0.000 2.046 448 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 448 L C 2.541 179.379 176.870 -0.053 0.000 1.077 448 L CA 2.233 57.050 54.840 -0.038 0.000 0.747 448 L CB -0.810 41.225 42.059 -0.039 0.000 0.896 448 L HN 0.537 nan 8.230 nan 0.000 0.432 449 R N -0.414 120.036 120.500 -0.083 0.000 2.081 449 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 449 R C 2.116 178.355 176.300 -0.103 0.000 1.131 449 R CA 1.607 57.641 56.100 -0.110 0.000 0.960 449 R CB -0.086 30.117 30.300 -0.161 0.000 0.856 449 R HN 0.454 nan 8.270 nan 0.000 0.436 450 E N 0.146 120.309 120.200 -0.062 0.000 2.106 450 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 450 E C 2.040 178.664 176.600 0.039 0.000 0.984 450 E CA 1.419 57.806 56.400 -0.021 0.000 0.806 450 E CB -0.093 29.680 29.700 0.121 0.000 0.750 450 E HN 0.414 nan 8.360 nan 0.000 0.458 451 I N 0.978 121.571 120.570 0.038 0.000 2.163 451 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 451 I C 2.498 178.623 176.117 0.014 0.000 1.085 451 I CA 1.278 62.607 61.300 0.048 0.000 1.347 451 I CB -0.263 37.744 38.000 0.013 0.000 1.044 451 I HN 0.047 nan 8.210 nan 0.000 0.408 452 R N 0.128 120.609 120.500 -0.033 0.000 2.096 452 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 452 R C 2.429 178.677 176.300 -0.085 0.000 1.127 452 R CA 1.230 57.300 56.100 -0.050 0.000 0.968 452 R CB -0.408 29.856 30.300 -0.059 0.000 0.861 452 R HN 0.382 nan 8.270 nan 0.000 0.440 453 R N 0.424 120.825 120.500 -0.165 0.000 2.061 453 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 453 R C 1.781 177.915 176.300 -0.277 0.000 1.140 453 R CA 1.627 57.556 56.100 -0.286 0.000 0.940 453 R CB -0.344 29.662 30.300 -0.490 0.000 0.839 453 R HN 0.247 nan 8.270 nan 0.000 0.429 454 Y N 0.638 120.920 120.300 -0.029 0.000 2.421 454 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 454 Y C 2.294 178.183 175.900 -0.020 0.000 1.136 454 Y CA 0.902 58.987 58.100 -0.025 0.000 1.255 454 Y CB 0.112 38.555 38.460 -0.029 0.000 0.991 454 Y HN 0.248 nan 8.280 nan 0.000 0.552 455 Q N 0.020 119.873 119.800 0.090 0.000 2.432 455 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 455 Q C 1.922 177.937 176.000 0.025 0.000 0.945 455 Q CA 0.603 56.438 55.803 0.054 0.000 0.924 455 Q CB 0.138 28.896 28.738 0.033 0.000 1.016 455 Q HN 0.419 nan 8.270 nan 0.000 0.503 456 K N 0.598 121.000 120.400 0.004 0.000 2.284 456 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 456 K C 0.668 177.268 176.600 -0.001 0.000 1.048 456 K CA 0.388 56.669 56.287 -0.010 0.000 0.987 456 K CB 0.493 32.971 32.500 -0.036 0.000 0.800 456 K HN 0.091 nan 8.250 nan 0.000 0.486 457 S N -0.823 114.885 115.700 0.014 0.000 2.730 457 S HA 0.168 4.638 4.470 -0.000 0.000 0.284 457 S C 0.714 175.341 174.600 0.046 0.000 1.153 457 S CA -0.180 58.036 58.200 0.028 0.000 0.995 457 S CB 1.514 64.736 63.200 0.036 0.000 1.058 457 S HN 0.222 nan 8.310 nan 0.000 0.552 458 T N -3.124 111.452 114.554 0.036 0.000 3.058 458 T HA 0.252 4.602 4.350 -0.000 0.000 0.278 458 T C -0.135 174.579 174.700 0.023 0.000 0.974 458 T CA -0.250 61.867 62.100 0.029 0.000 0.893 458 T CB -0.539 68.338 68.868 0.016 0.000 1.138 458 T HN 0.731 nan 8.240 nan 0.000 0.529 459 E N 2.199 122.419 120.200 0.032 0.000 2.418 459 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 459 E C -0.145 176.459 176.600 0.006 0.000 1.070 459 E CA -0.541 55.871 56.400 0.020 0.000 0.931 459 E CB 0.207 29.925 29.700 0.030 0.000 0.954 459 E HN 0.367 nan 8.360 nan 0.000 0.439 460 L N 1.971 123.179 121.223 -0.024 0.000 2.483 460 L HA -0.014 4.326 4.340 -0.000 0.000 0.276 460 L C 0.894 177.733 176.870 -0.051 0.000 1.213 460 L CA 0.038 54.842 54.840 -0.060 0.000 0.843 460 L CB 0.149 42.147 42.059 -0.102 0.000 1.107 460 L HN 0.617 nan 8.230 nan 0.000 0.487 461 L N 3.280 124.458 121.223 -0.075 0.000 2.556 461 L HA 0.283 4.623 4.340 -0.000 0.000 0.226 461 L C 0.448 177.274 176.870 -0.074 0.000 1.089 461 L CA 0.076 54.861 54.840 -0.091 0.000 0.864 461 L CB 0.228 42.193 42.059 -0.156 0.000 1.067 461 L HN 0.475 nan 8.230 nan 0.000 0.477 462 I N 0.219 120.748 120.570 -0.068 0.000 2.428 462 I HA 0.212 4.382 4.170 -0.000 0.000 0.296 462 I C 0.343 176.447 176.117 -0.021 0.000 0.985 462 I CA -0.676 60.609 61.300 -0.025 0.000 1.260 462 I CB 1.323 39.324 38.000 0.003 0.000 1.389 462 I HN -0.007 nan 8.210 nan 0.000 0.484 463 R N 4.172 124.683 120.500 0.018 0.000 2.537 463 R HA 0.075 4.415 4.340 -0.000 0.000 0.280 463 R C 1.023 177.354 176.300 0.051 0.000 1.058 463 R CA -0.033 56.081 56.100 0.023 0.000 1.057 463 R CB 0.565 30.882 30.300 0.028 0.000 0.973 463 R HN 0.505 nan 8.270 nan 0.000 0.438 464 K N 1.712 122.131 120.400 0.032 0.000 2.001 464 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 464 K C 1.791 178.449 176.600 0.096 0.000 1.050 464 K CA 1.559 57.879 56.287 0.056 0.000 0.934 464 K CB -0.318 32.197 32.500 0.026 0.000 0.718 464 K HN 0.342 nan 8.250 nan 0.000 0.443 465 L N 1.544 122.801 121.223 0.058 0.000 1.990 465 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 465 L C -1.127 175.769 176.870 0.043 0.000 1.072 465 L CA 1.993 56.858 54.840 0.042 0.000 0.755 465 L CB -1.097 40.977 42.059 0.025 0.000 0.889 465 L HN 0.062 nan 8.230 nan 0.000 0.432 466 P HA -0.203 nan 4.420 nan 0.000 0.215 466 P C 1.699 179.026 177.300 0.045 0.000 1.153 466 P CA 1.462 64.586 63.100 0.040 0.000 0.853 466 P CB -0.238 31.494 31.700 0.053 0.000 0.788 467 F N 0.495 120.421 119.950 -0.039 0.000 2.134 467 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 467 F C 2.486 178.235 175.800 -0.085 0.000 1.097 467 F CA 1.613 59.583 58.000 -0.050 0.000 1.264 467 F CB -0.656 38.319 39.000 -0.041 0.000 1.001 467 F HN -0.135 nan 8.300 nan 0.000 0.479 468 Q N 0.124 119.951 119.800 0.045 0.000 2.084 468 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 468 Q C 2.396 178.278 176.000 -0.197 0.000 0.978 468 Q CA 1.640 57.384 55.803 -0.098 0.000 0.844 468 Q CB -0.119 28.604 28.738 -0.026 0.000 0.898 468 Q HN 0.400 nan 8.270 nan 0.000 0.426 469 R N -0.102 120.321 120.500 -0.128 0.000 2.081 469 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 469 R C 2.405 178.600 176.300 -0.175 0.000 1.131 469 R CA 1.230 57.258 56.100 -0.121 0.000 0.960 469 R CB -0.455 29.802 30.300 -0.072 0.000 0.856 469 R HN 0.266 nan 8.270 nan 0.000 0.436 470 L N 0.875 121.961 121.223 -0.228 0.000 2.012 470 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 470 L C 2.154 178.830 176.870 -0.324 0.000 1.073 470 L CA 1.623 56.302 54.840 -0.268 0.000 0.748 470 L CB -0.516 41.344 42.059 -0.332 0.000 0.891 470 L HN -0.095 nan 8.230 nan 0.000 0.431 471 V N 0.040 119.666 119.914 -0.479 0.000 2.255 471 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 471 V C 2.753 178.653 176.094 -0.323 0.000 1.051 471 V CA 2.292 64.315 62.300 -0.462 0.000 1.018 471 V CB -0.630 30.817 31.823 -0.627 0.000 0.641 471 V HN 0.476 nan 8.190 nan 0.000 0.445 472 R N -0.311 119.992 120.500 -0.328 0.000 2.091 472 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 472 R C 2.406 178.677 176.300 -0.049 0.000 1.136 472 R CA 1.843 57.866 56.100 -0.129 0.000 0.959 472 R CB -0.395 29.849 30.300 -0.093 0.000 0.856 472 R HN 0.678 nan 8.270 nan 0.000 0.437 473 E N 1.132 121.270 120.200 -0.102 0.000 2.051 473 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 473 E C 1.945 178.470 176.600 -0.125 0.000 0.991 473 E CA 1.233 57.575 56.400 -0.096 0.000 0.799 473 E CB -0.040 29.598 29.700 -0.105 0.000 0.748 473 E HN 0.312 nan 8.360 nan 0.000 0.449 474 I N 1.026 121.513 120.570 -0.138 0.000 2.226 474 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 474 I C 2.633 178.612 176.117 -0.229 0.000 1.100 474 I CA 1.020 62.210 61.300 -0.182 0.000 1.374 474 I CB -0.345 37.594 38.000 -0.100 0.000 1.057 474 I HN 0.190 nan 8.210 nan 0.000 0.413 475 A N 0.133 122.956 122.820 0.005 0.000 1.933 475 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 475 A C 2.226 179.821 177.584 0.018 0.000 1.175 475 A CA 1.820 53.959 52.037 0.170 0.000 0.628 475 A CB -0.625 18.637 19.000 0.437 0.000 0.814 475 A HN 0.421 nan 8.150 nan 0.000 0.444 476 Q N 0.435 120.218 119.800 -0.028 0.000 2.197 476 Q HA -0.208 4.132 4.340 -0.000 0.000 0.207 476 Q C 1.150 177.074 176.000 -0.127 0.000 0.984 476 Q CA 2.105 57.879 55.803 -0.048 0.000 0.869 476 Q CB -0.373 28.337 28.738 -0.046 0.000 0.906 476 Q HN 0.640 nan 8.270 nan 0.000 0.426 477 D N -1.196 119.021 120.400 -0.305 0.000 2.219 477 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 477 D C 1.198 177.307 176.300 -0.318 0.000 0.970 477 D CA 0.908 54.674 54.000 -0.391 0.000 0.851 477 D CB -0.063 40.359 40.800 -0.630 0.000 0.943 477 D HN 0.405 nan 8.370 nan 0.000 0.488 478 F N 0.080 120.034 119.950 0.007 0.000 2.374 478 F HA 0.184 4.711 4.527 0.000 0.000 0.291 478 F C 1.230 177.027 175.800 -0.006 0.000 1.084 478 F CA 0.005 58.005 58.000 0.000 0.000 1.413 478 F CB 0.611 39.612 39.000 0.002 0.000 1.099 478 F HN -0.311 nan 8.300 nan 0.000 0.534 479 K N 0.559 121.045 120.400 0.145 0.000 2.561 479 K HA 0.210 4.530 4.320 -0.000 0.000 0.254 479 K C -0.698 175.924 176.600 0.037 0.000 0.942 479 K CA -0.512 55.819 56.287 0.073 0.000 0.818 479 K CB 1.541 34.076 32.500 0.060 0.000 1.306 479 K HN 0.014 nan 8.250 nan 0.000 0.435 480 T N 0.261 114.826 114.554 0.018 0.000 2.882 480 T HA 0.203 4.553 4.350 -0.000 0.000 0.287 480 T C 0.333 175.038 174.700 0.008 0.000 1.014 480 T CA 0.195 62.301 62.100 0.010 0.000 1.049 480 T CB 0.917 69.787 68.868 0.003 0.000 1.001 480 T HN 0.785 nan 8.240 nan 0.000 0.525 481 D N -0.389 120.018 120.400 0.012 0.000 2.723 481 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 481 D C -0.634 175.667 176.300 0.002 0.000 1.138 481 D CA 0.457 54.463 54.000 0.010 0.000 0.676 481 D CB -1.571 39.231 40.800 0.004 0.000 1.069 481 D HN 0.651 nan 8.370 nan 0.000 0.430 482 L N 0.005 121.232 121.223 0.006 0.000 2.379 482 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 482 L C 1.280 178.141 176.870 -0.015 0.000 1.084 482 L CA -0.611 54.199 54.840 -0.050 0.000 0.802 482 L CB 1.210 43.199 42.059 -0.117 0.000 1.175 482 L HN -0.019 nan 8.230 nan 0.000 0.448 483 R N 1.235 121.683 120.500 -0.086 0.000 2.832 483 R HA 0.625 4.965 4.340 -0.000 0.000 0.271 483 R C -1.592 174.646 176.300 -0.103 0.000 0.996 483 R CA -0.662 55.444 56.100 0.009 0.000 0.977 483 R CB 1.980 32.285 30.300 0.009 0.000 1.168 483 R HN 0.258 nan 8.270 nan 0.000 0.482 484 F N 0.621 120.583 119.950 0.020 0.000 2.540 484 F HA 0.293 4.820 4.527 -0.000 0.000 0.317 484 F C 0.270 176.086 175.800 0.026 0.000 1.104 484 F CA -0.710 57.305 58.000 0.026 0.000 0.913 484 F CB 2.149 41.168 39.000 0.032 0.000 1.170 484 F HN 0.212 nan 8.300 nan 0.000 0.450 485 Q N 1.026 120.938 119.800 0.187 0.000 2.373 485 Q HA 0.131 4.471 4.340 -0.000 0.000 0.255 485 Q C 1.193 177.285 176.000 0.153 0.000 0.980 485 Q CA 0.262 56.140 55.803 0.126 0.000 0.882 485 Q CB 1.259 30.047 28.738 0.083 0.000 1.249 485 Q HN 0.884 nan 8.270 nan 0.000 0.438 486 S N 0.292 116.055 115.700 0.105 0.000 2.382 486 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 486 S C 1.870 176.521 174.600 0.085 0.000 1.027 486 S CA 1.541 59.794 58.200 0.089 0.000 0.991 486 S CB -0.382 62.854 63.200 0.060 0.000 0.823 486 S HN 0.706 nan 8.310 nan 0.000 0.469 487 S N 2.469 118.215 115.700 0.076 0.000 2.419 487 S HA 0.139 4.609 4.470 -0.000 0.000 0.233 487 S C 2.008 176.661 174.600 0.088 0.000 1.016 487 S CA 0.718 58.957 58.200 0.065 0.000 0.974 487 S CB -0.835 62.395 63.200 0.050 0.000 0.786 487 S HN 0.806 nan 8.310 nan 0.000 0.492 488 A N 1.630 124.529 122.820 0.131 0.000 1.873 488 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 488 A C 2.393 180.091 177.584 0.191 0.000 1.186 488 A CA 1.455 53.601 52.037 0.182 0.000 0.616 488 A CB -1.033 18.133 19.000 0.276 0.000 0.823 488 A HN 0.427 nan 8.150 nan 0.000 0.442 489 V N 0.097 120.111 119.914 0.168 0.000 2.343 489 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 489 V C 2.647 178.817 176.094 0.126 0.000 1.051 489 V CA 2.169 64.541 62.300 0.120 0.000 1.036 489 V CB -0.740 31.114 31.823 0.051 0.000 0.654 489 V HN 0.549 nan 8.190 nan 0.000 0.451 490 M N -0.187 119.454 119.600 0.069 0.000 2.117 490 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 490 M C 2.427 178.730 176.300 0.005 0.000 1.065 490 M CA 2.158 57.464 55.300 0.008 0.000 1.114 490 M CB -0.620 31.985 32.600 0.009 0.000 1.361 490 M HN 0.416 nan 8.290 nan 0.000 0.408 491 A N 0.269 123.117 122.820 0.046 0.000 1.908 491 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 491 A C 2.011 179.632 177.584 0.061 0.000 1.181 491 A CA 1.365 53.430 52.037 0.046 0.000 0.627 491 A CB -0.708 18.329 19.000 0.062 0.000 0.818 491 A HN 0.355 nan 8.150 nan 0.000 0.445 492 L N -0.393 120.901 121.223 0.119 0.000 2.083 492 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 492 L C 2.556 179.529 176.870 0.172 0.000 1.083 492 L CA 2.220 57.177 54.840 0.195 0.000 0.752 492 L CB -0.989 41.243 42.059 0.288 0.000 0.899 492 L HN 0.610 nan 8.230 nan 0.000 0.433 493 Q N -1.228 118.528 119.800 -0.074 0.000 2.137 493 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 493 Q C 1.961 177.790 176.000 -0.286 0.000 0.960 493 Q CA 0.897 56.330 55.803 -0.617 0.000 0.847 493 Q CB 0.240 28.389 28.738 -0.982 0.000 0.915 493 Q HN 0.425 nan 8.270 nan 0.000 0.448 494 E N 0.200 120.319 120.200 -0.134 0.000 2.051 494 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 494 E C 1.847 178.436 176.600 -0.017 0.000 0.991 494 E CA 1.154 57.513 56.400 -0.068 0.000 0.799 494 E CB -0.161 29.520 29.700 -0.032 0.000 0.748 494 E HN 0.425 nan 8.360 nan 0.000 0.449 495 A N 0.980 123.808 122.820 0.013 0.000 1.898 495 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 495 A C 2.498 180.135 177.584 0.088 0.000 1.181 495 A CA 1.721 53.788 52.037 0.050 0.000 0.620 495 A CB -0.438 18.591 19.000 0.048 0.000 0.819 495 A HN 0.157 nan 8.150 nan 0.000 0.442 496 S N -0.236 115.519 115.700 0.091 0.000 2.368 496 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 496 S C 1.857 176.548 174.600 0.153 0.000 1.030 496 S CA 1.491 59.786 58.200 0.159 0.000 0.999 496 S CB -0.290 63.068 63.200 0.264 0.000 0.844 496 S HN 0.694 nan 8.310 nan 0.000 0.459 497 E N 1.171 121.396 120.200 0.043 0.000 2.106 497 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 497 E C 2.371 179.003 176.600 0.053 0.000 0.984 497 E CA 0.867 57.286 56.400 0.032 0.000 0.806 497 E CB -0.229 29.447 29.700 -0.041 0.000 0.750 497 E HN 0.495 nan 8.360 nan 0.000 0.458 498 A N 0.986 123.840 122.820 0.057 0.000 1.933 498 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 498 A C 2.038 179.665 177.584 0.071 0.000 1.175 498 A CA 1.387 53.458 52.037 0.055 0.000 0.628 498 A CB -0.722 18.311 19.000 0.053 0.000 0.814 498 A HN 0.420 nan 8.150 nan 0.000 0.444 499 Y N 0.423 120.718 120.300 -0.008 0.000 2.163 499 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 499 Y C 1.905 177.773 175.900 -0.054 0.000 1.136 499 Y CA 1.831 59.918 58.100 -0.023 0.000 1.147 499 Y CB -0.329 38.122 38.460 -0.015 0.000 0.987 499 Y HN 0.187 nan 8.280 nan 0.000 0.509 500 L N -0.934 120.225 121.223 -0.108 0.000 2.093 500 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 500 L C 2.356 179.102 176.870 -0.206 0.000 1.085 500 L CA 0.962 55.630 54.840 -0.285 0.000 0.755 500 L CB -0.634 41.395 42.059 -0.050 0.000 0.904 500 L HN 0.169 nan 8.230 nan 0.000 0.435 501 V N 0.046 119.952 119.914 -0.013 0.000 2.307 501 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 501 V C 2.727 178.831 176.094 0.016 0.000 1.045 501 V CA 1.822 64.175 62.300 0.088 0.000 1.024 501 V CB -0.725 31.137 31.823 0.065 0.000 0.651 501 V HN 0.474 nan 8.190 nan 0.000 0.449 502 A N -0.331 122.444 122.820 -0.074 0.000 1.930 502 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 502 A C 2.136 179.624 177.584 -0.159 0.000 1.175 502 A CA 1.917 53.901 52.037 -0.089 0.000 0.627 502 A CB -0.534 18.417 19.000 -0.081 0.000 0.815 502 A HN 0.455 nan 8.150 nan 0.000 0.443 503 L N -1.353 119.662 121.223 -0.346 0.000 2.083 503 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 503 L C 2.140 178.853 176.870 -0.261 0.000 1.083 503 L CA 1.715 56.308 54.840 -0.411 0.000 0.752 503 L CB -0.685 40.944 42.059 -0.717 0.000 0.899 503 L HN 0.422 nan 8.230 nan 0.000 0.433 504 F N -0.017 119.854 119.950 -0.133 0.000 2.216 504 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 504 F C 2.329 178.094 175.800 -0.059 0.000 1.085 504 F CA 1.152 59.104 58.000 -0.081 0.000 1.326 504 F CB -0.074 38.886 39.000 -0.068 0.000 1.027 504 F HN 0.201 nan 8.300 nan 0.000 0.497 505 E N 0.237 120.504 120.200 0.112 0.000 2.031 505 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 505 E C 1.666 178.285 176.600 0.030 0.000 0.994 505 E CA 1.482 57.916 56.400 0.058 0.000 0.800 505 E CB -0.211 29.505 29.700 0.026 0.000 0.752 505 E HN 0.332 nan 8.360 nan 0.000 0.447 506 D N 0.195 120.591 120.400 -0.006 0.000 2.117 506 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 506 D C 1.986 178.286 176.300 -0.001 0.000 0.987 506 D CA 1.311 55.299 54.000 -0.020 0.000 0.829 506 D CB -0.563 40.205 40.800 -0.053 0.000 0.961 506 D HN 0.083 nan 8.370 nan 0.000 0.460 507 T N 0.603 115.166 114.554 0.014 0.000 2.759 507 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 507 T C 1.728 176.468 174.700 0.068 0.000 1.042 507 T CA 1.287 63.415 62.100 0.047 0.000 1.140 507 T CB -0.264 68.664 68.868 0.099 0.000 0.864 507 T HN 0.064 nan 8.240 nan 0.000 0.455 508 N N 0.843 119.589 118.700 0.077 0.000 2.188 508 N HA 0.052 4.792 4.740 -0.000 0.000 0.184 508 N C 1.712 177.250 175.510 0.047 0.000 1.018 508 N CA 0.832 53.917 53.050 0.060 0.000 0.858 508 N CB -0.426 38.092 38.487 0.052 0.000 0.989 508 N HN 0.340 nan 8.380 nan 0.000 0.426 509 L N -0.492 120.753 121.223 0.037 0.000 2.083 509 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 509 L C 2.264 179.164 176.870 0.049 0.000 1.083 509 L CA 0.785 55.645 54.840 0.033 0.000 0.752 509 L CB -0.444 41.621 42.059 0.010 0.000 0.899 509 L HN 0.304 nan 8.230 nan 0.000 0.433 510 C N -0.422 118.900 119.300 0.037 0.000 2.446 510 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 510 C C 3.143 178.191 174.990 0.096 0.000 1.275 510 C CA 0.558 59.609 59.018 0.054 0.000 1.727 510 C CB -1.008 26.747 27.740 0.024 0.000 2.010 510 C HN 0.609 nan 8.230 nan 0.000 0.486 511 A N 0.778 123.641 122.820 0.071 0.000 1.877 511 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 511 A C 2.008 179.631 177.584 0.064 0.000 1.186 511 A CA 1.646 53.721 52.037 0.062 0.000 0.620 511 A CB -0.635 18.393 19.000 0.048 0.000 0.822 511 A HN 0.602 nan 8.150 nan 0.000 0.443 512 I N -1.318 119.293 120.570 0.068 0.000 2.361 512 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 512 I C 2.441 178.607 176.117 0.082 0.000 1.133 512 I CA 1.676 63.011 61.300 0.060 0.000 1.413 512 I CB -0.464 37.568 38.000 0.053 0.000 1.073 512 I HN 0.533 nan 8.210 nan 0.000 0.424 513 H N 1.418 120.493 119.070 0.008 0.000 2.387 513 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 513 H C 1.950 177.282 175.328 0.006 0.000 1.090 513 H CA 1.583 57.635 56.048 0.007 0.000 1.332 513 H CB 0.112 29.878 29.762 0.007 0.000 1.386 513 H HN 0.290 nan 8.280 nan 0.000 0.516 514 A N 0.023 122.863 122.820 0.033 0.000 2.302 514 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 514 A C 0.560 178.125 177.584 -0.032 0.000 1.243 514 A CA 0.317 52.338 52.037 -0.027 0.000 0.856 514 A CB -0.369 18.649 19.000 0.030 0.000 0.893 514 A HN 0.545 nan 8.150 nan 0.000 0.491 515 K N -0.966 119.416 120.400 -0.031 0.000 3.117 515 K HA -0.179 4.141 4.320 -0.000 0.000 0.269 515 K C -0.148 176.450 176.600 -0.004 0.000 1.098 515 K CA 0.955 57.229 56.287 -0.021 0.000 0.785 515 K CB -1.260 31.219 32.500 -0.035 0.000 1.242 515 K HN 0.671 nan 8.250 nan 0.000 0.491 516 R N -0.423 120.082 120.500 0.008 0.000 2.902 516 R HA 0.467 4.807 4.340 -0.000 0.000 0.258 516 R C 1.092 177.401 176.300 0.014 0.000 1.071 516 R CA -0.229 55.877 56.100 0.011 0.000 1.024 516 R CB 1.433 31.743 30.300 0.016 0.000 1.184 516 R HN 0.059 nan 8.270 nan 0.000 0.492 517 V N -3.282 116.639 119.914 0.011 0.000 3.432 517 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 517 V C 0.013 176.112 176.094 0.008 0.000 1.464 517 V CA -0.031 62.275 62.300 0.010 0.000 1.046 517 V CB 1.083 32.909 31.823 0.005 0.000 0.887 517 V HN 0.554 nan 8.190 nan 0.000 0.441 518 T N 4.605 119.165 114.554 0.011 0.000 2.758 518 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 518 T C -0.009 174.704 174.700 0.021 0.000 0.981 518 T CA -0.155 61.951 62.100 0.010 0.000 0.965 518 T CB 1.636 70.509 68.868 0.009 0.000 0.927 518 T HN 0.530 nan 8.240 nan 0.000 0.448 519 I N 1.455 122.039 120.570 0.024 0.000 2.529 519 I HA 0.583 4.753 4.170 -0.000 0.000 0.284 519 I C -0.265 175.882 176.117 0.050 0.000 1.082 519 I CA -0.457 60.871 61.300 0.048 0.000 1.406 519 I CB 0.458 38.504 38.000 0.078 0.000 1.405 519 I HN 0.476 nan 8.210 nan 0.000 0.548 520 M N 5.324 124.956 119.600 0.053 0.000 2.727 520 M HA 0.425 4.905 4.480 -0.000 0.000 0.300 520 M C -1.957 174.374 176.300 0.052 0.000 1.246 520 M CA -1.518 53.810 55.300 0.047 0.000 0.835 520 M CB 2.011 34.632 32.600 0.035 0.000 1.755 520 M HN 0.260 nan 8.290 nan 0.000 0.473 521 P HA -0.201 nan 4.420 nan 0.000 0.216 521 P C 0.656 177.974 177.300 0.030 0.000 1.150 521 P CA 1.509 64.632 63.100 0.039 0.000 0.843 521 P CB -0.099 31.620 31.700 0.032 0.000 0.787 522 K N -0.912 119.505 120.400 0.029 0.000 2.280 522 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 522 K C 1.234 177.850 176.600 0.026 0.000 1.047 522 K CA 1.525 57.828 56.287 0.025 0.000 0.942 522 K CB -0.695 31.821 32.500 0.026 0.000 0.739 522 K HN 0.106 nan 8.250 nan 0.000 0.457 523 D N 1.588 122.008 120.400 0.033 0.000 2.123 523 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 523 D C 2.118 178.429 176.300 0.017 0.000 0.976 523 D CA 1.003 55.023 54.000 0.033 0.000 0.831 523 D CB -0.095 40.734 40.800 0.048 0.000 0.974 523 D HN 0.254 nan 8.370 nan 0.000 0.469 524 I N 1.057 121.637 120.570 0.016 0.000 2.226 524 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 524 I C 2.480 178.587 176.117 -0.017 0.000 1.100 524 I CA 1.114 62.404 61.300 -0.017 0.000 1.374 524 I CB -0.229 37.757 38.000 -0.023 0.000 1.057 524 I HN -0.018 nan 8.210 nan 0.000 0.413 525 Q N 0.195 119.995 119.800 -0.000 0.000 2.050 525 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 525 Q C 2.278 178.277 176.000 -0.000 0.000 0.980 525 Q CA 1.523 57.328 55.803 0.002 0.000 0.840 525 Q CB -0.257 28.487 28.738 0.010 0.000 0.898 525 Q HN 0.357 nan 8.270 nan 0.000 0.424 526 L N 0.691 121.915 121.223 0.001 0.000 2.017 526 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 526 L C 2.157 179.018 176.870 -0.015 0.000 1.073 526 L CA 2.165 57.002 54.840 -0.004 0.000 0.745 526 L CB -0.904 41.155 42.059 0.000 0.000 0.894 526 L HN 0.152 nan 8.230 nan 0.000 0.432 527 A N -0.317 122.490 122.820 -0.022 0.000 1.883 527 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 527 A C 2.426 179.993 177.584 -0.028 0.000 1.186 527 A CA 2.027 54.043 52.037 -0.034 0.000 0.624 527 A CB -0.599 18.371 19.000 -0.050 0.000 0.822 527 A HN 0.528 nan 8.150 nan 0.000 0.444 528 R N -1.190 119.297 120.500 -0.021 0.000 2.096 528 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 528 R C 2.445 178.748 176.300 0.005 0.000 1.127 528 R CA 1.507 57.607 56.100 -0.001 0.000 0.968 528 R CB -0.297 30.009 30.300 0.011 0.000 0.861 528 R HN 0.520 nan 8.270 nan 0.000 0.440 529 R N 1.687 122.187 120.500 -0.000 0.000 2.073 529 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 529 R C 1.856 178.154 176.300 -0.003 0.000 1.134 529 R CA 1.607 57.707 56.100 0.001 0.000 0.952 529 R CB -0.639 29.661 30.300 0.000 0.000 0.850 529 R HN 0.217 nan 8.270 nan 0.000 0.433 530 I N 0.190 120.754 120.570 -0.010 0.000 2.394 530 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 530 I C 2.165 178.277 176.117 -0.009 0.000 1.136 530 I CA 1.144 62.436 61.300 -0.014 0.000 1.425 530 I CB -0.227 37.758 38.000 -0.026 0.000 1.079 530 I HN 0.168 nan 8.210 nan 0.000 0.425 531 R N 0.832 121.329 120.500 -0.005 0.000 2.235 531 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 531 R C 1.363 177.670 176.300 0.012 0.000 1.059 531 R CA 0.806 56.909 56.100 0.005 0.000 0.997 531 R CB -0.135 30.174 30.300 0.014 0.000 0.884 531 R HN 0.496 nan 8.270 nan 0.000 0.462 532 G N 0.858 109.664 108.800 0.010 0.000 2.142 532 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 532 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 532 G C 0.341 175.250 174.900 0.015 0.000 1.015 532 G CA 0.256 45.361 45.100 0.010 0.000 0.716 532 G HN 0.429 nan 8.290 nan 0.000 0.508 533 E N -0.988 119.226 120.200 0.023 0.000 2.340 533 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 533 E C 2.613 179.226 176.600 0.021 0.000 0.996 533 E CA 0.232 56.649 56.400 0.029 0.000 0.869 533 E CB 0.208 29.944 29.700 0.059 0.000 0.835 533 E HN 0.545 nan 8.360 nan 0.000 0.493 534 R N 0.717 121.227 120.500 0.017 0.000 2.102 534 R HA 0.256 4.596 4.340 -0.000 0.000 0.208 534 R C 1.281 177.586 176.300 0.009 0.000 1.131 534 R CA 0.389 56.497 56.100 0.013 0.000 1.054 534 R CB -0.047 30.259 30.300 0.011 0.000 0.954 534 R HN -0.037 nan 8.270 nan 0.000 0.465 535 A N 0.000 122.824 122.820 0.007 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.040 52.037 0.005 0.000 0.836 535 A CB 0.000 19.002 19.000 0.003 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486