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 1u35_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEACE 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 0.000 177.292 177.300 -0.013 0.000 1.155 438 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 438 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 439 H N 2.991 122.011 119.070 -0.084 0.000 2.815 439 H HA 0.413 4.969 4.556 0.000 0.000 0.350 439 H C -0.399 174.838 175.328 -0.152 0.000 1.080 439 H CA 0.569 56.533 56.048 -0.140 0.000 1.433 439 H CB 1.192 30.841 29.762 -0.187 0.000 1.432 439 H HN 0.485 nan 8.280 nan 0.000 0.592 440 R N 5.055 125.298 120.500 -0.428 0.000 2.542 440 R HA 0.108 4.448 4.340 0.000 0.000 0.284 440 R C -1.406 174.763 176.300 -0.220 0.000 1.167 440 R CA -0.537 55.466 56.100 -0.161 0.000 1.000 440 R CB 0.649 30.895 30.300 -0.090 0.000 1.229 440 R HN 0.556 nan 8.270 nan 0.000 0.416 441 Y N 2.847 123.179 120.300 0.055 0.000 2.511 441 Y HA 0.115 4.665 4.550 0.000 0.000 0.332 441 Y C 1.202 177.105 175.900 0.004 0.000 1.177 441 Y CA 0.189 58.322 58.100 0.054 0.000 1.422 441 Y CB 0.631 39.152 38.460 0.101 0.000 1.271 441 Y HN 0.276 nan 8.280 nan 0.000 0.550 442 R N 4.096 124.702 120.500 0.176 0.000 2.694 442 R HA 0.116 4.456 4.340 0.000 0.000 0.268 442 R C -2.320 174.030 176.300 0.084 0.000 1.061 442 R CA -1.651 54.501 56.100 0.087 0.000 1.133 442 R CB -0.121 30.213 30.300 0.056 0.000 1.020 442 R HN 0.376 nan 8.270 nan 0.000 0.475 443 P HA -0.103 nan 4.420 nan 0.000 0.264 443 P C 0.558 177.871 177.300 0.022 0.000 1.179 443 P CA 1.137 64.257 63.100 0.034 0.000 0.763 443 P CB 0.473 32.186 31.700 0.021 0.000 0.806 444 G N 1.733 110.539 108.800 0.009 0.000 2.267 444 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 444 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 444 G C 1.302 176.189 174.900 -0.021 0.000 0.998 444 G CA 0.739 45.835 45.100 -0.006 0.000 0.620 444 G HN 0.495 nan 8.290 nan 0.000 0.529 445 T N 0.653 115.196 114.554 -0.019 0.000 2.777 445 T HA -0.002 4.348 4.350 0.000 0.000 0.266 445 T C 2.545 177.155 174.700 -0.150 0.000 1.040 445 T CA 1.917 63.977 62.100 -0.067 0.000 1.141 445 T CB -0.174 68.666 68.868 -0.047 0.000 0.868 445 T HN 0.333 nan 8.240 nan 0.000 0.444 446 V N 1.709 121.533 119.914 -0.151 0.000 2.307 446 V HA -0.107 4.013 4.120 0.000 0.000 0.245 446 V C 2.894 178.935 176.094 -0.089 0.000 1.045 446 V CA 1.573 63.772 62.300 -0.168 0.000 1.024 446 V CB -1.249 30.514 31.823 -0.100 0.000 0.651 446 V HN 0.497 nan 8.190 nan 0.000 0.449 447 A N -0.082 122.708 122.820 -0.049 0.000 1.883 447 A HA -0.208 4.112 4.320 0.000 0.000 0.217 447 A C 2.160 179.727 177.584 -0.028 0.000 1.186 447 A CA 1.971 53.992 52.037 -0.026 0.000 0.624 447 A CB -0.667 18.319 19.000 -0.024 0.000 0.822 447 A HN 0.405 nan 8.150 nan 0.000 0.444 448 L N -0.448 120.750 121.223 -0.041 0.000 2.131 448 L HA -0.092 4.248 4.340 0.000 0.000 0.210 448 L C 2.450 179.290 176.870 -0.051 0.000 1.092 448 L CA 2.087 56.904 54.840 -0.039 0.000 0.759 448 L CB -0.746 41.289 42.059 -0.040 0.000 0.903 448 L HN 0.484 nan 8.230 nan 0.000 0.435 449 R N -0.754 119.697 120.500 -0.081 0.000 2.090 449 R HA -0.101 4.239 4.340 0.000 0.000 0.228 449 R C 2.093 178.341 176.300 -0.087 0.000 1.110 449 R CA 1.105 57.143 56.100 -0.102 0.000 0.973 449 R CB 0.032 30.236 30.300 -0.161 0.000 0.869 449 R HN 0.454 nan 8.270 nan 0.000 0.440 450 E N 0.184 120.356 120.200 -0.046 0.000 2.072 450 E HA -0.186 4.165 4.350 0.000 0.000 0.191 450 E C 1.969 178.617 176.600 0.080 0.000 0.985 450 E CA 1.288 57.699 56.400 0.019 0.000 0.801 450 E CB -0.058 29.722 29.700 0.132 0.000 0.750 450 E HN 0.380 nan 8.360 nan 0.000 0.452 451 I N 1.131 121.735 120.570 0.057 0.000 2.099 451 I HA -0.313 3.857 4.170 0.000 0.000 0.239 451 I C 2.524 178.658 176.117 0.027 0.000 1.066 451 I CA 1.283 62.622 61.300 0.064 0.000 1.324 451 I CB -0.320 37.692 38.000 0.021 0.000 1.037 451 I HN 0.054 nan 8.210 nan 0.000 0.401 452 R N 0.232 120.720 120.500 -0.020 0.000 2.117 452 R HA -0.232 4.108 4.340 0.000 0.000 0.243 452 R C 2.387 178.642 176.300 -0.075 0.000 1.143 452 R CA 1.489 57.566 56.100 -0.040 0.000 0.968 452 R CB -0.574 29.695 30.300 -0.050 0.000 0.863 452 R HN 0.440 nan 8.270 nan 0.000 0.444 453 R N 0.485 120.896 120.500 -0.148 0.000 2.062 453 R HA -0.149 4.191 4.340 0.000 0.000 0.231 453 R C 1.831 177.953 176.300 -0.297 0.000 1.136 453 R CA 1.570 57.502 56.100 -0.280 0.000 0.948 453 R CB -0.335 29.679 30.300 -0.477 0.000 0.845 453 R HN 0.246 nan 8.270 nan 0.000 0.430 454 Y N 0.824 121.109 120.300 -0.026 0.000 2.352 454 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 454 Y C 2.247 178.137 175.900 -0.016 0.000 1.136 454 Y CA 0.945 59.033 58.100 -0.021 0.000 1.227 454 Y CB 0.150 38.596 38.460 -0.024 0.000 0.991 454 Y HN 0.222 nan 8.280 nan 0.000 0.545 455 Q N -0.022 119.835 119.800 0.096 0.000 2.482 455 Q HA -0.078 4.262 4.340 0.000 0.000 0.209 455 Q C 1.556 177.571 176.000 0.025 0.000 0.961 455 Q CA 0.619 56.456 55.803 0.057 0.000 0.945 455 Q CB 0.104 28.864 28.738 0.036 0.000 1.012 455 Q HN 0.509 nan 8.270 nan 0.000 0.515 456 K N 0.426 120.828 120.400 0.002 0.000 2.244 456 K HA 0.034 4.354 4.320 0.000 0.000 0.200 456 K C 1.138 177.735 176.600 -0.005 0.000 1.052 456 K CA 0.411 56.690 56.287 -0.015 0.000 0.980 456 K CB 0.501 32.974 32.500 -0.045 0.000 0.838 456 K HN 0.085 nan 8.250 nan 0.000 0.481 457 S N -0.016 115.687 115.700 0.005 0.000 2.681 457 S HA 0.139 4.609 4.470 0.000 0.000 0.270 457 S C 0.767 175.393 174.600 0.045 0.000 1.209 457 S CA -0.263 57.950 58.200 0.022 0.000 0.988 457 S CB 1.452 64.670 63.200 0.031 0.000 1.006 457 S HN 0.234 nan 8.310 nan 0.000 0.558 458 T N -3.221 111.355 114.554 0.037 0.000 3.144 458 T HA 0.272 4.622 4.350 0.000 0.000 0.290 458 T C -0.352 174.364 174.700 0.027 0.000 0.966 458 T CA -0.402 61.716 62.100 0.031 0.000 0.907 458 T CB -0.449 68.430 68.868 0.017 0.000 1.152 458 T HN 0.707 nan 8.240 nan 0.000 0.532 459 E N 2.036 122.259 120.200 0.038 0.000 2.373 459 E HA 0.528 4.878 4.350 0.000 0.000 0.263 459 E C -0.044 176.566 176.600 0.018 0.000 1.073 459 E CA -0.853 55.562 56.400 0.026 0.000 0.894 459 E CB 0.367 30.089 29.700 0.035 0.000 1.008 459 E HN 0.339 nan 8.360 nan 0.000 0.420 460 L N 1.863 123.079 121.223 -0.013 0.000 2.483 460 L HA -0.003 4.337 4.340 0.000 0.000 0.276 460 L C 0.667 177.518 176.870 -0.032 0.000 1.213 460 L CA 0.098 54.911 54.840 -0.044 0.000 0.843 460 L CB 0.079 42.089 42.059 -0.082 0.000 1.107 460 L HN 0.618 nan 8.230 nan 0.000 0.487 461 L N 3.797 124.986 121.223 -0.057 0.000 2.959 461 L HA 0.392 4.732 4.340 0.000 0.000 0.259 461 L C 0.117 176.952 176.870 -0.059 0.000 1.185 461 L CA 0.048 54.845 54.840 -0.071 0.000 0.998 461 L CB 0.204 42.179 42.059 -0.141 0.000 1.337 461 L HN 0.465 nan 8.230 nan 0.000 0.555 462 I N 0.320 120.858 120.570 -0.053 0.000 2.530 462 I HA 0.348 4.518 4.170 0.000 0.000 0.297 462 I C 0.105 176.221 176.117 -0.002 0.000 1.011 462 I CA -0.937 60.353 61.300 -0.017 0.000 1.107 462 I CB 1.680 39.672 38.000 -0.013 0.000 1.285 462 I HN 0.006 nan 8.210 nan 0.000 0.436 463 R N 5.160 125.680 120.500 0.034 0.000 2.458 463 R HA 0.049 4.389 4.340 0.000 0.000 0.303 463 R C 0.969 177.313 176.300 0.073 0.000 1.013 463 R CA 0.157 56.282 56.100 0.041 0.000 1.026 463 R CB 0.231 30.556 30.300 0.042 0.000 0.948 463 R HN 0.617 nan 8.270 nan 0.000 0.417 464 K N 1.928 122.358 120.400 0.049 0.000 2.020 464 K HA -0.227 4.093 4.320 0.000 0.000 0.212 464 K C 1.882 178.546 176.600 0.107 0.000 1.050 464 K CA 1.341 57.670 56.287 0.070 0.000 0.929 464 K CB -0.202 32.318 32.500 0.033 0.000 0.714 464 K HN 0.228 nan 8.250 nan 0.000 0.443 465 L N 1.591 122.852 121.223 0.064 0.000 2.012 465 L HA -0.113 4.227 4.340 0.000 0.000 0.210 465 L C -1.131 175.765 176.870 0.043 0.000 1.073 465 L CA 1.846 56.714 54.840 0.046 0.000 0.748 465 L CB -1.015 41.061 42.059 0.028 0.000 0.891 465 L HN 0.040 nan 8.230 nan 0.000 0.431 466 P HA -0.209 nan 4.420 nan 0.000 0.215 466 P C 1.677 178.996 177.300 0.032 0.000 1.153 466 P CA 1.462 64.584 63.100 0.036 0.000 0.853 466 P CB -0.248 31.483 31.700 0.051 0.000 0.788 467 F N 0.573 120.502 119.950 -0.035 0.000 2.126 467 F HA -0.222 4.305 4.527 0.000 0.000 0.299 467 F C 2.476 178.230 175.800 -0.077 0.000 1.096 467 F CA 1.709 59.682 58.000 -0.046 0.000 1.255 467 F CB -0.758 38.218 39.000 -0.039 0.000 0.997 467 F HN -0.123 nan 8.300 nan 0.000 0.479 468 Q N 0.075 119.868 119.800 -0.012 0.000 2.084 468 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 468 Q C 2.417 178.286 176.000 -0.219 0.000 0.978 468 Q CA 1.753 57.477 55.803 -0.131 0.000 0.844 468 Q CB -0.139 28.581 28.738 -0.029 0.000 0.898 468 Q HN 0.386 nan 8.270 nan 0.000 0.426 469 R N -0.127 120.287 120.500 -0.144 0.000 2.096 469 R HA -0.155 4.185 4.340 0.000 0.000 0.235 469 R C 2.348 178.535 176.300 -0.188 0.000 1.127 469 R CA 1.156 57.178 56.100 -0.130 0.000 0.968 469 R CB -0.432 29.822 30.300 -0.077 0.000 0.861 469 R HN 0.277 nan 8.270 nan 0.000 0.440 470 L N 0.861 121.930 121.223 -0.257 0.000 2.083 470 L HA -0.129 4.211 4.340 0.000 0.000 0.209 470 L C 2.001 178.652 176.870 -0.365 0.000 1.083 470 L CA 1.511 56.171 54.840 -0.300 0.000 0.752 470 L CB -0.234 41.610 42.059 -0.357 0.000 0.899 470 L HN -0.112 nan 8.230 nan 0.000 0.433 471 V N -0.223 119.383 119.914 -0.513 0.000 2.255 471 V HA -0.232 3.888 4.120 0.000 0.000 0.243 471 V C 2.659 178.565 176.094 -0.313 0.000 1.038 471 V CA 1.987 64.000 62.300 -0.478 0.000 1.008 471 V CB -0.627 30.809 31.823 -0.645 0.000 0.645 471 V HN 0.403 nan 8.190 nan 0.000 0.449 472 R N -0.033 120.267 120.500 -0.332 0.000 2.103 472 R HA -0.234 4.106 4.340 0.000 0.000 0.242 472 R C 2.384 178.669 176.300 -0.025 0.000 1.142 472 R CA 1.982 58.020 56.100 -0.103 0.000 0.960 472 R CB -0.412 29.846 30.300 -0.072 0.000 0.858 472 R HN 0.683 nan 8.270 nan 0.000 0.439 473 E N 1.070 121.216 120.200 -0.090 0.000 2.023 473 E HA -0.232 4.118 4.350 0.000 0.000 0.196 473 E C 1.966 178.506 176.600 -0.100 0.000 1.003 473 E CA 1.518 57.868 56.400 -0.084 0.000 0.809 473 E CB -0.096 29.542 29.700 -0.103 0.000 0.755 473 E HN 0.285 nan 8.360 nan 0.000 0.449 474 I N 1.022 121.521 120.570 -0.118 0.000 2.163 474 I HA -0.299 3.871 4.170 0.000 0.000 0.243 474 I C 2.654 178.703 176.117 -0.113 0.000 1.085 474 I CA 1.164 62.376 61.300 -0.146 0.000 1.347 474 I CB -0.411 37.540 38.000 -0.081 0.000 1.044 474 I HN 0.241 nan 8.210 nan 0.000 0.408 475 A N 0.031 122.909 122.820 0.096 0.000 1.940 475 A HA -0.314 4.006 4.320 0.000 0.000 0.219 475 A C 2.199 179.888 177.584 0.176 0.000 1.176 475 A CA 2.060 54.283 52.037 0.309 0.000 0.631 475 A CB -0.633 18.690 19.000 0.539 0.000 0.814 475 A HN 0.452 nan 8.150 nan 0.000 0.446 476 Q N 0.860 120.695 119.800 0.058 0.000 2.030 476 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 476 Q C 0.836 176.801 176.000 -0.059 0.000 0.986 476 Q CA 2.193 58.005 55.803 0.015 0.000 0.843 476 Q CB -0.575 28.156 28.738 -0.011 0.000 0.904 476 Q HN 0.615 nan 8.270 nan 0.000 0.420 477 D N -0.865 119.406 120.400 -0.216 0.000 2.420 477 D HA -0.119 4.521 4.640 0.000 0.000 0.233 477 D C 0.550 176.632 176.300 -0.364 0.000 1.017 477 D CA 0.720 54.520 54.000 -0.334 0.000 0.951 477 D CB -0.213 40.293 40.800 -0.491 0.000 0.877 477 D HN 0.407 nan 8.370 nan 0.000 0.528 478 F N -0.816 119.138 119.950 0.007 0.000 2.640 478 F HA 0.206 4.733 4.527 0.000 0.000 0.285 478 F C 1.183 176.980 175.800 -0.004 0.000 1.031 478 F CA -0.370 57.631 58.000 0.002 0.000 1.240 478 F CB 0.972 39.976 39.000 0.007 0.000 1.011 478 F HN -0.336 nan 8.300 nan 0.000 0.656 479 K N 1.367 121.875 120.400 0.180 0.000 2.550 479 K HA 0.236 4.556 4.320 0.000 0.000 0.252 479 K C -0.850 175.781 176.600 0.052 0.000 0.943 479 K CA -0.126 56.214 56.287 0.088 0.000 0.806 479 K CB 1.858 34.395 32.500 0.062 0.000 1.289 479 K HN 0.118 nan 8.250 nan 0.000 0.435 480 T N -0.086 114.486 114.554 0.029 0.000 2.882 480 T HA 0.192 4.542 4.350 0.000 0.000 0.287 480 T C 0.075 174.782 174.700 0.011 0.000 1.014 480 T CA -0.178 61.933 62.100 0.018 0.000 1.049 480 T CB 0.623 69.497 68.868 0.010 0.000 1.001 480 T HN 0.664 nan 8.240 nan 0.000 0.525 481 D N 0.075 120.484 120.400 0.014 0.000 3.301 481 D HA -0.150 4.490 4.640 0.000 0.000 0.220 481 D C -1.155 175.142 176.300 -0.006 0.000 1.173 481 D CA 0.549 54.555 54.000 0.010 0.000 0.974 481 D CB -1.142 39.660 40.800 0.003 0.000 0.853 481 D HN 0.636 nan 8.370 nan 0.000 0.396 482 L N 3.004 124.227 121.223 -0.001 0.000 2.385 482 L HA 0.555 4.895 4.340 0.000 0.000 0.273 482 L C 0.629 177.456 176.870 -0.072 0.000 0.990 482 L CA -0.974 53.821 54.840 -0.075 0.000 0.821 482 L CB 1.752 43.738 42.059 -0.122 0.000 1.279 482 L HN 0.177 nan 8.230 nan 0.000 0.412 483 R N 2.165 122.582 120.500 -0.139 0.000 2.598 483 R HA 0.607 4.947 4.340 0.000 0.000 0.279 483 R C -1.525 174.646 176.300 -0.214 0.000 0.984 483 R CA -0.591 55.475 56.100 -0.055 0.000 0.999 483 R CB 1.779 32.068 30.300 -0.019 0.000 1.114 483 R HN 0.279 nan 8.270 nan 0.000 0.493 484 F N 1.110 121.071 119.950 0.019 0.000 2.477 484 F HA 0.227 4.754 4.527 0.000 0.000 0.335 484 F C 0.377 176.191 175.800 0.025 0.000 1.130 484 F CA -0.746 57.269 58.000 0.024 0.000 0.948 484 F CB 1.844 40.862 39.000 0.030 0.000 1.154 484 F HN 0.208 nan 8.300 nan 0.000 0.439 485 Q N 1.508 121.407 119.800 0.164 0.000 2.283 485 Q HA -0.066 4.274 4.340 0.000 0.000 0.301 485 Q C 1.468 177.552 176.000 0.140 0.000 1.063 485 Q CA 0.423 56.295 55.803 0.116 0.000 0.952 485 Q CB 0.900 29.687 28.738 0.080 0.000 1.166 485 Q HN 0.862 nan 8.270 nan 0.000 0.381 486 S N 2.130 117.890 115.700 0.100 0.000 2.392 486 S HA -0.231 4.239 4.470 0.000 0.000 0.232 486 S C 1.816 176.465 174.600 0.081 0.000 1.041 486 S CA 2.122 60.373 58.200 0.085 0.000 1.026 486 S CB -0.059 63.177 63.200 0.059 0.000 0.845 486 S HN 0.772 nan 8.310 nan 0.000 0.465 487 S N 0.819 116.564 115.700 0.075 0.000 2.436 487 S HA 0.275 4.745 4.470 0.000 0.000 0.228 487 S C 2.042 176.691 174.600 0.083 0.000 1.014 487 S CA 0.730 58.969 58.200 0.064 0.000 0.950 487 S CB -0.662 62.567 63.200 0.049 0.000 0.784 487 S HN 0.674 nan 8.310 nan 0.000 0.504 488 A N 1.285 124.177 122.820 0.120 0.000 2.067 488 A HA 0.146 4.466 4.320 0.000 0.000 0.219 488 A C 2.191 179.877 177.584 0.170 0.000 1.158 488 A CA 1.344 53.475 52.037 0.158 0.000 0.661 488 A CB -0.732 18.402 19.000 0.224 0.000 0.801 488 A HN 0.463 nan 8.150 nan 0.000 0.452 489 V N -0.786 119.212 119.914 0.139 0.000 2.535 489 V HA -0.151 3.969 4.120 0.000 0.000 0.246 489 V C 2.504 178.666 176.094 0.113 0.000 1.045 489 V CA 1.410 63.777 62.300 0.111 0.000 1.058 489 V CB -0.549 31.305 31.823 0.052 0.000 0.689 489 V HN 0.435 nan 8.190 nan 0.000 0.461 490 M N 0.536 120.173 119.600 0.062 0.000 2.117 490 M HA -0.082 4.398 4.480 0.000 0.000 0.262 490 M C 2.420 178.718 176.300 -0.004 0.000 1.065 490 M CA 2.112 57.416 55.300 0.006 0.000 1.114 490 M CB -1.583 31.023 32.600 0.009 0.000 1.361 490 M HN 0.377 nan 8.290 nan 0.000 0.408 491 A N 0.328 123.170 122.820 0.036 0.000 1.865 491 A HA -0.167 4.153 4.320 0.000 0.000 0.217 491 A C 2.173 179.784 177.584 0.044 0.000 1.191 491 A CA 1.373 53.432 52.037 0.036 0.000 0.623 491 A CB -0.900 18.133 19.000 0.056 0.000 0.826 491 A HN 0.361 nan 8.150 nan 0.000 0.444 492 L N -0.180 121.102 121.223 0.100 0.000 1.990 492 L HA -0.242 4.098 4.340 0.000 0.000 0.213 492 L C 2.649 179.571 176.870 0.087 0.000 1.072 492 L CA 2.343 57.281 54.840 0.163 0.000 0.755 492 L CB -1.471 40.758 42.059 0.284 0.000 0.889 492 L HN 0.576 nan 8.230 nan 0.000 0.432 493 Q N -1.056 118.651 119.800 -0.155 0.000 2.096 493 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 493 Q C 2.055 177.876 176.000 -0.299 0.000 0.982 493 Q CA 1.418 56.808 55.803 -0.688 0.000 0.850 493 Q CB 0.135 28.317 28.738 -0.926 0.000 0.901 493 Q HN 0.461 nan 8.270 nan 0.000 0.422 494 E N 0.090 120.197 120.200 -0.155 0.000 2.049 494 E HA -0.230 4.120 4.350 0.000 0.000 0.198 494 E C 1.859 178.438 176.600 -0.034 0.000 1.007 494 E CA 1.297 57.650 56.400 -0.078 0.000 0.809 494 E CB -0.320 29.357 29.700 -0.037 0.000 0.749 494 E HN 0.414 nan 8.360 nan 0.000 0.450 495 A N 0.974 123.791 122.820 -0.005 0.000 1.865 495 A HA -0.221 4.099 4.320 0.000 0.000 0.217 495 A C 2.723 180.345 177.584 0.063 0.000 1.191 495 A CA 1.718 53.775 52.037 0.034 0.000 0.623 495 A CB -1.129 17.895 19.000 0.039 0.000 0.826 495 A HN 0.371 nan 8.150 nan 0.000 0.444 496 C N -0.867 118.465 119.300 0.053 0.000 2.413 496 C HA -0.137 4.323 4.460 0.000 0.000 0.278 496 C C 2.722 177.775 174.990 0.105 0.000 1.224 496 C CA 1.350 60.431 59.018 0.104 0.000 1.732 496 C CB -1.402 26.435 27.740 0.163 0.000 2.050 496 C HN 0.694 nan 8.230 nan 0.000 0.463 497 E N 0.400 120.601 120.200 0.001 0.000 2.070 497 E HA -0.235 4.115 4.350 0.000 0.000 0.197 497 E C 2.333 178.954 176.600 0.035 0.000 1.004 497 E CA 1.468 57.870 56.400 0.004 0.000 0.805 497 E CB -0.304 29.360 29.700 -0.061 0.000 0.744 497 E HN 0.669 nan 8.360 nan 0.000 0.451 498 A N 0.871 123.713 122.820 0.036 0.000 1.883 498 A HA -0.249 4.071 4.320 0.000 0.000 0.217 498 A C 2.058 179.671 177.584 0.048 0.000 1.186 498 A CA 1.755 53.815 52.037 0.039 0.000 0.624 498 A CB -0.958 18.066 19.000 0.040 0.000 0.822 498 A HN 0.474 nan 8.150 nan 0.000 0.444 499 Y N 0.561 120.845 120.300 -0.026 0.000 2.128 499 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 499 Y C 1.953 177.806 175.900 -0.078 0.000 1.154 499 Y CA 2.074 60.150 58.100 -0.041 0.000 1.149 499 Y CB -0.369 38.072 38.460 -0.032 0.000 0.976 499 Y HN 0.217 nan 8.280 nan 0.000 0.505 500 L N -1.007 120.143 121.223 -0.122 0.000 2.056 500 L HA -0.197 4.143 4.340 0.000 0.000 0.207 500 L C 2.353 179.061 176.870 -0.271 0.000 1.078 500 L CA 1.109 55.760 54.840 -0.314 0.000 0.749 500 L CB -0.721 41.296 42.059 -0.071 0.000 0.901 500 L HN 0.148 nan 8.230 nan 0.000 0.433 501 V N 0.159 120.045 119.914 -0.047 0.000 2.407 501 V HA -0.186 3.934 4.120 0.000 0.000 0.248 501 V C 2.579 178.665 176.094 -0.013 0.000 1.055 501 V CA 1.914 64.249 62.300 0.059 0.000 1.049 501 V CB -1.218 30.635 31.823 0.051 0.000 0.662 501 V HN 0.568 nan 8.190 nan 0.000 0.455 502 G N -0.222 108.513 108.800 -0.109 0.000 2.403 502 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 502 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 502 G C 1.547 176.334 174.900 -0.188 0.000 1.154 502 G CA 0.894 45.923 45.100 -0.120 0.000 0.784 502 G HN 0.443 nan 8.290 nan 0.000 0.538 503 L N -0.282 120.715 121.223 -0.377 0.000 2.056 503 L HA 0.244 4.584 4.340 0.000 0.000 0.207 503 L C 2.473 179.178 176.870 -0.275 0.000 1.078 503 L CA 1.400 55.976 54.840 -0.440 0.000 0.749 503 L CB -0.635 40.970 42.059 -0.756 0.000 0.901 503 L HN 0.257 nan 8.230 nan 0.000 0.433 504 F N -0.020 119.852 119.950 -0.130 0.000 2.234 504 F HA -0.178 4.349 4.527 0.000 0.000 0.299 504 F C 2.414 178.177 175.800 -0.060 0.000 1.087 504 F CA 1.084 59.037 58.000 -0.078 0.000 1.340 504 F CB -0.113 38.848 39.000 -0.065 0.000 1.031 504 F HN 0.169 nan 8.300 nan 0.000 0.500 505 E N 0.320 120.582 120.200 0.104 0.000 2.085 505 E HA -0.225 4.125 4.350 0.000 0.000 0.194 505 E C 1.663 178.278 176.600 0.026 0.000 0.994 505 E CA 1.605 58.036 56.400 0.051 0.000 0.801 505 E CB -0.075 29.635 29.700 0.017 0.000 0.743 505 E HN 0.319 nan 8.360 nan 0.000 0.453 506 D N -0.563 119.832 120.400 -0.008 0.000 2.123 506 D HA -0.087 4.553 4.640 0.000 0.000 0.200 506 D C 1.941 178.242 176.300 0.001 0.000 0.976 506 D CA 1.187 55.175 54.000 -0.021 0.000 0.831 506 D CB -0.464 40.302 40.800 -0.056 0.000 0.974 506 D HN 0.093 nan 8.370 nan 0.000 0.469 507 T N 0.686 115.252 114.554 0.021 0.000 2.746 507 T HA -0.168 4.182 4.350 0.000 0.000 0.267 507 T C 1.744 176.486 174.700 0.070 0.000 1.039 507 T CA 1.323 63.456 62.100 0.055 0.000 1.142 507 T CB -0.342 68.595 68.868 0.116 0.000 0.866 507 T HN 0.073 nan 8.240 nan 0.000 0.444 508 N N 0.722 119.470 118.700 0.080 0.000 2.223 508 N HA 0.022 4.762 4.740 0.000 0.000 0.185 508 N C 1.658 177.196 175.510 0.047 0.000 1.016 508 N CA 0.774 53.859 53.050 0.059 0.000 0.863 508 N CB -0.396 38.121 38.487 0.051 0.000 0.983 508 N HN 0.325 nan 8.380 nan 0.000 0.429 509 L N -0.750 120.497 121.223 0.039 0.000 2.141 509 L HA -0.167 4.173 4.340 0.000 0.000 0.209 509 L C 2.048 178.951 176.870 0.054 0.000 1.094 509 L CA 0.659 55.521 54.840 0.036 0.000 0.763 509 L CB -0.226 41.839 42.059 0.010 0.000 0.908 509 L HN 0.368 nan 8.230 nan 0.000 0.437 510 C N -0.969 118.359 119.300 0.046 0.000 2.475 510 C HA 0.006 4.466 4.460 0.000 0.000 0.279 510 C C 3.045 178.094 174.990 0.099 0.000 1.322 510 C CA 0.482 59.539 59.018 0.065 0.000 1.734 510 C CB -0.795 26.966 27.740 0.035 0.000 2.005 510 C HN 0.603 nan 8.230 nan 0.000 0.495 511 A N 0.937 123.800 122.820 0.072 0.000 1.855 511 A HA -0.096 4.224 4.320 0.000 0.000 0.215 511 A C 2.014 179.635 177.584 0.061 0.000 1.191 511 A CA 1.496 53.568 52.037 0.059 0.000 0.613 511 A CB -0.666 18.360 19.000 0.044 0.000 0.829 511 A HN 0.543 nan 8.150 nan 0.000 0.442 512 I N -1.006 119.601 120.570 0.062 0.000 2.248 512 I HA -0.329 3.841 4.170 0.000 0.000 0.248 512 I C 2.518 178.678 176.117 0.072 0.000 1.107 512 I CA 2.064 63.396 61.300 0.054 0.000 1.373 512 I CB -0.545 37.486 38.000 0.052 0.000 1.055 512 I HN 0.576 nan 8.210 nan 0.000 0.418 513 H N 1.171 120.245 119.070 0.007 0.000 2.387 513 H HA -0.059 4.497 4.556 0.000 0.000 0.299 513 H C 1.939 177.271 175.328 0.006 0.000 1.090 513 H CA 1.591 57.642 56.048 0.006 0.000 1.332 513 H CB 0.074 29.840 29.762 0.006 0.000 1.386 513 H HN 0.303 nan 8.280 nan 0.000 0.516 514 A N 0.084 122.920 122.820 0.027 0.000 2.276 514 A HA 0.119 4.439 4.320 0.000 0.000 0.212 514 A C 0.468 178.027 177.584 -0.042 0.000 1.230 514 A CA 0.269 52.290 52.037 -0.027 0.000 0.844 514 A CB -0.152 18.869 19.000 0.034 0.000 0.860 514 A HN 0.414 nan 8.150 nan 0.000 0.486 515 K N -0.803 119.569 120.400 -0.047 0.000 3.192 515 K HA -0.151 4.169 4.320 0.000 0.000 0.278 515 K C -0.274 176.319 176.600 -0.013 0.000 1.164 515 K CA 0.984 57.250 56.287 -0.035 0.000 0.816 515 K CB -1.589 30.883 32.500 -0.047 0.000 1.256 515 K HN 0.772 nan 8.250 nan 0.000 0.497 516 R N -0.704 119.797 120.500 0.001 0.000 2.919 516 R HA 0.524 4.864 4.340 0.000 0.000 0.260 516 R C 1.362 177.668 176.300 0.009 0.000 1.067 516 R CA -0.159 55.944 56.100 0.005 0.000 1.003 516 R CB 1.311 31.618 30.300 0.011 0.000 1.192 516 R HN -0.008 nan 8.270 nan 0.000 0.488 517 V N -3.482 116.435 119.914 0.005 0.000 3.502 517 V HA 0.227 4.347 4.120 0.000 0.000 0.288 517 V C 0.145 176.239 176.094 0.000 0.000 1.461 517 V CA 0.021 62.323 62.300 0.003 0.000 1.029 517 V CB 1.113 32.935 31.823 -0.001 0.000 0.843 517 V HN 0.566 nan 8.190 nan 0.000 0.438 518 T N 5.097 119.652 114.554 0.003 0.000 2.733 518 T HA 0.611 4.962 4.350 0.000 0.000 0.294 518 T C 0.139 174.845 174.700 0.011 0.000 0.956 518 T CA -0.054 62.046 62.100 0.000 0.000 0.987 518 T CB 1.127 69.996 68.868 0.001 0.000 0.920 518 T HN 0.565 nan 8.240 nan 0.000 0.470 519 I N 2.018 122.594 120.570 0.009 0.000 2.452 519 I HA 0.443 4.613 4.170 0.000 0.000 0.287 519 I C -0.116 176.027 176.117 0.042 0.000 1.079 519 I CA -0.341 60.981 61.300 0.036 0.000 1.387 519 I CB 0.189 38.222 38.000 0.055 0.000 1.404 519 I HN 0.449 nan 8.210 nan 0.000 0.522 520 M N 6.469 126.097 119.600 0.047 0.000 2.705 520 M HA 0.434 4.914 4.480 0.000 0.000 0.311 520 M C -1.774 174.559 176.300 0.055 0.000 1.214 520 M CA -1.659 53.667 55.300 0.044 0.000 0.920 520 M CB 1.346 33.966 32.600 0.033 0.000 1.687 520 M HN 0.242 nan 8.290 nan 0.000 0.481 521 P HA -0.255 nan 4.420 nan 0.000 0.216 521 P C 0.927 178.251 177.300 0.040 0.000 1.157 521 P CA 1.765 64.894 63.100 0.049 0.000 0.880 521 P CB -0.153 31.570 31.700 0.039 0.000 0.791 522 K N -0.791 119.630 120.400 0.034 0.000 2.103 522 K HA -0.192 4.128 4.320 0.000 0.000 0.207 522 K C 1.504 178.123 176.600 0.031 0.000 1.048 522 K CA 1.855 58.160 56.287 0.030 0.000 0.930 522 K CB -0.984 31.533 32.500 0.028 0.000 0.716 522 K HN 0.066 nan 8.250 nan 0.000 0.444 523 D N 1.515 121.938 120.400 0.039 0.000 2.123 523 D HA -0.121 4.519 4.640 0.000 0.000 0.196 523 D C 2.085 178.403 176.300 0.030 0.000 0.992 523 D CA 1.264 55.289 54.000 0.041 0.000 0.833 523 D CB -0.120 40.713 40.800 0.054 0.000 0.954 523 D HN 0.323 nan 8.370 nan 0.000 0.455 524 I N 0.642 121.232 120.570 0.033 0.000 2.286 524 I HA -0.271 3.899 4.170 0.000 0.000 0.248 524 I C 2.399 178.514 176.117 -0.002 0.000 1.115 524 I CA 0.983 62.287 61.300 0.007 0.000 1.392 524 I CB -0.196 37.811 38.000 0.012 0.000 1.065 524 I HN -0.003 nan 8.210 nan 0.000 0.418 525 Q N 0.481 120.288 119.800 0.011 0.000 1.965 525 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 525 Q C 2.238 178.241 176.000 0.005 0.000 0.981 525 Q CA 1.588 57.397 55.803 0.010 0.000 0.834 525 Q CB -0.365 28.383 28.738 0.015 0.000 0.900 525 Q HN 0.313 nan 8.270 nan 0.000 0.426 526 L N 0.792 122.019 121.223 0.008 0.000 2.034 526 L HA -0.295 4.045 4.340 0.000 0.000 0.217 526 L C 2.085 178.949 176.870 -0.010 0.000 1.077 526 L CA 2.468 57.309 54.840 0.002 0.000 0.769 526 L CB -0.983 41.080 42.059 0.006 0.000 0.890 526 L HN 0.238 nan 8.230 nan 0.000 0.435 527 A N -0.502 122.310 122.820 -0.014 0.000 1.865 527 A HA -0.242 4.078 4.320 0.000 0.000 0.217 527 A C 2.415 179.982 177.584 -0.027 0.000 1.191 527 A CA 2.066 54.086 52.037 -0.028 0.000 0.623 527 A CB -0.612 18.364 19.000 -0.039 0.000 0.826 527 A HN 0.567 nan 8.150 nan 0.000 0.444 528 R N -1.272 119.216 120.500 -0.020 0.000 2.092 528 R HA -0.101 4.239 4.340 0.000 0.000 0.231 528 R C 2.462 178.764 176.300 0.003 0.000 1.119 528 R CA 1.396 57.494 56.100 -0.003 0.000 0.970 528 R CB -0.272 30.036 30.300 0.013 0.000 0.864 528 R HN 0.533 nan 8.270 nan 0.000 0.440 529 R N 1.324 121.824 120.500 0.000 0.000 2.097 529 R HA -0.120 4.220 4.340 0.000 0.000 0.236 529 R C 2.064 178.362 176.300 -0.003 0.000 1.135 529 R CA 1.679 57.780 56.100 0.001 0.000 0.934 529 R CB -0.459 29.842 30.300 0.001 0.000 0.846 529 R HN 0.145 nan 8.270 nan 0.000 0.431 530 I N 0.320 120.884 120.570 -0.010 0.000 2.361 530 I HA -0.261 3.909 4.170 0.000 0.000 0.251 530 I C 2.173 178.283 176.117 -0.011 0.000 1.133 530 I CA 1.292 62.583 61.300 -0.015 0.000 1.413 530 I CB -0.200 37.784 38.000 -0.027 0.000 1.073 530 I HN 0.215 nan 8.210 nan 0.000 0.424 531 R N 0.591 121.086 120.500 -0.008 0.000 2.189 531 R HA 0.002 4.342 4.340 0.000 0.000 0.218 531 R C 1.582 177.887 176.300 0.008 0.000 1.074 531 R CA 0.855 56.955 56.100 -0.001 0.000 0.991 531 R CB -0.161 30.141 30.300 0.004 0.000 0.883 531 R HN 0.519 nan 8.270 nan 0.000 0.457 532 G N 0.496 109.300 108.800 0.008 0.000 2.157 532 G HA2 -0.278 3.682 3.960 0.000 0.000 0.239 532 G HA3 -0.278 3.682 3.960 0.000 0.000 0.239 532 G C 0.549 175.458 174.900 0.016 0.000 0.982 532 G CA 0.389 45.495 45.100 0.010 0.000 0.650 532 G HN 0.406 nan 8.290 nan 0.000 0.527 533 E N 0.332 120.547 120.200 0.024 0.000 2.021 533 E HA 0.038 4.388 4.350 0.000 0.000 0.189 533 E C 1.482 178.097 176.600 0.024 0.000 0.980 533 E CA 0.317 56.737 56.400 0.033 0.000 0.803 533 E CB -0.144 29.594 29.700 0.063 0.000 0.766 533 E HN 0.736 nan 8.360 nan 0.000 0.449 534 R N 0.930 121.443 120.500 0.022 0.000 3.216 534 R HA -0.157 4.183 4.340 0.000 0.000 0.173 534 R C -0.724 175.585 176.300 0.015 0.000 0.831 534 R CA 0.819 56.929 56.100 0.017 0.000 0.863 534 R CB -0.575 29.732 30.300 0.012 0.000 1.037 534 R HN 0.121 nan 8.270 nan 0.000 0.328 535 A N 0.000 122.829 122.820 0.016 0.000 2.254 535 A HA 0.000 4.320 4.320 0.000 0.000 0.244 535 A CA 0.000 52.045 52.037 0.014 0.000 0.836 535 A CB 0.000 19.009 19.000 0.015 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486