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 1nlx_1_A DATA FIRST_RESID 404 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 404 A HA 0.000 nan 4.320 nan 0.000 0.244 404 A C 0.000 177.586 177.584 0.003 0.000 1.274 404 A CA 0.000 52.039 52.037 0.004 0.000 0.836 404 A CB 0.000 19.002 19.000 0.003 0.000 0.831 405 T N 1.621 116.176 114.554 0.002 0.000 3.051 405 T HA 0.023 4.369 4.350 -0.008 0.000 0.269 405 T C 1.613 176.315 174.700 0.002 0.000 1.127 405 T CA 2.028 64.128 62.100 0.000 0.000 1.107 405 T CB -0.474 68.393 68.868 -0.001 0.000 0.898 405 T HN 0.629 nan 8.240 nan 0.000 0.517 406 T N 1.533 116.089 114.554 0.005 0.000 2.812 406 T HA -0.064 4.282 4.350 -0.008 0.000 0.264 406 T C 1.924 176.630 174.700 0.010 0.000 1.042 406 T CA 0.928 63.033 62.100 0.007 0.000 1.140 406 T CB -0.184 68.689 68.868 0.008 0.000 0.870 406 T HN 0.241 nan 8.240 nan 0.000 0.445 407 E N 1.447 121.653 120.200 0.010 0.000 2.085 407 E HA -0.142 4.203 4.350 -0.008 0.000 0.194 407 E C 2.130 178.738 176.600 0.013 0.000 0.994 407 E CA 1.339 57.746 56.400 0.013 0.000 0.801 407 E CB -0.233 29.474 29.700 0.012 0.000 0.743 407 E HN 0.616 nan 8.360 nan 0.000 0.453 408 E N -0.288 119.917 120.200 0.008 0.000 2.051 408 E HA -0.238 4.108 4.350 -0.008 0.000 0.192 408 E C 2.125 178.728 176.600 0.006 0.000 0.991 408 E CA 1.258 57.661 56.400 0.004 0.000 0.799 408 E CB -0.011 29.687 29.700 -0.004 0.000 0.748 408 E HN 0.339 nan 8.360 nan 0.000 0.449 409 Q N 0.409 120.212 119.800 0.006 0.000 2.030 409 Q HA -0.242 4.094 4.340 -0.008 0.000 0.204 409 Q C 2.273 178.285 176.000 0.020 0.000 0.986 409 Q CA 1.782 57.591 55.803 0.009 0.000 0.843 409 Q CB -0.220 28.523 28.738 0.009 0.000 0.904 409 Q HN 0.116 nan 8.270 nan 0.000 0.420 410 K N 0.858 121.272 120.400 0.023 0.000 2.044 410 K HA -0.188 4.127 4.320 -0.008 0.000 0.210 410 K C 2.045 178.670 176.600 0.042 0.000 1.049 410 K CA 1.190 57.497 56.287 0.032 0.000 0.927 410 K CB -0.151 32.366 32.500 0.029 0.000 0.713 410 K HN 0.153 nan 8.250 nan 0.000 0.443 411 L N 0.947 122.193 121.223 0.038 0.000 2.083 411 L HA -0.203 4.132 4.340 -0.008 0.000 0.209 411 L C 2.361 179.267 176.870 0.060 0.000 1.083 411 L CA 0.653 55.523 54.840 0.050 0.000 0.752 411 L CB -0.378 41.704 42.059 0.039 0.000 0.899 411 L HN 0.271 nan 8.230 nan 0.000 0.433 412 I N -0.345 120.249 120.570 0.040 0.000 2.286 412 I HA -0.217 3.948 4.170 -0.008 0.000 0.248 412 I C 2.555 178.719 176.117 0.079 0.000 1.115 412 I CA 1.244 62.567 61.300 0.039 0.000 1.392 412 I CB -1.082 36.922 38.000 0.007 0.000 1.065 412 I HN 0.320 nan 8.210 nan 0.000 0.418 413 E N 1.166 121.409 120.200 0.073 0.000 2.058 413 E HA -0.206 4.140 4.350 -0.008 0.000 0.194 413 E C 1.788 178.461 176.600 0.122 0.000 0.997 413 E CA 1.248 57.702 56.400 0.089 0.000 0.801 413 E CB -0.432 29.308 29.700 0.067 0.000 0.746 413 E HN 0.490 nan 8.360 nan 0.000 0.450 414 D N 0.613 121.082 120.400 0.114 0.000 2.104 414 D HA -0.115 4.520 4.640 -0.008 0.000 0.194 414 D C 2.219 178.639 176.300 0.200 0.000 0.994 414 D CA 0.834 54.914 54.000 0.133 0.000 0.830 414 D CB -0.400 40.464 40.800 0.108 0.000 0.959 414 D HN -0.001 nan 8.370 nan 0.000 0.452 415 V N 1.387 121.434 119.914 0.222 0.000 2.252 415 V HA -0.303 3.813 4.120 -0.008 0.000 0.249 415 V C 2.264 178.633 176.094 0.459 0.000 1.056 415 V CA 2.024 64.533 62.300 0.348 0.000 1.022 415 V CB -0.676 31.327 31.823 0.300 0.000 0.641 415 V HN 0.160 nan 8.190 nan 0.000 0.445 416 N N 0.198 119.118 118.700 0.366 0.000 2.104 416 N HA -0.171 4.565 4.740 -0.008 0.000 0.190 416 N C 1.723 177.472 175.510 0.398 0.000 1.024 416 N CA 1.719 55.031 53.050 0.437 0.000 0.853 416 N CB -0.358 38.303 38.487 0.290 0.000 1.008 416 N HN 0.445 nan 8.380 nan 0.000 0.424 417 A N -0.354 122.630 122.820 0.273 0.000 1.883 417 A HA -0.138 4.177 4.320 -0.008 0.000 0.217 417 A C 2.365 180.087 177.584 0.231 0.000 1.186 417 A CA 2.117 54.276 52.037 0.203 0.000 0.624 417 A CB -1.064 18.025 19.000 0.149 0.000 0.822 417 A HN 0.383 nan 8.150 nan 0.000 0.444 418 S N -0.944 114.934 115.700 0.297 0.000 2.370 418 S HA -0.152 4.314 4.470 -0.008 0.000 0.226 418 S C 1.675 176.548 174.600 0.454 0.000 1.033 418 S CA 1.524 59.924 58.200 0.332 0.000 1.011 418 S CB -0.548 62.863 63.200 0.351 0.000 0.852 418 S HN 0.636 nan 8.310 nan 0.000 0.457 419 F N 2.864 123.026 119.950 0.353 0.000 2.051 419 F HA -0.076 4.446 4.527 -0.008 0.000 0.296 419 F C 2.359 178.214 175.800 0.092 0.000 1.122 419 F CA 1.481 59.523 58.000 0.070 0.000 1.201 419 F CB -0.600 38.420 39.000 0.034 0.000 0.978 419 F HN -0.046 nan 8.300 nan 0.000 0.472 420 R N 0.741 121.193 120.500 -0.081 0.000 2.105 420 R HA -0.064 4.271 4.340 -0.008 0.000 0.239 420 R C 2.354 178.602 176.300 -0.087 0.000 1.135 420 R CA 1.523 57.496 56.100 -0.212 0.000 0.967 420 R CB -1.210 29.073 30.300 -0.029 0.000 0.861 420 R HN 0.430 nan 8.270 nan 0.000 0.442 421 A N -0.118 122.716 122.820 0.024 0.000 1.873 421 A HA -0.048 4.267 4.320 -0.008 0.000 0.215 421 A C 2.323 179.929 177.584 0.036 0.000 1.186 421 A CA 1.738 53.797 52.037 0.036 0.000 0.616 421 A CB -1.044 17.996 19.000 0.067 0.000 0.823 421 A HN 0.407 nan 8.150 nan 0.000 0.442 422 A N -0.587 122.275 122.820 0.071 0.000 1.908 422 A HA -0.174 4.142 4.320 -0.008 0.000 0.218 422 A C 2.271 179.963 177.584 0.180 0.000 1.181 422 A CA 1.903 53.976 52.037 0.059 0.000 0.627 422 A CB -0.589 18.381 19.000 -0.051 0.000 0.818 422 A HN 0.534 nan 8.150 nan 0.000 0.445 423 M N -0.658 119.036 119.600 0.157 0.000 2.108 423 M HA -0.229 4.247 4.480 -0.008 0.000 0.261 423 M C 2.528 178.865 176.300 0.062 0.000 1.066 423 M CA 1.539 56.907 55.300 0.114 0.000 1.107 423 M CB -0.471 32.001 32.600 -0.213 0.000 1.356 423 M HN 0.522 nan 8.290 nan 0.000 0.406 424 A N -0.353 122.473 122.820 0.010 0.000 1.940 424 A HA -0.167 4.148 4.320 -0.008 0.000 0.219 424 A C 2.073 179.657 177.584 0.000 0.000 1.176 424 A CA 2.226 54.263 52.037 -0.000 0.000 0.631 424 A CB -1.185 17.812 19.000 -0.005 0.000 0.814 424 A HN 0.477 nan 8.150 nan 0.000 0.446 425 T N -0.818 113.741 114.554 0.008 0.000 2.897 425 T HA -0.104 4.241 4.350 -0.008 0.000 0.271 425 T C 1.733 176.414 174.700 -0.032 0.000 1.084 425 T CA 1.801 63.894 62.100 -0.012 0.000 1.123 425 T CB -0.359 68.498 68.868 -0.018 0.000 0.865 425 T HN 0.502 nan 8.240 nan 0.000 0.496 426 T N 0.952 115.485 114.554 -0.035 0.000 3.148 426 T HA 0.315 4.661 4.350 -0.008 0.000 0.253 426 T C 2.038 176.683 174.700 -0.091 0.000 1.134 426 T CA 0.546 62.578 62.100 -0.113 0.000 1.051 426 T CB -0.406 68.314 68.868 -0.246 0.000 0.959 426 T HN 0.399 nan 8.240 nan 0.000 0.525 427 A N 2.494 125.286 122.820 -0.047 0.000 1.882 427 A HA -0.223 4.092 4.320 -0.008 0.000 0.220 427 A C 1.734 179.298 177.584 -0.034 0.000 1.253 427 A CA 2.473 54.491 52.037 -0.032 0.000 0.664 427 A CB -0.567 18.420 19.000 -0.021 0.000 0.838 427 A HN 0.633 nan 8.150 nan 0.000 0.460 428 N N -1.824 116.855 118.700 -0.036 0.000 2.235 428 N HA 0.293 5.029 4.740 -0.008 0.000 0.231 428 N C -0.261 175.226 175.510 -0.038 0.000 1.177 428 N CA 0.426 53.457 53.050 -0.031 0.000 0.874 428 N CB 1.284 39.757 38.487 -0.023 0.000 1.097 428 N HN 0.453 nan 8.380 nan 0.000 0.518 429 V N 0.027 119.908 119.914 -0.055 0.000 2.583 429 V HA 0.516 4.632 4.120 -0.008 0.000 0.287 429 V C -2.301 173.760 176.094 -0.056 0.000 1.051 429 V CA -2.017 60.249 62.300 -0.057 0.000 1.010 429 V CB 0.911 32.689 31.823 -0.075 0.000 0.988 429 V HN 0.015 nan 8.190 nan 0.000 0.478 430 P HA 0.222 nan 4.420 nan 0.000 0.268 430 P C -2.316 174.964 177.300 -0.034 0.000 1.204 430 P CA -1.168 61.914 63.100 -0.028 0.000 0.768 430 P CB 0.434 32.123 31.700 -0.017 0.000 0.842 431 P HA -0.316 nan 4.420 nan 0.000 0.222 431 P C 1.520 178.821 177.300 0.002 0.000 1.159 431 P CA 2.860 65.953 63.100 -0.013 0.000 0.920 431 P CB -0.508 31.198 31.700 0.011 0.000 0.793 432 A N -1.114 121.713 122.820 0.012 0.000 2.076 432 A HA -0.213 4.103 4.320 -0.008 0.000 0.220 432 A C 1.668 179.269 177.584 0.028 0.000 1.160 432 A CA 2.171 54.224 52.037 0.028 0.000 0.653 432 A CB -1.100 17.913 19.000 0.022 0.000 0.801 432 A HN 0.159 nan 8.150 nan 0.000 0.455 433 D N -1.205 119.193 120.400 -0.002 0.000 2.360 433 D HA 0.077 4.712 4.640 -0.008 0.000 0.210 433 D C 1.669 177.938 176.300 -0.050 0.000 1.047 433 D CA 0.327 54.317 54.000 -0.016 0.000 0.854 433 D CB 0.007 40.789 40.800 -0.029 0.000 0.936 433 D HN 0.423 nan 8.370 nan 0.000 0.514 434 K N 0.044 120.388 120.400 -0.092 0.000 2.032 434 K HA -0.191 4.125 4.320 -0.008 0.000 0.209 434 K C 1.928 178.399 176.600 -0.214 0.000 1.048 434 K CA 0.983 57.116 56.287 -0.257 0.000 0.927 434 K CB -0.203 32.032 32.500 -0.441 0.000 0.712 434 K HN 0.124 nan 8.250 nan 0.000 0.441 435 Y N 2.336 122.569 120.300 -0.112 0.000 2.145 435 Y HA -0.245 4.303 4.550 -0.004 0.000 0.286 435 Y C 1.851 177.815 175.900 0.108 0.000 1.145 435 Y CA 1.559 59.717 58.100 0.095 0.000 1.148 435 Y CB -0.130 38.432 38.460 0.169 0.000 0.981 435 Y HN -0.047 nan 8.280 nan 0.000 0.507 436 K N -0.747 119.608 120.400 -0.074 0.000 2.001 436 K HA -0.207 4.108 4.320 -0.008 0.000 0.214 436 K C 1.997 178.494 176.600 -0.172 0.000 1.050 436 K CA 2.493 58.688 56.287 -0.152 0.000 0.934 436 K CB -0.709 31.757 32.500 -0.055 0.000 0.718 436 K HN 0.277 nan 8.250 nan 0.000 0.443 437 T N 1.394 115.878 114.554 -0.116 0.000 2.635 437 T HA -0.215 4.131 4.350 -0.008 0.000 0.267 437 T C 1.566 176.195 174.700 -0.118 0.000 1.040 437 T CA 1.763 63.798 62.100 -0.108 0.000 1.156 437 T CB -0.507 68.304 68.868 -0.095 0.000 0.863 437 T HN 0.261 nan 8.240 nan 0.000 0.430 438 F N 2.134 121.952 119.950 -0.219 0.000 2.069 438 F HA -0.125 4.400 4.527 -0.003 0.000 0.298 438 F C 2.503 178.202 175.800 -0.168 0.000 1.113 438 F CA 1.672 59.571 58.000 -0.169 0.000 1.214 438 F CB -0.395 38.554 39.000 -0.085 0.000 0.978 438 F HN 0.074 nan 8.300 nan 0.000 0.474 439 E N 0.571 120.484 120.200 -0.479 0.000 2.070 439 E HA -0.285 4.060 4.350 -0.008 0.000 0.197 439 E C 2.322 178.712 176.600 -0.351 0.000 1.004 439 E CA 1.413 57.517 56.400 -0.495 0.000 0.805 439 E CB -0.514 28.899 29.700 -0.478 0.000 0.744 439 E HN 0.527 nan 8.360 nan 0.000 0.451 440 A N 1.159 123.814 122.820 -0.274 0.000 1.877 440 A HA -0.129 4.186 4.320 -0.008 0.000 0.216 440 A C 2.411 179.879 177.584 -0.194 0.000 1.186 440 A CA 2.256 54.176 52.037 -0.196 0.000 0.620 440 A CB -0.737 18.174 19.000 -0.148 0.000 0.822 440 A HN 0.360 nan 8.150 nan 0.000 0.443 441 A N -1.513 121.180 122.820 -0.213 0.000 1.902 441 A HA -0.041 4.274 4.320 -0.008 0.000 0.217 441 A C 2.049 179.540 177.584 -0.154 0.000 1.181 441 A CA 1.696 53.635 52.037 -0.162 0.000 0.623 441 A CB -0.678 18.241 19.000 -0.135 0.000 0.818 441 A HN 0.623 nan 8.150 nan 0.000 0.443 442 F N 1.340 120.983 119.950 -0.511 0.000 2.206 442 F HA -0.071 4.450 4.527 -0.011 0.000 0.298 442 F C 2.438 178.079 175.800 -0.265 0.000 1.090 442 F CA 1.914 59.636 58.000 -0.463 0.000 1.323 442 F CB -0.799 37.663 39.000 -0.897 0.000 1.028 442 F HN 0.198 nan 8.300 nan 0.000 0.492 443 T N 0.148 114.524 114.554 -0.297 0.000 2.759 443 T HA -0.160 4.185 4.350 -0.008 0.000 0.269 443 T C 2.208 176.742 174.700 -0.277 0.000 1.042 443 T CA 1.549 63.469 62.100 -0.299 0.000 1.140 443 T CB -0.599 68.157 68.868 -0.187 0.000 0.864 443 T HN 0.090 nan 8.240 nan 0.000 0.455 444 V N 2.304 122.094 119.914 -0.207 0.000 2.216 444 V HA -0.202 3.914 4.120 -0.008 0.000 0.243 444 V C 2.777 178.778 176.094 -0.154 0.000 1.044 444 V CA 2.193 64.403 62.300 -0.149 0.000 0.995 444 V CB -1.205 30.555 31.823 -0.104 0.000 0.633 444 V HN 0.632 nan 8.190 nan 0.000 0.446 445 S N -0.090 115.526 115.700 -0.141 0.000 2.402 445 S HA -0.232 4.234 4.470 -0.008 0.000 0.233 445 S C 1.999 176.508 174.600 -0.151 0.000 1.030 445 S CA 1.748 59.891 58.200 -0.095 0.000 1.003 445 S CB -0.697 62.498 63.200 -0.008 0.000 0.813 445 S HN 0.489 nan 8.310 nan 0.000 0.477 446 S N 2.290 117.767 115.700 -0.371 0.000 2.359 446 S HA -0.084 4.382 4.470 -0.008 0.000 0.224 446 S C 1.914 176.410 174.600 -0.174 0.000 1.035 446 S CA 1.384 59.340 58.200 -0.408 0.000 1.018 446 S CB -0.320 62.349 63.200 -0.885 0.000 0.876 446 S HN 0.611 nan 8.310 nan 0.000 0.448 447 K N 0.847 121.143 120.400 -0.173 0.000 2.063 447 K HA -0.141 4.174 4.320 -0.008 0.000 0.208 447 K C 2.422 179.002 176.600 -0.032 0.000 1.048 447 K CA 1.175 57.410 56.287 -0.086 0.000 0.928 447 K CB -0.199 32.248 32.500 -0.088 0.000 0.713 447 K HN 0.216 nan 8.250 nan 0.000 0.442 448 R N 1.438 121.918 120.500 -0.032 0.000 2.080 448 R HA -0.156 4.180 4.340 -0.008 0.000 0.236 448 R C 1.808 178.124 176.300 0.026 0.000 1.137 448 R CA 2.060 58.159 56.100 -0.002 0.000 0.943 448 R CB -0.269 30.031 30.300 0.000 0.000 0.846 448 R HN 0.307 nan 8.270 nan 0.000 0.431 449 N N 0.173 118.900 118.700 0.045 0.000 2.061 449 N HA -0.222 4.514 4.740 -0.008 0.000 0.193 449 N C 1.780 177.348 175.510 0.096 0.000 1.030 449 N CA 1.221 54.324 53.050 0.089 0.000 0.856 449 N CB -0.167 38.409 38.487 0.148 0.000 1.023 449 N HN 0.092 nan 8.380 nan 0.000 0.424 450 L N 1.229 122.516 121.223 0.108 0.000 2.046 450 L HA -0.104 4.232 4.340 -0.008 0.000 0.208 450 L C 2.218 179.128 176.870 0.067 0.000 1.077 450 L CA 1.380 56.289 54.840 0.115 0.000 0.747 450 L CB -0.723 41.412 42.059 0.128 0.000 0.896 450 L HN 0.125 nan 8.230 nan 0.000 0.432 451 A N -1.005 121.841 122.820 0.044 0.000 1.902 451 A HA -0.229 4.086 4.320 -0.008 0.000 0.217 451 A C 1.974 179.577 177.584 0.031 0.000 1.181 451 A CA 1.882 53.937 52.037 0.030 0.000 0.623 451 A CB -0.841 18.169 19.000 0.017 0.000 0.818 451 A HN 0.478 nan 8.150 nan 0.000 0.443 452 D N 0.021 120.442 120.400 0.036 0.000 2.123 452 D HA -0.038 4.597 4.640 -0.008 0.000 0.196 452 D C 2.206 178.527 176.300 0.034 0.000 0.992 452 D CA 1.558 55.578 54.000 0.034 0.000 0.833 452 D CB -0.261 40.563 40.800 0.040 0.000 0.954 452 D HN 0.435 nan 8.370 nan 0.000 0.455 453 A N 0.235 123.081 122.820 0.043 0.000 1.877 453 A HA -0.153 4.163 4.320 -0.008 0.000 0.216 453 A C 2.406 180.008 177.584 0.030 0.000 1.186 453 A CA 1.246 53.306 52.037 0.037 0.000 0.620 453 A CB -0.865 18.162 19.000 0.046 0.000 0.822 453 A HN 0.147 nan 8.150 nan 0.000 0.443 454 V N 0.960 120.894 119.914 0.033 0.000 2.453 454 V HA -0.255 3.861 4.120 -0.008 0.000 0.252 454 V C 2.732 178.838 176.094 0.020 0.000 1.068 454 V CA 2.424 64.739 62.300 0.026 0.000 1.070 454 V CB -0.753 31.085 31.823 0.026 0.000 0.664 454 V HN 0.823 nan 8.190 nan 0.000 0.461 455 S N -1.908 113.804 115.700 0.020 0.000 2.497 455 S HA 0.115 4.581 4.470 -0.008 0.000 0.218 455 S C 1.702 176.311 174.600 0.015 0.000 1.023 455 S CA -0.290 57.919 58.200 0.016 0.000 0.913 455 S CB 0.125 63.334 63.200 0.015 0.000 0.800 455 S HN 0.456 nan 8.310 nan 0.000 0.505 456 K N 1.665 122.075 120.400 0.017 0.000 2.276 456 K HA 0.435 4.751 4.320 -0.008 0.000 0.198 456 K C 0.425 177.033 176.600 0.014 0.000 1.052 456 K CA 0.854 57.150 56.287 0.016 0.000 0.984 456 K CB 0.457 32.968 32.500 0.019 0.000 0.836 456 K HN 0.391 nan 8.250 nan 0.000 0.490 457 A N 2.428 125.257 122.820 0.015 0.000 3.307 457 A HA 0.267 4.582 4.320 -0.008 0.000 0.289 457 A C -2.205 175.386 177.584 0.011 0.000 1.138 457 A CA -0.861 51.183 52.037 0.011 0.000 0.860 457 A CB 0.751 19.756 19.000 0.010 0.000 1.318 457 A HN -0.151 nan 8.150 nan 0.000 0.551 458 P HA -0.274 nan 4.420 nan 0.000 0.216 458 P C 1.000 178.306 177.300 0.009 0.000 1.150 458 P CA 1.748 64.855 63.100 0.013 0.000 0.843 458 P CB 0.201 31.907 31.700 0.012 0.000 0.787 459 Q N -0.103 119.699 119.800 0.004 0.000 2.234 459 Q HA -0.122 4.214 4.340 -0.008 0.000 0.206 459 Q C 2.129 178.126 176.000 -0.005 0.000 0.980 459 Q CA 0.964 56.767 55.803 -0.000 0.000 0.869 459 Q CB -1.727 27.009 28.738 -0.003 0.000 0.912 459 Q HN 0.255 nan 8.270 nan 0.000 0.436 460 L N -0.290 120.930 121.223 -0.005 0.000 2.313 460 L HA 0.004 4.340 4.340 -0.008 0.000 0.214 460 L C 1.654 178.517 176.870 -0.012 0.000 1.119 460 L CA 0.768 55.599 54.840 -0.015 0.000 0.809 460 L CB -0.108 41.944 42.059 -0.011 0.000 0.933 460 L HN 0.080 nan 8.230 nan 0.000 0.449 461 V N 1.735 121.653 119.914 0.007 0.000 2.233 461 V HA -0.194 3.921 4.120 -0.008 0.000 0.247 461 V C -0.105 176.001 176.094 0.020 0.000 1.050 461 V CA 2.420 64.735 62.300 0.024 0.000 1.010 461 V CB -2.053 29.791 31.823 0.036 0.000 0.637 461 V HN 0.421 nan 8.190 nan 0.000 0.444 462 P HA -0.188 nan 4.420 nan 0.000 0.218 462 P C 1.390 178.684 177.300 -0.010 0.000 1.148 462 P CA 1.590 64.698 63.100 0.013 0.000 0.822 462 P CB -0.029 31.677 31.700 0.010 0.000 0.784 463 K N -0.815 119.564 120.400 -0.034 0.000 2.025 463 K HA -0.090 4.225 4.320 -0.008 0.000 0.207 463 K C 2.225 178.753 176.600 -0.120 0.000 1.049 463 K CA 0.857 57.102 56.287 -0.070 0.000 0.933 463 K CB -0.712 31.743 32.500 -0.075 0.000 0.714 463 K HN 0.018 nan 8.250 nan 0.000 0.438 464 L N 2.103 123.246 121.223 -0.132 0.000 2.042 464 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 464 L C 1.693 178.411 176.870 -0.252 0.000 1.076 464 L CA 1.814 56.490 54.840 -0.272 0.000 0.749 464 L CB -0.606 41.349 42.059 -0.173 0.000 0.893 464 L HN 0.211 nan 8.230 nan 0.000 0.432 465 D N -0.903 119.502 120.400 0.008 0.000 2.178 465 D HA -0.184 4.452 4.640 -0.008 0.000 0.201 465 D C 2.054 178.421 176.300 0.112 0.000 0.980 465 D CA 0.775 54.876 54.000 0.170 0.000 0.842 465 D CB 0.137 41.026 40.800 0.149 0.000 0.948 465 D HN 0.354 nan 8.370 nan 0.000 0.472 466 E N 0.713 120.915 120.200 0.004 0.000 2.077 466 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 466 E C 2.409 178.975 176.600 -0.057 0.000 0.989 466 E CA 0.611 57.002 56.400 -0.014 0.000 0.800 466 E CB -0.140 29.532 29.700 -0.048 0.000 0.746 466 E HN 0.293 nan 8.360 nan 0.000 0.452 467 V N -1.320 118.484 119.914 -0.184 0.000 2.667 467 V HA -0.178 3.938 4.120 -0.008 0.000 0.252 467 V C 2.008 178.027 176.094 -0.126 0.000 1.065 467 V CA 1.212 63.333 62.300 -0.299 0.000 1.083 467 V CB -0.954 30.511 31.823 -0.597 0.000 0.692 467 V HN 0.223 nan 8.190 nan 0.000 0.468 468 Y N 1.098 121.435 120.300 0.062 0.000 2.163 468 Y HA -0.100 4.446 4.550 -0.007 0.000 0.288 468 Y C 2.900 178.875 175.900 0.126 0.000 1.136 468 Y CA 1.478 59.690 58.100 0.187 0.000 1.147 468 Y CB -0.293 38.349 38.460 0.303 0.000 0.987 468 Y HN 0.299 nan 8.280 nan 0.000 0.509 469 N N 0.383 119.272 118.700 0.316 0.000 2.166 469 N HA -0.172 4.563 4.740 -0.008 0.000 0.186 469 N C 1.903 177.492 175.510 0.132 0.000 1.019 469 N CA 1.206 54.406 53.050 0.251 0.000 0.856 469 N CB -0.520 38.074 38.487 0.178 0.000 0.993 469 N HN 0.356 nan 8.380 nan 0.000 0.426 470 A N 1.202 124.045 122.820 0.038 0.000 1.865 470 A HA -0.039 4.277 4.320 -0.008 0.000 0.217 470 A C 2.407 179.934 177.584 -0.094 0.000 1.191 470 A CA 2.179 54.200 52.037 -0.026 0.000 0.623 470 A CB -0.902 18.064 19.000 -0.057 0.000 0.826 470 A HN 0.332 nan 8.150 nan 0.000 0.444 471 A N -1.844 120.846 122.820 -0.216 0.000 1.898 471 A HA 0.001 4.317 4.320 -0.008 0.000 0.216 471 A C 2.099 179.489 177.584 -0.323 0.000 1.181 471 A CA 1.503 53.190 52.037 -0.583 0.000 0.620 471 A CB -0.736 17.396 19.000 -1.447 0.000 0.819 471 A HN 0.541 nan 8.150 nan 0.000 0.442 472 Y N 0.815 121.178 120.300 0.105 0.000 2.242 472 Y HA -0.126 4.418 4.550 -0.010 0.000 0.291 472 Y C 2.431 178.450 175.900 0.199 0.000 1.137 472 Y CA 1.157 59.474 58.100 0.362 0.000 1.181 472 Y CB -0.390 38.290 38.460 0.366 0.000 0.989 472 Y HN 0.328 nan 8.280 nan 0.000 0.527 473 N N -0.349 118.504 118.700 0.254 0.000 2.216 473 N HA -0.096 4.639 4.740 -0.008 0.000 0.183 473 N C 2.021 177.604 175.510 0.122 0.000 1.017 473 N CA 1.124 54.280 53.050 0.177 0.000 0.861 473 N CB -0.398 38.183 38.487 0.155 0.000 0.986 473 N HN 0.334 nan 8.380 nan 0.000 0.428 474 A N 1.173 123.972 122.820 -0.035 0.000 1.877 474 A HA 0.003 4.318 4.320 -0.008 0.000 0.216 474 A C 2.354 179.909 177.584 -0.048 0.000 1.186 474 A CA 1.940 53.864 52.037 -0.189 0.000 0.620 474 A CB -0.767 17.859 19.000 -0.624 0.000 0.822 474 A HN 0.307 nan 8.150 nan 0.000 0.443 475 A N -0.196 122.635 122.820 0.018 0.000 1.969 475 A HA -0.135 4.181 4.320 -0.008 0.000 0.218 475 A C 1.785 179.354 177.584 -0.024 0.000 1.169 475 A CA 2.017 54.033 52.037 -0.036 0.000 0.635 475 A CB -0.658 18.299 19.000 -0.072 0.000 0.810 475 A HN 0.564 nan 8.150 nan 0.000 0.445 476 D N -0.889 119.543 120.400 0.053 0.000 2.149 476 D HA -0.191 4.445 4.640 -0.008 0.000 0.198 476 D C 1.504 177.709 176.300 -0.158 0.000 0.990 476 D CA 1.371 55.347 54.000 -0.039 0.000 0.839 476 D CB -0.236 40.522 40.800 -0.071 0.000 0.948 476 D HN 0.593 nan 8.370 nan 0.000 0.460 477 H N -0.833 118.244 119.070 0.011 0.000 2.529 477 H HA 0.469 5.021 4.556 -0.007 0.000 0.277 477 H C 0.189 175.510 175.328 -0.011 0.000 1.004 477 H CA 0.298 56.346 56.048 -0.000 0.000 1.167 477 H CB 0.212 29.968 29.762 -0.009 0.000 1.445 477 H HN 0.118 nan 8.280 nan 0.000 0.554 478 A N 0.971 123.827 122.820 0.061 0.000 2.282 478 A HA 0.647 4.962 4.320 -0.008 0.000 0.319 478 A C 0.313 177.905 177.584 0.014 0.000 1.121 478 A CA -0.252 51.801 52.037 0.027 0.000 0.836 478 A CB 0.582 19.578 19.000 -0.007 0.000 1.146 478 A HN 0.295 nan 8.150 nan 0.000 0.494 479 A N 2.142 124.974 122.820 0.020 0.000 2.445 479 A HA 0.494 4.809 4.320 -0.008 0.000 0.242 479 A C -1.333 176.260 177.584 0.015 0.000 1.075 479 A CA -0.867 51.183 52.037 0.021 0.000 0.777 479 A CB -0.492 18.523 19.000 0.025 0.000 1.013 479 A HN 0.596 nan 8.150 nan 0.000 0.493 480 P HA -0.304 nan 4.420 nan 0.000 0.219 480 P C 1.095 178.420 177.300 0.042 0.000 1.158 480 P CA 2.302 65.424 63.100 0.037 0.000 0.895 480 P CB -0.023 31.705 31.700 0.047 0.000 0.792 481 E N -1.097 119.127 120.200 0.040 0.000 2.209 481 E HA -0.185 4.160 4.350 -0.008 0.000 0.196 481 E C 0.974 177.605 176.600 0.051 0.000 0.993 481 E CA 1.264 57.691 56.400 0.046 0.000 0.819 481 E CB -0.730 28.992 29.700 0.037 0.000 0.745 481 E HN 0.352 nan 8.360 nan 0.000 0.477 482 D N 0.759 121.178 120.400 0.033 0.000 2.392 482 D HA 0.043 4.679 4.640 -0.008 0.000 0.206 482 D C 1.378 177.677 176.300 -0.002 0.000 1.046 482 D CA 0.042 54.059 54.000 0.028 0.000 0.865 482 D CB 0.107 40.921 40.800 0.023 0.000 0.969 482 D HN 0.142 nan 8.370 nan 0.000 0.509 483 K N 0.685 121.047 120.400 -0.064 0.000 2.032 483 K HA -0.247 4.068 4.320 -0.008 0.000 0.218 483 K C 2.086 178.544 176.600 -0.237 0.000 1.054 483 K CA 1.432 57.559 56.287 -0.267 0.000 0.941 483 K CB -0.423 31.772 32.500 -0.509 0.000 0.720 483 K HN 0.121 nan 8.250 nan 0.000 0.449 484 Y N 1.981 122.193 120.300 -0.146 0.000 2.081 484 Y HA -0.277 4.268 4.550 -0.008 0.000 0.280 484 Y C 2.387 178.300 175.900 0.021 0.000 1.163 484 Y CA 1.937 60.064 58.100 0.045 0.000 1.135 484 Y CB -0.382 38.129 38.460 0.086 0.000 0.970 484 Y HN 0.186 nan 8.280 nan 0.000 0.498 485 E N -0.257 119.909 120.200 -0.056 0.000 2.110 485 E HA -0.204 4.142 4.350 -0.008 0.000 0.193 485 E C 2.260 178.830 176.600 -0.050 0.000 0.988 485 E CA 0.996 57.317 56.400 -0.131 0.000 0.804 485 E CB -0.298 29.391 29.700 -0.018 0.000 0.745 485 E HN 0.549 nan 8.360 nan 0.000 0.458 486 A N 0.689 123.519 122.820 0.017 0.000 1.902 486 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 486 A C 1.967 179.646 177.584 0.159 0.000 1.181 486 A CA 1.342 53.440 52.037 0.102 0.000 0.623 486 A CB -0.856 18.161 19.000 0.029 0.000 0.818 486 A HN 0.483 nan 8.150 nan 0.000 0.443 487 F N 0.616 120.538 119.950 -0.048 0.000 2.051 487 F HA -0.141 4.382 4.527 -0.005 0.000 0.296 487 F C 2.355 178.143 175.800 -0.020 0.000 1.122 487 F CA 1.959 59.963 58.000 0.007 0.000 1.201 487 F CB -0.601 38.451 39.000 0.087 0.000 0.978 487 F HN 0.023 nan 8.300 nan 0.000 0.472 488 V N 0.689 120.701 119.914 0.163 0.000 2.252 488 V HA -0.320 3.796 4.120 -0.008 0.000 0.249 488 V C 2.415 178.570 176.094 0.102 0.000 1.056 488 V CA 1.994 64.365 62.300 0.118 0.000 1.022 488 V CB -0.984 30.669 31.823 -0.283 0.000 0.641 488 V HN 0.477 nan 8.190 nan 0.000 0.445 489 L N -0.083 121.140 121.223 -0.000 0.000 1.989 489 L HA -0.221 4.115 4.340 -0.008 0.000 0.211 489 L C 2.325 179.107 176.870 -0.146 0.000 1.071 489 L CA 2.290 57.085 54.840 -0.075 0.000 0.749 489 L CB -1.011 40.987 42.059 -0.102 0.000 0.890 489 L HN 0.439 nan 8.230 nan 0.000 0.431 490 H N -2.156 116.859 119.070 -0.091 0.000 2.423 490 H HA -0.115 4.436 4.556 -0.008 0.000 0.297 490 H C 1.716 176.919 175.328 -0.208 0.000 1.075 490 H CA 1.961 57.927 56.048 -0.137 0.000 1.342 490 H CB -0.279 29.396 29.762 -0.145 0.000 1.395 490 H HN 0.433 nan 8.280 nan 0.000 0.530 491 F N 1.291 121.054 119.950 -0.312 0.000 2.084 491 F HA -0.223 4.301 4.527 -0.005 0.000 0.296 491 F C 2.580 178.134 175.800 -0.411 0.000 1.111 491 F CA 1.358 59.072 58.000 -0.477 0.000 1.224 491 F CB -0.416 38.145 39.000 -0.731 0.000 0.991 491 F HN 0.165 nan 8.300 nan 0.000 0.471 492 S N -0.221 115.402 115.700 -0.128 0.000 2.370 492 S HA -0.259 4.206 4.470 -0.008 0.000 0.226 492 S C 1.849 176.340 174.600 -0.181 0.000 1.033 492 S CA 1.630 59.777 58.200 -0.089 0.000 1.011 492 S CB -0.921 62.336 63.200 0.095 0.000 0.852 492 S HN 0.608 nan 8.310 nan 0.000 0.457 493 E N 1.798 121.888 120.200 -0.183 0.000 2.046 493 E HA 0.016 4.361 4.350 -0.008 0.000 0.190 493 E C 2.551 179.029 176.600 -0.203 0.000 0.982 493 E CA 0.884 57.183 56.400 -0.168 0.000 0.800 493 E CB -0.447 29.160 29.700 -0.155 0.000 0.756 493 E HN 0.662 nan 8.360 nan 0.000 0.449 494 A N 1.337 124.000 122.820 -0.262 0.000 1.940 494 A HA -0.195 4.120 4.320 -0.008 0.000 0.219 494 A C 2.168 179.547 177.584 -0.341 0.000 1.176 494 A CA 1.143 53.012 52.037 -0.279 0.000 0.631 494 A CB -0.534 18.278 19.000 -0.313 0.000 0.814 494 A HN 0.206 nan 8.150 nan 0.000 0.446 495 L N -0.491 120.441 121.223 -0.484 0.000 2.056 495 L HA -0.075 4.261 4.340 -0.008 0.000 0.207 495 L C 2.450 179.177 176.870 -0.238 0.000 1.078 495 L CA 1.848 56.425 54.840 -0.439 0.000 0.749 495 L CB -0.509 41.214 42.059 -0.559 0.000 0.901 495 L HN 0.338 nan 8.230 nan 0.000 0.433 496 R N -0.728 119.659 120.500 -0.187 0.000 2.096 496 R HA -0.120 4.215 4.340 -0.008 0.000 0.235 496 R C 2.282 178.521 176.300 -0.101 0.000 1.127 496 R CA 1.841 57.874 56.100 -0.112 0.000 0.968 496 R CB -0.393 29.855 30.300 -0.085 0.000 0.861 496 R HN 0.392 nan 8.270 nan 0.000 0.440 497 I N 0.120 120.620 120.570 -0.118 0.000 2.179 497 I HA -0.288 3.878 4.170 -0.008 0.000 0.242 497 I C 1.964 178.024 176.117 -0.095 0.000 1.088 497 I CA 1.071 62.314 61.300 -0.095 0.000 1.357 497 I CB -0.162 37.779 38.000 -0.098 0.000 1.051 497 I HN 0.100 nan 8.210 nan 0.000 0.409 498 I N 0.994 121.488 120.570 -0.126 0.000 2.335 498 I HA -0.247 3.918 4.170 -0.008 0.000 0.251 498 I C 2.432 178.496 176.117 -0.089 0.000 1.129 498 I CA 1.436 62.666 61.300 -0.116 0.000 1.402 498 I CB -0.586 37.318 38.000 -0.160 0.000 1.069 498 I HN 0.144 nan 8.210 nan 0.000 0.424 499 A N -0.570 122.197 122.820 -0.088 0.000 2.167 499 A HA 0.348 4.663 4.320 -0.008 0.000 0.214 499 A C 1.932 179.489 177.584 -0.045 0.000 1.151 499 A CA 0.781 52.782 52.037 -0.060 0.000 0.735 499 A CB -0.816 18.151 19.000 -0.055 0.000 0.802 499 A HN 0.610 nan 8.150 nan 0.000 0.467 500 G N -1.276 107.495 108.800 -0.048 0.000 2.137 500 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.237 500 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.237 500 G C 0.270 175.152 174.900 -0.031 0.000 1.002 500 G CA 0.368 45.446 45.100 -0.036 0.000 0.702 500 G HN 0.560 nan 8.290 nan 0.000 0.515 501 T N 2.528 117.061 114.554 -0.035 0.000 2.752 501 T HA 0.420 4.765 4.350 -0.008 0.000 0.295 501 T C 0.054 174.739 174.700 -0.025 0.000 0.923 501 T CA -0.206 61.878 62.100 -0.027 0.000 1.112 501 T CB 1.786 70.636 68.868 -0.029 0.000 0.884 501 T HN 0.227 nan 8.240 nan 0.000 0.525 502 P HA -0.083 nan 4.420 nan 0.000 0.216 502 P C 0.188 177.482 177.300 -0.010 0.000 1.153 502 P CA 1.006 64.097 63.100 -0.015 0.000 0.848 502 P CB 0.402 32.095 31.700 -0.011 0.000 0.787 503 E N 0.852 121.048 120.200 -0.006 0.000 1.936 503 E HA 0.099 4.444 4.350 -0.008 0.000 0.267 503 E C 0.970 177.570 176.600 0.001 0.000 1.076 503 E CA -0.159 56.244 56.400 0.004 0.000 0.870 503 E CB 1.403 31.107 29.700 0.007 0.000 1.093 503 E HN 0.049 nan 8.360 nan 0.000 0.411 504 V N 1.952 121.869 119.914 0.006 0.000 3.406 504 V HA -0.081 4.035 4.120 -0.008 0.000 0.263 504 V C 1.435 177.538 176.094 0.014 0.000 1.172 504 V CA 1.241 63.536 62.300 -0.008 0.000 1.140 504 V CB -0.275 31.532 31.823 -0.026 0.000 0.784 504 V HN 0.545 nan 8.190 nan 0.000 0.467 505 H N 0.962 120.002 119.070 -0.051 0.000 2.283 505 H HA 0.717 5.268 4.556 -0.007 0.000 0.320 505 H C 0.804 176.109 175.328 -0.040 0.000 1.074 505 H CA 1.260 57.276 56.048 -0.053 0.000 1.476 505 H CB 0.586 30.318 29.762 -0.050 0.000 1.465 505 H HN 0.681 nan 8.280 nan 0.000 0.573 506 A N -1.010 121.785 122.820 -0.041 0.000 2.511 506 A HA 0.626 4.941 4.320 -0.008 0.000 0.293 506 A C -1.369 176.212 177.584 -0.004 0.000 1.098 506 A CA -0.034 51.945 52.037 -0.096 0.000 0.643 506 A CB 0.583 19.457 19.000 -0.210 0.000 1.302 506 A HN 0.831 nan 8.150 nan 0.000 0.446 507 V N 0.000 119.904 119.914 -0.017 0.000 2.409 507 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 507 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 507 V CB 0.000 31.826 31.823 0.004 0.000 1.184 507 V HN 0.000 nan 8.190 nan 0.000 0.556