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 3f6g_1_B DATA FIRST_RESID 390 DATA SEQUENCE KVLTIKSCNI HSGIGIRPHA QIELEYQGKI HKEISEGDGG YDAFMNALTK DATA SEQUENCE ITNRLGISIP KLIDYEVRIP PGGKTDALVE TRITWNKXXX XXXXXTFKTM DATA SEQUENCE GVHPDQTVAA VHATEKMLNQ ILQ 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 390 K HA 0.000 nan 4.320 nan 0.000 0.191 390 K C 0.000 176.633 176.600 0.055 0.000 0.988 390 K CA 0.000 56.310 56.287 0.038 0.000 0.838 390 K CB 0.000 32.520 32.500 0.033 0.000 1.064 391 V N 3.649 123.609 119.914 0.077 0.000 2.346 391 V HA 0.022 4.149 4.120 0.011 0.000 0.244 391 V C 0.931 177.147 176.094 0.204 0.000 1.037 391 V CA 0.872 63.245 62.300 0.122 0.000 1.029 391 V CB -0.068 31.851 31.823 0.160 0.000 0.663 391 V HN 0.647 nan 8.190 nan 0.000 0.454 392 L N 0.182 121.521 121.223 0.192 0.000 2.307 392 L HA 0.530 4.876 4.340 0.011 0.000 0.284 392 L C -0.642 176.300 176.870 0.120 0.000 1.023 392 L CA 0.106 55.066 54.840 0.201 0.000 0.810 392 L CB 1.820 43.922 42.059 0.071 0.000 1.231 392 L HN 0.082 nan 8.230 nan 0.000 0.423 393 T N 5.919 120.548 114.554 0.125 0.000 2.812 393 T HA 0.486 4.843 4.350 0.011 0.000 0.282 393 T C -0.115 174.649 174.700 0.107 0.000 0.990 393 T CA -0.254 61.904 62.100 0.096 0.000 0.960 393 T CB 1.279 70.194 68.868 0.079 0.000 0.948 393 T HN 0.389 nan 8.240 nan 0.000 0.438 394 I N 4.312 124.949 120.570 0.112 0.000 2.269 394 I HA 0.171 4.348 4.170 0.011 0.000 0.293 394 I C 1.431 177.620 176.117 0.119 0.000 1.106 394 I CA -0.592 60.792 61.300 0.140 0.000 1.248 394 I CB 0.787 38.907 38.000 0.200 0.000 1.444 394 I HN 0.452 nan 8.210 nan 0.000 0.497 395 K N 3.322 123.784 120.400 0.103 0.000 2.057 395 K HA -0.043 4.283 4.320 0.011 0.000 0.207 395 K C 0.751 177.404 176.600 0.089 0.000 1.049 395 K CA 0.824 57.162 56.287 0.085 0.000 0.931 395 K CB -0.012 32.531 32.500 0.070 0.000 0.714 395 K HN 0.746 nan 8.250 nan 0.000 0.440 396 S N -1.545 114.218 115.700 0.104 0.000 2.611 396 S HA 0.545 5.021 4.470 0.011 0.000 0.268 396 S C -0.830 173.848 174.600 0.131 0.000 1.156 396 S CA -0.898 57.363 58.200 0.101 0.000 0.817 396 S CB 1.725 64.973 63.200 0.080 0.000 1.122 396 S HN 0.359 nan 8.310 nan 0.000 0.466 397 C N 0.535 119.906 119.300 0.117 0.000 3.247 397 C HA 0.828 5.295 4.460 0.011 0.000 0.375 397 C C -2.166 172.880 174.990 0.094 0.000 1.102 397 C CA -0.684 58.425 59.018 0.152 0.000 1.227 397 C CB 0.210 28.097 27.740 0.246 0.000 1.586 397 C HN 1.051 nan 8.230 nan 0.000 0.544 398 N N 2.103 120.866 118.700 0.106 0.000 2.346 398 N HA 0.808 5.555 4.740 0.011 0.000 0.289 398 N C -1.173 174.377 175.510 0.067 0.000 1.027 398 N CA -0.379 52.712 53.050 0.068 0.000 0.864 398 N CB 1.649 40.183 38.487 0.079 0.000 1.370 398 N HN 0.800 nan 8.380 nan 0.000 0.481 399 I N 0.794 121.375 120.570 0.019 0.000 2.509 399 I HA 0.360 4.536 4.170 0.011 0.000 0.293 399 I C -0.726 175.370 176.117 -0.034 0.000 1.020 399 I CA -0.727 60.572 61.300 -0.001 0.000 1.088 399 I CB 1.882 39.885 38.000 0.005 0.000 1.267 399 I HN 0.531 nan 8.210 nan 0.000 0.430 400 H N 4.508 123.408 119.070 -0.283 0.000 2.782 400 H HA 0.616 5.179 4.556 0.011 0.000 0.347 400 H C -1.041 174.128 175.328 -0.266 0.000 1.038 400 H CA -0.390 55.461 56.048 -0.328 0.000 1.255 400 H CB 1.526 30.948 29.762 -0.567 0.000 1.623 400 H HN 0.760 nan 8.280 nan 0.000 0.525 401 S N 3.274 119.126 115.700 0.254 0.000 2.819 401 S HA 0.949 5.426 4.470 0.011 0.000 0.299 401 S C -0.051 174.655 174.600 0.176 0.000 1.192 401 S CA -0.320 57.959 58.200 0.132 0.000 0.847 401 S CB 2.092 65.325 63.200 0.054 0.000 1.224 401 S HN 1.171 nan 8.310 nan 0.000 0.537 402 G N -0.426 108.429 108.800 0.090 0.000 2.361 402 G HA2 0.274 4.241 3.960 0.011 0.000 0.331 402 G HA3 0.274 4.241 3.960 0.011 0.000 0.331 402 G C -1.741 173.191 174.900 0.053 0.000 1.324 402 G CA -0.748 44.398 45.100 0.077 0.000 0.984 402 G HN 0.924 nan 8.290 nan 0.000 0.586 403 I N 1.701 122.298 120.570 0.045 0.000 2.371 403 I HA 0.459 4.636 4.170 0.011 0.000 0.290 403 I C 1.448 177.586 176.117 0.034 0.000 1.028 403 I CA 1.295 62.614 61.300 0.032 0.000 1.345 403 I CB 1.090 39.105 38.000 0.025 0.000 1.407 403 I HN 1.943 nan 8.210 nan 0.000 0.501 404 G N 5.810 114.625 108.800 0.025 0.000 2.176 404 G HA2 -0.171 3.795 3.960 0.011 0.000 0.232 404 G HA3 -0.171 3.795 3.960 0.011 0.000 0.232 404 G C -0.053 174.859 174.900 0.018 0.000 0.986 404 G CA -0.581 44.532 45.100 0.022 0.000 0.643 404 G HN 0.395 nan 8.290 nan 0.000 0.522 405 I N 0.133 120.714 120.570 0.017 0.000 2.646 405 I HA 0.517 4.694 4.170 0.011 0.000 0.299 405 I C 0.546 176.655 176.117 -0.012 0.000 1.036 405 I CA -1.387 59.905 61.300 -0.013 0.000 1.074 405 I CB 1.823 39.802 38.000 -0.035 0.000 1.258 405 I HN 0.074 nan 8.210 nan 0.000 0.430 406 R N 5.622 126.115 120.500 -0.011 0.000 2.196 406 R HA 0.349 4.695 4.340 0.011 0.000 0.340 406 R C -2.326 174.022 176.300 0.079 0.000 1.043 406 R CA -1.451 54.661 56.100 0.020 0.000 0.883 406 R CB 0.688 30.991 30.300 0.004 0.000 1.078 406 R HN 0.256 nan 8.270 nan 0.000 0.462 407 P HA -0.113 nan 4.420 nan 0.000 0.260 407 P C -1.109 176.246 177.300 0.092 0.000 1.172 407 P CA 0.871 63.985 63.100 0.023 0.000 0.760 407 P CB 0.407 32.120 31.700 0.021 0.000 0.773 408 H N 1.482 120.551 119.070 -0.001 0.000 2.990 408 H HA 0.891 5.453 4.556 0.010 0.000 0.343 408 H C -1.533 173.836 175.328 0.068 0.000 1.270 408 H CA -1.499 54.558 56.048 0.014 0.000 1.118 408 H CB 1.566 31.319 29.762 -0.014 0.000 1.861 408 H HN 0.439 nan 8.280 nan 0.000 0.544 409 A N 1.019 123.940 122.820 0.169 0.000 2.589 409 A HA 0.463 4.789 4.320 0.011 0.000 0.296 409 A C -1.427 176.248 177.584 0.152 0.000 1.062 409 A CA -0.798 51.324 52.037 0.141 0.000 0.686 409 A CB 2.254 21.357 19.000 0.172 0.000 1.282 409 A HN 0.658 nan 8.150 nan 0.000 0.404 410 Q N 0.210 120.103 119.800 0.155 0.000 2.377 410 Q HA 0.774 5.120 4.340 0.011 0.000 0.271 410 Q C -1.239 174.847 176.000 0.142 0.000 1.077 410 Q CA -0.566 55.311 55.803 0.123 0.000 0.820 410 Q CB 2.991 31.798 28.738 0.117 0.000 1.347 410 Q HN 0.740 nan 8.270 nan 0.000 0.444 411 I N 0.378 121.006 120.570 0.097 0.000 2.802 411 I HA 0.424 4.601 4.170 0.011 0.000 0.298 411 I C -1.765 174.404 176.117 0.087 0.000 1.176 411 I CA -0.481 60.889 61.300 0.116 0.000 1.025 411 I CB 2.212 40.223 38.000 0.017 0.000 1.243 411 I HN 0.708 nan 8.210 nan 0.000 0.424 412 E N 7.536 127.801 120.200 0.108 0.000 2.265 412 E HA 0.488 4.844 4.350 0.011 0.000 0.262 412 E C -2.104 174.561 176.600 0.107 0.000 0.889 412 E CA -0.688 55.769 56.400 0.094 0.000 0.789 412 E CB 1.758 31.505 29.700 0.080 0.000 1.221 412 E HN 0.544 nan 8.360 nan 0.000 0.414 413 L N 1.351 122.646 121.223 0.119 0.000 2.371 413 L HA 0.684 5.030 4.340 0.011 0.000 0.262 413 L C -0.811 176.154 176.870 0.159 0.000 1.006 413 L CA -0.763 54.157 54.840 0.133 0.000 0.818 413 L CB 1.871 44.000 42.059 0.117 0.000 1.354 413 L HN 0.455 nan 8.230 nan 0.000 0.415 414 E N 1.286 121.577 120.200 0.151 0.000 2.145 414 E HA 0.436 4.793 4.350 0.011 0.000 0.270 414 E C -2.158 174.586 176.600 0.239 0.000 0.906 414 E CA -0.664 55.825 56.400 0.147 0.000 0.761 414 E CB 1.380 31.131 29.700 0.086 0.000 1.116 414 E HN 0.700 nan 8.360 nan 0.000 0.408 415 Y N 3.403 123.760 120.300 0.094 0.000 2.433 415 Y HA 0.127 4.684 4.550 0.012 0.000 0.337 415 Y C -0.690 175.251 175.900 0.069 0.000 1.026 415 Y CA -0.689 57.462 58.100 0.086 0.000 1.037 415 Y CB 1.406 39.933 38.460 0.111 0.000 1.245 415 Y HN 0.687 nan 8.280 nan 0.000 0.443 416 Q N 4.315 123.813 119.800 -0.503 0.000 2.416 416 Q HA -0.237 4.110 4.340 0.011 0.000 0.319 416 Q C 0.967 176.860 176.000 -0.177 0.000 1.318 416 Q CA 1.276 56.826 55.803 -0.422 0.000 0.915 416 Q CB -1.627 26.751 28.738 -0.599 0.000 1.184 416 Q HN 1.434 nan 8.270 nan 0.000 0.444 417 G N -0.192 108.547 108.800 -0.103 0.000 2.176 417 G HA2 -0.328 3.638 3.960 0.011 0.000 0.252 417 G HA3 -0.328 3.638 3.960 0.011 0.000 0.252 417 G C -0.154 174.709 174.900 -0.062 0.000 1.024 417 G CA 0.764 45.824 45.100 -0.066 0.000 0.755 417 G HN 0.324 nan 8.290 nan 0.000 0.507 418 K N -0.195 120.170 120.400 -0.059 0.000 2.427 418 K HA 0.608 4.935 4.320 0.011 0.000 0.252 418 K C 0.285 176.761 176.600 -0.206 0.000 0.931 418 K CA -1.007 55.192 56.287 -0.147 0.000 0.793 418 K CB 1.997 34.401 32.500 -0.161 0.000 1.211 418 K HN 0.395 nan 8.250 nan 0.000 0.426 419 I N -0.222 120.187 120.570 -0.268 0.000 2.336 419 I HA 0.439 4.616 4.170 0.011 0.000 0.292 419 I C -0.880 175.034 176.117 -0.338 0.000 0.991 419 I CA -0.668 60.520 61.300 -0.187 0.000 1.227 419 I CB 0.862 38.811 38.000 -0.085 0.000 1.366 419 I HN 0.506 nan 8.210 nan 0.000 0.466 420 H N 4.785 123.876 119.070 0.036 0.000 2.489 420 H HA 0.576 5.139 4.556 0.012 0.000 0.343 420 H C -1.051 174.286 175.328 0.015 0.000 1.086 420 H CA -0.794 55.267 56.048 0.022 0.000 1.198 420 H CB 1.847 31.619 29.762 0.017 0.000 1.490 420 H HN 0.526 nan 8.280 nan 0.000 0.504 421 K N 2.562 123.032 120.400 0.116 0.000 2.426 421 K HA 0.431 4.757 4.320 0.011 0.000 0.254 421 K C -0.801 175.831 176.600 0.053 0.000 0.936 421 K CA -0.762 55.568 56.287 0.070 0.000 0.801 421 K CB 2.505 35.033 32.500 0.047 0.000 1.139 421 K HN 0.454 nan 8.250 nan 0.000 0.424 422 E N 2.351 122.571 120.200 0.033 0.000 2.429 422 E HA 0.584 4.940 4.350 0.011 0.000 0.276 422 E C -1.812 174.794 176.600 0.011 0.000 0.953 422 E CA -0.795 55.610 56.400 0.009 0.000 0.787 422 E CB 1.912 31.598 29.700 -0.024 0.000 1.307 422 E HN 0.556 nan 8.360 nan 0.000 0.458 423 I N 0.724 121.298 120.570 0.007 0.000 2.994 423 I HA 0.769 4.945 4.170 0.011 0.000 0.306 423 I C -1.390 174.732 176.117 0.008 0.000 1.195 423 I CA -0.278 61.037 61.300 0.026 0.000 1.001 423 I CB 1.822 39.844 38.000 0.036 0.000 1.244 423 I HN 0.442 nan 8.210 nan 0.000 0.437 424 S N 3.544 119.263 115.700 0.031 0.000 2.597 424 S HA 0.377 4.853 4.470 0.011 0.000 0.274 424 S C -1.668 172.964 174.600 0.054 0.000 1.132 424 S CA -0.729 57.480 58.200 0.016 0.000 0.835 424 S CB 1.455 64.642 63.200 -0.023 0.000 1.092 424 S HN 0.720 nan 8.310 nan 0.000 0.457 425 E N 0.498 120.719 120.200 0.035 0.000 2.254 425 E HA 0.710 5.066 4.350 0.011 0.000 0.261 425 E C 0.314 176.929 176.600 0.025 0.000 1.051 425 E CA -0.857 55.575 56.400 0.054 0.000 0.902 425 E CB 1.523 31.240 29.700 0.028 0.000 1.168 425 E HN 0.777 nan 8.360 nan 0.000 0.423 426 G N -0.100 108.715 108.800 0.026 0.000 2.619 426 G HA2 0.108 4.074 3.960 0.011 0.000 0.305 426 G HA3 0.108 4.074 3.960 0.011 0.000 0.305 426 G C -0.646 174.260 174.900 0.010 0.000 1.330 426 G CA -0.436 44.669 45.100 0.008 0.000 0.789 426 G HN 0.399 nan 8.290 nan 0.000 0.487 427 D N -0.542 119.861 120.400 0.004 0.000 2.333 427 D HA 0.266 4.912 4.640 0.011 0.000 0.208 427 D C 1.134 177.440 176.300 0.011 0.000 0.984 427 D CA 1.330 55.333 54.000 0.005 0.000 0.873 427 D CB 0.838 41.638 40.800 -0.001 0.000 0.935 427 D HN 0.628 nan 8.370 nan 0.000 0.521 428 G N -1.297 107.514 108.800 0.018 0.000 2.684 428 G HA2 0.434 4.401 3.960 0.011 0.000 0.290 428 G HA3 0.434 4.401 3.960 0.011 0.000 0.290 428 G C 0.843 175.771 174.900 0.046 0.000 1.425 428 G CA -0.192 44.925 45.100 0.029 0.000 0.822 428 G HN -0.031 nan 8.290 nan 0.000 0.482 429 G N -0.422 108.411 108.800 0.055 0.000 2.491 429 G HA2 -0.267 3.699 3.960 0.011 0.000 0.218 429 G HA3 -0.267 3.699 3.960 0.011 0.000 0.218 429 G C 1.432 176.409 174.900 0.128 0.000 1.180 429 G CA 1.852 46.993 45.100 0.067 0.000 0.774 429 G HN 0.570 nan 8.290 nan 0.000 0.562 430 Y N 1.597 121.908 120.300 0.018 0.000 2.224 430 Y HA -0.117 4.439 4.550 0.009 0.000 0.289 430 Y C 2.387 178.360 175.900 0.123 0.000 1.146 430 Y CA 1.832 59.967 58.100 0.058 0.000 1.182 430 Y CB -0.370 38.063 38.460 -0.046 0.000 0.983 430 Y HN 0.337 nan 8.280 nan 0.000 0.524 431 D N -0.293 120.115 120.400 0.013 0.000 2.144 431 D HA -0.162 4.485 4.640 0.011 0.000 0.199 431 D C 2.199 178.459 176.300 -0.066 0.000 0.984 431 D CA 1.421 55.381 54.000 -0.065 0.000 0.834 431 D CB -0.298 40.497 40.800 -0.009 0.000 0.955 431 D HN 0.396 nan 8.370 nan 0.000 0.465 432 A N -0.356 122.464 122.820 -0.001 0.000 1.898 432 A HA -0.090 4.236 4.320 0.011 0.000 0.216 432 A C 2.169 179.753 177.584 -0.000 0.000 1.181 432 A CA 1.250 53.295 52.037 0.013 0.000 0.620 432 A CB -1.218 17.816 19.000 0.056 0.000 0.819 432 A HN 0.424 nan 8.150 nan 0.000 0.442 433 F N 0.372 120.250 119.950 -0.121 0.000 2.069 433 F HA -0.235 4.298 4.527 0.010 0.000 0.298 433 F C 2.194 177.883 175.800 -0.186 0.000 1.113 433 F CA 2.222 60.144 58.000 -0.130 0.000 1.214 433 F CB -0.194 38.731 39.000 -0.124 0.000 0.978 433 F HN 0.106 nan 8.300 nan 0.000 0.474 434 M N 0.433 119.825 119.600 -0.346 0.000 2.229 434 M HA -0.174 4.312 4.480 0.011 0.000 0.264 434 M C 1.797 177.926 176.300 -0.285 0.000 1.063 434 M CA 1.093 56.157 55.300 -0.393 0.000 1.114 434 M CB -1.547 30.867 32.600 -0.310 0.000 1.387 434 M HN 0.241 nan 8.290 nan 0.000 0.420 435 N N 0.879 119.458 118.700 -0.202 0.000 2.142 435 N HA -0.048 4.698 4.740 0.011 0.000 0.186 435 N C 1.744 177.158 175.510 -0.160 0.000 1.023 435 N CA 1.654 54.620 53.050 -0.140 0.000 0.852 435 N CB -0.213 38.223 38.487 -0.085 0.000 0.998 435 N HN 0.355 nan 8.380 nan 0.000 0.424 436 A N 0.785 123.486 122.820 -0.198 0.000 1.929 436 A HA -0.038 4.289 4.320 0.011 0.000 0.216 436 A C 2.210 179.641 177.584 -0.256 0.000 1.176 436 A CA 0.730 52.656 52.037 -0.186 0.000 0.628 436 A CB -0.565 18.340 19.000 -0.158 0.000 0.816 436 A HN 0.231 nan 8.150 nan 0.000 0.444 437 L N -0.215 120.761 121.223 -0.413 0.000 2.093 437 L HA -0.087 4.260 4.340 0.011 0.000 0.208 437 L C 2.323 179.036 176.870 -0.263 0.000 1.085 437 L CA 2.719 57.315 54.840 -0.407 0.000 0.755 437 L CB -1.008 40.701 42.059 -0.582 0.000 0.904 437 L HN 0.325 nan 8.230 nan 0.000 0.435 438 T N -0.404 114.017 114.554 -0.221 0.000 2.833 438 T HA -0.182 4.174 4.350 0.011 0.000 0.269 438 T C 1.839 176.458 174.700 -0.135 0.000 1.054 438 T CA 1.565 63.572 62.100 -0.156 0.000 1.135 438 T CB -0.157 68.639 68.868 -0.120 0.000 0.869 438 T HN 0.385 nan 8.240 nan 0.000 0.466 439 K N 0.467 120.788 120.400 -0.132 0.000 2.097 439 K HA 0.056 4.382 4.320 0.011 0.000 0.205 439 K C 2.121 178.646 176.600 -0.125 0.000 1.050 439 K CA 0.990 57.215 56.287 -0.104 0.000 0.938 439 K CB -0.218 32.232 32.500 -0.083 0.000 0.718 439 K HN 0.352 nan 8.250 nan 0.000 0.442 440 I N 1.072 121.543 120.570 -0.165 0.000 2.193 440 I HA -0.264 3.912 4.170 0.011 0.000 0.240 440 I C 2.664 178.629 176.117 -0.254 0.000 1.084 440 I CA 1.585 62.742 61.300 -0.238 0.000 1.365 440 I CB -0.823 37.023 38.000 -0.256 0.000 1.064 440 I HN 0.287 nan 8.210 nan 0.000 0.410 441 T N -0.858 113.564 114.554 -0.220 0.000 2.720 441 T HA -0.186 4.170 4.350 0.011 0.000 0.268 441 T C 1.769 176.382 174.700 -0.146 0.000 1.037 441 T CA 1.592 63.574 62.100 -0.198 0.000 1.144 441 T CB -0.607 68.153 68.868 -0.179 0.000 0.864 441 T HN 0.196 nan 8.240 nan 0.000 0.444 442 N N 1.544 120.172 118.700 -0.120 0.000 2.104 442 N HA -0.045 4.702 4.740 0.011 0.000 0.190 442 N C 2.126 177.590 175.510 -0.076 0.000 1.024 442 N CA 1.220 54.219 53.050 -0.085 0.000 0.853 442 N CB -0.367 38.077 38.487 -0.071 0.000 1.008 442 N HN 0.541 nan 8.380 nan 0.000 0.424 443 R N 0.384 120.828 120.500 -0.093 0.000 2.120 443 R HA 0.019 4.366 4.340 0.011 0.000 0.234 443 R C 1.862 178.126 176.300 -0.061 0.000 1.123 443 R CA 0.710 56.768 56.100 -0.070 0.000 0.975 443 R CB -0.287 29.966 30.300 -0.079 0.000 0.866 443 R HN 0.275 nan 8.270 nan 0.000 0.446 444 L N -0.516 120.649 121.223 -0.098 0.000 2.554 444 L HA 0.157 4.504 4.340 0.011 0.000 0.226 444 L C 1.165 178.016 176.870 -0.033 0.000 1.137 444 L CA 0.467 55.275 54.840 -0.054 0.000 0.863 444 L CB 0.009 42.004 42.059 -0.106 0.000 0.985 444 L HN 0.423 nan 8.230 nan 0.000 0.451 445 G N 1.106 109.877 108.800 -0.048 0.000 2.136 445 G HA2 -0.275 3.692 3.960 0.011 0.000 0.242 445 G HA3 -0.275 3.692 3.960 0.011 0.000 0.242 445 G C 0.109 174.982 174.900 -0.045 0.000 0.989 445 G CA -0.159 44.920 45.100 -0.034 0.000 0.682 445 G HN 0.302 nan 8.290 nan 0.000 0.522 446 I N 1.271 121.796 120.570 -0.076 0.000 2.336 446 I HA 0.471 4.647 4.170 0.011 0.000 0.292 446 I C 0.613 176.679 176.117 -0.085 0.000 0.991 446 I CA -0.518 60.727 61.300 -0.092 0.000 1.227 446 I CB 1.885 39.795 38.000 -0.150 0.000 1.366 446 I HN 0.123 nan 8.210 nan 0.000 0.466 447 S N 7.152 122.814 115.700 -0.063 0.000 2.438 447 S HA 0.537 5.014 4.470 0.011 0.000 0.293 447 S C -0.267 174.300 174.600 -0.055 0.000 1.141 447 S CA -0.623 57.549 58.200 -0.048 0.000 1.080 447 S CB 0.335 63.521 63.200 -0.023 0.000 0.978 447 S HN 0.393 nan 8.310 nan 0.000 0.479 448 I N 6.130 126.665 120.570 -0.058 0.000 2.474 448 I HA 0.258 4.435 4.170 0.011 0.000 0.287 448 I C -1.813 174.302 176.117 -0.004 0.000 1.048 448 I CA -2.130 59.127 61.300 -0.071 0.000 1.383 448 I CB 0.787 38.741 38.000 -0.077 0.000 1.412 448 I HN 0.478 nan 8.210 nan 0.000 0.531 449 P HA 0.014 nan 4.420 nan 0.000 0.267 449 P C -0.633 176.831 177.300 0.272 0.000 1.200 449 P CA -0.305 62.870 63.100 0.125 0.000 0.772 449 P CB 0.455 32.220 31.700 0.109 0.000 0.855 450 K N 2.482 123.026 120.400 0.240 0.000 2.298 450 K HA 0.174 4.501 4.320 0.011 0.000 0.280 450 K C -0.477 176.281 176.600 0.263 0.000 1.032 450 K CA -0.577 55.839 56.287 0.215 0.000 0.958 450 K CB 0.202 32.771 32.500 0.116 0.000 0.978 450 K HN 0.251 nan 8.250 nan 0.000 0.472 451 L N 7.124 128.449 121.223 0.170 0.000 2.325 451 L HA 0.116 4.462 4.340 0.011 0.000 0.284 451 L C 0.425 177.230 176.870 -0.109 0.000 1.089 451 L CA 0.124 54.901 54.840 -0.105 0.000 0.836 451 L CB 0.299 42.273 42.059 -0.142 0.000 1.184 451 L HN 0.768 nan 8.230 nan 0.000 0.444 452 I N 2.526 122.999 120.570 -0.161 0.000 2.810 452 I HA 0.225 4.401 4.170 0.011 0.000 0.262 452 I C 0.415 176.465 176.117 -0.111 0.000 1.131 452 I CA 0.503 61.743 61.300 -0.100 0.000 1.453 452 I CB -0.583 37.374 38.000 -0.072 0.000 1.161 452 I HN 0.564 nan 8.210 nan 0.000 0.444 453 D N -1.020 119.279 120.400 -0.169 0.000 2.645 453 D HA 0.363 5.010 4.640 0.011 0.000 0.228 453 D C -1.653 174.581 176.300 -0.110 0.000 1.148 453 D CA -0.422 53.509 54.000 -0.115 0.000 0.860 453 D CB 2.352 43.089 40.800 -0.105 0.000 1.548 453 D HN -0.079 nan 8.370 nan 0.000 0.460 454 Y N 1.284 121.457 120.300 -0.212 0.000 2.331 454 Y HA 0.419 4.975 4.550 0.010 0.000 0.326 454 Y C -1.193 174.605 175.900 -0.169 0.000 1.020 454 Y CA -0.503 57.459 58.100 -0.230 0.000 1.136 454 Y CB 1.332 39.660 38.460 -0.221 0.000 1.157 454 Y HN 0.257 nan 8.280 nan 0.000 0.444 455 E N 4.803 124.706 120.200 -0.495 0.000 2.222 455 E HA 0.701 5.058 4.350 0.011 0.000 0.267 455 E C -1.497 174.796 176.600 -0.512 0.000 0.884 455 E CA -1.107 55.058 56.400 -0.391 0.000 0.764 455 E CB 2.818 32.378 29.700 -0.234 0.000 1.169 455 E HN 0.350 nan 8.360 nan 0.000 0.413 456 V N 3.118 122.816 119.914 -0.360 0.000 2.577 456 V HA 0.547 4.673 4.120 0.011 0.000 0.303 456 V C -0.378 175.618 176.094 -0.164 0.000 1.042 456 V CA -0.779 61.345 62.300 -0.293 0.000 0.872 456 V CB 1.757 33.418 31.823 -0.269 0.000 0.998 456 V HN 0.619 nan 8.190 nan 0.000 0.423 457 R N 3.839 124.261 120.500 -0.130 0.000 2.668 457 R HA 0.722 5.068 4.340 0.011 0.000 0.272 457 R C -1.251 175.010 176.300 -0.066 0.000 1.019 457 R CA -0.751 55.297 56.100 -0.086 0.000 0.894 457 R CB 2.890 33.143 30.300 -0.077 0.000 1.228 457 R HN 0.842 nan 8.270 nan 0.000 0.460 458 I N -0.857 119.683 120.570 -0.050 0.000 2.750 458 I HA 0.669 4.845 4.170 0.011 0.000 0.308 458 I C -2.173 173.924 176.117 -0.033 0.000 1.016 458 I CA -2.489 58.787 61.300 -0.040 0.000 1.098 458 I CB 1.747 39.727 38.000 -0.034 0.000 1.279 458 I HN 0.383 nan 8.210 nan 0.000 0.454 459 P HA 0.254 nan 4.420 nan 0.000 0.272 459 P C -2.583 174.704 177.300 -0.022 0.000 1.230 459 P CA -0.897 62.189 63.100 -0.024 0.000 0.788 459 P CB -0.371 31.316 31.700 -0.021 0.000 0.949 460 P HA 0.067 nan 4.420 nan 0.000 0.266 460 P C 0.516 177.807 177.300 -0.016 0.000 1.195 460 P CA 0.748 63.838 63.100 -0.017 0.000 0.768 460 P CB -0.020 31.671 31.700 -0.015 0.000 0.838 461 G N 1.570 110.362 108.800 -0.015 0.000 2.467 461 G HA2 -0.003 3.963 3.960 0.011 0.000 0.242 461 G HA3 -0.003 3.963 3.960 0.011 0.000 0.242 461 G C 0.400 175.291 174.900 -0.015 0.000 1.127 461 G CA -0.487 44.605 45.100 -0.014 0.000 0.924 461 G HN 0.832 nan 8.290 nan 0.000 0.499 462 G N -0.168 108.622 108.800 -0.016 0.000 2.353 462 G HA2 0.451 4.418 3.960 0.011 0.000 0.239 462 G HA3 0.451 4.418 3.960 0.011 0.000 0.239 462 G C 0.099 174.990 174.900 -0.015 0.000 1.295 462 G CA 0.352 45.442 45.100 -0.017 0.000 0.884 462 G HN 0.596 nan 8.290 nan 0.000 0.537 463 K N 1.432 121.823 120.400 -0.016 0.000 2.502 463 K HA 0.270 4.596 4.320 0.011 0.000 0.257 463 K C 0.994 177.585 176.600 -0.015 0.000 0.938 463 K CA -0.801 55.477 56.287 -0.015 0.000 0.819 463 K CB 1.924 34.415 32.500 -0.015 0.000 1.333 463 K HN 0.346 nan 8.250 nan 0.000 0.434 464 T N 0.867 115.413 114.554 -0.013 0.000 2.778 464 T HA -0.169 4.188 4.350 0.011 0.000 0.269 464 T C 0.961 175.652 174.700 -0.014 0.000 1.050 464 T CA 2.026 64.119 62.100 -0.012 0.000 1.137 464 T CB -0.232 68.630 68.868 -0.010 0.000 0.860 464 T HN 0.684 nan 8.240 nan 0.000 0.468 465 D N 0.597 120.987 120.400 -0.016 0.000 2.358 465 D HA 0.312 4.958 4.640 0.011 0.000 0.224 465 D C 0.457 176.742 176.300 -0.025 0.000 1.123 465 D CA -0.237 53.751 54.000 -0.019 0.000 0.833 465 D CB -0.440 40.348 40.800 -0.020 0.000 0.946 465 D HN 0.307 nan 8.370 nan 0.000 0.505 466 A N 0.824 123.630 122.820 -0.023 0.000 2.498 466 A HA 0.279 4.605 4.320 0.011 0.000 0.239 466 A C 0.526 178.092 177.584 -0.031 0.000 1.068 466 A CA -0.377 51.644 52.037 -0.027 0.000 0.766 466 A CB 0.100 19.085 19.000 -0.024 0.000 1.003 466 A HN 0.399 nan 8.150 nan 0.000 0.497 467 L N 2.094 123.296 121.223 -0.036 0.000 2.485 467 L HA 0.177 4.523 4.340 0.011 0.000 0.275 467 L C -0.180 176.672 176.870 -0.030 0.000 1.207 467 L CA -0.105 54.712 54.840 -0.039 0.000 0.855 467 L CB 0.701 42.737 42.059 -0.038 0.000 1.114 467 L HN 0.450 nan 8.230 nan 0.000 0.485 468 V N 3.069 122.970 119.914 -0.022 0.000 2.513 468 V HA 0.288 4.415 4.120 0.011 0.000 0.299 468 V C -0.130 175.944 176.094 -0.033 0.000 1.035 468 V CA -0.606 61.674 62.300 -0.033 0.000 0.889 468 V CB 1.748 33.550 31.823 -0.036 0.000 0.988 468 V HN 0.707 nan 8.190 nan 0.000 0.440 469 E N 2.376 122.542 120.200 -0.057 0.000 2.145 469 E HA 0.496 4.853 4.350 0.011 0.000 0.262 469 E C -1.066 175.465 176.600 -0.114 0.000 0.883 469 E CA -0.382 55.984 56.400 -0.058 0.000 0.748 469 E CB 1.329 31.002 29.700 -0.046 0.000 1.140 469 E HN 0.737 nan 8.360 nan 0.000 0.417 470 T N 4.538 119.015 114.554 -0.128 0.000 2.797 470 T HA 0.476 4.832 4.350 0.011 0.000 0.279 470 T C -0.400 174.189 174.700 -0.185 0.000 0.991 470 T CA -0.689 61.268 62.100 -0.238 0.000 0.979 470 T CB 0.951 69.644 68.868 -0.292 0.000 0.943 470 T HN 0.361 nan 8.240 nan 0.000 0.444 471 R N 2.606 122.959 120.500 -0.244 0.000 2.439 471 R HA 0.613 4.959 4.340 0.011 0.000 0.310 471 R C -0.732 175.425 176.300 -0.238 0.000 0.955 471 R CA -0.551 55.450 56.100 -0.166 0.000 0.853 471 R CB 1.541 31.764 30.300 -0.127 0.000 1.171 471 R HN 0.545 nan 8.270 nan 0.000 0.449 472 I N 1.648 122.097 120.570 -0.202 0.000 2.493 472 I HA 0.346 4.523 4.170 0.011 0.000 0.298 472 I C -0.111 175.690 176.117 -0.526 0.000 0.998 472 I CA -0.723 60.346 61.300 -0.385 0.000 1.137 472 I CB 2.486 40.196 38.000 -0.483 0.000 1.310 472 I HN 0.460 nan 8.210 nan 0.000 0.445 473 T N 4.227 118.423 114.554 -0.598 0.000 2.779 473 T HA 0.446 4.803 4.350 0.011 0.000 0.280 473 T C -0.963 173.348 174.700 -0.648 0.000 0.987 473 T CA -0.426 61.377 62.100 -0.495 0.000 0.966 473 T CB 0.604 69.328 68.868 -0.240 0.000 0.933 473 T HN 0.336 nan 8.240 nan 0.000 0.442 474 W N 1.910 122.964 121.300 -0.411 0.000 2.671 474 W HA 0.730 5.393 4.660 0.005 0.000 0.360 474 W C 0.261 176.627 176.519 -0.255 0.000 1.128 474 W CA -0.741 56.380 57.345 -0.372 0.000 1.184 474 W CB 0.914 30.028 29.460 -0.577 0.000 1.415 474 W HN 0.487 nan 8.180 nan 0.000 0.604 475 N N 0.154 118.962 118.700 0.180 0.000 2.446 475 N HA 0.293 5.039 4.740 0.011 0.000 0.272 475 N C -1.201 174.417 175.510 0.180 0.000 1.127 475 N CA -0.736 52.414 53.050 0.167 0.000 0.896 475 N CB 1.567 40.114 38.487 0.100 0.000 1.658 475 N HN 0.351 nan 8.380 nan 0.000 0.483 486 F N 1.627 121.667 119.950 0.149 0.000 2.790 486 F HA 0.929 5.460 4.527 0.007 0.000 0.337 486 F C -1.111 174.807 175.800 0.197 0.000 1.163 486 F CA -1.367 56.721 58.000 0.147 0.000 0.997 486 F CB 1.327 40.409 39.000 0.135 0.000 1.437 486 F HN 0.412 nan 8.300 nan 0.000 0.512 487 K N 0.422 120.981 120.400 0.264 0.000 2.469 487 K HA 0.633 4.960 4.320 0.011 0.000 0.254 487 K C -1.463 175.300 176.600 0.272 0.000 0.939 487 K CA -0.894 55.476 56.287 0.139 0.000 0.812 487 K CB 2.582 35.122 32.500 0.066 0.000 1.301 487 K HN 0.892 nan 8.250 nan 0.000 0.433 488 T N -1.061 113.647 114.554 0.256 0.000 2.916 488 T HA 0.688 5.044 4.350 0.011 0.000 0.292 488 T C -0.544 174.254 174.700 0.163 0.000 1.055 488 T CA -0.946 61.321 62.100 0.279 0.000 1.009 488 T CB 1.637 70.756 68.868 0.419 0.000 1.118 488 T HN 0.647 nan 8.240 nan 0.000 0.497 489 M N 0.994 120.675 119.600 0.136 0.000 2.591 489 M HA 0.737 5.224 4.480 0.011 0.000 0.306 489 M C -1.127 175.233 176.300 0.100 0.000 1.190 489 M CA -0.408 54.939 55.300 0.079 0.000 0.889 489 M CB 2.110 34.741 32.600 0.052 0.000 1.728 489 M HN 1.057 nan 8.290 nan 0.000 0.458 490 G N 1.909 110.753 108.800 0.073 0.000 2.682 490 G HA2 0.654 4.621 3.960 0.011 0.000 0.300 490 G HA3 0.654 4.621 3.960 0.011 0.000 0.300 490 G C -2.171 172.782 174.900 0.088 0.000 1.391 490 G CA -0.479 44.694 45.100 0.123 0.000 0.990 490 G HN 0.624 nan 8.290 nan 0.000 0.501 491 V N 3.246 123.252 119.914 0.154 0.000 2.483 491 V HA 0.678 4.805 4.120 0.011 0.000 0.297 491 V C -0.628 175.582 176.094 0.193 0.000 1.027 491 V CA -0.600 61.768 62.300 0.113 0.000 0.855 491 V CB 1.475 33.343 31.823 0.076 0.000 0.995 491 V HN 0.934 nan 8.190 nan 0.000 0.424 492 H N 5.296 124.358 119.070 -0.014 0.000 3.060 492 H HA 0.281 4.844 4.556 0.011 0.000 0.330 492 H C -2.679 172.618 175.328 -0.051 0.000 1.305 492 H CA -1.000 55.026 56.048 -0.037 0.000 1.209 492 H CB 3.289 32.961 29.762 -0.150 0.000 1.913 492 H HN 0.237 nan 8.280 nan 0.000 0.534 493 P HA -0.044 nan 4.420 nan 0.000 0.221 493 P C -0.260 177.083 177.300 0.070 0.000 1.150 493 P CA 1.141 64.192 63.100 -0.081 0.000 0.800 493 P CB 0.317 31.915 31.700 -0.170 0.000 0.787 494 D N -0.863 119.726 120.400 0.314 0.000 2.329 494 D HA 0.033 4.679 4.640 0.011 0.000 0.232 494 D C 1.352 177.677 176.300 0.042 0.000 1.088 494 D CA -0.397 53.692 54.000 0.147 0.000 0.835 494 D CB 0.725 41.587 40.800 0.103 0.000 1.078 494 D HN 0.050 nan 8.370 nan 0.000 0.495 495 Q N 1.685 121.481 119.800 -0.006 0.000 2.291 495 Q HA -0.141 4.206 4.340 0.011 0.000 0.206 495 Q C 0.872 176.825 176.000 -0.078 0.000 0.976 495 Q CA 1.227 57.005 55.803 -0.042 0.000 0.875 495 Q CB -0.148 28.571 28.738 -0.032 0.000 0.927 495 Q HN 0.384 nan 8.270 nan 0.000 0.450 496 T N 0.665 115.168 114.554 -0.085 0.000 2.857 496 T HA -0.027 4.330 4.350 0.011 0.000 0.266 496 T C 1.945 176.511 174.700 -0.223 0.000 1.048 496 T CA 1.080 63.117 62.100 -0.104 0.000 1.139 496 T CB -0.078 68.752 68.868 -0.065 0.000 0.874 496 T HN 0.129 nan 8.240 nan 0.000 0.455 497 V N 1.838 121.550 119.914 -0.336 0.000 2.490 497 V HA -0.131 3.995 4.120 0.011 0.000 0.250 497 V C 2.868 178.555 176.094 -0.679 0.000 1.061 497 V CA 1.525 63.450 62.300 -0.625 0.000 1.064 497 V CB -1.138 30.032 31.823 -1.090 0.000 0.670 497 V HN 0.512 nan 8.190 nan 0.000 0.461 498 A N 0.061 122.645 122.820 -0.392 0.000 1.933 498 A HA -0.105 4.221 4.320 0.011 0.000 0.218 498 A C 2.423 179.925 177.584 -0.136 0.000 1.175 498 A CA 2.016 53.925 52.037 -0.213 0.000 0.628 498 A CB -0.651 18.299 19.000 -0.084 0.000 0.814 498 A HN 0.556 nan 8.150 nan 0.000 0.444 499 A N -0.585 122.141 122.820 -0.156 0.000 1.898 499 A HA 0.028 4.354 4.320 0.011 0.000 0.216 499 A C 2.204 179.805 177.584 0.028 0.000 1.181 499 A CA 1.651 53.619 52.037 -0.115 0.000 0.620 499 A CB -0.938 17.853 19.000 -0.348 0.000 0.819 499 A HN 0.380 nan 8.150 nan 0.000 0.442 500 V N -0.080 119.771 119.914 -0.105 0.000 2.332 500 V HA -0.328 3.798 4.120 0.011 0.000 0.248 500 V C 2.285 178.463 176.094 0.141 0.000 1.055 500 V CA 2.324 64.535 62.300 -0.150 0.000 1.038 500 V CB -1.219 30.299 31.823 -0.508 0.000 0.651 500 V HN 0.723 nan 8.190 nan 0.000 0.450 501 H N -0.413 118.654 119.070 -0.005 0.000 2.387 501 H HA -0.103 4.459 4.556 0.010 0.000 0.299 501 H C 2.302 177.695 175.328 0.108 0.000 1.090 501 H CA 1.028 57.105 56.048 0.048 0.000 1.332 501 H CB 0.049 29.831 29.762 0.033 0.000 1.386 501 H HN 0.496 nan 8.280 nan 0.000 0.516 502 A N 0.314 123.293 122.820 0.264 0.000 1.929 502 A HA -0.118 4.208 4.320 0.011 0.000 0.216 502 A C 2.375 180.180 177.584 0.369 0.000 1.176 502 A CA 1.595 53.797 52.037 0.274 0.000 0.628 502 A CB -0.595 18.540 19.000 0.225 0.000 0.816 502 A HN 0.289 nan 8.150 nan 0.000 0.444 503 T N -0.447 114.359 114.554 0.420 0.000 2.821 503 T HA -0.124 4.232 4.350 0.011 0.000 0.267 503 T C 1.829 176.670 174.700 0.234 0.000 1.046 503 T CA 1.455 63.819 62.100 0.440 0.000 1.139 503 T CB -0.157 69.079 68.868 0.614 0.000 0.871 503 T HN 0.720 nan 8.240 nan 0.000 0.454 504 E N 1.118 121.459 120.200 0.234 0.000 2.072 504 E HA -0.155 4.201 4.350 0.011 0.000 0.191 504 E C 2.065 178.725 176.600 0.101 0.000 0.985 504 E CA 1.006 57.498 56.400 0.153 0.000 0.801 504 E CB 0.044 29.832 29.700 0.146 0.000 0.750 504 E HN 0.404 nan 8.360 nan 0.000 0.452 505 K N 0.379 120.856 120.400 0.128 0.000 2.026 505 K HA -0.146 4.180 4.320 0.011 0.000 0.208 505 K C 2.321 178.983 176.600 0.102 0.000 1.048 505 K CA 1.478 57.832 56.287 0.112 0.000 0.929 505 K CB -0.284 32.303 32.500 0.145 0.000 0.713 505 K HN 0.271 nan 8.250 nan 0.000 0.439 506 M N 1.469 121.134 119.600 0.108 0.000 2.108 506 M HA -0.190 4.296 4.480 0.011 0.000 0.261 506 M C 1.871 178.125 176.300 -0.076 0.000 1.066 506 M CA 1.713 57.020 55.300 0.011 0.000 1.107 506 M CB -0.432 31.905 32.600 -0.439 0.000 1.356 506 M HN 0.165 nan 8.290 nan 0.000 0.406 507 L N 0.479 121.645 121.223 -0.095 0.000 2.012 507 L HA -0.278 4.069 4.340 0.011 0.000 0.210 507 L C 2.370 179.196 176.870 -0.073 0.000 1.073 507 L CA 1.417 56.191 54.840 -0.110 0.000 0.748 507 L CB -1.048 40.956 42.059 -0.092 0.000 0.891 507 L HN 0.410 nan 8.230 nan 0.000 0.431 508 N N -0.291 118.396 118.700 -0.022 0.000 2.244 508 N HA -0.186 4.561 4.740 0.011 0.000 0.183 508 N C 1.838 177.337 175.510 -0.019 0.000 1.016 508 N CA 1.135 54.184 53.050 -0.001 0.000 0.866 508 N CB -0.092 38.411 38.487 0.026 0.000 0.980 508 N HN 0.505 nan 8.380 nan 0.000 0.430 509 Q N 0.017 119.799 119.800 -0.030 0.000 2.224 509 Q HA 0.027 4.373 4.340 0.011 0.000 0.203 509 Q C 1.702 177.621 176.000 -0.134 0.000 0.970 509 Q CA 0.588 56.344 55.803 -0.078 0.000 0.865 509 Q CB 0.240 28.930 28.738 -0.081 0.000 0.922 509 Q HN 0.307 nan 8.270 nan 0.000 0.445 510 I N 0.249 120.747 120.570 -0.119 0.000 2.716 510 I HA -0.097 4.080 4.170 0.011 0.000 0.259 510 I C 1.259 177.325 176.117 -0.084 0.000 1.172 510 I CA 0.989 62.216 61.300 -0.122 0.000 1.478 510 I CB -0.131 37.803 38.000 -0.110 0.000 1.104 510 I HN 0.195 nan 8.210 nan 0.000 0.439 511 L N 0.770 121.956 121.223 -0.062 0.000 3.001 511 L HA 0.153 4.500 4.340 0.011 0.000 0.234 511 L C 0.364 177.248 176.870 0.023 0.000 1.321 511 L CA -0.141 54.691 54.840 -0.013 0.000 1.138 511 L CB -0.326 41.728 42.059 -0.008 0.000 1.503 511 L HN 0.149 nan 8.230 nan 0.000 0.487 512 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 512 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 512 Q CA 0.000 55.798 55.803 -0.007 0.000 1.022 512 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 512 Q HN 0.000 nan 8.270 nan 0.000 0.481