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 1yce_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.181 0.000 1.302 2 D N 2.235 122.678 120.400 0.072 0.000 2.383 2 D HA 0.261 4.900 4.640 -0.001 0.000 0.248 2 D C 0.499 176.854 176.300 0.091 0.000 1.170 2 D CA -0.472 53.577 54.000 0.081 0.000 0.977 2 D CB 0.785 41.642 40.800 0.095 0.000 1.120 2 D HN 0.695 nan 8.370 nan 0.000 0.481 3 M N 0.507 120.149 119.600 0.070 0.000 2.288 3 M HA 0.080 4.560 4.480 -0.001 0.000 0.266 3 M C 1.456 177.806 176.300 0.084 0.000 1.072 3 M CA 0.856 56.193 55.300 0.061 0.000 1.132 3 M CB -0.620 32.006 32.600 0.042 0.000 1.386 3 M HN 0.506 nan 8.290 nan 0.000 0.432 4 L N -0.468 120.810 121.223 0.092 0.000 2.093 4 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 4 L C 2.126 179.086 176.870 0.149 0.000 1.085 4 L CA 1.864 56.756 54.840 0.087 0.000 0.755 4 L CB -1.085 41.005 42.059 0.050 0.000 0.904 4 L HN 0.460 nan 8.230 nan 0.000 0.435 5 F N -0.398 119.552 119.950 -0.000 0.000 2.134 5 F HA -0.246 4.281 4.527 -0.001 0.000 0.299 5 F C 2.310 178.107 175.800 -0.005 0.000 1.097 5 F CA 0.910 58.908 58.000 -0.003 0.000 1.264 5 F CB 0.015 39.013 39.000 -0.005 0.000 1.001 5 F HN 0.228 nan 8.300 nan 0.000 0.479 6 A N 0.564 123.498 122.820 0.191 0.000 1.865 6 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 6 A C 2.117 179.750 177.584 0.081 0.000 1.191 6 A CA 1.961 54.034 52.037 0.059 0.000 0.623 6 A CB -0.713 18.297 19.000 0.018 0.000 0.826 6 A HN 0.390 nan 8.150 nan 0.000 0.444 7 K N -1.003 119.451 120.400 0.090 0.000 2.057 7 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 7 K C 2.169 178.818 176.600 0.082 0.000 1.049 7 K CA 1.730 58.063 56.287 0.077 0.000 0.931 7 K CB -0.515 32.024 32.500 0.065 0.000 0.714 7 K HN 0.486 nan 8.250 nan 0.000 0.440 8 T N 1.193 115.809 114.554 0.103 0.000 2.665 8 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 8 T C 1.967 176.725 174.700 0.096 0.000 1.035 8 T CA 1.778 63.929 62.100 0.086 0.000 1.151 8 T CB -0.323 68.588 68.868 0.072 0.000 0.862 8 T HN 0.235 nan 8.240 nan 0.000 0.438 9 V N 0.537 120.538 119.914 0.145 0.000 2.548 9 V HA -0.025 4.094 4.120 -0.001 0.000 0.249 9 V C 2.280 178.393 176.094 0.032 0.000 1.055 9 V CA 1.202 63.562 62.300 0.100 0.000 1.065 9 V CB -0.655 31.241 31.823 0.122 0.000 0.681 9 V HN 0.337 nan 8.190 nan 0.000 0.462 10 V N 0.354 120.282 119.914 0.023 0.000 2.358 10 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 10 V C 2.574 178.696 176.094 0.046 0.000 1.047 10 V CA 2.451 64.748 62.300 -0.005 0.000 1.035 10 V CB -0.413 31.418 31.823 0.014 0.000 0.658 10 V HN 0.539 nan 8.190 nan 0.000 0.452 11 L N -0.179 121.081 121.223 0.061 0.000 2.109 11 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 11 L C 2.726 179.617 176.870 0.036 0.000 1.086 11 L CA 1.355 56.229 54.840 0.057 0.000 0.760 11 L CB -0.821 41.264 42.059 0.042 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.343 123.181 122.820 0.030 0.000 1.908 12 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 12 A C 2.534 180.128 177.584 0.017 0.000 1.181 12 A CA 1.889 53.938 52.037 0.020 0.000 0.627 12 A CB -0.701 18.312 19.000 0.023 0.000 0.818 12 A HN 0.400 nan 8.150 nan 0.000 0.445 13 A N -0.708 122.120 122.820 0.012 0.000 1.930 13 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 13 A C 2.420 180.021 177.584 0.029 0.000 1.175 13 A CA 1.957 53.995 52.037 0.002 0.000 0.627 13 A CB -0.789 18.187 19.000 -0.040 0.000 0.815 13 A HN 0.455 nan 8.150 nan 0.000 0.443 14 S N 0.023 115.759 115.700 0.060 0.000 2.368 14 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 14 S C 2.316 176.944 174.600 0.047 0.000 1.030 14 S CA 1.196 59.454 58.200 0.097 0.000 0.999 14 S CB -0.482 62.795 63.200 0.129 0.000 0.844 14 S HN 0.802 nan 8.310 nan 0.000 0.459 15 A N 1.196 124.030 122.820 0.023 0.000 1.883 15 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 15 A C 2.357 179.947 177.584 0.010 0.000 1.186 15 A CA 1.662 53.702 52.037 0.004 0.000 0.624 15 A CB -0.979 18.019 19.000 -0.004 0.000 0.822 15 A HN 0.344 nan 8.150 nan 0.000 0.444 16 V N -0.098 119.824 119.914 0.014 0.000 2.343 16 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 16 V C 2.820 178.927 176.094 0.021 0.000 1.051 16 V CA 1.992 64.300 62.300 0.014 0.000 1.036 16 V CB -1.463 30.367 31.823 0.011 0.000 0.654 16 V HN 0.625 nan 8.190 nan 0.000 0.451 17 G N -0.485 108.334 108.800 0.031 0.000 2.418 17 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 17 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 17 G C 1.775 176.699 174.900 0.041 0.000 1.158 17 G CA 1.091 46.217 45.100 0.043 0.000 0.771 17 G HN 0.606 nan 8.290 nan 0.000 0.545 18 A N 0.924 123.765 122.820 0.035 0.000 1.877 18 A HA 0.151 4.471 4.320 -0.001 0.000 0.216 18 A C 2.740 180.338 177.584 0.023 0.000 1.186 18 A CA 2.157 54.210 52.037 0.027 0.000 0.620 18 A CB -1.172 17.834 19.000 0.011 0.000 0.822 18 A HN 0.548 nan 8.150 nan 0.000 0.443 19 G N -1.244 107.566 108.800 0.017 0.000 2.422 19 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.218 19 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.218 19 G C 1.555 176.466 174.900 0.018 0.000 1.146 19 G CA 1.668 46.777 45.100 0.015 0.000 0.769 19 G HN 0.440 nan 8.290 nan 0.000 0.547 20 T N 1.692 116.258 114.554 0.020 0.000 2.746 20 T HA 0.019 4.368 4.350 -0.001 0.000 0.267 20 T C 2.827 177.543 174.700 0.026 0.000 1.039 20 T CA 1.438 63.551 62.100 0.021 0.000 1.142 20 T CB -0.392 68.489 68.868 0.021 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 1.981 124.819 122.820 0.031 0.000 1.940 21 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 21 A C 2.209 179.814 177.584 0.035 0.000 1.176 21 A CA 1.366 53.426 52.037 0.038 0.000 0.631 21 A CB -0.593 18.434 19.000 0.046 0.000 0.814 21 A HN 0.354 nan 8.150 nan 0.000 0.446 22 M N -0.545 119.072 119.600 0.029 0.000 2.549 22 M HA 0.040 4.519 4.480 -0.001 0.000 0.260 22 M C 1.765 178.077 176.300 0.019 0.000 1.076 22 M CA 0.742 56.057 55.300 0.025 0.000 1.090 22 M CB -1.071 31.542 32.600 0.022 0.000 1.418 22 M HN 0.437 nan 8.290 nan 0.000 0.486 23 I N 0.460 121.042 120.570 0.019 0.000 2.454 23 I HA -0.242 3.928 4.170 -0.001 0.000 0.254 23 I C 2.522 178.647 176.117 0.014 0.000 1.156 23 I CA 0.893 62.203 61.300 0.015 0.000 1.433 23 I CB -0.555 37.454 38.000 0.015 0.000 1.082 23 I HN 0.230 nan 8.210 nan 0.000 0.432 24 A N 1.085 123.916 122.820 0.019 0.000 2.032 24 A HA -0.186 4.134 4.320 -0.001 0.000 0.221 24 A C 2.398 179.985 177.584 0.006 0.000 1.165 24 A CA 1.785 53.832 52.037 0.016 0.000 0.645 24 A CB -1.359 17.658 19.000 0.027 0.000 0.807 24 A HN 0.488 nan 8.150 nan 0.000 0.453 25 G N -0.128 108.675 108.800 0.005 0.000 2.527 25 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.219 25 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.219 25 G C 1.350 176.250 174.900 -0.000 0.000 1.117 25 G CA 0.944 46.044 45.100 -0.001 0.000 0.759 25 G HN 0.553 nan 8.290 nan 0.000 0.556 26 I N 1.113 121.685 120.570 0.003 0.000 2.208 26 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 26 I C 3.043 179.161 176.117 0.001 0.000 1.097 26 I CA 1.049 62.351 61.300 0.003 0.000 1.363 26 I CB -0.405 37.597 38.000 0.005 0.000 1.051 26 I HN 0.237 nan 8.210 nan 0.000 0.413 27 G N 1.536 110.334 108.800 -0.002 0.000 2.453 27 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.215 27 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.215 27 G C -0.517 174.379 174.900 -0.006 0.000 1.201 27 G CA 0.740 45.837 45.100 -0.006 0.000 0.784 27 G HN 0.295 nan 8.290 nan 0.000 0.545 28 P HA -0.065 nan 4.420 nan 0.000 0.216 28 P C 2.113 179.413 177.300 0.001 0.000 1.150 28 P CA 1.760 64.852 63.100 -0.012 0.000 0.843 28 P CB -0.440 31.245 31.700 -0.026 0.000 0.787 29 G N -0.441 108.361 108.800 0.003 0.000 2.418 29 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 29 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 29 G C 1.604 176.517 174.900 0.021 0.000 1.158 29 G CA 0.822 45.928 45.100 0.010 0.000 0.771 29 G HN 0.159 nan 8.290 nan 0.000 0.545 30 V N 1.415 121.341 119.914 0.021 0.000 2.244 30 V HA -0.038 4.081 4.120 -0.001 0.000 0.244 30 V C 3.142 179.269 176.094 0.055 0.000 1.042 30 V CA 2.134 64.453 62.300 0.031 0.000 1.006 30 V CB -1.149 30.683 31.823 0.014 0.000 0.641 30 V HN 0.428 nan 8.190 nan 0.000 0.446 31 G N -1.161 107.662 108.800 0.038 0.000 2.402 31 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 31 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 31 G C 1.503 176.463 174.900 0.100 0.000 1.162 31 G CA 0.702 45.836 45.100 0.056 0.000 0.777 31 G HN 0.558 nan 8.290 nan 0.000 0.539 32 Q N 0.024 119.859 119.800 0.059 0.000 2.167 32 Q HA 0.015 4.355 4.340 -0.001 0.000 0.202 32 Q C 2.788 178.819 176.000 0.051 0.000 0.970 32 Q CA 0.881 56.713 55.803 0.049 0.000 0.855 32 Q CB -0.231 28.520 28.738 0.021 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N 0.082 108.918 108.800 0.059 0.000 2.408 33 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 33 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 33 G C 1.155 176.087 174.900 0.053 0.000 1.150 33 G CA 0.550 45.677 45.100 0.045 0.000 0.776 33 G HN 0.358 nan 8.290 nan 0.000 0.542 34 Y N 2.042 122.339 120.300 -0.005 0.000 2.097 34 Y HA -0.087 4.463 4.550 0.000 0.000 0.282 34 Y C 2.948 178.846 175.900 -0.004 0.000 1.152 34 Y CA 1.833 59.931 58.100 -0.004 0.000 1.136 34 Y CB -0.469 37.988 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.595 123.452 122.820 0.061 0.000 1.940 35 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 35 A C 2.410 179.939 177.584 -0.091 0.000 1.176 35 A CA 2.169 54.196 52.037 -0.017 0.000 0.631 35 A CB -1.583 17.451 19.000 0.058 0.000 0.814 35 A HN 0.674 nan 8.150 nan 0.000 0.446 36 A N -0.609 122.173 122.820 -0.063 0.000 1.933 36 A HA 0.141 4.461 4.320 -0.001 0.000 0.218 36 A C 2.407 179.932 177.584 -0.098 0.000 1.175 36 A CA 1.888 53.888 52.037 -0.062 0.000 0.628 36 A CB -1.331 17.649 19.000 -0.033 0.000 0.814 36 A HN 0.730 nan 8.150 nan 0.000 0.444 37 G N -0.090 108.621 108.800 -0.148 0.000 2.418 37 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 37 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 37 G C 1.576 176.355 174.900 -0.201 0.000 1.158 37 G CA 1.031 46.030 45.100 -0.168 0.000 0.771 37 G HN 0.411 nan 8.290 nan 0.000 0.545 38 K N 1.117 121.334 120.400 -0.305 0.000 2.097 38 K HA 0.064 4.384 4.320 -0.001 0.000 0.206 38 K C 2.811 179.335 176.600 -0.127 0.000 1.049 38 K CA 1.144 57.289 56.287 -0.237 0.000 0.933 38 K CB -0.845 31.488 32.500 -0.279 0.000 0.717 38 K HN 0.275 nan 8.250 nan 0.000 0.442 39 A N 1.204 123.961 122.820 -0.105 0.000 1.933 39 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 39 A C 2.546 180.098 177.584 -0.054 0.000 1.175 39 A CA 1.520 53.519 52.037 -0.063 0.000 0.628 39 A CB -0.648 18.323 19.000 -0.048 0.000 0.814 39 A HN 0.053 nan 8.150 nan 0.000 0.444 40 V N -0.069 119.809 119.914 -0.061 0.000 2.261 40 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 40 V C 2.524 178.591 176.094 -0.044 0.000 1.047 40 V CA 2.389 64.660 62.300 -0.048 0.000 1.015 40 V CB -0.769 31.025 31.823 -0.048 0.000 0.642 40 V HN 0.802 nan 8.190 nan 0.000 0.446 41 E N 0.232 120.399 120.200 -0.056 0.000 2.086 41 E HA -0.260 4.090 4.350 -0.001 0.000 0.200 41 E C 2.240 178.818 176.600 -0.036 0.000 1.012 41 E CA 2.066 58.437 56.400 -0.047 0.000 0.812 41 E CB -0.159 29.504 29.700 -0.062 0.000 0.743 41 E HN 0.612 nan 8.360 nan 0.000 0.453 42 S N -0.119 115.557 115.700 -0.039 0.000 2.387 42 S HA -0.123 4.347 4.470 -0.001 0.000 0.226 42 S C 2.116 176.703 174.600 -0.022 0.000 1.026 42 S CA 1.101 59.284 58.200 -0.028 0.000 0.972 42 S CB -0.161 63.022 63.200 -0.029 0.000 0.814 42 S HN 0.357 nan 8.310 nan 0.000 0.477 43 V N 1.545 121.445 119.914 -0.023 0.000 2.392 43 V HA -0.146 3.974 4.120 -0.001 0.000 0.249 43 V C 2.482 178.567 176.094 -0.016 0.000 1.059 43 V CA 1.520 63.809 62.300 -0.018 0.000 1.051 43 V CB -1.661 30.152 31.823 -0.017 0.000 0.658 43 V HN 0.465 nan 8.190 nan 0.000 0.455 44 A N 0.464 123.274 122.820 -0.017 0.000 1.872 44 A HA -0.131 4.188 4.320 -0.001 0.000 0.214 44 A C 2.470 180.047 177.584 -0.012 0.000 1.187 44 A CA 1.773 53.801 52.037 -0.015 0.000 0.614 44 A CB -0.569 18.421 19.000 -0.016 0.000 0.826 44 A HN 0.497 nan 8.150 nan 0.000 0.442 45 R N 0.028 120.520 120.500 -0.014 0.000 2.096 45 R HA -0.133 4.207 4.340 -0.001 0.000 0.229 45 R C 0.152 176.446 176.300 -0.009 0.000 1.134 45 R CA 1.882 57.975 56.100 -0.011 0.000 0.917 45 R CB -0.191 30.101 30.300 -0.013 0.000 0.832 45 R HN 0.640 nan 8.270 nan 0.000 0.430 46 Q N -0.419 119.375 119.800 -0.010 0.000 2.607 46 Q HA 0.246 4.586 4.340 -0.001 0.000 0.247 46 Q C -2.433 173.562 176.000 -0.009 0.000 1.033 46 Q CA -1.960 53.839 55.803 -0.008 0.000 0.769 46 Q CB 1.871 30.604 28.738 -0.007 0.000 1.169 46 Q HN 0.199 nan 8.270 nan 0.000 0.508 47 P HA -0.222 nan 4.420 nan 0.000 0.218 47 P C 0.493 177.789 177.300 -0.007 0.000 1.146 47 P CA 1.503 64.599 63.100 -0.008 0.000 0.813 47 P CB 0.372 32.068 31.700 -0.007 0.000 0.778 48 E N -0.214 119.982 120.200 -0.006 0.000 2.268 48 E HA -0.041 4.309 4.350 -0.001 0.000 0.195 48 E C 1.679 178.276 176.600 -0.005 0.000 0.995 48 E CA 1.132 57.529 56.400 -0.005 0.000 0.836 48 E CB -1.211 28.486 29.700 -0.004 0.000 0.763 48 E HN 0.198 nan 8.360 nan 0.000 0.491 49 A N 0.950 123.766 122.820 -0.006 0.000 2.379 49 A HA 0.115 4.435 4.320 -0.001 0.000 0.236 49 A C 1.712 179.292 177.584 -0.007 0.000 1.272 49 A CA 0.012 52.045 52.037 -0.006 0.000 0.886 49 A CB -0.393 18.604 19.000 -0.006 0.000 0.962 49 A HN 0.119 nan 8.150 nan 0.000 0.504 50 K N 0.258 120.653 120.400 -0.007 0.000 2.113 50 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 50 K C 1.901 178.497 176.600 -0.007 0.000 1.047 50 K CA 1.735 58.017 56.287 -0.008 0.000 0.928 50 K CB -0.416 32.080 32.500 -0.008 0.000 0.716 50 K HN 0.427 nan 8.250 nan 0.000 0.446 51 G N 0.862 109.658 108.800 -0.006 0.000 2.421 51 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 51 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 51 G C 1.136 176.034 174.900 -0.004 0.000 1.171 51 G CA 1.043 46.141 45.100 -0.005 0.000 0.775 51 G HN 0.323 nan 8.290 nan 0.000 0.543 52 D N 0.387 120.785 120.400 -0.004 0.000 2.149 52 D HA -0.011 4.629 4.640 -0.001 0.000 0.201 52 D C 2.610 178.908 176.300 -0.004 0.000 0.972 52 D CA 0.269 54.267 54.000 -0.003 0.000 0.835 52 D CB -0.063 40.735 40.800 -0.002 0.000 0.966 52 D HN 0.333 nan 8.370 nan 0.000 0.476 53 I N 0.786 121.352 120.570 -0.007 0.000 2.127 53 I HA -0.269 3.900 4.170 -0.001 0.000 0.241 53 I C 2.430 178.541 176.117 -0.010 0.000 1.075 53 I CA 0.995 62.290 61.300 -0.010 0.000 1.334 53 I CB -0.115 37.877 38.000 -0.014 0.000 1.040 53 I HN -0.047 nan 8.210 nan 0.000 0.405 54 I N 0.136 120.700 120.570 -0.009 0.000 2.252 54 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 54 I C 2.764 178.878 176.117 -0.006 0.000 1.102 54 I CA 1.550 62.844 61.300 -0.009 0.000 1.385 54 I CB -0.294 37.701 38.000 -0.009 0.000 1.064 54 I HN 0.331 nan 8.210 nan 0.000 0.414 55 S N -0.208 115.489 115.700 -0.004 0.000 2.368 55 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 55 S C 1.995 176.595 174.600 -0.001 0.000 1.029 55 S CA 1.796 59.995 58.200 -0.002 0.000 0.988 55 S CB -0.800 62.400 63.200 -0.001 0.000 0.838 55 S HN 0.352 nan 8.310 nan 0.000 0.462 56 T N 2.269 116.823 114.554 -0.000 0.000 2.777 56 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 56 T C 1.735 176.437 174.700 0.003 0.000 1.040 56 T CA 1.486 63.588 62.100 0.002 0.000 1.141 56 T CB -0.418 68.452 68.868 0.003 0.000 0.868 56 T HN 0.468 nan 8.240 nan 0.000 0.444 57 M N 0.935 120.535 119.600 -0.001 0.000 2.080 57 M HA -0.125 4.355 4.480 -0.001 0.000 0.260 57 M C 2.179 178.480 176.300 0.001 0.000 1.068 57 M CA 1.686 56.986 55.300 -0.001 0.000 1.109 57 M CB -0.327 32.268 32.600 -0.010 0.000 1.342 57 M HN 0.084 nan 8.290 nan 0.000 0.405 58 V N 0.817 120.731 119.914 -0.001 0.000 2.343 58 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 58 V C 2.418 178.512 176.094 -0.000 0.000 1.051 58 V CA 1.719 64.018 62.300 -0.002 0.000 1.036 58 V CB -0.731 31.090 31.823 -0.003 0.000 0.654 58 V HN 0.573 nan 8.190 nan 0.000 0.451 59 L N 0.255 121.479 121.223 0.001 0.000 1.989 59 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 59 L C 2.406 179.278 176.870 0.004 0.000 1.071 59 L CA 2.244 57.085 54.840 0.003 0.000 0.749 59 L CB -0.910 41.152 42.059 0.004 0.000 0.890 59 L HN 0.451 nan 8.230 nan 0.000 0.431 60 G N -1.456 107.349 108.800 0.008 0.000 2.408 60 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 60 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 60 G C 1.404 176.310 174.900 0.011 0.000 1.150 60 G CA 0.341 45.448 45.100 0.013 0.000 0.776 60 G HN 0.449 nan 8.290 nan 0.000 0.542 61 Q N 0.074 119.879 119.800 0.009 0.000 2.124 61 Q HA 0.004 4.344 4.340 -0.001 0.000 0.202 61 Q C 3.034 179.030 176.000 -0.008 0.000 0.977 61 Q CA 1.100 56.905 55.803 0.004 0.000 0.850 61 Q CB -0.237 28.503 28.738 0.004 0.000 0.901 61 Q HN 0.473 nan 8.270 nan 0.000 0.429 62 A N 0.330 123.144 122.820 -0.009 0.000 1.883 62 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 62 A C 2.314 179.882 177.584 -0.026 0.000 1.186 62 A CA 1.545 53.571 52.037 -0.017 0.000 0.624 62 A CB -0.830 18.164 19.000 -0.010 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.444 63 V N -0.170 119.733 119.914 -0.017 0.000 2.332 63 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 63 V C 2.990 179.061 176.094 -0.039 0.000 1.055 63 V CA 1.975 64.262 62.300 -0.022 0.000 1.038 63 V CB -1.194 30.626 31.823 -0.006 0.000 0.651 63 V HN 0.622 nan 8.190 nan 0.000 0.450 64 A N -0.365 122.438 122.820 -0.029 0.000 2.121 64 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 64 A C 2.126 179.673 177.584 -0.062 0.000 1.154 64 A CA 1.735 53.751 52.037 -0.035 0.000 0.679 64 A CB -0.416 18.577 19.000 -0.011 0.000 0.795 64 A HN 0.578 nan 8.150 nan 0.000 0.458 65 E N 0.613 120.771 120.200 -0.071 0.000 2.285 65 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 65 E C 2.093 178.590 176.600 -0.172 0.000 0.997 65 E CA 1.227 57.572 56.400 -0.091 0.000 0.845 65 E CB -0.300 29.361 29.700 -0.065 0.000 0.782 65 E HN 0.669 nan 8.360 nan 0.000 0.491 66 S N -0.676 114.883 115.700 -0.235 0.000 2.374 66 S HA -0.254 4.215 4.470 -0.001 0.000 0.227 66 S C 2.179 176.254 174.600 -0.875 0.000 1.037 66 S CA 1.880 59.795 58.200 -0.475 0.000 1.024 66 S CB -1.363 61.585 63.200 -0.420 0.000 0.861 66 S HN 0.451 nan 8.310 nan 0.000 0.456 67 T N -1.474 112.736 114.554 -0.574 0.000 2.995 67 T HA 0.198 4.548 4.350 -0.001 0.000 0.269 67 T C 1.956 176.541 174.700 -0.192 0.000 1.091 67 T CA 0.963 62.818 62.100 -0.409 0.000 1.128 67 T CB -1.003 67.802 68.868 -0.104 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 1.832 110.534 108.800 -0.163 0.000 2.408 68 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.217 68 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.217 68 G C 1.455 176.318 174.900 -0.061 0.000 1.150 68 G CA 0.581 45.635 45.100 -0.077 0.000 0.776 68 G HN 0.447 nan 8.290 nan 0.000 0.542 69 I N 0.374 120.873 120.570 -0.119 0.000 2.252 69 I HA -0.079 4.091 4.170 -0.001 0.000 0.245 69 I C 2.530 178.685 176.117 0.065 0.000 1.102 69 I CA 0.577 61.849 61.300 -0.048 0.000 1.385 69 I CB -1.301 36.656 38.000 -0.072 0.000 1.064 69 I HN 0.144 nan 8.210 nan 0.000 0.414 70 Y N 1.332 121.638 120.300 0.011 0.000 2.128 70 Y HA -0.158 4.391 4.550 -0.001 0.000 0.284 70 Y C 3.010 178.918 175.900 0.013 0.000 1.154 70 Y CA 0.851 58.958 58.100 0.010 0.000 1.149 70 Y CB -1.551 36.915 38.460 0.009 0.000 0.976 70 Y HN 0.101 nan 8.280 nan 0.000 0.505 71 S N 0.151 115.951 115.700 0.165 0.000 2.359 71 S HA -0.184 4.286 4.470 -0.001 0.000 0.224 71 S C 2.138 176.784 174.600 0.077 0.000 1.035 71 S CA 1.371 59.630 58.200 0.099 0.000 1.018 71 S CB -0.803 62.436 63.200 0.064 0.000 0.876 71 S HN 0.378 nan 8.310 nan 0.000 0.448 72 L N 1.784 123.047 121.223 0.066 0.000 2.042 72 L HA -0.063 4.277 4.340 -0.001 0.000 0.210 72 L C 2.133 179.045 176.870 0.070 0.000 1.076 72 L CA 1.577 56.452 54.840 0.058 0.000 0.749 72 L CB -0.634 41.451 42.059 0.044 0.000 0.893 72 L HN 0.132 nan 8.230 nan 0.000 0.432 73 V N -0.342 119.622 119.914 0.083 0.000 2.358 73 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 73 V C 2.508 178.638 176.094 0.060 0.000 1.047 73 V CA 1.560 63.905 62.300 0.076 0.000 1.035 73 V CB -0.524 31.352 31.823 0.088 0.000 0.658 73 V HN 0.370 nan 8.190 nan 0.000 0.452 74 I N 0.677 121.283 120.570 0.060 0.000 2.226 74 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 74 I C 2.713 178.853 176.117 0.038 0.000 1.100 74 I CA 2.017 63.340 61.300 0.040 0.000 1.374 74 I CB -1.639 36.388 38.000 0.046 0.000 1.057 74 I HN 0.315 nan 8.210 nan 0.000 0.413 75 A N 0.798 123.645 122.820 0.046 0.000 1.902 75 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 75 A C 2.392 179.999 177.584 0.039 0.000 1.181 75 A CA 1.337 53.396 52.037 0.037 0.000 0.623 75 A CB -0.832 18.190 19.000 0.038 0.000 0.818 75 A HN 0.415 nan 8.150 nan 0.000 0.443 76 L N -0.825 120.443 121.223 0.076 0.000 2.217 76 L HA -0.098 4.242 4.340 -0.001 0.000 0.211 76 L C 2.383 179.332 176.870 0.131 0.000 1.107 76 L CA 0.678 55.606 54.840 0.147 0.000 0.783 76 L CB -0.392 41.772 42.059 0.174 0.000 0.919 76 L HN 0.381 nan 8.230 nan 0.000 0.442 77 I N -0.288 120.320 120.570 0.063 0.000 2.163 77 I HA -0.315 3.855 4.170 -0.001 0.000 0.240 77 I C 2.382 178.495 176.117 -0.007 0.000 1.081 77 I CA 1.363 62.677 61.300 0.024 0.000 1.353 77 I CB -0.182 37.808 38.000 -0.017 0.000 1.054 77 I HN 0.170 nan 8.210 nan 0.000 0.407 78 L N 0.135 121.349 121.223 -0.016 0.000 2.079 78 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 78 L C 2.406 179.250 176.870 -0.043 0.000 1.081 78 L CA 1.381 56.211 54.840 -0.017 0.000 0.752 78 L CB -0.474 41.597 42.059 0.021 0.000 0.896 78 L HN 0.307 nan 8.230 nan 0.000 0.433 79 L N -2.506 118.658 121.223 -0.099 0.000 2.162 79 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 79 L C 1.790 178.454 176.870 -0.343 0.000 1.086 79 L CA 1.218 55.889 54.840 -0.283 0.000 0.778 79 L CB -0.284 41.477 42.059 -0.498 0.000 0.928 79 L HN 0.229 nan 8.230 nan 0.000 0.446 80 Y N -1.158 119.143 120.300 0.002 0.000 2.423 80 Y HA 0.406 4.956 4.550 -0.000 0.000 0.257 80 Y C 1.108 177.002 175.900 -0.010 0.000 1.087 80 Y CA -0.070 58.029 58.100 -0.001 0.000 1.258 80 Y CB 0.814 39.274 38.460 -0.001 0.000 1.237 80 Y HN -0.008 nan 8.280 nan 0.000 0.517 81 A N 0.713 123.598 122.820 0.109 0.000 3.308 81 A HA 0.161 4.481 4.320 -0.001 0.000 0.275 81 A C -0.773 176.801 177.584 -0.017 0.000 0.950 81 A CA -0.531 51.532 52.037 0.044 0.000 0.987 81 A CB -0.398 18.622 19.000 0.033 0.000 1.146 81 A HN 0.203 nan 8.150 nan 0.000 0.488 82 N N 2.121 120.810 118.700 -0.019 0.000 2.438 82 N HA 0.083 4.823 4.740 -0.001 0.000 0.267 82 N C -1.537 173.904 175.510 -0.115 0.000 1.222 82 N CA -0.672 52.340 53.050 -0.063 0.000 0.930 82 N CB 1.300 39.786 38.487 -0.001 0.000 1.083 82 N HN 0.243 nan 8.380 nan 0.000 0.476 83 P HA 0.034 nan 4.420 nan 0.000 0.245 83 P C 0.748 177.896 177.300 -0.254 0.000 1.206 83 P CA 0.673 63.588 63.100 -0.309 0.000 0.781 83 P CB 0.078 31.510 31.700 -0.448 0.000 0.994 84 F N 0.457 120.410 119.950 0.005 0.000 2.317 84 F HA -0.071 4.455 4.527 -0.000 0.000 0.293 84 F C 2.493 178.297 175.800 0.005 0.000 1.085 84 F CA 0.476 58.478 58.000 0.004 0.000 1.390 84 F CB -0.845 38.157 39.000 0.002 0.000 1.077 84 F HN -0.288 nan 8.300 nan 0.000 0.517 85 V N -1.275 118.745 119.914 0.178 0.000 2.469 85 V HA -0.157 3.962 4.120 -0.001 0.000 0.251 85 V C 2.099 178.238 176.094 0.075 0.000 1.064 85 V CA 2.146 64.511 62.300 0.109 0.000 1.066 85 V CB -1.741 30.127 31.823 0.076 0.000 0.667 85 V HN 0.328 nan 8.190 nan 0.000 0.461 86 G N -0.038 108.798 108.800 0.059 0.000 2.511 86 G HA2 0.040 4.000 3.960 -0.001 0.000 0.217 86 G HA3 0.040 4.000 3.960 -0.001 0.000 0.217 86 G C 1.437 176.365 174.900 0.046 0.000 1.133 86 G CA 0.539 45.663 45.100 0.040 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.246 121.512 121.223 0.071 0.000 2.552 87 L HA 0.248 4.588 4.340 -0.001 0.000 0.227 87 L C 0.696 177.600 176.870 0.056 0.000 1.146 87 L CA -0.110 54.773 54.840 0.071 0.000 0.858 87 L CB -0.184 41.943 42.059 0.114 0.000 0.969 87 L HN 0.095 nan 8.230 nan 0.000 0.451 88 L N 0.544 121.800 121.223 0.055 0.000 2.319 88 L HA 0.400 4.740 4.340 -0.001 0.000 0.280 88 L C 1.048 177.934 176.870 0.026 0.000 1.099 88 L CA -0.001 54.861 54.840 0.038 0.000 0.828 88 L CB 0.501 42.585 42.059 0.042 0.000 1.150 88 L HN 0.240 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.809 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925