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 2x5p_1_A DATA FIRST_RESID -2 DATA SEQUENCE GAMVDTLXXX XXXXXXXXXX XXXXDSATHI KFSKRDIDGK ELAGATMELR DATA SEQUENCE DSSGKTISTW ISDGQVKDFY LMPGKYTFVE TAAPDGYEVA TAITFTVNEQ DATA SEQUENCE GQVTVNGKAT KGDAHIVMVD A 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -2 G C 0.000 174.933 174.900 0.055 0.000 0.946 -2 G CA 0.000 45.130 45.100 0.050 0.000 0.502 -1 A N 1.085 123.943 122.820 0.062 0.000 2.355 -1 A HA 0.992 5.312 4.320 0.001 0.000 0.317 -1 A C -0.111 177.502 177.584 0.049 0.000 1.094 -1 A CA -0.208 51.877 52.037 0.080 0.000 0.764 -1 A CB 1.314 20.388 19.000 0.122 0.000 1.230 -1 A HN 1.990 nan 8.150 nan 0.000 0.448 0 M N 1.297 120.916 119.600 0.031 0.000 2.721 0 M HA 0.835 5.316 4.480 0.001 0.000 0.271 0 M C -1.822 174.481 176.300 0.005 0.000 1.259 0 M CA -0.858 54.448 55.300 0.010 0.000 0.835 0 M CB 1.852 34.437 32.600 -0.025 0.000 1.689 0 M HN 0.709 nan 8.290 nan 0.000 0.470 1 V N 1.318 121.233 119.914 0.001 0.000 2.789 1 V HA 0.835 4.955 4.120 0.001 0.000 0.311 1 V C -1.799 174.281 176.094 -0.022 0.000 1.073 1 V CA 0.208 62.508 62.300 -0.001 0.000 0.921 1 V CB 2.361 34.200 31.823 0.028 0.000 1.009 1 V HN 1.187 nan 8.190 nan 0.000 0.426 2 D N 2.500 122.883 120.400 -0.029 0.000 3.057 2 D HA 0.637 5.277 4.640 0.001 0.000 0.328 2 D C -0.746 175.556 176.300 0.003 0.000 1.317 2 D CA 0.056 54.037 54.000 -0.031 0.000 0.973 2 D CB 1.864 42.617 40.800 -0.078 0.000 1.424 2 D HN 0.696 nan 8.370 nan 0.000 0.569 3 T N -1.636 112.919 114.554 0.001 0.000 2.863 3 T HA 0.677 5.027 4.350 0.001 0.000 0.285 3 T C -0.855 173.867 174.700 0.036 0.000 1.009 3 T CA -0.682 61.428 62.100 0.017 0.000 0.989 3 T CB 1.398 70.265 68.868 -0.001 0.000 1.004 3 T HN 0.639 nan 8.240 nan 0.000 0.455 23 S N 0.278 116.008 115.700 0.050 0.000 2.548 23 S HA 0.692 5.162 4.470 0.001 0.000 0.277 23 S C -0.061 174.587 174.600 0.079 0.000 1.315 23 S CA -0.544 57.692 58.200 0.060 0.000 1.050 23 S CB 1.109 64.343 63.200 0.056 0.000 0.918 23 S HN 0.503 nan 8.310 nan 0.000 0.497 24 A N 3.107 125.983 122.820 0.095 0.000 2.303 24 A HA 0.697 5.017 4.320 0.001 0.000 0.317 24 A C 0.127 177.788 177.584 0.129 0.000 1.149 24 A CA -0.561 51.552 52.037 0.125 0.000 0.822 24 A CB 0.552 19.647 19.000 0.158 0.000 1.131 24 A HN 0.646 nan 8.150 nan 0.000 0.493 25 T N 1.382 116.007 114.554 0.119 0.000 2.824 25 T HA 0.321 4.671 4.350 0.001 0.000 0.282 25 T C -0.462 174.264 174.700 0.044 0.000 0.993 25 T CA -0.173 61.979 62.100 0.088 0.000 0.967 25 T CB 0.594 69.507 68.868 0.075 0.000 0.960 25 T HN 0.701 nan 8.240 nan 0.000 0.441 26 H N 4.557 123.523 119.070 -0.173 0.000 2.800 26 H HA 0.344 4.900 4.556 0.000 0.000 0.291 26 H C -0.793 174.377 175.328 -0.264 0.000 1.076 26 H CA -0.654 55.117 56.048 -0.461 0.000 1.452 26 H CB 0.283 29.744 29.762 -0.502 0.000 1.461 26 H HN 0.250 nan 8.280 nan 0.000 0.488 27 I N 5.448 125.934 120.570 -0.140 0.000 2.509 27 I HA 0.233 4.404 4.170 0.001 0.000 0.293 27 I C -0.140 175.888 176.117 -0.148 0.000 1.020 27 I CA -0.769 60.444 61.300 -0.145 0.000 1.088 27 I CB 1.765 39.752 38.000 -0.022 0.000 1.267 27 I HN 0.606 nan 8.210 nan 0.000 0.430 28 K N 4.881 125.122 120.400 -0.266 0.000 2.138 28 K HA 0.531 4.852 4.320 0.001 0.000 0.263 28 K C -1.227 175.315 176.600 -0.097 0.000 0.965 28 K CA -0.545 55.551 56.287 -0.318 0.000 0.868 28 K CB 2.234 34.307 32.500 -0.711 0.000 1.083 28 K HN 0.384 nan 8.250 nan 0.000 0.443 29 F N 0.812 120.652 119.950 -0.184 0.000 2.529 29 F HA 0.391 4.918 4.527 0.000 0.000 0.320 29 F C -0.956 174.821 175.800 -0.037 0.000 1.118 29 F CA -0.319 57.613 58.000 -0.113 0.000 0.915 29 F CB 1.805 40.687 39.000 -0.196 0.000 1.161 29 F HN 0.324 nan 8.300 nan 0.000 0.445 30 S N 4.461 119.644 115.700 -0.861 0.000 2.513 30 S HA 0.458 4.928 4.470 0.001 0.000 0.299 30 S C -1.292 172.667 174.600 -1.068 0.000 1.087 30 S CA -0.803 57.001 58.200 -0.659 0.000 1.012 30 S CB 1.728 64.820 63.200 -0.180 0.000 1.044 30 S HN 0.596 nan 8.310 nan 0.000 0.485 31 K N 2.595 122.668 120.400 -0.545 0.000 2.263 31 K HA 0.479 4.800 4.320 0.001 0.000 0.272 31 K C -0.501 175.982 176.600 -0.195 0.000 1.033 31 K CA -0.198 55.918 56.287 -0.285 0.000 0.884 31 K CB 0.480 32.965 32.500 -0.025 0.000 1.107 31 K HN 0.533 nan 8.250 nan 0.000 0.460 32 R N 2.148 122.538 120.500 -0.182 0.000 2.867 32 R HA 0.326 4.666 4.340 0.001 0.000 0.268 32 R C -0.810 175.431 176.300 -0.099 0.000 1.014 32 R CA -1.083 54.937 56.100 -0.133 0.000 0.946 32 R CB 1.191 31.411 30.300 -0.134 0.000 1.208 32 R HN 0.840 nan 8.270 nan 0.000 0.477 33 D N 0.158 120.525 120.400 -0.055 0.000 2.529 33 D HA 0.103 4.743 4.640 0.001 0.000 0.273 33 D C 1.242 177.551 176.300 0.015 0.000 1.197 33 D CA -0.696 53.314 54.000 0.017 0.000 1.070 33 D CB 0.362 41.215 40.800 0.089 0.000 1.134 33 D HN 0.572 nan 8.370 nan 0.000 0.590 34 I N -3.352 117.245 120.570 0.044 0.000 3.001 34 I HA -0.006 4.164 4.170 0.001 0.000 0.268 34 I C 0.389 176.508 176.117 0.003 0.000 1.267 34 I CA 0.892 62.204 61.300 0.019 0.000 1.472 34 I CB -0.289 37.727 38.000 0.027 0.000 1.089 34 I HN 0.047 nan 8.210 nan 0.000 0.468 35 D N 1.692 122.096 120.400 0.007 0.000 2.340 35 D HA 0.112 4.752 4.640 0.001 0.000 0.220 35 D C 1.800 178.088 176.300 -0.019 0.000 1.039 35 D CA 1.016 55.014 54.000 -0.004 0.000 0.866 35 D CB 0.568 41.371 40.800 0.005 0.000 0.913 35 D HN 0.625 nan 8.370 nan 0.000 0.523 36 G N 1.657 110.439 108.800 -0.031 0.000 2.162 36 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 36 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 36 G C 0.311 175.180 174.900 -0.051 0.000 0.976 36 G CA 0.003 45.071 45.100 -0.054 0.000 0.655 36 G HN 0.282 nan 8.290 nan 0.000 0.533 37 K N 0.880 121.260 120.400 -0.033 0.000 2.326 37 K HA 0.299 4.619 4.320 0.001 0.000 0.275 37 K C 0.237 176.810 176.600 -0.046 0.000 1.018 37 K CA -0.412 55.858 56.287 -0.029 0.000 0.962 37 K CB 0.676 33.171 32.500 -0.009 0.000 0.953 37 K HN 0.180 nan 8.250 nan 0.000 0.475 38 E N 2.434 122.608 120.200 -0.043 0.000 2.366 38 E HA -0.013 4.337 4.350 0.001 0.000 0.266 38 E C -0.490 176.081 176.600 -0.048 0.000 1.015 38 E CA -0.214 56.156 56.400 -0.051 0.000 0.906 38 E CB 0.494 30.175 29.700 -0.032 0.000 0.979 38 E HN 0.231 nan 8.360 nan 0.000 0.443 39 L N 2.662 123.839 121.223 -0.077 0.000 2.272 39 L HA 0.433 4.773 4.340 0.001 0.000 0.289 39 L C -0.396 176.428 176.870 -0.075 0.000 1.032 39 L CA -0.431 54.347 54.840 -0.103 0.000 0.810 39 L CB 1.190 43.120 42.059 -0.217 0.000 1.205 39 L HN 0.492 nan 8.230 nan 0.000 0.422 40 A N 3.389 126.181 122.820 -0.047 0.000 2.302 40 A HA 0.644 4.964 4.320 0.001 0.000 0.285 40 A C 1.082 178.645 177.584 -0.035 0.000 1.105 40 A CA 0.261 52.287 52.037 -0.018 0.000 0.816 40 A CB 0.411 19.413 19.000 0.003 0.000 1.067 40 A HN 1.808 nan 8.150 nan 0.000 0.489 41 G N -0.975 107.815 108.800 -0.017 0.000 2.176 41 G HA2 0.213 4.173 3.960 0.001 0.000 0.232 41 G HA3 0.213 4.173 3.960 0.001 0.000 0.232 41 G C 0.428 175.302 174.900 -0.043 0.000 0.986 41 G CA 0.233 45.321 45.100 -0.020 0.000 0.643 41 G HN 2.074 nan 8.290 nan 0.000 0.522 42 A N 0.717 123.497 122.820 -0.067 0.000 2.320 42 A HA 0.703 5.023 4.320 0.001 0.000 0.287 42 A C 0.596 178.095 177.584 -0.141 0.000 1.181 42 A CA 0.713 52.693 52.037 -0.095 0.000 0.831 42 A CB 0.463 19.403 19.000 -0.099 0.000 1.102 42 A HN 0.678 nan 8.150 nan 0.000 0.513 43 T N 4.911 119.377 114.554 -0.147 0.000 2.761 43 T HA 0.456 4.806 4.350 0.001 0.000 0.296 43 T C 0.026 174.527 174.700 -0.333 0.000 0.934 43 T CA 0.086 62.057 62.100 -0.213 0.000 1.091 43 T CB 0.122 68.913 68.868 -0.128 0.000 0.896 43 T HN 0.554 nan 8.240 nan 0.000 0.515 44 M N 3.019 122.235 119.600 -0.641 0.000 2.535 44 M HA 0.489 4.970 4.480 0.001 0.000 0.314 44 M C -0.089 175.689 176.300 -0.869 0.000 1.153 44 M CA -0.697 54.036 55.300 -0.944 0.000 0.924 44 M CB 2.182 33.656 32.600 -1.877 0.000 1.710 44 M HN 0.576 nan 8.290 nan 0.000 0.451 45 E N 1.408 121.328 120.200 -0.467 0.000 2.288 45 E HA 0.596 4.946 4.350 0.001 0.000 0.268 45 E C -1.582 175.112 176.600 0.156 0.000 0.885 45 E CA -1.015 55.329 56.400 -0.093 0.000 0.767 45 E CB 3.367 33.054 29.700 -0.021 0.000 1.220 45 E HN 0.398 nan 8.360 nan 0.000 0.427 46 L N 2.525 123.964 121.223 0.360 0.000 2.296 46 L HA 0.448 4.788 4.340 0.001 0.000 0.286 46 L C -0.977 175.938 176.870 0.076 0.000 1.023 46 L CA -0.087 54.857 54.840 0.174 0.000 0.812 46 L CB 0.786 42.845 42.059 -0.000 0.000 1.223 46 L HN 0.448 nan 8.230 nan 0.000 0.421 47 R N 2.680 123.186 120.500 0.010 0.000 2.670 47 R HA 0.449 4.789 4.340 0.001 0.000 0.289 47 R C -0.912 175.379 176.300 -0.015 0.000 0.965 47 R CA -0.901 55.202 56.100 0.005 0.000 0.899 47 R CB 1.502 31.794 30.300 -0.014 0.000 1.173 47 R HN 0.774 nan 8.270 nan 0.000 0.456 48 D N 0.331 120.713 120.400 -0.029 0.000 2.414 48 D HA -0.043 4.597 4.640 0.001 0.000 0.259 48 D C 0.874 177.031 176.300 -0.239 0.000 1.269 48 D CA -0.465 53.438 54.000 -0.161 0.000 1.028 48 D CB 0.426 41.160 40.800 -0.111 0.000 1.093 48 D HN 0.410 nan 8.370 nan 0.000 0.545 49 S N -1.404 114.098 115.700 -0.331 0.000 2.474 49 S HA -0.156 4.314 4.470 0.001 0.000 0.235 49 S C 1.680 176.184 174.600 -0.160 0.000 0.997 49 S CA 0.793 58.834 58.200 -0.265 0.000 0.949 49 S CB -0.873 62.153 63.200 -0.289 0.000 0.766 49 S HN 0.579 nan 8.310 nan 0.000 0.517 50 S N 0.410 116.033 115.700 -0.129 0.000 2.562 50 S HA 0.419 4.889 4.470 0.001 0.000 0.221 50 S C 1.620 176.182 174.600 -0.064 0.000 0.975 50 S CA 0.503 58.653 58.200 -0.084 0.000 0.918 50 S CB -0.618 62.542 63.200 -0.067 0.000 0.772 50 S HN 1.433 nan 8.310 nan 0.000 0.531 51 G N 1.210 109.967 108.800 -0.070 0.000 2.176 51 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 51 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 51 G C -0.056 174.828 174.900 -0.027 0.000 0.979 51 G CA 0.267 45.339 45.100 -0.047 0.000 0.641 51 G HN 0.748 nan 8.290 nan 0.000 0.530 52 K N 1.356 121.740 120.400 -0.026 0.000 2.368 52 K HA 0.408 4.729 4.320 0.001 0.000 0.282 52 K C 0.152 176.760 176.600 0.013 0.000 1.035 52 K CA 0.061 56.345 56.287 -0.005 0.000 0.973 52 K CB 0.205 32.703 32.500 -0.004 0.000 0.957 52 K HN 0.060 nan 8.250 nan 0.000 0.474 53 T N 5.727 120.297 114.554 0.028 0.000 2.769 53 T HA 0.120 4.470 4.350 0.001 0.000 0.293 53 T C 1.204 175.949 174.700 0.075 0.000 0.931 53 T CA -0.222 61.910 62.100 0.054 0.000 1.139 53 T CB 0.028 68.928 68.868 0.054 0.000 0.881 53 T HN 0.660 nan 8.240 nan 0.000 0.532 54 I N 0.093 120.723 120.570 0.099 0.000 4.070 54 I HA 0.461 4.631 4.170 0.001 0.000 0.328 54 I C 0.672 176.889 176.117 0.167 0.000 1.298 54 I CA -0.290 61.079 61.300 0.114 0.000 1.173 54 I CB 0.606 38.671 38.000 0.107 0.000 1.051 54 I HN 0.410 nan 8.210 nan 0.000 0.409 55 S N 0.091 115.932 115.700 0.236 0.000 2.533 55 S HA 0.623 5.093 4.470 0.001 0.000 0.271 55 S C -0.755 174.121 174.600 0.459 0.000 1.143 55 S CA -0.262 58.154 58.200 0.359 0.000 0.891 55 S CB 2.038 65.532 63.200 0.490 0.000 1.105 55 S HN 0.249 nan 8.310 nan 0.000 0.468 56 T N 4.107 118.916 114.554 0.425 0.000 2.861 56 T HA 0.756 5.107 4.350 0.001 0.000 0.287 56 T C -1.101 173.884 174.700 0.475 0.000 1.003 56 T CA -0.553 61.748 62.100 0.336 0.000 0.977 56 T CB 0.710 69.664 68.868 0.143 0.000 0.996 56 T HN 0.746 nan 8.240 nan 0.000 0.448 57 W N 2.347 123.696 121.300 0.081 0.000 3.025 57 W HA 0.831 5.491 4.660 0.001 0.000 0.343 57 W C -2.313 174.239 176.519 0.054 0.000 1.246 57 W CA -1.356 56.027 57.345 0.064 0.000 1.178 57 W CB 0.742 30.243 29.460 0.068 0.000 1.463 57 W HN 0.587 nan 8.180 nan 0.000 0.578 58 I N 3.111 123.767 120.570 0.143 0.000 2.404 58 I HA 0.458 4.628 4.170 0.001 0.000 0.293 58 I C 0.367 176.579 176.117 0.158 0.000 0.992 58 I CA -0.592 60.722 61.300 0.024 0.000 1.149 58 I CB 1.719 39.741 38.000 0.037 0.000 1.315 58 I HN 0.567 nan 8.210 nan 0.000 0.446 59 S N 4.242 119.995 115.700 0.089 0.000 2.560 59 S HA 0.193 4.663 4.470 0.001 0.000 0.284 59 S C 0.084 174.751 174.600 0.111 0.000 1.327 59 S CA 0.092 58.402 58.200 0.182 0.000 1.055 59 S CB 0.740 64.015 63.200 0.125 0.000 0.868 59 S HN 0.714 nan 8.310 nan 0.000 0.506 60 D N -0.181 120.287 120.400 0.113 0.000 2.594 60 D HA 0.250 4.890 4.640 0.001 0.000 0.256 60 D C 1.087 177.412 176.300 0.040 0.000 1.393 60 D CA 0.056 54.096 54.000 0.067 0.000 0.797 60 D CB -0.475 40.369 40.800 0.073 0.000 1.110 60 D HN 1.091 nan 8.370 nan 0.000 0.495 61 G N 0.069 108.889 108.800 0.033 0.000 2.176 61 G HA2 -0.247 3.713 3.960 0.001 0.000 0.253 61 G HA3 -0.247 3.713 3.960 0.001 0.000 0.253 61 G C -0.005 174.899 174.900 0.008 0.000 0.979 61 G CA 0.068 45.175 45.100 0.012 0.000 0.641 61 G HN 0.396 nan 8.290 nan 0.000 0.530 62 Q N -0.320 119.490 119.800 0.017 0.000 2.351 62 Q HA 0.645 4.985 4.340 0.001 0.000 0.273 62 Q C 0.441 176.438 176.000 -0.006 0.000 1.077 62 Q CA -0.821 54.982 55.803 -0.000 0.000 0.843 62 Q CB 2.233 30.968 28.738 -0.005 0.000 1.367 62 Q HN 0.223 nan 8.270 nan 0.000 0.449 63 V N 1.710 121.601 119.914 -0.038 0.000 2.763 63 V HA -0.009 4.111 4.120 0.001 0.000 0.306 63 V C 0.316 176.348 176.094 -0.103 0.000 1.059 63 V CA 0.126 62.377 62.300 -0.080 0.000 1.138 63 V CB 0.445 32.180 31.823 -0.147 0.000 0.940 63 V HN 0.566 nan 8.190 nan 0.000 0.489 64 K N 3.835 124.165 120.400 -0.116 0.000 2.235 64 K HA 0.333 4.654 4.320 0.001 0.000 0.266 64 K C -0.642 175.719 176.600 -0.398 0.000 0.980 64 K CA -0.336 55.766 56.287 -0.308 0.000 0.849 64 K CB 0.967 33.225 32.500 -0.404 0.000 1.098 64 K HN 0.678 nan 8.250 nan 0.000 0.445 65 D N 3.754 123.865 120.400 -0.481 0.000 2.193 65 D HA 0.325 4.965 4.640 0.001 0.000 0.249 65 D C -0.597 175.278 176.300 -0.709 0.000 1.034 65 D CA 0.021 53.815 54.000 -0.344 0.000 0.902 65 D CB 0.807 41.565 40.800 -0.069 0.000 1.182 65 D HN 0.323 nan 8.370 nan 0.000 0.436 66 F N 0.540 120.450 119.950 -0.067 0.000 2.588 66 F HA 0.338 4.865 4.527 0.000 0.000 0.310 66 F C -0.716 174.986 175.800 -0.165 0.000 1.082 66 F CA -0.878 57.094 58.000 -0.047 0.000 0.929 66 F CB 1.504 40.468 39.000 -0.061 0.000 1.254 66 F HN 0.182 nan 8.300 nan 0.000 0.455 67 Y N 3.402 123.810 120.300 0.179 0.000 2.363 67 Y HA 0.631 5.181 4.550 0.000 0.000 0.325 67 Y C -0.774 175.172 175.900 0.076 0.000 0.984 67 Y CA -0.640 57.517 58.100 0.095 0.000 1.248 67 Y CB 1.232 39.694 38.460 0.003 0.000 1.116 67 Y HN 0.272 nan 8.280 nan 0.000 0.470 68 L N 4.176 125.476 121.223 0.129 0.000 2.362 68 L HA 0.537 4.877 4.340 0.001 0.000 0.271 68 L C -0.331 176.606 176.870 0.112 0.000 1.002 68 L CA -1.166 53.699 54.840 0.042 0.000 0.818 68 L CB 1.429 43.353 42.059 -0.225 0.000 1.298 68 L HN 0.484 nan 8.230 nan 0.000 0.420 69 M N 1.783 121.478 119.600 0.159 0.000 2.198 69 M HA 0.307 4.787 4.480 0.001 0.000 0.315 69 M C -2.187 174.240 176.300 0.213 0.000 1.134 69 M CA -2.452 52.946 55.300 0.163 0.000 1.171 69 M CB -0.707 31.976 32.600 0.140 0.000 1.413 69 M HN 0.157 nan 8.290 nan 0.000 0.467 70 P HA 0.342 nan 4.420 nan 0.000 0.266 70 P C -0.098 177.243 177.300 0.068 0.000 1.195 70 P CA 0.421 63.591 63.100 0.116 0.000 0.768 70 P CB 0.414 32.150 31.700 0.060 0.000 0.838 71 G N 0.765 109.574 108.800 0.014 0.000 2.320 71 G HA2 0.306 4.266 3.960 0.001 0.000 0.297 71 G HA3 0.306 4.266 3.960 0.001 0.000 0.297 71 G C -1.956 172.710 174.900 -0.390 0.000 1.344 71 G CA -0.661 44.276 45.100 -0.272 0.000 0.851 71 G HN 0.510 nan 8.290 nan 0.000 0.567 72 K N -0.052 119.996 120.400 -0.587 0.000 2.159 72 K HA 0.721 5.041 4.320 0.001 0.000 0.266 72 K C -1.483 174.578 176.600 -0.899 0.000 0.975 72 K CA -0.499 55.464 56.287 -0.540 0.000 0.865 72 K CB 1.273 33.578 32.500 -0.325 0.000 1.087 72 K HN 0.532 nan 8.250 nan 0.000 0.446 73 Y N -0.272 119.589 120.300 -0.731 0.000 2.638 73 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 73 Y C -0.235 175.233 175.900 -0.721 0.000 1.084 73 Y CA -0.758 56.842 58.100 -0.834 0.000 1.068 73 Y CB 2.624 40.297 38.460 -1.312 0.000 1.294 73 Y HN 0.424 nan 8.280 nan 0.000 0.480 74 T N 1.800 116.184 114.554 -0.284 0.000 2.881 74 T HA 0.481 4.832 4.350 0.001 0.000 0.290 74 T C -1.382 173.277 174.700 -0.068 0.000 1.000 74 T CA -0.696 61.335 62.100 -0.115 0.000 0.978 74 T CB 0.561 69.401 68.868 -0.046 0.000 0.997 74 T HN 0.182 nan 8.240 nan 0.000 0.443 75 F N 2.196 122.266 119.950 0.201 0.000 2.411 75 F HA 0.549 5.076 4.527 0.001 0.000 0.350 75 F C 0.179 176.000 175.800 0.036 0.000 1.114 75 F CA -0.902 57.149 58.000 0.085 0.000 1.135 75 F CB 1.012 40.048 39.000 0.060 0.000 1.120 75 F HN 0.166 nan 8.300 nan 0.000 0.495 76 V N 3.192 123.202 119.914 0.159 0.000 2.531 76 V HA 0.254 4.375 4.120 0.001 0.000 0.301 76 V C -0.290 175.789 176.094 -0.026 0.000 1.034 76 V CA -1.122 61.215 62.300 0.062 0.000 0.865 76 V CB 1.721 33.561 31.823 0.028 0.000 0.995 76 V HN 0.686 nan 8.190 nan 0.000 0.424 77 E N 2.586 122.781 120.200 -0.009 0.000 2.105 77 E HA 0.209 4.560 4.350 0.001 0.000 0.285 77 E C 0.936 177.508 176.600 -0.047 0.000 1.055 77 E CA 0.087 56.453 56.400 -0.056 0.000 0.843 77 E CB 1.231 30.923 29.700 -0.013 0.000 1.067 77 E HN 0.888 nan 8.360 nan 0.000 0.398 78 T N 1.121 115.628 114.554 -0.079 0.000 3.057 78 T HA 0.355 4.706 4.350 0.001 0.000 0.254 78 T C 0.449 175.126 174.700 -0.038 0.000 1.094 78 T CA 0.195 62.264 62.100 -0.050 0.000 1.088 78 T CB 0.452 69.286 68.868 -0.057 0.000 0.934 78 T HN 0.327 nan 8.240 nan 0.000 0.497 79 A N 0.272 123.063 122.820 -0.048 0.000 2.540 79 A HA 0.827 5.147 4.320 0.001 0.000 0.297 79 A C -0.655 176.911 177.584 -0.030 0.000 1.056 79 A CA -0.633 51.388 52.037 -0.028 0.000 0.700 79 A CB 1.171 20.155 19.000 -0.027 0.000 1.280 79 A HN 0.695 nan 8.150 nan 0.000 0.398 80 A N 2.851 125.671 122.820 0.001 0.000 2.320 80 A HA 0.965 5.285 4.320 0.001 0.000 0.334 80 A C -2.465 175.141 177.584 0.035 0.000 1.147 80 A CA -1.705 50.339 52.037 0.011 0.000 0.820 80 A CB 0.214 19.255 19.000 0.069 0.000 1.218 80 A HN 0.630 nan 8.150 nan 0.000 0.482 81 P HA 0.201 nan 4.420 nan 0.000 0.274 81 P C -0.893 176.522 177.300 0.192 0.000 1.256 81 P CA -0.417 62.731 63.100 0.080 0.000 0.795 81 P CB 0.240 31.958 31.700 0.031 0.000 1.038 82 D N -0.306 120.182 120.400 0.147 0.000 2.525 82 D HA 0.249 4.889 4.640 0.001 0.000 0.235 82 D C 1.564 177.943 176.300 0.131 0.000 1.137 82 D CA 1.837 55.905 54.000 0.113 0.000 0.868 82 D CB -0.321 40.519 40.800 0.067 0.000 1.180 82 D HN 0.719 nan 8.370 nan 0.000 0.465 83 G N 1.278 110.093 108.800 0.025 0.000 2.157 83 G HA2 -0.267 3.693 3.960 0.001 0.000 0.248 83 G HA3 -0.267 3.693 3.960 0.001 0.000 0.248 83 G C -0.266 174.433 174.900 -0.335 0.000 0.979 83 G CA 0.026 45.038 45.100 -0.147 0.000 0.650 83 G HN 0.460 nan 8.290 nan 0.000 0.529 84 Y N 0.437 120.738 120.300 0.001 0.000 2.485 84 Y HA 0.605 5.155 4.550 0.001 0.000 0.345 84 Y C 0.514 176.416 175.900 0.003 0.000 0.998 84 Y CA -1.043 57.059 58.100 0.002 0.000 1.059 84 Y CB 1.391 39.852 38.460 0.003 0.000 1.234 84 Y HN 0.208 nan 8.280 nan 0.000 0.461 85 E N 0.696 120.990 120.200 0.157 0.000 2.318 85 E HA 0.408 4.758 4.350 0.001 0.000 0.265 85 E C -1.007 175.655 176.600 0.103 0.000 1.069 85 E CA -0.933 55.525 56.400 0.096 0.000 0.893 85 E CB 1.277 31.015 29.700 0.063 0.000 1.076 85 E HN 0.245 nan 8.360 nan 0.000 0.414 86 V N 2.204 122.158 119.914 0.066 0.000 2.585 86 V HA 0.137 4.257 4.120 0.001 0.000 0.296 86 V C 0.418 176.545 176.094 0.055 0.000 1.035 86 V CA -0.014 62.316 62.300 0.050 0.000 1.084 86 V CB 0.558 32.400 31.823 0.031 0.000 0.953 86 V HN 0.772 nan 8.190 nan 0.000 0.483 87 A N 4.637 127.491 122.820 0.057 0.000 2.366 87 A HA 0.537 4.857 4.320 0.001 0.000 0.249 87 A C 0.794 178.417 177.584 0.065 0.000 1.084 87 A CA 0.026 52.102 52.037 0.064 0.000 0.794 87 A CB 0.124 19.166 19.000 0.069 0.000 1.034 87 A HN 1.009 nan 8.150 nan 0.000 0.491 88 T N -0.109 114.485 114.554 0.068 0.000 2.918 88 T HA 0.519 4.870 4.350 0.001 0.000 0.302 88 T C 0.482 175.239 174.700 0.095 0.000 1.045 88 T CA -0.137 62.005 62.100 0.070 0.000 1.114 88 T CB 0.607 69.513 68.868 0.063 0.000 0.965 88 T HN 1.488 nan 8.240 nan 0.000 0.540 89 A N 2.590 125.465 122.820 0.092 0.000 2.466 89 A HA 0.503 4.823 4.320 0.001 0.000 0.238 89 A C 0.341 178.022 177.584 0.161 0.000 1.074 89 A CA -0.577 51.534 52.037 0.123 0.000 0.774 89 A CB -0.356 18.698 19.000 0.090 0.000 1.015 89 A HN 0.887 nan 8.150 nan 0.000 0.498 90 I N 1.650 122.367 120.570 0.245 0.000 2.355 90 I HA 0.212 4.382 4.170 0.001 0.000 0.288 90 I C -0.031 176.266 176.117 0.300 0.000 0.999 90 I CA -0.159 61.319 61.300 0.297 0.000 1.163 90 I CB 1.727 39.986 38.000 0.432 0.000 1.316 90 I HN 0.546 nan 8.210 nan 0.000 0.454 91 T N 7.061 121.737 114.554 0.204 0.000 2.856 91 T HA 0.571 4.922 4.350 0.001 0.000 0.292 91 T C -0.478 174.368 174.700 0.243 0.000 0.980 91 T CA -0.093 62.084 62.100 0.129 0.000 1.091 91 T CB 0.471 69.369 68.868 0.049 0.000 0.936 91 T HN 0.436 nan 8.240 nan 0.000 0.503 92 F N -0.298 119.664 119.950 0.020 0.000 2.662 92 F HA 0.802 5.329 4.527 0.000 0.000 0.312 92 F C -0.351 175.484 175.800 0.058 0.000 1.113 92 F CA -1.220 56.806 58.000 0.044 0.000 0.951 92 F CB 1.243 40.278 39.000 0.057 0.000 1.344 92 F HN 0.553 nan 8.300 nan 0.000 0.462 93 T N -0.346 114.325 114.554 0.194 0.000 2.924 93 T HA 0.835 5.186 4.350 0.001 0.000 0.291 93 T C -1.501 173.347 174.700 0.247 0.000 1.045 93 T CA -0.831 61.328 62.100 0.098 0.000 1.015 93 T CB 1.706 70.598 68.868 0.040 0.000 1.103 93 T HN 0.794 nan 8.240 nan 0.000 0.496 94 V N 3.256 123.292 119.914 0.204 0.000 2.638 94 V HA 0.587 4.708 4.120 0.001 0.000 0.306 94 V C -0.565 175.604 176.094 0.125 0.000 1.052 94 V CA -1.018 61.403 62.300 0.201 0.000 0.885 94 V CB 1.622 33.600 31.823 0.259 0.000 0.999 94 V HN 1.156 nan 8.190 nan 0.000 0.424 95 N N 2.293 121.049 118.700 0.094 0.000 2.518 95 N HA 0.321 5.062 4.740 0.001 0.000 0.284 95 N C 0.784 176.332 175.510 0.064 0.000 1.230 95 N CA -0.743 52.346 53.050 0.065 0.000 0.941 95 N CB 0.981 39.496 38.487 0.047 0.000 1.219 95 N HN 0.542 nan 8.380 nan 0.000 0.560 96 E N -0.341 119.889 120.200 0.049 0.000 2.160 96 E HA -0.211 4.139 4.350 0.001 0.000 0.195 96 E C 0.888 177.516 176.600 0.046 0.000 0.991 96 E CA 1.716 58.144 56.400 0.047 0.000 0.810 96 E CB -0.170 29.551 29.700 0.035 0.000 0.742 96 E HN 0.715 nan 8.360 nan 0.000 0.466 97 Q N -1.201 118.624 119.800 0.042 0.000 2.403 97 Q HA 0.212 4.552 4.340 0.001 0.000 0.203 97 Q C 0.851 176.877 176.000 0.043 0.000 0.932 97 Q CA 0.402 56.228 55.803 0.039 0.000 0.945 97 Q CB 0.503 29.260 28.738 0.032 0.000 1.045 97 Q HN 0.445 nan 8.270 nan 0.000 0.511 98 G N 1.292 110.123 108.800 0.053 0.000 2.157 98 G HA2 -0.343 3.617 3.960 0.001 0.000 0.248 98 G HA3 -0.343 3.617 3.960 0.001 0.000 0.248 98 G C -0.012 174.921 174.900 0.055 0.000 0.979 98 G CA 0.094 45.227 45.100 0.056 0.000 0.650 98 G HN 0.404 nan 8.290 nan 0.000 0.529 99 Q N 0.366 120.200 119.800 0.056 0.000 2.297 99 Q HA 0.502 4.842 4.340 0.001 0.000 0.267 99 Q C -0.222 175.827 176.000 0.083 0.000 1.006 99 Q CA -0.240 55.598 55.803 0.058 0.000 0.896 99 Q CB 0.905 29.673 28.738 0.050 0.000 1.186 99 Q HN 0.253 nan 8.270 nan 0.000 0.392 100 V N 4.123 124.087 119.914 0.084 0.000 2.448 100 V HA 0.435 4.556 4.120 0.001 0.000 0.295 100 V C -0.446 175.719 176.094 0.118 0.000 1.025 100 V CA -0.618 61.757 62.300 0.124 0.000 0.859 100 V CB 1.959 33.839 31.823 0.094 0.000 0.988 100 V HN 0.845 nan 8.190 nan 0.000 0.431 101 T N 4.166 118.816 114.554 0.160 0.000 2.841 101 T HA 0.628 4.978 4.350 0.001 0.000 0.285 101 T C -0.661 174.142 174.700 0.173 0.000 0.991 101 T CA -0.458 61.719 62.100 0.129 0.000 0.966 101 T CB 1.696 70.623 68.868 0.097 0.000 0.962 101 T HN 0.334 nan 8.240 nan 0.000 0.438 102 V N 4.358 124.355 119.914 0.139 0.000 2.443 102 V HA 0.373 4.493 4.120 0.001 0.000 0.293 102 V C -0.157 176.000 176.094 0.106 0.000 1.021 102 V CA -1.164 61.229 62.300 0.154 0.000 0.848 102 V CB 1.273 33.184 31.823 0.148 0.000 0.998 102 V HN 0.989 nan 8.190 nan 0.000 0.424 103 N N 4.064 122.823 118.700 0.099 0.000 2.714 103 N HA -0.215 4.526 4.740 0.001 0.000 0.252 103 N C 1.205 176.748 175.510 0.054 0.000 1.014 103 N CA 1.579 54.672 53.050 0.071 0.000 0.735 103 N CB -1.029 37.500 38.487 0.069 0.000 0.924 103 N HN 1.578 nan 8.380 nan 0.000 0.540 104 G N -1.155 107.677 108.800 0.053 0.000 2.179 104 G HA2 -0.373 3.587 3.960 0.001 0.000 0.260 104 G HA3 -0.373 3.587 3.960 0.001 0.000 0.260 104 G C 0.003 174.926 174.900 0.039 0.000 0.977 104 G CA 0.817 45.942 45.100 0.041 0.000 0.641 104 G HN 0.694 nan 8.290 nan 0.000 0.533 105 K N 0.527 120.955 120.400 0.046 0.000 2.339 105 K HA 0.731 5.051 4.320 0.001 0.000 0.264 105 K C 0.143 176.771 176.600 0.047 0.000 0.986 105 K CA -0.010 56.300 56.287 0.039 0.000 0.866 105 K CB 1.005 33.525 32.500 0.034 0.000 1.103 105 K HN 0.537 nan 8.250 nan 0.000 0.441 106 A N 2.849 125.693 122.820 0.040 0.000 2.325 106 A HA 0.618 4.939 4.320 0.001 0.000 0.333 106 A C -0.678 176.927 177.584 0.034 0.000 1.155 106 A CA -0.530 51.534 52.037 0.044 0.000 0.814 106 A CB 1.839 20.864 19.000 0.041 0.000 1.206 106 A HN 0.673 nan 8.150 nan 0.000 0.482 107 T N 0.572 115.148 114.554 0.036 0.000 2.883 107 T HA 0.601 4.951 4.350 0.001 0.000 0.301 107 T C -1.287 173.429 174.700 0.027 0.000 1.158 107 T CA -0.594 61.521 62.100 0.026 0.000 1.007 107 T CB 0.978 69.858 68.868 0.019 0.000 1.186 107 T HN 0.647 nan 8.240 nan 0.000 0.499 108 K N 1.211 121.623 120.400 0.020 0.000 2.378 108 K HA 0.673 4.994 4.320 0.001 0.000 0.252 108 K C -0.424 176.182 176.600 0.010 0.000 0.931 108 K CA -0.634 55.664 56.287 0.019 0.000 0.794 108 K CB 1.991 34.504 32.500 0.022 0.000 1.181 108 K HN 1.105 nan 8.250 nan 0.000 0.425 109 G N 2.675 111.478 108.800 0.005 0.000 3.439 109 G HA2 -0.114 3.846 3.960 0.001 0.000 0.684 109 G HA3 -0.114 3.846 3.960 0.001 0.000 0.684 109 G C -0.623 174.262 174.900 -0.024 0.000 1.005 109 G CA -0.486 44.612 45.100 -0.004 0.000 0.837 109 G HN 0.804 nan 8.290 nan 0.000 0.470 110 D N -1.992 118.375 120.400 -0.055 0.000 2.723 110 D HA -0.067 4.573 4.640 0.001 0.000 0.236 110 D C 1.193 177.439 176.300 -0.090 0.000 1.138 110 D CA 2.031 55.970 54.000 -0.102 0.000 0.676 110 D CB -1.473 39.289 40.800 -0.063 0.000 1.069 110 D HN 1.915 nan 8.370 nan 0.000 0.430 111 A N 0.552 123.320 122.820 -0.087 0.000 2.546 111 A HA 0.283 4.603 4.320 0.001 0.000 0.243 111 A C 0.184 177.741 177.584 -0.044 0.000 1.063 111 A CA 0.525 52.535 52.037 -0.046 0.000 0.757 111 A CB 0.185 19.162 19.000 -0.039 0.000 0.991 111 A HN 0.511 nan 8.150 nan 0.000 0.503 112 H N 2.154 121.162 119.070 -0.103 0.000 2.970 112 H HA 0.524 5.081 4.556 0.001 0.000 0.315 112 H C -1.053 174.220 175.328 -0.092 0.000 0.992 112 H CA -0.812 55.170 56.048 -0.111 0.000 1.363 112 H CB 0.636 30.328 29.762 -0.117 0.000 1.532 112 H HN 0.616 nan 8.280 nan 0.000 0.514 113 I N 5.839 126.516 120.570 0.177 0.000 2.353 113 I HA 0.206 4.376 4.170 0.001 0.000 0.293 113 I C -0.435 175.667 176.117 -0.024 0.000 0.992 113 I CA -0.822 60.532 61.300 0.089 0.000 1.268 113 I CB 1.606 39.693 38.000 0.145 0.000 1.387 113 I HN 0.288 nan 8.210 nan 0.000 0.478 114 V N 7.209 127.051 119.914 -0.120 0.000 2.448 114 V HA 0.360 4.480 4.120 0.001 0.000 0.295 114 V C -0.102 175.898 176.094 -0.156 0.000 1.025 114 V CA -0.618 61.520 62.300 -0.271 0.000 0.859 114 V CB 1.763 33.427 31.823 -0.265 0.000 0.988 114 V HN 0.694 nan 8.190 nan 0.000 0.431 115 M N 5.911 125.375 119.600 -0.227 0.000 2.080 115 M HA 0.543 5.023 4.480 0.001 0.000 0.350 115 M C -1.234 175.023 176.300 -0.072 0.000 1.173 115 M CA -0.367 54.922 55.300 -0.018 0.000 1.052 115 M CB 1.173 33.879 32.600 0.176 0.000 1.577 115 M HN 0.464 nan 8.290 nan 0.000 0.455 116 V N 3.866 123.763 119.914 -0.028 0.000 2.407 116 V HA 0.221 4.341 4.120 0.001 0.000 0.278 116 V C -0.472 175.628 176.094 0.009 0.000 1.037 116 V CA -0.512 61.771 62.300 -0.027 0.000 0.900 116 V CB 1.412 33.226 31.823 -0.016 0.000 0.983 116 V HN 0.786 nan 8.190 nan 0.000 0.459 117 D N 2.986 123.386 120.400 -0.000 0.000 2.280 117 D HA 0.689 5.329 4.640 0.001 0.000 0.236 117 D C 0.330 176.750 176.300 0.201 0.000 1.082 117 D CA 0.049 54.080 54.000 0.051 0.000 0.834 117 D CB 2.035 42.742 40.800 -0.155 0.000 1.100 117 D HN 0.958 nan 8.370 nan 0.000 0.486 118 A N 0.000 122.950 122.820 0.216 0.000 2.254 118 A HA 0.000 4.320 4.320 0.001 0.000 0.244 118 A CA 0.000 52.143 52.037 0.176 0.000 0.836 118 A CB 0.000 19.050 19.000 0.084 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486