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 2e1a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAI 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 0.000 1 M C 0.000 176.280 176.300 -0.033 0.000 0.000 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.000 1 M CB 0.000 32.577 32.600 -0.038 0.000 0.000 2 V N 2.486 122.373 119.914 -0.045 0.000 2.378 2 V HA 0.565 4.685 4.120 -0.001 0.000 0.288 2 V C -0.347 175.705 176.094 -0.071 0.000 1.016 2 V CA -0.362 61.912 62.300 -0.044 0.000 0.840 2 V CB 1.757 33.559 31.823 -0.036 0.000 0.994 2 V HN 0.884 nan 8.190 nan 0.000 0.431 3 T N 4.429 118.945 114.554 -0.063 0.000 2.794 3 T HA 0.812 5.161 4.350 -0.001 0.000 0.280 3 T C -0.070 174.572 174.700 -0.098 0.000 0.987 3 T CA -0.282 61.752 62.100 -0.109 0.000 0.993 3 T CB 1.625 70.442 68.868 -0.086 0.000 0.939 3 T HN 0.970 nan 8.240 nan 0.000 0.449 4 A N 2.608 125.315 122.820 -0.190 0.000 2.549 4 A HA 0.821 5.140 4.320 -0.001 0.000 0.297 4 A C -1.644 175.782 177.584 -0.264 0.000 1.061 4 A CA -0.769 51.200 52.037 -0.113 0.000 0.690 4 A CB 1.142 20.117 19.000 -0.042 0.000 1.287 4 A HN 0.685 nan 8.150 nan 0.000 0.402 5 F N 0.994 120.933 119.950 -0.018 0.000 2.436 5 F HA 0.636 5.163 4.527 -0.001 0.000 0.340 5 F C 0.120 175.898 175.800 -0.036 0.000 1.113 5 F CA -0.320 57.667 58.000 -0.021 0.000 1.022 5 F CB 1.805 40.789 39.000 -0.027 0.000 1.128 5 F HN 0.327 nan 8.300 nan 0.000 0.466 6 I N 5.001 125.632 120.570 0.103 0.000 2.389 6 I HA 0.347 4.516 4.170 -0.001 0.000 0.288 6 I C -0.922 175.175 176.117 -0.034 0.000 0.999 6 I CA -0.604 60.712 61.300 0.028 0.000 1.129 6 I CB 1.589 39.618 38.000 0.049 0.000 1.288 6 I HN 0.350 nan 8.210 nan 0.000 0.444 7 L N 7.083 128.181 121.223 -0.208 0.000 2.295 7 L HA 0.611 4.950 4.340 -0.001 0.000 0.285 7 L C -0.398 176.265 176.870 -0.346 0.000 1.035 7 L CA -0.321 54.249 54.840 -0.449 0.000 0.806 7 L CB 1.297 42.659 42.059 -1.162 0.000 1.214 7 L HN 0.540 nan 8.230 nan 0.000 0.426 8 M N 2.900 122.471 119.600 -0.047 0.000 2.572 8 M HA 0.572 5.051 4.480 -0.001 0.000 0.299 8 M C -1.005 175.462 176.300 0.279 0.000 1.205 8 M CA -0.784 54.594 55.300 0.131 0.000 0.876 8 M CB 2.926 35.569 32.600 0.072 0.000 1.728 8 M HN 0.152 nan 8.290 nan 0.000 0.458 9 V N 0.784 120.845 119.914 0.244 0.000 2.581 9 V HA 0.792 4.911 4.120 -0.001 0.000 0.303 9 V C -0.009 176.139 176.094 0.090 0.000 1.041 9 V CA -0.473 61.922 62.300 0.158 0.000 0.907 9 V CB 1.870 33.753 31.823 0.101 0.000 0.994 9 V HN 1.002 nan 8.190 nan 0.000 0.442 10 T N 0.990 115.580 114.554 0.060 0.000 2.901 10 T HA 0.799 5.149 4.350 -0.001 0.000 0.293 10 T C -0.146 174.569 174.700 0.025 0.000 1.084 10 T CA -0.386 61.736 62.100 0.038 0.000 1.008 10 T CB 1.816 70.703 68.868 0.032 0.000 1.170 10 T HN 1.127 nan 8.240 nan 0.000 0.509 11 A N 1.376 124.206 122.820 0.017 0.000 2.548 11 A HA 0.573 4.893 4.320 -0.001 0.000 0.247 11 A C 1.089 178.680 177.584 0.011 0.000 1.067 11 A CA -0.066 51.978 52.037 0.012 0.000 0.757 11 A CB -1.125 17.880 19.000 0.008 0.000 0.996 11 A HN 1.695 nan 8.150 nan 0.000 0.504 12 A N 2.419 125.246 122.820 0.011 0.000 2.580 12 A HA 0.438 4.757 4.320 -0.001 0.000 0.244 12 A C 1.732 179.321 177.584 0.009 0.000 1.045 12 A CA 0.984 53.027 52.037 0.011 0.000 0.761 12 A CB -0.811 18.196 19.000 0.011 0.000 0.962 12 A HN 2.788 nan 8.150 nan 0.000 0.512 13 G N 2.011 110.816 108.800 0.008 0.000 2.176 13 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.253 13 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.253 13 G C 0.766 175.668 174.900 0.004 0.000 0.979 13 G CA 0.626 45.729 45.100 0.006 0.000 0.641 13 G HN 0.699 nan 8.290 nan 0.000 0.530 14 K N 0.519 120.922 120.400 0.004 0.000 2.373 14 K HA 0.129 4.449 4.320 -0.001 0.000 0.200 14 K C 2.163 178.765 176.600 0.003 0.000 1.054 14 K CA 0.742 57.031 56.287 0.003 0.000 1.065 14 K CB 0.225 32.727 32.500 0.004 0.000 0.886 14 K HN 0.660 nan 8.250 nan 0.000 0.546 15 E N 1.480 121.683 120.200 0.004 0.000 2.114 15 E HA -0.237 4.113 4.350 -0.001 0.000 0.199 15 E C 1.616 178.215 176.600 -0.001 0.000 1.008 15 E CA 1.255 57.657 56.400 0.004 0.000 0.810 15 E CB -0.291 29.409 29.700 0.001 0.000 0.739 15 E HN 0.224 nan 8.360 nan 0.000 0.456 16 R N 0.824 121.321 120.500 -0.006 0.000 2.062 16 R HA -0.095 4.244 4.340 -0.001 0.000 0.229 16 R C 2.502 178.797 176.300 -0.009 0.000 1.128 16 R CA 1.544 57.638 56.100 -0.010 0.000 0.960 16 R CB -0.279 30.014 30.300 -0.011 0.000 0.855 16 R HN 0.350 nan 8.270 nan 0.000 0.432 17 E N 0.654 120.850 120.200 -0.006 0.000 2.204 17 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 17 E C 1.669 178.266 176.600 -0.006 0.000 0.990 17 E CA 1.045 57.442 56.400 -0.006 0.000 0.821 17 E CB -0.399 29.298 29.700 -0.005 0.000 0.750 17 E HN 0.017 nan 8.360 nan 0.000 0.477 18 V N 0.680 120.592 119.914 -0.003 0.000 2.379 18 V HA -0.157 3.962 4.120 -0.001 0.000 0.245 18 V C 2.438 178.532 176.094 -0.000 0.000 1.044 18 V CA 1.916 64.215 62.300 -0.002 0.000 1.036 18 V CB -0.444 31.381 31.823 0.003 0.000 0.664 18 V HN 0.376 nan 8.190 nan 0.000 0.453 19 M N -0.428 119.170 119.600 -0.002 0.000 2.117 19 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 19 M C 2.301 178.592 176.300 -0.014 0.000 1.065 19 M CA 1.680 56.976 55.300 -0.007 0.000 1.114 19 M CB -0.172 32.418 32.600 -0.017 0.000 1.361 19 M HN 0.284 nan 8.290 nan 0.000 0.408 20 E N 0.923 121.113 120.200 -0.015 0.000 2.058 20 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 20 E C 1.835 178.430 176.600 -0.008 0.000 0.997 20 E CA 1.488 57.878 56.400 -0.016 0.000 0.801 20 E CB -0.510 29.181 29.700 -0.014 0.000 0.746 20 E HN 0.588 nan 8.360 nan 0.000 0.450 21 K N 0.454 120.852 120.400 -0.003 0.000 2.063 21 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 21 K C 2.435 179.045 176.600 0.017 0.000 1.048 21 K CA 0.922 57.210 56.287 0.002 0.000 0.928 21 K CB -0.243 32.255 32.500 -0.004 0.000 0.713 21 K HN 0.088 nan 8.250 nan 0.000 0.442 22 L N 0.865 122.101 121.223 0.022 0.000 2.046 22 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 22 L C 2.269 179.163 176.870 0.040 0.000 1.077 22 L CA 1.059 55.930 54.840 0.052 0.000 0.747 22 L CB -0.417 41.672 42.059 0.050 0.000 0.896 22 L HN 0.183 nan 8.230 nan 0.000 0.432 23 L N -0.443 120.782 121.223 0.002 0.000 2.353 23 L HA -0.156 4.183 4.340 -0.001 0.000 0.220 23 L C 2.627 179.491 176.870 -0.009 0.000 1.133 23 L CA 0.677 55.505 54.840 -0.019 0.000 0.798 23 L CB -0.596 41.438 42.059 -0.043 0.000 0.922 23 L HN 0.246 nan 8.230 nan 0.000 0.445 24 A N -0.659 122.165 122.820 0.006 0.000 2.021 24 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 24 A C 1.296 178.894 177.584 0.023 0.000 1.163 24 A CA 0.197 52.239 52.037 0.008 0.000 0.676 24 A CB -0.165 18.840 19.000 0.009 0.000 0.818 24 A HN 0.242 nan 8.150 nan 0.000 0.453 25 M N 1.271 120.903 119.600 0.053 0.000 2.217 25 M HA 0.122 4.601 4.480 -0.001 0.000 0.352 25 M C -1.290 175.025 176.300 0.025 0.000 1.376 25 M CA -1.499 53.857 55.300 0.092 0.000 1.107 25 M CB 0.792 33.533 32.600 0.235 0.000 1.723 25 M HN 0.079 nan 8.290 nan 0.000 0.461 26 P HA -0.160 nan 4.420 nan 0.000 0.218 26 P C 0.336 177.566 177.300 -0.116 0.000 1.149 26 P CA 1.518 64.590 63.100 -0.046 0.000 0.817 26 P CB 0.148 31.829 31.700 -0.032 0.000 0.785 27 E N -0.262 119.816 120.200 -0.202 0.000 2.274 27 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 27 E C 0.570 176.951 176.600 -0.364 0.000 0.996 27 E CA 0.271 56.435 56.400 -0.394 0.000 0.840 27 E CB -0.549 28.642 29.700 -0.848 0.000 0.772 27 E HN 0.102 nan 8.360 nan 0.000 0.491 28 V N 2.560 122.336 119.914 -0.230 0.000 2.405 28 V HA 0.012 4.131 4.120 -0.001 0.000 0.264 28 V C 0.988 177.012 176.094 -0.117 0.000 1.048 28 V CA -0.018 62.196 62.300 -0.143 0.000 0.966 28 V CB 1.100 32.905 31.823 -0.029 0.000 1.015 28 V HN 0.090 nan 8.190 nan 0.000 0.477 29 K N 3.588 123.909 120.400 -0.131 0.000 2.211 29 K HA 0.125 4.445 4.320 -0.001 0.000 0.201 29 K C 0.587 177.148 176.600 -0.065 0.000 1.052 29 K CA 0.653 56.880 56.287 -0.099 0.000 0.973 29 K CB 0.324 32.754 32.500 -0.116 0.000 0.766 29 K HN 0.947 nan 8.250 nan 0.000 0.466 30 E N -1.054 119.112 120.200 -0.056 0.000 2.390 30 E HA 0.674 5.023 4.350 -0.001 0.000 0.280 30 E C -1.616 174.970 176.600 -0.024 0.000 0.992 30 E CA -1.089 55.289 56.400 -0.037 0.000 0.790 30 E CB 1.856 31.614 29.700 0.097 0.000 1.248 30 E HN -0.071 nan 8.360 nan 0.000 0.447 31 A N 1.729 124.461 122.820 -0.148 0.000 2.488 31 A HA 0.715 5.035 4.320 -0.001 0.000 0.298 31 A C -2.030 175.411 177.584 -0.238 0.000 1.044 31 A CA -0.610 51.386 52.037 -0.068 0.000 0.693 31 A CB 1.078 20.043 19.000 -0.057 0.000 1.272 31 A HN 0.548 nan 8.150 nan 0.000 0.402 32 Y N 0.242 120.559 120.300 0.028 0.000 2.534 32 Y HA 0.503 5.053 4.550 -0.001 0.000 0.345 32 Y C -0.101 175.799 175.900 0.001 0.000 1.031 32 Y CA -0.874 57.235 58.100 0.015 0.000 1.022 32 Y CB 2.390 40.865 38.460 0.025 0.000 1.292 32 Y HN 0.479 nan 8.280 nan 0.000 0.459 33 V N 4.410 124.406 119.914 0.137 0.000 2.432 33 V HA 0.533 4.652 4.120 -0.001 0.000 0.275 33 V C -0.228 175.865 176.094 -0.002 0.000 1.043 33 V CA -0.586 61.735 62.300 0.035 0.000 0.925 33 V CB 0.892 32.699 31.823 -0.027 0.000 0.985 33 V HN 0.572 nan 8.190 nan 0.000 0.466 34 V N 2.678 122.581 119.914 -0.018 0.000 2.960 34 V HA 0.651 4.771 4.120 -0.001 0.000 0.315 34 V C -1.122 174.925 176.094 -0.077 0.000 1.087 34 V CA -1.151 61.126 62.300 -0.037 0.000 0.982 34 V CB 1.791 33.651 31.823 0.061 0.000 1.039 34 V HN 0.566 nan 8.190 nan 0.000 0.437 35 Y N 1.389 121.720 120.300 0.052 0.000 2.310 35 Y HA 0.817 5.367 4.550 -0.001 0.000 0.326 35 Y C 1.008 176.931 175.900 0.038 0.000 1.151 35 Y CA 1.190 59.312 58.100 0.038 0.000 1.195 35 Y CB 1.384 39.858 38.460 0.023 0.000 1.210 35 Y HN 1.434 nan 8.280 nan 0.000 0.483 36 G N 1.708 110.632 108.800 0.206 0.000 2.298 36 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.309 36 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.309 36 G C 0.466 175.390 174.900 0.041 0.000 1.279 36 G CA -0.194 44.971 45.100 0.108 0.000 1.042 36 G HN 0.558 nan 8.290 nan 0.000 0.480 37 E N -1.107 119.072 120.200 -0.035 0.000 2.118 37 E HA -0.075 4.275 4.350 -0.001 0.000 0.195 37 E C 0.179 176.595 176.600 -0.307 0.000 0.992 37 E CA 1.003 57.283 56.400 -0.201 0.000 0.804 37 E CB -0.059 29.449 29.700 -0.320 0.000 0.741 37 E HN 0.397 nan 8.360 nan 0.000 0.458 38 Y N 0.025 120.348 120.300 0.038 0.000 2.453 38 Y HA 0.138 4.687 4.550 -0.002 0.000 0.326 38 Y C 0.835 176.754 175.900 0.032 0.000 1.186 38 Y CA -0.680 57.441 58.100 0.035 0.000 1.200 38 Y CB 1.317 39.800 38.460 0.039 0.000 1.247 38 Y HN -0.099 nan 8.280 nan 0.000 0.482 39 D N 0.479 121.004 120.400 0.208 0.000 2.423 39 D HA 0.164 4.804 4.640 -0.001 0.000 0.212 39 D C -0.531 175.824 176.300 0.091 0.000 1.060 39 D CA 0.718 54.780 54.000 0.103 0.000 0.872 39 D CB 0.805 41.647 40.800 0.069 0.000 1.012 39 D HN 0.140 nan 8.370 nan 0.000 0.503 40 L N 0.508 121.806 121.223 0.124 0.000 2.409 40 L HA 0.527 4.866 4.340 -0.001 0.000 0.262 40 L C -1.305 175.623 176.870 0.095 0.000 0.992 40 L CA -0.869 54.030 54.840 0.098 0.000 0.817 40 L CB 3.104 45.208 42.059 0.075 0.000 1.350 40 L HN -0.170 nan 8.230 nan 0.000 0.411 41 I N 3.026 123.667 120.570 0.120 0.000 2.571 41 I HA 0.688 4.858 4.170 -0.001 0.000 0.289 41 I C -1.417 174.806 176.117 0.175 0.000 1.115 41 I CA -0.663 60.717 61.300 0.133 0.000 1.045 41 I CB 1.720 39.811 38.000 0.151 0.000 1.238 41 I HN 0.419 nan 8.210 nan 0.000 0.424 42 V N 3.810 123.805 119.914 0.134 0.000 2.735 42 V HA 0.611 4.731 4.120 -0.001 0.000 0.310 42 V C -0.906 175.180 176.094 -0.013 0.000 1.061 42 V CA -0.794 61.556 62.300 0.084 0.000 0.913 42 V CB 1.766 33.624 31.823 0.060 0.000 1.005 42 V HN 0.831 nan 8.190 nan 0.000 0.428 43 K N 3.208 123.526 120.400 -0.137 0.000 2.263 43 K HA 0.730 5.049 4.320 -0.001 0.000 0.272 43 K C -1.370 175.024 176.600 -0.344 0.000 1.033 43 K CA -0.494 55.494 56.287 -0.498 0.000 0.884 43 K CB 1.710 33.888 32.500 -0.537 0.000 1.107 43 K HN 0.746 nan 8.250 nan 0.000 0.460 44 V N 3.574 123.270 119.914 -0.362 0.000 2.769 44 V HA 0.383 4.503 4.120 -0.001 0.000 0.312 44 V C -0.656 175.256 176.094 -0.303 0.000 1.058 44 V CA -0.719 61.385 62.300 -0.327 0.000 0.952 44 V CB 1.839 33.468 31.823 -0.324 0.000 1.019 44 V HN 0.837 nan 8.190 nan 0.000 0.445 45 E N 1.696 121.723 120.200 -0.288 0.000 2.302 45 E HA 0.508 4.858 4.350 -0.001 0.000 0.263 45 E C -0.956 175.523 176.600 -0.202 0.000 0.897 45 E CA -0.419 55.855 56.400 -0.211 0.000 0.809 45 E CB 2.202 31.802 29.700 -0.167 0.000 1.270 45 E HN 0.893 nan 8.360 nan 0.000 0.410 46 T N -1.413 113.046 114.554 -0.159 0.000 2.926 46 T HA 0.244 4.593 4.350 -0.001 0.000 0.289 46 T C 0.730 175.383 174.700 -0.078 0.000 1.054 46 T CA -0.786 61.239 62.100 -0.126 0.000 1.015 46 T CB 1.445 70.246 68.868 -0.112 0.000 1.167 46 T HN 0.351 nan 8.240 nan 0.000 0.526 47 D N 0.366 120.732 120.400 -0.057 0.000 2.162 47 D HA 0.020 4.659 4.640 -0.001 0.000 0.203 47 D C 1.016 177.300 176.300 -0.028 0.000 0.967 47 D CA 0.970 54.947 54.000 -0.039 0.000 0.840 47 D CB -0.463 40.318 40.800 -0.030 0.000 0.972 47 D HN 0.787 nan 8.370 nan 0.000 0.482 48 T N -3.049 111.491 114.554 -0.023 0.000 2.906 48 T HA 0.381 4.731 4.350 -0.001 0.000 0.295 48 T C 0.712 175.408 174.700 -0.007 0.000 1.075 48 T CA -0.903 61.190 62.100 -0.012 0.000 1.005 48 T CB 2.052 70.917 68.868 -0.005 0.000 1.136 48 T HN -0.097 nan 8.240 nan 0.000 0.498 49 L N 1.467 122.690 121.223 -0.001 0.000 2.046 49 L HA 0.105 4.445 4.340 -0.001 0.000 0.208 49 L C 2.626 179.506 176.870 0.016 0.000 1.077 49 L CA 2.037 56.881 54.840 0.007 0.000 0.747 49 L CB -0.920 41.144 42.059 0.008 0.000 0.896 49 L HN 0.937 nan 8.230 nan 0.000 0.432 50 K N -0.627 119.781 120.400 0.014 0.000 2.034 50 K HA -0.252 4.067 4.320 -0.001 0.000 0.214 50 K C 1.730 178.347 176.600 0.029 0.000 1.051 50 K CA 2.144 58.442 56.287 0.019 0.000 0.931 50 K CB -0.290 32.218 32.500 0.013 0.000 0.715 50 K HN 0.411 nan 8.250 nan 0.000 0.446 51 D N 0.687 121.101 120.400 0.025 0.000 2.218 51 D HA -0.147 4.492 4.640 -0.001 0.000 0.204 51 D C 1.888 178.232 176.300 0.073 0.000 0.976 51 D CA 0.707 54.730 54.000 0.039 0.000 0.853 51 D CB -0.064 40.743 40.800 0.011 0.000 0.939 51 D HN 0.201 nan 8.370 nan 0.000 0.481 52 L N 1.099 122.353 121.223 0.052 0.000 2.044 52 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 52 L C 1.730 178.679 176.870 0.131 0.000 1.075 52 L CA 1.792 56.681 54.840 0.083 0.000 0.747 52 L CB -0.574 41.503 42.059 0.031 0.000 0.903 52 L HN -0.124 nan 8.230 nan 0.000 0.435 53 D N -1.010 119.436 120.400 0.078 0.000 2.144 53 D HA -0.285 4.355 4.640 -0.001 0.000 0.199 53 D C 1.998 178.335 176.300 0.062 0.000 0.984 53 D CA 1.384 55.421 54.000 0.062 0.000 0.834 53 D CB 0.114 40.936 40.800 0.037 0.000 0.955 53 D HN 0.618 nan 8.370 nan 0.000 0.465 54 Q N -0.953 118.890 119.800 0.072 0.000 2.167 54 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 54 Q C 2.101 178.149 176.000 0.080 0.000 0.970 54 Q CA 0.861 56.700 55.803 0.060 0.000 0.855 54 Q CB -0.229 28.544 28.738 0.060 0.000 0.911 54 Q HN 0.289 nan 8.270 nan 0.000 0.438 55 F N 0.452 120.393 119.950 -0.014 0.000 2.186 55 F HA -0.101 4.427 4.527 0.001 0.000 0.299 55 F C 1.587 177.379 175.800 -0.014 0.000 1.090 55 F CA 1.133 59.123 58.000 -0.016 0.000 1.307 55 F CB 0.000 38.986 39.000 -0.023 0.000 1.019 55 F HN 0.040 nan 8.300 nan 0.000 0.489 56 I N -0.051 120.483 120.570 -0.059 0.000 2.233 56 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 56 I C 2.418 178.444 176.117 -0.152 0.000 1.093 56 I CA 1.716 62.929 61.300 -0.144 0.000 1.380 56 I CB -0.984 37.019 38.000 0.004 0.000 1.067 56 I HN 0.228 nan 8.210 nan 0.000 0.413 57 T N -2.252 112.255 114.554 -0.079 0.000 3.035 57 T HA -0.034 4.315 4.350 -0.001 0.000 0.268 57 T C 1.552 176.201 174.700 -0.085 0.000 1.109 57 T CA 0.853 62.914 62.100 -0.064 0.000 1.119 57 T CB -0.029 68.823 68.868 -0.028 0.000 0.900 57 T HN 0.254 nan 8.240 nan 0.000 0.503 58 E N 1.150 121.276 120.200 -0.122 0.000 2.206 58 E HA 0.186 4.535 4.350 -0.001 0.000 0.195 58 E C 1.981 178.476 176.600 -0.176 0.000 0.935 58 E CA 0.611 56.942 56.400 -0.115 0.000 0.875 58 E CB 0.214 29.871 29.700 -0.071 0.000 0.841 58 E HN 0.538 nan 8.360 nan 0.000 0.477 59 K N -0.148 120.050 120.400 -0.337 0.000 2.350 59 K HA 0.191 4.510 4.320 -0.001 0.000 0.196 59 K C 1.942 178.318 176.600 -0.375 0.000 1.084 59 K CA 0.041 56.095 56.287 -0.388 0.000 0.967 59 K CB 0.821 32.972 32.500 -0.581 0.000 0.950 59 K HN -0.043 nan 8.250 nan 0.000 0.512 60 I N 1.229 121.536 120.570 -0.438 0.000 2.368 60 I HA -0.053 4.116 4.170 -0.001 0.000 0.238 60 I C 1.967 177.999 176.117 -0.142 0.000 1.076 60 I CA 1.184 62.326 61.300 -0.264 0.000 1.397 60 I CB -0.853 37.006 38.000 -0.236 0.000 1.141 60 I HN 0.055 nan 8.210 nan 0.000 0.430 61 R N 0.848 121.275 120.500 -0.121 0.000 2.241 61 R HA -0.107 4.232 4.340 -0.001 0.000 0.224 61 R C 1.854 178.116 176.300 -0.063 0.000 1.101 61 R CA 0.723 56.782 56.100 -0.069 0.000 0.995 61 R CB -0.074 30.195 30.300 -0.052 0.000 0.870 61 R HN 0.385 nan 8.270 nan 0.000 0.463 62 K N -0.101 120.248 120.400 -0.085 0.000 2.400 62 K HA 0.104 4.423 4.320 -0.001 0.000 0.194 62 K C 0.438 177.005 176.600 -0.055 0.000 1.033 62 K CA 0.314 56.562 56.287 -0.065 0.000 1.021 62 K CB 0.277 32.733 32.500 -0.072 0.000 0.808 62 K HN 0.120 nan 8.250 nan 0.000 0.505 63 M N 2.769 122.332 119.600 -0.061 0.000 2.143 63 M HA 0.063 4.543 4.480 -0.001 0.000 0.348 63 M C -1.539 174.744 176.300 -0.028 0.000 1.375 63 M CA -1.647 53.627 55.300 -0.044 0.000 1.124 63 M CB 0.857 33.429 32.600 -0.047 0.000 1.669 63 M HN -0.145 nan 8.290 nan 0.000 0.469 64 P HA -0.198 nan 4.420 nan 0.000 0.216 64 P C 0.484 177.780 177.300 -0.007 0.000 1.153 64 P CA 1.691 64.784 63.100 -0.013 0.000 0.858 64 P CB 0.174 31.867 31.700 -0.011 0.000 0.789 65 E N 0.321 120.517 120.200 -0.007 0.000 2.085 65 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 65 E C 1.092 177.695 176.600 0.005 0.000 0.994 65 E CA 0.551 56.951 56.400 -0.001 0.000 0.801 65 E CB -0.815 28.885 29.700 -0.001 0.000 0.743 65 E HN 0.362 nan 8.360 nan 0.000 0.453 66 I N 2.083 122.654 120.570 0.002 0.000 2.517 66 I HA -0.076 4.093 4.170 -0.001 0.000 0.285 66 I C 1.074 177.200 176.117 0.016 0.000 1.106 66 I CA 0.449 61.756 61.300 0.011 0.000 1.402 66 I CB 0.661 38.661 38.000 0.000 0.000 1.399 66 I HN 0.149 nan 8.210 nan 0.000 0.535 67 Q N 5.745 125.563 119.800 0.030 0.000 2.378 67 Q HA 0.301 4.640 4.340 -0.001 0.000 0.216 67 Q C 0.224 176.250 176.000 0.043 0.000 0.892 67 Q CA 0.490 56.310 55.803 0.029 0.000 0.931 67 Q CB 1.135 29.888 28.738 0.026 0.000 1.086 67 Q HN 0.602 nan 8.270 nan 0.000 0.528 68 M N 0.860 120.501 119.600 0.069 0.000 2.389 68 M HA 0.214 4.694 4.480 -0.001 0.000 0.291 68 M C -1.857 174.524 176.300 0.136 0.000 1.128 68 M CA -0.017 55.342 55.300 0.098 0.000 0.942 68 M CB 2.193 34.859 32.600 0.111 0.000 1.783 68 M HN 0.071 nan 8.290 nan 0.000 0.501 69 T N 0.253 114.870 114.554 0.105 0.000 2.906 69 T HA 0.793 5.143 4.350 -0.001 0.000 0.295 69 T C -1.086 173.644 174.700 0.050 0.000 1.061 69 T CA -0.675 61.463 62.100 0.063 0.000 1.000 69 T CB 1.977 70.859 68.868 0.024 0.000 1.103 69 T HN 0.695 nan 8.240 nan 0.000 0.486 70 S N 0.941 116.608 115.700 -0.056 0.000 2.614 70 S HA 0.631 5.101 4.470 -0.001 0.000 0.288 70 S C -0.928 173.627 174.600 -0.074 0.000 1.137 70 S CA -0.512 57.657 58.200 -0.052 0.000 0.992 70 S CB 1.339 64.481 63.200 -0.096 0.000 1.026 70 S HN 0.907 nan 8.310 nan 0.000 0.486 71 T N 5.730 120.278 114.554 -0.010 0.000 2.797 71 T HA 0.512 4.861 4.350 -0.001 0.000 0.279 71 T C -0.511 174.207 174.700 0.031 0.000 0.991 71 T CA -0.406 61.702 62.100 0.014 0.000 0.979 71 T CB 0.962 69.849 68.868 0.031 0.000 0.943 71 T HN 0.650 nan 8.240 nan 0.000 0.444 72 M N 3.970 123.607 119.600 0.061 0.000 2.043 72 M HA 0.453 4.933 4.480 -0.001 0.000 0.322 72 M C -0.552 175.816 176.300 0.113 0.000 0.962 72 M CA -0.500 54.846 55.300 0.077 0.000 0.927 72 M CB 1.192 33.836 32.600 0.073 0.000 1.466 72 M HN 0.417 nan 8.290 nan 0.000 0.412 73 I N 2.705 123.320 120.570 0.075 0.000 2.496 73 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 73 I C 0.721 176.891 176.117 0.088 0.000 1.080 73 I CA -0.348 60.993 61.300 0.068 0.000 1.404 73 I CB 1.147 39.170 38.000 0.038 0.000 1.403 73 I HN 0.693 nan 8.210 nan 0.000 0.539 74 A N 7.730 130.616 122.820 0.110 0.000 2.354 74 A HA 0.612 4.931 4.320 -0.001 0.000 0.269 74 A C -0.109 177.514 177.584 0.064 0.000 1.109 74 A CA -0.242 51.868 52.037 0.121 0.000 0.800 74 A CB 0.372 19.481 19.000 0.181 0.000 1.045 74 A HN 0.674 nan 8.150 nan 0.000 0.489 75 I N 0.000 120.602 120.570 0.053 0.000 2.984 75 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 75 I CA 0.000 61.320 61.300 0.033 0.000 1.566 75 I CB 0.000 38.015 38.000 0.025 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494