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 1p3h_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTASGLVIP DTAKEKPQEG TVVAVGPGRW DATA SEQUENCE DEDGEKRIPL DVAEGDTVIY SKYGGTEIKY NGEEYLILSA RDVLAVVSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.676 177.584 0.154 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.081 19.000 0.134 0.000 0.831 2 K N 0.156 120.641 120.400 0.142 0.000 2.402 2 K HA 0.428 4.748 4.320 0.000 0.000 0.204 2 K C -0.459 176.176 176.600 0.058 0.000 1.056 2 K CA 0.102 56.444 56.287 0.091 0.000 1.069 2 K CB 1.023 33.552 32.500 0.048 0.000 0.888 2 K HN 0.347 nan 8.250 nan 0.000 0.546 3 V N 3.375 123.321 119.914 0.053 0.000 2.694 3 V HA -0.110 4.010 4.120 0.000 0.000 0.306 3 V C -0.080 175.924 176.094 -0.150 0.000 1.054 3 V CA 0.212 62.460 62.300 -0.087 0.000 1.161 3 V CB 0.219 31.914 31.823 -0.213 0.000 0.916 3 V HN 0.482 nan 8.190 nan 0.000 0.490 4 N N 3.912 122.528 118.700 -0.140 0.000 2.295 4 N HA 0.544 5.284 4.740 0.000 0.000 0.293 4 N C -1.126 174.288 175.510 -0.160 0.000 1.040 4 N CA -0.779 52.185 53.050 -0.143 0.000 0.840 4 N CB 1.491 39.933 38.487 -0.076 0.000 1.468 4 N HN 0.483 nan 8.380 nan 0.000 0.478 5 I N 1.550 122.004 120.570 -0.193 0.000 2.371 5 I HA 0.212 4.382 4.170 0.000 0.000 0.290 5 I C -0.029 176.019 176.117 -0.116 0.000 1.028 5 I CA -0.545 60.652 61.300 -0.171 0.000 1.345 5 I CB 0.972 38.840 38.000 -0.220 0.000 1.407 5 I HN 0.443 nan 8.210 nan 0.000 0.501 6 K N 7.339 127.684 120.400 -0.092 0.000 2.464 6 K HA 0.435 4.755 4.320 0.000 0.000 0.252 6 K C -2.444 174.119 176.600 -0.062 0.000 1.000 6 K CA -1.660 54.585 56.287 -0.069 0.000 0.951 6 K CB 1.009 33.475 32.500 -0.056 0.000 1.183 6 K HN 0.260 nan 8.250 nan 0.000 0.445 7 P HA 0.056 nan 4.420 nan 0.000 0.269 7 P C -0.531 176.740 177.300 -0.047 0.000 1.215 7 P CA -0.127 62.940 63.100 -0.054 0.000 0.780 7 P CB 0.630 32.298 31.700 -0.054 0.000 0.898 8 L N 1.318 122.518 121.223 -0.039 0.000 2.365 8 L HA 0.297 4.637 4.340 0.000 0.000 0.267 8 L C 1.240 178.089 176.870 -0.035 0.000 1.033 8 L CA -0.836 53.985 54.840 -0.031 0.000 0.802 8 L CB 0.522 42.573 42.059 -0.013 0.000 1.267 8 L HN 0.521 nan 8.230 nan 0.000 0.457 9 E N 1.160 121.338 120.200 -0.037 0.000 3.464 9 E HA -0.305 4.045 4.350 0.000 0.000 0.362 9 E C 0.050 176.610 176.600 -0.067 0.000 1.544 9 E CA 2.082 58.452 56.400 -0.050 0.000 1.816 9 E CB -0.606 29.089 29.700 -0.008 0.000 1.767 9 E HN 0.994 nan 8.360 nan 0.000 0.458 10 D N 1.628 121.999 120.400 -0.048 0.000 2.561 10 D HA 0.175 4.815 4.640 0.000 0.000 0.232 10 D C -0.035 176.243 176.300 -0.037 0.000 1.198 10 D CA 0.190 54.162 54.000 -0.046 0.000 0.826 10 D CB -0.228 40.552 40.800 -0.034 0.000 0.992 10 D HN 0.081 nan 8.370 nan 0.000 0.490 11 K N 0.505 120.882 120.400 -0.039 0.000 2.098 11 K HA 0.647 4.967 4.320 0.000 0.000 0.258 11 K C 0.280 176.851 176.600 -0.048 0.000 0.973 11 K CA -0.884 55.379 56.287 -0.040 0.000 0.898 11 K CB 2.003 34.480 32.500 -0.037 0.000 1.057 11 K HN 0.209 nan 8.250 nan 0.000 0.447 12 I N -1.330 119.207 120.570 -0.054 0.000 2.865 12 I HA 0.457 4.627 4.170 0.000 0.000 0.302 12 I C -1.414 174.663 176.117 -0.067 0.000 1.140 12 I CA -1.459 59.806 61.300 -0.059 0.000 1.021 12 I CB 1.554 39.518 38.000 -0.061 0.000 1.233 12 I HN 0.315 nan 8.210 nan 0.000 0.427 13 L N 5.199 126.391 121.223 -0.051 0.000 2.282 13 L HA 0.703 5.043 4.340 0.000 0.000 0.288 13 L C -0.859 176.004 176.870 -0.012 0.000 1.033 13 L CA -0.228 54.596 54.840 -0.028 0.000 0.807 13 L CB 1.493 43.538 42.059 -0.024 0.000 1.209 13 L HN 0.552 nan 8.230 nan 0.000 0.423 14 V N 4.629 124.525 119.914 -0.031 0.000 2.769 14 V HA 0.488 4.608 4.120 0.000 0.000 0.312 14 V C -0.454 175.641 176.094 0.001 0.000 1.061 14 V CA -0.721 61.530 62.300 -0.080 0.000 0.931 14 V CB 1.860 33.464 31.823 -0.365 0.000 1.010 14 V HN 0.751 nan 8.190 nan 0.000 0.433 15 Q N 1.950 121.730 119.800 -0.032 0.000 2.293 15 Q HA 0.736 5.076 4.340 0.000 0.000 0.261 15 Q C -0.803 175.136 176.000 -0.101 0.000 0.960 15 Q CA -0.600 55.090 55.803 -0.188 0.000 0.882 15 Q CB 1.938 30.533 28.738 -0.239 0.000 1.275 15 Q HN 0.916 nan 8.270 nan 0.000 0.445 16 A N 4.115 126.865 122.820 -0.116 0.000 2.304 16 A HA 0.483 4.803 4.320 0.000 0.000 0.314 16 A C -0.525 177.028 177.584 -0.053 0.000 1.187 16 A CA -0.613 51.422 52.037 -0.004 0.000 0.810 16 A CB 0.537 19.584 19.000 0.079 0.000 1.183 16 A HN 0.839 nan 8.150 nan 0.000 0.487 17 N N 1.943 120.626 118.700 -0.028 0.000 2.497 17 N HA 0.111 4.851 4.740 0.000 0.000 0.284 17 N C -0.722 174.779 175.510 -0.016 0.000 1.459 17 N CA -0.110 52.919 53.050 -0.035 0.000 0.899 17 N CB 1.021 39.483 38.487 -0.041 0.000 1.316 17 N HN 0.647 nan 8.380 nan 0.000 0.500 18 E N 0.724 120.920 120.200 -0.007 0.000 2.250 18 E HA 0.517 4.867 4.350 0.000 0.000 0.265 18 E C -0.176 176.419 176.600 -0.009 0.000 1.033 18 E CA -0.638 55.757 56.400 -0.008 0.000 0.888 18 E CB 2.034 31.727 29.700 -0.012 0.000 1.151 18 E HN 0.212 nan 8.360 nan 0.000 0.412 19 A N 1.909 124.723 122.820 -0.010 0.000 2.401 19 A HA 0.195 4.515 4.320 0.000 0.000 0.259 19 A C -0.201 177.379 177.584 -0.006 0.000 1.103 19 A CA -0.303 51.729 52.037 -0.008 0.000 0.789 19 A CB 0.007 19.002 19.000 -0.008 0.000 1.035 19 A HN 0.444 nan 8.150 nan 0.000 0.491 20 E N 1.550 121.748 120.200 -0.002 0.000 2.344 20 E HA 0.303 4.653 4.350 0.000 0.000 0.270 20 E C 0.179 176.778 176.600 -0.002 0.000 1.021 20 E CA 0.380 56.780 56.400 0.001 0.000 0.887 20 E CB 0.338 30.040 29.700 0.003 0.000 0.997 20 E HN 0.600 nan 8.360 nan 0.000 0.429 21 T N 2.706 117.259 114.554 -0.002 0.000 2.930 21 T HA 0.244 4.594 4.350 0.000 0.000 0.306 21 T C 0.320 175.019 174.700 -0.002 0.000 1.045 21 T CA -0.453 61.644 62.100 -0.004 0.000 1.134 21 T CB 0.659 69.524 68.868 -0.006 0.000 0.961 21 T HN 0.392 nan 8.240 nan 0.000 0.545 22 T N 1.307 115.859 114.554 -0.003 0.000 2.844 22 T HA 0.769 5.119 4.350 0.000 0.000 0.274 22 T C 0.545 175.244 174.700 -0.003 0.000 0.991 22 T CA -0.926 61.172 62.100 -0.002 0.000 0.983 22 T CB 1.492 70.359 68.868 -0.003 0.000 1.310 22 T HN 0.830 nan 8.240 nan 0.000 0.596 23 T N -2.797 111.756 114.554 -0.002 0.000 2.831 23 T HA 0.681 5.031 4.350 0.000 0.000 0.287 23 T C 1.000 175.699 174.700 -0.002 0.000 1.070 23 T CA -0.301 61.797 62.100 -0.002 0.000 1.010 23 T CB 1.169 70.036 68.868 -0.001 0.000 1.264 23 T HN 0.579 nan 8.240 nan 0.000 0.532 24 A N 0.159 122.978 122.820 -0.002 0.000 2.206 24 A HA 0.271 4.591 4.320 0.000 0.000 0.211 24 A C 1.981 179.564 177.584 -0.002 0.000 1.158 24 A CA 0.852 52.887 52.037 -0.002 0.000 0.761 24 A CB -0.923 18.076 19.000 -0.002 0.000 0.801 24 A HN 0.725 nan 8.150 nan 0.000 0.473 25 S N -2.043 113.656 115.700 -0.001 0.000 2.524 25 S HA 0.393 4.863 4.470 0.000 0.000 0.215 25 S C 1.469 176.068 174.600 -0.001 0.000 0.986 25 S CA 0.703 58.902 58.200 -0.001 0.000 0.911 25 S CB 0.519 63.718 63.200 -0.001 0.000 0.805 25 S HN 1.377 nan 8.310 nan 0.000 0.501 26 G N 0.944 109.743 108.800 -0.001 0.000 2.307 26 G HA2 -0.188 3.772 3.960 0.000 0.000 0.210 26 G HA3 -0.188 3.772 3.960 0.000 0.000 0.210 26 G C -0.134 174.766 174.900 -0.000 0.000 1.005 26 G CA -0.543 44.556 45.100 -0.001 0.000 0.634 26 G HN 0.300 nan 8.290 nan 0.000 0.496 27 L N 1.416 122.640 121.223 0.000 0.000 2.559 27 L HA 0.429 4.769 4.340 0.000 0.000 0.282 27 L C 1.037 177.908 176.870 0.001 0.000 1.232 27 L CA 0.650 55.491 54.840 0.001 0.000 0.885 27 L CB 1.124 43.184 42.059 0.001 0.000 1.131 27 L HN 0.683 nan 8.230 nan 0.000 0.498 28 V N 4.733 124.649 119.914 0.002 0.000 2.357 28 V HA 0.561 4.681 4.120 0.000 0.000 0.284 28 V C -0.270 175.826 176.094 0.004 0.000 1.018 28 V CA -0.515 61.786 62.300 0.002 0.000 0.841 28 V CB 1.241 33.065 31.823 0.002 0.000 0.991 28 V HN 0.510 nan 8.190 nan 0.000 0.437 29 I N 10.051 130.623 120.570 0.003 0.000 2.306 29 I HA 0.485 4.655 4.170 0.000 0.000 0.288 29 I C -1.871 174.250 176.117 0.007 0.000 1.036 29 I CA -1.899 59.404 61.300 0.005 0.000 1.221 29 I CB 1.583 39.585 38.000 0.004 0.000 1.385 29 I HN 0.603 nan 8.210 nan 0.000 0.472 30 P HA 0.120 nan 4.420 nan 0.000 0.278 30 P C -0.641 176.669 177.300 0.017 0.000 1.238 30 P CA -0.360 62.748 63.100 0.014 0.000 0.794 30 P CB 1.116 32.826 31.700 0.016 0.000 0.955 31 D N 1.814 122.225 120.400 0.019 0.000 2.558 31 D HA 0.015 4.655 4.640 0.000 0.000 0.221 31 D C 1.524 177.845 176.300 0.035 0.000 1.143 31 D CA -0.092 53.922 54.000 0.024 0.000 1.010 31 D CB -0.212 40.600 40.800 0.021 0.000 1.068 31 D HN 0.292 nan 8.370 nan 0.000 0.511 32 T N -0.285 114.289 114.554 0.033 0.000 2.803 32 T HA -0.208 4.142 4.350 0.000 0.000 0.269 32 T C 1.869 176.601 174.700 0.053 0.000 1.052 32 T CA 0.993 63.116 62.100 0.039 0.000 1.136 32 T CB -0.195 68.692 68.868 0.032 0.000 0.864 32 T HN 0.224 nan 8.240 nan 0.000 0.467 33 A N 1.688 124.541 122.820 0.055 0.000 2.067 33 A HA 0.147 4.467 4.320 0.000 0.000 0.219 33 A C 1.242 178.896 177.584 0.116 0.000 1.158 33 A CA 0.984 53.069 52.037 0.080 0.000 0.661 33 A CB -0.645 18.390 19.000 0.057 0.000 0.801 33 A HN 0.674 nan 8.150 nan 0.000 0.452 34 K N -0.780 119.675 120.400 0.092 0.000 3.150 34 K HA -0.223 4.097 4.320 0.000 0.000 0.267 34 K C 0.717 177.394 176.600 0.128 0.000 1.028 34 K CA 0.937 57.291 56.287 0.113 0.000 0.753 34 K CB -1.372 31.210 32.500 0.138 0.000 1.288 34 K HN 0.931 nan 8.250 nan 0.000 0.473 35 E N 0.406 120.645 120.200 0.064 0.000 2.110 35 E HA -0.026 4.324 4.350 0.000 0.000 0.193 35 E C 0.652 177.250 176.600 -0.002 0.000 0.950 35 E CA -0.204 56.207 56.400 0.019 0.000 0.840 35 E CB 0.067 29.757 29.700 -0.016 0.000 0.809 35 E HN 0.320 nan 8.360 nan 0.000 0.465 36 K N 3.227 123.621 120.400 -0.010 0.000 2.448 36 K HA 0.108 4.428 4.320 0.000 0.000 0.278 36 K C -2.030 174.537 176.600 -0.055 0.000 1.009 36 K CA -1.474 54.793 56.287 -0.033 0.000 0.995 36 K CB 0.504 32.984 32.500 -0.033 0.000 0.917 36 K HN 0.001 nan 8.250 nan 0.000 0.481 37 P HA 0.072 nan 4.420 nan 0.000 0.274 37 P C -1.100 176.042 177.300 -0.263 0.000 1.256 37 P CA -0.144 62.857 63.100 -0.165 0.000 0.795 37 P CB 0.992 32.613 31.700 -0.131 0.000 1.038 38 Q N -0.963 118.510 119.800 -0.546 0.000 2.615 38 Q HA 0.420 4.760 4.340 0.000 0.000 0.298 38 Q C -0.944 174.662 176.000 -0.656 0.000 1.023 38 Q CA -0.790 54.690 55.803 -0.539 0.000 0.768 38 Q CB 2.239 30.707 28.738 -0.451 0.000 1.500 38 Q HN 0.446 nan 8.270 nan 0.000 0.441 39 E N -0.423 119.609 120.200 -0.280 0.000 2.199 39 E HA 0.689 5.039 4.350 0.000 0.000 0.269 39 E C -1.117 175.565 176.600 0.136 0.000 0.899 39 E CA -0.490 55.869 56.400 -0.068 0.000 0.772 39 E CB 1.532 31.213 29.700 -0.032 0.000 1.155 39 E HN 0.714 nan 8.360 nan 0.000 0.408 40 G N 1.404 110.385 108.800 0.302 0.000 2.682 40 G HA2 0.421 4.381 3.960 0.000 0.000 0.303 40 G HA3 0.421 4.381 3.960 0.000 0.000 0.303 40 G C -1.260 173.719 174.900 0.132 0.000 1.341 40 G CA -0.482 44.768 45.100 0.250 0.000 0.784 40 G HN 0.403 nan 8.290 nan 0.000 0.497 41 T N 0.409 115.000 114.554 0.061 0.000 2.824 41 T HA 0.496 4.846 4.350 0.000 0.000 0.282 41 T C -0.138 174.571 174.700 0.016 0.000 0.993 41 T CA -0.301 61.821 62.100 0.036 0.000 0.967 41 T CB 1.776 70.660 68.868 0.026 0.000 0.960 41 T HN 0.443 nan 8.240 nan 0.000 0.441 42 V N 4.382 124.303 119.914 0.012 0.000 2.446 42 V HA 0.057 4.177 4.120 0.000 0.000 0.276 42 V C 1.189 177.294 176.094 0.019 0.000 1.030 42 V CA 0.174 62.473 62.300 -0.002 0.000 1.033 42 V CB 0.688 32.507 31.823 -0.006 0.000 0.993 42 V HN 0.864 nan 8.190 nan 0.000 0.477 43 V N 3.833 123.768 119.914 0.035 0.000 2.949 43 V HA 0.419 4.539 4.120 0.000 0.000 0.245 43 V C 0.821 176.929 176.094 0.023 0.000 1.086 43 V CA 1.207 63.542 62.300 0.059 0.000 1.097 43 V CB 0.165 32.073 31.823 0.141 0.000 0.762 43 V HN 0.921 nan 8.190 nan 0.000 0.470 44 A N 0.085 122.905 122.820 0.000 0.000 2.594 44 A HA 0.762 5.082 4.320 0.000 0.000 0.295 44 A C -1.101 176.465 177.584 -0.032 0.000 1.071 44 A CA -0.144 51.880 52.037 -0.022 0.000 0.685 44 A CB 2.100 21.077 19.000 -0.038 0.000 1.285 44 A HN 0.632 nan 8.150 nan 0.000 0.405 45 V N -0.764 119.128 119.914 -0.036 0.000 3.040 45 V HA 1.001 5.121 4.120 0.000 0.000 0.312 45 V C 0.394 176.457 176.094 -0.051 0.000 1.115 45 V CA -0.069 62.205 62.300 -0.043 0.000 0.998 45 V CB 1.386 33.185 31.823 -0.039 0.000 1.042 45 V HN 1.717 nan 8.190 nan 0.000 0.433 46 G N 1.172 109.938 108.800 -0.057 0.000 2.528 46 G HA2 0.579 4.539 3.960 0.000 0.000 0.289 46 G HA3 0.579 4.539 3.960 0.000 0.000 0.289 46 G C -1.800 173.049 174.900 -0.086 0.000 1.192 46 G CA -1.194 43.866 45.100 -0.067 0.000 0.921 46 G HN 0.656 nan 8.290 nan 0.000 0.512 47 P HA 0.133 nan 4.420 nan 0.000 0.218 47 P C 0.865 178.054 177.300 -0.186 0.000 1.149 47 P CA 1.731 64.739 63.100 -0.154 0.000 0.817 47 P CB 0.089 31.672 31.700 -0.195 0.000 0.785 48 G N -1.402 107.291 108.800 -0.178 0.000 2.406 48 G HA2 -0.080 3.881 3.960 0.000 0.000 0.680 48 G HA3 -0.080 3.881 3.960 0.000 0.000 0.680 48 G C -1.311 173.460 174.900 -0.214 0.000 1.338 48 G CA -0.987 44.012 45.100 -0.168 0.000 0.941 48 G HN 0.285 nan 8.290 nan 0.000 0.633 49 R N -0.478 119.941 120.500 -0.135 0.000 2.438 49 R HA 0.397 4.737 4.340 0.000 0.000 0.287 49 R C -0.018 176.224 176.300 -0.096 0.000 1.077 49 R CA -0.591 55.458 56.100 -0.085 0.000 1.034 49 R CB 0.396 30.694 30.300 -0.005 0.000 0.993 49 R HN 0.535 nan 8.270 nan 0.000 0.459 50 W N 4.694 125.992 121.300 -0.004 0.000 2.264 50 W HA -0.055 4.605 4.660 -0.000 0.000 0.331 50 W C 0.550 177.068 176.519 -0.002 0.000 1.364 50 W CA -0.229 57.114 57.345 -0.003 0.000 1.253 50 W CB 0.350 29.808 29.460 -0.004 0.000 1.215 50 W HN 0.636 nan 8.180 nan 0.000 0.561 51 D N 2.251 122.819 120.400 0.280 0.000 2.384 51 D HA -0.110 4.530 4.640 0.000 0.000 0.244 51 D C 1.440 177.838 176.300 0.162 0.000 1.251 51 D CA -0.112 53.987 54.000 0.165 0.000 0.961 51 D CB 0.322 41.197 40.800 0.124 0.000 1.116 51 D HN 0.608 nan 8.370 nan 0.000 0.484 52 E N 0.557 120.815 120.200 0.096 0.000 2.130 52 E HA -0.287 4.064 4.350 0.000 0.000 0.196 52 E C 0.451 177.082 176.600 0.051 0.000 0.998 52 E CA 1.477 57.916 56.400 0.065 0.000 0.806 52 E CB -0.393 29.333 29.700 0.043 0.000 0.738 52 E HN 0.509 nan 8.360 nan 0.000 0.459 53 D N 0.562 120.999 120.400 0.063 0.000 2.371 53 D HA 0.014 4.654 4.640 0.000 0.000 0.221 53 D C 1.180 177.499 176.300 0.031 0.000 0.986 53 D CA 1.157 55.182 54.000 0.042 0.000 0.899 53 D CB -0.175 40.655 40.800 0.050 0.000 0.902 53 D HN 0.490 nan 8.370 nan 0.000 0.530 54 G N 2.186 111.030 108.800 0.074 0.000 2.233 54 G HA2 -0.354 3.606 3.960 0.000 0.000 0.270 54 G HA3 -0.354 3.606 3.960 0.000 0.000 0.270 54 G C 0.788 175.672 174.900 -0.026 0.000 1.011 54 G CA 1.160 46.242 45.100 -0.031 0.000 0.762 54 G HN 0.537 nan 8.290 nan 0.000 0.511 55 E N -1.071 119.257 120.200 0.214 0.000 2.539 55 E HA 0.357 4.707 4.350 0.000 0.000 0.215 55 E C 0.747 177.585 176.600 0.396 0.000 0.965 55 E CA 0.207 56.759 56.400 0.254 0.000 1.019 55 E CB 0.517 30.286 29.700 0.115 0.000 1.059 55 E HN 0.365 nan 8.360 nan 0.000 0.496 56 K N 0.558 121.193 120.400 0.392 0.000 2.498 56 K HA 0.389 4.710 4.320 0.000 0.000 0.254 56 K C -1.206 175.392 176.600 -0.004 0.000 0.933 56 K CA -0.983 55.401 56.287 0.160 0.000 0.806 56 K CB 1.257 33.807 32.500 0.084 0.000 1.301 56 K HN -0.145 nan 8.250 nan 0.000 0.432 57 R N 3.515 123.857 120.500 -0.264 0.000 2.254 57 R HA 0.338 4.678 4.340 0.000 0.000 0.318 57 R C -0.159 176.035 176.300 -0.176 0.000 1.031 57 R CA -0.572 55.301 56.100 -0.378 0.000 0.905 57 R CB 0.213 30.203 30.300 -0.515 0.000 1.050 57 R HN 0.609 nan 8.270 nan 0.000 0.456 58 I N 6.100 126.597 120.570 -0.120 0.000 2.406 58 I HA 0.088 4.258 4.170 0.000 0.000 0.293 58 I C -1.640 174.429 176.117 -0.080 0.000 1.101 58 I CA -1.579 59.681 61.300 -0.068 0.000 1.334 58 I CB 0.384 38.362 38.000 -0.036 0.000 1.421 58 I HN 0.168 nan 8.210 nan 0.000 0.513 59 P HA 0.046 nan 4.420 nan 0.000 0.267 59 P C -0.358 176.912 177.300 -0.050 0.000 1.201 59 P CA 0.054 63.115 63.100 -0.066 0.000 0.775 59 P CB 0.538 32.209 31.700 -0.049 0.000 0.854 60 L N 1.842 123.036 121.223 -0.048 0.000 2.454 60 L HA 0.254 4.594 4.340 0.000 0.000 0.256 60 L C 1.104 177.960 176.870 -0.023 0.000 1.136 60 L CA -0.146 54.673 54.840 -0.035 0.000 0.804 60 L CB 0.397 42.434 42.059 -0.037 0.000 1.181 60 L HN 0.317 nan 8.230 nan 0.000 0.469 61 D N 0.535 120.927 120.400 -0.014 0.000 2.424 61 D HA 0.155 4.795 4.640 0.000 0.000 0.220 61 D C -0.418 175.880 176.300 -0.004 0.000 1.150 61 D CA 0.377 54.373 54.000 -0.007 0.000 0.831 61 D CB 0.732 41.531 40.800 -0.002 0.000 0.981 61 D HN 0.224 nan 8.370 nan 0.000 0.500 62 V N -2.435 117.474 119.914 -0.008 0.000 2.876 62 V HA 0.950 5.070 4.120 0.000 0.000 0.312 62 V C -0.634 175.454 176.094 -0.010 0.000 1.085 62 V CA -1.109 61.188 62.300 -0.004 0.000 0.945 62 V CB 1.983 33.806 31.823 -0.001 0.000 1.017 62 V HN -0.025 nan 8.190 nan 0.000 0.428 63 A N 2.128 124.944 122.820 -0.006 0.000 2.479 63 A HA 0.874 5.194 4.320 0.000 0.000 0.296 63 A C -0.445 177.137 177.584 -0.003 0.000 1.121 63 A CA -0.891 51.142 52.037 -0.008 0.000 0.743 63 A CB 1.225 20.221 19.000 -0.007 0.000 1.323 63 A HN 0.992 nan 8.150 nan 0.000 0.415 64 E N -0.153 120.045 120.200 -0.003 0.000 2.442 64 E HA 0.372 4.722 4.350 0.000 0.000 0.262 64 E C 1.120 177.725 176.600 0.008 0.000 1.004 64 E CA 1.553 57.955 56.400 0.004 0.000 0.928 64 E CB 0.321 30.023 29.700 0.004 0.000 0.937 64 E HN 1.581 nan 8.360 nan 0.000 0.446 65 G N 2.447 111.256 108.800 0.014 0.000 2.258 65 G HA2 -0.248 3.712 3.960 0.000 0.000 0.233 65 G HA3 -0.248 3.712 3.960 0.000 0.000 0.233 65 G C -0.172 174.738 174.900 0.017 0.000 1.006 65 G CA -0.042 45.067 45.100 0.016 0.000 0.620 65 G HN 0.567 nan 8.290 nan 0.000 0.511 66 D N 1.716 122.125 120.400 0.016 0.000 2.414 66 D HA 0.466 5.106 4.640 0.000 0.000 0.242 66 D C 0.477 176.795 176.300 0.030 0.000 1.129 66 D CA 0.784 54.795 54.000 0.020 0.000 0.885 66 D CB 0.967 41.778 40.800 0.017 0.000 1.198 66 D HN 0.129 nan 8.370 nan 0.000 0.437 67 T N 1.439 116.014 114.554 0.034 0.000 2.744 67 T HA 0.474 4.824 4.350 0.000 0.000 0.291 67 T C 0.182 174.920 174.700 0.063 0.000 0.957 67 T CA -0.683 61.445 62.100 0.048 0.000 1.002 67 T CB 0.749 69.639 68.868 0.036 0.000 0.919 67 T HN 0.218 nan 8.240 nan 0.000 0.468 68 V N 1.493 121.471 119.914 0.106 0.000 3.001 68 V HA 0.741 4.861 4.120 0.000 0.000 0.314 68 V C -0.678 175.529 176.094 0.189 0.000 1.099 68 V CA -1.299 61.083 62.300 0.136 0.000 0.989 68 V CB 1.811 33.723 31.823 0.148 0.000 1.040 68 V HN 0.791 nan 8.190 nan 0.000 0.434 69 I N 3.415 124.063 120.570 0.129 0.000 2.404 69 I HA 0.691 4.861 4.170 0.000 0.000 0.293 69 I C -0.676 175.498 176.117 0.096 0.000 0.992 69 I CA -0.500 60.814 61.300 0.023 0.000 1.149 69 I CB 1.552 39.542 38.000 -0.017 0.000 1.315 69 I HN 0.944 nan 8.210 nan 0.000 0.446 70 Y N 3.037 123.346 120.300 0.014 0.000 2.689 70 Y HA 0.665 5.215 4.550 0.000 0.000 0.333 70 Y C -0.668 175.249 175.900 0.029 0.000 1.190 70 Y CA -1.397 56.715 58.100 0.021 0.000 1.063 70 Y CB 1.225 39.699 38.460 0.022 0.000 1.294 70 Y HN 0.359 nan 8.280 nan 0.000 0.466 71 S N 0.450 116.279 115.700 0.215 0.000 2.462 71 S HA 0.363 4.833 4.470 0.000 0.000 0.294 71 S C 0.107 174.875 174.600 0.281 0.000 1.144 71 S CA -0.787 57.506 58.200 0.154 0.000 1.088 71 S CB 0.968 64.253 63.200 0.142 0.000 1.009 71 S HN 0.773 nan 8.310 nan 0.000 0.484 72 K N 2.726 123.262 120.400 0.227 0.000 2.366 72 K HA -0.017 4.303 4.320 0.000 0.000 0.198 72 K C -0.064 176.657 176.600 0.202 0.000 1.044 72 K CA 0.251 56.683 56.287 0.241 0.000 0.973 72 K CB -0.106 32.504 32.500 0.183 0.000 0.767 72 K HN 0.697 nan 8.250 nan 0.000 0.475 73 Y N 1.585 121.927 120.300 0.071 0.000 2.717 73 Y HA -0.001 4.549 4.550 0.000 0.000 0.330 73 Y C 1.407 177.336 175.900 0.047 0.000 1.217 73 Y CA 1.258 59.387 58.100 0.048 0.000 1.506 73 Y CB 0.282 38.763 38.460 0.035 0.000 1.268 73 Y HN 0.445 nan 8.280 nan 0.000 0.561 74 G N 3.021 111.563 108.800 -0.430 0.000 2.267 74 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 74 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 74 G C 0.692 175.518 174.900 -0.123 0.000 0.998 74 G CA 0.195 45.108 45.100 -0.311 0.000 0.620 74 G HN 1.255 nan 8.290 nan 0.000 0.529 75 G N -0.574 108.199 108.800 -0.045 0.000 2.667 75 G HA2 0.520 4.480 3.960 0.000 0.000 0.250 75 G HA3 0.520 4.480 3.960 0.000 0.000 0.250 75 G C -0.130 174.758 174.900 -0.019 0.000 1.212 75 G CA 0.938 46.031 45.100 -0.012 0.000 0.874 75 G HN 0.794 nan 8.290 nan 0.000 0.561 76 T N 0.683 115.230 114.554 -0.012 0.000 2.840 76 T HA 0.301 4.651 4.350 0.000 0.000 0.287 76 T C -0.234 174.475 174.700 0.016 0.000 0.991 76 T CA -0.449 61.647 62.100 -0.006 0.000 0.964 76 T CB 1.786 70.643 68.868 -0.018 0.000 0.954 76 T HN 0.581 nan 8.240 nan 0.000 0.438 77 E N 3.072 123.290 120.200 0.030 0.000 2.360 77 E HA 0.291 4.641 4.350 0.000 0.000 0.269 77 E C -0.717 175.920 176.600 0.061 0.000 1.022 77 E CA -0.276 56.156 56.400 0.055 0.000 0.887 77 E CB 0.451 30.184 29.700 0.054 0.000 0.990 77 E HN 0.359 nan 8.360 nan 0.000 0.426 78 I N 4.386 125.020 120.570 0.105 0.000 2.548 78 I HA 0.233 4.403 4.170 0.000 0.000 0.287 78 I C -0.351 175.894 176.117 0.214 0.000 1.103 78 I CA -0.590 60.773 61.300 0.106 0.000 1.049 78 I CB 1.603 39.628 38.000 0.041 0.000 1.232 78 I HN 0.433 nan 8.210 nan 0.000 0.429 79 K N 5.040 125.548 120.400 0.180 0.000 2.123 79 K HA 0.553 4.873 4.320 0.000 0.000 0.259 79 K C -1.584 175.201 176.600 0.309 0.000 0.960 79 K CA -0.774 55.661 56.287 0.246 0.000 0.872 79 K CB 2.556 35.147 32.500 0.152 0.000 1.079 79 K HN 0.393 nan 8.250 nan 0.000 0.440 80 Y N 1.743 122.152 120.300 0.181 0.000 2.358 80 Y HA 0.063 4.613 4.550 -0.000 0.000 0.324 80 Y C -1.025 174.954 175.900 0.133 0.000 1.123 80 Y CA -1.542 56.617 58.100 0.099 0.000 1.067 80 Y CB 0.612 39.066 38.460 -0.010 0.000 1.230 80 Y HN 0.826 nan 8.280 nan 0.000 0.429 81 N N 2.498 121.030 118.700 -0.279 0.000 2.716 81 N HA -0.178 4.562 4.740 0.000 0.000 0.250 81 N C 0.864 176.335 175.510 -0.064 0.000 1.033 81 N CA 1.412 54.313 53.050 -0.248 0.000 0.727 81 N CB -1.507 36.749 38.487 -0.384 0.000 0.950 81 N HN 1.564 nan 8.380 nan 0.000 0.541 82 G N -2.038 106.764 108.800 0.003 0.000 2.155 82 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 82 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 82 G C -0.438 174.482 174.900 0.033 0.000 0.983 82 G CA 0.540 45.652 45.100 0.020 0.000 0.676 82 G HN 0.629 nan 8.290 nan 0.000 0.528 83 E N 0.665 120.918 120.200 0.089 0.000 2.133 83 E HA 0.373 4.723 4.350 0.000 0.000 0.274 83 E C -0.191 176.419 176.600 0.017 0.000 0.930 83 E CA -0.523 55.889 56.400 0.019 0.000 0.770 83 E CB 1.209 30.944 29.700 0.058 0.000 1.104 83 E HN 0.529 nan 8.360 nan 0.000 0.403 84 E N 2.088 122.217 120.200 -0.119 0.000 2.316 84 E HA 0.218 4.568 4.350 0.000 0.000 0.275 84 E C -1.052 175.410 176.600 -0.230 0.000 1.029 84 E CA 0.188 56.558 56.400 -0.049 0.000 0.871 84 E CB 0.625 30.308 29.700 -0.028 0.000 1.022 84 E HN 0.316 nan 8.360 nan 0.000 0.418 85 Y N 1.369 121.690 120.300 0.034 0.000 2.605 85 Y HA 0.600 5.151 4.550 0.000 0.000 0.343 85 Y C -0.785 175.110 175.900 -0.008 0.000 1.036 85 Y CA -1.168 56.937 58.100 0.009 0.000 1.065 85 Y CB 1.311 39.774 38.460 0.004 0.000 1.288 85 Y HN 0.342 nan 8.280 nan 0.000 0.481 86 L N 2.062 123.359 121.223 0.124 0.000 2.436 86 L HA 0.630 4.970 4.340 0.000 0.000 0.268 86 L C -1.618 175.238 176.870 -0.024 0.000 0.974 86 L CA -0.354 54.503 54.840 0.027 0.000 0.826 86 L CB 1.551 43.598 42.059 -0.021 0.000 1.291 86 L HN 0.530 nan 8.230 nan 0.000 0.406 87 I N 6.341 126.898 120.570 -0.023 0.000 2.321 87 I HA 0.496 4.666 4.170 0.000 0.000 0.291 87 I C -0.585 175.501 176.117 -0.051 0.000 0.998 87 I CA -0.574 60.700 61.300 -0.043 0.000 1.227 87 I CB 1.110 39.087 38.000 -0.038 0.000 1.368 87 I HN 0.540 nan 8.210 nan 0.000 0.466 88 L N 2.388 123.571 121.223 -0.068 0.000 2.409 88 L HA 0.667 5.007 4.340 0.000 0.000 0.255 88 L C -0.503 176.344 176.870 -0.040 0.000 1.027 88 L CA -0.797 54.013 54.840 -0.050 0.000 0.834 88 L CB 1.984 44.010 42.059 -0.054 0.000 1.426 88 L HN 0.247 nan 8.230 nan 0.000 0.411 89 S N 0.427 116.117 115.700 -0.017 0.000 2.564 89 S HA 0.374 4.844 4.470 0.000 0.000 0.278 89 S C 1.187 175.784 174.600 -0.004 0.000 1.333 89 S CA 0.051 58.245 58.200 -0.010 0.000 1.048 89 S CB 1.591 64.793 63.200 0.003 0.000 0.900 89 S HN 0.849 nan 8.310 nan 0.000 0.505 90 A N 3.114 125.928 122.820 -0.009 0.000 2.178 90 A HA -0.089 4.231 4.320 0.000 0.000 0.218 90 A C 1.984 179.577 177.584 0.015 0.000 1.157 90 A CA 0.945 52.980 52.037 -0.004 0.000 0.689 90 A CB -0.204 18.789 19.000 -0.013 0.000 0.787 90 A HN 0.605 nan 8.150 nan 0.000 0.465 91 R N 0.205 120.717 120.500 0.020 0.000 2.235 91 R HA -0.033 4.307 4.340 0.000 0.000 0.213 91 R C 0.430 176.759 176.300 0.049 0.000 1.059 91 R CA 1.006 57.125 56.100 0.031 0.000 0.997 91 R CB -0.578 29.740 30.300 0.030 0.000 0.884 91 R HN 0.467 nan 8.270 nan 0.000 0.462 92 D N 0.173 120.608 120.400 0.059 0.000 2.323 92 D HA -0.006 4.634 4.640 0.000 0.000 0.209 92 D C 0.197 176.569 176.300 0.121 0.000 0.973 92 D CA 0.283 54.340 54.000 0.095 0.000 0.874 92 D CB 0.270 41.138 40.800 0.113 0.000 0.930 92 D HN -0.121 nan 8.370 nan 0.000 0.521 93 V N 2.209 122.181 119.914 0.096 0.000 2.521 93 V HA 0.014 4.134 4.120 0.000 0.000 0.286 93 V C 1.708 177.854 176.094 0.087 0.000 1.034 93 V CA 0.049 62.419 62.300 0.116 0.000 1.045 93 V CB 1.093 32.959 31.823 0.071 0.000 0.974 93 V HN 0.016 nan 8.190 nan 0.000 0.480 94 L N 3.723 125.000 121.223 0.091 0.000 2.130 94 L HA 0.435 4.775 4.340 0.000 0.000 0.200 94 L C 1.022 177.916 176.870 0.041 0.000 1.075 94 L CA 1.348 56.221 54.840 0.054 0.000 0.768 94 L CB -0.139 41.942 42.059 0.037 0.000 0.933 94 L HN 0.791 nan 8.230 nan 0.000 0.451 95 A N -1.073 121.774 122.820 0.046 0.000 2.602 95 A HA 0.647 4.967 4.320 0.000 0.000 0.290 95 A C -1.473 176.136 177.584 0.041 0.000 1.114 95 A CA -0.419 51.638 52.037 0.034 0.000 0.683 95 A CB 1.418 20.430 19.000 0.021 0.000 1.281 95 A HN -0.203 nan 8.150 nan 0.000 0.416 96 V N 0.807 120.739 119.914 0.030 0.000 2.398 96 V HA 0.492 4.612 4.120 0.000 0.000 0.286 96 V C -0.378 175.730 176.094 0.024 0.000 1.026 96 V CA -0.517 61.801 62.300 0.031 0.000 0.868 96 V CB 1.411 33.248 31.823 0.023 0.000 0.982 96 V HN 0.640 nan 8.190 nan 0.000 0.443 97 V N 4.717 124.646 119.914 0.026 0.000 2.370 97 V HA 0.575 4.695 4.120 0.000 0.000 0.279 97 V C 0.227 176.330 176.094 0.015 0.000 1.029 97 V CA -0.222 62.088 62.300 0.018 0.000 0.870 97 V CB 1.542 33.375 31.823 0.017 0.000 0.984 97 V HN 1.014 nan 8.190 nan 0.000 0.451 98 S N 4.009 119.715 115.700 0.011 0.000 2.521 98 S HA 0.773 5.243 4.470 0.000 0.000 0.295 98 S C -0.655 173.949 174.600 0.007 0.000 1.098 98 S CA -1.181 57.024 58.200 0.009 0.000 0.999 98 S CB 2.083 65.288 63.200 0.008 0.000 1.034 98 S HN 0.515 nan 8.310 nan 0.000 0.483 99 K N 0.000 120.404 120.400 0.006 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.004 0.000 0.838 99 K CB 0.000 32.503 32.500 0.004 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543