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 2dcl_1_C DATA FIRST_RESID 2 DATA SEQUENCE VEVEHWNTLR LRIYIGENDK WEGRPLYKVI VEKLREMGIA GATVYRGIYG DATA SEQUENCE FGKXXXXXXX XXIRLSTDLP IIVEVVDRGH NIEKVVNVIK PMIKDGMITV DATA SEQUENCE EPTIVL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.107 176.094 0.021 0.000 1.182 2 V CA 0.000 62.311 62.300 0.018 0.000 1.235 2 V CB 0.000 31.832 31.823 0.015 0.000 1.184 3 E N 0.767 120.973 120.200 0.011 0.000 2.255 3 E HA 0.690 5.041 4.350 0.001 0.000 0.256 3 E C -1.358 175.237 176.600 -0.008 0.000 0.887 3 E CA -0.443 55.959 56.400 0.003 0.000 0.782 3 E CB 2.478 32.171 29.700 -0.011 0.000 1.214 3 E HN 0.365 nan 8.360 nan 0.000 0.417 4 V N 3.620 123.534 119.914 -0.001 0.000 2.547 4 V HA 0.124 4.245 4.120 0.001 0.000 0.299 4 V C 1.311 177.360 176.094 -0.073 0.000 1.040 4 V CA -0.339 61.954 62.300 -0.010 0.000 0.913 4 V CB 1.735 33.582 31.823 0.040 0.000 0.992 4 V HN 0.814 nan 8.190 nan 0.000 0.449 5 E N 2.121 122.254 120.200 -0.112 0.000 2.017 5 E HA -0.130 4.221 4.350 0.001 0.000 0.193 5 E C 0.112 176.496 176.600 -0.360 0.000 0.997 5 E CA 1.214 57.463 56.400 -0.251 0.000 0.804 5 E CB 0.166 29.711 29.700 -0.259 0.000 0.757 5 E HN 0.698 nan 8.360 nan 0.000 0.448 6 H N -2.155 116.830 119.070 -0.142 0.000 2.771 6 H HA 0.213 4.770 4.556 0.001 0.000 0.367 6 H C -0.860 174.461 175.328 -0.013 0.000 1.172 6 H CA -0.821 55.118 56.048 -0.181 0.000 1.186 6 H CB 0.608 30.317 29.762 -0.089 0.000 1.790 6 H HN 0.124 nan 8.280 nan 0.000 0.556 7 W N 0.899 122.297 121.300 0.163 0.000 2.365 7 W HA 0.117 4.778 4.660 0.001 0.000 0.316 7 W C 0.584 177.111 176.519 0.013 0.000 1.164 7 W CA -0.750 56.629 57.345 0.056 0.000 1.204 7 W CB -0.279 29.196 29.460 0.026 0.000 1.213 7 W HN 0.706 nan 8.180 nan 0.000 0.539 8 N N 1.790 120.628 118.700 0.230 0.000 2.650 8 N HA -0.204 4.536 4.740 0.001 0.000 0.272 8 N C -0.477 175.090 175.510 0.095 0.000 1.058 8 N CA 1.204 54.326 53.050 0.120 0.000 0.765 8 N CB -0.499 38.036 38.487 0.079 0.000 0.902 8 N HN 0.401 nan 8.380 nan 0.000 0.551 9 T N -0.579 114.034 114.554 0.098 0.000 2.934 9 T HA 0.757 5.108 4.350 0.001 0.000 0.283 9 T C 0.541 175.276 174.700 0.059 0.000 1.005 9 T CA -0.928 61.218 62.100 0.077 0.000 1.041 9 T CB 1.905 70.829 68.868 0.093 0.000 1.042 9 T HN 0.246 nan 8.240 nan 0.000 0.505 10 L N 0.565 121.817 121.223 0.050 0.000 2.393 10 L HA 0.619 4.959 4.340 0.001 0.000 0.260 10 L C -0.114 176.779 176.870 0.039 0.000 1.002 10 L CA -1.192 53.672 54.840 0.041 0.000 0.818 10 L CB 2.606 44.688 42.059 0.037 0.000 1.369 10 L HN 0.646 nan 8.230 nan 0.000 0.412 11 R N 2.072 122.593 120.500 0.036 0.000 2.246 11 R HA 0.543 4.884 4.340 0.001 0.000 0.332 11 R C -1.422 174.898 176.300 0.033 0.000 0.974 11 R CA -0.708 55.412 56.100 0.034 0.000 0.837 11 R CB 1.246 31.566 30.300 0.033 0.000 1.145 11 R HN 0.497 nan 8.270 nan 0.000 0.467 12 L N 4.468 125.709 121.223 0.030 0.000 2.292 12 L HA 0.472 4.813 4.340 0.001 0.000 0.284 12 L C -0.833 176.052 176.870 0.025 0.000 1.065 12 L CA 0.047 54.905 54.840 0.030 0.000 0.806 12 L CB 1.053 43.125 42.059 0.021 0.000 1.175 12 L HN 0.625 nan 8.230 nan 0.000 0.431 13 R N 6.032 126.556 120.500 0.042 0.000 2.476 13 R HA 0.597 4.938 4.340 0.001 0.000 0.305 13 R C -1.314 175.013 176.300 0.044 0.000 0.965 13 R CA -0.636 55.459 56.100 -0.007 0.000 0.867 13 R CB 1.693 31.999 30.300 0.011 0.000 1.176 13 R HN 0.610 nan 8.270 nan 0.000 0.447 14 I N 3.347 123.877 120.570 -0.066 0.000 2.378 14 I HA 0.325 4.495 4.170 0.001 0.000 0.291 14 I C -0.942 175.125 176.117 -0.083 0.000 0.992 14 I CA -0.788 60.523 61.300 0.018 0.000 1.154 14 I CB 1.030 39.028 38.000 -0.003 0.000 1.315 14 I HN 0.405 nan 8.210 nan 0.000 0.448 15 Y N 7.052 127.337 120.300 -0.024 0.000 2.335 15 Y HA 0.732 5.283 4.550 0.001 0.000 0.338 15 Y C 0.254 176.139 175.900 -0.025 0.000 0.977 15 Y CA -0.888 57.193 58.100 -0.033 0.000 1.114 15 Y CB 1.328 39.754 38.460 -0.056 0.000 1.182 15 Y HN 0.356 nan 8.280 nan 0.000 0.463 16 I N -1.087 119.543 120.570 0.100 0.000 3.334 16 I HA 0.936 5.107 4.170 0.001 0.000 0.316 16 I C -0.239 175.907 176.117 0.048 0.000 1.251 16 I CA -1.592 59.751 61.300 0.072 0.000 0.929 16 I CB 1.946 39.987 38.000 0.068 0.000 1.317 16 I HN 0.637 nan 8.210 nan 0.000 0.479 17 G N 0.432 109.263 108.800 0.051 0.000 2.367 17 G HA2 0.298 4.258 3.960 0.001 0.000 0.314 17 G HA3 0.298 4.258 3.960 0.001 0.000 0.314 17 G C 0.245 175.178 174.900 0.055 0.000 1.130 17 G CA -0.288 44.834 45.100 0.038 0.000 0.864 17 G HN 0.943 nan 8.290 nan 0.000 0.486 18 E N 1.435 121.653 120.200 0.030 0.000 2.160 18 E HA -0.174 4.176 4.350 0.001 0.000 0.195 18 E C 1.260 177.926 176.600 0.111 0.000 0.991 18 E CA 1.150 57.580 56.400 0.050 0.000 0.810 18 E CB 0.117 29.825 29.700 0.012 0.000 0.742 18 E HN 0.480 nan 8.360 nan 0.000 0.466 19 N N 1.317 120.065 118.700 0.080 0.000 2.398 19 N HA -0.010 4.730 4.740 0.001 0.000 0.188 19 N C -0.727 174.835 175.510 0.087 0.000 1.122 19 N CA 0.258 53.356 53.050 0.080 0.000 0.866 19 N CB 0.096 38.617 38.487 0.056 0.000 0.970 19 N HN 0.153 nan 8.380 nan 0.000 0.462 20 D N 1.254 121.716 120.400 0.103 0.000 2.399 20 D HA 0.167 4.808 4.640 0.001 0.000 0.241 20 D C 0.397 176.774 176.300 0.128 0.000 1.133 20 D CA 0.778 54.845 54.000 0.111 0.000 0.890 20 D CB 1.122 41.992 40.800 0.117 0.000 1.201 20 D HN -0.028 nan 8.370 nan 0.000 0.432 21 K N 0.791 121.272 120.400 0.136 0.000 2.480 21 K HA 0.500 4.821 4.320 0.001 0.000 0.258 21 K C -1.104 175.644 176.600 0.246 0.000 0.990 21 K CA -1.053 55.322 56.287 0.147 0.000 0.857 21 K CB 2.925 35.473 32.500 0.080 0.000 1.384 21 K HN 0.479 nan 8.250 nan 0.000 0.446 22 W N 2.616 123.916 121.300 -0.001 0.000 2.740 22 W HA 0.142 4.803 4.660 0.001 0.000 0.316 22 W C -1.087 175.427 176.519 -0.010 0.000 1.020 22 W CA -0.210 57.133 57.345 -0.003 0.000 1.278 22 W CB 0.782 30.240 29.460 -0.003 0.000 1.224 22 W HN 0.889 nan 8.180 nan 0.000 0.393 23 E N 3.154 123.107 120.200 -0.412 0.000 2.416 23 E HA -0.203 4.148 4.350 0.001 0.000 0.249 23 E C 1.032 177.559 176.600 -0.120 0.000 1.124 23 E CA 1.058 57.268 56.400 -0.316 0.000 0.732 23 E CB -1.298 28.204 29.700 -0.330 0.000 1.286 23 E HN 1.017 nan 8.360 nan 0.000 0.394 24 G N -0.138 108.616 108.800 -0.078 0.000 2.184 24 G HA2 -0.379 3.581 3.960 0.001 0.000 0.264 24 G HA3 -0.379 3.581 3.960 0.001 0.000 0.264 24 G C 0.291 175.189 174.900 -0.005 0.000 0.975 24 G CA 0.826 45.906 45.100 -0.034 0.000 0.642 24 G HN 0.291 nan 8.290 nan 0.000 0.536 25 R N 0.165 120.677 120.500 0.020 0.000 2.732 25 R HA 0.447 4.788 4.340 0.001 0.000 0.278 25 R C -2.814 173.507 176.300 0.036 0.000 0.976 25 R CA -2.159 53.954 56.100 0.022 0.000 0.963 25 R CB 1.383 31.699 30.300 0.026 0.000 1.150 25 R HN -0.049 nan 8.270 nan 0.000 0.478 26 P HA -0.068 nan 4.420 nan 0.000 0.260 26 P C 0.672 177.943 177.300 -0.047 0.000 1.207 26 P CA 0.116 63.195 63.100 -0.035 0.000 0.780 26 P CB 0.338 31.939 31.700 -0.166 0.000 0.789 27 L N 6.086 127.359 121.223 0.085 0.000 2.064 27 L HA -0.249 4.091 4.340 0.001 0.000 0.216 27 L C 2.003 178.907 176.870 0.057 0.000 1.077 27 L CA 2.093 56.995 54.840 0.104 0.000 0.766 27 L CB -1.510 40.635 42.059 0.143 0.000 0.890 27 L HN 0.444 nan 8.230 nan 0.000 0.435 28 Y N -0.881 119.428 120.300 0.015 0.000 2.242 28 Y HA -0.116 4.435 4.550 0.001 0.000 0.291 28 Y C 2.202 178.096 175.900 -0.010 0.000 1.137 28 Y CA 1.524 59.620 58.100 -0.008 0.000 1.181 28 Y CB -0.924 37.531 38.460 -0.008 0.000 0.989 28 Y HN 0.128 nan 8.280 nan 0.000 0.527 29 K N 0.655 120.646 120.400 -0.681 0.000 2.097 29 K HA -0.080 4.241 4.320 0.001 0.000 0.205 29 K C 2.040 178.531 176.600 -0.182 0.000 1.050 29 K CA 1.555 57.558 56.287 -0.472 0.000 0.938 29 K CB -0.343 31.838 32.500 -0.531 0.000 0.718 29 K HN 0.287 nan 8.250 nan 0.000 0.442 30 V N 1.964 121.803 119.914 -0.126 0.000 2.343 30 V HA -0.244 3.876 4.120 0.001 0.000 0.247 30 V C 2.223 178.280 176.094 -0.062 0.000 1.051 30 V CA 1.609 63.880 62.300 -0.049 0.000 1.036 30 V CB -0.464 31.372 31.823 0.022 0.000 0.654 30 V HN 0.259 nan 8.190 nan 0.000 0.451 31 I N -0.217 120.315 120.570 -0.063 0.000 2.179 31 I HA -0.216 3.955 4.170 0.001 0.000 0.242 31 I C 2.421 178.518 176.117 -0.034 0.000 1.088 31 I CA 1.344 62.608 61.300 -0.060 0.000 1.357 31 I CB -0.443 37.540 38.000 -0.029 0.000 1.051 31 I HN 0.142 nan 8.210 nan 0.000 0.409 32 V N 0.658 120.564 119.914 -0.013 0.000 2.392 32 V HA -0.311 3.810 4.120 0.001 0.000 0.249 32 V C 2.461 178.543 176.094 -0.021 0.000 1.059 32 V CA 2.074 64.371 62.300 -0.005 0.000 1.051 32 V CB -0.628 31.205 31.823 0.016 0.000 0.658 32 V HN 0.475 nan 8.190 nan 0.000 0.455 33 E N -0.146 120.034 120.200 -0.033 0.000 2.051 33 E HA -0.258 4.092 4.350 0.001 0.000 0.192 33 E C 2.380 178.965 176.600 -0.024 0.000 0.991 33 E CA 1.154 57.537 56.400 -0.029 0.000 0.799 33 E CB -0.056 29.626 29.700 -0.030 0.000 0.748 33 E HN 0.255 nan 8.360 nan 0.000 0.449 34 K N 0.702 121.084 120.400 -0.031 0.000 2.057 34 K HA -0.127 4.194 4.320 0.001 0.000 0.207 34 K C 2.229 178.812 176.600 -0.029 0.000 1.049 34 K CA 0.947 57.215 56.287 -0.032 0.000 0.931 34 K CB -0.537 31.932 32.500 -0.052 0.000 0.714 34 K HN 0.229 nan 8.250 nan 0.000 0.440 35 L N 0.142 121.348 121.223 -0.029 0.000 2.012 35 L HA -0.208 4.133 4.340 0.001 0.000 0.210 35 L C 2.821 179.681 176.870 -0.016 0.000 1.073 35 L CA 1.513 56.340 54.840 -0.022 0.000 0.748 35 L CB -0.387 41.662 42.059 -0.017 0.000 0.891 35 L HN 0.212 nan 8.230 nan 0.000 0.431 36 R N 0.241 120.733 120.500 -0.015 0.000 2.070 36 R HA -0.199 4.141 4.340 0.001 0.000 0.233 36 R C 2.225 178.519 176.300 -0.011 0.000 1.137 36 R CA 1.843 57.937 56.100 -0.012 0.000 0.945 36 R CB -0.133 30.159 30.300 -0.012 0.000 0.845 36 R HN 0.383 nan 8.270 nan 0.000 0.430 37 E N -0.003 120.190 120.200 -0.012 0.000 2.097 37 E HA -0.246 4.104 4.350 0.001 0.000 0.196 37 E C 2.010 178.603 176.600 -0.011 0.000 1.000 37 E CA 1.928 58.322 56.400 -0.010 0.000 0.804 37 E CB -0.118 29.576 29.700 -0.010 0.000 0.740 37 E HN 0.403 nan 8.360 nan 0.000 0.454 38 M N -1.018 118.574 119.600 -0.014 0.000 2.358 38 M HA -0.019 4.461 4.480 0.001 0.000 0.264 38 M C 1.265 177.558 176.300 -0.011 0.000 1.064 38 M CA 1.165 56.455 55.300 -0.016 0.000 1.093 38 M CB 0.203 32.789 32.600 -0.023 0.000 1.401 38 M HN 0.328 nan 8.290 nan 0.000 0.440 39 G N 1.296 110.091 108.800 -0.008 0.000 2.140 39 G HA2 -0.203 3.758 3.960 0.001 0.000 0.211 39 G HA3 -0.203 3.758 3.960 0.001 0.000 0.211 39 G C -0.162 174.738 174.900 -0.001 0.000 1.013 39 G CA -0.621 44.477 45.100 -0.003 0.000 0.705 39 G HN 0.290 nan 8.290 nan 0.000 0.508 40 I N 1.157 121.725 120.570 -0.003 0.000 2.752 40 I HA 0.433 4.604 4.170 0.001 0.000 0.287 40 I C 2.015 178.137 176.117 0.008 0.000 1.188 40 I CA 0.879 62.180 61.300 0.001 0.000 1.427 40 I CB 0.955 38.953 38.000 -0.004 0.000 1.365 40 I HN 0.495 nan 8.210 nan 0.000 0.585 41 A N 4.536 127.367 122.820 0.018 0.000 1.958 41 A HA 0.153 4.474 4.320 0.001 0.000 0.221 41 A C 1.135 178.729 177.584 0.017 0.000 1.178 41 A CA 1.877 53.931 52.037 0.029 0.000 0.642 41 A CB -0.891 18.140 19.000 0.053 0.000 0.816 41 A HN 1.055 nan 8.150 nan 0.000 0.453 42 G N -4.172 104.634 108.800 0.011 0.000 2.320 42 G HA2 0.651 4.611 3.960 0.001 0.000 0.296 42 G HA3 0.651 4.611 3.960 0.001 0.000 0.296 42 G C -1.140 173.760 174.900 0.000 0.000 1.306 42 G CA -0.023 45.078 45.100 0.003 0.000 0.836 42 G HN 1.674 nan 8.290 nan 0.000 0.517 43 A N -1.177 121.637 122.820 -0.009 0.000 2.590 43 A HA 0.870 5.190 4.320 0.001 0.000 0.294 43 A C -0.746 176.812 177.584 -0.043 0.000 1.046 43 A CA 0.072 52.102 52.037 -0.013 0.000 0.684 43 A CB 1.384 20.380 19.000 -0.007 0.000 1.279 43 A HN 1.489 nan 8.150 nan 0.000 0.415 44 T N 0.958 115.473 114.554 -0.065 0.000 2.886 44 T HA 0.615 4.965 4.350 0.001 0.000 0.292 44 T C -0.945 173.606 174.700 -0.248 0.000 1.012 44 T CA -0.456 61.528 62.100 -0.192 0.000 0.982 44 T CB 1.593 70.305 68.868 -0.259 0.000 1.018 44 T HN 0.892 nan 8.240 nan 0.000 0.451 45 V N 3.704 123.425 119.914 -0.322 0.000 2.448 45 V HA 0.541 4.662 4.120 0.001 0.000 0.295 45 V C -1.231 174.630 176.094 -0.389 0.000 1.025 45 V CA -0.879 61.273 62.300 -0.248 0.000 0.859 45 V CB 0.839 32.590 31.823 -0.120 0.000 0.988 45 V HN 0.802 nan 8.190 nan 0.000 0.431 46 Y N 2.899 123.108 120.300 -0.151 0.000 2.528 46 Y HA 0.749 5.299 4.550 0.000 0.000 0.335 46 Y C 0.273 176.070 175.900 -0.172 0.000 1.093 46 Y CA -1.062 56.956 58.100 -0.137 0.000 1.134 46 Y CB 1.558 39.946 38.460 -0.120 0.000 1.253 46 Y HN 0.535 nan 8.280 nan 0.000 0.478 47 R N 0.694 121.214 120.500 0.034 0.000 2.439 47 R HA 0.655 4.995 4.340 0.001 0.000 0.310 47 R C -0.192 176.117 176.300 0.015 0.000 0.955 47 R CA -0.463 55.617 56.100 -0.033 0.000 0.853 47 R CB 0.988 31.249 30.300 -0.065 0.000 1.171 47 R HN 0.947 nan 8.270 nan 0.000 0.449 48 G N 2.640 111.444 108.800 0.006 0.000 2.547 48 G HA2 0.282 4.242 3.960 0.001 0.000 0.291 48 G HA3 0.282 4.242 3.960 0.001 0.000 0.291 48 G C 0.793 175.720 174.900 0.045 0.000 1.211 48 G CA -0.740 44.378 45.100 0.030 0.000 0.950 48 G HN 0.773 nan 8.290 nan 0.000 0.504 49 I N -3.412 117.206 120.570 0.081 0.000 3.941 49 I HA 0.517 4.687 4.170 0.001 0.000 0.321 49 I C 0.040 176.269 176.117 0.188 0.000 1.284 49 I CA -0.213 61.150 61.300 0.105 0.000 1.226 49 I CB 0.162 38.219 38.000 0.095 0.000 1.045 49 I HN 0.345 nan 8.210 nan 0.000 0.420 50 Y N 0.667 120.992 120.300 0.040 0.000 2.620 50 Y HA 0.656 5.207 4.550 0.001 0.000 0.331 50 Y C -0.891 175.051 175.900 0.070 0.000 1.173 50 Y CA -0.505 57.631 58.100 0.060 0.000 1.076 50 Y CB 1.398 39.898 38.460 0.067 0.000 1.336 50 Y HN 0.087 nan 8.280 nan 0.000 0.459 51 G N 2.549 110.741 108.800 -1.013 0.000 2.519 51 G HA2 0.554 4.514 3.960 0.001 0.000 0.292 51 G HA3 0.554 4.514 3.960 0.001 0.000 0.292 51 G C -2.334 172.250 174.900 -0.525 0.000 1.507 51 G CA -0.285 44.480 45.100 -0.558 0.000 0.806 51 G HN 1.188 nan 8.290 nan 0.000 0.523 52 F N -0.525 119.253 119.950 -0.288 0.000 2.678 52 F HA 0.895 5.422 4.527 0.001 0.000 0.308 52 F C 0.239 175.993 175.800 -0.077 0.000 1.118 52 F CA -0.340 57.565 58.000 -0.158 0.000 0.959 52 F CB 1.233 40.200 39.000 -0.056 0.000 1.305 52 F HN 0.996 nan 8.300 nan 0.000 0.443 53 G N 1.729 110.569 108.800 0.068 0.000 3.341 53 G HA2 0.406 4.366 3.960 0.001 0.000 0.177 53 G HA3 0.406 4.366 3.960 0.001 0.000 0.177 53 G C -1.195 173.787 174.900 0.137 0.000 1.236 53 G CA -0.873 44.201 45.100 -0.044 0.000 0.888 53 G HN 0.888 nan 8.290 nan 0.000 0.644 65 R N 3.916 124.433 120.500 0.029 0.000 2.604 65 R HA 0.705 5.045 4.340 0.001 0.000 0.281 65 R C -1.142 175.172 176.300 0.024 0.000 1.020 65 R CA -0.716 55.400 56.100 0.027 0.000 0.899 65 R CB 2.588 32.903 30.300 0.025 0.000 1.205 65 R HN 0.662 nan 8.270 nan 0.000 0.450 66 L N 2.343 123.580 121.223 0.023 0.000 2.514 66 L HA -0.019 4.322 4.340 0.001 0.000 0.280 66 L C 1.452 178.335 176.870 0.022 0.000 1.223 66 L CA 0.474 55.329 54.840 0.025 0.000 0.864 66 L CB 1.146 43.221 42.059 0.026 0.000 1.118 66 L HN 0.879 nan 8.230 nan 0.000 0.494 67 S N -1.408 114.313 115.700 0.036 0.000 2.515 67 S HA -0.105 4.365 4.470 0.001 0.000 0.231 67 S C 1.333 175.966 174.600 0.055 0.000 0.987 67 S CA 0.739 58.969 58.200 0.050 0.000 0.936 67 S CB -0.444 62.822 63.200 0.109 0.000 0.766 67 S HN 0.851 nan 8.310 nan 0.000 0.528 68 T N -1.379 113.203 114.554 0.048 0.000 3.107 68 T HA 0.151 4.502 4.350 0.001 0.000 0.249 68 T C 0.219 174.938 174.700 0.031 0.000 1.096 68 T CA -0.022 62.108 62.100 0.049 0.000 1.012 68 T CB -0.299 68.596 68.868 0.046 0.000 0.977 68 T HN 0.251 nan 8.240 nan 0.000 0.527 69 D N 2.366 122.775 120.400 0.015 0.000 2.470 69 D HA 0.197 4.837 4.640 0.001 0.000 0.226 69 D C 0.172 176.465 176.300 -0.011 0.000 1.196 69 D CA -0.572 53.434 54.000 0.010 0.000 0.979 69 D CB -0.380 40.427 40.800 0.012 0.000 1.059 69 D HN 0.368 nan 8.370 nan 0.000 0.515 70 L N 3.709 124.930 121.223 -0.002 0.000 2.506 70 L HA 0.149 4.489 4.340 0.001 0.000 0.281 70 L C -1.781 175.071 176.870 -0.030 0.000 1.228 70 L CA -1.394 53.437 54.840 -0.015 0.000 0.850 70 L CB -0.066 41.994 42.059 0.000 0.000 1.110 70 L HN 0.222 nan 8.230 nan 0.000 0.496 71 P HA 0.225 nan 4.420 nan 0.000 0.275 71 P C -0.812 176.454 177.300 -0.056 0.000 1.227 71 P CA -0.087 62.996 63.100 -0.029 0.000 0.781 71 P CB 0.792 32.486 31.700 -0.010 0.000 0.906 72 I N 4.167 124.691 120.570 -0.077 0.000 2.447 72 I HA 0.326 4.497 4.170 0.001 0.000 0.287 72 I C -0.395 175.633 176.117 -0.149 0.000 1.023 72 I CA -0.685 60.522 61.300 -0.155 0.000 1.083 72 I CB 1.518 39.367 38.000 -0.251 0.000 1.245 72 I HN 0.203 nan 8.210 nan 0.000 0.434 73 I N 7.081 127.561 120.570 -0.150 0.000 2.362 73 I HA 0.349 4.519 4.170 0.001 0.000 0.289 73 I C 0.030 176.109 176.117 -0.064 0.000 0.994 73 I CA -0.644 60.510 61.300 -0.243 0.000 1.158 73 I CB 1.733 39.488 38.000 -0.409 0.000 1.315 73 I HN 0.077 nan 8.210 nan 0.000 0.451 74 V N 5.841 125.699 119.914 -0.093 0.000 2.350 74 V HA 0.356 4.476 4.120 0.001 0.000 0.276 74 V C 0.082 176.169 176.094 -0.012 0.000 1.028 74 V CA -0.625 61.663 62.300 -0.021 0.000 0.860 74 V CB 1.207 33.028 31.823 -0.004 0.000 0.990 74 V HN 0.753 nan 8.190 nan 0.000 0.453 75 E N 4.393 124.624 120.200 0.050 0.000 2.151 75 E HA 0.650 5.001 4.350 0.001 0.000 0.275 75 E C -1.643 174.981 176.600 0.040 0.000 0.936 75 E CA -0.469 55.970 56.400 0.064 0.000 0.777 75 E CB 1.957 31.770 29.700 0.190 0.000 1.108 75 E HN 0.470 nan 8.360 nan 0.000 0.401 76 V N 4.682 124.613 119.914 0.028 0.000 2.588 76 V HA 0.359 4.480 4.120 0.001 0.000 0.304 76 V C -0.642 175.470 176.094 0.029 0.000 1.042 76 V CA -0.851 61.463 62.300 0.023 0.000 0.877 76 V CB 1.907 33.738 31.823 0.013 0.000 0.996 76 V HN 0.526 nan 8.190 nan 0.000 0.425 77 V N 4.218 124.151 119.914 0.032 0.000 2.378 77 V HA 0.686 4.807 4.120 0.001 0.000 0.288 77 V C -0.603 175.517 176.094 0.043 0.000 1.016 77 V CA -0.066 62.258 62.300 0.039 0.000 0.840 77 V CB 1.593 33.441 31.823 0.042 0.000 0.994 77 V HN 0.994 nan 8.190 nan 0.000 0.431 78 D N 2.542 122.967 120.400 0.043 0.000 2.713 78 D HA 0.318 4.958 4.640 0.001 0.000 0.306 78 D C -0.504 175.815 176.300 0.031 0.000 1.299 78 D CA -0.813 53.211 54.000 0.041 0.000 0.823 78 D CB 2.218 43.033 40.800 0.026 0.000 1.353 78 D HN 0.389 nan 8.370 nan 0.000 0.447 79 R N -0.551 119.949 120.500 -0.001 0.000 2.734 79 R HA 0.389 4.730 4.340 0.001 0.000 0.266 79 R C 1.543 177.863 176.300 0.034 0.000 1.044 79 R CA 0.998 57.092 56.100 -0.009 0.000 1.128 79 R CB 0.377 30.629 30.300 -0.080 0.000 1.010 79 R HN 0.479 nan 8.270 nan 0.000 0.461 80 G N 1.123 109.952 108.800 0.048 0.000 2.529 80 G HA2 -0.341 3.620 3.960 0.001 0.000 0.219 80 G HA3 -0.341 3.620 3.960 0.001 0.000 0.219 80 G C 1.123 176.097 174.900 0.123 0.000 1.177 80 G CA 1.029 46.170 45.100 0.067 0.000 0.773 80 G HN 0.752 nan 8.290 nan 0.000 0.573 81 H N 1.012 120.079 119.070 -0.004 0.000 2.387 81 H HA -0.037 4.519 4.556 0.001 0.000 0.299 81 H C 2.660 177.983 175.328 -0.008 0.000 1.099 81 H CA 1.558 57.602 56.048 -0.006 0.000 1.315 81 H CB -0.259 29.500 29.762 -0.005 0.000 1.380 81 H HN 0.286 nan 8.280 nan 0.000 0.513 82 N N -0.221 118.526 118.700 0.079 0.000 2.120 82 N HA -0.100 4.640 4.740 0.001 0.000 0.188 82 N C 1.957 177.465 175.510 -0.004 0.000 1.024 82 N CA 1.031 54.086 53.050 0.009 0.000 0.852 82 N CB -0.142 38.351 38.487 0.010 0.000 1.003 82 N HN 0.319 nan 8.380 nan 0.000 0.424 83 I N 0.752 121.332 120.570 0.017 0.000 2.315 83 I HA -0.168 4.002 4.170 0.001 0.000 0.248 83 I C 2.178 178.296 176.117 0.001 0.000 1.117 83 I CA 0.926 62.232 61.300 0.011 0.000 1.404 83 I CB -0.629 37.385 38.000 0.025 0.000 1.071 83 I HN 0.304 nan 8.210 nan 0.000 0.419 84 E N 1.597 121.803 120.200 0.010 0.000 2.038 84 E HA -0.256 4.095 4.350 0.001 0.000 0.195 84 E C 2.157 178.729 176.600 -0.048 0.000 1.000 84 E CA 1.650 58.048 56.400 -0.003 0.000 0.803 84 E CB 0.105 29.824 29.700 0.032 0.000 0.750 84 E HN 0.334 nan 8.360 nan 0.000 0.448 85 K N -0.204 120.144 120.400 -0.087 0.000 2.063 85 K HA -0.150 4.171 4.320 0.001 0.000 0.208 85 K C 2.119 178.681 176.600 -0.063 0.000 1.048 85 K CA 1.430 57.658 56.287 -0.098 0.000 0.928 85 K CB -0.110 32.317 32.500 -0.121 0.000 0.713 85 K HN 0.036 nan 8.250 nan 0.000 0.442 86 V N 0.853 120.739 119.914 -0.047 0.000 2.261 86 V HA -0.250 3.871 4.120 0.001 0.000 0.246 86 V C 2.224 178.291 176.094 -0.045 0.000 1.047 86 V CA 1.693 63.968 62.300 -0.042 0.000 1.015 86 V CB -0.400 31.407 31.823 -0.027 0.000 0.642 86 V HN 0.097 nan 8.190 nan 0.000 0.446 87 V N 0.880 120.774 119.914 -0.033 0.000 2.392 87 V HA -0.332 3.789 4.120 0.001 0.000 0.249 87 V C 2.291 178.361 176.094 -0.041 0.000 1.059 87 V CA 2.430 64.711 62.300 -0.031 0.000 1.051 87 V CB -1.126 30.687 31.823 -0.015 0.000 0.658 87 V HN 0.738 nan 8.190 nan 0.000 0.455 88 N N 0.097 118.771 118.700 -0.043 0.000 2.223 88 N HA -0.145 4.595 4.740 0.001 0.000 0.185 88 N C 1.682 177.159 175.510 -0.054 0.000 1.016 88 N CA 1.538 54.561 53.050 -0.044 0.000 0.863 88 N CB 0.117 38.575 38.487 -0.048 0.000 0.983 88 N HN 0.393 nan 8.380 nan 0.000 0.429 89 V N 1.713 121.588 119.914 -0.066 0.000 2.725 89 V HA -0.077 4.043 4.120 0.001 0.000 0.247 89 V C 2.070 178.087 176.094 -0.129 0.000 1.058 89 V CA 1.018 63.269 62.300 -0.083 0.000 1.080 89 V CB -0.180 31.597 31.823 -0.076 0.000 0.713 89 V HN 0.442 nan 8.190 nan 0.000 0.465 90 I N -3.694 116.799 120.570 -0.127 0.000 3.968 90 I HA 0.183 4.353 4.170 0.001 0.000 0.328 90 I C 2.053 178.073 176.117 -0.162 0.000 1.290 90 I CA 0.515 61.708 61.300 -0.179 0.000 1.163 90 I CB -0.302 37.618 38.000 -0.133 0.000 1.024 90 I HN 0.023 nan 8.210 nan 0.000 0.413 91 K N 1.990 122.327 120.400 -0.105 0.000 2.044 91 K HA -0.106 4.215 4.320 0.001 0.000 0.210 91 K C -0.405 176.144 176.600 -0.086 0.000 1.049 91 K CA 2.183 58.427 56.287 -0.072 0.000 0.927 91 K CB -1.225 31.250 32.500 -0.042 0.000 0.713 91 K HN 0.342 nan 8.250 nan 0.000 0.443 92 P HA -0.133 nan 4.420 nan 0.000 0.221 92 P C 0.899 178.083 177.300 -0.193 0.000 1.145 92 P CA 1.416 64.465 63.100 -0.085 0.000 0.795 92 P CB 0.078 31.743 31.700 -0.058 0.000 0.775 93 M N -2.242 117.105 119.600 -0.421 0.000 2.465 93 M HA 0.084 4.565 4.480 0.001 0.000 0.249 93 M C 0.113 176.330 176.300 -0.138 0.000 1.130 93 M CA 0.376 55.347 55.300 -0.548 0.000 1.067 93 M CB 0.256 32.296 32.600 -0.933 0.000 1.394 93 M HN -0.228 nan 8.290 nan 0.000 0.483 94 I N 2.334 122.852 120.570 -0.087 0.000 2.281 94 I HA 0.211 4.382 4.170 0.001 0.000 0.293 94 I C -0.208 175.924 176.117 0.025 0.000 1.085 94 I CA 0.095 61.387 61.300 -0.013 0.000 1.257 94 I CB -0.173 37.818 38.000 -0.016 0.000 1.430 94 I HN 0.116 nan 8.210 nan 0.000 0.489 95 K N 5.051 125.484 120.400 0.055 0.000 2.307 95 K HA 0.281 4.601 4.320 0.001 0.000 0.263 95 K C -0.509 176.119 176.600 0.047 0.000 0.973 95 K CA -0.610 55.713 56.287 0.059 0.000 0.846 95 K CB 1.106 33.657 32.500 0.086 0.000 1.100 95 K HN 0.389 nan 8.250 nan 0.000 0.438 96 D N 1.113 121.533 120.400 0.033 0.000 2.699 96 D HA -0.176 4.465 4.640 0.001 0.000 0.239 96 D C 0.156 176.467 176.300 0.020 0.000 1.136 96 D CA 1.531 55.545 54.000 0.024 0.000 0.668 96 D CB -0.560 40.258 40.800 0.030 0.000 1.060 96 D HN 0.814 nan 8.370 nan 0.000 0.429 97 G N -0.997 107.815 108.800 0.020 0.000 3.264 97 G HA2 0.833 4.794 3.960 0.001 0.000 0.168 97 G HA3 0.833 4.794 3.960 0.001 0.000 0.168 97 G C -0.637 174.266 174.900 0.004 0.000 1.145 97 G CA -0.232 44.885 45.100 0.029 0.000 0.855 97 G HN 0.269 nan 8.290 nan 0.000 0.629 98 M N -0.204 119.422 119.600 0.044 0.000 2.449 98 M HA 0.539 5.019 4.480 0.001 0.000 0.291 98 M C -2.322 174.049 176.300 0.118 0.000 1.148 98 M CA -0.522 54.779 55.300 0.002 0.000 0.925 98 M CB 2.012 34.504 32.600 -0.181 0.000 1.767 98 M HN 0.381 nan 8.290 nan 0.000 0.503 99 I N 3.251 123.861 120.570 0.068 0.000 2.466 99 I HA 0.544 4.714 4.170 0.001 0.000 0.289 99 I C -0.351 175.807 176.117 0.070 0.000 1.026 99 I CA -0.586 60.772 61.300 0.097 0.000 1.078 99 I CB 2.399 40.427 38.000 0.047 0.000 1.249 99 I HN 0.778 nan 8.210 nan 0.000 0.429 100 T N 2.851 117.471 114.554 0.110 0.000 2.916 100 T HA 0.821 5.171 4.350 0.001 0.000 0.292 100 T C -0.958 173.779 174.700 0.062 0.000 1.055 100 T CA -0.889 61.254 62.100 0.071 0.000 1.009 100 T CB 2.433 71.351 68.868 0.082 0.000 1.118 100 T HN 0.367 nan 8.240 nan 0.000 0.497 101 V N 1.280 121.218 119.914 0.039 0.000 3.048 101 V HA 0.813 4.934 4.120 0.001 0.000 0.303 101 V C -2.082 174.028 176.094 0.027 0.000 1.214 101 V CA -0.438 61.882 62.300 0.034 0.000 0.984 101 V CB 1.784 33.623 31.823 0.028 0.000 1.054 101 V HN 1.392 nan 8.190 nan 0.000 0.430 102 E N 5.240 125.456 120.200 0.027 0.000 2.388 102 E HA 0.513 4.863 4.350 0.001 0.000 0.281 102 E C -3.325 173.291 176.600 0.026 0.000 1.046 102 E CA -1.790 54.624 56.400 0.023 0.000 0.825 102 E CB 1.732 31.443 29.700 0.019 0.000 1.243 102 E HN 0.403 nan 8.360 nan 0.000 0.438 103 P HA 0.303 nan 4.420 nan 0.000 0.271 103 P C -0.489 176.830 177.300 0.032 0.000 1.233 103 P CA 0.161 63.279 63.100 0.031 0.000 0.789 103 P CB 0.654 32.372 31.700 0.030 0.000 0.951 104 T N 0.311 114.889 114.554 0.039 0.000 2.830 104 T HA 0.509 4.859 4.350 0.001 0.000 0.322 104 T C -1.462 173.267 174.700 0.048 0.000 1.501 104 T CA -0.552 61.571 62.100 0.038 0.000 1.036 104 T CB 0.424 69.314 68.868 0.036 0.000 1.379 104 T HN 0.118 nan 8.240 nan 0.000 0.493 105 I N 2.960 123.556 120.570 0.044 0.000 2.354 105 I HA 0.533 4.703 4.170 0.001 0.000 0.292 105 I C 0.116 176.258 176.117 0.041 0.000 0.989 105 I CA -1.062 60.268 61.300 0.051 0.000 1.188 105 I CB 1.793 39.822 38.000 0.047 0.000 1.342 105 I HN 0.378 nan 8.210 nan 0.000 0.457 106 V N 7.770 127.710 119.914 0.044 0.000 2.370 106 V HA 0.489 4.609 4.120 0.001 0.000 0.279 106 V C -0.125 175.970 176.094 0.003 0.000 1.029 106 V CA -0.328 61.986 62.300 0.023 0.000 0.870 106 V CB 1.028 32.867 31.823 0.027 0.000 0.984 106 V HN 0.615 nan 8.190 nan 0.000 0.451 107 L N 0.000 121.221 121.223 -0.004 0.000 2.949 107 L HA 0.000 4.341 4.340 0.001 0.000 0.249 107 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 107 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502