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_A DATA FIRST_RESID 2 DATA SEQUENCE VEVEHWNTLR LRIYIGENDK WEGRPLYKVI VEKLREMGIA GATVYRGIYG DATA SEQUENCE FGXXXXXXXX XXXXXXTDLP IIVEVVDRGH NIEKVVNVIK PMIKDGMITV DATA SEQUENCE EPTIVLWVGT QEE 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 0.000 176.120 176.094 0.042 0.000 1.182 2 V CA 0.000 62.311 62.300 0.019 0.000 1.235 2 V CB 0.000 31.828 31.823 0.008 0.000 1.184 3 E N 0.285 120.520 120.200 0.059 0.000 2.212 3 E HA 0.818 5.166 4.350 -0.003 0.000 0.268 3 E C -0.795 175.881 176.600 0.127 0.000 0.902 3 E CA -0.665 55.793 56.400 0.096 0.000 0.779 3 E CB 2.550 32.320 29.700 0.116 0.000 1.172 3 E HN 1.372 nan 8.360 nan 0.000 0.409 4 V N -0.786 119.210 119.914 0.136 0.000 3.167 4 V HA 0.440 4.558 4.120 -0.003 0.000 0.310 4 V C 0.252 176.387 176.094 0.068 0.000 1.207 4 V CA -0.716 61.671 62.300 0.146 0.000 1.059 4 V CB 2.100 34.026 31.823 0.171 0.000 1.079 4 V HN 0.583 nan 8.190 nan 0.000 0.446 5 E N -0.002 120.195 120.200 -0.005 0.000 2.075 5 E HA 0.218 4.566 4.350 -0.003 0.000 0.190 5 E C -0.238 175.997 176.600 -0.609 0.000 0.969 5 E CA 1.272 57.497 56.400 -0.293 0.000 0.815 5 E CB 0.124 29.670 29.700 -0.257 0.000 0.776 5 E HN 0.927 nan 8.360 nan 0.000 0.457 6 H N -1.781 117.307 119.070 0.029 0.000 3.085 6 H HA 0.129 4.683 4.556 -0.003 0.000 0.356 6 H C -0.357 174.992 175.328 0.036 0.000 1.178 6 H CA -0.670 55.330 56.048 -0.080 0.000 1.214 6 H CB 0.917 30.602 29.762 -0.128 0.000 1.881 6 H HN 0.080 nan 8.280 nan 0.000 0.538 7 W N 2.779 124.171 121.300 0.152 0.000 2.991 7 W HA 0.191 4.849 4.660 -0.004 0.000 0.391 7 W C -0.267 176.293 176.519 0.069 0.000 1.054 7 W CA -0.217 57.181 57.345 0.089 0.000 1.856 7 W CB 0.182 29.680 29.460 0.064 0.000 1.132 7 W HN 0.568 nan 8.180 nan 0.000 0.601 8 N N 1.455 120.102 118.700 -0.087 0.000 2.200 8 N HA -0.022 4.716 4.740 -0.003 0.000 0.224 8 N C 0.049 175.476 175.510 -0.138 0.000 1.179 8 N CA 0.075 53.042 53.050 -0.139 0.000 0.877 8 N CB -0.155 38.096 38.487 -0.393 0.000 1.072 8 N HN -0.158 nan 8.380 nan 0.000 0.519 9 T N -0.014 114.492 114.554 -0.079 0.000 2.849 9 T HA 0.607 4.955 4.350 -0.003 0.000 0.284 9 T C 0.205 174.867 174.700 -0.063 0.000 1.004 9 T CA -0.458 61.580 62.100 -0.103 0.000 1.021 9 T CB 1.759 70.601 68.868 -0.044 0.000 1.013 9 T HN 0.062 nan 8.240 nan 0.000 0.527 10 L N 0.373 121.547 121.223 -0.082 0.000 2.371 10 L HA 0.606 4.944 4.340 -0.003 0.000 0.262 10 L C -0.012 176.838 176.870 -0.034 0.000 1.006 10 L CA -1.233 53.576 54.840 -0.052 0.000 0.818 10 L CB 2.490 44.504 42.059 -0.076 0.000 1.354 10 L HN 0.658 nan 8.230 nan 0.000 0.415 11 R N 2.083 122.577 120.500 -0.011 0.000 2.265 11 R HA 0.563 4.900 4.340 -0.003 0.000 0.328 11 R C -1.493 174.809 176.300 0.002 0.000 0.969 11 R CA -0.651 55.450 56.100 0.001 0.000 0.832 11 R CB 1.257 31.567 30.300 0.016 0.000 1.139 11 R HN 0.473 nan 8.270 nan 0.000 0.457 12 L N 4.363 125.585 121.223 -0.001 0.000 2.289 12 L HA 0.488 4.826 4.340 -0.003 0.000 0.285 12 L C -0.805 176.075 176.870 0.016 0.000 1.049 12 L CA -0.108 54.735 54.840 0.005 0.000 0.804 12 L CB 1.206 43.260 42.059 -0.010 0.000 1.195 12 L HN 0.654 nan 8.230 nan 0.000 0.428 13 R N 5.899 126.428 120.500 0.048 0.000 2.451 13 R HA 0.565 4.903 4.340 -0.003 0.000 0.307 13 R C -1.261 175.103 176.300 0.107 0.000 0.965 13 R CA -0.538 55.585 56.100 0.039 0.000 0.865 13 R CB 1.460 31.818 30.300 0.096 0.000 1.174 13 R HN 0.624 nan 8.270 nan 0.000 0.455 14 I N 4.051 124.617 120.570 -0.007 0.000 2.328 14 I HA 0.254 4.422 4.170 -0.003 0.000 0.287 14 I C -0.825 175.280 176.117 -0.021 0.000 1.012 14 I CA -0.719 60.611 61.300 0.049 0.000 1.195 14 I CB 0.686 38.690 38.000 0.008 0.000 1.350 14 I HN 0.390 nan 8.210 nan 0.000 0.464 15 Y N 7.422 127.699 120.300 -0.037 0.000 2.353 15 Y HA 0.588 5.136 4.550 -0.004 0.000 0.340 15 Y C 0.461 176.341 175.900 -0.034 0.000 0.972 15 Y CA -0.757 57.314 58.100 -0.047 0.000 1.157 15 Y CB 0.690 39.107 38.460 -0.072 0.000 1.157 15 Y HN 0.414 nan 8.280 nan 0.000 0.495 16 I N -0.735 119.885 120.570 0.083 0.000 3.580 16 I HA 1.015 5.182 4.170 -0.003 0.000 0.296 16 I C 0.075 176.223 176.117 0.051 0.000 1.146 16 I CA -1.683 59.658 61.300 0.069 0.000 1.051 16 I CB 1.725 39.769 38.000 0.073 0.000 1.364 16 I HN 0.531 nan 8.210 nan 0.000 0.482 17 G N 0.294 109.133 108.800 0.065 0.000 2.416 17 G HA2 0.310 4.268 3.960 -0.003 0.000 0.324 17 G HA3 0.310 4.268 3.960 -0.003 0.000 0.324 17 G C 0.127 175.082 174.900 0.091 0.000 1.194 17 G CA -0.317 44.817 45.100 0.058 0.000 0.922 17 G HN 0.888 nan 8.290 nan 0.000 0.467 18 E N 1.829 122.067 120.200 0.063 0.000 2.187 18 E HA -0.206 4.142 4.350 -0.003 0.000 0.199 18 E C 1.385 178.087 176.600 0.171 0.000 1.004 18 E CA 1.437 57.898 56.400 0.102 0.000 0.813 18 E CB 0.124 29.849 29.700 0.042 0.000 0.736 18 E HN 0.552 nan 8.360 nan 0.000 0.468 19 N N 0.977 119.746 118.700 0.116 0.000 2.353 19 N HA -0.033 4.705 4.740 -0.003 0.000 0.185 19 N C -0.489 175.083 175.510 0.103 0.000 1.098 19 N CA 0.240 53.352 53.050 0.103 0.000 0.872 19 N CB 0.139 38.672 38.487 0.075 0.000 0.970 19 N HN 0.132 nan 8.380 nan 0.000 0.467 20 D N 2.318 122.788 120.400 0.117 0.000 2.488 20 D HA 0.056 4.694 4.640 -0.003 0.000 0.238 20 D C 0.500 176.877 176.300 0.129 0.000 1.138 20 D CA 0.876 54.947 54.000 0.119 0.000 0.873 20 D CB 0.914 41.787 40.800 0.122 0.000 1.183 20 D HN 0.179 nan 8.370 nan 0.000 0.458 21 K N 1.369 121.849 120.400 0.133 0.000 2.400 21 K HA 0.609 4.927 4.320 -0.003 0.000 0.246 21 K C -0.687 176.062 176.600 0.248 0.000 0.995 21 K CA -1.153 55.216 56.287 0.137 0.000 0.840 21 K CB 2.751 35.295 32.500 0.074 0.000 1.293 21 K HN 0.461 nan 8.250 nan 0.000 0.445 22 W N 1.897 123.188 121.300 -0.015 0.000 3.036 22 W HA 0.116 4.773 4.660 -0.005 0.000 0.337 22 W C -0.894 175.614 176.519 -0.019 0.000 1.055 22 W CA -0.254 57.083 57.345 -0.014 0.000 1.248 22 W CB 1.106 30.557 29.460 -0.015 0.000 1.335 22 W HN 0.963 nan 8.180 nan 0.000 0.446 23 E N 3.035 122.913 120.200 -0.536 0.000 2.805 23 E HA -0.260 4.088 4.350 -0.003 0.000 0.266 23 E C 1.053 177.561 176.600 -0.154 0.000 1.092 23 E CA 1.452 57.618 56.400 -0.390 0.000 0.781 23 E CB -1.222 28.253 29.700 -0.375 0.000 1.379 23 E HN 1.018 nan 8.360 nan 0.000 0.433 24 G N -0.506 108.238 108.800 -0.093 0.000 2.218 24 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.216 24 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.216 24 G C 0.302 175.197 174.900 -0.009 0.000 0.994 24 G CA 0.230 45.304 45.100 -0.043 0.000 0.637 24 G HN 0.206 nan 8.290 nan 0.000 0.505 25 R N 0.534 121.044 120.500 0.018 0.000 2.782 25 R HA 0.534 4.872 4.340 -0.003 0.000 0.258 25 R C -2.789 173.521 176.300 0.016 0.000 1.055 25 R CA -2.042 54.065 56.100 0.011 0.000 1.065 25 R CB 1.035 31.341 30.300 0.010 0.000 1.172 25 R HN -0.003 nan 8.270 nan 0.000 0.510 26 P HA -0.021 nan 4.420 nan 0.000 0.271 26 P C 0.380 177.606 177.300 -0.122 0.000 1.233 26 P CA 0.009 63.031 63.100 -0.129 0.000 0.764 26 P CB 0.533 32.004 31.700 -0.382 0.000 0.825 27 L N 5.424 126.667 121.223 0.034 0.000 2.129 27 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 27 L C 1.902 178.786 176.870 0.023 0.000 1.087 27 L CA 2.022 56.898 54.840 0.061 0.000 0.757 27 L CB -1.276 40.848 42.059 0.109 0.000 0.896 27 L HN 0.461 nan 8.230 nan 0.000 0.434 28 Y N -1.878 118.427 120.300 0.007 0.000 2.286 28 Y HA 0.012 4.560 4.550 -0.004 0.000 0.293 28 Y C 2.213 178.105 175.900 -0.013 0.000 1.124 28 Y CA 0.972 59.064 58.100 -0.013 0.000 1.178 28 Y CB -0.888 37.566 38.460 -0.010 0.000 1.010 28 Y HN 0.025 nan 8.280 nan 0.000 0.536 29 K N 0.595 120.645 120.400 -0.583 0.000 2.097 29 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 29 K C 2.212 178.723 176.600 -0.147 0.000 1.050 29 K CA 1.321 57.390 56.287 -0.363 0.000 0.938 29 K CB -0.392 31.835 32.500 -0.454 0.000 0.718 29 K HN 0.341 nan 8.250 nan 0.000 0.442 30 V N 1.667 121.510 119.914 -0.119 0.000 2.358 30 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 30 V C 1.917 177.967 176.094 -0.073 0.000 1.047 30 V CA 1.396 63.662 62.300 -0.057 0.000 1.035 30 V CB -0.156 31.663 31.823 -0.007 0.000 0.658 30 V HN 0.246 nan 8.190 nan 0.000 0.452 31 I N -0.396 120.127 120.570 -0.079 0.000 2.142 31 I HA -0.206 3.962 4.170 -0.003 0.000 0.240 31 I C 2.447 178.541 176.117 -0.039 0.000 1.078 31 I CA 1.827 63.083 61.300 -0.073 0.000 1.343 31 I CB -0.483 37.489 38.000 -0.047 0.000 1.046 31 I HN 0.193 nan 8.210 nan 0.000 0.405 32 V N 0.666 120.574 119.914 -0.010 0.000 2.392 32 V HA -0.325 3.793 4.120 -0.003 0.000 0.249 32 V C 2.442 178.526 176.094 -0.016 0.000 1.059 32 V CA 2.055 64.354 62.300 -0.001 0.000 1.051 32 V CB -0.687 31.153 31.823 0.027 0.000 0.658 32 V HN 0.470 nan 8.190 nan 0.000 0.455 33 E N -0.074 120.111 120.200 -0.025 0.000 2.038 33 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 33 E C 2.362 178.948 176.600 -0.023 0.000 1.000 33 E CA 1.248 57.635 56.400 -0.022 0.000 0.803 33 E CB 0.019 29.706 29.700 -0.022 0.000 0.750 33 E HN 0.409 nan 8.360 nan 0.000 0.448 34 K N 0.576 120.956 120.400 -0.032 0.000 1.987 34 K HA -0.193 4.125 4.320 -0.003 0.000 0.216 34 K C 2.319 178.901 176.600 -0.031 0.000 1.051 34 K CA 1.252 57.518 56.287 -0.035 0.000 0.942 34 K CB -1.032 31.433 32.500 -0.059 0.000 0.722 34 K HN 0.258 nan 8.250 nan 0.000 0.444 35 L N 0.345 121.549 121.223 -0.033 0.000 2.089 35 L HA -0.215 4.123 4.340 -0.003 0.000 0.213 35 L C 2.732 179.588 176.870 -0.023 0.000 1.079 35 L CA 1.445 56.268 54.840 -0.028 0.000 0.758 35 L CB -0.405 41.639 42.059 -0.025 0.000 0.891 35 L HN 0.212 nan 8.230 nan 0.000 0.433 36 R N -0.150 120.338 120.500 -0.020 0.000 2.153 36 R HA -0.077 4.261 4.340 -0.003 0.000 0.218 36 R C 1.945 178.235 176.300 -0.017 0.000 1.072 36 R CA 0.790 56.879 56.100 -0.018 0.000 0.990 36 R CB 0.156 30.447 30.300 -0.015 0.000 0.889 36 R HN 0.431 nan 8.270 nan 0.000 0.452 37 E N -0.654 119.536 120.200 -0.016 0.000 2.400 37 E HA -0.023 4.325 4.350 -0.003 0.000 0.195 37 E C 1.296 177.887 176.600 -0.015 0.000 1.012 37 E CA 0.437 56.829 56.400 -0.014 0.000 0.875 37 E CB 0.314 30.008 29.700 -0.011 0.000 0.859 37 E HN 0.311 nan 8.360 nan 0.000 0.498 38 M N -0.375 119.214 119.600 -0.018 0.000 2.561 38 M HA 0.133 4.611 4.480 -0.003 0.000 0.238 38 M C 0.869 177.157 176.300 -0.020 0.000 1.131 38 M CA 0.370 55.658 55.300 -0.019 0.000 1.046 38 M CB 0.761 33.348 32.600 -0.023 0.000 1.532 38 M HN 0.205 nan 8.290 nan 0.000 0.497 39 G N 1.886 110.675 108.800 -0.020 0.000 2.198 39 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.257 39 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.257 39 G C -0.185 174.701 174.900 -0.025 0.000 1.042 39 G CA -0.386 44.701 45.100 -0.020 0.000 0.791 39 G HN 0.335 nan 8.290 nan 0.000 0.502 40 I N 0.572 121.126 120.570 -0.026 0.000 2.696 40 I HA 0.459 4.627 4.170 -0.003 0.000 0.284 40 I C 2.009 178.108 176.117 -0.030 0.000 1.129 40 I CA 0.728 62.009 61.300 -0.031 0.000 1.410 40 I CB 0.776 38.757 38.000 -0.031 0.000 1.399 40 I HN 0.352 nan 8.210 nan 0.000 0.579 41 A N 4.055 126.855 122.820 -0.035 0.000 1.915 41 A HA 0.124 4.441 4.320 -0.003 0.000 0.220 41 A C 1.173 178.744 177.584 -0.022 0.000 1.198 41 A CA 2.070 54.090 52.037 -0.028 0.000 0.647 41 A CB -0.954 18.027 19.000 -0.031 0.000 0.825 41 A HN 1.035 nan 8.150 nan 0.000 0.456 42 G N -4.282 104.505 108.800 -0.022 0.000 2.320 42 G HA2 0.656 4.614 3.960 -0.003 0.000 0.296 42 G HA3 0.656 4.614 3.960 -0.003 0.000 0.296 42 G C -1.149 173.739 174.900 -0.019 0.000 1.306 42 G CA -0.009 45.079 45.100 -0.020 0.000 0.836 42 G HN 1.602 nan 8.290 nan 0.000 0.517 43 A N -1.142 121.665 122.820 -0.022 0.000 2.604 43 A HA 0.911 5.229 4.320 -0.003 0.000 0.295 43 A C -0.785 176.772 177.584 -0.044 0.000 1.067 43 A CA -0.221 51.802 52.037 -0.022 0.000 0.683 43 A CB 1.743 20.733 19.000 -0.017 0.000 1.281 43 A HN 1.349 nan 8.150 nan 0.000 0.407 44 T N 1.052 115.572 114.554 -0.056 0.000 2.928 44 T HA 0.560 4.908 4.350 -0.003 0.000 0.296 44 T C -0.970 173.622 174.700 -0.180 0.000 1.000 44 T CA -0.329 61.676 62.100 -0.159 0.000 0.989 44 T CB 1.357 70.101 68.868 -0.207 0.000 1.005 44 T HN 0.714 nan 8.240 nan 0.000 0.442 45 V N 4.251 124.024 119.914 -0.235 0.000 2.435 45 V HA 0.574 4.692 4.120 -0.003 0.000 0.290 45 V C -1.122 174.806 176.094 -0.276 0.000 1.030 45 V CA -0.779 61.421 62.300 -0.166 0.000 0.881 45 V CB 0.889 32.647 31.823 -0.109 0.000 0.983 45 V HN 0.789 nan 8.190 nan 0.000 0.445 46 Y N 2.743 122.945 120.300 -0.163 0.000 2.549 46 Y HA 0.711 5.258 4.550 -0.004 0.000 0.339 46 Y C 0.244 176.033 175.900 -0.184 0.000 1.053 46 Y CA -1.087 56.923 58.100 -0.150 0.000 1.105 46 Y CB 1.650 40.028 38.460 -0.137 0.000 1.258 46 Y HN 0.464 nan 8.280 nan 0.000 0.478 47 R N 1.025 121.546 120.500 0.034 0.000 2.435 47 R HA 0.561 4.899 4.340 -0.003 0.000 0.308 47 R C -0.115 176.185 176.300 0.001 0.000 0.975 47 R CA -0.462 55.614 56.100 -0.042 0.000 0.867 47 R CB 0.858 31.111 30.300 -0.078 0.000 1.171 47 R HN 0.969 nan 8.270 nan 0.000 0.470 48 G N 2.615 111.406 108.800 -0.014 0.000 2.653 48 G HA2 0.176 4.134 3.960 -0.003 0.000 0.265 48 G HA3 0.176 4.134 3.960 -0.003 0.000 0.265 48 G C 0.996 175.917 174.900 0.034 0.000 1.237 48 G CA -0.531 44.573 45.100 0.006 0.000 0.946 48 G HN 0.751 nan 8.290 nan 0.000 0.522 49 I N -3.715 116.897 120.570 0.070 0.000 3.462 49 I HA 0.472 4.640 4.170 -0.003 0.000 0.290 49 I C 0.211 176.441 176.117 0.189 0.000 1.236 49 I CA 0.006 61.367 61.300 0.102 0.000 1.418 49 I CB 0.249 38.306 38.000 0.094 0.000 1.102 49 I HN 0.320 nan 8.210 nan 0.000 0.441 50 Y N 0.912 121.233 120.300 0.035 0.000 2.604 50 Y HA 0.692 5.239 4.550 -0.005 0.000 0.331 50 Y C -0.854 175.083 175.900 0.062 0.000 1.158 50 Y CA -0.717 57.416 58.100 0.056 0.000 1.056 50 Y CB 1.637 40.138 38.460 0.068 0.000 1.330 50 Y HN 0.089 nan 8.280 nan 0.000 0.457 51 G N 2.795 111.006 108.800 -0.982 0.000 2.673 51 G HA2 0.583 4.541 3.960 -0.003 0.000 0.292 51 G HA3 0.583 4.541 3.960 -0.003 0.000 0.292 51 G C -2.401 172.095 174.900 -0.674 0.000 1.450 51 G CA -0.544 44.141 45.100 -0.693 0.000 0.837 51 G HN 1.074 nan 8.290 nan 0.000 0.505 52 F N -0.308 119.390 119.950 -0.420 0.000 2.604 52 F HA 0.870 5.400 4.527 0.005 0.000 0.316 52 F C -0.063 175.669 175.800 -0.113 0.000 1.136 52 F CA -0.794 57.073 58.000 -0.222 0.000 0.989 52 F CB 1.577 40.513 39.000 -0.107 0.000 1.258 52 F HN 0.899 nan 8.300 nan 0.000 0.451 69 D N 1.574 122.014 120.400 0.067 0.000 2.383 69 D HA 0.349 4.987 4.640 -0.003 0.000 0.252 69 D C -0.510 175.812 176.300 0.037 0.000 1.166 69 D CA 0.079 54.108 54.000 0.050 0.000 0.879 69 D CB 0.380 41.204 40.800 0.041 0.000 1.164 69 D HN 0.301 nan 8.370 nan 0.000 0.462 70 L N 5.894 127.135 121.223 0.030 0.000 2.289 70 L HA 0.349 4.687 4.340 -0.003 0.000 0.285 70 L C -1.949 174.910 176.870 -0.019 0.000 1.049 70 L CA -1.894 52.952 54.840 0.010 0.000 0.804 70 L CB 1.671 43.737 42.059 0.011 0.000 1.195 70 L HN 0.229 nan 8.230 nan 0.000 0.428 71 P HA 0.126 nan 4.420 nan 0.000 0.268 71 P C -0.790 176.466 177.300 -0.073 0.000 1.204 71 P CA 0.128 63.201 63.100 -0.046 0.000 0.768 71 P CB 0.933 32.603 31.700 -0.049 0.000 0.842 72 I N 4.315 124.834 120.570 -0.085 0.000 2.436 72 I HA 0.327 4.495 4.170 -0.003 0.000 0.289 72 I C -0.167 175.857 176.117 -0.155 0.000 1.010 72 I CA -0.798 60.407 61.300 -0.158 0.000 1.098 72 I CB 1.814 39.675 38.000 -0.232 0.000 1.266 72 I HN 0.162 nan 8.210 nan 0.000 0.434 73 I N 7.096 127.557 120.570 -0.183 0.000 2.410 73 I HA 0.297 4.465 4.170 -0.003 0.000 0.286 73 I C -0.060 175.998 176.117 -0.098 0.000 1.009 73 I CA -0.528 60.602 61.300 -0.284 0.000 1.111 73 I CB 1.761 39.453 38.000 -0.513 0.000 1.262 73 I HN 0.091 nan 8.210 nan 0.000 0.443 74 V N 5.802 125.662 119.914 -0.091 0.000 2.407 74 V HA 0.415 4.533 4.120 -0.003 0.000 0.278 74 V C 0.116 176.199 176.094 -0.018 0.000 1.037 74 V CA -0.645 61.643 62.300 -0.019 0.000 0.900 74 V CB 1.468 33.291 31.823 -0.000 0.000 0.983 74 V HN 0.743 nan 8.190 nan 0.000 0.459 75 E N 3.850 124.073 120.200 0.038 0.000 2.183 75 E HA 0.709 5.057 4.350 -0.003 0.000 0.271 75 E C -1.831 174.784 176.600 0.024 0.000 0.919 75 E CA -0.519 55.908 56.400 0.045 0.000 0.781 75 E CB 2.156 31.948 29.700 0.154 0.000 1.140 75 E HN 0.464 nan 8.360 nan 0.000 0.402 76 V N 4.313 124.233 119.914 0.010 0.000 2.623 76 V HA 0.320 4.438 4.120 -0.003 0.000 0.304 76 V C -0.777 175.313 176.094 -0.007 0.000 1.054 76 V CA -0.849 61.449 62.300 -0.003 0.000 0.882 76 V CB 1.909 33.723 31.823 -0.016 0.000 1.002 76 V HN 0.530 nan 8.190 nan 0.000 0.424 77 V N 4.073 123.982 119.914 -0.008 0.000 2.409 77 V HA 0.758 4.876 4.120 -0.003 0.000 0.291 77 V C -0.498 175.573 176.094 -0.038 0.000 1.020 77 V CA -0.060 62.232 62.300 -0.013 0.000 0.848 77 V CB 1.636 33.465 31.823 0.011 0.000 0.990 77 V HN 0.993 nan 8.190 nan 0.000 0.430 78 D N 2.322 122.678 120.400 -0.074 0.000 2.809 78 D HA 0.278 4.916 4.640 -0.003 0.000 0.336 78 D C -0.546 175.640 176.300 -0.190 0.000 1.367 78 D CA -0.831 53.097 54.000 -0.120 0.000 0.815 78 D CB 1.649 42.392 40.800 -0.095 0.000 1.381 78 D HN 0.387 nan 8.370 nan 0.000 0.471 79 R N -0.218 120.134 120.500 -0.247 0.000 2.585 79 R HA 0.341 4.679 4.340 -0.003 0.000 0.275 79 R C 1.433 177.496 176.300 -0.395 0.000 1.018 79 R CA 0.685 56.583 56.100 -0.336 0.000 1.072 79 R CB 0.159 30.317 30.300 -0.236 0.000 0.953 79 R HN 0.441 nan 8.270 nan 0.000 0.419 80 G N 1.986 110.415 108.800 -0.618 0.000 2.527 80 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.219 80 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.219 80 G C 0.643 175.292 174.900 -0.418 0.000 1.117 80 G CA 0.487 45.289 45.100 -0.496 0.000 0.759 80 G HN 0.667 nan 8.290 nan 0.000 0.556 81 H N -0.348 118.681 119.070 -0.069 0.000 2.544 81 H HA 0.121 4.675 4.556 -0.003 0.000 0.269 81 H C 1.853 177.148 175.328 -0.055 0.000 0.970 81 H CA 0.728 56.740 56.048 -0.059 0.000 1.219 81 H CB 0.142 29.863 29.762 -0.067 0.000 1.421 81 H HN 0.262 nan 8.280 nan 0.000 0.555 82 N N 0.356 119.040 118.700 -0.027 0.000 2.368 82 N HA -0.005 4.733 4.740 -0.003 0.000 0.178 82 N C 1.787 177.271 175.510 -0.043 0.000 1.021 82 N CA 0.087 53.118 53.050 -0.031 0.000 0.875 82 N CB 0.021 38.476 38.487 -0.053 0.000 1.020 82 N HN 0.036 nan 8.380 nan 0.000 0.433 83 I N 1.522 122.050 120.570 -0.070 0.000 2.151 83 I HA -0.220 3.948 4.170 -0.003 0.000 0.243 83 I C 1.997 178.091 176.117 -0.039 0.000 1.080 83 I CA 1.384 62.648 61.300 -0.059 0.000 1.339 83 I CB -0.383 37.571 38.000 -0.077 0.000 1.039 83 I HN 0.081 nan 8.210 nan 0.000 0.409 84 E N 0.129 120.311 120.200 -0.029 0.000 2.106 84 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 84 E C 2.184 178.778 176.600 -0.010 0.000 0.984 84 E CA 0.915 57.309 56.400 -0.011 0.000 0.806 84 E CB -0.221 29.485 29.700 0.010 0.000 0.750 84 E HN 0.354 nan 8.360 nan 0.000 0.458 85 K N 0.010 120.405 120.400 -0.008 0.000 2.097 85 K HA -0.121 4.197 4.320 -0.003 0.000 0.206 85 K C 1.818 178.405 176.600 -0.022 0.000 1.049 85 K CA 1.191 57.472 56.287 -0.011 0.000 0.933 85 K CB 0.008 32.503 32.500 -0.008 0.000 0.717 85 K HN 0.014 nan 8.250 nan 0.000 0.442 86 V N 0.628 120.525 119.914 -0.028 0.000 2.453 86 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 86 V C 2.277 178.348 176.094 -0.039 0.000 1.048 86 V CA 1.295 63.574 62.300 -0.036 0.000 1.049 86 V CB 0.066 31.867 31.823 -0.036 0.000 0.672 86 V HN 0.161 nan 8.190 nan 0.000 0.457 87 V N 0.814 120.709 119.914 -0.031 0.000 2.255 87 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 87 V C 2.359 178.433 176.094 -0.033 0.000 1.051 87 V CA 2.261 64.543 62.300 -0.029 0.000 1.018 87 V CB -0.914 30.897 31.823 -0.020 0.000 0.641 87 V HN 0.587 nan 8.190 nan 0.000 0.445 88 N N 0.944 119.628 118.700 -0.027 0.000 2.018 88 N HA -0.172 4.566 4.740 -0.003 0.000 0.196 88 N C 1.922 177.410 175.510 -0.038 0.000 1.043 88 N CA 2.106 55.141 53.050 -0.025 0.000 0.856 88 N CB -0.885 37.592 38.487 -0.016 0.000 1.042 88 N HN 0.574 nan 8.380 nan 0.000 0.423 89 V N -0.917 118.970 119.914 -0.046 0.000 3.241 89 V HA -0.001 4.117 4.120 -0.003 0.000 0.269 89 V C 1.587 177.613 176.094 -0.113 0.000 1.151 89 V CA 1.276 63.537 62.300 -0.065 0.000 1.158 89 V CB -0.595 31.193 31.823 -0.059 0.000 0.764 89 V HN 0.231 nan 8.190 nan 0.000 0.508 90 I N -1.644 118.860 120.570 -0.109 0.000 4.312 90 I HA 0.147 4.315 4.170 -0.003 0.000 0.324 90 I C 2.302 178.341 176.117 -0.131 0.000 1.298 90 I CA 0.044 61.252 61.300 -0.153 0.000 1.231 90 I CB -0.153 37.776 38.000 -0.119 0.000 1.152 90 I HN 0.075 nan 8.210 nan 0.000 0.421 91 K N 1.855 122.208 120.400 -0.079 0.000 2.127 91 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 91 K C -0.462 176.108 176.600 -0.050 0.000 1.047 91 K CA 1.937 58.193 56.287 -0.051 0.000 0.927 91 K CB -0.684 31.799 32.500 -0.029 0.000 0.716 91 K HN 0.305 nan 8.250 nan 0.000 0.450 92 P HA -0.103 nan 4.420 nan 0.000 0.219 92 P C 1.162 178.422 177.300 -0.067 0.000 1.154 92 P CA 1.276 64.361 63.100 -0.025 0.000 0.826 92 P CB 0.008 31.712 31.700 0.006 0.000 0.795 93 M N -0.482 118.937 119.600 -0.302 0.000 2.296 93 M HA -0.018 4.460 4.480 -0.003 0.000 0.265 93 M C 1.150 177.321 176.300 -0.215 0.000 1.064 93 M CA 1.230 56.144 55.300 -0.644 0.000 1.109 93 M CB -0.555 31.442 32.600 -1.005 0.000 1.396 93 M HN -0.175 nan 8.290 nan 0.000 0.430 94 I N 1.414 121.917 120.570 -0.113 0.000 2.206 94 I HA 0.022 4.190 4.170 -0.003 0.000 0.292 94 I C 0.865 176.997 176.117 0.025 0.000 1.156 94 I CA -0.164 61.121 61.300 -0.025 0.000 1.356 94 I CB 0.043 38.027 38.000 -0.027 0.000 1.494 94 I HN 0.211 nan 8.210 nan 0.000 0.601 95 K N 1.817 122.260 120.400 0.072 0.000 2.103 95 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 95 K C 0.423 177.054 176.600 0.052 0.000 1.048 95 K CA 1.117 57.451 56.287 0.078 0.000 0.930 95 K CB 0.052 32.617 32.500 0.107 0.000 0.716 95 K HN 0.468 nan 8.250 nan 0.000 0.444 96 D N -1.572 118.857 120.400 0.048 0.000 2.931 96 D HA 0.344 4.982 4.640 -0.003 0.000 0.215 96 D C -0.544 175.776 176.300 0.032 0.000 1.297 96 D CA 0.227 54.248 54.000 0.034 0.000 0.892 96 D CB 1.927 42.749 40.800 0.037 0.000 1.642 96 D HN 0.196 nan 8.370 nan 0.000 0.560 97 G N 1.664 110.475 108.800 0.018 0.000 2.564 97 G HA2 0.373 4.331 3.960 -0.003 0.000 0.139 97 G HA3 0.373 4.331 3.960 -0.003 0.000 0.139 97 G C -1.562 173.334 174.900 -0.006 0.000 1.147 97 G CA -0.112 45.000 45.100 0.020 0.000 1.031 97 G HN 0.551 nan 8.290 nan 0.000 0.482 98 M N 0.115 119.725 119.600 0.015 0.000 2.426 98 M HA 0.689 5.167 4.480 -0.003 0.000 0.289 98 M C -2.184 174.145 176.300 0.049 0.000 1.168 98 M CA -0.706 54.575 55.300 -0.033 0.000 0.933 98 M CB 1.996 34.483 32.600 -0.189 0.000 1.750 98 M HN 0.519 nan 8.290 nan 0.000 0.494 99 I N 2.582 123.163 120.570 0.017 0.000 2.545 99 I HA 0.603 4.771 4.170 -0.003 0.000 0.292 99 I C -0.759 175.373 176.117 0.026 0.000 1.040 99 I CA -0.487 60.848 61.300 0.057 0.000 1.068 99 I CB 2.679 40.694 38.000 0.025 0.000 1.251 99 I HN 0.676 nan 8.210 nan 0.000 0.424 100 T N 4.602 119.199 114.554 0.071 0.000 2.896 100 T HA 0.665 5.013 4.350 -0.003 0.000 0.297 100 T C -1.313 173.410 174.700 0.040 0.000 1.108 100 T CA -0.613 61.509 62.100 0.037 0.000 1.004 100 T CB 2.707 71.599 68.868 0.039 0.000 1.159 100 T HN 0.320 nan 8.240 nan 0.000 0.499 101 V N 2.094 122.018 119.914 0.016 0.000 3.000 101 V HA 0.779 4.897 4.120 -0.003 0.000 0.300 101 V C -1.999 174.098 176.094 0.004 0.000 1.251 101 V CA -0.514 61.791 62.300 0.009 0.000 0.972 101 V CB 1.889 33.710 31.823 -0.004 0.000 1.065 101 V HN 1.042 nan 8.190 nan 0.000 0.431 102 E N 5.396 125.599 120.200 0.005 0.000 2.401 102 E HA 0.551 4.899 4.350 -0.003 0.000 0.280 102 E C -3.303 173.302 176.600 0.008 0.000 1.039 102 E CA -1.964 54.440 56.400 0.006 0.000 0.814 102 E CB 1.868 31.574 29.700 0.009 0.000 1.275 102 E HN 0.390 nan 8.360 nan 0.000 0.448 103 P HA 0.266 nan 4.420 nan 0.000 0.269 103 P C -0.588 176.732 177.300 0.033 0.000 1.215 103 P CA 0.284 63.400 63.100 0.025 0.000 0.780 103 P CB 0.660 32.384 31.700 0.040 0.000 0.898 104 T N 1.084 115.665 114.554 0.044 0.000 2.886 104 T HA 0.506 4.854 4.350 -0.003 0.000 0.330 104 T C -1.559 173.189 174.700 0.081 0.000 1.488 104 T CA -0.572 61.562 62.100 0.055 0.000 1.054 104 T CB 0.397 69.291 68.868 0.044 0.000 1.348 104 T HN 0.104 nan 8.240 nan 0.000 0.489 105 I N 3.222 123.849 120.570 0.096 0.000 2.354 105 I HA 0.463 4.631 4.170 -0.003 0.000 0.292 105 I C -0.139 176.051 176.117 0.122 0.000 0.989 105 I CA -1.063 60.316 61.300 0.132 0.000 1.188 105 I CB 1.942 40.026 38.000 0.140 0.000 1.342 105 I HN 0.301 nan 8.210 nan 0.000 0.457 106 V N 7.514 127.512 119.914 0.141 0.000 2.368 106 V HA 0.156 4.273 4.120 -0.003 0.000 0.266 106 V C 1.002 177.179 176.094 0.138 0.000 1.045 106 V CA -0.136 62.244 62.300 0.134 0.000 0.899 106 V CB 1.080 32.997 31.823 0.157 0.000 1.006 106 V HN 0.681 nan 8.190 nan 0.000 0.470 107 L N 3.757 125.071 121.223 0.152 0.000 2.375 107 L HA 0.250 4.588 4.340 -0.003 0.000 0.215 107 L C 0.334 177.400 176.870 0.327 0.000 1.108 107 L CA 0.870 55.819 54.840 0.183 0.000 0.830 107 L CB 0.154 42.293 42.059 0.132 0.000 0.959 107 L HN 0.551 nan 8.230 nan 0.000 0.457 108 W N -3.150 118.153 121.300 0.005 0.000 2.982 108 W HA 0.368 5.026 4.660 -0.004 0.000 0.344 108 W C -0.267 176.250 176.519 -0.002 0.000 1.215 108 W CA -0.576 56.766 57.345 -0.006 0.000 1.182 108 W CB 1.160 30.619 29.460 -0.000 0.000 1.437 108 W HN -0.582 nan 8.180 nan 0.000 0.570 109 V N 1.140 120.849 119.914 -0.342 0.000 3.245 109 V HA 0.372 4.490 4.120 -0.003 0.000 0.246 109 V C 0.614 176.410 176.094 -0.497 0.000 1.487 109 V CA 0.604 62.725 62.300 -0.298 0.000 1.154 109 V CB 0.662 32.324 31.823 -0.268 0.000 0.971 109 V HN 1.398 nan 8.190 nan 0.000 0.443 110 G N 0.991 109.015 108.800 -1.294 0.000 2.623 110 G HA2 -0.211 3.746 3.960 -0.003 0.000 0.281 110 G HA3 -0.211 3.746 3.960 -0.003 0.000 0.281 110 G C 0.354 174.934 174.900 -0.533 0.000 1.087 110 G CA 0.692 45.063 45.100 -1.215 0.000 1.244 110 G HN 0.343 nan 8.290 nan 0.000 0.544 111 T N -0.264 113.983 114.554 -0.512 0.000 3.019 111 T HA 0.290 4.638 4.350 -0.003 0.000 0.247 111 T C 0.865 175.465 174.700 -0.167 0.000 0.992 111 T CA 1.589 63.533 62.100 -0.260 0.000 1.036 111 T CB 0.162 68.888 68.868 -0.237 0.000 1.063 111 T HN 0.588 nan 8.240 nan 0.000 0.476 112 Q N 1.665 121.360 119.800 -0.175 0.000 2.292 112 Q HA 0.412 4.750 4.340 -0.003 0.000 0.270 112 Q C -1.424 174.626 176.000 0.084 0.000 1.024 112 Q CA -0.411 55.369 55.803 -0.038 0.000 0.768 112 Q CB 2.632 31.354 28.738 -0.026 0.000 1.250 112 Q HN 0.296 nan 8.270 nan 0.000 0.447 113 E N 2.618 122.893 120.200 0.126 0.000 2.227 113 E HA 0.291 4.639 4.350 -0.003 0.000 0.282 113 E C -0.704 175.975 176.600 0.132 0.000 1.015 113 E CA 0.012 56.532 56.400 0.200 0.000 0.823 113 E CB 1.135 30.930 29.700 0.159 0.000 1.081 113 E HN 0.540 nan 8.360 nan 0.000 0.396 114 E N 0.000 120.282 120.200 0.137 0.000 2.725 114 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 114 E CA 0.000 56.449 56.400 0.081 0.000 0.976 114 E CB 0.000 29.744 29.700 0.073 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440