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 1hwu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQVTAIIKP FKLDEVRESL AEVGVTGLTV TEVKGFXXXX XXTELYRGAE DATA SEQUENCE YVVDFLPKVK IEVVVDDKVV EQAVDAIIKA ARTGKIGDGK IFVQEVEQVI DATA SEQUENCE RIRTGET 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 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.413 122.816 120.400 0.005 0.000 2.316 2 K HA 0.518 4.838 4.320 0.000 0.000 0.251 2 K C -1.284 175.319 176.600 0.004 0.000 0.934 2 K CA -0.770 55.523 56.287 0.009 0.000 0.802 2 K CB 2.468 34.973 32.500 0.008 0.000 1.171 2 K HN 0.797 nan 8.250 nan 0.000 0.426 3 Q N 2.090 121.898 119.800 0.013 0.000 2.331 3 Q HA 0.302 4.643 4.340 0.000 0.000 0.257 3 Q C -1.130 174.861 176.000 -0.015 0.000 0.957 3 Q CA -0.550 55.254 55.803 0.002 0.000 0.923 3 Q CB 1.179 29.929 28.738 0.020 0.000 1.212 3 Q HN 0.286 nan 8.270 nan 0.000 0.443 4 V N 4.107 123.989 119.914 -0.053 0.000 2.427 4 V HA 0.435 4.555 4.120 0.000 0.000 0.286 4 V C -0.205 175.774 176.094 -0.192 0.000 1.034 4 V CA -0.330 61.909 62.300 -0.102 0.000 0.893 4 V CB 1.850 33.624 31.823 -0.082 0.000 0.982 4 V HN 0.862 nan 8.190 nan 0.000 0.452 5 T N 4.232 118.555 114.554 -0.385 0.000 2.848 5 T HA 0.766 5.116 4.350 0.000 0.000 0.285 5 T C -0.353 173.994 174.700 -0.589 0.000 0.995 5 T CA -0.322 61.447 62.100 -0.552 0.000 0.970 5 T CB 1.647 69.932 68.868 -0.972 0.000 0.976 5 T HN 0.922 nan 8.240 nan 0.000 0.441 6 A N 3.399 126.012 122.820 -0.345 0.000 2.401 6 A HA 0.858 5.178 4.320 0.000 0.000 0.310 6 A C -1.104 176.372 177.584 -0.180 0.000 1.075 6 A CA -0.750 51.136 52.037 -0.251 0.000 0.746 6 A CB 1.020 19.923 19.000 -0.160 0.000 1.277 6 A HN 0.708 nan 8.150 nan 0.000 0.425 7 I N 3.428 123.925 120.570 -0.121 0.000 2.382 7 I HA 0.477 4.647 4.170 0.000 0.000 0.286 7 I C -0.263 175.807 176.117 -0.078 0.000 1.002 7 I CA -0.114 61.141 61.300 -0.076 0.000 1.135 7 I CB 0.683 38.672 38.000 -0.017 0.000 1.288 7 I HN 0.757 nan 8.210 nan 0.000 0.448 8 I N 2.258 122.765 120.570 -0.104 0.000 3.174 8 I HA 0.582 4.752 4.170 0.000 0.000 0.313 8 I C -0.391 175.613 176.117 -0.188 0.000 1.155 8 I CA -1.249 59.971 61.300 -0.133 0.000 0.977 8 I CB 2.184 40.101 38.000 -0.138 0.000 1.248 8 I HN 0.283 nan 8.210 nan 0.000 0.453 9 K N 2.362 122.592 120.400 -0.283 0.000 2.326 9 K HA 0.257 4.577 4.320 0.000 0.000 0.275 9 K C -1.926 174.366 176.600 -0.514 0.000 1.018 9 K CA -1.114 54.901 56.287 -0.454 0.000 0.962 9 K CB 0.744 32.812 32.500 -0.721 0.000 0.953 9 K HN 0.392 nan 8.250 nan 0.000 0.475 10 P HA -0.159 nan 4.420 nan 0.000 0.220 10 P C 0.514 177.728 177.300 -0.143 0.000 1.148 10 P CA 1.074 64.059 63.100 -0.193 0.000 0.803 10 P CB 0.052 31.710 31.700 -0.071 0.000 0.782 11 F N -2.190 117.756 119.950 -0.008 0.000 2.811 11 F HA 0.267 4.794 4.527 -0.000 0.000 0.301 11 F C 1.242 177.038 175.800 -0.008 0.000 1.151 11 F CA 0.230 58.226 58.000 -0.007 0.000 1.412 11 F CB -0.795 38.203 39.000 -0.003 0.000 1.113 11 F HN -0.264 nan 8.300 nan 0.000 0.579 12 K N 0.594 120.884 120.400 -0.183 0.000 2.374 12 K HA 0.159 4.479 4.320 0.000 0.000 0.196 12 K C 1.740 178.317 176.600 -0.038 0.000 1.023 12 K CA 0.108 56.362 56.287 -0.054 0.000 1.103 12 K CB 0.040 32.453 32.500 -0.146 0.000 0.848 12 K HN 0.354 nan 8.250 nan 0.000 0.528 13 L N 2.095 123.290 121.223 -0.047 0.000 2.042 13 L HA -0.190 4.150 4.340 0.000 0.000 0.210 13 L C 1.420 178.283 176.870 -0.011 0.000 1.076 13 L CA 2.029 56.847 54.840 -0.036 0.000 0.749 13 L CB -0.330 41.707 42.059 -0.037 0.000 0.893 13 L HN 0.062 nan 8.230 nan 0.000 0.432 14 D N -0.585 119.821 120.400 0.010 0.000 2.117 14 D HA -0.226 4.414 4.640 0.000 0.000 0.198 14 D C 2.045 178.352 176.300 0.010 0.000 0.982 14 D CA 1.481 55.488 54.000 0.012 0.000 0.828 14 D CB 0.018 40.832 40.800 0.022 0.000 0.967 14 D HN 0.603 nan 8.370 nan 0.000 0.464 15 E N 0.516 120.728 120.200 0.020 0.000 2.106 15 E HA -0.122 4.228 4.350 0.000 0.000 0.192 15 E C 2.063 178.665 176.600 0.003 0.000 0.984 15 E CA 0.595 57.006 56.400 0.018 0.000 0.806 15 E CB 0.211 29.932 29.700 0.035 0.000 0.750 15 E HN -0.030 nan 8.360 nan 0.000 0.458 16 V N 1.002 120.911 119.914 -0.009 0.000 2.358 16 V HA -0.221 3.899 4.120 0.000 0.000 0.246 16 V C 2.577 178.659 176.094 -0.019 0.000 1.047 16 V CA 2.061 64.348 62.300 -0.021 0.000 1.035 16 V CB -0.541 31.258 31.823 -0.039 0.000 0.658 16 V HN 0.276 nan 8.190 nan 0.000 0.452 17 R N -0.315 120.175 120.500 -0.018 0.000 2.096 17 R HA -0.169 4.172 4.340 0.000 0.000 0.235 17 R C 2.416 178.709 176.300 -0.011 0.000 1.127 17 R CA 1.458 57.548 56.100 -0.017 0.000 0.968 17 R CB -0.200 30.091 30.300 -0.014 0.000 0.861 17 R HN 0.454 nan 8.270 nan 0.000 0.440 18 E N 0.037 120.233 120.200 -0.006 0.000 2.085 18 E HA -0.180 4.171 4.350 0.000 0.000 0.194 18 E C 1.823 178.420 176.600 -0.005 0.000 0.994 18 E CA 1.353 57.751 56.400 -0.003 0.000 0.801 18 E CB -0.174 29.527 29.700 0.002 0.000 0.743 18 E HN 0.217 nan 8.360 nan 0.000 0.453 19 S N -0.043 115.653 115.700 -0.006 0.000 2.382 19 S HA -0.128 4.342 4.470 0.000 0.000 0.228 19 S C 1.873 176.467 174.600 -0.010 0.000 1.027 19 S CA 0.623 58.819 58.200 -0.007 0.000 0.991 19 S CB -0.048 63.147 63.200 -0.007 0.000 0.823 19 S HN 0.107 nan 8.310 nan 0.000 0.469 20 L N 1.558 122.773 121.223 -0.014 0.000 2.072 20 L HA 0.191 4.531 4.340 0.000 0.000 0.205 20 L C 2.727 179.589 176.870 -0.013 0.000 1.079 20 L CA 1.747 56.577 54.840 -0.016 0.000 0.752 20 L CB -1.718 40.328 42.059 -0.022 0.000 0.906 20 L HN 0.357 nan 8.230 nan 0.000 0.436 21 A N -0.711 122.102 122.820 -0.011 0.000 1.908 21 A HA -0.244 4.076 4.320 0.000 0.000 0.218 21 A C 2.151 179.731 177.584 -0.007 0.000 1.181 21 A CA 1.761 53.793 52.037 -0.009 0.000 0.627 21 A CB -0.525 18.470 19.000 -0.007 0.000 0.818 21 A HN 0.535 nan 8.150 nan 0.000 0.445 22 E N -0.470 119.727 120.200 -0.006 0.000 2.209 22 E HA -0.120 4.230 4.350 0.000 0.000 0.196 22 E C 1.516 178.113 176.600 -0.005 0.000 0.993 22 E CA 1.422 57.819 56.400 -0.005 0.000 0.819 22 E CB -0.244 29.453 29.700 -0.004 0.000 0.745 22 E HN 0.680 nan 8.360 nan 0.000 0.477 23 V N -3.220 116.689 119.914 -0.007 0.000 3.342 23 V HA 0.464 4.584 4.120 0.000 0.000 0.322 23 V C 1.029 177.119 176.094 -0.008 0.000 1.370 23 V CA 0.364 62.660 62.300 -0.007 0.000 1.170 23 V CB -0.091 31.727 31.823 -0.008 0.000 1.101 23 V HN 0.259 nan 8.190 nan 0.000 0.442 24 G N 0.087 108.883 108.800 -0.008 0.000 2.179 24 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 24 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 24 G C 0.056 174.950 174.900 -0.010 0.000 0.977 24 G CA 0.071 45.166 45.100 -0.008 0.000 0.641 24 G HN 0.934 nan 8.290 nan 0.000 0.533 25 V N 1.837 121.744 119.914 -0.012 0.000 2.364 25 V HA 0.597 4.717 4.120 0.000 0.000 0.272 25 V C 1.273 177.358 176.094 -0.015 0.000 1.036 25 V CA 0.817 63.108 62.300 -0.015 0.000 0.880 25 V CB 1.146 32.959 31.823 -0.018 0.000 0.991 25 V HN 0.691 nan 8.190 nan 0.000 0.460 26 T N 0.393 114.938 114.554 -0.014 0.000 2.954 26 T HA 0.172 4.523 4.350 0.000 0.000 0.252 26 T C 1.068 175.759 174.700 -0.015 0.000 0.983 26 T CA 0.566 62.658 62.100 -0.014 0.000 0.941 26 T CB 0.389 69.251 68.868 -0.011 0.000 1.141 26 T HN 0.676 nan 8.240 nan 0.000 0.500 27 G N 2.984 111.775 108.800 -0.015 0.000 2.770 27 G HA2 0.533 4.493 3.960 0.000 0.000 0.307 27 G HA3 0.533 4.493 3.960 0.000 0.000 0.307 27 G C -0.586 174.302 174.900 -0.020 0.000 0.863 27 G CA -0.410 44.681 45.100 -0.016 0.000 1.595 27 G HN 0.247 nan 8.290 nan 0.000 0.496 28 L N 1.367 122.577 121.223 -0.023 0.000 2.357 28 L HA 0.506 4.847 4.340 0.000 0.000 0.273 28 L C 0.758 177.612 176.870 -0.027 0.000 1.080 28 L CA -0.242 54.581 54.840 -0.029 0.000 0.803 28 L CB 1.633 43.673 42.059 -0.032 0.000 1.174 28 L HN 0.164 nan 8.230 nan 0.000 0.443 29 T N 2.063 116.598 114.554 -0.032 0.000 2.770 29 T HA 0.618 4.968 4.350 0.000 0.000 0.283 29 T C -0.457 174.220 174.700 -0.037 0.000 0.988 29 T CA -0.411 61.671 62.100 -0.030 0.000 0.957 29 T CB 1.336 70.189 68.868 -0.026 0.000 0.930 29 T HN 0.215 nan 8.240 nan 0.000 0.443 30 V N 3.989 123.883 119.914 -0.034 0.000 2.448 30 V HA 0.568 4.688 4.120 0.000 0.000 0.295 30 V C 0.084 176.156 176.094 -0.037 0.000 1.025 30 V CA -0.623 61.654 62.300 -0.039 0.000 0.859 30 V CB 1.868 33.670 31.823 -0.036 0.000 0.988 30 V HN 0.962 nan 8.190 nan 0.000 0.431 31 T N 4.094 118.622 114.554 -0.043 0.000 2.824 31 T HA 0.395 4.745 4.350 0.000 0.000 0.282 31 T C -0.600 174.069 174.700 -0.052 0.000 0.993 31 T CA -0.684 61.391 62.100 -0.042 0.000 0.967 31 T CB 1.446 70.291 68.868 -0.038 0.000 0.960 31 T HN 0.631 nan 8.240 nan 0.000 0.441 32 E N 2.814 122.982 120.200 -0.053 0.000 2.223 32 E HA 0.433 4.783 4.350 0.000 0.000 0.282 32 E C 0.264 176.811 176.600 -0.088 0.000 1.046 32 E CA -0.357 56.004 56.400 -0.066 0.000 0.857 32 E CB 1.180 30.846 29.700 -0.057 0.000 1.055 32 E HN 0.507 nan 8.360 nan 0.000 0.409 33 V N -0.216 119.635 119.914 -0.105 0.000 3.156 33 V HA 0.678 4.798 4.120 0.000 0.000 0.311 33 V C -0.526 175.457 176.094 -0.185 0.000 1.208 33 V CA -1.149 61.069 62.300 -0.136 0.000 1.063 33 V CB 2.078 33.842 31.823 -0.099 0.000 1.098 33 V HN 0.487 nan 8.190 nan 0.000 0.452 34 K N -0.208 120.038 120.400 -0.258 0.000 2.426 34 K HA 0.799 5.119 4.320 0.000 0.000 0.251 34 K C -0.293 176.127 176.600 -0.299 0.000 0.941 34 K CA -0.175 55.914 56.287 -0.330 0.000 0.808 34 K CB 2.448 34.540 32.500 -0.680 0.000 1.265 34 K HN 1.187 nan 8.250 nan 0.000 0.432 35 G N 0.821 109.483 108.800 -0.230 0.000 3.013 35 G HA2 0.712 4.672 3.960 0.000 0.000 0.278 35 G HA3 0.712 4.672 3.960 0.000 0.000 0.278 35 G C -1.291 173.448 174.900 -0.268 0.000 1.353 35 G CA -0.523 44.469 45.100 -0.181 0.000 1.043 35 G HN 0.321 nan 8.290 nan 0.000 0.523 44 E N 3.113 123.407 120.200 0.157 0.000 2.336 44 E HA 0.702 5.052 4.350 0.000 0.000 0.267 44 E C -1.161 175.583 176.600 0.240 0.000 0.906 44 E CA -0.909 55.603 56.400 0.186 0.000 0.781 44 E CB 1.532 31.363 29.700 0.218 0.000 1.261 44 E HN 0.499 nan 8.360 nan 0.000 0.436 45 L N 3.087 124.440 121.223 0.217 0.000 2.325 45 L HA 0.417 4.758 4.340 0.000 0.000 0.279 45 L C -1.068 176.000 176.870 0.330 0.000 1.054 45 L CA -0.865 54.120 54.840 0.241 0.000 0.804 45 L CB 0.999 43.142 42.059 0.141 0.000 1.200 45 L HN 0.577 nan 8.230 nan 0.000 0.436 46 Y N 3.147 123.592 120.300 0.241 0.000 2.315 46 Y HA 0.320 4.870 4.550 0.001 0.000 0.324 46 Y C 0.049 176.045 175.900 0.160 0.000 1.062 46 Y CA -1.123 57.063 58.100 0.142 0.000 1.159 46 Y CB 0.770 39.227 38.460 -0.004 0.000 1.145 46 Y HN 0.583 nan 8.280 nan 0.000 0.442 47 R N 4.273 124.529 120.500 -0.407 0.000 3.416 47 R HA -0.236 4.104 4.340 0.000 0.000 0.263 47 R C 1.014 177.270 176.300 -0.073 0.000 1.053 47 R CA 1.229 57.144 56.100 -0.309 0.000 0.705 47 R CB -1.674 28.348 30.300 -0.464 0.000 1.124 47 R HN 1.479 nan 8.270 nan 0.000 0.444 48 G N -2.362 106.436 108.800 -0.003 0.000 2.195 48 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 48 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 48 G C 0.113 175.048 174.900 0.059 0.000 0.984 48 G CA 0.154 45.270 45.100 0.027 0.000 0.633 48 G HN 0.908 nan 8.290 nan 0.000 0.525 49 A N -0.056 122.840 122.820 0.126 0.000 2.340 49 A HA 0.784 5.105 4.320 0.000 0.000 0.331 49 A C -0.015 177.611 177.584 0.070 0.000 1.140 49 A CA -0.323 51.750 52.037 0.060 0.000 0.801 49 A CB 0.959 19.965 19.000 0.009 0.000 1.234 49 A HN 0.356 nan 8.150 nan 0.000 0.469 50 E N 0.085 120.239 120.200 -0.078 0.000 2.331 50 E HA 0.431 4.781 4.350 0.000 0.000 0.272 50 E C -1.636 174.821 176.600 -0.237 0.000 1.036 50 E CA 0.400 56.780 56.400 -0.033 0.000 0.864 50 E CB 0.831 30.504 29.700 -0.045 0.000 1.035 50 E HN 0.560 nan 8.360 nan 0.000 0.408 51 Y N 0.149 120.494 120.300 0.074 0.000 2.492 51 Y HA 0.283 4.834 4.550 0.000 0.000 0.346 51 Y C -0.433 175.485 175.900 0.030 0.000 0.997 51 Y CA -0.974 57.159 58.100 0.055 0.000 1.025 51 Y CB 1.540 40.042 38.460 0.069 0.000 1.263 51 Y HN 0.202 nan 8.280 nan 0.000 0.454 52 V N 4.819 124.819 119.914 0.144 0.000 2.432 52 V HA 0.646 4.766 4.120 0.000 0.000 0.275 52 V C -0.217 175.895 176.094 0.031 0.000 1.043 52 V CA -0.458 61.884 62.300 0.070 0.000 0.925 52 V CB 0.812 32.653 31.823 0.031 0.000 0.985 52 V HN 0.621 nan 8.190 nan 0.000 0.466 53 V N 1.649 121.545 119.914 -0.030 0.000 3.182 53 V HA 0.759 4.879 4.120 0.000 0.000 0.308 53 V C -0.846 175.131 176.094 -0.194 0.000 1.240 53 V CA -0.796 61.383 62.300 -0.201 0.000 1.063 53 V CB 2.613 34.179 31.823 -0.428 0.000 1.076 53 V HN 0.730 nan 8.190 nan 0.000 0.446 54 D N -0.580 119.645 120.400 -0.291 0.000 2.895 54 D HA 0.272 4.912 4.640 0.000 0.000 0.350 54 D C -0.343 175.924 176.300 -0.056 0.000 1.389 54 D CA -0.288 53.652 54.000 -0.100 0.000 0.812 54 D CB -0.249 40.544 40.800 -0.013 0.000 1.164 54 D HN 0.315 nan 8.370 nan 0.000 0.455 55 F N 0.802 120.752 119.950 -0.001 0.000 2.545 55 F HA 0.290 4.817 4.527 -0.000 0.000 0.348 55 F C 1.005 176.759 175.800 -0.076 0.000 1.163 55 F CA -0.307 57.612 58.000 -0.135 0.000 1.331 55 F CB 0.533 39.435 39.000 -0.164 0.000 1.138 55 F HN -0.067 nan 8.300 nan 0.000 0.602 56 L N 4.148 125.440 121.223 0.115 0.000 2.365 56 L HA 0.467 4.808 4.340 0.000 0.000 0.273 56 L C -2.449 174.419 176.870 -0.003 0.000 1.000 56 L CA -2.215 52.660 54.840 0.058 0.000 0.819 56 L CB 2.005 44.091 42.059 0.045 0.000 1.284 56 L HN 0.335 nan 8.230 nan 0.000 0.418 57 P HA 0.331 nan 4.420 nan 0.000 0.279 57 P C -1.156 176.107 177.300 -0.063 0.000 1.239 57 P CA -0.427 62.643 63.100 -0.049 0.000 0.789 57 P CB 1.253 32.940 31.700 -0.021 0.000 0.933 58 K N 0.961 121.309 120.400 -0.087 0.000 2.399 58 K HA 0.667 4.988 4.320 0.000 0.000 0.260 58 K C -1.094 175.449 176.600 -0.094 0.000 1.049 58 K CA -1.057 55.173 56.287 -0.095 0.000 0.890 58 K CB 1.771 34.220 32.500 -0.085 0.000 1.430 58 K HN 0.117 nan 8.250 nan 0.000 0.459 59 V N 1.276 121.130 119.914 -0.100 0.000 2.588 59 V HA 0.310 4.430 4.120 0.000 0.000 0.304 59 V C -0.539 175.504 176.094 -0.085 0.000 1.042 59 V CA -0.879 61.369 62.300 -0.087 0.000 0.877 59 V CB 2.052 33.821 31.823 -0.091 0.000 0.996 59 V HN 0.606 nan 8.190 nan 0.000 0.425 60 K N 5.213 125.569 120.400 -0.074 0.000 2.183 60 K HA 0.646 4.966 4.320 0.000 0.000 0.274 60 K C -1.196 175.356 176.600 -0.080 0.000 1.009 60 K CA -0.478 55.763 56.287 -0.077 0.000 0.888 60 K CB 1.113 33.579 32.500 -0.057 0.000 1.078 60 K HN 0.611 nan 8.250 nan 0.000 0.459 61 I N 3.690 124.201 120.570 -0.099 0.000 2.378 61 I HA 0.229 4.399 4.170 0.000 0.000 0.291 61 I C -0.548 175.505 176.117 -0.106 0.000 0.992 61 I CA -0.570 60.676 61.300 -0.091 0.000 1.154 61 I CB 1.861 39.806 38.000 -0.092 0.000 1.315 61 I HN 0.646 nan 8.210 nan 0.000 0.448 62 E N 5.511 125.663 120.200 -0.080 0.000 2.248 62 E HA 0.621 4.972 4.350 0.000 0.000 0.267 62 E C -1.349 175.215 176.600 -0.061 0.000 0.877 62 E CA -0.757 55.594 56.400 -0.083 0.000 0.759 62 E CB 3.048 32.713 29.700 -0.059 0.000 1.182 62 E HN 0.385 nan 8.360 nan 0.000 0.418 63 V N -0.536 119.341 119.914 -0.061 0.000 2.760 63 V HA 0.628 4.748 4.120 0.000 0.000 0.309 63 V C -0.877 175.196 176.094 -0.035 0.000 1.077 63 V CA -0.842 61.432 62.300 -0.043 0.000 0.910 63 V CB 1.770 33.568 31.823 -0.041 0.000 1.008 63 V HN 0.398 nan 8.190 nan 0.000 0.424 64 V N 5.508 125.408 119.914 -0.023 0.000 2.347 64 V HA 0.736 4.857 4.120 0.000 0.000 0.280 64 V C 0.202 176.288 176.094 -0.013 0.000 1.021 64 V CA 0.149 62.440 62.300 -0.015 0.000 0.847 64 V CB 1.398 33.216 31.823 -0.009 0.000 0.990 64 V HN 1.150 nan 8.190 nan 0.000 0.444 65 V N 1.331 121.238 119.914 -0.011 0.000 3.158 65 V HA 0.642 4.762 4.120 0.000 0.000 0.311 65 V C -0.208 175.883 176.094 -0.005 0.000 1.181 65 V CA -1.037 61.257 62.300 -0.010 0.000 1.054 65 V CB 2.024 33.839 31.823 -0.012 0.000 1.085 65 V HN 0.663 nan 8.190 nan 0.000 0.446 66 D N 0.578 120.975 120.400 -0.005 0.000 2.414 66 D HA 0.053 4.694 4.640 0.000 0.000 0.242 66 D C 0.298 176.597 176.300 -0.002 0.000 1.129 66 D CA 0.123 54.121 54.000 -0.003 0.000 0.885 66 D CB 1.637 42.435 40.800 -0.003 0.000 1.198 66 D HN 0.696 nan 8.370 nan 0.000 0.437 67 D N 2.929 123.329 120.400 0.000 0.000 2.190 67 D HA -0.198 4.442 4.640 0.000 0.000 0.200 67 D C 1.918 178.218 176.300 0.000 0.000 0.992 67 D CA 1.709 55.710 54.000 0.001 0.000 0.854 67 D CB -0.056 40.745 40.800 0.003 0.000 0.936 67 D HN 0.574 nan 8.370 nan 0.000 0.462 68 K N 0.492 120.892 120.400 -0.001 0.000 2.211 68 K HA -0.009 4.311 4.320 0.000 0.000 0.203 68 K C 2.126 178.725 176.600 -0.002 0.000 1.050 68 K CA 0.894 57.181 56.287 -0.001 0.000 0.945 68 K CB -0.816 31.683 32.500 -0.001 0.000 0.732 68 K HN 0.168 nan 8.250 nan 0.000 0.451 69 V N 0.708 120.620 119.914 -0.004 0.000 3.406 69 V HA -0.094 4.026 4.120 0.000 0.000 0.263 69 V C 2.262 178.351 176.094 -0.007 0.000 1.172 69 V CA 0.705 63.001 62.300 -0.006 0.000 1.140 69 V CB 0.445 32.264 31.823 -0.007 0.000 0.784 69 V HN 0.359 nan 8.190 nan 0.000 0.467 70 V N 0.307 120.217 119.914 -0.006 0.000 2.287 70 V HA -0.205 3.915 4.120 0.000 0.000 0.248 70 V C 2.593 178.682 176.094 -0.008 0.000 1.053 70 V CA 1.915 64.210 62.300 -0.007 0.000 1.027 70 V CB -0.474 31.347 31.823 -0.002 0.000 0.646 70 V HN 0.553 nan 8.190 nan 0.000 0.447 71 E N 0.413 120.610 120.200 -0.004 0.000 2.106 71 E HA -0.219 4.131 4.350 0.000 0.000 0.192 71 E C 2.257 178.854 176.600 -0.005 0.000 0.984 71 E CA 1.398 57.796 56.400 -0.003 0.000 0.806 71 E CB -0.533 29.166 29.700 -0.000 0.000 0.750 71 E HN 0.853 nan 8.360 nan 0.000 0.458 72 Q N 0.532 120.329 119.800 -0.006 0.000 2.245 72 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 72 Q C 1.932 177.925 176.000 -0.011 0.000 0.955 72 Q CA 1.249 57.048 55.803 -0.007 0.000 0.870 72 Q CB -0.082 28.652 28.738 -0.006 0.000 0.945 72 Q HN 0.128 nan 8.270 nan 0.000 0.461 73 A N 1.081 123.892 122.820 -0.014 0.000 1.898 73 A HA -0.053 4.267 4.320 0.000 0.000 0.216 73 A C 2.293 179.862 177.584 -0.025 0.000 1.181 73 A CA 1.318 53.343 52.037 -0.021 0.000 0.620 73 A CB -0.657 18.328 19.000 -0.025 0.000 0.819 73 A HN 0.235 nan 8.150 nan 0.000 0.442 74 V N 0.555 120.456 119.914 -0.022 0.000 2.295 74 V HA -0.265 3.855 4.120 0.000 0.000 0.246 74 V C 2.359 178.442 176.094 -0.018 0.000 1.049 74 V CA 2.529 64.815 62.300 -0.023 0.000 1.024 74 V CB -0.788 31.026 31.823 -0.015 0.000 0.648 74 V HN 0.736 nan 8.190 nan 0.000 0.447 75 D N 0.266 120.659 120.400 -0.012 0.000 2.104 75 D HA -0.180 4.461 4.640 0.000 0.000 0.194 75 D C 2.116 178.410 176.300 -0.010 0.000 0.994 75 D CA 1.669 55.664 54.000 -0.009 0.000 0.830 75 D CB -0.196 40.601 40.800 -0.006 0.000 0.959 75 D HN 0.368 nan 8.370 nan 0.000 0.452 76 A N -0.109 122.703 122.820 -0.013 0.000 1.940 76 A HA -0.133 4.187 4.320 0.000 0.000 0.219 76 A C 2.416 179.989 177.584 -0.018 0.000 1.176 76 A CA 1.389 53.417 52.037 -0.014 0.000 0.631 76 A CB -0.787 18.204 19.000 -0.015 0.000 0.814 76 A HN 0.406 nan 8.150 nan 0.000 0.446 77 I N -0.564 119.991 120.570 -0.026 0.000 2.286 77 I HA -0.200 3.970 4.170 0.000 0.000 0.245 77 I C 2.302 178.403 176.117 -0.027 0.000 1.104 77 I CA 0.944 62.224 61.300 -0.033 0.000 1.397 77 I CB -0.256 37.715 38.000 -0.049 0.000 1.072 77 I HN 0.298 nan 8.210 nan 0.000 0.417 78 I N 0.769 121.326 120.570 -0.021 0.000 2.127 78 I HA -0.349 3.821 4.170 0.000 0.000 0.241 78 I C 2.537 178.649 176.117 -0.008 0.000 1.075 78 I CA 1.678 62.970 61.300 -0.014 0.000 1.334 78 I CB -0.390 37.605 38.000 -0.008 0.000 1.040 78 I HN 0.177 nan 8.210 nan 0.000 0.405 79 K N 0.525 120.922 120.400 -0.005 0.000 2.103 79 K HA -0.165 4.155 4.320 0.000 0.000 0.207 79 K C 2.117 178.719 176.600 0.003 0.000 1.048 79 K CA 1.588 57.875 56.287 0.000 0.000 0.930 79 K CB -0.197 32.304 32.500 0.000 0.000 0.716 79 K HN 0.355 nan 8.250 nan 0.000 0.444 80 A N 0.831 123.650 122.820 -0.002 0.000 1.975 80 A HA 0.083 4.403 4.320 0.000 0.000 0.215 80 A C 2.161 179.747 177.584 0.002 0.000 1.170 80 A CA 1.299 53.338 52.037 0.002 0.000 0.656 80 A CB -0.178 18.819 19.000 -0.005 0.000 0.821 80 A HN 0.290 nan 8.150 nan 0.000 0.449 81 A N -0.710 122.103 122.820 -0.013 0.000 2.081 81 A HA 0.175 4.495 4.320 0.000 0.000 0.214 81 A C 1.445 179.023 177.584 -0.010 0.000 1.158 81 A CA 0.042 52.063 52.037 -0.027 0.000 0.724 81 A CB -0.241 18.729 19.000 -0.051 0.000 0.826 81 A HN 0.424 nan 8.150 nan 0.000 0.463 82 R N 1.142 121.644 120.500 0.004 0.000 2.449 82 R HA 0.135 4.475 4.340 0.000 0.000 0.296 82 R C 0.965 177.290 176.300 0.040 0.000 1.047 82 R CA 0.984 57.094 56.100 0.016 0.000 1.018 82 R CB 0.438 30.747 30.300 0.014 0.000 0.962 82 R HN 0.372 nan 8.270 nan 0.000 0.428 83 T N 0.472 115.059 114.554 0.055 0.000 3.014 83 T HA 0.200 4.550 4.350 0.000 0.000 0.250 83 T C 1.263 175.997 174.700 0.057 0.000 1.060 83 T CA 0.403 62.552 62.100 0.081 0.000 1.040 83 T CB 0.516 69.464 68.868 0.133 0.000 0.971 83 T HN 0.783 nan 8.240 nan 0.000 0.497 84 G N 1.453 110.279 108.800 0.042 0.000 2.175 84 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 84 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 84 G C 0.041 174.962 174.900 0.035 0.000 0.982 84 G CA 0.026 45.145 45.100 0.033 0.000 0.641 84 G HN 0.603 nan 8.290 nan 0.000 0.527 85 K N -0.009 120.418 120.400 0.044 0.000 2.168 85 K HA 0.638 4.958 4.320 0.000 0.000 0.239 85 K C 0.757 177.381 176.600 0.039 0.000 0.999 85 K CA -0.953 55.361 56.287 0.045 0.000 0.900 85 K CB 1.399 33.936 32.500 0.063 0.000 1.111 85 K HN 0.205 nan 8.250 nan 0.000 0.452 86 I N 0.676 121.269 120.570 0.038 0.000 2.634 86 I HA -0.003 4.167 4.170 0.000 0.000 0.284 86 I C 1.214 177.353 176.117 0.037 0.000 1.124 86 I CA 1.062 62.382 61.300 0.035 0.000 1.417 86 I CB 0.472 38.492 38.000 0.034 0.000 1.396 86 I HN 0.976 nan 8.210 nan 0.000 0.571 87 G N 4.150 112.968 108.800 0.031 0.000 2.159 87 G HA2 -0.227 3.733 3.960 0.000 0.000 0.227 87 G HA3 -0.227 3.733 3.960 0.000 0.000 0.227 87 G C 0.563 175.465 174.900 0.003 0.000 0.986 87 G CA 0.058 45.173 45.100 0.024 0.000 0.651 87 G HN 0.642 nan 8.290 nan 0.000 0.523 88 D N 0.580 120.983 120.400 0.005 0.000 2.218 88 D HA 0.350 4.990 4.640 0.000 0.000 0.204 88 D C 1.886 178.169 176.300 -0.028 0.000 0.976 88 D CA 2.728 56.720 54.000 -0.014 0.000 0.853 88 D CB -0.076 40.725 40.800 0.001 0.000 0.939 88 D HN 1.699 nan 8.370 nan 0.000 0.481 89 G N -0.230 108.566 108.800 -0.008 0.000 2.384 89 G HA2 -0.044 3.917 3.960 0.000 0.000 0.204 89 G HA3 -0.044 3.917 3.960 0.000 0.000 0.204 89 G C -1.249 173.659 174.900 0.015 0.000 1.237 89 G CA -0.245 44.852 45.100 -0.004 0.000 1.060 89 G HN 0.392 nan 8.290 nan 0.000 0.514 90 K N -1.357 119.054 120.400 0.018 0.000 2.568 90 K HA 0.763 5.083 4.320 0.000 0.000 0.273 90 K C -1.211 175.394 176.600 0.009 0.000 0.951 90 K CA -1.137 55.179 56.287 0.048 0.000 0.854 90 K CB 1.880 34.452 32.500 0.120 0.000 1.424 90 K HN 0.710 nan 8.250 nan 0.000 0.427 91 I N 2.380 122.957 120.570 0.012 0.000 2.474 91 I HA 0.570 4.740 4.170 0.000 0.000 0.294 91 I C -1.002 175.132 176.117 0.028 0.000 1.005 91 I CA -1.100 60.147 61.300 -0.089 0.000 1.113 91 I CB 1.305 39.264 38.000 -0.068 0.000 1.289 91 I HN 0.683 nan 8.210 nan 0.000 0.436 92 F N 3.624 123.568 119.950 -0.009 0.000 2.601 92 F HA 0.798 5.325 4.527 0.000 0.000 0.309 92 F C -1.235 174.561 175.800 -0.007 0.000 1.089 92 F CA -1.154 56.842 58.000 -0.007 0.000 0.940 92 F CB 1.028 40.025 39.000 -0.006 0.000 1.273 92 F HN -0.027 nan 8.300 nan 0.000 0.450 93 V N 2.202 122.249 119.914 0.221 0.000 2.459 93 V HA 0.548 4.668 4.120 0.000 0.000 0.295 93 V C -0.603 175.579 176.094 0.148 0.000 1.029 93 V CA -0.492 61.881 62.300 0.122 0.000 0.874 93 V CB 1.494 33.356 31.823 0.064 0.000 0.985 93 V HN 0.882 nan 8.190 nan 0.000 0.438 94 Q N 1.937 121.807 119.800 0.116 0.000 2.423 94 Q HA 0.452 4.793 4.340 0.000 0.000 0.278 94 Q C -0.940 175.091 176.000 0.052 0.000 1.097 94 Q CA -0.897 54.961 55.803 0.092 0.000 0.809 94 Q CB 2.797 31.606 28.738 0.117 0.000 1.391 94 Q HN 0.607 nan 8.270 nan 0.000 0.428 95 E N 0.964 121.187 120.200 0.038 0.000 2.383 95 E HA 0.172 4.522 4.350 0.000 0.000 0.264 95 E C -0.993 175.621 176.600 0.024 0.000 1.050 95 E CA 0.025 56.440 56.400 0.025 0.000 0.896 95 E CB 1.384 31.095 29.700 0.018 0.000 0.982 95 E HN 0.238 nan 8.360 nan 0.000 0.424 96 V N 3.965 123.890 119.914 0.017 0.000 2.350 96 V HA 0.069 4.190 4.120 0.000 0.000 0.285 96 V C 1.166 177.266 176.094 0.010 0.000 1.014 96 V CA -0.344 61.965 62.300 0.014 0.000 0.831 96 V CB 1.256 33.086 31.823 0.011 0.000 1.000 96 V HN 0.655 nan 8.190 nan 0.000 0.433 97 E N 2.605 122.810 120.200 0.009 0.000 2.153 97 E HA -0.149 4.201 4.350 0.000 0.000 0.194 97 E C 0.583 177.186 176.600 0.005 0.000 0.988 97 E CA 0.867 57.271 56.400 0.007 0.000 0.811 97 E CB 0.281 29.985 29.700 0.006 0.000 0.746 97 E HN 0.610 nan 8.360 nan 0.000 0.466 98 Q N -0.606 119.197 119.800 0.005 0.000 2.403 98 Q HA 0.249 4.589 4.340 0.000 0.000 0.267 98 Q C -2.077 173.925 176.000 0.003 0.000 0.991 98 Q CA -0.363 55.442 55.803 0.003 0.000 0.906 98 Q CB 2.157 30.896 28.738 0.003 0.000 1.422 98 Q HN -0.090 nan 8.270 nan 0.000 0.400 99 V N 4.564 124.480 119.914 0.002 0.000 2.487 99 V HA 0.651 4.772 4.120 0.000 0.000 0.298 99 V C -0.680 175.414 176.094 0.000 0.000 1.028 99 V CA -0.579 61.721 62.300 0.001 0.000 0.860 99 V CB 1.494 33.317 31.823 -0.000 0.000 0.991 99 V HN 0.718 nan 8.190 nan 0.000 0.427 100 I N 4.167 124.737 120.570 -0.000 0.000 2.433 100 I HA 0.522 4.692 4.170 0.000 0.000 0.292 100 I C 0.159 176.276 176.117 -0.001 0.000 1.001 100 I CA -0.432 60.867 61.300 -0.000 0.000 1.119 100 I CB 1.754 39.754 38.000 -0.000 0.000 1.289 100 I HN 0.505 nan 8.210 nan 0.000 0.438 101 R N 5.207 125.707 120.500 -0.002 0.000 2.265 101 R HA 0.458 4.798 4.340 0.000 0.000 0.314 101 R C 0.713 177.012 176.300 -0.002 0.000 1.053 101 R CA -0.252 55.847 56.100 -0.002 0.000 0.931 101 R CB 0.702 31.001 30.300 -0.002 0.000 1.024 101 R HN 0.707 nan 8.270 nan 0.000 0.457 102 I N 3.764 124.333 120.570 -0.002 0.000 2.163 102 I HA -0.275 3.896 4.170 0.000 0.000 0.240 102 I C 2.529 178.645 176.117 -0.002 0.000 1.081 102 I CA 1.259 62.557 61.300 -0.002 0.000 1.353 102 I CB -0.257 37.742 38.000 -0.002 0.000 1.054 102 I HN 0.701 nan 8.210 nan 0.000 0.407 103 R N 0.899 121.398 120.500 -0.002 0.000 2.119 103 R HA -0.239 4.101 4.340 0.000 0.000 0.246 103 R C 2.161 178.460 176.300 -0.002 0.000 1.146 103 R CA 2.728 58.827 56.100 -0.002 0.000 0.962 103 R CB -0.457 29.842 30.300 -0.002 0.000 0.863 103 R HN 0.538 nan 8.270 nan 0.000 0.442 104 T N -5.368 109.185 114.554 -0.002 0.000 3.044 104 T HA 0.327 4.677 4.350 0.000 0.000 0.237 104 T C 1.523 176.222 174.700 -0.001 0.000 1.001 104 T CA 0.541 62.640 62.100 -0.001 0.000 1.160 104 T CB 0.471 69.338 68.868 -0.002 0.000 0.889 104 T HN 0.468 nan 8.240 nan 0.000 0.442 105 G N 1.315 110.114 108.800 -0.001 0.000 2.184 105 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 105 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 105 G C -0.248 174.651 174.900 -0.001 0.000 0.995 105 G CA -0.111 44.989 45.100 -0.001 0.000 0.651 105 G HN 0.681 nan 8.290 nan 0.000 0.511 106 E N 1.294 121.493 120.200 -0.001 0.000 2.437 106 E HA 0.440 4.790 4.350 0.000 0.000 0.263 106 E C 0.899 177.499 176.600 -0.001 0.000 1.030 106 E CA 1.086 57.486 56.400 -0.001 0.000 0.934 106 E CB 0.582 30.281 29.700 -0.001 0.000 0.943 106 E HN 0.536 nan 8.360 nan 0.000 0.444 107 T N 0.000 114.554 114.554 -0.001 0.000 3.816 107 T HA 0.000 4.350 4.350 0.000 0.000 0.228 107 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 107 T CB 0.000 68.868 68.868 0.000 0.000 0.612 107 T HN 0.000 nan 8.240 nan 0.000 0.658