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 3gvm_1_C DATA FIRST_RESID 0 DATA SEQUENCE GAMSQIKLTP EELRSSAQKY TAGSQQVTEV LNLLTQEQAV IDENWDGSTF DATA SEQUENCE DSFEAQFNEL SPKITEFAQL LEDINQQLLK VADIIEQTDA DIASQIS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.897 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 1 A N -0.597 122.220 122.820 -0.006 0.000 1.948 1 A HA -0.023 4.297 4.320 -0.001 0.000 0.220 1 A C 2.413 179.994 177.584 -0.005 0.000 1.177 1 A CA 2.722 54.755 52.037 -0.007 0.000 0.636 1 A CB -0.522 18.473 19.000 -0.009 0.000 0.815 1 A HN 0.494 nan 8.150 nan 0.000 0.449 2 M N -0.593 119.004 119.600 -0.005 0.000 2.213 2 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 2 M C 2.429 178.728 176.300 -0.003 0.000 1.062 2 M CA 1.844 57.142 55.300 -0.004 0.000 1.105 2 M CB -1.212 31.386 32.600 -0.003 0.000 1.385 2 M HN 0.551 nan 8.290 nan 0.000 0.417 3 S N -0.412 115.287 115.700 -0.002 0.000 2.395 3 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 3 S C 1.785 176.384 174.600 -0.001 0.000 1.027 3 S CA 0.893 59.093 58.200 -0.002 0.000 0.965 3 S CB 0.117 63.316 63.200 -0.001 0.000 0.812 3 S HN 0.538 nan 8.310 nan 0.000 0.482 4 Q N 0.025 119.824 119.800 -0.002 0.000 2.187 4 Q HA 0.219 4.558 4.340 -0.001 0.000 0.199 4 Q C 0.037 176.036 176.000 -0.001 0.000 0.957 4 Q CA 0.542 56.344 55.803 -0.002 0.000 0.857 4 Q CB 0.106 28.842 28.738 -0.003 0.000 0.929 4 Q HN 0.526 nan 8.270 nan 0.000 0.453 5 I N 2.412 122.981 120.570 -0.002 0.000 2.322 5 I HA 0.011 4.180 4.170 -0.001 0.000 0.292 5 I C 0.708 176.826 176.117 0.001 0.000 1.060 5 I CA -0.244 61.055 61.300 -0.002 0.000 1.309 5 I CB 0.866 38.864 38.000 -0.004 0.000 1.415 5 I HN 0.003 nan 8.210 nan 0.000 0.492 6 K N 5.896 126.298 120.400 0.003 0.000 2.361 6 K HA 0.233 4.552 4.320 -0.001 0.000 0.196 6 K C 0.424 177.027 176.600 0.005 0.000 1.039 6 K CA 0.394 56.683 56.287 0.004 0.000 1.001 6 K CB 0.103 32.606 32.500 0.005 0.000 0.795 6 K HN 0.506 nan 8.250 nan 0.000 0.495 7 L N 2.702 123.928 121.223 0.006 0.000 2.380 7 L HA 0.086 4.425 4.340 -0.001 0.000 0.273 7 L C 1.031 177.904 176.870 0.006 0.000 1.138 7 L CA -0.447 54.397 54.840 0.008 0.000 0.832 7 L CB 0.646 42.712 42.059 0.012 0.000 1.124 7 L HN 0.090 nan 8.230 nan 0.000 0.454 8 T N -0.541 114.017 114.554 0.006 0.000 2.788 8 T HA 0.200 4.549 4.350 -0.001 0.000 0.287 8 T C -1.853 172.850 174.700 0.005 0.000 1.007 8 T CA -1.562 60.541 62.100 0.005 0.000 1.005 8 T CB 1.086 69.957 68.868 0.005 0.000 1.012 8 T HN 0.338 nan 8.240 nan 0.000 0.530 9 P HA -0.105 nan 4.420 nan 0.000 0.216 9 P C 1.496 178.799 177.300 0.005 0.000 1.153 9 P CA 1.224 64.325 63.100 0.002 0.000 0.858 9 P CB 0.043 31.744 31.700 0.001 0.000 0.789 10 E N 0.073 120.277 120.200 0.006 0.000 2.077 10 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 10 E C 1.793 178.400 176.600 0.012 0.000 0.989 10 E CA 1.147 57.552 56.400 0.008 0.000 0.800 10 E CB -0.239 29.465 29.700 0.007 0.000 0.746 10 E HN 0.275 nan 8.360 nan 0.000 0.452 11 E N 0.328 120.536 120.200 0.013 0.000 2.106 11 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 11 E C 2.284 178.899 176.600 0.025 0.000 0.984 11 E CA 0.950 57.360 56.400 0.018 0.000 0.806 11 E CB -0.035 29.674 29.700 0.016 0.000 0.750 11 E HN 0.324 nan 8.360 nan 0.000 0.458 12 L N 0.431 121.665 121.223 0.019 0.000 2.046 12 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 12 L C 2.541 179.427 176.870 0.027 0.000 1.077 12 L CA 1.289 56.141 54.840 0.020 0.000 0.747 12 L CB -0.264 41.798 42.059 0.005 0.000 0.896 12 L HN 0.017 nan 8.230 nan 0.000 0.432 13 R N -0.961 119.551 120.500 0.020 0.000 2.115 13 R HA -0.135 4.204 4.340 -0.001 0.000 0.230 13 R C 2.623 178.943 176.300 0.033 0.000 1.111 13 R CA 1.370 57.483 56.100 0.022 0.000 0.976 13 R CB -0.354 29.955 30.300 0.014 0.000 0.870 13 R HN 0.236 nan 8.270 nan 0.000 0.445 14 S N -0.106 115.613 115.700 0.032 0.000 2.368 14 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 14 S C 1.892 176.522 174.600 0.050 0.000 1.029 14 S CA 1.550 59.769 58.200 0.032 0.000 0.988 14 S CB -0.053 63.160 63.200 0.023 0.000 0.838 14 S HN 0.247 nan 8.310 nan 0.000 0.462 15 S N 1.558 117.304 115.700 0.076 0.000 2.356 15 S HA 0.010 4.480 4.470 -0.001 0.000 0.223 15 S C 2.261 177.004 174.600 0.237 0.000 1.032 15 S CA 1.088 59.373 58.200 0.142 0.000 1.005 15 S CB -0.785 62.524 63.200 0.181 0.000 0.867 15 S HN 0.715 nan 8.310 nan 0.000 0.449 16 A N 1.390 124.312 122.820 0.169 0.000 1.908 16 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 16 A C 2.109 179.784 177.584 0.150 0.000 1.181 16 A CA 2.107 54.240 52.037 0.161 0.000 0.627 16 A CB -0.868 18.166 19.000 0.055 0.000 0.818 16 A HN 0.455 nan 8.150 nan 0.000 0.445 17 Q N 0.189 120.041 119.800 0.086 0.000 2.135 17 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 17 Q C 1.840 177.860 176.000 0.035 0.000 0.981 17 Q CA 2.368 58.201 55.803 0.049 0.000 0.856 17 Q CB -0.349 28.405 28.738 0.028 0.000 0.902 17 Q HN 0.712 nan 8.270 nan 0.000 0.425 18 K N -1.193 119.217 120.400 0.017 0.000 2.057 18 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 18 K C 2.051 178.575 176.600 -0.127 0.000 1.049 18 K CA 1.524 57.762 56.287 -0.081 0.000 0.931 18 K CB -0.282 32.120 32.500 -0.164 0.000 0.714 18 K HN 0.278 nan 8.250 nan 0.000 0.440 19 Y N 0.650 120.931 120.300 -0.032 0.000 2.145 19 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 19 Y C 2.904 178.767 175.900 -0.061 0.000 1.145 19 Y CA 1.591 59.657 58.100 -0.057 0.000 1.148 19 Y CB -0.536 37.885 38.460 -0.064 0.000 0.981 19 Y HN 0.073 nan 8.280 nan 0.000 0.507 20 T N -0.621 113.998 114.554 0.108 0.000 2.812 20 T HA -0.123 4.226 4.350 -0.001 0.000 0.264 20 T C 2.161 176.872 174.700 0.017 0.000 1.042 20 T CA 1.110 63.237 62.100 0.046 0.000 1.140 20 T CB -0.476 68.414 68.868 0.036 0.000 0.870 20 T HN 0.389 nan 8.240 nan 0.000 0.445 21 A N 0.736 123.562 122.820 0.009 0.000 1.917 21 A HA 0.076 4.395 4.320 -0.001 0.000 0.219 21 A C 2.569 180.148 177.584 -0.009 0.000 1.182 21 A CA 2.154 54.189 52.037 -0.003 0.000 0.633 21 A CB -1.440 17.554 19.000 -0.011 0.000 0.819 21 A HN 0.586 nan 8.150 nan 0.000 0.448 22 G N -1.194 107.590 108.800 -0.027 0.000 2.402 22 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 22 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 22 G C 1.901 176.797 174.900 -0.007 0.000 1.162 22 G CA 1.432 46.518 45.100 -0.023 0.000 0.777 22 G HN 0.580 nan 8.290 nan 0.000 0.539 23 S N -0.130 115.555 115.700 -0.025 0.000 2.365 23 S HA -0.241 4.228 4.470 -0.001 0.000 0.225 23 S C 2.360 176.963 174.600 0.005 0.000 1.039 23 S CA 2.210 60.394 58.200 -0.027 0.000 1.033 23 S CB -0.353 62.829 63.200 -0.030 0.000 0.887 23 S HN 0.555 nan 8.310 nan 0.000 0.447 24 Q N -0.035 119.769 119.800 0.008 0.000 2.079 24 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 24 Q C 2.371 178.385 176.000 0.022 0.000 0.974 24 Q CA 1.689 57.500 55.803 0.014 0.000 0.840 24 Q CB -0.263 28.482 28.738 0.011 0.000 0.898 24 Q HN 0.724 nan 8.270 nan 0.000 0.430 25 Q N -0.552 119.261 119.800 0.022 0.000 2.050 25 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 25 Q C 2.025 178.051 176.000 0.044 0.000 0.980 25 Q CA 1.842 57.662 55.803 0.029 0.000 0.840 25 Q CB 0.068 28.821 28.738 0.024 0.000 0.898 25 Q HN 0.298 nan 8.270 nan 0.000 0.424 26 V N -0.058 119.892 119.914 0.060 0.000 2.343 26 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 26 V C 2.212 178.347 176.094 0.068 0.000 1.051 26 V CA 2.207 64.559 62.300 0.087 0.000 1.036 26 V CB -0.737 31.182 31.823 0.159 0.000 0.654 26 V HN 0.473 nan 8.190 nan 0.000 0.451 27 T N -0.668 113.919 114.554 0.056 0.000 2.821 27 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 27 T C 1.880 176.609 174.700 0.049 0.000 1.046 27 T CA 1.645 63.775 62.100 0.049 0.000 1.139 27 T CB -0.174 68.716 68.868 0.037 0.000 0.871 27 T HN 0.704 nan 8.240 nan 0.000 0.454 28 E N 0.671 120.897 120.200 0.043 0.000 2.085 28 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 28 E C 2.172 178.802 176.600 0.050 0.000 0.994 28 E CA 1.207 57.632 56.400 0.041 0.000 0.801 28 E CB -0.151 29.569 29.700 0.032 0.000 0.743 28 E HN 0.271 nan 8.360 nan 0.000 0.453 29 V N 1.297 121.243 119.914 0.053 0.000 2.295 29 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 29 V C 2.526 178.673 176.094 0.088 0.000 1.049 29 V CA 1.633 63.970 62.300 0.062 0.000 1.024 29 V CB -0.563 31.291 31.823 0.052 0.000 0.648 29 V HN 0.345 nan 8.190 nan 0.000 0.447 30 L N 0.844 122.115 121.223 0.080 0.000 2.042 30 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 30 L C 2.188 179.148 176.870 0.150 0.000 1.076 30 L CA 2.037 56.939 54.840 0.103 0.000 0.749 30 L CB -0.958 41.135 42.059 0.056 0.000 0.893 30 L HN 0.333 nan 8.230 nan 0.000 0.432 31 N N -0.479 118.282 118.700 0.103 0.000 2.106 31 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 31 N C 1.811 177.375 175.510 0.089 0.000 1.029 31 N CA 1.625 54.730 53.050 0.093 0.000 0.848 31 N CB -0.701 37.823 38.487 0.062 0.000 1.007 31 N HN 0.322 nan 8.380 nan 0.000 0.423 32 L N 1.251 122.520 121.223 0.077 0.000 1.990 32 L HA -0.094 4.245 4.340 -0.001 0.000 0.213 32 L C 1.934 178.846 176.870 0.070 0.000 1.072 32 L CA 1.546 56.423 54.840 0.061 0.000 0.755 32 L CB -0.572 41.518 42.059 0.052 0.000 0.889 32 L HN 0.144 nan 8.230 nan 0.000 0.432 33 L N -1.703 119.592 121.223 0.121 0.000 2.313 33 L HA -0.109 4.231 4.340 -0.001 0.000 0.214 33 L C 2.251 179.160 176.870 0.065 0.000 1.119 33 L CA 1.041 55.959 54.840 0.131 0.000 0.809 33 L CB -0.887 41.326 42.059 0.257 0.000 0.933 33 L HN 0.272 nan 8.230 nan 0.000 0.449 34 T N -0.567 114.094 114.554 0.177 0.000 2.788 34 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 34 T C 1.913 176.598 174.700 -0.024 0.000 1.044 34 T CA 1.306 63.461 62.100 0.091 0.000 1.139 34 T CB -0.081 68.915 68.868 0.212 0.000 0.867 34 T HN 0.389 nan 8.240 nan 0.000 0.454 35 Q N 0.400 120.205 119.800 0.008 0.000 2.050 35 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 35 Q C 2.529 178.503 176.000 -0.044 0.000 0.980 35 Q CA 1.008 56.804 55.803 -0.011 0.000 0.840 35 Q CB -0.065 28.677 28.738 0.006 0.000 0.898 35 Q HN 0.379 nan 8.270 nan 0.000 0.424 36 E N 0.597 120.768 120.200 -0.048 0.000 2.118 36 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 36 E C 2.059 178.589 176.600 -0.117 0.000 0.992 36 E CA 0.925 57.285 56.400 -0.067 0.000 0.804 36 E CB -0.085 29.590 29.700 -0.042 0.000 0.741 36 E HN 0.366 nan 8.360 nan 0.000 0.458 37 Q N 0.054 119.738 119.800 -0.193 0.000 2.096 37 Q HA -0.107 4.233 4.340 -0.001 0.000 0.204 37 Q C 2.127 178.049 176.000 -0.130 0.000 0.982 37 Q CA 1.449 57.116 55.803 -0.226 0.000 0.850 37 Q CB -0.363 28.057 28.738 -0.530 0.000 0.901 37 Q HN 0.258 nan 8.270 nan 0.000 0.422 38 A N 0.312 123.072 122.820 -0.101 0.000 1.873 38 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 38 A C 2.462 180.014 177.584 -0.053 0.000 1.186 38 A CA 1.443 53.447 52.037 -0.055 0.000 0.616 38 A CB -0.748 18.233 19.000 -0.033 0.000 0.823 38 A HN 0.199 nan 8.150 nan 0.000 0.442 39 V N 0.339 120.217 119.914 -0.060 0.000 2.282 39 V HA -0.326 3.794 4.120 -0.001 0.000 0.249 39 V C 2.434 178.485 176.094 -0.071 0.000 1.057 39 V CA 2.304 64.571 62.300 -0.056 0.000 1.032 39 V CB -0.738 31.052 31.823 -0.055 0.000 0.645 39 V HN 0.581 nan 8.190 nan 0.000 0.447 40 I N 0.079 120.575 120.570 -0.123 0.000 2.226 40 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 40 I C 2.330 178.380 176.117 -0.111 0.000 1.100 40 I CA 1.953 63.145 61.300 -0.181 0.000 1.374 40 I CB -0.410 37.313 38.000 -0.462 0.000 1.057 40 I HN 0.365 nan 8.210 nan 0.000 0.413 41 D N 0.879 121.223 120.400 -0.093 0.000 2.144 41 D HA -0.207 4.433 4.640 -0.001 0.000 0.199 41 D C 2.073 178.383 176.300 0.015 0.000 0.984 41 D CA 1.387 55.375 54.000 -0.021 0.000 0.834 41 D CB 0.079 40.880 40.800 0.002 0.000 0.955 41 D HN 0.293 nan 8.370 nan 0.000 0.465 42 E N -0.684 119.518 120.200 0.003 0.000 2.208 42 E HA -0.001 4.348 4.350 -0.001 0.000 0.193 42 E C 0.928 177.544 176.600 0.026 0.000 0.988 42 E CA 0.477 56.884 56.400 0.012 0.000 0.828 42 E CB 0.116 29.814 29.700 -0.002 0.000 0.763 42 E HN 0.344 nan 8.360 nan 0.000 0.478 43 N N -0.693 118.025 118.700 0.031 0.000 2.234 43 N HA -0.001 4.738 4.740 -0.001 0.000 0.227 43 N C -0.862 174.699 175.510 0.085 0.000 1.151 43 N CA -0.024 53.040 53.050 0.024 0.000 0.865 43 N CB 0.746 39.217 38.487 -0.027 0.000 1.066 43 N HN 0.105 nan 8.380 nan 0.000 0.515 44 W N 2.903 124.154 121.300 -0.082 0.000 2.451 44 W HA 0.286 4.946 4.660 0.001 0.000 0.285 44 W C -1.249 175.253 176.519 -0.028 0.000 1.024 44 W CA -1.116 56.189 57.345 -0.067 0.000 1.421 44 W CB -0.179 29.207 29.460 -0.122 0.000 1.319 44 W HN -0.115 nan 8.180 nan 0.000 0.366 45 D N 1.904 122.492 120.400 0.312 0.000 2.382 45 D HA 0.519 5.158 4.640 -0.001 0.000 0.240 45 D C 1.036 177.432 176.300 0.159 0.000 1.146 45 D CA 1.585 55.688 54.000 0.170 0.000 0.897 45 D CB 1.143 42.014 40.800 0.119 0.000 1.197 45 D HN 0.542 nan 8.370 nan 0.000 0.432 46 G N -0.213 108.615 108.800 0.046 0.000 2.422 46 G HA2 0.021 3.981 3.960 -0.001 0.000 0.607 46 G HA3 0.021 3.981 3.960 -0.001 0.000 0.607 46 G C 0.184 175.030 174.900 -0.090 0.000 1.270 46 G CA 0.111 45.209 45.100 -0.004 0.000 0.992 46 G HN 0.746 nan 8.290 nan 0.000 0.499 47 S N -2.073 113.562 115.700 -0.107 0.000 2.603 47 S HA 0.248 4.718 4.470 -0.001 0.000 0.232 47 S C 1.838 176.325 174.600 -0.188 0.000 1.016 47 S CA 1.314 59.441 58.200 -0.122 0.000 0.976 47 S CB 0.398 63.553 63.200 -0.075 0.000 0.921 47 S HN 1.142 nan 8.310 nan 0.000 0.516 48 T N 1.424 115.817 114.554 -0.269 0.000 2.778 48 T HA -0.034 4.315 4.350 -0.001 0.000 0.269 48 T C 0.901 175.381 174.700 -0.366 0.000 1.050 48 T CA 1.436 63.356 62.100 -0.299 0.000 1.137 48 T CB -0.441 68.247 68.868 -0.301 0.000 0.860 48 T HN 0.510 nan 8.240 nan 0.000 0.468 49 F N 1.119 120.669 119.950 -0.666 0.000 2.749 49 F HA 0.197 4.722 4.527 -0.002 0.000 0.300 49 F C 1.367 177.043 175.800 -0.207 0.000 1.103 49 F CA -0.391 57.333 58.000 -0.459 0.000 1.342 49 F CB 0.030 38.689 39.000 -0.569 0.000 1.098 49 F HN -0.045 nan 8.300 nan 0.000 0.586 50 D N -0.590 119.713 120.400 -0.162 0.000 2.149 50 D HA -0.213 4.426 4.640 -0.001 0.000 0.198 50 D C 2.471 178.677 176.300 -0.157 0.000 0.990 50 D CA 1.563 55.494 54.000 -0.115 0.000 0.839 50 D CB -0.420 40.322 40.800 -0.096 0.000 0.948 50 D HN 0.230 nan 8.370 nan 0.000 0.460 51 S N -0.924 114.628 115.700 -0.248 0.000 2.368 51 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 51 S C 1.824 176.281 174.600 -0.239 0.000 1.030 51 S CA 0.668 58.712 58.200 -0.260 0.000 0.999 51 S CB -0.322 62.665 63.200 -0.356 0.000 0.844 51 S HN 0.071 nan 8.310 nan 0.000 0.459 52 F N 2.040 121.753 119.950 -0.396 0.000 2.134 52 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 52 F C 2.517 178.135 175.800 -0.304 0.000 1.097 52 F CA 1.273 58.994 58.000 -0.465 0.000 1.264 52 F CB -1.029 37.373 39.000 -0.997 0.000 1.001 52 F HN 0.380 nan 8.300 nan 0.000 0.479 53 E N 0.106 120.235 120.200 -0.120 0.000 2.085 53 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 53 E C 2.299 178.956 176.600 0.094 0.000 0.994 53 E CA 1.159 57.585 56.400 0.043 0.000 0.801 53 E CB -0.152 29.599 29.700 0.086 0.000 0.743 53 E HN 0.296 nan 8.360 nan 0.000 0.453 54 A N 0.718 123.560 122.820 0.036 0.000 1.898 54 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 54 A C 2.069 179.693 177.584 0.067 0.000 1.181 54 A CA 1.559 53.620 52.037 0.040 0.000 0.620 54 A CB -0.493 18.503 19.000 -0.006 0.000 0.819 54 A HN 0.326 nan 8.150 nan 0.000 0.442 55 Q N -1.956 117.887 119.800 0.072 0.000 2.124 55 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 55 Q C 1.862 177.929 176.000 0.112 0.000 0.977 55 Q CA 1.579 57.429 55.803 0.078 0.000 0.850 55 Q CB -0.263 28.532 28.738 0.095 0.000 0.901 55 Q HN 0.741 nan 8.270 nan 0.000 0.429 56 F N 1.624 121.586 119.950 0.019 0.000 2.146 56 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 56 F C 1.665 177.479 175.800 0.023 0.000 1.096 56 F CA 1.145 59.158 58.000 0.021 0.000 1.275 56 F CB -0.033 38.988 39.000 0.035 0.000 1.008 56 F HN 0.030 nan 8.300 nan 0.000 0.480 57 N N 0.527 119.417 118.700 0.316 0.000 2.188 57 N HA -0.189 4.550 4.740 -0.001 0.000 0.184 57 N C 1.833 177.388 175.510 0.075 0.000 1.018 57 N CA 1.429 54.602 53.050 0.205 0.000 0.858 57 N CB -0.504 38.077 38.487 0.155 0.000 0.989 57 N HN 0.536 nan 8.380 nan 0.000 0.426 58 E N 0.339 120.567 120.200 0.045 0.000 2.152 58 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 58 E C 1.736 178.319 176.600 -0.029 0.000 0.983 58 E CA 0.458 56.863 56.400 0.008 0.000 0.818 58 E CB 0.066 29.770 29.700 0.007 0.000 0.758 58 E HN 0.257 nan 8.360 nan 0.000 0.467 59 L N 0.047 121.227 121.223 -0.071 0.000 2.209 59 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 59 L C 2.610 179.389 176.870 -0.152 0.000 1.094 59 L CA 0.602 55.370 54.840 -0.121 0.000 0.790 59 L CB -0.260 41.699 42.059 -0.166 0.000 0.932 59 L HN 0.158 nan 8.230 nan 0.000 0.447 60 S N 0.538 116.122 115.700 -0.193 0.000 2.372 60 S HA -0.131 4.339 4.470 -0.001 0.000 0.227 60 S C -0.400 174.160 174.600 -0.068 0.000 1.044 60 S CA 1.778 59.868 58.200 -0.183 0.000 1.050 60 S CB -0.817 62.321 63.200 -0.104 0.000 0.901 60 S HN 0.186 nan 8.310 nan 0.000 0.447 61 P HA -0.063 nan 4.420 nan 0.000 0.218 61 P C 1.139 178.440 177.300 0.003 0.000 1.149 61 P CA 1.165 64.264 63.100 -0.002 0.000 0.817 61 P CB -0.067 31.636 31.700 0.005 0.000 0.785 62 K N -0.850 119.542 120.400 -0.013 0.000 2.155 62 K HA -0.002 4.318 4.320 -0.001 0.000 0.203 62 K C 1.898 178.517 176.600 0.032 0.000 1.052 62 K CA 1.005 57.294 56.287 0.004 0.000 0.948 62 K CB -0.651 31.834 32.500 -0.026 0.000 0.728 62 K HN 0.163 nan 8.250 nan 0.000 0.448 63 I N 1.691 122.257 120.570 -0.007 0.000 2.226 63 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 63 I C 2.183 178.360 176.117 0.100 0.000 1.100 63 I CA 1.473 62.791 61.300 0.030 0.000 1.374 63 I CB -1.698 36.270 38.000 -0.054 0.000 1.057 63 I HN 0.110 nan 8.210 nan 0.000 0.413 64 T N 0.704 115.289 114.554 0.052 0.000 2.746 64 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 64 T C 1.827 176.566 174.700 0.065 0.000 1.039 64 T CA 1.427 63.559 62.100 0.054 0.000 1.142 64 T CB -0.200 68.688 68.868 0.034 0.000 0.866 64 T HN 0.400 nan 8.240 nan 0.000 0.444 65 E N -0.041 120.203 120.200 0.073 0.000 2.110 65 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 65 E C 1.834 178.501 176.600 0.111 0.000 0.988 65 E CA 0.845 57.289 56.400 0.073 0.000 0.804 65 E CB -0.223 29.519 29.700 0.070 0.000 0.745 65 E HN 0.452 nan 8.360 nan 0.000 0.458 66 F N 1.355 121.304 119.950 -0.002 0.000 2.102 66 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 66 F C 2.195 178.007 175.800 0.018 0.000 1.105 66 F CA 1.438 59.443 58.000 0.007 0.000 1.239 66 F CB -0.413 38.587 39.000 -0.001 0.000 0.991 66 F HN -0.059 nan 8.300 nan 0.000 0.474 67 A N -0.053 122.782 122.820 0.024 0.000 1.933 67 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 67 A C 2.116 179.646 177.584 -0.089 0.000 1.175 67 A CA 1.868 53.864 52.037 -0.068 0.000 0.628 67 A CB -0.844 18.172 19.000 0.027 0.000 0.814 67 A HN 0.623 nan 8.150 nan 0.000 0.444 68 Q N -1.099 118.674 119.800 -0.046 0.000 2.079 68 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 68 Q C 2.107 178.062 176.000 -0.074 0.000 0.974 68 Q CA 1.412 57.190 55.803 -0.042 0.000 0.840 68 Q CB -0.366 28.363 28.738 -0.015 0.000 0.898 68 Q HN 0.634 nan 8.270 nan 0.000 0.430 69 L N 0.608 121.770 121.223 -0.102 0.000 2.046 69 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 69 L C 1.891 178.665 176.870 -0.161 0.000 1.077 69 L CA 1.610 56.379 54.840 -0.118 0.000 0.747 69 L CB -0.362 41.636 42.059 -0.102 0.000 0.896 69 L HN 0.174 nan 8.230 nan 0.000 0.432 70 L N -0.514 120.566 121.223 -0.238 0.000 2.083 70 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 70 L C 2.598 179.437 176.870 -0.051 0.000 1.083 70 L CA 1.468 56.230 54.840 -0.131 0.000 0.752 70 L CB -0.677 41.257 42.059 -0.207 0.000 0.899 70 L HN 0.365 nan 8.230 nan 0.000 0.433 71 E N 0.556 120.716 120.200 -0.067 0.000 2.106 71 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 71 E C 1.708 178.273 176.600 -0.058 0.000 0.984 71 E CA 1.383 57.760 56.400 -0.040 0.000 0.806 71 E CB -0.082 29.599 29.700 -0.032 0.000 0.750 71 E HN 0.335 nan 8.360 nan 0.000 0.458 72 D N -0.291 120.063 120.400 -0.076 0.000 2.117 72 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 72 D C 1.877 178.103 176.300 -0.123 0.000 0.982 72 D CA 1.190 55.140 54.000 -0.082 0.000 0.828 72 D CB -0.142 40.614 40.800 -0.073 0.000 0.967 72 D HN 0.336 nan 8.370 nan 0.000 0.464 73 I N 0.275 120.733 120.570 -0.187 0.000 2.226 73 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 73 I C 2.221 178.158 176.117 -0.301 0.000 1.100 73 I CA 1.086 62.189 61.300 -0.329 0.000 1.374 73 I CB -0.453 37.166 38.000 -0.633 0.000 1.057 73 I HN 0.087 nan 8.210 nan 0.000 0.413 74 N N 0.777 119.367 118.700 -0.184 0.000 2.036 74 N HA -0.271 4.468 4.740 -0.001 0.000 0.195 74 N C 1.908 177.378 175.510 -0.067 0.000 1.037 74 N CA 1.759 54.767 53.050 -0.069 0.000 0.855 74 N CB -0.088 38.406 38.487 0.011 0.000 1.033 74 N HN 0.195 nan 8.380 nan 0.000 0.423 75 Q N -0.339 119.423 119.800 -0.064 0.000 2.096 75 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 75 Q C 1.973 177.939 176.000 -0.058 0.000 0.982 75 Q CA 1.321 57.094 55.803 -0.050 0.000 0.850 75 Q CB -0.440 28.272 28.738 -0.044 0.000 0.901 75 Q HN 0.610 nan 8.270 nan 0.000 0.422 76 Q N 0.275 120.026 119.800 -0.082 0.000 2.079 76 Q HA -0.015 4.324 4.340 -0.001 0.000 0.200 76 Q C 2.431 178.388 176.000 -0.072 0.000 0.974 76 Q CA 0.818 56.574 55.803 -0.077 0.000 0.840 76 Q CB -0.450 28.230 28.738 -0.095 0.000 0.898 76 Q HN 0.390 nan 8.270 nan 0.000 0.430 77 L N 0.218 121.385 121.223 -0.093 0.000 2.046 77 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 77 L C 2.457 179.304 176.870 -0.038 0.000 1.077 77 L CA 0.907 55.705 54.840 -0.070 0.000 0.747 77 L CB -0.614 41.396 42.059 -0.082 0.000 0.896 77 L HN 0.173 nan 8.230 nan 0.000 0.432 78 L N -0.570 120.633 121.223 -0.033 0.000 2.046 78 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 78 L C 2.781 179.640 176.870 -0.019 0.000 1.077 78 L CA 1.091 55.919 54.840 -0.019 0.000 0.747 78 L CB -0.587 41.463 42.059 -0.015 0.000 0.896 78 L HN 0.215 nan 8.230 nan 0.000 0.432 79 K N -0.015 120.370 120.400 -0.025 0.000 2.057 79 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 79 K C 2.119 178.706 176.600 -0.020 0.000 1.050 79 K CA 1.008 57.282 56.287 -0.022 0.000 0.935 79 K CB -0.645 31.840 32.500 -0.025 0.000 0.715 79 K HN 0.159 nan 8.250 nan 0.000 0.439 80 V N 1.629 121.528 119.914 -0.025 0.000 2.358 80 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 80 V C 2.475 178.559 176.094 -0.015 0.000 1.047 80 V CA 1.818 64.105 62.300 -0.021 0.000 1.035 80 V CB -0.844 30.963 31.823 -0.027 0.000 0.658 80 V HN 0.260 nan 8.190 nan 0.000 0.452 81 A N 0.057 122.869 122.820 -0.014 0.000 1.883 81 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 81 A C 2.019 179.599 177.584 -0.007 0.000 1.186 81 A CA 2.265 54.297 52.037 -0.008 0.000 0.624 81 A CB -0.715 18.282 19.000 -0.005 0.000 0.822 81 A HN 0.528 nan 8.150 nan 0.000 0.444 82 D N -0.116 120.279 120.400 -0.008 0.000 2.117 82 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 82 D C 1.877 178.173 176.300 -0.007 0.000 0.987 82 D CA 1.195 55.191 54.000 -0.007 0.000 0.829 82 D CB -0.349 40.446 40.800 -0.008 0.000 0.961 82 D HN 0.537 nan 8.370 nan 0.000 0.460 83 I N 0.635 121.200 120.570 -0.009 0.000 2.179 83 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 83 I C 2.402 178.515 176.117 -0.007 0.000 1.088 83 I CA 0.819 62.114 61.300 -0.008 0.000 1.357 83 I CB -0.173 37.821 38.000 -0.010 0.000 1.051 83 I HN -0.024 nan 8.210 nan 0.000 0.409 84 I N 0.447 121.013 120.570 -0.007 0.000 2.226 84 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 84 I C 2.621 178.736 176.117 -0.004 0.000 1.100 84 I CA 1.479 62.776 61.300 -0.005 0.000 1.374 84 I CB -0.414 37.584 38.000 -0.005 0.000 1.057 84 I HN 0.306 nan 8.210 nan 0.000 0.413 85 E N 0.720 120.918 120.200 -0.003 0.000 2.051 85 E HA -0.328 4.021 4.350 -0.001 0.000 0.192 85 E C 2.180 178.778 176.600 -0.002 0.000 0.991 85 E CA 1.450 57.849 56.400 -0.002 0.000 0.799 85 E CB 0.015 29.713 29.700 -0.002 0.000 0.748 85 E HN 0.280 nan 8.360 nan 0.000 0.449 86 Q N 0.081 119.879 119.800 -0.003 0.000 2.170 86 Q HA -0.106 4.233 4.340 -0.001 0.000 0.203 86 Q C 1.894 177.892 176.000 -0.003 0.000 0.976 86 Q CA 2.134 57.935 55.803 -0.003 0.000 0.858 86 Q CB -0.402 28.334 28.738 -0.004 0.000 0.907 86 Q HN 0.245 nan 8.270 nan 0.000 0.433 87 T N 0.852 115.404 114.554 -0.003 0.000 2.737 87 T HA -0.115 4.234 4.350 -0.001 0.000 0.265 87 T C 1.053 175.751 174.700 -0.002 0.000 1.038 87 T CA 1.286 63.385 62.100 -0.003 0.000 1.144 87 T CB -0.358 68.508 68.868 -0.003 0.000 0.866 87 T HN 0.354 nan 8.240 nan 0.000 0.434 88 D N 1.453 121.852 120.400 -0.002 0.000 2.092 88 D HA -0.074 4.565 4.640 -0.001 0.000 0.193 88 D C 2.403 178.702 176.300 -0.001 0.000 0.994 88 D CA 1.421 55.421 54.000 -0.001 0.000 0.828 88 D CB -0.575 40.225 40.800 -0.001 0.000 0.963 88 D HN 0.387 nan 8.370 nan 0.000 0.450 89 A N 1.303 124.122 122.820 -0.001 0.000 1.883 89 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 89 A C 1.877 179.461 177.584 -0.001 0.000 1.186 89 A CA 2.097 54.133 52.037 -0.001 0.000 0.624 89 A CB -0.595 18.404 19.000 -0.001 0.000 0.822 89 A HN 0.060 nan 8.150 nan 0.000 0.444 90 D N -0.140 120.259 120.400 -0.002 0.000 2.144 90 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 90 D C 1.814 178.113 176.300 -0.001 0.000 0.984 90 D CA 1.111 55.110 54.000 -0.002 0.000 0.834 90 D CB -0.319 40.480 40.800 -0.002 0.000 0.955 90 D HN 0.547 nan 8.370 nan 0.000 0.465 91 I N 0.728 121.297 120.570 -0.001 0.000 2.286 91 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 91 I C 2.409 178.525 176.117 -0.001 0.000 1.104 91 I CA 0.728 62.027 61.300 -0.001 0.000 1.397 91 I CB -0.190 37.809 38.000 -0.001 0.000 1.072 91 I HN -0.071 nan 8.210 nan 0.000 0.417 92 A N 0.236 123.055 122.820 -0.001 0.000 1.865 92 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 92 A C 2.500 180.084 177.584 -0.001 0.000 1.191 92 A CA 2.335 54.372 52.037 -0.001 0.000 0.623 92 A CB -0.966 18.034 19.000 -0.000 0.000 0.826 92 A HN 0.414 nan 8.150 nan 0.000 0.444 93 S N -1.063 114.637 115.700 -0.001 0.000 2.419 93 S HA -0.232 4.237 4.470 -0.001 0.000 0.233 93 S C 2.130 176.730 174.600 -0.001 0.000 1.016 93 S CA 1.869 60.069 58.200 -0.001 0.000 0.974 93 S CB -0.305 62.895 63.200 -0.001 0.000 0.786 93 S HN 0.621 nan 8.310 nan 0.000 0.492 94 Q N 0.982 120.782 119.800 -0.001 0.000 2.033 94 Q HA 0.058 4.398 4.340 -0.001 0.000 0.196 94 Q C 1.955 177.954 176.000 -0.001 0.000 0.970 94 Q CA 1.678 57.480 55.803 -0.001 0.000 0.828 94 Q CB -0.533 28.204 28.738 -0.001 0.000 0.895 94 Q HN 0.515 nan 8.270 nan 0.000 0.440 95 I N 0.817 121.387 120.570 -0.001 0.000 2.208 95 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 95 I C 1.032 177.149 176.117 -0.000 0.000 1.097 95 I CA 0.832 62.131 61.300 -0.001 0.000 1.363 95 I CB -1.400 36.600 38.000 -0.000 0.000 1.051 95 I HN 0.109 nan 8.210 nan 0.000 0.413 96 S N 0.000 115.700 115.700 -0.000 0.000 2.498 96 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 96 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 96 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517