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 1hvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.629 120.449 119.800 0.032 0.000 2.282 2 Q HA 0.332 nan 4.340 nan 0.000 0.260 2 Q C -0.851 175.174 176.000 0.041 0.000 0.964 2 Q CA -0.345 55.479 55.803 0.035 0.000 0.880 2 Q CB 1.210 29.973 28.738 0.042 0.000 1.286 2 Q HN 0.025 8.316 8.270 0.035 0.000 0.445 3 V N 4.884 124.821 119.914 0.038 0.000 2.378 3 V HA 0.198 nan 4.120 nan 0.000 0.288 3 V C -0.261 175.869 176.094 0.059 0.000 1.016 3 V CA -0.781 61.546 62.300 0.044 0.000 0.840 3 V CB 0.488 32.322 31.823 0.020 0.000 0.994 3 V HN 0.181 8.391 8.190 0.032 0.000 0.431 4 T N 2.724 117.344 114.554 0.109 0.000 2.899 4 T HA 0.271 nan 4.350 nan 0.000 0.284 4 T C 0.225 174.968 174.700 0.073 0.000 1.004 4 T CA -1.737 60.446 62.100 0.140 0.000 1.043 4 T CB 1.411 70.493 68.868 0.357 0.000 1.013 4 T HN 0.079 8.395 8.240 0.126 0.000 0.518 5 L N 0.382 121.526 121.223 -0.132 0.000 2.984 5 L HA 0.325 nan 4.340 nan 0.000 0.246 5 L C -0.590 176.081 176.870 -0.331 0.000 1.268 5 L CA -1.309 53.408 54.840 -0.204 0.000 1.054 5 L CB -1.836 40.074 42.059 -0.249 0.000 1.393 5 L HN 0.522 8.607 8.230 -0.242 0.000 0.532 6 W N -0.521 120.775 121.300 -0.007 0.000 2.770 6 W HA -0.113 nan 4.660 nan 0.000 0.256 6 W C -0.007 176.507 176.519 -0.008 0.000 1.291 6 W CA 0.489 57.829 57.345 -0.007 0.000 1.396 6 W CB 0.026 29.483 29.460 -0.005 0.000 1.114 6 W HN 0.252 8.449 8.180 0.161 0.079 0.637 7 Q N -1.747 118.157 119.800 0.173 0.000 2.351 7 Q HA 0.218 nan 4.340 nan 0.000 0.273 7 Q C -0.840 175.182 176.000 0.037 0.000 1.077 7 Q CA -1.980 53.884 55.803 0.101 0.000 0.843 7 Q CB 1.241 30.040 28.738 0.103 0.000 1.367 7 Q HN -0.687 7.604 8.270 0.137 0.060 0.449 8 R N 0.939 121.452 120.500 0.021 0.000 2.538 8 R HA 0.046 nan 4.340 nan 0.000 0.282 8 R C -1.529 174.773 176.300 0.003 0.000 1.009 8 R CA -1.173 54.927 56.100 0.000 0.000 1.063 8 R CB -0.475 29.823 30.300 -0.003 0.000 0.945 8 R HN 0.442 8.728 8.270 0.027 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.260 9 P C -1.977 175.318 177.300 -0.008 0.000 1.651 9 P CA -0.166 62.931 63.100 -0.005 0.000 1.139 9 P CB -0.605 31.085 31.700 -0.016 0.000 1.756 10 L N 3.620 124.842 121.223 -0.002 0.000 2.334 10 L HA 0.714 nan 4.340 nan 0.000 0.275 10 L C -0.995 175.872 176.870 -0.004 0.000 1.036 10 L CA -0.932 53.905 54.840 -0.005 0.000 0.807 10 L CB 2.133 44.191 42.059 -0.001 0.000 1.231 10 L HN -0.357 7.863 8.230 0.006 0.014 0.438 11 V N 2.664 122.572 119.914 -0.009 0.000 3.040 11 V HA 0.471 nan 4.120 nan 0.000 0.312 11 V C -1.565 174.526 176.094 -0.005 0.000 1.115 11 V CA -1.954 60.342 62.300 -0.007 0.000 0.998 11 V CB 5.394 37.206 31.823 -0.018 0.000 1.042 11 V HN 0.857 8.930 8.190 -0.012 0.110 0.433 12 T N 2.072 116.626 114.554 0.001 0.000 2.832 12 T HA 0.505 nan 4.350 nan 0.000 0.296 12 T C -0.608 174.094 174.700 0.003 0.000 0.968 12 T CA -0.735 61.366 62.100 0.002 0.000 1.107 12 T CB -0.316 68.556 68.868 0.007 0.000 0.916 12 T HN -0.108 8.135 8.240 0.006 0.000 0.517 13 I N -1.713 118.856 120.570 -0.002 0.000 2.693 13 I HA 0.660 nan 4.170 nan 0.000 0.303 13 I C -2.030 174.085 176.117 -0.004 0.000 1.025 13 I CA -2.065 59.234 61.300 -0.002 0.000 1.086 13 I CB 3.159 41.154 38.000 -0.009 0.000 1.268 13 I HN 0.828 8.924 8.210 -0.006 0.110 0.440 14 K N 3.113 123.512 120.400 -0.001 0.000 2.270 14 K HA 0.844 nan 4.320 nan 0.000 0.255 14 K C -1.856 174.736 176.600 -0.014 0.000 0.936 14 K CA -1.299 54.984 56.287 -0.007 0.000 0.809 14 K CB 2.853 35.351 32.500 -0.002 0.000 1.131 14 K HN 0.634 8.779 8.250 0.005 0.107 0.427 15 I N 2.308 122.864 120.570 -0.024 0.000 2.722 15 I HA 0.375 nan 4.170 nan 0.000 0.292 15 I C -0.158 175.931 176.117 -0.046 0.000 1.267 15 I CA -0.557 60.721 61.300 -0.037 0.000 1.036 15 I CB 2.664 40.633 38.000 -0.052 0.000 1.281 15 I HN 0.564 8.759 8.210 -0.025 0.000 0.423 16 G N 7.039 115.808 108.800 -0.051 0.000 2.258 16 G HA2 -0.458 nan 3.960 nan 0.000 0.274 16 G HA3 -0.458 nan 3.960 nan 0.000 0.274 16 G C 0.408 175.288 174.900 -0.034 0.000 1.021 16 G CA 0.959 46.027 45.100 -0.053 0.000 0.798 16 G HN 0.989 9.251 8.290 -0.047 0.000 0.507 17 G N -3.034 105.751 108.800 -0.025 0.000 2.184 17 G HA2 -0.508 nan 3.960 nan 0.000 0.264 17 G HA3 -0.508 nan 3.960 nan 0.000 0.264 17 G C -0.247 174.643 174.900 -0.017 0.000 0.975 17 G CA 0.087 45.177 45.100 -0.017 0.000 0.642 17 G HN 0.278 8.538 8.290 -0.023 0.016 0.536 18 Q N -0.599 119.187 119.800 -0.023 0.000 2.257 18 Q HA 0.227 nan 4.340 nan 0.000 0.262 18 Q C -1.334 174.655 176.000 -0.018 0.000 0.997 18 Q CA -1.435 54.356 55.803 -0.021 0.000 0.873 18 Q CB 2.317 31.038 28.738 -0.028 0.000 1.312 18 Q HN -0.113 7.961 8.270 -0.028 0.180 0.450 19 L N 1.417 122.631 121.223 -0.015 0.000 2.307 19 L HA 0.549 nan 4.340 nan 0.000 0.284 19 L C -0.261 176.601 176.870 -0.013 0.000 1.023 19 L CA -0.711 54.123 54.840 -0.011 0.000 0.810 19 L CB 0.264 42.319 42.059 -0.007 0.000 1.231 19 L HN 0.180 8.402 8.230 -0.014 0.000 0.423 20 K N 3.130 123.522 120.400 -0.014 0.000 2.466 20 K HA 0.395 nan 4.320 nan 0.000 0.260 20 K C -2.216 174.377 176.600 -0.012 0.000 1.011 20 K CA -1.973 54.304 56.287 -0.015 0.000 0.871 20 K CB 4.203 36.690 32.500 -0.021 0.000 1.404 20 K HN 0.659 8.902 8.250 -0.012 0.000 0.450 21 E N -0.442 119.751 120.200 -0.012 0.000 2.263 21 E HA 0.869 nan 4.350 nan 0.000 0.264 21 E C -1.500 175.092 176.600 -0.014 0.000 0.923 21 E CA -1.377 55.016 56.400 -0.011 0.000 0.802 21 E CB 3.580 33.276 29.700 -0.007 0.000 1.228 21 E HN 0.243 8.595 8.360 -0.014 0.000 0.417 22 A N -0.767 122.044 122.820 -0.015 0.000 2.587 22 A HA 0.641 nan 4.320 nan 0.000 0.293 22 A C -2.732 174.841 177.584 -0.019 0.000 1.087 22 A CA -1.017 51.009 52.037 -0.018 0.000 0.692 22 A CB 3.769 22.756 19.000 -0.021 0.000 1.291 22 A HN 0.704 8.846 8.150 -0.013 0.000 0.407 23 L N 0.333 121.543 121.223 -0.021 0.000 2.305 23 L HA 0.685 nan 4.340 nan 0.000 0.281 23 L C -1.475 175.379 176.870 -0.026 0.000 1.085 23 L CA -1.278 53.548 54.840 -0.022 0.000 0.813 23 L CB 2.094 44.139 42.059 -0.024 0.000 1.157 23 L HN 0.432 8.540 8.230 -0.022 0.109 0.436 24 L N 6.330 127.537 121.223 -0.027 0.000 2.315 24 L HA 0.224 nan 4.340 nan 0.000 0.283 24 L C -0.905 175.946 176.870 -0.031 0.000 1.089 24 L CA 0.207 55.028 54.840 -0.031 0.000 0.833 24 L CB -0.194 41.846 42.059 -0.033 0.000 1.170 24 L HN 0.864 8.971 8.230 -0.024 0.109 0.442 25 D N 4.691 125.072 120.400 -0.031 0.000 2.421 25 D HA 0.287 nan 4.640 nan 0.000 0.254 25 D C 0.651 176.934 176.300 -0.029 0.000 1.238 25 D CA -0.917 53.064 54.000 -0.032 0.000 0.919 25 D CB 2.166 42.947 40.800 -0.033 0.000 1.152 25 D HN 0.297 8.649 8.370 -0.030 0.000 0.552 26 T N 0.959 115.495 114.554 -0.030 0.000 2.962 26 T HA -0.057 nan 4.350 nan 0.000 0.270 26 T C 0.872 175.557 174.700 -0.025 0.000 1.088 26 T CA 1.884 63.969 62.100 -0.024 0.000 1.127 26 T CB -0.275 68.581 68.868 -0.021 0.000 0.883 26 T HN 0.538 8.759 8.240 -0.033 0.000 0.493 27 G N 0.876 109.657 108.800 -0.032 0.000 2.813 27 G HA2 -0.019 nan 3.960 nan 0.000 0.209 27 G HA3 -0.019 nan 3.960 nan 0.000 0.209 27 G C -1.483 173.397 174.900 -0.032 0.000 1.150 27 G CA -0.257 44.824 45.100 -0.033 0.000 0.785 27 G HN -0.390 8.020 8.290 -0.036 -0.142 0.535 28 A N 0.145 122.946 122.820 -0.031 0.000 2.274 28 A HA 0.298 nan 4.320 nan 0.000 0.309 28 A C -0.552 177.018 177.584 -0.024 0.000 1.226 28 A CA -1.263 50.755 52.037 -0.032 0.000 0.853 28 A CB 1.230 20.210 19.000 -0.034 0.000 1.146 28 A HN -0.671 7.441 8.150 -0.029 0.021 0.518 29 D N 3.780 124.166 120.400 -0.023 0.000 2.149 29 D HA -0.215 nan 4.640 nan 0.000 0.201 29 D C -0.057 176.239 176.300 -0.008 0.000 0.972 29 D CA 2.668 56.660 54.000 -0.013 0.000 0.835 29 D CB 0.287 41.081 40.800 -0.010 0.000 0.966 29 D HN 0.595 8.948 8.370 -0.029 0.000 0.476 30 D N -4.383 116.010 120.400 -0.011 0.000 2.533 30 D HA 0.286 nan 4.640 nan 0.000 0.247 30 D C -0.826 175.469 176.300 -0.008 0.000 1.056 30 D CA -1.051 52.947 54.000 -0.003 0.000 1.054 30 D CB 3.258 44.060 40.800 0.004 0.000 1.400 30 D HN -0.538 7.805 8.370 -0.019 0.016 0.533 31 T N 1.599 116.152 114.554 -0.000 0.000 2.799 31 T HA 0.225 nan 4.350 nan 0.000 0.286 31 T C -1.773 172.925 174.700 -0.002 0.000 0.973 31 T CA 0.221 62.319 62.100 -0.005 0.000 1.035 31 T CB 0.986 69.854 68.868 -0.001 0.000 0.932 31 T HN 0.437 8.719 8.240 0.008 -0.037 0.469 32 V N 7.915 127.821 119.914 -0.013 0.000 2.531 32 V HA 0.917 nan 4.120 nan 0.000 0.301 32 V C -2.505 173.576 176.094 -0.021 0.000 1.034 32 V CA -1.523 60.768 62.300 -0.014 0.000 0.865 32 V CB 2.684 34.493 31.823 -0.023 0.000 0.995 32 V HN 0.252 8.431 8.190 -0.018 0.000 0.424 33 L N 8.289 129.498 121.223 -0.022 0.000 2.342 33 L HA 0.760 nan 4.340 nan 0.000 0.271 33 L C -0.723 176.126 176.870 -0.035 0.000 1.008 33 L CA -2.820 52.001 54.840 -0.031 0.000 0.818 33 L CB 2.924 44.959 42.059 -0.040 0.000 1.296 33 L HN 1.079 9.300 8.230 -0.015 0.000 0.427 34 E N 3.413 123.591 120.200 -0.035 0.000 2.442 34 E HA -0.219 nan 4.350 nan 0.000 0.260 34 E C -0.400 176.173 176.600 -0.046 0.000 1.148 34 E CA 0.788 57.166 56.400 -0.037 0.000 0.976 34 E CB 0.307 29.987 29.700 -0.033 0.000 0.967 34 E HN 0.141 8.866 8.360 -0.033 -0.385 0.454 35 E N 1.305 121.477 120.200 -0.048 0.000 3.025 35 E HA -0.254 nan 4.350 nan 0.000 0.248 35 E C -1.087 175.480 176.600 -0.055 0.000 0.938 35 E CA 1.476 57.843 56.400 -0.055 0.000 0.958 35 E CB 0.173 29.844 29.700 -0.048 0.000 0.898 35 E HN 0.057 8.391 8.360 -0.043 0.000 0.537 36 M N 3.551 123.110 119.600 -0.067 0.000 2.569 36 M HA 0.150 nan 4.480 nan 0.000 0.279 36 M C -1.894 174.360 176.300 -0.078 0.000 1.253 36 M CA -1.406 53.850 55.300 -0.073 0.000 0.867 36 M CB 4.610 37.150 32.600 -0.100 0.000 1.727 36 M HN -0.377 7.868 8.290 -0.075 0.000 0.467 37 S N 2.568 118.229 115.700 -0.065 0.000 2.414 37 S HA 0.193 nan 4.470 nan 0.000 0.290 37 S C -1.396 173.136 174.600 -0.114 0.000 1.160 37 S CA 0.041 58.209 58.200 -0.053 0.000 1.069 37 S CB -0.198 62.986 63.200 -0.027 0.000 1.012 37 S HN 0.303 8.579 8.310 -0.057 0.000 0.510 38 L N 5.850 126.964 121.223 -0.181 0.000 2.333 38 L HA 0.403 nan 4.340 nan 0.000 0.280 38 L C -1.792 175.013 176.870 -0.109 0.000 1.004 38 L CA -3.785 50.865 54.840 -0.317 0.000 0.820 38 L CB 1.610 43.140 42.059 -0.883 0.000 1.247 38 L HN 0.136 8.310 8.230 -0.093 0.000 0.416 39 P HA -0.056 nan 4.420 nan 0.000 0.252 39 P C -0.857 176.528 177.300 0.142 0.000 1.183 39 P CA 0.152 63.285 63.100 0.054 0.000 0.973 39 P CB -0.747 30.964 31.700 0.020 0.000 0.990 40 G N 5.299 114.273 108.800 0.290 0.000 2.344 40 G HA2 0.005 nan 3.960 nan 0.000 0.282 40 G HA3 0.005 nan 3.960 nan 0.000 0.282 40 G C -2.099 173.017 174.900 0.361 0.000 1.281 40 G CA -0.257 45.040 45.100 0.329 0.000 0.877 40 G HN -0.244 8.240 8.290 0.323 0.000 0.494 41 R N -0.479 120.153 120.500 0.219 0.000 2.797 41 R HA 0.376 nan 4.340 nan 0.000 0.251 41 R C -1.800 174.418 176.300 -0.137 0.000 1.107 41 R CA -1.397 54.694 56.100 -0.014 0.000 1.084 41 R CB 1.277 31.510 30.300 -0.112 0.000 1.205 41 R HN 0.090 8.500 8.270 0.233 0.000 0.515 42 W N -5.215 115.863 121.300 -0.371 0.000 3.074 42 W HA 0.303 nan 4.660 nan 0.000 0.332 42 W C -1.941 174.407 176.519 -0.284 0.000 1.253 42 W CA -1.274 55.731 57.345 -0.566 0.000 1.180 42 W CB 1.926 30.726 29.460 -1.100 0.000 1.445 42 W HN -0.142 7.497 8.180 -0.901 0.000 0.573 43 K N -0.866 119.590 120.400 0.093 0.000 2.221 43 K HA 0.582 nan 4.320 nan 0.000 0.258 43 K C -2.203 174.570 176.600 0.289 0.000 0.944 43 K CA -3.808 52.529 56.287 0.084 0.000 0.823 43 K CB 0.695 33.211 32.500 0.026 0.000 1.113 43 K HN 0.590 8.784 8.250 0.096 0.113 0.431 44 P HA 0.373 nan 4.420 nan 0.000 0.271 44 P C -1.740 175.645 177.300 0.141 0.000 1.216 44 P CA -0.142 63.116 63.100 0.264 0.000 0.776 44 P CB 0.310 32.155 31.700 0.241 0.000 0.881 45 K N 3.782 124.251 120.400 0.115 0.000 2.536 45 K HA 0.373 nan 4.320 nan 0.000 0.269 45 K C -2.100 174.559 176.600 0.099 0.000 0.965 45 K CA -0.843 55.501 56.287 0.094 0.000 0.860 45 K CB 3.709 36.257 32.500 0.080 0.000 1.423 45 K HN 0.804 9.118 8.250 0.108 0.000 0.438 46 M N 4.472 124.149 119.600 0.129 0.000 2.528 46 M HA 0.783 nan 4.480 nan 0.000 0.321 46 M C -0.838 175.551 176.300 0.148 0.000 1.153 46 M CA -1.025 54.383 55.300 0.180 0.000 0.951 46 M CB 2.784 35.580 32.600 0.328 0.000 1.705 46 M HN -0.041 8.327 8.290 0.130 0.000 0.451 47 I N -3.111 117.471 120.570 0.020 0.000 2.892 47 I HA 0.720 nan 4.170 nan 0.000 0.306 47 I C -1.641 174.123 176.117 -0.589 0.000 1.078 47 I CA -2.137 59.062 61.300 -0.169 0.000 1.032 47 I CB 3.990 41.923 38.000 -0.113 0.000 1.229 47 I HN 0.927 9.046 8.210 0.027 0.107 0.435 48 G N 0.185 108.482 108.800 -0.838 0.000 2.452 48 G HA2 0.783 nan 3.960 nan 0.000 0.324 48 G HA3 0.783 nan 3.960 nan 0.000 0.324 48 G C -1.146 173.456 174.900 -0.497 0.000 1.214 48 G CA -0.935 43.456 45.100 -1.180 0.000 0.947 48 G HN -0.020 7.965 8.290 -0.509 0.000 0.478 49 G N 1.197 109.781 108.800 -0.360 0.000 3.247 49 G HA2 0.507 nan 3.960 nan 0.000 0.226 49 G HA3 0.507 nan 3.960 nan 0.000 0.226 49 G C 0.834 175.659 174.900 -0.124 0.000 1.220 49 G CA -0.810 44.178 45.100 -0.187 0.000 0.875 49 G HN 0.311 8.255 8.290 -0.399 0.107 0.606 50 I N -0.404 120.118 120.570 -0.079 0.000 2.179 50 I HA -0.155 nan 4.170 nan 0.000 0.242 50 I C 1.101 177.200 176.117 -0.029 0.000 1.088 50 I CA 2.019 63.290 61.300 -0.048 0.000 1.357 50 I CB 0.230 38.208 38.000 -0.037 0.000 1.051 50 I HN 0.134 8.297 8.210 -0.078 0.000 0.409 51 G N -4.008 104.775 108.800 -0.029 0.000 3.126 51 G HA2 0.160 nan 3.960 nan 0.000 0.224 51 G HA3 0.160 nan 3.960 nan 0.000 0.224 51 G C -1.187 173.729 174.900 0.027 0.000 1.142 51 G CA -0.977 44.122 45.100 -0.001 0.000 0.759 51 G HN 0.065 8.328 8.290 -0.044 0.000 0.550 52 G N -0.694 108.114 108.800 0.014 0.000 2.332 52 G HA2 -0.046 nan 3.960 nan 0.000 0.265 52 G HA3 -0.046 nan 3.960 nan 0.000 0.265 52 G C -2.806 172.107 174.900 0.021 0.000 1.329 52 G CA -0.415 44.758 45.100 0.123 0.000 0.949 52 G HN -0.758 7.461 8.290 -0.050 0.041 0.476 53 F N 0.811 120.760 119.950 -0.002 0.000 2.450 53 F HA 0.791 nan 4.527 nan 0.000 0.332 53 F C -0.133 175.666 175.800 -0.002 0.000 1.093 53 F CA -1.096 56.904 58.000 -0.001 0.000 1.003 53 F CB 2.525 41.526 39.000 0.001 0.000 1.151 53 F HN -0.015 8.507 8.300 0.370 0.000 0.474 54 I N -1.725 118.872 120.570 0.046 0.000 2.846 54 I HA 0.487 nan 4.170 nan 0.000 0.307 54 I C -1.980 174.184 176.117 0.079 0.000 1.053 54 I CA -1.874 59.459 61.300 0.054 0.000 1.050 54 I CB 3.773 41.770 38.000 -0.005 0.000 1.239 54 I HN 1.052 9.106 8.210 -0.083 0.106 0.439 55 K N 4.413 124.850 120.400 0.062 0.000 2.211 55 K HA 0.413 nan 4.320 nan 0.000 0.275 55 K C -0.981 175.625 176.600 0.009 0.000 1.024 55 K CA -0.510 55.810 56.287 0.055 0.000 0.887 55 K CB 0.938 33.472 32.500 0.057 0.000 1.084 55 K HN 0.065 8.343 8.250 0.047 0.000 0.463 56 V N 0.483 120.404 119.914 0.011 0.000 3.074 56 V HA 0.769 nan 4.120 nan 0.000 0.314 56 V C -2.033 174.037 176.094 -0.040 0.000 1.117 56 V CA -3.367 58.917 62.300 -0.028 0.000 1.014 56 V CB 4.386 36.206 31.823 -0.005 0.000 1.057 56 V HN 1.112 9.210 8.190 0.042 0.117 0.438 57 R N -1.209 119.217 120.500 -0.124 0.000 2.255 57 R HA 0.494 nan 4.340 nan 0.000 0.326 57 R C -1.259 175.053 176.300 0.020 0.000 0.986 57 R CA -1.599 54.419 56.100 -0.137 0.000 0.847 57 R CB 1.277 31.149 30.300 -0.712 0.000 1.111 57 R HN 0.599 8.795 8.270 -0.125 0.000 0.452 58 Q N 5.784 125.632 119.800 0.081 0.000 2.294 58 Q HA 0.282 nan 4.340 nan 0.000 0.257 58 Q C -1.454 174.597 176.000 0.085 0.000 0.955 58 Q CA -0.291 55.580 55.803 0.113 0.000 0.936 58 Q CB 1.653 30.446 28.738 0.093 0.000 1.188 58 Q HN 0.973 9.203 8.270 0.131 0.118 0.420 59 Y N 6.857 127.227 120.300 0.116 0.000 2.429 59 Y HA 0.286 nan 4.550 nan 0.000 0.342 59 Y C -1.555 174.389 175.900 0.074 0.000 1.004 59 Y CA -1.090 57.081 58.100 0.118 0.000 1.075 59 Y CB 2.732 41.251 38.460 0.098 0.000 1.214 59 Y HN 0.841 9.371 8.280 0.416 0.000 0.455 60 D N 0.074 120.620 120.400 0.243 0.000 2.392 60 D HA 0.205 nan 4.640 nan 0.000 0.246 60 D C 0.168 176.542 176.300 0.123 0.000 1.013 60 D CA -1.258 52.827 54.000 0.142 0.000 0.993 60 D CB 1.972 42.829 40.800 0.095 0.000 1.219 60 D HN 0.318 8.846 8.370 0.262 0.000 0.538 61 Q N -2.865 116.984 119.800 0.081 0.000 2.423 61 Q HA -0.435 nan 4.340 nan 0.000 0.332 61 Q C -1.101 174.932 176.000 0.056 0.000 1.355 61 Q CA 1.151 56.990 55.803 0.061 0.000 0.947 61 Q CB -1.614 27.157 28.738 0.054 0.000 1.189 61 Q HN 0.474 8.787 8.270 0.072 0.000 0.418 62 I N -0.722 119.877 120.570 0.049 0.000 2.385 62 I HA 0.059 nan 4.170 nan 0.000 0.294 62 I C -0.745 175.376 176.117 0.007 0.000 0.988 62 I CA -2.401 58.909 61.300 0.016 0.000 1.265 62 I CB 0.720 38.714 38.000 -0.009 0.000 1.388 62 I HN 0.057 8.193 8.210 0.056 0.107 0.480 63 L N 7.302 128.524 121.223 -0.001 0.000 2.312 63 L HA 0.576 nan 4.340 nan 0.000 0.281 63 L C -1.882 174.985 176.870 -0.005 0.000 1.070 63 L CA -0.163 54.678 54.840 0.002 0.000 0.805 63 L CB 1.264 43.325 42.059 0.004 0.000 1.174 63 L HN 0.222 8.447 8.230 -0.008 0.000 0.434 64 I N 4.673 125.245 120.570 0.004 0.000 2.730 64 I HA 0.454 nan 4.170 nan 0.000 0.298 64 I C -2.028 174.099 176.117 0.016 0.000 1.089 64 I CA -0.999 60.302 61.300 0.001 0.000 1.041 64 I CB 4.092 42.091 38.000 -0.002 0.000 1.235 64 I HN 0.628 8.845 8.210 0.011 0.000 0.423 65 E N 3.435 123.645 120.200 0.017 0.000 2.185 65 E HA 0.683 nan 4.350 nan 0.000 0.261 65 E C -1.239 175.384 176.600 0.039 0.000 0.879 65 E CA -1.102 55.320 56.400 0.037 0.000 0.756 65 E CB 2.170 31.890 29.700 0.032 0.000 1.152 65 E HN 0.465 8.829 8.360 0.008 0.000 0.416 69 H N 0.925 119.996 119.070 0.001 0.000 2.589 69 H HA 0.268 nan 4.556 nan 0.000 0.335 69 H C -1.143 174.185 175.328 0.000 0.000 1.019 69 H CA -1.220 54.829 56.048 0.001 0.000 1.213 69 H CB 1.667 31.431 29.762 0.002 0.000 1.472 69 H HN -0.447 8.019 8.280 0.309 0.000 0.508 70 K N 5.000 125.461 120.400 0.101 0.000 2.174 70 K HA 0.532 nan 4.320 nan 0.000 0.275 70 K C -1.225 175.413 176.600 0.063 0.000 1.015 70 K CA -0.226 56.098 56.287 0.063 0.000 0.933 70 K CB 0.967 33.486 32.500 0.032 0.000 1.025 70 K HN 0.585 8.874 8.250 0.065 0.000 0.463 71 A N 3.360 126.207 122.820 0.045 0.000 2.515 71 A HA 0.619 nan 4.320 nan 0.000 0.298 71 A C -2.452 175.147 177.584 0.026 0.000 1.059 71 A CA -0.931 51.127 52.037 0.035 0.000 0.698 71 A CB 3.715 22.733 19.000 0.030 0.000 1.289 71 A HN 0.524 8.696 8.150 0.037 0.000 0.404 72 I N 0.441 121.025 120.570 0.024 0.000 2.509 72 I HA 0.534 nan 4.170 nan 0.000 0.293 72 I C -0.781 175.352 176.117 0.026 0.000 1.020 72 I CA -1.041 60.274 61.300 0.024 0.000 1.088 72 I CB 2.873 40.887 38.000 0.024 0.000 1.267 72 I HN -0.245 8.217 8.210 0.025 -0.237 0.430 73 G N 4.905 113.723 108.800 0.031 0.000 2.321 73 G HA2 0.079 nan 3.960 nan 0.000 0.296 73 G HA3 0.079 nan 3.960 nan 0.000 0.296 73 G C -2.437 172.492 174.900 0.048 0.000 1.287 73 G CA 0.329 45.450 45.100 0.036 0.000 0.846 73 G HN -0.101 8.207 8.290 0.030 0.000 0.508 74 T N 2.426 117.010 114.554 0.051 0.000 2.832 74 T HA 0.390 nan 4.350 nan 0.000 0.296 74 T C -0.669 174.070 174.700 0.065 0.000 0.968 74 T CA 1.287 63.430 62.100 0.072 0.000 1.107 74 T CB 0.432 69.339 68.868 0.064 0.000 0.916 74 T HN 0.227 8.493 8.240 0.042 0.000 0.517 75 V N 6.389 126.360 119.914 0.094 0.000 2.588 75 V HA 0.684 nan 4.120 nan 0.000 0.304 75 V C -1.562 174.609 176.094 0.129 0.000 1.042 75 V CA -0.811 61.533 62.300 0.074 0.000 0.877 75 V CB 2.911 34.751 31.823 0.029 0.000 0.996 75 V HN 0.667 8.941 8.190 0.140 0.000 0.425 76 L N 6.101 127.374 121.223 0.083 0.000 2.295 76 L HA 0.734 nan 4.340 nan 0.000 0.285 76 L C -1.379 175.525 176.870 0.056 0.000 1.035 76 L CA -0.874 54.018 54.840 0.086 0.000 0.806 76 L CB 1.366 43.451 42.059 0.043 0.000 1.214 76 L HN 0.445 8.703 8.230 0.047 0.000 0.426 77 V N 1.520 121.471 119.914 0.062 0.000 2.628 77 V HA 0.812 nan 4.120 nan 0.000 0.306 77 V C -0.903 175.165 176.094 -0.045 0.000 1.045 77 V CA -1.930 60.372 62.300 0.003 0.000 0.905 77 V CB 2.030 33.863 31.823 0.016 0.000 0.997 77 V HN 0.696 8.828 8.190 0.091 0.112 0.436 78 G N 2.365 111.136 108.800 -0.049 0.000 2.428 78 G HA2 0.422 nan 3.960 nan 0.000 0.304 78 G HA3 0.422 nan 3.960 nan 0.000 0.304 78 G C -3.559 171.314 174.900 -0.044 0.000 1.303 78 G CA 0.780 45.847 45.100 -0.055 0.000 0.825 78 G HN 0.984 9.145 8.290 -0.042 0.104 0.484 79 P HA 0.167 nan 4.420 nan 0.000 0.219 79 P C -1.591 175.692 177.300 -0.028 0.000 1.832 79 P CA -1.047 62.035 63.100 -0.030 0.000 1.014 79 P CB -1.502 30.184 31.700 -0.023 0.000 1.939 80 T N 2.370 116.906 114.554 -0.030 0.000 2.909 80 T HA 0.326 nan 4.350 nan 0.000 0.289 80 T C -0.851 173.833 174.700 -0.027 0.000 1.005 80 T CA -3.194 58.888 62.100 -0.031 0.000 1.084 80 T CB 0.865 69.713 68.868 -0.033 0.000 0.975 80 T HN -0.414 7.751 8.240 -0.032 0.056 0.509 81 P HA 0.021 nan 4.420 nan 0.000 0.226 81 P C -1.941 175.346 177.300 -0.022 0.000 1.153 81 P CA 0.679 63.766 63.100 -0.022 0.000 0.777 81 P CB 0.203 31.890 31.700 -0.021 0.000 0.794 82 V N -2.473 117.426 119.914 -0.024 0.000 3.012 82 V HA 0.137 nan 4.120 nan 0.000 0.307 82 V C -2.509 173.570 176.094 -0.025 0.000 1.166 82 V CA -2.139 60.148 62.300 -0.023 0.000 0.974 82 V CB 3.852 35.662 31.823 -0.023 0.000 1.040 82 V HN -0.529 7.603 8.190 -0.027 0.042 0.428 83 N N 4.381 123.067 118.700 -0.024 0.000 2.458 83 N HA 0.448 nan 4.740 nan 0.000 0.270 83 N C -1.030 174.465 175.510 -0.025 0.000 1.102 83 N CA 0.595 53.630 53.050 -0.025 0.000 0.967 83 N CB 0.616 39.089 38.487 -0.024 0.000 1.078 83 N HN 0.341 8.708 8.380 -0.022 0.000 0.471 84 I N 4.628 125.183 120.570 -0.026 0.000 2.436 84 I HA 0.518 nan 4.170 nan 0.000 0.289 84 I C -1.190 174.912 176.117 -0.024 0.000 1.010 84 I CA -0.890 60.394 61.300 -0.026 0.000 1.098 84 I CB 2.567 40.549 38.000 -0.030 0.000 1.266 84 I HN 0.688 8.883 8.210 -0.026 0.000 0.434 85 I N 7.235 127.791 120.570 -0.024 0.000 2.312 85 I HA 0.420 nan 4.170 nan 0.000 0.290 85 I C -0.827 175.277 176.117 -0.023 0.000 1.008 85 I CA -2.312 58.974 61.300 -0.023 0.000 1.226 85 I CB -1.073 36.912 38.000 -0.026 0.000 1.371 85 I HN 0.802 8.996 8.210 -0.026 0.000 0.468 86 G N 4.822 113.611 108.800 -0.018 0.000 2.753 86 G HA2 0.629 nan 3.960 nan 0.000 0.285 86 G HA3 0.629 nan 3.960 nan 0.000 0.285 86 G C 0.222 175.114 174.900 -0.014 0.000 1.344 86 G CA -1.598 43.491 45.100 -0.018 0.000 1.050 86 G HN 0.017 8.298 8.290 -0.015 0.000 0.532 87 R N 0.099 120.592 120.500 -0.011 0.000 2.148 87 R HA -0.413 nan 4.340 nan 0.000 0.227 87 R C 2.575 178.874 176.300 -0.002 0.000 1.103 87 R CA 3.811 59.907 56.100 -0.007 0.000 0.983 87 R CB -0.104 30.193 30.300 -0.005 0.000 0.874 87 R HN 0.753 8.907 8.270 -0.013 0.109 0.451 88 N N 0.353 119.053 118.700 0.000 0.000 2.192 88 N HA -0.286 nan 4.740 nan 0.000 0.188 88 N C 1.214 176.728 175.510 0.006 0.000 1.013 88 N CA 3.022 56.076 53.050 0.006 0.000 0.863 88 N CB -0.531 37.962 38.487 0.011 0.000 0.990 88 N HN -0.150 8.218 8.380 -0.001 0.011 0.430 89 L N -1.814 119.409 121.223 -0.000 0.000 2.470 89 L HA 0.139 nan 4.340 nan 0.000 0.219 89 L C 1.211 178.075 176.870 -0.010 0.000 1.071 89 L CA 0.740 55.579 54.840 -0.002 0.000 0.850 89 L CB 0.481 42.538 42.059 -0.004 0.000 1.040 89 L HN -0.429 7.675 8.230 -0.004 0.124 0.475 90 L N -0.644 120.569 121.223 -0.016 0.000 2.083 90 L HA -0.487 nan 4.340 nan 0.000 0.209 90 L C 1.741 178.602 176.870 -0.016 0.000 1.083 90 L CA 3.993 58.818 54.840 -0.025 0.000 0.752 90 L CB -0.796 41.249 42.059 -0.023 0.000 0.899 90 L HN 0.148 8.370 8.230 -0.013 0.000 0.433 91 T N -3.766 110.785 114.554 -0.005 0.000 2.867 91 T HA -0.309 nan 4.350 nan 0.000 0.268 91 T C 2.809 177.514 174.700 0.008 0.000 1.057 91 T CA 3.369 65.471 62.100 0.002 0.000 1.136 91 T CB -0.700 68.172 68.868 0.006 0.000 0.874 91 T HN -0.156 8.082 8.240 -0.003 0.000 0.466 92 Q N 1.588 121.394 119.800 0.010 0.000 2.172 92 Q HA -0.151 nan 4.340 nan 0.000 0.200 92 Q C 1.600 177.622 176.000 0.036 0.000 0.964 92 Q CA 2.385 58.202 55.803 0.022 0.000 0.855 92 Q CB -0.132 28.619 28.738 0.023 0.000 0.918 92 Q HN 0.128 8.291 8.270 0.006 0.111 0.444 93 I N -8.979 111.599 120.570 0.014 0.000 3.812 93 I HA 0.167 nan 4.170 nan 0.000 0.320 93 I C 0.222 176.347 176.117 0.014 0.000 1.276 93 I CA -0.609 60.703 61.300 0.020 0.000 1.164 93 I CB -0.220 37.701 38.000 -0.132 0.000 1.009 93 I HN -0.644 7.561 8.210 -0.008 0.000 0.431 94 G N 0.070 108.878 108.800 0.013 0.000 2.198 94 G HA2 -0.347 nan 3.960 nan 0.000 0.257 94 G HA3 -0.347 nan 3.960 nan 0.000 0.257 94 G C -0.645 174.253 174.900 -0.004 0.000 1.042 94 G CA 0.102 45.211 45.100 0.015 0.000 0.791 94 G HN -0.593 7.497 8.290 0.012 0.207 0.502 95 A N -1.071 121.734 122.820 -0.024 0.000 2.388 95 A HA 0.225 nan 4.320 nan 0.000 0.257 95 A C -0.536 177.044 177.584 -0.007 0.000 1.095 95 A CA 0.535 52.556 52.037 -0.026 0.000 0.791 95 A CB 0.686 19.660 19.000 -0.042 0.000 1.029 95 A HN -0.136 7.998 8.150 -0.026 0.000 0.489 96 T N -0.156 114.398 114.554 0.000 0.000 2.901 96 T HA 0.190 nan 4.350 nan 0.000 0.293 96 T C -0.872 173.842 174.700 0.023 0.000 1.084 96 T CA -0.880 61.227 62.100 0.011 0.000 1.008 96 T CB 1.462 70.336 68.868 0.010 0.000 1.170 96 T HN 0.047 8.286 8.240 -0.001 0.000 0.509 97 L N 1.164 122.412 121.223 0.041 0.000 2.329 97 L HA 0.370 nan 4.340 nan 0.000 0.279 97 L C -0.734 176.199 176.870 0.103 0.000 1.014 97 L CA -0.640 54.246 54.840 0.077 0.000 0.814 97 L CB 1.768 43.884 42.059 0.096 0.000 1.257 97 L HN 0.103 8.357 8.230 0.039 0.000 0.424 98 N N 3.613 122.389 118.700 0.128 0.000 2.310 98 N HA 0.328 nan 4.740 nan 0.000 0.292 98 N C -1.684 173.949 175.510 0.206 0.000 1.049 98 N CA 0.069 53.171 53.050 0.086 0.000 0.849 98 N CB 2.378 40.889 38.487 0.040 0.000 1.532 98 N HN 0.245 8.700 8.380 0.124 0.000 0.479 99 F N 0.000 119.946 119.950 -0.008 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 8.122 8.300 -0.297 0.000 0.574