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 1hvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.803 120.618 119.800 0.025 0.000 2.325 2 Q HA 0.352 nan 4.340 nan 0.000 0.262 2 Q C -0.767 175.252 176.000 0.032 0.000 0.968 2 Q CA -0.210 55.608 55.803 0.025 0.000 0.877 2 Q CB 1.046 29.803 28.738 0.032 0.000 1.253 2 Q HN 0.106 8.394 8.270 0.030 0.000 0.448 3 I N 5.350 125.934 120.570 0.023 0.000 2.354 3 I HA 0.163 nan 4.170 nan 0.000 0.292 3 I C -0.252 175.879 176.117 0.023 0.000 0.989 3 I CA -0.453 60.863 61.300 0.026 0.000 1.188 3 I CB 0.859 38.866 38.000 0.011 0.000 1.342 3 I HN 0.160 8.378 8.210 0.014 0.000 0.457 4 T N 3.748 118.333 114.554 0.052 0.000 2.881 4 T HA 0.274 nan 4.350 nan 0.000 0.278 4 T C -0.082 174.585 174.700 -0.054 0.000 0.982 4 T CA -1.172 60.944 62.100 0.027 0.000 0.989 4 T CB 1.213 70.202 68.868 0.202 0.000 1.058 4 T HN 0.134 8.420 8.240 0.077 0.000 0.529 5 L N -0.936 120.128 121.223 -0.265 0.000 2.965 5 L HA 0.394 nan 4.340 nan 0.000 0.254 5 L C 0.426 177.098 176.870 -0.330 0.000 1.220 5 L CA 0.044 54.722 54.840 -0.271 0.000 1.023 5 L CB -0.322 41.564 42.059 -0.289 0.000 1.355 5 L HN 0.439 8.410 8.230 -0.430 0.000 0.545 6 W N -0.885 120.410 121.300 -0.008 0.000 2.363 6 W HA -0.250 nan 4.660 nan 0.000 0.296 6 W C 0.353 176.867 176.519 -0.009 0.000 1.212 6 W CA 1.232 58.572 57.345 -0.009 0.000 1.260 6 W CB 0.017 29.473 29.460 -0.006 0.000 1.131 6 W HN -0.136 7.893 8.180 -0.129 0.073 0.530 7 Q N -4.003 115.907 119.800 0.183 0.000 2.418 7 Q HA 0.148 nan 4.340 nan 0.000 0.276 7 Q C -0.696 175.322 176.000 0.031 0.000 1.081 7 Q CA -1.402 54.455 55.803 0.091 0.000 0.864 7 Q CB 1.640 30.432 28.738 0.090 0.000 1.384 7 Q HN -0.426 7.969 8.270 0.209 0.000 0.467 8 R N 0.466 120.977 120.500 0.018 0.000 2.537 8 R HA 0.055 nan 4.340 nan 0.000 0.281 8 R C -1.017 175.284 176.300 0.001 0.000 0.988 8 R CA -0.888 55.212 56.100 -0.001 0.000 1.077 8 R CB -0.403 29.897 30.300 -0.001 0.000 0.932 8 R HN 0.366 8.652 8.270 0.026 0.000 0.409 9 P HA 0.104 nan 4.420 nan 0.000 0.230 9 P C -1.908 175.390 177.300 -0.004 0.000 1.791 9 P CA -0.574 62.523 63.100 -0.006 0.000 1.020 9 P CB -1.158 30.531 31.700 -0.018 0.000 1.977 10 L N 2.364 123.589 121.223 0.002 0.000 2.319 10 L HA 0.546 nan 4.340 nan 0.000 0.280 10 L C 0.038 176.911 176.870 0.006 0.000 1.099 10 L CA 0.152 54.993 54.840 0.002 0.000 0.828 10 L CB 0.331 42.392 42.059 0.004 0.000 1.150 10 L HN -0.209 7.959 8.230 0.007 0.066 0.442 11 V N -0.568 119.349 119.914 0.004 0.000 3.155 11 V HA 0.631 nan 4.120 nan 0.000 0.313 11 V C -1.149 174.950 176.094 0.008 0.000 1.162 11 V CA -3.216 59.090 62.300 0.009 0.000 1.048 11 V CB 3.803 35.633 31.823 0.011 0.000 1.092 11 V HN 0.768 8.851 8.190 0.001 0.107 0.447 12 T N 3.660 118.221 114.554 0.012 0.000 2.780 12 T HA 0.678 nan 4.350 nan 0.000 0.294 12 T C -0.821 173.886 174.700 0.012 0.000 0.949 12 T CA 1.009 63.115 62.100 0.009 0.000 1.074 12 T CB -0.698 68.176 68.868 0.010 0.000 0.910 12 T HN 0.456 8.706 8.240 0.016 0.000 0.501 13 I N 0.194 120.767 120.570 0.005 0.000 2.750 13 I HA 1.013 nan 4.170 nan 0.000 0.308 13 I C -2.260 173.857 176.117 -0.000 0.000 1.016 13 I CA -2.600 58.703 61.300 0.005 0.000 1.098 13 I CB 2.626 40.626 38.000 0.001 0.000 1.279 13 I HN 1.070 9.165 8.210 0.001 0.116 0.454 14 K N 2.822 123.222 120.400 0.001 0.000 2.323 14 K HA 0.781 nan 4.320 nan 0.000 0.259 14 K C -2.264 174.328 176.600 -0.013 0.000 0.947 14 K CA -1.286 54.996 56.287 -0.007 0.000 0.819 14 K CB 3.234 35.731 32.500 -0.004 0.000 1.109 14 K HN 0.692 8.830 8.250 0.007 0.116 0.429 15 I N 5.430 125.986 120.570 -0.024 0.000 2.607 15 I HA 0.332 nan 4.170 nan 0.000 0.290 15 I C -0.981 175.108 176.117 -0.047 0.000 1.129 15 I CA -1.117 60.161 61.300 -0.037 0.000 1.042 15 I CB 3.104 41.076 38.000 -0.047 0.000 1.242 15 I HN 0.946 9.030 8.210 -0.023 0.112 0.421 16 G N 8.553 117.323 108.800 -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 0.270 175.149 174.900 -0.035 0.000 1.021 16 G CA 1.083 46.151 45.100 -0.052 0.000 0.798 16 G HN 1.068 9.330 8.290 -0.048 0.000 0.507 17 G N -3.028 105.756 108.800 -0.026 0.000 2.189 17 G HA2 -0.513 nan 3.960 nan 0.000 0.267 17 G HA3 -0.513 nan 3.960 nan 0.000 0.267 17 G C -0.008 174.880 174.900 -0.019 0.000 0.975 17 G CA 0.149 45.238 45.100 -0.019 0.000 0.644 17 G HN 0.250 8.508 8.290 -0.025 0.016 0.537 18 Q N -0.329 119.456 119.800 -0.025 0.000 2.214 18 Q HA 0.256 nan 4.340 nan 0.000 0.251 18 Q C -1.087 174.902 176.000 -0.019 0.000 0.936 18 Q CA -1.694 54.096 55.803 -0.022 0.000 0.894 18 Q CB 1.696 30.416 28.738 -0.029 0.000 1.252 18 Q HN 0.210 8.249 8.270 -0.031 0.212 0.448 19 L N 1.795 123.009 121.223 -0.014 0.000 2.275 19 L HA 0.381 nan 4.340 nan 0.000 0.288 19 L C -0.543 176.320 176.870 -0.012 0.000 1.046 19 L CA -0.360 54.473 54.840 -0.011 0.000 0.805 19 L CB 0.681 42.736 42.059 -0.007 0.000 1.193 19 L HN 0.264 8.485 8.230 -0.014 0.000 0.426 20 K N 4.861 125.254 120.400 -0.012 0.000 2.444 20 K HA 0.378 nan 4.320 nan 0.000 0.252 20 K C -1.815 174.781 176.600 -0.007 0.000 0.993 20 K CA -1.866 54.414 56.287 -0.012 0.000 0.847 20 K CB 4.227 36.717 32.500 -0.017 0.000 1.340 20 K HN 0.580 8.824 8.250 -0.010 0.000 0.446 21 E N 0.474 120.670 120.200 -0.007 0.000 2.231 21 E HA 0.638 nan 4.350 nan 0.000 0.277 21 E C -1.406 175.190 176.600 -0.007 0.000 0.999 21 E CA -0.508 55.890 56.400 -0.004 0.000 0.827 21 E CB 2.202 31.901 29.700 -0.002 0.000 1.101 21 E HN 0.318 8.673 8.360 -0.009 0.000 0.393 22 A N 1.679 124.496 122.820 -0.005 0.000 2.556 22 A HA 0.728 nan 4.320 nan 0.000 0.294 22 A C -2.719 174.861 177.584 -0.007 0.000 1.091 22 A CA -1.387 50.645 52.037 -0.008 0.000 0.704 22 A CB 3.862 22.857 19.000 -0.009 0.000 1.300 22 A HN 1.100 9.131 8.150 -0.002 0.118 0.406 23 L N 0.339 121.555 121.223 -0.011 0.000 2.276 23 L HA 0.664 nan 4.340 nan 0.000 0.286 23 L C -1.494 175.367 176.870 -0.014 0.000 1.061 23 L CA -1.649 53.184 54.840 -0.013 0.000 0.807 23 L CB 2.046 44.096 42.059 -0.015 0.000 1.177 23 L HN 0.745 8.855 8.230 -0.012 0.113 0.429 24 L N 7.075 128.289 121.223 -0.015 0.000 2.385 24 L HA 0.107 nan 4.340 nan 0.000 0.281 24 L C -0.936 175.920 176.870 -0.022 0.000 1.106 24 L CA 0.304 55.133 54.840 -0.019 0.000 0.856 24 L CB -0.598 41.449 42.059 -0.020 0.000 1.186 24 L HN 0.725 8.841 8.230 -0.014 0.106 0.453 25 D N 4.921 125.309 120.400 -0.021 0.000 2.420 25 D HA 0.288 nan 4.640 nan 0.000 0.255 25 D C 0.741 177.028 176.300 -0.021 0.000 1.185 25 D CA -1.167 52.819 54.000 -0.023 0.000 0.904 25 D CB 1.786 42.572 40.800 -0.023 0.000 1.102 25 D HN 0.409 8.768 8.370 -0.018 0.000 0.534 26 T N 0.941 115.481 114.554 -0.022 0.000 3.007 26 T HA -0.069 nan 4.350 nan 0.000 0.270 26 T C 1.041 175.731 174.700 -0.017 0.000 1.107 26 T CA 1.919 64.008 62.100 -0.017 0.000 1.118 26 T CB -0.327 68.532 68.868 -0.014 0.000 0.889 26 T HN 0.388 8.612 8.240 -0.026 0.000 0.506 27 G N 0.977 109.763 108.800 -0.023 0.000 2.880 27 G HA2 0.011 nan 3.960 nan 0.000 0.209 27 G HA3 0.011 nan 3.960 nan 0.000 0.209 27 G C -1.404 173.482 174.900 -0.023 0.000 1.157 27 G CA -0.398 44.688 45.100 -0.024 0.000 0.779 27 G HN -0.447 7.950 8.290 -0.027 -0.124 0.539 28 A N 0.273 123.080 122.820 -0.020 0.000 2.290 28 A HA 0.267 nan 4.320 nan 0.000 0.310 28 A C -0.451 177.127 177.584 -0.010 0.000 1.202 28 A CA -1.076 50.950 52.037 -0.018 0.000 0.837 28 A CB 1.281 20.270 19.000 -0.018 0.000 1.139 28 A HN -0.578 7.461 8.150 -0.020 0.099 0.509 29 D N 3.452 123.848 120.400 -0.007 0.000 2.178 29 D HA -0.203 nan 4.640 nan 0.000 0.202 29 D C -0.896 175.407 176.300 0.006 0.000 0.974 29 D CA 2.538 56.539 54.000 0.001 0.000 0.841 29 D CB 0.231 41.034 40.800 0.006 0.000 0.953 29 D HN 0.487 8.850 8.370 -0.011 0.000 0.478 30 D N -3.922 116.481 120.400 0.005 0.000 2.450 30 D HA 0.250 nan 4.640 nan 0.000 0.238 30 D C -0.979 175.325 176.300 0.007 0.000 1.020 30 D CA -0.808 53.199 54.000 0.011 0.000 1.010 30 D CB 2.980 43.791 40.800 0.018 0.000 1.342 30 D HN -0.665 7.673 8.370 0.000 0.032 0.530 31 T N 2.167 116.729 114.554 0.013 0.000 2.749 31 T HA 0.240 nan 4.350 nan 0.000 0.287 31 T C -1.121 173.587 174.700 0.012 0.000 0.970 31 T CA -0.009 62.097 62.100 0.009 0.000 0.980 31 T CB 0.642 69.517 68.868 0.011 0.000 0.924 31 T HN 0.426 8.700 8.240 0.020 -0.021 0.456 32 V N 7.867 127.782 119.914 0.002 0.000 2.376 32 V HA 0.805 nan 4.120 nan 0.000 0.287 32 V C -1.585 174.504 176.094 -0.009 0.000 1.015 32 V CA -0.690 61.609 62.300 -0.000 0.000 0.834 32 V CB 0.877 32.697 31.823 -0.005 0.000 1.001 32 V HN 0.263 8.451 8.190 -0.003 0.000 0.428 33 L N 5.775 126.991 121.223 -0.012 0.000 2.334 33 L HA 0.756 nan 4.340 nan 0.000 0.272 33 L C -0.388 176.464 176.870 -0.029 0.000 1.020 33 L CA -1.875 52.952 54.840 -0.023 0.000 0.812 33 L CB 2.152 44.191 42.059 -0.034 0.000 1.264 33 L HN 1.162 9.280 8.230 -0.005 0.110 0.439 34 E N 1.331 121.513 120.200 -0.030 0.000 2.438 34 E HA -0.241 nan 4.350 nan 0.000 0.261 34 E C -0.842 175.733 176.600 -0.042 0.000 1.103 34 E CA -0.015 56.366 56.400 -0.032 0.000 0.959 34 E CB 0.417 30.101 29.700 -0.027 0.000 0.958 34 E HN 0.638 9.438 8.360 -0.027 -0.457 0.447 35 E N 1.440 121.615 120.200 -0.042 0.000 2.480 35 E HA -0.175 nan 4.350 nan 0.000 0.258 35 E C -1.581 174.988 176.600 -0.051 0.000 0.984 35 E CA 1.440 57.809 56.400 -0.052 0.000 0.930 35 E CB 0.198 29.869 29.700 -0.047 0.000 0.936 35 E HN 0.289 8.627 8.360 -0.035 0.000 0.466 36 M N 0.093 119.654 119.600 -0.065 0.000 2.643 36 M HA 0.226 nan 4.480 nan 0.000 0.276 36 M C -2.161 174.092 176.300 -0.079 0.000 1.200 36 M CA -1.047 54.212 55.300 -0.068 0.000 0.863 36 M CB 3.474 36.026 32.600 -0.080 0.000 1.711 36 M HN -0.521 7.724 8.290 -0.075 0.000 0.492 37 S N 0.646 116.311 115.700 -0.060 0.000 2.430 37 S HA 0.355 nan 4.470 nan 0.000 0.289 37 S C -1.084 173.452 174.600 -0.106 0.000 1.143 37 S CA -0.393 57.781 58.200 -0.044 0.000 1.067 37 S CB 0.122 63.327 63.200 0.008 0.000 0.964 37 S HN 0.277 8.558 8.310 -0.048 0.000 0.485 38 L N 4.767 125.874 121.223 -0.193 0.000 2.330 38 L HA 0.528 nan 4.340 nan 0.000 0.271 38 L C -1.864 174.947 176.870 -0.097 0.000 1.013 38 L CA -3.413 51.240 54.840 -0.310 0.000 0.816 38 L CB 1.366 42.916 42.059 -0.848 0.000 1.287 38 L HN 0.080 8.222 8.230 -0.146 0.000 0.435 39 P HA 0.108 nan 4.420 nan 0.000 0.276 39 P C -0.625 176.785 177.300 0.182 0.000 1.230 39 P CA -0.231 62.915 63.100 0.077 0.000 0.776 39 P CB 0.400 32.122 31.700 0.036 0.000 0.888 40 G N 0.312 109.275 108.800 0.271 0.000 2.335 40 G HA2 -0.193 nan 3.960 nan 0.000 0.592 40 G HA3 -0.193 nan 3.960 nan 0.000 0.592 40 G C -1.978 173.134 174.900 0.353 0.000 1.442 40 G CA -0.705 44.594 45.100 0.332 0.000 0.976 40 G HN -0.302 8.132 8.290 0.240 0.000 0.652 41 R N -0.260 120.349 120.500 0.182 0.000 2.582 41 R HA 0.330 nan 4.340 nan 0.000 0.271 41 R C -0.839 175.460 176.300 -0.001 0.000 1.078 41 R CA -0.353 55.770 56.100 0.038 0.000 1.127 41 R CB 0.680 30.954 30.300 -0.042 0.000 1.038 41 R HN 0.262 8.628 8.270 0.160 0.000 0.500 42 W N -2.141 118.992 121.300 -0.279 0.000 3.031 42 W HA 0.373 nan 4.660 nan 0.000 0.337 42 W C -1.713 174.655 176.519 -0.252 0.000 1.187 42 W CA -2.214 54.857 57.345 -0.457 0.000 1.166 42 W CB 1.716 30.592 29.460 -0.973 0.000 1.437 42 W HN -0.165 7.653 8.180 -0.603 0.000 0.551 43 K N 0.655 121.145 120.400 0.150 0.000 2.182 43 K HA 0.540 nan 4.320 nan 0.000 0.262 43 K C -1.884 174.921 176.600 0.341 0.000 0.957 43 K CA -3.436 52.916 56.287 0.108 0.000 0.842 43 K CB 1.080 33.611 32.500 0.051 0.000 1.099 43 K HN 0.181 8.510 8.250 0.130 0.000 0.438 44 P HA 0.214 nan 4.420 nan 0.000 0.271 44 P C -1.434 175.954 177.300 0.146 0.000 1.216 44 P CA -0.150 63.137 63.100 0.312 0.000 0.771 44 P CB 0.466 32.331 31.700 0.275 0.000 0.864 45 K N 3.041 123.508 120.400 0.112 0.000 2.512 45 K HA 0.319 nan 4.320 nan 0.000 0.263 45 K C -1.853 174.794 176.600 0.077 0.000 0.966 45 K CA -1.330 55.004 56.287 0.079 0.000 0.851 45 K CB 3.986 36.530 32.500 0.073 0.000 1.395 45 K HN 0.840 9.157 8.250 0.110 0.000 0.440 46 M N 0.913 120.564 119.600 0.084 0.000 2.456 46 M HA 0.764 nan 4.480 nan 0.000 0.324 46 M C -0.711 175.712 176.300 0.205 0.000 1.124 46 M CA -1.273 54.110 55.300 0.138 0.000 0.959 46 M CB 1.444 34.110 32.600 0.111 0.000 1.692 46 M HN 0.107 8.439 8.290 0.071 0.000 0.444 47 I N -3.394 117.317 120.570 0.235 0.000 2.865 47 I HA 0.512 nan 4.170 nan 0.000 0.302 47 I C -2.076 174.065 176.117 0.039 0.000 1.140 47 I CA -1.369 60.034 61.300 0.170 0.000 1.021 47 I CB 3.457 41.496 38.000 0.064 0.000 1.233 47 I HN 0.809 9.148 8.210 0.214 0.000 0.427 48 G N 0.409 109.090 108.800 -0.199 0.000 2.568 48 G HA2 0.817 nan 3.960 nan 0.000 0.313 48 G HA3 0.817 nan 3.960 nan 0.000 0.313 48 G C -1.499 173.192 174.900 -0.348 0.000 1.227 48 G CA -1.592 43.129 45.100 -0.632 0.000 0.979 48 G HN 0.088 8.336 8.290 -0.070 0.000 0.486 49 G N -1.994 106.589 108.800 -0.362 0.000 2.772 49 G HA2 0.357 nan 3.960 nan 0.000 0.284 49 G HA3 0.357 nan 3.960 nan 0.000 0.284 49 G C -0.951 173.838 174.900 -0.184 0.000 1.217 49 G CA -0.420 44.554 45.100 -0.209 0.000 0.831 49 G HN 0.413 8.304 8.290 -0.478 0.112 0.523 50 I N 1.346 121.845 120.570 -0.118 0.000 2.710 50 I HA -0.139 nan 4.170 nan 0.000 0.286 50 I C 1.138 177.202 176.117 -0.089 0.000 1.181 50 I CA 1.867 63.113 61.300 -0.090 0.000 1.430 50 I CB -1.194 36.768 38.000 -0.062 0.000 1.367 50 I HN 0.375 8.525 8.210 -0.100 0.000 0.577 51 G N 7.017 115.773 108.800 -0.073 0.000 2.268 51 G HA2 -0.292 nan 3.960 nan 0.000 0.240 51 G HA3 -0.292 nan 3.960 nan 0.000 0.240 51 G C -0.871 173.992 174.900 -0.061 0.000 1.010 51 G CA -0.555 44.513 45.100 -0.054 0.000 0.618 51 G HN 0.621 8.871 8.290 -0.067 0.000 0.516 52 G N -0.799 107.919 108.800 -0.138 0.000 2.278 52 G HA2 -0.091 nan 3.960 nan 0.000 0.265 52 G HA3 -0.091 nan 3.960 nan 0.000 0.265 52 G C -2.860 171.816 174.900 -0.373 0.000 1.329 52 G CA -0.451 44.555 45.100 -0.158 0.000 1.017 52 G HN -0.550 7.552 8.290 -0.179 0.080 0.472 53 F N 0.974 120.924 119.950 0.000 0.000 2.443 53 F HA 0.772 nan 4.527 nan 0.000 0.335 53 F C -0.075 175.725 175.800 0.000 0.000 1.104 53 F CA -0.742 57.259 58.000 0.001 0.000 1.013 53 F CB 2.247 41.249 39.000 0.003 0.000 1.136 53 F HN 0.030 8.456 8.300 0.209 0.000 0.470 54 I N -1.458 119.208 120.570 0.159 0.000 2.797 54 I HA 0.490 nan 4.170 nan 0.000 0.307 54 I C -1.779 174.408 176.117 0.116 0.000 1.033 54 I CA -1.996 59.369 61.300 0.108 0.000 1.071 54 I CB 3.622 41.647 38.000 0.042 0.000 1.255 54 I HN 1.052 9.234 8.210 0.132 0.107 0.445 55 K N 2.842 123.287 120.400 0.075 0.000 2.227 55 K HA 0.443 nan 4.320 nan 0.000 0.280 55 K C -0.463 176.149 176.600 0.021 0.000 1.041 55 K CA -0.183 56.138 56.287 0.057 0.000 0.905 55 K CB 0.639 33.168 32.500 0.048 0.000 1.068 55 K HN 0.044 8.330 8.250 0.060 0.000 0.470 56 V N 0.600 120.526 119.914 0.020 0.000 3.155 56 V HA 0.663 nan 4.120 nan 0.000 0.313 56 V C -1.652 174.399 176.094 -0.072 0.000 1.162 56 V CA -3.184 59.098 62.300 -0.030 0.000 1.048 56 V CB 3.665 35.486 31.823 -0.004 0.000 1.092 56 V HN 0.973 9.080 8.190 0.047 0.111 0.447 57 R N -1.534 118.851 120.500 -0.191 0.000 2.346 57 R HA 0.555 nan 4.340 nan 0.000 0.311 57 R C -1.611 174.620 176.300 -0.115 0.000 0.983 57 R CA -1.442 54.479 56.100 -0.297 0.000 0.880 57 R CB 1.985 31.767 30.300 -0.862 0.000 1.100 57 R HN 0.808 8.859 8.270 -0.176 0.113 0.453 58 Q N 4.600 124.396 119.800 -0.007 0.000 2.303 58 Q HA 0.448 nan 4.340 nan 0.000 0.257 58 Q C -1.322 174.643 176.000 -0.058 0.000 0.941 58 Q CA -0.923 54.897 55.803 0.027 0.000 0.931 58 Q CB 2.299 31.076 28.738 0.065 0.000 1.215 58 Q HN 0.924 9.147 8.270 0.117 0.117 0.437 59 Y N 7.733 128.089 120.300 0.094 0.000 2.328 59 Y HA 0.203 nan 4.550 nan 0.000 0.337 59 Y C -1.505 174.436 175.900 0.068 0.000 0.966 59 Y CA -1.148 57.012 58.100 0.100 0.000 1.136 59 Y CB 1.728 40.229 38.460 0.068 0.000 1.170 59 Y HN 1.020 9.492 8.280 0.320 0.000 0.470 60 D N 2.187 122.712 120.400 0.208 0.000 2.312 60 D HA 0.072 nan 4.640 nan 0.000 0.248 60 D C -0.310 176.065 176.300 0.124 0.000 1.086 60 D CA -0.273 53.807 54.000 0.135 0.000 0.948 60 D CB 0.712 41.566 40.800 0.090 0.000 1.162 60 D HN 0.209 8.695 8.370 0.193 0.000 0.446 61 Q N -2.118 117.733 119.800 0.086 0.000 2.434 61 Q HA -0.389 nan 4.340 nan 0.000 0.299 61 Q C -0.579 175.458 176.000 0.062 0.000 1.286 61 Q CA 0.894 56.736 55.803 0.065 0.000 0.872 61 Q CB -0.676 28.095 28.738 0.056 0.000 1.193 61 Q HN 0.483 8.799 8.270 0.077 0.000 0.466 62 I N -0.965 119.643 120.570 0.063 0.000 2.428 62 I HA -0.006 nan 4.170 nan 0.000 0.289 62 I C -0.699 175.429 176.117 0.020 0.000 1.019 62 I CA -1.852 59.469 61.300 0.036 0.000 1.351 62 I CB 0.461 38.474 38.000 0.021 0.000 1.412 62 I HN 0.017 8.162 8.210 0.071 0.107 0.513 63 L N 7.763 128.992 121.223 0.010 0.000 2.313 63 L HA 0.508 nan 4.340 nan 0.000 0.282 63 L C -1.843 175.027 176.870 -0.001 0.000 1.092 63 L CA -0.183 54.662 54.840 0.008 0.000 0.831 63 L CB 0.296 42.360 42.059 0.008 0.000 1.159 63 L HN 0.403 8.638 8.230 0.007 0.000 0.442 64 I N 6.071 126.645 120.570 0.006 0.000 2.730 64 I HA 0.582 nan 4.170 nan 0.000 0.298 64 I C -3.029 173.098 176.117 0.016 0.000 1.089 64 I CA -1.778 59.524 61.300 0.004 0.000 1.041 64 I CB 4.177 42.177 38.000 0.001 0.000 1.235 64 I HN 1.016 9.123 8.210 0.013 0.111 0.423 65 E N 7.531 127.740 120.200 0.015 0.000 2.176 65 E HA 0.726 nan 4.350 nan 0.000 0.267 65 E C -1.739 174.885 176.600 0.040 0.000 0.893 65 E CA -1.895 54.523 56.400 0.030 0.000 0.761 65 E CB 3.272 32.982 29.700 0.016 0.000 1.133 65 E HN 0.456 8.819 8.360 0.006 0.000 0.409 66 I N 6.394 127.006 120.570 0.070 0.000 2.382 66 I HA 0.295 nan 4.170 nan 0.000 0.286 66 I C -0.202 175.991 176.117 0.126 0.000 1.002 66 I CA -0.803 60.538 61.300 0.068 0.000 1.135 66 I CB 1.505 39.530 38.000 0.041 0.000 1.288 66 I HN 1.004 9.166 8.210 0.094 0.104 0.448 67 C N 10.142 129.499 119.300 0.096 0.000 4.028 67 C HA -0.364 nan 4.460 nan 0.000 0.300 67 C C 0.627 175.708 174.990 0.151 0.000 1.399 67 C CA 1.273 60.367 59.018 0.126 0.000 2.051 67 C CB -3.254 24.572 27.740 0.143 0.000 1.318 67 C HN 0.687 8.953 8.230 0.059 0.000 0.696 68 G N -3.620 105.216 108.800 0.060 0.000 2.212 68 G HA2 -0.408 nan 3.960 nan 0.000 0.266 68 G HA3 -0.408 nan 3.960 nan 0.000 0.266 68 G C -0.733 174.084 174.900 -0.138 0.000 0.978 68 G CA 0.113 45.185 45.100 -0.046 0.000 0.632 68 G HN 0.349 8.669 8.290 0.050 0.000 0.537 69 H N 2.421 121.491 119.070 0.001 0.000 2.489 69 H HA 0.106 nan 4.556 nan 0.000 0.322 69 H C -0.930 174.398 175.328 0.001 0.000 1.091 69 H CA -0.699 55.350 56.048 0.001 0.000 1.291 69 H CB 1.405 31.168 29.762 0.002 0.000 1.436 69 H HN 0.263 8.505 8.280 0.276 0.204 0.480 70 K N 4.187 124.644 120.400 0.095 0.000 2.249 70 K HA 0.298 nan 4.320 nan 0.000 0.280 70 K C -1.282 175.355 176.600 0.061 0.000 1.033 70 K CA -0.037 56.285 56.287 0.059 0.000 0.946 70 K CB 0.901 33.418 32.500 0.029 0.000 1.005 70 K HN 0.469 8.759 8.250 0.065 0.000 0.469 71 A N 3.850 126.696 122.820 0.043 0.000 2.475 71 A HA 0.632 nan 4.320 nan 0.000 0.301 71 A C -2.238 175.362 177.584 0.026 0.000 1.059 71 A CA -1.392 50.665 52.037 0.034 0.000 0.710 71 A CB 3.859 22.877 19.000 0.030 0.000 1.288 71 A HN 1.139 9.205 8.150 0.038 0.107 0.408 72 I N 0.896 121.481 120.570 0.026 0.000 2.439 72 I HA 0.550 nan 4.170 nan 0.000 0.283 72 I C -0.831 175.304 176.117 0.029 0.000 1.023 72 I CA -0.703 60.612 61.300 0.026 0.000 1.100 72 I CB 1.110 39.125 38.000 0.025 0.000 1.238 72 I HN 0.366 8.928 8.210 0.026 -0.336 0.445 73 G N 5.535 114.355 108.800 0.034 0.000 2.561 73 G HA2 0.111 nan 3.960 nan 0.000 0.310 73 G HA3 0.111 nan 3.960 nan 0.000 0.310 73 G C -2.736 172.195 174.900 0.052 0.000 1.292 73 G CA 0.226 45.349 45.100 0.039 0.000 0.811 73 G HN 0.418 8.633 8.290 0.032 0.095 0.482 74 T N 1.622 116.209 114.554 0.054 0.000 2.814 74 T HA 0.250 nan 4.350 nan 0.000 0.297 74 T C -0.499 174.245 174.700 0.072 0.000 0.956 74 T CA 1.212 63.356 62.100 0.074 0.000 1.123 74 T CB 0.250 69.158 68.868 0.066 0.000 0.902 74 T HN -0.148 8.119 8.240 0.045 0.000 0.528 75 V N 8.195 128.172 119.914 0.104 0.000 2.495 75 V HA 0.491 nan 4.120 nan 0.000 0.298 75 V C -1.553 174.622 176.094 0.136 0.000 1.031 75 V CA -1.032 61.322 62.300 0.090 0.000 0.871 75 V CB 2.670 34.525 31.823 0.053 0.000 0.988 75 V HN 1.102 9.275 8.190 0.146 0.104 0.432 76 L N 6.141 127.414 121.223 0.085 0.000 2.295 76 L HA 0.725 nan 4.340 nan 0.000 0.285 76 L C -1.312 175.590 176.870 0.054 0.000 1.035 76 L CA -0.803 54.085 54.840 0.079 0.000 0.806 76 L CB 1.203 43.289 42.059 0.045 0.000 1.214 76 L HN 0.741 8.900 8.230 0.055 0.104 0.426 77 V N 2.301 122.247 119.914 0.052 0.000 2.459 77 V HA 0.782 nan 4.120 nan 0.000 0.295 77 V C -0.944 175.116 176.094 -0.057 0.000 1.029 77 V CA -1.544 60.752 62.300 -0.006 0.000 0.874 77 V CB 1.451 33.278 31.823 0.006 0.000 0.985 77 V HN 0.672 8.908 8.190 0.076 0.000 0.438 78 G N 3.772 112.543 108.800 -0.048 0.000 2.430 78 G HA2 0.452 nan 3.960 nan 0.000 0.300 78 G HA3 0.452 nan 3.960 nan 0.000 0.300 78 G C -3.434 171.445 174.900 -0.034 0.000 1.330 78 G CA 0.558 45.627 45.100 -0.051 0.000 0.813 78 G HN 0.746 9.013 8.290 -0.038 0.000 0.487 79 P HA 0.094 nan 4.420 nan 0.000 0.226 79 P C -1.429 175.862 177.300 -0.016 0.000 1.783 79 P CA -0.648 62.441 63.100 -0.019 0.000 0.980 79 P CB -1.740 29.953 31.700 -0.013 0.000 1.967 80 T N 2.650 117.193 114.554 -0.019 0.000 2.869 80 T HA 0.277 nan 4.350 nan 0.000 0.295 80 T C -0.435 174.254 174.700 -0.018 0.000 0.987 80 T CA -2.841 59.247 62.100 -0.019 0.000 1.109 80 T CB 0.667 69.524 68.868 -0.019 0.000 0.932 80 T HN -0.129 8.016 8.240 -0.022 0.082 0.518 81 P HA -0.065 nan 4.420 nan 0.000 0.218 81 P C -1.771 175.520 177.300 -0.016 0.000 1.148 81 P CA 1.012 64.102 63.100 -0.016 0.000 0.822 81 P CB 0.248 31.938 31.700 -0.017 0.000 0.784 82 V N -3.116 116.788 119.914 -0.017 0.000 2.932 82 V HA 0.147 nan 4.120 nan 0.000 0.307 82 V C -2.292 173.791 176.094 -0.017 0.000 1.147 82 V CA -2.026 60.264 62.300 -0.016 0.000 0.951 82 V CB 3.477 35.291 31.823 -0.016 0.000 1.031 82 V HN -0.693 7.456 8.190 -0.019 0.030 0.426 83 N N 5.901 124.591 118.700 -0.016 0.000 2.468 83 N HA 0.315 nan 4.740 nan 0.000 0.265 83 N C -1.093 174.409 175.510 -0.015 0.000 1.199 83 N CA 0.680 53.720 53.050 -0.016 0.000 0.928 83 N CB 0.040 38.517 38.487 -0.017 0.000 1.059 83 N HN 0.438 8.809 8.380 -0.015 0.000 0.467 84 I N 4.571 125.132 120.570 -0.014 0.000 2.378 84 I HA 0.544 nan 4.170 nan 0.000 0.291 84 I C -0.969 175.142 176.117 -0.011 0.000 0.992 84 I CA -2.096 59.196 61.300 -0.014 0.000 1.154 84 I CB 1.122 39.113 38.000 -0.016 0.000 1.315 84 I HN 0.992 9.082 8.210 -0.014 0.111 0.448 85 I N 8.243 128.807 120.570 -0.011 0.000 2.297 85 I HA 0.294 nan 4.170 nan 0.000 0.291 85 I C -0.681 175.430 176.117 -0.010 0.000 1.033 85 I CA -2.423 58.872 61.300 -0.009 0.000 1.253 85 I CB -1.072 36.923 38.000 -0.009 0.000 1.396 85 I HN 0.913 9.010 8.210 -0.013 0.104 0.476 86 G N 5.211 114.007 108.800 -0.006 0.000 2.537 86 G HA2 0.498 nan 3.960 nan 0.000 0.297 86 G HA3 0.498 nan 3.960 nan 0.000 0.297 86 G C 0.449 175.346 174.900 -0.005 0.000 1.310 86 G CA -1.542 43.554 45.100 -0.006 0.000 1.027 86 G HN 0.172 8.460 8.290 -0.002 0.000 0.505 87 R N -0.063 120.434 120.500 -0.004 0.000 2.193 87 R HA -0.457 nan 4.340 nan 0.000 0.229 87 R C 2.585 178.885 176.300 0.001 0.000 1.110 87 R CA 3.848 59.946 56.100 -0.003 0.000 0.988 87 R CB -0.239 30.059 30.300 -0.002 0.000 0.871 87 R HN 0.607 8.874 8.270 -0.005 0.000 0.458 88 N N -0.335 118.368 118.700 0.005 0.000 2.149 88 N HA -0.265 nan 4.740 nan 0.000 0.188 88 N C 1.207 176.723 175.510 0.009 0.000 1.019 88 N CA 2.941 55.997 53.050 0.010 0.000 0.857 88 N CB -0.733 37.764 38.487 0.016 0.000 0.997 88 N HN -0.442 7.913 8.380 0.006 0.029 0.426 89 L N -1.870 119.357 121.223 0.006 0.000 2.357 89 L HA 0.066 nan 4.340 nan 0.000 0.211 89 L C 1.534 178.401 176.870 -0.004 0.000 1.075 89 L CA 1.420 56.263 54.840 0.005 0.000 0.830 89 L CB 0.365 42.428 42.059 0.007 0.000 0.996 89 L HN -0.850 7.375 8.230 0.005 0.009 0.467 90 L N -1.218 119.999 121.223 -0.011 0.000 2.127 90 L HA -0.490 nan 4.340 nan 0.000 0.211 90 L C 1.877 178.733 176.870 -0.023 0.000 1.089 90 L CA 3.663 58.489 54.840 -0.023 0.000 0.757 90 L CB -0.740 41.306 42.059 -0.022 0.000 0.899 90 L HN 0.069 8.295 8.230 -0.008 0.000 0.434 91 T N -4.214 110.333 114.554 -0.012 0.000 2.867 91 T HA -0.300 nan 4.350 nan 0.000 0.268 91 T C 2.857 177.553 174.700 -0.007 0.000 1.057 91 T CA 3.383 65.477 62.100 -0.010 0.000 1.136 91 T CB -0.651 68.216 68.868 -0.003 0.000 0.874 91 T HN -0.220 8.012 8.240 -0.008 0.003 0.466 92 Q N 2.062 121.861 119.800 -0.001 0.000 2.119 92 Q HA -0.198 nan 4.340 nan 0.000 0.201 92 Q C 1.709 177.714 176.000 0.008 0.000 0.972 92 Q CA 2.625 58.433 55.803 0.008 0.000 0.847 92 Q CB 0.037 28.785 28.738 0.016 0.000 0.903 92 Q HN -0.592 7.568 8.270 -0.001 0.109 0.433 93 I N -8.869 111.693 120.570 -0.013 0.000 3.680 93 I HA 0.016 nan 4.170 nan 0.000 0.306 93 I C 0.259 176.318 176.117 -0.096 0.000 1.260 93 I CA -0.357 60.913 61.300 -0.051 0.000 1.201 93 I CB -0.527 37.407 38.000 -0.109 0.000 1.009 93 I HN -0.725 7.475 8.210 -0.016 0.000 0.467 94 G N -0.314 108.456 108.800 -0.050 0.000 2.160 94 G HA2 -0.360 nan 3.960 nan 0.000 0.244 94 G HA3 -0.360 nan 3.960 nan 0.000 0.244 94 G C -0.342 174.521 174.900 -0.062 0.000 1.022 94 G CA 0.158 45.230 45.100 -0.046 0.000 0.741 94 G HN -0.635 7.446 8.290 -0.029 0.191 0.508 95 C N 1.049 120.311 119.300 -0.064 0.000 2.576 95 C HA 0.148 nan 4.460 nan 0.000 0.401 95 C C 0.225 175.195 174.990 -0.033 0.000 1.314 95 C CA 0.662 59.646 59.018 -0.057 0.000 1.855 95 C CB -0.807 26.900 27.740 -0.055 0.000 2.537 95 C HN -0.328 7.844 8.230 -0.059 0.022 0.578 96 T N 4.566 119.103 114.554 -0.027 0.000 2.916 96 T HA 0.229 nan 4.350 nan 0.000 0.292 96 T C -1.244 173.456 174.700 -0.000 0.000 1.064 96 T CA -1.474 60.617 62.100 -0.014 0.000 1.011 96 T CB 1.996 70.853 68.868 -0.018 0.000 1.152 96 T HN 0.116 8.336 8.240 -0.033 0.000 0.510 97 L N 1.867 123.100 121.223 0.017 0.000 2.275 97 L HA 0.232 nan 4.340 nan 0.000 0.288 97 L C -0.567 176.343 176.870 0.066 0.000 1.046 97 L CA -0.552 54.322 54.840 0.057 0.000 0.805 97 L CB 0.741 42.859 42.059 0.099 0.000 1.193 97 L HN 0.250 8.488 8.230 0.013 0.000 0.426 98 N N 3.468 122.222 118.700 0.089 0.000 2.284 98 N HA 0.440 nan 4.740 nan 0.000 0.300 98 N C -1.537 174.086 175.510 0.188 0.000 1.047 98 N CA -0.198 52.878 53.050 0.043 0.000 0.821 98 N CB 1.961 40.448 38.487 -0.001 0.000 1.337 98 N HN 0.248 8.679 8.380 0.085 0.000 0.482 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 8.011 8.300 -0.482 0.000 0.574