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 1hvj_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 31.720 31.700 0.033 0.000 0.726 2 Q N 0.595 120.410 119.800 0.025 0.000 2.333 2 Q HA 0.356 nan 4.340 nan 0.000 0.265 2 Q C -0.765 175.254 176.000 0.032 0.000 0.989 2 Q CA -0.188 55.629 55.803 0.025 0.000 0.842 2 Q CB 1.087 29.844 28.738 0.031 0.000 1.262 2 Q HN 0.094 8.383 8.270 0.030 0.000 0.451 3 I N 5.610 126.193 120.570 0.022 0.000 2.339 3 I HA 0.157 nan 4.170 nan 0.000 0.290 3 I C -0.241 175.888 176.117 0.021 0.000 0.994 3 I CA -0.457 60.858 61.300 0.026 0.000 1.191 3 I CB 0.772 38.779 38.000 0.012 0.000 1.343 3 I HN 0.188 8.405 8.210 0.012 0.000 0.458 4 T N 4.001 118.587 114.554 0.053 0.000 2.849 4 T HA 0.216 nan 4.350 nan 0.000 0.284 4 T C 0.029 174.699 174.700 -0.050 0.000 1.004 4 T CA -1.023 61.093 62.100 0.026 0.000 1.021 4 T CB 1.047 70.041 68.868 0.210 0.000 1.013 4 T HN 0.149 8.437 8.240 0.081 0.000 0.527 5 L N -0.292 120.775 121.223 -0.260 0.000 2.928 5 L HA 0.374 nan 4.340 nan 0.000 0.246 5 L C 0.222 176.929 176.870 -0.272 0.000 1.239 5 L CA 0.021 54.712 54.840 -0.249 0.000 1.035 5 L CB -0.524 41.369 42.059 -0.277 0.000 1.360 5 L HN 0.484 8.453 8.230 -0.436 0.000 0.529 6 W N -0.326 120.969 121.300 -0.007 0.000 2.418 6 W HA -0.211 nan 4.660 nan 0.000 0.292 6 W C 0.530 177.044 176.519 -0.009 0.000 1.213 6 W CA 0.895 58.236 57.345 -0.008 0.000 1.283 6 W CB 0.116 29.573 29.460 -0.006 0.000 1.119 6 W HN 0.124 8.245 8.180 0.033 0.078 0.542 7 Q N -1.392 118.534 119.800 0.210 0.000 2.333 7 Q HA 0.299 nan 4.340 nan 0.000 0.266 7 Q C -1.102 174.926 176.000 0.047 0.000 1.053 7 Q CA -1.568 54.299 55.803 0.106 0.000 0.890 7 Q CB 1.196 29.992 28.738 0.096 0.000 1.337 7 Q HN -0.604 7.807 8.270 0.236 0.000 0.474 8 R N 0.507 121.024 120.500 0.028 0.000 2.538 8 R HA 0.039 nan 4.340 nan 0.000 0.282 8 R C -1.186 175.119 176.300 0.007 0.000 1.009 8 R CA -1.039 55.065 56.100 0.007 0.000 1.063 8 R CB -0.616 29.687 30.300 0.004 0.000 0.945 8 R HN 0.357 8.647 8.270 0.033 0.000 0.414 9 P HA 0.107 nan 4.420 nan 0.000 0.237 9 P C -2.001 175.298 177.300 -0.002 0.000 1.788 9 P CA -0.412 62.687 63.100 -0.003 0.000 1.061 9 P CB -1.065 30.626 31.700 -0.015 0.000 1.967 10 L N 2.685 123.911 121.223 0.005 0.000 2.276 10 L HA 0.651 nan 4.340 nan 0.000 0.286 10 L C -0.003 176.871 176.870 0.007 0.000 1.061 10 L CA -0.191 54.652 54.840 0.004 0.000 0.807 10 L CB 0.607 42.669 42.059 0.006 0.000 1.177 10 L HN -0.247 7.929 8.230 0.010 0.060 0.429 11 V N -0.811 119.107 119.914 0.005 0.000 3.155 11 V HA 0.607 nan 4.120 nan 0.000 0.313 11 V C -1.077 175.023 176.094 0.009 0.000 1.162 11 V CA -3.239 59.066 62.300 0.010 0.000 1.048 11 V CB 3.657 35.487 31.823 0.011 0.000 1.092 11 V HN 0.765 8.852 8.190 0.002 0.105 0.447 12 T N 3.592 118.153 114.554 0.013 0.000 2.817 12 T HA 0.647 nan 4.350 nan 0.000 0.293 12 T C -0.739 173.968 174.700 0.013 0.000 0.964 12 T CA 1.070 63.176 62.100 0.010 0.000 1.085 12 T CB -0.612 68.262 68.868 0.011 0.000 0.921 12 T HN 0.438 8.688 8.240 0.017 0.000 0.502 13 I N 0.016 120.590 120.570 0.007 0.000 2.648 13 I HA 0.998 nan 4.170 nan 0.000 0.304 13 I C -2.218 173.900 176.117 0.001 0.000 1.009 13 I CA -2.497 58.807 61.300 0.007 0.000 1.114 13 I CB 2.413 40.414 38.000 0.002 0.000 1.293 13 I HN 0.961 9.060 8.210 0.002 0.113 0.449 14 K N 2.905 123.306 120.400 0.003 0.000 2.244 14 K HA 0.834 nan 4.320 nan 0.000 0.260 14 K C -2.321 174.272 176.600 -0.011 0.000 0.951 14 K CA -1.418 54.866 56.287 -0.005 0.000 0.826 14 K CB 3.414 35.912 32.500 -0.003 0.000 1.108 14 K HN 0.558 8.702 8.250 0.009 0.111 0.433 15 I N 4.804 125.361 120.570 -0.021 0.000 2.722 15 I HA 0.282 nan 4.170 nan 0.000 0.292 15 I C -1.182 174.908 176.117 -0.045 0.000 1.267 15 I CA -0.853 60.427 61.300 -0.034 0.000 1.036 15 I CB 3.103 41.077 38.000 -0.043 0.000 1.281 15 I HN 0.796 8.993 8.210 -0.021 0.000 0.423 16 G N 7.999 116.769 108.800 -0.050 0.000 2.296 16 G HA2 -0.468 nan 3.960 nan 0.000 0.282 16 G HA3 -0.468 nan 3.960 nan 0.000 0.282 16 G C 0.245 175.124 174.900 -0.035 0.000 1.014 16 G CA 1.252 46.320 45.100 -0.052 0.000 0.812 16 G HN 1.080 9.342 8.290 -0.047 0.000 0.508 17 G N -2.930 105.854 108.800 -0.026 0.000 2.245 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 0.226 175.114 174.900 -0.019 0.000 0.985 17 G CA 0.136 45.225 45.100 -0.019 0.000 0.625 17 G HN 0.203 8.457 8.290 -0.025 0.021 0.536 18 Q N 0.263 120.048 119.800 -0.024 0.000 2.260 18 Q HA 0.167 nan 4.340 nan 0.000 0.238 18 Q C -0.851 175.138 176.000 -0.017 0.000 0.948 18 Q CA -1.228 54.562 55.803 -0.021 0.000 0.895 18 Q CB 1.270 29.992 28.738 -0.027 0.000 1.218 18 Q HN 0.166 8.226 8.270 -0.031 0.191 0.470 19 L N 1.541 122.756 121.223 -0.013 0.000 2.275 19 L HA 0.377 nan 4.340 nan 0.000 0.288 19 L C -0.474 176.390 176.870 -0.011 0.000 1.046 19 L CA -0.339 54.495 54.840 -0.010 0.000 0.805 19 L CB 0.649 42.704 42.059 -0.006 0.000 1.193 19 L HN 0.219 8.441 8.230 -0.013 0.000 0.426 20 K N 4.856 125.250 120.400 -0.010 0.000 2.444 20 K HA 0.396 nan 4.320 nan 0.000 0.252 20 K C -1.752 174.844 176.600 -0.006 0.000 0.993 20 K CA -2.150 54.131 56.287 -0.010 0.000 0.847 20 K CB 4.032 36.523 32.500 -0.015 0.000 1.340 20 K HN 0.608 8.853 8.250 -0.009 0.000 0.446 21 E N 0.377 120.574 120.200 -0.005 0.000 2.231 21 E HA 0.651 nan 4.350 nan 0.000 0.277 21 E C -1.400 175.197 176.600 -0.005 0.000 0.999 21 E CA -0.530 55.868 56.400 -0.003 0.000 0.827 21 E CB 2.232 31.931 29.700 -0.001 0.000 1.101 21 E HN 0.314 8.669 8.360 -0.007 0.000 0.393 22 A N 1.282 124.100 122.820 -0.003 0.000 2.566 22 A HA 0.755 nan 4.320 nan 0.000 0.292 22 A C -2.756 174.824 177.584 -0.005 0.000 1.112 22 A CA -1.442 50.592 52.037 -0.005 0.000 0.707 22 A CB 3.895 22.892 19.000 -0.006 0.000 1.302 22 A HN 1.052 9.089 8.150 -0.001 0.113 0.409 23 L N -0.036 121.183 121.223 -0.008 0.000 2.264 23 L HA 0.707 nan 4.340 nan 0.000 0.289 23 L C -1.485 175.378 176.870 -0.012 0.000 1.044 23 L CA -1.765 53.069 54.840 -0.010 0.000 0.807 23 L CB 2.241 44.293 42.059 -0.012 0.000 1.192 23 L HN 0.773 8.881 8.230 -0.009 0.117 0.425 24 L N 7.275 128.490 121.223 -0.013 0.000 2.407 24 L HA 0.063 nan 4.340 nan 0.000 0.282 24 L C -0.929 175.929 176.870 -0.020 0.000 1.110 24 L CA 0.363 55.193 54.840 -0.017 0.000 0.863 24 L CB -0.769 41.279 42.059 -0.019 0.000 1.207 24 L HN 0.874 8.991 8.230 -0.012 0.106 0.454 25 D N 5.207 125.596 120.400 -0.019 0.000 2.438 25 D HA 0.288 nan 4.640 nan 0.000 0.257 25 D C 0.794 177.082 176.300 -0.019 0.000 1.148 25 D CA -1.245 52.742 54.000 -0.021 0.000 0.902 25 D CB 1.428 42.216 40.800 -0.020 0.000 1.062 25 D HN 0.234 8.594 8.370 -0.016 0.000 0.518 26 T N 0.631 115.173 114.554 -0.021 0.000 2.946 26 T HA -0.132 nan 4.350 nan 0.000 0.271 26 T C 1.091 175.781 174.700 -0.017 0.000 1.104 26 T CA 2.042 64.132 62.100 -0.017 0.000 1.114 26 T CB -0.371 68.488 68.868 -0.015 0.000 0.867 26 T HN 0.280 8.505 8.240 -0.024 0.000 0.513 27 G N 0.822 109.609 108.800 -0.023 0.000 2.985 27 G HA2 0.010 nan 3.960 nan 0.000 0.209 27 G HA3 0.010 nan 3.960 nan 0.000 0.209 27 G C -1.462 173.425 174.900 -0.022 0.000 1.165 27 G CA -0.420 44.666 45.100 -0.024 0.000 0.776 27 G HN -0.509 7.883 8.290 -0.026 -0.117 0.541 28 A N 0.344 123.154 122.820 -0.018 0.000 2.304 28 A HA 0.338 nan 4.320 nan 0.000 0.323 28 A C -0.714 176.866 177.584 -0.007 0.000 1.195 28 A CA -1.297 50.731 52.037 -0.014 0.000 0.826 28 A CB 1.586 20.578 19.000 -0.014 0.000 1.184 28 A HN -0.411 7.552 8.150 -0.017 0.176 0.496 29 D N 3.046 123.444 120.400 -0.003 0.000 2.224 29 D HA -0.200 nan 4.640 nan 0.000 0.205 29 D C -0.299 176.007 176.300 0.009 0.000 0.965 29 D CA 2.077 56.080 54.000 0.004 0.000 0.852 29 D CB 0.186 40.992 40.800 0.010 0.000 0.947 29 D HN 0.592 8.958 8.370 -0.007 0.000 0.494 30 D N -4.008 116.398 120.400 0.010 0.000 2.493 30 D HA 0.177 nan 4.640 nan 0.000 0.239 30 D C -0.822 175.486 176.300 0.013 0.000 1.049 30 D CA -1.001 53.009 54.000 0.016 0.000 1.008 30 D CB 2.996 43.811 40.800 0.024 0.000 1.398 30 D HN -0.586 7.747 8.370 0.005 0.039 0.513 31 T N 2.283 116.848 114.554 0.019 0.000 2.749 31 T HA 0.258 nan 4.350 nan 0.000 0.287 31 T C -1.134 173.578 174.700 0.020 0.000 0.970 31 T CA 0.019 62.129 62.100 0.016 0.000 0.980 31 T CB 0.624 69.502 68.868 0.018 0.000 0.924 31 T HN 0.412 8.701 8.240 0.026 -0.034 0.456 32 V N 7.585 127.505 119.914 0.010 0.000 2.444 32 V HA 0.874 nan 4.120 nan 0.000 0.294 32 V C -1.671 174.423 176.094 -0.001 0.000 1.022 32 V CA -0.862 61.443 62.300 0.009 0.000 0.850 32 V CB 1.187 33.012 31.823 0.003 0.000 0.992 32 V HN 0.563 8.756 8.190 0.004 0.000 0.426 33 L N 4.696 125.917 121.223 -0.002 0.000 2.322 33 L HA 0.781 nan 4.340 nan 0.000 0.269 33 L C -0.477 176.381 176.870 -0.021 0.000 1.012 33 L CA -1.993 52.839 54.840 -0.014 0.000 0.815 33 L CB 2.718 44.763 42.059 -0.023 0.000 1.295 33 L HN 1.207 9.329 8.230 0.006 0.112 0.438 34 E N 0.876 121.062 120.200 -0.024 0.000 2.458 34 E HA -0.260 nan 4.350 nan 0.000 0.264 34 E C -0.874 175.704 176.600 -0.037 0.000 1.097 34 E CA 0.077 56.461 56.400 -0.027 0.000 0.973 34 E CB 0.389 30.075 29.700 -0.024 0.000 0.963 34 E HN 0.605 9.398 8.360 -0.022 -0.447 0.451 35 E N 2.037 122.214 120.200 -0.039 0.000 2.558 35 E HA -0.206 nan 4.350 nan 0.000 0.255 35 E C -1.617 174.952 176.600 -0.052 0.000 0.968 35 E CA 1.486 57.855 56.400 -0.051 0.000 0.939 35 E CB 0.225 29.895 29.700 -0.051 0.000 0.921 35 E HN 0.295 8.635 8.360 -0.033 0.000 0.477 36 M N -0.023 119.537 119.600 -0.066 0.000 2.643 36 M HA 0.220 nan 4.480 nan 0.000 0.276 36 M C -1.829 174.421 176.300 -0.084 0.000 1.200 36 M CA -1.277 53.982 55.300 -0.070 0.000 0.863 36 M CB 3.553 36.106 32.600 -0.079 0.000 1.711 36 M HN -0.556 7.690 8.290 -0.073 0.000 0.492 37 S N 0.980 116.642 115.700 -0.064 0.000 2.416 37 S HA 0.283 nan 4.470 nan 0.000 0.287 37 S C -0.983 173.549 174.600 -0.113 0.000 1.139 37 S CA -0.139 58.029 58.200 -0.052 0.000 1.058 37 S CB -0.223 62.975 63.200 -0.003 0.000 0.967 37 S HN 0.322 8.602 8.310 -0.050 0.000 0.495 38 L N 5.266 126.353 121.223 -0.227 0.000 2.334 38 L HA 0.485 nan 4.340 nan 0.000 0.275 38 L C -1.503 175.294 176.870 -0.122 0.000 1.036 38 L CA -3.276 51.357 54.840 -0.344 0.000 0.807 38 L CB 0.729 42.249 42.059 -0.899 0.000 1.231 38 L HN -0.050 8.049 8.230 -0.218 0.000 0.438 39 P HA 0.012 nan 4.420 nan 0.000 0.268 39 P C -0.556 176.850 177.300 0.176 0.000 1.205 39 P CA 0.263 63.403 63.100 0.068 0.000 0.771 39 P CB 0.327 32.046 31.700 0.031 0.000 0.858 40 G N 1.085 110.034 108.800 0.248 0.000 2.440 40 G HA2 -0.155 nan 3.960 nan 0.000 0.684 40 G HA3 -0.155 nan 3.960 nan 0.000 0.684 40 G C -1.674 173.438 174.900 0.353 0.000 1.309 40 G CA -0.718 44.561 45.100 0.298 0.000 0.931 40 G HN -0.099 8.316 8.290 0.208 0.000 0.612 41 R N 0.466 121.079 120.500 0.188 0.000 2.500 41 R HA 0.313 nan 4.340 nan 0.000 0.275 41 R C -0.727 175.560 176.300 -0.021 0.000 1.051 41 R CA -0.359 55.758 56.100 0.029 0.000 1.088 41 R CB 0.816 31.085 30.300 -0.052 0.000 1.063 41 R HN 0.160 8.531 8.270 0.169 0.000 0.511 42 W N -1.760 119.384 121.300 -0.260 0.000 3.083 42 W HA 0.382 nan 4.660 nan 0.000 0.333 42 W C -1.824 174.541 176.519 -0.256 0.000 1.217 42 W CA -2.177 54.896 57.345 -0.454 0.000 1.170 42 W CB 1.800 30.658 29.460 -1.004 0.000 1.437 42 W HN -0.154 7.617 8.180 -0.682 0.000 0.557 43 K N 0.514 120.987 120.400 0.122 0.000 2.221 43 K HA 0.530 nan 4.320 nan 0.000 0.258 43 K C -1.934 174.859 176.600 0.322 0.000 0.944 43 K CA -3.521 52.818 56.287 0.086 0.000 0.823 43 K CB 1.021 33.533 32.500 0.020 0.000 1.113 43 K HN 0.165 8.480 8.250 0.109 0.000 0.431 44 P HA 0.091 nan 4.420 nan 0.000 0.271 44 P C -1.408 175.975 177.300 0.139 0.000 1.226 44 P CA -0.071 63.211 63.100 0.303 0.000 0.765 44 P CB 0.273 32.131 31.700 0.262 0.000 0.835 45 K N 5.190 125.657 120.400 0.112 0.000 2.480 45 K HA 0.353 nan 4.320 nan 0.000 0.258 45 K C -1.700 174.943 176.600 0.071 0.000 0.990 45 K CA -1.869 54.463 56.287 0.075 0.000 0.857 45 K CB 3.936 36.479 32.500 0.072 0.000 1.384 45 K HN 0.850 9.067 8.250 0.117 0.104 0.446 46 M N -0.125 119.518 119.600 0.070 0.000 2.508 46 M HA 0.696 nan 4.480 nan 0.000 0.327 46 M C -0.452 175.961 176.300 0.189 0.000 1.160 46 M CA -1.085 54.285 55.300 0.117 0.000 0.980 46 M CB 2.090 34.731 32.600 0.069 0.000 1.693 46 M HN 0.153 8.476 8.290 0.055 0.000 0.452 47 I N -3.663 117.051 120.570 0.240 0.000 2.769 47 I HA 0.507 nan 4.170 nan 0.000 0.298 47 I C -2.094 174.094 176.117 0.118 0.000 1.128 47 I CA -1.237 60.185 61.300 0.205 0.000 1.031 47 I CB 3.381 41.432 38.000 0.086 0.000 1.235 47 I HN 0.896 9.237 8.210 0.217 0.000 0.423 48 G N 0.751 109.489 108.800 -0.103 0.000 2.685 48 G HA2 0.817 nan 3.960 nan 0.000 0.298 48 G HA3 0.817 nan 3.960 nan 0.000 0.298 48 G C -1.533 173.174 174.900 -0.322 0.000 1.277 48 G CA -1.606 43.166 45.100 -0.547 0.000 0.986 48 G HN 0.080 8.370 8.290 -0.001 0.000 0.487 49 G N -2.243 106.345 108.800 -0.354 0.000 2.604 49 G HA2 0.278 nan 3.960 nan 0.000 0.242 49 G HA3 0.278 nan 3.960 nan 0.000 0.242 49 G C -1.116 173.672 174.900 -0.186 0.000 1.208 49 G CA -0.150 44.825 45.100 -0.209 0.000 0.912 49 G HN 0.059 8.067 8.290 -0.471 0.000 0.502 50 I N 2.060 122.559 120.570 -0.120 0.000 2.668 50 I HA -0.166 nan 4.170 nan 0.000 0.285 50 I C 0.996 177.055 176.117 -0.096 0.000 1.168 50 I CA 1.909 63.152 61.300 -0.095 0.000 1.424 50 I CB -1.608 36.354 38.000 -0.065 0.000 1.377 50 I HN 0.371 8.521 8.210 -0.100 0.000 0.560 51 G N 7.173 115.920 108.800 -0.088 0.000 2.234 51 G HA2 -0.270 nan 3.960 nan 0.000 0.235 51 G HA3 -0.270 nan 3.960 nan 0.000 0.235 51 G C -0.806 174.049 174.900 -0.076 0.000 0.997 51 G CA -0.606 44.455 45.100 -0.065 0.000 0.623 51 G HN 0.640 8.880 8.290 -0.085 0.000 0.514 52 G N -0.183 108.518 108.800 -0.165 0.000 2.255 52 G HA2 -0.131 nan 3.960 nan 0.000 0.216 52 G HA3 -0.131 nan 3.960 nan 0.000 0.216 52 G C -2.792 171.875 174.900 -0.388 0.000 1.307 52 G CA -0.451 44.528 45.100 -0.202 0.000 1.162 52 G HN -0.482 7.606 8.290 -0.206 0.078 0.494 53 F N 1.257 121.207 119.950 0.001 0.000 2.495 53 F HA 0.765 nan 4.527 nan 0.000 0.327 53 F C -0.228 175.573 175.800 0.001 0.000 1.103 53 F CA -1.028 56.973 58.000 0.002 0.000 0.949 53 F CB 2.683 41.685 39.000 0.004 0.000 1.142 53 F HN -0.009 8.419 8.300 0.213 0.000 0.457 54 I N -1.138 119.540 120.570 0.179 0.000 2.603 54 I HA 0.513 nan 4.170 nan 0.000 0.300 54 I C -1.549 174.636 176.117 0.114 0.000 1.017 54 I CA -1.758 59.611 61.300 0.114 0.000 1.098 54 I CB 3.446 41.475 38.000 0.050 0.000 1.279 54 I HN 0.958 9.263 8.210 0.159 0.000 0.437 55 K N 3.729 124.173 120.400 0.074 0.000 2.276 55 K HA 0.447 nan 4.320 nan 0.000 0.283 55 K C -0.394 176.220 176.600 0.022 0.000 1.044 55 K CA 0.228 56.547 56.287 0.054 0.000 0.944 55 K CB 0.239 32.763 32.500 0.041 0.000 1.012 55 K HN 0.067 8.354 8.250 0.061 0.000 0.472 56 V N -1.133 118.794 119.914 0.022 0.000 3.141 56 V HA 0.638 nan 4.120 nan 0.000 0.312 56 V C -1.547 174.516 176.094 -0.052 0.000 1.157 56 V CA -3.216 59.072 62.300 -0.020 0.000 1.041 56 V CB 3.647 35.475 31.823 0.008 0.000 1.071 56 V HN 0.969 9.077 8.190 0.048 0.111 0.441 57 R N -1.130 119.274 120.500 -0.160 0.000 2.255 57 R HA 0.467 nan 4.340 nan 0.000 0.326 57 R C -1.242 175.011 176.300 -0.079 0.000 0.986 57 R CA -1.476 54.479 56.100 -0.243 0.000 0.847 57 R CB 1.379 31.195 30.300 -0.807 0.000 1.111 57 R HN 0.825 8.891 8.270 -0.151 0.113 0.452 58 Q N 5.620 125.436 119.800 0.028 0.000 2.307 58 Q HA 0.181 nan 4.340 nan 0.000 0.259 58 Q C -1.048 174.931 176.000 -0.035 0.000 0.998 58 Q CA -0.255 55.574 55.803 0.044 0.000 0.923 58 Q CB 1.483 30.262 28.738 0.068 0.000 1.196 58 Q HN 0.870 9.105 8.270 0.126 0.110 0.416 59 Y N 8.419 128.783 120.300 0.107 0.000 2.342 59 Y HA 0.141 nan 4.550 nan 0.000 0.338 59 Y C -1.536 174.408 175.900 0.073 0.000 0.965 59 Y CA -0.958 57.207 58.100 0.108 0.000 1.159 59 Y CB 1.281 39.787 38.460 0.076 0.000 1.157 59 Y HN 1.110 9.474 8.280 0.307 0.100 0.486 60 D N 2.477 122.997 120.400 0.199 0.000 2.313 60 D HA 0.019 nan 4.640 nan 0.000 0.247 60 D C -0.188 176.186 176.300 0.123 0.000 1.094 60 D CA 0.242 54.321 54.000 0.132 0.000 0.925 60 D CB 0.630 41.482 40.800 0.086 0.000 1.188 60 D HN 0.232 8.710 8.370 0.180 0.000 0.430 61 Q N -2.720 117.131 119.800 0.085 0.000 2.457 61 Q HA -0.394 nan 4.340 nan 0.000 0.283 61 Q C -0.546 175.491 176.000 0.062 0.000 1.234 61 Q CA 0.843 56.685 55.803 0.066 0.000 0.877 61 Q CB -0.622 28.149 28.738 0.056 0.000 1.250 61 Q HN 0.474 8.789 8.270 0.076 0.000 0.481 62 I N -0.606 120.003 120.570 0.066 0.000 2.441 62 I HA -0.046 nan 4.170 nan 0.000 0.287 62 I C -0.534 175.597 176.117 0.023 0.000 1.049 62 I CA -1.606 59.718 61.300 0.040 0.000 1.381 62 I CB 0.178 38.197 38.000 0.032 0.000 1.409 62 I HN -0.065 8.082 8.210 0.077 0.108 0.523 63 L N 8.351 129.581 121.223 0.012 0.000 2.290 63 L HA 0.599 nan 4.340 nan 0.000 0.284 63 L C -1.865 175.006 176.870 0.002 0.000 1.078 63 L CA -0.309 54.537 54.840 0.010 0.000 0.815 63 L CB 0.452 42.517 42.059 0.010 0.000 1.162 63 L HN 0.349 8.585 8.230 0.009 0.000 0.435 64 I N 5.844 126.419 120.570 0.009 0.000 2.686 64 I HA 0.578 nan 4.170 nan 0.000 0.295 64 I C -3.110 173.018 176.117 0.019 0.000 1.114 64 I CA -1.403 59.901 61.300 0.007 0.000 1.038 64 I CB 4.115 42.118 38.000 0.005 0.000 1.238 64 I HN 0.939 9.159 8.210 0.016 0.000 0.420 65 E N 7.682 127.892 120.200 0.018 0.000 2.191 65 E HA 0.693 nan 4.350 nan 0.000 0.263 65 E C -1.686 174.940 176.600 0.044 0.000 0.881 65 E CA -1.906 54.514 56.400 0.033 0.000 0.757 65 E CB 3.214 32.926 29.700 0.020 0.000 1.147 65 E HN 0.548 8.914 8.360 0.009 0.000 0.414 66 I N 6.161 126.776 120.570 0.074 0.000 2.354 66 I HA 0.274 nan 4.170 nan 0.000 0.286 66 I C -0.013 176.180 176.117 0.127 0.000 1.007 66 I CA -0.950 60.392 61.300 0.070 0.000 1.167 66 I CB 0.873 38.897 38.000 0.039 0.000 1.320 66 I HN 0.991 9.158 8.210 0.098 0.102 0.458 67 C N 10.272 129.630 119.300 0.096 0.000 3.744 67 C HA -0.327 nan 4.460 nan 0.000 0.290 67 C C 0.622 175.711 174.990 0.165 0.000 1.385 67 C CA 1.194 60.287 59.018 0.126 0.000 2.099 67 C CB -3.365 24.456 27.740 0.135 0.000 1.359 67 C HN 0.649 8.914 8.230 0.060 0.000 0.629 68 G N -3.824 105.020 108.800 0.073 0.000 2.168 68 G HA2 -0.391 nan 3.960 nan 0.000 0.263 68 G HA3 -0.391 nan 3.960 nan 0.000 0.263 68 G C -0.911 173.912 174.900 -0.128 0.000 0.977 68 G CA 0.191 45.275 45.100 -0.027 0.000 0.659 68 G HN 0.341 8.665 8.290 0.056 0.000 0.533 69 H N 1.326 120.398 119.070 0.002 0.000 2.459 69 H HA 0.135 nan 4.556 nan 0.000 0.332 69 H C -1.009 174.320 175.328 0.002 0.000 1.094 69 H CA -1.112 54.938 56.048 0.002 0.000 1.224 69 H CB 1.861 31.625 29.762 0.003 0.000 1.449 69 H HN -0.042 8.199 8.280 0.273 0.203 0.484 70 K N 4.742 125.196 120.400 0.091 0.000 2.298 70 K HA 0.217 nan 4.320 nan 0.000 0.280 70 K C -1.210 175.430 176.600 0.065 0.000 1.032 70 K CA 0.268 56.591 56.287 0.061 0.000 0.958 70 K CB 0.604 33.122 32.500 0.030 0.000 0.978 70 K HN 0.498 8.779 8.250 0.051 0.000 0.472 71 A N 4.214 127.062 122.820 0.048 0.000 2.414 71 A HA 0.607 nan 4.320 nan 0.000 0.306 71 A C -2.274 175.327 177.584 0.029 0.000 1.054 71 A CA -1.311 50.748 52.037 0.038 0.000 0.724 71 A CB 3.776 22.796 19.000 0.033 0.000 1.267 71 A HN 1.068 9.243 8.150 0.042 0.000 0.418 72 I N 1.896 122.483 120.570 0.028 0.000 2.439 72 I HA 0.589 nan 4.170 nan 0.000 0.283 72 I C -0.767 175.368 176.117 0.031 0.000 1.023 72 I CA -1.027 60.290 61.300 0.028 0.000 1.100 72 I CB 1.499 39.515 38.000 0.027 0.000 1.238 72 I HN 0.554 9.158 8.210 0.028 -0.378 0.445 73 G N 6.472 115.293 108.800 0.036 0.000 2.490 73 G HA2 0.235 nan 3.960 nan 0.000 0.308 73 G HA3 0.235 nan 3.960 nan 0.000 0.308 73 G C -2.322 172.611 174.900 0.055 0.000 1.286 73 G CA -0.081 45.044 45.100 0.041 0.000 0.825 73 G HN 0.264 8.479 8.290 0.035 0.096 0.479 74 T N 2.416 117.005 114.554 0.058 0.000 2.814 74 T HA 0.213 nan 4.350 nan 0.000 0.297 74 T C -0.312 174.434 174.700 0.077 0.000 0.956 74 T CA 1.431 63.578 62.100 0.078 0.000 1.123 74 T CB 0.103 69.012 68.868 0.069 0.000 0.902 74 T HN 0.141 8.410 8.240 0.048 0.000 0.528 75 V N 8.399 128.379 119.914 0.110 0.000 2.459 75 V HA 0.462 nan 4.120 nan 0.000 0.295 75 V C -1.391 174.791 176.094 0.146 0.000 1.029 75 V CA -1.108 61.252 62.300 0.100 0.000 0.874 75 V CB 2.307 34.171 31.823 0.068 0.000 0.985 75 V HN 1.048 9.328 8.190 0.150 0.000 0.438 76 L N 6.639 127.919 121.223 0.094 0.000 2.276 76 L HA 0.620 nan 4.340 nan 0.000 0.286 76 L C -1.262 175.650 176.870 0.070 0.000 1.061 76 L CA -0.453 54.440 54.840 0.088 0.000 0.807 76 L CB 0.548 42.639 42.059 0.054 0.000 1.177 76 L HN 0.845 9.009 8.230 0.065 0.106 0.429 77 V N 3.084 123.045 119.914 0.078 0.000 2.459 77 V HA 0.774 nan 4.120 nan 0.000 0.295 77 V C -0.849 175.220 176.094 -0.042 0.000 1.029 77 V CA -1.461 60.850 62.300 0.018 0.000 0.874 77 V CB 1.454 33.304 31.823 0.044 0.000 0.985 77 V HN 0.797 8.947 8.190 0.109 0.106 0.438 78 G N 3.986 112.763 108.800 -0.038 0.000 2.321 78 G HA2 0.358 nan 3.960 nan 0.000 0.296 78 G HA3 0.358 nan 3.960 nan 0.000 0.296 78 G C -3.499 171.383 174.900 -0.029 0.000 1.287 78 G CA 0.899 45.973 45.100 -0.045 0.000 0.846 78 G HN 0.944 9.217 8.290 -0.028 0.000 0.508 79 P HA 0.119 nan 4.420 nan 0.000 0.226 79 P C -1.474 175.819 177.300 -0.012 0.000 1.783 79 P CA -0.646 62.444 63.100 -0.016 0.000 0.980 79 P CB -1.707 29.986 31.700 -0.011 0.000 1.967 80 T N 2.555 117.101 114.554 -0.014 0.000 2.856 80 T HA 0.298 nan 4.350 nan 0.000 0.292 80 T C -0.446 174.245 174.700 -0.014 0.000 0.980 80 T CA -2.948 59.144 62.100 -0.014 0.000 1.091 80 T CB 0.715 69.575 68.868 -0.014 0.000 0.936 80 T HN -0.141 8.011 8.240 -0.016 0.078 0.503 81 P HA -0.072 nan 4.420 nan 0.000 0.217 81 P C -1.421 175.872 177.300 -0.013 0.000 1.148 81 P CA 0.753 63.845 63.100 -0.014 0.000 0.828 81 P CB 0.292 31.983 31.700 -0.015 0.000 0.783 82 V N -2.128 117.778 119.914 -0.014 0.000 2.971 82 V HA 0.162 nan 4.120 nan 0.000 0.309 82 V C -2.215 173.871 176.094 -0.013 0.000 1.130 82 V CA -1.675 60.617 62.300 -0.013 0.000 0.964 82 V CB 3.138 34.953 31.823 -0.013 0.000 1.029 82 V HN -0.707 7.448 8.190 -0.015 0.026 0.427 83 N N 5.361 124.053 118.700 -0.012 0.000 2.452 83 N HA 0.265 nan 4.740 nan 0.000 0.266 83 N C -0.997 174.507 175.510 -0.011 0.000 1.209 83 N CA 0.754 53.797 53.050 -0.012 0.000 0.929 83 N CB -0.134 38.346 38.487 -0.012 0.000 1.063 83 N HN 0.430 8.803 8.380 -0.012 0.000 0.472 84 I N 5.112 125.676 120.570 -0.010 0.000 2.362 84 I HA 0.506 nan 4.170 nan 0.000 0.289 84 I C -1.024 175.089 176.117 -0.006 0.000 0.994 84 I CA -2.082 59.212 61.300 -0.009 0.000 1.158 84 I CB 0.689 38.683 38.000 -0.011 0.000 1.315 84 I HN 1.034 9.133 8.210 -0.009 0.105 0.451 85 I N 8.510 129.076 120.570 -0.007 0.000 2.297 85 I HA 0.313 nan 4.170 nan 0.000 0.291 85 I C -0.720 175.393 176.117 -0.006 0.000 1.033 85 I CA -2.091 59.206 61.300 -0.005 0.000 1.253 85 I CB -1.021 36.975 38.000 -0.006 0.000 1.396 85 I HN 0.832 9.036 8.210 -0.009 0.000 0.476 86 G N 5.103 113.902 108.800 -0.002 0.000 2.557 86 G HA2 0.535 nan 3.960 nan 0.000 0.302 86 G HA3 0.535 nan 3.960 nan 0.000 0.302 86 G C 0.404 175.303 174.900 -0.002 0.000 1.311 86 G CA -1.635 43.463 45.100 -0.003 0.000 1.030 86 G HN 0.432 8.723 8.290 0.002 0.000 0.509 87 R N 0.163 120.662 120.500 -0.002 0.000 2.170 87 R HA -0.512 nan 4.340 nan 0.000 0.242 87 R C 2.416 178.718 176.300 0.003 0.000 1.145 87 R CA 4.127 60.227 56.100 -0.001 0.000 0.984 87 R CB -0.205 30.096 30.300 0.000 0.000 0.869 87 R HN 0.657 8.821 8.270 -0.003 0.104 0.455 88 N N -0.840 117.865 118.700 0.008 0.000 2.149 88 N HA -0.264 nan 4.740 nan 0.000 0.188 88 N C 1.891 177.407 175.510 0.012 0.000 1.019 88 N CA 3.012 56.069 53.050 0.012 0.000 0.857 88 N CB -0.691 37.808 38.487 0.019 0.000 0.997 88 N HN -0.437 7.926 8.380 0.009 0.022 0.426 89 L N -1.476 119.753 121.223 0.009 0.000 2.408 89 L HA 0.067 nan 4.340 nan 0.000 0.215 89 L C 1.538 178.406 176.870 -0.003 0.000 1.081 89 L CA 1.234 56.078 54.840 0.007 0.000 0.840 89 L CB 0.222 42.287 42.059 0.009 0.000 1.002 89 L HN -0.712 7.512 8.230 0.008 0.011 0.468 90 L N -0.897 120.321 121.223 -0.009 0.000 2.079 90 L HA -0.483 nan 4.340 nan 0.000 0.210 90 L C 1.874 178.731 176.870 -0.023 0.000 1.081 90 L CA 3.744 58.571 54.840 -0.022 0.000 0.752 90 L CB -0.686 41.360 42.059 -0.020 0.000 0.896 90 L HN 0.076 8.303 8.230 -0.006 0.000 0.433 91 T N -4.230 110.317 114.554 -0.011 0.000 2.746 91 T HA -0.367 nan 4.350 nan 0.000 0.267 91 T C 2.734 177.431 174.700 -0.005 0.000 1.039 91 T CA 3.348 65.443 62.100 -0.008 0.000 1.142 91 T CB -0.776 68.091 68.868 -0.001 0.000 0.866 91 T HN -0.379 7.857 8.240 -0.006 0.000 0.444 92 Q N 2.216 122.017 119.800 0.001 0.000 2.152 92 Q HA -0.282 nan 4.340 nan 0.000 0.206 92 Q C 1.648 177.654 176.000 0.010 0.000 0.985 92 Q CA 2.702 58.511 55.803 0.010 0.000 0.863 92 Q CB 0.015 28.763 28.738 0.017 0.000 0.904 92 Q HN -0.137 8.135 8.270 0.002 0.000 0.422 93 I N -9.368 111.194 120.570 -0.014 0.000 3.806 93 I HA 0.104 nan 4.170 nan 0.000 0.321 93 I C 0.232 176.295 176.117 -0.091 0.000 1.315 93 I CA -0.681 60.590 61.300 -0.049 0.000 1.148 93 I CB -0.483 37.450 38.000 -0.113 0.000 1.028 93 I HN -0.736 7.462 8.210 -0.019 0.000 0.415 94 G N -0.173 108.600 108.800 -0.045 0.000 2.176 94 G HA2 -0.373 nan 3.960 nan 0.000 0.252 94 G HA3 -0.373 nan 3.960 nan 0.000 0.252 94 G C -0.357 174.510 174.900 -0.055 0.000 1.024 94 G CA 0.287 45.363 45.100 -0.041 0.000 0.755 94 G HN -0.453 7.636 8.290 -0.024 0.187 0.507 95 C N 1.097 120.362 119.300 -0.059 0.000 2.576 95 C HA 0.138 nan 4.460 nan 0.000 0.401 95 C C 0.244 175.217 174.990 -0.030 0.000 1.314 95 C CA 0.756 59.742 59.018 -0.052 0.000 1.855 95 C CB -0.916 26.792 27.740 -0.052 0.000 2.537 95 C HN -0.241 7.933 8.230 -0.055 0.023 0.578 96 T N 4.623 119.163 114.554 -0.024 0.000 2.930 96 T HA 0.240 nan 4.350 nan 0.000 0.290 96 T C -1.157 173.544 174.700 0.002 0.000 1.052 96 T CA -1.480 60.614 62.100 -0.011 0.000 1.017 96 T CB 2.037 70.896 68.868 -0.014 0.000 1.137 96 T HN 0.106 8.328 8.240 -0.029 0.000 0.511 97 L N 1.729 122.964 121.223 0.022 0.000 2.292 97 L HA 0.216 nan 4.340 nan 0.000 0.284 97 L C -0.399 176.513 176.870 0.071 0.000 1.065 97 L CA -0.469 54.406 54.840 0.060 0.000 0.806 97 L CB 0.688 42.809 42.059 0.103 0.000 1.175 97 L HN 0.225 8.467 8.230 0.019 0.000 0.431 98 N N 2.876 121.633 118.700 0.095 0.000 2.238 98 N HA 0.412 nan 4.740 nan 0.000 0.302 98 N C -1.613 174.019 175.510 0.203 0.000 1.072 98 N CA -0.206 52.878 53.050 0.056 0.000 0.792 98 N CB 2.144 40.634 38.487 0.005 0.000 1.425 98 N HN 0.225 8.657 8.380 0.087 0.000 0.478 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 8.058 8.300 -0.404 0.000 0.574