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 1d4h_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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.773 120.584 119.800 0.018 0.000 2.333 2 Q HA 0.635 4.977 4.340 0.003 0.000 0.268 2 Q C -1.023 174.989 176.000 0.019 0.000 1.007 2 Q CA -0.645 55.167 55.803 0.015 0.000 0.810 2 Q CB 1.037 29.788 28.738 0.022 0.000 1.264 2 Q HN 0.374 nan 8.270 nan 0.000 0.452 3 I N 3.941 124.515 120.570 0.007 0.000 2.339 3 I HA 0.262 4.434 4.170 0.003 0.000 0.290 3 I C 0.536 176.649 176.117 -0.007 0.000 0.994 3 I CA -0.685 60.621 61.300 0.009 0.000 1.191 3 I CB 1.635 39.633 38.000 -0.002 0.000 1.343 3 I HN 0.647 nan 8.210 nan 0.000 0.458 4 T N 3.730 118.293 114.554 0.014 0.000 2.849 4 T HA 0.449 4.801 4.350 0.003 0.000 0.284 4 T C 0.480 175.122 174.700 -0.097 0.000 1.004 4 T CA -0.636 61.435 62.100 -0.049 0.000 1.021 4 T CB 1.356 70.269 68.868 0.076 0.000 1.013 4 T HN 0.475 nan 8.240 nan 0.000 0.527 5 L N 0.168 121.227 121.223 -0.273 0.000 2.872 5 L HA 0.314 4.656 4.340 0.003 0.000 0.245 5 L C 1.124 177.881 176.870 -0.187 0.000 1.211 5 L CA -0.564 54.149 54.840 -0.211 0.000 1.013 5 L CB -0.327 41.594 42.059 -0.230 0.000 1.326 5 L HN 0.780 nan 8.230 nan 0.000 0.525 6 W N 0.622 121.917 121.300 -0.009 0.000 2.374 6 W HA -0.099 4.563 4.660 0.003 0.000 0.288 6 W C 1.050 177.563 176.519 -0.010 0.000 1.218 6 W CA 0.142 57.481 57.345 -0.009 0.000 1.245 6 W CB 0.081 29.537 29.460 -0.006 0.000 1.126 6 W HN 0.208 nan 8.180 nan 0.000 0.545 7 Q N -1.066 118.853 119.800 0.198 0.000 2.496 7 Q HA 0.374 4.716 4.340 0.003 0.000 0.286 7 Q C -0.322 175.710 176.000 0.053 0.000 1.103 7 Q CA -0.971 54.899 55.803 0.111 0.000 0.813 7 Q CB 1.027 29.825 28.738 0.100 0.000 1.444 7 Q HN -0.135 nan 8.270 nan 0.000 0.443 8 R N 2.052 122.572 120.500 0.032 0.000 2.585 8 R HA 0.101 4.443 4.340 0.003 0.000 0.275 8 R C -1.899 174.408 176.300 0.010 0.000 1.018 8 R CA -0.945 55.161 56.100 0.011 0.000 1.072 8 R CB -0.049 30.255 30.300 0.007 0.000 0.953 8 R HN 0.380 nan 8.270 nan 0.000 0.419 9 P HA 0.076 nan 4.420 nan 0.000 0.244 9 P C -0.767 176.532 177.300 -0.002 0.000 1.769 9 P CA 0.183 63.281 63.100 -0.002 0.000 1.102 9 P CB 0.157 31.847 31.700 -0.016 0.000 1.937 10 L N 3.491 124.717 121.223 0.005 0.000 2.312 10 L HA 0.538 4.880 4.340 0.003 0.000 0.281 10 L C 0.859 177.732 176.870 0.006 0.000 1.070 10 L CA -0.847 53.995 54.840 0.003 0.000 0.805 10 L CB 1.646 43.708 42.059 0.006 0.000 1.174 10 L HN 0.138 nan 8.230 nan 0.000 0.434 11 V N -0.780 119.136 119.914 0.003 0.000 3.130 11 V HA 0.619 4.741 4.120 0.003 0.000 0.310 11 V C -0.196 175.902 176.094 0.007 0.000 1.158 11 V CA -0.647 61.657 62.300 0.007 0.000 1.029 11 V CB 1.952 33.778 31.823 0.006 0.000 1.057 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 3.951 118.512 114.554 0.011 0.000 2.845 12 T HA 0.721 5.073 4.350 0.003 0.000 0.288 12 T C -0.035 174.673 174.700 0.012 0.000 0.980 12 T CA 0.026 62.132 62.100 0.010 0.000 1.071 12 T CB 0.659 69.533 68.868 0.011 0.000 0.941 12 T HN 0.957 nan 8.240 nan 0.000 0.487 13 I N -0.419 120.155 120.570 0.006 0.000 2.892 13 I HA 0.774 4.946 4.170 0.003 0.000 0.306 13 I C -0.753 175.365 176.117 0.002 0.000 1.078 13 I CA -1.302 60.002 61.300 0.007 0.000 1.032 13 I CB 2.327 40.328 38.000 0.002 0.000 1.229 13 I HN 0.368 nan 8.210 nan 0.000 0.435 14 K N 4.807 125.208 120.400 0.003 0.000 2.463 14 K HA 0.681 5.003 4.320 0.003 0.000 0.255 14 K C -1.849 174.746 176.600 -0.008 0.000 0.942 14 K CA -0.663 55.623 56.287 -0.003 0.000 0.814 14 K CB 2.132 34.633 32.500 0.001 0.000 1.122 14 K HN 0.820 nan 8.250 nan 0.000 0.425 15 I N 2.909 123.469 120.570 -0.017 0.000 2.548 15 I HA 0.351 4.523 4.170 0.003 0.000 0.287 15 I C 0.246 176.342 176.117 -0.035 0.000 1.103 15 I CA 0.086 61.370 61.300 -0.026 0.000 1.049 15 I CB 1.642 39.621 38.000 -0.036 0.000 1.232 15 I HN 0.881 nan 8.210 nan 0.000 0.429 16 G N 4.641 113.421 108.800 -0.033 0.000 2.249 16 G HA2 -0.139 3.823 3.960 0.003 0.000 0.273 16 G HA3 -0.139 3.823 3.960 0.003 0.000 0.273 16 G C 1.024 175.909 174.900 -0.026 0.000 1.036 16 G CA 0.405 45.484 45.100 -0.036 0.000 0.824 16 G HN 2.097 nan 8.290 nan 0.000 0.504 17 G N -2.053 106.736 108.800 -0.019 0.000 2.162 17 G HA2 -0.239 3.723 3.960 0.003 0.000 0.260 17 G HA3 -0.239 3.723 3.960 0.003 0.000 0.260 17 G C 0.168 175.059 174.900 -0.015 0.000 0.976 17 G CA 1.164 46.256 45.100 -0.014 0.000 0.655 17 G HN 1.200 nan 8.290 nan 0.000 0.533 18 Q N -0.669 119.120 119.800 -0.019 0.000 2.309 18 Q HA 0.714 5.056 4.340 0.003 0.000 0.264 18 Q C 0.032 176.023 176.000 -0.016 0.000 1.008 18 Q CA -0.771 55.020 55.803 -0.019 0.000 0.853 18 Q CB 1.965 30.687 28.738 -0.026 0.000 1.314 18 Q HN 0.314 nan 8.270 nan 0.000 0.448 19 L N 2.413 123.629 121.223 -0.012 0.000 2.307 19 L HA 0.537 4.879 4.340 0.003 0.000 0.282 19 L C -0.253 176.611 176.870 -0.010 0.000 1.051 19 L CA -0.242 54.593 54.840 -0.009 0.000 0.804 19 L CB 0.868 42.924 42.059 -0.005 0.000 1.197 19 L HN 0.467 nan 8.230 nan 0.000 0.431 20 K N 2.129 122.524 120.400 -0.009 0.000 2.533 20 K HA 0.458 4.780 4.320 0.003 0.000 0.272 20 K C -1.351 175.245 176.600 -0.007 0.000 0.985 20 K CA -0.932 55.349 56.287 -0.011 0.000 0.876 20 K CB 2.562 35.052 32.500 -0.016 0.000 1.452 20 K HN 0.445 nan 8.250 nan 0.000 0.439 21 E N 0.703 120.899 120.200 -0.007 0.000 2.197 21 E HA 0.559 4.911 4.350 0.003 0.000 0.281 21 E C -1.179 175.418 176.600 -0.006 0.000 0.995 21 E CA -0.693 55.705 56.400 -0.004 0.000 0.808 21 E CB 1.811 31.509 29.700 -0.003 0.000 1.093 21 E HN 0.547 nan 8.360 nan 0.000 0.394 22 A N 2.768 125.585 122.820 -0.005 0.000 2.515 22 A HA 0.557 4.879 4.320 0.003 0.000 0.296 22 A C -1.610 175.969 177.584 -0.007 0.000 1.094 22 A CA -0.726 51.307 52.037 -0.007 0.000 0.718 22 A CB 1.201 20.196 19.000 -0.008 0.000 1.307 22 A HN 0.485 nan 8.150 nan 0.000 0.408 23 L N 1.475 122.693 121.223 -0.010 0.000 2.275 23 L HA 0.539 4.881 4.340 0.003 0.000 0.288 23 L C -0.729 176.132 176.870 -0.015 0.000 1.046 23 L CA -0.272 54.561 54.840 -0.011 0.000 0.805 23 L CB 0.801 42.852 42.059 -0.013 0.000 1.193 23 L HN 0.589 nan 8.230 nan 0.000 0.426 24 L N 5.069 126.282 121.223 -0.016 0.000 2.407 24 L HA 0.255 4.597 4.340 0.003 0.000 0.282 24 L C -0.425 176.431 176.870 -0.023 0.000 1.110 24 L CA -0.017 54.811 54.840 -0.021 0.000 0.863 24 L CB 0.224 42.269 42.059 -0.024 0.000 1.207 24 L HN 0.590 nan 8.230 nan 0.000 0.454 25 D N 2.097 122.484 120.400 -0.022 0.000 2.461 25 D HA 0.103 4.745 4.640 0.003 0.000 0.240 25 D C 1.217 177.502 176.300 -0.024 0.000 1.094 25 D CA -0.354 53.631 54.000 -0.025 0.000 0.868 25 D CB 1.507 42.293 40.800 -0.024 0.000 1.062 25 D HN 0.572 nan 8.370 nan 0.000 0.530 26 T N -0.228 114.310 114.554 -0.027 0.000 3.035 26 T HA 0.015 4.367 4.350 0.003 0.000 0.268 26 T C 1.694 176.380 174.700 -0.024 0.000 1.109 26 T CA 0.683 62.769 62.100 -0.023 0.000 1.119 26 T CB 0.095 68.949 68.868 -0.023 0.000 0.900 26 T HN 0.295 nan 8.240 nan 0.000 0.503 27 G N 0.703 109.486 108.800 -0.029 0.000 2.880 27 G HA2 0.477 4.439 3.960 0.003 0.000 0.209 27 G HA3 0.477 4.439 3.960 0.003 0.000 0.209 27 G C 0.500 175.382 174.900 -0.031 0.000 1.157 27 G CA 0.042 45.123 45.100 -0.032 0.000 0.779 27 G HN 0.810 nan 8.290 nan 0.000 0.539 28 A N 0.538 123.342 122.820 -0.027 0.000 2.274 28 A HA 0.514 4.836 4.320 0.003 0.000 0.309 28 A C 0.743 178.318 177.584 -0.016 0.000 1.226 28 A CA -0.461 51.561 52.037 -0.025 0.000 0.853 28 A CB 0.758 19.745 19.000 -0.023 0.000 1.146 28 A HN 0.061 nan 8.150 nan 0.000 0.518 29 D N 1.002 121.394 120.400 -0.014 0.000 2.144 29 D HA -0.045 4.597 4.640 0.003 0.000 0.200 29 D C 0.111 176.412 176.300 0.003 0.000 0.978 29 D CA 1.513 55.511 54.000 -0.004 0.000 0.833 29 D CB 0.300 41.100 40.800 -0.000 0.000 0.961 29 D HN 0.613 nan 8.370 nan 0.000 0.470 30 D N -0.739 119.663 120.400 0.004 0.000 2.553 30 D HA 0.269 4.911 4.640 0.003 0.000 0.249 30 D C -0.453 175.853 176.300 0.009 0.000 1.062 30 D CA -0.327 53.681 54.000 0.012 0.000 1.085 30 D CB 1.813 42.627 40.800 0.024 0.000 1.350 30 D HN -0.252 nan 8.370 nan 0.000 0.575 31 T N 0.458 115.021 114.554 0.016 0.000 2.799 31 T HA 0.425 4.777 4.350 0.003 0.000 0.286 31 T C -0.499 174.211 174.700 0.016 0.000 0.973 31 T CA -0.435 61.672 62.100 0.012 0.000 1.035 31 T CB 1.132 70.008 68.868 0.013 0.000 0.932 31 T HN 0.089 nan 8.240 nan 0.000 0.469 32 V N 6.125 126.043 119.914 0.006 0.000 2.577 32 V HA 0.651 4.773 4.120 0.003 0.000 0.303 32 V C -1.308 174.783 176.094 -0.004 0.000 1.042 32 V CA -0.768 61.536 62.300 0.007 0.000 0.872 32 V CB 1.188 33.014 31.823 0.004 0.000 0.998 32 V HN 0.771 nan 8.190 nan 0.000 0.423 33 L N 5.443 126.661 121.223 -0.009 0.000 2.319 33 L HA 0.636 4.978 4.340 0.003 0.000 0.267 33 L C 0.391 177.245 176.870 -0.027 0.000 1.011 33 L CA -0.852 53.975 54.840 -0.022 0.000 0.818 33 L CB 1.944 43.982 42.059 -0.034 0.000 1.316 33 L HN 0.793 nan 8.230 nan 0.000 0.432 34 E N 0.822 121.004 120.200 -0.029 0.000 2.425 34 E HA 0.038 4.390 4.350 0.003 0.000 0.258 34 E C -0.710 175.864 176.600 -0.043 0.000 1.151 34 E CA -0.744 55.637 56.400 -0.031 0.000 0.958 34 E CB 0.547 30.231 29.700 -0.027 0.000 0.968 34 E HN 0.329 nan 8.360 nan 0.000 0.451 35 E N 1.441 121.614 120.200 -0.044 0.000 2.765 35 E HA -0.054 4.298 4.350 0.003 0.000 0.256 35 E C 0.091 176.652 176.600 -0.065 0.000 0.935 35 E CA 0.979 57.345 56.400 -0.057 0.000 0.954 35 E CB 0.009 29.678 29.700 -0.051 0.000 0.908 35 E HN 0.535 nan 8.360 nan 0.000 0.500 36 M N -0.502 119.046 119.600 -0.087 0.000 2.790 36 M HA 0.323 4.805 4.480 0.003 0.000 0.272 36 M C -0.819 175.403 176.300 -0.130 0.000 1.168 36 M CA -0.865 54.377 55.300 -0.096 0.000 0.829 36 M CB 1.844 34.385 32.600 -0.100 0.000 1.675 36 M HN 0.099 nan 8.290 nan 0.000 0.505 37 S N 1.202 116.834 115.700 -0.114 0.000 2.499 37 S HA 0.824 5.296 4.470 0.003 0.000 0.279 37 S C -1.052 173.434 174.600 -0.190 0.000 1.219 37 S CA -0.589 57.541 58.200 -0.116 0.000 1.062 37 S CB 0.411 63.581 63.200 -0.050 0.000 0.978 37 S HN 0.602 nan 8.310 nan 0.000 0.489 38 L N 4.761 125.804 121.223 -0.300 0.000 2.371 38 L HA 0.562 4.904 4.340 0.003 0.000 0.262 38 L C -2.296 174.512 176.870 -0.103 0.000 1.006 38 L CA -2.303 52.304 54.840 -0.389 0.000 0.818 38 L CB 2.310 43.785 42.059 -0.973 0.000 1.354 38 L HN 0.498 nan 8.230 nan 0.000 0.415 39 P HA 0.464 nan 4.420 nan 0.000 0.274 39 P C -0.184 177.267 177.300 0.252 0.000 1.237 39 P CA 0.166 63.337 63.100 0.117 0.000 0.793 39 P CB 0.926 32.663 31.700 0.063 0.000 0.977 40 G N 0.516 109.453 108.800 0.228 0.000 2.712 40 G HA2 -0.140 3.822 3.960 0.003 0.000 0.683 40 G HA3 -0.140 3.822 3.960 0.003 0.000 0.683 40 G C -0.883 174.165 174.900 0.246 0.000 1.320 40 G CA -0.941 44.290 45.100 0.218 0.000 0.847 40 G HN 0.598 nan 8.290 nan 0.000 0.553 41 R N -0.345 120.214 120.500 0.098 0.000 2.528 41 R HA 0.626 4.968 4.340 0.003 0.000 0.271 41 R C 0.403 176.625 176.300 -0.130 0.000 1.056 41 R CA 0.051 56.123 56.100 -0.048 0.000 1.117 41 R CB 0.887 31.104 30.300 -0.140 0.000 1.085 41 R HN 0.728 nan 8.270 nan 0.000 0.530 42 W N 0.222 121.314 121.300 -0.345 0.000 2.975 42 W HA 0.565 5.226 4.660 0.003 0.000 0.342 42 W C -1.271 175.087 176.519 -0.269 0.000 1.168 42 W CA -1.070 55.958 57.345 -0.528 0.000 1.141 42 W CB 0.705 29.561 29.460 -1.006 0.000 1.445 42 W HN 0.294 nan 8.180 nan 0.000 0.560 43 K N 2.054 122.468 120.400 0.023 0.000 2.316 43 K HA 0.443 4.765 4.320 0.003 0.000 0.251 43 K C -2.507 174.234 176.600 0.234 0.000 0.934 43 K CA -1.736 54.539 56.287 -0.019 0.000 0.802 43 K CB 2.837 35.315 32.500 -0.036 0.000 1.171 43 K HN 0.049 nan 8.250 nan 0.000 0.426 44 P HA 0.174 nan 4.420 nan 0.000 0.278 44 P C -1.240 176.144 177.300 0.140 0.000 1.238 44 P CA -0.287 62.974 63.100 0.268 0.000 0.794 44 P CB 1.158 33.002 31.700 0.240 0.000 0.955 45 K N 1.807 122.283 120.400 0.127 0.000 2.556 45 K HA 0.593 4.915 4.320 0.003 0.000 0.274 45 K C -1.552 175.112 176.600 0.107 0.000 0.966 45 K CA -0.952 55.395 56.287 0.100 0.000 0.865 45 K CB 1.823 34.380 32.500 0.095 0.000 1.444 45 K HN 0.280 nan 8.250 nan 0.000 0.433 46 M N 4.746 124.420 119.600 0.123 0.000 2.181 46 M HA 0.477 4.959 4.480 0.003 0.000 0.323 46 M C -1.121 175.350 176.300 0.284 0.000 1.004 46 M CA -0.755 54.658 55.300 0.188 0.000 0.941 46 M CB 1.182 33.864 32.600 0.137 0.000 1.579 46 M HN 0.503 nan 8.290 nan 0.000 0.427 47 I N 1.151 121.868 120.570 0.247 0.000 2.530 47 I HA 1.007 5.179 4.170 0.003 0.000 0.297 47 I C -0.144 175.897 176.117 -0.126 0.000 1.011 47 I CA -0.843 60.526 61.300 0.115 0.000 1.107 47 I CB 2.037 40.054 38.000 0.028 0.000 1.285 47 I HN 0.695 nan 8.210 nan 0.000 0.436 48 G N 2.716 111.153 108.800 -0.605 0.000 2.461 48 G HA2 0.741 4.703 3.960 0.003 0.000 0.323 48 G HA3 0.741 4.703 3.960 0.003 0.000 0.323 48 G C -0.603 173.934 174.900 -0.606 0.000 1.229 48 G CA -0.548 43.770 45.100 -1.303 0.000 0.941 48 G HN 1.081 nan 8.290 nan 0.000 0.477 49 G N 0.246 108.788 108.800 -0.432 0.000 3.085 49 G HA2 0.479 4.441 3.960 0.003 0.000 0.264 49 G HA3 0.479 4.441 3.960 0.003 0.000 0.264 49 G C -0.710 174.085 174.900 -0.175 0.000 1.206 49 G CA -0.812 44.148 45.100 -0.234 0.000 0.809 49 G HN 0.542 nan 8.290 nan 0.000 0.592 50 I N 1.850 122.355 120.570 -0.107 0.000 2.598 50 I HA 0.338 4.510 4.170 0.003 0.000 0.284 50 I C 1.588 177.670 176.117 -0.058 0.000 1.140 50 I CA 1.895 63.153 61.300 -0.070 0.000 1.420 50 I CB 0.024 37.995 38.000 -0.050 0.000 1.387 50 I HN 1.247 nan 8.210 nan 0.000 0.553 51 G N 4.255 113.032 108.800 -0.039 0.000 2.254 51 G HA2 -0.031 3.931 3.960 0.003 0.000 0.225 51 G HA3 -0.031 3.931 3.960 0.003 0.000 0.225 51 G C 0.525 175.427 174.900 0.004 0.000 1.003 51 G CA 0.018 45.108 45.100 -0.015 0.000 0.622 51 G HN 1.538 nan 8.290 nan 0.000 0.507 52 G N -1.263 107.521 108.800 -0.026 0.000 2.298 52 G HA2 0.447 4.409 3.960 0.003 0.000 0.309 52 G HA3 0.447 4.409 3.960 0.003 0.000 0.309 52 G C -0.710 174.170 174.900 -0.033 0.000 1.279 52 G CA -0.158 44.975 45.100 0.055 0.000 1.042 52 G HN 1.032 nan 8.290 nan 0.000 0.480 53 F N 0.687 120.640 119.950 0.004 0.000 2.440 53 F HA 0.827 5.354 4.527 0.000 0.000 0.328 53 F C 1.055 176.858 175.800 0.006 0.000 1.070 53 F CA -0.470 57.533 58.000 0.006 0.000 1.011 53 F CB 1.733 40.737 39.000 0.008 0.000 1.226 53 F HN 0.620 nan 8.300 nan 0.000 0.491 54 I N -0.820 119.863 120.570 0.189 0.000 2.828 54 I HA 0.543 4.715 4.170 0.003 0.000 0.302 54 I C -1.115 175.070 176.117 0.113 0.000 1.101 54 I CA -1.182 60.184 61.300 0.110 0.000 1.031 54 I CB 2.227 40.257 38.000 0.050 0.000 1.231 54 I HN 0.460 nan 8.210 nan 0.000 0.427 55 K N 4.360 124.808 120.400 0.079 0.000 2.201 55 K HA 0.668 4.990 4.320 0.003 0.000 0.278 55 K C -0.819 175.807 176.600 0.044 0.000 1.027 55 K CA -0.542 55.787 56.287 0.070 0.000 0.909 55 K CB 1.438 33.973 32.500 0.058 0.000 1.062 55 K HN 0.689 nan 8.250 nan 0.000 0.465 56 V N 0.792 120.737 119.914 0.052 0.000 3.141 56 V HA 0.632 4.754 4.120 0.003 0.000 0.312 56 V C -0.945 175.166 176.094 0.028 0.000 1.157 56 V CA -1.275 61.041 62.300 0.026 0.000 1.041 56 V CB 1.785 33.633 31.823 0.043 0.000 1.071 56 V HN 0.767 nan 8.190 nan 0.000 0.441 57 R N 1.486 121.972 120.500 -0.022 0.000 2.338 57 R HA 0.477 4.819 4.340 0.003 0.000 0.317 57 R C -0.730 175.627 176.300 0.095 0.000 0.968 57 R CA -0.453 55.620 56.100 -0.044 0.000 0.849 57 R CB 1.894 31.907 30.300 -0.480 0.000 1.128 57 R HN 0.896 nan 8.270 nan 0.000 0.448 58 Q N 3.395 123.267 119.800 0.121 0.000 2.303 58 Q HA 0.210 4.552 4.340 0.003 0.000 0.257 58 Q C -1.450 174.570 176.000 0.034 0.000 0.941 58 Q CA -0.387 55.485 55.803 0.115 0.000 0.931 58 Q CB 0.728 29.524 28.738 0.096 0.000 1.215 58 Q HN 0.499 nan 8.270 nan 0.000 0.437 59 Y N 2.314 122.686 120.300 0.121 0.000 2.364 59 Y HA 0.341 4.893 4.550 0.003 0.000 0.340 59 Y C -0.167 175.778 175.900 0.075 0.000 0.975 59 Y CA -0.748 57.421 58.100 0.116 0.000 1.089 59 Y CB 1.635 40.148 38.460 0.090 0.000 1.192 59 Y HN 0.591 nan 8.280 nan 0.000 0.454 60 D N 2.199 122.716 120.400 0.195 0.000 2.326 60 D HA 0.178 4.820 4.640 0.003 0.000 0.248 60 D C -0.354 176.014 176.300 0.113 0.000 1.001 60 D CA -0.296 53.778 54.000 0.124 0.000 0.961 60 D CB 1.267 42.113 40.800 0.077 0.000 1.183 60 D HN 0.479 nan 8.370 nan 0.000 0.502 61 Q N -0.039 119.809 119.800 0.079 0.000 2.453 61 Q HA -0.167 4.175 4.340 0.003 0.000 0.294 61 Q C -0.443 175.595 176.000 0.063 0.000 1.295 61 Q CA 0.660 56.500 55.803 0.062 0.000 0.853 61 Q CB -1.323 27.448 28.738 0.055 0.000 1.193 61 Q HN 0.414 nan 8.270 nan 0.000 0.461 62 I N 0.926 121.535 120.570 0.065 0.000 2.396 62 I HA 0.258 4.430 4.170 0.003 0.000 0.292 62 I C 0.728 176.862 176.117 0.028 0.000 0.999 62 I CA -1.057 60.269 61.300 0.045 0.000 1.310 62 I CB 1.038 39.061 38.000 0.038 0.000 1.404 62 I HN 0.179 nan 8.210 nan 0.000 0.496 63 L N 8.162 129.396 121.223 0.018 0.000 2.292 63 L HA 0.553 4.895 4.340 0.003 0.000 0.284 63 L C -0.562 176.313 176.870 0.008 0.000 1.065 63 L CA 0.333 55.182 54.840 0.015 0.000 0.806 63 L CB 0.467 42.534 42.059 0.013 0.000 1.175 63 L HN 0.377 nan 8.230 nan 0.000 0.431 64 I N 4.137 124.715 120.570 0.013 0.000 2.686 64 I HA 0.363 4.535 4.170 0.003 0.000 0.295 64 I C -0.717 175.413 176.117 0.021 0.000 1.114 64 I CA -0.680 60.626 61.300 0.011 0.000 1.038 64 I CB 2.305 40.310 38.000 0.009 0.000 1.238 64 I HN 0.570 nan 8.210 nan 0.000 0.420 65 E N 6.293 126.506 120.200 0.021 0.000 2.114 65 E HA 0.503 4.855 4.350 0.003 0.000 0.266 65 E C -1.053 175.573 176.600 0.043 0.000 0.896 65 E CA -0.438 55.983 56.400 0.035 0.000 0.750 65 E CB 2.123 31.836 29.700 0.022 0.000 1.121 65 E HN 0.384 nan 8.360 nan 0.000 0.413 66 I N 2.610 123.221 120.570 0.069 0.000 2.328 66 I HA 0.127 4.299 4.170 0.003 0.000 0.287 66 I C 0.111 176.299 176.117 0.118 0.000 1.012 66 I CA -0.743 60.594 61.300 0.062 0.000 1.195 66 I CB 1.077 39.094 38.000 0.029 0.000 1.350 66 I HN 0.739 nan 8.210 nan 0.000 0.464 67 C N 5.130 124.486 119.300 0.094 0.000 4.268 67 C HA -0.173 4.289 4.460 0.003 0.000 0.299 67 C C 1.586 176.693 174.990 0.195 0.000 1.429 67 C CA 0.651 59.745 59.018 0.128 0.000 2.018 67 C CB -2.580 25.232 27.740 0.119 0.000 1.277 67 C HN 1.296 nan 8.230 nan 0.000 0.767 68 G N -1.558 107.309 108.800 0.111 0.000 2.175 68 G HA2 -0.221 3.741 3.960 0.003 0.000 0.244 68 G HA3 -0.221 3.741 3.960 0.003 0.000 0.244 68 G C -0.362 174.493 174.900 -0.074 0.000 0.982 68 G CA 0.527 45.631 45.100 0.007 0.000 0.641 68 G HN 0.862 nan 8.290 nan 0.000 0.527 69 H N 1.018 120.089 119.070 0.002 0.000 2.519 69 H HA 0.571 5.129 4.556 0.004 0.000 0.316 69 H C 0.408 175.738 175.328 0.002 0.000 1.065 69 H CA -0.341 55.708 56.048 0.002 0.000 1.264 69 H CB 0.989 30.753 29.762 0.003 0.000 1.413 69 H HN 0.200 nan 8.280 nan 0.000 0.465 70 K N 2.077 122.526 120.400 0.082 0.000 2.298 70 K HA 0.635 4.957 4.320 0.003 0.000 0.280 70 K C -0.453 176.184 176.600 0.061 0.000 1.032 70 K CA -0.389 55.930 56.287 0.053 0.000 0.958 70 K CB 0.959 33.474 32.500 0.025 0.000 0.978 70 K HN 0.686 nan 8.250 nan 0.000 0.472 71 A N 3.524 126.371 122.820 0.045 0.000 2.549 71 A HA 0.657 4.979 4.320 0.003 0.000 0.297 71 A C -1.102 176.500 177.584 0.029 0.000 1.061 71 A CA -0.793 51.267 52.037 0.038 0.000 0.690 71 A CB 1.002 20.023 19.000 0.036 0.000 1.287 71 A HN 0.654 nan 8.150 nan 0.000 0.402 72 I N 0.968 121.555 120.570 0.028 0.000 2.509 72 I HA 0.768 4.940 4.170 0.003 0.000 0.293 72 I C 0.561 176.696 176.117 0.030 0.000 1.020 72 I CA -0.300 61.017 61.300 0.028 0.000 1.088 72 I CB 2.465 40.481 38.000 0.027 0.000 1.267 72 I HN 1.028 nan 8.210 nan 0.000 0.430 73 G N 2.711 111.532 108.800 0.035 0.000 2.342 73 G HA2 0.271 4.233 3.960 0.003 0.000 0.297 73 G HA3 0.271 4.233 3.960 0.003 0.000 0.297 73 G C -1.321 173.610 174.900 0.052 0.000 1.313 73 G CA -0.617 44.506 45.100 0.039 0.000 0.830 73 G HN 0.375 nan 8.290 nan 0.000 0.506 74 T N 0.097 114.684 114.554 0.056 0.000 2.907 74 T HA 0.507 4.860 4.350 0.003 0.000 0.298 74 T C -0.123 174.624 174.700 0.078 0.000 1.017 74 T CA 0.068 62.215 62.100 0.077 0.000 1.118 74 T CB 1.284 70.194 68.868 0.069 0.000 0.948 74 T HN 0.642 nan 8.240 nan 0.000 0.531 75 V N 4.687 124.668 119.914 0.112 0.000 2.577 75 V HA 0.429 4.551 4.120 0.003 0.000 0.303 75 V C -0.296 175.884 176.094 0.144 0.000 1.042 75 V CA -0.884 61.471 62.300 0.092 0.000 0.872 75 V CB 1.695 33.549 31.823 0.052 0.000 0.998 75 V HN 0.699 nan 8.190 nan 0.000 0.423 76 L N 4.854 126.137 121.223 0.100 0.000 2.325 76 L HA 0.719 5.061 4.340 0.003 0.000 0.279 76 L C -0.632 176.285 176.870 0.078 0.000 1.054 76 L CA -0.814 54.092 54.840 0.110 0.000 0.804 76 L CB 1.819 43.921 42.059 0.072 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.436 77 V N 1.740 121.709 119.914 0.091 0.000 2.487 77 V HA 0.930 5.052 4.120 0.003 0.000 0.298 77 V C 0.303 176.392 176.094 -0.009 0.000 1.028 77 V CA -0.236 62.078 62.300 0.024 0.000 0.860 77 V CB 1.421 33.251 31.823 0.012 0.000 0.991 77 V HN 1.005 nan 8.190 nan 0.000 0.427 78 G N 4.703 113.490 108.800 -0.021 0.000 2.428 78 G HA2 0.464 4.426 3.960 0.003 0.000 0.304 78 G HA3 0.464 4.426 3.960 0.003 0.000 0.304 78 G C -3.046 171.841 174.900 -0.021 0.000 1.303 78 G CA -0.545 44.540 45.100 -0.025 0.000 0.825 78 G HN 0.392 nan 8.290 nan 0.000 0.484 79 P HA 0.140 nan 4.420 nan 0.000 0.238 79 P C 0.302 177.597 177.300 -0.009 0.000 1.714 79 P CA 0.421 63.514 63.100 -0.012 0.000 0.908 79 P CB -0.354 31.343 31.700 -0.006 0.000 1.893 80 T N 1.192 115.738 114.554 -0.012 0.000 2.897 80 T HA 0.274 4.626 4.350 0.003 0.000 0.294 80 T C -1.310 173.382 174.700 -0.014 0.000 1.004 80 T CA -1.679 60.414 62.100 -0.013 0.000 1.106 80 T CB 0.657 69.516 68.868 -0.014 0.000 0.949 80 T HN -0.016 nan 8.240 nan 0.000 0.520 81 P HA 0.098 nan 4.420 nan 0.000 0.218 81 P C -0.112 177.180 177.300 -0.013 0.000 1.149 81 P CA 0.369 63.462 63.100 -0.012 0.000 0.817 81 P CB 0.243 31.936 31.700 -0.013 0.000 0.785 82 V N -0.951 118.955 119.914 -0.014 0.000 3.049 82 V HA 0.352 4.474 4.120 0.003 0.000 0.309 82 V C -1.384 174.701 176.094 -0.015 0.000 1.148 82 V CA -1.169 61.123 62.300 -0.014 0.000 0.990 82 V CB 2.232 34.048 31.823 -0.013 0.000 1.039 82 V HN -0.222 nan 8.190 nan 0.000 0.430 83 N N 4.401 123.093 118.700 -0.014 0.000 2.475 83 N HA 0.421 5.163 4.740 0.003 0.000 0.267 83 N C -0.743 174.759 175.510 -0.013 0.000 1.169 83 N CA 0.327 53.368 53.050 -0.015 0.000 0.947 83 N CB 0.913 39.391 38.487 -0.015 0.000 1.061 83 N HN 0.561 nan 8.380 nan 0.000 0.466 84 I N 3.045 123.607 120.570 -0.013 0.000 2.406 84 I HA 0.294 4.466 4.170 0.003 0.000 0.290 84 I C -0.239 175.872 176.117 -0.010 0.000 0.999 84 I CA -0.740 60.552 61.300 -0.013 0.000 1.124 84 I CB 1.716 39.706 38.000 -0.015 0.000 1.289 84 I HN 0.154 nan 8.210 nan 0.000 0.441 85 I N 5.528 126.091 120.570 -0.011 0.000 2.307 85 I HA 0.350 4.522 4.170 0.003 0.000 0.289 85 I C 0.841 176.952 176.117 -0.010 0.000 1.021 85 I CA 0.063 61.358 61.300 -0.009 0.000 1.224 85 I CB 0.634 38.628 38.000 -0.010 0.000 1.376 85 I HN 0.623 nan 8.210 nan 0.000 0.470 86 G N 5.714 114.510 108.800 -0.006 0.000 2.537 86 G HA2 0.361 4.323 3.960 0.003 0.000 0.297 86 G HA3 0.361 4.323 3.960 0.003 0.000 0.297 86 G C 0.938 175.835 174.900 -0.006 0.000 1.310 86 G CA -0.506 44.589 45.100 -0.007 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.146 120.643 120.500 -0.006 0.000 2.127 87 R HA -0.156 4.186 4.340 0.003 0.000 0.238 87 R C 2.395 178.696 176.300 0.001 0.000 1.134 87 R CA 1.563 57.661 56.100 -0.004 0.000 0.975 87 R CB -0.211 30.087 30.300 -0.003 0.000 0.865 87 R HN 0.716 nan 8.270 nan 0.000 0.447 88 N N 1.115 119.818 118.700 0.006 0.000 2.272 88 N HA -0.191 4.551 4.740 0.003 0.000 0.185 88 N C 1.491 177.007 175.510 0.010 0.000 1.014 88 N CA 1.442 54.498 53.050 0.011 0.000 0.870 88 N CB -0.183 38.315 38.487 0.017 0.000 0.975 88 N HN 0.314 nan 8.380 nan 0.000 0.433 89 L N -0.335 120.892 121.223 0.006 0.000 2.537 89 L HA 0.239 4.581 4.340 0.003 0.000 0.224 89 L C 2.359 179.226 176.870 -0.005 0.000 1.065 89 L CA -0.041 54.802 54.840 0.005 0.000 0.860 89 L CB -0.048 42.015 42.059 0.007 0.000 1.086 89 L HN -0.019 nan 8.230 nan 0.000 0.482 90 L N 0.229 121.445 121.223 -0.011 0.000 2.083 90 L HA -0.185 4.157 4.340 0.003 0.000 0.209 90 L C 2.796 179.652 176.870 -0.022 0.000 1.083 90 L CA 1.949 56.775 54.840 -0.023 0.000 0.752 90 L CB -0.897 41.149 42.059 -0.022 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.705 110.842 114.554 -0.011 0.000 2.788 91 T HA -0.193 4.159 4.350 0.003 0.000 0.268 91 T C 1.812 176.510 174.700 -0.005 0.000 1.044 91 T CA 0.725 62.821 62.100 -0.007 0.000 1.139 91 T CB -0.220 68.648 68.868 -0.000 0.000 0.867 91 T HN 0.241 nan 8.240 nan 0.000 0.454 92 Q N 1.392 121.192 119.800 0.000 0.000 2.224 92 Q HA 0.092 4.434 4.340 0.003 0.000 0.203 92 Q C 2.376 178.383 176.000 0.012 0.000 0.970 92 Q CA 1.085 56.895 55.803 0.011 0.000 0.865 92 Q CB -0.478 28.271 28.738 0.018 0.000 0.922 92 Q HN 0.905 nan 8.270 nan 0.000 0.445 93 I N -4.284 116.276 120.570 -0.016 0.000 3.875 93 I HA 0.385 4.557 4.170 0.003 0.000 0.329 93 I C 0.780 176.847 176.117 -0.083 0.000 1.295 93 I CA 0.482 61.750 61.300 -0.053 0.000 1.129 93 I CB -0.045 37.866 38.000 -0.148 0.000 1.008 93 I HN 0.099 nan 8.210 nan 0.000 0.413 94 G N 1.637 110.413 108.800 -0.041 0.000 2.176 94 G HA2 -0.306 3.656 3.960 0.003 0.000 0.252 94 G HA3 -0.306 3.656 3.960 0.003 0.000 0.252 94 G C 0.208 175.078 174.900 -0.049 0.000 1.024 94 G CA 0.106 45.186 45.100 -0.033 0.000 0.755 94 G HN 0.611 nan 8.290 nan 0.000 0.507 95 C N 1.917 121.182 119.300 -0.057 0.000 2.585 95 C HA 0.804 5.266 4.460 0.003 0.000 0.406 95 C C 1.174 176.147 174.990 -0.028 0.000 1.312 95 C CA 0.815 59.801 59.018 -0.053 0.000 1.924 95 C CB -0.376 27.329 27.740 -0.058 0.000 2.578 95 C HN 1.132 nan 8.230 nan 0.000 0.580 96 T N 4.589 119.131 114.554 -0.020 0.000 2.883 96 T HA 0.605 4.957 4.350 0.003 0.000 0.296 96 T C -0.898 173.806 174.700 0.008 0.000 1.117 96 T CA -0.822 61.275 62.100 -0.005 0.000 1.006 96 T CB 1.004 69.869 68.868 -0.006 0.000 1.191 96 T HN 0.614 nan 8.240 nan 0.000 0.508 97 L N 1.824 123.066 121.223 0.032 0.000 2.295 97 L HA 0.595 4.937 4.340 0.003 0.000 0.285 97 L C -0.573 176.362 176.870 0.108 0.000 1.035 97 L CA -0.818 54.064 54.840 0.070 0.000 0.806 97 L CB 1.233 43.349 42.059 0.095 0.000 1.214 97 L HN 0.745 nan 8.230 nan 0.000 0.426 98 N N 3.131 121.910 118.700 0.131 0.000 2.260 98 N HA 0.768 5.510 4.740 0.003 0.000 0.293 98 N C -1.186 174.465 175.510 0.234 0.000 1.058 98 N CA -0.468 52.642 53.050 0.101 0.000 0.824 98 N CB 2.199 40.698 38.487 0.020 0.000 1.551 98 N HN 0.408 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574