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 1zpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK VIGTVLVGPT PTNVIGRNLL 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 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.602 120.416 119.800 0.024 0.000 2.282 2 Q HA 0.694 5.037 4.340 0.006 0.000 0.260 2 Q C -1.148 174.871 176.000 0.031 0.000 0.964 2 Q CA -0.764 55.055 55.803 0.026 0.000 0.880 2 Q CB 1.192 29.950 28.738 0.034 0.000 1.286 2 Q HN 0.419 nan 8.270 nan 0.000 0.445 3 I N 3.511 124.098 120.570 0.028 0.000 2.447 3 I HA 0.247 4.420 4.170 0.006 0.000 0.287 3 I C 0.400 176.542 176.117 0.042 0.000 1.023 3 I CA -0.765 60.555 61.300 0.034 0.000 1.083 3 I CB 1.991 40.000 38.000 0.015 0.000 1.245 3 I HN 0.743 nan 8.210 nan 0.000 0.434 4 T N 3.340 117.941 114.554 0.079 0.000 2.770 4 T HA 0.487 4.841 4.350 0.006 0.000 0.281 4 T C 0.410 175.123 174.700 0.022 0.000 0.981 4 T CA -0.465 61.687 62.100 0.086 0.000 0.955 4 T CB 1.228 70.259 68.868 0.271 0.000 1.060 4 T HN 0.503 nan 8.240 nan 0.000 0.531 5 L N -0.682 120.465 121.223 -0.126 0.000 3.168 5 L HA 0.341 4.684 4.340 0.006 0.000 0.277 5 L C 0.967 177.713 176.870 -0.207 0.000 1.245 5 L CA -0.548 54.194 54.840 -0.163 0.000 1.035 5 L CB -0.072 41.856 42.059 -0.217 0.000 1.399 5 L HN 0.746 nan 8.230 nan 0.000 0.580 6 W N 0.263 121.559 121.300 -0.006 0.000 2.425 6 W HA -0.045 4.619 4.660 0.006 0.000 0.277 6 W C 1.268 177.783 176.519 -0.007 0.000 1.231 6 W CA 0.357 57.697 57.345 -0.007 0.000 1.248 6 W CB 0.224 29.682 29.460 -0.005 0.000 1.117 6 W HN 0.146 nan 8.180 nan 0.000 0.568 7 Q N -0.132 119.776 119.800 0.180 0.000 2.351 7 Q HA 0.351 4.694 4.340 0.006 0.000 0.273 7 Q C -0.256 175.770 176.000 0.044 0.000 1.077 7 Q CA -1.133 54.730 55.803 0.100 0.000 0.843 7 Q CB 1.274 30.069 28.738 0.096 0.000 1.367 7 Q HN 0.011 nan 8.270 nan 0.000 0.449 8 R N 2.099 122.614 120.500 0.026 0.000 2.522 8 R HA 0.081 4.424 4.340 0.006 0.000 0.284 8 R C -1.791 174.514 176.300 0.009 0.000 1.032 8 R CA -0.840 55.265 56.100 0.008 0.000 1.049 8 R CB -0.052 30.250 30.300 0.004 0.000 0.956 8 R HN 0.239 nan 8.270 nan 0.000 0.422 9 P HA 0.045 nan 4.420 nan 0.000 0.244 9 P C -0.773 176.526 177.300 -0.002 0.000 1.769 9 P CA 0.220 63.320 63.100 -0.000 0.000 1.102 9 P CB 0.156 31.850 31.700 -0.009 0.000 1.937 10 L N 3.128 124.353 121.223 0.003 0.000 2.312 10 L HA 0.479 4.822 4.340 0.006 0.000 0.281 10 L C 0.824 177.694 176.870 -0.000 0.000 1.070 10 L CA -0.780 54.060 54.840 -0.000 0.000 0.805 10 L CB 1.641 43.701 42.059 0.003 0.000 1.174 10 L HN 0.128 nan 8.230 nan 0.000 0.434 11 V N -0.674 119.238 119.914 -0.004 0.000 3.040 11 V HA 0.607 4.730 4.120 0.006 0.000 0.312 11 V C -0.164 175.928 176.094 -0.003 0.000 1.115 11 V CA -0.604 61.694 62.300 -0.004 0.000 0.998 11 V CB 1.950 33.765 31.823 -0.012 0.000 1.042 11 V HN 0.642 nan 8.190 nan 0.000 0.433 12 T N 4.702 119.256 114.554 0.000 0.000 2.856 12 T HA 0.701 5.054 4.350 0.006 0.000 0.292 12 T C -0.012 174.689 174.700 0.002 0.000 0.980 12 T CA 0.083 62.183 62.100 0.001 0.000 1.091 12 T CB 0.576 69.446 68.868 0.005 0.000 0.936 12 T HN 0.973 nan 8.240 nan 0.000 0.503 13 I N -0.417 120.153 120.570 -0.001 0.000 2.892 13 I HA 0.772 4.946 4.170 0.006 0.000 0.306 13 I C -0.760 175.355 176.117 -0.003 0.000 1.078 13 I CA -1.314 59.986 61.300 -0.000 0.000 1.032 13 I CB 2.337 40.334 38.000 -0.005 0.000 1.229 13 I HN 0.357 nan 8.210 nan 0.000 0.435 14 K N 4.981 125.381 120.400 -0.001 0.000 2.413 14 K HA 0.718 5.042 4.320 0.006 0.000 0.257 14 K C -1.796 174.798 176.600 -0.011 0.000 0.946 14 K CA -0.651 55.632 56.287 -0.006 0.000 0.823 14 K CB 2.042 34.542 32.500 -0.001 0.000 1.109 14 K HN 0.813 nan 8.250 nan 0.000 0.427 15 I N 2.484 123.040 120.570 -0.022 0.000 2.692 15 I HA 0.344 4.517 4.170 0.006 0.000 0.293 15 I C 0.289 176.378 176.117 -0.046 0.000 1.200 15 I CA -0.016 61.263 61.300 -0.034 0.000 1.036 15 I CB 1.859 39.833 38.000 -0.043 0.000 1.258 15 I HN 0.851 nan 8.210 nan 0.000 0.421 16 G N 4.644 113.413 108.800 -0.051 0.000 2.321 16 G HA2 -0.128 3.835 3.960 0.006 0.000 0.287 16 G HA3 -0.128 3.835 3.960 0.006 0.000 0.287 16 G C 1.064 175.942 174.900 -0.038 0.000 1.018 16 G CA 0.671 45.738 45.100 -0.055 0.000 0.855 16 G HN 2.135 nan 8.290 nan 0.000 0.507 17 G N -2.182 106.602 108.800 -0.026 0.000 2.184 17 G HA2 -0.257 3.706 3.960 0.006 0.000 0.264 17 G HA3 -0.257 3.706 3.960 0.006 0.000 0.264 17 G C 0.244 175.133 174.900 -0.019 0.000 0.975 17 G CA 1.180 46.269 45.100 -0.019 0.000 0.642 17 G HN 1.180 nan 8.290 nan 0.000 0.536 18 Q N -0.483 119.302 119.800 -0.024 0.000 2.306 18 Q HA 0.731 5.074 4.340 0.006 0.000 0.265 18 Q C 0.033 176.021 176.000 -0.019 0.000 1.022 18 Q CA -0.783 55.006 55.803 -0.023 0.000 0.853 18 Q CB 1.863 30.583 28.738 -0.030 0.000 1.327 18 Q HN 0.340 nan 8.270 nan 0.000 0.449 19 L N 1.986 123.200 121.223 -0.015 0.000 2.289 19 L HA 0.566 4.909 4.340 0.006 0.000 0.285 19 L C -0.272 176.590 176.870 -0.013 0.000 1.049 19 L CA -0.430 54.403 54.840 -0.011 0.000 0.804 19 L CB 0.868 42.923 42.059 -0.007 0.000 1.195 19 L HN 0.462 nan 8.230 nan 0.000 0.428 20 K N 1.838 122.230 120.400 -0.013 0.000 2.495 20 K HA 0.516 4.839 4.320 0.006 0.000 0.268 20 K C -1.239 175.355 176.600 -0.010 0.000 1.008 20 K CA -0.935 55.344 56.287 -0.014 0.000 0.882 20 K CB 2.569 35.057 32.500 -0.019 0.000 1.443 20 K HN 0.451 nan 8.250 nan 0.000 0.447 21 E N 0.441 120.635 120.200 -0.010 0.000 2.204 21 E HA 0.646 4.999 4.350 0.006 0.000 0.276 21 E C -1.229 175.365 176.600 -0.009 0.000 0.974 21 E CA -0.835 55.560 56.400 -0.008 0.000 0.815 21 E CB 1.965 31.662 29.700 -0.006 0.000 1.119 21 E HN 0.563 nan 8.360 nan 0.000 0.393 22 A N 2.258 125.073 122.820 -0.008 0.000 2.587 22 A HA 0.504 4.827 4.320 0.006 0.000 0.293 22 A C -1.761 175.818 177.584 -0.009 0.000 1.087 22 A CA -0.710 51.321 52.037 -0.010 0.000 0.692 22 A CB 1.213 20.206 19.000 -0.011 0.000 1.291 22 A HN 0.448 nan 8.150 nan 0.000 0.407 23 L N 1.480 122.698 121.223 -0.009 0.000 2.275 23 L HA 0.523 4.867 4.340 0.006 0.000 0.288 23 L C -0.631 176.233 176.870 -0.011 0.000 1.046 23 L CA -0.251 54.583 54.840 -0.010 0.000 0.805 23 L CB 0.669 42.722 42.059 -0.009 0.000 1.193 23 L HN 0.586 nan 8.230 nan 0.000 0.426 24 L N 5.017 126.232 121.223 -0.014 0.000 2.385 24 L HA 0.250 4.594 4.340 0.006 0.000 0.281 24 L C -0.396 176.465 176.870 -0.015 0.000 1.106 24 L CA -0.004 54.826 54.840 -0.016 0.000 0.856 24 L CB 0.304 42.351 42.059 -0.021 0.000 1.186 24 L HN 0.581 nan 8.230 nan 0.000 0.453 25 D N 2.038 122.431 120.400 -0.012 0.000 2.454 25 D HA 0.107 4.750 4.640 0.006 0.000 0.247 25 D C 1.123 177.418 176.300 -0.007 0.000 1.129 25 D CA -0.413 53.580 54.000 -0.011 0.000 0.877 25 D CB 1.480 42.276 40.800 -0.008 0.000 1.082 25 D HN 0.565 nan 8.370 nan 0.000 0.537 26 T N -0.203 114.346 114.554 -0.009 0.000 3.072 26 T HA 0.048 4.402 4.350 0.006 0.000 0.266 26 T C 1.658 176.357 174.700 -0.001 0.000 1.127 26 T CA 0.598 62.696 62.100 -0.003 0.000 1.107 26 T CB 0.112 68.979 68.868 -0.001 0.000 0.910 26 T HN 0.301 nan 8.240 nan 0.000 0.513 27 G N 0.598 109.395 108.800 -0.005 0.000 2.880 27 G HA2 0.489 4.452 3.960 0.006 0.000 0.209 27 G HA3 0.489 4.452 3.960 0.006 0.000 0.209 27 G C 0.471 175.372 174.900 0.002 0.000 1.157 27 G CA 0.021 45.119 45.100 -0.003 0.000 0.779 27 G HN 0.793 nan 8.290 nan 0.000 0.539 28 A N 0.523 123.345 122.820 0.003 0.000 2.260 28 A HA 0.527 4.850 4.320 0.006 0.000 0.314 28 A C 0.669 178.259 177.584 0.010 0.000 1.257 28 A CA -0.469 51.572 52.037 0.007 0.000 0.871 28 A CB 0.810 19.814 19.000 0.005 0.000 1.166 28 A HN 0.036 nan 8.150 nan 0.000 0.522 29 D N 0.968 121.376 120.400 0.013 0.000 2.144 29 D HA -0.055 4.588 4.640 0.006 0.000 0.200 29 D C 0.060 176.371 176.300 0.018 0.000 0.978 29 D CA 1.569 55.578 54.000 0.015 0.000 0.833 29 D CB 0.242 41.052 40.800 0.017 0.000 0.961 29 D HN 0.634 nan 8.370 nan 0.000 0.470 30 D N -0.605 119.807 120.400 0.020 0.000 2.374 30 D HA 0.269 4.912 4.640 0.006 0.000 0.239 30 D C -0.345 175.968 176.300 0.021 0.000 0.991 30 D CA -0.319 53.696 54.000 0.025 0.000 0.960 30 D CB 1.621 42.439 40.800 0.031 0.000 1.284 30 D HN -0.258 nan 8.370 nan 0.000 0.512 31 T N 0.567 115.135 114.554 0.025 0.000 2.767 31 T HA 0.454 4.807 4.350 0.006 0.000 0.284 31 T C -0.229 174.484 174.700 0.023 0.000 0.973 31 T CA -0.497 61.615 62.100 0.020 0.000 0.996 31 T CB 0.931 69.811 68.868 0.020 0.000 0.927 31 T HN 0.052 nan 8.240 nan 0.000 0.456 32 V N 5.544 125.466 119.914 0.014 0.000 2.482 32 V HA 0.498 4.622 4.120 0.006 0.000 0.295 32 V C -0.440 175.654 176.094 0.000 0.000 1.026 32 V CA -0.870 61.438 62.300 0.012 0.000 0.856 32 V CB 1.424 33.254 31.823 0.010 0.000 1.001 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 3.247 124.468 121.223 -0.004 0.000 2.334 33 L HA 0.612 4.955 4.340 0.006 0.000 0.273 33 L C 0.518 177.373 176.870 -0.025 0.000 1.013 33 L CA -0.798 54.032 54.840 -0.018 0.000 0.816 33 L CB 2.034 44.075 42.059 -0.029 0.000 1.278 33 L HN 0.629 nan 8.230 nan 0.000 0.431 34 E N 0.718 120.901 120.200 -0.028 0.000 2.442 34 E HA -0.026 4.327 4.350 0.006 0.000 0.260 34 E C -0.433 176.142 176.600 -0.042 0.000 1.148 34 E CA -0.410 55.970 56.400 -0.033 0.000 0.976 34 E CB 0.457 30.139 29.700 -0.030 0.000 0.967 34 E HN 0.366 nan 8.360 nan 0.000 0.454 35 E N 1.278 121.451 120.200 -0.045 0.000 2.568 35 E HA -0.003 4.350 4.350 0.006 0.000 0.262 35 E C -0.559 176.007 176.600 -0.058 0.000 0.961 35 E CA 0.856 57.224 56.400 -0.053 0.000 0.945 35 E CB 0.136 29.806 29.700 -0.049 0.000 0.924 35 E HN 0.467 nan 8.360 nan 0.000 0.467 36 M N 1.209 120.765 119.600 -0.073 0.000 2.569 36 M HA 0.306 4.790 4.480 0.006 0.000 0.287 36 M C -1.185 175.049 176.300 -0.109 0.000 1.130 36 M CA -0.642 54.608 55.300 -0.084 0.000 0.885 36 M CB 1.573 34.117 32.600 -0.093 0.000 1.759 36 M HN 0.181 nan 8.290 nan 0.000 0.515 37 S N 2.326 117.971 115.700 -0.092 0.000 2.523 37 S HA 0.769 5.242 4.470 0.006 0.000 0.275 37 S C -0.819 173.678 174.600 -0.171 0.000 1.281 37 S CA -0.505 57.640 58.200 -0.091 0.000 1.050 37 S CB 0.237 63.413 63.200 -0.039 0.000 0.937 37 S HN 0.565 nan 8.310 nan 0.000 0.492 38 L N 5.577 126.638 121.223 -0.269 0.000 2.370 38 L HA 0.576 4.919 4.340 0.006 0.000 0.266 38 L C -2.146 174.661 176.870 -0.105 0.000 1.002 38 L CA -2.062 52.528 54.840 -0.416 0.000 0.818 38 L CB 2.153 43.530 42.059 -1.136 0.000 1.325 38 L HN 0.493 nan 8.230 nan 0.000 0.418 39 P HA 0.576 nan 4.420 nan 0.000 0.297 39 P C -0.077 177.389 177.300 0.277 0.000 1.307 39 P CA -0.060 63.124 63.100 0.139 0.000 0.773 39 P CB 0.848 32.591 31.700 0.073 0.000 1.265 40 G N -0.365 108.572 108.800 0.228 0.000 2.693 40 G HA2 -0.145 3.819 3.960 0.006 0.000 0.226 40 G HA3 -0.145 3.819 3.960 0.006 0.000 0.226 40 G C -0.910 174.139 174.900 0.249 0.000 1.354 40 G CA -0.526 44.698 45.100 0.207 0.000 0.873 40 G HN 0.750 nan 8.290 nan 0.000 0.562 41 R N 0.028 120.611 120.500 0.139 0.000 2.582 41 R HA 0.706 5.049 4.340 0.006 0.000 0.271 41 R C 0.542 176.852 176.300 0.017 0.000 1.078 41 R CA 0.292 56.398 56.100 0.010 0.000 1.127 41 R CB 0.523 30.793 30.300 -0.050 0.000 1.038 41 R HN 1.056 nan 8.270 nan 0.000 0.500 42 W N -0.838 120.317 121.300 -0.240 0.000 3.137 42 W HA 0.571 5.234 4.660 0.005 0.000 0.324 42 W C -1.522 174.852 176.519 -0.242 0.000 1.253 42 W CA -0.999 56.087 57.345 -0.432 0.000 1.183 42 W CB 1.150 30.043 29.460 -0.945 0.000 1.424 42 W HN 0.248 nan 8.180 nan 0.000 0.566 43 K N 2.117 122.585 120.400 0.114 0.000 2.324 43 K HA 0.467 4.791 4.320 0.006 0.000 0.253 43 K C -2.594 174.182 176.600 0.294 0.000 0.932 43 K CA -2.000 54.307 56.287 0.033 0.000 0.799 43 K CB 2.629 35.124 32.500 -0.008 0.000 1.154 43 K HN 0.074 nan 8.250 nan 0.000 0.425 44 P HA 0.188 nan 4.420 nan 0.000 0.271 44 P C -0.834 176.558 177.300 0.153 0.000 1.218 44 P CA -0.081 63.200 63.100 0.300 0.000 0.780 44 P CB 0.657 32.490 31.700 0.223 0.000 0.901 45 K N 1.941 122.418 120.400 0.128 0.000 2.551 45 K HA 0.628 4.951 4.320 0.006 0.000 0.269 45 K C -1.484 175.172 176.600 0.093 0.000 0.949 45 K CA -0.847 55.494 56.287 0.090 0.000 0.849 45 K CB 1.515 34.062 32.500 0.078 0.000 1.411 45 K HN 0.260 nan 8.250 nan 0.000 0.432 46 M N 4.264 123.919 119.600 0.090 0.000 2.364 46 M HA 0.554 5.037 4.480 0.006 0.000 0.334 46 M C -0.953 175.412 176.300 0.108 0.000 1.107 46 M CA -0.630 54.748 55.300 0.129 0.000 0.988 46 M CB 1.443 34.119 32.600 0.127 0.000 1.673 46 M HN 0.527 nan 8.290 nan 0.000 0.441 47 I N -0.123 120.525 120.570 0.130 0.000 2.828 47 I HA 1.025 5.198 4.170 0.006 0.000 0.302 47 I C -0.401 175.793 176.117 0.127 0.000 1.101 47 I CA -0.906 60.452 61.300 0.098 0.000 1.031 47 I CB 2.186 40.226 38.000 0.066 0.000 1.231 47 I HN 0.668 nan 8.210 nan 0.000 0.427 48 G N 1.371 110.230 108.800 0.099 0.000 2.537 48 G HA2 0.826 4.790 3.960 0.006 0.000 0.308 48 G HA3 0.826 4.790 3.960 0.006 0.000 0.308 48 G C -0.782 174.157 174.900 0.065 0.000 1.237 48 G CA -0.542 44.624 45.100 0.111 0.000 0.968 48 G HN 1.128 nan 8.290 nan 0.000 0.481 49 G N -0.911 107.923 108.800 0.057 0.000 2.846 49 G HA2 0.467 4.431 3.960 0.006 0.000 0.299 49 G HA3 0.467 4.431 3.960 0.006 0.000 0.299 49 G C 1.078 175.995 174.900 0.028 0.000 1.242 49 G CA 0.113 45.232 45.100 0.032 0.000 0.800 49 G HN 1.203 nan 8.290 nan 0.000 0.538 50 I N -0.825 119.754 120.570 0.015 0.000 2.151 50 I HA 0.078 4.251 4.170 0.006 0.000 0.243 50 I C 1.952 178.078 176.117 0.014 0.000 1.080 50 I CA 2.701 64.008 61.300 0.011 0.000 1.339 50 I CB -0.188 37.813 38.000 0.002 0.000 1.039 50 I HN 0.458 nan 8.210 nan 0.000 0.409 51 G N -0.461 108.345 108.800 0.009 0.000 3.088 51 G HA2 0.561 4.525 3.960 0.006 0.000 0.217 51 G HA3 0.561 4.525 3.960 0.006 0.000 0.217 51 G C 0.554 175.466 174.900 0.019 0.000 1.159 51 G CA 0.352 45.456 45.100 0.007 0.000 0.760 51 G HN 0.977 nan 8.290 nan 0.000 0.550 52 G N -0.400 108.425 108.800 0.042 0.000 2.334 52 G HA2 0.410 4.373 3.960 0.006 0.000 0.249 52 G HA3 0.410 4.373 3.960 0.006 0.000 0.249 52 G C -1.086 173.895 174.900 0.135 0.000 1.327 52 G CA -0.380 44.777 45.100 0.095 0.000 0.979 52 G HN 0.804 nan 8.290 nan 0.000 0.471 53 F N 0.212 120.163 119.950 0.001 0.000 2.561 53 F HA 0.909 5.437 4.527 0.000 0.000 0.321 53 F C -0.092 175.709 175.800 0.002 0.000 1.065 53 F CA -1.519 56.482 58.000 0.003 0.000 0.934 53 F CB 1.479 40.482 39.000 0.004 0.000 1.215 53 F HN 0.779 nan 8.300 nan 0.000 0.471 54 I N -0.635 119.957 120.570 0.036 0.000 3.042 54 I HA 0.602 4.775 4.170 0.006 0.000 0.310 54 I C -1.025 175.143 176.117 0.085 0.000 1.117 54 I CA -1.284 59.971 61.300 -0.075 0.000 1.003 54 I CB 2.102 40.056 38.000 -0.076 0.000 1.228 54 I HN 0.418 nan 8.210 nan 0.000 0.443 55 K N 3.149 123.580 120.400 0.052 0.000 2.201 55 K HA 0.583 4.907 4.320 0.006 0.000 0.278 55 K C -0.733 175.883 176.600 0.026 0.000 1.027 55 K CA -0.290 56.044 56.287 0.079 0.000 0.909 55 K CB 1.647 34.196 32.500 0.081 0.000 1.062 55 K HN 0.659 nan 8.250 nan 0.000 0.465 56 V N 0.877 120.812 119.914 0.034 0.000 3.074 56 V HA 0.625 4.749 4.120 0.006 0.000 0.314 56 V C -0.279 175.796 176.094 -0.031 0.000 1.117 56 V CA -1.274 61.024 62.300 -0.003 0.000 1.014 56 V CB 1.962 33.798 31.823 0.022 0.000 1.057 56 V HN 0.610 nan 8.190 nan 0.000 0.438 57 R N 1.632 122.059 120.500 -0.122 0.000 2.229 57 R HA 0.435 4.779 4.340 0.006 0.000 0.328 57 R C -0.532 175.738 176.300 -0.050 0.000 1.009 57 R CA -0.382 55.573 56.100 -0.242 0.000 0.864 57 R CB 1.600 31.439 30.300 -0.768 0.000 1.085 57 R HN 0.882 nan 8.270 nan 0.000 0.453 58 Q N 3.354 123.179 119.800 0.040 0.000 2.274 58 Q HA 0.185 4.528 4.340 0.006 0.000 0.256 58 Q C -1.428 174.566 176.000 -0.011 0.000 0.927 58 Q CA -0.340 55.505 55.803 0.071 0.000 0.939 58 Q CB 0.718 29.508 28.738 0.086 0.000 1.201 58 Q HN 0.502 nan 8.270 nan 0.000 0.426 59 Y N 2.609 122.981 120.300 0.119 0.000 2.341 59 Y HA 0.319 4.872 4.550 0.004 0.000 0.338 59 Y C -0.210 175.737 175.900 0.078 0.000 0.965 59 Y CA -0.812 57.358 58.100 0.118 0.000 1.108 59 Y CB 1.583 40.092 38.460 0.082 0.000 1.180 59 Y HN 0.605 nan 8.280 nan 0.000 0.458 60 D N 1.944 122.466 120.400 0.204 0.000 2.385 60 D HA 0.201 4.845 4.640 0.006 0.000 0.254 60 D C -0.397 175.976 176.300 0.122 0.000 1.053 60 D CA -0.488 53.591 54.000 0.132 0.000 0.992 60 D CB 1.148 41.999 40.800 0.085 0.000 1.145 60 D HN 0.584 nan 8.370 nan 0.000 0.523 61 Q N -0.420 119.430 119.800 0.083 0.000 2.435 61 Q HA -0.169 4.174 4.340 0.006 0.000 0.312 61 Q C -0.569 175.470 176.000 0.065 0.000 1.333 61 Q CA 0.429 56.270 55.803 0.065 0.000 0.883 61 Q CB -1.031 27.741 28.738 0.057 0.000 1.170 61 Q HN 0.305 nan 8.270 nan 0.000 0.443 62 I N 0.997 121.605 120.570 0.063 0.000 2.359 62 I HA 0.261 4.434 4.170 0.006 0.000 0.294 62 I C 0.311 176.442 176.117 0.023 0.000 0.987 62 I CA -1.132 60.191 61.300 0.039 0.000 1.225 62 I CB 1.128 39.142 38.000 0.024 0.000 1.366 62 I HN 0.212 nan 8.210 nan 0.000 0.466 63 L N 8.237 129.467 121.223 0.013 0.000 2.360 63 L HA 0.398 4.741 4.340 0.006 0.000 0.276 63 L C -0.468 176.404 176.870 0.004 0.000 1.121 63 L CA 0.692 55.538 54.840 0.011 0.000 0.845 63 L CB -0.008 42.057 42.059 0.009 0.000 1.143 63 L HN 0.345 nan 8.230 nan 0.000 0.452 64 I N 4.611 125.188 120.570 0.011 0.000 2.545 64 I HA 0.331 4.504 4.170 0.006 0.000 0.292 64 I C -0.492 175.637 176.117 0.021 0.000 1.040 64 I CA -0.689 60.617 61.300 0.009 0.000 1.068 64 I CB 2.057 40.061 38.000 0.007 0.000 1.251 64 I HN 0.587 nan 8.210 nan 0.000 0.424 65 E N 5.883 126.095 120.200 0.019 0.000 2.081 65 E HA 0.550 4.903 4.350 0.006 0.000 0.276 65 E C -0.794 175.827 176.600 0.036 0.000 0.950 65 E CA -0.279 56.142 56.400 0.035 0.000 0.776 65 E CB 1.503 31.220 29.700 0.028 0.000 1.094 65 E HN 0.393 nan 8.360 nan 0.000 0.402 69 H N 1.435 120.507 119.070 0.003 0.000 2.556 69 H HA 0.317 4.877 4.556 0.006 0.000 0.310 69 H C -0.362 174.968 175.328 0.003 0.000 1.057 69 H CA -0.377 55.673 56.048 0.004 0.000 1.264 69 H CB 1.515 31.280 29.762 0.005 0.000 1.404 69 H HN -0.016 nan 8.280 nan 0.000 0.462 70 K N 2.986 123.437 120.400 0.084 0.000 2.276 70 K HA 0.288 4.612 4.320 0.006 0.000 0.283 70 K C -0.250 176.384 176.600 0.057 0.000 1.044 70 K CA -0.399 55.920 56.287 0.053 0.000 0.944 70 K CB 1.135 33.649 32.500 0.023 0.000 1.012 70 K HN 0.353 nan 8.250 nan 0.000 0.472 71 V N 0.572 120.515 119.914 0.048 0.000 3.049 71 V HA 0.584 4.707 4.120 0.006 0.000 0.309 71 V C -0.768 175.345 176.094 0.032 0.000 1.148 71 V CA -1.065 61.260 62.300 0.042 0.000 0.990 71 V CB 1.949 33.797 31.823 0.043 0.000 1.039 71 V HN 0.539 nan 8.190 nan 0.000 0.430 72 I N 2.655 123.243 120.570 0.031 0.000 2.389 72 I HA 0.880 5.053 4.170 0.006 0.000 0.288 72 I C 0.533 176.671 176.117 0.034 0.000 0.999 72 I CA 0.069 61.388 61.300 0.031 0.000 1.129 72 I CB 1.146 39.164 38.000 0.029 0.000 1.288 72 I HN 1.143 nan 8.210 nan 0.000 0.444 73 G N 4.043 112.866 108.800 0.039 0.000 2.561 73 G HA2 0.387 4.350 3.960 0.006 0.000 0.310 73 G HA3 0.387 4.350 3.960 0.006 0.000 0.310 73 G C -1.252 173.683 174.900 0.058 0.000 1.292 73 G CA -0.337 44.789 45.100 0.044 0.000 0.811 73 G HN 0.330 nan 8.290 nan 0.000 0.482 74 T N -0.020 114.570 114.554 0.061 0.000 2.856 74 T HA 0.533 4.886 4.350 0.006 0.000 0.292 74 T C -0.631 174.118 174.700 0.082 0.000 0.980 74 T CA -0.073 62.076 62.100 0.083 0.000 1.091 74 T CB 1.535 70.448 68.868 0.074 0.000 0.936 74 T HN 0.602 nan 8.240 nan 0.000 0.503 75 V N 5.063 125.048 119.914 0.118 0.000 2.588 75 V HA 0.513 4.636 4.120 0.006 0.000 0.304 75 V C -0.885 175.300 176.094 0.152 0.000 1.042 75 V CA -0.880 61.479 62.300 0.100 0.000 0.877 75 V CB 1.501 33.357 31.823 0.055 0.000 0.996 75 V HN 0.711 nan 8.190 nan 0.000 0.425 76 L N 6.606 127.890 121.223 0.101 0.000 2.289 76 L HA 0.679 5.022 4.340 0.006 0.000 0.285 76 L C -0.651 176.264 176.870 0.074 0.000 1.049 76 L CA -0.751 54.149 54.840 0.100 0.000 0.804 76 L CB 1.681 43.778 42.059 0.063 0.000 1.195 76 L HN 0.316 nan 8.230 nan 0.000 0.428 77 V N 1.873 121.837 119.914 0.083 0.000 2.495 77 V HA 0.966 5.089 4.120 0.006 0.000 0.298 77 V C 0.377 176.458 176.094 -0.023 0.000 1.031 77 V CA -0.282 62.033 62.300 0.026 0.000 0.871 77 V CB 1.314 33.163 31.823 0.042 0.000 0.988 77 V HN 1.018 nan 8.190 nan 0.000 0.432 78 G N 4.560 113.340 108.800 -0.033 0.000 2.321 78 G HA2 0.426 4.390 3.960 0.006 0.000 0.296 78 G HA3 0.426 4.390 3.960 0.006 0.000 0.296 78 G C -3.199 171.678 174.900 -0.039 0.000 1.287 78 G CA -0.504 44.570 45.100 -0.043 0.000 0.846 78 G HN 0.428 nan 8.290 nan 0.000 0.508 79 P HA 0.220 nan 4.420 nan 0.000 0.220 79 P C -0.004 177.271 177.300 -0.042 0.000 1.806 79 P CA 0.274 63.347 63.100 -0.045 0.000 0.976 79 P CB 0.108 31.774 31.700 -0.055 0.000 1.952 80 T N 1.849 116.383 114.554 -0.033 0.000 2.845 80 T HA 0.360 4.714 4.350 0.006 0.000 0.288 80 T C -1.588 173.096 174.700 -0.026 0.000 0.980 80 T CA -2.095 59.988 62.100 -0.027 0.000 1.071 80 T CB 0.799 69.656 68.868 -0.019 0.000 0.941 80 T HN -0.017 nan 8.240 nan 0.000 0.487 81 P HA 0.194 nan 4.420 nan 0.000 0.242 81 P C -0.129 177.160 177.300 -0.018 0.000 1.197 81 P CA 0.385 63.472 63.100 -0.022 0.000 0.765 81 P CB 0.316 32.003 31.700 -0.021 0.000 0.936 82 T N -0.316 114.228 114.554 -0.017 0.000 2.942 82 T HA 0.217 4.570 4.350 0.006 0.000 0.327 82 T C -0.906 173.786 174.700 -0.014 0.000 1.360 82 T CA -0.712 61.379 62.100 -0.015 0.000 1.055 82 T CB 1.034 69.895 68.868 -0.012 0.000 1.261 82 T HN -0.239 nan 8.240 nan 0.000 0.485 83 N N 1.869 120.561 118.700 -0.014 0.000 2.442 83 N HA 0.355 5.099 4.740 0.006 0.000 0.265 83 N C -0.746 174.758 175.510 -0.010 0.000 1.138 83 N CA -0.023 53.019 53.050 -0.013 0.000 0.956 83 N CB 1.125 39.603 38.487 -0.015 0.000 1.067 83 N HN 0.268 nan 8.380 nan 0.000 0.474 84 V N 3.970 123.879 119.914 -0.007 0.000 2.487 84 V HA 0.349 4.472 4.120 0.006 0.000 0.298 84 V C 0.098 176.191 176.094 -0.003 0.000 1.028 84 V CA -0.857 61.440 62.300 -0.005 0.000 0.860 84 V CB 1.914 33.735 31.823 -0.003 0.000 0.991 84 V HN 0.412 nan 8.190 nan 0.000 0.427 85 I N 4.662 125.229 120.570 -0.005 0.000 2.301 85 I HA 0.472 4.645 4.170 0.006 0.000 0.292 85 I C 0.915 177.031 176.117 -0.002 0.000 1.046 85 I CA 0.333 61.630 61.300 -0.004 0.000 1.282 85 I CB 0.730 38.724 38.000 -0.009 0.000 1.409 85 I HN 0.696 nan 8.210 nan 0.000 0.484 86 G N 5.690 114.492 108.800 0.004 0.000 2.557 86 G HA2 0.407 4.370 3.960 0.006 0.000 0.302 86 G HA3 0.407 4.370 3.960 0.006 0.000 0.302 86 G C 0.818 175.722 174.900 0.006 0.000 1.311 86 G CA -0.564 44.539 45.100 0.005 0.000 1.030 86 G HN 0.558 nan 8.290 nan 0.000 0.509 87 R N 0.087 120.591 120.500 0.008 0.000 2.152 87 R HA -0.116 4.227 4.340 0.006 0.000 0.232 87 R C 2.366 178.673 176.300 0.011 0.000 1.117 87 R CA 1.290 57.394 56.100 0.007 0.000 0.981 87 R CB -0.106 30.200 30.300 0.009 0.000 0.870 87 R HN 0.703 nan 8.270 nan 0.000 0.451 88 N N 1.208 119.916 118.700 0.014 0.000 2.205 88 N HA -0.190 4.554 4.740 0.006 0.000 0.186 88 N C 1.500 177.021 175.510 0.018 0.000 1.015 88 N CA 1.418 54.479 53.050 0.018 0.000 0.862 88 N CB -0.197 38.304 38.487 0.023 0.000 0.986 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.198 121.034 121.223 0.015 0.000 2.470 89 L HA 0.217 4.560 4.340 0.006 0.000 0.219 89 L C 2.391 179.264 176.870 0.005 0.000 1.071 89 L CA 0.003 54.851 54.840 0.013 0.000 0.850 89 L CB -0.151 41.915 42.059 0.012 0.000 1.040 89 L HN -0.019 nan 8.230 nan 0.000 0.475 90 L N 0.248 121.470 121.223 -0.001 0.000 2.131 90 L HA -0.178 4.166 4.340 0.006 0.000 0.210 90 L C 2.788 179.655 176.870 -0.004 0.000 1.092 90 L CA 1.890 56.723 54.840 -0.010 0.000 0.759 90 L CB -0.997 41.056 42.059 -0.011 0.000 0.903 90 L HN 0.432 nan 8.230 nan 0.000 0.435 91 T N -3.451 111.106 114.554 0.005 0.000 2.867 91 T HA -0.217 4.136 4.350 0.006 0.000 0.268 91 T C 1.754 176.464 174.700 0.017 0.000 1.057 91 T CA 0.943 63.048 62.100 0.010 0.000 1.136 91 T CB -0.258 68.617 68.868 0.012 0.000 0.874 91 T HN 0.384 nan 8.240 nan 0.000 0.466 92 Q N 0.851 120.663 119.800 0.021 0.000 2.297 92 Q HA 0.163 4.507 4.340 0.006 0.000 0.204 92 Q C 2.222 178.253 176.000 0.052 0.000 0.962 92 Q CA 0.970 56.793 55.803 0.033 0.000 0.879 92 Q CB -0.360 28.398 28.738 0.033 0.000 0.947 92 Q HN 0.836 nan 8.270 nan 0.000 0.462 93 I N -4.022 116.568 120.570 0.034 0.000 3.812 93 I HA 0.359 4.532 4.170 0.006 0.000 0.320 93 I C 0.763 176.899 176.117 0.032 0.000 1.276 93 I CA 0.403 61.731 61.300 0.047 0.000 1.164 93 I CB -0.142 37.804 38.000 -0.090 0.000 1.009 93 I HN 0.108 nan 8.210 nan 0.000 0.431 94 G N 1.697 110.513 108.800 0.028 0.000 2.221 94 G HA2 -0.317 3.646 3.960 0.006 0.000 0.265 94 G HA3 -0.317 3.646 3.960 0.006 0.000 0.265 94 G C 0.222 175.123 174.900 0.002 0.000 1.041 94 G CA 0.173 45.287 45.100 0.023 0.000 0.807 94 G HN 0.633 nan 8.290 nan 0.000 0.502 95 C N 1.718 121.008 119.300 -0.016 0.000 2.593 95 C HA 0.815 5.278 4.460 0.006 0.000 0.409 95 C C 1.191 176.176 174.990 -0.008 0.000 1.304 95 C CA 0.723 59.727 59.018 -0.023 0.000 2.007 95 C CB -0.194 27.525 27.740 -0.036 0.000 2.614 95 C HN 1.093 nan 8.230 nan 0.000 0.585 96 T N 4.509 119.061 114.554 -0.005 0.000 2.906 96 T HA 0.618 4.971 4.350 0.006 0.000 0.295 96 T C -0.806 173.901 174.700 0.012 0.000 1.075 96 T CA -0.809 61.292 62.100 0.002 0.000 1.005 96 T CB 1.013 69.880 68.868 -0.003 0.000 1.136 96 T HN 0.623 nan 8.240 nan 0.000 0.498 97 L N 2.120 123.359 121.223 0.027 0.000 2.307 97 L HA 0.555 4.898 4.340 0.006 0.000 0.282 97 L C 0.150 177.056 176.870 0.059 0.000 1.051 97 L CA -0.796 54.081 54.840 0.062 0.000 0.804 97 L CB 0.881 43.002 42.059 0.103 0.000 1.197 97 L HN 0.703 nan 8.230 nan 0.000 0.431 98 N N 3.693 122.448 118.700 0.093 0.000 2.235 98 N HA 0.709 5.453 4.740 0.006 0.000 0.293 98 N C -1.208 174.411 175.510 0.182 0.000 1.083 98 N CA -0.420 52.653 53.050 0.038 0.000 0.801 98 N CB 2.956 41.449 38.487 0.010 0.000 1.559 98 N HN 0.451 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574