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 1hpo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.726 31.700 0.044 0.000 0.726 2 Q N 0.583 120.401 119.800 0.031 0.000 2.271 2 Q HA 0.677 5.025 4.340 0.014 0.000 0.258 2 Q C -1.109 174.913 176.000 0.037 0.000 0.936 2 Q CA -0.599 55.224 55.803 0.032 0.000 0.909 2 Q CB 0.878 29.640 28.738 0.040 0.000 1.253 2 Q HN 0.345 nan 8.270 nan 0.000 0.440 3 I N 3.633 124.222 120.570 0.032 0.000 2.406 3 I HA 0.286 4.465 4.170 0.014 0.000 0.290 3 I C 0.055 176.197 176.117 0.042 0.000 0.999 3 I CA -0.773 60.548 61.300 0.035 0.000 1.124 3 I CB 1.998 40.006 38.000 0.014 0.000 1.289 3 I HN 0.707 nan 8.210 nan 0.000 0.441 4 T N 3.844 118.446 114.554 0.080 0.000 2.922 4 T HA 0.498 4.857 4.350 0.014 0.000 0.285 4 T C 0.343 175.044 174.700 0.001 0.000 1.005 4 T CA -0.751 61.406 62.100 0.095 0.000 1.061 4 T CB 1.277 70.326 68.868 0.302 0.000 1.007 4 T HN 0.433 nan 8.240 nan 0.000 0.502 5 L N 1.466 122.575 121.223 -0.191 0.000 2.888 5 L HA 0.294 4.642 4.340 0.014 0.000 0.237 5 L C 0.678 177.307 176.870 -0.402 0.000 1.288 5 L CA -0.520 54.163 54.840 -0.262 0.000 1.110 5 L CB -0.658 41.229 42.059 -0.286 0.000 1.441 5 L HN 0.771 nan 8.230 nan 0.000 0.474 6 W N 0.005 121.297 121.300 -0.013 0.000 2.658 6 W HA -0.018 4.651 4.660 0.015 0.000 0.263 6 W C 1.104 177.616 176.519 -0.012 0.000 1.274 6 W CA 0.028 57.365 57.345 -0.012 0.000 1.343 6 W CB 0.256 29.710 29.460 -0.009 0.000 1.106 6 W HN -0.148 nan 8.180 nan 0.000 0.615 7 K N -0.270 120.197 120.400 0.112 0.000 2.444 7 K HA 0.461 4.789 4.320 0.014 0.000 0.252 7 K C -0.458 176.151 176.600 0.015 0.000 0.993 7 K CA -1.277 55.050 56.287 0.067 0.000 0.847 7 K CB 1.540 34.089 32.500 0.081 0.000 1.340 7 K HN -0.177 nan 8.250 nan 0.000 0.446 8 R N 2.580 123.084 120.500 0.006 0.000 2.480 8 R HA 0.057 4.405 4.340 0.014 0.000 0.303 8 R C -1.851 174.445 176.300 -0.007 0.000 0.985 8 R CA -0.952 55.142 56.100 -0.011 0.000 1.051 8 R CB 0.091 30.386 30.300 -0.009 0.000 0.935 8 R HN 0.401 nan 8.270 nan 0.000 0.410 9 P HA -0.001 nan 4.420 nan 0.000 0.235 9 P C -0.578 176.716 177.300 -0.009 0.000 1.765 9 P CA 0.303 63.396 63.100 -0.012 0.000 1.034 9 P CB 0.054 31.740 31.700 -0.024 0.000 1.984 10 L N 2.427 123.648 121.223 -0.003 0.000 2.326 10 L HA 0.381 4.730 4.340 0.014 0.000 0.278 10 L C 0.888 177.759 176.870 0.002 0.000 1.092 10 L CA -0.638 54.201 54.840 -0.002 0.000 0.810 10 L CB 1.438 43.497 42.059 0.001 0.000 1.153 10 L HN 0.104 nan 8.230 nan 0.000 0.439 11 V N -0.618 119.297 119.914 0.001 0.000 3.102 11 V HA 0.579 4.707 4.120 0.014 0.000 0.312 11 V C -0.198 175.900 176.094 0.006 0.000 1.135 11 V CA -0.622 61.681 62.300 0.005 0.000 1.022 11 V CB 1.962 33.787 31.823 0.003 0.000 1.056 11 V HN 0.621 nan 8.190 nan 0.000 0.436 12 T N 4.647 119.208 114.554 0.011 0.000 2.743 12 T HA 0.631 4.990 4.350 0.014 0.000 0.293 12 T C 0.019 174.727 174.700 0.013 0.000 0.945 12 T CA 0.022 62.128 62.100 0.010 0.000 1.030 12 T CB 0.194 69.069 68.868 0.012 0.000 0.912 12 T HN 0.879 nan 8.240 nan 0.000 0.483 13 I N 0.307 120.882 120.570 0.008 0.000 2.607 13 I HA 0.722 4.901 4.170 0.014 0.000 0.305 13 I C -0.335 175.785 176.117 0.005 0.000 0.995 13 I CA -1.134 60.172 61.300 0.009 0.000 1.148 13 I CB 1.784 39.787 38.000 0.004 0.000 1.323 13 I HN 0.329 nan 8.210 nan 0.000 0.461 14 K N 5.965 126.369 120.400 0.006 0.000 2.521 14 K HA 0.587 4.915 4.320 0.014 0.000 0.248 14 K C -1.584 175.014 176.600 -0.004 0.000 0.978 14 K CA -0.530 55.757 56.287 0.001 0.000 0.947 14 K CB 1.450 33.952 32.500 0.004 0.000 1.165 14 K HN 0.789 nan 8.250 nan 0.000 0.445 15 I N 1.735 122.298 120.570 -0.012 0.000 2.785 15 I HA 0.445 4.623 4.170 0.014 0.000 0.302 15 I C 0.784 176.883 176.117 -0.030 0.000 1.069 15 I CA 0.053 61.340 61.300 -0.021 0.000 1.045 15 I CB 1.817 39.803 38.000 -0.025 0.000 1.236 15 I HN 0.827 nan 8.210 nan 0.000 0.429 16 G N 4.017 112.794 108.800 -0.038 0.000 2.219 16 G HA2 -0.241 3.728 3.960 0.014 0.000 0.271 16 G HA3 -0.241 3.728 3.960 0.014 0.000 0.271 16 G C 1.093 175.975 174.900 -0.030 0.000 0.991 16 G CA 0.860 45.933 45.100 -0.044 0.000 0.685 16 G HN 2.042 nan 8.290 nan 0.000 0.531 17 G N -1.874 106.913 108.800 -0.021 0.000 2.279 17 G HA2 -0.222 3.747 3.960 0.014 0.000 0.223 17 G HA3 -0.222 3.747 3.960 0.014 0.000 0.223 17 G C 0.375 175.267 174.900 -0.013 0.000 1.015 17 G CA 0.947 46.038 45.100 -0.015 0.000 0.621 17 G HN 1.131 nan 8.290 nan 0.000 0.506 18 Q N 0.084 119.874 119.800 -0.017 0.000 2.312 18 Q HA 0.728 5.077 4.340 0.014 0.000 0.236 18 Q C 0.192 176.186 176.000 -0.011 0.000 0.965 18 Q CA -0.287 55.508 55.803 -0.014 0.000 0.894 18 Q CB 1.450 30.177 28.738 -0.018 0.000 1.225 18 Q HN 0.400 nan 8.270 nan 0.000 0.478 19 L N 1.624 122.843 121.223 -0.008 0.000 2.309 19 L HA 0.494 4.842 4.340 0.014 0.000 0.282 19 L C -0.304 176.562 176.870 -0.006 0.000 1.036 19 L CA -0.344 54.493 54.840 -0.005 0.000 0.806 19 L CB 1.046 43.104 42.059 -0.002 0.000 1.220 19 L HN 0.477 nan 8.230 nan 0.000 0.429 20 K N 1.801 122.198 120.400 -0.005 0.000 2.482 20 K HA 0.479 4.808 4.320 0.014 0.000 0.257 20 K C -1.327 175.271 176.600 -0.004 0.000 0.969 20 K CA -0.988 55.295 56.287 -0.007 0.000 0.842 20 K CB 2.583 35.077 32.500 -0.010 0.000 1.359 20 K HN 0.291 nan 8.250 nan 0.000 0.441 21 E N 0.734 120.932 120.200 -0.004 0.000 2.216 21 E HA 0.583 4.942 4.350 0.014 0.000 0.279 21 E C -1.612 174.985 176.600 -0.005 0.000 0.997 21 E CA -0.341 56.058 56.400 -0.003 0.000 0.817 21 E CB 1.598 31.296 29.700 -0.003 0.000 1.096 21 E HN 0.615 nan 8.360 nan 0.000 0.393 22 A N 3.340 126.157 122.820 -0.004 0.000 2.539 22 A HA 0.641 4.970 4.320 0.014 0.000 0.296 22 A C -1.837 175.742 177.584 -0.009 0.000 1.073 22 A CA -0.735 51.298 52.037 -0.007 0.000 0.700 22 A CB 1.099 20.095 19.000 -0.006 0.000 1.296 22 A HN 0.538 nan 8.150 nan 0.000 0.405 23 L N 1.287 122.503 121.223 -0.012 0.000 2.309 23 L HA 0.581 4.930 4.340 0.014 0.000 0.282 23 L C -0.743 176.116 176.870 -0.018 0.000 1.036 23 L CA -0.361 54.470 54.840 -0.015 0.000 0.806 23 L CB 1.156 43.204 42.059 -0.018 0.000 1.220 23 L HN 0.611 nan 8.230 nan 0.000 0.429 24 L N 4.652 125.863 121.223 -0.020 0.000 2.325 24 L HA 0.311 4.659 4.340 0.014 0.000 0.284 24 L C -0.530 176.324 176.870 -0.027 0.000 1.089 24 L CA -0.121 54.706 54.840 -0.023 0.000 0.836 24 L CB 0.520 42.564 42.059 -0.026 0.000 1.184 24 L HN 0.552 nan 8.230 nan 0.000 0.444 25 D N 2.040 122.425 120.400 -0.025 0.000 2.462 25 D HA 0.119 4.767 4.640 0.014 0.000 0.245 25 D C 1.110 177.395 176.300 -0.025 0.000 1.122 25 D CA -0.335 53.648 54.000 -0.028 0.000 0.864 25 D CB 1.723 42.507 40.800 -0.026 0.000 1.098 25 D HN 0.594 nan 8.370 nan 0.000 0.541 26 T N -0.096 114.442 114.554 -0.027 0.000 3.035 26 T HA 0.039 4.398 4.350 0.014 0.000 0.268 26 T C 1.717 176.405 174.700 -0.020 0.000 1.109 26 T CA 0.729 62.816 62.100 -0.021 0.000 1.119 26 T CB 0.151 69.007 68.868 -0.020 0.000 0.900 26 T HN 0.307 nan 8.240 nan 0.000 0.503 27 G N 1.154 109.938 108.800 -0.026 0.000 2.494 27 G HA2 0.414 4.383 3.960 0.014 0.000 0.216 27 G HA3 0.414 4.383 3.960 0.014 0.000 0.216 27 G C 0.681 175.568 174.900 -0.022 0.000 1.140 27 G CA 0.072 45.156 45.100 -0.026 0.000 0.801 27 G HN 0.811 nan 8.290 nan 0.000 0.536 28 A N 0.849 123.656 122.820 -0.021 0.000 2.409 28 A HA 0.416 4.745 4.320 0.014 0.000 0.267 28 A C 0.941 178.520 177.584 -0.008 0.000 1.127 28 A CA -0.228 51.799 52.037 -0.016 0.000 0.795 28 A CB 0.437 19.427 19.000 -0.016 0.000 1.061 28 A HN 0.162 nan 8.150 nan 0.000 0.502 29 D N 1.224 121.623 120.400 -0.003 0.000 2.103 29 D HA -0.050 4.598 4.640 0.014 0.000 0.199 29 D C 0.090 176.394 176.300 0.008 0.000 0.978 29 D CA 1.347 55.350 54.000 0.004 0.000 0.829 29 D CB 0.219 41.024 40.800 0.009 0.000 0.981 29 D HN 0.629 nan 8.370 nan 0.000 0.464 30 D N -0.034 120.372 120.400 0.009 0.000 2.392 30 D HA 0.227 4.875 4.640 0.014 0.000 0.246 30 D C -0.393 175.914 176.300 0.011 0.000 1.013 30 D CA -0.214 53.795 54.000 0.015 0.000 0.993 30 D CB 1.850 42.663 40.800 0.022 0.000 1.219 30 D HN -0.224 nan 8.370 nan 0.000 0.538 31 T N 0.792 115.356 114.554 0.016 0.000 2.743 31 T HA 0.343 4.702 4.350 0.014 0.000 0.293 31 T C 0.023 174.733 174.700 0.016 0.000 0.945 31 T CA -0.491 61.617 62.100 0.013 0.000 1.030 31 T CB 0.668 69.545 68.868 0.016 0.000 0.912 31 T HN 0.028 nan 8.240 nan 0.000 0.483 32 V N 5.543 125.462 119.914 0.008 0.000 2.459 32 V HA 0.549 4.678 4.120 0.014 0.000 0.295 32 V C -0.223 175.872 176.094 0.001 0.000 1.029 32 V CA -0.931 61.373 62.300 0.006 0.000 0.874 32 V CB 1.436 33.259 31.823 -0.000 0.000 0.985 32 V HN 0.704 nan 8.190 nan 0.000 0.438 33 I N 3.282 123.853 120.570 0.003 0.000 2.608 33 I HA 0.409 4.588 4.170 0.014 0.000 0.295 33 I C 0.503 176.613 176.117 -0.011 0.000 1.049 33 I CA -0.574 60.723 61.300 -0.005 0.000 1.063 33 I CB 2.303 40.299 38.000 -0.006 0.000 1.248 33 I HN 0.910 nan 8.210 nan 0.000 0.424 34 E N 3.509 123.700 120.200 -0.016 0.000 2.425 34 E HA -0.004 4.354 4.350 0.014 0.000 0.258 34 E C -0.258 176.327 176.600 -0.025 0.000 1.151 34 E CA -0.459 55.929 56.400 -0.019 0.000 0.958 34 E CB 0.710 30.400 29.700 -0.018 0.000 0.968 34 E HN 0.449 nan 8.360 nan 0.000 0.451 35 E N 1.458 121.642 120.200 -0.028 0.000 2.502 35 E HA 0.072 4.430 4.350 0.014 0.000 0.261 35 E C -0.288 176.290 176.600 -0.037 0.000 0.974 35 E CA 0.725 57.105 56.400 -0.034 0.000 0.936 35 E CB 0.196 29.876 29.700 -0.034 0.000 0.926 35 E HN 0.569 nan 8.360 nan 0.000 0.459 36 M N 0.739 120.311 119.600 -0.048 0.000 3.015 36 M HA 0.329 4.818 4.480 0.014 0.000 0.272 36 M C -1.328 174.921 176.300 -0.085 0.000 1.085 36 M CA -0.805 54.460 55.300 -0.059 0.000 0.795 36 M CB 1.149 33.711 32.600 -0.063 0.000 1.632 36 M HN 0.125 nan 8.290 nan 0.000 0.535 37 S N 1.737 117.387 115.700 -0.083 0.000 2.465 37 S HA 0.738 5.217 4.470 0.014 0.000 0.279 37 S C -0.662 173.831 174.600 -0.178 0.000 1.201 37 S CA -0.582 57.560 58.200 -0.098 0.000 1.053 37 S CB 0.069 63.239 63.200 -0.049 0.000 0.953 37 S HN 0.446 nan 8.310 nan 0.000 0.488 38 L N 4.548 125.579 121.223 -0.319 0.000 2.333 38 L HA 0.633 4.982 4.340 0.014 0.000 0.263 38 L C -2.093 174.584 176.870 -0.322 0.000 1.014 38 L CA -2.134 52.424 54.840 -0.470 0.000 0.820 38 L CB 1.991 43.449 42.059 -1.000 0.000 1.352 38 L HN 0.404 nan 8.230 nan 0.000 0.421 39 P HA 0.549 nan 4.420 nan 0.000 0.284 39 P C -0.197 177.183 177.300 0.134 0.000 1.258 39 P CA 0.066 63.165 63.100 -0.002 0.000 0.824 39 P CB 1.830 33.528 31.700 -0.003 0.000 1.038 40 G N 1.540 110.450 108.800 0.182 0.000 2.526 40 G HA2 -0.088 3.880 3.960 0.014 0.000 0.250 40 G HA3 -0.088 3.880 3.960 0.014 0.000 0.250 40 G C -1.064 174.001 174.900 0.275 0.000 1.289 40 G CA -0.895 44.334 45.100 0.215 0.000 0.947 40 G HN 0.709 nan 8.290 nan 0.000 0.517 41 R N -0.179 120.435 120.500 0.190 0.000 2.720 41 R HA 0.682 5.031 4.340 0.014 0.000 0.272 41 R C 0.124 176.479 176.300 0.093 0.000 0.991 41 R CA -0.439 55.711 56.100 0.085 0.000 1.010 41 R CB 1.483 31.765 30.300 -0.030 0.000 1.141 41 R HN 0.757 nan 8.270 nan 0.000 0.494 42 W N -0.557 120.644 121.300 -0.165 0.000 2.967 42 W HA 0.635 5.298 4.660 0.005 0.000 0.342 42 W C -1.216 175.188 176.519 -0.192 0.000 1.162 42 W CA -0.880 56.266 57.345 -0.333 0.000 1.085 42 W CB 0.533 29.584 29.460 -0.681 0.000 1.460 42 W HN 0.100 nan 8.180 nan 0.000 0.584 43 K N 1.030 121.545 120.400 0.191 0.000 2.395 43 K HA 0.626 4.955 4.320 0.014 0.000 0.247 43 K C -2.688 174.113 176.600 0.334 0.000 0.973 43 K CA -1.508 54.847 56.287 0.113 0.000 0.828 43 K CB 2.325 34.850 32.500 0.042 0.000 1.272 43 K HN 0.391 nan 8.250 nan 0.000 0.439 44 P HA 0.494 nan 4.420 nan 0.000 0.284 44 P C -1.192 176.177 177.300 0.115 0.000 1.258 44 P CA -0.581 62.672 63.100 0.257 0.000 0.824 44 P CB 1.133 32.968 31.700 0.224 0.000 1.038 45 K N 1.655 122.103 120.400 0.080 0.000 2.551 45 K HA 0.562 4.891 4.320 0.014 0.000 0.269 45 K C -1.146 175.485 176.600 0.051 0.000 0.949 45 K CA -0.713 55.606 56.287 0.054 0.000 0.849 45 K CB 1.994 34.521 32.500 0.046 0.000 1.411 45 K HN 0.454 nan 8.250 nan 0.000 0.432 46 M N 4.930 124.566 119.600 0.061 0.000 2.253 46 M HA 0.447 4.936 4.480 0.014 0.000 0.314 46 M C -0.624 175.772 176.300 0.160 0.000 1.019 46 M CA -0.891 54.468 55.300 0.099 0.000 0.932 46 M CB 1.501 34.131 32.600 0.051 0.000 1.606 46 M HN 0.519 nan 8.290 nan 0.000 0.430 47 I N -0.339 120.342 120.570 0.185 0.000 2.509 47 I HA 0.802 4.981 4.170 0.014 0.000 0.293 47 I C 0.221 176.428 176.117 0.150 0.000 1.020 47 I CA -0.904 60.489 61.300 0.155 0.000 1.088 47 I CB 1.902 39.939 38.000 0.063 0.000 1.267 47 I HN 0.691 nan 8.210 nan 0.000 0.430 48 G N 3.676 112.494 108.800 0.030 0.000 2.333 48 G HA2 0.563 4.532 3.960 0.014 0.000 0.290 48 G HA3 0.563 4.532 3.960 0.014 0.000 0.290 48 G C 0.005 174.699 174.900 -0.344 0.000 1.150 48 G CA -0.303 44.495 45.100 -0.504 0.000 0.895 48 G HN 1.022 nan 8.290 nan 0.000 0.444 49 G N 1.124 109.710 108.800 -0.356 0.000 2.613 49 G HA2 0.458 4.426 3.960 0.014 0.000 0.303 49 G HA3 0.458 4.426 3.960 0.014 0.000 0.303 49 G C 1.279 176.049 174.900 -0.215 0.000 1.312 49 G CA -0.414 44.562 45.100 -0.208 0.000 1.036 49 G HN 0.753 nan 8.290 nan 0.000 0.513 50 I N -2.009 118.479 120.570 -0.137 0.000 2.179 50 I HA 0.065 4.243 4.170 0.014 0.000 0.242 50 I C 2.120 178.169 176.117 -0.114 0.000 1.088 50 I CA 1.499 62.729 61.300 -0.115 0.000 1.357 50 I CB -0.393 37.561 38.000 -0.077 0.000 1.051 50 I HN 0.417 nan 8.210 nan 0.000 0.409 51 G N 0.384 109.126 108.800 -0.097 0.000 3.026 51 G HA2 0.497 4.465 3.960 0.014 0.000 0.208 51 G HA3 0.497 4.465 3.960 0.014 0.000 0.208 51 G C 0.576 175.430 174.900 -0.076 0.000 1.169 51 G CA 0.429 45.486 45.100 -0.071 0.000 0.788 51 G HN 0.898 nan 8.290 nan 0.000 0.533 52 G N -1.015 107.693 108.800 -0.153 0.000 2.302 52 G HA2 0.226 4.195 3.960 0.014 0.000 0.276 52 G HA3 0.226 4.195 3.960 0.014 0.000 0.276 52 G C -1.169 173.562 174.900 -0.282 0.000 1.316 52 G CA -1.138 43.874 45.100 -0.146 0.000 0.988 52 G HN 0.121 nan 8.290 nan 0.000 0.479 53 F N 0.570 120.517 119.950 -0.004 0.000 2.483 53 F HA 0.853 5.387 4.527 0.012 0.000 0.329 53 F C 0.984 176.781 175.800 -0.005 0.000 1.064 53 F CA -0.487 57.511 58.000 -0.004 0.000 0.986 53 F CB 1.901 40.900 39.000 -0.002 0.000 1.218 53 F HN 0.638 nan 8.300 nan 0.000 0.484 54 I N -1.529 119.154 120.570 0.189 0.000 2.969 54 I HA 0.603 4.781 4.170 0.014 0.000 0.307 54 I C -1.578 174.593 176.117 0.090 0.000 1.149 54 I CA -1.264 60.096 61.300 0.099 0.000 1.008 54 I CB 2.510 40.536 38.000 0.044 0.000 1.232 54 I HN 0.400 nan 8.210 nan 0.000 0.435 55 K N 2.973 123.401 120.400 0.048 0.000 2.156 55 K HA 0.720 5.049 4.320 0.014 0.000 0.271 55 K C -0.771 175.823 176.600 -0.010 0.000 0.995 55 K CA -0.767 55.536 56.287 0.027 0.000 0.890 55 K CB 2.291 34.803 32.500 0.020 0.000 1.073 55 K HN 0.591 nan 8.250 nan 0.000 0.454 56 V N -0.618 119.284 119.914 -0.021 0.000 3.078 56 V HA 0.576 4.704 4.120 0.014 0.000 0.311 56 V C -1.023 174.991 176.094 -0.134 0.000 1.138 56 V CA -1.320 60.938 62.300 -0.070 0.000 1.007 56 V CB 1.993 33.799 31.823 -0.028 0.000 1.045 56 V HN 0.689 nan 8.190 nan 0.000 0.432 57 R N 2.068 122.412 120.500 -0.261 0.000 2.255 57 R HA 0.490 4.839 4.340 0.014 0.000 0.326 57 R C -0.677 175.457 176.300 -0.275 0.000 0.986 57 R CA -0.447 55.378 56.100 -0.459 0.000 0.847 57 R CB 1.889 31.569 30.300 -1.034 0.000 1.111 57 R HN 0.923 nan 8.270 nan 0.000 0.452 58 Q N 3.547 123.257 119.800 -0.150 0.000 2.303 58 Q HA 0.211 4.559 4.340 0.014 0.000 0.257 58 Q C -1.443 174.457 176.000 -0.166 0.000 0.941 58 Q CA -0.419 55.339 55.803 -0.076 0.000 0.931 58 Q CB 0.740 29.485 28.738 0.013 0.000 1.215 58 Q HN 0.509 nan 8.270 nan 0.000 0.437 59 Y N 2.362 122.711 120.300 0.082 0.000 2.377 59 Y HA 0.357 4.914 4.550 0.012 0.000 0.339 59 Y C -0.215 175.722 175.900 0.062 0.000 1.011 59 Y CA -0.712 57.441 58.100 0.089 0.000 1.093 59 Y CB 1.667 40.163 38.460 0.060 0.000 1.201 59 Y HN 0.631 nan 8.280 nan 0.000 0.455 60 D N 1.514 122.036 120.400 0.204 0.000 2.384 60 D HA 0.195 4.844 4.640 0.014 0.000 0.250 60 D C -0.155 176.213 176.300 0.113 0.000 1.029 60 D CA -0.309 53.767 54.000 0.126 0.000 0.990 60 D CB 1.185 42.036 40.800 0.086 0.000 1.175 60 D HN 0.475 nan 8.370 nan 0.000 0.532 61 Q N -0.406 119.440 119.800 0.077 0.000 2.480 61 Q HA -0.163 4.186 4.340 0.014 0.000 0.265 61 Q C -0.384 175.647 176.000 0.052 0.000 1.072 61 Q CA 0.635 56.473 55.803 0.059 0.000 1.018 61 Q CB -1.151 27.621 28.738 0.056 0.000 1.433 61 Q HN 0.429 nan 8.270 nan 0.000 0.513 62 I N 1.275 121.878 120.570 0.054 0.000 2.416 62 I HA 0.211 4.390 4.170 0.014 0.000 0.288 62 I C 1.306 177.436 176.117 0.020 0.000 1.051 62 I CA -0.520 60.798 61.300 0.030 0.000 1.375 62 I CB 0.462 38.474 38.000 0.021 0.000 1.407 62 I HN 0.055 nan 8.210 nan 0.000 0.516 63 I N 7.370 127.946 120.570 0.011 0.000 2.496 63 I HA 0.281 4.460 4.170 0.014 0.000 0.285 63 I C 0.154 176.275 176.117 0.007 0.000 1.080 63 I CA 0.049 61.355 61.300 0.011 0.000 1.404 63 I CB 0.822 38.827 38.000 0.008 0.000 1.403 63 I HN 0.500 nan 8.210 nan 0.000 0.539 64 I N 5.562 126.140 120.570 0.014 0.000 2.692 64 I HA 0.330 4.509 4.170 0.014 0.000 0.293 64 I C -1.023 175.108 176.117 0.023 0.000 1.200 64 I CA -0.463 60.845 61.300 0.013 0.000 1.036 64 I CB 2.166 40.172 38.000 0.010 0.000 1.258 64 I HN 0.603 nan 8.210 nan 0.000 0.421 65 E N 7.846 128.060 120.200 0.023 0.000 2.028 65 E HA 0.414 4.772 4.350 0.014 0.000 0.266 65 E C -1.099 175.526 176.600 0.043 0.000 0.962 65 E CA -0.592 55.829 56.400 0.036 0.000 0.784 65 E CB 0.810 30.526 29.700 0.026 0.000 1.114 65 E HN 0.591 nan 8.360 nan 0.000 0.414 66 I N 5.523 126.127 120.570 0.057 0.000 2.294 66 I HA 0.034 4.213 4.170 0.014 0.000 0.295 66 I C 0.458 176.626 176.117 0.084 0.000 1.098 66 I CA -0.584 60.743 61.300 0.044 0.000 1.277 66 I CB 0.118 38.127 38.000 0.016 0.000 1.434 66 I HN 0.780 nan 8.210 nan 0.000 0.498 67 C N 4.643 123.984 119.300 0.068 0.000 2.862 67 C HA -0.145 4.324 4.460 0.014 0.000 0.237 67 C C 1.310 176.401 174.990 0.168 0.000 1.339 67 C CA -0.075 58.996 59.018 0.089 0.000 2.397 67 C CB -2.577 25.203 27.740 0.066 0.000 1.520 67 C HN 1.356 nan 8.230 nan 0.000 0.423 68 G N 1.151 110.019 108.800 0.114 0.000 2.956 68 G HA2 -0.173 3.796 3.960 0.014 0.000 0.210 68 G HA3 -0.173 3.796 3.960 0.014 0.000 0.210 68 G C -0.216 174.702 174.900 0.030 0.000 1.316 68 G CA 0.498 45.633 45.100 0.058 0.000 0.819 68 G HN 1.435 nan 8.290 nan 0.000 0.544 69 H N 2.213 121.286 119.070 0.004 0.000 2.722 69 H HA 0.537 5.102 4.556 0.014 0.000 0.328 69 H C 0.540 175.871 175.328 0.004 0.000 1.067 69 H CA 0.620 56.670 56.048 0.005 0.000 1.447 69 H CB 0.980 30.745 29.762 0.006 0.000 1.469 69 H HN 0.591 nan 8.280 nan 0.000 0.544 70 K N 0.771 121.233 120.400 0.103 0.000 2.235 70 K HA 0.895 5.224 4.320 0.014 0.000 0.266 70 K C -0.327 176.309 176.600 0.060 0.000 0.980 70 K CA -0.781 55.543 56.287 0.062 0.000 0.849 70 K CB 1.496 34.015 32.500 0.032 0.000 1.098 70 K HN 0.736 nan 8.250 nan 0.000 0.445 71 A N 2.570 125.419 122.820 0.048 0.000 2.322 71 A HA 0.910 5.238 4.320 0.014 0.000 0.327 71 A C -0.494 177.108 177.584 0.030 0.000 1.134 71 A CA -1.250 50.810 52.037 0.038 0.000 0.831 71 A CB 0.751 19.770 19.000 0.033 0.000 1.288 71 A HN 0.880 nan 8.150 nan 0.000 0.472 72 I N 0.802 121.389 120.570 0.028 0.000 2.531 72 I HA 0.576 4.754 4.170 0.014 0.000 0.283 72 I C 0.379 176.514 176.117 0.030 0.000 1.083 72 I CA 0.066 61.382 61.300 0.027 0.000 1.071 72 I CB 1.832 39.847 38.000 0.025 0.000 1.210 72 I HN 0.913 nan 8.210 nan 0.000 0.450 73 G N 3.163 111.983 108.800 0.034 0.000 2.664 73 G HA2 0.429 4.398 3.960 0.014 0.000 0.303 73 G HA3 0.429 4.398 3.960 0.014 0.000 0.303 73 G C -1.167 173.765 174.900 0.052 0.000 1.243 73 G CA -0.375 44.749 45.100 0.039 0.000 0.826 73 G HN 0.230 nan 8.290 nan 0.000 0.498 74 T N 0.407 114.994 114.554 0.054 0.000 2.869 74 T HA 0.543 4.902 4.350 0.014 0.000 0.295 74 T C -0.332 174.411 174.700 0.073 0.000 0.987 74 T CA -0.010 62.133 62.100 0.071 0.000 1.109 74 T CB 1.398 70.302 68.868 0.060 0.000 0.932 74 T HN 0.484 nan 8.240 nan 0.000 0.518 75 V N 4.480 124.458 119.914 0.106 0.000 2.656 75 V HA 0.451 4.580 4.120 0.014 0.000 0.307 75 V C -0.402 175.771 176.094 0.131 0.000 1.051 75 V CA -0.941 61.417 62.300 0.097 0.000 0.893 75 V CB 1.877 33.749 31.823 0.081 0.000 0.999 75 V HN 0.721 nan 8.190 nan 0.000 0.426 76 L N 4.570 125.842 121.223 0.082 0.000 2.272 76 L HA 0.599 4.947 4.340 0.014 0.000 0.289 76 L C -0.601 176.301 176.870 0.054 0.000 1.032 76 L CA -0.737 54.141 54.840 0.063 0.000 0.810 76 L CB 1.784 43.862 42.059 0.031 0.000 1.205 76 L HN 0.351 nan 8.230 nan 0.000 0.422 77 V N 3.045 122.995 119.914 0.059 0.000 2.350 77 V HA 0.818 4.947 4.120 0.014 0.000 0.276 77 V C 0.526 176.598 176.094 -0.037 0.000 1.028 77 V CA -0.083 62.233 62.300 0.027 0.000 0.860 77 V CB 1.050 32.925 31.823 0.088 0.000 0.990 77 V HN 0.983 nan 8.190 nan 0.000 0.453 78 G N 5.618 114.399 108.800 -0.032 0.000 2.634 78 G HA2 0.555 4.523 3.960 0.014 0.000 0.309 78 G HA3 0.555 4.523 3.960 0.014 0.000 0.309 78 G C -3.070 171.812 174.900 -0.030 0.000 1.299 78 G CA -0.625 44.449 45.100 -0.043 0.000 0.798 78 G HN 0.398 nan 8.290 nan 0.000 0.490 79 P HA 0.230 nan 4.420 nan 0.000 0.225 79 P C -0.283 177.009 177.300 -0.014 0.000 1.830 79 P CA 0.237 63.327 63.100 -0.017 0.000 1.051 79 P CB 0.368 32.059 31.700 -0.014 0.000 1.929 80 T N 1.906 116.451 114.554 -0.015 0.000 2.902 80 T HA 0.419 4.778 4.350 0.014 0.000 0.283 80 T C -1.357 173.334 174.700 -0.015 0.000 1.009 80 T CA -1.995 60.096 62.100 -0.015 0.000 1.051 80 T CB 0.868 69.727 68.868 -0.014 0.000 0.999 80 T HN -0.032 nan 8.240 nan 0.000 0.474 81 P HA 0.080 nan 4.420 nan 0.000 0.217 81 P C -0.224 177.067 177.300 -0.014 0.000 1.150 81 P CA 0.631 63.722 63.100 -0.015 0.000 0.832 81 P CB 0.030 31.719 31.700 -0.017 0.000 0.787 82 V N -5.361 114.544 119.914 -0.015 0.000 3.147 82 V HA 0.467 4.596 4.120 0.014 0.000 0.299 82 V C -1.288 174.798 176.094 -0.014 0.000 1.302 82 V CA -1.469 60.823 62.300 -0.014 0.000 1.015 82 V CB 1.763 33.578 31.823 -0.014 0.000 1.086 82 V HN -0.235 nan 8.190 nan 0.000 0.437 83 N N 3.043 121.736 118.700 -0.012 0.000 2.483 83 N HA 0.469 5.217 4.740 0.014 0.000 0.264 83 N C -0.595 174.908 175.510 -0.011 0.000 1.197 83 N CA -0.052 52.991 53.050 -0.011 0.000 0.927 83 N CB 0.774 39.255 38.487 -0.010 0.000 1.065 83 N HN 0.657 nan 8.380 nan 0.000 0.461 84 I N 2.374 122.938 120.570 -0.010 0.000 2.530 84 I HA 0.401 4.579 4.170 0.014 0.000 0.297 84 I C 0.011 176.123 176.117 -0.008 0.000 1.011 84 I CA -0.615 60.678 61.300 -0.012 0.000 1.107 84 I CB 1.683 39.675 38.000 -0.013 0.000 1.285 84 I HN 0.239 nan 8.210 nan 0.000 0.436 85 I N 4.309 124.873 120.570 -0.010 0.000 2.382 85 I HA 0.407 4.586 4.170 0.014 0.000 0.285 85 I C 0.680 176.791 176.117 -0.009 0.000 1.007 85 I CA -0.069 61.227 61.300 -0.007 0.000 1.142 85 I CB 1.057 39.051 38.000 -0.010 0.000 1.289 85 I HN 0.641 nan 8.210 nan 0.000 0.453 86 G N 5.321 114.119 108.800 -0.004 0.000 2.537 86 G HA2 0.399 4.368 3.960 0.014 0.000 0.297 86 G HA3 0.399 4.368 3.960 0.014 0.000 0.297 86 G C 0.848 175.746 174.900 -0.004 0.000 1.310 86 G CA -0.473 44.624 45.100 -0.005 0.000 1.027 86 G HN 0.574 nan 8.290 nan 0.000 0.505 87 R N 0.142 120.641 120.500 -0.003 0.000 2.159 87 R HA -0.140 4.209 4.340 0.014 0.000 0.237 87 R C 2.454 178.756 176.300 0.003 0.000 1.131 87 R CA 1.485 57.584 56.100 -0.001 0.000 0.982 87 R CB -0.158 30.142 30.300 0.001 0.000 0.868 87 R HN 0.710 nan 8.270 nan 0.000 0.453 88 N N 1.210 119.914 118.700 0.007 0.000 2.149 88 N HA -0.205 4.543 4.740 0.014 0.000 0.188 88 N C 1.478 176.995 175.510 0.011 0.000 1.019 88 N CA 1.521 54.578 53.050 0.011 0.000 0.857 88 N CB -0.225 38.273 38.487 0.017 0.000 0.997 88 N HN 0.301 nan 8.380 nan 0.000 0.426 89 L N -0.203 121.025 121.223 0.008 0.000 2.554 89 L HA 0.246 4.595 4.340 0.014 0.000 0.225 89 L C 2.237 179.105 176.870 -0.003 0.000 1.104 89 L CA -0.065 54.779 54.840 0.007 0.000 0.866 89 L CB 0.021 42.085 42.059 0.009 0.000 1.047 89 L HN 0.026 nan 8.230 nan 0.000 0.468 90 L N -0.062 121.156 121.223 -0.008 0.000 2.313 90 L HA -0.085 4.264 4.340 0.014 0.000 0.214 90 L C 2.565 179.425 176.870 -0.017 0.000 1.119 90 L CA 1.380 56.208 54.840 -0.019 0.000 0.809 90 L CB -0.382 41.666 42.059 -0.019 0.000 0.933 90 L HN 0.387 nan 8.230 nan 0.000 0.449 91 T N -4.471 110.079 114.554 -0.006 0.000 3.067 91 T HA -0.103 4.256 4.350 0.014 0.000 0.261 91 T C 1.688 176.389 174.700 0.001 0.000 1.110 91 T CA 0.385 62.484 62.100 -0.002 0.000 1.113 91 T CB 0.017 68.887 68.868 0.003 0.000 0.917 91 T HN 0.306 nan 8.240 nan 0.000 0.499 92 Q N 0.801 120.603 119.800 0.003 0.000 2.172 92 Q HA 0.121 4.470 4.340 0.014 0.000 0.200 92 Q C 2.278 178.288 176.000 0.016 0.000 0.964 92 Q CA 1.191 57.001 55.803 0.013 0.000 0.855 92 Q CB -0.280 28.468 28.738 0.018 0.000 0.918 92 Q HN 0.818 nan 8.270 nan 0.000 0.444 93 I N -4.317 116.249 120.570 -0.008 0.000 3.684 93 I HA 0.318 4.496 4.170 0.014 0.000 0.304 93 I C 0.934 177.027 176.117 -0.040 0.000 1.278 93 I CA 0.703 61.985 61.300 -0.030 0.000 1.272 93 I CB 0.075 37.993 38.000 -0.136 0.000 1.029 93 I HN 0.160 nan 8.210 nan 0.000 0.458 94 G N 1.267 110.055 108.800 -0.020 0.000 2.132 94 G HA2 -0.284 3.685 3.960 0.014 0.000 0.234 94 G HA3 -0.284 3.685 3.960 0.014 0.000 0.234 94 G C 0.269 175.153 174.900 -0.027 0.000 0.989 94 G CA 0.018 45.111 45.100 -0.012 0.000 0.676 94 G HN 0.553 nan 8.290 nan 0.000 0.522 95 C N 2.120 121.395 119.300 -0.042 0.000 2.637 95 C HA 0.721 5.189 4.460 0.014 0.000 0.418 95 C C 1.175 176.155 174.990 -0.016 0.000 1.319 95 C CA 1.057 60.052 59.018 -0.039 0.000 1.949 95 C CB -0.490 27.220 27.740 -0.050 0.000 2.639 95 C HN 0.872 nan 8.230 nan 0.000 0.594 96 T N 4.996 119.546 114.554 -0.006 0.000 2.865 96 T HA 0.573 4.932 4.350 0.014 0.000 0.294 96 T C -0.935 173.780 174.700 0.026 0.000 1.119 96 T CA -0.796 61.309 62.100 0.009 0.000 1.007 96 T CB 1.053 69.925 68.868 0.007 0.000 1.225 96 T HN 0.571 nan 8.240 nan 0.000 0.515 97 L N 1.858 123.111 121.223 0.051 0.000 2.307 97 L HA 0.566 4.915 4.340 0.014 0.000 0.284 97 L C -0.329 176.624 176.870 0.139 0.000 1.023 97 L CA -0.861 54.039 54.840 0.100 0.000 0.810 97 L CB 1.188 43.327 42.059 0.133 0.000 1.231 97 L HN 0.652 nan 8.230 nan 0.000 0.423 98 N N 3.623 122.431 118.700 0.179 0.000 2.262 98 N HA 0.753 5.502 4.740 0.014 0.000 0.295 98 N C -1.116 174.600 175.510 0.343 0.000 1.161 98 N CA -0.319 52.818 53.050 0.145 0.000 0.767 98 N CB 3.037 41.562 38.487 0.062 0.000 1.499 98 N HN 0.434 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.948 119.950 -0.004 0.000 2.286 99 F HA 0.000 4.536 4.527 0.014 0.000 0.279 99 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 99 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574