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 2je4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG KWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.588 120.392 119.800 0.008 0.000 2.322 2 Q HA 0.698 5.055 4.340 0.029 0.000 0.265 2 Q C -1.133 174.872 176.000 0.008 0.000 0.985 2 Q CA -0.646 55.160 55.803 0.005 0.000 0.849 2 Q CB 1.070 29.816 28.738 0.013 0.000 1.274 2 Q HN 0.395 nan 8.270 nan 0.000 0.449 3 I N 4.190 124.759 120.570 -0.002 0.000 2.382 3 I HA 0.253 4.440 4.170 0.029 0.000 0.286 3 I C 0.481 176.590 176.117 -0.013 0.000 1.002 3 I CA -0.696 60.605 61.300 0.001 0.000 1.135 3 I CB 1.689 39.684 38.000 -0.007 0.000 1.288 3 I HN 0.720 nan 8.210 nan 0.000 0.448 4 T N 3.676 118.230 114.554 -0.000 0.000 2.754 4 T HA 0.460 4.827 4.350 0.029 0.000 0.286 4 T C 0.456 175.106 174.700 -0.082 0.000 0.997 4 T CA -0.493 61.568 62.100 -0.064 0.000 0.982 4 T CB 1.346 70.204 68.868 -0.016 0.000 1.027 4 T HN 0.496 nan 8.240 nan 0.000 0.529 5 L N -0.496 120.593 121.223 -0.224 0.000 3.168 5 L HA 0.333 4.690 4.340 0.029 0.000 0.277 5 L C 1.172 177.968 176.870 -0.123 0.000 1.245 5 L CA -0.577 54.167 54.840 -0.161 0.000 1.035 5 L CB -0.124 41.820 42.059 -0.192 0.000 1.399 5 L HN 0.770 nan 8.230 nan 0.000 0.580 6 W N 1.945 123.237 121.300 -0.014 0.000 2.374 6 W HA -0.128 4.556 4.660 0.040 0.000 0.288 6 W C 1.375 177.886 176.519 -0.014 0.000 1.218 6 W CA 0.600 57.937 57.345 -0.014 0.000 1.245 6 W CB 0.173 29.627 29.460 -0.010 0.000 1.126 6 W HN 0.125 nan 8.180 nan 0.000 0.545 7 K N -0.180 120.345 120.400 0.209 0.000 2.352 7 K HA 0.546 4.883 4.320 0.029 0.000 0.240 7 K C -0.300 176.335 176.600 0.059 0.000 1.017 7 K CA -1.047 55.307 56.287 0.112 0.000 0.851 7 K CB 0.918 33.473 32.500 0.093 0.000 1.261 7 K HN -0.264 nan 8.250 nan 0.000 0.451 8 R N 1.228 121.749 120.500 0.035 0.000 2.585 8 R HA 0.043 4.400 4.340 0.029 0.000 0.275 8 R C -1.884 174.425 176.300 0.014 0.000 1.018 8 R CA -1.038 55.070 56.100 0.015 0.000 1.072 8 R CB -0.085 30.220 30.300 0.008 0.000 0.953 8 R HN 0.477 nan 8.270 nan 0.000 0.419 9 P HA 0.073 nan 4.420 nan 0.000 0.231 9 P C -0.684 176.616 177.300 0.000 0.000 1.811 9 P CA 0.135 63.236 63.100 0.002 0.000 1.051 9 P CB 0.123 31.817 31.700 -0.011 0.000 1.951 10 L N 2.898 124.124 121.223 0.006 0.000 2.290 10 L HA 0.405 4.762 4.340 0.029 0.000 0.284 10 L C 0.964 177.838 176.870 0.006 0.000 1.078 10 L CA -0.595 54.248 54.840 0.004 0.000 0.815 10 L CB 1.275 43.337 42.059 0.005 0.000 1.162 10 L HN 0.115 nan 8.230 nan 0.000 0.435 11 V N -0.429 119.487 119.914 0.003 0.000 3.141 11 V HA 0.587 4.725 4.120 0.029 0.000 0.312 11 V C -0.044 176.053 176.094 0.006 0.000 1.157 11 V CA -0.719 61.585 62.300 0.006 0.000 1.041 11 V CB 1.949 33.775 31.823 0.006 0.000 1.071 11 V HN 0.612 nan 8.190 nan 0.000 0.441 12 T N 3.999 118.559 114.554 0.010 0.000 2.794 12 T HA 0.644 5.012 4.350 0.029 0.000 0.296 12 T C 0.038 174.745 174.700 0.010 0.000 0.949 12 T CA 0.236 62.341 62.100 0.008 0.000 1.101 12 T CB 0.205 69.079 68.868 0.011 0.000 0.905 12 T HN 0.925 nan 8.240 nan 0.000 0.516 13 I N 0.210 120.782 120.570 0.004 0.000 2.957 13 I HA 0.780 4.967 4.170 0.029 0.000 0.310 13 I C -0.399 175.718 176.117 -0.000 0.000 1.063 13 I CA -1.552 59.751 61.300 0.005 0.000 1.033 13 I CB 2.205 40.204 38.000 -0.001 0.000 1.230 13 I HN 0.364 nan 8.210 nan 0.000 0.447 14 R N 3.839 124.339 120.500 -0.000 0.000 2.480 14 R HA 0.758 5.115 4.340 0.029 0.000 0.306 14 R C -1.796 174.497 176.300 -0.012 0.000 0.958 14 R CA -0.679 55.417 56.100 -0.006 0.000 0.861 14 R CB 1.811 32.110 30.300 -0.002 0.000 1.171 14 R HN 0.900 nan 8.270 nan 0.000 0.445 15 I N 3.151 123.707 120.570 -0.023 0.000 2.610 15 I HA 0.341 4.529 4.170 0.029 0.000 0.289 15 I C 0.350 176.440 176.117 -0.045 0.000 1.163 15 I CA 0.142 61.420 61.300 -0.036 0.000 1.044 15 I CB 1.931 39.902 38.000 -0.048 0.000 1.251 15 I HN 0.889 nan 8.210 nan 0.000 0.424 16 G N 4.485 113.258 108.800 -0.045 0.000 2.179 16 G HA2 -0.131 3.846 3.960 0.029 0.000 0.257 16 G HA3 -0.131 3.846 3.960 0.029 0.000 0.257 16 G C 1.048 175.931 174.900 -0.029 0.000 1.010 16 G CA 0.537 45.610 45.100 -0.045 0.000 0.736 16 G HN 2.079 nan 8.290 nan 0.000 0.513 17 G N -2.540 106.248 108.800 -0.021 0.000 2.195 17 G HA2 -0.162 3.816 3.960 0.029 0.000 0.246 17 G HA3 -0.162 3.816 3.960 0.029 0.000 0.246 17 G C 0.203 175.095 174.900 -0.014 0.000 0.984 17 G CA 1.017 46.109 45.100 -0.014 0.000 0.633 17 G HN 1.134 nan 8.290 nan 0.000 0.525 18 Q N 0.153 119.941 119.800 -0.020 0.000 2.245 18 Q HA 0.709 5.066 4.340 0.029 0.000 0.256 18 Q C 0.562 176.552 176.000 -0.016 0.000 0.942 18 Q CA -0.541 55.251 55.803 -0.018 0.000 0.896 18 Q CB 1.417 30.141 28.738 -0.024 0.000 1.272 18 Q HN 0.444 nan 8.270 nan 0.000 0.442 19 L N 2.239 123.455 121.223 -0.012 0.000 2.326 19 L HA 0.453 4.811 4.340 0.029 0.000 0.278 19 L C 0.380 177.243 176.870 -0.011 0.000 1.092 19 L CA -0.100 54.735 54.840 -0.009 0.000 0.810 19 L CB 0.631 42.687 42.059 -0.005 0.000 1.153 19 L HN 0.367 nan 8.230 nan 0.000 0.439 20 K N 1.968 122.361 120.400 -0.011 0.000 2.495 20 K HA 0.399 4.737 4.320 0.029 0.000 0.268 20 K C -1.238 175.356 176.600 -0.009 0.000 1.008 20 K CA -0.908 55.371 56.287 -0.013 0.000 0.882 20 K CB 2.624 35.112 32.500 -0.020 0.000 1.443 20 K HN 0.445 nan 8.250 nan 0.000 0.447 21 E N 0.846 121.040 120.200 -0.009 0.000 2.197 21 E HA 0.550 4.918 4.350 0.029 0.000 0.281 21 E C -1.587 175.007 176.600 -0.009 0.000 0.995 21 E CA -0.558 55.838 56.400 -0.007 0.000 0.808 21 E CB 1.344 31.041 29.700 -0.005 0.000 1.093 21 E HN 0.618 nan 8.360 nan 0.000 0.394 22 A N 3.965 126.780 122.820 -0.007 0.000 2.556 22 A HA 0.500 4.838 4.320 0.029 0.000 0.294 22 A C -1.746 175.833 177.584 -0.009 0.000 1.091 22 A CA -0.805 51.226 52.037 -0.010 0.000 0.704 22 A CB 1.347 20.340 19.000 -0.011 0.000 1.300 22 A HN 0.588 nan 8.150 nan 0.000 0.406 23 L N 1.485 122.701 121.223 -0.011 0.000 2.276 23 L HA 0.521 4.878 4.340 0.029 0.000 0.286 23 L C -0.655 176.207 176.870 -0.014 0.000 1.061 23 L CA -0.187 54.646 54.840 -0.012 0.000 0.807 23 L CB 0.563 42.614 42.059 -0.014 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.021 126.235 121.223 -0.016 0.000 2.325 24 L HA 0.272 4.629 4.340 0.029 0.000 0.284 24 L C -0.465 176.392 176.870 -0.021 0.000 1.089 24 L CA -0.084 54.745 54.840 -0.019 0.000 0.836 24 L CB 0.362 42.407 42.059 -0.023 0.000 1.184 24 L HN 0.588 nan 8.230 nan 0.000 0.444 25 D N 1.850 122.238 120.400 -0.020 0.000 2.446 25 D HA 0.111 4.768 4.640 0.029 0.000 0.251 25 D C 1.173 177.461 176.300 -0.020 0.000 1.137 25 D CA -0.404 53.583 54.000 -0.022 0.000 0.890 25 D CB 1.414 42.200 40.800 -0.022 0.000 1.071 25 D HN 0.568 nan 8.370 nan 0.000 0.528 26 T N -0.289 114.252 114.554 -0.021 0.000 3.035 26 T HA 0.021 4.389 4.350 0.029 0.000 0.268 26 T C 1.686 176.376 174.700 -0.016 0.000 1.109 26 T CA 0.637 62.728 62.100 -0.016 0.000 1.119 26 T CB 0.055 68.915 68.868 -0.013 0.000 0.900 26 T HN 0.297 nan 8.240 nan 0.000 0.503 27 G N 0.580 109.366 108.800 -0.023 0.000 2.985 27 G HA2 0.507 4.484 3.960 0.029 0.000 0.209 27 G HA3 0.507 4.484 3.960 0.029 0.000 0.209 27 G C 0.375 175.260 174.900 -0.026 0.000 1.165 27 G CA 0.002 45.087 45.100 -0.025 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.278 123.085 122.820 -0.023 0.000 2.271 28 A HA 0.550 4.888 4.320 0.029 0.000 0.317 28 A C 0.561 178.136 177.584 -0.014 0.000 1.245 28 A CA -0.512 51.511 52.037 -0.023 0.000 0.857 28 A CB 0.998 19.985 19.000 -0.022 0.000 1.175 28 A HN 0.028 nan 8.150 nan 0.000 0.512 29 D N 0.854 121.246 120.400 -0.012 0.000 2.178 29 D HA -0.025 4.632 4.640 0.029 0.000 0.202 29 D C -0.019 176.283 176.300 0.003 0.000 0.974 29 D CA 1.555 55.554 54.000 -0.002 0.000 0.841 29 D CB 0.286 41.088 40.800 0.003 0.000 0.953 29 D HN 0.629 nan 8.370 nan 0.000 0.478 30 D N -0.816 119.585 120.400 0.001 0.000 2.423 30 D HA 0.270 4.927 4.640 0.029 0.000 0.235 30 D C -0.431 175.872 176.300 0.004 0.000 1.011 30 D CA -0.371 53.635 54.000 0.009 0.000 0.963 30 D CB 1.649 42.459 40.800 0.015 0.000 1.349 30 D HN -0.285 nan 8.370 nan 0.000 0.508 31 T N 0.562 115.122 114.554 0.010 0.000 2.767 31 T HA 0.452 4.819 4.350 0.029 0.000 0.284 31 T C -0.218 174.485 174.700 0.006 0.000 0.973 31 T CA -0.486 61.617 62.100 0.005 0.000 0.996 31 T CB 0.911 69.784 68.868 0.008 0.000 0.927 31 T HN 0.045 nan 8.240 nan 0.000 0.456 32 V N 5.618 125.529 119.914 -0.005 0.000 2.443 32 V HA 0.563 4.700 4.120 0.029 0.000 0.293 32 V C -0.365 175.718 176.094 -0.018 0.000 1.021 32 V CA -0.767 61.528 62.300 -0.009 0.000 0.848 32 V CB 1.274 33.089 31.823 -0.014 0.000 0.998 32 V HN 0.800 nan 8.190 nan 0.000 0.424 33 I N 3.048 123.604 120.570 -0.024 0.000 2.545 33 I HA 0.420 4.607 4.170 0.029 0.000 0.292 33 I C 0.018 176.108 176.117 -0.045 0.000 1.040 33 I CA -0.514 60.764 61.300 -0.037 0.000 1.068 33 I CB 2.663 40.635 38.000 -0.047 0.000 1.251 33 I HN 0.651 nan 8.210 nan 0.000 0.424 34 E N 5.574 125.748 120.200 -0.043 0.000 1.936 34 E HA 0.202 4.569 4.350 0.029 0.000 0.267 34 E C -0.760 175.805 176.600 -0.060 0.000 1.076 34 E CA -0.071 56.300 56.400 -0.048 0.000 0.870 34 E CB 0.588 30.266 29.700 -0.037 0.000 1.093 34 E HN 0.436 nan 8.360 nan 0.000 0.411 38 L N 2.229 123.399 121.223 -0.088 0.000 2.461 38 L HA 0.324 4.682 4.340 0.029 0.000 0.272 38 L C -1.194 175.715 176.870 0.064 0.000 1.197 38 L CA -0.829 53.947 54.840 -0.106 0.000 0.836 38 L CB -0.128 41.689 42.059 -0.403 0.000 1.105 38 L HN -0.012 nan 8.230 nan 0.000 0.477 39 P HA 0.472 nan 4.420 nan 0.000 0.277 39 P C -0.215 177.240 177.300 0.258 0.000 1.271 39 P CA -0.046 63.147 63.100 0.154 0.000 0.795 39 P CB 1.262 33.015 31.700 0.089 0.000 1.101 40 G N -0.282 108.674 108.800 0.261 0.000 2.570 40 G HA2 -0.062 3.915 3.960 0.029 0.000 0.686 40 G HA3 -0.062 3.915 3.960 0.029 0.000 0.686 40 G C -1.212 173.864 174.900 0.294 0.000 1.257 40 G CA -0.922 44.347 45.100 0.281 0.000 0.846 40 G HN 0.622 nan 8.290 nan 0.000 0.627 41 K N 0.272 120.756 120.400 0.140 0.000 2.237 41 K HA 0.597 4.934 4.320 0.029 0.000 0.270 41 K C 0.440 176.993 176.600 -0.079 0.000 1.015 41 K CA 0.055 56.325 56.287 -0.028 0.000 0.949 41 K CB 0.899 33.362 32.500 -0.061 0.000 0.976 41 K HN 0.645 nan 8.250 nan 0.000 0.472 42 W N 1.076 122.186 121.300 -0.318 0.000 3.042 42 W HA 0.477 5.154 4.660 0.029 0.000 0.342 42 W C -1.467 174.900 176.519 -0.255 0.000 1.240 42 W CA -1.059 55.992 57.345 -0.490 0.000 1.166 42 W CB 0.569 29.419 29.460 -1.018 0.000 1.469 42 W HN 0.493 nan 8.180 nan 0.000 0.579 43 K N 1.124 121.597 120.400 0.121 0.000 2.435 43 K HA 0.620 4.957 4.320 0.029 0.000 0.251 43 K C -2.849 173.939 176.600 0.313 0.000 0.954 43 K CA -1.895 54.440 56.287 0.081 0.000 0.820 43 K CB 2.620 35.118 32.500 -0.002 0.000 1.292 43 K HN -0.022 nan 8.250 nan 0.000 0.436 44 P HA 0.139 nan 4.420 nan 0.000 0.275 44 P C -1.176 176.209 177.300 0.142 0.000 1.228 44 P CA -0.184 63.078 63.100 0.270 0.000 0.786 44 P CB 1.120 32.951 31.700 0.218 0.000 0.927 48 G N 0.914 109.295 108.800 -0.700 0.000 2.569 48 G HA2 0.932 4.909 3.960 0.029 0.000 0.300 48 G HA3 0.932 4.909 3.960 0.029 0.000 0.300 48 G C -0.703 173.870 174.900 -0.545 0.000 1.269 48 G CA -0.504 43.868 45.100 -1.215 0.000 0.959 48 G HN 1.377 nan 8.290 nan 0.000 0.478 49 G N -1.179 107.358 108.800 -0.437 0.000 2.500 49 G HA2 0.425 4.402 3.960 0.029 0.000 0.299 49 G HA3 0.425 4.402 3.960 0.029 0.000 0.299 49 G C -0.994 173.809 174.900 -0.161 0.000 1.242 49 G CA -0.929 44.035 45.100 -0.227 0.000 0.859 49 G HN 0.700 nan 8.290 nan 0.000 0.481 50 I N 1.671 122.182 120.570 -0.099 0.000 2.710 50 I HA 0.307 4.495 4.170 0.029 0.000 0.286 50 I C 1.591 177.674 176.117 -0.057 0.000 1.181 50 I CA 2.035 63.297 61.300 -0.064 0.000 1.430 50 I CB 0.876 38.849 38.000 -0.046 0.000 1.367 50 I HN 1.412 nan 8.210 nan 0.000 0.577 51 G N 3.627 112.406 108.800 -0.035 0.000 2.176 51 G HA2 -0.053 3.925 3.960 0.029 0.000 0.253 51 G HA3 -0.053 3.925 3.960 0.029 0.000 0.253 51 G C 0.559 175.456 174.900 -0.006 0.000 0.979 51 G CA -0.054 45.035 45.100 -0.017 0.000 0.641 51 G HN 1.573 nan 8.290 nan 0.000 0.530 52 G N -1.388 107.392 108.800 -0.033 0.000 2.416 52 G HA2 0.299 4.276 3.960 0.029 0.000 0.203 52 G HA3 0.299 4.276 3.960 0.029 0.000 0.203 52 G C -0.381 174.472 174.900 -0.079 0.000 1.227 52 G CA -0.127 44.994 45.100 0.035 0.000 1.041 52 G HN 1.145 nan 8.290 nan 0.000 0.546 53 F N 0.913 120.865 119.950 0.002 0.000 2.470 53 F HA 0.814 5.359 4.527 0.030 0.000 0.329 53 F C 1.083 176.885 175.800 0.002 0.000 1.072 53 F CA -0.197 57.805 58.000 0.003 0.000 0.989 53 F CB 1.734 40.737 39.000 0.005 0.000 1.193 53 F HN 0.658 nan 8.300 nan 0.000 0.481 54 I N -1.208 119.456 120.570 0.157 0.000 2.934 54 I HA 0.578 4.765 4.170 0.029 0.000 0.306 54 I C -1.329 174.854 176.117 0.109 0.000 1.110 54 I CA -1.244 60.115 61.300 0.097 0.000 1.019 54 I CB 2.284 40.305 38.000 0.035 0.000 1.227 54 I HN 0.392 nan 8.210 nan 0.000 0.434 55 K N 3.412 123.855 120.400 0.073 0.000 2.249 55 K HA 0.597 4.934 4.320 0.029 0.000 0.280 55 K C -0.536 176.078 176.600 0.024 0.000 1.033 55 K CA -0.587 55.736 56.287 0.059 0.000 0.946 55 K CB 1.775 34.303 32.500 0.047 0.000 1.005 55 K HN 0.583 nan 8.250 nan 0.000 0.469 56 V N -0.412 119.517 119.914 0.024 0.000 3.160 56 V HA 0.558 4.695 4.120 0.029 0.000 0.310 56 V C -0.883 175.184 176.094 -0.045 0.000 1.181 56 V CA -1.410 60.879 62.300 -0.020 0.000 1.047 56 V CB 1.930 33.759 31.823 0.010 0.000 1.068 56 V HN 0.683 nan 8.190 nan 0.000 0.441 57 R N 1.517 121.928 120.500 -0.150 0.000 2.294 57 R HA 0.491 4.848 4.340 0.029 0.000 0.319 57 R C -0.610 175.682 176.300 -0.014 0.000 0.984 57 R CA -0.432 55.528 56.100 -0.234 0.000 0.861 57 R CB 1.720 31.539 30.300 -0.802 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.506 123.346 119.800 0.067 0.000 2.331 58 Q HA 0.188 4.545 4.340 0.029 0.000 0.257 58 Q C -1.418 174.607 176.000 0.041 0.000 0.957 58 Q CA -0.412 55.449 55.803 0.096 0.000 0.923 58 Q CB 0.674 29.468 28.738 0.094 0.000 1.212 58 Q HN 0.506 nan 8.270 nan 0.000 0.443 59 Y N 2.373 122.741 120.300 0.113 0.000 2.352 59 Y HA 0.336 4.903 4.550 0.028 0.000 0.339 59 Y C -0.230 175.715 175.900 0.075 0.000 0.992 59 Y CA -0.770 57.398 58.100 0.114 0.000 1.100 59 Y CB 1.518 40.029 38.460 0.085 0.000 1.192 59 Y HN 0.583 nan 8.280 nan 0.000 0.458 60 D N 2.434 122.956 120.400 0.203 0.000 2.228 60 D HA 0.194 4.851 4.640 0.029 0.000 0.247 60 D C -0.346 176.023 176.300 0.115 0.000 0.995 60 D CA -0.285 53.791 54.000 0.127 0.000 0.903 60 D CB 1.333 42.184 40.800 0.084 0.000 1.205 60 D HN 0.475 nan 8.370 nan 0.000 0.459 61 Q N 0.254 120.102 119.800 0.081 0.000 2.463 61 Q HA -0.162 4.196 4.340 0.029 0.000 0.299 61 Q C -0.551 175.486 176.000 0.062 0.000 1.353 61 Q CA 0.637 56.478 55.803 0.062 0.000 0.828 61 Q CB -1.152 27.618 28.738 0.053 0.000 1.157 61 Q HN 0.424 nan 8.270 nan 0.000 0.436 62 I N 1.233 121.840 120.570 0.061 0.000 2.315 62 I HA 0.266 4.453 4.170 0.029 0.000 0.291 62 I C -1.838 174.292 176.117 0.022 0.000 1.006 62 I CA -2.368 58.955 61.300 0.038 0.000 1.265 62 I CB 0.748 38.762 38.000 0.023 0.000 1.387 62 I HN -0.143 nan 8.210 nan 0.000 0.475 63 P HA 0.176 nan 4.420 nan 0.000 0.271 63 P C -0.749 176.554 177.300 0.004 0.000 1.216 63 P CA -0.022 63.084 63.100 0.011 0.000 0.771 63 P CB 0.736 32.441 31.700 0.009 0.000 0.864 64 V N 2.966 122.885 119.914 0.009 0.000 2.532 64 V HA 0.269 4.407 4.120 0.029 0.000 0.294 64 V C -0.081 176.023 176.094 0.017 0.000 1.036 64 V CA -0.573 61.731 62.300 0.006 0.000 0.876 64 V CB 1.624 33.450 31.823 0.004 0.000 1.012 64 V HN 0.472 nan 8.190 nan 0.000 0.432 65 E N 4.188 124.398 120.200 0.017 0.000 2.197 65 E HA 0.711 5.078 4.350 0.029 0.000 0.281 65 E C -1.114 175.508 176.600 0.038 0.000 0.995 65 E CA -0.368 56.051 56.400 0.031 0.000 0.808 65 E CB 1.411 31.124 29.700 0.021 0.000 1.093 65 E HN 0.629 nan 8.360 nan 0.000 0.394 69 H N 1.731 120.802 119.070 0.001 0.000 2.519 69 H HA 0.317 4.893 4.556 0.033 0.000 0.316 69 H C -0.255 175.074 175.328 0.001 0.000 1.065 69 H CA -0.212 55.837 56.048 0.002 0.000 1.264 69 H CB 1.394 31.157 29.762 0.002 0.000 1.413 69 H HN 0.063 nan 8.280 nan 0.000 0.465 70 K N 1.954 122.398 120.400 0.073 0.000 2.218 70 K HA 0.567 4.905 4.320 0.029 0.000 0.276 70 K C -0.305 176.328 176.600 0.055 0.000 1.022 70 K CA -0.423 55.892 56.287 0.047 0.000 0.946 70 K CB 1.404 33.915 32.500 0.018 0.000 1.000 70 K HN 0.581 nan 8.250 nan 0.000 0.468 71 A N 2.800 125.645 122.820 0.041 0.000 2.532 71 A HA 0.811 5.148 4.320 0.029 0.000 0.290 71 A C -1.471 176.129 177.584 0.026 0.000 1.143 71 A CA -0.819 51.238 52.037 0.034 0.000 0.728 71 A CB 1.432 20.451 19.000 0.032 0.000 1.317 71 A HN 0.773 nan 8.150 nan 0.000 0.414 72 I N -0.144 120.441 120.570 0.026 0.000 2.649 72 I HA 0.660 4.847 4.170 0.029 0.000 0.289 72 I C -0.163 175.971 176.117 0.030 0.000 1.222 72 I CA 0.513 61.829 61.300 0.026 0.000 1.046 72 I CB 1.783 39.798 38.000 0.025 0.000 1.272 72 I HN 1.403 nan 8.210 nan 0.000 0.425 73 G N 3.774 112.595 108.800 0.035 0.000 2.364 73 G HA2 0.248 4.226 3.960 0.029 0.000 0.286 73 G HA3 0.248 4.226 3.960 0.029 0.000 0.286 73 G C -1.316 173.617 174.900 0.054 0.000 1.241 73 G CA -0.483 44.641 45.100 0.041 0.000 0.887 73 G HN 0.445 nan 8.290 nan 0.000 0.484 74 T N 0.465 115.053 114.554 0.056 0.000 2.832 74 T HA 0.534 4.902 4.350 0.029 0.000 0.296 74 T C -0.260 174.484 174.700 0.074 0.000 0.968 74 T CA 0.024 62.170 62.100 0.077 0.000 1.107 74 T CB 1.314 70.223 68.868 0.069 0.000 0.916 74 T HN 0.580 nan 8.240 nan 0.000 0.517 75 V N 5.147 125.123 119.914 0.104 0.000 2.487 75 V HA 0.445 4.583 4.120 0.029 0.000 0.298 75 V C -0.260 175.917 176.094 0.138 0.000 1.028 75 V CA -0.893 61.456 62.300 0.082 0.000 0.860 75 V CB 1.667 33.508 31.823 0.029 0.000 0.991 75 V HN 0.712 nan 8.190 nan 0.000 0.427 76 L N 4.970 126.245 121.223 0.087 0.000 2.295 76 L HA 0.673 5.030 4.340 0.029 0.000 0.285 76 L C -0.611 176.291 176.870 0.054 0.000 1.035 76 L CA -0.795 54.098 54.840 0.088 0.000 0.806 76 L CB 1.830 43.920 42.059 0.052 0.000 1.214 76 L HN 0.323 nan 8.230 nan 0.000 0.426 77 V N 2.126 122.075 119.914 0.058 0.000 2.448 77 V HA 0.908 5.046 4.120 0.029 0.000 0.295 77 V C 0.360 176.424 176.094 -0.050 0.000 1.025 77 V CA -0.208 62.088 62.300 -0.006 0.000 0.859 77 V CB 1.389 33.214 31.823 0.003 0.000 0.988 77 V HN 0.994 nan 8.190 nan 0.000 0.431 78 G N 5.441 114.212 108.800 -0.048 0.000 2.495 78 G HA2 0.581 4.559 3.960 0.029 0.000 0.294 78 G HA3 0.581 4.559 3.960 0.029 0.000 0.294 78 G C -3.447 171.430 174.900 -0.038 0.000 1.397 78 G CA -0.888 44.182 45.100 -0.050 0.000 0.790 78 G HN 0.433 nan 8.290 nan 0.000 0.486 79 P HA 0.412 nan 4.420 nan 0.000 0.271 79 P C -0.416 176.870 177.300 -0.023 0.000 1.220 79 P CA 0.329 63.414 63.100 -0.026 0.000 0.768 79 P CB 1.460 33.148 31.700 -0.019 0.000 0.848 80 T N 2.832 117.371 114.554 -0.024 0.000 3.047 80 T HA 0.380 4.748 4.350 0.029 0.000 0.340 80 T C -2.154 172.533 174.700 -0.020 0.000 1.421 80 T CA -1.398 60.689 62.100 -0.023 0.000 1.090 80 T CB 1.347 70.200 68.868 -0.025 0.000 1.292 80 T HN 0.105 nan 8.240 nan 0.000 0.480 81 P HA 0.144 nan 4.420 nan 0.000 0.223 81 P C 0.005 177.296 177.300 -0.016 0.000 1.151 81 P CA 0.460 63.550 63.100 -0.016 0.000 0.787 81 P CB 0.201 31.892 31.700 -0.014 0.000 0.788 82 V N 1.232 121.135 119.914 -0.018 0.000 2.569 82 V HA 0.236 4.373 4.120 0.029 0.000 0.301 82 V C -0.217 175.865 176.094 -0.020 0.000 1.044 82 V CA -1.109 61.180 62.300 -0.017 0.000 0.874 82 V CB 1.579 33.392 31.823 -0.016 0.000 1.002 82 V HN -0.054 nan 8.190 nan 0.000 0.424 83 N N 5.127 123.816 118.700 -0.019 0.000 2.483 83 N HA 0.361 5.118 4.740 0.029 0.000 0.264 83 N C -0.356 175.143 175.510 -0.018 0.000 1.197 83 N CA 0.148 53.185 53.050 -0.021 0.000 0.927 83 N CB 1.264 39.739 38.487 -0.021 0.000 1.065 83 N HN 0.848 nan 8.380 nan 0.000 0.461 84 I N -1.121 119.437 120.570 -0.019 0.000 2.509 84 I HA 0.483 4.671 4.170 0.029 0.000 0.293 84 I C -0.729 175.379 176.117 -0.014 0.000 1.020 84 I CA -0.978 60.312 61.300 -0.018 0.000 1.088 84 I CB 1.743 39.731 38.000 -0.021 0.000 1.267 84 I HN 0.063 nan 8.210 nan 0.000 0.430 85 I N 5.211 125.773 120.570 -0.013 0.000 2.297 85 I HA 0.466 4.653 4.170 0.029 0.000 0.291 85 I C 0.898 177.008 176.117 -0.011 0.000 1.033 85 I CA 0.107 61.401 61.300 -0.010 0.000 1.253 85 I CB 0.612 38.605 38.000 -0.010 0.000 1.396 85 I HN 0.894 nan 8.210 nan 0.000 0.476 86 G N 5.766 114.562 108.800 -0.007 0.000 2.557 86 G HA2 0.398 4.375 3.960 0.029 0.000 0.302 86 G HA3 0.398 4.375 3.960 0.029 0.000 0.302 86 G C 0.828 175.725 174.900 -0.004 0.000 1.311 86 G CA -0.527 44.569 45.100 -0.007 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.129 120.627 120.500 -0.003 0.000 2.189 87 R HA -0.110 4.247 4.340 0.029 0.000 0.223 87 R C 2.340 178.642 176.300 0.003 0.000 1.092 87 R CA 1.245 57.344 56.100 -0.001 0.000 0.989 87 R CB -0.117 30.183 30.300 -0.000 0.000 0.876 87 R HN 0.689 nan 8.270 nan 0.000 0.457 88 N N 1.215 119.919 118.700 0.007 0.000 2.205 88 N HA -0.190 4.568 4.740 0.029 0.000 0.186 88 N C 1.505 177.023 175.510 0.012 0.000 1.015 88 N CA 1.432 54.490 53.050 0.012 0.000 0.862 88 N CB -0.214 38.284 38.487 0.018 0.000 0.986 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.258 120.970 121.223 0.009 0.000 2.470 89 L HA 0.225 4.582 4.340 0.029 0.000 0.219 89 L C 2.405 179.277 176.870 0.002 0.000 1.071 89 L CA -0.007 54.838 54.840 0.009 0.000 0.850 89 L CB -0.147 41.917 42.059 0.010 0.000 1.040 89 L HN -0.024 nan 8.230 nan 0.000 0.475 90 L N 0.292 121.511 121.223 -0.005 0.000 2.079 90 L HA -0.193 4.164 4.340 0.029 0.000 0.210 90 L C 2.819 179.681 176.870 -0.014 0.000 1.081 90 L CA 1.973 56.803 54.840 -0.016 0.000 0.752 90 L CB -1.038 41.011 42.059 -0.018 0.000 0.896 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.336 111.215 114.554 -0.005 0.000 2.833 91 T HA -0.237 4.130 4.350 0.029 0.000 0.269 91 T C 1.734 176.437 174.700 0.004 0.000 1.054 91 T CA 1.062 63.162 62.100 -0.001 0.000 1.135 91 T CB -0.307 68.563 68.868 0.003 0.000 0.869 91 T HN 0.405 nan 8.240 nan 0.000 0.466 92 Q N 0.887 120.693 119.800 0.009 0.000 2.297 92 Q HA 0.142 4.499 4.340 0.029 0.000 0.204 92 Q C 2.228 178.245 176.000 0.028 0.000 0.962 92 Q CA 1.116 56.931 55.803 0.020 0.000 0.879 92 Q CB -0.389 28.363 28.738 0.024 0.000 0.947 92 Q HN 0.857 nan 8.270 nan 0.000 0.462 93 I N -4.371 116.205 120.570 0.011 0.000 3.928 93 I HA 0.400 4.588 4.170 0.029 0.000 0.335 93 I C 0.736 176.832 176.117 -0.036 0.000 1.325 93 I CA 0.333 61.635 61.300 0.003 0.000 1.107 93 I CB 0.119 38.088 38.000 -0.052 0.000 1.014 93 I HN 0.103 nan 8.210 nan 0.000 0.400 94 G N 1.388 110.178 108.800 -0.017 0.000 2.198 94 G HA2 -0.314 3.663 3.960 0.029 0.000 0.257 94 G HA3 -0.314 3.663 3.960 0.029 0.000 0.257 94 G C 0.313 175.189 174.900 -0.041 0.000 1.042 94 G CA 0.009 45.098 45.100 -0.019 0.000 0.791 94 G HN 0.955 nan 8.290 nan 0.000 0.502 95 C N 1.082 120.352 119.300 -0.049 0.000 2.601 95 C HA 0.939 5.416 4.460 0.029 0.000 0.409 95 C C 1.078 176.051 174.990 -0.028 0.000 1.293 95 C CA 0.646 59.633 59.018 -0.051 0.000 2.101 95 C CB -0.011 27.697 27.740 -0.055 0.000 2.639 95 C HN 1.414 nan 8.230 nan 0.000 0.592 96 T N 1.781 116.321 114.554 -0.024 0.000 2.906 96 T HA 0.643 5.011 4.350 0.029 0.000 0.295 96 T C -0.817 173.884 174.700 0.002 0.000 1.075 96 T CA -0.562 61.532 62.100 -0.011 0.000 1.005 96 T CB 1.213 70.073 68.868 -0.014 0.000 1.136 96 T HN 1.180 nan 8.240 nan 0.000 0.498 97 L N 2.114 123.351 121.223 0.023 0.000 2.295 97 L HA 0.608 4.966 4.340 0.029 0.000 0.285 97 L C -0.726 176.197 176.870 0.088 0.000 1.035 97 L CA -0.322 54.556 54.840 0.063 0.000 0.806 97 L CB 0.811 42.921 42.059 0.085 0.000 1.214 97 L HN 0.734 nan 8.230 nan 0.000 0.426 98 N N 5.150 123.917 118.700 0.112 0.000 2.249 98 N HA 0.657 5.414 4.740 0.029 0.000 0.296 98 N C -1.367 174.262 175.510 0.198 0.000 1.051 98 N CA -0.156 52.930 53.050 0.060 0.000 0.815 98 N CB 2.360 40.853 38.487 0.011 0.000 1.487 98 N HN 0.523 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.518 4.527 -0.016 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574