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 3el9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.541 120.351 119.800 0.017 0.000 2.316 2 Q HA 0.697 5.036 4.340 -0.002 0.000 0.264 2 Q C -1.125 174.886 176.000 0.018 0.000 0.987 2 Q CA -0.653 55.157 55.803 0.013 0.000 0.852 2 Q CB 1.072 29.823 28.738 0.022 0.000 1.287 2 Q HN 0.376 nan 8.270 nan 0.000 0.448 3 I N 3.907 124.481 120.570 0.006 0.000 2.382 3 I HA 0.274 4.443 4.170 -0.002 0.000 0.286 3 I C 0.432 176.545 176.117 -0.006 0.000 1.002 3 I CA -0.731 60.575 61.300 0.009 0.000 1.135 3 I CB 1.786 39.785 38.000 -0.001 0.000 1.288 3 I HN 0.710 nan 8.210 nan 0.000 0.448 4 T N 3.465 118.027 114.554 0.014 0.000 2.788 4 T HA 0.493 4.842 4.350 -0.002 0.000 0.280 4 T C 0.416 175.057 174.700 -0.097 0.000 0.984 4 T CA -0.531 61.541 62.100 -0.048 0.000 0.972 4 T CB 1.373 70.273 68.868 0.053 0.000 1.039 4 T HN 0.501 nan 8.240 nan 0.000 0.530 5 L N -0.407 120.643 121.223 -0.288 0.000 3.168 5 L HA 0.332 4.671 4.340 -0.002 0.000 0.277 5 L C 1.104 177.837 176.870 -0.229 0.000 1.245 5 L CA -0.560 54.139 54.840 -0.234 0.000 1.035 5 L CB -0.084 41.819 42.059 -0.260 0.000 1.399 5 L HN 0.770 nan 8.230 nan 0.000 0.580 6 W N 1.750 123.044 121.300 -0.010 0.000 2.363 6 W HA -0.114 4.545 4.660 -0.002 0.000 0.296 6 W C 1.417 177.930 176.519 -0.011 0.000 1.212 6 W CA 0.531 57.870 57.345 -0.010 0.000 1.260 6 W CB 0.142 29.597 29.460 -0.007 0.000 1.131 6 W HN 0.109 nan 8.180 nan 0.000 0.530 7 K N -0.097 120.425 120.400 0.203 0.000 2.346 7 K HA 0.564 4.883 4.320 -0.002 0.000 0.238 7 K C -0.333 176.297 176.600 0.051 0.000 1.039 7 K CA -1.032 55.321 56.287 0.109 0.000 0.861 7 K CB 0.828 33.388 32.500 0.099 0.000 1.278 7 K HN -0.283 nan 8.250 nan 0.000 0.460 8 R N 1.344 121.863 120.500 0.032 0.000 2.538 8 R HA 0.056 4.395 4.340 -0.002 0.000 0.282 8 R C -1.871 174.436 176.300 0.010 0.000 1.009 8 R CA -1.136 54.970 56.100 0.011 0.000 1.063 8 R CB -0.002 30.303 30.300 0.007 0.000 0.945 8 R HN 0.479 nan 8.270 nan 0.000 0.414 9 P HA 0.025 nan 4.420 nan 0.000 0.230 9 P C -0.752 176.547 177.300 -0.001 0.000 1.791 9 P CA 0.229 63.328 63.100 -0.002 0.000 1.020 9 P CB 0.066 31.756 31.700 -0.016 0.000 1.977 10 L N 2.521 123.748 121.223 0.006 0.000 2.305 10 L HA 0.406 4.745 4.340 -0.002 0.000 0.281 10 L C 0.881 177.755 176.870 0.008 0.000 1.085 10 L CA -0.623 54.220 54.840 0.005 0.000 0.813 10 L CB 1.345 43.408 42.059 0.006 0.000 1.157 10 L HN 0.100 nan 8.230 nan 0.000 0.436 11 V N -0.636 119.282 119.914 0.006 0.000 3.130 11 V HA 0.587 4.707 4.120 -0.002 0.000 0.310 11 V C -0.081 176.019 176.094 0.010 0.000 1.158 11 V CA -0.714 61.592 62.300 0.011 0.000 1.029 11 V CB 1.888 33.717 31.823 0.011 0.000 1.057 11 V HN 0.610 nan 8.190 nan 0.000 0.436 12 T N 4.266 118.828 114.554 0.014 0.000 2.832 12 T HA 0.642 4.991 4.350 -0.002 0.000 0.296 12 T C 0.043 174.752 174.700 0.014 0.000 0.968 12 T CA 0.204 62.310 62.100 0.011 0.000 1.107 12 T CB 0.282 69.157 68.868 0.012 0.000 0.916 12 T HN 0.916 nan 8.240 nan 0.000 0.517 13 I N -1.329 119.246 120.570 0.008 0.000 2.797 13 I HA 0.943 5.112 4.170 -0.002 0.000 0.307 13 I C -0.039 176.080 176.117 0.003 0.000 1.033 13 I CA -1.645 59.660 61.300 0.008 0.000 1.071 13 I CB 1.744 39.746 38.000 0.004 0.000 1.255 13 I HN 0.531 nan 8.210 nan 0.000 0.445 14 R N 4.281 124.783 120.500 0.003 0.000 2.393 14 R HA 0.850 5.189 4.340 -0.002 0.000 0.315 14 R C -1.467 174.828 176.300 -0.008 0.000 0.952 14 R CA -0.529 55.569 56.100 -0.003 0.000 0.842 14 R CB 1.237 31.537 30.300 -0.000 0.000 1.163 14 R HN 0.871 nan 8.270 nan 0.000 0.450 15 I N 1.254 121.814 120.570 -0.018 0.000 2.534 15 I HA 0.583 4.752 4.170 -0.002 0.000 0.288 15 I C 0.961 177.057 176.117 -0.034 0.000 1.077 15 I CA 0.093 61.377 61.300 -0.027 0.000 1.051 15 I CB 2.132 40.109 38.000 -0.038 0.000 1.234 15 I HN 1.106 nan 8.210 nan 0.000 0.425 16 G N 4.641 113.422 108.800 -0.032 0.000 2.249 16 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.273 16 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.273 16 G C 1.028 175.915 174.900 -0.022 0.000 1.036 16 G CA 0.429 45.510 45.100 -0.031 0.000 0.824 16 G HN 1.998 nan 8.290 nan 0.000 0.504 17 G N -2.063 106.728 108.800 -0.016 0.000 2.189 17 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.267 17 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.267 17 G C 0.288 175.180 174.900 -0.013 0.000 0.975 17 G CA 1.306 46.398 45.100 -0.012 0.000 0.644 17 G HN 1.194 nan 8.290 nan 0.000 0.537 18 Q N -0.600 119.190 119.800 -0.017 0.000 2.301 18 Q HA 0.731 5.070 4.340 -0.002 0.000 0.267 18 Q C -0.029 175.962 176.000 -0.015 0.000 1.035 18 Q CA -0.818 54.975 55.803 -0.017 0.000 0.856 18 Q CB 1.921 30.646 28.738 -0.022 0.000 1.337 18 Q HN 0.321 nan 8.270 nan 0.000 0.450 19 L N 1.693 122.909 121.223 -0.012 0.000 2.309 19 L HA 0.552 4.891 4.340 -0.002 0.000 0.282 19 L C -0.238 176.625 176.870 -0.011 0.000 1.036 19 L CA -0.471 54.364 54.840 -0.009 0.000 0.806 19 L CB 0.967 43.023 42.059 -0.005 0.000 1.220 19 L HN 0.428 nan 8.230 nan 0.000 0.429 20 K N 1.863 122.257 120.400 -0.010 0.000 2.480 20 K HA 0.491 4.810 4.320 -0.002 0.000 0.258 20 K C -1.232 175.365 176.600 -0.006 0.000 0.990 20 K CA -1.043 55.238 56.287 -0.011 0.000 0.857 20 K CB 2.447 34.937 32.500 -0.016 0.000 1.384 20 K HN 0.351 nan 8.250 nan 0.000 0.446 21 E N 0.903 121.099 120.200 -0.006 0.000 2.175 21 E HA 0.554 4.903 4.350 -0.002 0.000 0.278 21 E C -1.063 175.534 176.600 -0.005 0.000 0.969 21 E CA -0.523 55.876 56.400 -0.003 0.000 0.796 21 E CB 1.908 31.607 29.700 -0.001 0.000 1.104 21 E HN 0.660 nan 8.360 nan 0.000 0.395 22 A N 2.591 125.409 122.820 -0.003 0.000 2.539 22 A HA 0.523 4.842 4.320 -0.002 0.000 0.296 22 A C -1.377 176.203 177.584 -0.005 0.000 1.073 22 A CA -0.739 51.294 52.037 -0.006 0.000 0.700 22 A CB 1.210 20.206 19.000 -0.006 0.000 1.296 22 A HN 0.426 nan 8.150 nan 0.000 0.405 23 L N 1.674 122.892 121.223 -0.008 0.000 2.281 23 L HA 0.454 4.793 4.340 -0.002 0.000 0.285 23 L C -0.534 176.329 176.870 -0.013 0.000 1.074 23 L CA -0.129 54.705 54.840 -0.010 0.000 0.817 23 L CB 0.431 42.482 42.059 -0.013 0.000 1.168 23 L HN 0.571 nan 8.230 nan 0.000 0.434 24 L N 5.086 126.300 121.223 -0.014 0.000 2.407 24 L HA 0.237 4.576 4.340 -0.002 0.000 0.282 24 L C -0.380 176.478 176.870 -0.021 0.000 1.110 24 L CA -0.037 54.792 54.840 -0.018 0.000 0.863 24 L CB 0.212 42.258 42.059 -0.021 0.000 1.207 24 L HN 0.571 nan 8.230 nan 0.000 0.454 25 D N 1.877 122.265 120.400 -0.020 0.000 2.446 25 D HA 0.103 4.742 4.640 -0.002 0.000 0.251 25 D C 1.210 177.497 176.300 -0.020 0.000 1.137 25 D CA -0.400 53.587 54.000 -0.022 0.000 0.890 25 D CB 1.447 42.234 40.800 -0.021 0.000 1.071 25 D HN 0.559 nan 8.370 nan 0.000 0.528 26 T N -0.207 114.334 114.554 -0.022 0.000 3.007 26 T HA 0.006 4.355 4.350 -0.002 0.000 0.270 26 T C 1.613 176.302 174.700 -0.018 0.000 1.107 26 T CA 0.669 62.759 62.100 -0.018 0.000 1.118 26 T CB 0.032 68.890 68.868 -0.016 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.444 109.230 108.800 -0.023 0.000 3.233 27 G HA2 0.536 4.495 3.960 -0.002 0.000 0.227 27 G HA3 0.536 4.495 3.960 -0.002 0.000 0.227 27 G C 0.284 175.168 174.900 -0.026 0.000 1.175 27 G CA -0.031 45.054 45.100 -0.025 0.000 0.781 27 G HN 0.811 nan 8.290 nan 0.000 0.542 28 A N 0.199 123.007 122.820 -0.021 0.000 2.304 28 A HA 0.559 4.879 4.320 -0.002 0.000 0.314 28 A C 0.435 178.013 177.584 -0.011 0.000 1.187 28 A CA -0.502 51.523 52.037 -0.020 0.000 0.810 28 A CB 1.114 20.103 19.000 -0.019 0.000 1.183 28 A HN 0.015 nan 8.150 nan 0.000 0.487 29 D N 0.834 121.228 120.400 -0.009 0.000 2.144 29 D HA -0.034 4.605 4.640 -0.002 0.000 0.200 29 D C 0.029 176.333 176.300 0.007 0.000 0.978 29 D CA 1.642 55.642 54.000 0.001 0.000 0.833 29 D CB 0.279 41.083 40.800 0.006 0.000 0.961 29 D HN 0.612 nan 8.370 nan 0.000 0.470 30 D N -0.869 119.535 120.400 0.006 0.000 2.374 30 D HA 0.275 4.914 4.640 -0.002 0.000 0.239 30 D C -0.403 175.903 176.300 0.010 0.000 0.991 30 D CA -0.307 53.702 54.000 0.015 0.000 0.960 30 D CB 1.598 42.412 40.800 0.022 0.000 1.284 30 D HN -0.263 nan 8.370 nan 0.000 0.512 31 T N 0.598 115.163 114.554 0.018 0.000 2.744 31 T HA 0.437 4.786 4.350 -0.002 0.000 0.291 31 T C -0.223 174.488 174.700 0.019 0.000 0.957 31 T CA -0.463 61.645 62.100 0.014 0.000 1.002 31 T CB 0.784 69.662 68.868 0.017 0.000 0.919 31 T HN 0.016 nan 8.240 nan 0.000 0.468 32 V N 5.758 125.677 119.914 0.008 0.000 2.483 32 V HA 0.490 4.609 4.120 -0.002 0.000 0.297 32 V C -0.327 175.766 176.094 -0.003 0.000 1.027 32 V CA -0.848 61.457 62.300 0.007 0.000 0.855 32 V CB 1.439 33.262 31.823 -0.001 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.179 124.399 121.223 -0.004 0.000 2.334 33 L HA 0.584 4.923 4.340 -0.002 0.000 0.273 33 L C 0.466 177.322 176.870 -0.024 0.000 1.013 33 L CA -0.774 54.055 54.840 -0.018 0.000 0.816 33 L CB 2.133 44.174 42.059 -0.031 0.000 1.278 33 L HN 0.608 nan 8.230 nan 0.000 0.431 34 E N 0.891 121.075 120.200 -0.027 0.000 2.436 34 E HA -0.050 4.299 4.350 -0.002 0.000 0.262 34 E C -0.323 176.252 176.600 -0.041 0.000 1.063 34 E CA -0.145 56.237 56.400 -0.030 0.000 0.944 34 E CB 0.503 30.188 29.700 -0.027 0.000 0.950 34 E HN 0.344 nan 8.360 nan 0.000 0.444 35 E N 2.797 122.972 120.200 -0.041 0.000 2.652 35 E HA -0.069 4.280 4.350 -0.002 0.000 0.255 35 E C -0.822 175.741 176.600 -0.061 0.000 0.952 35 E CA 0.892 57.260 56.400 -0.053 0.000 0.947 35 E CB 0.068 29.739 29.700 -0.047 0.000 0.912 35 E HN 0.423 nan 8.360 nan 0.000 0.489 36 M N 2.163 121.713 119.600 -0.084 0.000 2.414 36 M HA 0.368 4.847 4.480 -0.002 0.000 0.287 36 M C -1.177 175.050 176.300 -0.121 0.000 1.181 36 M CA -0.639 54.605 55.300 -0.093 0.000 0.933 36 M CB 1.614 34.153 32.600 -0.101 0.000 1.732 36 M HN 0.239 nan 8.290 nan 0.000 0.486 37 N N 2.346 120.988 118.700 -0.097 0.000 3.298 37 N HA 0.431 5.170 4.740 -0.002 0.000 0.292 37 N C -1.124 174.323 175.510 -0.105 0.000 1.271 37 N CA -0.362 52.637 53.050 -0.084 0.000 1.184 37 N CB 0.338 38.800 38.487 -0.042 0.000 1.452 37 N HN 0.568 nan 8.380 nan 0.000 0.534 38 L N 2.107 123.197 121.223 -0.221 0.000 2.456 38 L HA 0.235 4.574 4.340 -0.002 0.000 0.272 38 L C -1.473 175.344 176.870 -0.088 0.000 1.189 38 L CA -1.431 53.239 54.840 -0.283 0.000 0.846 38 L CB 0.077 41.705 42.059 -0.719 0.000 1.111 38 L HN 0.303 nan 8.230 nan 0.000 0.475 39 P HA 0.400 nan 4.420 nan 0.000 0.274 39 P C -0.095 177.348 177.300 0.238 0.000 1.246 39 P CA 0.026 63.193 63.100 0.111 0.000 0.795 39 P CB 1.170 32.908 31.700 0.064 0.000 1.006 40 G N -0.016 108.941 108.800 0.262 0.000 2.541 40 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.686 40 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.686 40 G C -1.032 174.057 174.900 0.315 0.000 1.286 40 G CA -0.910 44.348 45.100 0.263 0.000 0.894 40 G HN 0.599 nan 8.290 nan 0.000 0.575 41 K N 0.020 120.520 120.400 0.168 0.000 2.258 41 K HA 0.433 4.752 4.320 -0.002 0.000 0.264 41 K C 0.345 176.950 176.600 0.009 0.000 1.007 41 K CA 0.551 56.858 56.287 0.033 0.000 0.941 41 K CB 0.695 33.165 32.500 -0.051 0.000 0.966 41 K HN 0.646 nan 8.250 nan 0.000 0.480 42 W N -1.326 119.805 121.300 -0.282 0.000 3.047 42 W HA 0.612 5.272 4.660 -0.000 0.000 0.341 42 W C -1.187 175.180 176.519 -0.254 0.000 1.225 42 W CA -1.038 56.019 57.345 -0.481 0.000 1.150 42 W CB 0.347 29.236 29.460 -0.951 0.000 1.470 42 W HN 0.453 nan 8.180 nan 0.000 0.578 43 K N 2.100 122.501 120.400 0.003 0.000 2.324 43 K HA 0.670 4.989 4.320 -0.002 0.000 0.253 43 K C -2.877 173.843 176.600 0.200 0.000 0.932 43 K CA -1.687 54.568 56.287 -0.054 0.000 0.799 43 K CB 1.043 33.519 32.500 -0.040 0.000 1.154 43 K HN 0.336 nan 8.250 nan 0.000 0.425 44 P HA 0.292 nan 4.420 nan 0.000 0.271 44 P C -0.990 176.393 177.300 0.139 0.000 1.216 44 P CA -0.086 63.171 63.100 0.262 0.000 0.776 44 P CB 0.883 32.697 31.700 0.190 0.000 0.881 45 K N 2.208 122.692 120.400 0.139 0.000 2.536 45 K HA 0.564 4.883 4.320 -0.002 0.000 0.269 45 K C -1.102 175.567 176.600 0.115 0.000 0.965 45 K CA -0.776 55.574 56.287 0.105 0.000 0.860 45 K CB 1.564 34.124 32.500 0.100 0.000 1.423 45 K HN 0.313 nan 8.250 nan 0.000 0.438 46 M N 4.907 124.585 119.600 0.129 0.000 2.311 46 M HA 0.452 4.931 4.480 -0.002 0.000 0.325 46 M C -0.404 176.088 176.300 0.320 0.000 1.061 46 M CA -0.772 54.652 55.300 0.207 0.000 0.957 46 M CB 1.078 33.769 32.600 0.151 0.000 1.646 46 M HN 0.624 nan 8.290 nan 0.000 0.434 47 I N -0.682 120.066 120.570 0.296 0.000 2.689 47 I HA 0.971 5.140 4.170 -0.002 0.000 0.299 47 I C -0.187 175.808 176.117 -0.203 0.000 1.059 47 I CA -0.837 60.541 61.300 0.130 0.000 1.055 47 I CB 2.394 40.417 38.000 0.039 0.000 1.243 47 I HN 0.661 nan 8.210 nan 0.000 0.425 48 G N 2.669 111.054 108.800 -0.692 0.000 2.416 48 G HA2 0.695 4.654 3.960 -0.002 0.000 0.324 48 G HA3 0.695 4.654 3.960 -0.002 0.000 0.324 48 G C -0.474 174.108 174.900 -0.531 0.000 1.194 48 G CA -0.559 43.791 45.100 -1.251 0.000 0.922 48 G HN 1.065 nan 8.290 nan 0.000 0.467 49 G N 0.571 109.144 108.800 -0.379 0.000 3.209 49 G HA2 0.428 4.387 3.960 -0.002 0.000 0.236 49 G HA3 0.428 4.387 3.960 -0.002 0.000 0.236 49 G C 0.814 175.615 174.900 -0.165 0.000 1.329 49 G CA -0.546 44.429 45.100 -0.208 0.000 1.015 49 G HN 0.546 nan 8.290 nan 0.000 0.571 50 I N 0.461 120.970 120.570 -0.101 0.000 2.264 50 I HA -0.021 4.148 4.170 -0.002 0.000 0.248 50 I C 2.399 178.482 176.117 -0.057 0.000 1.111 50 I CA 2.298 63.556 61.300 -0.069 0.000 1.382 50 I CB -0.139 37.832 38.000 -0.048 0.000 1.060 50 I HN 0.442 nan 8.210 nan 0.000 0.418 51 G N -0.954 107.813 108.800 -0.055 0.000 3.042 51 G HA2 0.499 4.458 3.960 -0.002 0.000 0.212 51 G HA3 0.499 4.458 3.960 -0.002 0.000 0.212 51 G C 0.682 175.574 174.900 -0.013 0.000 1.166 51 G CA 0.411 45.495 45.100 -0.027 0.000 0.767 51 G HN 0.852 nan 8.290 nan 0.000 0.546 52 G N -0.868 107.902 108.800 -0.050 0.000 2.318 52 G HA2 0.107 4.066 3.960 -0.002 0.000 0.367 52 G HA3 0.107 4.066 3.960 -0.002 0.000 0.367 52 G C -1.084 173.763 174.900 -0.089 0.000 1.260 52 G CA -1.093 44.011 45.100 0.007 0.000 1.055 52 G HN 0.150 nan 8.290 nan 0.000 0.484 53 F N 0.922 120.875 119.950 0.006 0.000 2.425 53 F HA 0.782 5.309 4.527 -0.001 0.000 0.331 53 F C 1.127 176.932 175.800 0.008 0.000 1.085 53 F CA -0.231 57.773 58.000 0.008 0.000 1.028 53 F CB 1.656 40.662 39.000 0.010 0.000 1.177 53 F HN 0.617 nan 8.300 nan 0.000 0.487 54 I N -1.187 119.480 120.570 0.162 0.000 2.892 54 I HA 0.824 4.994 4.170 -0.002 0.000 0.306 54 I C -0.598 175.591 176.117 0.120 0.000 1.078 54 I CA -1.278 60.086 61.300 0.107 0.000 1.032 54 I CB 1.502 39.530 38.000 0.045 0.000 1.229 54 I HN 0.488 nan 8.210 nan 0.000 0.435 55 K N 3.798 124.249 120.400 0.085 0.000 2.234 55 K HA 0.728 5.047 4.320 -0.002 0.000 0.282 55 K C -0.526 176.104 176.600 0.051 0.000 1.039 55 K CA -0.072 56.262 56.287 0.078 0.000 0.928 55 K CB 0.825 33.365 32.500 0.067 0.000 1.039 55 K HN 0.997 nan 8.250 nan 0.000 0.470 56 V N -1.398 118.553 119.914 0.060 0.000 3.102 56 V HA 0.725 4.844 4.120 -0.002 0.000 0.312 56 V C -0.539 175.574 176.094 0.032 0.000 1.135 56 V CA -1.465 60.852 62.300 0.030 0.000 1.022 56 V CB 2.060 33.911 31.823 0.046 0.000 1.056 56 V HN 0.821 nan 8.190 nan 0.000 0.436 57 R N 1.687 122.161 120.500 -0.044 0.000 2.294 57 R HA 0.460 4.799 4.340 -0.002 0.000 0.319 57 R C -0.631 175.695 176.300 0.043 0.000 0.984 57 R CA -0.429 55.620 56.100 -0.084 0.000 0.861 57 R CB 1.762 31.701 30.300 -0.603 0.000 1.104 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 Q N 3.636 123.487 119.800 0.085 0.000 2.349 58 Q HA 0.173 4.512 4.340 -0.002 0.000 0.254 58 Q C -1.395 174.595 176.000 -0.016 0.000 0.980 58 Q CA -0.363 55.488 55.803 0.081 0.000 0.924 58 Q CB 0.596 29.384 28.738 0.084 0.000 1.209 58 Q HN 0.492 nan 8.270 nan 0.000 0.445 59 Y N 2.377 122.748 120.300 0.119 0.000 2.341 59 Y HA 0.308 4.858 4.550 -0.001 0.000 0.337 59 Y C -0.092 175.853 175.900 0.074 0.000 1.014 59 Y CA -0.704 57.462 58.100 0.111 0.000 1.111 59 Y CB 1.396 39.903 38.460 0.079 0.000 1.194 59 Y HN 0.576 nan 8.280 nan 0.000 0.462 60 D N 2.450 122.964 120.400 0.191 0.000 2.217 60 D HA 0.162 4.801 4.640 -0.002 0.000 0.248 60 D C -0.256 176.111 176.300 0.112 0.000 1.008 60 D CA -0.254 53.819 54.000 0.122 0.000 0.914 60 D CB 1.256 42.102 40.800 0.078 0.000 1.182 60 D HN 0.455 nan 8.370 nan 0.000 0.451 61 Q N 0.257 120.105 119.800 0.080 0.000 2.451 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.305 61 Q C -0.602 175.435 176.000 0.062 0.000 1.345 61 Q CA 0.607 56.447 55.803 0.062 0.000 0.854 61 Q CB -1.116 27.653 28.738 0.052 0.000 1.162 61 Q HN 0.407 nan 8.270 nan 0.000 0.440 62 I N 1.282 121.890 120.570 0.064 0.000 2.325 62 I HA 0.244 4.413 4.170 -0.002 0.000 0.291 62 I C -1.826 174.306 176.117 0.026 0.000 1.019 62 I CA -2.500 58.825 61.300 0.041 0.000 1.302 62 I CB 0.615 38.634 38.000 0.033 0.000 1.401 62 I HN -0.130 nan 8.210 nan 0.000 0.485 63 P HA 0.176 nan 4.420 nan 0.000 0.271 63 P C -0.653 176.652 177.300 0.008 0.000 1.220 63 P CA 0.007 63.115 63.100 0.014 0.000 0.768 63 P CB 0.738 32.445 31.700 0.011 0.000 0.848 64 V N 3.421 123.343 119.914 0.013 0.000 2.569 64 V HA 0.258 4.377 4.120 -0.002 0.000 0.301 64 V C 0.014 176.120 176.094 0.020 0.000 1.044 64 V CA -0.602 61.704 62.300 0.010 0.000 0.874 64 V CB 1.789 33.618 31.823 0.009 0.000 1.002 64 V HN 0.471 nan 8.190 nan 0.000 0.424 65 E N 4.453 124.664 120.200 0.019 0.000 2.174 65 E HA 0.567 4.916 4.350 -0.002 0.000 0.282 65 E C -1.199 175.424 176.600 0.040 0.000 0.992 65 E CA -0.526 55.893 56.400 0.031 0.000 0.803 65 E CB 1.175 30.887 29.700 0.020 0.000 1.090 65 E HN 0.632 nan 8.360 nan 0.000 0.396 66 I N 4.788 125.397 120.570 0.066 0.000 2.359 66 I HA 0.142 4.311 4.170 -0.002 0.000 0.284 66 I C 0.003 176.186 176.117 0.111 0.000 1.018 66 I CA -0.581 60.757 61.300 0.062 0.000 1.173 66 I CB 1.336 39.360 38.000 0.039 0.000 1.326 66 I HN 0.756 nan 8.210 nan 0.000 0.462 67 C N 5.728 125.079 119.300 0.085 0.000 4.235 67 C HA -0.191 4.268 4.460 -0.002 0.000 0.301 67 C C 1.605 176.695 174.990 0.166 0.000 1.409 67 C CA 0.659 59.742 59.018 0.109 0.000 2.024 67 C CB -2.251 25.551 27.740 0.102 0.000 1.286 67 C HN 1.347 nan 8.230 nan 0.000 0.746 68 G N -0.331 108.521 108.800 0.088 0.000 2.199 68 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.254 68 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.254 68 G C -0.290 174.556 174.900 -0.090 0.000 0.982 68 G CA 0.769 45.865 45.100 -0.006 0.000 0.632 68 G HN 1.112 nan 8.290 nan 0.000 0.529 69 H N 0.934 120.006 119.070 0.002 0.000 2.517 69 H HA 0.583 5.138 4.556 -0.002 0.000 0.317 69 H C 0.412 175.742 175.328 0.002 0.000 1.080 69 H CA -0.262 55.788 56.048 0.003 0.000 1.301 69 H CB 0.990 30.754 29.762 0.003 0.000 1.425 69 H HN 0.201 nan 8.280 nan 0.000 0.471 70 K N 2.122 122.572 120.400 0.083 0.000 2.249 70 K HA 0.677 4.996 4.320 -0.002 0.000 0.280 70 K C -0.460 176.174 176.600 0.056 0.000 1.033 70 K CA -0.525 55.793 56.287 0.051 0.000 0.946 70 K CB 1.322 33.836 32.500 0.023 0.000 1.005 70 K HN 0.663 nan 8.250 nan 0.000 0.469 71 A N 3.081 125.927 122.820 0.043 0.000 2.532 71 A HA 0.817 5.136 4.320 -0.002 0.000 0.290 71 A C -1.493 176.108 177.584 0.028 0.000 1.143 71 A CA -0.809 51.249 52.037 0.035 0.000 0.728 71 A CB 1.389 20.409 19.000 0.034 0.000 1.317 71 A HN 0.768 nan 8.150 nan 0.000 0.414 72 I N -0.239 120.348 120.570 0.027 0.000 2.649 72 I HA 0.654 4.823 4.170 -0.002 0.000 0.289 72 I C -0.191 175.944 176.117 0.031 0.000 1.222 72 I CA 0.463 61.779 61.300 0.028 0.000 1.046 72 I CB 1.803 39.819 38.000 0.026 0.000 1.272 72 I HN 1.390 nan 8.210 nan 0.000 0.425 73 G N 3.741 112.563 108.800 0.036 0.000 2.364 73 G HA2 0.263 4.222 3.960 -0.002 0.000 0.286 73 G HA3 0.263 4.222 3.960 -0.002 0.000 0.286 73 G C -1.354 173.579 174.900 0.056 0.000 1.241 73 G CA -0.494 44.631 45.100 0.042 0.000 0.887 73 G HN 0.437 nan 8.290 nan 0.000 0.484 74 T N 0.460 115.049 114.554 0.058 0.000 2.832 74 T HA 0.535 4.884 4.350 -0.002 0.000 0.296 74 T C -0.294 174.453 174.700 0.079 0.000 0.968 74 T CA 0.018 62.164 62.100 0.078 0.000 1.107 74 T CB 1.299 70.208 68.868 0.068 0.000 0.916 74 T HN 0.550 nan 8.240 nan 0.000 0.517 75 V N 5.215 125.197 119.914 0.113 0.000 2.540 75 V HA 0.451 4.570 4.120 -0.002 0.000 0.302 75 V C -0.302 175.883 176.094 0.151 0.000 1.035 75 V CA -0.882 61.477 62.300 0.099 0.000 0.873 75 V CB 1.744 33.604 31.823 0.062 0.000 0.992 75 V HN 0.716 nan 8.190 nan 0.000 0.428 76 L N 5.202 126.488 121.223 0.104 0.000 2.295 76 L HA 0.691 5.030 4.340 -0.002 0.000 0.285 76 L C -0.707 176.212 176.870 0.081 0.000 1.035 76 L CA -0.766 54.139 54.840 0.109 0.000 0.806 76 L CB 1.834 43.935 42.059 0.071 0.000 1.214 76 L HN 0.325 nan 8.230 nan 0.000 0.426 77 V N 2.118 122.089 119.914 0.094 0.000 2.487 77 V HA 0.943 5.062 4.120 -0.002 0.000 0.298 77 V C 0.332 176.420 176.094 -0.010 0.000 1.028 77 V CA -0.251 62.069 62.300 0.032 0.000 0.860 77 V CB 1.450 33.294 31.823 0.034 0.000 0.991 77 V HN 1.013 nan 8.190 nan 0.000 0.427 78 G N 4.982 113.769 108.800 -0.022 0.000 2.340 78 G HA2 0.456 4.415 3.960 -0.002 0.000 0.299 78 G HA3 0.456 4.415 3.960 -0.002 0.000 0.299 78 G C -3.204 171.683 174.900 -0.022 0.000 1.291 78 G CA -0.553 44.531 45.100 -0.028 0.000 0.841 78 G HN 0.400 nan 8.290 nan 0.000 0.500 79 P HA 0.220 nan 4.420 nan 0.000 0.225 79 P C 0.060 177.354 177.300 -0.011 0.000 1.813 79 P CA 0.271 63.363 63.100 -0.013 0.000 1.013 79 P CB 0.116 31.811 31.700 -0.008 0.000 1.961 80 T N 1.970 116.516 114.554 -0.014 0.000 2.909 80 T HA 0.362 4.711 4.350 -0.002 0.000 0.286 80 T C -1.287 173.404 174.700 -0.015 0.000 1.002 80 T CA -2.081 60.010 62.100 -0.015 0.000 1.074 80 T CB 0.819 69.677 68.868 -0.016 0.000 0.984 80 T HN 0.048 nan 8.240 nan 0.000 0.495 81 P HA 0.167 nan 4.420 nan 0.000 0.236 81 P C 0.241 177.533 177.300 -0.013 0.000 1.177 81 P CA 0.389 63.481 63.100 -0.013 0.000 0.773 81 P CB 0.255 31.948 31.700 -0.013 0.000 0.878 82 T N -0.192 114.353 114.554 -0.015 0.000 2.923 82 T HA 0.280 4.629 4.350 -0.002 0.000 0.311 82 T C -0.976 173.715 174.700 -0.015 0.000 1.183 82 T CA -0.821 61.271 62.100 -0.014 0.000 1.020 82 T CB 0.715 69.575 68.868 -0.013 0.000 1.165 82 T HN -0.248 nan 8.240 nan 0.000 0.482 83 N N 2.367 121.058 118.700 -0.014 0.000 2.483 83 N HA 0.318 5.058 4.740 -0.002 0.000 0.264 83 N C -0.755 174.748 175.510 -0.012 0.000 1.197 83 N CA 0.012 53.053 53.050 -0.014 0.000 0.927 83 N CB 1.272 39.750 38.487 -0.014 0.000 1.065 83 N HN 0.390 nan 8.380 nan 0.000 0.461 84 V N 3.975 123.882 119.914 -0.012 0.000 2.483 84 V HA 0.316 4.435 4.120 -0.002 0.000 0.297 84 V C -0.034 176.055 176.094 -0.008 0.000 1.027 84 V CA -0.817 61.476 62.300 -0.012 0.000 0.855 84 V CB 1.807 33.621 31.823 -0.015 0.000 0.995 84 V HN 0.426 nan 8.190 nan 0.000 0.424 85 I N 4.705 125.270 120.570 -0.008 0.000 2.304 85 I HA 0.493 4.662 4.170 -0.002 0.000 0.291 85 I C 0.932 177.045 176.117 -0.007 0.000 1.018 85 I CA 0.352 61.648 61.300 -0.006 0.000 1.260 85 I CB 0.894 38.891 38.000 -0.006 0.000 1.390 85 I HN 0.684 nan 8.210 nan 0.000 0.475 86 G N 5.738 114.536 108.800 -0.003 0.000 2.613 86 G HA2 0.407 4.366 3.960 -0.002 0.000 0.303 86 G HA3 0.407 4.366 3.960 -0.002 0.000 0.303 86 G C 0.822 175.721 174.900 -0.002 0.000 1.312 86 G CA -0.545 44.552 45.100 -0.004 0.000 1.036 86 G HN 0.560 nan 8.290 nan 0.000 0.513 87 R N 0.110 120.608 120.500 -0.002 0.000 2.152 87 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 87 R C 2.376 178.678 176.300 0.003 0.000 1.117 87 R CA 1.307 57.407 56.100 -0.001 0.000 0.981 87 R CB -0.118 30.181 30.300 -0.001 0.000 0.870 87 R HN 0.690 nan 8.270 nan 0.000 0.451 88 N N 1.237 119.942 118.700 0.008 0.000 2.205 88 N HA -0.194 4.546 4.740 -0.002 0.000 0.186 88 N C 1.485 177.002 175.510 0.013 0.000 1.015 88 N CA 1.466 54.524 53.050 0.013 0.000 0.862 88 N CB -0.218 38.281 38.487 0.019 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.295 120.934 121.223 0.010 0.000 2.470 89 L HA 0.229 4.568 4.340 -0.002 0.000 0.219 89 L C 2.416 179.286 176.870 0.001 0.000 1.071 89 L CA -0.016 54.829 54.840 0.009 0.000 0.850 89 L CB -0.148 41.918 42.059 0.011 0.000 1.040 89 L HN -0.027 nan 8.230 nan 0.000 0.475 90 L N 0.322 121.541 121.223 -0.006 0.000 2.131 90 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 90 L C 2.823 179.681 176.870 -0.019 0.000 1.092 90 L CA 1.894 56.723 54.840 -0.019 0.000 0.759 90 L CB -0.938 41.109 42.059 -0.020 0.000 0.903 90 L HN 0.458 nan 8.230 nan 0.000 0.435 91 T N -3.457 111.092 114.554 -0.008 0.000 2.821 91 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 91 T C 1.745 176.445 174.700 -0.002 0.000 1.046 91 T CA 0.944 63.041 62.100 -0.005 0.000 1.139 91 T CB -0.279 68.589 68.868 0.001 0.000 0.871 91 T HN 0.383 nan 8.240 nan 0.000 0.454 92 Q N 1.005 120.808 119.800 0.005 0.000 2.224 92 Q HA 0.093 4.432 4.340 -0.002 0.000 0.203 92 Q C 2.282 178.293 176.000 0.020 0.000 0.970 92 Q CA 1.322 57.134 55.803 0.015 0.000 0.865 92 Q CB -0.457 28.294 28.738 0.021 0.000 0.922 92 Q HN 0.855 nan 8.270 nan 0.000 0.445 93 I N -4.091 116.479 120.570 -0.000 0.000 3.875 93 I HA 0.386 4.555 4.170 -0.002 0.000 0.329 93 I C 0.702 176.778 176.117 -0.069 0.000 1.295 93 I CA 0.361 61.647 61.300 -0.023 0.000 1.129 93 I CB 0.023 37.976 38.000 -0.079 0.000 1.008 93 I HN 0.122 nan 8.210 nan 0.000 0.413 94 G N 1.583 110.362 108.800 -0.036 0.000 2.198 94 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.257 94 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.257 94 G C 0.143 175.010 174.900 -0.054 0.000 1.042 94 G CA 0.096 45.177 45.100 -0.033 0.000 0.791 94 G HN 0.594 nan 8.290 nan 0.000 0.502 95 C N 1.977 121.242 119.300 -0.059 0.000 2.514 95 C HA 0.806 5.265 4.460 -0.002 0.000 0.392 95 C C 1.210 176.181 174.990 -0.033 0.000 1.294 95 C CA 0.643 59.626 59.018 -0.058 0.000 1.957 95 C CB -0.448 27.256 27.740 -0.060 0.000 2.541 95 C HN 0.994 nan 8.230 nan 0.000 0.569 96 T N 4.664 119.202 114.554 -0.028 0.000 2.930 96 T HA 0.633 4.982 4.350 -0.002 0.000 0.290 96 T C -0.687 174.012 174.700 -0.002 0.000 1.052 96 T CA -0.809 61.282 62.100 -0.014 0.000 1.017 96 T CB 1.049 69.907 68.868 -0.016 0.000 1.137 96 T HN 0.601 nan 8.240 nan 0.000 0.511 97 L N 1.713 122.947 121.223 0.019 0.000 2.325 97 L HA 0.579 4.918 4.340 -0.002 0.000 0.279 97 L C -0.483 176.428 176.870 0.067 0.000 1.054 97 L CA -0.833 54.041 54.840 0.056 0.000 0.804 97 L CB 1.112 43.228 42.059 0.096 0.000 1.200 97 L HN 0.758 nan 8.230 nan 0.000 0.436 98 N N 2.807 121.569 118.700 0.104 0.000 2.397 98 N HA 0.661 5.400 4.740 -0.002 0.000 0.291 98 N C -1.243 174.377 175.510 0.184 0.000 1.065 98 N CA -0.503 52.582 53.050 0.058 0.000 0.884 98 N CB 1.876 40.368 38.487 0.009 0.000 1.551 98 N HN 0.397 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 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