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 2psu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.055 120.865 119.800 0.018 0.000 2.322 2 Q HA 0.711 5.050 4.340 -0.002 0.000 0.265 2 Q C -1.301 174.710 176.000 0.018 0.000 0.985 2 Q CA -0.651 55.160 55.803 0.014 0.000 0.849 2 Q CB 1.120 29.870 28.738 0.020 0.000 1.274 2 Q HN 0.440 nan 8.270 nan 0.000 0.449 3 I N 4.081 124.656 120.570 0.008 0.000 2.382 3 I HA 0.249 4.418 4.170 -0.002 0.000 0.286 3 I C 0.413 176.528 176.117 -0.003 0.000 1.002 3 I CA -0.665 60.641 61.300 0.011 0.000 1.135 3 I CB 1.808 39.809 38.000 0.002 0.000 1.288 3 I HN 0.721 nan 8.210 nan 0.000 0.448 4 T N 3.655 118.217 114.554 0.013 0.000 2.788 4 T HA 0.420 4.769 4.350 -0.002 0.000 0.287 4 T C 0.487 175.141 174.700 -0.077 0.000 1.007 4 T CA -0.506 61.566 62.100 -0.047 0.000 1.005 4 T CB 1.212 70.091 68.868 0.019 0.000 1.012 4 T HN 0.475 nan 8.240 nan 0.000 0.530 5 L N -0.199 120.888 121.223 -0.227 0.000 3.066 5 L HA 0.323 4.662 4.340 -0.002 0.000 0.265 5 L C 1.183 177.963 176.870 -0.149 0.000 1.232 5 L CA -0.573 54.164 54.840 -0.172 0.000 1.031 5 L CB -0.219 41.722 42.059 -0.196 0.000 1.379 5 L HN 0.776 nan 8.230 nan 0.000 0.563 6 W N 1.822 123.114 121.300 -0.013 0.000 2.363 6 W HA -0.135 4.524 4.660 -0.002 0.000 0.296 6 W C 1.444 177.956 176.519 -0.012 0.000 1.212 6 W CA 0.615 57.952 57.345 -0.012 0.000 1.260 6 W CB 0.159 29.614 29.460 -0.009 0.000 1.131 6 W HN 0.135 nan 8.180 nan 0.000 0.530 7 K N -0.083 120.447 120.400 0.217 0.000 2.346 7 K HA 0.530 4.849 4.320 -0.002 0.000 0.238 7 K C -0.228 176.407 176.600 0.059 0.000 1.039 7 K CA -1.003 55.353 56.287 0.116 0.000 0.861 7 K CB 0.816 33.375 32.500 0.099 0.000 1.278 7 K HN -0.265 nan 8.250 nan 0.000 0.460 8 R N 1.261 121.783 120.500 0.037 0.000 2.570 8 R HA 0.064 4.403 4.340 -0.002 0.000 0.277 8 R C -1.884 174.425 176.300 0.014 0.000 1.039 8 R CA -1.208 54.901 56.100 0.015 0.000 1.065 8 R CB -0.056 30.250 30.300 0.010 0.000 0.964 8 R HN 0.491 nan 8.270 nan 0.000 0.428 9 P HA 0.059 nan 4.420 nan 0.000 0.230 9 P C -0.631 176.669 177.300 0.000 0.000 1.791 9 P CA 0.195 63.295 63.100 0.001 0.000 1.020 9 P CB 0.066 31.759 31.700 -0.012 0.000 1.977 10 L N 2.465 123.692 121.223 0.006 0.000 2.326 10 L HA 0.435 4.774 4.340 -0.002 0.000 0.278 10 L C 0.866 177.740 176.870 0.006 0.000 1.092 10 L CA -0.636 54.206 54.840 0.004 0.000 0.810 10 L CB 1.401 43.464 42.059 0.006 0.000 1.153 10 L HN 0.102 nan 8.230 nan 0.000 0.439 11 V N -0.732 119.184 119.914 0.004 0.000 3.130 11 V HA 0.548 4.667 4.120 -0.002 0.000 0.310 11 V C -0.127 175.972 176.094 0.008 0.000 1.158 11 V CA -0.729 61.576 62.300 0.008 0.000 1.029 11 V CB 1.864 33.692 31.823 0.007 0.000 1.057 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 4.478 119.039 114.554 0.012 0.000 2.814 12 T HA 0.623 4.972 4.350 -0.002 0.000 0.297 12 T C 0.053 174.761 174.700 0.013 0.000 0.956 12 T CA 0.298 62.404 62.100 0.010 0.000 1.123 12 T CB 0.120 68.995 68.868 0.012 0.000 0.902 12 T HN 0.937 nan 8.240 nan 0.000 0.528 13 I N 0.366 120.940 120.570 0.007 0.000 2.846 13 I HA 0.798 4.967 4.170 -0.002 0.000 0.307 13 I C -0.404 175.714 176.117 0.002 0.000 1.053 13 I CA -1.520 59.784 61.300 0.007 0.000 1.050 13 I CB 2.215 40.216 38.000 0.002 0.000 1.239 13 I HN 0.380 nan 8.210 nan 0.000 0.439 14 R N 4.427 124.929 120.500 0.002 0.000 2.513 14 R HA 0.775 5.114 4.340 -0.002 0.000 0.301 14 R C -1.794 174.501 176.300 -0.009 0.000 0.968 14 R CA -0.674 55.424 56.100 -0.004 0.000 0.872 14 R CB 1.911 32.211 30.300 -0.000 0.000 1.177 14 R HN 0.916 nan 8.270 nan 0.000 0.444 15 I N 4.477 125.035 120.570 -0.020 0.000 2.644 15 I HA 0.501 4.670 4.170 -0.002 0.000 0.291 15 I C 0.245 176.338 176.117 -0.041 0.000 1.180 15 I CA 0.328 61.610 61.300 -0.031 0.000 1.040 15 I CB 1.761 39.736 38.000 -0.041 0.000 1.255 15 I HN 0.889 nan 8.210 nan 0.000 0.422 16 G N 4.984 113.759 108.800 -0.042 0.000 2.556 16 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.283 16 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.283 16 G C 0.653 175.537 174.900 -0.027 0.000 1.177 16 G CA 0.274 45.350 45.100 -0.041 0.000 0.978 16 G HN 1.443 nan 8.290 nan 0.000 0.554 17 G N -0.007 108.777 108.800 -0.026 0.000 3.502 17 G HA2 0.494 4.453 3.960 -0.002 0.000 0.267 17 G HA3 0.494 4.453 3.960 -0.002 0.000 0.267 17 G C 0.433 175.322 174.900 -0.018 0.000 1.090 17 G CA 0.649 45.739 45.100 -0.018 0.000 0.795 17 G HN 0.653 nan 8.290 nan 0.000 0.535 18 Q N 0.525 120.311 119.800 -0.023 0.000 2.293 18 Q HA 0.466 4.805 4.340 -0.002 0.000 0.261 18 Q C -0.649 175.340 176.000 -0.018 0.000 0.960 18 Q CA -0.449 55.341 55.803 -0.022 0.000 0.882 18 Q CB 2.531 31.251 28.738 -0.030 0.000 1.275 18 Q HN 0.138 nan 8.270 nan 0.000 0.445 19 L N 2.833 124.048 121.223 -0.013 0.000 2.312 19 L HA 0.484 4.823 4.340 -0.002 0.000 0.281 19 L C -0.143 176.720 176.870 -0.011 0.000 1.070 19 L CA -0.144 54.691 54.840 -0.009 0.000 0.805 19 L CB 0.788 42.844 42.059 -0.005 0.000 1.174 19 L HN 0.492 nan 8.230 nan 0.000 0.434 20 K N 2.110 122.505 120.400 -0.009 0.000 2.512 20 K HA 0.435 4.754 4.320 -0.002 0.000 0.263 20 K C -1.365 175.232 176.600 -0.006 0.000 0.966 20 K CA -1.025 55.255 56.287 -0.010 0.000 0.851 20 K CB 2.357 34.848 32.500 -0.016 0.000 1.395 20 K HN 0.311 nan 8.250 nan 0.000 0.440 21 E N 1.010 121.206 120.200 -0.006 0.000 2.197 21 E HA 0.547 4.896 4.350 -0.002 0.000 0.281 21 E C -1.026 175.570 176.600 -0.005 0.000 0.995 21 E CA -0.474 55.924 56.400 -0.003 0.000 0.808 21 E CB 1.853 31.552 29.700 -0.002 0.000 1.093 21 E HN 0.657 nan 8.360 nan 0.000 0.394 22 A N 2.817 125.635 122.820 -0.004 0.000 2.515 22 A HA 0.505 4.824 4.320 -0.002 0.000 0.298 22 A C -1.267 176.313 177.584 -0.006 0.000 1.059 22 A CA -0.723 51.310 52.037 -0.007 0.000 0.698 22 A CB 1.107 20.103 19.000 -0.007 0.000 1.289 22 A HN 0.408 nan 8.150 nan 0.000 0.404 23 L N 1.586 122.804 121.223 -0.009 0.000 2.319 23 L HA 0.382 4.721 4.340 -0.002 0.000 0.280 23 L C -0.253 176.609 176.870 -0.013 0.000 1.099 23 L CA -0.067 54.766 54.840 -0.011 0.000 0.828 23 L CB 0.627 42.678 42.059 -0.013 0.000 1.150 23 L HN 0.591 nan 8.230 nan 0.000 0.442 24 L N 4.707 125.921 121.223 -0.015 0.000 2.407 24 L HA 0.208 4.547 4.340 -0.002 0.000 0.282 24 L C -0.311 176.547 176.870 -0.021 0.000 1.110 24 L CA -0.057 54.771 54.840 -0.020 0.000 0.863 24 L CB 0.169 42.214 42.059 -0.024 0.000 1.207 24 L HN 0.527 nan 8.230 nan 0.000 0.454 25 D N 1.853 122.241 120.400 -0.020 0.000 2.446 25 D HA 0.105 4.744 4.640 -0.002 0.000 0.251 25 D C 1.242 177.530 176.300 -0.020 0.000 1.137 25 D CA -0.374 53.614 54.000 -0.021 0.000 0.890 25 D CB 1.447 42.234 40.800 -0.021 0.000 1.071 25 D HN 0.552 nan 8.370 nan 0.000 0.528 26 T N -0.256 114.286 114.554 -0.021 0.000 3.007 26 T HA -0.006 4.343 4.350 -0.002 0.000 0.270 26 T C 1.713 176.403 174.700 -0.017 0.000 1.107 26 T CA 0.734 62.825 62.100 -0.016 0.000 1.118 26 T CB 0.031 68.891 68.868 -0.013 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.625 109.412 108.800 -0.023 0.000 2.920 27 G HA2 0.487 4.445 3.960 -0.002 0.000 0.208 27 G HA3 0.487 4.445 3.960 -0.002 0.000 0.208 27 G C 0.425 175.310 174.900 -0.026 0.000 1.159 27 G CA 0.036 45.120 45.100 -0.025 0.000 0.784 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.438 123.245 122.820 -0.022 0.000 2.258 28 A HA 0.533 4.852 4.320 -0.002 0.000 0.316 28 A C 0.615 178.191 177.584 -0.012 0.000 1.279 28 A CA -0.508 51.517 52.037 -0.021 0.000 0.876 28 A CB 0.889 19.877 19.000 -0.020 0.000 1.170 28 A HN 0.032 nan 8.150 nan 0.000 0.520 29 D N 0.975 121.369 120.400 -0.010 0.000 2.178 29 D HA -0.052 4.587 4.640 -0.002 0.000 0.201 29 D C -0.025 176.277 176.300 0.004 0.000 0.980 29 D CA 1.566 55.566 54.000 -0.001 0.000 0.842 29 D CB 0.290 41.091 40.800 0.003 0.000 0.948 29 D HN 0.616 nan 8.370 nan 0.000 0.472 30 D N -0.627 119.775 120.400 0.003 0.000 2.423 30 D HA 0.245 4.884 4.640 -0.002 0.000 0.235 30 D C -0.376 175.929 176.300 0.008 0.000 1.011 30 D CA -0.347 53.660 54.000 0.012 0.000 0.963 30 D CB 1.699 42.510 40.800 0.019 0.000 1.349 30 D HN -0.271 nan 8.370 nan 0.000 0.508 31 T N 0.593 115.157 114.554 0.016 0.000 2.771 31 T HA 0.424 4.773 4.350 -0.002 0.000 0.291 31 T C -0.082 174.628 174.700 0.017 0.000 0.954 31 T CA -0.460 61.648 62.100 0.013 0.000 1.045 31 T CB 0.772 69.649 68.868 0.016 0.000 0.917 31 T HN 0.047 nan 8.240 nan 0.000 0.484 32 V N 5.641 125.559 119.914 0.006 0.000 2.443 32 V HA 0.466 4.584 4.120 -0.002 0.000 0.293 32 V C -0.300 175.791 176.094 -0.004 0.000 1.021 32 V CA -0.862 61.442 62.300 0.006 0.000 0.848 32 V CB 1.244 33.066 31.823 -0.002 0.000 0.998 32 V HN 0.736 nan 8.190 nan 0.000 0.424 33 L N 3.671 124.891 121.223 -0.006 0.000 2.331 33 L HA 0.586 4.925 4.340 -0.002 0.000 0.275 33 L C 0.721 177.576 176.870 -0.025 0.000 1.022 33 L CA -0.747 54.082 54.840 -0.019 0.000 0.812 33 L CB 1.929 43.969 42.059 -0.032 0.000 1.257 33 L HN 0.836 nan 8.230 nan 0.000 0.435 34 E N 0.871 121.055 120.200 -0.027 0.000 2.436 34 E HA -0.058 4.291 4.350 -0.002 0.000 0.262 34 E C -0.359 176.216 176.600 -0.041 0.000 1.063 34 E CA -0.641 55.742 56.400 -0.029 0.000 0.944 34 E CB 0.628 30.312 29.700 -0.026 0.000 0.950 34 E HN 0.435 nan 8.360 nan 0.000 0.444 35 E N 2.681 122.857 120.200 -0.040 0.000 2.652 35 E HA -0.050 4.299 4.350 -0.002 0.000 0.255 35 E C -0.580 175.983 176.600 -0.061 0.000 0.952 35 E CA 0.918 57.287 56.400 -0.052 0.000 0.947 35 E CB 0.091 29.764 29.700 -0.045 0.000 0.912 35 E HN 0.541 nan 8.360 nan 0.000 0.489 36 M N 2.112 121.662 119.600 -0.083 0.000 2.414 36 M HA 0.340 4.819 4.480 -0.002 0.000 0.287 36 M C -1.132 175.098 176.300 -0.117 0.000 1.181 36 M CA -0.594 54.651 55.300 -0.092 0.000 0.933 36 M CB 1.497 34.036 32.600 -0.101 0.000 1.732 36 M HN 0.248 nan 8.290 nan 0.000 0.486 37 N N 2.574 121.221 118.700 -0.089 0.000 3.124 37 N HA 0.411 5.150 4.740 -0.002 0.000 0.284 37 N C -1.139 174.316 175.510 -0.092 0.000 1.209 37 N CA -0.347 52.660 53.050 -0.072 0.000 1.149 37 N CB 0.354 38.822 38.487 -0.032 0.000 1.434 37 N HN 0.563 nan 8.380 nan 0.000 0.529 38 L N 2.483 123.583 121.223 -0.206 0.000 2.426 38 L HA 0.296 4.635 4.340 -0.002 0.000 0.271 38 L C -1.509 175.319 176.870 -0.070 0.000 1.169 38 L CA -1.569 53.109 54.840 -0.270 0.000 0.836 38 L CB 0.168 41.805 42.059 -0.704 0.000 1.112 38 L HN 0.323 nan 8.230 nan 0.000 0.465 39 P HA 0.403 nan 4.420 nan 0.000 0.274 39 P C -0.075 177.367 177.300 0.237 0.000 1.237 39 P CA 0.052 63.220 63.100 0.114 0.000 0.793 39 P CB 1.225 32.964 31.700 0.065 0.000 0.977 40 G N -1.611 107.352 108.800 0.272 0.000 2.525 40 G HA2 0.348 4.307 3.960 -0.002 0.000 0.685 40 G HA3 0.348 4.307 3.960 -0.002 0.000 0.685 40 G C -0.597 174.494 174.900 0.319 0.000 1.290 40 G CA -0.304 44.960 45.100 0.274 0.000 0.915 40 G HN 0.647 nan 8.290 nan 0.000 0.548 41 K N -0.213 120.284 120.400 0.160 0.000 2.202 41 K HA 0.731 5.050 4.320 -0.002 0.000 0.264 41 K C 0.418 176.995 176.600 -0.039 0.000 1.010 41 K CA 0.742 57.024 56.287 -0.007 0.000 0.940 41 K CB 0.605 33.061 32.500 -0.072 0.000 0.983 41 K HN 1.914 nan 8.250 nan 0.000 0.475 42 W N -2.329 118.787 121.300 -0.307 0.000 3.042 42 W HA 0.747 5.407 4.660 -0.001 0.000 0.342 42 W C -0.512 175.852 176.519 -0.259 0.000 1.240 42 W CA -0.645 56.402 57.345 -0.495 0.000 1.166 42 W CB 0.485 29.320 29.460 -1.041 0.000 1.469 42 W HN 0.864 nan 8.180 nan 0.000 0.579 43 K N 1.795 122.227 120.400 0.054 0.000 2.371 43 K HA 0.714 5.033 4.320 -0.002 0.000 0.251 43 K C -2.988 173.777 176.600 0.276 0.000 0.934 43 K CA -1.614 54.680 56.287 0.012 0.000 0.798 43 K CB 1.273 33.759 32.500 -0.024 0.000 1.204 43 K HN 0.342 nan 8.250 nan 0.000 0.427 44 P HA 0.388 nan 4.420 nan 0.000 0.275 44 P C -1.013 176.374 177.300 0.144 0.000 1.228 44 P CA -0.202 63.067 63.100 0.281 0.000 0.786 44 P CB 0.969 32.821 31.700 0.253 0.000 0.927 45 K N 1.726 122.201 120.400 0.126 0.000 2.556 45 K HA 0.572 4.891 4.320 -0.002 0.000 0.274 45 K C -1.409 175.256 176.600 0.109 0.000 0.966 45 K CA -0.742 55.605 56.287 0.101 0.000 0.865 45 K CB 1.776 34.333 32.500 0.095 0.000 1.444 45 K HN 0.399 nan 8.250 nan 0.000 0.433 46 M N 4.710 124.389 119.600 0.131 0.000 2.259 46 M HA 0.450 4.929 4.480 -0.002 0.000 0.304 46 M C -0.679 175.815 176.300 0.324 0.000 1.019 46 M CA -0.880 54.546 55.300 0.209 0.000 0.922 46 M CB 1.621 34.319 32.600 0.163 0.000 1.600 46 M HN 0.504 nan 8.290 nan 0.000 0.433 47 I N -0.328 120.398 120.570 0.261 0.000 2.530 47 I HA 1.010 5.179 4.170 -0.002 0.000 0.297 47 I C -0.140 175.795 176.117 -0.303 0.000 1.011 47 I CA -0.761 60.585 61.300 0.076 0.000 1.107 47 I CB 2.011 40.014 38.000 0.005 0.000 1.285 47 I HN 0.655 nan 8.210 nan 0.000 0.436 48 G N 2.445 110.740 108.800 -0.842 0.000 2.452 48 G HA2 0.777 4.736 3.960 -0.002 0.000 0.324 48 G HA3 0.777 4.736 3.960 -0.002 0.000 0.324 48 G C -0.640 173.872 174.900 -0.647 0.000 1.214 48 G CA -0.546 43.618 45.100 -1.560 0.000 0.947 48 G HN 1.101 nan 8.290 nan 0.000 0.478 49 G N -0.155 108.370 108.800 -0.459 0.000 2.871 49 G HA2 0.479 4.438 3.960 -0.002 0.000 0.282 49 G HA3 0.479 4.438 3.960 -0.002 0.000 0.282 49 G C -0.712 174.094 174.900 -0.158 0.000 1.212 49 G CA -0.970 43.988 45.100 -0.236 0.000 0.812 49 G HN 0.707 nan 8.290 nan 0.000 0.547 50 I N 1.701 122.213 120.570 -0.097 0.000 2.668 50 I HA 0.287 4.456 4.170 -0.002 0.000 0.285 50 I C 1.572 177.660 176.117 -0.049 0.000 1.168 50 I CA 2.042 63.307 61.300 -0.059 0.000 1.424 50 I CB 0.720 38.695 38.000 -0.043 0.000 1.377 50 I HN 1.162 nan 8.210 nan 0.000 0.560 51 G N 3.640 112.424 108.800 -0.026 0.000 2.258 51 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.233 51 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.233 51 G C 0.529 175.437 174.900 0.015 0.000 1.006 51 G CA -0.185 44.911 45.100 -0.006 0.000 0.620 51 G HN 1.537 nan 8.290 nan 0.000 0.511 52 G N -1.188 107.609 108.800 -0.005 0.000 2.295 52 G HA2 0.404 4.363 3.960 -0.002 0.000 0.195 52 G HA3 0.404 4.363 3.960 -0.002 0.000 0.195 52 G C -0.662 174.233 174.900 -0.008 0.000 1.269 52 G CA -0.105 45.045 45.100 0.082 0.000 1.170 52 G HN 1.079 nan 8.290 nan 0.000 0.511 53 F N 0.975 120.928 119.950 0.004 0.000 2.470 53 F HA 0.802 5.328 4.527 -0.002 0.000 0.329 53 F C 0.978 176.781 175.800 0.005 0.000 1.072 53 F CA -0.424 57.580 58.000 0.005 0.000 0.989 53 F CB 1.787 40.792 39.000 0.007 0.000 1.193 53 F HN 0.625 nan 8.300 nan 0.000 0.481 54 I N -1.091 119.573 120.570 0.157 0.000 2.740 54 I HA 0.829 4.998 4.170 -0.002 0.000 0.303 54 I C -0.536 175.651 176.117 0.116 0.000 1.044 54 I CA -1.169 60.193 61.300 0.103 0.000 1.064 54 I CB 1.429 39.453 38.000 0.040 0.000 1.249 54 I HN 0.514 nan 8.210 nan 0.000 0.433 55 K N 4.536 124.984 120.400 0.080 0.000 2.234 55 K HA 0.734 5.053 4.320 -0.002 0.000 0.282 55 K C -0.487 176.136 176.600 0.038 0.000 1.039 55 K CA -0.072 56.256 56.287 0.068 0.000 0.928 55 K CB 0.897 33.429 32.500 0.053 0.000 1.039 55 K HN 1.005 nan 8.250 nan 0.000 0.470 56 V N -1.408 118.532 119.914 0.044 0.000 3.074 56 V HA 0.750 4.869 4.120 -0.002 0.000 0.314 56 V C -0.523 175.574 176.094 0.006 0.000 1.117 56 V CA -1.441 60.870 62.300 0.017 0.000 1.014 56 V CB 2.055 33.901 31.823 0.038 0.000 1.057 56 V HN 0.822 nan 8.190 nan 0.000 0.438 57 R N 1.636 122.106 120.500 -0.051 0.000 2.295 57 R HA 0.466 4.805 4.340 -0.002 0.000 0.324 57 R C -0.717 175.608 176.300 0.041 0.000 0.968 57 R CA -0.450 55.588 56.100 -0.102 0.000 0.837 57 R CB 1.878 31.814 30.300 -0.608 0.000 1.133 57 R HN 0.893 nan 8.270 nan 0.000 0.450 58 Q N 3.614 123.463 119.800 0.083 0.000 2.322 58 Q HA 0.180 4.519 4.340 -0.002 0.000 0.256 58 Q C -1.390 174.622 176.000 0.019 0.000 0.960 58 Q CA -0.336 55.525 55.803 0.096 0.000 0.934 58 Q CB 0.652 29.444 28.738 0.090 0.000 1.200 58 Q HN 0.511 nan 8.270 nan 0.000 0.435 59 Y N 2.480 122.857 120.300 0.127 0.000 2.341 59 Y HA 0.304 4.854 4.550 -0.001 0.000 0.337 59 Y C -0.208 175.740 175.900 0.080 0.000 1.014 59 Y CA -0.718 57.456 58.100 0.124 0.000 1.111 59 Y CB 1.498 40.012 38.460 0.091 0.000 1.194 59 Y HN 0.578 nan 8.280 nan 0.000 0.462 60 D N 2.784 123.301 120.400 0.194 0.000 2.217 60 D HA 0.176 4.815 4.640 -0.002 0.000 0.248 60 D C -0.292 176.076 176.300 0.113 0.000 1.008 60 D CA -0.247 53.827 54.000 0.123 0.000 0.914 60 D CB 1.356 42.203 40.800 0.078 0.000 1.182 60 D HN 0.466 nan 8.370 nan 0.000 0.451 61 Q N 0.337 120.185 119.800 0.081 0.000 2.463 61 Q HA -0.159 4.180 4.340 -0.002 0.000 0.299 61 Q C -0.671 175.367 176.000 0.063 0.000 1.353 61 Q CA 0.605 56.446 55.803 0.062 0.000 0.828 61 Q CB -1.050 27.720 28.738 0.053 0.000 1.157 61 Q HN 0.429 nan 8.270 nan 0.000 0.436 62 I N 1.790 122.398 120.570 0.065 0.000 2.315 62 I HA 0.270 4.439 4.170 -0.002 0.000 0.291 62 I C -1.807 174.326 176.117 0.027 0.000 1.006 62 I CA -2.340 58.986 61.300 0.044 0.000 1.265 62 I CB 0.872 38.893 38.000 0.036 0.000 1.387 62 I HN -0.105 nan 8.210 nan 0.000 0.475 63 P HA 0.410 nan 4.420 nan 0.000 0.276 63 P C -0.576 176.729 177.300 0.008 0.000 1.230 63 P CA -0.070 63.039 63.100 0.015 0.000 0.776 63 P CB 1.015 32.723 31.700 0.013 0.000 0.888 64 I N 1.522 122.099 120.570 0.012 0.000 2.619 64 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 64 I C 0.064 176.193 176.117 0.020 0.000 1.100 64 I CA -0.772 60.534 61.300 0.010 0.000 1.043 64 I CB 2.818 40.823 38.000 0.008 0.000 1.239 64 I HN 0.258 nan 8.210 nan 0.000 0.420 65 E N 6.238 126.449 120.200 0.019 0.000 2.151 65 E HA 0.579 4.928 4.350 -0.002 0.000 0.275 65 E C -1.348 175.275 176.600 0.039 0.000 0.936 65 E CA -0.611 55.808 56.400 0.033 0.000 0.777 65 E CB 1.598 31.312 29.700 0.024 0.000 1.108 65 E HN 0.427 nan 8.360 nan 0.000 0.401 66 I N 4.308 124.916 120.570 0.063 0.000 2.382 66 I HA 0.172 4.341 4.170 -0.002 0.000 0.285 66 I C -0.205 175.974 176.117 0.102 0.000 1.007 66 I CA -0.706 60.627 61.300 0.054 0.000 1.142 66 I CB 1.233 39.249 38.000 0.027 0.000 1.289 66 I HN 0.733 nan 8.210 nan 0.000 0.453 67 C N 5.163 124.514 119.300 0.086 0.000 4.235 67 C HA -0.155 4.304 4.460 -0.002 0.000 0.301 67 C C 1.643 176.747 174.990 0.190 0.000 1.409 67 C CA 0.521 59.613 59.018 0.123 0.000 2.024 67 C CB -2.657 25.157 27.740 0.123 0.000 1.286 67 C HN 1.326 nan 8.230 nan 0.000 0.746 68 G N -0.957 107.903 108.800 0.101 0.000 2.168 68 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.263 68 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.263 68 G C -0.306 174.560 174.900 -0.057 0.000 0.977 68 G CA 0.896 46.007 45.100 0.018 0.000 0.659 68 G HN 0.934 nan 8.290 nan 0.000 0.533 69 H N 0.316 119.388 119.070 0.002 0.000 2.467 69 H HA 0.578 5.133 4.556 -0.002 0.000 0.326 69 H C 0.455 175.785 175.328 0.003 0.000 1.094 69 H CA -0.363 55.687 56.048 0.003 0.000 1.253 69 H CB 1.015 30.779 29.762 0.003 0.000 1.439 69 H HN 0.224 nan 8.280 nan 0.000 0.479 70 K N 1.883 122.336 120.400 0.088 0.000 2.249 70 K HA 0.687 5.006 4.320 -0.002 0.000 0.280 70 K C -0.540 176.097 176.600 0.062 0.000 1.033 70 K CA -0.549 55.771 56.287 0.055 0.000 0.946 70 K CB 1.275 33.791 32.500 0.026 0.000 1.005 70 K HN 0.653 nan 8.250 nan 0.000 0.469 71 A N 3.001 125.848 122.820 0.045 0.000 2.566 71 A HA 0.801 5.120 4.320 -0.002 0.000 0.292 71 A C -1.517 176.085 177.584 0.029 0.000 1.112 71 A CA -0.797 51.263 52.037 0.037 0.000 0.707 71 A CB 1.339 20.360 19.000 0.034 0.000 1.302 71 A HN 0.779 nan 8.150 nan 0.000 0.409 72 I N 0.220 120.807 120.570 0.028 0.000 2.649 72 I HA 0.672 4.841 4.170 -0.002 0.000 0.289 72 I C -0.163 175.972 176.117 0.031 0.000 1.222 72 I CA 0.511 61.828 61.300 0.028 0.000 1.046 72 I CB 1.791 39.807 38.000 0.027 0.000 1.272 72 I HN 1.421 nan 8.210 nan 0.000 0.425 73 G N 3.805 112.627 108.800 0.037 0.000 2.364 73 G HA2 0.236 4.195 3.960 -0.002 0.000 0.286 73 G HA3 0.236 4.195 3.960 -0.002 0.000 0.286 73 G C -1.304 173.630 174.900 0.056 0.000 1.241 73 G CA -0.477 44.648 45.100 0.042 0.000 0.887 73 G HN 0.452 nan 8.290 nan 0.000 0.484 74 T N 0.478 115.066 114.554 0.058 0.000 2.832 74 T HA 0.533 4.882 4.350 -0.002 0.000 0.296 74 T C -0.324 174.423 174.700 0.078 0.000 0.968 74 T CA 0.055 62.201 62.100 0.078 0.000 1.107 74 T CB 1.271 70.179 68.868 0.067 0.000 0.916 74 T HN 0.581 nan 8.240 nan 0.000 0.517 75 V N 5.315 125.297 119.914 0.113 0.000 2.531 75 V HA 0.413 4.532 4.120 -0.002 0.000 0.301 75 V C -0.242 175.942 176.094 0.150 0.000 1.034 75 V CA -0.889 61.470 62.300 0.098 0.000 0.865 75 V CB 1.683 33.542 31.823 0.060 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 5.301 126.585 121.223 0.101 0.000 2.289 76 L HA 0.644 4.983 4.340 -0.002 0.000 0.285 76 L C -0.582 176.335 176.870 0.078 0.000 1.049 76 L CA -0.656 54.246 54.840 0.103 0.000 0.804 76 L CB 1.610 43.709 42.059 0.065 0.000 1.195 76 L HN 0.328 nan 8.230 nan 0.000 0.428 77 V N 2.436 122.406 119.914 0.094 0.000 2.448 77 V HA 0.926 5.045 4.120 -0.002 0.000 0.295 77 V C 0.370 176.459 176.094 -0.009 0.000 1.025 77 V CA -0.230 62.090 62.300 0.032 0.000 0.859 77 V CB 1.400 33.243 31.823 0.033 0.000 0.988 77 V HN 1.011 nan 8.190 nan 0.000 0.431 78 G N 5.077 113.864 108.800 -0.021 0.000 2.428 78 G HA2 0.457 4.416 3.960 -0.002 0.000 0.304 78 G HA3 0.457 4.416 3.960 -0.002 0.000 0.304 78 G C -3.114 171.773 174.900 -0.022 0.000 1.303 78 G CA -0.526 44.557 45.100 -0.028 0.000 0.825 78 G HN 0.381 nan 8.290 nan 0.000 0.484 79 P HA 0.181 nan 4.420 nan 0.000 0.228 79 P C 0.309 177.603 177.300 -0.010 0.000 1.748 79 P CA 0.254 63.346 63.100 -0.013 0.000 0.909 79 P CB -0.178 31.517 31.700 -0.008 0.000 1.882 80 T N 2.003 116.549 114.554 -0.013 0.000 2.907 80 T HA 0.223 4.572 4.350 -0.002 0.000 0.298 80 T C -1.200 173.491 174.700 -0.015 0.000 1.017 80 T CA -1.799 60.292 62.100 -0.014 0.000 1.118 80 T CB 0.589 69.448 68.868 -0.016 0.000 0.948 80 T HN 0.062 nan 8.240 nan 0.000 0.531 81 P HA 0.140 nan 4.420 nan 0.000 0.233 81 P C -0.249 177.043 177.300 -0.013 0.000 1.167 81 P CA 0.311 63.403 63.100 -0.013 0.000 0.770 81 P CB 0.239 31.931 31.700 -0.012 0.000 0.837 82 V N 0.256 120.161 119.914 -0.015 0.000 2.971 82 V HA 0.242 4.361 4.120 -0.002 0.000 0.309 82 V C -0.310 175.776 176.094 -0.015 0.000 1.130 82 V CA -1.013 61.279 62.300 -0.014 0.000 0.964 82 V CB 2.237 34.052 31.823 -0.014 0.000 1.029 82 V HN -0.106 nan 8.190 nan 0.000 0.427 83 N N 3.275 121.966 118.700 -0.014 0.000 2.470 83 N HA 0.465 5.204 4.740 -0.002 0.000 0.268 83 N C -0.844 174.658 175.510 -0.013 0.000 1.136 83 N CA 0.140 53.181 53.050 -0.014 0.000 0.961 83 N CB 1.391 39.869 38.487 -0.014 0.000 1.067 83 N HN 0.529 nan 8.380 nan 0.000 0.468 84 I N 3.456 124.019 120.570 -0.012 0.000 2.410 84 I HA 0.267 4.436 4.170 -0.002 0.000 0.286 84 I C -0.228 175.883 176.117 -0.009 0.000 1.009 84 I CA -0.706 60.587 61.300 -0.013 0.000 1.111 84 I CB 1.553 39.544 38.000 -0.015 0.000 1.262 84 I HN 0.169 nan 8.210 nan 0.000 0.443 85 I N 5.767 126.331 120.570 -0.010 0.000 2.301 85 I HA 0.335 4.504 4.170 -0.002 0.000 0.292 85 I C 0.923 177.035 176.117 -0.009 0.000 1.046 85 I CA 0.109 61.404 61.300 -0.008 0.000 1.282 85 I CB 0.487 38.482 38.000 -0.009 0.000 1.409 85 I HN 0.595 nan 8.210 nan 0.000 0.484 86 G N 5.798 114.595 108.800 -0.005 0.000 2.557 86 G HA2 0.379 4.338 3.960 -0.002 0.000 0.302 86 G HA3 0.379 4.338 3.960 -0.002 0.000 0.302 86 G C 0.886 175.783 174.900 -0.004 0.000 1.311 86 G CA -0.541 44.556 45.100 -0.005 0.000 1.030 86 G HN 0.568 nan 8.290 nan 0.000 0.509 87 R N 0.111 120.609 120.500 -0.003 0.000 2.120 87 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 87 R C 2.408 178.709 176.300 0.002 0.000 1.123 87 R CA 1.394 57.492 56.100 -0.002 0.000 0.975 87 R CB -0.170 30.129 30.300 -0.001 0.000 0.866 87 R HN 0.709 nan 8.270 nan 0.000 0.446 88 N N 1.305 120.009 118.700 0.007 0.000 2.205 88 N HA -0.201 4.538 4.740 -0.002 0.000 0.186 88 N C 1.518 177.035 175.510 0.011 0.000 1.015 88 N CA 1.513 54.570 53.050 0.012 0.000 0.862 88 N CB -0.252 38.246 38.487 0.018 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.267 120.960 121.223 0.008 0.000 2.357 89 L HA 0.208 4.547 4.340 -0.002 0.000 0.211 89 L C 2.462 179.330 176.870 -0.003 0.000 1.075 89 L CA 0.023 54.867 54.840 0.007 0.000 0.830 89 L CB -0.195 41.869 42.059 0.008 0.000 0.996 89 L HN -0.012 nan 8.230 nan 0.000 0.467 90 L N 0.317 121.534 121.223 -0.010 0.000 2.079 90 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 90 L C 2.831 179.688 176.870 -0.022 0.000 1.081 90 L CA 2.005 56.832 54.840 -0.022 0.000 0.752 90 L CB -1.019 41.028 42.059 -0.021 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.330 111.218 114.554 -0.010 0.000 2.788 91 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 91 T C 1.759 176.458 174.700 -0.002 0.000 1.044 91 T CA 1.079 63.176 62.100 -0.006 0.000 1.139 91 T CB -0.333 68.535 68.868 0.001 0.000 0.867 91 T HN 0.393 nan 8.240 nan 0.000 0.454 92 Q N 1.032 120.835 119.800 0.004 0.000 2.170 92 Q HA 0.067 4.405 4.340 -0.002 0.000 0.203 92 Q C 2.327 178.339 176.000 0.022 0.000 0.976 92 Q CA 1.428 57.241 55.803 0.015 0.000 0.858 92 Q CB -0.478 28.272 28.738 0.021 0.000 0.907 92 Q HN 0.863 nan 8.270 nan 0.000 0.433 93 I N -4.096 116.471 120.570 -0.004 0.000 3.875 93 I HA 0.384 4.553 4.170 -0.002 0.000 0.329 93 I C 0.771 176.833 176.117 -0.091 0.000 1.295 93 I CA 0.445 61.722 61.300 -0.037 0.000 1.129 93 I CB 0.102 38.032 38.000 -0.117 0.000 1.008 93 I HN 0.143 nan 8.210 nan 0.000 0.413 94 G N 1.297 110.072 108.800 -0.041 0.000 2.147 94 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.244 94 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.244 94 G C 0.216 175.084 174.900 -0.053 0.000 1.005 94 G CA 0.045 45.125 45.100 -0.033 0.000 0.713 94 G HN 0.587 nan 8.290 nan 0.000 0.515 95 C N 2.221 121.484 119.300 -0.063 0.000 2.585 95 C HA 0.777 5.236 4.460 -0.002 0.000 0.406 95 C C 1.209 176.181 174.990 -0.030 0.000 1.312 95 C CA 0.763 59.747 59.018 -0.057 0.000 1.924 95 C CB -0.518 27.184 27.740 -0.062 0.000 2.578 95 C HN 1.010 nan 8.230 nan 0.000 0.580 96 T N 4.642 119.182 114.554 -0.022 0.000 2.916 96 T HA 0.620 4.969 4.350 -0.002 0.000 0.292 96 T C -0.771 173.932 174.700 0.006 0.000 1.064 96 T CA -0.818 61.278 62.100 -0.008 0.000 1.011 96 T CB 1.059 69.921 68.868 -0.010 0.000 1.152 96 T HN 0.598 nan 8.240 nan 0.000 0.510 97 L N 1.873 123.113 121.223 0.028 0.000 2.307 97 L HA 0.569 4.908 4.340 -0.002 0.000 0.282 97 L C -0.536 176.388 176.870 0.089 0.000 1.051 97 L CA -0.796 54.085 54.840 0.070 0.000 0.804 97 L CB 1.095 43.221 42.059 0.110 0.000 1.197 97 L HN 0.754 nan 8.230 nan 0.000 0.431 98 N N 3.213 121.985 118.700 0.121 0.000 2.310 98 N HA 0.717 5.456 4.740 -0.002 0.000 0.292 98 N C -1.201 174.438 175.510 0.214 0.000 1.049 98 N CA -0.509 52.588 53.050 0.078 0.000 0.849 98 N CB 1.990 40.487 38.487 0.017 0.000 1.532 98 N HN 0.379 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574