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 3nuo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM TQIGATLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 0.994 120.810 119.800 0.027 0.000 2.348 2 Q HA 0.612 4.952 4.340 0.000 0.000 0.265 2 Q C -0.998 175.022 176.000 0.034 0.000 0.998 2 Q CA -0.575 55.244 55.803 0.027 0.000 0.831 2 Q CB 0.790 29.549 28.738 0.034 0.000 1.251 2 Q HN 0.367 nan 8.270 nan 0.000 0.456 3 I N 4.299 124.884 120.570 0.025 0.000 2.330 3 I HA 0.249 4.419 4.170 0.000 0.000 0.289 3 I C 0.591 176.723 176.117 0.026 0.000 1.001 3 I CA -0.640 60.678 61.300 0.029 0.000 1.193 3 I CB 1.593 39.601 38.000 0.013 0.000 1.345 3 I HN 0.674 nan 8.210 nan 0.000 0.461 4 T N 3.684 118.274 114.554 0.060 0.000 2.788 4 T HA 0.470 4.820 4.350 0.000 0.000 0.280 4 T C 0.465 175.140 174.700 -0.042 0.000 0.984 4 T CA -0.571 61.550 62.100 0.035 0.000 0.972 4 T CB 1.354 70.355 68.868 0.221 0.000 1.039 4 T HN 0.488 nan 8.240 nan 0.000 0.530 5 L N -0.405 120.664 121.223 -0.256 0.000 3.014 5 L HA 0.332 4.672 4.340 0.000 0.000 0.263 5 L C 1.061 177.771 176.870 -0.267 0.000 1.207 5 L CA -0.561 54.132 54.840 -0.245 0.000 1.017 5 L CB -0.143 41.754 42.059 -0.270 0.000 1.360 5 L HN 0.760 nan 8.230 nan 0.000 0.560 6 W N 1.069 122.366 121.300 -0.006 0.000 2.402 6 W HA -0.042 4.616 4.660 -0.004 0.000 0.286 6 W C 1.044 177.559 176.519 -0.007 0.000 1.221 6 W CA 0.381 57.722 57.345 -0.007 0.000 1.257 6 W CB 0.067 29.524 29.460 -0.004 0.000 1.120 6 W HN -0.019 nan 8.180 nan 0.000 0.551 7 K N -0.032 120.474 120.400 0.176 0.000 2.295 7 K HA 0.418 4.738 4.320 0.000 0.000 0.239 7 K C -0.073 176.552 176.600 0.042 0.000 0.991 7 K CA -1.122 55.224 56.287 0.097 0.000 0.845 7 K CB 1.457 34.012 32.500 0.092 0.000 1.197 7 K HN -0.331 nan 8.250 nan 0.000 0.441 8 R N 2.067 122.582 120.500 0.025 0.000 2.585 8 R HA 0.029 4.369 4.340 0.000 0.000 0.275 8 R C -1.977 174.328 176.300 0.009 0.000 1.018 8 R CA -1.035 55.069 56.100 0.006 0.000 1.072 8 R CB -0.079 30.223 30.300 0.004 0.000 0.953 8 R HN 0.313 nan 8.270 nan 0.000 0.419 9 P HA 0.076 nan 4.420 nan 0.000 0.238 9 P C -0.754 176.547 177.300 0.002 0.000 1.794 9 P CA 0.159 63.259 63.100 0.001 0.000 1.088 9 P CB 0.130 31.824 31.700 -0.011 0.000 1.923 10 L N 3.181 124.409 121.223 0.008 0.000 2.292 10 L HA 0.469 4.809 4.340 0.000 0.000 0.284 10 L C 0.896 177.773 176.870 0.011 0.000 1.065 10 L CA -0.780 54.064 54.840 0.007 0.000 0.806 10 L CB 1.495 43.559 42.059 0.008 0.000 1.175 10 L HN 0.122 nan 8.230 nan 0.000 0.431 11 V N -0.646 119.273 119.914 0.010 0.000 3.102 11 V HA 0.617 4.738 4.120 0.000 0.000 0.312 11 V C -0.065 176.037 176.094 0.013 0.000 1.135 11 V CA -0.669 61.640 62.300 0.015 0.000 1.022 11 V CB 1.900 33.733 31.823 0.017 0.000 1.056 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 3.868 118.433 114.554 0.017 0.000 2.856 12 T HA 0.678 5.028 4.350 0.000 0.000 0.292 12 T C 0.009 174.719 174.700 0.017 0.000 0.980 12 T CA 0.125 62.233 62.100 0.014 0.000 1.091 12 T CB 0.596 69.472 68.868 0.014 0.000 0.936 12 T HN 0.941 nan 8.240 nan 0.000 0.503 13 I N -0.365 120.211 120.570 0.011 0.000 2.957 13 I HA 0.808 4.978 4.170 0.000 0.000 0.310 13 I C -0.683 175.437 176.117 0.005 0.000 1.063 13 I CA -1.290 60.017 61.300 0.011 0.000 1.033 13 I CB 2.205 40.209 38.000 0.006 0.000 1.230 13 I HN 0.373 nan 8.210 nan 0.000 0.447 14 K N 4.444 124.847 120.400 0.004 0.000 2.471 14 K HA 0.744 5.065 4.320 0.000 0.000 0.252 14 K C -1.843 174.753 176.600 -0.007 0.000 0.938 14 K CA -0.515 55.771 56.287 -0.002 0.000 0.796 14 K CB 1.730 34.230 32.500 -0.000 0.000 1.161 14 K HN 0.768 nan 8.250 nan 0.000 0.425 15 I N 2.271 122.831 120.570 -0.015 0.000 2.607 15 I HA 0.315 4.485 4.170 0.000 0.000 0.290 15 I C 0.623 176.722 176.117 -0.031 0.000 1.129 15 I CA -0.978 60.307 61.300 -0.024 0.000 1.042 15 I CB 2.232 40.211 38.000 -0.035 0.000 1.242 15 I HN 0.858 nan 8.210 nan 0.000 0.421 16 G N 3.741 112.522 108.800 -0.031 0.000 2.321 16 G HA2 -0.063 3.897 3.960 0.000 0.000 0.287 16 G HA3 -0.063 3.897 3.960 0.000 0.000 0.287 16 G C 1.035 175.921 174.900 -0.023 0.000 1.018 16 G CA 0.785 45.866 45.100 -0.031 0.000 0.855 16 G HN 1.839 nan 8.290 nan 0.000 0.507 17 G N -2.382 106.408 108.800 -0.017 0.000 2.184 17 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 17 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 17 G C 0.228 175.120 174.900 -0.013 0.000 0.975 17 G CA 1.080 46.173 45.100 -0.012 0.000 0.642 17 G HN 1.049 nan 8.290 nan 0.000 0.536 18 Q N -0.229 119.561 119.800 -0.016 0.000 2.282 18 Q HA 0.617 4.957 4.340 0.000 0.000 0.260 18 Q C 0.527 176.519 176.000 -0.013 0.000 0.964 18 Q CA -0.536 55.258 55.803 -0.015 0.000 0.880 18 Q CB 1.585 30.311 28.738 -0.020 0.000 1.286 18 Q HN 0.430 nan 8.270 nan 0.000 0.445 19 L N 2.454 123.671 121.223 -0.009 0.000 2.349 19 L HA 0.417 4.758 4.340 0.000 0.000 0.275 19 L C 0.294 177.159 176.870 -0.008 0.000 1.115 19 L CA 0.046 54.882 54.840 -0.006 0.000 0.820 19 L CB 0.518 42.575 42.059 -0.003 0.000 1.135 19 L HN 0.331 nan 8.230 nan 0.000 0.445 20 K N 1.925 122.321 120.400 -0.007 0.000 2.512 20 K HA 0.391 4.712 4.320 0.000 0.000 0.263 20 K C -1.206 175.392 176.600 -0.004 0.000 0.966 20 K CA -0.892 55.391 56.287 -0.008 0.000 0.851 20 K CB 2.656 35.148 32.500 -0.013 0.000 1.395 20 K HN 0.445 nan 8.250 nan 0.000 0.440 21 E N 0.934 121.131 120.200 -0.004 0.000 2.249 21 E HA 0.545 4.895 4.350 0.000 0.000 0.280 21 E C -1.448 175.150 176.600 -0.003 0.000 1.016 21 E CA -0.515 55.885 56.400 -0.001 0.000 0.830 21 E CB 1.257 30.957 29.700 -0.001 0.000 1.081 21 E HN 0.614 nan 8.360 nan 0.000 0.395 22 A N 3.794 126.613 122.820 -0.001 0.000 2.556 22 A HA 0.517 4.837 4.320 0.000 0.000 0.294 22 A C -1.790 175.793 177.584 -0.002 0.000 1.091 22 A CA -0.785 51.250 52.037 -0.003 0.000 0.704 22 A CB 1.347 20.346 19.000 -0.003 0.000 1.300 22 A HN 0.550 nan 8.150 nan 0.000 0.406 23 L N 1.414 122.634 121.223 -0.005 0.000 2.264 23 L HA 0.553 4.893 4.340 0.000 0.000 0.289 23 L C -0.783 176.081 176.870 -0.009 0.000 1.044 23 L CA -0.263 54.572 54.840 -0.007 0.000 0.807 23 L CB 0.660 42.713 42.059 -0.010 0.000 1.192 23 L HN 0.580 nan 8.230 nan 0.000 0.425 24 L N 5.172 126.389 121.223 -0.011 0.000 2.456 24 L HA 0.248 4.588 4.340 0.000 0.000 0.277 24 L C -0.305 176.554 176.870 -0.018 0.000 1.124 24 L CA 0.110 54.942 54.840 -0.014 0.000 0.880 24 L CB 0.172 42.221 42.059 -0.017 0.000 1.192 24 L HN 0.594 nan 8.230 nan 0.000 0.463 25 D N 2.013 122.403 120.400 -0.017 0.000 2.408 25 D HA 0.095 4.735 4.640 0.000 0.000 0.261 25 D C 1.195 177.485 176.300 -0.017 0.000 1.190 25 D CA -0.339 53.650 54.000 -0.019 0.000 0.910 25 D CB 1.330 42.120 40.800 -0.018 0.000 1.097 25 D HN 0.587 nan 8.370 nan 0.000 0.522 26 T N -0.530 114.013 114.554 -0.019 0.000 3.007 26 T HA -0.007 4.343 4.350 0.000 0.000 0.270 26 T C 1.739 176.430 174.700 -0.014 0.000 1.107 26 T CA 0.773 62.864 62.100 -0.014 0.000 1.118 26 T CB 0.056 68.916 68.868 -0.012 0.000 0.889 26 T HN 0.278 nan 8.240 nan 0.000 0.506 27 G N 0.723 109.510 108.800 -0.020 0.000 2.920 27 G HA2 0.463 4.424 3.960 0.000 0.000 0.208 27 G HA3 0.463 4.424 3.960 0.000 0.000 0.208 27 G C 0.478 175.365 174.900 -0.020 0.000 1.159 27 G CA 0.036 45.123 45.100 -0.022 0.000 0.784 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.548 123.358 122.820 -0.016 0.000 2.249 28 A HA 0.510 4.830 4.320 0.000 0.000 0.314 28 A C 0.739 178.321 177.584 -0.003 0.000 1.290 28 A CA -0.487 51.543 52.037 -0.012 0.000 0.893 28 A CB 0.735 19.729 19.000 -0.011 0.000 1.165 28 A HN 0.062 nan 8.150 nan 0.000 0.530 29 D N 1.057 121.459 120.400 0.002 0.000 2.144 29 D HA -0.056 4.584 4.640 0.000 0.000 0.200 29 D C -0.005 176.303 176.300 0.015 0.000 0.978 29 D CA 1.532 55.539 54.000 0.011 0.000 0.833 29 D CB 0.266 41.078 40.800 0.019 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -0.616 119.794 120.400 0.016 0.000 2.423 30 D HA 0.265 4.906 4.640 0.000 0.000 0.235 30 D C -0.375 175.935 176.300 0.017 0.000 1.011 30 D CA -0.346 53.667 54.000 0.022 0.000 0.963 30 D CB 1.635 42.454 40.800 0.031 0.000 1.349 30 D HN -0.281 nan 8.370 nan 0.000 0.508 31 T N 0.583 115.150 114.554 0.022 0.000 2.767 31 T HA 0.471 4.822 4.350 0.000 0.000 0.284 31 T C -0.199 174.514 174.700 0.022 0.000 0.973 31 T CA -0.476 61.635 62.100 0.018 0.000 0.996 31 T CB 0.874 69.754 68.868 0.020 0.000 0.927 31 T HN 0.046 nan 8.240 nan 0.000 0.456 32 V N 5.067 124.989 119.914 0.012 0.000 2.531 32 V HA 0.588 4.708 4.120 0.000 0.000 0.301 32 V C -0.482 175.611 176.094 -0.001 0.000 1.034 32 V CA -0.837 61.469 62.300 0.010 0.000 0.865 32 V CB 1.678 33.504 31.823 0.005 0.000 0.995 32 V HN 0.764 nan 8.190 nan 0.000 0.424 33 I N 2.503 123.069 120.570 -0.006 0.000 2.646 33 I HA 0.410 4.581 4.170 0.000 0.000 0.299 33 I C 0.422 176.522 176.117 -0.028 0.000 1.036 33 I CA -0.429 60.859 61.300 -0.020 0.000 1.074 33 I CB 2.144 40.126 38.000 -0.029 0.000 1.258 33 I HN 0.634 nan 8.210 nan 0.000 0.430 34 E N 4.398 124.580 120.200 -0.029 0.000 2.436 34 E HA 0.005 4.355 4.350 0.000 0.000 0.262 34 E C -0.488 176.084 176.600 -0.046 0.000 1.063 34 E CA -0.236 56.145 56.400 -0.033 0.000 0.944 34 E CB 0.317 30.000 29.700 -0.028 0.000 0.950 34 E HN 0.320 nan 8.360 nan 0.000 0.444 35 E N 2.286 122.458 120.200 -0.047 0.000 2.820 35 E HA -0.096 4.254 4.350 0.000 0.000 0.251 35 E C 0.067 176.629 176.600 -0.063 0.000 0.944 35 E CA 1.067 57.432 56.400 -0.059 0.000 0.955 35 E CB -0.127 29.543 29.700 -0.050 0.000 0.904 35 E HN 0.403 nan 8.360 nan 0.000 0.513 36 M N -0.750 118.798 119.600 -0.086 0.000 2.833 36 M HA 0.353 4.833 4.480 0.000 0.000 0.270 36 M C -0.774 175.449 176.300 -0.127 0.000 1.209 36 M CA -1.005 54.239 55.300 -0.093 0.000 0.826 36 M CB 2.037 34.580 32.600 -0.095 0.000 1.657 36 M HN 0.148 nan 8.290 nan 0.000 0.492 37 S N 1.556 117.189 115.700 -0.111 0.000 2.480 37 S HA 0.793 5.263 4.470 0.000 0.000 0.286 37 S C -1.030 173.459 174.600 -0.185 0.000 1.180 37 S CA -0.628 57.496 58.200 -0.126 0.000 1.075 37 S CB 0.608 63.773 63.200 -0.059 0.000 0.996 37 S HN 0.691 nan 8.310 nan 0.000 0.487 38 L N 4.478 125.515 121.223 -0.311 0.000 2.341 38 L HA 0.642 4.983 4.340 0.000 0.000 0.267 38 L C -2.111 174.656 176.870 -0.170 0.000 1.009 38 L CA -2.448 52.168 54.840 -0.374 0.000 0.819 38 L CB 2.329 43.891 42.059 -0.828 0.000 1.323 38 L HN 0.567 nan 8.230 nan 0.000 0.425 39 P HA 0.426 nan 4.420 nan 0.000 0.276 39 P C -0.037 177.378 177.300 0.192 0.000 1.244 39 P CA 0.160 63.300 63.100 0.068 0.000 0.801 39 P CB 1.341 33.067 31.700 0.043 0.000 1.006 40 G N 0.970 109.884 108.800 0.191 0.000 2.660 40 G HA2 -0.142 3.818 3.960 0.000 0.000 0.247 40 G HA3 -0.142 3.818 3.960 0.000 0.000 0.247 40 G C -0.824 174.230 174.900 0.257 0.000 1.328 40 G CA -0.824 44.396 45.100 0.199 0.000 0.884 40 G HN 0.692 nan 8.290 nan 0.000 0.531 41 R N -0.219 120.372 120.500 0.151 0.000 2.528 41 R HA 0.595 4.935 4.340 0.000 0.000 0.271 41 R C 0.370 176.673 176.300 0.006 0.000 1.056 41 R CA -0.044 56.088 56.100 0.054 0.000 1.117 41 R CB 0.945 31.215 30.300 -0.051 0.000 1.085 41 R HN 0.728 nan 8.270 nan 0.000 0.530 42 W N 0.994 122.117 121.300 -0.294 0.000 2.820 42 W HA 0.565 5.226 4.660 0.001 0.000 0.350 42 W C -1.154 175.206 176.519 -0.264 0.000 1.116 42 W CA -1.134 55.901 57.345 -0.516 0.000 1.146 42 W CB 0.686 29.549 29.460 -0.996 0.000 1.433 42 W HN 0.533 nan 8.180 nan 0.000 0.561 43 K N 1.286 121.685 120.400 -0.002 0.000 2.443 43 K HA 0.659 4.979 4.320 0.000 0.000 0.251 43 K C -2.880 173.824 176.600 0.173 0.000 0.972 43 K CA -1.799 54.448 56.287 -0.068 0.000 0.833 43 K CB 2.529 34.991 32.500 -0.064 0.000 1.317 43 K HN 0.058 nan 8.250 nan 0.000 0.441 44 P HA 0.226 nan 4.420 nan 0.000 0.282 44 P C -1.508 175.861 177.300 0.116 0.000 1.249 44 P CA -0.394 62.822 63.100 0.194 0.000 0.806 44 P CB 1.198 32.963 31.700 0.109 0.000 0.984 45 K N 2.128 122.599 120.400 0.118 0.000 2.542 45 K HA 0.477 4.797 4.320 0.000 0.000 0.259 45 K C -1.024 175.629 176.600 0.088 0.000 0.932 45 K CA -0.692 55.646 56.287 0.085 0.000 0.820 45 K CB 1.474 34.022 32.500 0.080 0.000 1.345 45 K HN 0.325 nan 8.250 nan 0.000 0.432 46 M N 5.616 125.267 119.600 0.085 0.000 2.268 46 M HA 0.436 4.916 4.480 0.000 0.000 0.344 46 M C -0.174 176.230 176.300 0.174 0.000 1.106 46 M CA -0.714 54.657 55.300 0.119 0.000 1.010 46 M CB 0.646 33.294 32.600 0.080 0.000 1.649 46 M HN 0.597 nan 8.290 nan 0.000 0.443 47 I N -0.524 120.166 120.570 0.200 0.000 2.689 47 I HA 0.977 5.147 4.170 0.000 0.000 0.299 47 I C -0.073 176.130 176.117 0.144 0.000 1.059 47 I CA -0.869 60.536 61.300 0.174 0.000 1.055 47 I CB 2.366 40.411 38.000 0.075 0.000 1.243 47 I HN 0.633 nan 8.210 nan 0.000 0.425 48 G N 2.358 111.126 108.800 -0.053 0.000 2.415 48 G HA2 0.719 4.680 3.960 0.000 0.000 0.327 48 G HA3 0.719 4.680 3.960 0.000 0.000 0.327 48 G C -0.563 174.128 174.900 -0.349 0.000 1.182 48 G CA -0.574 44.158 45.100 -0.613 0.000 0.924 48 G HN 1.087 nan 8.290 nan 0.000 0.470 49 G N 0.304 108.900 108.800 -0.340 0.000 3.176 49 G HA2 0.428 4.388 3.960 0.000 0.000 0.272 49 G HA3 0.428 4.388 3.960 0.000 0.000 0.272 49 G C 0.651 175.435 174.900 -0.193 0.000 1.349 49 G CA -0.511 44.469 45.100 -0.200 0.000 0.953 49 G HN 0.605 nan 8.290 nan 0.000 0.559 50 I N 0.244 120.741 120.570 -0.122 0.000 2.361 50 I HA 0.051 4.222 4.170 0.000 0.000 0.251 50 I C 2.237 178.297 176.117 -0.095 0.000 1.133 50 I CA 2.251 63.492 61.300 -0.098 0.000 1.413 50 I CB 0.069 38.029 38.000 -0.066 0.000 1.073 50 I HN 0.463 nan 8.210 nan 0.000 0.424 51 G N -0.814 107.930 108.800 -0.092 0.000 3.126 51 G HA2 0.542 4.502 3.960 0.000 0.000 0.224 51 G HA3 0.542 4.502 3.960 0.000 0.000 0.224 51 G C 0.575 175.434 174.900 -0.069 0.000 1.142 51 G CA 0.395 45.456 45.100 -0.064 0.000 0.759 51 G HN 0.762 nan 8.290 nan 0.000 0.550 52 G N -0.911 107.807 108.800 -0.138 0.000 2.325 52 G HA2 0.240 4.201 3.960 0.000 0.000 0.285 52 G HA3 0.240 4.201 3.960 0.000 0.000 0.285 52 G C -1.355 173.407 174.900 -0.230 0.000 1.303 52 G CA -1.189 43.832 45.100 -0.131 0.000 0.970 52 G HN 0.113 nan 8.290 nan 0.000 0.490 53 F N 0.770 120.722 119.950 0.004 0.000 2.399 53 F HA 0.769 5.297 4.527 0.001 0.000 0.334 53 F C 1.112 176.916 175.800 0.006 0.000 1.097 53 F CA -0.328 57.676 58.000 0.006 0.000 1.076 53 F CB 1.670 40.675 39.000 0.007 0.000 1.162 53 F HN 0.600 nan 8.300 nan 0.000 0.495 54 I N -0.879 119.799 120.570 0.180 0.000 2.934 54 I HA 0.597 4.767 4.170 0.000 0.000 0.306 54 I C -1.419 174.762 176.117 0.106 0.000 1.110 54 I CA -1.299 60.066 61.300 0.108 0.000 1.019 54 I CB 2.331 40.362 38.000 0.052 0.000 1.227 54 I HN 0.414 nan 8.210 nan 0.000 0.434 55 K N 3.693 124.138 120.400 0.076 0.000 2.205 55 K HA 0.621 4.942 4.320 0.000 0.000 0.279 55 K C -0.466 176.158 176.600 0.041 0.000 1.027 55 K CA -0.616 55.712 56.287 0.068 0.000 0.932 55 K CB 1.792 34.332 32.500 0.066 0.000 1.032 55 K HN 0.574 nan 8.250 nan 0.000 0.466 56 V N -0.733 119.206 119.914 0.042 0.000 3.141 56 V HA 0.557 4.678 4.120 0.000 0.000 0.312 56 V C -0.854 175.232 176.094 -0.014 0.000 1.157 56 V CA -1.411 60.889 62.300 -0.000 0.000 1.041 56 V CB 1.884 33.719 31.823 0.019 0.000 1.071 56 V HN 0.670 nan 8.190 nan 0.000 0.441 57 R N 1.520 121.948 120.500 -0.120 0.000 2.229 57 R HA 0.480 4.820 4.340 0.000 0.000 0.328 57 R C -0.675 175.615 176.300 -0.016 0.000 1.009 57 R CA -0.392 55.579 56.100 -0.215 0.000 0.864 57 R CB 1.644 31.490 30.300 -0.757 0.000 1.085 57 R HN 0.885 nan 8.270 nan 0.000 0.453 58 Q N 3.492 123.323 119.800 0.051 0.000 2.340 58 Q HA 0.218 4.559 4.340 0.000 0.000 0.259 58 Q C -1.470 174.505 176.000 -0.042 0.000 0.964 58 Q CA -0.473 55.366 55.803 0.060 0.000 0.900 58 Q CB 0.768 29.553 28.738 0.078 0.000 1.228 58 Q HN 0.526 nan 8.270 nan 0.000 0.449 59 Y N 2.407 122.775 120.300 0.114 0.000 2.335 59 Y HA 0.321 4.871 4.550 0.000 0.000 0.338 59 Y C -0.260 175.683 175.900 0.072 0.000 0.977 59 Y CA -0.863 57.301 58.100 0.108 0.000 1.114 59 Y CB 1.545 40.053 38.460 0.079 0.000 1.182 59 Y HN 0.590 nan 8.280 nan 0.000 0.463 60 D N 1.802 122.316 120.400 0.189 0.000 2.268 60 D HA 0.164 4.804 4.640 0.000 0.000 0.249 60 D C -0.200 176.166 176.300 0.110 0.000 1.008 60 D CA -0.409 53.663 54.000 0.121 0.000 0.939 60 D CB 1.453 42.299 40.800 0.077 0.000 1.170 60 D HN 0.608 nan 8.370 nan 0.000 0.468 61 Q N 0.022 119.870 119.800 0.079 0.000 2.468 61 Q HA -0.164 4.176 4.340 0.000 0.000 0.289 61 Q C -0.871 175.166 176.000 0.061 0.000 1.299 61 Q CA 0.241 56.081 55.803 0.061 0.000 0.838 61 Q CB -0.566 28.204 28.738 0.052 0.000 1.195 61 Q HN 0.351 nan 8.270 nan 0.000 0.456 62 I N 1.434 122.042 120.570 0.063 0.000 2.365 62 I HA 0.265 4.435 4.170 0.000 0.000 0.291 62 I C 0.907 177.041 176.117 0.027 0.000 1.004 62 I CA -0.385 60.941 61.300 0.043 0.000 1.311 62 I CB 0.988 39.012 38.000 0.039 0.000 1.401 62 I HN 0.183 nan 8.210 nan 0.000 0.491 63 I N 7.194 127.774 120.570 0.017 0.000 2.471 63 I HA 0.298 4.468 4.170 0.000 0.000 0.286 63 I C 0.125 176.247 176.117 0.008 0.000 1.079 63 I CA 0.151 61.459 61.300 0.014 0.000 1.398 63 I CB 0.791 38.798 38.000 0.011 0.000 1.403 63 I HN 0.446 nan 8.210 nan 0.000 0.530 64 I N 6.009 126.587 120.570 0.013 0.000 2.644 64 I HA 0.338 4.508 4.170 0.000 0.000 0.291 64 I C -0.944 175.186 176.117 0.021 0.000 1.180 64 I CA -0.411 60.896 61.300 0.011 0.000 1.040 64 I CB 2.037 40.042 38.000 0.010 0.000 1.255 64 I HN 0.610 nan 8.210 nan 0.000 0.422 65 E N 7.204 127.416 120.200 0.020 0.000 2.216 65 E HA 0.553 4.903 4.350 0.000 0.000 0.279 65 E C -1.374 175.251 176.600 0.041 0.000 0.997 65 E CA -0.698 55.721 56.400 0.032 0.000 0.817 65 E CB 1.515 31.227 29.700 0.020 0.000 1.096 65 E HN 0.530 nan 8.360 nan 0.000 0.393 66 I N 3.517 124.129 120.570 0.069 0.000 2.439 66 I HA 0.291 4.461 4.170 0.000 0.000 0.283 66 I C 0.208 176.392 176.117 0.111 0.000 1.023 66 I CA -0.490 60.848 61.300 0.064 0.000 1.100 66 I CB 1.724 39.750 38.000 0.043 0.000 1.238 66 I HN 0.773 nan 8.210 nan 0.000 0.445 67 A N 4.758 127.630 122.820 0.087 0.000 2.704 67 A HA -0.115 4.205 4.320 0.000 0.000 0.299 67 A C 1.502 179.194 177.584 0.181 0.000 1.507 67 A CA 1.067 53.173 52.037 0.115 0.000 0.776 67 A CB -1.827 17.235 19.000 0.105 0.000 1.027 67 A HN 1.882 nan 8.150 nan 0.000 0.475 68 G N -2.585 106.273 108.800 0.097 0.000 2.162 68 G HA2 -0.243 3.718 3.960 0.000 0.000 0.260 68 G HA3 -0.243 3.718 3.960 0.000 0.000 0.260 68 G C -0.126 174.714 174.900 -0.099 0.000 0.976 68 G CA 1.014 46.115 45.100 0.001 0.000 0.655 68 G HN 1.703 nan 8.290 nan 0.000 0.533 69 H N -0.006 119.066 119.070 0.003 0.000 2.459 69 H HA 0.642 5.198 4.556 0.001 0.000 0.332 69 H C 0.242 175.573 175.328 0.004 0.000 1.094 69 H CA -0.561 55.489 56.048 0.004 0.000 1.224 69 H CB 1.249 31.013 29.762 0.005 0.000 1.449 69 H HN 0.079 nan 8.280 nan 0.000 0.484 70 K N 1.706 122.159 120.400 0.090 0.000 2.322 70 K HA 0.606 4.926 4.320 0.000 0.000 0.283 70 K C -0.609 176.028 176.600 0.063 0.000 1.042 70 K CA -0.198 56.122 56.287 0.056 0.000 0.958 70 K CB 0.844 33.360 32.500 0.028 0.000 0.984 70 K HN 0.723 nan 8.250 nan 0.000 0.473 71 A N 3.512 126.360 122.820 0.047 0.000 2.498 71 A HA 0.796 5.116 4.320 0.000 0.000 0.298 71 A C -1.184 176.418 177.584 0.030 0.000 1.075 71 A CA -0.785 51.275 52.037 0.038 0.000 0.714 71 A CB 0.928 19.950 19.000 0.036 0.000 1.299 71 A HN 0.639 nan 8.150 nan 0.000 0.407 72 I N 1.321 121.909 120.570 0.029 0.000 2.529 72 I HA 0.640 4.810 4.170 0.000 0.000 0.284 72 I C 0.369 176.506 176.117 0.032 0.000 1.088 72 I CA -0.145 61.173 61.300 0.029 0.000 1.062 72 I CB 1.957 39.974 38.000 0.027 0.000 1.218 72 I HN 0.999 nan 8.210 nan 0.000 0.442 73 G N 3.263 112.086 108.800 0.038 0.000 2.428 73 G HA2 0.323 4.283 3.960 0.000 0.000 0.305 73 G HA3 0.323 4.283 3.960 0.000 0.000 0.305 73 G C -1.253 173.680 174.900 0.056 0.000 1.260 73 G CA -0.458 44.667 45.100 0.042 0.000 0.853 73 G HN 0.271 nan 8.290 nan 0.000 0.480 74 T N 0.492 115.080 114.554 0.058 0.000 2.851 74 T HA 0.512 4.862 4.350 0.000 0.000 0.298 74 T C -0.214 174.533 174.700 0.078 0.000 0.977 74 T CA 0.064 62.210 62.100 0.077 0.000 1.126 74 T CB 1.225 70.133 68.868 0.067 0.000 0.916 74 T HN 0.536 nan 8.240 nan 0.000 0.529 75 V N 5.320 125.300 119.914 0.110 0.000 2.487 75 V HA 0.443 4.563 4.120 0.000 0.000 0.298 75 V C -0.136 176.047 176.094 0.149 0.000 1.028 75 V CA -0.906 61.451 62.300 0.095 0.000 0.860 75 V CB 1.601 33.458 31.823 0.056 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.427 76 L N 4.820 126.105 121.223 0.103 0.000 2.325 76 L HA 0.711 5.051 4.340 0.000 0.000 0.279 76 L C -0.607 176.310 176.870 0.078 0.000 1.054 76 L CA -0.826 54.078 54.840 0.107 0.000 0.804 76 L CB 1.770 43.869 42.059 0.067 0.000 1.200 76 L HN 0.322 nan 8.230 nan 0.000 0.436 77 V N 1.482 121.444 119.914 0.081 0.000 2.487 77 V HA 0.936 5.056 4.120 0.000 0.000 0.298 77 V C 0.325 176.402 176.094 -0.028 0.000 1.028 77 V CA -0.207 62.103 62.300 0.016 0.000 0.860 77 V CB 1.285 33.116 31.823 0.013 0.000 0.991 77 V HN 1.026 nan 8.190 nan 0.000 0.427 78 G N 5.119 113.900 108.800 -0.032 0.000 2.341 78 G HA2 0.468 4.428 3.960 0.000 0.000 0.299 78 G HA3 0.468 4.428 3.960 0.000 0.000 0.299 78 G C -3.376 171.508 174.900 -0.028 0.000 1.274 78 G CA -0.675 44.402 45.100 -0.038 0.000 0.853 78 G HN 0.439 nan 8.290 nan 0.000 0.493 79 P HA 0.333 nan 4.420 nan 0.000 0.269 79 P C -0.534 176.757 177.300 -0.015 0.000 1.263 79 P CA 0.587 63.676 63.100 -0.017 0.000 0.813 79 P CB 1.014 32.706 31.700 -0.013 0.000 0.868 80 T N 3.822 118.366 114.554 -0.016 0.000 2.912 80 T HA 0.453 4.804 4.350 0.000 0.000 0.299 80 T C -1.644 173.046 174.700 -0.016 0.000 1.052 80 T CA -1.916 60.174 62.100 -0.016 0.000 0.996 80 T CB 1.393 70.252 68.868 -0.015 0.000 1.070 80 T HN 0.089 nan 8.240 nan 0.000 0.465 81 P HA 0.077 nan 4.420 nan 0.000 0.218 81 P C 0.346 177.637 177.300 -0.014 0.000 1.149 81 P CA 0.899 63.990 63.100 -0.015 0.000 0.817 81 P CB -0.077 31.613 31.700 -0.017 0.000 0.785 82 V N -4.781 115.125 119.914 -0.014 0.000 3.242 82 V HA 0.482 4.602 4.120 0.000 0.000 0.298 82 V C -1.122 174.964 176.094 -0.013 0.000 1.352 82 V CA -1.465 60.827 62.300 -0.013 0.000 1.052 82 V CB 1.529 33.346 31.823 -0.011 0.000 1.101 82 V HN -0.213 nan 8.190 nan 0.000 0.446 83 N N 1.819 120.512 118.700 -0.012 0.000 2.475 83 N HA 0.484 5.224 4.740 0.000 0.000 0.267 83 N C -0.719 174.785 175.510 -0.009 0.000 1.169 83 N CA 0.275 53.318 53.050 -0.012 0.000 0.947 83 N CB 0.955 39.435 38.487 -0.012 0.000 1.061 83 N HN 0.721 nan 8.380 nan 0.000 0.466 84 I N 3.397 123.962 120.570 -0.008 0.000 2.362 84 I HA 0.266 4.436 4.170 0.000 0.000 0.289 84 I C -0.122 175.992 176.117 -0.004 0.000 0.994 84 I CA -0.744 60.552 61.300 -0.008 0.000 1.158 84 I CB 1.409 39.403 38.000 -0.009 0.000 1.315 84 I HN 0.158 nan 8.210 nan 0.000 0.451 85 I N 5.853 126.421 120.570 -0.004 0.000 2.297 85 I HA 0.336 4.506 4.170 0.000 0.000 0.291 85 I C 0.896 177.011 176.117 -0.004 0.000 1.033 85 I CA 0.081 61.380 61.300 -0.002 0.000 1.253 85 I CB 0.471 38.469 38.000 -0.003 0.000 1.396 85 I HN 0.598 nan 8.210 nan 0.000 0.476 86 G N 5.778 114.579 108.800 0.000 0.000 2.557 86 G HA2 0.371 4.331 3.960 0.000 0.000 0.302 86 G HA3 0.371 4.331 3.960 0.000 0.000 0.302 86 G C 0.898 175.799 174.900 0.001 0.000 1.311 86 G CA -0.532 44.568 45.100 0.000 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.098 120.599 120.500 0.001 0.000 2.127 87 R HA -0.137 4.203 4.340 0.000 0.000 0.238 87 R C 2.414 178.717 176.300 0.005 0.000 1.134 87 R CA 1.484 57.585 56.100 0.001 0.000 0.975 87 R CB -0.175 30.127 30.300 0.003 0.000 0.865 87 R HN 0.709 nan 8.270 nan 0.000 0.447 88 N N 1.259 119.966 118.700 0.010 0.000 2.166 88 N HA -0.189 4.551 4.740 0.000 0.000 0.186 88 N C 1.601 177.119 175.510 0.013 0.000 1.019 88 N CA 1.471 54.529 53.050 0.014 0.000 0.856 88 N CB -0.310 38.190 38.487 0.021 0.000 0.993 88 N HN 0.289 nan 8.380 nan 0.000 0.426 89 L N -0.438 120.792 121.223 0.011 0.000 2.354 89 L HA 0.218 4.558 4.340 0.000 0.000 0.212 89 L C 2.605 179.474 176.870 -0.000 0.000 1.091 89 L CA 0.163 55.009 54.840 0.010 0.000 0.828 89 L CB -0.230 41.837 42.059 0.013 0.000 0.973 89 L HN 0.006 nan 8.230 nan 0.000 0.461 90 M N -0.360 119.235 119.600 -0.008 0.000 2.213 90 M HA -0.169 4.311 4.480 0.000 0.000 0.263 90 M C 2.159 178.446 176.300 -0.022 0.000 1.062 90 M CA 1.714 57.001 55.300 -0.022 0.000 1.105 90 M CB -0.622 31.965 32.600 -0.022 0.000 1.385 90 M HN 0.215 nan 8.290 nan 0.000 0.417 91 T N 0.223 114.771 114.554 -0.010 0.000 2.788 91 T HA -0.153 4.197 4.350 0.000 0.000 0.268 91 T C 1.784 176.482 174.700 -0.004 0.000 1.044 91 T CA 1.121 63.217 62.100 -0.007 0.000 1.139 91 T CB -0.186 68.682 68.868 0.000 0.000 0.867 91 T HN 0.487 nan 8.240 nan 0.000 0.454 92 Q N 0.570 120.372 119.800 0.002 0.000 2.119 92 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 92 Q C 2.323 178.329 176.000 0.011 0.000 0.972 92 Q CA 1.118 56.928 55.803 0.011 0.000 0.847 92 Q CB -0.385 28.365 28.738 0.020 0.000 0.903 92 Q HN 0.709 nan 8.270 nan 0.000 0.433 93 I N -3.974 116.589 120.570 -0.011 0.000 3.793 93 I HA 0.340 4.510 4.170 0.000 0.000 0.315 93 I C 0.847 176.913 176.117 -0.085 0.000 1.275 93 I CA 0.613 61.889 61.300 -0.040 0.000 1.214 93 I CB 0.052 37.986 38.000 -0.109 0.000 1.018 93 I HN 0.179 nan 8.210 nan 0.000 0.439 94 G N 1.580 110.351 108.800 -0.048 0.000 2.132 94 G HA2 -0.185 3.775 3.960 0.000 0.000 0.234 94 G HA3 -0.185 3.775 3.960 0.000 0.000 0.234 94 G C 0.315 175.180 174.900 -0.058 0.000 0.989 94 G CA -0.052 45.023 45.100 -0.042 0.000 0.676 94 G HN 0.919 nan 8.290 nan 0.000 0.522 95 A N 0.238 123.019 122.820 -0.066 0.000 2.401 95 A HA 0.835 5.156 4.320 0.000 0.000 0.259 95 A C 0.756 178.320 177.584 -0.033 0.000 1.103 95 A CA 1.075 53.077 52.037 -0.059 0.000 0.789 95 A CB 0.551 19.513 19.000 -0.063 0.000 1.035 95 A HN 1.850 nan 8.150 nan 0.000 0.491 96 T N 0.078 114.616 114.554 -0.027 0.000 2.906 96 T HA 0.663 5.013 4.350 0.000 0.000 0.295 96 T C -0.523 174.176 174.700 -0.003 0.000 1.075 96 T CA -0.719 61.372 62.100 -0.015 0.000 1.005 96 T CB 0.848 69.705 68.868 -0.019 0.000 1.136 96 T HN 0.434 nan 8.240 nan 0.000 0.498 97 L N 2.185 123.416 121.223 0.014 0.000 2.307 97 L HA 0.543 4.883 4.340 0.000 0.000 0.282 97 L C 0.155 177.054 176.870 0.049 0.000 1.051 97 L CA -0.788 54.081 54.840 0.048 0.000 0.804 97 L CB 0.919 43.031 42.059 0.087 0.000 1.197 97 L HN 0.695 nan 8.230 nan 0.000 0.431 98 N N 3.764 122.509 118.700 0.074 0.000 2.310 98 N HA 0.634 5.374 4.740 0.000 0.000 0.292 98 N C -1.256 174.339 175.510 0.143 0.000 1.049 98 N CA -0.335 52.727 53.050 0.022 0.000 0.849 98 N CB 2.769 41.254 38.487 -0.004 0.000 1.532 98 N HN 0.403 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574