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 1hps_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 Q N 0.879 120.700 119.800 0.035 0.000 2.290 2 Q HA 0.596 4.937 4.340 0.001 0.000 0.269 2 Q C -1.131 174.895 176.000 0.042 0.000 1.016 2 Q CA -0.645 55.178 55.803 0.033 0.000 0.754 2 Q CB 1.173 29.932 28.738 0.034 0.000 1.247 2 Q HN 0.417 nan 8.270 nan 0.000 0.451 3 I N 4.055 124.648 120.570 0.038 0.000 2.312 3 I HA 0.260 4.430 4.170 0.001 0.000 0.290 3 I C 0.473 176.617 176.117 0.044 0.000 1.008 3 I CA -0.718 60.608 61.300 0.043 0.000 1.226 3 I CB 1.335 39.353 38.000 0.031 0.000 1.371 3 I HN 0.599 nan 8.210 nan 0.000 0.468 4 T N 3.858 118.459 114.554 0.078 0.000 2.910 4 T HA 0.289 4.639 4.350 0.001 0.000 0.293 4 T C 0.703 175.405 174.700 0.004 0.000 1.015 4 T CA -0.811 61.331 62.100 0.071 0.000 1.094 4 T CB 1.686 70.694 68.868 0.234 0.000 0.968 4 T HN 0.269 nan 8.240 nan 0.000 0.521 5 L N 1.069 122.191 121.223 -0.168 0.000 2.645 5 L HA 0.245 4.585 4.340 0.001 0.000 0.234 5 L C 1.136 177.881 176.870 -0.208 0.000 1.165 5 L CA -0.205 54.525 54.840 -0.184 0.000 0.944 5 L CB -1.902 40.029 42.059 -0.213 0.000 1.149 5 L HN 0.800 nan 8.230 nan 0.000 0.446 6 W N 1.134 122.432 121.300 -0.003 0.000 2.538 6 W HA -0.096 4.564 4.660 -0.000 0.000 0.254 6 W C 1.168 177.684 176.519 -0.005 0.000 1.249 6 W CA 0.080 57.422 57.345 -0.005 0.000 1.253 6 W CB -0.183 29.276 29.460 -0.003 0.000 1.130 6 W HN 0.365 nan 8.180 nan 0.000 0.618 7 Q N -1.478 118.410 119.800 0.148 0.000 2.511 7 Q HA 0.430 4.771 4.340 0.001 0.000 0.289 7 Q C -0.397 175.628 176.000 0.042 0.000 1.021 7 Q CA -1.260 54.597 55.803 0.090 0.000 0.785 7 Q CB 0.958 29.755 28.738 0.097 0.000 1.472 7 Q HN -0.108 nan 8.270 nan 0.000 0.411 8 R N 1.671 122.186 120.500 0.024 0.000 2.494 8 R HA 0.039 4.380 4.340 0.001 0.000 0.291 8 R C -1.858 174.449 176.300 0.011 0.000 0.953 8 R CA -0.629 55.476 56.100 0.008 0.000 1.098 8 R CB -0.141 30.163 30.300 0.007 0.000 0.911 8 R HN 0.474 nan 8.270 nan 0.000 0.407 9 P HA 0.045 nan 4.420 nan 0.000 0.249 9 P C -0.541 176.765 177.300 0.010 0.000 1.737 9 P CA 0.301 63.406 63.100 0.009 0.000 1.128 9 P CB 0.079 31.780 31.700 0.001 0.000 1.942 10 L N 2.622 123.853 121.223 0.013 0.000 2.334 10 L HA 0.539 4.879 4.340 0.001 0.000 0.277 10 L C 0.583 177.462 176.870 0.016 0.000 1.075 10 L CA -0.707 54.140 54.840 0.012 0.000 0.804 10 L CB 1.707 43.772 42.059 0.011 0.000 1.174 10 L HN 0.064 nan 8.230 nan 0.000 0.438 11 V N 1.458 121.381 119.914 0.015 0.000 3.130 11 V HA 0.448 4.569 4.120 0.001 0.000 0.310 11 V C -0.310 175.792 176.094 0.015 0.000 1.158 11 V CA -0.358 61.954 62.300 0.020 0.000 1.029 11 V CB 3.014 34.854 31.823 0.028 0.000 1.057 11 V HN 0.789 nan 8.190 nan 0.000 0.436 12 T N 5.165 119.728 114.554 0.014 0.000 2.845 12 T HA 0.653 5.003 4.350 0.001 0.000 0.288 12 T C -0.347 174.358 174.700 0.007 0.000 0.980 12 T CA 0.037 62.141 62.100 0.006 0.000 1.071 12 T CB 0.556 69.424 68.868 0.000 0.000 0.941 12 T HN 0.647 nan 8.240 nan 0.000 0.487 13 I N -0.313 120.258 120.570 0.003 0.000 2.892 13 I HA 0.790 4.960 4.170 0.001 0.000 0.306 13 I C -0.878 175.235 176.117 -0.006 0.000 1.078 13 I CA -1.248 60.053 61.300 0.002 0.000 1.032 13 I CB 2.419 40.421 38.000 0.003 0.000 1.229 13 I HN 0.402 nan 8.210 nan 0.000 0.435 14 K N 4.741 125.136 120.400 -0.008 0.000 2.545 14 K HA 0.694 5.015 4.320 0.001 0.000 0.252 14 K C -2.065 174.526 176.600 -0.015 0.000 0.948 14 K CA -0.492 55.787 56.287 -0.013 0.000 0.827 14 K CB 1.564 34.056 32.500 -0.014 0.000 1.128 14 K HN 0.718 nan 8.250 nan 0.000 0.429 15 I N 2.172 122.728 120.570 -0.024 0.000 2.533 15 I HA 0.368 4.539 4.170 0.001 0.000 0.290 15 I C 0.614 176.706 176.117 -0.043 0.000 1.056 15 I CA -0.636 60.643 61.300 -0.034 0.000 1.057 15 I CB 2.070 40.042 38.000 -0.047 0.000 1.240 15 I HN 0.741 nan 8.210 nan 0.000 0.423 16 G N 3.882 112.655 108.800 -0.045 0.000 2.393 16 G HA2 0.101 4.061 3.960 0.001 0.000 0.299 16 G HA3 0.101 4.061 3.960 0.001 0.000 0.299 16 G C 1.057 175.935 174.900 -0.037 0.000 0.990 16 G CA 0.806 45.877 45.100 -0.049 0.000 1.118 16 G HN 1.995 nan 8.290 nan 0.000 0.513 17 G N -1.882 106.902 108.800 -0.026 0.000 2.168 17 G HA2 -0.219 3.741 3.960 0.001 0.000 0.263 17 G HA3 -0.219 3.741 3.960 0.001 0.000 0.263 17 G C 0.253 175.141 174.900 -0.020 0.000 0.977 17 G CA 1.434 46.522 45.100 -0.020 0.000 0.659 17 G HN 1.317 nan 8.290 nan 0.000 0.533 18 Q N -1.295 118.491 119.800 -0.024 0.000 2.458 18 Q HA 0.794 5.135 4.340 0.001 0.000 0.282 18 Q C -0.956 175.032 176.000 -0.020 0.000 1.106 18 Q CA -1.212 54.578 55.803 -0.022 0.000 0.814 18 Q CB 1.833 30.556 28.738 -0.026 0.000 1.425 18 Q HN 0.081 nan 8.270 nan 0.000 0.437 19 L N 1.844 123.057 121.223 -0.017 0.000 2.287 19 L HA 0.533 4.874 4.340 0.001 0.000 0.287 19 L C -0.705 176.157 176.870 -0.013 0.000 1.022 19 L CA -0.158 54.674 54.840 -0.014 0.000 0.814 19 L CB 0.964 43.016 42.059 -0.012 0.000 1.217 19 L HN 0.540 nan 8.230 nan 0.000 0.420 20 K N 1.458 121.851 120.400 -0.012 0.000 2.466 20 K HA 0.609 4.929 4.320 0.001 0.000 0.260 20 K C -0.961 175.636 176.600 -0.006 0.000 1.011 20 K CA -0.746 55.535 56.287 -0.010 0.000 0.871 20 K CB 1.874 34.366 32.500 -0.014 0.000 1.404 20 K HN 0.357 nan 8.250 nan 0.000 0.450 21 E N 0.477 120.675 120.200 -0.005 0.000 2.166 21 E HA 0.670 5.021 4.350 0.001 0.000 0.275 21 E C -1.222 175.378 176.600 -0.002 0.000 0.941 21 E CA -0.840 55.559 56.400 -0.001 0.000 0.784 21 E CB 1.811 31.511 29.700 0.000 0.000 1.115 21 E HN 0.555 nan 8.360 nan 0.000 0.399 22 A N 2.693 125.514 122.820 0.001 0.000 2.469 22 A HA 0.607 4.927 4.320 0.001 0.000 0.299 22 A C -1.612 175.974 177.584 0.002 0.000 1.098 22 A CA -0.730 51.307 52.037 -0.000 0.000 0.737 22 A CB 1.203 20.203 19.000 0.000 0.000 1.312 22 A HN 0.472 nan 8.150 nan 0.000 0.414 23 L N 1.303 122.525 121.223 -0.002 0.000 2.282 23 L HA 0.630 4.970 4.340 0.001 0.000 0.288 23 L C -1.194 175.674 176.870 -0.003 0.000 1.033 23 L CA -0.521 54.318 54.840 -0.002 0.000 0.807 23 L CB 0.815 42.870 42.059 -0.007 0.000 1.209 23 L HN 0.511 nan 8.230 nan 0.000 0.423 24 L N 5.091 126.314 121.223 -0.001 0.000 2.418 24 L HA 0.326 4.666 4.340 0.001 0.000 0.274 24 L C -0.194 176.671 176.870 -0.009 0.000 1.135 24 L CA 0.591 55.429 54.840 -0.002 0.000 0.870 24 L CB 0.208 42.267 42.059 0.001 0.000 1.154 24 L HN 0.600 nan 8.230 nan 0.000 0.462 25 D N 1.007 121.401 120.400 -0.010 0.000 2.473 25 D HA 0.170 4.811 4.640 0.001 0.000 0.253 25 D C 1.031 177.322 176.300 -0.015 0.000 1.233 25 D CA -0.121 53.869 54.000 -0.016 0.000 0.908 25 D CB 1.366 42.156 40.800 -0.017 0.000 1.170 25 D HN 0.642 nan 8.370 nan 0.000 0.558 26 T N -0.136 114.408 114.554 -0.016 0.000 2.962 26 T HA 0.014 4.365 4.350 0.001 0.000 0.270 26 T C 1.645 176.335 174.700 -0.017 0.000 1.088 26 T CA 0.771 62.863 62.100 -0.013 0.000 1.127 26 T CB 0.042 68.904 68.868 -0.010 0.000 0.883 26 T HN 0.318 nan 8.240 nan 0.000 0.493 27 G N 0.605 109.391 108.800 -0.024 0.000 3.088 27 G HA2 0.530 4.490 3.960 0.001 0.000 0.212 27 G HA3 0.530 4.490 3.960 0.001 0.000 0.212 27 G C 0.304 175.186 174.900 -0.029 0.000 1.173 27 G CA -0.009 45.074 45.100 -0.028 0.000 0.779 27 G HN 0.821 nan 8.290 nan 0.000 0.540 28 A N 0.202 123.008 122.820 -0.024 0.000 2.303 28 A HA 0.561 4.882 4.320 0.001 0.000 0.320 28 A C 0.540 178.114 177.584 -0.017 0.000 1.192 28 A CA -0.539 51.483 52.037 -0.024 0.000 0.821 28 A CB 1.097 20.084 19.000 -0.022 0.000 1.188 28 A HN 0.035 nan 8.150 nan 0.000 0.492 29 D N 0.874 121.264 120.400 -0.017 0.000 2.149 29 D HA -0.028 4.612 4.640 0.001 0.000 0.201 29 D C 0.022 176.320 176.300 -0.003 0.000 0.972 29 D CA 1.489 55.483 54.000 -0.009 0.000 0.835 29 D CB 0.278 41.073 40.800 -0.009 0.000 0.966 29 D HN 0.661 nan 8.370 nan 0.000 0.476 30 D N -0.445 119.952 120.400 -0.005 0.000 2.497 30 D HA 0.258 4.898 4.640 0.001 0.000 0.243 30 D C -0.355 175.946 176.300 0.001 0.000 1.039 30 D CA -0.400 53.602 54.000 0.003 0.000 1.052 30 D CB 1.286 42.091 40.800 0.008 0.000 1.344 30 D HN -0.268 nan 8.370 nan 0.000 0.553 31 T N 0.438 114.997 114.554 0.009 0.000 2.744 31 T HA 0.398 4.748 4.350 0.001 0.000 0.291 31 T C -0.371 174.334 174.700 0.009 0.000 0.957 31 T CA -0.525 61.580 62.100 0.008 0.000 1.002 31 T CB 0.951 69.827 68.868 0.013 0.000 0.919 31 T HN 0.155 nan 8.240 nan 0.000 0.468 32 V N 6.064 125.978 119.914 0.000 0.000 2.482 32 V HA 0.608 4.728 4.120 0.001 0.000 0.295 32 V C -1.376 174.713 176.094 -0.008 0.000 1.026 32 V CA -0.836 61.462 62.300 -0.002 0.000 0.856 32 V CB 1.126 32.943 31.823 -0.009 0.000 1.001 32 V HN 0.684 nan 8.190 nan 0.000 0.424 33 L N 5.460 126.677 121.223 -0.009 0.000 2.334 33 L HA 0.573 4.914 4.340 0.001 0.000 0.275 33 L C 0.662 177.518 176.870 -0.024 0.000 1.036 33 L CA 0.025 54.855 54.840 -0.018 0.000 0.807 33 L CB 1.532 43.576 42.059 -0.025 0.000 1.231 33 L HN 0.649 nan 8.230 nan 0.000 0.438 34 E N 0.412 120.596 120.200 -0.026 0.000 2.428 34 E HA -0.036 4.314 4.350 0.001 0.000 0.257 34 E C -0.324 176.253 176.600 -0.038 0.000 1.197 34 E CA -0.303 56.080 56.400 -0.029 0.000 0.974 34 E CB 0.349 30.035 29.700 -0.025 0.000 0.976 34 E HN 0.356 nan 8.360 nan 0.000 0.463 35 E N 1.948 122.124 120.200 -0.039 0.000 2.463 35 E HA -0.031 4.319 4.350 0.001 0.000 0.248 35 E C -0.849 175.724 176.600 -0.046 0.000 1.106 35 E CA 0.633 57.004 56.400 -0.048 0.000 0.946 35 E CB -0.327 29.347 29.700 -0.043 0.000 0.971 35 E HN 0.358 nan 8.360 nan 0.000 0.478 36 M N 1.232 120.797 119.600 -0.059 0.000 2.631 36 M HA 0.510 4.990 4.480 0.001 0.000 0.288 36 M C -0.389 175.868 176.300 -0.072 0.000 1.260 36 M CA -0.928 54.336 55.300 -0.061 0.000 0.842 36 M CB 1.876 34.436 32.600 -0.067 0.000 1.743 36 M HN 0.027 nan 8.290 nan 0.000 0.461 37 S N 1.924 117.590 115.700 -0.058 0.000 3.716 37 S HA 0.411 4.881 4.470 0.001 0.000 0.254 37 S C -0.592 173.956 174.600 -0.086 0.000 1.209 37 S CA -0.454 57.717 58.200 -0.049 0.000 1.026 37 S CB -1.371 61.810 63.200 -0.031 0.000 1.625 37 S HN 0.506 nan 8.310 nan 0.000 0.500 38 L N 3.841 124.978 121.223 -0.142 0.000 2.410 38 L HA 0.697 5.037 4.340 0.001 0.000 0.270 38 L C -2.559 174.161 176.870 -0.250 0.000 0.983 38 L CA -1.710 52.971 54.840 -0.264 0.000 0.822 38 L CB 1.941 43.713 42.059 -0.478 0.000 1.285 38 L HN 0.223 nan 8.230 nan 0.000 0.409 39 P HA 0.863 nan 4.420 nan 0.000 0.298 39 P C -0.718 176.679 177.300 0.161 0.000 1.334 39 P CA -0.393 62.739 63.100 0.054 0.000 0.942 39 P CB 2.406 34.129 31.700 0.039 0.000 1.162 40 G N 1.218 110.195 108.800 0.296 0.000 2.359 40 G HA2 0.146 4.106 3.960 0.001 0.000 0.303 40 G HA3 0.146 4.106 3.960 0.001 0.000 0.303 40 G C -1.142 173.930 174.900 0.287 0.000 1.293 40 G CA -0.923 44.350 45.100 0.289 0.000 0.964 40 G HN 0.855 nan 8.290 nan 0.000 0.531 41 R N -0.367 120.208 120.500 0.126 0.000 2.528 41 R HA 0.708 5.048 4.340 0.001 0.000 0.271 41 R C -0.233 176.004 176.300 -0.105 0.000 1.056 41 R CA -0.278 55.787 56.100 -0.059 0.000 1.117 41 R CB 1.295 31.521 30.300 -0.124 0.000 1.085 41 R HN 1.222 nan 8.270 nan 0.000 0.530 42 W N 0.247 121.357 121.300 -0.318 0.000 3.107 42 W HA 0.530 5.190 4.660 0.001 0.000 0.331 42 W C -1.758 174.590 176.519 -0.285 0.000 1.204 42 W CA -1.234 55.772 57.345 -0.565 0.000 1.184 42 W CB 1.037 29.826 29.460 -1.119 0.000 1.421 42 W HN 0.448 nan 8.180 nan 0.000 0.544 43 K N 2.059 122.548 120.400 0.149 0.000 2.270 43 K HA 0.429 4.749 4.320 0.001 0.000 0.255 43 K C -2.631 174.192 176.600 0.371 0.000 0.936 43 K CA -1.887 54.468 56.287 0.114 0.000 0.809 43 K CB 1.851 34.364 32.500 0.022 0.000 1.131 43 K HN -0.068 nan 8.250 nan 0.000 0.427 44 P HA -0.125 nan 4.420 nan 0.000 0.263 44 P C -0.922 176.460 177.300 0.136 0.000 1.168 44 P CA 0.384 63.649 63.100 0.274 0.000 0.759 44 P CB 0.451 32.286 31.700 0.226 0.000 0.782 45 K N 2.989 123.446 120.400 0.095 0.000 2.532 45 K HA 0.581 4.901 4.320 0.001 0.000 0.265 45 K C -1.202 175.439 176.600 0.069 0.000 0.948 45 K CA -0.763 55.567 56.287 0.071 0.000 0.842 45 K CB 1.676 34.211 32.500 0.058 0.000 1.392 45 K HN 0.393 nan 8.250 nan 0.000 0.436 46 M N 3.665 123.316 119.600 0.085 0.000 2.591 46 M HA 0.554 5.035 4.480 0.001 0.000 0.306 46 M C -0.617 175.764 176.300 0.135 0.000 1.190 46 M CA -0.974 54.397 55.300 0.119 0.000 0.889 46 M CB 2.111 34.802 32.600 0.153 0.000 1.728 46 M HN 0.532 nan 8.290 nan 0.000 0.458 47 I N -1.344 119.299 120.570 0.122 0.000 2.865 47 I HA 0.923 5.094 4.170 0.001 0.000 0.302 47 I C -0.368 175.646 176.117 -0.171 0.000 1.140 47 I CA -0.993 60.315 61.300 0.013 0.000 1.021 47 I CB 2.174 40.158 38.000 -0.027 0.000 1.233 47 I HN 0.666 nan 8.210 nan 0.000 0.427 48 G N 1.675 110.214 108.800 -0.435 0.000 2.356 48 G HA2 0.708 4.668 3.960 0.001 0.000 0.322 48 G HA3 0.708 4.668 3.960 0.001 0.000 0.322 48 G C -0.464 174.188 174.900 -0.413 0.000 1.125 48 G CA -0.500 44.086 45.100 -0.857 0.000 0.885 48 G HN 1.078 nan 8.290 nan 0.000 0.467 49 G N 0.497 109.088 108.800 -0.348 0.000 3.176 49 G HA2 0.481 4.442 3.960 0.001 0.000 0.272 49 G HA3 0.481 4.442 3.960 0.001 0.000 0.272 49 G C 1.013 175.814 174.900 -0.164 0.000 1.349 49 G CA -0.222 44.763 45.100 -0.191 0.000 0.953 49 G HN 0.808 nan 8.290 nan 0.000 0.559 50 I N -1.551 118.959 120.570 -0.100 0.000 2.252 50 I HA 0.129 4.299 4.170 0.001 0.000 0.245 50 I C 2.284 178.368 176.117 -0.055 0.000 1.102 50 I CA 1.934 63.191 61.300 -0.073 0.000 1.385 50 I CB -0.611 37.361 38.000 -0.046 0.000 1.064 50 I HN 0.421 nan 8.210 nan 0.000 0.414 51 G N -0.488 108.285 108.800 -0.044 0.000 2.744 51 G HA2 0.458 4.418 3.960 0.001 0.000 0.211 51 G HA3 0.458 4.418 3.960 0.001 0.000 0.211 51 G C 0.827 175.732 174.900 0.008 0.000 1.143 51 G CA 0.506 45.599 45.100 -0.012 0.000 0.788 51 G HN 0.970 nan 8.290 nan 0.000 0.534 52 G N -0.755 108.022 108.800 -0.038 0.000 2.204 52 G HA2 0.175 4.135 3.960 0.001 0.000 0.153 52 G HA3 0.175 4.135 3.960 0.001 0.000 0.153 52 G C -1.284 173.599 174.900 -0.027 0.000 1.295 52 G CA -0.789 44.352 45.100 0.068 0.000 1.257 52 G HN 0.303 nan 8.290 nan 0.000 0.495 53 F N 1.506 121.454 119.950 -0.003 0.000 2.536 53 F HA 0.714 5.241 4.527 -0.000 0.000 0.322 53 F C 0.673 176.471 175.800 -0.004 0.000 1.144 53 F CA -0.854 57.144 58.000 -0.003 0.000 0.924 53 F CB 1.734 40.734 39.000 -0.001 0.000 1.181 53 F HN 0.667 nan 8.300 nan 0.000 0.438 54 I N 0.341 120.998 120.570 0.146 0.000 2.707 54 I HA 0.681 4.852 4.170 0.001 0.000 0.309 54 I C -0.786 175.382 176.117 0.084 0.000 1.001 54 I CA -1.041 60.310 61.300 0.084 0.000 1.129 54 I CB 1.723 39.740 38.000 0.029 0.000 1.308 54 I HN 0.235 nan 8.210 nan 0.000 0.466 55 K N 4.477 124.906 120.400 0.049 0.000 2.185 55 K HA 0.649 4.969 4.320 0.001 0.000 0.269 55 K C -0.551 176.045 176.600 -0.005 0.000 0.987 55 K CA -0.596 55.713 56.287 0.037 0.000 0.865 55 K CB 2.230 34.747 32.500 0.029 0.000 1.090 55 K HN 0.700 nan 8.250 nan 0.000 0.450 56 V N -0.714 119.190 119.914 -0.017 0.000 3.130 56 V HA 0.641 4.762 4.120 0.001 0.000 0.310 56 V C -0.483 175.545 176.094 -0.110 0.000 1.158 56 V CA -1.414 60.844 62.300 -0.071 0.000 1.029 56 V CB 2.224 34.028 31.823 -0.032 0.000 1.057 56 V HN 0.825 nan 8.190 nan 0.000 0.436 57 R N 1.778 122.135 120.500 -0.238 0.000 2.343 57 R HA 0.551 4.891 4.340 0.001 0.000 0.320 57 R C -0.646 175.566 176.300 -0.146 0.000 0.956 57 R CA -0.468 55.425 56.100 -0.345 0.000 0.836 57 R CB 1.828 31.360 30.300 -1.280 0.000 1.151 57 R HN 0.960 nan 8.270 nan 0.000 0.450 58 Q N 3.768 123.552 119.800 -0.025 0.000 2.288 58 Q HA 0.155 4.496 4.340 0.001 0.000 0.258 58 Q C -1.603 174.353 176.000 -0.073 0.000 0.957 58 Q CA -0.296 55.515 55.803 0.013 0.000 0.919 58 Q CB 0.682 29.449 28.738 0.047 0.000 1.185 58 Q HN 0.653 nan 8.270 nan 0.000 0.408 59 Y N 2.457 122.819 120.300 0.104 0.000 2.409 59 Y HA 0.321 4.871 4.550 0.000 0.000 0.343 59 Y C -0.705 175.238 175.900 0.072 0.000 0.973 59 Y CA -0.855 57.313 58.100 0.112 0.000 1.064 59 Y CB 1.887 40.402 38.460 0.091 0.000 1.207 59 Y HN 0.664 nan 8.280 nan 0.000 0.452 60 D N 1.268 121.787 120.400 0.198 0.000 2.392 60 D HA 0.340 4.980 4.640 0.001 0.000 0.246 60 D C -0.435 175.938 176.300 0.121 0.000 1.013 60 D CA -0.344 53.732 54.000 0.126 0.000 0.993 60 D CB 0.864 41.711 40.800 0.079 0.000 1.219 60 D HN 0.376 nan 8.370 nan 0.000 0.538 61 Q N -0.837 119.013 119.800 0.083 0.000 2.460 61 Q HA -0.147 4.194 4.340 0.001 0.000 0.248 61 Q C -0.462 175.575 176.000 0.062 0.000 0.847 61 Q CA 0.620 56.462 55.803 0.065 0.000 1.214 61 Q CB -1.788 26.987 28.738 0.062 0.000 1.523 61 Q HN 0.443 nan 8.270 nan 0.000 0.602 62 I N 1.280 121.891 120.570 0.068 0.000 2.441 62 I HA 0.225 4.396 4.170 0.001 0.000 0.287 62 I C 0.837 176.970 176.117 0.025 0.000 1.049 62 I CA -1.049 60.277 61.300 0.042 0.000 1.381 62 I CB 0.530 38.553 38.000 0.037 0.000 1.409 62 I HN 0.122 nan 8.210 nan 0.000 0.523 63 L N 8.376 129.608 121.223 0.014 0.000 2.305 63 L HA 0.536 4.876 4.340 0.001 0.000 0.281 63 L C -0.504 176.368 176.870 0.003 0.000 1.085 63 L CA 0.366 55.212 54.840 0.011 0.000 0.813 63 L CB 0.408 42.473 42.059 0.009 0.000 1.157 63 L HN 0.394 nan 8.230 nan 0.000 0.436 64 I N 3.739 124.315 120.570 0.010 0.000 2.619 64 I HA 0.289 4.459 4.170 0.001 0.000 0.292 64 I C -0.975 175.154 176.117 0.018 0.000 1.100 64 I CA -0.754 60.551 61.300 0.008 0.000 1.043 64 I CB 2.369 40.375 38.000 0.010 0.000 1.239 64 I HN 0.564 nan 8.210 nan 0.000 0.420 65 E N 6.570 126.778 120.200 0.012 0.000 2.046 65 E HA 0.491 4.842 4.350 0.001 0.000 0.279 65 E C -1.276 175.339 176.600 0.025 0.000 0.989 65 E CA -0.177 56.231 56.400 0.014 0.000 0.798 65 E CB 0.726 30.423 29.700 -0.005 0.000 1.086 65 E HN 0.360 nan 8.360 nan 0.000 0.399 66 I N 4.220 124.827 120.570 0.062 0.000 2.362 66 I HA 0.193 4.364 4.170 0.001 0.000 0.289 66 I C -0.069 176.128 176.117 0.134 0.000 0.994 66 I CA -1.035 60.313 61.300 0.080 0.000 1.158 66 I CB 1.383 39.434 38.000 0.085 0.000 1.315 66 I HN 0.637 nan 8.210 nan 0.000 0.451 67 C N 5.947 125.292 119.300 0.075 0.000 3.899 67 C HA -0.166 4.295 4.460 0.001 0.000 0.297 67 C C 1.674 176.485 174.990 -0.299 0.000 1.371 67 C CA 0.753 59.780 59.018 0.014 0.000 2.088 67 C CB -2.556 25.306 27.740 0.202 0.000 1.346 67 C HN 1.305 nan 8.230 nan 0.000 0.658 68 G N -0.100 108.575 108.800 -0.208 0.000 2.180 68 G HA2 -0.285 3.676 3.960 0.001 0.000 0.263 68 G HA3 -0.285 3.676 3.960 0.001 0.000 0.263 68 G C -0.315 174.397 174.900 -0.313 0.000 0.989 68 G CA 1.038 45.981 45.100 -0.262 0.000 0.692 68 G HN 1.022 nan 8.290 nan 0.000 0.526 69 H N 0.056 119.126 119.070 0.001 0.000 2.638 69 H HA 0.515 5.071 4.556 0.000 0.000 0.317 69 H C 0.354 175.683 175.328 0.002 0.000 1.006 69 H CA -0.515 55.534 56.048 0.002 0.000 1.222 69 H CB 0.981 30.744 29.762 0.003 0.000 1.419 69 H HN 0.500 nan 8.280 nan 0.000 0.489 70 K N 2.076 122.535 120.400 0.099 0.000 2.143 70 K HA 0.850 5.170 4.320 0.001 0.000 0.272 70 K C -0.807 175.829 176.600 0.061 0.000 1.001 70 K CA -0.996 55.327 56.287 0.060 0.000 0.915 70 K CB 1.906 34.424 32.500 0.030 0.000 1.047 70 K HN 0.489 nan 8.250 nan 0.000 0.458 71 A N 3.231 126.078 122.820 0.045 0.000 2.569 71 A HA 0.746 5.066 4.320 0.001 0.000 0.290 71 A C -1.175 176.426 177.584 0.027 0.000 1.136 71 A CA -1.121 50.937 52.037 0.034 0.000 0.710 71 A CB 1.206 20.225 19.000 0.032 0.000 1.303 71 A HN 0.740 nan 8.150 nan 0.000 0.413 72 I N -0.033 120.552 120.570 0.025 0.000 2.647 72 I HA 0.741 4.911 4.170 0.001 0.000 0.295 72 I C 0.442 176.577 176.117 0.029 0.000 1.078 72 I CA -0.325 60.991 61.300 0.026 0.000 1.048 72 I CB 2.475 40.491 38.000 0.026 0.000 1.239 72 I HN 1.104 nan 8.210 nan 0.000 0.421 73 G N 2.461 111.282 108.800 0.035 0.000 2.321 73 G HA2 0.234 4.195 3.960 0.001 0.000 0.296 73 G HA3 0.234 4.195 3.960 0.001 0.000 0.296 73 G C -1.274 173.660 174.900 0.057 0.000 1.287 73 G CA -0.693 44.431 45.100 0.041 0.000 0.846 73 G HN 0.391 nan 8.290 nan 0.000 0.508 74 T N 0.332 114.922 114.554 0.059 0.000 2.853 74 T HA 0.460 4.810 4.350 0.001 0.000 0.298 74 T C -0.071 174.673 174.700 0.073 0.000 0.978 74 T CA 0.154 62.300 62.100 0.077 0.000 1.152 74 T CB 1.136 70.040 68.868 0.060 0.000 0.914 74 T HN 0.655 nan 8.240 nan 0.000 0.539 75 V N 5.150 125.128 119.914 0.107 0.000 2.588 75 V HA 0.453 4.573 4.120 0.001 0.000 0.304 75 V C -0.353 175.828 176.094 0.145 0.000 1.042 75 V CA -0.882 61.476 62.300 0.097 0.000 0.877 75 V CB 1.855 33.721 31.823 0.072 0.000 0.996 75 V HN 0.718 nan 8.190 nan 0.000 0.425 76 L N 5.244 126.521 121.223 0.091 0.000 2.313 76 L HA 0.648 4.988 4.340 0.001 0.000 0.283 76 L C -0.681 176.220 176.870 0.053 0.000 1.013 76 L CA -0.776 54.110 54.840 0.076 0.000 0.816 76 L CB 1.913 43.993 42.059 0.035 0.000 1.236 76 L HN 0.314 nan 8.230 nan 0.000 0.419 77 V N 2.657 122.604 119.914 0.054 0.000 2.459 77 V HA 0.918 5.038 4.120 0.001 0.000 0.295 77 V C 0.440 176.496 176.094 -0.063 0.000 1.029 77 V CA 0.040 62.341 62.300 0.001 0.000 0.874 77 V CB 1.436 33.278 31.823 0.031 0.000 0.985 77 V HN 1.033 nan 8.190 nan 0.000 0.438 78 G N 5.536 114.303 108.800 -0.054 0.000 2.393 78 G HA2 0.326 4.286 3.960 0.001 0.000 0.264 78 G HA3 0.326 4.286 3.960 0.001 0.000 0.264 78 G C -2.915 171.960 174.900 -0.042 0.000 1.221 78 G CA -0.203 44.858 45.100 -0.064 0.000 0.912 78 G HN 0.396 nan 8.290 nan 0.000 0.483 79 P HA 0.197 nan 4.420 nan 0.000 0.226 79 P C 0.143 177.432 177.300 -0.018 0.000 1.758 79 P CA 0.350 63.435 63.100 -0.023 0.000 0.896 79 P CB -0.059 31.630 31.700 -0.018 0.000 1.784 80 T N 1.259 115.800 114.554 -0.021 0.000 2.897 80 T HA 0.238 4.588 4.350 0.001 0.000 0.294 80 T C -1.289 173.401 174.700 -0.017 0.000 1.004 80 T CA -1.555 60.534 62.100 -0.019 0.000 1.106 80 T CB 0.587 69.442 68.868 -0.020 0.000 0.949 80 T HN -0.017 nan 8.240 nan 0.000 0.520 81 P HA -0.019 nan 4.420 nan 0.000 0.214 81 P C 0.206 177.498 177.300 -0.013 0.000 1.163 81 P CA 0.788 63.880 63.100 -0.013 0.000 0.889 81 P CB -0.014 31.678 31.700 -0.013 0.000 0.790 82 V N -3.822 116.083 119.914 -0.014 0.000 3.074 82 V HA 0.534 4.655 4.120 0.001 0.000 0.314 82 V C -0.770 175.316 176.094 -0.014 0.000 1.117 82 V CA -1.266 61.026 62.300 -0.013 0.000 1.014 82 V CB 1.897 33.714 31.823 -0.011 0.000 1.057 82 V HN -0.197 nan 8.190 nan 0.000 0.438 83 N N 2.978 121.670 118.700 -0.012 0.000 2.470 83 N HA 0.430 5.171 4.740 0.001 0.000 0.268 83 N C -0.753 174.751 175.510 -0.010 0.000 1.136 83 N CA -0.093 52.950 53.050 -0.012 0.000 0.961 83 N CB 0.954 39.434 38.487 -0.011 0.000 1.067 83 N HN 0.591 nan 8.380 nan 0.000 0.468 84 I N 3.119 123.683 120.570 -0.010 0.000 2.474 84 I HA 0.387 4.557 4.170 0.001 0.000 0.294 84 I C -0.112 176.001 176.117 -0.006 0.000 1.005 84 I CA -0.634 60.660 61.300 -0.010 0.000 1.113 84 I CB 1.776 39.767 38.000 -0.015 0.000 1.289 84 I HN 0.239 nan 8.210 nan 0.000 0.436 85 I N 5.117 125.685 120.570 -0.004 0.000 2.390 85 I HA 0.372 4.543 4.170 0.001 0.000 0.283 85 I C 0.740 176.855 176.117 -0.003 0.000 1.016 85 I CA -0.250 61.049 61.300 -0.000 0.000 1.151 85 I CB 0.893 38.895 38.000 0.003 0.000 1.293 85 I HN 0.553 nan 8.210 nan 0.000 0.458 86 G N 5.202 114.001 108.800 -0.002 0.000 2.557 86 G HA2 0.322 4.282 3.960 0.001 0.000 0.292 86 G HA3 0.322 4.282 3.960 0.001 0.000 0.292 86 G C 0.828 175.727 174.900 -0.002 0.000 1.237 86 G CA -0.475 44.623 45.100 -0.004 0.000 0.978 86 G HN 0.581 nan 8.290 nan 0.000 0.498 87 R N 0.036 120.535 120.500 -0.003 0.000 2.193 87 R HA -0.118 4.222 4.340 0.001 0.000 0.229 87 R C 2.317 178.618 176.300 0.001 0.000 1.110 87 R CA 1.277 57.376 56.100 -0.002 0.000 0.988 87 R CB -0.048 30.250 30.300 -0.003 0.000 0.871 87 R HN 0.709 nan 8.270 nan 0.000 0.458 88 N N 0.738 119.441 118.700 0.004 0.000 2.309 88 N HA -0.168 4.573 4.740 0.001 0.000 0.182 88 N C 1.494 177.010 175.510 0.009 0.000 1.018 88 N CA 1.270 54.325 53.050 0.008 0.000 0.876 88 N CB -0.179 38.317 38.487 0.014 0.000 0.972 88 N HN 0.281 nan 8.380 nan 0.000 0.434 89 L N -0.327 120.900 121.223 0.007 0.000 2.470 89 L HA 0.253 4.594 4.340 0.001 0.000 0.219 89 L C 2.294 179.165 176.870 0.001 0.000 1.071 89 L CA -0.040 54.804 54.840 0.008 0.000 0.850 89 L CB -0.016 42.051 42.059 0.013 0.000 1.040 89 L HN -0.026 nan 8.230 nan 0.000 0.475 90 L N 0.007 121.228 121.223 -0.003 0.000 2.046 90 L HA -0.175 4.165 4.340 0.001 0.000 0.208 90 L C 2.774 179.633 176.870 -0.018 0.000 1.077 90 L CA 1.964 56.797 54.840 -0.011 0.000 0.747 90 L CB -0.867 41.186 42.059 -0.009 0.000 0.896 90 L HN 0.407 nan 8.230 nan 0.000 0.432 91 T N -3.188 111.358 114.554 -0.012 0.000 2.788 91 T HA -0.257 4.093 4.350 0.001 0.000 0.268 91 T C 1.768 176.457 174.700 -0.018 0.000 1.044 91 T CA 1.091 63.183 62.100 -0.014 0.000 1.139 91 T CB -0.363 68.501 68.868 -0.007 0.000 0.867 91 T HN 0.357 nan 8.240 nan 0.000 0.454 92 Q N 0.913 120.705 119.800 -0.012 0.000 2.226 92 Q HA 0.039 4.379 4.340 0.001 0.000 0.204 92 Q C 2.198 178.182 176.000 -0.026 0.000 0.975 92 Q CA 1.304 57.101 55.803 -0.011 0.000 0.866 92 Q CB -0.487 28.252 28.738 0.002 0.000 0.915 92 Q HN 0.875 nan 8.270 nan 0.000 0.440 93 I N -4.501 116.041 120.570 -0.047 0.000 3.875 93 I HA 0.390 4.560 4.170 0.001 0.000 0.329 93 I C 0.702 176.731 176.117 -0.145 0.000 1.295 93 I CA 0.320 61.555 61.300 -0.108 0.000 1.129 93 I CB 0.231 38.159 38.000 -0.119 0.000 1.008 93 I HN 0.068 nan 8.210 nan 0.000 0.413 94 G N 1.352 110.102 108.800 -0.084 0.000 2.248 94 G HA2 -0.269 3.691 3.960 0.001 0.000 0.263 94 G HA3 -0.269 3.691 3.960 0.001 0.000 0.263 94 G C 0.027 174.887 174.900 -0.067 0.000 1.082 94 G CA -0.015 45.042 45.100 -0.072 0.000 0.863 94 G HN 0.563 nan 8.290 nan 0.000 0.495 95 C N 1.654 120.923 119.300 -0.053 0.000 2.452 95 C HA 0.888 5.348 4.460 0.001 0.000 0.379 95 C C 0.990 175.967 174.990 -0.022 0.000 1.275 95 C CA 0.741 59.736 59.018 -0.038 0.000 2.056 95 C CB 0.010 27.732 27.740 -0.031 0.000 2.506 95 C HN 1.132 nan 8.230 nan 0.000 0.560 96 T N 4.304 118.849 114.554 -0.015 0.000 2.916 96 T HA 0.573 4.924 4.350 0.001 0.000 0.305 96 T C -0.960 173.747 174.700 0.011 0.000 1.119 96 T CA -0.761 61.336 62.100 -0.005 0.000 1.008 96 T CB 1.315 70.175 68.868 -0.015 0.000 1.129 96 T HN 0.536 nan 8.240 nan 0.000 0.480 97 L N 2.182 123.424 121.223 0.032 0.000 2.343 97 L HA 0.683 5.023 4.340 0.001 0.000 0.275 97 L C -0.558 176.361 176.870 0.081 0.000 1.056 97 L CA -0.279 54.606 54.840 0.075 0.000 0.804 97 L CB 1.121 43.240 42.059 0.100 0.000 1.203 97 L HN 0.768 nan 8.230 nan 0.000 0.440 98 N N 3.493 122.266 118.700 0.122 0.000 2.264 98 N HA 0.664 5.404 4.740 0.001 0.000 0.288 98 N C -1.437 174.188 175.510 0.191 0.000 1.094 98 N CA -0.126 52.959 53.050 0.058 0.000 0.817 98 N CB 2.428 40.923 38.487 0.012 0.000 1.604 98 N HN 0.501 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574