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 1clm_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFALFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLSLMA RKMKEQDSEE ELIEAFKVFD RDGNGLISAA DATA SEQUENCE ELRHVMTNLG EKLTDDEVDE MIREADIDGD GHINYEEFVR MMVS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.911 176.870 0.068 0.000 1.165 4 L CA 0.000 54.886 54.840 0.077 0.000 0.813 4 L CB 0.000 42.096 42.059 0.062 0.000 0.961 5 T N -1.899 112.692 114.554 0.062 0.000 2.849 5 T HA 0.248 4.599 4.350 0.001 0.000 0.284 5 T C 0.768 175.502 174.700 0.057 0.000 1.004 5 T CA -0.358 61.770 62.100 0.047 0.000 1.021 5 T CB 1.667 70.553 68.868 0.030 0.000 1.013 5 T HN 0.227 nan 8.240 nan 0.000 0.527 6 E N 0.636 120.864 120.200 0.046 0.000 2.114 6 E HA -0.266 4.085 4.350 0.001 0.000 0.199 6 E C 2.215 178.839 176.600 0.039 0.000 1.008 6 E CA 1.786 58.214 56.400 0.047 0.000 0.810 6 E CB -0.135 29.584 29.700 0.032 0.000 0.739 6 E HN 0.928 nan 8.360 nan 0.000 0.456 7 E N 1.227 121.439 120.200 0.020 0.000 2.110 7 E HA -0.284 4.066 4.350 0.001 0.000 0.193 7 E C 1.945 178.533 176.600 -0.020 0.000 0.988 7 E CA 1.234 57.635 56.400 0.001 0.000 0.804 7 E CB -0.188 29.507 29.700 -0.008 0.000 0.745 7 E HN 0.379 nan 8.360 nan 0.000 0.458 8 Q N 0.458 120.247 119.800 -0.018 0.000 2.083 8 Q HA -0.040 4.300 4.340 0.001 0.000 0.198 8 Q C 2.441 178.427 176.000 -0.024 0.000 0.969 8 Q CA 1.411 57.157 55.803 -0.094 0.000 0.838 8 Q CB -0.060 28.670 28.738 -0.013 0.000 0.900 8 Q HN 0.386 nan 8.270 nan 0.000 0.436 9 I N 0.729 121.388 120.570 0.149 0.000 2.142 9 I HA -0.306 3.864 4.170 0.001 0.000 0.240 9 I C 2.489 178.749 176.117 0.239 0.000 1.078 9 I CA 0.997 62.478 61.300 0.302 0.000 1.343 9 I CB -0.560 37.586 38.000 0.243 0.000 1.046 9 I HN 0.161 nan 8.210 nan 0.000 0.405 10 A N 0.566 123.450 122.820 0.108 0.000 1.915 10 A HA -0.320 4.000 4.320 0.001 0.000 0.220 10 A C 2.201 179.828 177.584 0.073 0.000 1.198 10 A CA 2.415 54.491 52.037 0.064 0.000 0.647 10 A CB -0.814 18.201 19.000 0.025 0.000 0.825 10 A HN 0.536 nan 8.150 nan 0.000 0.456 11 E N -1.720 118.484 120.200 0.007 0.000 2.152 11 E HA -0.089 4.261 4.350 0.001 0.000 0.192 11 E C 1.659 178.311 176.600 0.087 0.000 0.983 11 E CA 0.954 57.334 56.400 -0.032 0.000 0.818 11 E CB -0.202 29.392 29.700 -0.176 0.000 0.758 11 E HN 0.675 nan 8.360 nan 0.000 0.467 12 F N 1.293 121.413 119.950 0.283 0.000 2.206 12 F HA -0.087 4.440 4.527 0.000 0.000 0.298 12 F C 2.270 178.427 175.800 0.595 0.000 1.090 12 F CA 0.794 59.074 58.000 0.466 0.000 1.323 12 F CB -0.270 39.000 39.000 0.450 0.000 1.028 12 F HN -0.156 nan 8.300 nan 0.000 0.492 13 K N 1.110 121.837 120.400 0.544 0.000 2.063 13 K HA -0.178 4.142 4.320 0.001 0.000 0.208 13 K C 1.908 178.627 176.600 0.199 0.000 1.048 13 K CA 1.479 57.855 56.287 0.149 0.000 0.928 13 K CB -0.542 31.862 32.500 -0.159 0.000 0.713 13 K HN 0.340 nan 8.250 nan 0.000 0.442 14 E N -0.407 119.905 120.200 0.187 0.000 2.118 14 E HA -0.187 4.163 4.350 0.001 0.000 0.195 14 E C 1.863 178.602 176.600 0.232 0.000 0.992 14 E CA 1.225 57.722 56.400 0.161 0.000 0.804 14 E CB -0.110 29.658 29.700 0.114 0.000 0.741 14 E HN 0.358 nan 8.360 nan 0.000 0.458 15 A N 0.867 123.915 122.820 0.381 0.000 1.897 15 A HA -0.147 4.173 4.320 0.001 0.000 0.215 15 A C 1.948 179.820 177.584 0.480 0.000 1.181 15 A CA 0.802 53.140 52.037 0.501 0.000 0.620 15 A CB -0.670 18.784 19.000 0.757 0.000 0.821 15 A HN 0.309 nan 8.150 nan 0.000 0.443 16 F N 1.228 121.220 119.950 0.070 0.000 2.126 16 F HA -0.145 4.383 4.527 0.000 0.000 0.299 16 F C 2.472 178.224 175.800 -0.080 0.000 1.096 16 F CA 1.281 58.995 58.000 -0.478 0.000 1.255 16 F CB -0.316 38.441 39.000 -0.406 0.000 0.997 16 F HN 0.242 nan 8.300 nan 0.000 0.479 17 A N 0.195 123.103 122.820 0.146 0.000 2.024 17 A HA -0.135 4.185 4.320 0.001 0.000 0.220 17 A C 2.175 179.748 177.584 -0.018 0.000 1.164 17 A CA 1.661 53.731 52.037 0.056 0.000 0.643 17 A CB -1.113 17.932 19.000 0.075 0.000 0.806 17 A HN 0.517 nan 8.150 nan 0.000 0.451 18 L N -2.443 118.773 121.223 -0.012 0.000 2.395 18 L HA -0.013 4.328 4.340 0.001 0.000 0.218 18 L C 2.058 178.770 176.870 -0.262 0.000 1.130 18 L CA 0.544 55.304 54.840 -0.132 0.000 0.826 18 L CB -0.294 41.671 42.059 -0.156 0.000 0.941 18 L HN 0.381 nan 8.230 nan 0.000 0.451 19 F N -0.494 119.346 119.950 -0.183 0.000 2.262 19 F HA -0.035 4.492 4.527 0.001 0.000 0.292 19 F C 1.343 176.968 175.800 -0.290 0.000 1.081 19 F CA 0.260 58.126 58.000 -0.223 0.000 1.355 19 F CB -0.007 38.820 39.000 -0.289 0.000 1.069 19 F HN -0.056 nan 8.300 nan 0.000 0.506 20 D N 0.845 121.096 120.400 -0.249 0.000 2.498 20 D HA 0.025 4.665 4.640 0.001 0.000 0.229 20 D C 1.124 177.367 176.300 -0.095 0.000 1.188 20 D CA 0.254 54.120 54.000 -0.223 0.000 1.028 20 D CB 0.371 40.987 40.800 -0.306 0.000 1.087 20 D HN -0.102 nan 8.370 nan 0.000 0.510 21 K N 1.085 121.444 120.400 -0.069 0.000 2.057 21 K HA -0.121 4.199 4.320 0.001 0.000 0.207 21 K C 1.192 177.775 176.600 -0.029 0.000 1.049 21 K CA 1.423 57.681 56.287 -0.049 0.000 0.931 21 K CB 0.111 32.586 32.500 -0.043 0.000 0.714 21 K HN 0.442 nan 8.250 nan 0.000 0.440 22 D N -1.933 118.456 120.400 -0.019 0.000 2.328 22 D HA 0.102 4.742 4.640 0.001 0.000 0.221 22 D C 0.913 177.215 176.300 0.003 0.000 1.072 22 D CA 0.633 54.629 54.000 -0.007 0.000 0.850 22 D CB 0.071 40.869 40.800 -0.002 0.000 0.922 22 D HN 0.211 nan 8.370 nan 0.000 0.516 23 G N 1.902 110.707 108.800 0.009 0.000 2.162 23 G HA2 -0.342 3.619 3.960 0.001 0.000 0.260 23 G HA3 -0.342 3.619 3.960 0.001 0.000 0.260 23 G C 0.671 175.597 174.900 0.043 0.000 0.976 23 G CA 0.509 45.625 45.100 0.027 0.000 0.655 23 G HN 0.554 nan 8.290 nan 0.000 0.533 24 D N 0.513 120.941 120.400 0.047 0.000 2.363 24 D HA 0.272 4.912 4.640 0.001 0.000 0.226 24 D C 1.789 178.142 176.300 0.089 0.000 1.020 24 D CA 0.887 54.920 54.000 0.055 0.000 0.892 24 D CB -0.694 40.132 40.800 0.043 0.000 0.900 24 D HN 1.651 nan 8.370 nan 0.000 0.531 25 G N 0.235 109.132 108.800 0.162 0.000 2.157 25 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 25 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 25 G C 0.334 175.440 174.900 0.343 0.000 0.979 25 G CA 0.599 45.838 45.100 0.233 0.000 0.650 25 G HN 0.907 nan 8.290 nan 0.000 0.529 26 T N -1.772 112.941 114.554 0.266 0.000 2.900 26 T HA 0.748 5.099 4.350 0.001 0.000 0.303 26 T C -0.553 174.179 174.700 0.054 0.000 1.142 26 T CA -0.832 61.397 62.100 0.215 0.000 1.007 26 T CB 2.522 71.462 68.868 0.119 0.000 1.156 26 T HN 0.647 nan 8.240 nan 0.000 0.490 27 I N 1.851 122.423 120.570 0.003 0.000 2.404 27 I HA 0.509 4.679 4.170 0.001 0.000 0.293 27 I C 0.422 176.538 176.117 -0.001 0.000 0.992 27 I CA -0.611 60.646 61.300 -0.071 0.000 1.149 27 I CB 2.212 40.115 38.000 -0.161 0.000 1.315 27 I HN 0.696 nan 8.210 nan 0.000 0.446 28 T N 1.903 116.460 114.554 0.006 0.000 2.927 28 T HA 0.198 4.549 4.350 0.001 0.000 0.286 28 T C 1.285 175.998 174.700 0.022 0.000 1.040 28 T CA -0.231 61.880 62.100 0.017 0.000 1.010 28 T CB 1.671 70.548 68.868 0.014 0.000 1.177 28 T HN 0.810 nan 8.240 nan 0.000 0.546 29 T N -0.179 114.388 114.554 0.022 0.000 2.788 29 T HA -0.090 4.260 4.350 0.001 0.000 0.268 29 T C 1.802 176.519 174.700 0.027 0.000 1.044 29 T CA 1.066 63.181 62.100 0.025 0.000 1.139 29 T CB -0.178 68.702 68.868 0.020 0.000 0.867 29 T HN 0.309 nan 8.240 nan 0.000 0.454 30 K N 1.266 121.678 120.400 0.021 0.000 2.097 30 K HA 0.022 4.342 4.320 0.001 0.000 0.206 30 K C 2.439 179.050 176.600 0.019 0.000 1.049 30 K CA 1.332 57.629 56.287 0.017 0.000 0.933 30 K CB -0.233 32.274 32.500 0.011 0.000 0.717 30 K HN 0.599 nan 8.250 nan 0.000 0.442 31 E N -0.279 119.934 120.200 0.021 0.000 2.047 31 E HA -0.171 4.179 4.350 0.001 0.000 0.191 31 E C 1.847 178.486 176.600 0.066 0.000 0.987 31 E CA 0.930 57.344 56.400 0.023 0.000 0.799 31 E CB -0.143 29.563 29.700 0.010 0.000 0.752 31 E HN 0.079 nan 8.360 nan 0.000 0.449 32 L N 0.982 122.269 121.223 0.105 0.000 2.013 32 L HA -0.156 4.184 4.340 0.001 0.000 0.212 32 L C 2.203 179.140 176.870 0.111 0.000 1.073 32 L CA 2.309 57.249 54.840 0.168 0.000 0.753 32 L CB -0.941 41.190 42.059 0.120 0.000 0.890 32 L HN 0.148 nan 8.230 nan 0.000 0.432 33 G N -2.133 106.705 108.800 0.062 0.000 2.446 33 G HA2 -0.301 3.659 3.960 0.001 0.000 0.217 33 G HA3 -0.301 3.659 3.960 0.001 0.000 0.217 33 G C 1.454 176.367 174.900 0.022 0.000 1.168 33 G CA 1.314 46.437 45.100 0.038 0.000 0.771 33 G HN 0.443 nan 8.290 nan 0.000 0.551 34 T N 0.833 115.392 114.554 0.009 0.000 2.759 34 T HA -0.123 4.228 4.350 0.001 0.000 0.269 34 T C 2.535 177.216 174.700 -0.032 0.000 1.042 34 T CA 1.309 63.401 62.100 -0.013 0.000 1.140 34 T CB -0.263 68.591 68.868 -0.023 0.000 0.864 34 T HN 0.090 nan 8.240 nan 0.000 0.455 35 V N 1.761 121.650 119.914 -0.042 0.000 2.270 35 V HA -0.160 3.960 4.120 0.001 0.000 0.245 35 V C 2.625 178.699 176.094 -0.034 0.000 1.043 35 V CA 1.360 63.601 62.300 -0.098 0.000 1.014 35 V CB -0.595 31.093 31.823 -0.225 0.000 0.645 35 V HN 0.422 nan 8.190 nan 0.000 0.447 36 M N -0.214 119.400 119.600 0.024 0.000 2.108 36 M HA -0.173 4.307 4.480 0.001 0.000 0.261 36 M C 2.305 178.611 176.300 0.010 0.000 1.066 36 M CA 1.751 57.070 55.300 0.032 0.000 1.107 36 M CB -1.315 31.314 32.600 0.048 0.000 1.356 36 M HN 0.300 nan 8.290 nan 0.000 0.406 37 R N 0.332 120.834 120.500 0.003 0.000 2.096 37 R HA -0.092 4.248 4.340 0.001 0.000 0.235 37 R C 2.385 178.679 176.300 -0.011 0.000 1.127 37 R CA 1.792 57.891 56.100 -0.003 0.000 0.968 37 R CB -0.436 29.862 30.300 -0.004 0.000 0.861 37 R HN 0.524 nan 8.270 nan 0.000 0.440 38 S N 0.647 116.333 115.700 -0.024 0.000 2.453 38 S HA -0.006 4.465 4.470 0.001 0.000 0.231 38 S C 1.655 176.241 174.600 -0.024 0.000 1.005 38 S CA 0.653 58.835 58.200 -0.030 0.000 0.949 38 S CB -0.092 63.080 63.200 -0.047 0.000 0.774 38 S HN 0.231 nan 8.310 nan 0.000 0.510 39 L N 1.399 122.612 121.223 -0.017 0.000 2.653 39 L HA 0.349 4.689 4.340 0.001 0.000 0.232 39 L C 1.539 178.410 176.870 0.001 0.000 1.169 39 L CA 0.189 55.025 54.840 -0.007 0.000 0.951 39 L CB -0.850 41.209 42.059 0.001 0.000 1.181 39 L HN 0.553 nan 8.230 nan 0.000 0.460 40 G N 0.489 109.288 108.800 -0.001 0.000 2.160 40 G HA2 -0.238 3.722 3.960 0.001 0.000 0.251 40 G HA3 -0.238 3.722 3.960 0.001 0.000 0.251 40 G C 0.057 174.960 174.900 0.006 0.000 1.008 40 G CA -0.078 45.023 45.100 0.002 0.000 0.724 40 G HN 0.519 nan 8.290 nan 0.000 0.514 41 Q N -0.539 119.266 119.800 0.009 0.000 2.340 41 Q HA 0.577 4.918 4.340 0.001 0.000 0.268 41 Q C -1.067 174.941 176.000 0.012 0.000 1.031 41 Q CA -0.883 54.927 55.803 0.013 0.000 0.804 41 Q CB 1.489 30.239 28.738 0.019 0.000 1.286 41 Q HN 0.222 nan 8.270 nan 0.000 0.448 42 N N 2.822 121.528 118.700 0.011 0.000 2.800 42 N HA 0.312 5.052 4.740 0.001 0.000 0.240 42 N C -2.578 172.939 175.510 0.012 0.000 1.096 42 N CA -1.145 51.912 53.050 0.011 0.000 0.877 42 N CB 0.839 39.330 38.487 0.007 0.000 1.138 42 N HN 0.356 nan 8.380 nan 0.000 0.509 43 P HA 0.159 nan 4.420 nan 0.000 0.274 43 P C 0.035 177.344 177.300 0.014 0.000 1.237 43 P CA -0.514 62.596 63.100 0.017 0.000 0.793 43 P CB 0.482 32.196 31.700 0.023 0.000 0.977 44 T N -2.170 112.391 114.554 0.012 0.000 2.899 44 T HA 0.148 4.498 4.350 0.001 0.000 0.284 44 T C 1.110 175.817 174.700 0.012 0.000 1.004 44 T CA -0.625 61.481 62.100 0.010 0.000 1.043 44 T CB 0.770 69.643 68.868 0.008 0.000 1.013 44 T HN 0.317 nan 8.240 nan 0.000 0.518 45 E N 0.857 121.063 120.200 0.011 0.000 2.187 45 E HA -0.225 4.126 4.350 0.001 0.000 0.199 45 E C 2.269 178.875 176.600 0.010 0.000 1.004 45 E CA 1.554 57.961 56.400 0.011 0.000 0.813 45 E CB -0.620 29.085 29.700 0.009 0.000 0.736 45 E HN 0.838 nan 8.360 nan 0.000 0.468 46 A N 1.313 124.139 122.820 0.009 0.000 1.858 46 A HA -0.223 4.098 4.320 0.001 0.000 0.216 46 A C 1.940 179.530 177.584 0.009 0.000 1.190 46 A CA 1.897 53.939 52.037 0.008 0.000 0.617 46 A CB -0.411 18.592 19.000 0.006 0.000 0.827 46 A HN 0.203 nan 8.150 nan 0.000 0.443 47 E N -0.022 120.184 120.200 0.010 0.000 2.358 47 E HA 0.001 4.351 4.350 0.001 0.000 0.195 47 E C 1.511 178.119 176.600 0.014 0.000 1.010 47 E CA 0.232 56.639 56.400 0.011 0.000 0.856 47 E CB -0.268 29.439 29.700 0.012 0.000 0.795 47 E HN 0.351 nan 8.360 nan 0.000 0.504 48 L N 0.879 122.113 121.223 0.017 0.000 2.042 48 L HA -0.185 4.156 4.340 0.001 0.000 0.210 48 L C 2.357 179.237 176.870 0.016 0.000 1.076 48 L CA 1.730 56.583 54.840 0.021 0.000 0.749 48 L CB -1.052 41.020 42.059 0.023 0.000 0.893 48 L HN 0.168 nan 8.230 nan 0.000 0.432 49 Q N -0.307 119.501 119.800 0.013 0.000 2.119 49 Q HA -0.164 4.176 4.340 0.001 0.000 0.201 49 Q C 1.810 177.814 176.000 0.007 0.000 0.972 49 Q CA 1.568 57.377 55.803 0.010 0.000 0.847 49 Q CB -0.135 28.608 28.738 0.008 0.000 0.903 49 Q HN 0.454 nan 8.270 nan 0.000 0.433 50 D N -0.762 119.642 120.400 0.006 0.000 2.144 50 D HA -0.134 4.506 4.640 0.001 0.000 0.200 50 D C 1.813 178.113 176.300 0.001 0.000 0.978 50 D CA 1.137 55.139 54.000 0.003 0.000 0.833 50 D CB -0.156 40.645 40.800 0.003 0.000 0.961 50 D HN 0.372 nan 8.370 nan 0.000 0.470 51 M N 0.143 119.746 119.600 0.004 0.000 2.086 51 M HA -0.131 4.349 4.480 0.001 0.000 0.261 51 M C 2.088 178.387 176.300 -0.003 0.000 1.067 51 M CA 1.012 56.313 55.300 0.001 0.000 1.116 51 M CB -0.077 32.529 32.600 0.010 0.000 1.348 51 M HN -0.003 nan 8.290 nan 0.000 0.407 52 I N 0.564 121.136 120.570 0.003 0.000 2.252 52 I HA -0.257 3.914 4.170 0.001 0.000 0.245 52 I C 1.757 177.875 176.117 0.000 0.000 1.102 52 I CA 1.680 62.981 61.300 0.003 0.000 1.385 52 I CB -1.592 36.414 38.000 0.010 0.000 1.064 52 I HN 0.443 nan 8.210 nan 0.000 0.414 53 N N 0.924 119.624 118.700 -0.000 0.000 2.149 53 N HA -0.249 4.491 4.740 0.001 0.000 0.188 53 N C 1.818 177.323 175.510 -0.008 0.000 1.019 53 N CA 1.266 54.315 53.050 -0.002 0.000 0.857 53 N CB -0.156 38.330 38.487 -0.002 0.000 0.997 53 N HN 0.536 nan 8.380 nan 0.000 0.426 54 E N 1.010 121.203 120.200 -0.012 0.000 2.160 54 E HA -0.168 4.182 4.350 0.001 0.000 0.195 54 E C 1.376 177.960 176.600 -0.026 0.000 0.991 54 E CA 1.334 57.722 56.400 -0.020 0.000 0.810 54 E CB 0.060 29.747 29.700 -0.022 0.000 0.742 54 E HN 0.200 nan 8.360 nan 0.000 0.466 55 V N 0.762 120.662 119.914 -0.023 0.000 3.523 55 V HA -0.013 4.107 4.120 0.001 0.000 0.255 55 V C 0.570 176.657 176.094 -0.012 0.000 1.226 55 V CA 0.485 62.769 62.300 -0.027 0.000 1.092 55 V CB 0.288 32.095 31.823 -0.027 0.000 0.817 55 V HN 0.141 nan 8.190 nan 0.000 0.458 56 D N 1.422 121.820 120.400 -0.002 0.000 2.455 56 D HA 0.309 4.950 4.640 0.001 0.000 0.234 56 D C 1.236 177.535 176.300 -0.001 0.000 1.224 56 D CA 0.618 54.621 54.000 0.006 0.000 0.999 56 D CB 1.101 41.908 40.800 0.011 0.000 1.072 56 D HN 0.243 nan 8.370 nan 0.000 0.514 57 A N 3.632 126.449 122.820 -0.005 0.000 1.930 57 A HA -0.159 4.162 4.320 0.001 0.000 0.217 57 A C 1.684 179.265 177.584 -0.005 0.000 1.175 57 A CA 1.352 53.383 52.037 -0.009 0.000 0.627 57 A CB -0.181 18.808 19.000 -0.017 0.000 0.815 57 A HN 0.604 nan 8.150 nan 0.000 0.443 58 D N -2.028 118.373 120.400 0.001 0.000 2.349 58 D HA 0.243 4.883 4.640 0.001 0.000 0.224 58 D C 1.225 177.528 176.300 0.005 0.000 1.029 58 D CA 0.935 54.937 54.000 0.003 0.000 0.879 58 D CB -0.641 40.162 40.800 0.006 0.000 0.906 58 D HN 0.740 nan 8.370 nan 0.000 0.528 59 G N 1.897 110.700 108.800 0.006 0.000 2.184 59 G HA2 -0.426 3.535 3.960 0.001 0.000 0.264 59 G HA3 -0.426 3.535 3.960 0.001 0.000 0.264 59 G C 0.954 175.860 174.900 0.010 0.000 0.975 59 G CA 0.552 45.656 45.100 0.006 0.000 0.642 59 G HN 0.588 nan 8.290 nan 0.000 0.536 60 N N 1.178 119.886 118.700 0.014 0.000 2.635 60 N HA 0.250 4.990 4.740 0.001 0.000 0.191 60 N C 1.789 177.310 175.510 0.019 0.000 1.155 60 N CA 1.580 54.640 53.050 0.016 0.000 0.927 60 N CB -0.708 37.791 38.487 0.020 0.000 0.976 60 N HN 1.822 nan 8.380 nan 0.000 0.448 61 G N -1.209 107.602 108.800 0.018 0.000 2.176 61 G HA2 -0.279 3.682 3.960 0.001 0.000 0.253 61 G HA3 -0.279 3.682 3.960 0.001 0.000 0.253 61 G C 0.140 175.054 174.900 0.024 0.000 0.979 61 G CA 0.879 45.989 45.100 0.018 0.000 0.641 61 G HN 0.952 nan 8.290 nan 0.000 0.530 62 T N -2.143 112.430 114.554 0.032 0.000 2.887 62 T HA 0.717 5.068 4.350 0.001 0.000 0.292 62 T C -0.467 174.268 174.700 0.058 0.000 1.087 62 T CA -0.311 61.815 62.100 0.043 0.000 1.009 62 T CB 2.531 71.429 68.868 0.050 0.000 1.203 62 T HN 1.560 nan 8.240 nan 0.000 0.518 63 I N 1.542 122.160 120.570 0.079 0.000 2.339 63 I HA 0.628 4.799 4.170 0.001 0.000 0.290 63 I C -0.819 175.442 176.117 0.239 0.000 0.994 63 I CA -0.377 60.999 61.300 0.127 0.000 1.191 63 I CB 0.893 38.959 38.000 0.109 0.000 1.343 63 I HN 0.855 nan 8.210 nan 0.000 0.458 64 D N 5.087 125.622 120.400 0.225 0.000 2.569 64 D HA 0.190 4.830 4.640 0.001 0.000 0.266 64 D C 0.657 177.061 176.300 0.173 0.000 1.164 64 D CA -0.444 53.703 54.000 0.245 0.000 1.071 64 D CB 0.180 41.045 40.800 0.110 0.000 1.183 64 D HN 0.438 nan 8.370 nan 0.000 0.613 65 F N 0.425 120.132 119.950 -0.406 0.000 2.102 65 F HA 0.064 4.592 4.527 0.001 0.000 0.298 65 F C -1.076 174.631 175.800 -0.156 0.000 1.105 65 F CA 0.752 58.385 58.000 -0.611 0.000 1.239 65 F CB -1.393 37.129 39.000 -0.797 0.000 0.991 65 F HN 0.250 nan 8.300 nan 0.000 0.474 66 P HA -0.199 nan 4.420 nan 0.000 0.216 66 P C 1.186 178.377 177.300 -0.183 0.000 1.150 66 P CA 2.235 65.204 63.100 -0.218 0.000 0.843 66 P CB -0.082 31.567 31.700 -0.085 0.000 0.787 67 E N -2.213 117.944 120.200 -0.071 0.000 2.158 67 E HA -0.113 4.238 4.350 0.001 0.000 0.191 67 E C 1.713 178.302 176.600 -0.018 0.000 0.982 67 E CA 0.487 56.867 56.400 -0.034 0.000 0.823 67 E CB -0.534 29.179 29.700 0.023 0.000 0.766 67 E HN 0.224 nan 8.360 nan 0.000 0.468 68 F N 1.121 120.977 119.950 -0.156 0.000 2.234 68 F HA -0.081 4.446 4.527 0.001 0.000 0.299 68 F C 1.807 177.389 175.800 -0.363 0.000 1.087 68 F CA 0.932 58.840 58.000 -0.154 0.000 1.340 68 F CB 0.082 39.143 39.000 0.102 0.000 1.031 68 F HN -0.060 nan 8.300 nan 0.000 0.500 69 L N -0.764 120.226 121.223 -0.387 0.000 2.027 69 L HA -0.216 4.124 4.340 0.001 0.000 0.206 69 L C 2.552 179.106 176.870 -0.526 0.000 1.074 69 L CA 1.486 55.931 54.840 -0.659 0.000 0.745 69 L CB -0.613 41.027 42.059 -0.698 0.000 0.898 69 L HN 0.077 nan 8.230 nan 0.000 0.433 70 S N 0.113 115.610 115.700 -0.339 0.000 2.359 70 S HA -0.240 4.231 4.470 0.001 0.000 0.224 70 S C 1.747 176.194 174.600 -0.254 0.000 1.035 70 S CA 1.678 59.730 58.200 -0.248 0.000 1.018 70 S CB -0.529 62.572 63.200 -0.165 0.000 0.876 70 S HN 0.329 nan 8.310 nan 0.000 0.448 71 L N 1.688 122.749 121.223 -0.270 0.000 1.971 71 L HA -0.121 4.219 4.340 0.001 0.000 0.215 71 L C 2.159 178.825 176.870 -0.340 0.000 1.072 71 L CA 1.958 56.636 54.840 -0.270 0.000 0.758 71 L CB -0.735 41.154 42.059 -0.284 0.000 0.889 71 L HN 0.163 nan 8.230 nan 0.000 0.433 72 M N -0.122 119.155 119.600 -0.538 0.000 2.080 72 M HA -0.160 4.321 4.480 0.001 0.000 0.260 72 M C 2.465 178.568 176.300 -0.328 0.000 1.068 72 M CA 1.984 56.966 55.300 -0.530 0.000 1.109 72 M CB -1.974 30.084 32.600 -0.904 0.000 1.342 72 M HN 0.524 nan 8.290 nan 0.000 0.405 73 A N 0.115 122.712 122.820 -0.373 0.000 1.877 73 A HA -0.185 4.136 4.320 0.001 0.000 0.216 73 A C 2.345 179.864 177.584 -0.107 0.000 1.186 73 A CA 1.762 53.692 52.037 -0.179 0.000 0.620 73 A CB -0.634 18.253 19.000 -0.189 0.000 0.822 73 A HN 0.484 nan 8.150 nan 0.000 0.443 74 R N -0.865 119.557 120.500 -0.129 0.000 2.096 74 R HA -0.133 4.207 4.340 0.001 0.000 0.235 74 R C 2.254 178.513 176.300 -0.069 0.000 1.127 74 R CA 1.595 57.643 56.100 -0.087 0.000 0.968 74 R CB -0.210 30.035 30.300 -0.091 0.000 0.861 74 R HN 0.390 nan 8.270 nan 0.000 0.440 75 K N 1.413 121.759 120.400 -0.090 0.000 2.097 75 K HA -0.088 4.233 4.320 0.001 0.000 0.205 75 K C 2.112 178.696 176.600 -0.026 0.000 1.050 75 K CA 1.489 57.738 56.287 -0.063 0.000 0.938 75 K CB -0.087 32.360 32.500 -0.088 0.000 0.718 75 K HN 0.216 nan 8.250 nan 0.000 0.442 76 M N -0.952 118.640 119.600 -0.013 0.000 2.175 76 M HA -0.061 4.420 4.480 0.001 0.000 0.264 76 M C 2.103 178.416 176.300 0.021 0.000 1.063 76 M CA 1.689 57.004 55.300 0.026 0.000 1.119 76 M CB -0.497 32.146 32.600 0.072 0.000 1.377 76 M HN -0.063 nan 8.290 nan 0.000 0.415 77 K N 0.938 121.344 120.400 0.009 0.000 2.032 77 K HA -0.189 4.132 4.320 0.001 0.000 0.209 77 K C 1.777 178.383 176.600 0.011 0.000 1.048 77 K CA 2.225 58.519 56.287 0.010 0.000 0.927 77 K CB -0.038 32.463 32.500 0.002 0.000 0.712 77 K HN 0.449 nan 8.250 nan 0.000 0.441 78 E N 0.331 120.532 120.200 0.003 0.000 2.085 78 E HA -0.233 4.117 4.350 0.001 0.000 0.194 78 E C 2.080 178.693 176.600 0.022 0.000 0.994 78 E CA 1.380 57.785 56.400 0.009 0.000 0.801 78 E CB 0.007 29.707 29.700 -0.000 0.000 0.743 78 E HN 0.336 nan 8.360 nan 0.000 0.453 79 Q N 0.534 120.348 119.800 0.022 0.000 2.224 79 Q HA -0.206 4.134 4.340 0.001 0.000 0.203 79 Q C 1.086 177.110 176.000 0.040 0.000 0.970 79 Q CA 1.222 57.044 55.803 0.032 0.000 0.865 79 Q CB 0.137 28.893 28.738 0.029 0.000 0.922 79 Q HN 0.299 nan 8.270 nan 0.000 0.445 80 D N -0.130 120.293 120.400 0.038 0.000 2.084 80 D HA -0.100 4.540 4.640 0.001 0.000 0.196 80 D C 2.017 178.349 176.300 0.053 0.000 0.985 80 D CA 1.392 55.418 54.000 0.043 0.000 0.826 80 D CB -0.201 40.622 40.800 0.038 0.000 0.978 80 D HN 0.152 nan 8.370 nan 0.000 0.456 81 S N 0.998 116.727 115.700 0.048 0.000 2.380 81 S HA -0.206 4.264 4.470 0.001 0.000 0.229 81 S C 1.798 176.448 174.600 0.084 0.000 1.043 81 S CA 1.078 59.312 58.200 0.057 0.000 1.038 81 S CB -0.242 62.981 63.200 0.038 0.000 0.872 81 S HN 0.326 nan 8.310 nan 0.000 0.456 82 E N 0.783 121.034 120.200 0.084 0.000 2.051 82 E HA -0.170 4.181 4.350 0.001 0.000 0.192 82 E C 2.200 178.873 176.600 0.120 0.000 0.991 82 E CA 1.070 57.541 56.400 0.119 0.000 0.799 82 E CB -0.177 29.582 29.700 0.098 0.000 0.748 82 E HN 0.622 nan 8.360 nan 0.000 0.449 83 E N 0.604 120.854 120.200 0.084 0.000 2.085 83 E HA -0.214 4.136 4.350 0.001 0.000 0.194 83 E C 2.036 178.695 176.600 0.098 0.000 0.994 83 E CA 1.097 57.540 56.400 0.072 0.000 0.801 83 E CB -0.067 29.666 29.700 0.054 0.000 0.743 83 E HN 0.305 nan 8.360 nan 0.000 0.453 84 E N 0.584 120.850 120.200 0.109 0.000 2.077 84 E HA -0.174 4.176 4.350 0.001 0.000 0.193 84 E C 2.163 178.887 176.600 0.206 0.000 0.989 84 E CA 0.840 57.319 56.400 0.133 0.000 0.800 84 E CB -0.047 29.718 29.700 0.108 0.000 0.746 84 E HN 0.236 nan 8.360 nan 0.000 0.452 85 L N 0.519 121.893 121.223 0.252 0.000 2.156 85 L HA -0.116 4.224 4.340 0.001 0.000 0.208 85 L C 2.353 179.526 176.870 0.505 0.000 1.095 85 L CA 0.619 55.710 54.840 0.417 0.000 0.770 85 L CB -0.192 42.093 42.059 0.378 0.000 0.914 85 L HN 0.165 nan 8.230 nan 0.000 0.439 86 I N -0.321 120.427 120.570 0.297 0.000 2.202 86 I HA -0.256 3.914 4.170 0.001 0.000 0.242 86 I C 2.420 178.626 176.117 0.149 0.000 1.091 86 I CA 1.240 62.605 61.300 0.108 0.000 1.368 86 I CB -0.227 37.737 38.000 -0.059 0.000 1.058 86 I HN 0.271 nan 8.210 nan 0.000 0.410 87 E N 1.053 121.339 120.200 0.142 0.000 2.038 87 E HA -0.269 4.082 4.350 0.001 0.000 0.195 87 E C 2.348 179.046 176.600 0.163 0.000 1.000 87 E CA 1.528 58.002 56.400 0.122 0.000 0.803 87 E CB -0.256 29.504 29.700 0.101 0.000 0.750 87 E HN 0.513 nan 8.360 nan 0.000 0.448 88 A N 0.942 123.912 122.820 0.250 0.000 1.908 88 A HA -0.221 4.100 4.320 0.001 0.000 0.218 88 A C 2.009 179.769 177.584 0.294 0.000 1.181 88 A CA 1.387 53.627 52.037 0.340 0.000 0.627 88 A CB -0.822 18.482 19.000 0.507 0.000 0.818 88 A HN 0.366 nan 8.150 nan 0.000 0.445 89 F N 0.249 120.148 119.950 -0.084 0.000 2.216 89 F HA -0.100 4.427 4.527 0.001 0.000 0.300 89 F C 2.063 177.802 175.800 -0.103 0.000 1.085 89 F CA 2.102 59.832 58.000 -0.450 0.000 1.326 89 F CB -0.053 38.735 39.000 -0.353 0.000 1.027 89 F HN 0.166 nan 8.300 nan 0.000 0.497 90 K N -0.093 120.349 120.400 0.070 0.000 2.228 90 K HA -0.051 4.269 4.320 0.001 0.000 0.202 90 K C 2.106 178.670 176.600 -0.060 0.000 1.051 90 K CA 1.032 57.324 56.287 0.008 0.000 0.960 90 K CB -0.132 32.406 32.500 0.063 0.000 0.743 90 K HN 0.320 nan 8.250 nan 0.000 0.458 91 V N -1.085 118.804 119.914 -0.043 0.000 2.548 91 V HA -0.124 3.997 4.120 0.001 0.000 0.249 91 V C 1.693 177.661 176.094 -0.211 0.000 1.055 91 V CA 1.335 63.564 62.300 -0.118 0.000 1.065 91 V CB -0.651 31.086 31.823 -0.143 0.000 0.681 91 V HN 0.111 nan 8.190 nan 0.000 0.462 92 F N 1.351 121.173 119.950 -0.213 0.000 2.206 92 F HA 0.121 4.646 4.527 -0.003 0.000 0.298 92 F C 1.509 177.130 175.800 -0.299 0.000 1.090 92 F CA 1.618 59.473 58.000 -0.242 0.000 1.323 92 F CB -0.308 38.501 39.000 -0.319 0.000 1.028 92 F HN 0.272 nan 8.300 nan 0.000 0.492 93 D N 0.354 120.599 120.400 -0.259 0.000 2.558 93 D HA 0.075 4.715 4.640 0.001 0.000 0.221 93 D C 1.339 177.561 176.300 -0.130 0.000 1.143 93 D CA 0.034 53.883 54.000 -0.252 0.000 1.010 93 D CB 0.089 40.643 40.800 -0.410 0.000 1.068 93 D HN 0.057 nan 8.370 nan 0.000 0.511 94 R N 1.316 121.756 120.500 -0.100 0.000 2.117 94 R HA -0.160 4.180 4.340 0.001 0.000 0.243 94 R C 0.839 177.096 176.300 -0.072 0.000 1.143 94 R CA 1.589 57.633 56.100 -0.094 0.000 0.968 94 R CB -0.233 29.992 30.300 -0.126 0.000 0.863 94 R HN 0.467 nan 8.270 nan 0.000 0.444 95 D N -0.881 119.486 120.400 -0.055 0.000 2.325 95 D HA 0.051 4.691 4.640 0.001 0.000 0.225 95 D C 0.980 177.268 176.300 -0.019 0.000 1.096 95 D CA 0.509 54.489 54.000 -0.034 0.000 0.844 95 D CB -0.051 40.736 40.800 -0.022 0.000 0.925 95 D HN 0.262 nan 8.370 nan 0.000 0.513 96 G N 2.136 110.924 108.800 -0.020 0.000 2.296 96 G HA2 -0.407 3.553 3.960 0.001 0.000 0.282 96 G HA3 -0.407 3.553 3.960 0.001 0.000 0.282 96 G C 0.789 175.705 174.900 0.026 0.000 1.014 96 G CA 0.651 45.754 45.100 0.006 0.000 0.812 96 G HN 0.609 nan 8.290 nan 0.000 0.508 97 N N 0.188 118.905 118.700 0.029 0.000 2.383 97 N HA 0.290 5.030 4.740 0.001 0.000 0.192 97 N C 1.695 177.251 175.510 0.077 0.000 1.141 97 N CA 0.841 53.914 53.050 0.039 0.000 0.851 97 N CB -0.304 38.197 38.487 0.023 0.000 0.976 97 N HN 1.521 nan 8.380 nan 0.000 0.465 98 G N -0.044 108.846 108.800 0.150 0.000 2.184 98 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 98 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 98 G C -0.350 174.766 174.900 0.359 0.000 0.975 98 G CA 0.564 45.822 45.100 0.263 0.000 0.642 98 G HN 0.386 nan 8.290 nan 0.000 0.536 99 L N 0.776 122.131 121.223 0.219 0.000 2.381 99 L HA 0.567 4.908 4.340 0.001 0.000 0.274 99 L C 0.406 177.358 176.870 0.137 0.000 0.988 99 L CA -1.138 53.833 54.840 0.217 0.000 0.824 99 L CB 1.972 44.088 42.059 0.095 0.000 1.263 99 L HN 0.013 nan 8.230 nan 0.000 0.410 100 I N 2.654 123.275 120.570 0.085 0.000 2.436 100 I HA 0.108 4.279 4.170 0.001 0.000 0.289 100 I C 0.773 176.938 176.117 0.080 0.000 1.083 100 I CA 0.246 61.547 61.300 0.001 0.000 1.372 100 I CB 0.883 38.816 38.000 -0.111 0.000 1.408 100 I HN 0.692 nan 8.210 nan 0.000 0.516 101 S N 4.857 120.581 115.700 0.040 0.000 2.745 101 S HA 0.593 5.064 4.470 0.001 0.000 0.292 101 S C 1.072 175.614 174.600 -0.096 0.000 1.133 101 S CA -0.286 57.831 58.200 -0.138 0.000 0.998 101 S CB 1.792 64.937 63.200 -0.090 0.000 1.087 101 S HN 0.646 nan 8.310 nan 0.000 0.551 102 A N 0.846 123.582 122.820 -0.141 0.000 1.902 102 A HA 0.150 4.470 4.320 0.001 0.000 0.217 102 A C 2.353 179.931 177.584 -0.009 0.000 1.181 102 A CA 1.862 53.864 52.037 -0.058 0.000 0.623 102 A CB -1.741 17.221 19.000 -0.063 0.000 0.818 102 A HN 1.322 nan 8.150 nan 0.000 0.443 103 A N -0.191 122.621 122.820 -0.012 0.000 1.908 103 A HA -0.210 4.111 4.320 0.001 0.000 0.218 103 A C 1.924 179.540 177.584 0.053 0.000 1.181 103 A CA 1.794 53.844 52.037 0.020 0.000 0.627 103 A CB -0.560 18.443 19.000 0.005 0.000 0.818 103 A HN 0.652 nan 8.150 nan 0.000 0.445 104 E N -0.916 119.307 120.200 0.039 0.000 2.077 104 E HA -0.169 4.182 4.350 0.001 0.000 0.193 104 E C 1.939 178.626 176.600 0.144 0.000 0.989 104 E CA 1.177 57.616 56.400 0.065 0.000 0.800 104 E CB -0.231 29.490 29.700 0.035 0.000 0.746 104 E HN 0.502 nan 8.360 nan 0.000 0.452 105 L N 1.157 122.473 121.223 0.155 0.000 2.093 105 L HA -0.128 4.213 4.340 0.001 0.000 0.208 105 L C 2.253 179.226 176.870 0.173 0.000 1.085 105 L CA 1.668 56.650 54.840 0.237 0.000 0.755 105 L CB -0.202 41.947 42.059 0.149 0.000 0.904 105 L HN -0.084 nan 8.230 nan 0.000 0.435 106 R N -1.723 118.845 120.500 0.113 0.000 2.073 106 R HA -0.183 4.157 4.340 0.001 0.000 0.229 106 R C 2.511 178.851 176.300 0.066 0.000 1.120 106 R CA 1.237 57.383 56.100 0.077 0.000 0.967 106 R CB -0.454 29.879 30.300 0.055 0.000 0.862 106 R HN 0.576 nan 8.270 nan 0.000 0.436 107 H N 0.248 119.323 119.070 0.009 0.000 2.321 107 H HA -0.121 4.437 4.556 0.003 0.000 0.300 107 H C 1.950 177.257 175.328 -0.035 0.000 1.087 107 H CA 2.012 58.051 56.048 -0.015 0.000 1.319 107 H CB -0.144 29.604 29.762 -0.023 0.000 1.379 107 H HN 0.200 nan 8.280 nan 0.000 0.501 108 V N 0.585 120.536 119.914 0.061 0.000 2.626 108 V HA -0.169 3.951 4.120 0.001 0.000 0.252 108 V C 2.274 178.313 176.094 -0.092 0.000 1.067 108 V CA 1.392 63.633 62.300 -0.099 0.000 1.081 108 V CB -0.471 31.150 31.823 -0.337 0.000 0.686 108 V HN 0.241 nan 8.190 nan 0.000 0.468 109 M N 1.594 121.195 119.600 0.003 0.000 2.175 109 M HA -0.072 4.409 4.480 0.001 0.000 0.264 109 M C 2.388 178.665 176.300 -0.038 0.000 1.063 109 M CA 2.332 57.643 55.300 0.019 0.000 1.119 109 M CB -1.778 30.860 32.600 0.064 0.000 1.377 109 M HN 0.767 nan 8.290 nan 0.000 0.415 110 T N -1.442 113.063 114.554 -0.081 0.000 2.746 110 T HA -0.127 4.223 4.350 0.001 0.000 0.267 110 T C 1.588 176.211 174.700 -0.128 0.000 1.039 110 T CA 1.788 63.826 62.100 -0.103 0.000 1.142 110 T CB -0.922 67.868 68.868 -0.130 0.000 0.866 110 T HN 0.441 nan 8.240 nan 0.000 0.444 111 N N 1.047 119.633 118.700 -0.191 0.000 2.223 111 N HA 0.008 4.748 4.740 0.001 0.000 0.185 111 N C 1.105 176.559 175.510 -0.094 0.000 1.016 111 N CA 0.515 53.472 53.050 -0.155 0.000 0.863 111 N CB -0.254 38.123 38.487 -0.183 0.000 0.983 111 N HN 0.137 nan 8.380 nan 0.000 0.429 112 L N -0.373 120.804 121.223 -0.076 0.000 2.610 112 L HA 0.136 4.476 4.340 0.001 0.000 0.232 112 L C 1.531 178.385 176.870 -0.026 0.000 1.149 112 L CA 0.901 55.718 54.840 -0.040 0.000 0.872 112 L CB -1.062 40.989 42.059 -0.013 0.000 0.992 112 L HN 0.349 nan 8.230 nan 0.000 0.447 113 G N -0.542 108.237 108.800 -0.035 0.000 2.154 113 G HA2 -0.212 3.748 3.960 0.001 0.000 0.186 113 G HA3 -0.212 3.748 3.960 0.001 0.000 0.186 113 G C 0.191 175.082 174.900 -0.015 0.000 1.000 113 G CA -0.083 45.003 45.100 -0.024 0.000 0.664 113 G HN 0.292 nan 8.290 nan 0.000 0.513 114 E N 0.843 121.035 120.200 -0.014 0.000 2.186 114 E HA 0.514 4.864 4.350 0.001 0.000 0.255 114 E C -0.133 176.463 176.600 -0.006 0.000 0.881 114 E CA -0.541 55.857 56.400 -0.003 0.000 0.752 114 E CB 0.566 30.274 29.700 0.012 0.000 1.176 114 E HN 0.225 nan 8.360 nan 0.000 0.421 115 K N 4.098 124.494 120.400 -0.008 0.000 2.250 115 K HA 0.261 4.581 4.320 0.001 0.000 0.280 115 K C -0.786 175.814 176.600 -0.000 0.000 1.098 115 K CA -0.691 55.590 56.287 -0.009 0.000 0.916 115 K CB 0.509 33.002 32.500 -0.011 0.000 1.209 115 K HN 0.256 nan 8.250 nan 0.000 0.461 116 L N 2.510 123.736 121.223 0.004 0.000 2.325 116 L HA 0.268 4.608 4.340 0.001 0.000 0.278 116 L C 0.903 177.778 176.870 0.009 0.000 1.023 116 L CA -0.352 54.494 54.840 0.010 0.000 0.811 116 L CB 1.454 43.525 42.059 0.019 0.000 1.249 116 L HN 0.624 nan 8.230 nan 0.000 0.431 117 T N -2.187 112.372 114.554 0.007 0.000 2.788 117 T HA 0.139 4.489 4.350 0.001 0.000 0.287 117 T C 0.762 175.466 174.700 0.007 0.000 1.007 117 T CA -0.542 61.562 62.100 0.006 0.000 1.005 117 T CB 0.635 69.506 68.868 0.004 0.000 1.012 117 T HN 0.508 nan 8.240 nan 0.000 0.530 118 D N 0.008 120.412 120.400 0.006 0.000 2.144 118 D HA -0.069 4.571 4.640 0.001 0.000 0.199 118 D C 1.667 177.968 176.300 0.002 0.000 0.984 118 D CA 1.271 55.273 54.000 0.004 0.000 0.834 118 D CB -0.414 40.387 40.800 0.002 0.000 0.955 118 D HN 0.805 nan 8.370 nan 0.000 0.465 119 D N 0.466 120.868 120.400 0.003 0.000 2.144 119 D HA -0.112 4.529 4.640 0.001 0.000 0.200 119 D C 1.744 178.045 176.300 0.003 0.000 0.978 119 D CA 0.936 54.937 54.000 0.002 0.000 0.833 119 D CB 0.208 41.010 40.800 0.002 0.000 0.961 119 D HN 0.197 nan 8.370 nan 0.000 0.470 120 E N -0.665 119.538 120.200 0.005 0.000 2.112 120 E HA -0.071 4.280 4.350 0.001 0.000 0.190 120 E C 2.228 178.833 176.600 0.009 0.000 0.979 120 E CA 0.459 56.863 56.400 0.007 0.000 0.814 120 E CB 0.265 29.970 29.700 0.008 0.000 0.762 120 E HN 0.152 nan 8.360 nan 0.000 0.460 121 V N 1.906 121.827 119.914 0.010 0.000 2.427 121 V HA -0.212 3.908 4.120 0.001 0.000 0.248 121 V C 1.677 177.773 176.094 0.004 0.000 1.051 121 V CA 1.700 64.008 62.300 0.013 0.000 1.048 121 V CB -0.330 31.503 31.823 0.016 0.000 0.666 121 V HN 0.199 nan 8.190 nan 0.000 0.456 122 D N -0.348 120.051 120.400 -0.001 0.000 2.144 122 D HA -0.176 4.465 4.640 0.001 0.000 0.199 122 D C 2.203 178.501 176.300 -0.002 0.000 0.984 122 D CA 1.152 55.148 54.000 -0.006 0.000 0.834 122 D CB -0.127 40.669 40.800 -0.006 0.000 0.955 122 D HN 0.493 nan 8.370 nan 0.000 0.465 123 E N 0.765 120.965 120.200 0.000 0.000 2.058 123 E HA -0.181 4.169 4.350 0.001 0.000 0.194 123 E C 2.266 178.866 176.600 0.000 0.000 0.997 123 E CA 1.114 57.515 56.400 0.001 0.000 0.801 123 E CB -0.056 29.645 29.700 0.001 0.000 0.746 123 E HN 0.360 nan 8.360 nan 0.000 0.450 124 M N -0.615 118.986 119.600 0.002 0.000 2.175 124 M HA -0.079 4.402 4.480 0.001 0.000 0.264 124 M C 2.243 178.544 176.300 0.000 0.000 1.063 124 M CA 1.375 56.676 55.300 0.001 0.000 1.119 124 M CB -0.560 32.044 32.600 0.006 0.000 1.377 124 M HN -0.010 nan 8.290 nan 0.000 0.415 125 I N 0.654 121.225 120.570 0.001 0.000 2.163 125 I HA -0.219 3.951 4.170 0.001 0.000 0.240 125 I C 2.873 178.994 176.117 0.008 0.000 1.081 125 I CA 1.448 62.750 61.300 0.004 0.000 1.353 125 I CB -0.491 37.503 38.000 -0.009 0.000 1.054 125 I HN 0.368 nan 8.210 nan 0.000 0.407 126 R N 0.644 121.146 120.500 0.004 0.000 2.103 126 R HA -0.209 4.131 4.340 0.001 0.000 0.242 126 R C 2.147 178.449 176.300 0.004 0.000 1.142 126 R CA 1.515 57.619 56.100 0.006 0.000 0.960 126 R CB -0.273 30.029 30.300 0.003 0.000 0.858 126 R HN 0.459 nan 8.270 nan 0.000 0.439 127 E N -0.482 119.718 120.200 -0.001 0.000 2.153 127 E HA -0.165 4.185 4.350 0.001 0.000 0.194 127 E C 1.510 178.105 176.600 -0.009 0.000 0.988 127 E CA 1.251 57.648 56.400 -0.006 0.000 0.811 127 E CB 0.070 29.763 29.700 -0.011 0.000 0.746 127 E HN 0.363 nan 8.360 nan 0.000 0.466 128 A N 0.719 123.537 122.820 -0.003 0.000 2.252 128 A HA 0.006 4.326 4.320 0.001 0.000 0.213 128 A C 0.489 178.081 177.584 0.013 0.000 1.188 128 A CA -0.228 51.807 52.037 -0.003 0.000 0.863 128 A CB 0.408 19.411 19.000 0.004 0.000 0.893 128 A HN 0.007 nan 8.150 nan 0.000 0.495 129 D N -0.132 120.281 120.400 0.021 0.000 2.317 129 D HA 0.431 5.071 4.640 0.001 0.000 0.252 129 D C 0.783 177.096 176.300 0.022 0.000 1.174 129 D CA 0.006 54.026 54.000 0.034 0.000 0.866 129 D CB 0.515 41.339 40.800 0.041 0.000 1.127 129 D HN 0.260 nan 8.370 nan 0.000 0.467 130 I N 1.930 122.513 120.570 0.022 0.000 2.729 130 I HA -0.011 4.159 4.170 0.001 0.000 0.256 130 I C 1.509 177.636 176.117 0.017 0.000 1.115 130 I CA 0.107 61.414 61.300 0.013 0.000 1.446 130 I CB -0.001 38.001 38.000 0.004 0.000 1.176 130 I HN 0.388 nan 8.210 nan 0.000 0.446 131 D N 1.330 121.744 120.400 0.024 0.000 2.378 131 D HA -0.025 4.616 4.640 0.001 0.000 0.227 131 D C 1.596 177.913 176.300 0.028 0.000 1.012 131 D CA 0.766 54.780 54.000 0.024 0.000 0.905 131 D CB -0.518 40.296 40.800 0.024 0.000 0.895 131 D HN 0.365 nan 8.370 nan 0.000 0.532 132 G N 1.733 110.554 108.800 0.034 0.000 2.187 132 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 132 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 132 G C 0.519 175.451 174.900 0.053 0.000 1.000 132 G CA 0.634 45.757 45.100 0.038 0.000 0.718 132 G HN 0.592 nan 8.290 nan 0.000 0.519 133 D N -0.226 120.216 120.400 0.071 0.000 2.324 133 D HA 0.311 4.951 4.640 0.001 0.000 0.235 133 D C 1.847 178.266 176.300 0.199 0.000 1.095 133 D CA 0.460 54.522 54.000 0.104 0.000 0.871 133 D CB -0.819 40.020 40.800 0.065 0.000 0.906 133 D HN 1.455 nan 8.370 nan 0.000 0.522 134 G N -0.034 108.850 108.800 0.141 0.000 2.200 134 G HA2 -0.325 3.635 3.960 0.001 0.000 0.268 134 G HA3 -0.325 3.635 3.960 0.001 0.000 0.268 134 G C -0.023 174.919 174.900 0.070 0.000 0.986 134 G CA 0.967 46.125 45.100 0.098 0.000 0.677 134 G HN 0.603 nan 8.290 nan 0.000 0.532 135 H N -1.146 117.947 119.070 0.038 0.000 2.676 135 H HA 0.706 5.264 4.556 0.002 0.000 0.352 135 H C 0.129 175.498 175.328 0.068 0.000 1.193 135 H CA -1.132 54.946 56.048 0.050 0.000 1.243 135 H CB 1.022 30.817 29.762 0.055 0.000 1.751 135 H HN 0.040 nan 8.280 nan 0.000 0.567 136 I N 2.590 123.295 120.570 0.224 0.000 2.328 136 I HA 0.150 4.321 4.170 0.001 0.000 0.287 136 I C 0.491 176.788 176.117 0.300 0.000 1.012 136 I CA -0.570 60.853 61.300 0.207 0.000 1.195 136 I CB -0.099 38.007 38.000 0.178 0.000 1.350 136 I HN 0.735 nan 8.210 nan 0.000 0.464 137 N N 4.402 123.248 118.700 0.244 0.000 2.495 137 N HA 0.108 4.848 4.740 0.001 0.000 0.294 137 N C 0.800 176.419 175.510 0.182 0.000 1.276 137 N CA -0.567 52.633 53.050 0.249 0.000 0.973 137 N CB 0.851 39.411 38.487 0.122 0.000 1.143 137 N HN 0.383 nan 8.380 nan 0.000 0.589 138 Y N -0.174 119.961 120.300 -0.274 0.000 2.200 138 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 138 Y C 2.503 178.347 175.900 -0.095 0.000 1.137 138 Y CA 1.697 59.490 58.100 -0.512 0.000 1.163 138 Y CB -0.332 37.651 38.460 -0.794 0.000 0.988 138 Y HN 0.771 nan 8.280 nan 0.000 0.518 139 E N 0.124 120.210 120.200 -0.190 0.000 2.038 139 E HA -0.268 4.083 4.350 0.001 0.000 0.195 139 E C 2.002 178.518 176.600 -0.140 0.000 1.000 139 E CA 1.833 58.117 56.400 -0.192 0.000 0.803 139 E CB -0.157 29.500 29.700 -0.070 0.000 0.750 139 E HN 0.650 nan 8.360 nan 0.000 0.448 140 E N -0.392 119.787 120.200 -0.035 0.000 2.118 140 E HA -0.201 4.149 4.350 0.001 0.000 0.195 140 E C 1.849 178.459 176.600 0.016 0.000 0.992 140 E CA 1.094 57.495 56.400 0.003 0.000 0.804 140 E CB -0.235 29.499 29.700 0.057 0.000 0.741 140 E HN 0.299 nan 8.360 nan 0.000 0.458 141 F N 1.061 120.952 119.950 -0.097 0.000 2.102 141 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 141 F C 2.289 177.987 175.800 -0.170 0.000 1.105 141 F CA 1.426 59.377 58.000 -0.082 0.000 1.239 141 F CB -0.337 38.720 39.000 0.095 0.000 0.991 141 F HN -0.060 nan 8.300 nan 0.000 0.474 142 V N 0.057 119.786 119.914 -0.308 0.000 2.548 142 V HA -0.170 3.950 4.120 0.001 0.000 0.249 142 V C 2.347 178.273 176.094 -0.280 0.000 1.055 142 V CA 1.777 63.853 62.300 -0.373 0.000 1.065 142 V CB -0.682 30.911 31.823 -0.382 0.000 0.681 142 V HN 0.348 nan 8.190 nan 0.000 0.462 143 R N -0.825 119.547 120.500 -0.214 0.000 2.073 143 R HA -0.022 4.318 4.340 0.001 0.000 0.234 143 R C 2.466 178.673 176.300 -0.156 0.000 1.134 143 R CA 1.994 58.003 56.100 -0.150 0.000 0.952 143 R CB -0.476 29.761 30.300 -0.106 0.000 0.850 143 R HN 0.382 nan 8.270 nan 0.000 0.433 144 M N -0.050 119.442 119.600 -0.179 0.000 2.213 144 M HA -0.092 4.388 4.480 0.001 0.000 0.263 144 M C 1.858 178.008 176.300 -0.250 0.000 1.062 144 M CA 1.393 56.578 55.300 -0.191 0.000 1.105 144 M CB -0.424 32.062 32.600 -0.189 0.000 1.385 144 M HN 0.142 nan 8.290 nan 0.000 0.417 145 M N -0.764 118.615 119.600 -0.368 0.000 2.632 145 M HA -0.054 4.427 4.480 0.001 0.000 0.256 145 M C 1.797 177.984 176.300 -0.188 0.000 1.080 145 M CA 0.824 55.926 55.300 -0.330 0.000 1.084 145 M CB -1.007 31.327 32.600 -0.444 0.000 1.439 145 M HN 0.061 nan 8.290 nan 0.000 0.509 146 V N -1.933 117.886 119.914 -0.158 0.000 2.908 146 V HA 0.106 4.227 4.120 0.001 0.000 0.240 146 V C 0.941 176.983 176.094 -0.088 0.000 1.117 146 V CA 0.886 63.124 62.300 -0.104 0.000 1.133 146 V CB 0.249 32.018 31.823 -0.090 0.000 0.857 146 V HN 0.471 nan 8.190 nan 0.000 0.478 147 S N 0.000 115.643 115.700 -0.094 0.000 2.498 147 S HA 0.000 4.470 4.470 0.001 0.000 0.327 147 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 147 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517