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 2uun_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 2 K N 2.617 122.969 120.400 -0.080 0.000 3.538 2 K HA -0.136 4.184 4.320 -0.000 0.000 0.251 2 K C -0.449 176.100 176.600 -0.084 0.000 1.061 2 K CA 1.550 57.793 56.287 -0.073 0.000 1.095 2 K CB -0.414 32.050 32.500 -0.061 0.000 1.448 2 K HN 0.554 nan 8.250 nan 0.000 0.483 3 T N 1.208 115.714 114.554 -0.080 0.000 2.903 3 T HA 0.421 4.771 4.350 -0.000 0.000 0.299 3 T C -2.073 172.576 174.700 -0.084 0.000 1.093 3 T CA -2.016 60.035 62.100 -0.082 0.000 1.002 3 T CB 1.935 70.748 68.868 -0.092 0.000 1.127 3 T HN 0.018 nan 8.240 nan 0.000 0.488 4 P HA -0.098 nan 4.420 nan 0.000 0.215 4 P C 1.766 178.993 177.300 -0.121 0.000 1.163 4 P CA 1.158 64.194 63.100 -0.107 0.000 0.894 4 P CB -0.051 31.566 31.700 -0.140 0.000 0.791 5 L N -1.248 119.886 121.223 -0.148 0.000 2.017 5 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 5 L C 2.605 179.423 176.870 -0.086 0.000 1.073 5 L CA 2.486 57.247 54.840 -0.132 0.000 0.745 5 L CB -1.882 40.094 42.059 -0.138 0.000 0.894 5 L HN 0.176 nan 8.230 nan 0.000 0.432 6 T N -4.305 110.202 114.554 -0.078 0.000 2.896 6 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 6 T C 1.471 176.135 174.700 -0.059 0.000 1.050 6 T CA 1.071 63.133 62.100 -0.064 0.000 1.140 6 T CB -0.258 68.572 68.868 -0.063 0.000 0.877 6 T HN 0.144 nan 8.240 nan 0.000 0.457 7 D N 2.086 122.449 120.400 -0.061 0.000 2.103 7 D HA -0.069 4.571 4.640 -0.000 0.000 0.190 7 D C 2.416 178.687 176.300 -0.049 0.000 0.997 7 D CA 1.837 55.805 54.000 -0.052 0.000 0.833 7 D CB -0.641 40.128 40.800 -0.051 0.000 0.961 7 D HN 0.507 nan 8.370 nan 0.000 0.447 8 A N -0.121 122.666 122.820 -0.056 0.000 1.859 8 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 8 A C 2.559 180.116 177.584 -0.046 0.000 1.198 8 A CA 2.217 54.224 52.037 -0.051 0.000 0.629 8 A CB -1.161 17.801 19.000 -0.063 0.000 0.830 8 A HN 0.201 nan 8.150 nan 0.000 0.446 9 V N -0.419 119.465 119.914 -0.049 0.000 2.282 9 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 9 V C 2.808 178.873 176.094 -0.048 0.000 1.057 9 V CA 2.429 64.700 62.300 -0.048 0.000 1.032 9 V CB -0.968 30.826 31.823 -0.048 0.000 0.645 9 V HN 0.604 nan 8.190 nan 0.000 0.447 10 S N -0.175 115.497 115.700 -0.046 0.000 2.365 10 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 10 S C 2.099 176.677 174.600 -0.037 0.000 1.039 10 S CA 2.296 60.471 58.200 -0.042 0.000 1.033 10 S CB -0.432 62.744 63.200 -0.040 0.000 0.887 10 S HN 0.836 nan 8.310 nan 0.000 0.447 11 T N 1.979 116.514 114.554 -0.033 0.000 2.708 11 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 11 T C 2.064 176.748 174.700 -0.027 0.000 1.037 11 T CA 1.177 63.261 62.100 -0.026 0.000 1.146 11 T CB -0.769 68.087 68.868 -0.021 0.000 0.865 11 T HN 0.441 nan 8.240 nan 0.000 0.435 12 A N 2.101 124.903 122.820 -0.031 0.000 1.892 12 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 12 A C 2.197 179.753 177.584 -0.047 0.000 1.188 12 A CA 2.280 54.298 52.037 -0.032 0.000 0.631 12 A CB -1.023 17.955 19.000 -0.036 0.000 0.822 12 A HN 0.503 nan 8.150 nan 0.000 0.447 13 D N -0.442 119.924 120.400 -0.056 0.000 2.123 13 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 13 D C 2.320 178.590 176.300 -0.050 0.000 0.976 13 D CA 1.863 55.823 54.000 -0.067 0.000 0.831 13 D CB -0.164 40.596 40.800 -0.067 0.000 0.974 13 D HN 0.478 nan 8.370 nan 0.000 0.469 14 S N -0.672 115.005 115.700 -0.038 0.000 2.419 14 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 14 S C 1.640 176.226 174.600 -0.024 0.000 1.016 14 S CA 0.768 58.951 58.200 -0.029 0.000 0.974 14 S CB -0.445 62.740 63.200 -0.024 0.000 0.786 14 S HN 0.334 nan 8.310 nan 0.000 0.492 15 Q N 0.660 120.447 119.800 -0.022 0.000 2.280 15 Q HA 0.409 4.749 4.340 -0.000 0.000 0.201 15 Q C 1.128 177.120 176.000 -0.014 0.000 0.890 15 Q CA 0.215 56.010 55.803 -0.013 0.000 0.947 15 Q CB 0.149 28.884 28.738 -0.005 0.000 1.081 15 Q HN 0.681 nan 8.270 nan 0.000 0.502 16 G N 2.228 111.010 108.800 -0.030 0.000 2.225 16 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 16 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 16 G C -0.230 174.647 174.900 -0.037 0.000 1.024 16 G CA 0.515 45.590 45.100 -0.041 0.000 0.784 16 G HN 0.396 nan 8.290 nan 0.000 0.507 17 R N -1.286 119.195 120.500 -0.031 0.000 2.711 17 R HA 0.736 5.076 4.340 -0.000 0.000 0.284 17 R C -0.075 176.221 176.300 -0.006 0.000 0.968 17 R CA -1.241 54.875 56.100 0.027 0.000 0.924 17 R CB 1.198 31.539 30.300 0.068 0.000 1.162 17 R HN -0.024 nan 8.270 nan 0.000 0.465 18 F N 1.301 121.244 119.950 -0.012 0.000 2.628 18 F HA 0.012 4.539 4.527 -0.000 0.000 0.346 18 F C 0.987 176.777 175.800 -0.017 0.000 1.188 18 F CA 0.099 58.091 58.000 -0.014 0.000 1.376 18 F CB 0.298 39.291 39.000 -0.012 0.000 1.104 18 F HN 0.235 nan 8.300 nan 0.000 0.616 19 L N 2.416 123.737 121.223 0.164 0.000 2.410 19 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 19 L C 0.502 177.420 176.870 0.081 0.000 1.152 19 L CA -0.148 54.739 54.840 0.079 0.000 0.855 19 L CB 0.380 42.465 42.059 0.043 0.000 1.129 19 L HN 0.766 nan 8.230 nan 0.000 0.463 20 S N 0.350 116.074 115.700 0.041 0.000 2.776 20 S HA 0.275 4.745 4.470 -0.000 0.000 0.306 20 S C 1.135 175.733 174.600 -0.004 0.000 1.114 20 S CA -0.055 58.159 58.200 0.024 0.000 0.973 20 S CB 1.432 64.647 63.200 0.026 0.000 1.250 20 S HN 0.664 nan 8.310 nan 0.000 0.549 21 S N 0.150 115.848 115.700 -0.004 0.000 2.419 21 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 21 S C 1.644 176.233 174.600 -0.018 0.000 1.019 21 S CA 1.803 59.995 58.200 -0.013 0.000 0.982 21 S CB -1.688 61.519 63.200 0.013 0.000 0.789 21 S HN 0.774 nan 8.310 nan 0.000 0.490 22 T N 2.424 116.974 114.554 -0.007 0.000 2.652 22 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 22 T C 1.686 176.369 174.700 -0.028 0.000 1.039 22 T CA 1.988 64.084 62.100 -0.007 0.000 1.153 22 T CB -0.559 68.307 68.868 -0.002 0.000 0.863 22 T HN 0.575 nan 8.240 nan 0.000 0.428 23 E N 0.607 120.785 120.200 -0.038 0.000 2.150 23 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 23 E C 2.171 178.708 176.600 -0.104 0.000 0.985 23 E CA 0.498 56.863 56.400 -0.057 0.000 0.814 23 E CB -0.277 29.398 29.700 -0.042 0.000 0.752 23 E HN 0.373 nan 8.360 nan 0.000 0.466 24 I N 0.821 121.307 120.570 -0.140 0.000 2.226 24 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 24 I C 2.162 178.034 176.117 -0.409 0.000 1.100 24 I CA 1.498 62.619 61.300 -0.299 0.000 1.374 24 I CB -1.035 36.775 38.000 -0.316 0.000 1.057 24 I HN 0.227 nan 8.210 nan 0.000 0.413 25 Q N 0.267 119.962 119.800 -0.176 0.000 2.084 25 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 25 Q C 2.455 178.469 176.000 0.023 0.000 0.978 25 Q CA 1.511 57.321 55.803 0.011 0.000 0.844 25 Q CB -0.089 28.700 28.738 0.085 0.000 0.898 25 Q HN 0.335 nan 8.270 nan 0.000 0.426 26 V N 0.967 120.860 119.914 -0.035 0.000 2.282 26 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 26 V C 2.262 178.301 176.094 -0.092 0.000 1.057 26 V CA 1.981 64.251 62.300 -0.050 0.000 1.032 26 V CB -1.126 30.656 31.823 -0.067 0.000 0.645 26 V HN 0.453 nan 8.190 nan 0.000 0.447 27 A N -0.531 122.202 122.820 -0.145 0.000 1.902 27 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 27 A C 2.051 179.637 177.584 0.002 0.000 1.181 27 A CA 1.847 53.757 52.037 -0.212 0.000 0.623 27 A CB -0.686 18.267 19.000 -0.080 0.000 0.818 27 A HN 0.431 nan 8.150 nan 0.000 0.443 28 F N 0.420 120.427 119.950 0.096 0.000 2.069 28 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 28 F C 2.694 178.544 175.800 0.084 0.000 1.113 28 F CA 0.808 58.892 58.000 0.140 0.000 1.214 28 F CB -1.355 37.698 39.000 0.089 0.000 0.978 28 F HN 0.262 nan 8.300 nan 0.000 0.474 29 G N -0.774 108.161 108.800 0.226 0.000 2.446 29 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 29 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 29 G C 1.773 176.697 174.900 0.039 0.000 1.168 29 G CA 1.116 46.279 45.100 0.104 0.000 0.771 29 G HN 0.238 nan 8.290 nan 0.000 0.551 30 R N 0.095 120.550 120.500 -0.074 0.000 2.080 30 R HA -0.056 4.284 4.340 -0.000 0.000 0.236 30 R C 2.220 178.461 176.300 -0.098 0.000 1.137 30 R CA 1.579 57.569 56.100 -0.184 0.000 0.943 30 R CB -0.967 29.064 30.300 -0.448 0.000 0.846 30 R HN 0.319 nan 8.270 nan 0.000 0.431 31 F N 0.857 120.855 119.950 0.080 0.000 2.293 31 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 31 F C 2.499 178.339 175.800 0.066 0.000 1.086 31 F CA 1.093 59.139 58.000 0.077 0.000 1.375 31 F CB -0.518 38.546 39.000 0.107 0.000 1.045 31 F HN 0.077 nan 8.300 nan 0.000 0.516 32 R N 0.715 121.362 120.500 0.245 0.000 2.062 32 R HA -0.166 4.174 4.340 -0.000 0.000 0.229 32 R C 2.124 178.481 176.300 0.096 0.000 1.128 32 R CA 1.533 57.715 56.100 0.138 0.000 0.960 32 R CB -0.588 29.773 30.300 0.101 0.000 0.855 32 R HN 0.245 nan 8.270 nan 0.000 0.432 33 Q N 0.426 120.274 119.800 0.080 0.000 2.124 33 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 33 Q C 1.887 177.927 176.000 0.067 0.000 0.977 33 Q CA 2.105 57.942 55.803 0.055 0.000 0.850 33 Q CB -0.399 28.360 28.738 0.035 0.000 0.901 33 Q HN 0.394 nan 8.270 nan 0.000 0.429 34 A N 0.485 123.358 122.820 0.089 0.000 1.958 34 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 34 A C 2.265 179.900 177.584 0.084 0.000 1.178 34 A CA 2.112 54.207 52.037 0.097 0.000 0.642 34 A CB -1.317 17.775 19.000 0.153 0.000 0.816 34 A HN 0.554 nan 8.150 nan 0.000 0.453 35 A N -0.108 122.761 122.820 0.082 0.000 1.849 35 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 35 A C 2.598 180.210 177.584 0.047 0.000 1.202 35 A CA 2.831 54.904 52.037 0.060 0.000 0.629 35 A CB -1.356 17.674 19.000 0.051 0.000 0.834 35 A HN 1.286 nan 8.150 nan 0.000 0.447 36 A N -0.844 122.002 122.820 0.042 0.000 1.908 36 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 36 A C 2.474 180.080 177.584 0.038 0.000 1.181 36 A CA 2.228 54.285 52.037 0.034 0.000 0.627 36 A CB -1.527 17.489 19.000 0.027 0.000 0.818 36 A HN 0.873 nan 8.150 nan 0.000 0.445 37 G N -0.245 108.586 108.800 0.051 0.000 2.421 37 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 37 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 37 G C 1.570 176.502 174.900 0.054 0.000 1.171 37 G CA 1.060 46.197 45.100 0.062 0.000 0.775 37 G HN 0.435 nan 8.290 nan 0.000 0.543 38 L N 0.474 121.729 121.223 0.053 0.000 2.046 38 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 38 L C 3.191 180.085 176.870 0.040 0.000 1.077 38 L CA 1.086 55.955 54.840 0.049 0.000 0.747 38 L CB -0.488 41.603 42.059 0.052 0.000 0.896 38 L HN 0.197 nan 8.230 nan 0.000 0.432 39 S N -0.186 115.536 115.700 0.036 0.000 2.351 39 S HA -0.254 4.216 4.470 -0.000 0.000 0.220 39 S C 2.205 176.819 174.600 0.025 0.000 1.035 39 S CA 1.462 59.680 58.200 0.029 0.000 1.031 39 S CB -0.357 62.859 63.200 0.026 0.000 0.928 39 S HN 0.504 nan 8.310 nan 0.000 0.433 40 A N 1.475 124.306 122.820 0.019 0.000 1.927 40 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 40 A C 2.342 179.934 177.584 0.012 0.000 1.185 40 A CA 2.218 54.257 52.037 0.004 0.000 0.639 40 A CB -1.285 17.712 19.000 -0.005 0.000 0.820 40 A HN 0.600 nan 8.150 nan 0.000 0.451 41 A N -1.192 121.645 122.820 0.028 0.000 1.883 41 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 41 A C 2.331 179.935 177.584 0.033 0.000 1.186 41 A CA 2.463 54.520 52.037 0.034 0.000 0.624 41 A CB -1.402 17.626 19.000 0.048 0.000 0.822 41 A HN 0.473 nan 8.150 nan 0.000 0.444 42 T N 0.301 114.875 114.554 0.033 0.000 2.746 42 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 42 T C 2.207 176.926 174.700 0.031 0.000 1.039 42 T CA 1.643 63.762 62.100 0.033 0.000 1.142 42 T CB -0.484 68.403 68.868 0.031 0.000 0.866 42 T HN 0.615 nan 8.240 nan 0.000 0.444 43 A N 1.403 124.239 122.820 0.028 0.000 1.858 43 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 43 A C 2.338 179.944 177.584 0.037 0.000 1.190 43 A CA 1.197 53.252 52.037 0.030 0.000 0.617 43 A CB -0.944 18.073 19.000 0.027 0.000 0.827 43 A HN 0.452 nan 8.150 nan 0.000 0.443 44 L N -0.633 120.609 121.223 0.032 0.000 2.012 44 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 44 L C 2.836 179.731 176.870 0.042 0.000 1.073 44 L CA 1.892 56.757 54.840 0.042 0.000 0.748 44 L CB -1.127 40.951 42.059 0.032 0.000 0.891 44 L HN 0.376 nan 8.230 nan 0.000 0.431 45 T N -0.780 113.795 114.554 0.034 0.000 2.665 45 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 45 T C 2.106 176.827 174.700 0.035 0.000 1.035 45 T CA 1.934 64.054 62.100 0.033 0.000 1.151 45 T CB -0.297 68.592 68.868 0.034 0.000 0.862 45 T HN 0.541 nan 8.240 nan 0.000 0.438 46 S N 1.481 117.202 115.700 0.035 0.000 2.406 46 S HA 0.129 4.599 4.470 -0.000 0.000 0.228 46 S C 2.051 176.674 174.600 0.037 0.000 1.020 46 S CA 0.828 59.048 58.200 0.033 0.000 0.965 46 S CB -0.330 62.888 63.200 0.030 0.000 0.798 46 S HN 0.463 nan 8.310 nan 0.000 0.488 47 A N 0.711 123.558 122.820 0.045 0.000 2.302 47 A HA 0.731 5.051 4.320 -0.000 0.000 0.219 47 A C 2.114 179.734 177.584 0.059 0.000 1.243 47 A CA 0.773 52.842 52.037 0.053 0.000 0.856 47 A CB -1.044 17.993 19.000 0.062 0.000 0.893 47 A HN 0.788 nan 8.150 nan 0.000 0.491 48 A N 1.158 124.008 122.820 0.050 0.000 1.881 48 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 48 A C 1.752 179.363 177.584 0.045 0.000 1.215 48 A CA 2.227 54.292 52.037 0.047 0.000 0.648 48 A CB -0.582 18.439 19.000 0.035 0.000 0.832 48 A HN 0.504 nan 8.150 nan 0.000 0.455 49 D N -0.318 120.104 120.400 0.036 0.000 2.123 49 D HA 0.034 4.674 4.640 -0.000 0.000 0.200 49 D C 2.272 178.593 176.300 0.034 0.000 0.976 49 D CA 1.455 55.471 54.000 0.027 0.000 0.831 49 D CB -0.721 40.090 40.800 0.020 0.000 0.974 49 D HN 0.464 nan 8.370 nan 0.000 0.469 50 A N 1.224 124.073 122.820 0.047 0.000 1.883 50 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 50 A C 2.428 180.072 177.584 0.099 0.000 1.186 50 A CA 1.104 53.179 52.037 0.063 0.000 0.624 50 A CB -0.946 18.093 19.000 0.066 0.000 0.822 50 A HN 0.184 nan 8.150 nan 0.000 0.444 51 L N -0.572 120.723 121.223 0.119 0.000 2.012 51 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 51 L C 2.560 179.506 176.870 0.127 0.000 1.073 51 L CA 1.594 56.546 54.840 0.187 0.000 0.748 51 L CB -0.590 41.564 42.059 0.158 0.000 0.891 51 L HN 0.420 nan 8.230 nan 0.000 0.431 52 I N -0.755 119.846 120.570 0.053 0.000 2.142 52 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 52 I C 2.655 178.720 176.117 -0.088 0.000 1.078 52 I CA 1.509 62.804 61.300 -0.009 0.000 1.343 52 I CB -0.474 37.523 38.000 -0.004 0.000 1.046 52 I HN 0.219 nan 8.210 nan 0.000 0.405 53 S N 1.221 116.880 115.700 -0.069 0.000 2.353 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 53 S C 2.244 176.716 174.600 -0.213 0.000 1.035 53 S CA 1.260 59.395 58.200 -0.109 0.000 1.025 53 S CB -1.322 61.847 63.200 -0.051 0.000 0.902 53 S HN 0.610 nan 8.310 nan 0.000 0.440 54 G N 2.011 110.702 108.800 -0.182 0.000 2.574 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 54 G C 1.603 175.844 174.900 -1.099 0.000 1.173 54 G CA 1.437 46.275 45.100 -0.436 0.000 0.772 54 G HN 0.666 nan 8.290 nan 0.000 0.585 55 A N 1.017 123.336 122.820 -0.836 0.000 1.873 55 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 55 A C 2.895 180.135 177.584 -0.575 0.000 1.186 55 A CA 2.464 54.071 52.037 -0.717 0.000 0.616 55 A CB -1.000 17.878 19.000 -0.203 0.000 0.823 55 A HN 1.024 nan 8.150 nan 0.000 0.442 56 A N -1.105 121.415 122.820 -0.499 0.000 1.892 56 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 56 A C 2.149 179.109 177.584 -1.040 0.000 1.188 56 A CA 2.351 53.959 52.037 -0.715 0.000 0.631 56 A CB -0.625 18.072 19.000 -0.504 0.000 0.822 56 A HN 0.494 nan 8.150 nan 0.000 0.447 57 Q N -0.474 118.955 119.800 -0.620 0.000 2.135 57 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 57 Q C 2.120 177.899 176.000 -0.368 0.000 0.981 57 Q CA 1.946 57.518 55.803 -0.385 0.000 0.856 57 Q CB -0.671 27.938 28.738 -0.216 0.000 0.902 57 Q HN 0.618 nan 8.270 nan 0.000 0.425 58 A N -0.943 121.597 122.820 -0.467 0.000 1.898 58 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 58 A C 2.239 179.690 177.584 -0.222 0.000 1.181 58 A CA 1.597 53.451 52.037 -0.306 0.000 0.620 58 A CB -0.700 18.106 19.000 -0.324 0.000 0.819 58 A HN 0.245 nan 8.150 nan 0.000 0.442 59 V N -0.978 118.754 119.914 -0.304 0.000 2.358 59 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 59 V C 2.419 178.475 176.094 -0.064 0.000 1.047 59 V CA 1.797 64.010 62.300 -0.144 0.000 1.035 59 V CB -1.185 30.480 31.823 -0.264 0.000 0.658 59 V HN 0.641 nan 8.190 nan 0.000 0.452 60 Y N 1.096 121.300 120.300 -0.161 0.000 2.256 60 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 60 Y C 2.504 178.312 175.900 -0.155 0.000 1.155 60 Y CA 0.819 58.807 58.100 -0.185 0.000 1.203 60 Y CB -1.188 37.166 38.460 -0.177 0.000 0.980 60 Y HN 0.348 nan 8.280 nan 0.000 0.530 61 N N -0.901 117.792 118.700 -0.012 0.000 2.171 61 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 61 N C 2.136 177.563 175.510 -0.138 0.000 1.021 61 N CA 1.327 54.340 53.050 -0.062 0.000 0.854 61 N CB -0.568 37.878 38.487 -0.068 0.000 0.994 61 N HN 0.226 nan 8.380 nan 0.000 0.426 62 S N -0.523 115.027 115.700 -0.250 0.000 2.406 62 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 62 S C -0.028 174.146 174.600 -0.711 0.000 1.020 62 S CA 0.687 58.557 58.200 -0.550 0.000 0.965 62 S CB -0.033 62.684 63.200 -0.804 0.000 0.798 62 S HN 0.189 nan 8.310 nan 0.000 0.488 63 F N 1.233 121.126 119.950 -0.095 0.000 2.523 63 F HA 0.435 4.962 4.527 -0.000 0.000 0.322 63 F C -2.063 173.518 175.800 -0.365 0.000 1.361 63 F CA -2.216 55.645 58.000 -0.232 0.000 1.151 63 F CB 1.343 40.079 39.000 -0.439 0.000 1.391 63 F HN 0.032 nan 8.300 nan 0.000 0.566 64 P HA -0.232 nan 4.420 nan 0.000 0.219 64 P C 1.666 178.904 177.300 -0.103 0.000 1.146 64 P CA 1.477 64.538 63.100 -0.065 0.000 0.808 64 P CB -0.271 31.424 31.700 -0.009 0.000 0.779 65 Y N 0.470 120.766 120.300 -0.007 0.000 2.298 65 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 65 Y C 2.020 177.805 175.900 -0.190 0.000 1.164 65 Y CA 1.604 59.653 58.100 -0.085 0.000 1.229 65 Y CB -2.629 35.806 38.460 -0.042 0.000 0.977 65 Y HN -0.001 nan 8.280 nan 0.000 0.538 66 T N -2.612 111.588 114.554 -0.589 0.000 3.051 66 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 66 T C 1.362 175.863 174.700 -0.332 0.000 1.127 66 T CA 1.177 63.005 62.100 -0.455 0.000 1.107 66 T CB -0.910 67.514 68.868 -0.740 0.000 0.898 66 T HN 0.653 nan 8.240 nan 0.000 0.517 67 T N -2.012 112.350 114.554 -0.319 0.000 3.054 67 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 67 T C 1.890 176.463 174.700 -0.212 0.000 1.035 67 T CA 0.206 62.110 62.100 -0.328 0.000 0.941 67 T CB -0.553 68.087 68.868 -0.380 0.000 1.026 67 T HN 0.721 nan 8.240 nan 0.000 0.533 68 C N -0.415 118.780 119.300 -0.174 0.000 3.294 68 C HA 0.563 5.023 4.460 -0.000 0.000 0.441 68 C C 1.044 175.945 174.990 -0.149 0.000 1.364 68 C CA -0.862 58.076 59.018 -0.132 0.000 2.059 68 C CB -0.948 26.736 27.740 -0.093 0.000 2.925 68 C HN 0.401 nan 8.230 nan 0.000 0.633 69 M N 3.109 122.554 119.600 -0.258 0.000 2.250 69 M HA 0.120 4.600 4.480 -0.000 0.000 0.337 69 M C 0.164 176.379 176.300 -0.141 0.000 1.161 69 M CA 1.046 56.146 55.300 -0.333 0.000 1.088 69 M CB 0.483 32.595 32.600 -0.813 0.000 1.639 69 M HN 0.427 nan 8.290 nan 0.000 0.447 70 Q N 1.823 121.600 119.800 -0.038 0.000 2.368 70 Q HA 0.596 4.936 4.340 -0.000 0.000 0.237 70 Q C 0.298 176.405 176.000 0.180 0.000 0.987 70 Q CA 0.297 56.132 55.803 0.053 0.000 0.896 70 Q CB 1.171 29.930 28.738 0.036 0.000 1.241 70 Q HN 0.952 nan 8.270 nan 0.000 0.485 71 G N 1.304 110.208 108.800 0.174 0.000 2.587 71 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 71 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 71 G C -2.449 172.579 174.900 0.214 0.000 1.236 71 G CA -0.720 44.498 45.100 0.198 0.000 0.820 71 G HN 0.405 nan 8.290 nan 0.000 0.645 72 P HA 0.018 nan 4.420 nan 0.000 0.225 72 P C 1.606 178.962 177.300 0.093 0.000 1.156 72 P CA 1.211 64.380 63.100 0.116 0.000 0.787 72 P CB 0.020 31.793 31.700 0.121 0.000 0.802 73 N N -1.311 117.406 118.700 0.029 0.000 2.550 73 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 73 N C 0.114 175.540 175.510 -0.140 0.000 1.110 73 N CA 0.768 53.776 53.050 -0.069 0.000 0.912 73 N CB -0.749 37.630 38.487 -0.181 0.000 0.968 73 N HN 0.208 nan 8.380 nan 0.000 0.448 74 Y N -0.431 119.932 120.300 0.106 0.000 2.631 74 Y HA 0.653 5.203 4.550 -0.000 0.000 0.328 74 Y C 0.557 176.402 175.900 -0.091 0.000 1.118 74 Y CA -1.344 56.736 58.100 -0.034 0.000 1.206 74 Y CB 1.216 39.662 38.460 -0.024 0.000 1.337 74 Y HN -0.010 nan 8.280 nan 0.000 0.515 75 A N -0.027 122.790 122.820 -0.005 0.000 2.965 75 A HA 0.589 4.909 4.320 -0.000 0.000 0.304 75 A C 1.122 178.591 177.584 -0.192 0.000 1.214 75 A CA 0.280 52.242 52.037 -0.126 0.000 0.977 75 A CB -1.022 17.850 19.000 -0.214 0.000 1.127 75 A HN 0.787 nan 8.150 nan 0.000 0.572 76 A N 0.218 122.978 122.820 -0.100 0.000 2.067 76 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 76 A C 0.934 178.458 177.584 -0.100 0.000 1.156 76 A CA 1.184 53.148 52.037 -0.121 0.000 0.683 76 A CB -0.216 18.734 19.000 -0.083 0.000 0.808 76 A HN 0.631 nan 8.150 nan 0.000 0.455 77 D N -2.669 117.691 120.400 -0.065 0.000 2.494 77 D HA 0.360 5.000 4.640 -0.000 0.000 0.259 77 D C 0.681 176.945 176.300 -0.060 0.000 1.109 77 D CA -0.595 53.375 54.000 -0.050 0.000 1.040 77 D CB 0.296 41.084 40.800 -0.020 0.000 1.175 77 D HN -0.072 nan 8.370 nan 0.000 0.584 78 Q N -0.340 119.434 119.800 -0.044 0.000 2.119 78 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 78 Q C 2.030 178.015 176.000 -0.024 0.000 0.972 78 Q CA 1.583 57.364 55.803 -0.038 0.000 0.847 78 Q CB -0.139 28.583 28.738 -0.027 0.000 0.903 78 Q HN 0.542 nan 8.270 nan 0.000 0.433 79 R N -0.805 119.686 120.500 -0.015 0.000 2.112 79 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 79 R C 2.000 178.297 176.300 -0.005 0.000 1.137 79 R CA 1.907 58.004 56.100 -0.005 0.000 0.944 79 R CB -0.876 29.427 30.300 0.005 0.000 0.857 79 R HN 0.442 nan 8.270 nan 0.000 0.435 80 G N 0.498 109.294 108.800 -0.007 0.000 2.404 80 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.214 80 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.214 80 G C 1.412 176.307 174.900 -0.008 0.000 1.189 80 G CA 0.741 45.839 45.100 -0.002 0.000 0.789 80 G HN 0.249 nan 8.290 nan 0.000 0.533 81 K N 0.447 120.825 120.400 -0.036 0.000 2.144 81 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 81 K C 2.025 178.641 176.600 0.027 0.000 1.047 81 K CA 1.808 58.089 56.287 -0.011 0.000 0.927 81 K CB -0.097 32.366 32.500 -0.062 0.000 0.716 81 K HN 0.221 nan 8.250 nan 0.000 0.454 82 D N -0.368 120.031 120.400 -0.001 0.000 2.120 82 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 82 D C 1.706 177.992 176.300 -0.024 0.000 0.972 82 D CA 0.796 54.789 54.000 -0.012 0.000 0.837 82 D CB 0.003 40.794 40.800 -0.016 0.000 0.989 82 D HN 0.075 nan 8.370 nan 0.000 0.469 83 K N 0.658 121.047 120.400 -0.017 0.000 2.044 83 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 83 K C 2.310 178.903 176.600 -0.012 0.000 1.049 83 K CA 0.608 56.881 56.287 -0.022 0.000 0.927 83 K CB -0.968 31.530 32.500 -0.002 0.000 0.713 83 K HN 0.219 nan 8.250 nan 0.000 0.443 84 C N 0.866 120.176 119.300 0.016 0.000 2.432 84 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 84 C C 2.905 177.883 174.990 -0.020 0.000 1.249 84 C CA 1.168 60.196 59.018 0.017 0.000 1.725 84 C CB -0.964 26.805 27.740 0.049 0.000 2.028 84 C HN 0.549 nan 8.230 nan 0.000 0.477 85 A N 0.223 123.026 122.820 -0.030 0.000 1.902 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 85 A C 2.385 179.908 177.584 -0.103 0.000 1.181 85 A CA 1.706 53.708 52.037 -0.059 0.000 0.623 85 A CB -0.817 18.157 19.000 -0.042 0.000 0.818 85 A HN 0.727 nan 8.150 nan 0.000 0.443 86 R N -0.257 120.149 120.500 -0.158 0.000 2.096 86 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 86 R C 1.380 177.350 176.300 -0.551 0.000 1.139 86 R CA 2.159 58.043 56.100 -0.359 0.000 0.952 86 R CB -0.427 29.670 30.300 -0.339 0.000 0.854 86 R HN 0.478 nan 8.270 nan 0.000 0.436 87 D N 0.301 120.565 120.400 -0.226 0.000 2.097 87 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 87 D C 1.967 178.417 176.300 0.249 0.000 0.984 87 D CA 1.269 55.294 54.000 0.042 0.000 0.826 87 D CB -0.226 40.803 40.800 0.381 0.000 0.973 87 D HN 0.302 nan 8.370 nan 0.000 0.460 88 I N 1.007 121.686 120.570 0.181 0.000 2.208 88 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 88 I C 2.533 178.752 176.117 0.170 0.000 1.097 88 I CA 1.349 62.764 61.300 0.190 0.000 1.363 88 I CB -0.686 37.335 38.000 0.036 0.000 1.051 88 I HN 0.035 nan 8.210 nan 0.000 0.413 89 G N 0.601 109.426 108.800 0.042 0.000 2.529 89 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 89 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 89 G C 1.454 176.437 174.900 0.137 0.000 1.177 89 G CA 0.952 46.069 45.100 0.029 0.000 0.773 89 G HN 0.213 nan 8.290 nan 0.000 0.573 90 Y N 0.092 120.428 120.300 0.060 0.000 2.081 90 Y HA -0.146 4.404 4.550 -0.000 0.000 0.280 90 Y C 2.701 178.578 175.900 -0.037 0.000 1.163 90 Y CA 0.673 58.760 58.100 -0.021 0.000 1.135 90 Y CB -1.442 36.989 38.460 -0.047 0.000 0.970 90 Y HN 0.288 nan 8.280 nan 0.000 0.498 91 Y N -0.804 119.608 120.300 0.186 0.000 2.081 91 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 91 Y C 2.556 178.502 175.900 0.077 0.000 1.163 91 Y CA 1.668 59.843 58.100 0.125 0.000 1.135 91 Y CB -0.990 37.557 38.460 0.146 0.000 0.970 91 Y HN 0.102 nan 8.280 nan 0.000 0.498 92 L N 0.401 121.762 121.223 0.230 0.000 2.012 92 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 92 L C 2.518 179.388 176.870 0.001 0.000 1.073 92 L CA 1.821 56.734 54.840 0.122 0.000 0.748 92 L CB -0.715 41.409 42.059 0.108 0.000 0.891 92 L HN 0.115 nan 8.230 nan 0.000 0.431 93 R N -1.248 119.218 120.500 -0.057 0.000 2.083 93 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 93 R C 2.189 178.180 176.300 -0.516 0.000 1.137 93 R CA 2.088 58.018 56.100 -0.282 0.000 0.951 93 R CB -0.178 29.963 30.300 -0.265 0.000 0.851 93 R HN 0.309 nan 8.270 nan 0.000 0.434 94 M N 0.010 119.428 119.600 -0.304 0.000 2.106 94 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 94 M C 2.303 178.532 176.300 -0.120 0.000 1.068 94 M CA 1.370 56.561 55.300 -0.181 0.000 1.100 94 M CB -0.825 31.735 32.600 -0.068 0.000 1.351 94 M HN 0.102 nan 8.290 nan 0.000 0.404 95 V N 0.681 120.559 119.914 -0.061 0.000 2.490 95 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 95 V C 2.691 178.739 176.094 -0.077 0.000 1.061 95 V CA 2.157 64.436 62.300 -0.035 0.000 1.064 95 V CB -1.615 30.264 31.823 0.092 0.000 0.670 95 V HN 0.642 nan 8.190 nan 0.000 0.461 96 T N -2.412 112.096 114.554 -0.077 0.000 2.821 96 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 96 T C 1.899 176.623 174.700 0.040 0.000 1.046 96 T CA 1.471 63.554 62.100 -0.027 0.000 1.139 96 T CB -0.502 68.348 68.868 -0.029 0.000 0.871 96 T HN 0.369 nan 8.240 nan 0.000 0.454 97 Y N 1.244 121.499 120.300 -0.076 0.000 2.200 97 Y HA 0.044 4.594 4.550 -0.000 0.000 0.290 97 Y C 3.217 179.010 175.900 -0.178 0.000 1.137 97 Y CA -0.792 57.260 58.100 -0.080 0.000 1.163 97 Y CB -1.388 37.058 38.460 -0.024 0.000 0.988 97 Y HN 0.354 nan 8.280 nan 0.000 0.518 98 C N -0.127 119.069 119.300 -0.173 0.000 2.413 98 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 98 C C 2.921 177.610 174.990 -0.501 0.000 1.236 98 C CA 0.765 59.430 59.018 -0.588 0.000 1.735 98 C CB -1.492 25.456 27.740 -1.320 0.000 2.031 98 C HN 0.474 nan 8.230 nan 0.000 0.474 99 L N 0.307 121.350 121.223 -0.299 0.000 2.043 99 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 99 L C 2.424 179.302 176.870 0.013 0.000 1.075 99 L CA 1.619 56.458 54.840 -0.003 0.000 0.752 99 L CB -0.518 41.576 42.059 0.058 0.000 0.891 99 L HN 0.392 nan 8.230 nan 0.000 0.432 100 I N -0.444 120.129 120.570 0.004 0.000 2.202 100 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 100 I C 2.661 178.776 176.117 -0.003 0.000 1.091 100 I CA 1.188 62.501 61.300 0.022 0.000 1.368 100 I CB -0.406 37.622 38.000 0.047 0.000 1.058 100 I HN 0.177 nan 8.210 nan 0.000 0.410 101 A N 0.226 123.022 122.820 -0.040 0.000 2.119 101 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 101 A C 1.921 179.471 177.584 -0.057 0.000 1.153 101 A CA 1.044 53.045 52.037 -0.061 0.000 0.692 101 A CB -0.744 18.201 19.000 -0.093 0.000 0.799 101 A HN 0.615 nan 8.150 nan 0.000 0.458 102 G N -2.636 106.146 108.800 -0.029 0.000 2.147 102 G HA2 0.180 4.140 3.960 -0.000 0.000 0.244 102 G HA3 0.180 4.140 3.960 -0.000 0.000 0.244 102 G C 0.622 175.554 174.900 0.052 0.000 1.005 102 G CA 0.542 45.659 45.100 0.028 0.000 0.713 102 G HN 1.803 nan 8.290 nan 0.000 0.515 103 G N -2.417 106.383 108.800 0.001 0.000 2.606 103 G HA2 0.715 4.675 3.960 -0.000 0.000 0.300 103 G HA3 0.715 4.675 3.960 -0.000 0.000 0.300 103 G C 0.639 175.474 174.900 -0.107 0.000 1.360 103 G CA 0.832 45.942 45.100 0.017 0.000 0.783 103 G HN 1.179 nan 8.290 nan 0.000 0.484 104 T N -2.070 112.408 114.554 -0.127 0.000 3.129 104 T HA 0.219 4.569 4.350 -0.000 0.000 0.251 104 T C 2.311 176.888 174.700 -0.204 0.000 1.117 104 T CA 1.481 63.422 62.100 -0.266 0.000 1.034 104 T CB 0.039 68.558 68.868 -0.581 0.000 0.968 104 T HN 1.137 nan 8.240 nan 0.000 0.526 105 G N 3.176 111.874 108.800 -0.170 0.000 2.681 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 105 G C -0.548 174.210 174.900 -0.237 0.000 1.210 105 G CA 1.241 46.238 45.100 -0.172 0.000 0.783 105 G HN 0.489 nan 8.290 nan 0.000 0.609 106 P HA -0.034 nan 4.420 nan 0.000 0.218 106 P C 1.973 179.135 177.300 -0.231 0.000 1.149 106 P CA 1.100 63.998 63.100 -0.336 0.000 0.817 106 P CB -0.095 31.564 31.700 -0.068 0.000 0.785 107 M N -0.786 118.750 119.600 -0.107 0.000 2.236 107 M HA -0.112 4.368 4.480 -0.000 0.000 0.266 107 M C 1.181 177.465 176.300 -0.026 0.000 1.070 107 M CA 1.700 56.983 55.300 -0.030 0.000 1.137 107 M CB -0.342 32.276 32.600 0.030 0.000 1.378 107 M HN -0.193 nan 8.290 nan 0.000 0.426 108 D N 0.396 120.777 120.400 -0.032 0.000 2.123 108 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 108 D C 1.711 177.959 176.300 -0.086 0.000 0.992 108 D CA 1.433 55.430 54.000 -0.004 0.000 0.833 108 D CB -0.150 40.647 40.800 -0.005 0.000 0.954 108 D HN 0.547 nan 8.370 nan 0.000 0.455 109 E N -1.258 118.807 120.200 -0.226 0.000 2.190 109 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 109 E C 1.412 177.919 176.600 -0.155 0.000 0.978 109 E CA 0.250 56.496 56.400 -0.257 0.000 0.839 109 E CB 0.240 29.693 29.700 -0.412 0.000 0.787 109 E HN 0.243 nan 8.360 nan 0.000 0.473 110 Y N -0.478 119.794 120.300 -0.047 0.000 2.476 110 Y HA 0.126 4.676 4.550 -0.000 0.000 0.283 110 Y C 1.814 177.647 175.900 -0.113 0.000 1.109 110 Y CA 0.342 58.396 58.100 -0.076 0.000 1.246 110 Y CB 0.045 38.467 38.460 -0.063 0.000 1.068 110 Y HN 0.067 nan 8.280 nan 0.000 0.552 111 L N -2.034 119.196 121.223 0.010 0.000 2.641 111 L HA 0.216 4.556 4.340 -0.000 0.000 0.207 111 L C 1.670 178.493 176.870 -0.079 0.000 1.049 111 L CA 0.473 55.256 54.840 -0.095 0.000 0.866 111 L CB -0.100 41.821 42.059 -0.229 0.000 1.264 111 L HN -0.064 nan 8.230 nan 0.000 0.483 112 I N 1.261 121.808 120.570 -0.038 0.000 2.233 112 I HA -0.042 4.128 4.170 -0.000 0.000 0.243 112 I C 1.355 177.464 176.117 -0.014 0.000 1.093 112 I CA 0.692 61.983 61.300 -0.015 0.000 1.380 112 I CB -0.216 37.803 38.000 0.031 0.000 1.067 112 I HN 0.228 nan 8.210 nan 0.000 0.413 113 A N 1.085 123.899 122.820 -0.010 0.000 2.524 113 A HA 0.323 4.643 4.320 -0.000 0.000 0.271 113 A C 1.287 178.867 177.584 -0.007 0.000 1.097 113 A CA 0.895 52.927 52.037 -0.008 0.000 0.791 113 A CB -1.124 17.870 19.000 -0.010 0.000 1.028 113 A HN 0.810 nan 8.150 nan 0.000 0.518 114 G N 2.035 110.832 108.800 -0.005 0.000 2.213 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 114 G C 0.893 175.794 174.900 0.002 0.000 0.992 114 G CA 0.469 45.570 45.100 0.002 0.000 0.632 114 G HN 0.969 nan 8.290 nan 0.000 0.511 115 I N 2.112 122.676 120.570 -0.011 0.000 2.151 115 I HA -0.061 4.109 4.170 -0.000 0.000 0.243 115 I C 2.273 178.385 176.117 -0.008 0.000 1.080 115 I CA 2.598 63.888 61.300 -0.017 0.000 1.339 115 I CB -0.277 37.705 38.000 -0.031 0.000 1.039 115 I HN 0.266 nan 8.210 nan 0.000 0.409 116 D N 0.322 120.716 120.400 -0.011 0.000 2.133 116 D HA -0.248 4.392 4.640 -0.000 0.000 0.192 116 D C 2.153 178.453 176.300 -0.001 0.000 1.001 116 D CA 1.691 55.684 54.000 -0.013 0.000 0.844 116 D CB -0.265 40.526 40.800 -0.016 0.000 0.944 116 D HN 0.482 nan 8.370 nan 0.000 0.447 117 E N -0.017 120.189 120.200 0.009 0.000 2.051 117 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 117 E C 2.333 178.967 176.600 0.057 0.000 0.991 117 E CA 0.544 56.956 56.400 0.020 0.000 0.799 117 E CB -0.020 29.692 29.700 0.019 0.000 0.748 117 E HN 0.033 nan 8.360 nan 0.000 0.449 118 V N 1.949 121.917 119.914 0.089 0.000 2.233 118 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 118 V C 1.837 178.051 176.094 0.201 0.000 1.050 118 V CA 2.036 64.450 62.300 0.189 0.000 1.010 118 V CB -0.640 31.255 31.823 0.120 0.000 0.637 118 V HN 0.307 nan 8.190 nan 0.000 0.444 119 N N -0.108 118.643 118.700 0.085 0.000 2.069 119 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 119 N C 1.954 177.476 175.510 0.020 0.000 1.031 119 N CA 1.514 54.591 53.050 0.045 0.000 0.852 119 N CB -0.502 37.971 38.487 -0.022 0.000 1.018 119 N HN 0.402 nan 8.380 nan 0.000 0.423 120 R N 0.412 120.912 120.500 0.001 0.000 2.082 120 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 120 R C 1.954 178.235 176.300 -0.033 0.000 1.136 120 R CA 1.830 57.916 56.100 -0.024 0.000 0.935 120 R CB -0.597 29.687 30.300 -0.027 0.000 0.842 120 R HN 0.220 nan 8.270 nan 0.000 0.430 121 T N 0.274 114.804 114.554 -0.039 0.000 2.665 121 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 121 T C 1.252 175.788 174.700 -0.274 0.000 1.035 121 T CA 1.622 63.616 62.100 -0.176 0.000 1.151 121 T CB -0.228 68.498 68.868 -0.237 0.000 0.862 121 T HN 0.184 nan 8.240 nan 0.000 0.438 122 F N 0.821 120.764 119.950 -0.011 0.000 2.693 122 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 122 F C 0.902 176.686 175.800 -0.026 0.000 1.097 122 F CA -0.254 57.743 58.000 -0.004 0.000 1.330 122 F CB -0.252 38.761 39.000 0.021 0.000 1.067 122 F HN 0.108 nan 8.300 nan 0.000 0.565 123 E N 1.118 121.357 120.200 0.065 0.000 2.320 123 E HA -0.214 4.136 4.350 -0.000 0.000 0.234 123 E C -0.821 175.721 176.600 -0.097 0.000 1.183 123 E CA 0.022 56.406 56.400 -0.027 0.000 0.713 123 E CB -1.513 28.168 29.700 -0.030 0.000 1.226 123 E HN 0.348 nan 8.360 nan 0.000 0.382 124 L N 0.227 121.389 121.223 -0.101 0.000 2.325 124 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 124 L C 0.516 177.051 176.870 -0.559 0.000 1.023 124 L CA -0.696 53.998 54.840 -0.243 0.000 0.811 124 L CB 1.866 44.008 42.059 0.138 0.000 1.249 124 L HN 0.000 nan 8.230 nan 0.000 0.431 125 S N 2.252 117.102 115.700 -1.417 0.000 2.457 125 S HA 0.403 4.873 4.470 -0.000 0.000 0.289 125 S C -1.839 172.365 174.600 -0.660 0.000 1.163 125 S CA -1.450 56.064 58.200 -1.144 0.000 1.078 125 S CB 1.422 63.655 63.200 -1.612 0.000 0.987 125 S HN 0.364 nan 8.310 nan 0.000 0.482 126 P HA -0.027 nan 4.420 nan 0.000 0.220 126 P C 1.362 178.647 177.300 -0.024 0.000 1.148 126 P CA 0.814 63.889 63.100 -0.042 0.000 0.803 126 P CB 0.082 31.750 31.700 -0.052 0.000 0.782 127 S N -1.551 114.060 115.700 -0.150 0.000 2.402 127 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 127 S C 1.432 176.064 174.600 0.053 0.000 1.030 127 S CA 1.017 59.201 58.200 -0.027 0.000 1.003 127 S CB -0.843 62.320 63.200 -0.061 0.000 0.813 127 S HN 0.246 nan 8.310 nan 0.000 0.477 128 W N 0.582 121.704 121.300 -0.296 0.000 2.379 128 W HA 0.055 4.715 4.660 -0.000 0.000 0.307 128 W C 1.948 178.313 176.519 -0.256 0.000 1.200 128 W CA 0.047 57.153 57.345 -0.399 0.000 1.297 128 W CB -1.621 27.500 29.460 -0.565 0.000 1.140 128 W HN 0.405 nan 8.180 nan 0.000 0.507 129 Y N 0.067 120.415 120.300 0.080 0.000 2.263 129 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 129 Y C 2.487 178.325 175.900 -0.103 0.000 1.130 129 Y CA 1.155 59.192 58.100 -0.105 0.000 1.179 129 Y CB -1.149 37.157 38.460 -0.257 0.000 0.998 129 Y HN -0.197 nan 8.280 nan 0.000 0.532 130 I N -0.001 120.644 120.570 0.124 0.000 2.248 130 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 130 I C 2.406 178.595 176.117 0.119 0.000 1.107 130 I CA 1.719 63.079 61.300 0.101 0.000 1.373 130 I CB -0.185 37.883 38.000 0.112 0.000 1.055 130 I HN 0.196 nan 8.210 nan 0.000 0.418 131 E N 1.201 121.507 120.200 0.177 0.000 2.106 131 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 131 E C 2.115 178.775 176.600 0.100 0.000 0.984 131 E CA 1.436 57.937 56.400 0.168 0.000 0.806 131 E CB -0.131 29.735 29.700 0.276 0.000 0.750 131 E HN 0.411 nan 8.360 nan 0.000 0.458 132 A N 0.444 123.289 122.820 0.041 0.000 1.908 132 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 132 A C 2.240 179.875 177.584 0.086 0.000 1.181 132 A CA 1.577 53.616 52.037 0.004 0.000 0.627 132 A CB -0.734 18.225 19.000 -0.067 0.000 0.818 132 A HN 0.342 nan 8.150 nan 0.000 0.445 133 L N -1.132 120.127 121.223 0.061 0.000 2.109 133 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 133 L C 2.508 179.449 176.870 0.118 0.000 1.086 133 L CA 1.395 56.291 54.840 0.093 0.000 0.760 133 L CB -0.377 41.722 42.059 0.068 0.000 0.910 133 L HN 0.293 nan 8.230 nan 0.000 0.437 134 K N -0.765 119.701 120.400 0.109 0.000 2.148 134 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 134 K C 2.120 178.768 176.600 0.080 0.000 1.050 134 K CA 1.363 57.703 56.287 0.088 0.000 0.942 134 K CB -0.169 32.379 32.500 0.081 0.000 0.724 134 K HN 0.176 nan 8.250 nan 0.000 0.446 135 Y N 1.630 121.927 120.300 -0.005 0.000 2.114 135 Y HA -0.211 4.338 4.550 -0.000 0.000 0.284 135 Y C 1.844 177.734 175.900 -0.016 0.000 1.143 135 Y CA 1.474 59.560 58.100 -0.023 0.000 1.135 135 Y CB -0.151 38.287 38.460 -0.036 0.000 0.980 135 Y HN -0.077 nan 8.280 nan 0.000 0.499 136 I N 0.346 121.027 120.570 0.185 0.000 2.194 136 I HA -0.403 3.767 4.170 -0.000 0.000 0.246 136 I C 2.346 178.470 176.117 0.011 0.000 1.093 136 I CA 1.844 63.218 61.300 0.122 0.000 1.355 136 I CB -0.504 37.621 38.000 0.208 0.000 1.046 136 I HN 0.244 nan 8.210 nan 0.000 0.413 137 K N 0.873 121.286 120.400 0.023 0.000 2.009 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 137 K C 2.257 178.631 176.600 -0.377 0.000 1.049 137 K CA 1.708 57.962 56.287 -0.055 0.000 0.929 137 K CB -0.339 32.173 32.500 0.021 0.000 0.714 137 K HN 0.337 nan 8.250 nan 0.000 0.440 138 A N 1.301 123.939 122.820 -0.303 0.000 2.019 138 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 138 A C 1.422 178.741 177.584 -0.440 0.000 1.164 138 A CA 1.475 53.308 52.037 -0.339 0.000 0.644 138 A CB -0.131 18.700 19.000 -0.281 0.000 0.805 138 A HN 0.293 nan 8.150 nan 0.000 0.449 139 N N -1.536 116.845 118.700 -0.532 0.000 2.159 139 N HA 0.026 4.766 4.740 -0.000 0.000 0.217 139 N C 0.872 176.235 175.510 -0.245 0.000 1.223 139 N CA 0.678 53.461 53.050 -0.444 0.000 0.896 139 N CB 0.109 38.182 38.487 -0.690 0.000 1.064 139 N HN 0.833 nan 8.380 nan 0.000 0.518 140 H N 0.027 119.043 119.070 -0.090 0.000 2.491 140 H HA 0.156 4.712 4.556 -0.000 0.000 0.290 140 H C 1.464 176.781 175.328 -0.020 0.000 1.050 140 H CA 1.159 57.190 56.048 -0.028 0.000 1.309 140 H CB -0.592 29.172 29.762 0.004 0.000 1.392 140 H HN 0.092 nan 8.280 nan 0.000 0.554 141 G N 0.410 109.236 108.800 0.044 0.000 2.203 141 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 141 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 141 G C -0.028 174.976 174.900 0.173 0.000 1.012 141 G CA 0.486 45.628 45.100 0.070 0.000 0.749 141 G HN 0.486 nan 8.290 nan 0.000 0.512 142 L N -0.228 121.221 121.223 0.377 0.000 2.418 142 L HA 0.670 5.010 4.340 -0.000 0.000 0.265 142 L C 0.916 177.862 176.870 0.127 0.000 1.143 142 L CA -0.123 54.818 54.840 0.170 0.000 0.809 142 L CB 1.179 43.246 42.059 0.013 0.000 1.124 142 L HN 0.320 nan 8.230 nan 0.000 0.456 143 A N 1.021 123.880 122.820 0.065 0.000 2.322 143 A HA 0.820 5.140 4.320 -0.000 0.000 0.327 143 A C 0.435 178.039 177.584 0.033 0.000 1.134 143 A CA 0.118 52.184 52.037 0.048 0.000 0.831 143 A CB 1.004 20.023 19.000 0.033 0.000 1.288 143 A HN 0.953 nan 8.150 nan 0.000 0.472 144 G N 0.681 109.497 108.800 0.027 0.000 2.594 144 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.297 144 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.297 144 G C 0.414 175.322 174.900 0.012 0.000 1.273 144 G CA 0.897 46.007 45.100 0.017 0.000 0.974 144 G HN 0.731 nan 8.290 nan 0.000 0.552 145 D N 0.560 120.965 120.400 0.008 0.000 2.178 145 D HA 0.115 4.755 4.640 -0.000 0.000 0.201 145 D C 2.791 179.089 176.300 -0.003 0.000 0.980 145 D CA 2.107 56.108 54.000 0.002 0.000 0.842 145 D CB -0.803 40.000 40.800 0.006 0.000 0.948 145 D HN 0.807 nan 8.370 nan 0.000 0.472 146 A N 1.162 123.982 122.820 -0.000 0.000 1.892 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 146 A C 2.328 179.882 177.584 -0.050 0.000 1.188 146 A CA 2.685 54.713 52.037 -0.014 0.000 0.631 146 A CB -0.892 18.101 19.000 -0.011 0.000 0.822 146 A HN 0.262 nan 8.150 nan 0.000 0.447 147 A N -0.397 122.405 122.820 -0.030 0.000 1.855 147 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 147 A C 2.563 180.142 177.584 -0.008 0.000 1.191 147 A CA 2.277 54.305 52.037 -0.015 0.000 0.613 147 A CB -1.205 17.854 19.000 0.099 0.000 0.829 147 A HN 1.212 nan 8.150 nan 0.000 0.442 148 A N -0.641 122.177 122.820 -0.005 0.000 1.940 148 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 148 A C 2.052 179.595 177.584 -0.067 0.000 1.176 148 A CA 1.944 53.969 52.037 -0.020 0.000 0.631 148 A CB -0.494 18.495 19.000 -0.018 0.000 0.814 148 A HN 0.685 nan 8.150 nan 0.000 0.446 149 E N -0.553 119.600 120.200 -0.078 0.000 2.051 149 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 149 E C 2.258 178.761 176.600 -0.162 0.000 0.979 149 E CA 0.718 57.031 56.400 -0.145 0.000 0.803 149 E CB -0.192 29.477 29.700 -0.051 0.000 0.761 149 E HN 0.532 nan 8.360 nan 0.000 0.451 150 A N 1.498 124.293 122.820 -0.042 0.000 1.883 150 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 150 A C 1.906 179.513 177.584 0.039 0.000 1.186 150 A CA 1.708 53.766 52.037 0.035 0.000 0.624 150 A CB -0.711 18.204 19.000 -0.141 0.000 0.822 150 A HN 0.237 nan 8.150 nan 0.000 0.444 151 N N 0.496 119.200 118.700 0.008 0.000 2.104 151 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 151 N C 2.096 177.613 175.510 0.012 0.000 1.024 151 N CA 1.864 54.956 53.050 0.069 0.000 0.853 151 N CB -0.541 37.997 38.487 0.086 0.000 1.008 151 N HN 0.655 nan 8.380 nan 0.000 0.424 152 S N -0.116 115.510 115.700 -0.124 0.000 2.370 152 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 152 S C 1.889 176.396 174.600 -0.156 0.000 1.033 152 S CA 0.964 59.040 58.200 -0.207 0.000 1.011 152 S CB -0.595 62.377 63.200 -0.380 0.000 0.852 152 S HN 0.333 nan 8.310 nan 0.000 0.457 153 Y N 1.151 121.494 120.300 0.071 0.000 2.184 153 Y HA 0.190 4.740 4.550 -0.000 0.000 0.290 153 Y C 2.487 178.501 175.900 0.190 0.000 1.129 153 Y CA 0.161 58.324 58.100 0.104 0.000 1.144 153 Y CB -0.989 37.499 38.460 0.046 0.000 0.995 153 Y HN 0.194 nan 8.280 nan 0.000 0.513 154 L N 0.442 121.845 121.223 0.300 0.000 2.013 154 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 154 L C 1.854 178.852 176.870 0.214 0.000 1.073 154 L CA 1.808 56.797 54.840 0.248 0.000 0.753 154 L CB -1.226 40.957 42.059 0.206 0.000 0.890 154 L HN 0.241 nan 8.230 nan 0.000 0.432 155 D N -2.177 118.328 120.400 0.174 0.000 2.144 155 D HA -0.225 4.415 4.640 -0.000 0.000 0.200 155 D C 2.092 178.492 176.300 0.166 0.000 0.978 155 D CA 0.834 54.917 54.000 0.138 0.000 0.833 155 D CB -0.097 40.759 40.800 0.094 0.000 0.961 155 D HN 0.333 nan 8.370 nan 0.000 0.470 156 Y N 1.980 122.332 120.300 0.086 0.000 2.081 156 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 156 Y C 2.334 178.305 175.900 0.120 0.000 1.163 156 Y CA 2.052 60.212 58.100 0.099 0.000 1.135 156 Y CB -0.497 38.045 38.460 0.137 0.000 0.970 156 Y HN -0.039 nan 8.280 nan 0.000 0.498 157 A N 0.454 123.444 122.820 0.283 0.000 1.884 157 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 157 A C 2.316 179.959 177.584 0.098 0.000 1.197 157 A CA 2.436 54.604 52.037 0.219 0.000 0.637 157 A CB -1.359 17.861 19.000 0.367 0.000 0.827 157 A HN 0.600 nan 8.150 nan 0.000 0.450 158 I N -0.051 120.577 120.570 0.097 0.000 2.208 158 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 158 I C 2.284 178.407 176.117 0.010 0.000 1.097 158 I CA 1.403 62.737 61.300 0.057 0.000 1.363 158 I CB -0.460 37.581 38.000 0.069 0.000 1.051 158 I HN 0.383 nan 8.210 nan 0.000 0.413 159 N N 0.784 119.468 118.700 -0.025 0.000 2.223 159 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 159 N C 1.845 177.285 175.510 -0.115 0.000 1.016 159 N CA 1.512 54.521 53.050 -0.070 0.000 0.863 159 N CB -0.069 38.364 38.487 -0.091 0.000 0.983 159 N HN 0.373 nan 8.380 nan 0.000 0.429 160 A N 0.443 123.161 122.820 -0.170 0.000 2.014 160 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 160 A C 1.928 179.471 177.584 -0.068 0.000 1.163 160 A CA 0.692 52.633 52.037 -0.161 0.000 0.652 160 A CB -0.152 18.733 19.000 -0.192 0.000 0.808 160 A HN 0.207 nan 8.150 nan 0.000 0.449 161 L N -0.101 121.103 121.223 -0.030 0.000 2.700 161 L HA 0.171 4.511 4.340 -0.000 0.000 0.234 161 L C 0.619 177.484 176.870 -0.008 0.000 1.156 161 L CA -0.399 54.437 54.840 -0.007 0.000 0.946 161 L CB 0.266 42.339 42.059 0.024 0.000 1.216 161 L HN 0.160 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.691 115.700 -0.015 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 162 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517