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 2uul_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA 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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.134 0.000 1.302 2 K N 2.734 123.079 120.400 -0.092 0.000 2.216 2 K HA 0.010 4.330 4.320 -0.000 0.000 0.252 2 K C -0.294 176.253 176.600 -0.088 0.000 1.335 2 K CA 1.169 57.408 56.287 -0.080 0.000 1.323 2 K CB -0.111 32.348 32.500 -0.068 0.000 0.776 2 K HN 0.550 nan 8.250 nan 0.000 0.491 3 T N 1.721 116.225 114.554 -0.083 0.000 2.900 3 T HA 0.368 4.718 4.350 -0.000 0.000 0.295 3 T C -2.051 172.599 174.700 -0.083 0.000 1.044 3 T CA -2.166 59.883 62.100 -0.084 0.000 0.995 3 T CB 1.847 70.660 68.868 -0.093 0.000 1.072 3 T HN 0.114 nan 8.240 nan 0.000 0.473 4 P HA -0.155 nan 4.420 nan 0.000 0.217 4 P C 1.805 179.040 177.300 -0.108 0.000 1.162 4 P CA 1.273 64.313 63.100 -0.099 0.000 0.901 4 P CB -0.070 31.554 31.700 -0.127 0.000 0.793 5 L N -1.229 119.914 121.223 -0.133 0.000 1.989 5 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 5 L C 2.650 179.477 176.870 -0.071 0.000 1.071 5 L CA 2.674 57.449 54.840 -0.108 0.000 0.749 5 L CB -2.127 39.866 42.059 -0.110 0.000 0.890 5 L HN 0.174 nan 8.230 nan 0.000 0.431 6 T N -4.070 110.442 114.554 -0.069 0.000 2.904 6 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 6 T C 1.502 176.169 174.700 -0.055 0.000 1.059 6 T CA 1.268 63.333 62.100 -0.058 0.000 1.137 6 T CB -0.294 68.538 68.868 -0.061 0.000 0.879 6 T HN 0.150 nan 8.240 nan 0.000 0.467 7 D N 1.955 122.321 120.400 -0.057 0.000 2.092 7 D HA 0.031 4.671 4.640 -0.000 0.000 0.193 7 D C 2.447 178.721 176.300 -0.044 0.000 0.994 7 D CA 1.600 55.571 54.000 -0.049 0.000 0.828 7 D CB -0.666 40.104 40.800 -0.049 0.000 0.963 7 D HN 0.505 nan 8.370 nan 0.000 0.450 8 A N -0.030 122.761 122.820 -0.048 0.000 1.873 8 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 8 A C 2.531 180.092 177.584 -0.038 0.000 1.193 8 A CA 1.867 53.878 52.037 -0.043 0.000 0.629 8 A CB -0.999 17.971 19.000 -0.050 0.000 0.826 8 A HN 0.190 nan 8.150 nan 0.000 0.447 9 V N -0.634 119.255 119.914 -0.040 0.000 2.332 9 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 9 V C 2.796 178.864 176.094 -0.043 0.000 1.055 9 V CA 2.337 64.613 62.300 -0.040 0.000 1.038 9 V CB -0.760 31.039 31.823 -0.040 0.000 0.651 9 V HN 0.611 nan 8.190 nan 0.000 0.450 10 S N -0.280 115.395 115.700 -0.042 0.000 2.355 10 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 10 S C 2.146 176.724 174.600 -0.036 0.000 1.031 10 S CA 2.082 60.258 58.200 -0.041 0.000 0.993 10 S CB -0.345 62.831 63.200 -0.040 0.000 0.859 10 S HN 0.811 nan 8.310 nan 0.000 0.453 11 T N 2.040 116.575 114.554 -0.032 0.000 2.708 11 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 11 T C 2.032 176.716 174.700 -0.027 0.000 1.037 11 T CA 1.235 63.319 62.100 -0.026 0.000 1.146 11 T CB -0.820 68.035 68.868 -0.021 0.000 0.865 11 T HN 0.439 nan 8.240 nan 0.000 0.435 12 A N 2.192 124.994 122.820 -0.029 0.000 1.873 12 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 12 A C 2.205 179.759 177.584 -0.049 0.000 1.193 12 A CA 2.211 54.229 52.037 -0.031 0.000 0.629 12 A CB -1.132 17.850 19.000 -0.030 0.000 0.826 12 A HN 0.477 nan 8.150 nan 0.000 0.447 13 D N -0.332 120.033 120.400 -0.060 0.000 2.123 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 13 D C 2.307 178.575 176.300 -0.053 0.000 0.992 13 D CA 1.942 55.900 54.000 -0.070 0.000 0.833 13 D CB -0.172 40.588 40.800 -0.067 0.000 0.954 13 D HN 0.476 nan 8.370 nan 0.000 0.455 14 S N -0.769 114.906 115.700 -0.041 0.000 2.442 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.236 14 S C 1.498 176.082 174.600 -0.027 0.000 1.007 14 S CA 0.931 59.112 58.200 -0.032 0.000 0.965 14 S CB -0.347 62.837 63.200 -0.026 0.000 0.773 14 S HN 0.372 nan 8.310 nan 0.000 0.504 15 Q N 0.277 120.062 119.800 -0.026 0.000 2.220 15 Q HA 0.406 4.746 4.340 -0.000 0.000 0.205 15 Q C 1.058 177.046 176.000 -0.021 0.000 0.865 15 Q CA 0.142 55.934 55.803 -0.017 0.000 0.960 15 Q CB 0.322 29.054 28.738 -0.009 0.000 1.097 15 Q HN 0.630 nan 8.270 nan 0.000 0.493 16 G N 2.534 111.311 108.800 -0.039 0.000 2.361 16 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.294 16 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.294 16 G C -0.144 174.723 174.900 -0.056 0.000 1.004 16 G CA 0.796 45.863 45.100 -0.056 0.000 0.870 16 G HN 0.428 nan 8.290 nan 0.000 0.510 17 R N -1.615 118.857 120.500 -0.046 0.000 2.778 17 R HA 0.758 5.098 4.340 -0.000 0.000 0.277 17 R C -0.108 176.179 176.300 -0.022 0.000 0.977 17 R CA -1.272 54.833 56.100 0.008 0.000 0.950 17 R CB 1.200 31.532 30.300 0.053 0.000 1.165 17 R HN -0.034 nan 8.270 nan 0.000 0.474 18 F N 1.127 121.070 119.950 -0.011 0.000 2.539 18 F HA 0.067 4.594 4.527 -0.000 0.000 0.340 18 F C 0.901 176.691 175.800 -0.016 0.000 1.185 18 F CA -0.092 57.900 58.000 -0.013 0.000 1.333 18 F CB 0.414 39.407 39.000 -0.011 0.000 1.152 18 F HN 0.234 nan 8.300 nan 0.000 0.602 19 L N 2.478 123.816 121.223 0.192 0.000 2.477 19 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 19 L C 0.563 177.482 176.870 0.082 0.000 1.157 19 L CA -0.154 54.741 54.840 0.092 0.000 0.889 19 L CB 0.009 42.102 42.059 0.056 0.000 1.158 19 L HN 0.701 nan 8.230 nan 0.000 0.473 20 S N 1.190 116.917 115.700 0.046 0.000 2.694 20 S HA 0.217 4.687 4.470 -0.000 0.000 0.278 20 S C 1.320 175.920 174.600 0.001 0.000 1.152 20 S CA -0.086 58.131 58.200 0.028 0.000 1.010 20 S CB 1.495 64.713 63.200 0.029 0.000 1.104 20 S HN 0.689 nan 8.310 nan 0.000 0.547 21 S N 0.227 115.928 115.700 0.001 0.000 2.419 21 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 21 S C 1.722 176.315 174.600 -0.012 0.000 1.019 21 S CA 1.757 59.953 58.200 -0.006 0.000 0.982 21 S CB -1.704 61.508 63.200 0.019 0.000 0.789 21 S HN 0.783 nan 8.310 nan 0.000 0.490 22 T N 2.558 117.111 114.554 -0.001 0.000 2.607 22 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 22 T C 1.651 176.336 174.700 -0.025 0.000 1.049 22 T CA 2.116 64.215 62.100 -0.002 0.000 1.162 22 T CB -0.623 68.246 68.868 0.002 0.000 0.863 22 T HN 0.586 nan 8.240 nan 0.000 0.424 23 E N 0.511 120.691 120.200 -0.033 0.000 2.268 23 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 23 E C 2.092 178.631 176.600 -0.101 0.000 0.995 23 E CA 0.443 56.812 56.400 -0.051 0.000 0.836 23 E CB -0.254 29.425 29.700 -0.034 0.000 0.763 23 E HN 0.488 nan 8.360 nan 0.000 0.491 24 I N 0.329 120.813 120.570 -0.142 0.000 2.286 24 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 24 I C 2.059 177.906 176.117 -0.450 0.000 1.104 24 I CA 1.177 62.282 61.300 -0.326 0.000 1.397 24 I CB -0.691 37.105 38.000 -0.340 0.000 1.072 24 I HN 0.182 nan 8.210 nan 0.000 0.417 25 Q N 0.576 120.277 119.800 -0.165 0.000 2.135 25 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 25 Q C 2.458 178.482 176.000 0.041 0.000 0.981 25 Q CA 1.457 57.288 55.803 0.046 0.000 0.856 25 Q CB -0.102 28.702 28.738 0.109 0.000 0.902 25 Q HN 0.334 nan 8.270 nan 0.000 0.425 26 V N 0.861 120.759 119.914 -0.026 0.000 2.231 26 V HA -0.355 3.764 4.120 -0.000 0.000 0.248 26 V C 2.261 178.319 176.094 -0.060 0.000 1.054 26 V CA 2.012 64.291 62.300 -0.034 0.000 1.015 26 V CB -1.138 30.653 31.823 -0.054 0.000 0.638 26 V HN 0.474 nan 8.190 nan 0.000 0.444 27 A N -0.564 122.194 122.820 -0.103 0.000 1.908 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 27 A C 2.059 179.699 177.584 0.094 0.000 1.181 27 A CA 2.036 54.008 52.037 -0.109 0.000 0.627 27 A CB -0.711 18.317 19.000 0.048 0.000 0.818 27 A HN 0.443 nan 8.150 nan 0.000 0.445 28 F N 0.290 120.322 119.950 0.137 0.000 2.046 28 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 28 F C 2.728 178.581 175.800 0.089 0.000 1.123 28 F CA 0.716 58.810 58.000 0.157 0.000 1.199 28 F CB -1.412 37.645 39.000 0.094 0.000 0.972 28 F HN 0.262 nan 8.300 nan 0.000 0.474 29 G N -0.531 108.419 108.800 0.249 0.000 2.529 29 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 29 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 29 G C 1.794 176.717 174.900 0.039 0.000 1.177 29 G CA 1.411 46.576 45.100 0.109 0.000 0.773 29 G HN 0.241 nan 8.290 nan 0.000 0.573 30 R N 0.196 120.660 120.500 -0.060 0.000 2.082 30 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 30 R C 2.323 178.537 176.300 -0.144 0.000 1.136 30 R CA 1.801 57.787 56.100 -0.191 0.000 0.935 30 R CB -1.068 28.989 30.300 -0.406 0.000 0.842 30 R HN 0.339 nan 8.270 nan 0.000 0.430 31 F N 0.803 120.804 119.950 0.086 0.000 2.216 31 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 31 F C 2.569 178.411 175.800 0.069 0.000 1.085 31 F CA 1.247 59.296 58.000 0.082 0.000 1.326 31 F CB -0.521 38.545 39.000 0.110 0.000 1.027 31 F HN 0.055 nan 8.300 nan 0.000 0.497 32 R N 0.714 121.346 120.500 0.219 0.000 2.070 32 R HA -0.185 4.155 4.340 -0.000 0.000 0.233 32 R C 2.194 178.546 176.300 0.087 0.000 1.137 32 R CA 1.698 57.875 56.100 0.129 0.000 0.945 32 R CB -0.739 29.616 30.300 0.091 0.000 0.845 32 R HN 0.254 nan 8.270 nan 0.000 0.430 33 Q N 0.212 120.051 119.800 0.064 0.000 2.170 33 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 33 Q C 1.810 177.840 176.000 0.051 0.000 0.976 33 Q CA 1.992 57.820 55.803 0.042 0.000 0.858 33 Q CB -0.354 28.397 28.738 0.022 0.000 0.907 33 Q HN 0.398 nan 8.270 nan 0.000 0.433 34 A N 0.367 123.226 122.820 0.066 0.000 1.986 34 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 34 A C 2.267 179.894 177.584 0.073 0.000 1.171 34 A CA 2.571 54.653 52.037 0.074 0.000 0.640 34 A CB -1.246 17.822 19.000 0.113 0.000 0.811 34 A HN 0.499 nan 8.150 nan 0.000 0.451 35 K N -0.533 119.911 120.400 0.073 0.000 1.977 35 K HA -0.004 4.316 4.320 -0.000 0.000 0.218 35 K C 2.521 179.147 176.600 0.043 0.000 1.051 35 K CA 2.499 58.820 56.287 0.056 0.000 0.953 35 K CB -1.674 30.855 32.500 0.049 0.000 0.727 35 K HN 1.111 nan 8.250 nan 0.000 0.445 36 A N 0.835 123.677 122.820 0.036 0.000 1.873 36 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 36 A C 2.869 180.472 177.584 0.032 0.000 1.193 36 A CA 2.510 54.563 52.037 0.027 0.000 0.629 36 A CB -1.468 17.543 19.000 0.019 0.000 0.826 36 A HN 0.870 nan 8.150 nan 0.000 0.447 37 G N -0.512 108.314 108.800 0.044 0.000 2.440 37 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 37 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 37 G C 1.579 176.513 174.900 0.056 0.000 1.154 37 G CA 1.169 46.305 45.100 0.060 0.000 0.767 37 G HN 0.451 nan 8.290 nan 0.000 0.552 38 L N 0.416 121.670 121.223 0.053 0.000 2.044 38 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 38 L C 3.447 180.342 176.870 0.041 0.000 1.075 38 L CA 0.847 55.718 54.840 0.051 0.000 0.747 38 L CB -0.550 41.542 42.059 0.055 0.000 0.903 38 L HN 0.292 nan 8.230 nan 0.000 0.435 39 A N 0.486 123.327 122.820 0.035 0.000 1.884 39 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 39 A C 2.547 180.145 177.584 0.022 0.000 1.197 39 A CA 2.245 54.299 52.037 0.027 0.000 0.637 39 A CB -0.961 18.052 19.000 0.023 0.000 0.827 39 A HN 0.427 nan 8.150 nan 0.000 0.450 40 A N -0.293 122.537 122.820 0.017 0.000 1.903 40 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 40 A C 2.553 180.145 177.584 0.014 0.000 1.191 40 A CA 2.766 54.804 52.037 0.002 0.000 0.638 40 A CB -1.203 17.796 19.000 -0.003 0.000 0.823 40 A HN 1.273 nan 8.150 nan 0.000 0.451 41 A N 0.027 122.866 122.820 0.033 0.000 1.883 41 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 41 A C 1.896 179.500 177.584 0.034 0.000 1.186 41 A CA 2.110 54.169 52.037 0.038 0.000 0.624 41 A CB -0.925 18.106 19.000 0.052 0.000 0.822 41 A HN 0.641 nan 8.150 nan 0.000 0.444 42 N N 0.212 118.933 118.700 0.034 0.000 2.061 42 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 42 N C 1.880 177.408 175.510 0.030 0.000 1.030 42 N CA 1.935 55.004 53.050 0.032 0.000 0.856 42 N CB -0.363 38.143 38.487 0.030 0.000 1.023 42 N HN 0.509 nan 8.380 nan 0.000 0.424 43 A N 0.759 123.596 122.820 0.027 0.000 1.858 43 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 43 A C 2.197 179.805 177.584 0.039 0.000 1.190 43 A CA 1.143 53.198 52.037 0.030 0.000 0.617 43 A CB -0.913 18.101 19.000 0.024 0.000 0.827 43 A HN 0.228 nan 8.150 nan 0.000 0.443 44 L N -0.652 120.592 121.223 0.036 0.000 2.042 44 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 44 L C 2.815 179.711 176.870 0.043 0.000 1.076 44 L CA 1.886 56.756 54.840 0.049 0.000 0.749 44 L CB -1.004 41.081 42.059 0.043 0.000 0.893 44 L HN 0.387 nan 8.230 nan 0.000 0.432 45 T N -0.958 113.615 114.554 0.032 0.000 2.788 45 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 45 T C 2.098 176.817 174.700 0.031 0.000 1.044 45 T CA 1.655 63.771 62.100 0.027 0.000 1.139 45 T CB -0.222 68.662 68.868 0.026 0.000 0.867 45 T HN 0.542 nan 8.240 nan 0.000 0.454 46 S N 1.715 117.435 115.700 0.033 0.000 2.395 46 S HA 0.176 4.646 4.470 -0.000 0.000 0.225 46 S C 2.175 176.797 174.600 0.037 0.000 1.027 46 S CA 0.631 58.850 58.200 0.033 0.000 0.965 46 S CB -0.395 62.823 63.200 0.030 0.000 0.812 46 S HN 0.443 nan 8.310 nan 0.000 0.482 47 A N 1.060 123.907 122.820 0.046 0.000 2.252 47 A HA 0.665 4.985 4.320 -0.000 0.000 0.207 47 A C 2.144 179.763 177.584 0.059 0.000 1.194 47 A CA 0.830 52.900 52.037 0.054 0.000 0.809 47 A CB -1.145 17.895 19.000 0.066 0.000 0.814 47 A HN 0.800 nan 8.150 nan 0.000 0.482 48 A N 0.951 123.800 122.820 0.049 0.000 1.884 48 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 48 A C 1.771 179.382 177.584 0.044 0.000 1.197 48 A CA 2.112 54.177 52.037 0.046 0.000 0.637 48 A CB -0.531 18.489 19.000 0.032 0.000 0.827 48 A HN 0.494 nan 8.150 nan 0.000 0.450 49 D N -0.172 120.249 120.400 0.036 0.000 2.097 49 D HA -0.003 4.637 4.640 -0.000 0.000 0.197 49 D C 2.291 178.611 176.300 0.034 0.000 0.984 49 D CA 1.538 55.555 54.000 0.028 0.000 0.826 49 D CB -0.738 40.075 40.800 0.021 0.000 0.973 49 D HN 0.440 nan 8.370 nan 0.000 0.460 50 A N 1.091 123.939 122.820 0.047 0.000 1.892 50 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 50 A C 2.427 180.067 177.584 0.094 0.000 1.188 50 A CA 1.211 53.286 52.037 0.063 0.000 0.631 50 A CB -0.980 18.060 19.000 0.067 0.000 0.822 50 A HN 0.202 nan 8.150 nan 0.000 0.447 51 L N -0.805 120.484 121.223 0.110 0.000 2.017 51 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 51 L C 2.564 179.498 176.870 0.107 0.000 1.073 51 L CA 1.492 56.434 54.840 0.169 0.000 0.745 51 L CB -0.497 41.653 42.059 0.152 0.000 0.894 51 L HN 0.423 nan 8.230 nan 0.000 0.432 52 I N -1.148 119.449 120.570 0.045 0.000 2.090 52 I HA -0.307 3.863 4.170 -0.000 0.000 0.236 52 I C 2.678 178.745 176.117 -0.082 0.000 1.064 52 I CA 1.205 62.498 61.300 -0.012 0.000 1.324 52 I CB -0.461 37.537 38.000 -0.003 0.000 1.044 52 I HN 0.133 nan 8.210 nan 0.000 0.399 53 S N 0.796 116.464 115.700 -0.054 0.000 2.412 53 S HA -0.304 4.166 4.470 -0.000 0.000 0.246 53 S C 2.074 176.577 174.600 -0.161 0.000 1.073 53 S CA 2.009 60.166 58.200 -0.072 0.000 1.186 53 S CB -1.194 61.991 63.200 -0.026 0.000 1.084 53 S HN 0.704 nan 8.310 nan 0.000 0.434 54 G N 0.916 109.620 108.800 -0.160 0.000 2.476 54 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 54 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 54 G C 1.588 175.855 174.900 -1.054 0.000 1.164 54 G CA 1.290 46.176 45.100 -0.356 0.000 0.768 54 G HN 0.660 nan 8.290 nan 0.000 0.560 55 A N 1.225 123.470 122.820 -0.960 0.000 1.877 55 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 55 A C 2.881 180.104 177.584 -0.602 0.000 1.186 55 A CA 2.493 54.012 52.037 -0.864 0.000 0.620 55 A CB -1.023 17.811 19.000 -0.278 0.000 0.822 55 A HN 0.946 nan 8.150 nan 0.000 0.443 56 A N -1.152 121.377 122.820 -0.485 0.000 1.903 56 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 56 A C 2.154 179.177 177.584 -0.936 0.000 1.191 56 A CA 2.401 54.045 52.037 -0.655 0.000 0.638 56 A CB -0.648 18.111 19.000 -0.402 0.000 0.823 56 A HN 0.515 nan 8.150 nan 0.000 0.451 57 Q N -0.558 118.952 119.800 -0.484 0.000 2.061 57 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 57 Q C 2.224 178.048 176.000 -0.293 0.000 0.984 57 Q CA 2.165 57.822 55.803 -0.243 0.000 0.846 57 Q CB -0.719 27.938 28.738 -0.135 0.000 0.902 57 Q HN 0.617 nan 8.270 nan 0.000 0.421 58 A N -0.751 121.826 122.820 -0.405 0.000 1.948 58 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 58 A C 2.264 179.717 177.584 -0.218 0.000 1.177 58 A CA 1.824 53.700 52.037 -0.267 0.000 0.636 58 A CB -0.853 17.970 19.000 -0.295 0.000 0.815 58 A HN 0.267 nan 8.150 nan 0.000 0.449 59 V N -1.265 118.447 119.914 -0.336 0.000 2.307 59 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 59 V C 2.395 178.403 176.094 -0.143 0.000 1.045 59 V CA 1.898 64.067 62.300 -0.219 0.000 1.024 59 V CB -1.183 30.416 31.823 -0.374 0.000 0.651 59 V HN 0.646 nan 8.190 nan 0.000 0.449 60 Y N 1.308 121.507 120.300 -0.169 0.000 2.256 60 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 60 Y C 2.500 178.301 175.900 -0.165 0.000 1.155 60 Y CA 1.034 59.016 58.100 -0.195 0.000 1.203 60 Y CB -1.154 37.195 38.460 -0.185 0.000 0.980 60 Y HN 0.356 nan 8.280 nan 0.000 0.530 61 N N -0.912 117.783 118.700 -0.009 0.000 2.135 61 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 61 N C 2.156 177.583 175.510 -0.139 0.000 1.027 61 N CA 1.366 54.380 53.050 -0.059 0.000 0.849 61 N CB -0.751 37.702 38.487 -0.056 0.000 1.002 61 N HN 0.199 nan 8.380 nan 0.000 0.425 62 S N -0.387 115.170 115.700 -0.238 0.000 2.383 62 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 62 S C 0.070 174.262 174.600 -0.681 0.000 1.026 62 S CA 0.848 58.740 58.200 -0.514 0.000 0.981 62 S CB -0.085 62.710 63.200 -0.675 0.000 0.818 62 S HN 0.221 nan 8.310 nan 0.000 0.472 63 F N 1.498 121.376 119.950 -0.120 0.000 2.471 63 F HA 0.414 4.941 4.527 -0.000 0.000 0.318 63 F C -1.815 173.731 175.800 -0.423 0.000 1.308 63 F CA -2.212 55.624 58.000 -0.273 0.000 1.162 63 F CB 1.231 39.968 39.000 -0.439 0.000 1.383 63 F HN 0.073 nan 8.300 nan 0.000 0.552 64 P HA -0.252 nan 4.420 nan 0.000 0.219 64 P C 1.571 178.800 177.300 -0.118 0.000 1.146 64 P CA 1.616 64.666 63.100 -0.083 0.000 0.808 64 P CB -0.253 31.435 31.700 -0.020 0.000 0.779 65 Y N 0.674 120.969 120.300 -0.007 0.000 2.315 65 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 65 Y C 2.107 177.883 175.900 -0.206 0.000 1.154 65 Y CA 1.566 59.609 58.100 -0.096 0.000 1.229 65 Y CB -2.606 35.812 38.460 -0.070 0.000 0.980 65 Y HN -0.024 nan 8.280 nan 0.000 0.540 66 T N -2.471 111.688 114.554 -0.658 0.000 2.929 66 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 66 T C 1.538 176.062 174.700 -0.292 0.000 1.085 66 T CA 1.467 63.268 62.100 -0.498 0.000 1.125 66 T CB -1.003 67.420 68.868 -0.743 0.000 0.874 66 T HN 0.669 nan 8.240 nan 0.000 0.494 67 T N -1.992 112.393 114.554 -0.282 0.000 3.044 67 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 67 T C 1.850 176.434 174.700 -0.193 0.000 1.081 67 T CA 0.351 62.277 62.100 -0.290 0.000 1.040 67 T CB -0.633 68.014 68.868 -0.368 0.000 0.962 67 T HN 0.610 nan 8.240 nan 0.000 0.506 68 C N 0.187 119.392 119.300 -0.158 0.000 3.123 68 C HA 0.523 4.983 4.460 -0.000 0.000 0.399 68 C C 1.080 176.001 174.990 -0.115 0.000 1.320 68 C CA -1.056 57.893 59.018 -0.114 0.000 1.949 68 C CB -0.995 26.698 27.740 -0.079 0.000 2.692 68 C HN 0.434 nan 8.230 nan 0.000 0.623 69 M N 2.604 122.085 119.600 -0.199 0.000 2.251 69 M HA 0.036 4.516 4.480 -0.000 0.000 0.343 69 M C 0.246 176.504 176.300 -0.069 0.000 1.245 69 M CA 1.032 56.183 55.300 -0.247 0.000 1.061 69 M CB 0.410 32.581 32.600 -0.715 0.000 1.723 69 M HN 0.385 nan 8.290 nan 0.000 0.449 70 Q N 1.944 121.756 119.800 0.020 0.000 2.368 70 Q HA 0.535 4.875 4.340 -0.000 0.000 0.237 70 Q C 0.334 176.457 176.000 0.204 0.000 0.987 70 Q CA 0.564 56.419 55.803 0.088 0.000 0.896 70 Q CB 1.205 29.978 28.738 0.058 0.000 1.241 70 Q HN 0.962 nan 8.270 nan 0.000 0.485 71 G N 1.862 110.763 108.800 0.168 0.000 2.707 71 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 71 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 71 G C -2.294 172.718 174.900 0.187 0.000 1.315 71 G CA -0.452 44.753 45.100 0.175 0.000 0.832 71 G HN 0.464 nan 8.290 nan 0.000 0.573 72 P HA 0.059 nan 4.420 nan 0.000 0.235 72 P C 1.364 178.719 177.300 0.092 0.000 1.177 72 P CA 1.089 64.252 63.100 0.106 0.000 0.785 72 P CB -0.011 31.755 31.700 0.110 0.000 0.885 73 N N -1.240 117.477 118.700 0.028 0.000 2.461 73 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 73 N C 0.068 175.532 175.510 -0.076 0.000 1.134 73 N CA 0.448 53.482 53.050 -0.026 0.000 0.878 73 N CB -0.624 37.785 38.487 -0.129 0.000 0.972 73 N HN 0.153 nan 8.380 nan 0.000 0.456 74 Y N 0.043 120.422 120.300 0.132 0.000 2.654 74 Y HA 0.654 5.204 4.550 -0.000 0.000 0.327 74 Y C 0.389 176.254 175.900 -0.058 0.000 1.122 74 Y CA -1.576 56.529 58.100 0.008 0.000 1.227 74 Y CB 1.123 39.604 38.460 0.036 0.000 1.370 74 Y HN 0.032 nan 8.280 nan 0.000 0.528 75 A N -0.126 122.720 122.820 0.045 0.000 3.214 75 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 75 A C 0.694 178.187 177.584 -0.152 0.000 0.969 75 A CA 0.211 52.205 52.037 -0.072 0.000 0.986 75 A CB -0.834 18.098 19.000 -0.114 0.000 1.073 75 A HN 0.756 nan 8.150 nan 0.000 0.487 76 A N 0.193 122.970 122.820 -0.073 0.000 2.072 76 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 76 A C 0.936 178.470 177.584 -0.084 0.000 1.156 76 A CA 1.111 53.092 52.037 -0.094 0.000 0.701 76 A CB -0.146 18.824 19.000 -0.051 0.000 0.816 76 A HN 0.644 nan 8.150 nan 0.000 0.458 77 D N -2.428 117.939 120.400 -0.055 0.000 2.487 77 D HA 0.330 4.970 4.640 -0.000 0.000 0.262 77 D C 0.787 177.049 176.300 -0.063 0.000 1.130 77 D CA -0.564 53.407 54.000 -0.049 0.000 1.038 77 D CB 0.330 41.118 40.800 -0.018 0.000 1.142 77 D HN -0.091 nan 8.370 nan 0.000 0.575 78 Q N -0.105 119.666 119.800 -0.049 0.000 2.016 78 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 78 Q C 2.076 178.058 176.000 -0.029 0.000 0.978 78 Q CA 1.753 57.529 55.803 -0.044 0.000 0.833 78 Q CB -0.317 28.401 28.738 -0.033 0.000 0.895 78 Q HN 0.569 nan 8.270 nan 0.000 0.427 79 R N -0.748 119.742 120.500 -0.017 0.000 2.159 79 R HA -0.213 4.127 4.340 -0.000 0.000 0.249 79 R C 1.991 178.288 176.300 -0.006 0.000 1.136 79 R CA 2.006 58.102 56.100 -0.007 0.000 0.951 79 R CB -0.942 29.360 30.300 0.003 0.000 0.876 79 R HN 0.459 nan 8.270 nan 0.000 0.440 80 G N 0.219 109.016 108.800 -0.006 0.000 2.394 80 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 80 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 80 G C 1.438 176.339 174.900 0.001 0.000 1.165 80 G CA 0.678 45.779 45.100 0.003 0.000 0.784 80 G HN 0.261 nan 8.290 nan 0.000 0.535 81 K N 0.410 120.796 120.400 -0.025 0.000 2.103 81 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 81 K C 2.126 178.744 176.600 0.030 0.000 1.048 81 K CA 1.504 57.793 56.287 0.005 0.000 0.930 81 K CB -0.091 32.363 32.500 -0.076 0.000 0.716 81 K HN 0.148 nan 8.250 nan 0.000 0.444 82 D N 0.181 120.580 120.400 -0.003 0.000 2.097 82 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 82 D C 1.682 177.964 176.300 -0.029 0.000 0.989 82 D CA 1.037 55.028 54.000 -0.014 0.000 0.827 82 D CB 0.008 40.798 40.800 -0.018 0.000 0.966 82 D HN 0.078 nan 8.370 nan 0.000 0.456 83 K N 0.406 120.793 120.400 -0.022 0.000 2.020 83 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 83 K C 2.371 178.956 176.600 -0.025 0.000 1.050 83 K CA 0.820 57.088 56.287 -0.032 0.000 0.929 83 K CB -1.039 31.456 32.500 -0.009 0.000 0.714 83 K HN 0.240 nan 8.250 nan 0.000 0.443 84 C N 0.987 120.291 119.300 0.006 0.000 2.413 84 C HA -0.165 4.295 4.460 -0.000 0.000 0.278 84 C C 2.951 177.918 174.990 -0.038 0.000 1.224 84 C CA 1.344 60.360 59.018 -0.003 0.000 1.732 84 C CB -1.070 26.676 27.740 0.010 0.000 2.050 84 C HN 0.573 nan 8.230 nan 0.000 0.463 85 A N 0.470 123.266 122.820 -0.039 0.000 1.869 85 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 85 A C 2.333 179.853 177.584 -0.106 0.000 1.203 85 A CA 2.246 54.245 52.037 -0.063 0.000 0.638 85 A CB -1.042 17.934 19.000 -0.040 0.000 0.831 85 A HN 0.744 nan 8.150 nan 0.000 0.450 86 R N -0.545 119.858 120.500 -0.162 0.000 2.159 86 R HA -0.284 4.056 4.340 -0.000 0.000 0.249 86 R C 1.650 177.602 176.300 -0.580 0.000 1.136 86 R CA 2.504 58.385 56.100 -0.365 0.000 0.951 86 R CB -0.588 29.499 30.300 -0.355 0.000 0.876 86 R HN 0.583 nan 8.270 nan 0.000 0.440 87 D N -0.009 120.231 120.400 -0.268 0.000 2.084 87 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 87 D C 1.985 178.422 176.300 0.229 0.000 0.985 87 D CA 1.389 55.382 54.000 -0.011 0.000 0.826 87 D CB -0.293 40.723 40.800 0.359 0.000 0.978 87 D HN 0.317 nan 8.370 nan 0.000 0.456 88 I N 1.105 121.792 120.570 0.194 0.000 2.151 88 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 88 I C 2.555 178.785 176.117 0.190 0.000 1.080 88 I CA 1.521 62.949 61.300 0.213 0.000 1.339 88 I CB -1.175 36.850 38.000 0.041 0.000 1.039 88 I HN 0.036 nan 8.210 nan 0.000 0.409 89 G N 0.945 109.777 108.800 0.052 0.000 2.649 89 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 89 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 89 G C 1.468 176.468 174.900 0.166 0.000 1.189 89 G CA 1.183 46.309 45.100 0.043 0.000 0.777 89 G HN 0.220 nan 8.290 nan 0.000 0.602 90 Y N 0.152 120.479 120.300 0.045 0.000 2.081 90 Y HA -0.166 4.384 4.550 -0.000 0.000 0.280 90 Y C 2.736 178.610 175.900 -0.043 0.000 1.163 90 Y CA 0.818 58.899 58.100 -0.031 0.000 1.135 90 Y CB -1.500 36.918 38.460 -0.071 0.000 0.970 90 Y HN 0.314 nan 8.280 nan 0.000 0.498 91 Y N -0.842 119.580 120.300 0.202 0.000 2.114 91 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 91 Y C 2.548 178.503 175.900 0.091 0.000 1.165 91 Y CA 1.611 59.793 58.100 0.136 0.000 1.148 91 Y CB -0.911 37.636 38.460 0.147 0.000 0.972 91 Y HN 0.108 nan 8.280 nan 0.000 0.504 92 L N 0.244 121.605 121.223 0.230 0.000 2.027 92 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 92 L C 2.512 179.388 176.870 0.010 0.000 1.074 92 L CA 1.692 56.610 54.840 0.131 0.000 0.745 92 L CB -0.687 41.440 42.059 0.113 0.000 0.898 92 L HN 0.076 nan 8.230 nan 0.000 0.433 93 R N -1.133 119.333 120.500 -0.056 0.000 2.094 93 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 93 R C 2.223 178.225 176.300 -0.496 0.000 1.137 93 R CA 2.260 58.177 56.100 -0.305 0.000 0.943 93 R CB -0.229 29.897 30.300 -0.289 0.000 0.850 93 R HN 0.279 nan 8.270 nan 0.000 0.433 94 M N 0.087 119.541 119.600 -0.242 0.000 2.089 94 M HA -0.188 4.292 4.480 -0.000 0.000 0.257 94 M C 2.329 178.605 176.300 -0.040 0.000 1.071 94 M CA 1.496 56.762 55.300 -0.057 0.000 1.096 94 M CB -1.038 31.578 32.600 0.027 0.000 1.330 94 M HN 0.122 nan 8.290 nan 0.000 0.403 95 V N 0.611 120.526 119.914 0.002 0.000 2.324 95 V HA -0.292 3.827 4.120 -0.000 0.000 0.250 95 V C 2.736 178.812 176.094 -0.030 0.000 1.060 95 V CA 2.394 64.710 62.300 0.027 0.000 1.042 95 V CB -1.715 30.188 31.823 0.133 0.000 0.650 95 V HN 0.681 nan 8.190 nan 0.000 0.450 96 T N -2.019 112.498 114.554 -0.062 0.000 2.777 96 T HA -0.242 4.108 4.350 -0.000 0.000 0.266 96 T C 1.891 176.618 174.700 0.046 0.000 1.040 96 T CA 1.603 63.687 62.100 -0.028 0.000 1.141 96 T CB -0.557 68.273 68.868 -0.064 0.000 0.868 96 T HN 0.372 nan 8.240 nan 0.000 0.444 97 Y N 1.334 121.613 120.300 -0.036 0.000 2.151 97 Y HA -0.077 4.473 4.550 -0.000 0.000 0.284 97 Y C 3.264 179.076 175.900 -0.147 0.000 1.166 97 Y CA -0.232 57.836 58.100 -0.052 0.000 1.163 97 Y CB -1.518 36.940 38.460 -0.004 0.000 0.974 97 Y HN 0.365 nan 8.280 nan 0.000 0.511 98 C N -0.374 118.847 119.300 -0.131 0.000 2.429 98 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 98 C C 2.903 177.655 174.990 -0.398 0.000 1.262 98 C CA 0.754 59.449 59.018 -0.538 0.000 1.733 98 C CB -1.506 25.433 27.740 -1.334 0.000 2.010 98 C HN 0.478 nan 8.230 nan 0.000 0.483 99 L N 0.297 121.427 121.223 -0.154 0.000 2.093 99 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 99 L C 2.470 179.373 176.870 0.055 0.000 1.085 99 L CA 1.360 56.251 54.840 0.084 0.000 0.755 99 L CB -0.483 41.647 42.059 0.119 0.000 0.904 99 L HN 0.352 nan 8.230 nan 0.000 0.435 100 I N -0.179 120.414 120.570 0.038 0.000 2.252 100 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 100 I C 2.536 178.659 176.117 0.010 0.000 1.102 100 I CA 1.338 62.664 61.300 0.044 0.000 1.385 100 I CB -0.555 37.491 38.000 0.075 0.000 1.064 100 I HN 0.210 nan 8.210 nan 0.000 0.414 101 A N 0.196 123.002 122.820 -0.023 0.000 2.178 101 A HA 0.275 4.595 4.320 -0.000 0.000 0.211 101 A C 1.867 179.418 177.584 -0.055 0.000 1.157 101 A CA 0.844 52.849 52.037 -0.053 0.000 0.780 101 A CB -0.443 18.507 19.000 -0.084 0.000 0.828 101 A HN 0.554 nan 8.150 nan 0.000 0.476 102 G N -2.132 106.656 108.800 -0.020 0.000 2.160 102 G HA2 0.168 4.128 3.960 -0.000 0.000 0.251 102 G HA3 0.168 4.128 3.960 -0.000 0.000 0.251 102 G C 0.591 175.519 174.900 0.045 0.000 1.008 102 G CA 0.505 45.622 45.100 0.027 0.000 0.724 102 G HN 1.780 nan 8.290 nan 0.000 0.514 103 G N -2.548 106.253 108.800 0.002 0.000 2.608 103 G HA2 0.708 4.668 3.960 -0.000 0.000 0.291 103 G HA3 0.708 4.668 3.960 -0.000 0.000 0.291 103 G C 0.642 175.459 174.900 -0.138 0.000 1.425 103 G CA 0.773 45.874 45.100 0.000 0.000 0.787 103 G HN 1.162 nan 8.290 nan 0.000 0.484 104 T N -2.005 112.478 114.554 -0.118 0.000 3.118 104 T HA 0.162 4.512 4.350 -0.000 0.000 0.260 104 T C 2.373 176.986 174.700 -0.144 0.000 1.139 104 T CA 1.578 63.550 62.100 -0.214 0.000 1.085 104 T CB -0.151 68.438 68.868 -0.466 0.000 0.934 104 T HN 1.178 nan 8.240 nan 0.000 0.518 105 G N 3.159 111.872 108.800 -0.145 0.000 2.732 105 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.222 105 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.222 105 G C -0.547 174.221 174.900 -0.219 0.000 1.203 105 G CA 1.259 46.265 45.100 -0.157 0.000 0.780 105 G HN 0.495 nan 8.290 nan 0.000 0.621 106 P HA -0.014 nan 4.420 nan 0.000 0.220 106 P C 1.968 179.157 177.300 -0.186 0.000 1.148 106 P CA 1.042 63.952 63.100 -0.317 0.000 0.803 106 P CB -0.079 31.585 31.700 -0.061 0.000 0.782 107 M N -0.805 118.763 119.600 -0.053 0.000 2.288 107 M HA -0.111 4.369 4.480 -0.000 0.000 0.266 107 M C 1.125 177.436 176.300 0.018 0.000 1.072 107 M CA 1.688 57.008 55.300 0.033 0.000 1.132 107 M CB -0.323 32.336 32.600 0.098 0.000 1.386 107 M HN -0.182 nan 8.290 nan 0.000 0.432 108 D N 0.429 120.834 120.400 0.008 0.000 2.097 108 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 108 D C 1.732 177.983 176.300 -0.081 0.000 0.989 108 D CA 1.485 55.491 54.000 0.011 0.000 0.827 108 D CB -0.230 40.576 40.800 0.010 0.000 0.966 108 D HN 0.528 nan 8.370 nan 0.000 0.456 109 E N -1.167 118.898 120.200 -0.226 0.000 2.158 109 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 109 E C 1.514 178.031 176.600 -0.140 0.000 0.982 109 E CA 0.479 56.715 56.400 -0.274 0.000 0.823 109 E CB 0.180 29.584 29.700 -0.493 0.000 0.766 109 E HN 0.251 nan 8.360 nan 0.000 0.468 110 Y N -0.618 119.649 120.300 -0.055 0.000 2.476 110 Y HA 0.147 4.697 4.550 -0.000 0.000 0.283 110 Y C 1.740 177.570 175.900 -0.118 0.000 1.109 110 Y CA 0.348 58.397 58.100 -0.085 0.000 1.246 110 Y CB 0.171 38.587 38.460 -0.074 0.000 1.068 110 Y HN 0.080 nan 8.280 nan 0.000 0.552 111 L N -2.145 119.094 121.223 0.026 0.000 2.691 111 L HA 0.200 4.540 4.340 -0.000 0.000 0.185 111 L C 1.612 178.435 176.870 -0.078 0.000 1.081 111 L CA 0.426 55.214 54.840 -0.087 0.000 0.865 111 L CB -0.339 41.594 42.059 -0.209 0.000 1.370 111 L HN -0.126 nan 8.230 nan 0.000 0.488 112 I N 1.694 122.237 120.570 -0.045 0.000 2.315 112 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 112 I C 1.313 177.413 176.117 -0.028 0.000 1.117 112 I CA 0.895 62.174 61.300 -0.034 0.000 1.404 112 I CB -0.264 37.728 38.000 -0.014 0.000 1.071 112 I HN 0.278 nan 8.210 nan 0.000 0.419 113 A N 0.769 123.577 122.820 -0.020 0.000 2.444 113 A HA 0.452 4.772 4.320 -0.000 0.000 0.287 113 A C 1.245 178.821 177.584 -0.013 0.000 1.195 113 A CA 0.510 52.538 52.037 -0.015 0.000 0.858 113 A CB -0.845 18.145 19.000 -0.016 0.000 1.117 113 A HN 0.708 nan 8.150 nan 0.000 0.521 114 G N 2.192 110.985 108.800 -0.011 0.000 2.176 114 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 114 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 114 G C 0.870 175.768 174.900 -0.003 0.000 0.986 114 G CA 0.425 45.523 45.100 -0.003 0.000 0.643 114 G HN 0.901 nan 8.290 nan 0.000 0.522 115 I N 1.864 122.423 120.570 -0.019 0.000 2.194 115 I HA -0.055 4.115 4.170 -0.000 0.000 0.246 115 I C 2.264 178.372 176.117 -0.015 0.000 1.093 115 I CA 2.452 63.735 61.300 -0.028 0.000 1.355 115 I CB -0.276 37.696 38.000 -0.047 0.000 1.046 115 I HN 0.259 nan 8.210 nan 0.000 0.413 116 D N 0.390 120.780 120.400 -0.016 0.000 2.126 116 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 116 D C 2.164 178.463 176.300 -0.002 0.000 1.001 116 D CA 1.770 55.761 54.000 -0.014 0.000 0.841 116 D CB -0.239 40.551 40.800 -0.016 0.000 0.949 116 D HN 0.476 nan 8.370 nan 0.000 0.446 117 E N -0.202 120.003 120.200 0.009 0.000 2.072 117 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 117 E C 2.319 178.954 176.600 0.058 0.000 0.982 117 E CA 0.350 56.761 56.400 0.019 0.000 0.803 117 E CB 0.040 29.751 29.700 0.018 0.000 0.755 117 E HN 0.042 nan 8.360 nan 0.000 0.453 118 V N 1.989 121.956 119.914 0.087 0.000 2.287 118 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 118 V C 1.758 177.976 176.094 0.207 0.000 1.053 118 V CA 1.921 64.332 62.300 0.185 0.000 1.027 118 V CB -0.552 31.339 31.823 0.113 0.000 0.646 118 V HN 0.304 nan 8.190 nan 0.000 0.447 119 N N -0.173 118.581 118.700 0.090 0.000 2.120 119 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 119 N C 1.963 177.491 175.510 0.029 0.000 1.024 119 N CA 1.207 54.291 53.050 0.057 0.000 0.852 119 N CB -0.437 38.043 38.487 -0.012 0.000 1.003 119 N HN 0.396 nan 8.380 nan 0.000 0.424 120 R N 0.466 120.971 120.500 0.008 0.000 2.070 120 R HA -0.047 4.293 4.340 -0.000 0.000 0.233 120 R C 1.834 178.116 176.300 -0.031 0.000 1.137 120 R CA 1.609 57.697 56.100 -0.020 0.000 0.945 120 R CB -0.471 29.815 30.300 -0.025 0.000 0.845 120 R HN 0.197 nan 8.270 nan 0.000 0.430 121 T N 0.353 114.887 114.554 -0.034 0.000 2.652 121 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 121 T C 1.262 175.806 174.700 -0.261 0.000 1.039 121 T CA 1.545 63.546 62.100 -0.164 0.000 1.153 121 T CB -0.243 68.494 68.868 -0.218 0.000 0.863 121 T HN 0.175 nan 8.240 nan 0.000 0.428 122 F N 0.978 120.922 119.950 -0.011 0.000 2.773 122 F HA 0.271 4.798 4.527 -0.000 0.000 0.304 122 F C 0.865 176.648 175.800 -0.029 0.000 1.129 122 F CA -0.207 57.791 58.000 -0.004 0.000 1.378 122 F CB -0.464 38.550 39.000 0.023 0.000 1.095 122 F HN 0.116 nan 8.300 nan 0.000 0.565 123 E N 1.278 121.510 120.200 0.053 0.000 2.240 123 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 123 E C -0.863 175.693 176.600 -0.072 0.000 1.385 123 E CA -0.009 56.372 56.400 -0.031 0.000 0.686 123 E CB -1.300 28.370 29.700 -0.051 0.000 1.125 123 E HN 0.358 nan 8.360 nan 0.000 0.359 124 L N 0.290 121.469 121.223 -0.073 0.000 2.325 124 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 124 L C 0.566 177.120 176.870 -0.527 0.000 1.023 124 L CA -0.776 53.948 54.840 -0.193 0.000 0.811 124 L CB 1.895 44.050 42.059 0.160 0.000 1.249 124 L HN 0.030 nan 8.230 nan 0.000 0.431 125 S N 2.102 116.973 115.700 -1.382 0.000 2.489 125 S HA 0.313 4.783 4.470 -0.000 0.000 0.277 125 S C -1.701 172.594 174.600 -0.509 0.000 1.230 125 S CA -1.383 56.139 58.200 -1.130 0.000 1.053 125 S CB 1.259 63.437 63.200 -1.704 0.000 0.955 125 S HN 0.356 nan 8.310 nan 0.000 0.488 126 P HA -0.084 nan 4.420 nan 0.000 0.216 126 P C 1.420 178.694 177.300 -0.044 0.000 1.153 126 P CA 1.141 64.210 63.100 -0.052 0.000 0.858 126 P CB 0.050 31.711 31.700 -0.066 0.000 0.789 127 S N -1.751 113.844 115.700 -0.175 0.000 2.400 127 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 127 S C 1.561 176.141 174.600 -0.032 0.000 1.025 127 S CA 1.033 59.189 58.200 -0.073 0.000 0.993 127 S CB -0.987 62.173 63.200 -0.066 0.000 0.808 127 S HN 0.215 nan 8.310 nan 0.000 0.478 128 W N 0.905 121.984 121.300 -0.367 0.000 2.354 128 W HA -0.041 4.619 4.660 0.000 0.000 0.315 128 W C 2.059 178.422 176.519 -0.260 0.000 1.206 128 W CA 0.273 57.358 57.345 -0.432 0.000 1.290 128 W CB -1.698 27.425 29.460 -0.562 0.000 1.152 128 W HN 0.393 nan 8.180 nan 0.000 0.489 129 Y N -0.151 120.180 120.300 0.053 0.000 2.242 129 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 129 Y C 2.520 178.339 175.900 -0.136 0.000 1.137 129 Y CA 1.196 59.226 58.100 -0.117 0.000 1.181 129 Y CB -1.148 37.167 38.460 -0.241 0.000 0.989 129 Y HN -0.187 nan 8.280 nan 0.000 0.527 130 I N 0.024 120.652 120.570 0.097 0.000 2.151 130 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 130 I C 2.509 178.679 176.117 0.090 0.000 1.080 130 I CA 1.836 63.178 61.300 0.070 0.000 1.339 130 I CB -0.272 37.780 38.000 0.087 0.000 1.039 130 I HN 0.191 nan 8.210 nan 0.000 0.409 131 E N 1.148 121.440 120.200 0.153 0.000 2.049 131 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 131 E C 2.109 178.760 176.600 0.085 0.000 1.007 131 E CA 1.978 58.470 56.400 0.153 0.000 0.809 131 E CB -0.320 29.538 29.700 0.263 0.000 0.749 131 E HN 0.440 nan 8.360 nan 0.000 0.450 132 A N 0.495 123.326 122.820 0.019 0.000 1.884 132 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 132 A C 2.389 180.008 177.584 0.059 0.000 1.197 132 A CA 2.013 54.034 52.037 -0.026 0.000 0.637 132 A CB -1.020 17.923 19.000 -0.094 0.000 0.827 132 A HN 0.357 nan 8.150 nan 0.000 0.450 133 L N -1.026 120.213 121.223 0.027 0.000 2.017 133 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 133 L C 2.614 179.542 176.870 0.098 0.000 1.073 133 L CA 1.901 56.777 54.840 0.061 0.000 0.745 133 L CB -0.571 41.501 42.059 0.021 0.000 0.894 133 L HN 0.349 nan 8.230 nan 0.000 0.432 134 K N -0.717 119.735 120.400 0.087 0.000 2.127 134 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 134 K C 2.146 178.788 176.600 0.070 0.000 1.047 134 K CA 2.089 58.421 56.287 0.074 0.000 0.927 134 K CB -0.382 32.161 32.500 0.071 0.000 0.716 134 K HN 0.222 nan 8.250 nan 0.000 0.450 135 Y N 1.392 121.679 120.300 -0.020 0.000 2.133 135 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 135 Y C 1.912 177.787 175.900 -0.042 0.000 1.134 135 Y CA 1.417 59.494 58.100 -0.038 0.000 1.133 135 Y CB -0.265 38.168 38.460 -0.045 0.000 0.987 135 Y HN -0.072 nan 8.280 nan 0.000 0.502 136 I N 0.451 121.158 120.570 0.228 0.000 2.300 136 I HA -0.387 3.783 4.170 -0.000 0.000 0.252 136 I C 2.435 178.527 176.117 -0.041 0.000 1.119 136 I CA 1.676 63.057 61.300 0.136 0.000 1.384 136 I CB -0.422 37.702 38.000 0.206 0.000 1.062 136 I HN 0.249 nan 8.210 nan 0.000 0.426 137 K N 0.715 121.087 120.400 -0.048 0.000 2.002 137 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 137 K C 1.897 178.224 176.600 -0.454 0.000 1.048 137 K CA 1.591 57.797 56.287 -0.135 0.000 0.930 137 K CB -0.188 32.302 32.500 -0.016 0.000 0.714 137 K HN 0.320 nan 8.250 nan 0.000 0.438 138 A N 0.451 123.059 122.820 -0.353 0.000 2.276 138 A HA 0.052 4.372 4.320 -0.000 0.000 0.212 138 A C 0.818 178.139 177.584 -0.438 0.000 1.230 138 A CA 0.473 52.296 52.037 -0.357 0.000 0.844 138 A CB -0.024 18.822 19.000 -0.258 0.000 0.860 138 A HN 0.288 nan 8.150 nan 0.000 0.486 139 N N -1.405 116.979 118.700 -0.526 0.000 2.011 139 N HA -0.016 4.724 4.740 -0.000 0.000 0.228 139 N C 0.877 176.255 175.510 -0.220 0.000 1.378 139 N CA 0.659 53.464 53.050 -0.408 0.000 0.852 139 N CB 0.128 38.257 38.487 -0.598 0.000 1.111 139 N HN 0.761 nan 8.380 nan 0.000 0.497 140 H N 0.499 119.530 119.070 -0.064 0.000 2.456 140 H HA 0.152 4.708 4.556 -0.000 0.000 0.296 140 H C 1.275 176.594 175.328 -0.014 0.000 1.079 140 H CA 1.044 57.085 56.048 -0.013 0.000 1.322 140 H CB -0.792 28.979 29.762 0.014 0.000 1.388 140 H HN 0.070 nan 8.280 nan 0.000 0.538 141 G N 1.026 109.881 108.800 0.091 0.000 2.386 141 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.295 141 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.295 141 G C -0.263 174.760 174.900 0.205 0.000 0.979 141 G CA 0.598 45.766 45.100 0.113 0.000 1.193 141 G HN 0.481 nan 8.290 nan 0.000 0.508 142 L N -0.282 121.164 121.223 0.372 0.000 2.375 142 L HA 0.779 5.119 4.340 -0.000 0.000 0.268 142 L C 0.757 177.681 176.870 0.089 0.000 1.058 142 L CA -0.559 54.356 54.840 0.126 0.000 0.803 142 L CB 1.778 43.775 42.059 -0.103 0.000 1.212 142 L HN 0.414 nan 8.230 nan 0.000 0.451 143 A N 0.959 123.803 122.820 0.039 0.000 2.342 143 A HA 0.775 5.095 4.320 -0.000 0.000 0.323 143 A C 0.313 177.906 177.584 0.015 0.000 1.125 143 A CA 0.192 52.248 52.037 0.031 0.000 0.785 143 A CB 1.180 20.194 19.000 0.025 0.000 1.221 143 A HN 0.963 nan 8.150 nan 0.000 0.463 144 G N 2.047 110.856 108.800 0.015 0.000 2.550 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.277 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.277 144 G C 0.555 175.454 174.900 -0.002 0.000 1.190 144 G CA 0.824 45.928 45.100 0.007 0.000 0.971 144 G HN 0.701 nan 8.290 nan 0.000 0.559 145 D N 0.626 121.024 120.400 -0.004 0.000 2.106 145 D HA -0.027 4.613 4.640 -0.000 0.000 0.191 145 D C 2.872 179.159 176.300 -0.021 0.000 0.997 145 D CA 2.976 56.969 54.000 -0.011 0.000 0.834 145 D CB -0.967 39.831 40.800 -0.004 0.000 0.956 145 D HN 0.977 nan 8.370 nan 0.000 0.448 146 A N 1.030 123.838 122.820 -0.019 0.000 1.903 146 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 146 A C 2.330 179.864 177.584 -0.083 0.000 1.191 146 A CA 3.099 55.114 52.037 -0.036 0.000 0.638 146 A CB -1.005 17.976 19.000 -0.031 0.000 0.823 146 A HN 0.285 nan 8.150 nan 0.000 0.451 147 A N -0.394 122.382 122.820 -0.072 0.000 1.845 147 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 147 A C 2.567 180.125 177.584 -0.044 0.000 1.195 147 A CA 2.421 54.412 52.037 -0.077 0.000 0.616 147 A CB -1.251 17.771 19.000 0.036 0.000 0.832 147 A HN 1.275 nan 8.150 nan 0.000 0.443 148 A N -0.842 121.962 122.820 -0.027 0.000 1.978 148 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 148 A C 2.027 179.561 177.584 -0.083 0.000 1.170 148 A CA 1.876 53.892 52.037 -0.034 0.000 0.636 148 A CB -0.459 18.525 19.000 -0.028 0.000 0.810 148 A HN 0.691 nan 8.150 nan 0.000 0.448 149 E N -0.492 119.646 120.200 -0.102 0.000 2.051 149 E HA -0.000 4.350 4.350 -0.000 0.000 0.189 149 E C 2.309 178.779 176.600 -0.217 0.000 0.979 149 E CA 0.696 56.985 56.400 -0.185 0.000 0.803 149 E CB -0.181 29.460 29.700 -0.098 0.000 0.761 149 E HN 0.528 nan 8.360 nan 0.000 0.451 150 A N 1.668 124.443 122.820 -0.076 0.000 1.865 150 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 150 A C 1.909 179.513 177.584 0.034 0.000 1.191 150 A CA 1.835 53.883 52.037 0.018 0.000 0.623 150 A CB -0.802 18.123 19.000 -0.125 0.000 0.826 150 A HN 0.240 nan 8.150 nan 0.000 0.444 151 N N 0.328 119.036 118.700 0.013 0.000 2.205 151 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 151 N C 2.022 177.540 175.510 0.013 0.000 1.015 151 N CA 1.689 54.785 53.050 0.078 0.000 0.862 151 N CB -0.464 38.076 38.487 0.089 0.000 0.986 151 N HN 0.668 nan 8.380 nan 0.000 0.429 152 S N -0.375 115.249 115.700 -0.127 0.000 2.383 152 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 152 S C 1.819 176.333 174.600 -0.144 0.000 1.026 152 S CA 0.682 58.762 58.200 -0.200 0.000 0.981 152 S CB -0.452 62.518 63.200 -0.384 0.000 0.818 152 S HN 0.293 nan 8.310 nan 0.000 0.472 153 Y N 1.246 121.603 120.300 0.094 0.000 2.184 153 Y HA 0.187 4.737 4.550 -0.000 0.000 0.290 153 Y C 2.369 178.400 175.900 0.218 0.000 1.129 153 Y CA 0.095 58.284 58.100 0.149 0.000 1.144 153 Y CB -0.991 37.530 38.460 0.102 0.000 0.995 153 Y HN 0.194 nan 8.280 nan 0.000 0.513 154 L N 0.433 121.840 121.223 0.308 0.000 1.990 154 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 154 L C 1.998 178.988 176.870 0.200 0.000 1.072 154 L CA 1.811 56.796 54.840 0.243 0.000 0.755 154 L CB -1.263 40.918 42.059 0.204 0.000 0.889 154 L HN 0.223 nan 8.230 nan 0.000 0.432 155 D N -2.045 118.454 120.400 0.165 0.000 2.144 155 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 155 D C 2.105 178.507 176.300 0.169 0.000 0.984 155 D CA 1.032 55.112 54.000 0.134 0.000 0.834 155 D CB -0.151 40.707 40.800 0.096 0.000 0.955 155 D HN 0.329 nan 8.370 nan 0.000 0.465 156 Y N 1.996 122.353 120.300 0.094 0.000 2.053 156 Y HA -0.314 4.236 4.550 -0.000 0.000 0.277 156 Y C 2.368 178.344 175.900 0.126 0.000 1.159 156 Y CA 2.019 60.186 58.100 0.111 0.000 1.125 156 Y CB -0.686 37.868 38.460 0.156 0.000 0.969 156 Y HN -0.035 nan 8.280 nan 0.000 0.492 157 A N 0.294 123.213 122.820 0.165 0.000 1.903 157 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 157 A C 2.346 179.954 177.584 0.040 0.000 1.191 157 A CA 2.412 54.520 52.037 0.118 0.000 0.638 157 A CB -1.366 17.817 19.000 0.307 0.000 0.823 157 A HN 0.609 nan 8.150 nan 0.000 0.451 158 I N -0.016 120.588 120.570 0.056 0.000 2.163 158 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 158 I C 2.352 178.466 176.117 -0.005 0.000 1.085 158 I CA 1.532 62.850 61.300 0.030 0.000 1.347 158 I CB -0.455 37.575 38.000 0.050 0.000 1.044 158 I HN 0.396 nan 8.210 nan 0.000 0.408 159 N N 0.750 119.435 118.700 -0.025 0.000 2.205 159 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 159 N C 1.850 177.298 175.510 -0.102 0.000 1.015 159 N CA 1.562 54.581 53.050 -0.051 0.000 0.862 159 N CB -0.141 38.325 38.487 -0.036 0.000 0.986 159 N HN 0.376 nan 8.380 nan 0.000 0.429 160 A N 0.733 123.444 122.820 -0.182 0.000 2.067 160 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 160 A C 1.866 179.400 177.584 -0.084 0.000 1.158 160 A CA 0.782 52.709 52.037 -0.184 0.000 0.661 160 A CB -0.256 18.591 19.000 -0.255 0.000 0.801 160 A HN 0.217 nan 8.150 nan 0.000 0.452 161 L N 0.080 121.274 121.223 -0.048 0.000 2.700 161 L HA 0.191 4.531 4.340 -0.000 0.000 0.234 161 L C 0.033 176.891 176.870 -0.020 0.000 1.156 161 L CA -0.199 54.626 54.840 -0.024 0.000 0.946 161 L CB -0.042 42.015 42.059 -0.003 0.000 1.216 161 L HN 0.281 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.687 115.700 -0.022 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 162 S CB 0.000 63.201 63.200 0.001 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517