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_K 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 -0.107 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.116 0.000 1.302 2 K N 2.674 123.026 120.400 -0.080 0.000 2.790 2 K HA -0.117 4.203 4.320 -0.000 0.000 0.244 2 K C -0.431 176.119 176.600 -0.084 0.000 1.188 2 K CA 1.519 57.763 56.287 -0.071 0.000 1.186 2 K CB -0.341 32.124 32.500 -0.059 0.000 1.014 2 K HN 0.537 nan 8.250 nan 0.000 0.523 3 T N 1.441 115.948 114.554 -0.078 0.000 2.903 3 T HA 0.415 4.765 4.350 -0.000 0.000 0.299 3 T C -2.103 172.550 174.700 -0.079 0.000 1.093 3 T CA -1.979 60.073 62.100 -0.080 0.000 1.002 3 T CB 1.913 70.728 68.868 -0.088 0.000 1.127 3 T HN 0.049 nan 8.240 nan 0.000 0.488 4 P HA -0.085 nan 4.420 nan 0.000 0.216 4 P C 1.707 178.941 177.300 -0.109 0.000 1.157 4 P CA 1.127 64.168 63.100 -0.098 0.000 0.880 4 P CB -0.025 31.598 31.700 -0.128 0.000 0.791 5 L N -1.294 119.849 121.223 -0.132 0.000 2.027 5 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 5 L C 2.579 179.403 176.870 -0.076 0.000 1.074 5 L CA 2.319 57.090 54.840 -0.115 0.000 0.745 5 L CB -1.823 40.165 42.059 -0.119 0.000 0.898 5 L HN 0.155 nan 8.230 nan 0.000 0.433 6 T N -4.280 110.232 114.554 -0.071 0.000 2.904 6 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 6 T C 1.455 176.122 174.700 -0.054 0.000 1.059 6 T CA 1.222 63.287 62.100 -0.058 0.000 1.137 6 T CB -0.218 68.615 68.868 -0.059 0.000 0.879 6 T HN 0.153 nan 8.240 nan 0.000 0.467 7 D N 1.796 122.162 120.400 -0.057 0.000 2.097 7 D HA 0.088 4.728 4.640 -0.000 0.000 0.197 7 D C 2.403 178.677 176.300 -0.044 0.000 0.984 7 D CA 1.394 55.366 54.000 -0.048 0.000 0.826 7 D CB -0.537 40.235 40.800 -0.047 0.000 0.973 7 D HN 0.487 nan 8.370 nan 0.000 0.460 8 A N -0.042 122.749 122.820 -0.049 0.000 1.851 8 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 8 A C 2.519 180.079 177.584 -0.040 0.000 1.195 8 A CA 1.858 53.868 52.037 -0.044 0.000 0.622 8 A CB -1.104 17.864 19.000 -0.054 0.000 0.831 8 A HN 0.178 nan 8.150 nan 0.000 0.444 9 V N -0.327 119.561 119.914 -0.044 0.000 2.250 9 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 9 V C 2.815 178.882 176.094 -0.044 0.000 1.060 9 V CA 2.520 64.793 62.300 -0.043 0.000 1.030 9 V CB -0.971 30.826 31.823 -0.043 0.000 0.643 9 V HN 0.598 nan 8.190 nan 0.000 0.445 10 S N -0.546 115.128 115.700 -0.042 0.000 2.387 10 S HA -0.226 4.244 4.470 -0.000 0.000 0.230 10 S C 2.032 176.612 174.600 -0.034 0.000 1.035 10 S CA 2.160 60.337 58.200 -0.039 0.000 1.014 10 S CB -0.362 62.816 63.200 -0.037 0.000 0.836 10 S HN 0.831 nan 8.310 nan 0.000 0.466 11 T N 1.678 116.214 114.554 -0.030 0.000 2.812 11 T HA 0.093 4.443 4.350 -0.000 0.000 0.264 11 T C 2.098 176.783 174.700 -0.025 0.000 1.042 11 T CA 1.017 63.103 62.100 -0.024 0.000 1.140 11 T CB -0.593 68.264 68.868 -0.019 0.000 0.870 11 T HN 0.424 nan 8.240 nan 0.000 0.445 12 A N 2.103 124.906 122.820 -0.028 0.000 1.883 12 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 12 A C 2.176 179.733 177.584 -0.045 0.000 1.186 12 A CA 2.109 54.128 52.037 -0.029 0.000 0.624 12 A CB -0.951 18.031 19.000 -0.031 0.000 0.822 12 A HN 0.462 nan 8.150 nan 0.000 0.444 13 D N -0.289 120.079 120.400 -0.054 0.000 2.144 13 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 13 D C 2.290 178.560 176.300 -0.049 0.000 0.978 13 D CA 1.861 55.822 54.000 -0.064 0.000 0.833 13 D CB -0.114 40.648 40.800 -0.063 0.000 0.961 13 D HN 0.478 nan 8.370 nan 0.000 0.470 14 S N -0.909 114.769 115.700 -0.037 0.000 2.453 14 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 14 S C 1.497 176.084 174.600 -0.023 0.000 1.005 14 S CA 0.466 58.649 58.200 -0.028 0.000 0.949 14 S CB -0.316 62.870 63.200 -0.023 0.000 0.774 14 S HN 0.317 nan 8.310 nan 0.000 0.510 15 Q N 0.591 120.378 119.800 -0.021 0.000 2.246 15 Q HA 0.417 4.757 4.340 -0.000 0.000 0.202 15 Q C 1.076 177.068 176.000 -0.014 0.000 0.883 15 Q CA 0.162 55.957 55.803 -0.013 0.000 0.952 15 Q CB 0.238 28.973 28.738 -0.005 0.000 1.078 15 Q HN 0.648 nan 8.270 nan 0.000 0.493 16 G N 2.310 111.092 108.800 -0.031 0.000 2.225 16 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 16 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 16 G C -0.179 174.698 174.900 -0.038 0.000 1.024 16 G CA 0.526 45.601 45.100 -0.041 0.000 0.784 16 G HN 0.413 nan 8.290 nan 0.000 0.507 17 R N -1.275 119.205 120.500 -0.032 0.000 2.740 17 R HA 0.722 5.062 4.340 -0.000 0.000 0.282 17 R C -0.114 176.184 176.300 -0.004 0.000 0.969 17 R CA -1.273 54.841 56.100 0.024 0.000 0.918 17 R CB 1.199 31.538 30.300 0.066 0.000 1.175 17 R HN -0.023 nan 8.270 nan 0.000 0.464 18 F N 1.520 121.463 119.950 -0.012 0.000 2.626 18 F HA -0.016 4.511 4.527 -0.000 0.000 0.354 18 F C 1.025 176.815 175.800 -0.017 0.000 1.168 18 F CA 0.140 58.132 58.000 -0.014 0.000 1.368 18 F CB 0.270 39.263 39.000 -0.012 0.000 1.092 18 F HN 0.246 nan 8.300 nan 0.000 0.612 19 L N 2.857 124.176 121.223 0.161 0.000 2.499 19 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 19 L C 0.575 177.491 176.870 0.076 0.000 1.195 19 L CA -0.092 54.794 54.840 0.077 0.000 0.882 19 L CB 0.143 42.229 42.059 0.045 0.000 1.133 19 L HN 0.782 nan 8.230 nan 0.000 0.483 20 S N 0.285 116.008 115.700 0.038 0.000 2.768 20 S HA 0.273 4.743 4.470 -0.000 0.000 0.300 20 S C 1.105 175.702 174.600 -0.004 0.000 1.122 20 S CA -0.108 58.105 58.200 0.022 0.000 0.995 20 S CB 1.450 64.665 63.200 0.024 0.000 1.195 20 S HN 0.664 nan 8.310 nan 0.000 0.547 21 S N 0.034 115.731 115.700 -0.005 0.000 2.440 21 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 21 S C 1.596 176.186 174.600 -0.015 0.000 1.010 21 S CA 1.694 59.886 58.200 -0.013 0.000 0.972 21 S CB -1.607 61.600 63.200 0.011 0.000 0.774 21 S HN 0.760 nan 8.310 nan 0.000 0.501 22 T N 2.495 117.046 114.554 -0.005 0.000 2.622 22 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 22 T C 1.691 176.376 174.700 -0.024 0.000 1.047 22 T CA 1.939 64.037 62.100 -0.004 0.000 1.159 22 T CB -0.572 68.296 68.868 0.001 0.000 0.863 22 T HN 0.554 nan 8.240 nan 0.000 0.422 23 E N 0.776 120.957 120.200 -0.032 0.000 2.118 23 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 23 E C 2.177 178.720 176.600 -0.096 0.000 0.992 23 E CA 0.650 57.020 56.400 -0.050 0.000 0.804 23 E CB -0.342 29.335 29.700 -0.037 0.000 0.741 23 E HN 0.379 nan 8.360 nan 0.000 0.458 24 I N 0.794 121.282 120.570 -0.136 0.000 2.226 24 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 24 I C 2.174 178.061 176.117 -0.383 0.000 1.100 24 I CA 1.492 62.613 61.300 -0.298 0.000 1.374 24 I CB -1.050 36.754 38.000 -0.328 0.000 1.057 24 I HN 0.233 nan 8.210 nan 0.000 0.413 25 Q N 0.281 119.991 119.800 -0.150 0.000 2.084 25 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 25 Q C 2.468 178.493 176.000 0.041 0.000 0.978 25 Q CA 1.508 57.333 55.803 0.037 0.000 0.844 25 Q CB -0.074 28.718 28.738 0.090 0.000 0.898 25 Q HN 0.341 nan 8.270 nan 0.000 0.426 26 V N 0.993 120.894 119.914 -0.022 0.000 2.252 26 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 26 V C 2.280 178.335 176.094 -0.065 0.000 1.056 26 V CA 2.028 64.307 62.300 -0.036 0.000 1.022 26 V CB -1.186 30.603 31.823 -0.056 0.000 0.641 26 V HN 0.462 nan 8.190 nan 0.000 0.445 27 A N -0.406 122.345 122.820 -0.116 0.000 1.883 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 27 A C 2.063 179.668 177.584 0.035 0.000 1.186 27 A CA 2.044 53.981 52.037 -0.167 0.000 0.624 27 A CB -0.763 18.203 19.000 -0.057 0.000 0.822 27 A HN 0.429 nan 8.150 nan 0.000 0.444 28 F N 0.402 120.411 119.950 0.099 0.000 2.065 28 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 28 F C 2.698 178.537 175.800 0.066 0.000 1.112 28 F CA 0.819 58.897 58.000 0.129 0.000 1.212 28 F CB -1.408 37.642 39.000 0.084 0.000 0.975 28 F HN 0.265 nan 8.300 nan 0.000 0.476 29 G N -0.752 108.174 108.800 0.209 0.000 2.446 29 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 29 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 29 G C 1.761 176.680 174.900 0.032 0.000 1.168 29 G CA 1.177 46.333 45.100 0.094 0.000 0.771 29 G HN 0.274 nan 8.290 nan 0.000 0.551 30 R N 0.014 120.469 120.500 -0.075 0.000 2.080 30 R HA -0.043 4.297 4.340 -0.000 0.000 0.236 30 R C 2.231 178.463 176.300 -0.113 0.000 1.137 30 R CA 1.635 57.623 56.100 -0.188 0.000 0.943 30 R CB -0.911 29.129 30.300 -0.433 0.000 0.846 30 R HN 0.326 nan 8.270 nan 0.000 0.431 31 F N 0.893 120.895 119.950 0.086 0.000 2.293 31 F HA 0.067 4.594 4.527 -0.000 0.000 0.300 31 F C 2.523 178.363 175.800 0.066 0.000 1.086 31 F CA 1.086 59.134 58.000 0.080 0.000 1.375 31 F CB -0.518 38.547 39.000 0.109 0.000 1.045 31 F HN 0.069 nan 8.300 nan 0.000 0.516 32 R N 0.826 121.464 120.500 0.230 0.000 2.066 32 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 32 R C 2.101 178.452 176.300 0.086 0.000 1.131 32 R CA 1.604 57.781 56.100 0.127 0.000 0.955 32 R CB -0.661 29.693 30.300 0.089 0.000 0.851 32 R HN 0.238 nan 8.270 nan 0.000 0.432 33 Q N 0.442 120.283 119.800 0.068 0.000 2.170 33 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 33 Q C 1.838 177.873 176.000 0.058 0.000 0.976 33 Q CA 1.904 57.735 55.803 0.046 0.000 0.858 33 Q CB -0.365 28.389 28.738 0.027 0.000 0.907 33 Q HN 0.410 nan 8.270 nan 0.000 0.433 34 A N 0.411 123.279 122.820 0.081 0.000 1.948 34 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 34 A C 2.262 179.893 177.584 0.079 0.000 1.177 34 A CA 1.974 54.065 52.037 0.090 0.000 0.636 34 A CB -1.286 17.803 19.000 0.148 0.000 0.815 34 A HN 0.540 nan 8.150 nan 0.000 0.449 35 A N 0.030 122.896 122.820 0.076 0.000 1.852 35 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 35 A C 2.603 180.213 177.584 0.043 0.000 1.215 35 A CA 3.057 55.127 52.037 0.056 0.000 0.641 35 A CB -1.433 17.595 19.000 0.046 0.000 0.838 35 A HN 1.320 nan 8.150 nan 0.000 0.450 36 A N -0.929 121.913 122.820 0.037 0.000 1.892 36 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 36 A C 2.534 180.137 177.584 0.032 0.000 1.188 36 A CA 2.436 54.489 52.037 0.028 0.000 0.631 36 A CB -1.644 17.369 19.000 0.020 0.000 0.822 36 A HN 0.993 nan 8.150 nan 0.000 0.447 37 G N -0.216 108.611 108.800 0.046 0.000 2.459 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 37 G C 1.564 176.495 174.900 0.051 0.000 1.183 37 G CA 1.153 46.289 45.100 0.059 0.000 0.776 37 G HN 0.454 nan 8.290 nan 0.000 0.552 38 L N 0.349 121.602 121.223 0.050 0.000 2.083 38 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 38 L C 3.129 180.021 176.870 0.036 0.000 1.083 38 L CA 1.025 55.893 54.840 0.046 0.000 0.752 38 L CB -0.516 41.573 42.059 0.050 0.000 0.899 38 L HN 0.242 nan 8.230 nan 0.000 0.433 39 S N -0.196 115.523 115.700 0.031 0.000 2.363 39 S HA -0.243 4.227 4.470 -0.000 0.000 0.218 39 S C 2.202 176.811 174.600 0.016 0.000 1.035 39 S CA 1.483 59.697 58.200 0.022 0.000 1.043 39 S CB -0.312 62.899 63.200 0.018 0.000 0.986 39 S HN 0.479 nan 8.310 nan 0.000 0.423 40 A N 1.375 124.200 122.820 0.008 0.000 1.940 40 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 40 A C 2.341 179.924 177.584 -0.002 0.000 1.190 40 A CA 2.347 54.376 52.037 -0.013 0.000 0.647 40 A CB -1.332 17.655 19.000 -0.023 0.000 0.821 40 A HN 0.674 nan 8.150 nan 0.000 0.457 41 A N -1.263 121.568 122.820 0.019 0.000 1.902 41 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 41 A C 2.322 179.921 177.584 0.024 0.000 1.181 41 A CA 2.357 54.410 52.037 0.025 0.000 0.623 41 A CB -1.312 17.713 19.000 0.042 0.000 0.818 41 A HN 0.481 nan 8.150 nan 0.000 0.443 42 T N 0.407 114.977 114.554 0.026 0.000 2.746 42 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 42 T C 2.221 176.934 174.700 0.023 0.000 1.039 42 T CA 1.604 63.720 62.100 0.026 0.000 1.142 42 T CB -0.496 68.387 68.868 0.026 0.000 0.866 42 T HN 0.601 nan 8.240 nan 0.000 0.444 43 A N 1.423 124.254 122.820 0.018 0.000 1.858 43 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 43 A C 2.349 179.948 177.584 0.025 0.000 1.190 43 A CA 1.240 53.288 52.037 0.019 0.000 0.617 43 A CB -0.952 18.054 19.000 0.010 0.000 0.827 43 A HN 0.453 nan 8.150 nan 0.000 0.443 44 L N -0.788 120.447 121.223 0.020 0.000 2.046 44 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 44 L C 2.834 179.724 176.870 0.034 0.000 1.077 44 L CA 1.828 56.687 54.840 0.032 0.000 0.747 44 L CB -1.034 41.039 42.059 0.024 0.000 0.896 44 L HN 0.363 nan 8.230 nan 0.000 0.432 45 T N -0.859 113.710 114.554 0.025 0.000 2.665 45 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 45 T C 2.121 176.838 174.700 0.029 0.000 1.035 45 T CA 1.934 64.049 62.100 0.024 0.000 1.151 45 T CB -0.245 68.638 68.868 0.025 0.000 0.862 45 T HN 0.519 nan 8.240 nan 0.000 0.438 46 S N 1.386 117.103 115.700 0.030 0.000 2.387 46 S HA 0.142 4.612 4.470 -0.000 0.000 0.226 46 S C 2.027 176.648 174.600 0.034 0.000 1.026 46 S CA 0.820 59.038 58.200 0.029 0.000 0.972 46 S CB -0.321 62.895 63.200 0.027 0.000 0.814 46 S HN 0.445 nan 8.310 nan 0.000 0.477 47 A N 0.755 123.600 122.820 0.041 0.000 2.291 47 A HA 0.718 5.038 4.320 -0.000 0.000 0.220 47 A C 2.050 179.667 177.584 0.056 0.000 1.262 47 A CA 0.771 52.838 52.037 0.050 0.000 0.867 47 A CB -1.088 17.949 19.000 0.061 0.000 0.888 47 A HN 0.779 nan 8.150 nan 0.000 0.487 48 A N 0.864 123.712 122.820 0.046 0.000 1.884 48 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 48 A C 1.777 179.387 177.584 0.043 0.000 1.197 48 A CA 2.104 54.167 52.037 0.044 0.000 0.637 48 A CB -0.461 18.558 19.000 0.032 0.000 0.827 48 A HN 0.501 nan 8.150 nan 0.000 0.450 49 D N -0.271 120.150 120.400 0.035 0.000 2.091 49 D HA 0.037 4.677 4.640 -0.000 0.000 0.199 49 D C 2.322 178.642 176.300 0.033 0.000 0.980 49 D CA 1.466 55.483 54.000 0.027 0.000 0.831 49 D CB -0.810 40.002 40.800 0.020 0.000 0.987 49 D HN 0.419 nan 8.370 nan 0.000 0.460 50 A N 1.280 124.127 122.820 0.044 0.000 1.903 50 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 50 A C 2.426 180.067 177.584 0.095 0.000 1.191 50 A CA 1.373 53.447 52.037 0.060 0.000 0.638 50 A CB -1.044 17.995 19.000 0.065 0.000 0.823 50 A HN 0.216 nan 8.150 nan 0.000 0.451 51 L N -0.885 120.406 121.223 0.113 0.000 2.046 51 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 51 L C 2.519 179.457 176.870 0.113 0.000 1.077 51 L CA 1.299 56.245 54.840 0.177 0.000 0.747 51 L CB -0.459 41.693 42.059 0.155 0.000 0.896 51 L HN 0.419 nan 8.230 nan 0.000 0.432 52 I N -0.977 119.621 120.570 0.047 0.000 2.133 52 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 52 I C 2.623 178.692 176.117 -0.081 0.000 1.074 52 I CA 1.286 62.583 61.300 -0.006 0.000 1.342 52 I CB -0.340 37.660 38.000 0.000 0.000 1.053 52 I HN 0.171 nan 8.210 nan 0.000 0.404 53 S N 1.127 116.788 115.700 -0.065 0.000 2.353 53 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 53 S C 2.209 176.683 174.600 -0.210 0.000 1.035 53 S CA 1.350 59.487 58.200 -0.104 0.000 1.025 53 S CB -1.290 61.878 63.200 -0.053 0.000 0.902 53 S HN 0.619 nan 8.310 nan 0.000 0.440 54 G N 1.979 110.663 108.800 -0.193 0.000 2.599 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 54 G C 1.616 175.863 174.900 -1.090 0.000 1.193 54 G CA 1.451 46.279 45.100 -0.453 0.000 0.778 54 G HN 0.658 nan 8.290 nan 0.000 0.589 55 A N 1.055 123.361 122.820 -0.857 0.000 1.877 55 A HA 0.251 4.571 4.320 -0.000 0.000 0.216 55 A C 2.900 180.152 177.584 -0.553 0.000 1.186 55 A CA 2.597 54.215 52.037 -0.699 0.000 0.620 55 A CB -1.027 17.869 19.000 -0.172 0.000 0.822 55 A HN 1.059 nan 8.150 nan 0.000 0.443 56 A N -1.115 121.420 122.820 -0.474 0.000 1.892 56 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 56 A C 2.152 179.111 177.584 -1.042 0.000 1.188 56 A CA 2.378 54.013 52.037 -0.669 0.000 0.631 56 A CB -0.630 18.107 19.000 -0.439 0.000 0.822 56 A HN 0.508 nan 8.150 nan 0.000 0.447 57 Q N -0.548 118.877 119.800 -0.625 0.000 2.170 57 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 57 Q C 2.087 177.873 176.000 -0.356 0.000 0.976 57 Q CA 1.813 57.386 55.803 -0.382 0.000 0.858 57 Q CB -0.629 27.981 28.738 -0.214 0.000 0.907 57 Q HN 0.616 nan 8.270 nan 0.000 0.433 58 A N -0.901 121.649 122.820 -0.450 0.000 1.877 58 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 58 A C 2.226 179.672 177.584 -0.229 0.000 1.186 58 A CA 1.631 53.488 52.037 -0.299 0.000 0.620 58 A CB -0.796 18.020 19.000 -0.308 0.000 0.822 58 A HN 0.243 nan 8.150 nan 0.000 0.443 59 V N -0.819 118.910 119.914 -0.307 0.000 2.261 59 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 59 V C 2.452 178.487 176.094 -0.099 0.000 1.047 59 V CA 2.009 64.214 62.300 -0.158 0.000 1.015 59 V CB -1.302 30.358 31.823 -0.272 0.000 0.642 59 V HN 0.647 nan 8.190 nan 0.000 0.446 60 Y N 1.206 121.404 120.300 -0.171 0.000 2.193 60 Y HA -0.201 4.349 4.550 -0.000 0.000 0.285 60 Y C 2.520 178.322 175.900 -0.163 0.000 1.166 60 Y CA 0.976 58.959 58.100 -0.195 0.000 1.181 60 Y CB -1.390 36.959 38.460 -0.186 0.000 0.976 60 Y HN 0.336 nan 8.280 nan 0.000 0.520 61 N N -0.663 118.016 118.700 -0.035 0.000 2.106 61 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 61 N C 2.199 177.618 175.510 -0.153 0.000 1.029 61 N CA 1.437 54.441 53.050 -0.077 0.000 0.848 61 N CB -0.744 37.695 38.487 -0.080 0.000 1.007 61 N HN 0.267 nan 8.380 nan 0.000 0.423 62 S N -0.370 115.173 115.700 -0.263 0.000 2.382 62 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 62 S C 0.084 174.239 174.600 -0.742 0.000 1.027 62 S CA 0.917 58.778 58.200 -0.565 0.000 0.991 62 S CB -0.095 62.629 63.200 -0.794 0.000 0.823 62 S HN 0.228 nan 8.310 nan 0.000 0.469 63 F N 1.219 121.111 119.950 -0.097 0.000 2.523 63 F HA 0.430 4.957 4.527 -0.000 0.000 0.322 63 F C -1.966 173.606 175.800 -0.381 0.000 1.361 63 F CA -2.233 55.623 58.000 -0.241 0.000 1.151 63 F CB 1.299 40.022 39.000 -0.462 0.000 1.391 63 F HN 0.049 nan 8.300 nan 0.000 0.566 64 P HA -0.228 nan 4.420 nan 0.000 0.220 64 P C 1.641 178.876 177.300 -0.108 0.000 1.148 64 P CA 1.487 64.547 63.100 -0.066 0.000 0.803 64 P CB -0.243 31.453 31.700 -0.008 0.000 0.782 65 Y N 0.680 120.970 120.300 -0.017 0.000 2.241 65 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 65 Y C 2.113 177.887 175.900 -0.211 0.000 1.166 65 Y CA 1.676 59.717 58.100 -0.098 0.000 1.203 65 Y CB -2.692 35.730 38.460 -0.062 0.000 0.977 65 Y HN -0.019 nan 8.280 nan 0.000 0.529 66 T N -2.365 111.766 114.554 -0.705 0.000 2.996 66 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 66 T C 1.330 175.816 174.700 -0.356 0.000 1.126 66 T CA 1.433 63.212 62.100 -0.534 0.000 1.103 66 T CB -1.030 67.352 68.868 -0.811 0.000 0.870 66 T HN 0.683 nan 8.240 nan 0.000 0.528 67 T N -2.121 112.234 114.554 -0.331 0.000 3.054 67 T HA 0.227 4.577 4.350 -0.000 0.000 0.255 67 T C 1.878 176.452 174.700 -0.210 0.000 1.035 67 T CA 0.167 62.071 62.100 -0.326 0.000 0.941 67 T CB -0.586 68.053 68.868 -0.381 0.000 1.026 67 T HN 0.732 nan 8.240 nan 0.000 0.533 68 C N -0.348 118.848 119.300 -0.174 0.000 2.937 68 C HA 0.561 5.021 4.460 -0.000 0.000 0.426 68 C C 1.082 175.993 174.990 -0.132 0.000 1.321 68 C CA -0.895 58.049 59.018 -0.124 0.000 2.082 68 C CB -1.024 26.666 27.740 -0.083 0.000 2.834 68 C HN 0.394 nan 8.230 nan 0.000 0.593 69 M N 3.134 122.594 119.600 -0.232 0.000 2.251 69 M HA 0.115 4.595 4.480 -0.000 0.000 0.343 69 M C 0.164 176.409 176.300 -0.091 0.000 1.245 69 M CA 1.024 56.153 55.300 -0.285 0.000 1.061 69 M CB 0.466 32.626 32.600 -0.735 0.000 1.723 69 M HN 0.419 nan 8.290 nan 0.000 0.449 70 Q N 1.893 121.695 119.800 0.002 0.000 2.417 70 Q HA 0.581 4.921 4.340 -0.000 0.000 0.241 70 Q C 0.344 176.472 176.000 0.214 0.000 1.008 70 Q CA 0.315 56.167 55.803 0.082 0.000 0.901 70 Q CB 1.091 29.861 28.738 0.054 0.000 1.259 70 Q HN 0.956 nan 8.270 nan 0.000 0.489 71 G N 1.333 110.246 108.800 0.188 0.000 2.587 71 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 71 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 71 G C -2.456 172.560 174.900 0.192 0.000 1.236 71 G CA -0.693 44.526 45.100 0.198 0.000 0.820 71 G HN 0.408 nan 8.290 nan 0.000 0.645 72 P HA 0.032 nan 4.420 nan 0.000 0.227 72 P C 1.517 178.857 177.300 0.067 0.000 1.161 72 P CA 1.191 64.348 63.100 0.096 0.000 0.788 72 P CB 0.025 31.790 31.700 0.109 0.000 0.822 73 N N -1.320 117.366 118.700 -0.024 0.000 2.515 73 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 73 N C 0.059 175.458 175.510 -0.184 0.000 1.109 73 N CA 0.593 53.572 53.050 -0.118 0.000 0.903 73 N CB -0.681 37.674 38.487 -0.221 0.000 0.969 73 N HN 0.174 nan 8.380 nan 0.000 0.450 74 Y N -0.194 120.170 120.300 0.106 0.000 2.602 74 Y HA 0.645 5.195 4.550 -0.000 0.000 0.330 74 Y C 0.640 176.486 175.900 -0.091 0.000 1.114 74 Y CA -1.419 56.664 58.100 -0.030 0.000 1.182 74 Y CB 1.266 39.719 38.460 -0.012 0.000 1.305 74 Y HN 0.007 nan 8.280 nan 0.000 0.502 75 A N 0.196 123.007 122.820 -0.015 0.000 3.003 75 A HA 0.566 4.886 4.320 -0.000 0.000 0.301 75 A C 1.266 178.730 177.584 -0.200 0.000 1.280 75 A CA 0.312 52.264 52.037 -0.142 0.000 0.973 75 A CB -1.102 17.740 19.000 -0.263 0.000 1.110 75 A HN 0.801 nan 8.150 nan 0.000 0.590 76 A N 0.219 122.979 122.820 -0.101 0.000 2.066 76 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 76 A C 0.943 178.469 177.584 -0.095 0.000 1.157 76 A CA 1.189 53.156 52.037 -0.117 0.000 0.670 76 A CB -0.227 18.728 19.000 -0.075 0.000 0.804 76 A HN 0.633 nan 8.150 nan 0.000 0.453 77 D N -2.662 117.700 120.400 -0.063 0.000 2.487 77 D HA 0.370 5.010 4.640 -0.000 0.000 0.262 77 D C 0.696 176.959 176.300 -0.061 0.000 1.130 77 D CA -0.549 53.420 54.000 -0.050 0.000 1.038 77 D CB 0.228 41.016 40.800 -0.019 0.000 1.142 77 D HN -0.063 nan 8.370 nan 0.000 0.575 78 Q N -0.438 119.335 119.800 -0.044 0.000 2.123 78 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 78 Q C 2.007 177.990 176.000 -0.027 0.000 0.966 78 Q CA 1.450 57.229 55.803 -0.040 0.000 0.845 78 Q CB -0.130 28.591 28.738 -0.029 0.000 0.907 78 Q HN 0.526 nan 8.270 nan 0.000 0.439 79 R N -0.776 119.714 120.500 -0.017 0.000 2.112 79 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 79 R C 1.954 178.250 176.300 -0.007 0.000 1.137 79 R CA 1.901 57.997 56.100 -0.007 0.000 0.944 79 R CB -0.815 29.487 30.300 0.004 0.000 0.857 79 R HN 0.449 nan 8.270 nan 0.000 0.435 80 G N 0.190 108.984 108.800 -0.011 0.000 2.396 80 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 80 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 80 G C 1.422 176.312 174.900 -0.016 0.000 1.166 80 G CA 0.512 45.608 45.100 -0.007 0.000 0.793 80 G HN 0.224 nan 8.290 nan 0.000 0.533 81 K N 0.649 121.022 120.400 -0.045 0.000 2.113 81 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 81 K C 2.044 178.656 176.600 0.019 0.000 1.047 81 K CA 1.653 57.924 56.287 -0.028 0.000 0.928 81 K CB -0.098 32.358 32.500 -0.075 0.000 0.716 81 K HN 0.180 nan 8.250 nan 0.000 0.446 82 D N -0.096 120.301 120.400 -0.005 0.000 2.103 82 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 82 D C 1.720 178.006 176.300 -0.024 0.000 0.978 82 D CA 0.843 54.836 54.000 -0.012 0.000 0.829 82 D CB -0.021 40.769 40.800 -0.016 0.000 0.981 82 D HN 0.067 nan 8.370 nan 0.000 0.464 83 K N 0.678 121.068 120.400 -0.017 0.000 2.044 83 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 83 K C 2.330 178.927 176.600 -0.005 0.000 1.049 83 K CA 0.579 56.854 56.287 -0.020 0.000 0.927 83 K CB -1.044 31.456 32.500 -0.001 0.000 0.713 83 K HN 0.224 nan 8.250 nan 0.000 0.443 84 C N 0.822 120.137 119.300 0.025 0.000 2.432 84 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 84 C C 2.898 177.891 174.990 0.005 0.000 1.249 84 C CA 1.212 60.253 59.018 0.039 0.000 1.725 84 C CB -0.985 26.795 27.740 0.067 0.000 2.028 84 C HN 0.552 nan 8.230 nan 0.000 0.477 85 A N 0.281 123.094 122.820 -0.012 0.000 1.877 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 85 A C 2.340 179.870 177.584 -0.090 0.000 1.186 85 A CA 1.792 53.803 52.037 -0.042 0.000 0.620 85 A CB -0.864 18.118 19.000 -0.030 0.000 0.822 85 A HN 0.726 nan 8.150 nan 0.000 0.443 86 R N -0.206 120.205 120.500 -0.148 0.000 2.136 86 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 86 R C 1.621 177.601 176.300 -0.532 0.000 1.131 86 R CA 2.456 58.344 56.100 -0.353 0.000 0.937 86 R CB -0.587 29.512 30.300 -0.335 0.000 0.863 86 R HN 0.517 nan 8.270 nan 0.000 0.435 87 D N 0.094 120.352 120.400 -0.237 0.000 2.097 87 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 87 D C 1.969 178.419 176.300 0.250 0.000 0.989 87 D CA 1.412 55.423 54.000 0.019 0.000 0.827 87 D CB -0.282 40.731 40.800 0.356 0.000 0.966 87 D HN 0.364 nan 8.370 nan 0.000 0.456 88 I N 1.019 121.713 120.570 0.207 0.000 2.208 88 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 88 I C 2.566 178.791 176.117 0.181 0.000 1.097 88 I CA 1.376 62.805 61.300 0.215 0.000 1.363 88 I CB -0.671 37.367 38.000 0.064 0.000 1.051 88 I HN 0.038 nan 8.210 nan 0.000 0.413 89 G N 0.504 109.335 108.800 0.051 0.000 2.513 89 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 89 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 89 G C 1.469 176.459 174.900 0.150 0.000 1.160 89 G CA 0.914 46.038 45.100 0.039 0.000 0.767 89 G HN 0.221 nan 8.290 nan 0.000 0.571 90 Y N 0.026 120.365 120.300 0.065 0.000 2.097 90 Y HA -0.107 4.443 4.550 -0.000 0.000 0.282 90 Y C 2.693 178.576 175.900 -0.027 0.000 1.152 90 Y CA 0.534 58.628 58.100 -0.011 0.000 1.136 90 Y CB -1.388 37.043 38.460 -0.049 0.000 0.975 90 Y HN 0.286 nan 8.280 nan 0.000 0.498 91 Y N -0.781 119.631 120.300 0.186 0.000 2.081 91 Y HA -0.272 4.278 4.550 -0.000 0.000 0.280 91 Y C 2.542 178.489 175.900 0.079 0.000 1.163 91 Y CA 1.634 59.808 58.100 0.124 0.000 1.135 91 Y CB -0.933 37.611 38.460 0.138 0.000 0.970 91 Y HN 0.098 nan 8.280 nan 0.000 0.498 92 L N 0.401 121.762 121.223 0.230 0.000 2.046 92 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 92 L C 2.484 179.360 176.870 0.010 0.000 1.077 92 L CA 1.706 56.622 54.840 0.127 0.000 0.747 92 L CB -0.687 41.439 42.059 0.110 0.000 0.896 92 L HN 0.104 nan 8.230 nan 0.000 0.432 93 R N -1.191 119.281 120.500 -0.047 0.000 2.083 93 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 93 R C 2.175 178.173 176.300 -0.503 0.000 1.137 93 R CA 2.004 57.942 56.100 -0.269 0.000 0.951 93 R CB -0.177 29.986 30.300 -0.228 0.000 0.851 93 R HN 0.292 nan 8.270 nan 0.000 0.434 94 M N 0.121 119.559 119.600 -0.270 0.000 2.106 94 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 94 M C 2.294 178.537 176.300 -0.095 0.000 1.068 94 M CA 1.351 56.573 55.300 -0.130 0.000 1.100 94 M CB -0.822 31.760 32.600 -0.030 0.000 1.351 94 M HN 0.107 nan 8.290 nan 0.000 0.404 95 V N 0.642 120.526 119.914 -0.050 0.000 2.407 95 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 95 V C 2.694 178.748 176.094 -0.067 0.000 1.055 95 V CA 2.243 64.529 62.300 -0.023 0.000 1.049 95 V CB -1.624 30.257 31.823 0.097 0.000 0.662 95 V HN 0.637 nan 8.190 nan 0.000 0.455 96 T N -2.405 112.101 114.554 -0.080 0.000 2.821 96 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 96 T C 1.893 176.612 174.700 0.031 0.000 1.046 96 T CA 1.425 63.501 62.100 -0.041 0.000 1.139 96 T CB -0.529 68.303 68.868 -0.060 0.000 0.871 96 T HN 0.367 nan 8.240 nan 0.000 0.454 97 Y N 1.345 121.611 120.300 -0.058 0.000 2.181 97 Y HA -0.012 4.538 4.550 -0.000 0.000 0.288 97 Y C 3.229 179.027 175.900 -0.170 0.000 1.146 97 Y CA -0.626 57.430 58.100 -0.073 0.000 1.164 97 Y CB -1.489 36.954 38.460 -0.027 0.000 0.982 97 Y HN 0.346 nan 8.280 nan 0.000 0.515 98 C N -0.169 119.037 119.300 -0.157 0.000 2.413 98 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 98 C C 2.928 177.661 174.990 -0.429 0.000 1.236 98 C CA 0.822 59.504 59.018 -0.561 0.000 1.735 98 C CB -1.495 25.465 27.740 -1.300 0.000 2.031 98 C HN 0.486 nan 8.230 nan 0.000 0.474 99 L N 0.171 121.263 121.223 -0.218 0.000 2.046 99 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 99 L C 2.436 179.324 176.870 0.030 0.000 1.077 99 L CA 1.527 56.383 54.840 0.026 0.000 0.747 99 L CB -0.486 41.617 42.059 0.074 0.000 0.896 99 L HN 0.372 nan 8.230 nan 0.000 0.432 100 I N -0.303 120.280 120.570 0.021 0.000 2.252 100 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 100 I C 2.659 178.780 176.117 0.007 0.000 1.102 100 I CA 1.204 62.525 61.300 0.034 0.000 1.385 100 I CB -0.367 37.669 38.000 0.061 0.000 1.064 100 I HN 0.187 nan 8.210 nan 0.000 0.414 101 A N 0.146 122.948 122.820 -0.030 0.000 2.067 101 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 101 A C 1.934 179.489 177.584 -0.048 0.000 1.156 101 A CA 1.027 53.032 52.037 -0.053 0.000 0.683 101 A CB -0.659 18.287 19.000 -0.090 0.000 0.808 101 A HN 0.581 nan 8.150 nan 0.000 0.455 102 G N -2.493 106.296 108.800 -0.018 0.000 2.147 102 G HA2 0.204 4.164 3.960 -0.000 0.000 0.244 102 G HA3 0.204 4.164 3.960 -0.000 0.000 0.244 102 G C 0.586 175.516 174.900 0.049 0.000 1.005 102 G CA 0.473 45.593 45.100 0.033 0.000 0.713 102 G HN 1.838 nan 8.290 nan 0.000 0.515 103 G N -2.466 106.334 108.800 0.000 0.000 2.623 103 G HA2 0.696 4.656 3.960 -0.000 0.000 0.290 103 G HA3 0.696 4.656 3.960 -0.000 0.000 0.290 103 G C 0.627 175.440 174.900 -0.144 0.000 1.437 103 G CA 0.814 45.912 45.100 -0.003 0.000 0.798 103 G HN 1.223 nan 8.290 nan 0.000 0.488 104 T N -1.976 112.490 114.554 -0.148 0.000 3.118 104 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 104 T C 2.400 176.969 174.700 -0.218 0.000 1.139 104 T CA 1.656 63.578 62.100 -0.297 0.000 1.085 104 T CB -0.238 68.258 68.868 -0.620 0.000 0.934 104 T HN 1.266 nan 8.240 nan 0.000 0.518 105 G N 3.131 111.824 108.800 -0.179 0.000 2.766 105 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.222 105 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.222 105 G C -0.518 174.229 174.900 -0.255 0.000 1.225 105 G CA 1.306 46.297 45.100 -0.181 0.000 0.784 105 G HN 0.485 nan 8.290 nan 0.000 0.631 106 P HA -0.083 nan 4.420 nan 0.000 0.216 106 P C 2.059 179.177 177.300 -0.303 0.000 1.150 106 P CA 1.360 64.225 63.100 -0.391 0.000 0.837 106 P CB -0.135 31.489 31.700 -0.126 0.000 0.786 107 M N -0.842 118.679 119.600 -0.131 0.000 2.200 107 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 107 M C 1.175 177.454 176.300 -0.034 0.000 1.066 107 M CA 1.782 57.057 55.300 -0.042 0.000 1.127 107 M CB -0.414 32.198 32.600 0.020 0.000 1.379 107 M HN -0.188 nan 8.290 nan 0.000 0.420 108 D N 0.372 120.747 120.400 -0.042 0.000 2.123 108 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 108 D C 1.750 177.997 176.300 -0.088 0.000 0.992 108 D CA 1.444 55.439 54.000 -0.009 0.000 0.833 108 D CB -0.137 40.657 40.800 -0.011 0.000 0.954 108 D HN 0.553 nan 8.370 nan 0.000 0.455 109 E N -1.337 118.725 120.200 -0.230 0.000 2.166 109 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 109 E C 1.423 177.937 176.600 -0.143 0.000 0.967 109 E CA 0.233 56.478 56.400 -0.259 0.000 0.840 109 E CB 0.217 29.652 29.700 -0.442 0.000 0.795 109 E HN 0.234 nan 8.360 nan 0.000 0.470 110 Y N -0.326 119.942 120.300 -0.053 0.000 2.448 110 Y HA 0.129 4.679 4.550 -0.000 0.000 0.289 110 Y C 1.795 177.627 175.900 -0.114 0.000 1.114 110 Y CA 0.303 58.355 58.100 -0.081 0.000 1.235 110 Y CB -0.007 38.410 38.460 -0.071 0.000 1.045 110 Y HN 0.087 nan 8.280 nan 0.000 0.554 111 L N -1.813 119.416 121.223 0.009 0.000 2.666 111 L HA 0.195 4.535 4.340 -0.000 0.000 0.184 111 L C 1.740 178.564 176.870 -0.076 0.000 1.092 111 L CA 0.506 55.292 54.840 -0.091 0.000 0.857 111 L CB -0.239 41.688 42.059 -0.221 0.000 1.281 111 L HN -0.090 nan 8.230 nan 0.000 0.489 112 I N 1.504 122.050 120.570 -0.040 0.000 2.252 112 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 112 I C 1.329 177.437 176.117 -0.015 0.000 1.102 112 I CA 0.751 62.040 61.300 -0.017 0.000 1.385 112 I CB -0.300 37.714 38.000 0.023 0.000 1.064 112 I HN 0.261 nan 8.210 nan 0.000 0.414 113 A N 0.900 123.713 122.820 -0.012 0.000 2.476 113 A HA 0.404 4.724 4.320 -0.000 0.000 0.275 113 A C 1.297 178.878 177.584 -0.006 0.000 1.133 113 A CA 0.635 52.668 52.037 -0.008 0.000 0.797 113 A CB -0.828 18.166 19.000 -0.010 0.000 1.081 113 A HN 0.739 nan 8.150 nan 0.000 0.510 114 G N 2.179 110.977 108.800 -0.003 0.000 2.194 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 114 G C 0.907 175.811 174.900 0.005 0.000 0.987 114 G CA 0.503 45.606 45.100 0.004 0.000 0.635 114 G HN 0.926 nan 8.290 nan 0.000 0.520 115 I N 2.018 122.583 120.570 -0.008 0.000 2.151 115 I HA -0.071 4.099 4.170 -0.000 0.000 0.243 115 I C 2.302 178.419 176.117 -0.000 0.000 1.080 115 I CA 2.594 63.886 61.300 -0.014 0.000 1.339 115 I CB -0.250 37.731 38.000 -0.031 0.000 1.039 115 I HN 0.278 nan 8.210 nan 0.000 0.409 116 D N 0.268 120.666 120.400 -0.003 0.000 2.116 116 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 116 D C 2.142 178.447 176.300 0.009 0.000 0.998 116 D CA 1.619 55.617 54.000 -0.003 0.000 0.836 116 D CB -0.287 40.507 40.800 -0.009 0.000 0.951 116 D HN 0.472 nan 8.370 nan 0.000 0.449 117 E N 0.015 120.225 120.200 0.016 0.000 2.110 117 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 117 E C 2.295 178.935 176.600 0.068 0.000 0.988 117 E CA 0.398 56.814 56.400 0.027 0.000 0.804 117 E CB 0.024 29.739 29.700 0.025 0.000 0.745 117 E HN 0.047 nan 8.360 nan 0.000 0.458 118 V N 1.694 121.666 119.914 0.097 0.000 2.295 118 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 118 V C 1.737 177.958 176.094 0.212 0.000 1.049 118 V CA 1.817 64.235 62.300 0.195 0.000 1.024 118 V CB -0.452 31.443 31.823 0.121 0.000 0.648 118 V HN 0.303 nan 8.190 nan 0.000 0.447 119 N N -0.276 118.485 118.700 0.102 0.000 2.188 119 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 119 N C 1.948 177.486 175.510 0.046 0.000 1.018 119 N CA 1.051 54.146 53.050 0.076 0.000 0.858 119 N CB -0.394 38.102 38.487 0.015 0.000 0.989 119 N HN 0.375 nan 8.380 nan 0.000 0.426 120 R N 0.564 121.078 120.500 0.023 0.000 2.062 120 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 120 R C 1.717 178.005 176.300 -0.020 0.000 1.136 120 R CA 1.502 57.596 56.100 -0.010 0.000 0.948 120 R CB -0.465 29.825 30.300 -0.017 0.000 0.845 120 R HN 0.152 nan 8.270 nan 0.000 0.430 121 T N 0.449 114.989 114.554 -0.023 0.000 2.665 121 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 121 T C 1.275 175.820 174.700 -0.257 0.000 1.035 121 T CA 1.715 63.721 62.100 -0.156 0.000 1.151 121 T CB -0.250 68.492 68.868 -0.210 0.000 0.862 121 T HN 0.191 nan 8.240 nan 0.000 0.438 122 F N 0.680 120.625 119.950 -0.008 0.000 2.727 122 F HA 0.295 4.822 4.527 0.000 0.000 0.302 122 F C 0.934 176.719 175.800 -0.025 0.000 1.097 122 F CA -0.252 57.746 58.000 -0.002 0.000 1.330 122 F CB -0.150 38.864 39.000 0.023 0.000 1.084 122 F HN 0.104 nan 8.300 nan 0.000 0.578 123 E N 1.087 121.334 120.200 0.078 0.000 2.340 123 E HA -0.208 4.142 4.350 -0.000 0.000 0.240 123 E C -0.804 175.754 176.600 -0.070 0.000 1.154 123 E CA -0.025 56.365 56.400 -0.016 0.000 0.717 123 E CB -1.545 28.137 29.700 -0.031 0.000 1.250 123 E HN 0.330 nan 8.360 nan 0.000 0.386 124 L N 0.175 121.362 121.223 -0.060 0.000 2.322 124 L HA 0.452 4.792 4.340 -0.000 0.000 0.279 124 L C 0.632 177.175 176.870 -0.545 0.000 1.036 124 L CA -0.618 54.105 54.840 -0.195 0.000 0.807 124 L CB 1.768 43.938 42.059 0.184 0.000 1.226 124 L HN 0.000 nan 8.230 nan 0.000 0.433 125 S N 1.984 116.828 115.700 -1.427 0.000 2.480 125 S HA 0.394 4.864 4.470 -0.000 0.000 0.286 125 S C -1.810 172.407 174.600 -0.639 0.000 1.180 125 S CA -1.454 56.066 58.200 -1.133 0.000 1.075 125 S CB 1.428 63.726 63.200 -1.503 0.000 0.996 125 S HN 0.361 nan 8.310 nan 0.000 0.487 126 P HA -0.043 nan 4.420 nan 0.000 0.218 126 P C 1.441 178.719 177.300 -0.036 0.000 1.149 126 P CA 0.909 63.995 63.100 -0.024 0.000 0.817 126 P CB 0.051 31.730 31.700 -0.036 0.000 0.785 127 S N -1.423 114.174 115.700 -0.170 0.000 2.392 127 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 127 S C 1.521 176.123 174.600 0.002 0.000 1.041 127 S CA 1.176 59.338 58.200 -0.063 0.000 1.026 127 S CB -0.980 62.169 63.200 -0.085 0.000 0.845 127 S HN 0.234 nan 8.310 nan 0.000 0.465 128 W N 0.685 121.765 121.300 -0.366 0.000 2.355 128 W HA -0.010 4.650 4.660 0.000 0.000 0.309 128 W C 2.068 178.422 176.519 -0.275 0.000 1.206 128 W CA 0.199 57.277 57.345 -0.445 0.000 1.284 128 W CB -1.701 27.398 29.460 -0.602 0.000 1.145 128 W HN 0.399 nan 8.180 nan 0.000 0.502 129 Y N 0.028 120.381 120.300 0.088 0.000 2.242 129 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 129 Y C 2.507 178.343 175.900 -0.107 0.000 1.137 129 Y CA 1.216 59.258 58.100 -0.097 0.000 1.181 129 Y CB -1.233 37.088 38.460 -0.231 0.000 0.989 129 Y HN -0.175 nan 8.280 nan 0.000 0.527 130 I N -0.047 120.594 120.570 0.118 0.000 2.248 130 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 130 I C 2.432 178.618 176.117 0.116 0.000 1.107 130 I CA 1.777 63.135 61.300 0.097 0.000 1.373 130 I CB -0.216 37.848 38.000 0.107 0.000 1.055 130 I HN 0.185 nan 8.210 nan 0.000 0.418 131 E N 1.293 121.596 120.200 0.173 0.000 2.106 131 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 131 E C 2.094 178.755 176.600 0.101 0.000 0.984 131 E CA 1.496 57.997 56.400 0.168 0.000 0.806 131 E CB -0.135 29.735 29.700 0.283 0.000 0.750 131 E HN 0.413 nan 8.360 nan 0.000 0.458 132 A N 0.465 123.314 122.820 0.048 0.000 1.902 132 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 132 A C 2.263 179.898 177.584 0.086 0.000 1.181 132 A CA 1.565 53.609 52.037 0.012 0.000 0.623 132 A CB -0.743 18.226 19.000 -0.051 0.000 0.818 132 A HN 0.337 nan 8.150 nan 0.000 0.443 133 L N -0.892 120.366 121.223 0.057 0.000 2.056 133 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 133 L C 2.526 179.460 176.870 0.106 0.000 1.078 133 L CA 1.554 56.445 54.840 0.085 0.000 0.749 133 L CB -0.488 41.608 42.059 0.061 0.000 0.901 133 L HN 0.295 nan 8.230 nan 0.000 0.433 134 K N -0.528 119.930 120.400 0.096 0.000 2.113 134 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 134 K C 2.193 178.833 176.600 0.067 0.000 1.047 134 K CA 1.942 58.275 56.287 0.077 0.000 0.928 134 K CB -0.327 32.219 32.500 0.076 0.000 0.716 134 K HN 0.218 nan 8.250 nan 0.000 0.446 135 Y N 1.313 121.606 120.300 -0.012 0.000 2.200 135 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 135 Y C 1.809 177.693 175.900 -0.026 0.000 1.137 135 Y CA 1.334 59.417 58.100 -0.030 0.000 1.163 135 Y CB -0.042 38.395 38.460 -0.040 0.000 0.988 135 Y HN -0.042 nan 8.280 nan 0.000 0.518 136 I N 0.077 120.732 120.570 0.141 0.000 2.315 136 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 136 I C 2.269 178.373 176.117 -0.023 0.000 1.117 136 I CA 1.399 62.758 61.300 0.098 0.000 1.404 136 I CB -0.391 37.723 38.000 0.191 0.000 1.071 136 I HN 0.174 nan 8.210 nan 0.000 0.419 137 K N 1.056 121.442 120.400 -0.023 0.000 2.009 137 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 137 K C 2.240 178.580 176.600 -0.434 0.000 1.049 137 K CA 1.718 57.922 56.287 -0.138 0.000 0.929 137 K CB -0.310 32.174 32.500 -0.027 0.000 0.714 137 K HN 0.302 nan 8.250 nan 0.000 0.440 138 A N 1.257 123.879 122.820 -0.331 0.000 2.067 138 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 138 A C 1.364 178.690 177.584 -0.429 0.000 1.158 138 A CA 1.347 53.178 52.037 -0.343 0.000 0.661 138 A CB -0.101 18.732 19.000 -0.278 0.000 0.801 138 A HN 0.279 nan 8.150 nan 0.000 0.452 139 N N -1.318 117.072 118.700 -0.516 0.000 2.170 139 N HA 0.032 4.772 4.740 -0.000 0.000 0.222 139 N C 0.827 176.210 175.510 -0.213 0.000 1.218 139 N CA 0.654 53.453 53.050 -0.417 0.000 0.889 139 N CB 0.151 38.249 38.487 -0.649 0.000 1.083 139 N HN 0.826 nan 8.380 nan 0.000 0.520 140 H N -0.253 118.764 119.070 -0.087 0.000 2.428 140 H HA 0.204 4.760 4.556 -0.000 0.000 0.296 140 H C 1.453 176.769 175.328 -0.020 0.000 1.062 140 H CA 1.124 57.156 56.048 -0.027 0.000 1.350 140 H CB -0.540 29.223 29.762 0.002 0.000 1.403 140 H HN 0.079 nan 8.280 nan 0.000 0.533 141 G N 0.384 109.292 108.800 0.180 0.000 2.160 141 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 141 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 141 G C -0.101 174.912 174.900 0.188 0.000 1.008 141 G CA 0.404 45.584 45.100 0.133 0.000 0.724 141 G HN 0.472 nan 8.290 nan 0.000 0.514 142 L N -0.219 121.201 121.223 0.328 0.000 2.421 142 L HA 0.755 5.095 4.340 -0.000 0.000 0.263 142 L C 0.881 177.816 176.870 0.109 0.000 1.122 142 L CA -0.293 54.614 54.840 0.112 0.000 0.804 142 L CB 1.338 43.353 42.059 -0.074 0.000 1.150 142 L HN 0.312 nan 8.230 nan 0.000 0.457 143 A N 0.729 123.580 122.820 0.052 0.000 2.313 143 A HA 0.829 5.149 4.320 -0.000 0.000 0.323 143 A C 0.445 178.045 177.584 0.026 0.000 1.133 143 A CA 0.089 52.150 52.037 0.041 0.000 0.847 143 A CB 0.902 19.919 19.000 0.028 0.000 1.308 143 A HN 0.949 nan 8.150 nan 0.000 0.475 144 G N 0.558 109.371 108.800 0.022 0.000 2.602 144 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.306 144 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.306 144 G C 0.420 175.324 174.900 0.007 0.000 1.301 144 G CA 0.943 46.050 45.100 0.013 0.000 0.974 144 G HN 0.746 nan 8.290 nan 0.000 0.547 145 D N 0.447 120.849 120.400 0.002 0.000 2.149 145 D HA 0.057 4.697 4.640 -0.000 0.000 0.198 145 D C 2.786 179.080 176.300 -0.010 0.000 0.990 145 D CA 2.232 56.230 54.000 -0.004 0.000 0.839 145 D CB -0.804 39.996 40.800 0.001 0.000 0.948 145 D HN 0.801 nan 8.370 nan 0.000 0.460 146 A N 1.103 123.917 122.820 -0.010 0.000 1.883 146 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 146 A C 2.326 179.870 177.584 -0.066 0.000 1.186 146 A CA 2.533 54.554 52.037 -0.027 0.000 0.624 146 A CB -0.884 18.100 19.000 -0.026 0.000 0.822 146 A HN 0.252 nan 8.150 nan 0.000 0.444 147 A N -0.141 122.652 122.820 -0.045 0.000 1.851 147 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 147 A C 2.578 180.161 177.584 -0.001 0.000 1.195 147 A CA 2.565 54.590 52.037 -0.020 0.000 0.622 147 A CB -1.318 17.734 19.000 0.087 0.000 0.831 147 A HN 1.238 nan 8.150 nan 0.000 0.444 148 A N -0.864 121.955 122.820 -0.002 0.000 1.940 148 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 148 A C 2.057 179.604 177.584 -0.062 0.000 1.176 148 A CA 1.957 53.985 52.037 -0.016 0.000 0.631 148 A CB -0.522 18.468 19.000 -0.017 0.000 0.814 148 A HN 0.695 nan 8.150 nan 0.000 0.446 149 E N -0.480 119.674 120.200 -0.076 0.000 2.028 149 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 149 E C 2.326 178.828 176.600 -0.164 0.000 0.984 149 E CA 0.796 57.110 56.400 -0.143 0.000 0.800 149 E CB -0.218 29.445 29.700 -0.062 0.000 0.758 149 E HN 0.526 nan 8.360 nan 0.000 0.448 150 A N 1.508 124.306 122.820 -0.038 0.000 1.908 150 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 150 A C 1.890 179.509 177.584 0.059 0.000 1.181 150 A CA 1.814 53.878 52.037 0.045 0.000 0.627 150 A CB -0.724 18.216 19.000 -0.099 0.000 0.818 150 A HN 0.242 nan 8.150 nan 0.000 0.445 151 N N 0.394 119.116 118.700 0.038 0.000 2.104 151 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 151 N C 2.111 177.636 175.510 0.025 0.000 1.024 151 N CA 1.856 54.958 53.050 0.087 0.000 0.853 151 N CB -0.566 37.978 38.487 0.096 0.000 1.008 151 N HN 0.652 nan 8.380 nan 0.000 0.424 152 S N -0.003 115.634 115.700 -0.104 0.000 2.374 152 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 152 S C 1.887 176.410 174.600 -0.130 0.000 1.037 152 S CA 1.080 59.169 58.200 -0.185 0.000 1.024 152 S CB -0.647 62.337 63.200 -0.360 0.000 0.861 152 S HN 0.348 nan 8.310 nan 0.000 0.456 153 Y N 0.997 121.342 120.300 0.075 0.000 2.220 153 Y HA 0.219 4.769 4.550 -0.000 0.000 0.291 153 Y C 2.416 178.429 175.900 0.188 0.000 1.129 153 Y CA 0.104 58.267 58.100 0.104 0.000 1.161 153 Y CB -0.795 37.695 38.460 0.049 0.000 0.997 153 Y HN 0.217 nan 8.280 nan 0.000 0.522 154 L N 0.301 121.699 121.223 0.291 0.000 2.046 154 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 154 L C 1.777 178.770 176.870 0.206 0.000 1.077 154 L CA 1.708 56.693 54.840 0.241 0.000 0.747 154 L CB -1.144 41.035 42.059 0.201 0.000 0.896 154 L HN 0.230 nan 8.230 nan 0.000 0.432 155 D N -2.175 118.329 120.400 0.173 0.000 2.183 155 D HA -0.216 4.424 4.640 -0.000 0.000 0.203 155 D C 2.071 178.473 176.300 0.170 0.000 0.969 155 D CA 0.799 54.882 54.000 0.138 0.000 0.842 155 D CB 0.006 40.863 40.800 0.095 0.000 0.957 155 D HN 0.337 nan 8.370 nan 0.000 0.484 156 Y N 1.989 122.347 120.300 0.096 0.000 2.114 156 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 156 Y C 2.351 178.325 175.900 0.123 0.000 1.143 156 Y CA 1.838 60.002 58.100 0.106 0.000 1.135 156 Y CB -0.395 38.153 38.460 0.147 0.000 0.980 156 Y HN -0.055 nan 8.280 nan 0.000 0.499 157 A N 0.656 123.652 122.820 0.294 0.000 1.884 157 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 157 A C 2.278 179.923 177.584 0.103 0.000 1.197 157 A CA 2.459 54.628 52.037 0.220 0.000 0.637 157 A CB -1.381 17.833 19.000 0.357 0.000 0.827 157 A HN 0.602 nan 8.150 nan 0.000 0.450 158 I N 0.061 120.690 120.570 0.099 0.000 2.151 158 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 158 I C 2.286 178.412 176.117 0.014 0.000 1.080 158 I CA 1.532 62.867 61.300 0.058 0.000 1.339 158 I CB -0.473 37.568 38.000 0.068 0.000 1.039 158 I HN 0.381 nan 8.210 nan 0.000 0.409 159 N N 0.697 119.385 118.700 -0.020 0.000 2.223 159 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 159 N C 1.832 177.278 175.510 -0.107 0.000 1.016 159 N CA 1.549 54.560 53.050 -0.065 0.000 0.863 159 N CB -0.100 38.333 38.487 -0.091 0.000 0.983 159 N HN 0.394 nan 8.380 nan 0.000 0.429 160 A N 0.518 123.246 122.820 -0.155 0.000 2.016 160 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 160 A C 2.011 179.560 177.584 -0.058 0.000 1.162 160 A CA 0.590 52.538 52.037 -0.148 0.000 0.662 160 A CB -0.190 18.705 19.000 -0.174 0.000 0.812 160 A HN 0.190 nan 8.150 nan 0.000 0.450 161 L N -0.113 121.099 121.223 -0.019 0.000 2.628 161 L HA 0.141 4.481 4.340 -0.000 0.000 0.229 161 L C 0.781 177.651 176.870 0.001 0.000 1.137 161 L CA -0.361 54.483 54.840 0.007 0.000 0.909 161 L CB 0.121 42.204 42.059 0.041 0.000 1.137 161 L HN 0.182 nan 8.230 nan 0.000 0.470 162 S N 0.000 115.695 115.700 -0.008 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.200 58.200 0.001 0.000 1.107 162 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517