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_M 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 0.000 176.237 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 K N 2.834 123.181 120.400 -0.089 0.000 2.216 2 K HA -0.002 4.318 4.320 -0.000 0.000 0.252 2 K C -0.287 176.260 176.600 -0.088 0.000 1.335 2 K CA 1.172 57.412 56.287 -0.078 0.000 1.323 2 K CB -0.116 32.346 32.500 -0.064 0.000 0.776 2 K HN 0.561 nan 8.250 nan 0.000 0.491 3 T N 1.572 116.076 114.554 -0.084 0.000 2.900 3 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 3 T C -2.048 172.601 174.700 -0.085 0.000 1.044 3 T CA -2.167 59.881 62.100 -0.087 0.000 0.995 3 T CB 1.848 70.658 68.868 -0.096 0.000 1.072 3 T HN 0.109 nan 8.240 nan 0.000 0.473 4 P HA -0.120 nan 4.420 nan 0.000 0.216 4 P C 1.760 178.994 177.300 -0.110 0.000 1.157 4 P CA 1.115 64.155 63.100 -0.100 0.000 0.880 4 P CB -0.020 31.603 31.700 -0.127 0.000 0.791 5 L N -1.145 119.997 121.223 -0.135 0.000 1.976 5 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 5 L C 2.675 179.501 176.870 -0.073 0.000 1.071 5 L CA 2.674 57.447 54.840 -0.112 0.000 0.746 5 L CB -1.977 40.014 42.059 -0.115 0.000 0.890 5 L HN 0.168 nan 8.230 nan 0.000 0.432 6 T N -3.807 110.705 114.554 -0.071 0.000 2.777 6 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 6 T C 1.545 176.212 174.700 -0.054 0.000 1.040 6 T CA 1.372 63.437 62.100 -0.059 0.000 1.141 6 T CB -0.393 68.439 68.868 -0.061 0.000 0.868 6 T HN 0.137 nan 8.240 nan 0.000 0.444 7 D N 2.017 122.382 120.400 -0.057 0.000 2.106 7 D HA -0.059 4.581 4.640 -0.000 0.000 0.191 7 D C 2.430 178.703 176.300 -0.044 0.000 0.997 7 D CA 1.766 55.737 54.000 -0.049 0.000 0.834 7 D CB -0.730 40.040 40.800 -0.049 0.000 0.956 7 D HN 0.540 nan 8.370 nan 0.000 0.448 8 A N -0.057 122.734 122.820 -0.048 0.000 1.851 8 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 8 A C 2.572 180.134 177.584 -0.037 0.000 1.195 8 A CA 2.018 54.029 52.037 -0.042 0.000 0.622 8 A CB -1.058 17.913 19.000 -0.049 0.000 0.831 8 A HN 0.182 nan 8.150 nan 0.000 0.444 9 V N -0.461 119.430 119.914 -0.040 0.000 2.324 9 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 9 V C 2.808 178.877 176.094 -0.043 0.000 1.060 9 V CA 2.427 64.703 62.300 -0.039 0.000 1.042 9 V CB -0.864 30.936 31.823 -0.039 0.000 0.650 9 V HN 0.620 nan 8.190 nan 0.000 0.450 10 S N -0.446 115.229 115.700 -0.041 0.000 2.356 10 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 10 S C 2.123 176.702 174.600 -0.036 0.000 1.032 10 S CA 2.118 60.294 58.200 -0.040 0.000 1.005 10 S CB -0.357 62.820 63.200 -0.039 0.000 0.867 10 S HN 0.810 nan 8.310 nan 0.000 0.449 11 T N 2.145 116.680 114.554 -0.032 0.000 2.708 11 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 11 T C 2.051 176.734 174.700 -0.028 0.000 1.037 11 T CA 1.245 63.330 62.100 -0.026 0.000 1.146 11 T CB -0.856 67.999 68.868 -0.021 0.000 0.865 11 T HN 0.451 nan 8.240 nan 0.000 0.435 12 A N 2.184 124.986 122.820 -0.030 0.000 1.873 12 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 12 A C 2.194 179.748 177.584 -0.050 0.000 1.193 12 A CA 2.293 54.310 52.037 -0.033 0.000 0.629 12 A CB -1.155 17.825 19.000 -0.033 0.000 0.826 12 A HN 0.479 nan 8.150 nan 0.000 0.447 13 D N -0.404 119.961 120.400 -0.059 0.000 2.123 13 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 13 D C 2.312 178.580 176.300 -0.053 0.000 0.992 13 D CA 1.942 55.901 54.000 -0.069 0.000 0.833 13 D CB -0.160 40.602 40.800 -0.065 0.000 0.954 13 D HN 0.491 nan 8.370 nan 0.000 0.455 14 S N -0.915 114.761 115.700 -0.041 0.000 2.447 14 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 14 S C 1.469 176.053 174.600 -0.027 0.000 1.006 14 S CA 0.740 58.921 58.200 -0.032 0.000 0.957 14 S CB -0.271 62.914 63.200 -0.026 0.000 0.773 14 S HN 0.327 nan 8.310 nan 0.000 0.507 15 Q N 0.363 120.147 119.800 -0.027 0.000 2.188 15 Q HA 0.401 4.741 4.340 -0.000 0.000 0.212 15 Q C 0.940 176.926 176.000 -0.023 0.000 0.846 15 Q CA 0.122 55.914 55.803 -0.019 0.000 0.989 15 Q CB 0.432 29.164 28.738 -0.010 0.000 1.114 15 Q HN 0.625 nan 8.270 nan 0.000 0.488 16 G N 2.572 111.347 108.800 -0.042 0.000 2.379 16 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.297 16 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.297 16 G C -0.200 174.662 174.900 -0.062 0.000 1.004 16 G CA 0.780 45.843 45.100 -0.060 0.000 0.921 16 G HN 0.410 nan 8.290 nan 0.000 0.511 17 R N -1.623 118.843 120.500 -0.057 0.000 2.807 17 R HA 0.744 5.084 4.340 -0.000 0.000 0.276 17 R C -0.274 176.003 176.300 -0.038 0.000 0.979 17 R CA -1.310 54.789 56.100 -0.002 0.000 0.928 17 R CB 1.228 31.556 30.300 0.047 0.000 1.191 17 R HN -0.034 nan 8.270 nan 0.000 0.471 18 F N 1.255 121.198 119.950 -0.012 0.000 2.545 18 F HA 0.092 4.619 4.527 -0.000 0.000 0.348 18 F C 0.995 176.785 175.800 -0.017 0.000 1.163 18 F CA -0.093 57.899 58.000 -0.013 0.000 1.331 18 F CB 0.433 39.425 39.000 -0.012 0.000 1.138 18 F HN 0.224 nan 8.300 nan 0.000 0.602 19 L N 2.618 123.958 121.223 0.195 0.000 2.499 19 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 19 L C 0.594 177.514 176.870 0.085 0.000 1.195 19 L CA -0.053 54.842 54.840 0.092 0.000 0.882 19 L CB 0.127 42.223 42.059 0.062 0.000 1.133 19 L HN 0.742 nan 8.230 nan 0.000 0.483 20 S N 0.933 116.660 115.700 0.045 0.000 2.758 20 S HA 0.230 4.700 4.470 -0.000 0.000 0.292 20 S C 1.263 175.863 174.600 0.000 0.000 1.131 20 S CA -0.106 58.111 58.200 0.028 0.000 0.997 20 S CB 1.572 64.788 63.200 0.027 0.000 1.111 20 S HN 0.703 nan 8.310 nan 0.000 0.552 21 S N 0.482 116.180 115.700 -0.002 0.000 2.402 21 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 21 S C 1.726 176.315 174.600 -0.017 0.000 1.030 21 S CA 2.026 60.219 58.200 -0.012 0.000 1.003 21 S CB -1.826 61.381 63.200 0.012 0.000 0.813 21 S HN 0.800 nan 8.310 nan 0.000 0.477 22 T N 2.265 116.816 114.554 -0.004 0.000 2.635 22 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 22 T C 1.689 176.375 174.700 -0.024 0.000 1.040 22 T CA 2.092 64.190 62.100 -0.003 0.000 1.156 22 T CB -0.574 68.295 68.868 0.002 0.000 0.863 22 T HN 0.602 nan 8.240 nan 0.000 0.430 23 E N 0.440 120.620 120.200 -0.033 0.000 2.208 23 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 23 E C 2.164 178.708 176.600 -0.093 0.000 0.988 23 E CA 0.355 56.727 56.400 -0.048 0.000 0.828 23 E CB -0.246 29.435 29.700 -0.032 0.000 0.763 23 E HN 0.469 nan 8.360 nan 0.000 0.478 24 I N 0.583 121.072 120.570 -0.134 0.000 2.179 24 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 24 I C 2.190 178.058 176.117 -0.414 0.000 1.088 24 I CA 1.373 62.489 61.300 -0.306 0.000 1.357 24 I CB -0.816 36.987 38.000 -0.328 0.000 1.051 24 I HN 0.199 nan 8.210 nan 0.000 0.409 25 Q N 0.609 120.309 119.800 -0.166 0.000 2.077 25 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 25 Q C 2.448 178.472 176.000 0.039 0.000 0.989 25 Q CA 1.995 57.819 55.803 0.035 0.000 0.853 25 Q CB -0.220 28.571 28.738 0.089 0.000 0.907 25 Q HN 0.359 nan 8.270 nan 0.000 0.418 26 V N 0.697 120.597 119.914 -0.023 0.000 2.282 26 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 26 V C 2.207 178.270 176.094 -0.051 0.000 1.057 26 V CA 2.006 64.289 62.300 -0.030 0.000 1.032 26 V CB -1.069 30.725 31.823 -0.049 0.000 0.645 26 V HN 0.479 nan 8.190 nan 0.000 0.447 27 A N -0.786 121.982 122.820 -0.088 0.000 1.930 27 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 27 A C 2.036 179.697 177.584 0.128 0.000 1.175 27 A CA 1.534 53.519 52.037 -0.086 0.000 0.627 27 A CB -0.616 18.426 19.000 0.071 0.000 0.815 27 A HN 0.422 nan 8.150 nan 0.000 0.443 28 F N 0.555 120.598 119.950 0.155 0.000 2.046 28 F HA -0.092 4.435 4.527 0.000 0.000 0.297 28 F C 2.711 178.567 175.800 0.094 0.000 1.123 28 F CA 0.757 58.860 58.000 0.172 0.000 1.199 28 F CB -1.414 37.646 39.000 0.100 0.000 0.972 28 F HN 0.263 nan 8.300 nan 0.000 0.474 29 G N -0.498 108.453 108.800 0.252 0.000 2.574 29 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.220 29 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.220 29 G C 1.790 176.714 174.900 0.040 0.000 1.173 29 G CA 1.540 46.704 45.100 0.107 0.000 0.772 29 G HN 0.262 nan 8.290 nan 0.000 0.585 30 R N 0.172 120.633 120.500 -0.064 0.000 2.082 30 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 30 R C 2.357 178.565 176.300 -0.152 0.000 1.136 30 R CA 1.802 57.781 56.100 -0.201 0.000 0.935 30 R CB -1.067 28.964 30.300 -0.448 0.000 0.842 30 R HN 0.339 nan 8.270 nan 0.000 0.430 31 F N 0.883 120.882 119.950 0.083 0.000 2.216 31 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 31 F C 2.570 178.409 175.800 0.065 0.000 1.085 31 F CA 1.297 59.343 58.000 0.078 0.000 1.326 31 F CB -0.555 38.510 39.000 0.108 0.000 1.027 31 F HN 0.059 nan 8.300 nan 0.000 0.497 32 R N 0.681 121.315 120.500 0.224 0.000 2.073 32 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 32 R C 2.187 178.538 176.300 0.085 0.000 1.134 32 R CA 1.672 57.847 56.100 0.124 0.000 0.952 32 R CB -0.660 29.689 30.300 0.082 0.000 0.850 32 R HN 0.264 nan 8.270 nan 0.000 0.433 33 Q N 0.157 119.995 119.800 0.064 0.000 2.124 33 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 33 Q C 1.821 177.850 176.000 0.048 0.000 0.977 33 Q CA 1.932 57.758 55.803 0.039 0.000 0.850 33 Q CB -0.341 28.408 28.738 0.017 0.000 0.901 33 Q HN 0.382 nan 8.270 nan 0.000 0.429 34 A N 0.441 123.299 122.820 0.065 0.000 1.997 34 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 34 A C 2.258 179.886 177.584 0.073 0.000 1.172 34 A CA 2.613 54.695 52.037 0.075 0.000 0.645 34 A CB -1.255 17.816 19.000 0.119 0.000 0.813 34 A HN 0.499 nan 8.150 nan 0.000 0.454 35 K N -0.588 119.855 120.400 0.072 0.000 1.977 35 K HA 0.018 4.338 4.320 -0.000 0.000 0.218 35 K C 2.531 179.156 176.600 0.042 0.000 1.051 35 K CA 2.467 58.787 56.287 0.054 0.000 0.953 35 K CB -1.674 30.853 32.500 0.046 0.000 0.727 35 K HN 1.128 nan 8.250 nan 0.000 0.445 36 A N 0.879 123.719 122.820 0.034 0.000 1.903 36 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 36 A C 2.860 180.462 177.584 0.030 0.000 1.191 36 A CA 2.548 54.600 52.037 0.024 0.000 0.638 36 A CB -1.502 17.507 19.000 0.015 0.000 0.823 36 A HN 0.876 nan 8.150 nan 0.000 0.451 37 G N -0.376 108.449 108.800 0.042 0.000 2.491 37 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 37 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 37 G C 1.582 176.515 174.900 0.055 0.000 1.180 37 G CA 1.231 46.365 45.100 0.058 0.000 0.774 37 G HN 0.460 nan 8.290 nan 0.000 0.562 38 L N 0.543 121.797 121.223 0.053 0.000 2.072 38 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 38 L C 3.452 180.347 176.870 0.042 0.000 1.079 38 L CA 0.834 55.705 54.840 0.052 0.000 0.752 38 L CB -0.526 41.565 42.059 0.055 0.000 0.906 38 L HN 0.302 nan 8.230 nan 0.000 0.436 39 A N 0.525 123.366 122.820 0.036 0.000 1.873 39 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 39 A C 2.558 180.156 177.584 0.023 0.000 1.193 39 A CA 2.216 54.269 52.037 0.028 0.000 0.629 39 A CB -0.950 18.063 19.000 0.023 0.000 0.826 39 A HN 0.417 nan 8.150 nan 0.000 0.447 40 A N -0.410 122.421 122.820 0.018 0.000 1.917 40 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 40 A C 2.505 180.099 177.584 0.018 0.000 1.182 40 A CA 2.550 54.589 52.037 0.004 0.000 0.633 40 A CB -1.036 17.963 19.000 -0.002 0.000 0.819 40 A HN 1.212 nan 8.150 nan 0.000 0.448 41 A N -0.169 122.673 122.820 0.037 0.000 1.898 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 41 A C 1.888 179.496 177.584 0.040 0.000 1.181 41 A CA 1.755 53.819 52.037 0.045 0.000 0.620 41 A CB -0.739 18.297 19.000 0.060 0.000 0.819 41 A HN 0.644 nan 8.150 nan 0.000 0.442 42 N N 0.292 119.015 118.700 0.038 0.000 2.069 42 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 42 N C 1.906 177.436 175.510 0.033 0.000 1.031 42 N CA 1.631 54.702 53.050 0.036 0.000 0.852 42 N CB -0.301 38.205 38.487 0.032 0.000 1.018 42 N HN 0.481 nan 8.380 nan 0.000 0.423 43 A N 0.903 123.741 122.820 0.029 0.000 1.865 43 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 43 A C 2.156 179.764 177.584 0.040 0.000 1.191 43 A CA 1.153 53.208 52.037 0.031 0.000 0.623 43 A CB -0.933 18.081 19.000 0.024 0.000 0.826 43 A HN 0.213 nan 8.150 nan 0.000 0.444 44 L N -0.675 120.571 121.223 0.037 0.000 2.012 44 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 44 L C 2.841 179.740 176.870 0.047 0.000 1.073 44 L CA 1.903 56.773 54.840 0.051 0.000 0.748 44 L CB -1.137 40.950 42.059 0.046 0.000 0.891 44 L HN 0.383 nan 8.230 nan 0.000 0.431 45 T N -0.741 113.836 114.554 0.038 0.000 2.684 45 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 45 T C 2.113 176.835 174.700 0.036 0.000 1.036 45 T CA 1.841 63.961 62.100 0.034 0.000 1.148 45 T CB -0.305 68.584 68.868 0.035 0.000 0.863 45 T HN 0.564 nan 8.240 nan 0.000 0.436 46 S N 1.807 117.529 115.700 0.037 0.000 2.387 46 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 46 S C 2.193 176.817 174.600 0.039 0.000 1.026 46 S CA 0.715 58.936 58.200 0.035 0.000 0.972 46 S CB -0.450 62.768 63.200 0.032 0.000 0.814 46 S HN 0.464 nan 8.310 nan 0.000 0.477 47 A N 1.106 123.954 122.820 0.047 0.000 2.255 47 A HA 0.629 4.949 4.320 -0.000 0.000 0.206 47 A C 2.149 179.769 177.584 0.060 0.000 1.193 47 A CA 0.874 52.944 52.037 0.055 0.000 0.794 47 A CB -1.174 17.865 19.000 0.065 0.000 0.794 47 A HN 0.806 nan 8.150 nan 0.000 0.481 48 A N 0.810 123.660 122.820 0.051 0.000 1.873 48 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 48 A C 1.802 179.415 177.584 0.049 0.000 1.193 48 A CA 2.030 54.097 52.037 0.050 0.000 0.629 48 A CB -0.506 18.516 19.000 0.038 0.000 0.826 48 A HN 0.489 nan 8.150 nan 0.000 0.447 49 D N -0.144 120.280 120.400 0.040 0.000 2.084 49 D HA -0.026 4.614 4.640 -0.000 0.000 0.196 49 D C 2.313 178.637 176.300 0.040 0.000 0.985 49 D CA 1.619 55.639 54.000 0.033 0.000 0.826 49 D CB -0.756 40.059 40.800 0.025 0.000 0.978 49 D HN 0.421 nan 8.370 nan 0.000 0.456 50 A N 0.964 123.814 122.820 0.050 0.000 1.917 50 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 50 A C 2.433 180.077 177.584 0.100 0.000 1.182 50 A CA 1.236 53.312 52.037 0.065 0.000 0.633 50 A CB -0.920 18.120 19.000 0.067 0.000 0.819 50 A HN 0.213 nan 8.150 nan 0.000 0.448 51 L N -0.903 120.388 121.223 0.114 0.000 2.027 51 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 51 L C 2.545 179.493 176.870 0.130 0.000 1.074 51 L CA 1.280 56.227 54.840 0.179 0.000 0.745 51 L CB -0.465 41.687 42.059 0.154 0.000 0.898 51 L HN 0.403 nan 8.230 nan 0.000 0.433 52 I N -0.967 119.640 120.570 0.062 0.000 2.090 52 I HA -0.306 3.865 4.170 -0.000 0.000 0.236 52 I C 2.697 178.777 176.117 -0.062 0.000 1.064 52 I CA 1.266 62.570 61.300 0.008 0.000 1.324 52 I CB -0.393 37.612 38.000 0.008 0.000 1.044 52 I HN 0.140 nan 8.210 nan 0.000 0.399 53 S N 0.807 116.481 115.700 -0.043 0.000 2.378 53 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 53 S C 2.098 176.605 174.600 -0.156 0.000 1.052 53 S CA 1.764 59.922 58.200 -0.070 0.000 1.084 53 S CB -1.086 62.099 63.200 -0.025 0.000 0.950 53 S HN 0.688 nan 8.310 nan 0.000 0.440 54 G N 1.289 110.004 108.800 -0.141 0.000 2.514 54 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 54 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 54 G C 1.607 175.902 174.900 -1.007 0.000 1.198 54 G CA 1.310 46.212 45.100 -0.330 0.000 0.780 54 G HN 0.635 nan 8.290 nan 0.000 0.565 55 A N 1.258 123.545 122.820 -0.889 0.000 1.865 55 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 55 A C 2.900 180.140 177.584 -0.574 0.000 1.191 55 A CA 2.840 54.419 52.037 -0.763 0.000 0.623 55 A CB -1.129 17.763 19.000 -0.179 0.000 0.826 55 A HN 1.060 nan 8.150 nan 0.000 0.444 56 A N -1.237 121.303 122.820 -0.468 0.000 1.884 56 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 56 A C 2.161 179.193 177.584 -0.920 0.000 1.197 56 A CA 2.508 54.154 52.037 -0.651 0.000 0.637 56 A CB -0.710 18.044 19.000 -0.409 0.000 0.827 56 A HN 0.538 nan 8.150 nan 0.000 0.450 57 Q N -0.564 118.934 119.800 -0.504 0.000 2.096 57 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 57 Q C 2.158 177.970 176.000 -0.313 0.000 0.982 57 Q CA 2.179 57.826 55.803 -0.261 0.000 0.850 57 Q CB -0.693 27.954 28.738 -0.152 0.000 0.901 57 Q HN 0.621 nan 8.270 nan 0.000 0.422 58 A N -0.884 121.673 122.820 -0.440 0.000 1.940 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 58 A C 2.232 179.674 177.584 -0.236 0.000 1.176 58 A CA 1.737 53.585 52.037 -0.316 0.000 0.631 58 A CB -0.678 18.099 19.000 -0.373 0.000 0.814 58 A HN 0.270 nan 8.150 nan 0.000 0.446 59 V N -1.498 118.222 119.914 -0.324 0.000 2.346 59 V HA -0.197 3.922 4.120 -0.000 0.000 0.244 59 V C 2.330 178.331 176.094 -0.155 0.000 1.037 59 V CA 1.606 63.790 62.300 -0.194 0.000 1.029 59 V CB -1.090 30.536 31.823 -0.327 0.000 0.663 59 V HN 0.631 nan 8.190 nan 0.000 0.454 60 Y N 1.288 121.476 120.300 -0.186 0.000 2.315 60 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 60 Y C 2.465 178.255 175.900 -0.184 0.000 1.154 60 Y CA 0.912 58.885 58.100 -0.211 0.000 1.229 60 Y CB -1.024 37.318 38.460 -0.197 0.000 0.980 60 Y HN 0.359 nan 8.280 nan 0.000 0.540 61 N N -1.109 117.565 118.700 -0.043 0.000 2.173 61 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 61 N C 2.159 177.571 175.510 -0.164 0.000 1.025 61 N CA 1.272 54.273 53.050 -0.083 0.000 0.852 61 N CB -0.680 37.761 38.487 -0.077 0.000 0.998 61 N HN 0.187 nan 8.380 nan 0.000 0.427 62 S N -0.319 115.215 115.700 -0.277 0.000 2.383 62 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 62 S C 0.069 174.251 174.600 -0.697 0.000 1.026 62 S CA 0.865 58.739 58.200 -0.543 0.000 0.981 62 S CB -0.093 62.630 63.200 -0.795 0.000 0.818 62 S HN 0.201 nan 8.310 nan 0.000 0.472 63 F N 1.665 121.546 119.950 -0.115 0.000 2.438 63 F HA 0.428 4.955 4.527 0.000 0.000 0.315 63 F C -1.821 173.724 175.800 -0.425 0.000 1.258 63 F CA -2.353 55.486 58.000 -0.268 0.000 1.180 63 F CB 1.175 39.909 39.000 -0.442 0.000 1.412 63 F HN 0.088 nan 8.300 nan 0.000 0.544 64 P HA -0.242 nan 4.420 nan 0.000 0.219 64 P C 1.513 178.734 177.300 -0.133 0.000 1.146 64 P CA 1.563 64.607 63.100 -0.092 0.000 0.808 64 P CB -0.251 31.433 31.700 -0.026 0.000 0.779 65 Y N 0.539 120.830 120.300 -0.016 0.000 2.315 65 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 65 Y C 2.204 177.969 175.900 -0.226 0.000 1.154 65 Y CA 1.523 59.556 58.100 -0.110 0.000 1.229 65 Y CB -2.601 35.810 38.460 -0.082 0.000 0.980 65 Y HN -0.022 nan 8.280 nan 0.000 0.540 66 T N -2.404 111.780 114.554 -0.616 0.000 2.929 66 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 66 T C 1.486 176.003 174.700 -0.306 0.000 1.085 66 T CA 1.433 63.245 62.100 -0.480 0.000 1.125 66 T CB -1.032 67.408 68.868 -0.712 0.000 0.874 66 T HN 0.647 nan 8.240 nan 0.000 0.494 67 T N -1.844 112.531 114.554 -0.298 0.000 3.060 67 T HA 0.152 4.502 4.350 -0.000 0.000 0.249 67 T C 2.038 176.610 174.700 -0.214 0.000 1.079 67 T CA 0.299 62.209 62.100 -0.318 0.000 1.013 67 T CB -0.441 68.197 68.868 -0.384 0.000 0.975 67 T HN 0.728 nan 8.240 nan 0.000 0.518 68 C N -0.126 119.069 119.300 -0.175 0.000 3.449 68 C HA 0.556 5.016 4.460 -0.000 0.000 0.404 68 C C 0.952 175.867 174.990 -0.124 0.000 1.383 68 C CA -0.836 58.106 59.018 -0.127 0.000 1.936 68 C CB -0.937 26.745 27.740 -0.097 0.000 2.738 68 C HN 0.424 nan 8.230 nan 0.000 0.663 69 M N 3.039 122.512 119.600 -0.212 0.000 2.251 69 M HA 0.137 4.617 4.480 -0.000 0.000 0.343 69 M C 0.218 176.478 176.300 -0.067 0.000 1.245 69 M CA 0.989 56.139 55.300 -0.249 0.000 1.061 69 M CB 0.564 32.748 32.600 -0.694 0.000 1.723 69 M HN 0.438 nan 8.290 nan 0.000 0.449 70 Q N 2.043 121.852 119.800 0.015 0.000 2.394 70 Q HA 0.528 4.868 4.340 -0.000 0.000 0.248 70 Q C 0.311 176.431 176.000 0.200 0.000 0.992 70 Q CA 0.589 56.441 55.803 0.082 0.000 0.888 70 Q CB 1.036 29.808 28.738 0.057 0.000 1.257 70 Q HN 0.961 nan 8.270 nan 0.000 0.462 71 G N 1.791 110.692 108.800 0.169 0.000 2.619 71 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 71 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 71 G C -2.336 172.674 174.900 0.184 0.000 1.256 71 G CA -0.518 44.687 45.100 0.175 0.000 0.826 71 G HN 0.437 nan 8.290 nan 0.000 0.619 72 P HA 0.027 nan 4.420 nan 0.000 0.227 72 P C 1.478 178.832 177.300 0.090 0.000 1.161 72 P CA 1.202 64.363 63.100 0.103 0.000 0.788 72 P CB -0.026 31.738 31.700 0.105 0.000 0.822 73 N N -1.344 117.375 118.700 0.031 0.000 2.521 73 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 73 N C 0.043 175.518 175.510 -0.059 0.000 1.146 73 N CA 0.566 53.603 53.050 -0.023 0.000 0.893 73 N CB -0.636 37.763 38.487 -0.146 0.000 0.975 73 N HN 0.163 nan 8.380 nan 0.000 0.451 74 Y N -0.064 120.310 120.300 0.122 0.000 2.654 74 Y HA 0.647 5.197 4.550 -0.000 0.000 0.327 74 Y C 0.332 176.193 175.900 -0.065 0.000 1.122 74 Y CA -1.587 56.514 58.100 0.002 0.000 1.227 74 Y CB 1.278 39.758 38.460 0.033 0.000 1.370 74 Y HN 0.033 nan 8.280 nan 0.000 0.528 75 A N 0.009 122.850 122.820 0.035 0.000 3.201 75 A HA 0.633 4.952 4.320 -0.000 0.000 0.312 75 A C 0.801 178.292 177.584 -0.155 0.000 1.011 75 A CA 0.234 52.227 52.037 -0.074 0.000 0.987 75 A CB -0.822 18.113 19.000 -0.109 0.000 1.060 75 A HN 0.784 nan 8.150 nan 0.000 0.505 76 A N 0.336 123.110 122.820 -0.077 0.000 1.930 76 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 76 A C 1.083 178.612 177.584 -0.092 0.000 1.176 76 A CA 1.336 53.313 52.037 -0.100 0.000 0.632 76 A CB -0.236 18.733 19.000 -0.053 0.000 0.819 76 A HN 0.645 nan 8.150 nan 0.000 0.445 77 D N -2.039 118.328 120.400 -0.055 0.000 2.506 77 D HA 0.309 4.949 4.640 -0.000 0.000 0.272 77 D C 0.830 177.095 176.300 -0.059 0.000 1.214 77 D CA -0.367 53.604 54.000 -0.047 0.000 1.067 77 D CB 0.145 40.934 40.800 -0.018 0.000 1.117 77 D HN 0.006 nan 8.370 nan 0.000 0.578 78 Q N -0.311 119.463 119.800 -0.044 0.000 2.046 78 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 78 Q C 2.087 178.071 176.000 -0.027 0.000 0.975 78 Q CA 1.725 57.504 55.803 -0.041 0.000 0.836 78 Q CB -0.268 28.452 28.738 -0.030 0.000 0.896 78 Q HN 0.539 nan 8.270 nan 0.000 0.428 79 R N -0.685 119.805 120.500 -0.016 0.000 2.159 79 R HA -0.219 4.121 4.340 -0.000 0.000 0.252 79 R C 1.971 178.268 176.300 -0.005 0.000 1.144 79 R CA 1.984 58.080 56.100 -0.006 0.000 0.961 79 R CB -0.940 29.362 30.300 0.004 0.000 0.877 79 R HN 0.465 nan 8.270 nan 0.000 0.444 80 G N 0.282 109.079 108.800 -0.006 0.000 2.394 80 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 80 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 80 G C 1.435 176.334 174.900 -0.001 0.000 1.176 80 G CA 0.712 45.813 45.100 0.002 0.000 0.786 80 G HN 0.252 nan 8.290 nan 0.000 0.533 81 K N 0.396 120.782 120.400 -0.024 0.000 2.103 81 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 81 K C 2.122 178.738 176.600 0.027 0.000 1.048 81 K CA 1.474 57.765 56.287 0.006 0.000 0.930 81 K CB -0.114 32.350 32.500 -0.059 0.000 0.716 81 K HN 0.158 nan 8.250 nan 0.000 0.444 82 D N 0.137 120.535 120.400 -0.003 0.000 2.084 82 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 82 D C 1.683 177.966 176.300 -0.029 0.000 0.985 82 D CA 1.064 55.055 54.000 -0.014 0.000 0.826 82 D CB -0.010 40.780 40.800 -0.017 0.000 0.978 82 D HN 0.081 nan 8.370 nan 0.000 0.456 83 K N 0.373 120.759 120.400 -0.024 0.000 2.034 83 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 83 K C 2.389 178.971 176.600 -0.029 0.000 1.051 83 K CA 1.022 57.289 56.287 -0.033 0.000 0.931 83 K CB -1.047 31.447 32.500 -0.010 0.000 0.715 83 K HN 0.249 nan 8.250 nan 0.000 0.446 84 C N 1.002 120.302 119.300 0.001 0.000 2.413 84 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 84 C C 2.966 177.931 174.990 -0.041 0.000 1.236 84 C CA 1.168 60.181 59.018 -0.008 0.000 1.735 84 C CB -1.010 26.729 27.740 -0.001 0.000 2.031 84 C HN 0.548 nan 8.230 nan 0.000 0.474 85 A N 0.335 123.130 122.820 -0.042 0.000 1.858 85 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 85 A C 2.345 179.861 177.584 -0.112 0.000 1.190 85 A CA 1.837 53.836 52.037 -0.063 0.000 0.617 85 A CB -0.916 18.060 19.000 -0.040 0.000 0.827 85 A HN 0.723 nan 8.150 nan 0.000 0.443 86 R N -0.346 120.051 120.500 -0.172 0.000 2.162 86 R HA -0.278 4.062 4.340 -0.000 0.000 0.245 86 R C 1.688 177.595 176.300 -0.654 0.000 1.129 86 R CA 2.479 58.343 56.100 -0.394 0.000 0.940 86 R CB -0.594 29.473 30.300 -0.389 0.000 0.875 86 R HN 0.553 nan 8.270 nan 0.000 0.437 87 D N 0.067 120.265 120.400 -0.337 0.000 2.084 87 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 87 D C 1.969 178.395 176.300 0.210 0.000 0.990 87 D CA 1.464 55.438 54.000 -0.044 0.000 0.826 87 D CB -0.332 40.691 40.800 0.373 0.000 0.971 87 D HN 0.348 nan 8.370 nan 0.000 0.453 88 I N 0.977 121.650 120.570 0.172 0.000 2.208 88 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 88 I C 2.533 178.764 176.117 0.190 0.000 1.097 88 I CA 1.380 62.801 61.300 0.202 0.000 1.363 88 I CB -1.042 36.983 38.000 0.042 0.000 1.051 88 I HN 0.023 nan 8.210 nan 0.000 0.413 89 G N 0.787 109.623 108.800 0.061 0.000 2.476 89 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 89 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 89 G C 1.494 176.507 174.900 0.189 0.000 1.164 89 G CA 0.783 45.920 45.100 0.063 0.000 0.768 89 G HN 0.209 nan 8.290 nan 0.000 0.560 90 Y N 0.095 120.435 120.300 0.067 0.000 2.097 90 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 90 Y C 2.708 178.586 175.900 -0.037 0.000 1.152 90 Y CA 0.557 58.647 58.100 -0.017 0.000 1.136 90 Y CB -1.406 37.026 38.460 -0.046 0.000 0.975 90 Y HN 0.278 nan 8.280 nan 0.000 0.498 91 Y N -0.789 119.631 120.300 0.200 0.000 2.097 91 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 91 Y C 2.551 178.504 175.900 0.088 0.000 1.152 91 Y CA 1.553 59.733 58.100 0.132 0.000 1.136 91 Y CB -1.099 37.449 38.460 0.147 0.000 0.975 91 Y HN 0.080 nan 8.280 nan 0.000 0.498 92 L N 0.352 121.722 121.223 0.246 0.000 1.989 92 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 92 L C 2.570 179.448 176.870 0.013 0.000 1.071 92 L CA 1.871 56.794 54.840 0.138 0.000 0.749 92 L CB -0.699 41.429 42.059 0.116 0.000 0.890 92 L HN 0.115 nan 8.230 nan 0.000 0.431 93 R N -1.236 119.229 120.500 -0.058 0.000 2.115 93 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 93 R C 2.230 178.237 176.300 -0.489 0.000 1.133 93 R CA 2.420 58.333 56.100 -0.311 0.000 0.935 93 R CB -0.270 29.836 30.300 -0.324 0.000 0.853 93 R HN 0.297 nan 8.270 nan 0.000 0.433 94 M N 0.003 119.436 119.600 -0.278 0.000 2.106 94 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 94 M C 2.315 178.582 176.300 -0.056 0.000 1.068 94 M CA 1.396 56.631 55.300 -0.107 0.000 1.100 94 M CB -0.906 31.688 32.600 -0.011 0.000 1.351 94 M HN 0.130 nan 8.290 nan 0.000 0.404 95 V N 0.563 120.469 119.914 -0.014 0.000 2.407 95 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 95 V C 2.706 178.792 176.094 -0.013 0.000 1.055 95 V CA 2.210 64.528 62.300 0.030 0.000 1.049 95 V CB -1.489 30.417 31.823 0.138 0.000 0.662 95 V HN 0.661 nan 8.190 nan 0.000 0.455 96 T N -1.926 112.605 114.554 -0.037 0.000 2.674 96 T HA -0.272 4.078 4.350 -0.000 0.000 0.265 96 T C 1.905 176.660 174.700 0.092 0.000 1.039 96 T CA 1.737 63.841 62.100 0.007 0.000 1.150 96 T CB -0.615 68.238 68.868 -0.026 0.000 0.864 96 T HN 0.349 nan 8.240 nan 0.000 0.427 97 Y N 1.506 121.784 120.300 -0.036 0.000 2.102 97 Y HA -0.145 4.405 4.550 0.000 0.000 0.280 97 Y C 3.312 179.122 175.900 -0.150 0.000 1.178 97 Y CA -0.032 58.036 58.100 -0.053 0.000 1.146 97 Y CB -1.610 36.846 38.460 -0.008 0.000 0.968 97 Y HN 0.381 nan 8.280 nan 0.000 0.504 98 C N -0.236 118.989 119.300 -0.124 0.000 2.413 98 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 98 C C 2.932 177.685 174.990 -0.395 0.000 1.236 98 C CA 0.891 59.578 59.018 -0.552 0.000 1.735 98 C CB -1.558 25.354 27.740 -1.379 0.000 2.031 98 C HN 0.477 nan 8.230 nan 0.000 0.474 99 L N 0.198 121.338 121.223 -0.138 0.000 2.131 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 99 L C 2.424 179.331 176.870 0.062 0.000 1.092 99 L CA 1.339 56.245 54.840 0.109 0.000 0.759 99 L CB -0.461 41.677 42.059 0.132 0.000 0.903 99 L HN 0.382 nan 8.230 nan 0.000 0.435 100 I N -0.432 120.160 120.570 0.036 0.000 2.333 100 I HA -0.167 4.003 4.170 -0.000 0.000 0.246 100 I C 2.578 178.696 176.117 0.002 0.000 1.106 100 I CA 1.074 62.397 61.300 0.038 0.000 1.411 100 I CB -0.411 37.627 38.000 0.063 0.000 1.082 100 I HN 0.174 nan 8.210 nan 0.000 0.420 101 A N 0.247 123.047 122.820 -0.034 0.000 2.123 101 A HA 0.234 4.554 4.320 -0.000 0.000 0.214 101 A C 1.867 179.415 177.584 -0.059 0.000 1.152 101 A CA 0.963 52.962 52.037 -0.062 0.000 0.728 101 A CB -0.460 18.481 19.000 -0.097 0.000 0.814 101 A HN 0.558 nan 8.150 nan 0.000 0.464 102 G N -2.552 106.236 108.800 -0.020 0.000 2.136 102 G HA2 0.223 4.183 3.960 -0.000 0.000 0.242 102 G HA3 0.223 4.183 3.960 -0.000 0.000 0.242 102 G C 0.606 175.538 174.900 0.054 0.000 0.989 102 G CA 0.385 45.501 45.100 0.027 0.000 0.682 102 G HN 1.856 nan 8.290 nan 0.000 0.522 103 G N -2.418 106.385 108.800 0.004 0.000 2.550 103 G HA2 0.688 4.648 3.960 -0.000 0.000 0.293 103 G HA3 0.688 4.648 3.960 -0.000 0.000 0.293 103 G C 0.611 175.422 174.900 -0.149 0.000 1.402 103 G CA 0.870 45.973 45.100 0.005 0.000 0.784 103 G HN 1.258 nan 8.290 nan 0.000 0.482 104 T N -1.969 112.505 114.554 -0.134 0.000 3.113 104 T HA 0.203 4.553 4.350 -0.000 0.000 0.256 104 T C 2.376 176.987 174.700 -0.148 0.000 1.131 104 T CA 1.589 63.554 62.100 -0.226 0.000 1.074 104 T CB -0.187 68.401 68.868 -0.468 0.000 0.944 104 T HN 1.354 nan 8.240 nan 0.000 0.516 105 G N 3.244 111.955 108.800 -0.148 0.000 2.808 105 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.225 105 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.225 105 G C -0.525 174.240 174.900 -0.226 0.000 1.210 105 G CA 1.381 46.384 45.100 -0.162 0.000 0.777 105 G HN 0.521 nan 8.290 nan 0.000 0.640 106 P HA 0.034 nan 4.420 nan 0.000 0.223 106 P C 1.935 179.112 177.300 -0.205 0.000 1.151 106 P CA 1.012 63.898 63.100 -0.356 0.000 0.787 106 P CB -0.066 31.576 31.700 -0.095 0.000 0.788 107 M N -0.625 118.933 119.600 -0.069 0.000 2.193 107 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 107 M C 1.289 177.588 176.300 -0.003 0.000 1.071 107 M CA 1.714 57.023 55.300 0.015 0.000 1.140 107 M CB -0.352 32.299 32.600 0.086 0.000 1.369 107 M HN -0.199 nan 8.290 nan 0.000 0.423 108 D N 0.434 120.835 120.400 0.001 0.000 2.087 108 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 108 D C 1.735 177.985 176.300 -0.082 0.000 0.993 108 D CA 1.625 55.630 54.000 0.007 0.000 0.828 108 D CB -0.346 40.464 40.800 0.016 0.000 0.968 108 D HN 0.521 nan 8.370 nan 0.000 0.448 109 E N -1.126 118.944 120.200 -0.217 0.000 2.152 109 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 109 E C 1.538 178.059 176.600 -0.133 0.000 0.983 109 E CA 0.572 56.821 56.400 -0.252 0.000 0.818 109 E CB 0.153 29.594 29.700 -0.433 0.000 0.758 109 E HN 0.281 nan 8.360 nan 0.000 0.467 110 Y N -0.726 119.543 120.300 -0.052 0.000 2.476 110 Y HA 0.149 4.699 4.550 -0.000 0.000 0.283 110 Y C 1.717 177.547 175.900 -0.116 0.000 1.109 110 Y CA 0.294 58.346 58.100 -0.080 0.000 1.246 110 Y CB 0.157 38.577 38.460 -0.067 0.000 1.068 110 Y HN 0.078 nan 8.280 nan 0.000 0.552 111 L N -2.038 119.198 121.223 0.022 0.000 2.691 111 L HA 0.201 4.541 4.340 -0.000 0.000 0.185 111 L C 1.675 178.492 176.870 -0.089 0.000 1.081 111 L CA 0.466 55.249 54.840 -0.096 0.000 0.865 111 L CB -0.370 41.551 42.059 -0.230 0.000 1.370 111 L HN -0.112 nan 8.230 nan 0.000 0.488 112 I N 1.849 122.383 120.570 -0.061 0.000 2.179 112 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 112 I C 1.382 177.478 176.117 -0.035 0.000 1.088 112 I CA 0.980 62.253 61.300 -0.046 0.000 1.357 112 I CB -0.389 37.593 38.000 -0.030 0.000 1.051 112 I HN 0.299 nan 8.210 nan 0.000 0.409 113 A N 1.043 123.849 122.820 -0.024 0.000 2.496 113 A HA 0.398 4.718 4.320 -0.000 0.000 0.278 113 A C 1.249 178.826 177.584 -0.012 0.000 1.137 113 A CA 0.665 52.692 52.037 -0.017 0.000 0.805 113 A CB -1.004 17.986 19.000 -0.016 0.000 1.077 113 A HN 0.779 nan 8.150 nan 0.000 0.513 114 G N 2.099 110.893 108.800 -0.011 0.000 2.176 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 114 G C 0.834 175.734 174.900 -0.001 0.000 0.986 114 G CA 0.407 45.506 45.100 -0.002 0.000 0.643 114 G HN 0.982 nan 8.290 nan 0.000 0.522 115 I N 1.780 122.340 120.570 -0.016 0.000 2.208 115 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 115 I C 2.209 178.321 176.117 -0.009 0.000 1.097 115 I CA 2.396 63.683 61.300 -0.022 0.000 1.363 115 I CB -0.270 37.705 38.000 -0.042 0.000 1.051 115 I HN 0.237 nan 8.210 nan 0.000 0.413 116 D N 0.472 120.864 120.400 -0.013 0.000 2.126 116 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 116 D C 2.154 178.454 176.300 -0.001 0.000 1.001 116 D CA 1.768 55.760 54.000 -0.013 0.000 0.841 116 D CB -0.229 40.562 40.800 -0.016 0.000 0.949 116 D HN 0.471 nan 8.370 nan 0.000 0.446 117 E N -0.194 120.011 120.200 0.009 0.000 2.106 117 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 117 E C 2.297 178.930 176.600 0.056 0.000 0.984 117 E CA 0.299 56.709 56.400 0.018 0.000 0.806 117 E CB 0.048 29.759 29.700 0.017 0.000 0.750 117 E HN 0.042 nan 8.360 nan 0.000 0.458 118 V N 1.836 121.801 119.914 0.085 0.000 2.261 118 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 118 V C 1.809 178.030 176.094 0.212 0.000 1.047 118 V CA 1.867 64.278 62.300 0.184 0.000 1.015 118 V CB -0.522 31.373 31.823 0.121 0.000 0.642 118 V HN 0.309 nan 8.190 nan 0.000 0.446 119 N N -0.115 118.642 118.700 0.095 0.000 2.084 119 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 119 N C 1.980 177.510 175.510 0.033 0.000 1.030 119 N CA 1.335 54.422 53.050 0.063 0.000 0.849 119 N CB -0.454 38.029 38.487 -0.006 0.000 1.012 119 N HN 0.380 nan 8.380 nan 0.000 0.423 120 R N 0.455 120.958 120.500 0.006 0.000 2.080 120 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 120 R C 1.900 178.175 176.300 -0.042 0.000 1.137 120 R CA 1.705 57.790 56.100 -0.026 0.000 0.943 120 R CB -0.525 29.758 30.300 -0.029 0.000 0.846 120 R HN 0.213 nan 8.270 nan 0.000 0.431 121 T N 0.290 114.812 114.554 -0.053 0.000 2.684 121 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 121 T C 1.254 175.770 174.700 -0.307 0.000 1.036 121 T CA 1.572 63.555 62.100 -0.196 0.000 1.148 121 T CB -0.231 68.481 68.868 -0.259 0.000 0.863 121 T HN 0.177 nan 8.240 nan 0.000 0.436 122 F N 0.890 120.833 119.950 -0.011 0.000 2.732 122 F HA 0.288 4.815 4.527 0.000 0.000 0.303 122 F C 0.851 176.635 175.800 -0.028 0.000 1.110 122 F CA -0.265 57.733 58.000 -0.004 0.000 1.355 122 F CB -0.392 38.623 39.000 0.026 0.000 1.081 122 F HN 0.107 nan 8.300 nan 0.000 0.565 123 E N 1.295 121.526 120.200 0.051 0.000 2.240 123 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 123 E C -0.881 175.674 176.600 -0.076 0.000 1.385 123 E CA 0.004 56.383 56.400 -0.035 0.000 0.686 123 E CB -1.324 28.342 29.700 -0.058 0.000 1.125 123 E HN 0.345 nan 8.360 nan 0.000 0.359 124 L N 0.245 121.418 121.223 -0.083 0.000 2.334 124 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 124 L C 0.493 177.023 176.870 -0.567 0.000 1.013 124 L CA -0.830 53.887 54.840 -0.206 0.000 0.816 124 L CB 1.934 44.094 42.059 0.168 0.000 1.278 124 L HN 0.048 nan 8.230 nan 0.000 0.431 125 S N 1.742 116.560 115.700 -1.469 0.000 2.457 125 S HA 0.359 4.829 4.470 -0.000 0.000 0.289 125 S C -1.788 172.464 174.600 -0.581 0.000 1.163 125 S CA -1.463 55.999 58.200 -1.230 0.000 1.078 125 S CB 1.382 63.482 63.200 -1.834 0.000 0.987 125 S HN 0.349 nan 8.310 nan 0.000 0.482 126 P HA -0.082 nan 4.420 nan 0.000 0.216 126 P C 1.438 178.710 177.300 -0.046 0.000 1.153 126 P CA 1.115 64.184 63.100 -0.051 0.000 0.858 126 P CB 0.062 31.723 31.700 -0.065 0.000 0.789 127 S N -1.729 113.862 115.700 -0.182 0.000 2.383 127 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 127 S C 1.562 176.169 174.600 0.012 0.000 1.030 127 S CA 1.064 59.224 58.200 -0.067 0.000 1.002 127 S CB -0.972 62.170 63.200 -0.097 0.000 0.829 127 S HN 0.210 nan 8.310 nan 0.000 0.467 128 W N 0.885 121.985 121.300 -0.333 0.000 2.333 128 W HA -0.058 4.602 4.660 0.000 0.000 0.316 128 W C 2.075 178.457 176.519 -0.229 0.000 1.215 128 W CA 0.323 57.443 57.345 -0.375 0.000 1.278 128 W CB -1.738 27.396 29.460 -0.543 0.000 1.154 128 W HN 0.391 nan 8.180 nan 0.000 0.486 129 Y N -0.055 120.299 120.300 0.089 0.000 2.242 129 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 129 Y C 2.519 178.349 175.900 -0.116 0.000 1.137 129 Y CA 1.277 59.316 58.100 -0.102 0.000 1.181 129 Y CB -1.185 37.134 38.460 -0.235 0.000 0.989 129 Y HN -0.156 nan 8.280 nan 0.000 0.527 130 I N -0.159 120.482 120.570 0.118 0.000 2.194 130 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 130 I C 2.481 178.663 176.117 0.108 0.000 1.093 130 I CA 1.726 63.081 61.300 0.092 0.000 1.355 130 I CB -0.225 37.837 38.000 0.104 0.000 1.046 130 I HN 0.178 nan 8.210 nan 0.000 0.413 131 E N 1.221 121.521 120.200 0.167 0.000 2.038 131 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 131 E C 2.131 178.787 176.600 0.092 0.000 1.000 131 E CA 1.792 58.283 56.400 0.153 0.000 0.803 131 E CB -0.287 29.556 29.700 0.238 0.000 0.750 131 E HN 0.411 nan 8.360 nan 0.000 0.448 132 A N 0.614 123.455 122.820 0.035 0.000 1.884 132 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 132 A C 2.372 180.003 177.584 0.079 0.000 1.197 132 A CA 2.076 54.110 52.037 -0.004 0.000 0.637 132 A CB -1.072 17.884 19.000 -0.074 0.000 0.827 132 A HN 0.355 nan 8.150 nan 0.000 0.450 133 L N -1.045 120.207 121.223 0.047 0.000 2.017 133 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 133 L C 2.598 179.533 176.870 0.107 0.000 1.073 133 L CA 1.852 56.740 54.840 0.080 0.000 0.745 133 L CB -0.534 41.557 42.059 0.054 0.000 0.894 133 L HN 0.335 nan 8.230 nan 0.000 0.432 134 K N -0.752 119.706 120.400 0.098 0.000 2.160 134 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 134 K C 2.140 178.784 176.600 0.072 0.000 1.047 134 K CA 1.840 58.174 56.287 0.080 0.000 0.930 134 K CB -0.278 32.267 32.500 0.075 0.000 0.720 134 K HN 0.249 nan 8.250 nan 0.000 0.450 135 Y N 1.332 121.623 120.300 -0.016 0.000 2.153 135 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 135 Y C 1.899 177.776 175.900 -0.038 0.000 1.127 135 Y CA 1.207 59.285 58.100 -0.036 0.000 1.131 135 Y CB -0.203 38.230 38.460 -0.045 0.000 0.995 135 Y HN -0.102 nan 8.280 nan 0.000 0.505 136 I N 0.626 121.304 120.570 0.180 0.000 2.185 136 I HA -0.426 3.744 4.170 -0.000 0.000 0.246 136 I C 2.446 178.522 176.117 -0.068 0.000 1.088 136 I CA 1.889 63.244 61.300 0.091 0.000 1.347 136 I CB -0.465 37.652 38.000 0.194 0.000 1.041 136 I HN 0.225 nan 8.210 nan 0.000 0.415 137 K N 0.615 120.992 120.400 -0.038 0.000 2.020 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 137 K C 1.841 178.152 176.600 -0.482 0.000 1.050 137 K CA 1.822 58.030 56.287 -0.132 0.000 0.929 137 K CB -0.299 32.193 32.500 -0.014 0.000 0.714 137 K HN 0.366 nan 8.250 nan 0.000 0.443 138 A N 0.467 123.065 122.820 -0.370 0.000 2.261 138 A HA 0.020 4.340 4.320 -0.000 0.000 0.208 138 A C 0.762 178.061 177.584 -0.475 0.000 1.223 138 A CA 0.566 52.379 52.037 -0.375 0.000 0.833 138 A CB -0.068 18.772 19.000 -0.266 0.000 0.830 138 A HN 0.317 nan 8.150 nan 0.000 0.483 139 N N -1.647 116.707 118.700 -0.576 0.000 1.986 139 N HA -0.028 4.712 4.740 -0.000 0.000 0.227 139 N C 0.766 176.129 175.510 -0.245 0.000 1.387 139 N CA 0.658 53.439 53.050 -0.449 0.000 0.810 139 N CB 0.104 38.179 38.487 -0.686 0.000 1.140 139 N HN 0.758 nan 8.380 nan 0.000 0.504 140 H N 0.372 119.390 119.070 -0.087 0.000 2.491 140 H HA 0.202 4.758 4.556 -0.000 0.000 0.290 140 H C 1.233 176.548 175.328 -0.022 0.000 1.050 140 H CA 0.979 57.011 56.048 -0.027 0.000 1.309 140 H CB -0.726 29.037 29.762 0.002 0.000 1.392 140 H HN 0.069 nan 8.280 nan 0.000 0.554 141 G N 1.096 109.954 108.800 0.097 0.000 2.372 141 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.290 141 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.290 141 G C -0.331 174.697 174.900 0.214 0.000 0.965 141 G CA 0.591 45.761 45.100 0.117 0.000 1.263 141 G HN 0.476 nan 8.290 nan 0.000 0.498 142 L N 0.015 121.459 121.223 0.368 0.000 2.360 142 L HA 0.777 5.117 4.340 -0.000 0.000 0.271 142 L C 0.863 177.784 176.870 0.086 0.000 1.057 142 L CA -0.680 54.230 54.840 0.118 0.000 0.803 142 L CB 1.748 43.745 42.059 -0.103 0.000 1.207 142 L HN 0.442 nan 8.230 nan 0.000 0.445 143 A N 1.159 124.002 122.820 0.038 0.000 2.303 143 A HA 0.713 5.033 4.320 -0.000 0.000 0.317 143 A C 0.648 178.241 177.584 0.015 0.000 1.149 143 A CA 0.265 52.319 52.037 0.029 0.000 0.822 143 A CB 0.812 19.825 19.000 0.021 0.000 1.131 143 A HN 0.955 nan 8.150 nan 0.000 0.493 144 G N 1.612 110.421 108.800 0.014 0.000 2.661 144 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.327 144 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.327 144 G C 0.668 175.565 174.900 -0.004 0.000 1.320 144 G CA 1.122 46.225 45.100 0.005 0.000 0.997 144 G HN 0.738 nan 8.290 nan 0.000 0.543 145 D N 0.594 120.991 120.400 -0.006 0.000 2.126 145 D HA -0.048 4.592 4.640 -0.000 0.000 0.190 145 D C 2.860 179.146 176.300 -0.024 0.000 1.001 145 D CA 2.760 56.752 54.000 -0.013 0.000 0.841 145 D CB -0.976 39.820 40.800 -0.006 0.000 0.949 145 D HN 0.836 nan 8.370 nan 0.000 0.446 146 A N 0.969 123.776 122.820 -0.021 0.000 1.903 146 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 146 A C 2.332 179.866 177.584 -0.082 0.000 1.191 146 A CA 3.054 55.068 52.037 -0.038 0.000 0.638 146 A CB -0.986 17.994 19.000 -0.032 0.000 0.823 146 A HN 0.283 nan 8.150 nan 0.000 0.451 147 A N -0.384 122.392 122.820 -0.075 0.000 1.858 147 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 147 A C 2.584 180.136 177.584 -0.054 0.000 1.190 147 A CA 2.410 54.395 52.037 -0.087 0.000 0.617 147 A CB -1.291 17.727 19.000 0.029 0.000 0.827 147 A HN 1.277 nan 8.150 nan 0.000 0.443 148 A N -0.610 122.190 122.820 -0.034 0.000 1.927 148 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 148 A C 2.077 179.608 177.584 -0.089 0.000 1.185 148 A CA 2.107 54.120 52.037 -0.040 0.000 0.639 148 A CB -0.560 18.419 19.000 -0.035 0.000 0.820 148 A HN 0.694 nan 8.150 nan 0.000 0.451 149 E N -0.700 119.433 120.200 -0.112 0.000 2.051 149 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 149 E C 2.315 178.767 176.600 -0.248 0.000 0.979 149 E CA 0.729 57.009 56.400 -0.200 0.000 0.803 149 E CB -0.206 29.424 29.700 -0.117 0.000 0.761 149 E HN 0.528 nan 8.360 nan 0.000 0.451 150 A N 1.724 124.485 122.820 -0.097 0.000 1.865 150 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 150 A C 1.911 179.501 177.584 0.010 0.000 1.191 150 A CA 1.856 53.892 52.037 -0.000 0.000 0.623 150 A CB -0.853 18.074 19.000 -0.121 0.000 0.826 150 A HN 0.261 nan 8.150 nan 0.000 0.444 151 N N 0.485 119.183 118.700 -0.003 0.000 2.137 151 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 151 N C 2.047 177.562 175.510 0.008 0.000 1.017 151 N CA 1.836 54.925 53.050 0.065 0.000 0.859 151 N CB -0.560 37.974 38.487 0.079 0.000 1.002 151 N HN 0.683 nan 8.380 nan 0.000 0.428 152 S N -0.159 115.466 115.700 -0.126 0.000 2.383 152 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 152 S C 1.863 176.393 174.600 -0.117 0.000 1.030 152 S CA 0.827 58.915 58.200 -0.186 0.000 1.002 152 S CB -0.537 62.453 63.200 -0.351 0.000 0.829 152 S HN 0.316 nan 8.310 nan 0.000 0.467 153 Y N 1.068 121.418 120.300 0.084 0.000 2.263 153 Y HA 0.223 4.773 4.550 -0.000 0.000 0.292 153 Y C 2.324 178.353 175.900 0.216 0.000 1.130 153 Y CA -0.007 58.174 58.100 0.136 0.000 1.179 153 Y CB -0.843 37.671 38.460 0.090 0.000 0.998 153 Y HN 0.216 nan 8.280 nan 0.000 0.532 154 L N 0.282 121.684 121.223 0.298 0.000 1.994 154 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 154 L C 1.995 178.992 176.870 0.211 0.000 1.071 154 L CA 1.695 56.684 54.840 0.248 0.000 0.745 154 L CB -1.205 40.977 42.059 0.206 0.000 0.892 154 L HN 0.185 nan 8.230 nan 0.000 0.431 155 D N -1.732 118.772 120.400 0.173 0.000 2.104 155 D HA -0.269 4.371 4.640 -0.000 0.000 0.194 155 D C 2.120 178.533 176.300 0.188 0.000 0.994 155 D CA 1.203 55.290 54.000 0.145 0.000 0.830 155 D CB -0.202 40.661 40.800 0.105 0.000 0.959 155 D HN 0.308 nan 8.370 nan 0.000 0.452 156 Y N 1.776 122.134 120.300 0.095 0.000 2.102 156 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 156 Y C 2.308 178.285 175.900 0.128 0.000 1.178 156 Y CA 1.999 60.166 58.100 0.111 0.000 1.146 156 Y CB -0.536 38.017 38.460 0.154 0.000 0.968 156 Y HN -0.033 nan 8.280 nan 0.000 0.504 157 A N -0.251 122.694 122.820 0.209 0.000 1.933 157 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 157 A C 2.288 179.914 177.584 0.070 0.000 1.175 157 A CA 1.862 53.986 52.037 0.145 0.000 0.628 157 A CB -1.076 18.131 19.000 0.345 0.000 0.814 157 A HN 0.570 nan 8.150 nan 0.000 0.444 158 I N 0.017 120.635 120.570 0.081 0.000 2.252 158 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 158 I C 2.214 178.339 176.117 0.012 0.000 1.102 158 I CA 1.054 62.385 61.300 0.051 0.000 1.385 158 I CB -0.357 37.683 38.000 0.066 0.000 1.064 158 I HN 0.358 nan 8.210 nan 0.000 0.414 159 N N 0.896 119.591 118.700 -0.008 0.000 2.223 159 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 159 N C 1.890 177.343 175.510 -0.095 0.000 1.016 159 N CA 1.422 54.448 53.050 -0.040 0.000 0.863 159 N CB -0.071 38.403 38.487 -0.022 0.000 0.983 159 N HN 0.339 nan 8.380 nan 0.000 0.429 160 A N 0.829 123.542 122.820 -0.178 0.000 2.067 160 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 160 A C 1.866 179.403 177.584 -0.077 0.000 1.158 160 A CA 0.751 52.681 52.037 -0.178 0.000 0.661 160 A CB -0.277 18.572 19.000 -0.253 0.000 0.801 160 A HN 0.203 nan 8.150 nan 0.000 0.452 161 L N 0.220 121.421 121.223 -0.038 0.000 2.653 161 L HA 0.171 4.511 4.340 -0.000 0.000 0.231 161 L C 0.111 176.973 176.870 -0.014 0.000 1.153 161 L CA -0.133 54.699 54.840 -0.015 0.000 0.933 161 L CB -0.144 41.922 42.059 0.012 0.000 1.175 161 L HN 0.345 nan 8.230 nan 0.000 0.473 162 S N 0.000 115.689 115.700 -0.018 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 162 S CB 0.000 63.203 63.200 0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517