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_C DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLSGDAAVEA 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 -0.105 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 K N 2.688 123.034 120.400 -0.090 0.000 2.216 2 K HA 0.003 4.323 4.320 -0.000 0.000 0.252 2 K C -0.222 176.325 176.600 -0.088 0.000 1.335 2 K CA 1.123 57.363 56.287 -0.079 0.000 1.323 2 K CB -0.119 32.342 32.500 -0.065 0.000 0.776 2 K HN 0.547 nan 8.250 nan 0.000 0.491 3 T N 1.547 116.051 114.554 -0.084 0.000 2.907 3 T HA 0.381 4.731 4.350 -0.000 0.000 0.292 3 T C -2.036 172.613 174.700 -0.085 0.000 1.043 3 T CA -2.200 59.848 62.100 -0.086 0.000 1.003 3 T CB 1.841 70.653 68.868 -0.094 0.000 1.084 3 T HN 0.096 nan 8.240 nan 0.000 0.483 4 P HA -0.119 nan 4.420 nan 0.000 0.215 4 P C 1.837 179.069 177.300 -0.114 0.000 1.163 4 P CA 1.154 64.192 63.100 -0.103 0.000 0.894 4 P CB -0.053 31.566 31.700 -0.135 0.000 0.791 5 L N -1.143 119.993 121.223 -0.144 0.000 1.989 5 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 5 L C 2.637 179.460 176.870 -0.078 0.000 1.071 5 L CA 2.717 57.484 54.840 -0.123 0.000 0.749 5 L CB -1.997 39.983 42.059 -0.131 0.000 0.890 5 L HN 0.192 nan 8.230 nan 0.000 0.431 6 T N -4.107 110.403 114.554 -0.073 0.000 2.857 6 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 6 T C 1.522 176.189 174.700 -0.055 0.000 1.048 6 T CA 1.232 63.296 62.100 -0.060 0.000 1.139 6 T CB -0.305 68.526 68.868 -0.061 0.000 0.874 6 T HN 0.134 nan 8.240 nan 0.000 0.455 7 D N 2.001 122.366 120.400 -0.058 0.000 2.106 7 D HA -0.023 4.617 4.640 -0.000 0.000 0.191 7 D C 2.430 178.704 176.300 -0.044 0.000 0.997 7 D CA 1.715 55.685 54.000 -0.049 0.000 0.834 7 D CB -0.674 40.097 40.800 -0.049 0.000 0.956 7 D HN 0.529 nan 8.370 nan 0.000 0.448 8 A N -0.080 122.711 122.820 -0.049 0.000 1.865 8 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 8 A C 2.538 180.100 177.584 -0.037 0.000 1.191 8 A CA 1.896 53.908 52.037 -0.042 0.000 0.623 8 A CB -1.011 17.959 19.000 -0.050 0.000 0.826 8 A HN 0.184 nan 8.150 nan 0.000 0.444 9 V N -0.478 119.413 119.914 -0.040 0.000 2.380 9 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 9 V C 2.785 178.855 176.094 -0.041 0.000 1.063 9 V CA 2.399 64.676 62.300 -0.038 0.000 1.055 9 V CB -0.799 31.001 31.823 -0.037 0.000 0.657 9 V HN 0.625 nan 8.190 nan 0.000 0.455 10 S N -0.572 115.104 115.700 -0.040 0.000 2.371 10 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 10 S C 2.102 176.681 174.600 -0.035 0.000 1.029 10 S CA 1.929 60.105 58.200 -0.039 0.000 0.978 10 S CB -0.298 62.879 63.200 -0.039 0.000 0.833 10 S HN 0.797 nan 8.310 nan 0.000 0.466 11 T N 2.196 116.732 114.554 -0.031 0.000 2.674 11 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 11 T C 2.092 176.775 174.700 -0.027 0.000 1.039 11 T CA 1.227 63.312 62.100 -0.026 0.000 1.150 11 T CB -0.974 67.881 68.868 -0.020 0.000 0.864 11 T HN 0.451 nan 8.240 nan 0.000 0.427 12 A N 2.150 124.954 122.820 -0.028 0.000 1.896 12 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 12 A C 2.171 179.726 177.584 -0.049 0.000 1.206 12 A CA 2.470 54.488 52.037 -0.031 0.000 0.647 12 A CB -1.169 17.812 19.000 -0.031 0.000 0.828 12 A HN 0.512 nan 8.150 nan 0.000 0.455 13 D N -0.735 119.631 120.400 -0.057 0.000 2.144 13 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 13 D C 2.309 178.577 176.300 -0.054 0.000 0.978 13 D CA 1.800 55.759 54.000 -0.068 0.000 0.833 13 D CB -0.154 40.608 40.800 -0.064 0.000 0.961 13 D HN 0.487 nan 8.370 nan 0.000 0.470 14 S N -0.757 114.919 115.700 -0.041 0.000 2.447 14 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 14 S C 1.456 176.039 174.600 -0.028 0.000 1.006 14 S CA 0.777 58.957 58.200 -0.032 0.000 0.957 14 S CB -0.318 62.867 63.200 -0.026 0.000 0.773 14 S HN 0.333 nan 8.310 nan 0.000 0.507 15 Q N 0.399 120.182 119.800 -0.028 0.000 2.204 15 Q HA 0.410 4.750 4.340 -0.000 0.000 0.209 15 Q C 0.986 176.970 176.000 -0.027 0.000 0.861 15 Q CA 0.138 55.928 55.803 -0.021 0.000 0.971 15 Q CB 0.308 29.039 28.738 -0.012 0.000 1.095 15 Q HN 0.619 nan 8.270 nan 0.000 0.486 16 G N 2.536 111.308 108.800 -0.046 0.000 2.341 16 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.292 16 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.292 16 G C -0.178 174.678 174.900 -0.073 0.000 1.021 16 G CA 0.747 45.806 45.100 -0.067 0.000 0.905 16 G HN 0.431 nan 8.290 nan 0.000 0.508 17 R N -1.668 118.793 120.500 -0.066 0.000 2.807 17 R HA 0.764 5.104 4.340 -0.000 0.000 0.276 17 R C -0.220 176.052 176.300 -0.047 0.000 0.979 17 R CA -1.296 54.791 56.100 -0.022 0.000 0.928 17 R CB 1.243 31.565 30.300 0.038 0.000 1.191 17 R HN -0.025 nan 8.270 nan 0.000 0.471 18 F N 1.067 121.011 119.950 -0.010 0.000 2.539 18 F HA 0.120 4.647 4.527 -0.000 0.000 0.340 18 F C 0.893 176.685 175.800 -0.014 0.000 1.185 18 F CA -0.208 57.785 58.000 -0.011 0.000 1.333 18 F CB 0.528 39.522 39.000 -0.010 0.000 1.152 18 F HN 0.215 nan 8.300 nan 0.000 0.602 19 L N 2.521 123.862 121.223 0.197 0.000 2.477 19 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 19 L C 0.550 177.471 176.870 0.084 0.000 1.157 19 L CA -0.204 54.692 54.840 0.093 0.000 0.889 19 L CB 0.175 42.271 42.059 0.061 0.000 1.158 19 L HN 0.691 nan 8.230 nan 0.000 0.473 20 S N 1.255 116.986 115.700 0.051 0.000 2.686 20 S HA 0.169 4.639 4.470 -0.000 0.000 0.270 20 S C 1.371 175.977 174.600 0.009 0.000 1.194 20 S CA -0.096 58.123 58.200 0.032 0.000 0.990 20 S CB 1.487 64.706 63.200 0.031 0.000 1.029 20 S HN 0.708 nan 8.310 nan 0.000 0.560 21 S N 0.446 116.151 115.700 0.009 0.000 2.402 21 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 21 S C 1.741 176.343 174.600 0.004 0.000 1.030 21 S CA 1.912 60.116 58.200 0.007 0.000 1.003 21 S CB -1.815 61.402 63.200 0.029 0.000 0.813 21 S HN 0.800 nan 8.310 nan 0.000 0.477 22 T N 2.405 116.965 114.554 0.010 0.000 2.597 22 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 22 T C 1.709 176.402 174.700 -0.010 0.000 1.053 22 T CA 2.119 64.224 62.100 0.009 0.000 1.165 22 T CB -0.612 68.261 68.868 0.009 0.000 0.863 22 T HN 0.594 nan 8.240 nan 0.000 0.427 23 E N 0.480 120.667 120.200 -0.022 0.000 2.150 23 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 23 E C 2.189 178.737 176.600 -0.086 0.000 0.985 23 E CA 0.494 56.869 56.400 -0.041 0.000 0.814 23 E CB -0.266 29.417 29.700 -0.029 0.000 0.752 23 E HN 0.448 nan 8.360 nan 0.000 0.466 24 I N 0.610 121.110 120.570 -0.117 0.000 2.179 24 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 24 I C 2.162 178.061 176.117 -0.364 0.000 1.088 24 I CA 1.353 62.487 61.300 -0.277 0.000 1.357 24 I CB -0.806 37.023 38.000 -0.285 0.000 1.051 24 I HN 0.208 nan 8.210 nan 0.000 0.409 25 Q N 0.404 120.145 119.800 -0.098 0.000 2.152 25 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 25 Q C 2.427 178.466 176.000 0.066 0.000 0.985 25 Q CA 1.696 57.559 55.803 0.101 0.000 0.863 25 Q CB -0.149 28.662 28.738 0.122 0.000 0.904 25 Q HN 0.357 nan 8.270 nan 0.000 0.422 26 V N 0.491 120.396 119.914 -0.015 0.000 2.261 26 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 26 V C 2.211 178.268 176.094 -0.062 0.000 1.047 26 V CA 1.885 64.167 62.300 -0.030 0.000 1.015 26 V CB -1.029 30.762 31.823 -0.052 0.000 0.642 26 V HN 0.465 nan 8.190 nan 0.000 0.446 27 A N -0.452 122.300 122.820 -0.112 0.000 1.908 27 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 27 A C 2.053 179.661 177.584 0.040 0.000 1.181 27 A CA 1.910 53.859 52.037 -0.147 0.000 0.627 27 A CB -0.716 18.273 19.000 -0.019 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.445 28 F N 0.396 120.433 119.950 0.144 0.000 2.069 28 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 28 F C 2.712 178.568 175.800 0.092 0.000 1.113 28 F CA 0.756 58.856 58.000 0.168 0.000 1.214 28 F CB -1.396 37.664 39.000 0.100 0.000 0.978 28 F HN 0.262 nan 8.300 nan 0.000 0.474 29 G N -0.588 108.358 108.800 0.243 0.000 2.529 29 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 29 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 29 G C 1.785 176.712 174.900 0.044 0.000 1.177 29 G CA 1.393 46.557 45.100 0.107 0.000 0.773 29 G HN 0.247 nan 8.290 nan 0.000 0.573 30 R N 0.229 120.693 120.500 -0.060 0.000 2.082 30 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 30 R C 2.329 178.552 176.300 -0.128 0.000 1.136 30 R CA 1.721 57.707 56.100 -0.190 0.000 0.935 30 R CB -1.132 28.910 30.300 -0.430 0.000 0.842 30 R HN 0.322 nan 8.270 nan 0.000 0.430 31 F N 0.958 120.956 119.950 0.080 0.000 2.202 31 F HA -0.057 4.470 4.527 -0.000 0.000 0.301 31 F C 2.550 178.392 175.800 0.070 0.000 1.082 31 F CA 1.279 59.326 58.000 0.079 0.000 1.313 31 F CB -0.539 38.524 39.000 0.106 0.000 1.024 31 F HN 0.070 nan 8.300 nan 0.000 0.495 32 R N 0.664 121.307 120.500 0.238 0.000 2.062 32 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 32 R C 2.209 178.566 176.300 0.095 0.000 1.136 32 R CA 1.621 57.802 56.100 0.135 0.000 0.948 32 R CB -0.726 29.630 30.300 0.093 0.000 0.845 32 R HN 0.251 nan 8.270 nan 0.000 0.430 33 Q N 0.306 120.149 119.800 0.073 0.000 2.135 33 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 33 Q C 1.821 177.854 176.000 0.056 0.000 0.981 33 Q CA 2.128 57.959 55.803 0.046 0.000 0.856 33 Q CB -0.413 28.339 28.738 0.024 0.000 0.902 33 Q HN 0.388 nan 8.270 nan 0.000 0.425 34 A N 0.294 123.159 122.820 0.076 0.000 1.986 34 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 34 A C 2.264 179.896 177.584 0.079 0.000 1.171 34 A CA 2.623 54.711 52.037 0.085 0.000 0.640 34 A CB -1.228 17.851 19.000 0.132 0.000 0.811 34 A HN 0.504 nan 8.150 nan 0.000 0.451 35 K N -0.569 119.878 120.400 0.077 0.000 1.978 35 K HA 0.057 4.377 4.320 -0.000 0.000 0.214 35 K C 2.523 179.150 176.600 0.045 0.000 1.049 35 K CA 2.334 58.656 56.287 0.058 0.000 0.939 35 K CB -1.644 30.886 32.500 0.050 0.000 0.721 35 K HN 1.074 nan 8.250 nan 0.000 0.441 36 A N 0.928 123.771 122.820 0.038 0.000 1.873 36 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 36 A C 2.856 180.459 177.584 0.032 0.000 1.193 36 A CA 2.492 54.545 52.037 0.027 0.000 0.629 36 A CB -1.471 17.540 19.000 0.018 0.000 0.826 36 A HN 0.823 nan 8.150 nan 0.000 0.447 37 G N -0.402 108.425 108.800 0.045 0.000 2.476 37 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 37 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 37 G C 1.591 176.525 174.900 0.057 0.000 1.164 37 G CA 1.197 46.333 45.100 0.060 0.000 0.768 37 G HN 0.450 nan 8.290 nan 0.000 0.560 38 L N 0.589 121.845 121.223 0.055 0.000 2.005 38 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 38 L C 3.469 180.364 176.870 0.043 0.000 1.072 38 L CA 0.919 55.791 54.840 0.053 0.000 0.744 38 L CB -0.629 41.464 42.059 0.056 0.000 0.895 38 L HN 0.303 nan 8.230 nan 0.000 0.433 39 A N 0.548 123.390 122.820 0.037 0.000 1.881 39 A HA -0.352 3.968 4.320 -0.000 0.000 0.219 39 A C 2.543 180.141 177.584 0.024 0.000 1.215 39 A CA 2.530 54.584 52.037 0.028 0.000 0.648 39 A CB -1.108 17.906 19.000 0.024 0.000 0.832 39 A HN 0.443 nan 8.150 nan 0.000 0.455 40 A N -0.570 122.261 122.820 0.018 0.000 1.958 40 A HA 0.017 4.337 4.320 -0.000 0.000 0.221 40 A C 2.515 180.107 177.584 0.014 0.000 1.178 40 A CA 2.728 54.767 52.037 0.003 0.000 0.642 40 A CB -1.088 17.911 19.000 -0.002 0.000 0.816 40 A HN 1.309 nan 8.150 nan 0.000 0.453 41 A N -0.176 122.664 122.820 0.033 0.000 1.898 41 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 41 A C 1.893 179.499 177.584 0.036 0.000 1.181 41 A CA 1.857 53.917 52.037 0.039 0.000 0.620 41 A CB -0.707 18.326 19.000 0.055 0.000 0.819 41 A HN 0.607 nan 8.150 nan 0.000 0.442 42 N N 0.445 119.166 118.700 0.035 0.000 2.069 42 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 42 N C 1.893 177.422 175.510 0.031 0.000 1.031 42 N CA 1.764 54.835 53.050 0.034 0.000 0.852 42 N CB -0.381 38.124 38.487 0.031 0.000 1.018 42 N HN 0.470 nan 8.380 nan 0.000 0.423 43 A N 0.931 123.768 122.820 0.028 0.000 1.851 43 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 43 A C 2.193 179.801 177.584 0.039 0.000 1.195 43 A CA 1.260 53.316 52.037 0.030 0.000 0.622 43 A CB -1.042 17.973 19.000 0.024 0.000 0.831 43 A HN 0.236 nan 8.150 nan 0.000 0.444 44 L N -0.701 120.543 121.223 0.035 0.000 2.013 44 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 44 L C 2.838 179.735 176.870 0.044 0.000 1.073 44 L CA 1.945 56.814 54.840 0.048 0.000 0.753 44 L CB -1.138 40.945 42.059 0.042 0.000 0.890 44 L HN 0.395 nan 8.230 nan 0.000 0.432 45 T N -0.825 113.749 114.554 0.035 0.000 2.720 45 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 45 T C 2.125 176.845 174.700 0.035 0.000 1.037 45 T CA 1.735 63.854 62.100 0.031 0.000 1.144 45 T CB -0.286 68.601 68.868 0.032 0.000 0.864 45 T HN 0.568 nan 8.240 nan 0.000 0.444 46 S N 1.874 117.596 115.700 0.035 0.000 2.387 46 S HA 0.121 4.591 4.470 -0.000 0.000 0.226 46 S C 2.114 176.738 174.600 0.039 0.000 1.026 46 S CA 0.741 58.962 58.200 0.034 0.000 0.972 46 S CB -0.435 62.783 63.200 0.031 0.000 0.814 46 S HN 0.459 nan 8.310 nan 0.000 0.477 47 A N 0.942 123.790 122.820 0.047 0.000 2.291 47 A HA 0.711 5.031 4.320 -0.000 0.000 0.220 47 A C 2.067 179.686 177.584 0.060 0.000 1.262 47 A CA 0.725 52.795 52.037 0.054 0.000 0.867 47 A CB -1.125 17.914 19.000 0.065 0.000 0.888 47 A HN 0.774 nan 8.150 nan 0.000 0.487 48 A N 0.819 123.669 122.820 0.051 0.000 1.859 48 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 48 A C 1.798 179.411 177.584 0.049 0.000 1.198 48 A CA 2.058 54.124 52.037 0.050 0.000 0.629 48 A CB -0.486 18.537 19.000 0.037 0.000 0.830 48 A HN 0.486 nan 8.150 nan 0.000 0.446 49 D N -0.218 120.206 120.400 0.040 0.000 2.084 49 D HA 0.000 4.640 4.640 -0.000 0.000 0.196 49 D C 2.332 178.655 176.300 0.038 0.000 0.985 49 D CA 1.556 55.575 54.000 0.032 0.000 0.826 49 D CB -0.802 40.013 40.800 0.025 0.000 0.978 49 D HN 0.413 nan 8.370 nan 0.000 0.456 50 A N 1.198 124.047 122.820 0.048 0.000 1.903 50 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 50 A C 2.439 180.083 177.584 0.100 0.000 1.191 50 A CA 1.422 53.498 52.037 0.064 0.000 0.638 50 A CB -1.053 17.986 19.000 0.066 0.000 0.823 50 A HN 0.223 nan 8.150 nan 0.000 0.451 51 L N -0.897 120.395 121.223 0.115 0.000 2.017 51 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 51 L C 2.583 179.528 176.870 0.124 0.000 1.073 51 L CA 1.561 56.506 54.840 0.176 0.000 0.745 51 L CB -0.491 41.658 42.059 0.150 0.000 0.894 51 L HN 0.433 nan 8.230 nan 0.000 0.432 52 I N -1.164 119.439 120.570 0.056 0.000 2.090 52 I HA -0.302 3.868 4.170 -0.000 0.000 0.236 52 I C 2.702 178.775 176.117 -0.072 0.000 1.064 52 I CA 1.230 62.529 61.300 -0.002 0.000 1.324 52 I CB -0.449 37.554 38.000 0.005 0.000 1.044 52 I HN 0.133 nan 8.210 nan 0.000 0.399 53 S N 0.811 116.482 115.700 -0.048 0.000 2.380 53 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 53 S C 2.095 176.604 174.600 -0.153 0.000 1.050 53 S CA 1.869 60.027 58.200 -0.071 0.000 1.100 53 S CB -1.101 62.085 63.200 -0.024 0.000 0.984 53 S HN 0.691 nan 8.310 nan 0.000 0.434 54 G N 1.170 109.889 108.800 -0.135 0.000 2.491 54 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 54 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 54 G C 1.590 175.911 174.900 -0.965 0.000 1.180 54 G CA 1.370 46.278 45.100 -0.321 0.000 0.774 54 G HN 0.649 nan 8.290 nan 0.000 0.562 55 A N 1.300 123.609 122.820 -0.853 0.000 1.851 55 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 55 A C 2.916 180.141 177.584 -0.597 0.000 1.195 55 A CA 2.905 54.472 52.037 -0.784 0.000 0.622 55 A CB -1.232 17.639 19.000 -0.216 0.000 0.831 55 A HN 1.135 nan 8.150 nan 0.000 0.444 56 A N -1.236 121.294 122.820 -0.483 0.000 1.894 56 A HA -0.375 3.945 4.320 -0.000 0.000 0.220 56 A C 2.145 179.167 177.584 -0.936 0.000 1.237 56 A CA 2.760 54.386 52.037 -0.685 0.000 0.660 56 A CB -0.846 17.904 19.000 -0.417 0.000 0.835 56 A HN 0.547 nan 8.150 nan 0.000 0.461 57 Q N -0.742 118.760 119.800 -0.497 0.000 2.077 57 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 57 Q C 2.234 178.060 176.000 -0.291 0.000 0.989 57 Q CA 2.338 57.992 55.803 -0.248 0.000 0.853 57 Q CB -0.754 27.898 28.738 -0.143 0.000 0.907 57 Q HN 0.651 nan 8.270 nan 0.000 0.418 58 A N -0.796 121.776 122.820 -0.413 0.000 1.883 58 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 58 A C 2.284 179.737 177.584 -0.218 0.000 1.186 58 A CA 1.893 53.758 52.037 -0.286 0.000 0.624 58 A CB -0.964 17.831 19.000 -0.342 0.000 0.822 58 A HN 0.263 nan 8.150 nan 0.000 0.444 59 V N -1.153 118.577 119.914 -0.307 0.000 2.261 59 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 59 V C 2.414 178.437 176.094 -0.118 0.000 1.047 59 V CA 2.029 64.223 62.300 -0.177 0.000 1.015 59 V CB -1.274 30.342 31.823 -0.345 0.000 0.642 59 V HN 0.644 nan 8.190 nan 0.000 0.446 60 Y N 1.204 121.398 120.300 -0.178 0.000 2.298 60 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 60 Y C 2.459 178.261 175.900 -0.164 0.000 1.164 60 Y CA 1.096 59.075 58.100 -0.202 0.000 1.229 60 Y CB -1.155 37.189 38.460 -0.193 0.000 0.977 60 Y HN 0.363 nan 8.280 nan 0.000 0.538 61 N N -1.092 117.599 118.700 -0.015 0.000 2.173 61 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 61 N C 2.170 177.604 175.510 -0.126 0.000 1.025 61 N CA 1.316 54.331 53.050 -0.057 0.000 0.852 61 N CB -0.706 37.745 38.487 -0.059 0.000 0.998 61 N HN 0.191 nan 8.380 nan 0.000 0.427 62 S N -0.481 115.084 115.700 -0.224 0.000 2.383 62 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 62 S C 0.022 174.255 174.600 -0.611 0.000 1.026 62 S CA 0.833 58.748 58.200 -0.475 0.000 0.981 62 S CB -0.095 62.680 63.200 -0.709 0.000 0.818 62 S HN 0.209 nan 8.310 nan 0.000 0.472 63 F N 1.643 121.534 119.950 -0.097 0.000 2.471 63 F HA 0.425 4.952 4.527 0.000 0.000 0.318 63 F C -1.785 173.790 175.800 -0.374 0.000 1.308 63 F CA -2.267 55.606 58.000 -0.211 0.000 1.162 63 F CB 1.258 40.026 39.000 -0.387 0.000 1.383 63 F HN 0.071 nan 8.300 nan 0.000 0.552 64 P HA -0.261 nan 4.420 nan 0.000 0.217 64 P C 1.572 178.806 177.300 -0.109 0.000 1.148 64 P CA 1.678 64.739 63.100 -0.064 0.000 0.828 64 P CB -0.264 31.433 31.700 -0.005 0.000 0.783 65 Y N 0.644 120.935 120.300 -0.015 0.000 2.298 65 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 65 Y C 2.129 177.897 175.900 -0.221 0.000 1.164 65 Y CA 1.587 59.623 58.100 -0.107 0.000 1.229 65 Y CB -2.606 35.803 38.460 -0.084 0.000 0.977 65 Y HN -0.008 nan 8.280 nan 0.000 0.538 66 T N -2.687 111.484 114.554 -0.640 0.000 3.007 66 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 66 T C 1.499 175.998 174.700 -0.334 0.000 1.107 66 T CA 1.219 62.996 62.100 -0.538 0.000 1.118 66 T CB -0.906 67.508 68.868 -0.758 0.000 0.889 66 T HN 0.646 nan 8.240 nan 0.000 0.506 67 T N -1.278 113.092 114.554 -0.306 0.000 3.044 67 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 67 T C 2.037 176.611 174.700 -0.210 0.000 1.081 67 T CA 0.363 62.275 62.100 -0.313 0.000 1.040 67 T CB -0.700 67.944 68.868 -0.373 0.000 0.962 67 T HN 0.739 nan 8.240 nan 0.000 0.506 68 C N -0.612 118.586 119.300 -0.170 0.000 3.270 68 C HA 0.567 5.027 4.460 -0.000 0.000 0.369 68 C C 1.030 175.950 174.990 -0.117 0.000 1.326 68 C CA -1.065 57.881 59.018 -0.120 0.000 1.846 68 C CB -1.155 26.534 27.740 -0.086 0.000 2.534 68 C HN 0.380 nan 8.230 nan 0.000 0.649 69 M N 2.976 122.455 119.600 -0.201 0.000 2.248 69 M HA 0.128 4.608 4.480 -0.000 0.000 0.345 69 M C 0.225 176.494 176.300 -0.053 0.000 1.243 69 M CA 0.953 56.114 55.300 -0.232 0.000 1.090 69 M CB 0.530 32.740 32.600 -0.649 0.000 1.683 69 M HN 0.401 nan 8.290 nan 0.000 0.450 70 Q N 1.997 121.813 119.800 0.026 0.000 2.454 70 Q HA 0.500 4.840 4.340 -0.000 0.000 0.247 70 Q C 0.364 176.483 176.000 0.197 0.000 1.028 70 Q CA 0.634 56.490 55.803 0.088 0.000 0.910 70 Q CB 0.864 29.639 28.738 0.061 0.000 1.276 70 Q HN 0.966 nan 8.270 nan 0.000 0.489 71 G N 1.611 110.507 108.800 0.159 0.000 2.662 71 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 71 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 71 G C -2.275 172.731 174.900 0.177 0.000 1.271 71 G CA -0.436 44.764 45.100 0.166 0.000 0.816 71 G HN 0.453 nan 8.290 nan 0.000 0.608 72 P HA 0.030 nan 4.420 nan 0.000 0.230 72 P C 1.505 178.861 177.300 0.093 0.000 1.168 72 P CA 1.194 64.356 63.100 0.103 0.000 0.793 72 P CB -0.038 31.727 31.700 0.108 0.000 0.851 73 N N -1.172 117.549 118.700 0.035 0.000 2.512 73 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 73 N C 0.203 175.687 175.510 -0.043 0.000 1.073 73 N CA 0.692 53.729 53.050 -0.021 0.000 0.911 73 N CB -0.698 37.706 38.487 -0.138 0.000 0.964 73 N HN 0.158 nan 8.380 nan 0.000 0.447 74 Y N 0.022 120.397 120.300 0.126 0.000 2.654 74 Y HA 0.643 5.193 4.550 -0.000 0.000 0.328 74 Y C 0.524 176.381 175.900 -0.071 0.000 1.174 74 Y CA -1.498 56.601 58.100 -0.002 0.000 1.293 74 Y CB 1.004 39.485 38.460 0.035 0.000 1.464 74 Y HN 0.042 nan 8.280 nan 0.000 0.559 75 A N -0.239 122.593 122.820 0.020 0.000 3.105 75 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 75 A C 0.775 178.263 177.584 -0.161 0.000 0.977 75 A CA 0.236 52.220 52.037 -0.088 0.000 1.020 75 A CB -0.834 18.084 19.000 -0.136 0.000 1.098 75 A HN 0.748 nan 8.150 nan 0.000 0.497 76 A N 0.221 122.992 122.820 -0.082 0.000 1.975 76 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 76 A C 1.042 178.571 177.584 -0.092 0.000 1.170 76 A CA 1.240 53.214 52.037 -0.104 0.000 0.656 76 A CB -0.194 18.771 19.000 -0.058 0.000 0.821 76 A HN 0.639 nan 8.150 nan 0.000 0.449 77 D N -2.080 118.286 120.400 -0.056 0.000 2.529 77 D HA 0.303 4.943 4.640 -0.000 0.000 0.273 77 D C 0.816 177.079 176.300 -0.061 0.000 1.197 77 D CA -0.423 53.548 54.000 -0.048 0.000 1.070 77 D CB 0.200 40.989 40.800 -0.018 0.000 1.134 77 D HN -0.029 nan 8.370 nan 0.000 0.590 78 Q N -0.316 119.457 119.800 -0.046 0.000 2.079 78 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 78 Q C 2.083 178.066 176.000 -0.029 0.000 0.974 78 Q CA 1.694 57.471 55.803 -0.042 0.000 0.840 78 Q CB -0.244 28.475 28.738 -0.031 0.000 0.898 78 Q HN 0.548 nan 8.270 nan 0.000 0.430 79 R N -0.665 119.824 120.500 -0.017 0.000 2.113 79 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 79 R C 2.015 178.311 176.300 -0.007 0.000 1.142 79 R CA 1.860 57.955 56.100 -0.007 0.000 0.953 79 R CB -0.894 29.409 30.300 0.004 0.000 0.860 79 R HN 0.452 nan 8.270 nan 0.000 0.438 80 G N 0.580 109.376 108.800 -0.007 0.000 2.404 80 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 80 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 80 G C 1.447 176.342 174.900 -0.008 0.000 1.174 80 G CA 0.779 45.878 45.100 -0.002 0.000 0.780 80 G HN 0.261 nan 8.290 nan 0.000 0.537 81 K N 0.362 120.744 120.400 -0.030 0.000 2.103 81 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 81 K C 2.144 178.756 176.600 0.021 0.000 1.048 81 K CA 1.508 57.795 56.287 0.001 0.000 0.930 81 K CB -0.118 32.344 32.500 -0.063 0.000 0.716 81 K HN 0.168 nan 8.250 nan 0.000 0.444 82 D N 0.168 120.564 120.400 -0.007 0.000 2.084 82 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 82 D C 1.677 177.958 176.300 -0.033 0.000 0.990 82 D CA 1.045 55.035 54.000 -0.017 0.000 0.826 82 D CB -0.019 40.770 40.800 -0.018 0.000 0.971 82 D HN 0.079 nan 8.370 nan 0.000 0.453 83 K N 0.400 120.783 120.400 -0.029 0.000 2.052 83 K HA -0.203 4.117 4.320 -0.000 0.000 0.215 83 K C 2.386 178.962 176.600 -0.041 0.000 1.053 83 K CA 1.059 57.321 56.287 -0.041 0.000 0.934 83 K CB -1.126 31.363 32.500 -0.018 0.000 0.717 83 K HN 0.245 nan 8.250 nan 0.000 0.450 84 C N 0.947 120.240 119.300 -0.012 0.000 2.413 84 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 84 C C 2.979 177.932 174.990 -0.062 0.000 1.236 84 C CA 1.149 60.150 59.018 -0.028 0.000 1.735 84 C CB -1.068 26.660 27.740 -0.020 0.000 2.031 84 C HN 0.566 nan 8.230 nan 0.000 0.474 85 A N 0.348 123.136 122.820 -0.054 0.000 1.873 85 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 85 A C 2.344 179.862 177.584 -0.109 0.000 1.193 85 A CA 2.018 54.014 52.037 -0.069 0.000 0.629 85 A CB -0.939 18.034 19.000 -0.045 0.000 0.826 85 A HN 0.728 nan 8.150 nan 0.000 0.447 86 R N -0.393 120.008 120.500 -0.165 0.000 2.136 86 R HA -0.268 4.072 4.340 -0.000 0.000 0.242 86 R C 1.691 177.626 176.300 -0.608 0.000 1.131 86 R CA 2.466 58.344 56.100 -0.369 0.000 0.937 86 R CB -0.612 29.470 30.300 -0.363 0.000 0.863 86 R HN 0.548 nan 8.270 nan 0.000 0.435 87 D N 0.128 120.335 120.400 -0.323 0.000 2.084 87 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 87 D C 1.963 178.408 176.300 0.241 0.000 0.990 87 D CA 1.445 55.421 54.000 -0.039 0.000 0.826 87 D CB -0.284 40.738 40.800 0.370 0.000 0.971 87 D HN 0.343 nan 8.370 nan 0.000 0.453 88 I N 0.885 121.570 120.570 0.191 0.000 2.226 88 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 88 I C 2.523 178.761 176.117 0.202 0.000 1.100 88 I CA 1.258 62.690 61.300 0.221 0.000 1.374 88 I CB -1.021 37.003 38.000 0.039 0.000 1.057 88 I HN 0.020 nan 8.210 nan 0.000 0.413 89 G N 1.044 109.886 108.800 0.071 0.000 2.553 89 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 89 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 89 G C 1.481 176.505 174.900 0.206 0.000 1.195 89 G CA 0.889 46.036 45.100 0.078 0.000 0.779 89 G HN 0.191 nan 8.290 nan 0.000 0.577 90 Y N 0.307 120.643 120.300 0.059 0.000 2.069 90 Y HA -0.205 4.345 4.550 -0.000 0.000 0.278 90 Y C 2.712 178.582 175.900 -0.051 0.000 1.175 90 Y CA 0.841 58.926 58.100 -0.025 0.000 1.134 90 Y CB -1.516 36.912 38.460 -0.054 0.000 0.965 90 Y HN 0.302 nan 8.280 nan 0.000 0.498 91 Y N -0.868 119.556 120.300 0.206 0.000 2.053 91 Y HA -0.287 4.263 4.550 -0.000 0.000 0.277 91 Y C 2.585 178.535 175.900 0.084 0.000 1.159 91 Y CA 1.714 59.896 58.100 0.136 0.000 1.125 91 Y CB -1.140 37.412 38.460 0.153 0.000 0.969 91 Y HN 0.096 nan 8.280 nan 0.000 0.492 92 L N 0.331 121.698 121.223 0.240 0.000 1.989 92 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 92 L C 2.545 179.416 176.870 0.002 0.000 1.071 92 L CA 1.904 56.822 54.840 0.131 0.000 0.749 92 L CB -0.752 41.377 42.059 0.117 0.000 0.890 92 L HN 0.123 nan 8.230 nan 0.000 0.431 93 R N -1.259 119.204 120.500 -0.062 0.000 2.115 93 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 93 R C 2.237 178.211 176.300 -0.543 0.000 1.133 93 R CA 2.453 58.363 56.100 -0.317 0.000 0.935 93 R CB -0.264 29.854 30.300 -0.303 0.000 0.853 93 R HN 0.303 nan 8.270 nan 0.000 0.433 94 M N -0.086 119.329 119.600 -0.307 0.000 2.108 94 M HA -0.182 4.298 4.480 -0.000 0.000 0.257 94 M C 2.309 178.552 176.300 -0.095 0.000 1.071 94 M CA 1.453 56.668 55.300 -0.142 0.000 1.093 94 M CB -0.967 31.614 32.600 -0.031 0.000 1.345 94 M HN 0.129 nan 8.290 nan 0.000 0.403 95 V N 0.515 120.403 119.914 -0.043 0.000 2.343 95 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 95 V C 2.723 178.792 176.094 -0.042 0.000 1.051 95 V CA 2.232 64.535 62.300 0.006 0.000 1.036 95 V CB -1.441 30.457 31.823 0.124 0.000 0.654 95 V HN 0.658 nan 8.190 nan 0.000 0.451 96 T N -1.797 112.714 114.554 -0.072 0.000 2.708 96 T HA -0.278 4.072 4.350 -0.000 0.000 0.266 96 T C 1.896 176.621 174.700 0.042 0.000 1.037 96 T CA 1.818 63.899 62.100 -0.031 0.000 1.146 96 T CB -0.622 68.211 68.868 -0.058 0.000 0.865 96 T HN 0.365 nan 8.240 nan 0.000 0.435 97 Y N 1.376 121.652 120.300 -0.040 0.000 2.114 97 Y HA -0.099 4.451 4.550 -0.000 0.000 0.282 97 Y C 3.295 179.108 175.900 -0.145 0.000 1.165 97 Y CA -0.191 57.876 58.100 -0.055 0.000 1.148 97 Y CB -1.577 36.878 38.460 -0.008 0.000 0.972 97 Y HN 0.370 nan 8.280 nan 0.000 0.504 98 C N -0.325 118.899 119.300 -0.127 0.000 2.413 98 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 98 C C 2.922 177.679 174.990 -0.388 0.000 1.265 98 C CA 0.779 59.476 59.018 -0.535 0.000 1.752 98 C CB -1.532 25.407 27.740 -1.334 0.000 1.998 98 C HN 0.479 nan 8.230 nan 0.000 0.489 99 L N 0.170 121.313 121.223 -0.134 0.000 2.056 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 99 L C 2.484 179.390 176.870 0.059 0.000 1.078 99 L CA 1.376 56.273 54.840 0.095 0.000 0.749 99 L CB -0.461 41.670 42.059 0.121 0.000 0.901 99 L HN 0.346 nan 8.230 nan 0.000 0.433 100 I N -0.255 120.341 120.570 0.042 0.000 2.252 100 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 100 I C 2.649 178.775 176.117 0.015 0.000 1.102 100 I CA 1.233 62.561 61.300 0.047 0.000 1.385 100 I CB -0.512 37.531 38.000 0.073 0.000 1.064 100 I HN 0.204 nan 8.210 nan 0.000 0.414 101 A N 0.199 123.008 122.820 -0.018 0.000 2.016 101 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 101 A C 1.925 179.479 177.584 -0.051 0.000 1.162 101 A CA 1.147 53.155 52.037 -0.049 0.000 0.662 101 A CB -0.513 18.438 19.000 -0.081 0.000 0.812 101 A HN 0.568 nan 8.150 nan 0.000 0.450 102 G N -2.747 106.042 108.800 -0.018 0.000 2.132 102 G HA2 0.249 4.209 3.960 -0.000 0.000 0.234 102 G HA3 0.249 4.209 3.960 -0.000 0.000 0.234 102 G C 0.595 175.524 174.900 0.049 0.000 0.989 102 G CA 0.358 45.474 45.100 0.027 0.000 0.676 102 G HN 1.859 nan 8.290 nan 0.000 0.522 103 G N -2.304 106.493 108.800 -0.005 0.000 2.550 103 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 103 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 103 G C 0.661 175.454 174.900 -0.177 0.000 1.402 103 G CA 0.894 45.991 45.100 -0.006 0.000 0.784 103 G HN 1.252 nan 8.290 nan 0.000 0.482 104 T N -1.962 112.496 114.554 -0.161 0.000 3.085 104 T HA 0.163 4.513 4.350 -0.000 0.000 0.263 104 T C 2.398 176.997 174.700 -0.168 0.000 1.127 104 T CA 1.679 63.622 62.100 -0.262 0.000 1.103 104 T CB -0.282 68.283 68.868 -0.505 0.000 0.921 104 T HN 1.324 nan 8.240 nan 0.000 0.510 105 G N 3.176 111.881 108.800 -0.157 0.000 2.808 105 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 105 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 105 G C -0.532 174.237 174.900 -0.219 0.000 1.210 105 G CA 1.320 46.324 45.100 -0.160 0.000 0.777 105 G HN 0.498 nan 8.290 nan 0.000 0.640 106 P HA -0.021 nan 4.420 nan 0.000 0.220 106 P C 1.985 179.182 177.300 -0.172 0.000 1.148 106 P CA 1.110 64.033 63.100 -0.295 0.000 0.803 106 P CB -0.084 31.605 31.700 -0.019 0.000 0.782 107 M N -0.708 118.853 119.600 -0.064 0.000 2.193 107 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 107 M C 1.232 177.533 176.300 0.002 0.000 1.071 107 M CA 1.760 57.068 55.300 0.013 0.000 1.140 107 M CB -0.392 32.251 32.600 0.072 0.000 1.369 107 M HN -0.182 nan 8.290 nan 0.000 0.423 108 D N 0.372 120.775 120.400 0.005 0.000 2.104 108 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 108 D C 1.732 177.984 176.300 -0.080 0.000 0.994 108 D CA 1.569 55.574 54.000 0.008 0.000 0.830 108 D CB -0.294 40.516 40.800 0.018 0.000 0.959 108 D HN 0.547 nan 8.370 nan 0.000 0.452 109 E N -1.130 118.941 120.200 -0.215 0.000 2.170 109 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 109 E C 1.551 178.057 176.600 -0.156 0.000 0.981 109 E CA 0.379 56.621 56.400 -0.262 0.000 0.830 109 E CB 0.188 29.618 29.700 -0.450 0.000 0.775 109 E HN 0.256 nan 8.360 nan 0.000 0.470 110 Y N -0.494 119.776 120.300 -0.050 0.000 2.397 110 Y HA 0.115 4.665 4.550 -0.000 0.000 0.292 110 Y C 1.798 177.631 175.900 -0.112 0.000 1.115 110 Y CA 0.398 58.451 58.100 -0.078 0.000 1.208 110 Y CB 0.068 38.488 38.460 -0.068 0.000 1.046 110 Y HN 0.082 nan 8.280 nan 0.000 0.552 111 L N -2.060 119.177 121.223 0.023 0.000 2.691 111 L HA 0.195 4.535 4.340 -0.000 0.000 0.185 111 L C 1.672 178.496 176.870 -0.078 0.000 1.081 111 L CA 0.449 55.237 54.840 -0.087 0.000 0.865 111 L CB -0.343 41.582 42.059 -0.223 0.000 1.370 111 L HN -0.109 nan 8.230 nan 0.000 0.488 112 I N 1.797 122.338 120.570 -0.048 0.000 2.226 112 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 112 I C 1.352 177.453 176.117 -0.027 0.000 1.100 112 I CA 0.927 62.207 61.300 -0.033 0.000 1.374 112 I CB -0.335 37.659 38.000 -0.010 0.000 1.057 112 I HN 0.284 nan 8.210 nan 0.000 0.413 113 A N 0.755 123.564 122.820 -0.019 0.000 2.438 113 A HA 0.433 4.753 4.320 -0.000 0.000 0.280 113 A C 1.318 178.896 177.584 -0.010 0.000 1.160 113 A CA 0.507 52.535 52.037 -0.014 0.000 0.821 113 A CB -0.748 18.243 19.000 -0.016 0.000 1.101 113 A HN 0.730 nan 8.150 nan 0.000 0.515 114 G N 2.297 111.092 108.800 -0.008 0.000 2.195 114 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 114 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 114 G C 0.954 175.854 174.900 0.001 0.000 0.984 114 G CA 0.565 45.665 45.100 0.000 0.000 0.633 114 G HN 1.014 nan 8.290 nan 0.000 0.525 115 I N 1.927 122.489 120.570 -0.014 0.000 2.145 115 I HA -0.132 4.038 4.170 -0.000 0.000 0.244 115 I C 2.301 178.410 176.117 -0.012 0.000 1.075 115 I CA 2.704 63.990 61.300 -0.023 0.000 1.332 115 I CB -0.347 37.628 38.000 -0.041 0.000 1.033 115 I HN 0.290 nan 8.210 nan 0.000 0.410 116 D N 0.312 120.704 120.400 -0.014 0.000 2.154 116 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 116 D C 2.182 178.482 176.300 -0.001 0.000 1.003 116 D CA 1.869 55.861 54.000 -0.014 0.000 0.849 116 D CB -0.274 40.516 40.800 -0.016 0.000 0.942 116 D HN 0.488 nan 8.370 nan 0.000 0.446 117 E N -0.249 119.957 120.200 0.010 0.000 2.106 117 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 117 E C 2.304 178.942 176.600 0.063 0.000 0.984 117 E CA 0.361 56.774 56.400 0.022 0.000 0.806 117 E CB 0.020 29.733 29.700 0.022 0.000 0.750 117 E HN 0.055 nan 8.360 nan 0.000 0.458 118 V N 1.878 121.845 119.914 0.089 0.000 2.255 118 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 118 V C 1.785 178.005 176.094 0.211 0.000 1.051 118 V CA 1.918 64.329 62.300 0.185 0.000 1.018 118 V CB -0.561 31.330 31.823 0.115 0.000 0.641 118 V HN 0.307 nan 8.190 nan 0.000 0.445 119 N N -0.158 118.597 118.700 0.092 0.000 2.120 119 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 119 N C 1.967 177.499 175.510 0.036 0.000 1.024 119 N CA 1.296 54.381 53.050 0.058 0.000 0.852 119 N CB -0.431 38.046 38.487 -0.018 0.000 1.003 119 N HN 0.404 nan 8.380 nan 0.000 0.424 120 R N 0.382 120.890 120.500 0.014 0.000 2.062 120 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 120 R C 1.846 178.130 176.300 -0.026 0.000 1.136 120 R CA 1.522 57.611 56.100 -0.018 0.000 0.948 120 R CB -0.429 29.857 30.300 -0.023 0.000 0.845 120 R HN 0.187 nan 8.270 nan 0.000 0.430 121 T N 0.333 114.871 114.554 -0.027 0.000 2.684 121 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 121 T C 1.193 175.735 174.700 -0.264 0.000 1.036 121 T CA 1.448 63.455 62.100 -0.156 0.000 1.148 121 T CB -0.210 68.532 68.868 -0.210 0.000 0.863 121 T HN 0.167 nan 8.240 nan 0.000 0.436 122 F N 1.031 120.974 119.950 -0.012 0.000 2.732 122 F HA 0.269 4.796 4.527 -0.000 0.000 0.303 122 F C 0.836 176.617 175.800 -0.031 0.000 1.110 122 F CA -0.243 57.754 58.000 -0.005 0.000 1.355 122 F CB -0.505 38.509 39.000 0.023 0.000 1.081 122 F HN 0.106 nan 8.300 nan 0.000 0.565 123 E N 1.232 121.464 120.200 0.054 0.000 2.210 123 E HA -0.218 4.132 4.350 -0.000 0.000 0.201 123 E C -0.759 175.797 176.600 -0.074 0.000 1.339 123 E CA -0.002 56.378 56.400 -0.033 0.000 0.699 123 E CB -1.401 28.265 29.700 -0.057 0.000 1.126 123 E HN 0.385 nan 8.360 nan 0.000 0.355 124 L N 0.093 121.274 121.223 -0.071 0.000 2.334 124 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 124 L C 0.635 177.154 176.870 -0.585 0.000 1.036 124 L CA -0.766 53.951 54.840 -0.205 0.000 0.807 124 L CB 1.823 43.984 42.059 0.171 0.000 1.231 124 L HN 0.020 nan 8.230 nan 0.000 0.438 125 S N 1.735 116.535 115.700 -1.501 0.000 2.475 125 S HA 0.324 4.794 4.470 -0.000 0.000 0.281 125 S C -1.716 172.560 174.600 -0.540 0.000 1.198 125 S CA -1.435 56.026 58.200 -1.231 0.000 1.063 125 S CB 1.259 63.310 63.200 -1.914 0.000 0.972 125 S HN 0.352 nan 8.310 nan 0.000 0.486 126 P HA -0.075 nan 4.420 nan 0.000 0.216 126 P C 1.349 178.632 177.300 -0.029 0.000 1.150 126 P CA 1.060 64.129 63.100 -0.052 0.000 0.843 126 P CB 0.088 31.747 31.700 -0.067 0.000 0.787 127 S N -1.825 113.776 115.700 -0.166 0.000 2.382 127 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 127 S C 1.540 176.162 174.600 0.036 0.000 1.027 127 S CA 0.935 59.113 58.200 -0.037 0.000 0.991 127 S CB -0.905 62.282 63.200 -0.021 0.000 0.823 127 S HN 0.215 nan 8.310 nan 0.000 0.469 128 W N 0.960 122.067 121.300 -0.321 0.000 2.354 128 W HA -0.042 4.618 4.660 -0.000 0.000 0.315 128 W C 2.046 178.427 176.519 -0.231 0.000 1.206 128 W CA 0.294 57.394 57.345 -0.408 0.000 1.290 128 W CB -1.682 27.441 29.460 -0.560 0.000 1.152 128 W HN 0.395 nan 8.180 nan 0.000 0.489 129 Y N -0.063 120.277 120.300 0.066 0.000 2.242 129 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 129 Y C 2.515 178.340 175.900 -0.125 0.000 1.137 129 Y CA 1.315 59.343 58.100 -0.120 0.000 1.181 129 Y CB -1.143 37.157 38.460 -0.267 0.000 0.989 129 Y HN -0.191 nan 8.280 nan 0.000 0.527 130 I N -0.014 120.627 120.570 0.118 0.000 2.151 130 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 130 I C 2.479 178.659 176.117 0.105 0.000 1.080 130 I CA 1.815 63.168 61.300 0.088 0.000 1.339 130 I CB -0.274 37.789 38.000 0.104 0.000 1.039 130 I HN 0.185 nan 8.210 nan 0.000 0.409 131 E N 1.200 121.501 120.200 0.168 0.000 2.058 131 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 131 E C 2.121 178.773 176.600 0.087 0.000 0.997 131 E CA 1.765 58.260 56.400 0.158 0.000 0.801 131 E CB -0.242 29.614 29.700 0.260 0.000 0.746 131 E HN 0.436 nan 8.360 nan 0.000 0.450 132 A N 0.443 123.276 122.820 0.022 0.000 1.892 132 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 132 A C 2.337 179.960 177.584 0.064 0.000 1.188 132 A CA 1.803 53.825 52.037 -0.026 0.000 0.631 132 A CB -0.890 18.048 19.000 -0.104 0.000 0.822 132 A HN 0.346 nan 8.150 nan 0.000 0.447 133 L N -0.935 120.311 121.223 0.040 0.000 2.017 133 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 133 L C 2.583 179.520 176.870 0.110 0.000 1.073 133 L CA 1.752 56.639 54.840 0.078 0.000 0.745 133 L CB -0.497 41.592 42.059 0.050 0.000 0.894 133 L HN 0.318 nan 8.230 nan 0.000 0.432 134 K N -0.778 119.681 120.400 0.099 0.000 2.160 134 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 134 K C 2.132 178.779 176.600 0.078 0.000 1.047 134 K CA 1.777 58.114 56.287 0.083 0.000 0.930 134 K CB -0.259 32.287 32.500 0.077 0.000 0.720 134 K HN 0.240 nan 8.250 nan 0.000 0.450 135 Y N 1.276 121.568 120.300 -0.014 0.000 2.153 135 Y HA -0.150 4.399 4.550 -0.000 0.000 0.289 135 Y C 1.875 177.755 175.900 -0.033 0.000 1.127 135 Y CA 1.277 59.357 58.100 -0.033 0.000 1.131 135 Y CB -0.195 38.240 38.460 -0.042 0.000 0.995 135 Y HN -0.097 nan 8.280 nan 0.000 0.505 136 I N 0.547 121.237 120.570 0.199 0.000 2.248 136 I HA -0.379 3.791 4.170 -0.000 0.000 0.248 136 I C 2.388 178.494 176.117 -0.019 0.000 1.107 136 I CA 1.698 63.072 61.300 0.123 0.000 1.373 136 I CB -0.394 37.729 38.000 0.204 0.000 1.055 136 I HN 0.217 nan 8.210 nan 0.000 0.418 137 K N 0.603 120.989 120.400 -0.024 0.000 2.026 137 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 137 K C 1.838 178.162 176.600 -0.459 0.000 1.048 137 K CA 1.549 57.770 56.287 -0.111 0.000 0.929 137 K CB -0.188 32.309 32.500 -0.005 0.000 0.713 137 K HN 0.331 nan 8.250 nan 0.000 0.439 138 A N 0.355 122.955 122.820 -0.367 0.000 2.302 138 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 138 A C 0.755 178.065 177.584 -0.457 0.000 1.243 138 A CA 0.391 52.205 52.037 -0.372 0.000 0.856 138 A CB 0.034 18.871 19.000 -0.271 0.000 0.893 138 A HN 0.264 nan 8.150 nan 0.000 0.491 139 N N -1.575 116.798 118.700 -0.545 0.000 1.938 139 N HA -0.026 4.714 4.740 -0.000 0.000 0.225 139 N C 0.817 176.190 175.510 -0.230 0.000 1.400 139 N CA 0.701 53.498 53.050 -0.422 0.000 0.772 139 N CB 0.081 38.181 38.487 -0.644 0.000 1.124 139 N HN 0.749 nan 8.380 nan 0.000 0.513 140 H N 0.289 119.313 119.070 -0.076 0.000 2.491 140 H HA 0.194 4.750 4.556 -0.000 0.000 0.290 140 H C 1.295 176.611 175.328 -0.020 0.000 1.050 140 H CA 1.152 57.187 56.048 -0.022 0.000 1.309 140 H CB -0.722 29.044 29.762 0.007 0.000 1.392 140 H HN 0.072 nan 8.280 nan 0.000 0.554 141 G N 1.019 109.860 108.800 0.068 0.000 2.393 141 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.299 141 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.299 141 G C -0.216 174.802 174.900 0.197 0.000 0.990 141 G CA 0.633 45.793 45.100 0.100 0.000 1.118 141 G HN 0.471 nan 8.290 nan 0.000 0.513 142 L N -0.050 121.399 121.223 0.376 0.000 2.387 142 L HA 0.780 5.120 4.340 -0.000 0.000 0.266 142 L C 0.868 177.800 176.870 0.102 0.000 1.059 142 L CA -0.353 54.568 54.840 0.136 0.000 0.801 142 L CB 1.767 43.781 42.059 -0.075 0.000 1.223 142 L HN 0.485 nan 8.230 nan 0.000 0.456 143 S N -0.876 114.851 115.700 0.046 0.000 2.618 143 S HA 0.827 5.297 4.470 -0.000 0.000 0.277 143 S C 0.039 174.649 174.600 0.018 0.000 1.138 143 S CA -0.283 57.939 58.200 0.037 0.000 0.844 143 S CB 1.592 64.812 63.200 0.032 0.000 1.127 143 S HN 1.134 nan 8.310 nan 0.000 0.474 144 G N 1.832 110.641 108.800 0.016 0.000 2.614 144 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.303 144 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.303 144 G C 0.296 175.195 174.900 -0.001 0.000 1.270 144 G CA 1.035 46.139 45.100 0.007 0.000 0.988 144 G HN 0.771 nan 8.290 nan 0.000 0.551 145 D N 0.644 121.042 120.400 -0.004 0.000 2.104 145 D HA 0.046 4.686 4.640 -0.000 0.000 0.194 145 D C 2.858 179.145 176.300 -0.022 0.000 0.994 145 D CA 2.609 56.602 54.000 -0.011 0.000 0.830 145 D CB -0.947 39.851 40.800 -0.004 0.000 0.959 145 D HN 0.853 nan 8.370 nan 0.000 0.452 146 A N 1.206 124.015 122.820 -0.019 0.000 1.881 146 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 146 A C 2.358 179.895 177.584 -0.078 0.000 1.215 146 A CA 3.299 55.315 52.037 -0.036 0.000 0.648 146 A CB -1.203 17.778 19.000 -0.031 0.000 0.832 146 A HN 0.279 nan 8.150 nan 0.000 0.455 147 A N -0.890 121.888 122.820 -0.070 0.000 1.865 147 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 147 A C 2.260 179.815 177.584 -0.048 0.000 1.191 147 A CA 2.268 54.259 52.037 -0.076 0.000 0.623 147 A CB -1.229 17.798 19.000 0.046 0.000 0.826 147 A HN 0.657 nan 8.150 nan 0.000 0.444 148 V N -0.033 119.863 119.914 -0.031 0.000 2.332 148 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 148 V C 2.474 178.513 176.094 -0.091 0.000 1.055 148 V CA 2.351 64.628 62.300 -0.039 0.000 1.038 148 V CB -0.882 30.919 31.823 -0.036 0.000 0.651 148 V HN 0.698 nan 8.190 nan 0.000 0.450 149 E N 0.202 120.337 120.200 -0.108 0.000 2.047 149 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 149 E C 2.353 178.813 176.600 -0.234 0.000 0.987 149 E CA 1.250 57.535 56.400 -0.191 0.000 0.799 149 E CB -0.233 29.404 29.700 -0.104 0.000 0.752 149 E HN 0.552 nan 8.360 nan 0.000 0.449 150 A N 1.531 124.295 122.820 -0.094 0.000 1.892 150 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 150 A C 1.908 179.504 177.584 0.021 0.000 1.188 150 A CA 1.874 53.905 52.037 -0.009 0.000 0.631 150 A CB -0.718 18.184 19.000 -0.164 0.000 0.822 150 A HN 0.247 nan 8.150 nan 0.000 0.447 151 N N 0.205 118.903 118.700 -0.002 0.000 2.166 151 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 151 N C 2.091 177.608 175.510 0.012 0.000 1.019 151 N CA 1.715 54.806 53.050 0.068 0.000 0.856 151 N CB -0.509 38.025 38.487 0.077 0.000 0.993 151 N HN 0.654 nan 8.380 nan 0.000 0.426 152 S N -0.053 115.571 115.700 -0.126 0.000 2.383 152 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 152 S C 1.835 176.358 174.600 -0.128 0.000 1.030 152 S CA 0.886 58.969 58.200 -0.196 0.000 1.002 152 S CB -0.500 62.478 63.200 -0.370 0.000 0.829 152 S HN 0.308 nan 8.310 nan 0.000 0.467 153 Y N 1.024 121.374 120.300 0.083 0.000 2.243 153 Y HA 0.226 4.776 4.550 -0.000 0.000 0.293 153 Y C 2.362 178.389 175.900 0.212 0.000 1.124 153 Y CA 0.002 58.182 58.100 0.134 0.000 1.159 153 Y CB -0.911 37.598 38.460 0.082 0.000 1.008 153 Y HN 0.205 nan 8.280 nan 0.000 0.527 154 L N 0.417 121.826 121.223 0.311 0.000 1.989 154 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 154 L C 1.937 178.937 176.870 0.217 0.000 1.071 154 L CA 1.760 56.752 54.840 0.255 0.000 0.749 154 L CB -1.240 40.946 42.059 0.210 0.000 0.890 154 L HN 0.205 nan 8.230 nan 0.000 0.431 155 D N -1.987 118.520 120.400 0.178 0.000 2.144 155 D HA -0.253 4.387 4.640 -0.000 0.000 0.199 155 D C 2.100 178.509 176.300 0.181 0.000 0.984 155 D CA 1.042 55.129 54.000 0.145 0.000 0.834 155 D CB -0.095 40.768 40.800 0.105 0.000 0.955 155 D HN 0.352 nan 8.370 nan 0.000 0.465 156 Y N 1.773 122.137 120.300 0.106 0.000 2.097 156 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 156 Y C 2.344 178.323 175.900 0.131 0.000 1.152 156 Y CA 1.851 60.021 58.100 0.117 0.000 1.136 156 Y CB -0.584 37.974 38.460 0.164 0.000 0.975 156 Y HN -0.046 nan 8.280 nan 0.000 0.498 157 A N 0.400 123.350 122.820 0.217 0.000 1.917 157 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 157 A C 2.333 179.960 177.584 0.070 0.000 1.182 157 A CA 2.285 54.419 52.037 0.162 0.000 0.633 157 A CB -1.301 17.910 19.000 0.351 0.000 0.819 157 A HN 0.605 nan 8.150 nan 0.000 0.448 158 I N -0.135 120.483 120.570 0.080 0.000 2.127 158 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 158 I C 2.385 178.505 176.117 0.004 0.000 1.075 158 I CA 1.486 62.815 61.300 0.047 0.000 1.334 158 I CB -0.465 37.573 38.000 0.064 0.000 1.040 158 I HN 0.401 nan 8.210 nan 0.000 0.405 159 N N 0.826 119.514 118.700 -0.020 0.000 2.149 159 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 159 N C 1.847 177.289 175.510 -0.113 0.000 1.019 159 N CA 1.553 54.570 53.050 -0.056 0.000 0.857 159 N CB -0.142 38.317 38.487 -0.046 0.000 0.997 159 N HN 0.356 nan 8.380 nan 0.000 0.426 160 A N 0.756 123.454 122.820 -0.203 0.000 2.125 160 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 160 A C 1.855 179.391 177.584 -0.080 0.000 1.156 160 A CA 0.832 52.758 52.037 -0.186 0.000 0.671 160 A CB -0.292 18.556 19.000 -0.253 0.000 0.794 160 A HN 0.229 nan 8.150 nan 0.000 0.459 161 L N -0.018 121.179 121.223 -0.043 0.000 2.700 161 L HA 0.179 4.519 4.340 -0.000 0.000 0.234 161 L C 0.126 176.985 176.870 -0.018 0.000 1.156 161 L CA -0.082 54.745 54.840 -0.021 0.000 0.946 161 L CB -0.048 42.012 42.059 0.002 0.000 1.216 161 L HN 0.356 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.687 115.700 -0.021 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 63.202 63.200 0.003 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517