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 2dhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVADGLTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 2.879 124.112 121.223 0.017 0.000 2.457 2 L HA 0.722 5.047 4.340 -0.026 0.000 0.266 2 L C 0.215 177.092 176.870 0.013 0.000 0.979 2 L CA -0.065 54.789 54.840 0.024 0.000 0.857 2 L CB 1.553 43.638 42.059 0.043 0.000 1.213 2 L HN 0.586 nan 8.230 nan 0.000 0.418 3 S N 1.154 116.859 115.700 0.008 0.000 2.579 3 S HA 0.397 4.851 4.470 -0.026 0.000 0.275 3 S C 1.627 176.228 174.600 0.002 0.000 1.345 3 S CA -0.054 58.147 58.200 0.003 0.000 1.031 3 S CB 1.123 64.323 63.200 0.000 0.000 0.892 3 S HN 0.739 nan 8.310 nan 0.000 0.529 4 A N 2.769 125.588 122.820 -0.001 0.000 1.929 4 A HA -0.189 4.116 4.320 -0.026 0.000 0.221 4 A C 2.420 180.002 177.584 -0.004 0.000 1.211 4 A CA 2.554 54.589 52.037 -0.003 0.000 0.657 4 A CB -1.783 17.214 19.000 -0.004 0.000 0.827 4 A HN 1.508 nan 8.150 nan 0.000 0.462 5 A N -0.906 121.913 122.820 -0.003 0.000 2.019 5 A HA -0.142 4.162 4.320 -0.026 0.000 0.219 5 A C 1.692 179.276 177.584 0.000 0.000 1.164 5 A CA 2.062 54.097 52.037 -0.002 0.000 0.644 5 A CB -0.520 18.477 19.000 -0.004 0.000 0.805 5 A HN 0.544 nan 8.150 nan 0.000 0.449 6 D N -0.443 119.959 120.400 0.004 0.000 2.144 6 D HA -0.021 4.603 4.640 -0.026 0.000 0.207 6 D C 1.888 178.192 176.300 0.007 0.000 0.970 6 D CA 1.126 55.134 54.000 0.013 0.000 0.853 6 D CB -0.256 40.559 40.800 0.024 0.000 1.007 6 D HN 0.383 nan 8.370 nan 0.000 0.469 7 K N 0.034 120.432 120.400 -0.002 0.000 2.211 7 K HA -0.082 4.222 4.320 -0.026 0.000 0.204 7 K C 1.762 178.344 176.600 -0.030 0.000 1.047 7 K CA 1.108 57.382 56.287 -0.023 0.000 0.935 7 K CB -0.041 32.449 32.500 -0.016 0.000 0.728 7 K HN 0.122 nan 8.250 nan 0.000 0.452 8 T N 0.846 115.392 114.554 -0.014 0.000 2.739 8 T HA -0.037 4.297 4.350 -0.026 0.000 0.246 8 T C 1.447 176.149 174.700 0.003 0.000 1.058 8 T CA 0.619 62.715 62.100 -0.006 0.000 1.184 8 T CB -0.301 68.565 68.868 -0.003 0.000 0.887 8 T HN 0.133 nan 8.240 nan 0.000 0.408 9 N N 1.339 120.043 118.700 0.006 0.000 2.187 9 N HA -0.128 4.597 4.740 -0.026 0.000 0.194 9 N C 1.785 177.316 175.510 0.035 0.000 1.002 9 N CA 0.852 53.911 53.050 0.014 0.000 0.882 9 N CB -0.686 37.803 38.487 0.005 0.000 1.003 9 N HN 0.192 nan 8.380 nan 0.000 0.443 10 V N 0.952 120.879 119.914 0.022 0.000 2.548 10 V HA -0.138 3.966 4.120 -0.026 0.000 0.249 10 V C 2.037 178.145 176.094 0.023 0.000 1.055 10 V CA 1.382 63.683 62.300 0.001 0.000 1.065 10 V CB -0.234 31.519 31.823 -0.117 0.000 0.681 10 V HN 0.342 nan 8.190 nan 0.000 0.462 11 K N 0.537 120.948 120.400 0.019 0.000 2.137 11 K HA 0.117 4.421 4.320 -0.026 0.000 0.202 11 K C 2.360 179.001 176.600 0.068 0.000 1.052 11 K CA 1.104 57.416 56.287 0.043 0.000 0.961 11 K CB -0.314 32.196 32.500 0.016 0.000 0.741 11 K HN 0.402 nan 8.250 nan 0.000 0.452 12 A N 2.076 124.929 122.820 0.055 0.000 1.865 12 A HA -0.170 4.135 4.320 -0.026 0.000 0.217 12 A C 2.446 180.071 177.584 0.067 0.000 1.191 12 A CA 2.115 54.183 52.037 0.052 0.000 0.623 12 A CB -0.793 18.233 19.000 0.043 0.000 0.826 12 A HN 0.324 nan 8.150 nan 0.000 0.444 13 A N -2.454 120.429 122.820 0.104 0.000 1.930 13 A HA -0.133 4.171 4.320 -0.026 0.000 0.217 13 A C 2.010 179.666 177.584 0.120 0.000 1.175 13 A CA 1.141 53.266 52.037 0.146 0.000 0.627 13 A CB -0.624 18.507 19.000 0.218 0.000 0.815 13 A HN 0.814 nan 8.150 nan 0.000 0.443 14 W N 1.027 122.354 121.300 0.045 0.000 3.256 14 W HA 0.072 4.716 4.660 -0.027 0.000 0.269 14 W C 1.009 177.550 176.519 0.037 0.000 1.310 14 W CA 1.091 58.457 57.345 0.035 0.000 1.673 14 W CB 0.295 29.730 29.460 -0.042 0.000 1.115 14 W HN 0.515 nan 8.180 nan 0.000 0.686 15 S N -1.607 114.078 115.700 -0.025 0.000 2.701 15 S HA 0.153 4.607 4.470 -0.026 0.000 0.242 15 S C 1.169 175.745 174.600 -0.040 0.000 1.025 15 S CA -0.292 57.890 58.200 -0.030 0.000 1.016 15 S CB 0.281 63.498 63.200 0.028 0.000 0.977 15 S HN -0.108 nan 8.310 nan 0.000 0.546 16 K N 1.357 121.721 120.400 -0.059 0.000 2.287 16 K HA 0.328 4.632 4.320 -0.026 0.000 0.199 16 K C 1.871 178.446 176.600 -0.042 0.000 1.061 16 K CA 0.757 57.026 56.287 -0.029 0.000 0.976 16 K CB -0.676 31.828 32.500 0.006 0.000 0.898 16 K HN 0.285 nan 8.250 nan 0.000 0.492 17 V N 1.372 121.215 119.914 -0.118 0.000 2.392 17 V HA -0.205 3.899 4.120 -0.026 0.000 0.249 17 V C 1.994 177.924 176.094 -0.273 0.000 1.059 17 V CA 1.849 63.997 62.300 -0.253 0.000 1.051 17 V CB -1.387 29.990 31.823 -0.743 0.000 0.658 17 V HN 0.499 nan 8.190 nan 0.000 0.455 18 G N 0.794 109.471 108.800 -0.206 0.000 2.678 18 G HA2 -0.388 3.556 3.960 -0.026 0.000 0.362 18 G HA3 -0.388 3.556 3.960 -0.026 0.000 0.362 18 G C 1.054 175.844 174.900 -0.183 0.000 1.169 18 G CA 0.815 45.843 45.100 -0.121 0.000 0.933 18 G HN 1.096 nan 8.290 nan 0.000 0.587 19 G N -0.852 107.798 108.800 -0.249 0.000 3.440 19 G HA2 0.465 4.409 3.960 -0.026 0.000 0.263 19 G HA3 0.465 4.409 3.960 -0.026 0.000 0.263 19 G C 0.747 175.246 174.900 -0.668 0.000 1.236 19 G CA 0.913 45.777 45.100 -0.392 0.000 0.927 19 G HN 0.808 nan 8.290 nan 0.000 0.530 20 H N -0.923 117.896 119.070 -0.418 0.000 3.058 20 H HA 0.265 4.805 4.556 -0.027 0.000 0.266 20 H C 2.324 177.106 175.328 -0.910 0.000 1.135 20 H CA 0.306 55.924 56.048 -0.716 0.000 1.174 20 H CB 0.463 29.623 29.762 -1.004 0.000 1.581 20 H HN 0.320 nan 8.280 nan 0.000 0.553 21 A N 1.399 123.937 122.820 -0.470 0.000 1.915 21 A HA -0.185 4.119 4.320 -0.026 0.000 0.220 21 A C 2.522 180.097 177.584 -0.015 0.000 1.198 21 A CA 2.251 54.167 52.037 -0.201 0.000 0.647 21 A CB -1.059 17.965 19.000 0.041 0.000 0.825 21 A HN 0.453 nan 8.150 nan 0.000 0.456 22 G N -2.025 106.741 108.800 -0.056 0.000 3.088 22 G HA2 0.278 4.222 3.960 -0.026 0.000 0.217 22 G HA3 0.278 4.222 3.960 -0.026 0.000 0.217 22 G C 1.112 175.991 174.900 -0.036 0.000 1.159 22 G CA 0.735 45.829 45.100 -0.009 0.000 0.760 22 G HN 0.497 nan 8.290 nan 0.000 0.550 23 E N 0.089 120.221 120.200 -0.112 0.000 2.086 23 E HA 0.057 4.391 4.350 -0.026 0.000 0.190 23 E C 1.758 178.379 176.600 0.036 0.000 0.975 23 E CA 0.727 57.071 56.400 -0.092 0.000 0.813 23 E CB -0.271 29.330 29.700 -0.166 0.000 0.768 23 E HN 0.663 nan 8.360 nan 0.000 0.457 24 Y N -0.221 120.032 120.300 -0.078 0.000 2.206 24 Y HA -0.012 4.523 4.550 -0.026 0.000 0.292 24 Y C 2.478 178.388 175.900 0.016 0.000 1.123 24 Y CA 0.315 58.382 58.100 -0.056 0.000 1.142 24 Y CB -0.296 38.127 38.460 -0.062 0.000 1.006 24 Y HN 0.161 nan 8.280 nan 0.000 0.518 25 G N 0.001 108.934 108.800 0.221 0.000 2.448 25 G HA2 -0.201 3.743 3.960 -0.026 0.000 0.219 25 G HA3 -0.201 3.743 3.960 -0.026 0.000 0.219 25 G C 1.681 176.640 174.900 0.098 0.000 1.127 25 G CA 0.882 46.083 45.100 0.169 0.000 0.766 25 G HN 0.439 nan 8.290 nan 0.000 0.552 26 A N -0.281 122.588 122.820 0.081 0.000 2.081 26 A HA 0.214 4.518 4.320 -0.026 0.000 0.214 26 A C 1.991 179.599 177.584 0.040 0.000 1.158 26 A CA 1.315 53.389 52.037 0.061 0.000 0.724 26 A CB -0.023 19.003 19.000 0.043 0.000 0.826 26 A HN 0.312 nan 8.150 nan 0.000 0.463 27 E N -0.500 119.730 120.200 0.050 0.000 2.481 27 E HA 0.287 4.621 4.350 -0.026 0.000 0.198 27 E C 1.400 178.012 176.600 0.021 0.000 1.027 27 E CA 0.663 57.087 56.400 0.039 0.000 0.900 27 E CB 0.285 30.034 29.700 0.082 0.000 0.993 27 E HN 0.482 nan 8.360 nan 0.000 0.482 28 A N 0.567 123.398 122.820 0.018 0.000 1.993 28 A HA 0.143 4.448 4.320 -0.026 0.000 0.207 28 A C 2.085 179.620 177.584 -0.083 0.000 1.224 28 A CA -0.125 51.904 52.037 -0.012 0.000 0.749 28 A CB -0.250 18.772 19.000 0.037 0.000 0.884 28 A HN 0.221 nan 8.150 nan 0.000 0.467 29 L N -0.201 120.960 121.223 -0.104 0.000 2.012 29 L HA -0.239 4.085 4.340 -0.026 0.000 0.210 29 L C 2.627 179.219 176.870 -0.464 0.000 1.073 29 L CA 2.290 56.953 54.840 -0.295 0.000 0.748 29 L CB -0.469 41.526 42.059 -0.108 0.000 0.891 29 L HN 0.622 nan 8.230 nan 0.000 0.431 30 E N 0.066 120.207 120.200 -0.099 0.000 2.051 30 E HA -0.236 4.099 4.350 -0.026 0.000 0.192 30 E C 2.280 178.891 176.600 0.018 0.000 0.991 30 E CA 1.244 57.677 56.400 0.055 0.000 0.799 30 E CB 0.116 29.839 29.700 0.039 0.000 0.748 30 E HN 0.346 nan 8.360 nan 0.000 0.449 31 R N -0.211 120.258 120.500 -0.052 0.000 2.153 31 R HA 0.003 4.328 4.340 -0.026 0.000 0.218 31 R C 2.427 178.654 176.300 -0.122 0.000 1.072 31 R CA 1.057 57.114 56.100 -0.071 0.000 0.990 31 R CB -0.202 30.052 30.300 -0.077 0.000 0.889 31 R HN 0.333 nan 8.270 nan 0.000 0.452 32 M N 0.238 119.770 119.600 -0.114 0.000 2.099 32 M HA -0.142 4.322 4.480 -0.026 0.000 0.262 32 M C 1.141 177.458 176.300 0.029 0.000 1.067 32 M CA 1.780 57.078 55.300 -0.004 0.000 1.124 32 M CB -0.028 32.535 32.600 -0.062 0.000 1.353 32 M HN 0.017 nan 8.290 nan 0.000 0.410 33 F N 0.932 120.894 119.950 0.021 0.000 2.192 33 F HA -0.227 4.285 4.527 -0.025 0.000 0.301 33 F C 2.154 177.939 175.800 -0.025 0.000 1.079 33 F CA 1.263 59.255 58.000 -0.012 0.000 1.303 33 F CB -1.154 37.809 39.000 -0.062 0.000 1.024 33 F HN 0.206 nan 8.300 nan 0.000 0.494 34 L N -1.380 119.902 121.223 0.099 0.000 2.130 34 L HA 0.049 4.373 4.340 -0.026 0.000 0.200 34 L C 2.645 179.437 176.870 -0.130 0.000 1.075 34 L CA 1.285 56.121 54.840 -0.007 0.000 0.768 34 L CB -1.131 40.916 42.059 -0.020 0.000 0.933 34 L HN 0.176 nan 8.230 nan 0.000 0.451 35 G N -0.703 107.891 108.800 -0.343 0.000 2.494 35 G HA2 -0.079 3.866 3.960 -0.026 0.000 0.216 35 G HA3 -0.079 3.866 3.960 -0.026 0.000 0.216 35 G C 0.411 174.785 174.900 -0.875 0.000 1.140 35 G CA 0.091 44.759 45.100 -0.719 0.000 0.801 35 G HN 0.326 nan 8.290 nan 0.000 0.536 36 F N -0.384 119.607 119.950 0.068 0.000 2.627 36 F HA 0.360 4.893 4.527 0.011 0.000 0.344 36 F C -1.635 174.226 175.800 0.102 0.000 1.505 36 F CA -2.056 55.986 58.000 0.070 0.000 1.111 36 F CB 1.476 40.513 39.000 0.061 0.000 1.585 36 F HN -0.140 nan 8.300 nan 0.000 0.582 37 P HA -0.380 nan 4.420 nan 0.000 0.237 37 P C 1.837 179.227 177.300 0.150 0.000 1.042 37 P CA 2.627 65.813 63.100 0.143 0.000 1.029 37 P CB -0.179 31.580 31.700 0.099 0.000 0.696 38 T N -1.799 112.856 114.554 0.169 0.000 2.737 38 T HA -0.182 4.153 4.350 -0.026 0.000 0.269 38 T C 1.691 176.459 174.700 0.114 0.000 1.040 38 T CA 2.381 64.553 62.100 0.120 0.000 1.142 38 T CB -0.767 68.174 68.868 0.123 0.000 0.861 38 T HN 0.491 nan 8.240 nan 0.000 0.456 39 T N 0.204 114.901 114.554 0.238 0.000 3.044 39 T HA 0.019 4.353 4.350 -0.026 0.000 0.255 39 T C 1.768 176.773 174.700 0.508 0.000 1.073 39 T CA 0.761 63.073 62.100 0.353 0.000 1.125 39 T CB -0.155 68.919 68.868 0.344 0.000 0.908 39 T HN 0.383 nan 8.240 nan 0.000 0.480 40 K N 2.275 122.935 120.400 0.433 0.000 2.520 40 K HA -0.068 4.236 4.320 -0.026 0.000 0.197 40 K C 1.907 178.592 176.600 0.141 0.000 1.044 40 K CA 1.793 58.220 56.287 0.234 0.000 0.938 40 K CB -1.489 31.047 32.500 0.059 0.000 0.767 40 K HN 0.537 nan 8.250 nan 0.000 0.481 41 T N -2.325 112.300 114.554 0.119 0.000 3.035 41 T HA -0.039 4.295 4.350 -0.026 0.000 0.259 41 T C 0.804 175.462 174.700 -0.071 0.000 1.078 41 T CA 0.093 62.164 62.100 -0.048 0.000 1.132 41 T CB -0.348 68.405 68.868 -0.191 0.000 0.900 41 T HN 0.229 nan 8.240 nan 0.000 0.480 42 Y N 0.402 120.737 120.300 0.058 0.000 2.496 42 Y HA 0.493 5.021 4.550 -0.037 0.000 0.313 42 Y C -0.039 175.533 175.900 -0.546 0.000 1.184 42 Y CA -1.375 56.632 58.100 -0.155 0.000 1.275 42 Y CB -0.481 37.893 38.460 -0.144 0.000 1.103 42 Y HN 0.294 nan 8.280 nan 0.000 0.513 43 F N -0.691 119.240 119.950 -0.031 0.000 2.548 43 F HA 0.252 4.760 4.527 -0.031 0.000 0.379 43 F C -1.810 173.855 175.800 -0.226 0.000 1.380 43 F CA -1.083 56.698 58.000 -0.365 0.000 1.095 43 F CB 0.783 39.435 39.000 -0.579 0.000 1.270 43 F HN -0.131 nan 8.300 nan 0.000 0.509 44 P HA -0.157 nan 4.420 nan 0.000 0.230 44 P C 1.169 178.580 177.300 0.185 0.000 1.158 44 P CA 1.492 64.666 63.100 0.123 0.000 0.769 44 P CB -0.188 31.568 31.700 0.095 0.000 0.807 45 H N -1.940 117.208 119.070 0.130 0.000 2.497 45 H HA 0.154 4.693 4.556 -0.027 0.000 0.282 45 H C 0.564 176.072 175.328 0.300 0.000 1.003 45 H CA -0.397 55.769 56.048 0.198 0.000 1.307 45 H CB -1.192 28.684 29.762 0.191 0.000 1.437 45 H HN 0.101 nan 8.280 nan 0.000 0.544 46 F N 2.817 122.656 119.950 -0.184 0.000 2.412 46 F HA 0.053 4.567 4.527 -0.022 0.000 0.348 46 F C 1.155 176.875 175.800 -0.133 0.000 1.102 46 F CA -0.887 57.012 58.000 -0.169 0.000 1.196 46 F CB 1.016 39.879 39.000 -0.229 0.000 1.144 46 F HN 0.067 nan 8.300 nan 0.000 0.541 47 D N 6.404 126.797 120.400 -0.013 0.000 2.441 47 D HA 0.073 4.698 4.640 -0.026 0.000 0.243 47 D C -0.685 175.587 176.300 -0.046 0.000 1.257 47 D CA -0.109 53.869 54.000 -0.036 0.000 1.027 47 D CB 0.031 40.794 40.800 -0.061 0.000 1.084 47 D HN 0.375 nan 8.370 nan 0.000 0.514 48 L N 3.295 124.477 121.223 -0.069 0.000 2.278 48 L HA 0.286 4.610 4.340 -0.026 0.000 0.287 48 L C 0.573 177.419 176.870 -0.040 0.000 1.072 48 L CA -0.193 54.579 54.840 -0.113 0.000 0.819 48 L CB 1.022 42.903 42.059 -0.296 0.000 1.176 48 L HN 0.327 nan 8.230 nan 0.000 0.435 49 S N -0.335 115.363 115.700 -0.002 0.000 2.660 49 S HA 0.169 4.623 4.470 -0.026 0.000 0.264 49 S C 0.259 174.905 174.600 0.076 0.000 1.131 49 S CA -0.796 57.433 58.200 0.049 0.000 0.846 49 S CB 0.540 63.763 63.200 0.040 0.000 1.151 49 S HN 0.578 nan 8.310 nan 0.000 0.486 50 H N 0.338 119.417 119.070 0.015 0.000 2.561 50 H HA 0.207 4.747 4.556 -0.027 0.000 0.278 50 H C 1.787 177.125 175.328 0.018 0.000 1.014 50 H CA 2.159 58.219 56.048 0.021 0.000 1.211 50 H CB -0.419 29.353 29.762 0.016 0.000 1.365 50 H HN 0.698 nan 8.280 nan 0.000 0.594 51 G N -0.952 107.881 108.800 0.055 0.000 2.508 51 G HA2 -0.128 3.816 3.960 -0.026 0.000 0.212 51 G HA3 -0.128 3.816 3.960 -0.026 0.000 0.212 51 G C 0.398 175.288 174.900 -0.016 0.000 1.206 51 G CA 0.255 45.369 45.100 0.024 0.000 0.822 51 G HN 0.367 nan 8.290 nan 0.000 0.550 52 S N 1.376 117.060 115.700 -0.027 0.000 3.975 52 S HA -0.026 4.428 4.470 -0.026 0.000 0.278 52 S C 1.359 175.924 174.600 -0.059 0.000 0.453 52 S CA 0.302 58.468 58.200 -0.056 0.000 1.501 52 S CB -0.433 62.741 63.200 -0.044 0.000 1.534 52 S HN 0.813 nan 8.310 nan 0.000 0.366 53 A N 2.192 124.972 122.820 -0.067 0.000 2.239 53 A HA -0.043 4.262 4.320 -0.026 0.000 0.209 53 A C 2.057 179.581 177.584 -0.100 0.000 1.171 53 A CA 0.787 52.787 52.037 -0.062 0.000 0.768 53 A CB -0.246 18.728 19.000 -0.044 0.000 0.790 53 A HN 0.740 nan 8.150 nan 0.000 0.478 54 Q N -0.785 118.895 119.800 -0.201 0.000 2.245 54 Q HA -0.049 4.275 4.340 -0.026 0.000 0.201 54 Q C 1.622 177.396 176.000 -0.376 0.000 0.955 54 Q CA 1.322 56.846 55.803 -0.465 0.000 0.870 54 Q CB 0.057 28.344 28.738 -0.751 0.000 0.945 54 Q HN 0.521 nan 8.270 nan 0.000 0.461 55 V N 0.517 120.392 119.914 -0.065 0.000 2.575 55 V HA -0.161 3.943 4.120 -0.026 0.000 0.242 55 V C 2.007 178.202 176.094 0.169 0.000 1.045 55 V CA 1.684 64.101 62.300 0.196 0.000 1.065 55 V CB -0.146 31.791 31.823 0.190 0.000 0.717 55 V HN 0.308 nan 8.190 nan 0.000 0.467 56 K N 2.314 122.752 120.400 0.064 0.000 2.116 56 K HA 0.119 4.423 4.320 -0.026 0.000 0.203 56 K C 1.996 178.619 176.600 0.039 0.000 1.052 56 K CA 1.782 58.092 56.287 0.039 0.000 0.952 56 K CB -0.681 31.822 32.500 0.004 0.000 0.729 56 K HN 0.230 nan 8.250 nan 0.000 0.446 57 A N 0.794 123.636 122.820 0.037 0.000 1.883 57 A HA -0.211 4.093 4.320 -0.026 0.000 0.217 57 A C 2.228 179.869 177.584 0.096 0.000 1.186 57 A CA 1.967 54.030 52.037 0.044 0.000 0.624 57 A CB -1.159 17.854 19.000 0.020 0.000 0.822 57 A HN 0.658 nan 8.150 nan 0.000 0.444 58 H N -0.480 118.663 119.070 0.121 0.000 2.321 58 H HA -0.007 4.532 4.556 -0.028 0.000 0.300 58 H C 2.071 177.530 175.328 0.218 0.000 1.087 58 H CA 1.844 58.054 56.048 0.270 0.000 1.319 58 H CB -0.520 29.596 29.762 0.590 0.000 1.379 58 H HN 0.357 nan 8.280 nan 0.000 0.501 59 G N -0.384 108.449 108.800 0.055 0.000 2.776 59 G HA2 -0.149 3.795 3.960 -0.026 0.000 0.209 59 G HA3 -0.149 3.795 3.960 -0.026 0.000 0.209 59 G C 1.535 176.439 174.900 0.006 0.000 1.145 59 G CA 0.304 45.423 45.100 0.032 0.000 0.791 59 G HN 0.380 nan 8.290 nan 0.000 0.530 60 K N 0.205 120.597 120.400 -0.013 0.000 2.214 60 K HA 0.128 4.433 4.320 -0.026 0.000 0.201 60 K C 1.977 178.576 176.600 -0.002 0.000 1.049 60 K CA 0.161 56.448 56.287 -0.000 0.000 0.978 60 K CB 0.049 32.550 32.500 0.002 0.000 0.842 60 K HN 0.094 nan 8.250 nan 0.000 0.474 61 K N 0.628 121.007 120.400 -0.035 0.000 2.555 61 K HA -0.016 4.288 4.320 -0.026 0.000 0.193 61 K C 1.529 178.117 176.600 -0.019 0.000 1.032 61 K CA 0.219 56.494 56.287 -0.021 0.000 1.004 61 K CB 0.411 32.908 32.500 -0.003 0.000 0.804 61 K HN -0.018 nan 8.250 nan 0.000 0.496 62 V N 0.335 120.227 119.914 -0.036 0.000 2.403 62 V HA -0.043 4.061 4.120 -0.026 0.000 0.239 62 V C 2.061 178.195 176.094 0.067 0.000 1.041 62 V CA 1.700 64.006 62.300 0.010 0.000 1.051 62 V CB 0.139 31.954 31.823 -0.012 0.000 0.704 62 V HN 0.284 nan 8.190 nan 0.000 0.472 63 A N -0.772 122.117 122.820 0.114 0.000 1.970 63 A HA -0.178 4.127 4.320 -0.026 0.000 0.216 63 A C 1.940 179.658 177.584 0.224 0.000 1.170 63 A CA 1.475 53.655 52.037 0.238 0.000 0.645 63 A CB -0.551 18.611 19.000 0.270 0.000 0.816 63 A HN 0.504 nan 8.150 nan 0.000 0.447 64 D N 0.127 120.602 120.400 0.125 0.000 2.149 64 D HA -0.156 4.468 4.640 -0.026 0.000 0.194 64 D C 2.020 178.357 176.300 0.061 0.000 1.001 64 D CA 1.682 55.732 54.000 0.083 0.000 0.849 64 D CB -0.455 40.373 40.800 0.047 0.000 0.939 64 D HN 0.409 nan 8.370 nan 0.000 0.449 65 G N 0.016 108.845 108.800 0.049 0.000 2.402 65 G HA2 -0.144 3.801 3.960 -0.026 0.000 0.216 65 G HA3 -0.144 3.801 3.960 -0.026 0.000 0.216 65 G C 1.714 176.604 174.900 -0.017 0.000 1.162 65 G CA 0.668 45.780 45.100 0.020 0.000 0.777 65 G HN 0.352 nan 8.290 nan 0.000 0.539 66 L N -0.285 120.911 121.223 -0.044 0.000 2.463 66 L HA 0.200 4.524 4.340 -0.026 0.000 0.219 66 L C 2.755 179.370 176.870 -0.426 0.000 1.088 66 L CA 0.644 55.358 54.840 -0.211 0.000 0.849 66 L CB -0.498 41.315 42.059 -0.410 0.000 1.012 66 L HN -0.044 nan 8.230 nan 0.000 0.468 67 T N 1.074 115.559 114.554 -0.115 0.000 2.720 67 T HA -0.191 4.143 4.350 -0.026 0.000 0.268 67 T C 1.686 176.410 174.700 0.041 0.000 1.037 67 T CA 1.659 63.844 62.100 0.142 0.000 1.144 67 T CB -0.164 68.915 68.868 0.352 0.000 0.864 67 T HN 0.213 nan 8.240 nan 0.000 0.444 68 L N 0.019 121.252 121.223 0.016 0.000 2.592 68 L HA 0.428 4.753 4.340 -0.026 0.000 0.227 68 L C 2.024 178.899 176.870 0.009 0.000 1.127 68 L CA 0.128 54.975 54.840 0.012 0.000 0.884 68 L CB -0.180 41.859 42.059 -0.033 0.000 1.065 68 L HN 0.184 nan 8.230 nan 0.000 0.457 69 A N -1.570 121.252 122.820 0.003 0.000 2.063 69 A HA 0.098 4.402 4.320 -0.026 0.000 0.211 69 A C 1.937 179.571 177.584 0.082 0.000 1.177 69 A CA 0.723 52.815 52.037 0.093 0.000 0.759 69 A CB -0.216 18.878 19.000 0.157 0.000 0.857 69 A HN 0.171 nan 8.150 nan 0.000 0.468 70 V N 0.060 119.875 119.914 -0.164 0.000 2.358 70 V HA -0.133 3.972 4.120 -0.026 0.000 0.246 70 V C 2.731 178.776 176.094 -0.081 0.000 1.047 70 V CA 2.037 64.154 62.300 -0.304 0.000 1.035 70 V CB -1.081 30.530 31.823 -0.354 0.000 0.658 70 V HN 0.564 nan 8.190 nan 0.000 0.452 71 G N -0.947 107.872 108.800 0.032 0.000 2.394 71 G HA2 -0.163 3.781 3.960 -0.026 0.000 0.215 71 G HA3 -0.163 3.781 3.960 -0.026 0.000 0.215 71 G C 0.775 175.717 174.900 0.071 0.000 1.165 71 G CA 0.389 45.551 45.100 0.103 0.000 0.784 71 G HN 0.650 nan 8.290 nan 0.000 0.535 72 H N -0.596 118.469 119.070 -0.008 0.000 2.476 72 H HA 0.405 4.945 4.556 -0.027 0.000 0.256 72 H C 0.923 176.258 175.328 0.011 0.000 1.321 72 H CA -0.651 55.399 56.048 0.003 0.000 1.056 72 H CB 0.807 30.574 29.762 0.008 0.000 1.643 72 H HN 0.136 nan 8.280 nan 0.000 0.541 73 L N -0.011 121.257 121.223 0.076 0.000 2.446 73 L HA 0.045 4.369 4.340 -0.026 0.000 0.219 73 L C 0.996 177.891 176.870 0.042 0.000 1.116 73 L CA 1.136 56.011 54.840 0.059 0.000 0.844 73 L CB 0.289 42.351 42.059 0.004 0.000 0.970 73 L HN 0.266 nan 8.230 nan 0.000 0.457 74 D N -0.168 120.244 120.400 0.020 0.000 2.123 74 D HA -0.120 4.504 4.640 -0.026 0.000 0.200 74 D C 0.857 177.169 176.300 0.021 0.000 0.976 74 D CA 1.538 55.545 54.000 0.011 0.000 0.831 74 D CB -0.053 40.742 40.800 -0.008 0.000 0.974 74 D HN 0.572 nan 8.370 nan 0.000 0.469 75 D N -0.469 119.952 120.400 0.035 0.000 2.593 75 D HA 0.122 4.746 4.640 -0.026 0.000 0.241 75 D C 1.486 177.820 176.300 0.056 0.000 1.257 75 D CA -0.250 53.776 54.000 0.043 0.000 0.828 75 D CB -0.221 40.605 40.800 0.043 0.000 1.049 75 D HN 0.021 nan 8.370 nan 0.000 0.490 76 L N 0.050 121.307 121.223 0.056 0.000 2.125 76 L HA -0.167 4.157 4.340 -0.026 0.000 0.234 76 L C -0.912 175.963 176.870 0.009 0.000 1.110 76 L CA 1.505 56.370 54.840 0.041 0.000 0.832 76 L CB -1.780 40.297 42.059 0.030 0.000 0.922 76 L HN 0.285 nan 8.230 nan 0.000 0.449 77 P HA 0.025 nan 4.420 nan 0.000 0.263 77 P C 0.437 177.744 177.300 0.011 0.000 1.345 77 P CA 1.646 64.744 63.100 -0.004 0.000 1.119 77 P CB 0.510 32.204 31.700 -0.011 0.000 1.363 78 G N 3.507 112.314 108.800 0.012 0.000 3.898 78 G HA2 -0.159 3.785 3.960 -0.026 0.000 0.196 78 G HA3 -0.159 3.785 3.960 -0.026 0.000 0.196 78 G C 1.118 176.028 174.900 0.017 0.000 1.322 78 G CA 0.276 45.389 45.100 0.022 0.000 0.942 78 G HN 0.474 nan 8.290 nan 0.000 0.400 79 A N 0.326 123.159 122.820 0.020 0.000 1.978 79 A HA 0.348 4.653 4.320 -0.026 0.000 0.220 79 A C 2.030 179.588 177.584 -0.044 0.000 1.170 79 A CA 1.875 53.892 52.037 -0.032 0.000 0.636 79 A CB -0.360 18.634 19.000 -0.010 0.000 0.810 79 A HN 0.776 nan 8.150 nan 0.000 0.448 80 L N -1.564 119.646 121.223 -0.022 0.000 2.959 80 L HA 0.165 4.489 4.340 -0.026 0.000 0.259 80 L C 2.028 178.891 176.870 -0.012 0.000 1.185 80 L CA 0.231 55.057 54.840 -0.023 0.000 0.998 80 L CB 0.154 42.188 42.059 -0.043 0.000 1.337 80 L HN 0.298 nan 8.230 nan 0.000 0.555 81 S N 1.719 117.415 115.700 -0.006 0.000 2.372 81 S HA -0.267 4.187 4.470 -0.026 0.000 0.227 81 S C 1.596 176.197 174.600 0.002 0.000 1.044 81 S CA 2.716 60.916 58.200 0.001 0.000 1.050 81 S CB -0.002 63.203 63.200 0.008 0.000 0.901 81 S HN 0.810 nan 8.310 nan 0.000 0.447 82 D N 0.139 120.545 120.400 0.010 0.000 2.110 82 D HA -0.047 4.578 4.640 -0.026 0.000 0.202 82 D C 1.576 177.893 176.300 0.029 0.000 0.975 82 D CA 0.577 54.588 54.000 0.017 0.000 0.839 82 D CB -0.632 40.180 40.800 0.020 0.000 0.996 82 D HN 0.357 nan 8.370 nan 0.000 0.464 83 L N 0.087 121.342 121.223 0.052 0.000 2.737 83 L HA 0.235 4.559 4.340 -0.026 0.000 0.246 83 L C 0.931 177.933 176.870 0.220 0.000 1.153 83 L CA 0.901 55.815 54.840 0.123 0.000 0.920 83 L CB -0.291 41.823 42.059 0.091 0.000 1.090 83 L HN 0.416 nan 8.230 nan 0.000 0.430 84 S N -4.458 111.318 115.700 0.127 0.000 2.483 84 S HA 0.074 4.528 4.470 -0.026 0.000 0.280 84 S C 1.363 175.954 174.600 -0.015 0.000 1.059 84 S CA 0.058 58.322 58.200 0.107 0.000 1.359 84 S CB -0.601 62.608 63.200 0.014 0.000 1.171 84 S HN 0.297 nan 8.310 nan 0.000 0.625 85 N N 0.959 119.590 118.700 -0.116 0.000 2.457 85 N HA 0.201 4.926 4.740 -0.026 0.000 0.180 85 N C 1.450 176.687 175.510 -0.456 0.000 1.050 85 N CA 0.831 53.636 53.050 -0.409 0.000 0.906 85 N CB -0.153 38.239 38.487 -0.159 0.000 0.968 85 N HN 0.364 nan 8.380 nan 0.000 0.445 86 L N -0.037 121.098 121.223 -0.146 0.000 2.068 86 L HA 0.052 4.377 4.340 -0.026 0.000 0.204 86 L C 1.190 177.953 176.870 -0.179 0.000 1.076 86 L CA 1.922 56.696 54.840 -0.110 0.000 0.753 86 L CB -1.110 40.916 42.059 -0.054 0.000 0.910 86 L HN 0.227 nan 8.230 nan 0.000 0.439 87 H N -1.027 118.026 119.070 -0.027 0.000 2.521 87 H HA 0.149 4.690 4.556 -0.026 0.000 0.286 87 H C 1.861 177.185 175.328 -0.007 0.000 1.034 87 H CA 1.107 57.193 56.048 0.064 0.000 1.278 87 H CB 0.097 30.006 29.762 0.244 0.000 1.386 87 H HN 0.470 nan 8.280 nan 0.000 0.567 88 A N -0.571 122.158 122.820 -0.151 0.000 1.984 88 A HA 0.025 4.329 4.320 -0.026 0.000 0.203 88 A C 1.431 178.787 177.584 -0.380 0.000 1.292 88 A CA 0.188 51.876 52.037 -0.582 0.000 0.782 88 A CB 0.103 18.829 19.000 -0.457 0.000 0.924 88 A HN 0.316 nan 8.150 nan 0.000 0.475 89 H N 0.481 119.436 119.070 -0.191 0.000 2.436 89 H HA 0.133 4.673 4.556 -0.025 0.000 0.294 89 H C 1.362 176.616 175.328 -0.123 0.000 1.048 89 H CA 1.453 57.418 56.048 -0.138 0.000 1.353 89 H CB 0.203 29.914 29.762 -0.085 0.000 1.414 89 H HN 0.445 nan 8.280 nan 0.000 0.536 90 K N -0.209 120.179 120.400 -0.019 0.000 2.469 90 K HA 0.207 4.511 4.320 -0.026 0.000 0.228 90 K C 2.275 178.823 176.600 -0.085 0.000 1.266 90 K CA -0.124 56.137 56.287 -0.045 0.000 0.775 90 K CB -0.179 32.293 32.500 -0.046 0.000 1.582 90 K HN 0.024 nan 8.250 nan 0.000 0.415 91 L N 1.528 122.669 121.223 -0.136 0.000 2.083 91 L HA -0.044 4.280 4.340 -0.026 0.000 0.209 91 L C 0.310 177.104 176.870 -0.128 0.000 1.083 91 L CA 0.730 55.465 54.840 -0.176 0.000 0.752 91 L CB -0.569 41.310 42.059 -0.299 0.000 0.899 91 L HN 0.238 nan 8.230 nan 0.000 0.433 92 R N -0.577 119.868 120.500 -0.091 0.000 3.266 92 R HA -0.159 4.165 4.340 -0.026 0.000 0.245 92 R C -0.536 175.805 176.300 0.068 0.000 0.941 92 R CA 0.004 56.085 56.100 -0.031 0.000 0.638 92 R CB -2.406 27.871 30.300 -0.039 0.000 1.019 92 R HN 0.054 nan 8.270 nan 0.000 0.462 93 V N 1.478 121.354 119.914 -0.063 0.000 2.421 93 V HA -0.025 4.080 4.120 -0.026 0.000 0.271 93 V C 1.006 177.113 176.094 0.022 0.000 1.031 93 V CA -0.181 61.843 62.300 -0.460 0.000 1.032 93 V CB 0.815 32.175 31.823 -0.771 0.000 1.009 93 V HN 0.261 nan 8.190 nan 0.000 0.477 94 D N 9.125 129.631 120.400 0.176 0.000 2.520 94 D HA 0.004 4.629 4.640 -0.026 0.000 0.243 94 D C -1.130 175.274 176.300 0.173 0.000 1.160 94 D CA -1.549 52.601 54.000 0.250 0.000 0.877 94 D CB 1.476 42.444 40.800 0.281 0.000 1.150 94 D HN 0.327 nan 8.370 nan 0.000 0.494 95 P HA -0.115 nan 4.420 nan 0.000 0.238 95 P C 1.010 178.433 177.300 0.205 0.000 1.175 95 P CA 0.406 63.636 63.100 0.216 0.000 0.757 95 P CB 0.263 31.910 31.700 -0.089 0.000 0.839 96 V N -0.450 119.543 119.914 0.131 0.000 2.672 96 V HA -0.052 4.053 4.120 -0.026 0.000 0.242 96 V C 1.951 178.048 176.094 0.004 0.000 1.059 96 V CA 1.408 63.738 62.300 0.050 0.000 1.081 96 V CB -1.360 30.480 31.823 0.028 0.000 0.752 96 V HN 0.103 nan 8.190 nan 0.000 0.472 97 N N 0.607 119.296 118.700 -0.019 0.000 2.381 97 N HA -0.081 4.643 4.740 -0.026 0.000 0.182 97 N C 1.501 176.925 175.510 -0.142 0.000 1.025 97 N CA 0.998 53.986 53.050 -0.103 0.000 0.888 97 N CB -0.380 38.075 38.487 -0.053 0.000 0.965 97 N HN 0.350 nan 8.380 nan 0.000 0.438 98 F N 1.407 121.321 119.950 -0.059 0.000 2.192 98 F HA -0.138 4.363 4.527 -0.044 0.000 0.301 98 F C 1.889 177.647 175.800 -0.071 0.000 1.079 98 F CA 1.166 59.118 58.000 -0.079 0.000 1.303 98 F CB -0.108 38.822 39.000 -0.116 0.000 1.024 98 F HN 0.045 nan 8.300 nan 0.000 0.494 99 K N -0.391 120.070 120.400 0.101 0.000 2.243 99 K HA 0.053 4.358 4.320 -0.026 0.000 0.201 99 K C 1.835 178.441 176.600 0.011 0.000 1.051 99 K CA 0.720 57.029 56.287 0.037 0.000 0.970 99 K CB -0.071 32.423 32.500 -0.010 0.000 0.755 99 K HN 0.289 nan 8.250 nan 0.000 0.465 100 L N 0.788 121.965 121.223 -0.077 0.000 2.249 100 L HA -0.001 4.323 4.340 -0.026 0.000 0.207 100 L C 2.214 179.154 176.870 0.116 0.000 1.090 100 L CA 0.306 55.043 54.840 -0.172 0.000 0.802 100 L CB -0.184 41.517 42.059 -0.596 0.000 0.947 100 L HN 0.171 nan 8.230 nan 0.000 0.453 101 L N -0.826 120.431 121.223 0.056 0.000 2.127 101 L HA -0.042 4.282 4.340 -0.026 0.000 0.203 101 L C 2.401 179.323 176.870 0.086 0.000 1.080 101 L CA 1.336 56.210 54.840 0.057 0.000 0.768 101 L CB -0.183 41.869 42.059 -0.011 0.000 0.924 101 L HN 0.175 nan 8.230 nan 0.000 0.444 102 S N -0.924 114.837 115.700 0.103 0.000 2.399 102 S HA -0.208 4.246 4.470 -0.026 0.000 0.231 102 S C 1.849 176.538 174.600 0.148 0.000 1.022 102 S CA 1.010 59.276 58.200 0.109 0.000 0.983 102 S CB -0.398 62.854 63.200 0.088 0.000 0.803 102 S HN 0.603 nan 8.310 nan 0.000 0.480 103 H N -0.507 118.620 119.070 0.096 0.000 2.512 103 H HA 0.092 4.639 4.556 -0.015 0.000 0.279 103 H C 1.536 176.930 175.328 0.110 0.000 0.999 103 H CA 0.981 57.099 56.048 0.116 0.000 1.283 103 H CB -0.179 29.661 29.762 0.131 0.000 1.421 103 H HN 0.387 nan 8.280 nan 0.000 0.554 104 C N 0.306 119.632 119.300 0.043 0.000 2.563 104 C HA 0.081 4.525 4.460 -0.026 0.000 0.268 104 C C 2.642 177.603 174.990 -0.049 0.000 1.365 104 C CA -0.132 58.870 59.018 -0.026 0.000 1.754 104 C CB -0.703 27.079 27.740 0.069 0.000 1.932 104 C HN 0.422 nan 8.230 nan 0.000 0.536 105 L N -0.211 121.015 121.223 0.004 0.000 2.298 105 L HA 0.168 4.493 4.340 -0.026 0.000 0.209 105 L C 2.226 179.109 176.870 0.021 0.000 1.084 105 L CA 1.250 56.122 54.840 0.053 0.000 0.816 105 L CB -0.441 41.693 42.059 0.125 0.000 0.967 105 L HN 0.221 nan 8.230 nan 0.000 0.460 106 L N -1.310 119.912 121.223 -0.002 0.000 2.027 106 L HA -0.188 4.136 4.340 -0.026 0.000 0.206 106 L C 2.428 179.143 176.870 -0.258 0.000 1.074 106 L CA 1.738 56.578 54.840 -0.001 0.000 0.745 106 L CB -0.442 41.674 42.059 0.095 0.000 0.898 106 L HN 0.315 nan 8.230 nan 0.000 0.433 107 S N -0.680 114.824 115.700 -0.326 0.000 2.343 107 S HA -0.191 4.263 4.470 -0.026 0.000 0.219 107 S C 1.763 176.118 174.600 -0.408 0.000 1.033 107 S CA 1.729 59.695 58.200 -0.389 0.000 1.014 107 S CB -0.514 62.456 63.200 -0.383 0.000 0.915 107 S HN 0.467 nan 8.310 nan 0.000 0.435 108 T N 2.048 116.420 114.554 -0.304 0.000 2.578 108 T HA -0.271 4.063 4.350 -0.026 0.000 0.252 108 T C 0.952 175.437 174.700 -0.360 0.000 1.192 108 T CA 2.010 63.956 62.100 -0.257 0.000 1.143 108 T CB -0.477 68.321 68.868 -0.116 0.000 0.848 108 T HN 0.266 nan 8.240 nan 0.000 0.450 109 L N -1.325 119.584 121.223 -0.522 0.000 5.960 109 L HA -0.198 4.126 4.340 -0.026 0.000 0.053 109 L C 1.984 178.384 176.870 -0.783 0.000 3.274 109 L CA 1.444 55.947 54.840 -0.562 0.000 1.099 109 L CB -2.139 39.750 42.059 -0.282 0.000 3.234 109 L HN 0.205 nan 8.230 nan 0.000 1.164 110 A N -0.252 121.864 122.820 -1.174 0.000 1.915 110 A HA -0.203 4.101 4.320 -0.026 0.000 0.220 110 A C 2.058 179.347 177.584 -0.492 0.000 1.198 110 A CA 3.737 55.178 52.037 -0.993 0.000 0.647 110 A CB -0.957 17.586 19.000 -0.761 0.000 0.825 110 A HN 0.518 nan 8.150 nan 0.000 0.456 111 V N -0.850 118.772 119.914 -0.487 0.000 2.323 111 V HA -0.171 3.933 4.120 -0.026 0.000 0.244 111 V C 2.221 177.996 176.094 -0.533 0.000 1.041 111 V CA 1.908 63.924 62.300 -0.474 0.000 1.025 111 V CB -0.940 30.583 31.823 -0.501 0.000 0.656 111 V HN 0.700 nan 8.190 nan 0.000 0.451 112 H N -0.763 118.073 119.070 -0.391 0.000 2.551 112 H HA 0.300 4.840 4.556 -0.027 0.000 0.266 112 H C 0.820 176.003 175.328 -0.242 0.000 0.964 112 H CA 0.602 56.442 56.048 -0.346 0.000 1.180 112 H CB 0.530 29.960 29.762 -0.554 0.000 1.408 112 H HN 0.312 nan 8.280 nan 0.000 0.563 113 L N 1.162 122.275 121.223 -0.182 0.000 3.059 113 L HA 0.212 4.536 4.340 -0.026 0.000 0.298 113 L C -2.007 174.848 176.870 -0.026 0.000 1.304 113 L CA -1.085 53.703 54.840 -0.086 0.000 0.855 113 L CB 1.367 43.393 42.059 -0.054 0.000 1.266 113 L HN -0.082 nan 8.230 nan 0.000 0.572 114 P HA -0.054 nan 4.420 nan 0.000 0.217 114 P C 1.295 178.635 177.300 0.066 0.000 1.151 114 P CA 1.054 64.155 63.100 0.002 0.000 0.828 114 P CB 0.347 32.028 31.700 -0.031 0.000 0.788 115 N N -0.416 118.312 118.700 0.047 0.000 2.216 115 N HA -0.098 4.626 4.740 -0.026 0.000 0.183 115 N C 0.753 176.300 175.510 0.062 0.000 1.017 115 N CA 1.368 54.444 53.050 0.044 0.000 0.861 115 N CB -0.333 38.169 38.487 0.024 0.000 0.986 115 N HN 0.127 nan 8.380 nan 0.000 0.428 116 D N -1.879 118.572 120.400 0.086 0.000 2.423 116 D HA 0.057 4.681 4.640 -0.026 0.000 0.208 116 D C -0.214 176.176 176.300 0.149 0.000 1.068 116 D CA -0.066 53.990 54.000 0.093 0.000 0.860 116 D CB 0.001 40.848 40.800 0.078 0.000 0.992 116 D HN 0.100 nan 8.370 nan 0.000 0.504 117 F N 3.118 123.073 119.950 0.007 0.000 2.573 117 F HA 0.205 4.714 4.527 -0.030 0.000 0.349 117 F C 1.081 176.898 175.800 0.029 0.000 1.213 117 F CA -0.695 57.317 58.000 0.020 0.000 1.300 117 F CB -0.566 38.426 39.000 -0.013 0.000 1.661 117 F HN -0.173 nan 8.300 nan 0.000 0.616 118 T N 0.973 115.531 114.554 0.005 0.000 2.750 118 T HA 0.209 4.543 4.350 -0.026 0.000 0.351 118 T C -1.607 173.003 174.700 -0.150 0.000 1.082 118 T CA -0.455 61.623 62.100 -0.035 0.000 1.022 118 T CB 0.412 69.263 68.868 -0.028 0.000 1.249 118 T HN 0.313 nan 8.240 nan 0.000 0.520 119 P HA 0.345 nan 4.420 nan 0.000 0.260 119 P C 1.339 178.559 177.300 -0.133 0.000 1.203 119 P CA 0.385 63.407 63.100 -0.130 0.000 0.866 119 P CB -0.083 31.581 31.700 -0.060 0.000 1.163 120 A N 0.348 123.112 122.820 -0.093 0.000 2.186 120 A HA -0.024 4.280 4.320 -0.026 0.000 0.219 120 A C 2.004 179.543 177.584 -0.074 0.000 1.159 120 A CA 1.543 53.537 52.037 -0.072 0.000 0.680 120 A CB -1.184 17.789 19.000 -0.045 0.000 0.787 120 A HN 0.099 nan 8.150 nan 0.000 0.467 121 V N -1.848 117.995 119.914 -0.118 0.000 2.627 121 V HA -0.084 4.021 4.120 -0.026 0.000 0.239 121 V C 2.127 178.093 176.094 -0.212 0.000 1.077 121 V CA 1.160 63.380 62.300 -0.133 0.000 1.103 121 V CB -0.950 30.808 31.823 -0.109 0.000 0.802 121 V HN 0.833 nan 8.190 nan 0.000 0.482 122 H N 0.597 119.311 119.070 -0.594 0.000 2.541 122 H HA -0.090 4.448 4.556 -0.030 0.000 0.289 122 H C 1.870 177.106 175.328 -0.154 0.000 1.054 122 H CA 1.028 56.726 56.048 -0.583 0.000 1.250 122 H CB 0.348 29.666 29.762 -0.741 0.000 1.369 122 H HN 0.443 nan 8.280 nan 0.000 0.578 123 A N -0.610 122.141 122.820 -0.115 0.000 2.085 123 A HA 0.075 4.379 4.320 -0.026 0.000 0.208 123 A C 2.277 179.858 177.584 -0.005 0.000 1.191 123 A CA 0.454 52.436 52.037 -0.092 0.000 0.799 123 A CB 0.197 19.126 19.000 -0.119 0.000 0.877 123 A HN 0.353 nan 8.150 nan 0.000 0.473 124 S N -0.204 115.509 115.700 0.022 0.000 2.456 124 S HA 0.164 4.619 4.470 -0.026 0.000 0.224 124 S C 1.648 176.343 174.600 0.159 0.000 1.035 124 S CA 0.267 58.508 58.200 0.068 0.000 0.940 124 S CB -0.193 63.032 63.200 0.041 0.000 0.799 124 S HN 0.446 nan 8.310 nan 0.000 0.508 125 L N 1.287 122.622 121.223 0.186 0.000 2.201 125 L HA -0.078 4.247 4.340 -0.026 0.000 0.212 125 L C 1.969 179.017 176.870 0.298 0.000 1.105 125 L CA 1.155 56.185 54.840 0.317 0.000 0.775 125 L CB -0.263 42.012 42.059 0.360 0.000 0.913 125 L HN 0.231 nan 8.230 nan 0.000 0.440 126 D N -0.382 120.147 120.400 0.215 0.000 2.289 126 D HA -0.098 4.526 4.640 -0.026 0.000 0.207 126 D C 2.105 178.456 176.300 0.085 0.000 0.966 126 D CA 0.812 54.908 54.000 0.161 0.000 0.868 126 D CB 0.353 41.251 40.800 0.162 0.000 0.943 126 D HN 0.090 nan 8.370 nan 0.000 0.514 127 K N -0.791 119.664 120.400 0.092 0.000 2.098 127 K HA -0.036 4.269 4.320 -0.026 0.000 0.203 127 K C 1.885 178.523 176.600 0.063 0.000 1.051 127 K CA 0.447 56.772 56.287 0.062 0.000 0.957 127 K CB -0.140 32.399 32.500 0.065 0.000 0.738 127 K HN 0.131 nan 8.250 nan 0.000 0.447 128 F N 1.907 121.860 119.950 0.004 0.000 2.102 128 F HA -0.113 4.402 4.527 -0.020 0.000 0.298 128 F C 1.634 177.414 175.800 -0.033 0.000 1.105 128 F CA 1.285 59.275 58.000 -0.017 0.000 1.239 128 F CB -0.253 38.741 39.000 -0.009 0.000 0.991 128 F HN -0.129 nan 8.300 nan 0.000 0.474 129 L N -0.696 120.283 121.223 -0.406 0.000 2.376 129 L HA -0.124 4.201 4.340 -0.026 0.000 0.219 129 L C 2.510 179.235 176.870 -0.241 0.000 1.133 129 L CA 1.107 55.724 54.840 -0.371 0.000 0.816 129 L CB -0.589 41.419 42.059 -0.085 0.000 0.933 129 L HN 0.278 nan 8.230 nan 0.000 0.449 130 S N -1.318 114.273 115.700 -0.181 0.000 2.427 130 S HA -0.056 4.398 4.470 -0.026 0.000 0.224 130 S C 2.144 176.629 174.600 -0.191 0.000 1.047 130 S CA 0.868 58.983 58.200 -0.142 0.000 0.953 130 S CB 0.170 63.326 63.200 -0.073 0.000 0.824 130 S HN 0.332 nan 8.310 nan 0.000 0.502 131 S N 1.453 117.042 115.700 -0.185 0.000 2.356 131 S HA -0.094 4.361 4.470 -0.026 0.000 0.223 131 S C 1.931 176.390 174.600 -0.235 0.000 1.032 131 S CA 1.540 59.638 58.200 -0.169 0.000 1.005 131 S CB -0.679 62.467 63.200 -0.091 0.000 0.867 131 S HN 0.400 nan 8.310 nan 0.000 0.449 132 V N 1.895 121.604 119.914 -0.341 0.000 2.252 132 V HA -0.241 3.863 4.120 -0.026 0.000 0.249 132 V C 2.521 178.381 176.094 -0.391 0.000 1.056 132 V CA 2.138 64.206 62.300 -0.387 0.000 1.022 132 V CB -1.166 30.309 31.823 -0.580 0.000 0.641 132 V HN 0.429 nan 8.190 nan 0.000 0.445 133 S N -0.291 115.160 115.700 -0.415 0.000 2.359 133 S HA -0.254 4.200 4.470 -0.026 0.000 0.223 133 S C 2.076 176.266 174.600 -0.683 0.000 1.039 133 S CA 2.250 60.108 58.200 -0.569 0.000 1.042 133 S CB -0.537 62.455 63.200 -0.346 0.000 0.915 133 S HN 0.729 nan 8.310 nan 0.000 0.439 134 T N 1.754 116.057 114.554 -0.420 0.000 2.821 134 T HA -0.025 4.309 4.350 -0.026 0.000 0.267 134 T C 1.894 176.423 174.700 -0.284 0.000 1.046 134 T CA 1.078 62.987 62.100 -0.319 0.000 1.139 134 T CB -0.314 68.430 68.868 -0.207 0.000 0.871 134 T HN 0.176 nan 8.240 nan 0.000 0.454 135 V N 1.728 121.483 119.914 -0.265 0.000 2.229 135 V HA -0.099 4.005 4.120 -0.026 0.000 0.243 135 V C 2.529 178.498 176.094 -0.210 0.000 1.042 135 V CA 1.439 63.623 62.300 -0.193 0.000 1.000 135 V CB -0.844 30.894 31.823 -0.142 0.000 0.637 135 V HN 0.417 nan 8.190 nan 0.000 0.446 136 L N 0.651 121.690 121.223 -0.307 0.000 2.064 136 L HA -0.271 4.053 4.340 -0.026 0.000 0.216 136 L C 2.605 179.330 176.870 -0.242 0.000 1.077 136 L CA 2.343 56.988 54.840 -0.324 0.000 0.766 136 L CB -1.452 40.291 42.059 -0.526 0.000 0.890 136 L HN 0.539 nan 8.230 nan 0.000 0.435 137 T N -2.448 111.799 114.554 -0.512 0.000 2.995 137 T HA -0.089 4.245 4.350 -0.026 0.000 0.269 137 T C 1.983 176.444 174.700 -0.399 0.000 1.091 137 T CA 1.043 62.779 62.100 -0.606 0.000 1.128 137 T CB -0.324 68.138 68.868 -0.676 0.000 0.891 137 T HN 0.453 nan 8.240 nan 0.000 0.492 138 S N 2.629 118.237 115.700 -0.153 0.000 2.356 138 S HA -0.083 4.372 4.470 -0.026 0.000 0.223 138 S C 1.437 176.095 174.600 0.097 0.000 1.032 138 S CA 0.747 58.922 58.200 -0.041 0.000 1.005 138 S CB -0.450 62.719 63.200 -0.052 0.000 0.867 138 S HN 0.504 nan 8.310 nan 0.000 0.449 139 K N 0.706 121.218 120.400 0.187 0.000 3.165 139 K HA 0.228 4.532 4.320 -0.026 0.000 0.270 139 K C 0.011 176.735 176.600 0.206 0.000 1.111 139 K CA -0.046 56.333 56.287 0.152 0.000 1.216 139 K CB -0.195 32.333 32.500 0.046 0.000 1.229 139 K HN 0.538 nan 8.250 nan 0.000 0.435 140 Y N 0.539 120.840 120.300 0.002 0.000 2.382 140 Y HA 0.034 4.574 4.550 -0.017 0.000 0.292 140 Y C 1.128 177.045 175.900 0.028 0.000 1.151 140 Y CA -0.180 57.932 58.100 0.020 0.000 1.198 140 Y CB 0.679 39.150 38.460 0.017 0.000 1.195 140 Y HN 0.117 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.607 120.500 0.178 0.000 2.786 141 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.358 30.300 0.096 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535