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 1jaf_1_B DATA FIRST_RESID 1 DATA SEQUENCE QFQKPGDAIE YRQSAFTLIA NHFGRVAAMA QGKAPFDAKV AAENIALVST DATA SEQUENCE LSKLPLTAFG PGTDKGHGTE AKPAVWSDAA GFKAAADKFA AAVDKLDAAG DATA SEQUENCE KTGDFAQIKA AVGETGGACK GCHDKFKE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.425 176.000 -0.958 0.000 1.003 1 Q CA 0.000 55.344 55.803 -0.766 0.000 1.022 1 Q CB 0.000 28.517 28.738 -0.368 0.000 1.108 2 F N 1.051 120.933 119.950 -0.114 0.000 2.449 2 F HA 0.472 4.999 4.527 -0.000 0.000 0.342 2 F C 1.384 177.149 175.800 -0.058 0.000 1.127 2 F CA -0.050 57.892 58.000 -0.096 0.000 0.975 2 F CB 1.086 40.019 39.000 -0.112 0.000 1.146 2 F HN 0.664 nan 8.300 nan 0.000 0.444 3 Q N 2.233 122.082 119.800 0.083 0.000 2.020 3 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 3 Q C 1.045 177.080 176.000 0.058 0.000 0.982 3 Q CA 2.118 57.948 55.803 0.044 0.000 0.838 3 Q CB -0.613 28.141 28.738 0.026 0.000 0.899 3 Q HN 0.697 nan 8.270 nan 0.000 0.423 4 K N 0.057 120.501 120.400 0.072 0.000 2.340 4 K HA 0.590 4.910 4.320 0.000 0.000 0.244 4 K C -2.284 174.339 176.600 0.039 0.000 0.973 4 K CA -1.084 55.229 56.287 0.044 0.000 0.828 4 K CB 0.825 33.340 32.500 0.025 0.000 1.226 4 K HN 0.103 nan 8.250 nan 0.000 0.437 5 P HA -0.165 nan 4.420 nan 0.000 0.216 5 P C 1.594 178.857 177.300 -0.063 0.000 1.153 5 P CA 1.984 65.062 63.100 -0.038 0.000 0.858 5 P CB 0.091 31.765 31.700 -0.044 0.000 0.789 6 G N -0.497 108.283 108.800 -0.033 0.000 2.462 6 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 6 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 6 G C 1.196 176.077 174.900 -0.031 0.000 1.121 6 G CA 0.911 45.993 45.100 -0.029 0.000 0.758 6 G HN 0.194 nan 8.290 nan 0.000 0.559 7 D N 0.795 121.191 120.400 -0.007 0.000 2.144 7 D HA 0.022 4.662 4.640 0.000 0.000 0.200 7 D C 2.801 179.019 176.300 -0.138 0.000 0.978 7 D CA 1.134 55.160 54.000 0.043 0.000 0.833 7 D CB -0.373 40.536 40.800 0.182 0.000 0.961 7 D HN 0.298 nan 8.370 nan 0.000 0.470 8 A N 0.652 123.221 122.820 -0.417 0.000 1.873 8 A HA -0.122 4.198 4.320 0.000 0.000 0.215 8 A C 2.359 179.652 177.584 -0.485 0.000 1.186 8 A CA 0.901 52.374 52.037 -0.941 0.000 0.616 8 A CB -0.728 17.810 19.000 -0.770 0.000 0.823 8 A HN 0.185 nan 8.150 nan 0.000 0.442 9 I N -0.401 120.008 120.570 -0.268 0.000 2.127 9 I HA -0.281 3.889 4.170 0.000 0.000 0.241 9 I C 2.552 178.615 176.117 -0.091 0.000 1.075 9 I CA 1.720 62.924 61.300 -0.161 0.000 1.334 9 I CB -0.538 37.417 38.000 -0.075 0.000 1.040 9 I HN 0.416 nan 8.210 nan 0.000 0.405 10 E N -0.053 120.118 120.200 -0.049 0.000 2.110 10 E HA -0.268 4.082 4.350 0.000 0.000 0.193 10 E C 2.092 178.705 176.600 0.022 0.000 0.988 10 E CA 1.495 57.898 56.400 0.004 0.000 0.804 10 E CB -0.198 29.521 29.700 0.031 0.000 0.745 10 E HN 0.525 nan 8.360 nan 0.000 0.458 11 Y N 2.315 122.537 120.300 -0.129 0.000 2.133 11 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 11 Y C 2.536 178.350 175.900 -0.144 0.000 1.134 11 Y CA 2.248 60.292 58.100 -0.094 0.000 1.133 11 Y CB -0.047 38.366 38.460 -0.080 0.000 0.987 11 Y HN -0.082 nan 8.280 nan 0.000 0.502 12 R N 0.131 120.601 120.500 -0.050 0.000 2.096 12 R HA -0.185 4.155 4.340 0.000 0.000 0.235 12 R C 1.942 178.181 176.300 -0.102 0.000 1.127 12 R CA 1.909 57.897 56.100 -0.187 0.000 0.968 12 R CB -0.929 29.194 30.300 -0.295 0.000 0.861 12 R HN 0.450 nan 8.270 nan 0.000 0.440 13 Q N 1.001 120.817 119.800 0.027 0.000 2.124 13 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 13 Q C 2.247 178.287 176.000 0.067 0.000 0.977 13 Q CA 1.992 57.876 55.803 0.135 0.000 0.850 13 Q CB 0.034 28.824 28.738 0.087 0.000 0.901 13 Q HN 0.401 nan 8.270 nan 0.000 0.429 14 S N 0.715 116.392 115.700 -0.039 0.000 2.383 14 S HA -0.125 4.345 4.470 0.000 0.000 0.227 14 S C 2.034 176.566 174.600 -0.114 0.000 1.026 14 S CA 0.928 59.089 58.200 -0.066 0.000 0.981 14 S CB -0.194 62.944 63.200 -0.103 0.000 0.818 14 S HN 0.485 nan 8.310 nan 0.000 0.472 15 A N 1.110 123.775 122.820 -0.258 0.000 1.873 15 A HA 0.002 4.322 4.320 0.000 0.000 0.215 15 A C 1.788 179.290 177.584 -0.137 0.000 1.186 15 A CA 1.220 53.082 52.037 -0.292 0.000 0.616 15 A CB -0.863 17.847 19.000 -0.483 0.000 0.823 15 A HN 0.433 nan 8.150 nan 0.000 0.442 16 F N 0.855 120.815 119.950 0.017 0.000 2.216 16 F HA -0.119 4.408 4.527 0.000 0.000 0.300 16 F C 2.720 178.554 175.800 0.057 0.000 1.085 16 F CA 1.628 59.657 58.000 0.049 0.000 1.326 16 F CB -1.174 37.869 39.000 0.072 0.000 1.027 16 F HN 0.139 nan 8.300 nan 0.000 0.497 17 T N 0.512 115.197 114.554 0.218 0.000 2.777 17 T HA -0.126 4.224 4.350 0.000 0.000 0.266 17 T C 2.289 177.072 174.700 0.138 0.000 1.040 17 T CA 1.097 63.287 62.100 0.150 0.000 1.141 17 T CB -0.433 68.494 68.868 0.098 0.000 0.868 17 T HN 0.154 nan 8.240 nan 0.000 0.444 18 L N 0.223 121.521 121.223 0.126 0.000 2.056 18 L HA -0.016 4.324 4.340 0.000 0.000 0.207 18 L C 2.477 179.512 176.870 0.274 0.000 1.078 18 L CA 1.215 56.167 54.840 0.186 0.000 0.749 18 L CB -0.605 41.529 42.059 0.125 0.000 0.901 18 L HN 0.273 nan 8.230 nan 0.000 0.433 19 I N 0.161 120.861 120.570 0.217 0.000 2.163 19 I HA -0.311 3.859 4.170 0.000 0.000 0.243 19 I C 2.864 179.154 176.117 0.288 0.000 1.085 19 I CA 1.287 62.741 61.300 0.255 0.000 1.347 19 I CB -0.470 37.677 38.000 0.246 0.000 1.044 19 I HN 0.207 nan 8.210 nan 0.000 0.408 20 A N 0.748 123.714 122.820 0.243 0.000 1.883 20 A HA -0.289 4.031 4.320 0.000 0.000 0.217 20 A C 2.202 179.901 177.584 0.191 0.000 1.186 20 A CA 2.253 54.427 52.037 0.228 0.000 0.624 20 A CB -0.971 18.133 19.000 0.172 0.000 0.822 20 A HN 0.531 nan 8.150 nan 0.000 0.444 21 N N -1.167 117.597 118.700 0.107 0.000 2.084 21 N HA -0.193 4.547 4.740 0.000 0.000 0.190 21 N C 1.712 177.131 175.510 -0.152 0.000 1.030 21 N CA 1.602 54.623 53.050 -0.047 0.000 0.849 21 N CB -0.368 38.037 38.487 -0.137 0.000 1.012 21 N HN 0.668 nan 8.380 nan 0.000 0.423 22 H N -0.894 118.247 119.070 0.120 0.000 2.395 22 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 22 H C 1.776 177.186 175.328 0.137 0.000 1.070 22 H CA 0.795 56.907 56.048 0.106 0.000 1.356 22 H CB -0.447 29.376 29.762 0.102 0.000 1.401 22 H HN 0.273 nan 8.280 nan 0.000 0.524 23 F N 1.684 121.722 119.950 0.147 0.000 2.171 23 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 23 F C 2.475 178.313 175.800 0.063 0.000 1.090 23 F CA 1.337 59.401 58.000 0.108 0.000 1.293 23 F CB -0.612 38.458 39.000 0.117 0.000 1.013 23 F HN 0.048 nan 8.300 nan 0.000 0.486 24 G N 0.305 109.093 108.800 -0.020 0.000 2.450 24 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 24 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 24 G C 1.827 176.635 174.900 -0.154 0.000 1.130 24 G CA 0.755 45.776 45.100 -0.132 0.000 0.760 24 G HN 0.360 nan 8.290 nan 0.000 0.557 25 R N -0.345 120.095 120.500 -0.099 0.000 2.115 25 R HA 0.015 4.355 4.340 0.000 0.000 0.230 25 R C 2.580 178.836 176.300 -0.075 0.000 1.111 25 R CA 1.004 57.062 56.100 -0.069 0.000 0.976 25 R CB -0.331 29.948 30.300 -0.035 0.000 0.870 25 R HN 0.325 nan 8.270 nan 0.000 0.445 26 V N 0.784 120.626 119.914 -0.120 0.000 2.379 26 V HA -0.145 3.975 4.120 0.000 0.000 0.245 26 V C 2.396 178.373 176.094 -0.194 0.000 1.044 26 V CA 1.780 64.010 62.300 -0.116 0.000 1.036 26 V CB -0.580 31.178 31.823 -0.109 0.000 0.664 26 V HN 0.362 nan 8.190 nan 0.000 0.453 27 A N 0.257 122.846 122.820 -0.384 0.000 1.933 27 A HA -0.114 4.206 4.320 0.000 0.000 0.218 27 A C 2.402 179.897 177.584 -0.148 0.000 1.175 27 A CA 2.014 53.845 52.037 -0.343 0.000 0.628 27 A CB -0.674 18.037 19.000 -0.482 0.000 0.814 27 A HN 0.561 nan 8.150 nan 0.000 0.444 28 A N -0.763 121.995 122.820 -0.103 0.000 1.930 28 A HA -0.072 4.248 4.320 0.000 0.000 0.217 28 A C 2.231 179.833 177.584 0.030 0.000 1.175 28 A CA 1.692 53.711 52.037 -0.030 0.000 0.627 28 A CB -0.471 18.515 19.000 -0.023 0.000 0.815 28 A HN 0.535 nan 8.150 nan 0.000 0.443 29 M N -0.734 118.901 119.600 0.058 0.000 2.099 29 M HA -0.107 4.373 4.480 0.000 0.000 0.262 29 M C 2.551 178.991 176.300 0.234 0.000 1.067 29 M CA 1.366 56.779 55.300 0.188 0.000 1.124 29 M CB -0.355 32.411 32.600 0.277 0.000 1.353 29 M HN 0.468 nan 8.290 nan 0.000 0.410 30 A N -0.049 122.808 122.820 0.061 0.000 1.978 30 A HA -0.208 4.112 4.320 0.000 0.000 0.220 30 A C 1.884 179.524 177.584 0.092 0.000 1.170 30 A CA 1.528 53.529 52.037 -0.062 0.000 0.636 30 A CB -0.650 18.232 19.000 -0.198 0.000 0.810 30 A HN 0.602 nan 8.150 nan 0.000 0.448 31 Q N -1.725 118.112 119.800 0.062 0.000 2.444 31 Q HA 0.252 4.592 4.340 0.000 0.000 0.206 31 Q C 1.169 177.219 176.000 0.083 0.000 0.948 31 Q CA 0.355 56.194 55.803 0.060 0.000 0.946 31 Q CB 0.062 28.812 28.738 0.020 0.000 1.027 31 Q HN 0.871 nan 8.270 nan 0.000 0.513 32 G N 1.470 110.345 108.800 0.126 0.000 2.148 32 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 32 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 32 G C 0.694 175.629 174.900 0.059 0.000 0.981 32 G CA 0.652 45.808 45.100 0.094 0.000 0.670 32 G HN 0.332 nan 8.290 nan 0.000 0.528 33 K N -0.022 120.410 120.400 0.052 0.000 2.459 33 K HA 0.521 4.841 4.320 0.000 0.000 0.193 33 K C 0.969 177.590 176.600 0.034 0.000 1.030 33 K CA 0.856 57.163 56.287 0.032 0.000 1.026 33 K CB 0.411 32.923 32.500 0.020 0.000 0.809 33 K HN 0.770 nan 8.250 nan 0.000 0.504 34 A N 1.621 124.474 122.820 0.055 0.000 2.549 34 A HA 0.495 4.815 4.320 0.000 0.000 0.297 34 A C -2.868 174.769 177.584 0.089 0.000 1.061 34 A CA -1.616 50.453 52.037 0.054 0.000 0.690 34 A CB 1.012 20.038 19.000 0.043 0.000 1.287 34 A HN -0.155 nan 8.150 nan 0.000 0.402 35 P HA 0.259 nan 4.420 nan 0.000 0.268 35 P C -0.728 176.662 177.300 0.149 0.000 1.205 35 P CA 0.169 63.324 63.100 0.092 0.000 0.771 35 P CB 0.161 31.888 31.700 0.045 0.000 0.858 36 F N 3.214 123.195 119.950 0.052 0.000 2.427 36 F HA 0.314 4.841 4.527 0.000 0.000 0.352 36 F C 0.122 175.961 175.800 0.064 0.000 1.100 36 F CA -0.021 58.038 58.000 0.098 0.000 1.191 36 F CB 0.430 39.532 39.000 0.171 0.000 1.128 36 F HN 0.162 nan 8.300 nan 0.000 0.533 37 D N 4.961 124.901 120.400 -0.765 0.000 2.575 37 D HA 0.324 4.964 4.640 0.000 0.000 0.250 37 D C 0.445 176.258 176.300 -0.811 0.000 1.279 37 D CA -0.052 53.588 54.000 -0.601 0.000 0.925 37 D CB 1.937 42.580 40.800 -0.261 0.000 1.261 37 D HN 0.709 nan 8.370 nan 0.000 0.567 38 A N 4.059 126.397 122.820 -0.802 0.000 1.917 38 A HA -0.194 4.126 4.320 0.000 0.000 0.219 38 A C 2.202 179.662 177.584 -0.206 0.000 1.182 38 A CA 2.637 54.409 52.037 -0.442 0.000 0.633 38 A CB -0.584 18.338 19.000 -0.129 0.000 0.819 38 A HN 0.632 nan 8.150 nan 0.000 0.448 39 K N -0.791 119.513 120.400 -0.161 0.000 2.026 39 K HA 0.015 4.335 4.320 0.000 0.000 0.208 39 K C 2.070 178.622 176.600 -0.080 0.000 1.048 39 K CA 1.756 57.990 56.287 -0.088 0.000 0.929 39 K CB -1.497 30.963 32.500 -0.067 0.000 0.713 39 K HN 0.345 nan 8.250 nan 0.000 0.439 40 V N 0.861 120.711 119.914 -0.106 0.000 2.427 40 V HA -0.149 3.971 4.120 0.000 0.000 0.248 40 V C 2.918 178.982 176.094 -0.050 0.000 1.051 40 V CA 1.748 64.007 62.300 -0.067 0.000 1.048 40 V CB -0.670 31.110 31.823 -0.071 0.000 0.666 40 V HN 0.677 nan 8.190 nan 0.000 0.456 41 A N 0.109 122.873 122.820 -0.094 0.000 1.902 41 A HA -0.115 4.205 4.320 0.000 0.000 0.217 41 A C 2.445 180.036 177.584 0.011 0.000 1.181 41 A CA 2.059 54.083 52.037 -0.023 0.000 0.623 41 A CB -0.783 18.221 19.000 0.007 0.000 0.818 41 A HN 0.556 nan 8.150 nan 0.000 0.443 42 A N -0.085 122.730 122.820 -0.008 0.000 1.883 42 A HA -0.205 4.115 4.320 0.000 0.000 0.217 42 A C 1.919 179.508 177.584 0.009 0.000 1.186 42 A CA 1.741 53.783 52.037 0.008 0.000 0.624 42 A CB -0.619 18.380 19.000 -0.002 0.000 0.822 42 A HN 0.646 nan 8.150 nan 0.000 0.444 43 E N -0.060 120.141 120.200 0.001 0.000 2.038 43 E HA -0.198 4.152 4.350 0.000 0.000 0.195 43 E C 1.867 178.475 176.600 0.013 0.000 1.000 43 E CA 1.272 57.674 56.400 0.002 0.000 0.803 43 E CB -0.284 29.418 29.700 0.003 0.000 0.750 43 E HN 0.580 nan 8.360 nan 0.000 0.448 44 N N 0.744 119.474 118.700 0.050 0.000 2.166 44 N HA -0.127 4.613 4.740 0.000 0.000 0.186 44 N C 1.974 177.541 175.510 0.095 0.000 1.019 44 N CA 0.962 54.074 53.050 0.104 0.000 0.856 44 N CB -0.090 38.489 38.487 0.154 0.000 0.993 44 N HN 0.206 nan 8.380 nan 0.000 0.426 45 I N 1.097 121.712 120.570 0.076 0.000 2.439 45 I HA -0.160 4.010 4.170 0.000 0.000 0.251 45 I C 2.395 178.538 176.117 0.044 0.000 1.139 45 I CA 0.465 61.814 61.300 0.082 0.000 1.438 45 I CB -0.238 37.802 38.000 0.067 0.000 1.085 45 I HN 0.033 nan 8.210 nan 0.000 0.427 46 A N 1.045 123.876 122.820 0.019 0.000 1.902 46 A HA -0.168 4.152 4.320 0.000 0.000 0.217 46 A C 2.254 179.827 177.584 -0.020 0.000 1.181 46 A CA 1.243 53.278 52.037 -0.004 0.000 0.623 46 A CB -0.630 18.363 19.000 -0.011 0.000 0.818 46 A HN 0.270 nan 8.150 nan 0.000 0.443 47 L N -0.023 121.174 121.223 -0.044 0.000 2.012 47 L HA -0.146 4.194 4.340 0.000 0.000 0.210 47 L C 2.690 179.538 176.870 -0.036 0.000 1.073 47 L CA 1.748 56.526 54.840 -0.103 0.000 0.748 47 L CB -1.262 40.628 42.059 -0.283 0.000 0.891 47 L HN 0.263 nan 8.230 nan 0.000 0.431 48 V N -1.265 118.672 119.914 0.038 0.000 2.392 48 V HA -0.284 3.836 4.120 0.000 0.000 0.249 48 V C 2.802 178.921 176.094 0.043 0.000 1.059 48 V CA 1.766 64.125 62.300 0.098 0.000 1.051 48 V CB -0.623 31.310 31.823 0.183 0.000 0.658 48 V HN 0.455 nan 8.190 nan 0.000 0.455 49 S N -0.530 115.176 115.700 0.009 0.000 2.348 49 S HA -0.224 4.246 4.470 0.000 0.000 0.221 49 S C 2.140 176.726 174.600 -0.022 0.000 1.033 49 S CA 2.365 60.549 58.200 -0.028 0.000 1.010 49 S CB -0.399 62.785 63.200 -0.026 0.000 0.891 49 S HN 0.694 nan 8.310 nan 0.000 0.442 50 T N 2.758 117.303 114.554 -0.015 0.000 2.708 50 T HA -0.007 4.343 4.350 0.000 0.000 0.266 50 T C 1.746 176.446 174.700 0.000 0.000 1.037 50 T CA 1.533 63.626 62.100 -0.011 0.000 1.146 50 T CB -0.409 68.447 68.868 -0.020 0.000 0.865 50 T HN 0.315 nan 8.240 nan 0.000 0.435 51 L N 1.587 122.812 121.223 0.002 0.000 2.156 51 L HA -0.061 4.279 4.340 0.000 0.000 0.208 51 L C 2.862 179.755 176.870 0.038 0.000 1.095 51 L CA 1.143 55.988 54.840 0.008 0.000 0.770 51 L CB -0.729 41.335 42.059 0.009 0.000 0.914 51 L HN 0.369 nan 8.230 nan 0.000 0.439 52 S N 0.088 115.831 115.700 0.071 0.000 2.419 52 S HA -0.212 4.258 4.470 0.000 0.000 0.235 52 S C 1.809 176.492 174.600 0.138 0.000 1.019 52 S CA 1.047 59.339 58.200 0.155 0.000 0.982 52 S CB -0.306 62.899 63.200 0.008 0.000 0.789 52 S HN 0.468 nan 8.310 nan 0.000 0.490 53 K N 0.386 120.826 120.400 0.068 0.000 2.103 53 K HA 0.105 4.425 4.320 0.000 0.000 0.204 53 K C 1.784 178.449 176.600 0.108 0.000 1.052 53 K CA 0.719 57.051 56.287 0.075 0.000 0.945 53 K CB -0.403 32.125 32.500 0.046 0.000 0.722 53 K HN 0.207 nan 8.250 nan 0.000 0.443 54 L N 1.774 123.056 121.223 0.098 0.000 1.955 54 L HA -0.156 4.184 4.340 0.000 0.000 0.213 54 L C -0.754 176.234 176.870 0.196 0.000 1.072 54 L CA 1.876 56.812 54.840 0.160 0.000 0.755 54 L CB -1.789 40.330 42.059 0.100 0.000 0.888 54 L HN 0.113 nan 8.230 nan 0.000 0.432 55 P HA -0.199 nan 4.420 nan 0.000 0.218 55 P C 1.858 179.265 177.300 0.178 0.000 1.146 55 P CA 1.542 64.568 63.100 -0.123 0.000 0.813 55 P CB -0.060 31.125 31.700 -0.858 0.000 0.778 56 L N -0.203 121.177 121.223 0.262 0.000 2.551 56 L HA -0.019 4.321 4.340 0.000 0.000 0.228 56 L C 2.316 179.400 176.870 0.358 0.000 1.153 56 L CA 1.573 56.656 54.840 0.405 0.000 0.851 56 L CB -1.269 40.949 42.059 0.266 0.000 0.959 56 L HN 0.125 nan 8.230 nan 0.000 0.451 57 T N -3.992 110.720 114.554 0.264 0.000 3.081 57 T HA 0.206 4.556 4.350 0.000 0.000 0.250 57 T C 1.174 175.996 174.700 0.203 0.000 1.100 57 T CA 0.453 62.686 62.100 0.222 0.000 1.038 57 T CB 0.252 69.234 68.868 0.190 0.000 0.962 57 T HN 0.217 nan 8.240 nan 0.000 0.516 58 A N 0.335 123.200 122.820 0.076 0.000 2.708 58 A HA 0.627 4.947 4.320 0.000 0.000 0.293 58 A C 0.195 177.530 177.584 -0.415 0.000 1.303 58 A CA -0.625 51.251 52.037 -0.268 0.000 0.949 58 A CB -0.713 17.963 19.000 -0.539 0.000 1.121 58 A HN 0.466 nan 8.150 nan 0.000 0.542 59 F N 0.011 119.976 119.950 0.025 0.000 2.855 59 F HA 0.338 4.865 4.527 0.000 0.000 0.317 59 F C 1.495 177.384 175.800 0.149 0.000 1.169 59 F CA -0.673 57.324 58.000 -0.006 0.000 1.299 59 F CB 0.432 39.279 39.000 -0.254 0.000 0.962 59 F HN 0.318 nan 8.300 nan 0.000 0.506 60 G N 1.426 110.383 108.800 0.262 0.000 2.684 60 G HA2 0.228 4.188 3.960 0.000 0.000 0.255 60 G HA3 0.228 4.188 3.960 0.000 0.000 0.255 60 G C -2.367 172.755 174.900 0.371 0.000 1.219 60 G CA -0.961 44.306 45.100 0.280 0.000 0.901 60 G HN -0.045 nan 8.290 nan 0.000 0.548 61 P HA 0.165 nan 4.420 nan 0.000 0.268 61 P C 0.786 178.044 177.300 -0.071 0.000 1.205 61 P CA 1.167 64.285 63.100 0.030 0.000 0.771 61 P CB 1.118 32.835 31.700 0.029 0.000 0.858 62 G N 2.503 111.155 108.800 -0.246 0.000 2.195 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 62 G C 0.625 175.416 174.900 -0.183 0.000 0.984 62 G CA 0.470 45.450 45.100 -0.199 0.000 0.633 62 G HN 0.736 nan 8.290 nan 0.000 0.525 63 T N -0.507 113.960 114.554 -0.145 0.000 3.244 63 T HA 0.327 4.677 4.350 0.000 0.000 0.254 63 T C 1.574 176.244 174.700 -0.049 0.000 1.024 63 T CA 0.931 63.003 62.100 -0.047 0.000 0.920 63 T CB 0.059 68.958 68.868 0.052 0.000 1.042 63 T HN 0.498 nan 8.240 nan 0.000 0.572 64 D N 1.133 121.297 120.400 -0.394 0.000 2.234 64 D HA 0.078 4.718 4.640 0.000 0.000 0.205 64 D C 0.796 177.017 176.300 -0.131 0.000 0.962 64 D CA 0.660 54.369 54.000 -0.485 0.000 0.855 64 D CB -0.091 40.145 40.800 -0.940 0.000 0.951 64 D HN 0.640 nan 8.370 nan 0.000 0.500 65 K N 0.080 120.410 120.400 -0.117 0.000 2.443 65 K HA 0.666 4.986 4.320 0.000 0.000 0.251 65 K C 0.421 176.999 176.600 -0.036 0.000 0.972 65 K CA -0.233 56.021 56.287 -0.055 0.000 0.833 65 K CB 1.546 34.005 32.500 -0.069 0.000 1.317 65 K HN 0.530 nan 8.250 nan 0.000 0.441 66 G N -1.524 107.266 108.800 -0.016 0.000 2.610 66 G HA2 0.400 4.360 3.960 0.000 0.000 0.304 66 G HA3 0.400 4.360 3.960 0.000 0.000 0.304 66 G C 0.796 175.695 174.900 -0.002 0.000 1.309 66 G CA 1.272 46.364 45.100 -0.012 0.000 0.906 66 G HN 2.742 nan 8.290 nan 0.000 0.521 67 H N -1.096 117.973 119.070 -0.003 0.000 2.581 67 H HA 0.232 4.788 4.556 0.000 0.000 0.318 67 H C 2.696 178.030 175.328 0.010 0.000 1.041 67 H CA 1.754 57.804 56.048 0.002 0.000 1.140 67 H CB -1.467 28.292 29.762 -0.004 0.000 1.421 67 H HN 2.987 nan 8.280 nan 0.000 0.396 68 G N -1.300 107.508 108.800 0.013 0.000 2.221 68 G HA2 0.002 3.962 3.960 0.000 0.000 0.265 68 G HA3 0.002 3.962 3.960 0.000 0.000 0.265 68 G C 0.672 175.590 174.900 0.030 0.000 1.041 68 G CA 1.404 46.515 45.100 0.019 0.000 0.807 68 G HN 2.044 nan 8.290 nan 0.000 0.502 69 T N -0.752 113.825 114.554 0.039 0.000 2.930 69 T HA 0.388 4.738 4.350 0.000 0.000 0.306 69 T C 1.120 175.864 174.700 0.074 0.000 1.045 69 T CA 0.761 62.901 62.100 0.068 0.000 1.134 69 T CB 0.468 69.393 68.868 0.095 0.000 0.961 69 T HN 0.373 nan 8.240 nan 0.000 0.545 70 E N 2.055 122.304 120.200 0.081 0.000 2.558 70 E HA 0.293 4.643 4.350 0.000 0.000 0.205 70 E C 0.075 176.724 176.600 0.081 0.000 1.006 70 E CA -0.425 56.007 56.400 0.053 0.000 0.961 70 E CB 0.629 30.330 29.700 0.001 0.000 1.044 70 E HN 0.681 nan 8.360 nan 0.000 0.465 71 A N 1.950 124.869 122.820 0.164 0.000 2.396 71 A HA 0.165 4.485 4.320 0.000 0.000 0.279 71 A C 0.156 177.873 177.584 0.222 0.000 1.165 71 A CA -0.145 52.015 52.037 0.206 0.000 0.824 71 A CB 0.158 19.366 19.000 0.347 0.000 1.100 71 A HN 0.026 nan 8.150 nan 0.000 0.516 72 K N 3.212 123.710 120.400 0.163 0.000 2.355 72 K HA 0.119 4.439 4.320 0.000 0.000 0.270 72 K C -1.696 175.066 176.600 0.270 0.000 1.003 72 K CA -1.299 55.095 56.287 0.179 0.000 0.957 72 K CB 0.614 33.197 32.500 0.138 0.000 0.939 72 K HN 0.359 nan 8.250 nan 0.000 0.482 73 P HA -0.217 nan 4.420 nan 0.000 0.217 73 P C 0.751 178.264 177.300 0.354 0.000 1.148 73 P CA 1.228 64.549 63.100 0.368 0.000 0.828 73 P CB 0.149 31.962 31.700 0.188 0.000 0.783 74 A N -0.636 122.333 122.820 0.249 0.000 2.076 74 A HA -0.182 4.138 4.320 0.000 0.000 0.220 74 A C 2.239 179.924 177.584 0.169 0.000 1.160 74 A CA 1.486 53.678 52.037 0.258 0.000 0.653 74 A CB -1.736 17.443 19.000 0.300 0.000 0.801 74 A HN 0.058 nan 8.150 nan 0.000 0.455 75 V N -1.582 118.267 119.914 -0.108 0.000 2.380 75 V HA -0.296 3.824 4.120 0.000 0.000 0.251 75 V C 2.304 177.860 176.094 -0.897 0.000 1.063 75 V CA 1.923 63.627 62.300 -0.994 0.000 1.055 75 V CB -0.781 30.016 31.823 -1.711 0.000 0.657 75 V HN 0.814 nan 8.190 nan 0.000 0.455 76 W N -0.086 121.082 121.300 -0.220 0.000 2.678 76 W HA 0.001 4.661 4.660 0.000 0.000 0.282 76 W C 2.844 179.334 176.519 -0.049 0.000 1.137 76 W CA 1.089 58.356 57.345 -0.130 0.000 1.515 76 W CB -1.164 28.246 29.460 -0.083 0.000 1.101 76 W HN 0.436 nan 8.180 nan 0.000 0.564 77 S N -0.036 115.804 115.700 0.233 0.000 2.419 77 S HA -0.201 4.269 4.470 0.000 0.000 0.233 77 S C 0.757 175.428 174.600 0.118 0.000 1.016 77 S CA 1.580 59.871 58.200 0.151 0.000 0.974 77 S CB -0.428 62.853 63.200 0.135 0.000 0.786 77 S HN 0.070 nan 8.310 nan 0.000 0.492 78 D N 0.715 121.191 120.400 0.126 0.000 3.068 78 D HA 0.631 5.271 4.640 0.000 0.000 0.327 78 D C 1.137 177.491 176.300 0.091 0.000 1.361 78 D CA 0.097 54.181 54.000 0.139 0.000 0.877 78 D CB 0.229 41.166 40.800 0.228 0.000 1.088 78 D HN 0.208 nan 8.370 nan 0.000 0.489 79 A N 0.708 123.548 122.820 0.033 0.000 1.997 79 A HA -0.120 4.200 4.320 0.000 0.000 0.221 79 A C 2.238 179.838 177.584 0.026 0.000 1.172 79 A CA 1.956 53.983 52.037 -0.017 0.000 0.645 79 A CB -0.471 18.534 19.000 0.007 0.000 0.813 79 A HN 0.462 nan 8.150 nan 0.000 0.454 80 A N -0.589 122.264 122.820 0.054 0.000 1.877 80 A HA 0.144 4.464 4.320 0.000 0.000 0.216 80 A C 2.451 180.081 177.584 0.076 0.000 1.186 80 A CA 1.919 53.990 52.037 0.056 0.000 0.620 80 A CB -1.415 17.620 19.000 0.058 0.000 0.822 80 A HN 0.751 nan 8.150 nan 0.000 0.443 81 G N -1.374 107.513 108.800 0.146 0.000 2.421 81 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 81 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 81 G C 1.472 176.505 174.900 0.223 0.000 1.171 81 G CA 1.140 46.398 45.100 0.262 0.000 0.775 81 G HN 0.425 nan 8.290 nan 0.000 0.543 82 F N 2.622 122.414 119.950 -0.263 0.000 2.126 82 F HA -0.035 4.492 4.527 0.000 0.000 0.299 82 F C 3.039 178.636 175.800 -0.339 0.000 1.096 82 F CA 2.506 60.047 58.000 -0.765 0.000 1.255 82 F CB -0.309 38.055 39.000 -1.060 0.000 0.997 82 F HN 0.247 nan 8.300 nan 0.000 0.479 83 K N 0.314 120.661 120.400 -0.089 0.000 2.103 83 K HA -0.019 4.301 4.320 0.000 0.000 0.207 83 K C 2.232 178.771 176.600 -0.102 0.000 1.048 83 K CA 1.539 57.776 56.287 -0.083 0.000 0.930 83 K CB -1.773 30.722 32.500 -0.009 0.000 0.716 83 K HN 0.486 nan 8.250 nan 0.000 0.444 84 A N 1.014 123.800 122.820 -0.057 0.000 1.858 84 A HA 0.249 4.569 4.320 0.000 0.000 0.216 84 A C 2.826 180.376 177.584 -0.057 0.000 1.190 84 A CA 2.238 54.257 52.037 -0.030 0.000 0.617 84 A CB -0.993 18.017 19.000 0.016 0.000 0.827 84 A HN 0.961 nan 8.150 nan 0.000 0.443 85 A N -0.123 122.649 122.820 -0.081 0.000 1.908 85 A HA 0.089 4.409 4.320 0.000 0.000 0.218 85 A C 2.506 179.998 177.584 -0.154 0.000 1.181 85 A CA 2.356 54.335 52.037 -0.097 0.000 0.627 85 A CB -1.066 17.894 19.000 -0.067 0.000 0.818 85 A HN 1.133 nan 8.150 nan 0.000 0.445 86 A N -0.312 122.331 122.820 -0.295 0.000 1.933 86 A HA -0.179 4.141 4.320 0.000 0.000 0.218 86 A C 1.800 179.375 177.584 -0.016 0.000 1.175 86 A CA 1.891 53.817 52.037 -0.184 0.000 0.628 86 A CB -0.533 18.296 19.000 -0.284 0.000 0.814 86 A HN 0.466 nan 8.150 nan 0.000 0.444 87 D N -0.242 120.130 120.400 -0.046 0.000 2.117 87 D HA -0.053 4.587 4.640 0.000 0.000 0.198 87 D C 2.436 178.729 176.300 -0.011 0.000 0.982 87 D CA 2.079 56.066 54.000 -0.023 0.000 0.828 87 D CB -0.266 40.519 40.800 -0.025 0.000 0.967 87 D HN 0.527 nan 8.370 nan 0.000 0.464 88 K N 0.919 121.320 120.400 0.001 0.000 2.002 88 K HA -0.169 4.151 4.320 0.000 0.000 0.209 88 K C 2.029 178.653 176.600 0.039 0.000 1.048 88 K CA 1.365 57.658 56.287 0.011 0.000 0.930 88 K CB -1.540 30.968 32.500 0.012 0.000 0.714 88 K HN 0.162 nan 8.250 nan 0.000 0.438 89 F N 1.756 121.647 119.950 -0.098 0.000 2.091 89 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 89 F C 2.609 178.363 175.800 -0.076 0.000 1.103 89 F CA 1.461 59.400 58.000 -0.101 0.000 1.228 89 F CB -0.753 38.178 39.000 -0.114 0.000 0.984 89 F HN 0.272 nan 8.300 nan 0.000 0.477 90 A N 0.344 123.052 122.820 -0.186 0.000 1.908 90 A HA -0.066 4.254 4.320 0.000 0.000 0.218 90 A C 2.481 179.932 177.584 -0.223 0.000 1.181 90 A CA 2.168 54.043 52.037 -0.270 0.000 0.627 90 A CB -1.623 17.309 19.000 -0.113 0.000 0.818 90 A HN 0.549 nan 8.150 nan 0.000 0.445 91 A N -0.076 122.665 122.820 -0.132 0.000 1.858 91 A HA 0.121 4.441 4.320 0.000 0.000 0.216 91 A C 2.567 180.083 177.584 -0.113 0.000 1.190 91 A CA 2.406 54.385 52.037 -0.096 0.000 0.617 91 A CB -1.252 17.714 19.000 -0.056 0.000 0.827 91 A HN 1.179 nan 8.150 nan 0.000 0.443 92 A N -0.654 122.096 122.820 -0.118 0.000 1.917 92 A HA -0.094 4.226 4.320 0.000 0.000 0.219 92 A C 2.227 179.722 177.584 -0.149 0.000 1.182 92 A CA 2.061 54.036 52.037 -0.102 0.000 0.633 92 A CB -1.068 17.894 19.000 -0.063 0.000 0.819 92 A HN 0.482 nan 8.150 nan 0.000 0.448 93 V N 0.353 120.092 119.914 -0.292 0.000 2.515 93 V HA -0.216 3.904 4.120 0.000 0.000 0.250 93 V C 2.141 178.137 176.094 -0.164 0.000 1.058 93 V CA 2.160 64.287 62.300 -0.289 0.000 1.064 93 V CB -0.747 30.763 31.823 -0.520 0.000 0.675 93 V HN 0.494 nan 8.190 nan 0.000 0.461 94 D N 0.209 120.520 120.400 -0.148 0.000 2.097 94 D HA -0.142 4.498 4.640 0.000 0.000 0.195 94 D C 2.277 178.540 176.300 -0.061 0.000 0.989 94 D CA 1.202 55.147 54.000 -0.091 0.000 0.827 94 D CB -0.115 40.637 40.800 -0.079 0.000 0.966 94 D HN 0.430 nan 8.370 nan 0.000 0.456 95 K N 0.169 120.534 120.400 -0.058 0.000 2.057 95 K HA -0.140 4.180 4.320 0.000 0.000 0.207 95 K C 2.123 178.709 176.600 -0.023 0.000 1.049 95 K CA 0.490 56.756 56.287 -0.035 0.000 0.931 95 K CB -0.235 32.246 32.500 -0.031 0.000 0.714 95 K HN 0.055 nan 8.250 nan 0.000 0.440 96 L N 1.874 123.084 121.223 -0.022 0.000 2.083 96 L HA -0.197 4.143 4.340 0.000 0.000 0.209 96 L C 1.846 178.720 176.870 0.008 0.000 1.083 96 L CA 1.902 56.748 54.840 0.009 0.000 0.752 96 L CB -0.462 41.621 42.059 0.041 0.000 0.899 96 L HN 0.125 nan 8.230 nan 0.000 0.433 97 D N -0.747 119.645 120.400 -0.013 0.000 2.097 97 D HA -0.168 4.472 4.640 0.000 0.000 0.195 97 D C 2.141 178.440 176.300 -0.002 0.000 0.989 97 D CA 1.446 55.440 54.000 -0.009 0.000 0.827 97 D CB -0.031 40.753 40.800 -0.028 0.000 0.966 97 D HN 0.420 nan 8.370 nan 0.000 0.456 98 A N 0.740 123.556 122.820 -0.008 0.000 1.865 98 A HA -0.014 4.306 4.320 0.000 0.000 0.217 98 A C 2.447 180.036 177.584 0.008 0.000 1.191 98 A CA 2.597 54.633 52.037 -0.002 0.000 0.623 98 A CB -1.362 17.633 19.000 -0.008 0.000 0.826 98 A HN 0.327 nan 8.150 nan 0.000 0.444 99 A N -0.581 122.243 122.820 0.006 0.000 1.948 99 A HA -0.004 4.316 4.320 0.000 0.000 0.220 99 A C 2.422 180.027 177.584 0.034 0.000 1.177 99 A CA 2.241 54.285 52.037 0.012 0.000 0.636 99 A CB -1.492 17.507 19.000 -0.002 0.000 0.815 99 A HN 0.858 nan 8.150 nan 0.000 0.449 100 G N -0.500 108.321 108.800 0.035 0.000 2.422 100 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 100 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 100 G C 1.590 176.517 174.900 0.045 0.000 1.146 100 G CA 1.017 46.146 45.100 0.049 0.000 0.769 100 G HN 0.462 nan 8.290 nan 0.000 0.547 101 K N 0.653 121.071 120.400 0.030 0.000 2.097 101 K HA -0.082 4.238 4.320 0.000 0.000 0.205 101 K C 2.809 179.430 176.600 0.035 0.000 1.050 101 K CA 1.678 57.980 56.287 0.026 0.000 0.938 101 K CB -0.945 31.564 32.500 0.015 0.000 0.718 101 K HN 0.530 nan 8.250 nan 0.000 0.442 102 T N -2.207 112.371 114.554 0.041 0.000 3.023 102 T HA 0.038 4.388 4.350 0.000 0.000 0.266 102 T C 1.530 176.276 174.700 0.077 0.000 1.093 102 T CA 1.153 63.281 62.100 0.048 0.000 1.129 102 T CB -0.223 68.668 68.868 0.038 0.000 0.899 102 T HN 0.364 nan 8.240 nan 0.000 0.491 103 G N 1.419 110.283 108.800 0.108 0.000 2.166 103 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 103 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 103 G C -0.203 174.844 174.900 0.245 0.000 0.986 103 G CA 0.287 45.500 45.100 0.188 0.000 0.683 103 G HN 0.822 nan 8.290 nan 0.000 0.527 104 D N -0.789 119.698 120.400 0.144 0.000 2.339 104 D HA 0.456 5.096 4.640 0.000 0.000 0.241 104 D C 1.167 177.486 176.300 0.032 0.000 1.183 104 D CA -0.752 53.306 54.000 0.096 0.000 0.859 104 D CB 0.029 40.861 40.800 0.052 0.000 1.067 104 D HN 0.051 nan 8.370 nan 0.000 0.484 105 F N 4.599 124.405 119.950 -0.240 0.000 2.065 105 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 105 F C 2.067 177.715 175.800 -0.252 0.000 1.112 105 F CA 2.196 59.892 58.000 -0.506 0.000 1.212 105 F CB -0.296 38.226 39.000 -0.798 0.000 0.975 105 F HN 0.482 nan 8.300 nan 0.000 0.476 106 A N -0.406 122.451 122.820 0.062 0.000 1.940 106 A HA -0.277 4.043 4.320 0.000 0.000 0.219 106 A C 2.222 179.743 177.584 -0.105 0.000 1.176 106 A CA 1.990 54.032 52.037 0.007 0.000 0.631 106 A CB -0.944 18.096 19.000 0.066 0.000 0.814 106 A HN 0.661 nan 8.150 nan 0.000 0.446 107 Q N -0.805 118.944 119.800 -0.084 0.000 2.083 107 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 107 Q C 2.065 178.002 176.000 -0.106 0.000 0.969 107 Q CA 1.199 56.961 55.803 -0.068 0.000 0.838 107 Q CB -0.176 28.546 28.738 -0.027 0.000 0.900 107 Q HN 0.758 nan 8.270 nan 0.000 0.436 108 I N 0.651 121.125 120.570 -0.160 0.000 2.179 108 I HA -0.315 3.855 4.170 0.000 0.000 0.242 108 I C 2.473 178.445 176.117 -0.241 0.000 1.088 108 I CA 1.265 62.466 61.300 -0.166 0.000 1.357 108 I CB -0.289 37.620 38.000 -0.152 0.000 1.051 108 I HN 0.164 nan 8.210 nan 0.000 0.409 109 K N 1.409 121.541 120.400 -0.447 0.000 2.103 109 K HA -0.197 4.123 4.320 0.000 0.000 0.207 109 K C 2.127 178.625 176.600 -0.171 0.000 1.048 109 K CA 1.594 57.649 56.287 -0.387 0.000 0.930 109 K CB -0.118 32.065 32.500 -0.529 0.000 0.716 109 K HN 0.301 nan 8.250 nan 0.000 0.444 110 A N 0.789 123.531 122.820 -0.131 0.000 1.898 110 A HA -0.036 4.284 4.320 0.000 0.000 0.216 110 A C 2.344 179.910 177.584 -0.030 0.000 1.181 110 A CA 1.699 53.700 52.037 -0.060 0.000 0.620 110 A CB -0.854 18.117 19.000 -0.048 0.000 0.819 110 A HN 0.477 nan 8.150 nan 0.000 0.442 111 A N -0.123 122.678 122.820 -0.031 0.000 1.930 111 A HA 0.021 4.341 4.320 0.000 0.000 0.217 111 A C 2.340 179.964 177.584 0.066 0.000 1.175 111 A CA 1.960 54.002 52.037 0.008 0.000 0.627 111 A CB -1.147 17.856 19.000 0.005 0.000 0.815 111 A HN 1.214 nan 8.150 nan 0.000 0.443 112 V N -1.293 118.658 119.914 0.062 0.000 2.667 112 V HA 0.017 4.137 4.120 0.000 0.000 0.252 112 V C 2.139 178.345 176.094 0.186 0.000 1.065 112 V CA 2.187 64.598 62.300 0.185 0.000 1.083 112 V CB -1.255 30.576 31.823 0.012 0.000 0.692 112 V HN 0.384 nan 8.190 nan 0.000 0.468 113 G N -0.253 108.590 108.800 0.072 0.000 2.408 113 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 113 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 113 G C 1.480 176.421 174.900 0.068 0.000 1.150 113 G CA 0.908 46.046 45.100 0.063 0.000 0.776 113 G HN 0.648 nan 8.290 nan 0.000 0.542 114 E N -0.170 120.061 120.200 0.052 0.000 2.028 114 E HA -0.100 4.250 4.350 0.000 0.000 0.191 114 E C 2.626 179.252 176.600 0.042 0.000 0.988 114 E CA 1.485 57.905 56.400 0.034 0.000 0.799 114 E CB -0.116 29.593 29.700 0.015 0.000 0.755 114 E HN 0.321 nan 8.360 nan 0.000 0.447 115 T N -0.165 114.427 114.554 0.063 0.000 2.684 115 T HA -0.162 4.188 4.350 0.000 0.000 0.267 115 T C 1.738 176.428 174.700 -0.018 0.000 1.036 115 T CA 1.288 63.405 62.100 0.028 0.000 1.148 115 T CB -0.797 68.074 68.868 0.006 0.000 0.863 115 T HN 0.435 nan 8.240 nan 0.000 0.436 116 G N 0.893 109.746 108.800 0.089 0.000 2.469 116 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 116 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 116 G C 1.709 176.605 174.900 -0.008 0.000 1.136 116 G CA 1.057 46.207 45.100 0.084 0.000 0.759 116 G HN 0.586 nan 8.290 nan 0.000 0.562 117 G N 0.878 109.684 108.800 0.010 0.000 2.422 117 G HA2 0.092 4.052 3.960 0.000 0.000 0.218 117 G HA3 0.092 4.052 3.960 0.000 0.000 0.218 117 G C 2.005 176.877 174.900 -0.046 0.000 1.140 117 G CA 1.390 46.481 45.100 -0.016 0.000 0.775 117 G HN 0.643 nan 8.290 nan 0.000 0.545 118 A N 0.069 122.872 122.820 -0.028 0.000 1.933 118 A HA -0.051 4.269 4.320 0.000 0.000 0.218 118 A C 2.580 180.065 177.584 -0.166 0.000 1.175 118 A CA 1.736 53.761 52.037 -0.021 0.000 0.628 118 A CB -0.888 18.192 19.000 0.132 0.000 0.814 118 A HN 0.432 nan 8.150 nan 0.000 0.444 119 C N -0.673 118.464 119.300 -0.272 0.000 2.442 119 C HA 0.047 4.507 4.460 0.000 0.000 0.279 119 C C 3.354 178.026 174.990 -0.530 0.000 1.237 119 C CA 1.712 60.397 59.018 -0.554 0.000 1.722 119 C CB -1.197 26.212 27.740 -0.552 0.000 2.056 119 C HN 0.742 nan 8.230 nan 0.000 0.469 120 K N 0.806 121.033 120.400 -0.287 0.000 2.063 120 K HA -0.016 4.304 4.320 0.000 0.000 0.208 120 K C 2.242 178.789 176.600 -0.088 0.000 1.048 120 K CA 2.093 58.292 56.287 -0.147 0.000 0.928 120 K CB -1.672 30.785 32.500 -0.071 0.000 0.713 120 K HN 0.627 nan 8.250 nan 0.000 0.442 121 G N 0.120 108.864 108.800 -0.094 0.000 2.491 121 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 121 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 121 G C 2.053 176.918 174.900 -0.058 0.000 1.180 121 G CA 1.357 46.416 45.100 -0.067 0.000 0.774 121 G HN 0.700 nan 8.290 nan 0.000 0.562 122 C N -0.018 119.247 119.300 -0.058 0.000 2.440 122 C HA 0.053 4.513 4.460 0.000 0.000 0.278 122 C C 2.526 177.606 174.990 0.150 0.000 1.295 122 C CA 1.191 60.240 59.018 0.053 0.000 1.738 122 C CB -1.356 26.348 27.740 -0.061 0.000 1.987 122 C HN 0.617 nan 8.230 nan 0.000 0.492 123 H N -0.101 118.904 119.070 -0.108 0.000 2.353 123 H HA -0.139 4.417 4.556 0.000 0.000 0.300 123 H C 1.818 177.087 175.328 -0.099 0.000 1.090 123 H CA 1.607 57.594 56.048 -0.102 0.000 1.327 123 H CB -0.071 29.615 29.762 -0.127 0.000 1.383 123 H HN 0.511 nan 8.280 nan 0.000 0.508 124 D N 0.452 120.857 120.400 0.008 0.000 2.116 124 D HA -0.153 4.487 4.640 0.000 0.000 0.193 124 D C 2.402 178.600 176.300 -0.171 0.000 0.998 124 D CA 1.934 55.890 54.000 -0.074 0.000 0.836 124 D CB -0.132 40.620 40.800 -0.079 0.000 0.951 124 D HN 0.493 nan 8.370 nan 0.000 0.449 125 K N -0.061 120.142 120.400 -0.329 0.000 2.262 125 K HA 0.046 4.366 4.320 0.000 0.000 0.200 125 K C 1.554 177.722 176.600 -0.720 0.000 1.049 125 K CA 0.607 56.506 56.287 -0.647 0.000 0.979 125 K CB -0.491 31.375 32.500 -1.056 0.000 0.773 125 K HN 0.208 nan 8.250 nan 0.000 0.474 126 F N -0.193 119.757 119.950 0.000 0.000 2.729 126 F HA 0.387 4.914 4.527 0.000 0.000 0.315 126 F C 0.416 176.186 175.800 -0.050 0.000 1.102 126 F CA -0.646 57.353 58.000 -0.002 0.000 1.204 126 F CB 0.856 39.911 39.000 0.092 0.000 1.052 126 F HN 0.044 nan 8.300 nan 0.000 0.551 127 K N 0.943 121.355 120.400 0.021 0.000 2.385 127 K HA 0.509 4.829 4.320 0.000 0.000 0.248 127 K C -0.447 176.105 176.600 -0.079 0.000 0.955 127 K CA -0.156 56.080 56.287 -0.086 0.000 0.816 127 K CB 2.011 34.298 32.500 -0.354 0.000 1.250 127 K HN 0.084 nan 8.250 nan 0.000 0.434 128 E N 0.000 120.163 120.200 -0.062 0.000 2.725 128 E HA 0.000 4.350 4.350 0.000 0.000 0.291 128 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 128 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440