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 3f1f_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 R N 2.193 122.690 120.500 -0.005 0.000 2.265 3 R HA 0.755 5.095 4.340 -0.000 0.000 0.328 3 R C -0.605 175.691 176.300 -0.007 0.000 0.969 3 R CA -0.465 55.632 56.100 -0.006 0.000 0.832 3 R CB 1.058 31.354 30.300 -0.006 0.000 1.139 3 R HN 0.541 nan 8.270 nan 0.000 0.457 4 A N 6.208 129.024 122.820 -0.008 0.000 2.923 4 A HA 0.210 4.530 4.320 -0.000 0.000 0.306 4 A C 0.038 177.614 177.584 -0.012 0.000 1.542 4 A CA -0.467 51.564 52.037 -0.009 0.000 1.225 4 A CB -0.026 18.969 19.000 -0.008 0.000 1.147 4 A HN 0.734 nan 8.150 nan 0.000 0.542 5 K N 0.445 120.836 120.400 -0.014 0.000 2.402 5 K HA 0.013 4.333 4.320 -0.000 0.000 0.265 5 K C 1.203 177.790 176.600 -0.022 0.000 0.978 5 K CA 0.589 56.865 56.287 -0.018 0.000 0.913 5 K CB 0.352 32.840 32.500 -0.019 0.000 0.954 5 K HN 0.608 nan 8.250 nan 0.000 0.511 6 T N 0.711 115.248 114.554 -0.029 0.000 2.622 6 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 6 T C 1.191 175.868 174.700 -0.039 0.000 1.047 6 T CA 1.399 63.476 62.100 -0.038 0.000 1.159 6 T CB -0.441 68.395 68.868 -0.054 0.000 0.863 6 T HN 0.931 nan 8.240 nan 0.000 0.422 7 G N 0.235 109.011 108.800 -0.039 0.000 2.509 7 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.259 7 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.259 7 G C 0.935 175.808 174.900 -0.045 0.000 1.169 7 G CA 0.212 45.291 45.100 -0.035 0.000 0.953 7 G HN 0.497 nan 8.290 nan 0.000 0.563 8 V N 0.993 120.884 119.914 -0.037 0.000 2.379 8 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 8 V C 3.066 179.129 176.094 -0.052 0.000 1.044 8 V CA 2.342 64.618 62.300 -0.040 0.000 1.036 8 V CB -1.227 30.581 31.823 -0.025 0.000 0.664 8 V HN 0.960 nan 8.190 nan 0.000 0.453 9 V N 0.723 120.611 119.914 -0.043 0.000 2.240 9 V HA -0.462 3.658 4.120 -0.000 0.000 0.257 9 V C 2.585 178.639 176.094 -0.066 0.000 1.067 9 V CA 3.057 65.333 62.300 -0.040 0.000 1.067 9 V CB -1.032 30.772 31.823 -0.032 0.000 0.683 9 V HN 0.540 nan 8.190 nan 0.000 0.461 10 R N 0.062 120.493 120.500 -0.116 0.000 2.096 10 R HA -0.257 4.083 4.340 -0.000 0.000 0.240 10 R C 2.583 178.704 176.300 -0.300 0.000 1.139 10 R CA 2.333 58.299 56.100 -0.223 0.000 0.952 10 R CB -0.380 29.737 30.300 -0.306 0.000 0.854 10 R HN 0.622 nan 8.270 nan 0.000 0.436 11 R N 0.506 120.867 120.500 -0.231 0.000 2.094 11 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 11 R C 2.292 178.562 176.300 -0.051 0.000 1.137 11 R CA 2.189 58.190 56.100 -0.164 0.000 0.943 11 R CB -0.318 29.925 30.300 -0.095 0.000 0.850 11 R HN 0.242 nan 8.270 nan 0.000 0.433 12 R N 0.300 120.784 120.500 -0.028 0.000 2.091 12 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 12 R C 2.531 178.868 176.300 0.062 0.000 1.136 12 R CA 1.980 58.090 56.100 0.018 0.000 0.959 12 R CB -0.255 30.050 30.300 0.008 0.000 0.856 12 R HN 0.292 nan 8.270 nan 0.000 0.437 13 K N -0.341 120.098 120.400 0.066 0.000 2.057 13 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 13 K C 1.982 178.741 176.600 0.265 0.000 1.049 13 K CA 1.423 57.794 56.287 0.140 0.000 0.931 13 K CB -0.060 32.521 32.500 0.134 0.000 0.714 13 K HN 0.423 nan 8.250 nan 0.000 0.440 14 H N -0.337 118.741 119.070 0.013 0.000 2.293 14 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 14 H C 2.224 177.688 175.328 0.227 0.000 1.082 14 H CA 1.436 57.546 56.048 0.103 0.000 1.308 14 H CB 0.171 29.808 29.762 -0.209 0.000 1.375 14 H HN 0.082 nan 8.280 nan 0.000 0.495 15 K N 1.332 121.877 120.400 0.241 0.000 2.032 15 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 15 K C 2.284 178.958 176.600 0.124 0.000 1.048 15 K CA 1.487 57.866 56.287 0.154 0.000 0.927 15 K CB 0.041 32.595 32.500 0.090 0.000 0.712 15 K HN 0.078 nan 8.250 nan 0.000 0.441 16 K N 0.748 121.217 120.400 0.116 0.000 2.059 16 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 16 K C 1.901 178.548 176.600 0.078 0.000 1.050 16 K CA 2.014 58.350 56.287 0.083 0.000 0.927 16 K CB -0.184 32.364 32.500 0.080 0.000 0.714 16 K HN 0.196 nan 8.250 nan 0.000 0.447 17 I N 0.473 121.116 120.570 0.122 0.000 2.353 17 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 17 I C 2.212 178.354 176.117 0.042 0.000 1.119 17 I CA 0.354 61.690 61.300 0.060 0.000 1.417 17 I CB -0.070 37.956 38.000 0.042 0.000 1.078 17 I HN 0.199 nan 8.210 nan 0.000 0.421 18 L N 1.038 122.321 121.223 0.101 0.000 2.191 18 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 18 L C 2.349 179.239 176.870 0.033 0.000 1.103 18 L CA 1.794 56.683 54.840 0.081 0.000 0.769 18 L CB -0.558 41.580 42.059 0.133 0.000 0.908 18 L HN 0.107 nan 8.230 nan 0.000 0.438 19 K N -1.246 119.170 120.400 0.026 0.000 2.002 19 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 19 K C 1.908 178.482 176.600 -0.043 0.000 1.048 19 K CA 0.955 57.238 56.287 -0.007 0.000 0.930 19 K CB -0.415 32.086 32.500 0.002 0.000 0.714 19 K HN 0.143 nan 8.250 nan 0.000 0.438 20 L N 0.834 122.039 121.223 -0.029 0.000 2.151 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 20 L C 2.072 178.876 176.870 -0.109 0.000 1.084 20 L CA 1.749 56.562 54.840 -0.046 0.000 0.764 20 L CB -1.160 40.889 42.059 -0.017 0.000 0.891 20 L HN 0.237 nan 8.230 nan 0.000 0.435 21 A N -1.733 121.032 122.820 -0.093 0.000 2.345 21 A HA 0.036 4.356 4.320 -0.000 0.000 0.225 21 A C 0.847 178.194 177.584 -0.394 0.000 1.243 21 A CA -0.214 51.722 52.037 -0.167 0.000 0.875 21 A CB -0.093 19.022 19.000 0.191 0.000 0.929 21 A HN 0.009 nan 8.150 nan 0.000 0.502 22 K N -0.054 120.174 120.400 -0.287 0.000 2.489 22 K HA 0.304 4.624 4.320 -0.000 0.000 0.278 22 K C 1.308 177.725 176.600 -0.305 0.000 1.000 22 K CA 0.997 57.155 56.287 -0.216 0.000 1.012 22 K CB 0.394 32.816 32.500 -0.130 0.000 0.903 22 K HN 0.747 nan 8.250 nan 0.000 0.485 23 G N 2.477 111.176 108.800 -0.168 0.000 2.284 23 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.230 23 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.230 23 G C 0.099 175.010 174.900 0.017 0.000 1.021 23 G CA -0.195 44.843 45.100 -0.104 0.000 0.619 23 G HN 0.581 nan 8.290 nan 0.000 0.510 24 Y N 0.601 120.929 120.300 0.047 0.000 2.702 24 Y HA 0.223 4.773 4.550 0.000 0.000 0.336 24 Y C 1.343 177.317 175.900 0.123 0.000 1.235 24 Y CA -0.664 57.491 58.100 0.092 0.000 1.492 24 Y CB 0.420 38.927 38.460 0.079 0.000 1.308 24 Y HN 0.339 nan 8.280 nan 0.000 0.589 25 W N 4.682 126.092 121.300 0.183 0.000 2.231 25 W HA 0.233 4.893 4.660 -0.000 0.000 0.341 25 W C 0.514 177.080 176.519 0.078 0.000 1.298 25 W CA 0.946 58.348 57.345 0.094 0.000 1.266 25 W CB 0.047 29.541 29.460 0.057 0.000 1.172 25 W HN 0.896 nan 8.180 nan 0.000 0.568 26 G N 4.574 112.919 108.800 -0.759 0.000 2.581 26 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.291 26 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.291 26 G C 0.727 175.582 174.900 -0.073 0.000 1.277 26 G CA 0.541 45.326 45.100 -0.524 0.000 0.959 26 G HN 0.883 nan 8.290 nan 0.000 0.554 27 L N 0.468 121.711 121.223 0.034 0.000 2.447 27 L HA -0.003 4.337 4.340 -0.000 0.000 0.225 27 L C 2.758 179.679 176.870 0.085 0.000 1.148 27 L CA 1.624 56.498 54.840 0.056 0.000 0.808 27 L CB -0.156 41.950 42.059 0.077 0.000 0.928 27 L HN 0.569 nan 8.230 nan 0.000 0.448 28 R N -1.041 119.537 120.500 0.130 0.000 2.328 28 R HA -0.030 4.310 4.340 -0.000 0.000 0.200 28 R C 1.222 177.631 176.300 0.182 0.000 0.983 28 R CA 0.912 57.097 56.100 0.142 0.000 1.062 28 R CB 0.119 30.519 30.300 0.167 0.000 0.956 28 R HN 0.457 nan 8.270 nan 0.000 0.479 29 S N -2.239 113.544 115.700 0.137 0.000 2.817 29 S HA 0.192 4.662 4.470 -0.000 0.000 0.262 29 S C 0.886 175.526 174.600 0.066 0.000 1.051 29 S CA -0.714 57.560 58.200 0.123 0.000 1.185 29 S CB 0.493 63.753 63.200 0.099 0.000 1.152 29 S HN 0.037 nan 8.310 nan 0.000 0.653 30 K N 2.142 122.577 120.400 0.059 0.000 2.306 30 K HA 0.267 4.587 4.320 -0.000 0.000 0.200 30 K C 0.899 177.548 176.600 0.082 0.000 1.083 30 K CA 0.761 57.080 56.287 0.052 0.000 0.959 30 K CB -0.103 32.413 32.500 0.027 0.000 0.994 30 K HN 0.460 nan 8.250 nan 0.000 0.492 31 S N 1.077 116.829 115.700 0.087 0.000 2.499 31 S HA 0.168 4.638 4.470 -0.000 0.000 0.279 31 S C 0.995 175.671 174.600 0.126 0.000 1.219 31 S CA -0.753 57.516 58.200 0.116 0.000 1.062 31 S CB 0.611 63.870 63.200 0.098 0.000 0.978 31 S HN 0.197 nan 8.310 nan 0.000 0.489 32 F N 4.815 124.768 119.950 0.006 0.000 2.065 32 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 32 F C 2.384 178.153 175.800 -0.051 0.000 1.112 32 F CA 1.869 59.825 58.000 -0.074 0.000 1.212 32 F CB -0.220 38.626 39.000 -0.257 0.000 0.975 32 F HN 0.698 nan 8.300 nan 0.000 0.476 33 R N 0.327 120.897 120.500 0.117 0.000 2.083 33 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 33 R C 2.193 178.459 176.300 -0.057 0.000 1.137 33 R CA 1.653 57.776 56.100 0.038 0.000 0.951 33 R CB -0.612 29.775 30.300 0.145 0.000 0.851 33 R HN 0.304 nan 8.270 nan 0.000 0.434 34 K N 0.621 121.016 120.400 -0.009 0.000 2.062 34 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 34 K C 2.222 178.812 176.600 -0.017 0.000 1.051 34 K CA 1.164 57.453 56.287 0.003 0.000 0.941 34 K CB -0.357 32.168 32.500 0.041 0.000 0.719 34 K HN 0.138 nan 8.250 nan 0.000 0.440 35 A N 2.024 124.827 122.820 -0.029 0.000 1.883 35 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 35 A C 2.316 179.853 177.584 -0.078 0.000 1.186 35 A CA 1.842 53.876 52.037 -0.005 0.000 0.624 35 A CB -0.584 18.421 19.000 0.008 0.000 0.822 35 A HN 0.283 nan 8.150 nan 0.000 0.444 36 R N -0.165 120.188 120.500 -0.245 0.000 2.094 36 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 36 R C 2.106 178.501 176.300 0.158 0.000 1.137 36 R CA 2.063 58.035 56.100 -0.212 0.000 0.943 36 R CB -0.405 29.680 30.300 -0.359 0.000 0.850 36 R HN 0.711 nan 8.270 nan 0.000 0.433 37 E N -0.905 119.395 120.200 0.167 0.000 2.171 37 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 37 E C 1.829 178.532 176.600 0.171 0.000 0.997 37 E CA 1.904 58.423 56.400 0.198 0.000 0.810 37 E CB -0.039 29.673 29.700 0.020 0.000 0.738 37 E HN 0.492 nan 8.360 nan 0.000 0.467 38 T N 1.354 115.936 114.554 0.046 0.000 2.770 38 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 38 T C 2.032 176.711 174.700 -0.036 0.000 1.039 38 T CA 0.617 62.677 62.100 -0.067 0.000 1.142 38 T CB -0.190 68.522 68.868 -0.259 0.000 0.868 38 T HN 0.075 nan 8.240 nan 0.000 0.435 39 L N -0.104 121.112 121.223 -0.013 0.000 2.012 39 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 39 L C 2.340 179.177 176.870 -0.055 0.000 1.073 39 L CA 1.502 56.325 54.840 -0.028 0.000 0.748 39 L CB -0.866 41.122 42.059 -0.119 0.000 0.891 39 L HN 0.173 nan 8.230 nan 0.000 0.431 40 F N 0.276 120.198 119.950 -0.046 0.000 2.032 40 F HA -0.378 4.149 4.527 0.000 0.000 0.297 40 F C 2.713 178.472 175.800 -0.068 0.000 1.125 40 F CA 1.748 59.713 58.000 -0.058 0.000 1.202 40 F CB -1.012 37.944 39.000 -0.073 0.000 0.958 40 F HN 0.063 nan 8.300 nan 0.000 0.491 41 A N -0.017 122.880 122.820 0.129 0.000 1.873 41 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 41 A C 2.375 179.964 177.584 0.007 0.000 1.193 41 A CA 2.475 54.490 52.037 -0.037 0.000 0.629 41 A CB -1.530 17.474 19.000 0.007 0.000 0.826 41 A HN 0.403 nan 8.150 nan 0.000 0.447 42 A N -0.743 122.174 122.820 0.160 0.000 1.902 42 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 42 A C 2.468 180.180 177.584 0.213 0.000 1.181 42 A CA 2.029 54.233 52.037 0.278 0.000 0.623 42 A CB -1.504 17.618 19.000 0.204 0.000 0.818 42 A HN 0.837 nan 8.150 nan 0.000 0.443 43 G N 0.067 108.932 108.800 0.109 0.000 2.491 43 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 43 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 43 G C 1.475 176.439 174.900 0.106 0.000 1.180 43 G CA 1.095 46.243 45.100 0.080 0.000 0.774 43 G HN 0.665 nan 8.290 nan 0.000 0.562 44 N N -0.509 118.218 118.700 0.044 0.000 2.166 44 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 44 N C 1.994 177.546 175.510 0.070 0.000 1.019 44 N CA 1.051 54.112 53.050 0.019 0.000 0.856 44 N CB -0.220 38.210 38.487 -0.096 0.000 0.993 44 N HN 0.492 nan 8.380 nan 0.000 0.426 45 Y N 1.681 122.050 120.300 0.115 0.000 2.070 45 Y HA -0.256 4.294 4.550 -0.000 0.000 0.279 45 Y C 2.762 178.803 175.900 0.234 0.000 1.134 45 Y CA 1.126 59.322 58.100 0.159 0.000 1.113 45 Y CB -0.352 38.256 38.460 0.247 0.000 0.981 45 Y HN 0.052 nan 8.280 nan 0.000 0.487 46 A N 0.017 123.089 122.820 0.420 0.000 1.859 46 A HA -0.367 3.953 4.320 -0.000 0.000 0.218 46 A C 2.032 179.753 177.584 0.228 0.000 1.209 46 A CA 2.212 54.433 52.037 0.306 0.000 0.639 46 A CB -1.766 17.365 19.000 0.218 0.000 0.835 46 A HN 0.694 nan 8.150 nan 0.000 0.450 47 Y N 0.587 120.937 120.300 0.084 0.000 2.241 47 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 47 Y C 2.428 178.328 175.900 0.001 0.000 1.166 47 Y CA 1.502 59.622 58.100 0.035 0.000 1.203 47 Y CB -0.353 38.114 38.460 0.013 0.000 0.977 47 Y HN 0.308 nan 8.280 nan 0.000 0.529 48 A N -0.950 121.818 122.820 -0.086 0.000 2.021 48 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 48 A C 1.793 179.195 177.584 -0.303 0.000 1.163 48 A CA 1.187 53.063 52.037 -0.268 0.000 0.676 48 A CB -0.751 18.120 19.000 -0.215 0.000 0.818 48 A HN 0.645 nan 8.150 nan 0.000 0.453 49 H N -0.285 118.785 119.070 -0.000 0.000 2.512 49 H HA 0.073 4.629 4.556 -0.000 0.000 0.279 49 H C 2.141 177.445 175.328 -0.040 0.000 0.999 49 H CA 1.000 57.047 56.048 -0.001 0.000 1.283 49 H CB -0.024 29.760 29.762 0.036 0.000 1.421 49 H HN 0.485 nan 8.280 nan 0.000 0.554 50 R N 0.943 121.452 120.500 0.015 0.000 2.080 50 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 50 R C 2.201 178.449 176.300 -0.087 0.000 1.137 50 R CA 1.022 57.099 56.100 -0.038 0.000 0.943 50 R CB 0.081 30.338 30.300 -0.072 0.000 0.846 50 R HN 0.064 nan 8.270 nan 0.000 0.431 51 K N 0.362 120.655 120.400 -0.179 0.000 2.211 51 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 51 K C 1.986 178.534 176.600 -0.086 0.000 1.047 51 K CA 1.023 57.213 56.287 -0.162 0.000 0.935 51 K CB -0.125 32.232 32.500 -0.239 0.000 0.728 51 K HN 0.114 nan 8.250 nan 0.000 0.452 52 R N 0.706 121.175 120.500 -0.050 0.000 2.062 52 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 52 R C 2.278 178.592 176.300 0.023 0.000 1.125 52 R CA 0.856 56.959 56.100 0.004 0.000 0.966 52 R CB -0.492 29.857 30.300 0.081 0.000 0.861 52 R HN 0.177 nan 8.270 nan 0.000 0.433 53 R N 1.156 121.681 120.500 0.041 0.000 2.165 53 R HA -0.248 4.092 4.340 -0.000 0.000 0.254 53 R C 1.862 178.180 176.300 0.031 0.000 1.153 53 R CA 2.273 58.412 56.100 0.065 0.000 0.971 53 R CB -0.013 30.288 30.300 0.002 0.000 0.878 53 R HN 0.006 nan 8.270 nan 0.000 0.449 54 K N 0.049 120.425 120.400 -0.039 0.000 1.977 54 K HA -0.171 4.149 4.320 -0.000 0.000 0.218 54 K C 2.046 178.604 176.600 -0.070 0.000 1.051 54 K CA 2.293 58.539 56.287 -0.067 0.000 0.953 54 K CB -0.344 32.125 32.500 -0.051 0.000 0.727 54 K HN 0.223 nan 8.250 nan 0.000 0.445 55 R N 0.873 121.343 120.500 -0.051 0.000 2.119 55 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 55 R C 1.852 178.094 176.300 -0.096 0.000 1.146 55 R CA 1.769 57.829 56.100 -0.067 0.000 0.962 55 R CB -0.675 29.598 30.300 -0.045 0.000 0.863 55 R HN 0.357 nan 8.270 nan 0.000 0.442 56 D N 0.225 120.596 120.400 -0.047 0.000 2.084 56 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 56 D C 1.828 177.977 176.300 -0.253 0.000 0.990 56 D CA 1.330 55.274 54.000 -0.095 0.000 0.826 56 D CB -0.347 40.447 40.800 -0.010 0.000 0.971 56 D HN 0.139 nan 8.370 nan 0.000 0.453 57 F N 1.230 120.889 119.950 -0.485 0.000 2.206 57 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 57 F C 2.483 177.479 175.800 -1.340 0.000 1.090 57 F CA 0.475 57.890 58.000 -0.975 0.000 1.323 57 F CB -0.449 37.927 39.000 -1.040 0.000 1.028 57 F HN -0.188 nan 8.300 nan 0.000 0.492 58 R N 0.129 120.231 120.500 -0.663 0.000 2.133 58 R HA -0.247 4.093 4.340 -0.000 0.000 0.245 58 R C 2.338 178.470 176.300 -0.280 0.000 1.137 58 R CA 2.114 57.989 56.100 -0.375 0.000 0.947 58 R CB -0.446 29.761 30.300 -0.154 0.000 0.865 58 R HN 0.284 nan 8.270 nan 0.000 0.437 59 R N 0.292 120.625 120.500 -0.277 0.000 2.057 59 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 59 R C 2.499 178.673 176.300 -0.210 0.000 1.136 59 R CA 0.926 56.903 56.100 -0.206 0.000 0.952 59 R CB -0.522 29.673 30.300 -0.175 0.000 0.848 59 R HN 0.237 nan 8.270 nan 0.000 0.430 60 L N 0.345 121.367 121.223 -0.336 0.000 2.021 60 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 60 L C 2.032 178.891 176.870 -0.019 0.000 1.074 60 L CA 1.563 56.243 54.840 -0.266 0.000 0.760 60 L CB -0.291 41.480 42.059 -0.481 0.000 0.889 60 L HN 0.369 nan 8.230 nan 0.000 0.433 61 W N -0.395 120.902 121.300 -0.006 0.000 2.381 61 W HA -0.175 4.485 4.660 0.000 0.000 0.301 61 W C 2.413 178.956 176.519 0.041 0.000 1.205 61 W CA 0.172 57.542 57.345 0.042 0.000 1.285 61 W CB -0.965 28.552 29.460 0.095 0.000 1.133 61 W HN 0.139 nan 8.180 nan 0.000 0.521 62 I N 0.471 121.147 120.570 0.177 0.000 2.335 62 I HA -0.235 3.936 4.170 -0.000 0.000 0.251 62 I C 2.107 178.224 176.117 -0.000 0.000 1.129 62 I CA 1.201 62.494 61.300 -0.012 0.000 1.402 62 I CB -1.735 36.095 38.000 -0.285 0.000 1.069 62 I HN -0.139 nan 8.210 nan 0.000 0.424 63 V N 1.186 121.104 119.914 0.007 0.000 2.307 63 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 63 V C 2.676 178.808 176.094 0.063 0.000 1.045 63 V CA 1.373 63.681 62.300 0.012 0.000 1.024 63 V CB -0.871 30.941 31.823 -0.018 0.000 0.651 63 V HN 0.314 nan 8.190 nan 0.000 0.449 64 R N 0.346 120.897 120.500 0.085 0.000 2.096 64 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 64 R C 2.236 178.589 176.300 0.089 0.000 1.139 64 R CA 1.861 58.003 56.100 0.070 0.000 0.952 64 R CB -0.954 29.398 30.300 0.087 0.000 0.854 64 R HN 0.464 nan 8.270 nan 0.000 0.436 65 I N 1.569 122.257 120.570 0.198 0.000 2.058 65 I HA -0.312 3.858 4.170 -0.000 0.000 0.235 65 I C 2.295 178.636 176.117 0.372 0.000 1.053 65 I CA 1.519 63.024 61.300 0.341 0.000 1.313 65 I CB -0.589 37.750 38.000 0.565 0.000 1.039 65 I HN 0.145 nan 8.210 nan 0.000 0.396 66 N N 1.141 120.074 118.700 0.389 0.000 2.334 66 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 66 N C 1.496 177.120 175.510 0.190 0.000 1.016 66 N CA 1.544 54.789 53.050 0.324 0.000 0.879 66 N CB -0.046 38.584 38.487 0.239 0.000 0.965 66 N HN 0.430 nan 8.380 nan 0.000 0.438 67 A N 0.269 123.166 122.820 0.130 0.000 1.826 67 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 67 A C 2.325 179.939 177.584 0.048 0.000 1.212 67 A CA 1.861 53.936 52.037 0.063 0.000 0.605 67 A CB -1.286 17.729 19.000 0.025 0.000 0.861 67 A HN 0.342 nan 8.150 nan 0.000 0.447 68 A N -1.369 121.452 122.820 0.003 0.000 2.014 68 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 68 A C 2.285 179.981 177.584 0.187 0.000 1.163 68 A CA 1.515 53.528 52.037 -0.041 0.000 0.652 68 A CB -1.296 17.511 19.000 -0.323 0.000 0.808 68 A HN 0.876 nan 8.150 nan 0.000 0.449 69 C N -0.623 118.853 119.300 0.295 0.000 2.432 69 C HA 0.042 4.502 4.460 -0.000 0.000 0.282 69 C C 2.651 177.751 174.990 0.183 0.000 1.388 69 C CA 1.221 60.436 59.018 0.329 0.000 1.777 69 C CB -1.374 26.589 27.740 0.371 0.000 1.882 69 C HN 0.649 nan 8.230 nan 0.000 0.520 70 R N -0.021 120.569 120.500 0.149 0.000 2.119 70 R HA -0.014 4.325 4.340 -0.000 0.000 0.222 70 R C 2.420 178.752 176.300 0.053 0.000 1.088 70 R CA 1.131 57.289 56.100 0.096 0.000 0.984 70 R CB -0.259 30.089 30.300 0.081 0.000 0.884 70 R HN 0.646 nan 8.270 nan 0.000 0.447 71 Q N -1.008 118.804 119.800 0.020 0.000 2.170 71 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 71 Q C 1.560 177.479 176.000 -0.134 0.000 0.976 71 Q CA 1.270 57.024 55.803 -0.081 0.000 0.858 71 Q CB 0.045 28.688 28.738 -0.158 0.000 0.907 71 Q HN 0.544 nan 8.270 nan 0.000 0.433 72 H N -1.754 117.328 119.070 0.019 0.000 2.448 72 H HA 0.115 4.671 4.556 -0.000 0.000 0.292 72 H C 0.959 176.273 175.328 -0.024 0.000 1.035 72 H CA 1.389 57.428 56.048 -0.015 0.000 1.349 72 H CB 0.815 30.541 29.762 -0.060 0.000 1.425 72 H HN 0.393 nan 8.280 nan 0.000 0.539 73 G N 0.459 109.315 108.800 0.094 0.000 2.325 73 G HA2 0.012 3.972 3.960 -0.000 0.000 0.214 73 G HA3 0.012 3.972 3.960 -0.000 0.000 0.214 73 G C -0.436 174.494 174.900 0.050 0.000 1.087 73 G CA 0.031 45.164 45.100 0.055 0.000 0.811 73 G HN 0.371 nan 8.290 nan 0.000 0.486 74 L N -3.043 118.218 121.223 0.062 0.000 2.653 74 L HA 0.646 4.986 4.340 -0.000 0.000 0.257 74 L C -0.338 176.606 176.870 0.124 0.000 0.969 74 L CA -1.589 53.297 54.840 0.077 0.000 0.869 74 L CB 0.962 43.057 42.059 0.061 0.000 1.439 74 L HN 0.062 nan 8.230 nan 0.000 0.414 75 N N 0.681 119.462 118.700 0.136 0.000 2.453 75 N HA -0.009 4.731 4.740 -0.000 0.000 0.253 75 N C 0.244 175.911 175.510 0.262 0.000 1.252 75 N CA -0.243 52.915 53.050 0.181 0.000 0.917 75 N CB 1.071 39.648 38.487 0.150 0.000 1.117 75 N HN 0.869 nan 8.380 nan 0.000 0.442 76 Y N 2.330 122.743 120.300 0.189 0.000 2.151 76 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 76 Y C 2.618 178.628 175.900 0.184 0.000 1.166 76 Y CA 2.339 60.581 58.100 0.236 0.000 1.163 76 Y CB -0.247 38.318 38.460 0.175 0.000 0.974 76 Y HN 0.725 nan 8.280 nan 0.000 0.511 77 S N -1.247 114.625 115.700 0.285 0.000 2.351 77 S HA -0.260 4.210 4.470 -0.000 0.000 0.220 77 S C 2.007 176.649 174.600 0.070 0.000 1.035 77 S CA 1.938 60.233 58.200 0.157 0.000 1.031 77 S CB -1.382 61.909 63.200 0.151 0.000 0.928 77 S HN 0.537 nan 8.310 nan 0.000 0.433 78 T N 1.901 116.523 114.554 0.114 0.000 2.684 78 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 78 T C 1.367 176.166 174.700 0.166 0.000 1.036 78 T CA 1.565 63.746 62.100 0.136 0.000 1.148 78 T CB -0.671 68.272 68.868 0.125 0.000 0.863 78 T HN 0.437 nan 8.240 nan 0.000 0.436 79 F N 1.725 121.645 119.950 -0.049 0.000 2.095 79 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 79 F C 1.860 177.565 175.800 -0.158 0.000 1.104 79 F CA 0.529 58.466 58.000 -0.105 0.000 1.232 79 F CB -0.925 38.015 39.000 -0.100 0.000 0.987 79 F HN 0.047 nan 8.300 nan 0.000 0.475 80 I N 0.517 120.842 120.570 -0.409 0.000 2.127 80 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 80 I C 2.538 178.538 176.117 -0.196 0.000 1.075 80 I CA 1.922 62.920 61.300 -0.503 0.000 1.334 80 I CB -1.406 36.303 38.000 -0.485 0.000 1.040 80 I HN 0.230 nan 8.210 nan 0.000 0.405 81 H N 0.621 119.599 119.070 -0.153 0.000 2.431 81 H HA -0.158 4.398 4.556 0.000 0.000 0.297 81 H C 2.155 177.443 175.328 -0.067 0.000 1.115 81 H CA 1.562 57.563 56.048 -0.078 0.000 1.277 81 H CB -0.714 29.029 29.762 -0.032 0.000 1.372 81 H HN 0.331 nan 8.280 nan 0.000 0.516 82 G N 0.140 108.889 108.800 -0.084 0.000 2.604 82 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 82 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 82 G C 1.464 176.276 174.900 -0.147 0.000 1.265 82 G CA 1.366 46.401 45.100 -0.109 0.000 0.804 82 G HN 0.412 nan 8.290 nan 0.000 0.579 83 L N 0.234 121.358 121.223 -0.164 0.000 2.201 83 L HA 0.175 4.515 4.340 -0.000 0.000 0.212 83 L C 2.402 179.188 176.870 -0.141 0.000 1.105 83 L CA 1.346 56.091 54.840 -0.158 0.000 0.775 83 L CB -0.522 41.400 42.059 -0.227 0.000 0.913 83 L HN 0.049 nan 8.230 nan 0.000 0.440 84 K N 0.282 120.594 120.400 -0.146 0.000 2.155 84 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 84 K C 2.169 178.712 176.600 -0.095 0.000 1.052 84 K CA 1.037 57.267 56.287 -0.095 0.000 0.948 84 K CB -0.053 32.415 32.500 -0.053 0.000 0.728 84 K HN 0.057 nan 8.250 nan 0.000 0.448 85 K N -0.171 120.133 120.400 -0.159 0.000 2.166 85 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 85 K C 1.120 177.645 176.600 -0.124 0.000 1.052 85 K CA 1.007 57.191 56.287 -0.171 0.000 0.969 85 K CB 0.065 32.364 32.500 -0.335 0.000 0.761 85 K HN 0.060 nan 8.250 nan 0.000 0.459 86 A N 0.385 123.131 122.820 -0.123 0.000 2.265 86 A HA 0.253 4.573 4.320 -0.000 0.000 0.213 86 A C 1.229 178.772 177.584 -0.068 0.000 1.255 86 A CA 1.064 53.048 52.037 -0.088 0.000 0.862 86 A CB -0.805 18.147 19.000 -0.080 0.000 0.852 86 A HN 0.530 nan 8.150 nan 0.000 0.484 87 G N 0.284 109.044 108.800 -0.066 0.000 2.396 87 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 87 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 87 G C 0.490 175.361 174.900 -0.048 0.000 1.069 87 G CA 0.228 45.298 45.100 -0.050 0.000 0.633 87 G HN 1.153 nan 8.290 nan 0.000 0.517 88 I N 1.317 121.854 120.570 -0.056 0.000 2.577 88 I HA 0.321 4.491 4.170 -0.000 0.000 0.299 88 I C 1.352 177.433 176.117 -0.060 0.000 1.157 88 I CA 0.891 62.159 61.300 -0.053 0.000 1.418 88 I CB 0.107 38.075 38.000 -0.054 0.000 1.467 88 I HN 0.513 nan 8.210 nan 0.000 0.624 89 E N 4.366 124.540 120.200 -0.044 0.000 2.463 89 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 89 E C 0.792 177.373 176.600 -0.032 0.000 1.083 89 E CA -0.289 56.089 56.400 -0.038 0.000 0.872 89 E CB 0.426 30.111 29.700 -0.025 0.000 0.966 89 E HN 0.626 nan 8.360 nan 0.000 0.491 90 V N 1.704 121.597 119.914 -0.034 0.000 4.045 90 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 90 V C 0.408 176.485 176.094 -0.028 0.000 0.889 90 V CA 1.160 63.445 62.300 -0.026 0.000 0.887 90 V CB 0.138 31.948 31.823 -0.022 0.000 1.193 90 V HN 0.679 nan 8.190 nan 0.000 0.406 91 D N 0.369 120.758 120.400 -0.019 0.000 3.126 91 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 91 D C 0.118 176.406 176.300 -0.020 0.000 1.254 91 D CA 1.138 55.131 54.000 -0.012 0.000 0.785 91 D CB -0.534 40.275 40.800 0.015 0.000 0.861 91 D HN 0.759 nan 8.370 nan 0.000 0.392 92 R N 1.460 121.944 120.500 -0.026 0.000 2.522 92 R HA 0.209 4.549 4.340 -0.000 0.000 0.284 92 R C 1.405 177.695 176.300 -0.017 0.000 1.032 92 R CA -0.218 55.880 56.100 -0.002 0.000 1.049 92 R CB 0.489 30.783 30.300 -0.010 0.000 0.956 92 R HN -0.007 nan 8.270 nan 0.000 0.422 93 K N 2.270 122.731 120.400 0.103 0.000 2.148 93 K HA -0.357 3.963 4.320 -0.000 0.000 0.213 93 K C 1.540 178.114 176.600 -0.044 0.000 1.050 93 K CA 2.356 58.757 56.287 0.190 0.000 0.932 93 K CB -0.460 32.308 32.500 0.446 0.000 0.717 93 K HN 0.771 nan 8.250 nan 0.000 0.462 94 N N 0.730 119.108 118.700 -0.538 0.000 2.021 94 N HA -0.181 4.559 4.740 -0.000 0.000 0.198 94 N C 1.271 176.378 175.510 -0.672 0.000 1.041 94 N CA 1.640 53.779 53.050 -1.518 0.000 0.862 94 N CB -0.315 37.123 38.487 -1.748 0.000 1.048 94 N HN 0.204 nan 8.380 nan 0.000 0.427 95 L N 0.090 121.095 121.223 -0.363 0.000 2.633 95 L HA 0.064 4.404 4.340 -0.000 0.000 0.235 95 L C 1.542 178.377 176.870 -0.059 0.000 1.163 95 L CA 0.376 55.108 54.840 -0.180 0.000 0.859 95 L CB -0.362 41.630 42.059 -0.112 0.000 0.973 95 L HN 0.189 nan 8.230 nan 0.000 0.451 96 A N 0.094 122.903 122.820 -0.018 0.000 2.261 96 A HA -0.123 4.197 4.320 -0.000 0.000 0.208 96 A C 1.814 179.424 177.584 0.043 0.000 1.223 96 A CA 0.736 52.858 52.037 0.141 0.000 0.833 96 A CB -0.500 18.666 19.000 0.278 0.000 0.830 96 A HN 0.555 nan 8.150 nan 0.000 0.483 97 D N 0.496 120.860 120.400 -0.059 0.000 2.309 97 D HA -0.196 4.444 4.640 -0.000 0.000 0.212 97 D C 1.409 177.680 176.300 -0.048 0.000 0.968 97 D CA 0.660 54.618 54.000 -0.070 0.000 0.882 97 D CB -0.495 40.247 40.800 -0.097 0.000 0.918 97 D HN 0.520 nan 8.370 nan 0.000 0.503 98 L N 0.388 121.615 121.223 0.007 0.000 2.270 98 L HA -0.185 4.155 4.340 -0.000 0.000 0.217 98 L C 2.769 179.626 176.870 -0.021 0.000 1.107 98 L CA 1.076 55.946 54.840 0.050 0.000 0.772 98 L CB -0.581 41.579 42.059 0.170 0.000 0.902 98 L HN 0.082 nan 8.230 nan 0.000 0.439 99 A N -0.478 122.204 122.820 -0.230 0.000 2.076 99 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 99 A C 2.171 179.622 177.584 -0.222 0.000 1.160 99 A CA 1.789 53.513 52.037 -0.523 0.000 0.653 99 A CB -0.393 18.127 19.000 -0.799 0.000 0.801 99 A HN 0.273 nan 8.150 nan 0.000 0.455 100 V N -0.489 119.353 119.914 -0.119 0.000 2.490 100 V HA 0.047 4.167 4.120 -0.000 0.000 0.238 100 V C 0.958 177.033 176.094 -0.031 0.000 1.056 100 V CA 0.801 63.062 62.300 -0.066 0.000 1.075 100 V CB -0.577 31.219 31.823 -0.045 0.000 0.746 100 V HN 0.500 nan 8.190 nan 0.000 0.479 101 R N 1.207 121.696 120.500 -0.017 0.000 2.428 101 R HA 0.478 4.818 4.340 -0.000 0.000 0.294 101 R C -0.492 175.819 176.300 0.018 0.000 1.000 101 R CA -0.421 55.680 56.100 0.001 0.000 0.960 101 R CB 0.493 30.795 30.300 0.003 0.000 1.076 101 R HN 0.267 nan 8.270 nan 0.000 0.475 102 E N 0.304 120.522 120.200 0.030 0.000 2.264 102 E HA -0.115 4.235 4.350 -0.000 0.000 0.223 102 E C -1.939 174.716 176.600 0.091 0.000 1.220 102 E CA 0.283 56.715 56.400 0.052 0.000 0.692 102 E CB -1.451 28.279 29.700 0.051 0.000 1.203 102 E HN 0.614 nan 8.360 nan 0.000 0.384 103 P HA -0.240 nan 4.420 nan 0.000 0.217 103 P C 1.310 178.738 177.300 0.213 0.000 1.150 103 P CA 1.647 64.839 63.100 0.153 0.000 0.832 103 P CB 0.254 32.012 31.700 0.097 0.000 0.787 104 Q N 0.334 120.212 119.800 0.131 0.000 2.061 104 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 104 Q C 2.276 178.324 176.000 0.080 0.000 0.984 104 Q CA 1.469 57.332 55.803 0.100 0.000 0.846 104 Q CB -2.196 26.578 28.738 0.061 0.000 0.902 104 Q HN 0.072 nan 8.270 nan 0.000 0.421 105 V N 0.557 120.523 119.914 0.087 0.000 2.332 105 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 105 V C 2.002 178.148 176.094 0.087 0.000 1.055 105 V CA 1.924 64.266 62.300 0.070 0.000 1.038 105 V CB -0.720 31.148 31.823 0.076 0.000 0.651 105 V HN 0.320 nan 8.190 nan 0.000 0.450 106 F N 1.476 121.429 119.950 0.005 0.000 2.069 106 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 106 F C 2.328 178.056 175.800 -0.119 0.000 1.113 106 F CA 1.610 59.606 58.000 -0.006 0.000 1.214 106 F CB -0.695 38.328 39.000 0.038 0.000 0.978 106 F HN 0.080 nan 8.300 nan 0.000 0.474 107 A N 0.051 122.832 122.820 -0.064 0.000 1.940 107 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 107 A C 2.188 179.565 177.584 -0.345 0.000 1.176 107 A CA 1.827 53.632 52.037 -0.387 0.000 0.631 107 A CB -0.845 18.127 19.000 -0.048 0.000 0.814 107 A HN 0.508 nan 8.150 nan 0.000 0.446 108 E N -0.194 119.901 120.200 -0.176 0.000 2.070 108 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 108 E C 1.903 178.392 176.600 -0.185 0.000 1.004 108 E CA 1.410 57.728 56.400 -0.137 0.000 0.805 108 E CB -0.350 29.309 29.700 -0.068 0.000 0.744 108 E HN 0.686 nan 8.360 nan 0.000 0.451 109 L N 0.409 121.492 121.223 -0.234 0.000 2.376 109 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 109 L C 2.324 179.011 176.870 -0.304 0.000 1.133 109 L CA 0.206 54.922 54.840 -0.206 0.000 0.816 109 L CB -0.050 41.920 42.059 -0.148 0.000 0.933 109 L HN -0.041 nan 8.230 nan 0.000 0.449 110 V N -1.033 118.538 119.914 -0.573 0.000 2.407 110 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 110 V C 2.365 178.251 176.094 -0.347 0.000 1.041 110 V CA 1.241 63.143 62.300 -0.662 0.000 1.040 110 V CB -0.308 30.952 31.823 -0.939 0.000 0.671 110 V HN 0.367 nan 8.190 nan 0.000 0.455 111 E N -0.046 119.990 120.200 -0.273 0.000 2.076 111 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 111 E C 2.385 178.920 176.600 -0.109 0.000 0.979 111 E CA 0.460 56.765 56.400 -0.158 0.000 0.807 111 E CB -0.376 29.248 29.700 -0.126 0.000 0.761 111 E HN 0.297 nan 8.360 nan 0.000 0.454 112 R N 0.845 121.281 120.500 -0.106 0.000 2.103 112 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 112 R C 2.108 178.375 176.300 -0.055 0.000 1.142 112 R CA 1.445 57.503 56.100 -0.071 0.000 0.960 112 R CB -0.732 29.529 30.300 -0.065 0.000 0.858 112 R HN 0.199 nan 8.270 nan 0.000 0.439 113 A N 1.009 123.805 122.820 -0.040 0.000 1.840 113 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 113 A C 2.128 179.703 177.584 -0.015 0.000 1.198 113 A CA 1.441 53.484 52.037 0.011 0.000 0.608 113 A CB -0.380 18.728 19.000 0.181 0.000 0.839 113 A HN 0.247 nan 8.150 nan 0.000 0.443 114 K N -0.146 120.232 120.400 -0.037 0.000 2.059 114 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 114 K C 2.294 178.877 176.600 -0.029 0.000 1.050 114 K CA 1.353 57.622 56.287 -0.030 0.000 0.927 114 K CB -0.421 32.049 32.500 -0.049 0.000 0.714 114 K HN 0.474 nan 8.250 nan 0.000 0.447 115 A N 1.537 124.332 122.820 -0.041 0.000 1.824 115 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 115 A C 2.382 179.943 177.584 -0.039 0.000 1.209 115 A CA 2.003 54.018 52.037 -0.037 0.000 0.614 115 A CB -1.120 17.856 19.000 -0.041 0.000 0.852 115 A HN 0.353 nan 8.150 nan 0.000 0.447 116 A N -1.475 121.315 122.820 -0.050 0.000 2.186 116 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 116 A C 2.084 179.618 177.584 -0.085 0.000 1.159 116 A CA 1.658 53.658 52.037 -0.062 0.000 0.680 116 A CB -0.520 18.439 19.000 -0.068 0.000 0.787 116 A HN 0.642 nan 8.150 nan 0.000 0.467 117 Q N -0.489 119.262 119.800 -0.082 0.000 2.119 117 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 117 Q C 0.884 176.857 176.000 -0.047 0.000 0.972 117 Q CA 1.409 57.149 55.803 -0.106 0.000 0.847 117 Q CB -0.028 28.684 28.738 -0.045 0.000 0.903 117 Q HN 0.622 nan 8.270 nan 0.000 0.433 118 G N 0.000 108.789 108.800 -0.019 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.101 45.100 0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925