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 3pyo_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS XRKARETLFA 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 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.918 122.419 120.500 0.002 0.000 2.590 3 R HA 0.663 5.003 4.340 -0.000 0.000 0.274 3 R C -0.465 175.837 176.300 0.002 0.000 1.061 3 R CA 0.001 56.102 56.100 0.002 0.000 1.081 3 R CB 0.510 30.811 30.300 0.002 0.000 0.984 3 R HN 0.459 nan 8.270 nan 0.000 0.448 4 A N 5.621 128.442 122.820 0.003 0.000 2.664 4 A HA 0.267 4.587 4.320 -0.000 0.000 0.338 4 A C -0.515 177.071 177.584 0.004 0.000 1.280 4 A CA -0.829 51.209 52.037 0.003 0.000 0.809 4 A CB 0.386 19.387 19.000 0.002 0.000 1.114 4 A HN 0.742 nan 8.150 nan 0.000 0.479 5 K N 0.466 120.868 120.400 0.004 0.000 2.457 5 K HA 0.016 4.336 4.320 -0.000 0.000 0.269 5 K C 1.091 177.695 176.600 0.007 0.000 0.969 5 K CA 0.565 56.855 56.287 0.006 0.000 0.921 5 K CB 0.391 32.894 32.500 0.006 0.000 0.940 5 K HN 0.615 nan 8.250 nan 0.000 0.517 6 T N 0.768 115.327 114.554 0.009 0.000 2.759 6 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 6 T C 1.177 175.884 174.700 0.011 0.000 1.042 6 T CA 1.220 63.327 62.100 0.011 0.000 1.140 6 T CB -0.373 68.505 68.868 0.017 0.000 0.864 6 T HN 0.904 nan 8.240 nan 0.000 0.455 7 G N 0.629 109.435 108.800 0.011 0.000 2.574 7 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.282 7 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.282 7 G C 0.984 175.892 174.900 0.013 0.000 1.257 7 G CA 0.152 45.258 45.100 0.010 0.000 0.956 7 G HN 0.354 nan 8.290 nan 0.000 0.560 8 V N 0.618 120.538 119.914 0.011 0.000 2.515 8 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 8 V C 3.075 179.178 176.094 0.014 0.000 1.058 8 V CA 2.156 64.464 62.300 0.013 0.000 1.064 8 V CB -0.826 31.002 31.823 0.008 0.000 0.675 8 V HN 0.735 nan 8.190 nan 0.000 0.461 9 V N 0.476 120.395 119.914 0.008 0.000 2.236 9 V HA -0.428 3.692 4.120 -0.000 0.000 0.255 9 V C 2.590 178.684 176.094 -0.001 0.000 1.068 9 V CA 2.925 65.226 62.300 0.001 0.000 1.044 9 V CB -0.869 30.952 31.823 -0.003 0.000 0.653 9 V HN 0.530 nan 8.190 nan 0.000 0.448 10 R N -0.292 120.215 120.500 0.011 0.000 2.081 10 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 10 R C 2.573 178.917 176.300 0.073 0.000 1.131 10 R CA 1.907 58.017 56.100 0.016 0.000 0.960 10 R CB -0.285 30.050 30.300 0.057 0.000 0.856 10 R HN 0.521 nan 8.270 nan 0.000 0.436 11 R N 0.448 121.000 120.500 0.087 0.000 2.091 11 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 11 R C 2.249 178.596 176.300 0.079 0.000 1.136 11 R CA 1.690 57.852 56.100 0.104 0.000 0.959 11 R CB -0.091 30.243 30.300 0.057 0.000 0.856 11 R HN 0.214 nan 8.270 nan 0.000 0.437 12 R N 0.317 120.839 120.500 0.037 0.000 2.073 12 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 12 R C 2.395 178.699 176.300 0.007 0.000 1.134 12 R CA 1.752 57.864 56.100 0.019 0.000 0.952 12 R CB -0.179 30.124 30.300 0.006 0.000 0.850 12 R HN 0.206 nan 8.270 nan 0.000 0.433 13 K N -0.593 119.792 120.400 -0.025 0.000 2.103 13 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 13 K C 1.881 178.428 176.600 -0.088 0.000 1.048 13 K CA 1.615 57.854 56.287 -0.079 0.000 0.930 13 K CB -0.144 32.269 32.500 -0.145 0.000 0.716 13 K HN 0.386 nan 8.250 nan 0.000 0.444 14 H N 0.457 119.521 119.070 -0.009 0.000 2.268 14 H HA -0.083 4.473 4.556 -0.000 0.000 0.304 14 H C 2.162 177.479 175.328 -0.018 0.000 1.064 14 H CA 1.904 57.945 56.048 -0.013 0.000 1.316 14 H CB 0.154 29.911 29.762 -0.008 0.000 1.386 14 H HN 0.138 nan 8.280 nan 0.000 0.496 15 K N 1.344 121.819 120.400 0.126 0.000 2.211 15 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 15 K C 2.041 178.656 176.600 0.025 0.000 1.047 15 K CA 1.745 58.064 56.287 0.054 0.000 0.935 15 K CB -0.027 32.492 32.500 0.032 0.000 0.728 15 K HN 0.187 nan 8.250 nan 0.000 0.452 16 K N 1.383 121.794 120.400 0.018 0.000 2.032 16 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 16 K C 2.053 178.647 176.600 -0.010 0.000 1.048 16 K CA 1.679 57.965 56.287 -0.003 0.000 0.927 16 K CB -0.116 32.377 32.500 -0.012 0.000 0.712 16 K HN 0.255 nan 8.250 nan 0.000 0.441 17 I N 0.880 121.445 120.570 -0.007 0.000 2.233 17 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 17 I C 2.432 178.542 176.117 -0.012 0.000 1.093 17 I CA 0.740 62.029 61.300 -0.019 0.000 1.380 17 I CB -0.074 37.911 38.000 -0.025 0.000 1.067 17 I HN 0.286 nan 8.210 nan 0.000 0.413 18 L N 0.939 122.170 121.223 0.013 0.000 2.187 18 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 18 L C 2.442 179.293 176.870 -0.033 0.000 1.100 18 L CA 1.533 56.375 54.840 0.002 0.000 0.765 18 L CB -0.255 41.814 42.059 0.017 0.000 0.904 18 L HN 0.137 nan 8.230 nan 0.000 0.437 19 K N -0.790 119.590 120.400 -0.032 0.000 2.025 19 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 19 K C 1.958 178.510 176.600 -0.079 0.000 1.049 19 K CA 1.024 57.281 56.287 -0.050 0.000 0.933 19 K CB -0.219 32.261 32.500 -0.034 0.000 0.714 19 K HN 0.169 nan 8.250 nan 0.000 0.438 20 L N 0.838 122.022 121.223 -0.066 0.000 2.043 20 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 20 L C 2.234 179.005 176.870 -0.164 0.000 1.075 20 L CA 1.815 56.608 54.840 -0.079 0.000 0.752 20 L CB -1.372 40.662 42.059 -0.042 0.000 0.891 20 L HN 0.188 nan 8.230 nan 0.000 0.432 21 A N -1.464 121.260 122.820 -0.159 0.000 2.259 21 A HA -0.026 4.294 4.320 -0.000 0.000 0.208 21 A C 1.027 178.280 177.584 -0.552 0.000 1.201 21 A CA 0.036 51.893 52.037 -0.300 0.000 0.824 21 A CB -0.302 18.729 19.000 0.051 0.000 0.838 21 A HN 0.082 nan 8.150 nan 0.000 0.485 22 K N -0.514 119.673 120.400 -0.356 0.000 2.382 22 K HA 0.329 4.649 4.320 -0.000 0.000 0.275 22 K C 1.227 177.612 176.600 -0.357 0.000 1.009 22 K CA 0.948 57.073 56.287 -0.271 0.000 0.970 22 K CB 0.577 32.986 32.500 -0.152 0.000 0.934 22 K HN 0.684 nan 8.250 nan 0.000 0.479 23 G N 1.663 110.340 108.800 -0.204 0.000 2.213 23 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 23 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 23 G C 0.370 175.293 174.900 0.038 0.000 0.991 23 G CA -0.076 44.960 45.100 -0.108 0.000 0.629 23 G HN 0.561 nan 8.290 nan 0.000 0.517 24 Y N -1.040 119.295 120.300 0.058 0.000 2.296 24 Y HA 0.435 4.985 4.550 -0.000 0.000 0.396 24 Y C 1.005 176.998 175.900 0.155 0.000 1.347 24 Y CA -0.599 57.566 58.100 0.109 0.000 1.875 24 Y CB 0.375 38.889 38.460 0.090 0.000 1.685 24 Y HN 0.223 nan 8.280 nan 0.000 0.642 25 W N 1.141 122.559 121.300 0.196 0.000 2.429 25 W HA 0.413 5.073 4.660 -0.000 0.000 0.314 25 W C 0.112 176.671 176.519 0.067 0.000 1.062 25 W CA -0.036 57.365 57.345 0.093 0.000 1.211 25 W CB 0.673 30.167 29.460 0.056 0.000 1.305 25 W HN 0.827 nan 8.180 nan 0.000 0.476 26 G N 4.232 112.824 108.800 -0.347 0.000 2.574 26 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.282 26 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.282 26 G C 0.853 175.752 174.900 -0.001 0.000 1.257 26 G CA 0.565 45.548 45.100 -0.195 0.000 0.956 26 G HN 0.700 nan 8.290 nan 0.000 0.560 27 L N 0.373 121.623 121.223 0.045 0.000 2.263 27 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 27 L C 3.000 179.916 176.870 0.076 0.000 1.111 27 L CA 1.806 56.673 54.840 0.045 0.000 0.773 27 L CB -0.431 41.657 42.059 0.048 0.000 0.906 27 L HN 0.607 nan 8.230 nan 0.000 0.439 28 R N 0.307 120.883 120.500 0.127 0.000 2.241 28 R HA -0.132 4.208 4.340 -0.000 0.000 0.224 28 R C 1.732 178.155 176.300 0.206 0.000 1.101 28 R CA 1.455 57.645 56.100 0.148 0.000 0.995 28 R CB 0.074 30.476 30.300 0.169 0.000 0.870 28 R HN 0.435 nan 8.270 nan 0.000 0.463 29 S N -1.363 114.438 115.700 0.168 0.000 2.749 29 S HA 0.243 4.713 4.470 -0.000 0.000 0.246 29 S C 0.236 174.860 174.600 0.039 0.000 1.023 29 S CA -0.712 57.566 58.200 0.130 0.000 1.012 29 S CB 0.748 64.012 63.200 0.107 0.000 0.942 29 S HN 0.069 nan 8.310 nan 0.000 0.531 30 K N 1.592 122.011 120.400 0.032 0.000 2.533 30 K HA 0.336 4.656 4.320 -0.000 0.000 0.202 30 K C -0.064 176.531 176.600 -0.009 0.000 1.096 30 K CA 0.184 56.470 56.287 -0.002 0.000 1.056 30 K CB 0.905 33.396 32.500 -0.015 0.000 0.890 30 K HN 0.532 nan 8.250 nan 0.000 0.552 34 K N 1.559 121.984 120.400 0.042 0.000 2.097 34 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 34 K C 1.994 178.616 176.600 0.037 0.000 1.049 34 K CA 1.617 57.930 56.287 0.044 0.000 0.933 34 K CB -0.109 32.422 32.500 0.050 0.000 0.717 34 K HN 0.334 nan 8.250 nan 0.000 0.442 35 A N 1.833 124.686 122.820 0.054 0.000 1.917 35 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 35 A C 2.255 179.828 177.584 -0.018 0.000 1.182 35 A CA 1.848 53.934 52.037 0.081 0.000 0.633 35 A CB -0.556 18.506 19.000 0.103 0.000 0.819 35 A HN 0.299 nan 8.150 nan 0.000 0.448 36 R N -0.081 120.372 120.500 -0.078 0.000 2.097 36 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 36 R C 2.124 178.180 176.300 -0.405 0.000 1.135 36 R CA 2.165 58.087 56.100 -0.297 0.000 0.934 36 R CB -0.425 29.754 30.300 -0.202 0.000 0.846 36 R HN 0.712 nan 8.270 nan 0.000 0.431 37 E N -0.832 119.327 120.200 -0.068 0.000 2.097 37 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 37 E C 1.929 178.538 176.600 0.015 0.000 1.000 37 E CA 2.025 58.506 56.400 0.135 0.000 0.804 37 E CB -0.182 29.586 29.700 0.113 0.000 0.740 37 E HN 0.463 nan 8.360 nan 0.000 0.454 38 T N 1.490 115.997 114.554 -0.078 0.000 2.788 38 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 38 T C 1.951 176.549 174.700 -0.171 0.000 1.044 38 T CA 0.783 62.781 62.100 -0.169 0.000 1.139 38 T CB -0.135 68.576 68.868 -0.261 0.000 0.867 38 T HN 0.095 nan 8.240 nan 0.000 0.454 39 L N -0.399 120.740 121.223 -0.140 0.000 2.093 39 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 39 L C 2.274 179.078 176.870 -0.110 0.000 1.085 39 L CA 1.221 55.995 54.840 -0.110 0.000 0.755 39 L CB -0.630 41.331 42.059 -0.163 0.000 0.904 39 L HN 0.258 nan 8.230 nan 0.000 0.435 40 F N 0.214 120.134 119.950 -0.049 0.000 2.095 40 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 40 F C 2.697 178.416 175.800 -0.134 0.000 1.104 40 F CA 0.969 58.927 58.000 -0.071 0.000 1.232 40 F CB -0.415 38.547 39.000 -0.064 0.000 0.987 40 F HN 0.065 nan 8.300 nan 0.000 0.475 41 A N 0.033 122.837 122.820 -0.027 0.000 1.902 41 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 41 A C 2.325 179.606 177.584 -0.505 0.000 1.181 41 A CA 1.604 53.441 52.037 -0.334 0.000 0.623 41 A CB -1.219 17.526 19.000 -0.426 0.000 0.818 41 A HN 0.341 nan 8.150 nan 0.000 0.443 42 A N -0.321 122.339 122.820 -0.267 0.000 1.858 42 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 42 A C 2.466 180.075 177.584 0.042 0.000 1.190 42 A CA 2.054 54.038 52.037 -0.088 0.000 0.617 42 A CB -1.539 17.477 19.000 0.027 0.000 0.827 42 A HN 0.760 nan 8.150 nan 0.000 0.443 43 G N 0.077 108.904 108.800 0.045 0.000 2.491 43 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 43 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 43 G C 1.367 176.338 174.900 0.120 0.000 1.180 43 G CA 1.316 46.471 45.100 0.092 0.000 0.774 43 G HN 0.545 nan 8.290 nan 0.000 0.562 44 N N -0.262 118.487 118.700 0.081 0.000 2.223 44 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 44 N C 1.861 177.506 175.510 0.225 0.000 1.016 44 N CA 0.784 53.909 53.050 0.125 0.000 0.863 44 N CB -0.439 38.089 38.487 0.069 0.000 0.983 44 N HN 0.635 nan 8.380 nan 0.000 0.429 45 Y N 0.626 120.930 120.300 0.008 0.000 2.163 45 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 45 Y C 2.435 178.284 175.900 -0.085 0.000 1.136 45 Y CA 0.476 58.511 58.100 -0.108 0.000 1.147 45 Y CB -0.061 38.450 38.460 0.086 0.000 0.987 45 Y HN 0.083 nan 8.280 nan 0.000 0.509 46 A N 0.175 123.157 122.820 0.269 0.000 1.845 46 A HA -0.312 4.008 4.320 -0.000 0.000 0.215 46 A C 1.961 179.646 177.584 0.169 0.000 1.195 46 A CA 1.800 53.975 52.037 0.230 0.000 0.616 46 A CB -1.608 17.513 19.000 0.202 0.000 0.832 46 A HN 0.629 nan 8.150 nan 0.000 0.443 47 Y N 0.670 121.005 120.300 0.058 0.000 2.241 47 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 47 Y C 2.437 178.339 175.900 0.003 0.000 1.166 47 Y CA 1.376 59.497 58.100 0.034 0.000 1.203 47 Y CB -0.278 38.200 38.460 0.030 0.000 0.977 47 Y HN 0.309 nan 8.280 nan 0.000 0.529 48 A N -0.982 121.808 122.820 -0.049 0.000 1.903 48 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 48 A C 1.633 179.105 177.584 -0.186 0.000 1.185 48 A CA 1.135 53.058 52.037 -0.189 0.000 0.628 48 A CB -0.778 18.110 19.000 -0.186 0.000 0.830 48 A HN 0.586 nan 8.150 nan 0.000 0.446 49 H N -0.735 118.326 119.070 -0.015 0.000 2.563 49 H HA 0.106 4.662 4.556 -0.000 0.000 0.272 49 H C 1.927 177.238 175.328 -0.029 0.000 1.005 49 H CA 0.813 56.844 56.048 -0.029 0.000 1.171 49 H CB -0.047 29.712 29.762 -0.006 0.000 1.351 49 H HN 0.489 nan 8.280 nan 0.000 0.602 50 R N 0.568 121.081 120.500 0.021 0.000 2.066 50 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 50 R C 1.840 178.107 176.300 -0.056 0.000 1.122 50 R CA 0.498 56.588 56.100 -0.017 0.000 0.974 50 R CB 0.395 30.655 30.300 -0.065 0.000 0.871 50 R HN -0.019 nan 8.270 nan 0.000 0.435 51 K N 0.398 120.716 120.400 -0.137 0.000 2.148 51 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 51 K C 1.969 178.539 176.600 -0.050 0.000 1.050 51 K CA 0.867 57.083 56.287 -0.117 0.000 0.942 51 K CB -0.120 32.272 32.500 -0.180 0.000 0.724 51 K HN 0.092 nan 8.250 nan 0.000 0.446 52 R N 0.943 121.430 120.500 -0.022 0.000 2.066 52 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 52 R C 2.301 178.604 176.300 0.005 0.000 1.131 52 R CA 0.995 57.098 56.100 0.004 0.000 0.955 52 R CB -0.465 29.878 30.300 0.073 0.000 0.851 52 R HN 0.234 nan 8.270 nan 0.000 0.432 53 R N 1.022 121.546 120.500 0.039 0.000 2.139 53 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 53 R C 1.694 178.074 176.300 0.133 0.000 1.145 53 R CA 1.739 57.896 56.100 0.095 0.000 0.976 53 R CB 0.080 30.455 30.300 0.126 0.000 0.866 53 R HN -0.028 nan 8.270 nan 0.000 0.449 54 K N 0.306 120.740 120.400 0.056 0.000 1.965 54 K HA -0.106 4.214 4.320 -0.000 0.000 0.214 54 K C 2.021 178.616 176.600 -0.007 0.000 1.046 54 K CA 2.013 58.323 56.287 0.039 0.000 0.944 54 K CB -0.271 32.242 32.500 0.023 0.000 0.726 54 K HN 0.198 nan 8.250 nan 0.000 0.441 55 R N 1.058 121.541 120.500 -0.028 0.000 2.154 55 R HA -0.164 4.176 4.340 -0.000 0.000 0.248 55 R C 1.672 177.890 176.300 -0.136 0.000 1.155 55 R CA 1.536 57.597 56.100 -0.065 0.000 0.979 55 R CB -0.573 29.695 30.300 -0.054 0.000 0.869 55 R HN 0.284 nan 8.270 nan 0.000 0.452 56 D N 0.514 120.824 120.400 -0.149 0.000 2.087 56 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 56 D C 1.746 177.751 176.300 -0.492 0.000 0.993 56 D CA 1.352 55.175 54.000 -0.295 0.000 0.828 56 D CB -0.308 40.301 40.800 -0.319 0.000 0.968 56 D HN 0.164 nan 8.370 nan 0.000 0.448 57 F N 1.093 120.720 119.950 -0.538 0.000 2.259 57 F HA 0.033 4.560 4.527 0.000 0.000 0.298 57 F C 2.471 177.448 175.800 -1.373 0.000 1.088 57 F CA 0.527 57.868 58.000 -1.097 0.000 1.358 57 F CB -0.136 38.103 39.000 -1.268 0.000 1.040 57 F HN -0.185 nan 8.300 nan 0.000 0.505 58 R N 0.390 120.560 120.500 -0.551 0.000 2.115 58 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 58 R C 2.258 178.472 176.300 -0.144 0.000 1.133 58 R CA 2.076 58.077 56.100 -0.165 0.000 0.935 58 R CB -0.545 29.734 30.300 -0.035 0.000 0.853 58 R HN 0.271 nan 8.270 nan 0.000 0.433 59 R N 0.529 120.901 120.500 -0.213 0.000 2.090 59 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 59 R C 2.508 178.683 176.300 -0.209 0.000 1.110 59 R CA 0.879 56.869 56.100 -0.183 0.000 0.973 59 R CB -0.507 29.686 30.300 -0.178 0.000 0.869 59 R HN 0.250 nan 8.270 nan 0.000 0.440 60 L N 0.411 121.422 121.223 -0.353 0.000 2.013 60 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 60 L C 1.927 178.725 176.870 -0.120 0.000 1.073 60 L CA 1.537 56.176 54.840 -0.335 0.000 0.753 60 L CB -0.236 41.473 42.059 -0.582 0.000 0.890 60 L HN 0.294 nan 8.230 nan 0.000 0.432 61 W N -0.281 121.019 121.300 -0.000 0.000 2.378 61 W HA -0.170 4.490 4.660 0.000 0.000 0.313 61 W C 2.520 179.025 176.519 -0.023 0.000 1.197 61 W CA 0.218 57.570 57.345 0.013 0.000 1.304 61 W CB -1.003 28.489 29.460 0.053 0.000 1.148 61 W HN 0.146 nan 8.180 nan 0.000 0.494 62 I N 0.613 121.282 120.570 0.164 0.000 2.113 62 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 62 I C 2.281 178.356 176.117 -0.070 0.000 1.057 62 I CA 1.438 62.712 61.300 -0.043 0.000 1.314 62 I CB -1.855 35.990 38.000 -0.258 0.000 1.022 62 I HN -0.163 nan 8.210 nan 0.000 0.408 63 V N 1.316 121.192 119.914 -0.064 0.000 2.252 63 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 63 V C 2.738 178.838 176.094 0.009 0.000 1.056 63 V CA 1.840 64.112 62.300 -0.047 0.000 1.022 63 V CB -0.812 30.978 31.823 -0.056 0.000 0.641 63 V HN 0.381 nan 8.190 nan 0.000 0.445 64 R N -0.115 120.407 120.500 0.036 0.000 2.094 64 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 64 R C 2.218 178.534 176.300 0.027 0.000 1.137 64 R CA 2.020 58.140 56.100 0.034 0.000 0.943 64 R CB -0.881 29.460 30.300 0.068 0.000 0.850 64 R HN 0.483 nan 8.270 nan 0.000 0.433 65 I N 1.313 121.930 120.570 0.078 0.000 2.099 65 I HA -0.310 3.860 4.170 -0.000 0.000 0.239 65 I C 2.380 178.636 176.117 0.232 0.000 1.066 65 I CA 1.525 62.901 61.300 0.128 0.000 1.324 65 I CB -0.555 37.561 38.000 0.192 0.000 1.037 65 I HN 0.146 nan 8.210 nan 0.000 0.401 66 N N 1.334 120.178 118.700 0.241 0.000 2.069 66 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 66 N C 1.753 177.377 175.510 0.190 0.000 1.031 66 N CA 1.917 55.124 53.050 0.263 0.000 0.852 66 N CB -0.227 38.352 38.487 0.153 0.000 1.018 66 N HN 0.361 nan 8.380 nan 0.000 0.423 67 A N -0.480 122.405 122.820 0.108 0.000 2.125 67 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 67 A C 2.174 179.807 177.584 0.082 0.000 1.156 67 A CA 1.744 53.825 52.037 0.073 0.000 0.671 67 A CB -0.718 18.299 19.000 0.029 0.000 0.794 67 A HN 0.465 nan 8.150 nan 0.000 0.459 68 A N -0.534 122.352 122.820 0.110 0.000 1.871 68 A HA -0.041 4.279 4.320 -0.000 0.000 0.211 68 A C 2.330 180.133 177.584 0.365 0.000 1.207 68 A CA 1.295 53.394 52.037 0.103 0.000 0.620 68 A CB -1.281 17.605 19.000 -0.191 0.000 0.860 68 A HN 1.124 nan 8.150 nan 0.000 0.450 69 C N -0.897 118.761 119.300 0.597 0.000 2.448 69 C HA 0.202 4.662 4.460 -0.000 0.000 0.280 69 C C 2.495 177.711 174.990 0.377 0.000 1.398 69 C CA 0.780 60.189 59.018 0.652 0.000 1.774 69 C CB -1.517 26.726 27.740 0.839 0.000 1.888 69 C HN 0.594 nan 8.230 nan 0.000 0.519 70 R N 1.028 121.696 120.500 0.281 0.000 2.148 70 R HA -0.140 4.200 4.340 -0.000 0.000 0.227 70 R C 2.511 178.890 176.300 0.132 0.000 1.103 70 R CA 1.456 57.666 56.100 0.182 0.000 0.983 70 R CB -0.434 29.952 30.300 0.144 0.000 0.874 70 R HN 0.777 nan 8.270 nan 0.000 0.451 71 Q N -0.720 119.149 119.800 0.115 0.000 2.079 71 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 71 Q C 1.385 177.384 176.000 -0.001 0.000 0.974 71 Q CA 1.251 57.068 55.803 0.023 0.000 0.840 71 Q CB 0.058 28.772 28.738 -0.041 0.000 0.898 71 Q HN 0.532 nan 8.270 nan 0.000 0.430 72 H N -0.987 118.160 119.070 0.127 0.000 2.495 72 H HA 0.081 4.637 4.556 -0.000 0.000 0.287 72 H C 0.562 175.922 175.328 0.053 0.000 1.033 72 H CA 1.329 57.427 56.048 0.085 0.000 1.307 72 H CB 0.459 30.268 29.762 0.079 0.000 1.401 72 H HN 0.487 nan 8.280 nan 0.000 0.555 73 G N 0.502 109.406 108.800 0.173 0.000 2.919 73 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.225 73 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.225 73 G C -0.399 174.560 174.900 0.098 0.000 1.117 73 G CA 0.122 45.289 45.100 0.111 0.000 1.033 73 G HN 0.506 nan 8.290 nan 0.000 0.532 74 L N -2.977 118.322 121.223 0.126 0.000 2.866 74 L HA 0.691 5.031 4.340 -0.000 0.000 0.262 74 L C -0.673 176.298 176.870 0.167 0.000 0.986 74 L CA -1.666 53.244 54.840 0.116 0.000 0.925 74 L CB 0.652 42.756 42.059 0.075 0.000 1.484 74 L HN -0.006 nan 8.230 nan 0.000 0.414 75 N N 0.889 119.681 118.700 0.153 0.000 2.479 75 N HA 0.068 4.808 4.740 -0.000 0.000 0.257 75 N C 0.351 176.019 175.510 0.264 0.000 1.232 75 N CA 0.061 53.224 53.050 0.188 0.000 0.920 75 N CB 0.594 39.169 38.487 0.147 0.000 1.105 75 N HN 0.924 nan 8.380 nan 0.000 0.444 76 Y N 2.105 122.501 120.300 0.160 0.000 2.165 76 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 76 Y C 2.301 178.294 175.900 0.155 0.000 1.155 76 Y CA 2.333 60.526 58.100 0.155 0.000 1.164 76 Y CB -0.164 38.344 38.460 0.079 0.000 0.978 76 Y HN 0.646 nan 8.280 nan 0.000 0.513 77 S N -1.059 114.805 115.700 0.274 0.000 2.370 77 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 77 S C 1.886 176.539 174.600 0.088 0.000 1.033 77 S CA 1.758 60.049 58.200 0.152 0.000 1.011 77 S CB -1.290 62.012 63.200 0.170 0.000 0.852 77 S HN 0.556 nan 8.310 nan 0.000 0.457 78 T N 2.089 116.715 114.554 0.121 0.000 2.674 78 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 78 T C 1.303 176.095 174.700 0.153 0.000 1.039 78 T CA 1.391 63.569 62.100 0.129 0.000 1.150 78 T CB -0.694 68.236 68.868 0.103 0.000 0.864 78 T HN 0.367 nan 8.240 nan 0.000 0.427 79 F N 2.045 121.964 119.950 -0.052 0.000 2.015 79 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 79 F C 1.996 177.701 175.800 -0.158 0.000 1.141 79 F CA 1.018 58.951 58.000 -0.112 0.000 1.192 79 F CB -1.035 37.892 39.000 -0.121 0.000 0.957 79 F HN 0.021 nan 8.300 nan 0.000 0.491 80 I N 0.338 120.971 120.570 0.103 0.000 2.194 80 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 80 I C 2.496 178.645 176.117 0.054 0.000 1.093 80 I CA 2.040 63.308 61.300 -0.055 0.000 1.355 80 I CB -1.305 36.486 38.000 -0.348 0.000 1.046 80 I HN 0.360 nan 8.210 nan 0.000 0.413 81 H N 0.427 119.491 119.070 -0.011 0.000 2.387 81 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 81 H C 2.263 177.590 175.328 -0.000 0.000 1.099 81 H CA 1.831 57.879 56.048 -0.001 0.000 1.315 81 H CB -0.646 29.117 29.762 0.003 0.000 1.380 81 H HN 0.288 nan 8.280 nan 0.000 0.513 82 G N 0.178 108.897 108.800 -0.136 0.000 2.421 82 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 82 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 82 G C 1.504 176.306 174.900 -0.163 0.000 1.171 82 G CA 0.952 45.924 45.100 -0.213 0.000 0.775 82 G HN 0.348 nan 8.290 nan 0.000 0.543 83 L N 0.610 121.801 121.223 -0.053 0.000 2.017 83 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 83 L C 2.605 179.445 176.870 -0.051 0.000 1.073 83 L CA 1.621 56.447 54.840 -0.023 0.000 0.745 83 L CB -0.729 41.370 42.059 0.067 0.000 0.894 83 L HN 0.115 nan 8.230 nan 0.000 0.432 84 K N -0.391 119.978 120.400 -0.052 0.000 2.152 84 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 84 K C 2.121 178.673 176.600 -0.079 0.000 1.048 84 K CA 1.340 57.602 56.287 -0.041 0.000 0.933 84 K CB -0.017 32.483 32.500 -0.001 0.000 0.721 84 K HN -0.020 nan 8.250 nan 0.000 0.447 85 K N -0.393 119.908 120.400 -0.165 0.000 2.044 85 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 85 K C 1.925 178.457 176.600 -0.114 0.000 1.049 85 K CA 1.143 57.327 56.287 -0.173 0.000 0.945 85 K CB -0.379 31.933 32.500 -0.312 0.000 0.724 85 K HN 0.173 nan 8.250 nan 0.000 0.440 86 A N 0.321 123.073 122.820 -0.113 0.000 2.125 86 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 86 A C 1.191 178.740 177.584 -0.058 0.000 1.156 86 A CA 1.540 53.527 52.037 -0.084 0.000 0.671 86 A CB -0.653 18.295 19.000 -0.087 0.000 0.794 86 A HN 0.436 nan 8.150 nan 0.000 0.459 87 G N -0.352 108.417 108.800 -0.051 0.000 2.256 87 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.272 87 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.272 87 G C 0.087 174.972 174.900 -0.026 0.000 1.076 87 G CA 0.257 45.337 45.100 -0.033 0.000 0.882 87 G HN 1.513 nan 8.290 nan 0.000 0.497 88 I N -3.125 117.430 120.570 -0.024 0.000 2.503 88 I HA 0.548 4.718 4.170 -0.000 0.000 0.277 88 I C 0.886 176.999 176.117 -0.006 0.000 1.078 88 I CA -0.743 60.547 61.300 -0.016 0.000 1.184 88 I CB 1.252 39.241 38.000 -0.018 0.000 1.353 88 I HN 0.143 nan 8.210 nan 0.000 0.490 89 E N 3.345 123.541 120.200 -0.006 0.000 2.401 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 89 E C 1.804 178.401 176.600 -0.005 0.000 1.023 89 E CA 0.888 57.287 56.400 -0.003 0.000 0.859 89 E CB 0.396 30.095 29.700 -0.003 0.000 0.780 89 E HN 0.770 nan 8.360 nan 0.000 0.523 90 V N 1.544 121.455 119.914 -0.006 0.000 2.218 90 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 90 V C 0.970 177.059 176.094 -0.009 0.000 1.057 90 V CA 2.480 64.776 62.300 -0.007 0.000 1.022 90 V CB -0.390 31.431 31.823 -0.003 0.000 0.645 90 V HN 0.337 nan 8.190 nan 0.000 0.451 91 D N 1.023 121.426 120.400 0.005 0.000 2.422 91 D HA 0.047 4.687 4.640 -0.000 0.000 0.263 91 D C 0.333 176.617 176.300 -0.026 0.000 1.334 91 D CA -0.124 53.877 54.000 0.001 0.000 1.105 91 D CB -0.505 40.319 40.800 0.039 0.000 1.107 91 D HN 0.703 nan 8.370 nan 0.000 0.522 92 R N 1.563 122.032 120.500 -0.052 0.000 2.449 92 R HA 0.137 4.477 4.340 -0.000 0.000 0.296 92 R C 1.160 177.384 176.300 -0.127 0.000 1.047 92 R CA -0.207 55.849 56.100 -0.074 0.000 1.018 92 R CB 0.412 30.654 30.300 -0.097 0.000 0.962 92 R HN 0.045 nan 8.270 nan 0.000 0.428 93 K N 1.621 121.980 120.400 -0.067 0.000 2.228 93 K HA -0.297 4.023 4.320 -0.000 0.000 0.205 93 K C 1.477 177.902 176.600 -0.292 0.000 1.045 93 K CA 1.816 58.086 56.287 -0.028 0.000 0.931 93 K CB -0.213 32.397 32.500 0.185 0.000 0.727 93 K HN 0.663 nan 8.250 nan 0.000 0.458 94 N N 1.433 119.697 118.700 -0.727 0.000 2.058 94 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 94 N C 1.343 176.367 175.510 -0.809 0.000 1.037 94 N CA 1.368 53.472 53.050 -1.577 0.000 0.848 94 N CB -0.158 37.434 38.487 -1.491 0.000 1.021 94 N HN 0.127 nan 8.380 nan 0.000 0.422 95 L N 0.405 121.367 121.223 -0.435 0.000 2.610 95 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 95 L C 1.817 178.614 176.870 -0.121 0.000 1.149 95 L CA 0.234 54.935 54.840 -0.231 0.000 0.872 95 L CB -0.275 41.696 42.059 -0.146 0.000 0.992 95 L HN 0.159 nan 8.230 nan 0.000 0.447 96 A N 0.188 122.935 122.820 -0.122 0.000 2.248 96 A HA -0.175 4.145 4.320 -0.000 0.000 0.210 96 A C 1.879 179.441 177.584 -0.036 0.000 1.174 96 A CA 1.114 53.161 52.037 0.017 0.000 0.750 96 A CB -0.473 18.548 19.000 0.036 0.000 0.780 96 A HN 0.598 nan 8.150 nan 0.000 0.478 97 D N 0.653 120.989 120.400 -0.107 0.000 2.403 97 D HA -0.157 4.483 4.640 -0.000 0.000 0.227 97 D C 1.334 177.588 176.300 -0.077 0.000 0.995 97 D CA 0.506 54.453 54.000 -0.089 0.000 0.928 97 D CB -0.448 40.303 40.800 -0.081 0.000 0.887 97 D HN 0.549 nan 8.370 nan 0.000 0.529 98 L N 0.344 121.546 121.223 -0.034 0.000 2.261 98 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 98 L C 2.881 179.710 176.870 -0.068 0.000 1.114 98 L CA 0.935 55.787 54.840 0.019 0.000 0.777 98 L CB -0.667 41.485 42.059 0.156 0.000 0.910 98 L HN 0.050 nan 8.230 nan 0.000 0.440 99 A N -0.029 122.592 122.820 -0.332 0.000 2.042 99 A HA -0.170 4.150 4.320 -0.000 0.000 0.222 99 A C 2.231 179.691 177.584 -0.207 0.000 1.167 99 A CA 2.292 53.999 52.037 -0.549 0.000 0.649 99 A CB -0.554 18.008 19.000 -0.731 0.000 0.809 99 A HN 0.298 nan 8.150 nan 0.000 0.457 100 V N -1.370 118.473 119.914 -0.118 0.000 2.922 100 V HA 0.088 4.208 4.120 -0.000 0.000 0.242 100 V C 0.984 177.067 176.094 -0.020 0.000 1.094 100 V CA 0.460 62.728 62.300 -0.054 0.000 1.106 100 V CB -0.309 31.493 31.823 -0.035 0.000 0.799 100 V HN 0.404 nan 8.190 nan 0.000 0.474 101 R N 1.753 122.245 120.500 -0.013 0.000 2.207 101 R HA 0.368 4.708 4.340 -0.000 0.000 0.334 101 R C -0.561 175.756 176.300 0.030 0.000 1.013 101 R CA -0.236 55.869 56.100 0.008 0.000 0.858 101 R CB 0.590 30.893 30.300 0.006 0.000 1.094 101 R HN 0.248 nan 8.270 nan 0.000 0.457 102 E N 1.198 121.421 120.200 0.037 0.000 2.313 102 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 102 E C -2.170 174.488 176.600 0.097 0.000 1.406 102 E CA 0.097 56.532 56.400 0.058 0.000 0.668 102 E CB -1.140 28.593 29.700 0.054 0.000 1.135 102 E HN 0.521 nan 8.360 nan 0.000 0.375 103 P HA -0.250 nan 4.420 nan 0.000 0.216 103 P C 1.498 178.934 177.300 0.226 0.000 1.154 103 P CA 1.793 64.988 63.100 0.159 0.000 0.865 103 P CB 0.204 31.971 31.700 0.111 0.000 0.789 104 Q N -0.952 118.936 119.800 0.148 0.000 2.096 104 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 104 Q C 2.096 178.161 176.000 0.109 0.000 0.982 104 Q CA 1.393 57.268 55.803 0.121 0.000 0.850 104 Q CB -1.453 27.329 28.738 0.074 0.000 0.901 104 Q HN 0.127 nan 8.270 nan 0.000 0.422 105 V N 0.212 120.195 119.914 0.115 0.000 2.343 105 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 105 V C 1.847 178.019 176.094 0.130 0.000 1.051 105 V CA 1.770 64.127 62.300 0.096 0.000 1.036 105 V CB -0.604 31.276 31.823 0.094 0.000 0.654 105 V HN 0.315 nan 8.190 nan 0.000 0.451 106 F N 1.411 121.398 119.950 0.062 0.000 2.134 106 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 106 F C 2.290 178.109 175.800 0.032 0.000 1.097 106 F CA 1.301 59.360 58.000 0.097 0.000 1.264 106 F CB -0.520 38.574 39.000 0.156 0.000 1.001 106 F HN 0.073 nan 8.300 nan 0.000 0.479 107 A N -0.282 122.596 122.820 0.097 0.000 1.902 107 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 107 A C 2.234 179.645 177.584 -0.289 0.000 1.181 107 A CA 1.863 53.786 52.037 -0.189 0.000 0.623 107 A CB -0.941 18.082 19.000 0.037 0.000 0.818 107 A HN 0.515 nan 8.150 nan 0.000 0.443 108 E N -0.559 119.551 120.200 -0.149 0.000 2.204 108 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 108 E C 1.894 178.372 176.600 -0.205 0.000 0.989 108 E CA 0.574 56.884 56.400 -0.150 0.000 0.824 108 E CB -0.149 29.505 29.700 -0.077 0.000 0.756 108 E HN 0.646 nan 8.360 nan 0.000 0.477 109 L N 0.013 121.097 121.223 -0.231 0.000 2.093 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 109 L C 2.375 178.959 176.870 -0.477 0.000 1.085 109 L CA 0.634 55.312 54.840 -0.270 0.000 0.755 109 L CB -0.238 41.701 42.059 -0.200 0.000 0.904 109 L HN 0.054 nan 8.230 nan 0.000 0.435 110 V N -0.426 119.088 119.914 -0.668 0.000 2.261 110 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 110 V C 2.511 178.285 176.094 -0.533 0.000 1.047 110 V CA 1.701 63.514 62.300 -0.812 0.000 1.015 110 V CB -0.546 30.774 31.823 -0.837 0.000 0.642 110 V HN 0.444 nan 8.190 nan 0.000 0.446 111 E N 0.027 119.991 120.200 -0.394 0.000 2.118 111 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 111 E C 2.376 178.839 176.600 -0.227 0.000 0.992 111 E CA 0.904 57.146 56.400 -0.264 0.000 0.804 111 E CB -0.421 29.161 29.700 -0.196 0.000 0.741 111 E HN 0.439 nan 8.360 nan 0.000 0.458 112 R N 0.483 120.844 120.500 -0.233 0.000 2.091 112 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 112 R C 2.205 178.385 176.300 -0.201 0.000 1.136 112 R CA 1.265 57.254 56.100 -0.184 0.000 0.959 112 R CB -0.726 29.477 30.300 -0.161 0.000 0.856 112 R HN 0.201 nan 8.270 nan 0.000 0.437 113 A N 1.594 124.241 122.820 -0.288 0.000 1.929 113 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 113 A C 2.017 179.464 177.584 -0.229 0.000 1.176 113 A CA 1.046 52.911 52.037 -0.287 0.000 0.628 113 A CB -0.156 18.564 19.000 -0.466 0.000 0.816 113 A HN 0.121 nan 8.150 nan 0.000 0.444 114 K N 0.196 120.452 120.400 -0.239 0.000 1.991 114 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 114 K C 2.282 178.811 176.600 -0.119 0.000 1.049 114 K CA 1.557 57.745 56.287 -0.165 0.000 0.932 114 K CB -0.876 31.528 32.500 -0.161 0.000 0.717 114 K HN 0.425 nan 8.250 nan 0.000 0.441 115 A N 1.580 124.329 122.820 -0.119 0.000 1.930 115 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 115 A C 2.457 179.989 177.584 -0.086 0.000 1.175 115 A CA 1.857 53.840 52.037 -0.089 0.000 0.627 115 A CB -0.599 18.350 19.000 -0.085 0.000 0.815 115 A HN 0.351 nan 8.150 nan 0.000 0.443 116 A N -1.212 121.544 122.820 -0.107 0.000 1.978 116 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 116 A C 2.176 179.699 177.584 -0.103 0.000 1.170 116 A CA 1.830 53.803 52.037 -0.106 0.000 0.636 116 A CB -0.425 18.497 19.000 -0.129 0.000 0.810 116 A HN 0.500 nan 8.150 nan 0.000 0.448 117 Q N -0.397 119.345 119.800 -0.096 0.000 2.016 117 Q HA 0.163 4.503 4.340 -0.000 0.000 0.200 117 Q C 0.930 176.913 176.000 -0.028 0.000 0.978 117 Q CA 1.684 57.450 55.803 -0.061 0.000 0.833 117 Q CB -0.257 28.466 28.738 -0.024 0.000 0.895 117 Q HN 0.661 nan 8.270 nan 0.000 0.427 118 G N 0.000 108.781 108.800 -0.032 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 45.087 45.100 -0.021 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925