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 2goi_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKVFSRcELA KEMHDFGLDG YRGYNLADWV cLAYYTSGFN TNAVDHEADG DATA SEQUENCE STNNGIFQIS SRRWcRTLAS NGPNLcRIYc TDLLNNDLKD SIVcAMKIVQ DATA SEQUENCE EPLGLGYWEA WRHHcQGRDL SDWVDGcD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.555 177.584 -0.048 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 K N 0.268 120.635 120.400 -0.055 0.000 2.571 3 K HA 0.593 4.913 4.320 -0.000 0.000 0.252 3 K C -1.979 174.567 176.600 -0.090 0.000 0.956 3 K CA -0.311 55.893 56.287 -0.138 0.000 0.822 3 K CB 2.323 34.676 32.500 -0.245 0.000 1.286 3 K HN 0.082 nan 8.250 nan 0.000 0.439 4 V N 5.229 125.080 119.914 -0.104 0.000 2.378 4 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 4 V C -0.530 175.545 176.094 -0.030 0.000 1.016 4 V CA -0.739 61.577 62.300 0.028 0.000 0.840 4 V CB 0.730 32.600 31.823 0.078 0.000 0.994 4 V HN 0.605 nan 8.190 nan 0.000 0.431 5 F N 2.581 122.557 119.950 0.043 0.000 2.410 5 F HA 0.426 4.952 4.527 -0.000 0.000 0.334 5 F C 1.230 177.023 175.800 -0.011 0.000 1.134 5 F CA 0.237 58.203 58.000 -0.057 0.000 1.227 5 F CB 1.207 40.072 39.000 -0.226 0.000 1.194 5 F HN 0.573 nan 8.300 nan 0.000 0.571 6 S N 2.317 118.105 115.700 0.147 0.000 2.632 6 S HA 0.324 4.794 4.470 -0.000 0.000 0.271 6 S C 1.182 175.754 174.600 -0.047 0.000 1.260 6 S CA -0.811 57.472 58.200 0.139 0.000 1.010 6 S CB 1.264 64.528 63.200 0.108 0.000 0.965 6 S HN 0.715 nan 8.310 nan 0.000 0.534 7 R N 0.652 121.195 120.500 0.072 0.000 2.096 7 R HA -0.110 4.230 4.340 -0.000 0.000 0.240 7 R C 2.002 178.283 176.300 -0.032 0.000 1.139 7 R CA 1.864 57.962 56.100 -0.003 0.000 0.952 7 R CB -1.674 28.862 30.300 0.393 0.000 0.854 7 R HN 0.625 nan 8.270 nan 0.000 0.436 8 c N 0.876 119.498 118.600 0.036 0.000 2.467 8 c HA 0.029 4.599 4.570 -0.000 0.000 0.279 8 c C 2.605 176.705 174.090 0.017 0.000 1.347 8 c CA 0.354 56.702 56.329 0.031 0.000 1.748 8 c CB -0.623 41.910 42.510 0.039 0.000 1.977 8 c HN 0.605 nan 8.230 nan 0.000 0.501 9 E N 0.688 120.913 120.200 0.042 0.000 2.038 9 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 9 E C 2.052 178.700 176.600 0.081 0.000 1.000 9 E CA 1.241 57.707 56.400 0.110 0.000 0.803 9 E CB -0.197 29.620 29.700 0.196 0.000 0.750 9 E HN 0.468 nan 8.360 nan 0.000 0.448 10 L N 0.988 122.167 121.223 -0.074 0.000 2.017 10 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 10 L C 2.296 179.041 176.870 -0.209 0.000 1.073 10 L CA 2.265 56.864 54.840 -0.402 0.000 0.745 10 L CB -0.919 40.726 42.059 -0.690 0.000 0.894 10 L HN 0.160 nan 8.230 nan 0.000 0.432 11 A N -0.731 122.031 122.820 -0.098 0.000 1.917 11 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 11 A C 2.462 180.064 177.584 0.029 0.000 1.182 11 A CA 2.072 54.112 52.037 0.006 0.000 0.633 11 A CB -0.657 18.375 19.000 0.054 0.000 0.819 11 A HN 0.442 nan 8.150 nan 0.000 0.448 12 K N -0.651 119.752 120.400 0.005 0.000 2.025 12 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 12 K C 1.958 178.589 176.600 0.053 0.000 1.049 12 K CA 1.372 57.664 56.287 0.010 0.000 0.933 12 K CB -0.252 32.242 32.500 -0.009 0.000 0.714 12 K HN 0.407 nan 8.250 nan 0.000 0.438 13 E N 0.706 120.924 120.200 0.029 0.000 2.049 13 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 13 E C 2.054 178.741 176.600 0.146 0.000 1.007 13 E CA 1.489 57.920 56.400 0.051 0.000 0.809 13 E CB -0.267 29.431 29.700 -0.002 0.000 0.749 13 E HN 0.359 nan 8.360 nan 0.000 0.450 14 M N -0.108 119.546 119.600 0.088 0.000 2.279 14 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 14 M C 2.272 178.623 176.300 0.085 0.000 1.062 14 M CA 1.206 56.556 55.300 0.083 0.000 1.099 14 M CB -0.301 32.294 32.600 -0.009 0.000 1.394 14 M HN 0.189 nan 8.290 nan 0.000 0.426 15 H N -0.041 119.031 119.070 0.004 0.000 2.436 15 H HA -0.083 4.473 4.556 -0.000 0.000 0.294 15 H C 1.021 176.334 175.328 -0.026 0.000 1.048 15 H CA 1.301 57.347 56.048 -0.003 0.000 1.353 15 H CB 0.003 29.769 29.762 0.007 0.000 1.414 15 H HN 0.263 nan 8.280 nan 0.000 0.536 16 D N 0.123 120.585 120.400 0.104 0.000 2.264 16 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 16 D C 1.500 177.672 176.300 -0.213 0.000 0.966 16 D CA 0.577 54.538 54.000 -0.066 0.000 0.864 16 D CB -0.473 40.248 40.800 -0.132 0.000 0.933 16 D HN 0.376 nan 8.370 nan 0.000 0.499 17 F N -0.186 119.682 119.950 -0.138 0.000 2.797 17 F HA 0.200 4.727 4.527 0.000 0.000 0.302 17 F C 1.635 177.289 175.800 -0.244 0.000 1.130 17 F CA 0.110 57.998 58.000 -0.187 0.000 1.387 17 F CB 0.485 39.356 39.000 -0.216 0.000 1.107 17 F HN -0.019 nan 8.300 nan 0.000 0.577 18 G N 0.844 109.581 108.800 -0.105 0.000 2.198 18 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.257 18 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.257 18 G C 0.839 175.645 174.900 -0.156 0.000 1.042 18 G CA 0.230 45.241 45.100 -0.149 0.000 0.791 18 G HN 0.438 nan 8.290 nan 0.000 0.502 19 L N -0.414 120.683 121.223 -0.210 0.000 2.341 19 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 19 L C 1.365 178.210 176.870 -0.042 0.000 1.115 19 L CA 0.174 54.806 54.840 -0.348 0.000 0.820 19 L CB 0.005 41.586 42.059 -0.797 0.000 0.944 19 L HN 0.261 nan 8.230 nan 0.000 0.452 20 D N 0.576 120.997 120.400 0.035 0.000 2.401 20 D HA 0.110 4.749 4.640 -0.000 0.000 0.254 20 D C 1.160 177.555 176.300 0.159 0.000 1.192 20 D CA 1.220 55.309 54.000 0.149 0.000 0.885 20 D CB 1.057 41.932 40.800 0.125 0.000 1.147 20 D HN 0.313 nan 8.370 nan 0.000 0.478 21 G N 3.722 112.655 108.800 0.221 0.000 2.184 21 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 21 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 21 G C 0.353 175.353 174.900 0.168 0.000 0.975 21 G CA 0.453 45.649 45.100 0.161 0.000 0.642 21 G HN 0.626 nan 8.290 nan 0.000 0.536 22 Y N 2.379 122.769 120.300 0.150 0.000 2.650 22 Y HA 0.375 4.925 4.550 -0.000 0.000 0.331 22 Y C 1.593 177.633 175.900 0.235 0.000 1.165 22 Y CA 0.348 58.529 58.100 0.135 0.000 1.473 22 Y CB 0.331 38.812 38.460 0.035 0.000 1.224 22 Y HN 0.322 nan 8.280 nan 0.000 0.533 23 R N 3.944 124.087 120.500 -0.594 0.000 3.741 23 R HA -0.223 4.117 4.340 -0.000 0.000 0.292 23 R C 0.927 177.053 176.300 -0.291 0.000 1.176 23 R CA 1.068 56.936 56.100 -0.386 0.000 0.794 23 R CB -2.144 27.982 30.300 -0.290 0.000 1.213 23 R HN 1.447 nan 8.270 nan 0.000 0.494 24 G N -1.281 107.393 108.800 -0.210 0.000 2.137 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.237 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.237 24 G C -0.237 174.440 174.900 -0.372 0.000 1.002 24 G CA 0.445 45.383 45.100 -0.271 0.000 0.702 24 G HN 0.429 nan 8.290 nan 0.000 0.515 25 Y N -0.010 120.337 120.300 0.078 0.000 2.409 25 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 25 Y C 0.664 176.699 175.900 0.225 0.000 1.033 25 Y CA -1.105 57.048 58.100 0.088 0.000 1.094 25 Y CB 1.244 39.662 38.460 -0.070 0.000 1.210 25 Y HN 0.101 nan 8.280 nan 0.000 0.456 26 N N 1.549 120.456 118.700 0.346 0.000 2.483 26 N HA 0.011 4.751 4.740 -0.000 0.000 0.269 26 N C 0.840 176.602 175.510 0.420 0.000 1.209 26 N CA -0.084 53.150 53.050 0.307 0.000 0.969 26 N CB 1.155 39.785 38.487 0.239 0.000 1.173 26 N HN 0.719 nan 8.380 nan 0.000 0.475 27 L N 3.372 124.813 121.223 0.362 0.000 2.021 27 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 27 L C 2.281 179.355 176.870 0.339 0.000 1.074 27 L CA 2.208 57.270 54.840 0.370 0.000 0.760 27 L CB -1.282 40.928 42.059 0.252 0.000 0.889 27 L HN 0.760 nan 8.230 nan 0.000 0.433 28 A N -0.994 121.991 122.820 0.274 0.000 1.927 28 A HA -0.313 4.006 4.320 -0.000 0.000 0.220 28 A C 2.064 179.748 177.584 0.168 0.000 1.185 28 A CA 2.227 54.418 52.037 0.257 0.000 0.639 28 A CB -0.939 18.228 19.000 0.277 0.000 0.820 28 A HN 0.609 nan 8.150 nan 0.000 0.451 29 D N -1.394 119.099 120.400 0.154 0.000 2.123 29 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 29 D C 1.753 177.927 176.300 -0.210 0.000 0.992 29 D CA 1.473 55.487 54.000 0.024 0.000 0.833 29 D CB -0.291 40.451 40.800 -0.097 0.000 0.954 29 D HN 0.794 nan 8.370 nan 0.000 0.455 30 W N 0.922 122.192 121.300 -0.051 0.000 2.418 30 W HA -0.067 4.593 4.660 0.000 0.000 0.292 30 W C 2.511 179.007 176.519 -0.038 0.000 1.213 30 W CA 0.050 57.315 57.345 -0.133 0.000 1.283 30 W CB -0.714 28.673 29.460 -0.122 0.000 1.119 30 W HN -0.206 nan 8.180 nan 0.000 0.542 31 V N -0.366 119.656 119.914 0.180 0.000 2.307 31 V HA -0.336 3.784 4.120 -0.000 0.000 0.245 31 V C 2.198 178.194 176.094 -0.164 0.000 1.045 31 V CA 1.764 64.116 62.300 0.086 0.000 1.024 31 V CB -1.339 30.562 31.823 0.129 0.000 0.651 31 V HN 0.403 nan 8.190 nan 0.000 0.449 32 c N -0.064 118.262 118.600 -0.456 0.000 2.413 32 c HA -0.155 4.415 4.570 -0.000 0.000 0.276 32 c C 2.695 176.697 174.090 -0.147 0.000 1.248 32 c CA 1.468 57.335 56.329 -0.770 0.000 1.742 32 c CB -1.023 41.157 42.510 -0.550 0.000 2.017 32 c HN 0.620 nan 8.230 nan 0.000 0.481 33 L N 1.961 123.181 121.223 -0.005 0.000 2.046 33 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 33 L C 2.589 179.498 176.870 0.065 0.000 1.077 33 L CA 2.614 57.466 54.840 0.020 0.000 0.747 33 L CB -0.880 40.972 42.059 -0.345 0.000 0.896 33 L HN 0.311 nan 8.230 nan 0.000 0.432 34 A N -1.524 121.401 122.820 0.175 0.000 1.972 34 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 34 A C 2.241 179.881 177.584 0.093 0.000 1.169 34 A CA 1.666 53.840 52.037 0.228 0.000 0.635 34 A CB -1.095 18.079 19.000 0.290 0.000 0.810 34 A HN 0.678 nan 8.150 nan 0.000 0.446 35 Y N -1.039 119.136 120.300 -0.209 0.000 2.163 35 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 35 Y C 2.014 177.566 175.900 -0.581 0.000 1.136 35 Y CA 1.929 59.552 58.100 -0.795 0.000 1.147 35 Y CB -0.369 37.403 38.460 -1.147 0.000 0.987 35 Y HN 0.371 nan 8.280 nan 0.000 0.509 36 Y N -0.369 119.837 120.300 -0.157 0.000 2.475 36 Y HA -0.107 4.443 4.550 0.000 0.000 0.289 36 Y C 2.683 178.547 175.900 -0.059 0.000 1.121 36 Y CA 1.204 59.225 58.100 -0.131 0.000 1.257 36 Y CB -0.438 38.054 38.460 0.053 0.000 1.026 36 Y HN 0.264 nan 8.280 nan 0.000 0.555 37 T N -3.077 111.540 114.554 0.106 0.000 2.735 37 T HA -0.120 4.230 4.350 -0.000 0.000 0.256 37 T C 1.792 176.506 174.700 0.023 0.000 1.042 37 T CA 1.386 63.561 62.100 0.124 0.000 1.147 37 T CB -0.645 68.335 68.868 0.187 0.000 0.865 37 T HN 0.268 nan 8.240 nan 0.000 0.421 38 S N -0.351 115.316 115.700 -0.054 0.000 2.632 38 S HA 0.484 4.954 4.470 -0.000 0.000 0.237 38 S C 1.633 176.131 174.600 -0.169 0.000 1.037 38 S CA 0.373 58.532 58.200 -0.068 0.000 1.009 38 S CB -0.120 63.068 63.200 -0.020 0.000 0.974 38 S HN 1.325 nan 8.310 nan 0.000 0.544 39 G N 1.695 110.255 108.800 -0.400 0.000 2.356 39 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.296 39 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.296 39 G C 0.351 175.087 174.900 -0.273 0.000 1.022 39 G CA 0.091 44.775 45.100 -0.693 0.000 0.961 39 G HN 0.808 nan 8.290 nan 0.000 0.510 40 F N -2.689 117.221 119.950 -0.068 0.000 2.656 40 F HA -0.167 4.360 4.527 -0.000 0.000 0.381 40 F C 0.946 176.793 175.800 0.079 0.000 0.603 40 F CA 0.429 58.454 58.000 0.042 0.000 1.335 40 F CB -2.067 37.020 39.000 0.145 0.000 1.836 40 F HN 0.602 nan 8.300 nan 0.000 0.290 41 N N 1.508 120.309 118.700 0.168 0.000 2.401 41 N HA 0.223 4.963 4.740 -0.000 0.000 0.255 41 N C 1.295 176.848 175.510 0.071 0.000 1.110 41 N CA 0.918 54.029 53.050 0.102 0.000 0.949 41 N CB 1.058 39.569 38.487 0.039 0.000 1.110 41 N HN 0.297 nan 8.380 nan 0.000 0.490 42 T N 0.330 114.940 114.554 0.094 0.000 2.929 42 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 42 T C 1.155 175.868 174.700 0.023 0.000 1.085 42 T CA 0.933 63.066 62.100 0.054 0.000 1.125 42 T CB -0.036 68.892 68.868 0.100 0.000 0.874 42 T HN 0.442 nan 8.240 nan 0.000 0.494 43 N N 1.162 119.877 118.700 0.026 0.000 2.236 43 N HA 0.297 5.037 4.740 -0.000 0.000 0.196 43 N C 0.436 175.957 175.510 0.018 0.000 1.114 43 N CA 0.134 53.196 53.050 0.020 0.000 0.859 43 N CB 0.277 38.776 38.487 0.019 0.000 0.982 43 N HN 0.590 nan 8.380 nan 0.000 0.493 44 A N 0.969 123.798 122.820 0.015 0.000 2.540 44 A HA 0.244 4.564 4.320 -0.000 0.000 0.239 44 A C 0.023 177.608 177.584 0.003 0.000 1.061 44 A CA 0.202 52.246 52.037 0.011 0.000 0.758 44 A CB 0.469 19.473 19.000 0.007 0.000 0.991 44 A HN 0.059 nan 8.150 nan 0.000 0.502 45 V N 2.683 122.593 119.914 -0.008 0.000 2.733 45 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 45 V C -1.565 174.462 176.094 -0.111 0.000 1.084 45 V CA -0.658 61.595 62.300 -0.079 0.000 0.905 45 V CB 2.131 33.888 31.823 -0.111 0.000 1.010 45 V HN 1.027 nan 8.190 nan 0.000 0.424 46 D N 3.473 123.779 120.400 -0.156 0.000 2.375 46 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 46 D C -0.861 175.325 176.300 -0.190 0.000 1.061 46 D CA -0.217 53.734 54.000 -0.081 0.000 0.834 46 D CB 1.139 41.942 40.800 0.005 0.000 1.247 46 D HN 0.713 nan 8.370 nan 0.000 0.489 47 H N 3.083 122.178 119.070 0.042 0.000 2.581 47 H HA 0.265 4.821 4.556 -0.000 0.000 0.308 47 H C 0.136 175.486 175.328 0.035 0.000 1.040 47 H CA -0.424 55.646 56.048 0.038 0.000 1.231 47 H CB 1.144 30.924 29.762 0.030 0.000 1.396 47 H HN 0.442 nan 8.280 nan 0.000 0.467 48 E N 1.192 121.459 120.200 0.111 0.000 2.620 48 E HA 0.234 4.584 4.350 -0.000 0.000 0.255 48 E C 0.933 177.576 176.600 0.071 0.000 1.346 48 E CA -0.273 56.173 56.400 0.077 0.000 1.013 48 E CB 1.041 30.773 29.700 0.053 0.000 1.131 48 E HN 0.684 nan 8.360 nan 0.000 0.608 49 A N 0.848 123.699 122.820 0.050 0.000 1.873 49 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 49 A C 1.550 179.155 177.584 0.035 0.000 1.186 49 A CA 1.575 53.636 52.037 0.039 0.000 0.616 49 A CB -0.548 18.470 19.000 0.029 0.000 0.823 49 A HN 0.652 nan 8.150 nan 0.000 0.442 50 D N -0.970 119.450 120.400 0.033 0.000 2.244 50 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 50 D C 1.563 177.887 176.300 0.039 0.000 1.006 50 D CA 2.018 56.036 54.000 0.030 0.000 0.888 50 D CB -0.283 40.535 40.800 0.030 0.000 0.912 50 D HN 0.752 nan 8.370 nan 0.000 0.452 51 G N 0.375 109.208 108.800 0.055 0.000 2.205 51 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 51 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 51 G C 0.541 175.493 174.900 0.087 0.000 0.980 51 G CA 0.779 45.923 45.100 0.074 0.000 0.632 51 G HN 0.615 nan 8.290 nan 0.000 0.533 52 S N 0.288 116.027 115.700 0.065 0.000 2.584 52 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 52 S C 0.331 174.962 174.600 0.051 0.000 1.346 52 S CA 0.857 59.091 58.200 0.057 0.000 1.018 52 S CB 1.425 64.651 63.200 0.043 0.000 0.899 52 S HN 1.618 nan 8.310 nan 0.000 0.542 53 T N 0.262 114.831 114.554 0.025 0.000 2.829 53 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 53 T C -0.814 173.881 174.700 -0.009 0.000 0.999 53 T CA -1.129 60.940 62.100 -0.053 0.000 0.983 53 T CB 0.711 69.511 68.868 -0.113 0.000 0.968 53 T HN 0.617 nan 8.240 nan 0.000 0.446 54 N N 2.912 121.600 118.700 -0.020 0.000 2.479 54 N HA 0.404 5.144 4.740 -0.000 0.000 0.285 54 N C -0.985 174.537 175.510 0.020 0.000 1.075 54 N CA -0.564 52.510 53.050 0.040 0.000 0.967 54 N CB 1.046 39.575 38.487 0.069 0.000 1.137 54 N HN 0.675 nan 8.380 nan 0.000 0.472 55 N N 0.004 118.746 118.700 0.070 0.000 2.346 55 N HA 0.638 5.378 4.740 -0.000 0.000 0.289 55 N C 0.383 175.935 175.510 0.071 0.000 1.027 55 N CA -0.510 52.572 53.050 0.053 0.000 0.864 55 N CB 2.025 40.549 38.487 0.061 0.000 1.370 55 N HN 0.690 nan 8.380 nan 0.000 0.481 56 G N 0.771 109.591 108.800 0.034 0.000 2.645 56 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.239 56 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.239 56 G C 0.768 175.649 174.900 -0.032 0.000 1.331 56 G CA -0.021 45.081 45.100 0.003 0.000 0.890 56 G HN 0.604 nan 8.290 nan 0.000 0.572 57 I N -1.029 119.449 120.570 -0.153 0.000 2.236 57 I HA -0.096 4.074 4.170 -0.000 0.000 0.249 57 I C 1.966 177.884 176.117 -0.332 0.000 1.102 57 I CA 2.477 63.576 61.300 -0.334 0.000 1.365 57 I CB -0.174 37.441 38.000 -0.642 0.000 1.051 57 I HN 0.403 nan 8.210 nan 0.000 0.420 58 F N 0.207 120.199 119.950 0.069 0.000 2.654 58 F HA 0.297 4.824 4.527 -0.000 0.000 0.303 58 F C 0.732 176.728 175.800 0.327 0.000 1.099 58 F CA -0.626 57.441 58.000 0.111 0.000 1.270 58 F CB -0.393 38.663 39.000 0.094 0.000 1.024 58 F HN -0.063 nan 8.300 nan 0.000 0.548 59 Q N 0.846 120.840 119.800 0.324 0.000 2.452 59 Q HA -0.210 4.130 4.340 -0.000 0.000 0.318 59 Q C -0.241 175.938 176.000 0.299 0.000 1.386 59 Q CA 0.549 56.517 55.803 0.275 0.000 0.872 59 Q CB -1.933 26.965 28.738 0.266 0.000 1.151 59 Q HN 0.477 nan 8.270 nan 0.000 0.417 60 I N 0.368 121.101 120.570 0.271 0.000 2.496 60 I HA 0.071 4.240 4.170 -0.000 0.000 0.285 60 I C 1.055 177.288 176.117 0.193 0.000 1.080 60 I CA 0.166 61.597 61.300 0.217 0.000 1.404 60 I CB 1.201 39.322 38.000 0.202 0.000 1.403 60 I HN 0.109 nan 8.210 nan 0.000 0.539 61 S N 3.543 119.389 115.700 0.244 0.000 2.513 61 S HA 0.115 4.585 4.470 -0.000 0.000 0.276 61 S C 1.215 175.934 174.600 0.199 0.000 1.254 61 S CA -0.514 57.812 58.200 0.211 0.000 1.053 61 S CB 0.890 64.222 63.200 0.220 0.000 0.958 61 S HN 0.734 nan 8.310 nan 0.000 0.491 62 S N 4.981 120.751 115.700 0.118 0.000 2.547 62 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 62 S C 1.554 176.179 174.600 0.042 0.000 0.980 62 S CA 0.208 58.460 58.200 0.086 0.000 0.941 62 S CB -0.225 63.018 63.200 0.071 0.000 0.763 62 S HN 0.792 nan 8.310 nan 0.000 0.532 63 R N 0.408 120.928 120.500 0.034 0.000 2.189 63 R HA 0.202 4.542 4.340 -0.000 0.000 0.218 63 R C 2.421 178.660 176.300 -0.102 0.000 1.074 63 R CA 1.050 57.139 56.100 -0.017 0.000 0.991 63 R CB -0.023 30.274 30.300 -0.005 0.000 0.883 63 R HN 0.448 nan 8.270 nan 0.000 0.457 64 R N -2.125 118.276 120.500 -0.166 0.000 2.650 64 R HA 0.060 4.400 4.340 -0.000 0.000 0.212 64 R C 0.676 176.606 176.300 -0.616 0.000 0.904 64 R CA 0.040 55.834 56.100 -0.510 0.000 1.021 64 R CB 0.262 30.083 30.300 -0.799 0.000 1.519 64 R HN 0.054 nan 8.270 nan 0.000 0.639 65 W N -0.010 121.281 121.300 -0.014 0.000 2.842 65 W HA 0.273 4.933 4.660 -0.000 0.000 0.267 65 W C 0.428 176.941 176.519 -0.010 0.000 1.219 65 W CA -0.262 57.068 57.345 -0.024 0.000 1.458 65 W CB 0.701 30.144 29.460 -0.028 0.000 1.006 65 W HN 0.063 nan 8.180 nan 0.000 0.603 66 c N -0.887 117.820 118.600 0.179 0.000 3.154 66 c HA 0.780 5.350 4.570 -0.000 0.000 0.312 66 c C -0.415 173.718 174.090 0.072 0.000 1.349 66 c CA -1.508 54.892 56.329 0.119 0.000 1.518 66 c CB 1.587 44.186 42.510 0.148 0.000 1.934 66 c HN 0.134 nan 8.230 nan 0.000 0.462 67 R N 0.980 121.518 120.500 0.063 0.000 2.294 67 R HA 0.705 5.045 4.340 -0.000 0.000 0.319 67 R C -0.071 176.347 176.300 0.197 0.000 0.984 67 R CA 0.328 56.470 56.100 0.069 0.000 0.861 67 R CB 1.463 31.730 30.300 -0.056 0.000 1.104 67 R HN 1.086 nan 8.270 nan 0.000 0.451 68 T N 0.812 115.458 114.554 0.154 0.000 2.858 68 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 68 T C -0.182 174.598 174.700 0.132 0.000 1.052 68 T CA -0.941 61.258 62.100 0.164 0.000 1.009 68 T CB 1.132 70.065 68.868 0.108 0.000 1.241 68 T HN 0.334 nan 8.240 nan 0.000 0.542 69 L N 0.941 122.226 121.223 0.103 0.000 2.295 69 L HA 0.763 5.103 4.340 -0.000 0.000 0.285 69 L C -0.141 176.761 176.870 0.054 0.000 1.035 69 L CA -1.014 53.870 54.840 0.072 0.000 0.806 69 L CB 1.423 43.518 42.059 0.060 0.000 1.214 69 L HN 1.069 nan 8.230 nan 0.000 0.426 70 A N 2.105 124.952 122.820 0.045 0.000 2.483 70 A HA 0.448 4.768 4.320 -0.000 0.000 0.298 70 A C 0.060 177.662 177.584 0.030 0.000 1.052 70 A CA -0.203 51.859 52.037 0.042 0.000 0.978 70 A CB 1.094 20.120 19.000 0.043 0.000 1.506 70 A HN 0.638 nan 8.150 nan 0.000 0.388 71 S N 1.281 116.997 115.700 0.026 0.000 3.797 71 S HA -0.163 4.307 4.470 -0.000 0.000 0.374 71 S C 0.390 175.005 174.600 0.025 0.000 0.970 71 S CA 0.769 58.986 58.200 0.028 0.000 1.177 71 S CB -1.556 61.669 63.200 0.042 0.000 0.891 71 S HN 2.084 nan 8.310 nan 0.000 0.491 72 N N 1.395 120.102 118.700 0.013 0.000 2.424 72 N HA 0.674 5.414 4.740 -0.000 0.000 0.257 72 N C 0.426 175.927 175.510 -0.015 0.000 1.250 72 N CA 0.427 53.478 53.050 0.002 0.000 0.946 72 N CB 0.836 39.320 38.487 -0.004 0.000 1.175 72 N HN 0.700 nan 8.380 nan 0.000 0.477 73 G N -1.504 107.276 108.800 -0.033 0.000 2.523 73 G HA2 0.384 4.344 3.960 -0.000 0.000 0.291 73 G HA3 0.384 4.344 3.960 -0.000 0.000 0.291 73 G C -2.234 172.614 174.900 -0.086 0.000 1.450 73 G CA -0.872 44.190 45.100 -0.063 0.000 0.790 73 G HN 0.442 nan 8.290 nan 0.000 0.496 74 P HA -0.052 nan 4.420 nan 0.000 0.225 74 P C 0.639 177.852 177.300 -0.146 0.000 1.148 74 P CA 0.774 63.786 63.100 -0.148 0.000 0.779 74 P CB 0.015 31.590 31.700 -0.209 0.000 0.780 75 N N -0.214 118.401 118.700 -0.142 0.000 2.688 75 N HA -0.169 4.571 4.740 -0.000 0.000 0.258 75 N C 0.511 175.978 175.510 -0.072 0.000 1.016 75 N CA 0.238 53.236 53.050 -0.086 0.000 0.747 75 N CB -1.603 36.841 38.487 -0.072 0.000 0.895 75 N HN 0.150 nan 8.380 nan 0.000 0.543 76 L N -1.331 119.820 121.223 -0.121 0.000 2.275 76 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 76 L C 1.932 178.872 176.870 0.115 0.000 1.119 76 L CA 0.996 55.805 54.840 -0.051 0.000 0.790 76 L CB -0.225 41.712 42.059 -0.205 0.000 0.919 76 L HN 0.502 nan 8.230 nan 0.000 0.443 77 c N -0.778 117.931 118.600 0.181 0.000 2.697 77 c HA 0.160 4.730 4.570 -0.000 0.000 0.267 77 c C 1.266 175.393 174.090 0.063 0.000 1.278 77 c CA -0.422 56.001 56.329 0.155 0.000 1.708 77 c CB -1.059 41.569 42.510 0.197 0.000 1.860 77 c HN 0.499 nan 8.230 nan 0.000 0.589 78 R N -0.070 120.442 120.500 0.020 0.000 3.209 78 R HA -0.175 4.165 4.340 -0.000 0.000 0.252 78 R C -0.695 175.575 176.300 -0.050 0.000 0.958 78 R CA 0.533 56.614 56.100 -0.032 0.000 0.651 78 R CB -1.612 28.673 30.300 -0.025 0.000 1.142 78 R HN 0.649 nan 8.270 nan 0.000 0.441 79 I N -0.216 120.320 120.570 -0.057 0.000 2.787 79 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 79 I C -0.476 175.618 176.117 -0.038 0.000 1.365 79 I CA -1.059 60.217 61.300 -0.040 0.000 1.029 79 I CB 1.392 39.417 38.000 0.041 0.000 1.313 79 I HN 0.084 nan 8.210 nan 0.000 0.431 80 Y N 5.324 125.648 120.300 0.039 0.000 2.620 80 Y HA -0.023 4.527 4.550 -0.000 0.000 0.330 80 Y C 1.616 177.544 175.900 0.046 0.000 1.186 80 Y CA -0.201 57.922 58.100 0.038 0.000 1.467 80 Y CB 0.764 39.243 38.460 0.031 0.000 1.262 80 Y HN 0.680 nan 8.280 nan 0.000 0.550 81 c N 0.957 119.699 118.600 0.236 0.000 2.403 81 c HA -0.250 4.320 4.570 -0.000 0.000 0.277 81 c C 2.810 176.975 174.090 0.125 0.000 1.248 81 c CA 1.907 58.328 56.329 0.153 0.000 1.762 81 c CB -1.034 41.550 42.510 0.124 0.000 2.014 81 c HN 1.019 nan 8.230 nan 0.000 0.486 82 T N -0.485 114.142 114.554 0.123 0.000 2.929 82 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 82 T C 1.018 175.762 174.700 0.075 0.000 1.085 82 T CA 1.783 63.924 62.100 0.068 0.000 1.125 82 T CB -0.467 68.409 68.868 0.013 0.000 0.874 82 T HN 0.575 nan 8.240 nan 0.000 0.494 83 D N 0.024 120.494 120.400 0.116 0.000 2.348 83 D HA 0.108 4.748 4.640 -0.000 0.000 0.216 83 D C 1.555 177.900 176.300 0.075 0.000 0.970 83 D CA 0.396 54.456 54.000 0.100 0.000 0.889 83 D CB 0.010 40.889 40.800 0.132 0.000 0.912 83 D HN 0.392 nan 8.370 nan 0.000 0.524 84 L N 0.177 121.446 121.223 0.077 0.000 2.599 84 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 84 L C 0.930 177.823 176.870 0.037 0.000 1.141 84 L CA 0.231 55.106 54.840 0.059 0.000 0.877 84 L CB 0.069 42.176 42.059 0.081 0.000 1.009 84 L HN 0.117 nan 8.230 nan 0.000 0.447 85 L N -0.586 120.660 121.223 0.039 0.000 2.728 85 L HA 0.155 4.495 4.340 -0.000 0.000 0.235 85 L C 0.659 177.546 176.870 0.028 0.000 1.197 85 L CA -0.177 54.680 54.840 0.028 0.000 0.992 85 L CB -0.484 41.592 42.059 0.028 0.000 1.263 85 L HN 0.236 nan 8.230 nan 0.000 0.484 86 N N 0.506 119.225 118.700 0.031 0.000 2.513 86 N HA 0.031 4.771 4.740 -0.000 0.000 0.274 86 N C 0.616 176.156 175.510 0.050 0.000 1.189 86 N CA -0.042 53.030 53.050 0.038 0.000 0.975 86 N CB 1.234 39.747 38.487 0.043 0.000 1.157 86 N HN 0.022 nan 8.380 nan 0.000 0.465 87 N N 0.571 119.301 118.700 0.051 0.000 2.166 87 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 87 N C -0.321 175.271 175.510 0.137 0.000 1.019 87 N CA 0.937 54.027 53.050 0.068 0.000 0.856 87 N CB -0.165 38.333 38.487 0.019 0.000 0.993 87 N HN 0.576 nan 8.380 nan 0.000 0.426 88 D N 0.371 120.840 120.400 0.115 0.000 2.343 88 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 88 D C 0.938 177.309 176.300 0.119 0.000 1.187 88 D CA -0.047 54.044 54.000 0.152 0.000 0.875 88 D CB 0.753 41.627 40.800 0.123 0.000 1.136 88 D HN 0.088 nan 8.370 nan 0.000 0.469 89 L N 4.196 125.493 121.223 0.123 0.000 2.551 89 L HA -0.115 4.225 4.340 -0.000 0.000 0.228 89 L C 2.485 179.222 176.870 -0.222 0.000 1.153 89 L CA 0.378 55.165 54.840 -0.087 0.000 0.851 89 L CB -0.373 41.554 42.059 -0.220 0.000 0.959 89 L HN 0.482 nan 8.230 nan 0.000 0.451 90 K N -0.031 120.334 120.400 -0.060 0.000 2.074 90 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 90 K C 1.094 177.609 176.600 -0.142 0.000 1.048 90 K CA 1.961 58.170 56.287 -0.130 0.000 0.926 90 K CB -0.307 32.309 32.500 0.194 0.000 0.713 90 K HN 0.232 nan 8.250 nan 0.000 0.444 91 D N 0.733 121.102 120.400 -0.051 0.000 2.183 91 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 91 D C 1.944 178.233 176.300 -0.020 0.000 0.969 91 D CA 0.982 54.968 54.000 -0.023 0.000 0.842 91 D CB 0.030 40.841 40.800 0.020 0.000 0.957 91 D HN 0.259 nan 8.370 nan 0.000 0.484 92 S N 0.431 116.117 115.700 -0.024 0.000 2.387 92 S HA -0.039 4.431 4.470 -0.000 0.000 0.226 92 S C 2.062 176.741 174.600 0.133 0.000 1.026 92 S CA 0.273 58.522 58.200 0.082 0.000 0.972 92 S CB 0.178 63.378 63.200 0.000 0.000 0.814 92 S HN 0.217 nan 8.310 nan 0.000 0.477 93 I N 1.312 121.835 120.570 -0.077 0.000 2.202 93 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 93 I C 2.267 178.216 176.117 -0.279 0.000 1.091 93 I CA 1.098 62.245 61.300 -0.255 0.000 1.368 93 I CB -1.396 36.170 38.000 -0.724 0.000 1.058 93 I HN 0.156 nan 8.210 nan 0.000 0.410 94 V N 0.463 120.248 119.914 -0.216 0.000 2.343 94 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 94 V C 2.768 178.794 176.094 -0.113 0.000 1.051 94 V CA 1.926 64.130 62.300 -0.160 0.000 1.036 94 V CB -0.572 31.198 31.823 -0.088 0.000 0.654 94 V HN 0.588 nan 8.190 nan 0.000 0.451 95 c N -0.034 118.527 118.600 -0.065 0.000 2.475 95 c HA 0.082 4.652 4.570 -0.000 0.000 0.279 95 c C 3.060 177.070 174.090 -0.132 0.000 1.322 95 c CA 0.525 56.822 56.329 -0.054 0.000 1.734 95 c CB -1.120 41.401 42.510 0.018 0.000 2.005 95 c HN 0.582 nan 8.230 nan 0.000 0.495 96 A N 0.395 123.172 122.820 -0.072 0.000 1.908 96 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 96 A C 2.187 179.737 177.584 -0.055 0.000 1.181 96 A CA 2.095 54.102 52.037 -0.051 0.000 0.627 96 A CB -0.667 18.155 19.000 -0.297 0.000 0.818 96 A HN 0.664 nan 8.150 nan 0.000 0.445 97 M N -0.873 118.633 119.600 -0.156 0.000 2.149 97 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 97 M C 2.233 178.546 176.300 0.022 0.000 1.064 97 M CA 2.147 57.392 55.300 -0.092 0.000 1.102 97 M CB -0.288 32.094 32.600 -0.364 0.000 1.369 97 M HN 0.519 nan 8.290 nan 0.000 0.408 98 K N 1.229 121.590 120.400 -0.065 0.000 2.062 98 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 98 K C 1.611 178.100 176.600 -0.186 0.000 1.051 98 K CA 1.233 57.489 56.287 -0.051 0.000 0.941 98 K CB -0.138 32.360 32.500 -0.004 0.000 0.719 98 K HN 0.235 nan 8.250 nan 0.000 0.440 99 I N 1.540 121.821 120.570 -0.482 0.000 2.118 99 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 99 I C 2.262 178.176 176.117 -0.337 0.000 1.070 99 I CA 1.544 62.373 61.300 -0.785 0.000 1.327 99 I CB -0.548 36.747 38.000 -1.175 0.000 1.034 99 I HN 0.156 nan 8.210 nan 0.000 0.405 100 V N -1.406 118.470 119.914 -0.064 0.000 3.026 100 V HA -0.239 3.881 4.120 -0.000 0.000 0.265 100 V C 1.940 178.069 176.094 0.059 0.000 1.121 100 V CA 1.439 63.770 62.300 0.052 0.000 1.142 100 V CB -0.981 30.955 31.823 0.189 0.000 0.730 100 V HN 0.490 nan 8.190 nan 0.000 0.503 101 Q N 0.215 120.040 119.800 0.042 0.000 2.435 101 Q HA 0.052 4.392 4.340 -0.000 0.000 0.207 101 Q C 0.806 176.814 176.000 0.015 0.000 0.956 101 Q CA 0.409 56.233 55.803 0.034 0.000 0.917 101 Q CB 0.079 28.850 28.738 0.055 0.000 0.997 101 Q HN 0.719 nan 8.270 nan 0.000 0.497 102 E N 0.392 120.585 120.200 -0.012 0.000 2.392 102 E HA -0.014 4.335 4.350 -0.000 0.000 0.256 102 E C -1.797 174.815 176.600 0.020 0.000 1.145 102 E CA -1.449 54.953 56.400 0.003 0.000 0.929 102 E CB 0.135 29.820 29.700 -0.026 0.000 0.998 102 E HN -0.036 nan 8.360 nan 0.000 0.442 103 P HA -0.070 nan 4.420 nan 0.000 0.222 103 P C 1.197 178.535 177.300 0.063 0.000 1.147 103 P CA 0.930 64.056 63.100 0.044 0.000 0.790 103 P CB 0.201 31.928 31.700 0.044 0.000 0.780 104 L N -2.486 118.789 121.223 0.086 0.000 2.395 104 L HA 0.080 4.420 4.340 -0.000 0.000 0.218 104 L C 1.698 178.627 176.870 0.098 0.000 1.130 104 L CA 0.663 55.570 54.840 0.112 0.000 0.826 104 L CB -1.214 40.946 42.059 0.168 0.000 0.941 104 L HN 0.129 nan 8.230 nan 0.000 0.451 105 G N 0.374 109.217 108.800 0.071 0.000 2.596 105 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.295 105 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.295 105 G C 0.485 175.311 174.900 -0.123 0.000 1.240 105 G CA 0.200 45.340 45.100 0.066 0.000 0.985 105 G HN 0.053 nan 8.290 nan 0.000 0.555 106 L N 2.649 123.492 121.223 -0.632 0.000 2.275 106 L HA 0.149 4.489 4.340 -0.000 0.000 0.215 106 L C 3.190 179.705 176.870 -0.590 0.000 1.119 106 L CA 2.411 56.562 54.840 -1.148 0.000 0.790 106 L CB -1.318 39.038 42.059 -2.839 0.000 0.919 106 L HN 0.926 nan 8.230 nan 0.000 0.443 107 G N -2.335 106.347 108.800 -0.195 0.000 2.564 107 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.216 107 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.216 107 G C 1.491 176.504 174.900 0.188 0.000 1.124 107 G CA 0.271 45.524 45.100 0.255 0.000 0.764 107 G HN 0.410 nan 8.290 nan 0.000 0.550 108 Y N -0.164 120.139 120.300 0.005 0.000 2.352 108 Y HA 0.072 4.622 4.550 -0.000 0.000 0.292 108 Y C 0.943 176.759 175.900 -0.140 0.000 1.136 108 Y CA -0.023 57.997 58.100 -0.132 0.000 1.227 108 Y CB 0.168 38.395 38.460 -0.388 0.000 0.991 108 Y HN 0.152 nan 8.280 nan 0.000 0.545 109 W N 1.810 123.097 121.300 -0.021 0.000 2.335 109 W HA 0.148 4.808 4.660 -0.000 0.000 0.307 109 W C 1.291 177.785 176.519 -0.041 0.000 1.117 109 W CA -0.683 56.644 57.345 -0.029 0.000 1.228 109 W CB 1.022 30.491 29.460 0.015 0.000 1.240 109 W HN 0.149 nan 8.180 nan 0.000 0.468 110 E N 3.118 123.340 120.200 0.037 0.000 2.070 110 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 110 E C 2.132 178.670 176.600 -0.103 0.000 1.004 110 E CA 2.203 58.505 56.400 -0.163 0.000 0.805 110 E CB 0.161 29.787 29.700 -0.123 0.000 0.744 110 E HN 0.541 nan 8.360 nan 0.000 0.451 111 A N 0.383 123.297 122.820 0.156 0.000 1.917 111 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 111 A C 1.884 179.591 177.584 0.205 0.000 1.182 111 A CA 1.663 53.855 52.037 0.258 0.000 0.633 111 A CB -1.215 18.000 19.000 0.359 0.000 0.819 111 A HN 0.712 nan 8.150 nan 0.000 0.448 112 W N 0.208 121.524 121.300 0.028 0.000 2.518 112 W HA -0.009 4.651 4.660 -0.000 0.000 0.273 112 W C 2.335 178.800 176.519 -0.091 0.000 1.247 112 W CA 1.171 58.484 57.345 -0.054 0.000 1.288 112 W CB 0.029 29.416 29.460 -0.122 0.000 1.107 112 W HN 0.210 nan 8.180 nan 0.000 0.586 113 R N -1.048 119.477 120.500 0.041 0.000 2.066 113 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 113 R C 1.717 177.863 176.300 -0.257 0.000 1.131 113 R CA 1.891 57.899 56.100 -0.154 0.000 0.955 113 R CB -0.931 29.238 30.300 -0.218 0.000 0.851 113 R HN 0.390 nan 8.270 nan 0.000 0.432 114 H N -2.046 116.857 119.070 -0.277 0.000 2.548 114 H HA 0.034 4.590 4.556 -0.000 0.000 0.268 114 H C 0.637 175.528 175.328 -0.728 0.000 0.975 114 H CA 0.609 56.368 56.048 -0.482 0.000 1.195 114 H CB 0.361 29.800 29.762 -0.538 0.000 1.397 114 H HN 0.396 nan 8.280 nan 0.000 0.572 115 H N -3.275 115.624 119.070 -0.285 0.000 3.680 115 H HA 0.207 4.763 4.556 -0.000 0.000 0.260 115 H C 0.842 175.894 175.328 -0.460 0.000 1.183 115 H CA -0.006 55.729 56.048 -0.521 0.000 1.159 115 H CB 0.910 29.927 29.762 -1.242 0.000 1.567 115 H HN 0.201 nan 8.280 nan 0.000 0.648 116 c N -0.598 117.733 118.600 -0.449 0.000 3.484 116 c HA 0.126 4.696 4.570 -0.000 0.000 0.543 116 c C 0.862 174.506 174.090 -0.744 0.000 1.395 116 c CA -0.147 55.872 56.329 -0.518 0.000 2.412 116 c CB 0.245 42.343 42.510 -0.687 0.000 3.532 116 c HN 0.457 nan 8.230 nan 0.000 0.584 117 Q N 0.874 119.989 119.800 -1.141 0.000 2.373 117 Q HA 0.398 4.738 4.340 -0.000 0.000 0.255 117 Q C 1.087 176.846 176.000 -0.401 0.000 0.980 117 Q CA 1.292 56.523 55.803 -0.953 0.000 0.882 117 Q CB 0.450 28.613 28.738 -0.957 0.000 1.249 117 Q HN 0.711 nan 8.270 nan 0.000 0.438 118 G N 2.563 111.227 108.800 -0.226 0.000 2.143 118 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 118 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 118 G C -0.192 174.659 174.900 -0.081 0.000 0.991 118 G CA 0.539 45.569 45.100 -0.116 0.000 0.689 118 G HN 0.596 nan 8.290 nan 0.000 0.522 119 R N -0.895 119.559 120.500 -0.076 0.000 2.888 119 R HA 0.555 4.895 4.340 -0.000 0.000 0.264 119 R C -1.321 174.993 176.300 0.022 0.000 1.045 119 R CA -0.918 55.169 56.100 -0.022 0.000 0.962 119 R CB 0.970 31.263 30.300 -0.011 0.000 1.210 119 R HN 0.114 nan 8.270 nan 0.000 0.479 120 D N 0.715 121.139 120.400 0.041 0.000 2.295 120 D HA 0.190 4.830 4.640 -0.000 0.000 0.248 120 D C -0.231 176.137 176.300 0.113 0.000 1.154 120 D CA -0.082 53.956 54.000 0.063 0.000 0.857 120 D CB 1.016 41.839 40.800 0.039 0.000 1.117 120 D HN 0.166 nan 8.370 nan 0.000 0.468 121 L N 2.748 124.070 121.223 0.165 0.000 2.966 121 L HA 0.110 4.450 4.340 -0.000 0.000 0.262 121 L C 2.006 179.053 176.870 0.295 0.000 1.165 121 L CA 0.305 55.333 54.840 0.314 0.000 0.978 121 L CB -0.288 41.965 42.059 0.324 0.000 1.337 121 L HN 0.534 nan 8.230 nan 0.000 0.563 122 S N -1.981 113.822 115.700 0.171 0.000 2.469 122 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 122 S C 1.484 176.146 174.600 0.104 0.000 0.998 122 S CA 1.002 59.287 58.200 0.141 0.000 0.957 122 S CB -0.241 63.015 63.200 0.093 0.000 0.764 122 S HN 0.341 nan 8.310 nan 0.000 0.514 123 D N 0.690 121.113 120.400 0.038 0.000 2.263 123 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 123 D C 0.907 177.150 176.300 -0.096 0.000 0.971 123 D CA 0.716 54.664 54.000 -0.086 0.000 0.867 123 D CB -0.268 40.400 40.800 -0.220 0.000 0.929 123 D HN 0.674 nan 8.370 nan 0.000 0.492 124 W N 0.286 121.619 121.300 0.055 0.000 2.678 124 W HA -0.033 4.627 4.660 -0.000 0.000 0.256 124 W C 1.915 178.480 176.519 0.076 0.000 1.280 124 W CA 0.272 57.660 57.345 0.071 0.000 1.345 124 W CB 0.374 29.900 29.460 0.110 0.000 1.118 124 W HN -0.120 nan 8.180 nan 0.000 0.629 125 V N -4.205 115.869 119.914 0.265 0.000 3.477 125 V HA 0.179 4.299 4.120 -0.000 0.000 0.297 125 V C 0.203 176.357 176.094 0.101 0.000 1.433 125 V CA -0.285 62.121 62.300 0.176 0.000 1.052 125 V CB -0.421 31.503 31.823 0.170 0.000 0.895 125 V HN -0.253 nan 8.190 nan 0.000 0.438 126 D N 2.899 123.342 120.400 0.071 0.000 2.525 126 D HA 0.326 4.966 4.640 -0.000 0.000 0.235 126 D C 1.375 177.688 176.300 0.023 0.000 1.137 126 D CA 2.142 56.161 54.000 0.032 0.000 0.868 126 D CB 0.943 41.743 40.800 0.001 0.000 1.180 126 D HN 0.751 nan 8.370 nan 0.000 0.465 127 G N 2.119 110.930 108.800 0.018 0.000 2.350 127 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.298 127 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.298 127 G C 1.024 175.933 174.900 0.015 0.000 1.037 127 G CA 0.169 45.276 45.100 0.011 0.000 1.074 127 G HN 0.607 nan 8.290 nan 0.000 0.511 128 c N -0.745 117.866 118.600 0.019 0.000 2.598 128 c HA 0.227 4.796 4.570 -0.000 0.000 0.291 128 c C 1.724 175.812 174.090 -0.003 0.000 1.437 128 c CA 0.486 56.824 56.329 0.015 0.000 1.864 128 c CB -0.412 42.112 42.510 0.024 0.000 2.068 128 c HN 0.691 nan 8.230 nan 0.000 0.618 129 D N 0.000 120.392 120.400 -0.014 0.000 6.856 129 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 129 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 129 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683