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 1nl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANKGFLXXVR KGNLXRXcLX XPcSRXXAFX ALXSLSATDA FWAKYTAcES DATA SEQUENCE ARNPREKLNE cLEGNcAEGV GMNYRGNVSV TRSGIEcQLW RSRYPHKPEI DATA SEQUENCE NSTTHPGADL RENFcRNPDG SITGPWcYTT SPTLRREEcS VPVcGQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.081 52.037 0.073 0.000 0.836 1 A CB 0.000 19.047 19.000 0.079 0.000 0.831 2 N N 1.209 119.936 118.700 0.045 0.000 2.816 2 N HA 0.481 5.221 4.740 -0.000 0.000 0.236 2 N C -1.188 174.345 175.510 0.038 0.000 1.076 2 N CA -0.029 53.041 53.050 0.034 0.000 0.902 2 N CB 0.865 39.365 38.487 0.022 0.000 1.149 2 N HN 0.542 nan 8.380 nan 0.000 0.506 3 K N 0.317 120.744 120.400 0.045 0.000 3.218 3 K HA 0.366 4.686 4.320 -0.000 0.000 0.187 3 K C 0.051 176.690 176.600 0.064 0.000 1.186 3 K CA -0.425 55.892 56.287 0.051 0.000 0.827 3 K CB 1.054 33.584 32.500 0.049 0.000 1.083 3 K HN 0.486 nan 8.250 nan 0.000 0.583 4 G N 0.107 108.954 108.800 0.079 0.000 3.382 4 G HA2 0.451 4.411 3.960 -0.000 0.000 0.183 4 G HA3 0.451 4.411 3.960 -0.000 0.000 0.183 4 G C -1.391 173.631 174.900 0.203 0.000 1.246 4 G CA -0.322 44.848 45.100 0.117 0.000 0.828 4 G HN 0.189 nan 8.290 nan 0.000 0.728 5 F N 0.277 120.231 119.950 0.006 0.000 3.020 5 F HA 0.619 5.146 4.527 -0.000 0.000 0.389 5 F C -0.776 175.026 175.800 0.003 0.000 1.265 5 F CA -0.563 57.440 58.000 0.005 0.000 1.195 5 F CB 0.112 39.114 39.000 0.005 0.000 2.250 5 F HN 0.492 nan 8.300 nan 0.000 0.627 10 R N 1.688 122.183 120.500 -0.009 0.000 2.490 10 R HA 0.440 4.780 4.340 -0.000 0.000 0.278 10 R C 0.251 176.540 176.300 -0.017 0.000 1.069 10 R CA -0.464 55.631 56.100 -0.009 0.000 1.080 10 R CB 1.002 31.302 30.300 -0.001 0.000 1.030 10 R HN 0.227 nan 8.270 nan 0.000 0.491 11 K N 1.011 121.398 120.400 -0.022 0.000 2.527 11 K HA -0.038 4.282 4.320 -0.000 0.000 0.278 11 K C 0.151 176.728 176.600 -0.038 0.000 0.981 11 K CA 0.278 56.545 56.287 -0.033 0.000 1.009 11 K CB 0.426 32.905 32.500 -0.035 0.000 0.895 11 K HN 0.786 nan 8.250 nan 0.000 0.493 12 G N 2.462 111.230 108.800 -0.052 0.000 2.491 12 G HA2 0.031 3.991 3.960 -0.000 0.000 0.242 12 G HA3 0.031 3.991 3.960 -0.000 0.000 0.242 12 G C -0.637 174.225 174.900 -0.064 0.000 1.266 12 G CA -0.428 44.638 45.100 -0.057 0.000 0.844 12 G HN 0.783 nan 8.290 nan 0.000 0.571 13 N N 1.555 120.221 118.700 -0.057 0.000 2.519 13 N HA 0.145 4.885 4.740 -0.000 0.000 0.291 13 N C -0.485 174.986 175.510 -0.066 0.000 1.107 13 N CA -0.647 52.367 53.050 -0.059 0.000 0.904 13 N CB 2.140 40.606 38.487 -0.035 0.000 1.500 13 N HN 0.309 nan 8.380 nan 0.000 0.510 23 c N -1.023 117.764 118.600 0.313 0.000 3.241 23 c HA 0.895 5.465 4.570 -0.000 0.000 0.312 23 c C 0.262 174.448 174.090 0.161 0.000 1.350 23 c CA -0.049 56.379 56.329 0.166 0.000 1.415 23 c CB 1.420 44.001 42.510 0.119 0.000 1.770 23 c HN 0.866 nan 8.230 nan 0.000 0.466 24 S N 1.479 117.225 115.700 0.076 0.000 2.632 24 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 24 S C 0.166 174.560 174.600 -0.344 0.000 1.260 24 S CA -0.402 57.777 58.200 -0.035 0.000 1.010 24 S CB 0.682 63.846 63.200 -0.060 0.000 0.965 24 S HN 1.147 nan 8.310 nan 0.000 0.534 35 L N 1.684 123.018 121.223 0.185 0.000 2.156 35 L HA 0.191 4.531 4.340 -0.000 0.000 0.208 35 L C 2.479 179.443 176.870 0.157 0.000 1.095 35 L CA 2.587 57.581 54.840 0.256 0.000 0.770 35 L CB -0.835 41.333 42.059 0.180 0.000 0.914 35 L HN 0.941 nan 8.230 nan 0.000 0.439 36 S N -0.692 115.072 115.700 0.106 0.000 2.356 36 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 36 S C 2.162 176.821 174.600 0.099 0.000 1.032 36 S CA 1.202 59.454 58.200 0.085 0.000 1.005 36 S CB -0.407 62.828 63.200 0.058 0.000 0.867 36 S HN 0.638 nan 8.310 nan 0.000 0.449 37 A N 0.427 123.298 122.820 0.086 0.000 1.930 37 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 37 A C 2.350 180.036 177.584 0.169 0.000 1.175 37 A CA 2.157 54.252 52.037 0.095 0.000 0.627 37 A CB -1.457 17.564 19.000 0.035 0.000 0.815 37 A HN 0.592 nan 8.150 nan 0.000 0.443 38 T N 0.274 114.936 114.554 0.179 0.000 2.746 38 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 38 T C 1.506 176.392 174.700 0.310 0.000 1.039 38 T CA 1.484 63.748 62.100 0.272 0.000 1.142 38 T CB -0.393 68.682 68.868 0.345 0.000 0.866 38 T HN 0.445 nan 8.240 nan 0.000 0.444 39 D N 1.299 121.834 120.400 0.225 0.000 2.117 39 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 39 D C 2.373 178.801 176.300 0.214 0.000 0.987 39 D CA 1.252 55.377 54.000 0.209 0.000 0.829 39 D CB -0.427 40.452 40.800 0.131 0.000 0.961 39 D HN 0.399 nan 8.370 nan 0.000 0.460 40 A N 0.544 123.473 122.820 0.182 0.000 1.877 40 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 40 A C 2.131 179.820 177.584 0.175 0.000 1.186 40 A CA 1.065 53.187 52.037 0.141 0.000 0.620 40 A CB -1.052 18.019 19.000 0.117 0.000 0.822 40 A HN 0.248 nan 8.150 nan 0.000 0.443 41 F N -0.770 119.260 119.950 0.134 0.000 2.134 41 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 41 F C 2.189 178.119 175.800 0.217 0.000 1.097 41 F CA 1.614 59.707 58.000 0.154 0.000 1.264 41 F CB -0.356 38.741 39.000 0.162 0.000 1.001 41 F HN 0.534 nan 8.300 nan 0.000 0.479 42 W N 0.930 122.249 121.300 0.032 0.000 2.358 42 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 42 W C 2.301 178.781 176.519 -0.065 0.000 1.208 42 W CA 1.681 58.997 57.345 -0.048 0.000 1.274 42 W CB -0.444 29.045 29.460 0.049 0.000 1.138 42 W HN 0.161 nan 8.180 nan 0.000 0.515 43 A N 0.805 123.607 122.820 -0.031 0.000 1.902 43 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 43 A C 1.925 179.387 177.584 -0.204 0.000 1.181 43 A CA 2.057 54.033 52.037 -0.102 0.000 0.623 43 A CB -0.720 18.278 19.000 -0.005 0.000 0.818 43 A HN 0.323 nan 8.150 nan 0.000 0.443 44 K N -1.844 118.420 120.400 -0.226 0.000 2.057 44 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 44 K C 1.989 178.362 176.600 -0.380 0.000 1.050 44 K CA 1.553 57.685 56.287 -0.258 0.000 0.935 44 K CB -0.394 31.975 32.500 -0.218 0.000 0.715 44 K HN 0.608 nan 8.250 nan 0.000 0.439 45 Y N 2.157 122.004 120.300 -0.756 0.000 2.097 45 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 45 Y C 2.598 178.115 175.900 -0.638 0.000 1.152 45 Y CA 2.370 59.990 58.100 -0.800 0.000 1.136 45 Y CB -0.549 37.235 38.460 -1.127 0.000 0.975 45 Y HN 0.185 nan 8.280 nan 0.000 0.498 46 T N -1.666 112.557 114.554 -0.551 0.000 2.867 46 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 46 T C 1.966 176.477 174.700 -0.316 0.000 1.057 46 T CA 0.966 62.791 62.100 -0.459 0.000 1.136 46 T CB -0.899 67.688 68.868 -0.468 0.000 0.874 46 T HN 0.389 nan 8.240 nan 0.000 0.466 47 A N 0.068 122.725 122.820 -0.272 0.000 2.121 47 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 47 A C 2.207 179.678 177.584 -0.188 0.000 1.154 47 A CA 0.974 52.903 52.037 -0.179 0.000 0.679 47 A CB -0.921 17.999 19.000 -0.133 0.000 0.795 47 A HN 0.703 nan 8.150 nan 0.000 0.458 48 c N -0.338 118.099 118.600 -0.271 0.000 3.000 48 c HA 0.195 4.765 4.570 -0.000 0.000 0.286 48 c C 2.082 175.986 174.090 -0.310 0.000 1.343 48 c CA -0.010 56.166 56.329 -0.254 0.000 1.742 48 c CB -1.078 41.281 42.510 -0.252 0.000 2.200 48 c HN 0.870 nan 8.230 nan 0.000 0.621 49 E N 2.184 122.170 120.200 -0.357 0.000 2.187 49 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 49 E C 1.548 178.019 176.600 -0.215 0.000 1.004 49 E CA 2.064 58.253 56.400 -0.352 0.000 0.813 49 E CB -0.109 29.438 29.700 -0.255 0.000 0.736 49 E HN 0.637 nan 8.360 nan 0.000 0.468 50 S N -0.937 114.669 115.700 -0.158 0.000 2.574 50 S HA 0.556 5.026 4.470 -0.000 0.000 0.242 50 S C 0.645 175.188 174.600 -0.094 0.000 0.982 50 S CA -0.225 57.913 58.200 -0.104 0.000 0.977 50 S CB 1.221 64.375 63.200 -0.076 0.000 0.814 50 S HN 0.412 nan 8.310 nan 0.000 0.464 51 A N 1.051 123.801 122.820 -0.117 0.000 2.594 51 A HA 0.466 4.786 4.320 -0.000 0.000 0.292 51 A C 1.575 179.102 177.584 -0.095 0.000 1.026 51 A CA -0.562 51.421 52.037 -0.090 0.000 0.983 51 A CB 0.095 19.044 19.000 -0.086 0.000 1.233 51 A HN 0.252 nan 8.150 nan 0.000 0.519 52 R N 0.710 121.146 120.500 -0.106 0.000 2.120 52 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 52 R C -0.540 175.730 176.300 -0.051 0.000 1.123 52 R CA 0.981 57.024 56.100 -0.095 0.000 0.975 52 R CB -0.558 29.684 30.300 -0.096 0.000 0.866 52 R HN 0.668 nan 8.270 nan 0.000 0.446 53 N N 0.391 119.067 118.700 -0.040 0.000 2.225 53 N HA 0.281 5.021 4.740 -0.000 0.000 0.298 53 N C -2.620 172.878 175.510 -0.020 0.000 1.076 53 N CA -1.285 51.751 53.050 -0.023 0.000 0.792 53 N CB 2.463 40.941 38.487 -0.015 0.000 1.498 53 N HN -0.101 nan 8.380 nan 0.000 0.474 54 P HA 0.170 nan 4.420 nan 0.000 0.277 54 P C 0.363 177.658 177.300 -0.009 0.000 1.276 54 P CA -0.382 62.712 63.100 -0.008 0.000 0.788 54 P CB 1.195 32.892 31.700 -0.006 0.000 1.114 55 R N 0.460 120.960 120.500 -0.002 0.000 2.120 55 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 55 R C 1.849 178.149 176.300 -0.000 0.000 1.123 55 R CA 1.912 58.013 56.100 0.002 0.000 0.975 55 R CB -1.086 29.220 30.300 0.011 0.000 0.866 55 R HN 0.402 nan 8.270 nan 0.000 0.446 56 E N 0.166 120.365 120.200 -0.002 0.000 2.153 56 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 56 E C 1.663 178.258 176.600 -0.009 0.000 0.988 56 E CA 1.338 57.736 56.400 -0.003 0.000 0.811 56 E CB -0.163 29.535 29.700 -0.003 0.000 0.746 56 E HN 0.354 nan 8.360 nan 0.000 0.466 57 K N 0.297 120.688 120.400 -0.014 0.000 2.062 57 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 57 K C 2.012 178.594 176.600 -0.030 0.000 1.051 57 K CA 0.759 57.034 56.287 -0.021 0.000 0.941 57 K CB -0.105 32.380 32.500 -0.024 0.000 0.719 57 K HN 0.118 nan 8.250 nan 0.000 0.440 58 L N 1.887 123.091 121.223 -0.032 0.000 2.046 58 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 58 L C 1.393 178.246 176.870 -0.029 0.000 1.077 58 L CA 1.888 56.701 54.840 -0.045 0.000 0.747 58 L CB -0.771 41.264 42.059 -0.041 0.000 0.896 58 L HN 0.249 nan 8.230 nan 0.000 0.432 59 N N -0.852 117.842 118.700 -0.009 0.000 2.166 59 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 59 N C 1.751 177.256 175.510 -0.009 0.000 1.019 59 N CA 1.159 54.209 53.050 0.001 0.000 0.856 59 N CB -0.093 38.399 38.487 0.008 0.000 0.993 59 N HN 0.551 nan 8.380 nan 0.000 0.426 60 E N 0.825 121.017 120.200 -0.014 0.000 2.047 60 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 60 E C 2.168 178.755 176.600 -0.022 0.000 0.987 60 E CA 0.877 57.269 56.400 -0.015 0.000 0.799 60 E CB -0.147 29.546 29.700 -0.012 0.000 0.752 60 E HN 0.344 nan 8.360 nan 0.000 0.449 61 c N 0.614 119.195 118.600 -0.032 0.000 2.413 61 c HA -0.125 4.445 4.570 -0.000 0.000 0.276 61 c C 2.649 176.706 174.090 -0.055 0.000 1.236 61 c CA 0.899 57.201 56.329 -0.044 0.000 1.735 61 c CB -1.192 41.276 42.510 -0.069 0.000 2.031 61 c HN 0.502 nan 8.230 nan 0.000 0.474 62 L N 0.578 121.768 121.223 -0.055 0.000 2.083 62 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 62 L C 2.660 179.509 176.870 -0.035 0.000 1.083 62 L CA 2.000 56.810 54.840 -0.049 0.000 0.752 62 L CB -0.844 41.210 42.059 -0.009 0.000 0.899 62 L HN 0.379 nan 8.230 nan 0.000 0.433 63 E N 0.827 121.010 120.200 -0.029 0.000 2.153 63 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 63 E C 1.532 178.086 176.600 -0.077 0.000 0.988 63 E CA 1.083 57.460 56.400 -0.039 0.000 0.811 63 E CB -0.267 29.414 29.700 -0.031 0.000 0.746 63 E HN 0.396 nan 8.360 nan 0.000 0.466 64 G N 0.232 108.990 108.800 -0.069 0.000 2.153 64 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 64 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 64 G C 0.764 175.573 174.900 -0.151 0.000 0.994 64 G CA 0.568 45.609 45.100 -0.099 0.000 0.698 64 G HN 0.308 nan 8.290 nan 0.000 0.521 65 N N -0.347 118.307 118.700 -0.077 0.000 2.494 65 N HA 0.061 4.801 4.740 -0.000 0.000 0.182 65 N C 1.286 176.896 175.510 0.167 0.000 1.076 65 N CA 1.338 54.367 53.050 -0.035 0.000 0.908 65 N CB -0.147 38.324 38.487 -0.028 0.000 0.967 65 N HN 0.956 nan 8.380 nan 0.000 0.449 66 c N -1.803 116.900 118.600 0.172 0.000 2.889 66 c HA 0.891 5.461 4.570 -0.000 0.000 0.307 66 c C 0.057 174.264 174.090 0.195 0.000 1.251 66 c CA -1.693 54.741 56.329 0.175 0.000 1.593 66 c CB 0.984 43.533 42.510 0.066 0.000 2.104 66 c HN 0.195 nan 8.230 nan 0.000 0.476 67 A N 1.016 123.890 122.820 0.089 0.000 2.289 67 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 67 A C -0.234 177.360 177.584 0.015 0.000 1.208 67 A CA 0.121 52.188 52.037 0.049 0.000 0.845 67 A CB 0.405 19.375 19.000 -0.051 0.000 1.125 67 A HN 0.971 nan 8.150 nan 0.000 0.517 68 E N 2.374 122.581 120.200 0.011 0.000 2.156 68 E HA 0.538 4.888 4.350 -0.000 0.000 0.279 68 E C 0.979 177.568 176.600 -0.018 0.000 0.965 68 E CA 0.762 57.154 56.400 -0.013 0.000 0.789 68 E CB 0.867 30.548 29.700 -0.031 0.000 1.098 68 E HN 1.592 nan 8.360 nan 0.000 0.397 69 G N 2.747 111.534 108.800 -0.021 0.000 2.565 69 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.295 69 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.295 69 G C 0.769 175.662 174.900 -0.011 0.000 1.165 69 G CA 0.067 45.156 45.100 -0.019 0.000 0.977 69 G HN 0.796 nan 8.290 nan 0.000 0.546 70 V N 2.341 122.253 119.914 -0.004 0.000 3.623 70 V HA 0.436 4.556 4.120 -0.000 0.000 0.271 70 V C 2.149 178.255 176.094 0.020 0.000 1.248 70 V CA 2.054 64.360 62.300 0.010 0.000 1.156 70 V CB -0.217 31.617 31.823 0.017 0.000 0.870 70 V HN 2.644 nan 8.190 nan 0.000 0.453 71 G N -0.116 108.692 108.800 0.013 0.000 2.136 71 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.242 71 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.242 71 G C 0.701 175.636 174.900 0.058 0.000 0.989 71 G CA 0.561 45.681 45.100 0.033 0.000 0.682 71 G HN 0.395 nan 8.290 nan 0.000 0.522 72 M N 0.705 120.323 119.600 0.031 0.000 2.346 72 M HA -0.071 4.408 4.480 -0.000 0.000 0.263 72 M C 2.366 178.665 176.300 -0.002 0.000 1.064 72 M CA 1.807 57.117 55.300 0.017 0.000 1.083 72 M CB -0.340 32.260 32.600 0.000 0.000 1.399 72 M HN 0.576 nan 8.290 nan 0.000 0.435 73 N N -0.305 118.396 118.700 0.002 0.000 2.412 73 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 73 N C 0.147 175.667 175.510 0.016 0.000 1.101 73 N CA 0.052 53.089 53.050 -0.022 0.000 0.881 73 N CB -0.354 38.109 38.487 -0.040 0.000 0.969 73 N HN 0.307 nan 8.380 nan 0.000 0.459 74 Y N 2.098 122.360 120.300 -0.063 0.000 2.465 74 Y HA 0.163 4.713 4.550 -0.000 0.000 0.331 74 Y C 0.684 176.547 175.900 -0.062 0.000 1.102 74 Y CA -0.023 58.043 58.100 -0.057 0.000 1.358 74 Y CB 0.597 39.030 38.460 -0.045 0.000 1.213 74 Y HN -0.097 nan 8.280 nan 0.000 0.525 75 R N 4.405 124.459 120.500 -0.743 0.000 2.616 75 R HA 0.237 4.577 4.340 -0.000 0.000 0.427 75 R C 0.442 176.279 176.300 -0.772 0.000 1.030 75 R CA 0.226 55.983 56.100 -0.571 0.000 1.133 75 R CB 0.450 30.578 30.300 -0.286 0.000 1.444 75 R HN 0.875 nan 8.270 nan 0.000 0.578 76 G N 0.533 108.410 108.800 -1.537 0.000 2.553 76 G HA2 0.026 3.986 3.960 -0.000 0.000 0.278 76 G HA3 0.026 3.986 3.960 -0.000 0.000 0.278 76 G C 0.487 174.995 174.900 -0.653 0.000 1.349 76 G CA -0.300 44.258 45.100 -0.904 0.000 1.037 76 G HN 0.063 nan 8.290 nan 0.000 0.508 77 N N -1.315 117.080 118.700 -0.509 0.000 2.230 77 N HA 0.106 4.846 4.740 -0.000 0.000 0.202 77 N C 0.384 175.760 175.510 -0.223 0.000 1.119 77 N CA -0.250 52.302 53.050 -0.831 0.000 0.851 77 N CB 0.665 38.752 38.487 -0.668 0.000 0.990 77 N HN 0.153 nan 8.380 nan 0.000 0.497 78 V N 1.606 121.561 119.914 0.069 0.000 2.599 78 V HA 0.024 4.144 4.120 -0.000 0.000 0.300 78 V C 1.015 177.252 176.094 0.238 0.000 1.034 78 V CA 0.557 62.941 62.300 0.141 0.000 1.115 78 V CB 0.945 32.840 31.823 0.120 0.000 0.934 78 V HN 0.381 nan 8.190 nan 0.000 0.485 79 S N 2.599 118.429 115.700 0.218 0.000 3.021 79 S HA 0.445 4.915 4.470 -0.000 0.000 0.252 79 S C -0.619 174.055 174.600 0.124 0.000 0.996 79 S CA -0.450 57.894 58.200 0.239 0.000 1.084 79 S CB 0.485 63.872 63.200 0.313 0.000 1.021 79 S HN 0.353 nan 8.310 nan 0.000 0.566 80 V N 2.147 122.116 119.914 0.092 0.000 2.841 80 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 80 V C 0.579 176.700 176.094 0.045 0.000 1.090 80 V CA -0.490 61.844 62.300 0.057 0.000 0.930 80 V CB 1.995 33.847 31.823 0.049 0.000 1.014 80 V HN 0.613 nan 8.190 nan 0.000 0.425 81 T N 0.763 115.338 114.554 0.035 0.000 2.766 81 T HA 0.206 4.556 4.350 -0.000 0.000 0.295 81 T C 1.323 176.035 174.700 0.020 0.000 1.024 81 T CA 0.112 62.231 62.100 0.031 0.000 1.018 81 T CB 0.538 69.423 68.868 0.029 0.000 1.002 81 T HN 0.841 nan 8.240 nan 0.000 0.532 82 R N 0.587 121.095 120.500 0.014 0.000 2.120 82 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 82 R C 2.034 178.337 176.300 0.006 0.000 1.123 82 R CA 1.688 57.790 56.100 0.005 0.000 0.975 82 R CB -0.869 29.430 30.300 -0.001 0.000 0.866 82 R HN 0.685 nan 8.270 nan 0.000 0.446 83 S N -0.581 115.124 115.700 0.008 0.000 2.631 83 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 83 S C 1.243 175.850 174.600 0.012 0.000 0.958 83 S CA 0.038 58.242 58.200 0.008 0.000 0.920 83 S CB 0.403 63.607 63.200 0.007 0.000 0.776 83 S HN 0.692 nan 8.310 nan 0.000 0.517 84 G N 0.997 109.806 108.800 0.015 0.000 2.132 84 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 84 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 84 G C -0.076 174.838 174.900 0.022 0.000 0.989 84 G CA 0.051 45.162 45.100 0.018 0.000 0.676 84 G HN 0.602 nan 8.290 nan 0.000 0.522 85 I N 0.726 121.311 120.570 0.024 0.000 2.395 85 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 85 I C 0.796 176.931 176.117 0.030 0.000 1.023 85 I CA -0.762 60.555 61.300 0.029 0.000 1.350 85 I CB 1.151 39.171 38.000 0.033 0.000 1.409 85 I HN 0.110 nan 8.210 nan 0.000 0.507 86 E N 4.897 125.114 120.200 0.029 0.000 2.376 86 E HA 0.087 4.437 4.350 -0.000 0.000 0.266 86 E C -0.944 175.667 176.600 0.019 0.000 1.009 86 E CA -0.179 56.238 56.400 0.028 0.000 0.902 86 E CB 0.551 30.266 29.700 0.024 0.000 0.972 86 E HN 0.539 nan 8.360 nan 0.000 0.439 87 c N 4.383 122.988 118.600 0.007 0.000 2.676 87 c HA 0.085 4.655 4.570 -0.000 0.000 0.416 87 c C 0.607 174.658 174.090 -0.065 0.000 1.299 87 c CA -0.287 56.019 56.329 -0.039 0.000 2.048 87 c CB -0.022 42.449 42.510 -0.065 0.000 2.713 87 c HN 0.721 nan 8.230 nan 0.000 0.624 88 Q N 1.512 121.260 119.800 -0.085 0.000 2.306 88 Q HA 0.435 4.775 4.340 -0.000 0.000 0.241 88 Q C -0.858 175.016 176.000 -0.210 0.000 0.948 88 Q CA -0.490 55.264 55.803 -0.081 0.000 0.886 88 Q CB 0.544 29.282 28.738 -0.000 0.000 1.227 88 Q HN 0.645 nan 8.270 nan 0.000 0.457 89 L N 3.347 124.490 121.223 -0.134 0.000 2.416 89 L HA -0.039 4.301 4.340 -0.000 0.000 0.272 89 L C 0.547 177.358 176.870 -0.098 0.000 1.161 89 L CA -0.101 54.668 54.840 -0.118 0.000 0.845 89 L CB 0.360 42.398 42.059 -0.035 0.000 1.119 89 L HN 0.882 nan 8.230 nan 0.000 0.464 90 W N 1.979 123.283 121.300 0.007 0.000 2.350 90 W HA -0.173 4.487 4.660 -0.000 0.000 0.289 90 W C 2.388 178.905 176.519 -0.003 0.000 1.215 90 W CA 0.912 58.281 57.345 0.039 0.000 1.236 90 W CB -0.164 29.304 29.460 0.014 0.000 1.130 90 W HN 0.582 nan 8.180 nan 0.000 0.541 91 R N -0.139 120.470 120.500 0.182 0.000 2.275 91 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 91 R C 1.164 177.486 176.300 0.037 0.000 0.989 91 R CA 0.668 56.827 56.100 0.099 0.000 1.016 91 R CB -0.404 29.942 30.300 0.077 0.000 0.918 91 R HN -0.100 nan 8.270 nan 0.000 0.473 92 S N 0.367 116.075 115.700 0.014 0.000 2.580 92 S HA 0.221 4.691 4.470 -0.000 0.000 0.274 92 S C 0.237 174.765 174.600 -0.119 0.000 1.329 92 S CA -0.732 57.465 58.200 -0.005 0.000 1.036 92 S CB 1.070 64.285 63.200 0.026 0.000 0.919 92 S HN 0.348 nan 8.310 nan 0.000 0.515 93 R N 1.804 122.151 120.500 -0.254 0.000 2.507 93 R HA 0.356 4.696 4.340 -0.000 0.000 0.298 93 R C -1.348 174.384 176.300 -0.946 0.000 0.999 93 R CA 0.110 55.862 56.100 -0.581 0.000 1.082 93 R CB 0.080 29.982 30.300 -0.663 0.000 1.246 93 R HN 0.570 nan 8.270 nan 0.000 0.553 94 Y N -1.468 118.777 120.300 -0.091 0.000 2.513 94 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 94 Y C -1.835 173.983 175.900 -0.137 0.000 1.055 94 Y CA -2.599 55.427 58.100 -0.123 0.000 1.020 94 Y CB 1.976 40.380 38.460 -0.093 0.000 1.301 94 Y HN -0.138 nan 8.280 nan 0.000 0.453 95 P HA -0.020 nan 4.420 nan 0.000 0.245 95 P C -0.522 176.423 177.300 -0.591 0.000 1.212 95 P CA 1.181 64.118 63.100 -0.270 0.000 0.774 95 P CB 0.542 32.033 31.700 -0.348 0.000 0.999 96 H N -0.115 118.909 119.070 -0.076 0.000 2.637 96 H HA 0.319 4.875 4.556 -0.000 0.000 0.363 96 H C -0.248 174.908 175.328 -0.288 0.000 1.131 96 H CA -0.794 55.168 56.048 -0.143 0.000 1.183 96 H CB 2.325 32.026 29.762 -0.103 0.000 1.637 96 H HN -0.097 nan 8.280 nan 0.000 0.531 97 K N 3.877 124.181 120.400 -0.159 0.000 2.250 97 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 97 K C -2.574 173.870 176.600 -0.260 0.000 1.098 97 K CA -1.615 54.529 56.287 -0.239 0.000 0.916 97 K CB 0.254 32.645 32.500 -0.181 0.000 1.209 97 K HN 0.241 nan 8.250 nan 0.000 0.461 98 P HA -0.072 nan 4.420 nan 0.000 0.264 98 P C -0.038 177.235 177.300 -0.045 0.000 1.193 98 P CA 0.117 62.934 63.100 -0.471 0.000 0.763 98 P CB 0.774 32.258 31.700 -0.359 0.000 0.810 99 E N 3.973 124.253 120.200 0.133 0.000 2.447 99 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 99 E C 0.030 176.784 176.600 0.257 0.000 1.028 99 E CA 0.606 57.107 56.400 0.167 0.000 0.876 99 E CB 0.161 29.954 29.700 0.155 0.000 0.885 99 E HN 0.441 nan 8.360 nan 0.000 0.500 100 I N 2.853 123.658 120.570 0.391 0.000 2.378 100 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 100 I C -0.421 175.903 176.117 0.346 0.000 0.992 100 I CA -0.733 60.781 61.300 0.357 0.000 1.154 100 I CB 1.223 39.427 38.000 0.339 0.000 1.315 100 I HN 0.059 nan 8.210 nan 0.000 0.448 101 N N 2.133 120.982 118.700 0.248 0.000 3.439 101 N HA 0.262 5.002 4.740 -0.000 0.000 0.313 101 N C 0.063 175.643 175.510 0.115 0.000 1.598 101 N CA -0.816 52.338 53.050 0.174 0.000 0.830 101 N CB 0.403 38.983 38.487 0.156 0.000 1.849 101 N HN 0.169 nan 8.380 nan 0.000 0.598 102 S N -0.873 114.867 115.700 0.067 0.000 2.387 102 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 102 S C 1.256 175.893 174.600 0.061 0.000 1.035 102 S CA 2.115 60.340 58.200 0.041 0.000 1.014 102 S CB -0.749 62.470 63.200 0.031 0.000 0.836 102 S HN 0.713 nan 8.310 nan 0.000 0.466 103 T N 1.531 116.129 114.554 0.073 0.000 2.851 103 T HA -0.060 4.290 4.350 -0.000 0.000 0.262 103 T C 2.379 177.114 174.700 0.059 0.000 1.043 103 T CA 1.571 63.705 62.100 0.057 0.000 1.140 103 T CB -0.649 68.251 68.868 0.052 0.000 0.872 103 T HN 0.734 nan 8.240 nan 0.000 0.446 104 T N -0.096 114.529 114.554 0.118 0.000 2.904 104 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 104 T C 0.751 175.405 174.700 -0.077 0.000 1.059 104 T CA 0.742 62.905 62.100 0.104 0.000 1.137 104 T CB -0.241 68.815 68.868 0.314 0.000 0.879 104 T HN 0.509 nan 8.240 nan 0.000 0.467 105 H N 2.156 121.244 119.070 0.030 0.000 2.429 105 H HA 0.326 4.882 4.556 -0.000 0.000 0.231 105 H C -2.849 172.472 175.328 -0.011 0.000 1.416 105 H CA -1.858 54.198 56.048 0.013 0.000 1.443 105 H CB 1.119 30.881 29.762 -0.001 0.000 1.591 105 H HN 0.372 nan 8.280 nan 0.000 0.507 106 P HA 0.088 nan 4.420 nan 0.000 0.275 106 P C 1.107 178.442 177.300 0.058 0.000 1.228 106 P CA 0.794 63.924 63.100 0.049 0.000 0.786 106 P CB 1.725 33.449 31.700 0.041 0.000 0.927 107 G N 2.028 110.856 108.800 0.046 0.000 2.241 107 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 107 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 107 G C 1.026 175.932 174.900 0.009 0.000 0.998 107 G CA 0.377 45.510 45.100 0.054 0.000 0.621 107 G HN 0.738 nan 8.290 nan 0.000 0.519 108 A N 0.218 123.025 122.820 -0.021 0.000 2.206 108 A HA 0.439 4.759 4.320 -0.000 0.000 0.211 108 A C 1.257 178.737 177.584 -0.173 0.000 1.158 108 A CA 1.776 53.756 52.037 -0.096 0.000 0.761 108 A CB -0.292 18.631 19.000 -0.128 0.000 0.801 108 A HN 1.551 nan 8.150 nan 0.000 0.473 109 D N -1.318 119.001 120.400 -0.136 0.000 2.705 109 D HA -0.143 4.497 4.640 -0.000 0.000 0.240 109 D C -0.460 175.684 176.300 -0.259 0.000 1.137 109 D CA 0.407 54.327 54.000 -0.134 0.000 0.677 109 D CB -1.754 38.995 40.800 -0.085 0.000 1.049 109 D HN 0.444 nan 8.370 nan 0.000 0.427 110 L N 1.376 122.348 121.223 -0.419 0.000 2.382 110 L HA 0.125 4.465 4.340 -0.000 0.000 0.259 110 L C 1.303 177.950 176.870 -0.373 0.000 1.291 110 L CA -0.018 54.300 54.840 -0.870 0.000 1.176 110 L CB -0.561 40.935 42.059 -0.939 0.000 1.373 110 L HN 0.176 nan 8.230 nan 0.000 0.426 111 R N 0.298 120.724 120.500 -0.123 0.000 2.668 111 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 111 R C 0.199 176.469 176.300 -0.050 0.000 0.976 111 R CA -0.796 55.308 56.100 0.008 0.000 0.978 111 R CB 1.529 31.860 30.300 0.053 0.000 1.133 111 R HN 0.322 nan 8.270 nan 0.000 0.484 112 E N 0.977 121.086 120.200 -0.152 0.000 3.498 112 E HA -0.405 3.945 4.350 -0.000 0.000 0.395 112 E C -0.361 176.144 176.600 -0.158 0.000 1.577 112 E CA 2.340 58.557 56.400 -0.305 0.000 1.700 112 E CB -0.627 28.604 29.700 -0.782 0.000 1.647 112 E HN 0.986 nan 8.360 nan 0.000 0.442 113 N N 0.138 118.619 118.700 -0.364 0.000 2.480 113 N HA 0.254 4.994 4.740 -0.000 0.000 0.281 113 N C -0.867 174.670 175.510 0.045 0.000 1.381 113 N CA -0.453 52.484 53.050 -0.188 0.000 0.903 113 N CB 0.217 38.609 38.487 -0.159 0.000 1.274 113 N HN -0.053 nan 8.380 nan 0.000 0.505 114 F N 1.227 121.351 119.950 0.291 0.000 2.412 114 F HA 0.270 4.797 4.527 -0.000 0.000 0.348 114 F C 1.161 177.183 175.800 0.369 0.000 1.102 114 F CA -1.946 56.213 58.000 0.264 0.000 1.196 114 F CB 0.303 39.413 39.000 0.182 0.000 1.144 114 F HN 0.141 nan 8.300 nan 0.000 0.541 115 c N 4.912 123.794 118.600 0.471 0.000 2.657 115 c HA 0.408 4.978 4.570 -0.000 0.000 0.420 115 c C 0.631 174.923 174.090 0.337 0.000 1.323 115 c CA -0.514 56.008 56.329 0.320 0.000 1.894 115 c CB -0.646 41.967 42.510 0.171 0.000 2.681 115 c HN 0.610 nan 8.230 nan 0.000 0.613 116 R N 2.033 122.604 120.500 0.118 0.000 2.739 116 R HA 0.337 4.677 4.340 -0.000 0.000 0.271 116 R C -1.121 174.971 176.300 -0.347 0.000 1.010 116 R CA -0.661 55.391 56.100 -0.081 0.000 0.897 116 R CB 1.346 31.434 30.300 -0.352 0.000 1.236 116 R HN 0.634 nan 8.270 nan 0.000 0.466 117 N N 2.315 120.912 118.700 -0.171 0.000 2.813 117 N HA 0.207 4.947 4.740 -0.000 0.000 0.282 117 N C -1.830 173.690 175.510 0.016 0.000 1.748 117 N CA -1.893 51.141 53.050 -0.027 0.000 0.860 117 N CB 0.795 39.357 38.487 0.126 0.000 1.204 117 N HN 0.215 nan 8.380 nan 0.000 0.490 118 P HA -0.071 nan 4.420 nan 0.000 0.218 118 P C 0.225 177.583 177.300 0.096 0.000 1.149 118 P CA 1.174 64.230 63.100 -0.073 0.000 0.817 118 P CB 0.316 31.818 31.700 -0.329 0.000 0.785 119 D N -1.522 119.001 120.400 0.205 0.000 2.340 119 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 119 D C 1.254 177.657 176.300 0.172 0.000 1.081 119 D CA 0.054 54.183 54.000 0.214 0.000 0.842 119 D CB -1.040 39.876 40.800 0.192 0.000 0.934 119 D HN 0.203 nan 8.370 nan 0.000 0.511 120 G N 0.447 109.346 108.800 0.164 0.000 2.249 120 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 120 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 120 G C 0.154 175.108 174.900 0.089 0.000 1.036 120 G CA 0.288 45.453 45.100 0.108 0.000 0.824 120 G HN 0.378 nan 8.290 nan 0.000 0.504 121 S N -0.637 115.134 115.700 0.118 0.000 2.552 121 S HA 0.181 4.651 4.470 -0.000 0.000 0.289 121 S C 1.724 176.343 174.600 0.030 0.000 1.304 121 S CA 0.097 58.312 58.200 0.024 0.000 1.063 121 S CB 1.333 64.496 63.200 -0.062 0.000 0.848 121 S HN 0.509 nan 8.310 nan 0.000 0.499 122 I N 2.969 123.537 120.570 -0.004 0.000 2.567 122 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 122 I C 1.847 177.963 176.117 -0.001 0.000 1.184 122 I CA 1.352 62.651 61.300 -0.002 0.000 1.451 122 I CB -0.247 37.745 38.000 -0.014 0.000 1.089 122 I HN 0.798 nan 8.210 nan 0.000 0.441 123 T N -1.698 112.852 114.554 -0.006 0.000 3.188 123 T HA 0.483 4.832 4.350 -0.000 0.000 0.250 123 T C 0.801 175.519 174.700 0.031 0.000 1.077 123 T CA 0.191 62.291 62.100 -0.001 0.000 0.967 123 T CB -0.155 68.700 68.868 -0.022 0.000 1.006 123 T HN 0.624 nan 8.240 nan 0.000 0.552 124 G N 1.757 110.596 108.800 0.066 0.000 2.631 124 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.504 124 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.504 124 G C -3.037 171.970 174.900 0.178 0.000 1.306 124 G CA -1.112 44.036 45.100 0.079 0.000 0.897 124 G HN 0.293 nan 8.290 nan 0.000 0.520 125 P HA 0.272 nan 4.420 nan 0.000 0.263 125 P C 0.221 177.612 177.300 0.152 0.000 1.175 125 P CA 0.840 63.967 63.100 0.044 0.000 0.761 125 P CB 0.180 31.800 31.700 -0.134 0.000 0.794 126 W N 2.076 123.412 121.300 0.059 0.000 3.018 126 W HA 0.661 5.321 4.660 0.000 0.000 0.382 126 W C -1.518 175.035 176.519 0.058 0.000 1.161 126 W CA -0.953 56.398 57.345 0.010 0.000 1.144 126 W CB 0.485 29.911 29.460 -0.056 0.000 1.499 126 W HN 0.587 nan 8.180 nan 0.000 0.596 127 c N -1.153 117.570 118.600 0.205 0.000 3.285 127 c HA 0.654 5.224 4.570 -0.000 0.000 0.325 127 c C -0.854 173.181 174.090 -0.091 0.000 1.304 127 c CA -1.046 55.133 56.329 -0.250 0.000 1.319 127 c CB 0.897 43.246 42.510 -0.268 0.000 1.640 127 c HN 0.676 nan 8.230 nan 0.000 0.477 128 Y N 1.545 121.698 120.300 -0.245 0.000 2.397 128 Y HA 0.473 5.023 4.550 -0.000 0.000 0.335 128 Y C 1.604 177.455 175.900 -0.081 0.000 1.213 128 Y CA 1.138 59.187 58.100 -0.084 0.000 1.391 128 Y CB 1.050 39.446 38.460 -0.107 0.000 1.293 128 Y HN 0.917 nan 8.280 nan 0.000 0.557 129 T N -2.534 112.111 114.554 0.152 0.000 2.925 129 T HA 0.198 4.548 4.350 -0.000 0.000 0.285 129 T C 0.949 175.773 174.700 0.207 0.000 1.021 129 T CA -0.326 61.850 62.100 0.127 0.000 1.042 129 T CB 1.347 70.266 68.868 0.084 0.000 1.037 129 T HN 0.733 nan 8.240 nan 0.000 0.481 130 T N -0.605 114.014 114.554 0.109 0.000 3.160 130 T HA 0.110 4.460 4.350 -0.000 0.000 0.257 130 T C 1.005 175.755 174.700 0.082 0.000 1.147 130 T CA 0.183 62.330 62.100 0.079 0.000 1.064 130 T CB -0.335 68.554 68.868 0.035 0.000 0.949 130 T HN 0.636 nan 8.240 nan 0.000 0.526 131 S N 2.419 118.196 115.700 0.128 0.000 2.481 131 S HA 0.271 4.741 4.470 -0.000 0.000 0.276 131 S C -1.665 173.046 174.600 0.185 0.000 1.247 131 S CA -1.520 56.749 58.200 0.115 0.000 1.053 131 S CB 1.085 64.343 63.200 0.097 0.000 0.925 131 S HN 0.044 nan 8.310 nan 0.000 0.491 132 P HA -0.056 nan 4.420 nan 0.000 0.220 132 P C 1.135 178.532 177.300 0.161 0.000 1.148 132 P CA 1.075 64.186 63.100 0.019 0.000 0.803 132 P CB -0.052 31.638 31.700 -0.017 0.000 0.782 133 T N -4.691 109.945 114.554 0.136 0.000 3.107 133 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 133 T C 0.538 175.300 174.700 0.103 0.000 1.096 133 T CA 0.022 62.190 62.100 0.114 0.000 1.012 133 T CB -0.201 68.703 68.868 0.061 0.000 0.977 133 T HN -0.001 nan 8.240 nan 0.000 0.527 134 L N 1.914 123.213 121.223 0.126 0.000 2.442 134 L HA 0.493 4.833 4.340 -0.000 0.000 0.261 134 L C 1.216 178.008 176.870 -0.130 0.000 1.000 134 L CA -0.710 54.139 54.840 0.016 0.000 0.882 134 L CB 1.629 43.702 42.059 0.023 0.000 1.207 134 L HN 0.067 nan 8.230 nan 0.000 0.443 135 R N 3.792 124.096 120.500 -0.327 0.000 2.080 135 R HA -0.056 4.284 4.340 -0.000 0.000 0.236 135 R C 0.211 176.296 176.300 -0.359 0.000 1.137 135 R CA 1.514 57.154 56.100 -0.765 0.000 0.943 135 R CB 0.326 30.398 30.300 -0.379 0.000 0.846 135 R HN 0.685 nan 8.270 nan 0.000 0.431 136 R N -0.807 119.565 120.500 -0.213 0.000 2.774 136 R HA 0.459 4.799 4.340 -0.000 0.000 0.272 136 R C -1.501 174.735 176.300 -0.108 0.000 1.000 136 R CA -0.952 55.053 56.100 -0.158 0.000 0.906 136 R CB 1.570 31.643 30.300 -0.377 0.000 1.227 136 R HN 0.076 nan 8.270 nan 0.000 0.468 137 E N 1.037 121.230 120.200 -0.010 0.000 2.390 137 E HA 0.193 4.543 4.350 -0.000 0.000 0.280 137 E C -1.291 175.363 176.600 0.090 0.000 0.992 137 E CA -0.719 55.682 56.400 0.003 0.000 0.790 137 E CB 2.103 31.804 29.700 0.002 0.000 1.248 137 E HN 0.651 nan 8.360 nan 0.000 0.447 138 E N 0.557 120.800 120.200 0.071 0.000 2.392 138 E HA 0.296 4.646 4.350 -0.000 0.000 0.256 138 E C -0.588 176.049 176.600 0.063 0.000 1.145 138 E CA -0.273 56.193 56.400 0.110 0.000 0.929 138 E CB 0.561 30.297 29.700 0.060 0.000 0.998 138 E HN 0.408 nan 8.360 nan 0.000 0.442 139 c N 0.176 118.801 118.600 0.041 0.000 2.505 139 c HA 0.646 5.216 4.570 -0.000 0.000 0.358 139 c C -0.077 173.983 174.090 -0.050 0.000 1.226 139 c CA -0.842 55.485 56.329 -0.003 0.000 1.900 139 c CB 1.519 44.024 42.510 -0.008 0.000 2.306 139 c HN 0.604 nan 8.230 nan 0.000 0.512 140 S N 0.790 116.456 115.700 -0.056 0.000 2.461 140 S HA 0.620 5.090 4.470 -0.000 0.000 0.322 140 S C -0.649 173.885 174.600 -0.110 0.000 1.063 140 S CA -0.322 57.836 58.200 -0.070 0.000 1.120 140 S CB 0.760 63.938 63.200 -0.036 0.000 0.968 140 S HN 0.494 nan 8.310 nan 0.000 0.467 141 V N 4.826 124.635 119.914 -0.176 0.000 2.789 141 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 141 V C -2.317 173.687 176.094 -0.149 0.000 1.073 141 V CA -2.130 60.020 62.300 -0.249 0.000 0.921 141 V CB 2.104 33.524 31.823 -0.672 0.000 1.009 141 V HN 0.579 nan 8.190 nan 0.000 0.426 142 P HA 0.182 nan 4.420 nan 0.000 0.266 142 P C -0.643 176.638 177.300 -0.032 0.000 1.195 142 P CA 0.000 63.082 63.100 -0.031 0.000 0.768 142 P CB 0.444 32.147 31.700 0.005 0.000 0.838 143 V N 3.171 123.070 119.914 -0.026 0.000 2.607 143 V HA 0.074 4.194 4.120 -0.000 0.000 0.289 143 V C 0.317 176.408 176.094 -0.006 0.000 1.053 143 V CA -0.404 61.884 62.300 -0.020 0.000 0.996 143 V CB 1.153 32.963 31.823 -0.023 0.000 0.995 143 V HN 0.736 nan 8.190 nan 0.000 0.476 144 c N 4.413 123.012 118.600 -0.001 0.000 2.648 144 c HA 0.470 5.040 4.570 -0.000 0.000 0.415 144 c C 1.517 175.603 174.090 -0.007 0.000 1.366 144 c CA 0.620 56.949 56.329 0.000 0.000 1.756 144 c CB -0.845 41.664 42.510 -0.002 0.000 2.549 144 c HN 1.328 nan 8.230 nan 0.000 0.597 145 G N 3.392 112.188 108.800 -0.005 0.000 2.148 145 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 145 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 145 G C 0.762 175.658 174.900 -0.008 0.000 0.981 145 G CA 0.820 45.916 45.100 -0.007 0.000 0.670 145 G HN 0.907 nan 8.290 nan 0.000 0.528 146 Q N 0.029 119.824 119.800 -0.007 0.000 1.703 146 Q HA -0.104 4.236 4.340 -0.000 0.000 0.380 146 Q C 0.714 176.709 176.000 -0.008 0.000 1.022 146 Q CA 1.705 57.503 55.803 -0.009 0.000 0.888 146 Q CB -0.512 28.220 28.738 -0.009 0.000 0.960 146 Q HN 0.524 nan 8.270 nan 0.000 0.404 147 D N 0.000 120.396 120.400 -0.006 0.000 6.856 147 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 147 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 147 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 147 D HN 0.000 nan 8.370 nan 0.000 0.683