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 1h6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFQSNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.142 0.000 1.064 2 V N 5.285 125.205 119.914 0.009 0.000 2.333 2 V HA 0.398 4.512 4.120 -0.011 0.000 0.274 2 V C -0.249 175.884 176.094 0.065 0.000 1.028 2 V CA -0.534 61.836 62.300 0.115 0.000 0.851 2 V CB 0.172 32.060 31.823 0.107 0.000 1.000 2 V HN 0.549 nan 8.190 nan 0.000 0.456 3 F N 2.727 122.713 119.950 0.059 0.000 2.450 3 F HA 0.507 5.036 4.527 0.005 0.000 0.339 3 F C 1.372 177.144 175.800 -0.046 0.000 1.146 3 F CA 0.600 58.578 58.000 -0.036 0.000 1.267 3 F CB 0.660 39.572 39.000 -0.147 0.000 1.178 3 F HN 0.543 nan 8.300 nan 0.000 0.585 4 G N 1.805 110.652 108.800 0.078 0.000 2.572 4 G HA2 0.197 4.151 3.960 -0.011 0.000 0.261 4 G HA3 0.197 4.151 3.960 -0.011 0.000 0.261 4 G C 0.814 175.606 174.900 -0.181 0.000 1.197 4 G CA -0.575 44.542 45.100 0.029 0.000 0.870 4 G HN 0.776 nan 8.290 nan 0.000 0.548 5 R N -0.168 120.235 120.500 -0.162 0.000 2.103 5 R HA -0.149 4.185 4.340 -0.011 0.000 0.234 5 R C 2.425 178.612 176.300 -0.187 0.000 1.132 5 R CA 2.303 58.223 56.100 -0.300 0.000 0.925 5 R CB -0.777 29.608 30.300 0.142 0.000 0.842 5 R HN 0.537 nan 8.270 nan 0.000 0.430 6 c N 0.713 119.285 118.600 -0.047 0.000 2.422 6 c HA -0.037 4.526 4.570 -0.011 0.000 0.279 6 c C 2.553 176.630 174.090 -0.021 0.000 1.305 6 c CA 0.803 57.120 56.329 -0.020 0.000 1.757 6 c CB -0.880 41.635 42.510 0.009 0.000 1.962 6 c HN 0.664 nan 8.230 nan 0.000 0.499 7 E N 0.661 120.861 120.200 -0.000 0.000 2.072 7 E HA -0.222 4.121 4.350 -0.011 0.000 0.191 7 E C 2.056 178.724 176.600 0.114 0.000 0.985 7 E CA 1.026 57.477 56.400 0.085 0.000 0.801 7 E CB -0.156 29.619 29.700 0.125 0.000 0.750 7 E HN 0.542 nan 8.360 nan 0.000 0.452 8 L N 0.772 121.973 121.223 -0.038 0.000 2.109 8 L HA -0.002 4.331 4.340 -0.011 0.000 0.207 8 L C 2.271 178.988 176.870 -0.255 0.000 1.086 8 L CA 1.982 56.614 54.840 -0.348 0.000 0.760 8 L CB -0.598 41.066 42.059 -0.658 0.000 0.910 8 L HN 0.156 nan 8.230 nan 0.000 0.437 9 A N -0.217 122.504 122.820 -0.165 0.000 1.908 9 A HA -0.162 4.151 4.320 -0.011 0.000 0.218 9 A C 2.460 180.013 177.584 -0.051 0.000 1.181 9 A CA 1.990 53.980 52.037 -0.078 0.000 0.627 9 A CB -1.229 17.761 19.000 -0.016 0.000 0.818 9 A HN 0.580 nan 8.150 nan 0.000 0.445 10 A N -0.326 122.476 122.820 -0.030 0.000 1.898 10 A HA 0.195 4.508 4.320 -0.011 0.000 0.216 10 A C 2.501 180.082 177.584 -0.004 0.000 1.181 10 A CA 2.016 54.049 52.037 -0.007 0.000 0.620 10 A CB -0.977 18.031 19.000 0.014 0.000 0.819 10 A HN 1.064 nan 8.150 nan 0.000 0.442 11 A N -0.563 122.255 122.820 -0.003 0.000 1.902 11 A HA -0.117 4.197 4.320 -0.011 0.000 0.217 11 A C 2.250 179.857 177.584 0.038 0.000 1.181 11 A CA 1.813 53.877 52.037 0.044 0.000 0.623 11 A CB -0.526 18.465 19.000 -0.015 0.000 0.818 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 M N -0.973 118.562 119.600 -0.109 0.000 2.159 12 M HA -0.136 4.338 4.480 -0.011 0.000 0.263 12 M C 2.268 178.501 176.300 -0.112 0.000 1.063 12 M CA 1.894 57.094 55.300 -0.166 0.000 1.110 12 M CB -0.222 32.243 32.600 -0.225 0.000 1.374 12 M HN 0.456 nan 8.290 nan 0.000 0.411 13 K N 0.446 120.808 120.400 -0.064 0.000 2.057 13 K HA -0.178 4.136 4.320 -0.011 0.000 0.206 13 K C 2.126 178.695 176.600 -0.051 0.000 1.050 13 K CA 1.253 57.513 56.287 -0.045 0.000 0.935 13 K CB -0.062 32.427 32.500 -0.018 0.000 0.715 13 K HN 0.182 nan 8.250 nan 0.000 0.439 14 R N -0.253 120.216 120.500 -0.052 0.000 2.148 14 R HA -0.120 4.213 4.340 -0.011 0.000 0.227 14 R C 0.758 176.927 176.300 -0.218 0.000 1.103 14 R CA 1.516 57.541 56.100 -0.125 0.000 0.983 14 R CB -0.102 30.106 30.300 -0.152 0.000 0.874 14 R HN 0.334 nan 8.270 nan 0.000 0.451 15 H N -1.253 117.742 119.070 -0.125 0.000 2.538 15 H HA 0.237 4.785 4.556 -0.013 0.000 0.286 15 H C 0.705 175.920 175.328 -0.188 0.000 1.035 15 H CA 0.667 56.624 56.048 -0.152 0.000 1.169 15 H CB 0.859 30.507 29.762 -0.189 0.000 1.417 15 H HN 0.531 nan 8.280 nan 0.000 0.567 16 G N 0.451 109.206 108.800 -0.075 0.000 2.143 16 G HA2 -0.294 3.660 3.960 -0.011 0.000 0.248 16 G HA3 -0.294 3.660 3.960 -0.011 0.000 0.248 16 G C 0.947 175.777 174.900 -0.116 0.000 0.991 16 G CA 0.437 45.496 45.100 -0.068 0.000 0.689 16 G HN 0.469 nan 8.290 nan 0.000 0.522 17 L N -0.127 120.944 121.223 -0.253 0.000 2.341 17 L HA 0.148 4.482 4.340 -0.011 0.000 0.214 17 L C 1.365 178.147 176.870 -0.147 0.000 1.115 17 L CA 0.497 55.060 54.840 -0.462 0.000 0.820 17 L CB -0.031 41.444 42.059 -0.973 0.000 0.944 17 L HN 0.304 nan 8.230 nan 0.000 0.452 18 D N 0.954 121.348 120.400 -0.009 0.000 2.382 18 D HA -0.031 4.602 4.640 -0.011 0.000 0.259 18 D C 0.491 176.890 176.300 0.166 0.000 1.224 18 D CA 0.462 54.534 54.000 0.120 0.000 0.894 18 D CB 0.043 40.890 40.800 0.078 0.000 1.127 18 D HN 0.173 nan 8.370 nan 0.000 0.487 19 N N 1.412 120.262 118.700 0.250 0.000 2.828 19 N HA -0.320 4.413 4.740 -0.011 0.000 0.248 19 N C -0.764 174.884 175.510 0.230 0.000 1.044 19 N CA 0.273 53.448 53.050 0.208 0.000 0.851 19 N CB -1.564 36.986 38.487 0.106 0.000 1.136 19 N HN 0.492 nan 8.380 nan 0.000 0.572 20 Y N 2.096 122.523 120.300 0.212 0.000 2.632 20 Y HA 0.018 4.562 4.550 -0.010 0.000 0.329 20 Y C 1.093 177.183 175.900 0.317 0.000 1.174 20 Y CA 0.292 58.499 58.100 0.178 0.000 1.469 20 Y CB 0.415 38.899 38.460 0.040 0.000 1.242 20 Y HN 0.023 nan 8.280 nan 0.000 0.540 21 R N 3.798 124.149 120.500 -0.249 0.000 3.741 21 R HA -0.224 4.109 4.340 -0.011 0.000 0.292 21 R C 1.007 177.339 176.300 0.053 0.000 1.176 21 R CA 1.063 57.144 56.100 -0.033 0.000 0.794 21 R CB -2.198 28.213 30.300 0.186 0.000 1.213 21 R HN 1.442 nan 8.270 nan 0.000 0.494 22 G N -1.773 107.031 108.800 0.006 0.000 2.176 22 G HA2 -0.364 3.590 3.960 -0.011 0.000 0.253 22 G HA3 -0.364 3.590 3.960 -0.011 0.000 0.253 22 G C -0.233 174.537 174.900 -0.216 0.000 0.979 22 G CA 0.348 45.371 45.100 -0.128 0.000 0.641 22 G HN 0.362 nan 8.290 nan 0.000 0.530 23 Y N 2.520 122.889 120.300 0.115 0.000 2.404 23 Y HA 0.516 5.059 4.550 -0.011 0.000 0.344 23 Y C 1.285 177.297 175.900 0.187 0.000 0.970 23 Y CA -0.216 57.919 58.100 0.057 0.000 1.180 23 Y CB 1.057 39.405 38.460 -0.187 0.000 1.138 23 Y HN 0.378 nan 8.280 nan 0.000 0.510 24 S N 2.470 118.298 115.700 0.212 0.000 2.566 24 S HA -0.056 4.408 4.470 -0.011 0.000 0.280 24 S C 1.223 176.005 174.600 0.304 0.000 1.343 24 S CA -0.738 57.594 58.200 0.219 0.000 1.036 24 S CB 0.728 64.017 63.200 0.149 0.000 0.866 24 S HN 0.775 nan 8.310 nan 0.000 0.526 25 L N 3.032 124.427 121.223 0.287 0.000 2.051 25 L HA 0.008 4.342 4.340 -0.011 0.000 0.214 25 L C 2.423 179.451 176.870 0.264 0.000 1.076 25 L CA 2.539 57.562 54.840 0.305 0.000 0.758 25 L CB -1.487 40.675 42.059 0.173 0.000 0.890 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -1.192 107.741 108.800 0.222 0.000 2.448 26 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.219 26 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.219 26 G C 1.477 176.477 174.900 0.167 0.000 1.127 26 G CA 0.692 45.940 45.100 0.246 0.000 0.766 26 G HN 0.479 nan 8.290 nan 0.000 0.552 27 N N 0.270 119.042 118.700 0.120 0.000 2.120 27 N HA -0.127 4.607 4.740 -0.011 0.000 0.188 27 N C 1.972 177.342 175.510 -0.234 0.000 1.024 27 N CA 1.276 54.337 53.050 0.018 0.000 0.852 27 N CB -0.272 38.175 38.487 -0.067 0.000 1.003 27 N HN 0.590 nan 8.380 nan 0.000 0.424 28 W N 1.142 122.373 121.300 -0.116 0.000 2.381 28 W HA -0.039 4.614 4.660 -0.011 0.000 0.301 28 W C 2.398 178.770 176.519 -0.246 0.000 1.205 28 W CA 0.073 57.258 57.345 -0.266 0.000 1.285 28 W CB -0.798 28.512 29.460 -0.250 0.000 1.133 28 W HN -0.196 nan 8.180 nan 0.000 0.521 29 V N -0.259 119.680 119.914 0.042 0.000 2.343 29 V HA -0.344 3.769 4.120 -0.011 0.000 0.247 29 V C 2.214 178.106 176.094 -0.337 0.000 1.051 29 V CA 1.771 64.050 62.300 -0.036 0.000 1.036 29 V CB -1.248 30.623 31.823 0.079 0.000 0.654 29 V HN 0.449 nan 8.190 nan 0.000 0.451 30 c N 0.453 118.661 118.600 -0.654 0.000 2.432 30 c HA -0.125 4.438 4.570 -0.011 0.000 0.277 30 c C 3.085 176.800 174.090 -0.624 0.000 1.249 30 c CA 0.985 56.587 56.329 -1.211 0.000 1.725 30 c CB -1.213 40.832 42.510 -0.774 0.000 2.028 30 c HN 0.582 nan 8.230 nan 0.000 0.477 31 A N 0.218 122.873 122.820 -0.276 0.000 1.933 31 A HA 0.124 4.437 4.320 -0.011 0.000 0.218 31 A C 2.462 179.925 177.584 -0.202 0.000 1.175 31 A CA 2.172 54.112 52.037 -0.162 0.000 0.628 31 A CB -1.098 17.715 19.000 -0.310 0.000 0.814 31 A HN 0.853 nan 8.150 nan 0.000 0.444 32 A N -0.021 122.677 122.820 -0.204 0.000 1.930 32 A HA -0.126 4.188 4.320 -0.011 0.000 0.217 32 A C 2.053 179.498 177.584 -0.233 0.000 1.175 32 A CA 2.291 54.270 52.037 -0.098 0.000 0.627 32 A CB -0.402 18.628 19.000 0.051 0.000 0.815 32 A HN 0.492 nan 8.150 nan 0.000 0.443 33 K N -0.546 119.515 120.400 -0.566 0.000 2.009 33 K HA -0.122 4.191 4.320 -0.011 0.000 0.210 33 K C 1.367 177.527 176.600 -0.733 0.000 1.049 33 K CA 1.947 57.536 56.287 -1.164 0.000 0.929 33 K CB -0.640 30.903 32.500 -1.595 0.000 0.714 33 K HN 0.330 nan 8.250 nan 0.000 0.440 34 F N 1.238 120.985 119.950 -0.338 0.000 2.325 34 F HA 0.030 4.551 4.527 -0.009 0.000 0.299 34 F C 2.283 178.017 175.800 -0.110 0.000 1.090 34 F CA 0.839 58.729 58.000 -0.184 0.000 1.392 34 F CB -0.304 38.616 39.000 -0.133 0.000 1.053 34 F HN 0.147 nan 8.300 nan 0.000 0.521 35 Q N -0.677 119.154 119.800 0.052 0.000 2.163 35 Q HA -0.010 4.323 4.340 -0.011 0.000 0.198 35 Q C 1.868 177.889 176.000 0.034 0.000 0.954 35 Q CA 1.655 57.501 55.803 0.072 0.000 0.851 35 Q CB -0.075 28.724 28.738 0.102 0.000 0.928 35 Q HN 0.489 nan 8.270 nan 0.000 0.459 36 S N -1.489 114.200 115.700 -0.019 0.000 2.787 36 S HA 0.092 4.555 4.470 -0.011 0.000 0.255 36 S C 0.440 175.019 174.600 -0.036 0.000 1.051 36 S CA 0.016 58.217 58.200 0.002 0.000 1.124 36 S CB 0.313 63.541 63.200 0.047 0.000 1.104 36 S HN 0.221 nan 8.310 nan 0.000 0.623 37 N N 1.147 119.743 118.700 -0.174 0.000 2.725 37 N HA -0.218 4.516 4.740 -0.011 0.000 0.249 37 N C -0.485 174.935 175.510 -0.151 0.000 1.103 37 N CA 0.939 53.818 53.050 -0.285 0.000 0.707 37 N CB -2.281 36.138 38.487 -0.114 0.000 1.043 37 N HN 0.582 nan 8.380 nan 0.000 0.553 38 F N -3.660 116.289 119.950 -0.002 0.000 2.953 38 F HA -0.259 4.260 4.527 -0.012 0.000 0.292 38 F C 0.780 176.654 175.800 0.123 0.000 0.747 38 F CA 0.616 58.641 58.000 0.042 0.000 1.222 38 F CB -2.130 36.921 39.000 0.085 0.000 1.457 38 F HN 0.364 nan 8.300 nan 0.000 0.383 39 N N 0.995 119.833 118.700 0.229 0.000 2.439 39 N HA 0.272 5.005 4.740 -0.011 0.000 0.249 39 N C 1.220 176.830 175.510 0.167 0.000 1.003 39 N CA 0.653 53.813 53.050 0.184 0.000 0.942 39 N CB 1.197 39.752 38.487 0.113 0.000 1.115 39 N HN 0.228 nan 8.380 nan 0.000 0.505 40 T N 0.810 115.481 114.554 0.196 0.000 2.962 40 T HA -0.128 4.215 4.350 -0.011 0.000 0.270 40 T C 0.961 175.737 174.700 0.127 0.000 1.088 40 T CA 1.197 63.395 62.100 0.163 0.000 1.127 40 T CB -0.083 68.897 68.868 0.187 0.000 0.883 40 T HN 0.586 nan 8.240 nan 0.000 0.493 41 Q N 0.849 120.715 119.800 0.111 0.000 2.320 41 Q HA 0.461 4.794 4.340 -0.011 0.000 0.201 41 Q C 0.774 176.825 176.000 0.085 0.000 0.910 41 Q CA -0.205 55.657 55.803 0.097 0.000 0.946 41 Q CB 0.131 28.915 28.738 0.076 0.000 1.062 41 Q HN 0.693 nan 8.270 nan 0.000 0.503 42 A N 1.906 124.774 122.820 0.080 0.000 2.520 42 A HA 0.250 4.563 4.320 -0.011 0.000 0.245 42 A C 0.406 178.001 177.584 0.017 0.000 1.072 42 A CA 0.312 52.379 52.037 0.048 0.000 0.761 42 A CB 0.067 19.096 19.000 0.049 0.000 1.004 42 A HN 0.232 nan 8.150 nan 0.000 0.499 43 T N 0.604 115.135 114.554 -0.037 0.000 2.912 43 T HA 0.703 5.046 4.350 -0.011 0.000 0.299 43 T C -0.951 173.668 174.700 -0.135 0.000 1.052 43 T CA -1.060 60.941 62.100 -0.164 0.000 0.996 43 T CB 1.550 70.300 68.868 -0.196 0.000 1.070 43 T HN 0.571 nan 8.240 nan 0.000 0.465 44 N N 1.089 119.682 118.700 -0.180 0.000 2.425 44 N HA 0.349 5.082 4.740 -0.011 0.000 0.289 44 N C -1.199 174.240 175.510 -0.118 0.000 1.074 44 N CA -0.748 52.240 53.050 -0.103 0.000 0.905 44 N CB 2.898 41.355 38.487 -0.051 0.000 1.586 44 N HN 0.543 nan 8.380 nan 0.000 0.490 45 R N 1.315 121.766 120.500 -0.082 0.000 2.491 45 R HA 0.197 4.530 4.340 -0.011 0.000 0.283 45 R C 0.060 176.339 176.300 -0.034 0.000 1.072 45 R CA -0.145 55.919 56.100 -0.061 0.000 1.048 45 R CB 0.186 30.462 30.300 -0.040 0.000 0.983 45 R HN 0.507 nan 8.270 nan 0.000 0.450 46 N N 0.610 119.296 118.700 -0.024 0.000 2.492 46 N HA 0.032 4.765 4.740 -0.011 0.000 0.289 46 N C 0.408 175.914 175.510 -0.008 0.000 1.133 46 N CA 0.232 53.278 53.050 -0.007 0.000 0.961 46 N CB 1.492 39.981 38.487 0.005 0.000 1.186 46 N HN 0.684 nan 8.380 nan 0.000 0.493 47 T N -1.103 113.450 114.554 -0.003 0.000 2.849 47 T HA -0.220 4.123 4.350 -0.011 0.000 0.270 47 T C 0.894 175.589 174.700 -0.009 0.000 1.066 47 T CA 1.572 63.670 62.100 -0.004 0.000 1.130 47 T CB -0.313 68.554 68.868 -0.000 0.000 0.864 47 T HN 0.687 nan 8.240 nan 0.000 0.481 48 D N 0.895 121.289 120.400 -0.011 0.000 2.349 48 D HA 0.238 4.871 4.640 -0.011 0.000 0.224 48 D C 1.654 177.936 176.300 -0.031 0.000 1.029 48 D CA 0.601 54.588 54.000 -0.021 0.000 0.879 48 D CB -0.704 40.081 40.800 -0.025 0.000 0.906 48 D HN 0.632 nan 8.370 nan 0.000 0.528 49 G N -0.078 108.709 108.800 -0.023 0.000 2.194 49 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.236 49 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.236 49 G C 0.487 175.376 174.900 -0.020 0.000 0.987 49 G CA 0.370 45.456 45.100 -0.023 0.000 0.635 49 G HN 0.802 nan 8.290 nan 0.000 0.520 50 S N -0.432 115.254 115.700 -0.022 0.000 2.634 50 S HA 0.760 5.224 4.470 -0.011 0.000 0.261 50 S C 0.029 174.632 174.600 0.006 0.000 1.271 50 S CA 0.677 58.874 58.200 -0.004 0.000 0.985 50 S CB 1.966 65.156 63.200 -0.017 0.000 0.968 50 S HN 0.715 nan 8.310 nan 0.000 0.568 51 T N 0.991 115.568 114.554 0.037 0.000 2.909 51 T HA 0.491 4.835 4.350 -0.011 0.000 0.299 51 T C -1.629 172.993 174.700 -0.129 0.000 1.073 51 T CA -0.654 61.378 62.100 -0.114 0.000 0.999 51 T CB 1.517 70.241 68.868 -0.239 0.000 1.098 51 T HN 0.604 nan 8.240 nan 0.000 0.477 52 D N 1.186 121.452 120.400 -0.223 0.000 2.177 52 D HA 0.483 5.117 4.640 -0.011 0.000 0.247 52 D C -1.035 175.084 176.300 -0.302 0.000 1.063 52 D CA 0.055 54.004 54.000 -0.085 0.000 0.867 52 D CB 0.913 41.714 40.800 0.001 0.000 1.168 52 D HN 0.400 nan 8.370 nan 0.000 0.445 53 Y N 0.350 120.708 120.300 0.096 0.000 2.406 53 Y HA 0.534 5.076 4.550 -0.013 0.000 0.340 53 Y C 0.995 176.946 175.900 0.085 0.000 0.975 53 Y CA -0.476 57.672 58.100 0.082 0.000 1.056 53 Y CB 2.164 40.668 38.460 0.074 0.000 1.210 53 Y HN 0.627 nan 8.280 nan 0.000 0.448 54 G N 1.706 110.631 108.800 0.209 0.000 2.698 54 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.225 54 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.225 54 G C 0.383 175.353 174.900 0.117 0.000 1.345 54 G CA -0.155 45.038 45.100 0.155 0.000 0.871 54 G HN 0.746 nan 8.290 nan 0.000 0.540 55 I N -0.139 120.482 120.570 0.084 0.000 2.335 55 I HA 0.027 4.190 4.170 -0.011 0.000 0.251 55 I C 2.140 178.285 176.117 0.045 0.000 1.129 55 I CA 1.728 63.061 61.300 0.056 0.000 1.402 55 I CB -0.096 37.896 38.000 -0.013 0.000 1.069 55 I HN 0.390 nan 8.210 nan 0.000 0.424 56 L N 0.012 121.282 121.223 0.078 0.000 2.808 56 L HA 0.208 4.542 4.340 -0.011 0.000 0.246 56 L C 0.135 177.207 176.870 0.337 0.000 1.153 56 L CA -0.122 54.797 54.840 0.131 0.000 0.956 56 L CB 0.147 42.263 42.059 0.095 0.000 1.270 56 L HN 0.149 nan 8.230 nan 0.000 0.528 57 Q N 0.899 120.840 119.800 0.236 0.000 2.452 57 Q HA -0.176 4.157 4.340 -0.011 0.000 0.318 57 Q C -0.180 175.975 176.000 0.258 0.000 1.386 57 Q CA 0.917 56.853 55.803 0.221 0.000 0.872 57 Q CB -1.744 27.108 28.738 0.190 0.000 1.151 57 Q HN 0.492 nan 8.270 nan 0.000 0.417 58 I N 1.091 121.825 120.570 0.273 0.000 2.496 58 I HA 0.073 4.236 4.170 -0.011 0.000 0.285 58 I C 1.223 177.536 176.117 0.328 0.000 1.080 58 I CA 0.103 61.547 61.300 0.240 0.000 1.404 58 I CB 0.597 38.715 38.000 0.196 0.000 1.403 58 I HN 0.141 nan 8.210 nan 0.000 0.539 59 N N 3.749 122.673 118.700 0.374 0.000 2.438 59 N HA 0.055 4.788 4.740 -0.011 0.000 0.282 59 N C 0.930 176.653 175.510 0.354 0.000 1.037 59 N CA -0.237 53.026 53.050 0.355 0.000 0.942 59 N CB 1.433 40.107 38.487 0.311 0.000 1.136 59 N HN 0.697 nan 8.380 nan 0.000 0.481 60 S N 3.182 119.047 115.700 0.275 0.000 2.507 60 S HA -0.120 4.343 4.470 -0.011 0.000 0.235 60 S C 1.736 176.323 174.600 -0.022 0.000 0.988 60 S CA 0.335 58.634 58.200 0.165 0.000 0.944 60 S CB -0.009 63.322 63.200 0.218 0.000 0.762 60 S HN 0.651 nan 8.310 nan 0.000 0.526 61 R N 0.499 120.937 120.500 -0.104 0.000 2.096 61 R HA 0.004 4.337 4.340 -0.011 0.000 0.235 61 R C 1.055 176.887 176.300 -0.779 0.000 1.127 61 R CA 1.839 57.666 56.100 -0.454 0.000 0.968 61 R CB -0.487 29.524 30.300 -0.483 0.000 0.861 61 R HN 0.680 nan 8.270 nan 0.000 0.440 62 W N -3.666 117.430 121.300 -0.339 0.000 2.974 62 W HA 0.257 4.910 4.660 -0.012 0.000 0.250 62 W C 1.054 177.161 176.519 -0.686 0.000 1.074 62 W CA -0.658 56.255 57.345 -0.721 0.000 1.410 62 W CB -0.042 28.581 29.460 -1.394 0.000 0.846 62 W HN -0.015 nan 8.180 nan 0.000 0.680 63 W N -0.115 121.299 121.300 0.190 0.000 2.901 63 W HA 0.292 4.946 4.660 -0.011 0.000 0.281 63 W C 0.701 177.250 176.519 0.050 0.000 1.167 63 W CA -0.076 57.337 57.345 0.113 0.000 1.506 63 W CB -0.021 29.494 29.460 0.093 0.000 0.985 63 W HN -0.303 nan 8.180 nan 0.000 0.590 64 c N -0.602 118.119 118.600 0.201 0.000 3.171 64 c HA 0.662 5.226 4.570 -0.011 0.000 0.308 64 c C -0.644 173.445 174.090 -0.002 0.000 1.334 64 c CA -1.343 55.030 56.329 0.073 0.000 1.473 64 c CB 0.996 43.515 42.510 0.016 0.000 1.866 64 c HN 0.151 nan 8.230 nan 0.000 0.465 65 N N 0.907 119.582 118.700 -0.041 0.000 2.422 65 N HA 0.477 5.210 4.740 -0.011 0.000 0.266 65 N C 0.077 175.532 175.510 -0.091 0.000 1.007 65 N CA -0.035 52.982 53.050 -0.054 0.000 0.941 65 N CB 1.027 39.490 38.487 -0.041 0.000 1.115 65 N HN 0.862 nan 8.380 nan 0.000 0.492 66 D N 2.073 122.435 120.400 -0.062 0.000 2.469 66 D HA 0.195 4.828 4.640 -0.011 0.000 0.215 66 D C 1.067 177.363 176.300 -0.006 0.000 1.154 66 D CA 0.128 54.099 54.000 -0.048 0.000 0.832 66 D CB -0.365 40.448 40.800 0.022 0.000 1.008 66 D HN 0.681 nan 8.370 nan 0.000 0.506 67 G N 2.049 110.839 108.800 -0.016 0.000 2.189 67 G HA2 -0.389 3.564 3.960 -0.011 0.000 0.267 67 G HA3 -0.389 3.564 3.960 -0.011 0.000 0.267 67 G C 0.817 175.714 174.900 -0.005 0.000 0.975 67 G CA 0.599 45.691 45.100 -0.012 0.000 0.644 67 G HN 0.683 nan 8.290 nan 0.000 0.537 68 R N -1.264 119.238 120.500 0.004 0.000 2.615 68 R HA 0.429 4.763 4.340 -0.011 0.000 0.448 68 R C -0.396 175.901 176.300 -0.004 0.000 1.009 68 R CA 0.161 56.264 56.100 0.005 0.000 1.111 68 R CB -0.043 30.270 30.300 0.021 0.000 1.461 68 R HN 0.127 nan 8.270 nan 0.000 0.587 69 T N 2.885 117.425 114.554 -0.022 0.000 3.155 69 T HA 0.342 4.685 4.350 -0.011 0.000 0.384 69 T C -2.648 172.002 174.700 -0.083 0.000 1.351 69 T CA -1.539 60.531 62.100 -0.049 0.000 1.198 69 T CB 1.552 70.389 68.868 -0.051 0.000 1.106 69 T HN 0.031 nan 8.240 nan 0.000 0.564 70 P HA 0.270 nan 4.420 nan 0.000 0.263 70 P C 1.121 178.349 177.300 -0.119 0.000 1.195 70 P CA 0.932 63.983 63.100 -0.082 0.000 0.762 70 P CB 0.363 32.026 31.700 -0.063 0.000 0.799 71 G N 1.840 110.566 108.800 -0.122 0.000 2.176 71 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.253 71 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.253 71 G C 0.430 175.193 174.900 -0.228 0.000 0.979 71 G CA 0.249 45.259 45.100 -0.151 0.000 0.641 71 G HN 0.800 nan 8.290 nan 0.000 0.530 72 S N -0.360 115.199 115.700 -0.234 0.000 2.655 72 S HA 0.819 5.282 4.470 -0.011 0.000 0.265 72 S C 0.558 175.004 174.600 -0.258 0.000 1.240 72 S CA -0.245 57.755 58.200 -0.333 0.000 0.986 72 S CB 1.581 64.615 63.200 -0.278 0.000 0.985 72 S HN 0.618 nan 8.310 nan 0.000 0.562 73 R N 0.165 120.492 120.500 -0.288 0.000 2.893 73 R HA 0.497 4.830 4.340 -0.011 0.000 0.245 73 R C -0.869 175.376 176.300 -0.093 0.000 1.192 73 R CA -0.885 55.129 56.100 -0.142 0.000 1.077 73 R CB 0.440 30.700 30.300 -0.067 0.000 1.253 73 R HN 0.730 nan 8.270 nan 0.000 0.505 74 N N 1.120 119.802 118.700 -0.031 0.000 2.711 74 N HA 0.094 4.827 4.740 -0.011 0.000 0.263 74 N C -0.224 175.325 175.510 0.066 0.000 1.667 74 N CA 0.001 53.063 53.050 0.020 0.000 0.785 74 N CB 0.475 38.965 38.487 0.005 0.000 1.231 74 N HN 0.395 nan 8.380 nan 0.000 0.503 75 L N -0.132 121.146 121.223 0.092 0.000 2.362 75 L HA 0.075 4.408 4.340 -0.011 0.000 0.219 75 L C 1.709 178.726 176.870 0.245 0.000 1.134 75 L CA 0.851 55.782 54.840 0.151 0.000 0.807 75 L CB -0.725 41.390 42.059 0.094 0.000 0.927 75 L HN 0.534 nan 8.230 nan 0.000 0.447 76 c N -0.862 117.904 118.600 0.277 0.000 2.697 76 c HA 0.222 4.786 4.570 -0.011 0.000 0.267 76 c C 1.284 175.437 174.090 0.105 0.000 1.278 76 c CA -0.595 55.852 56.329 0.196 0.000 1.708 76 c CB -1.616 41.010 42.510 0.193 0.000 1.860 76 c HN 0.729 nan 8.230 nan 0.000 0.589 77 N N 1.202 119.955 118.700 0.088 0.000 2.714 77 N HA -0.191 4.542 4.740 -0.011 0.000 0.253 77 N C -0.667 174.860 175.510 0.029 0.000 1.024 77 N CA 1.025 54.103 53.050 0.048 0.000 0.726 77 N CB -1.254 37.257 38.487 0.041 0.000 0.908 77 N HN 0.747 nan 8.380 nan 0.000 0.542 78 I N -3.821 116.763 120.570 0.023 0.000 3.006 78 I HA 0.706 4.869 4.170 -0.011 0.000 0.306 78 I C -2.650 173.451 176.117 -0.028 0.000 1.250 78 I CA -2.369 58.930 61.300 -0.001 0.000 0.996 78 I CB 2.524 40.524 38.000 -0.001 0.000 1.261 78 I HN -0.220 nan 8.210 nan 0.000 0.442 79 P HA 0.186 nan 4.420 nan 0.000 0.275 79 P C 0.411 177.617 177.300 -0.157 0.000 1.227 79 P CA -0.258 62.789 63.100 -0.089 0.000 0.781 79 P CB 1.219 32.877 31.700 -0.070 0.000 0.906 80 c N 1.589 120.014 118.600 -0.291 0.000 2.410 80 c HA -0.137 4.426 4.570 -0.011 0.000 0.281 80 c C 2.904 176.719 174.090 -0.459 0.000 1.318 80 c CA 1.819 57.806 56.329 -0.569 0.000 1.776 80 c CB -1.856 39.862 42.510 -1.319 0.000 1.942 80 c HN 0.716 nan 8.230 nan 0.000 0.508 81 S N 1.940 117.472 115.700 -0.280 0.000 2.419 81 S HA -0.161 4.302 4.470 -0.011 0.000 0.235 81 S C 1.914 176.484 174.600 -0.050 0.000 1.019 81 S CA 1.417 59.553 58.200 -0.108 0.000 0.982 81 S CB -0.523 62.646 63.200 -0.052 0.000 0.789 81 S HN 0.662 nan 8.310 nan 0.000 0.490 82 A N 1.688 124.470 122.820 -0.062 0.000 2.070 82 A HA 0.185 4.498 4.320 -0.011 0.000 0.220 82 A C 2.119 179.696 177.584 -0.012 0.000 1.159 82 A CA 1.149 53.168 52.037 -0.029 0.000 0.656 82 A CB -0.754 18.227 19.000 -0.032 0.000 0.800 82 A HN 0.601 nan 8.150 nan 0.000 0.453 83 L N -0.839 120.377 121.223 -0.011 0.000 2.610 83 L HA 0.080 4.413 4.340 -0.011 0.000 0.232 83 L C 1.359 178.279 176.870 0.082 0.000 1.149 83 L CA 0.176 55.038 54.840 0.038 0.000 0.872 83 L CB -0.146 41.959 42.059 0.077 0.000 0.992 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.840 119.430 121.223 0.079 0.000 2.693 84 L HA 0.166 4.499 4.340 -0.011 0.000 0.235 84 L C 1.279 178.197 176.870 0.079 0.000 1.127 84 L CA -0.155 54.747 54.840 0.103 0.000 0.914 84 L CB 0.302 42.435 42.059 0.123 0.000 1.193 84 L HN 0.069 nan 8.230 nan 0.000 0.502 85 S N 0.130 115.864 115.700 0.057 0.000 2.573 85 S HA -0.016 4.448 4.470 -0.011 0.000 0.277 85 S C 1.563 176.210 174.600 0.078 0.000 1.346 85 S CA 0.216 58.446 58.200 0.051 0.000 1.034 85 S CB 1.079 64.297 63.200 0.030 0.000 0.879 85 S HN 0.402 nan 8.310 nan 0.000 0.528 86 S N 1.784 117.526 115.700 0.069 0.000 2.474 86 S HA -0.067 4.396 4.470 -0.011 0.000 0.235 86 S C 0.436 175.121 174.600 0.141 0.000 0.997 86 S CA 0.577 58.830 58.200 0.089 0.000 0.949 86 S CB -0.312 62.898 63.200 0.016 0.000 0.766 86 S HN 0.791 nan 8.310 nan 0.000 0.517 87 D N 1.927 122.379 120.400 0.087 0.000 2.313 87 D HA 0.191 4.824 4.640 -0.011 0.000 0.239 87 D C 0.959 177.258 176.300 -0.002 0.000 1.142 87 D CA -0.773 53.268 54.000 0.069 0.000 0.847 87 D CB 0.855 41.682 40.800 0.045 0.000 1.082 87 D HN 0.449 nan 8.370 nan 0.000 0.480 88 I N 1.026 121.543 120.570 -0.088 0.000 3.646 88 I HA 0.009 4.173 4.170 -0.011 0.000 0.301 88 I C 1.093 176.985 176.117 -0.375 0.000 1.276 88 I CA -0.204 60.954 61.300 -0.236 0.000 1.254 88 I CB -0.184 37.601 38.000 -0.359 0.000 1.020 88 I HN 0.090 nan 8.210 nan 0.000 0.473 89 T N 1.868 116.217 114.554 -0.342 0.000 2.665 89 T HA -0.203 4.140 4.350 -0.011 0.000 0.268 89 T C 2.120 176.713 174.700 -0.180 0.000 1.035 89 T CA 2.115 64.039 62.100 -0.292 0.000 1.151 89 T CB -0.212 68.631 68.868 -0.043 0.000 0.862 89 T HN 0.662 nan 8.240 nan 0.000 0.438 90 A N 0.863 123.614 122.820 -0.114 0.000 1.930 90 A HA -0.038 4.276 4.320 -0.011 0.000 0.217 90 A C 2.628 180.157 177.584 -0.092 0.000 1.175 90 A CA 1.777 53.768 52.037 -0.077 0.000 0.627 90 A CB -0.768 18.207 19.000 -0.042 0.000 0.815 90 A HN 0.422 nan 8.150 nan 0.000 0.443 91 S N -0.511 115.122 115.700 -0.111 0.000 2.368 91 S HA -0.116 4.347 4.470 -0.011 0.000 0.225 91 S C 1.921 176.419 174.600 -0.169 0.000 1.030 91 S CA 1.424 59.564 58.200 -0.100 0.000 0.999 91 S CB -0.357 62.789 63.200 -0.090 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.580 122.334 119.914 -0.266 0.000 2.307 92 V HA -0.205 3.908 4.120 -0.011 0.000 0.245 92 V C 1.857 177.763 176.094 -0.313 0.000 1.045 92 V CA 1.764 63.853 62.300 -0.351 0.000 1.024 92 V CB -0.943 30.636 31.823 -0.406 0.000 0.651 92 V HN 0.513 nan 8.190 nan 0.000 0.449 93 N N -0.831 117.736 118.700 -0.221 0.000 2.166 93 N HA -0.231 4.502 4.740 -0.011 0.000 0.186 93 N C 1.915 177.331 175.510 -0.156 0.000 1.019 93 N CA 1.552 54.495 53.050 -0.178 0.000 0.856 93 N CB -0.300 38.127 38.487 -0.099 0.000 0.993 93 N HN 0.518 nan 8.380 nan 0.000 0.426 94 c N 0.903 119.430 118.600 -0.122 0.000 2.446 94 c HA 0.112 4.675 4.570 -0.011 0.000 0.277 94 c C 2.901 176.887 174.090 -0.174 0.000 1.275 94 c CA 0.823 57.090 56.329 -0.103 0.000 1.727 94 c CB -1.147 41.338 42.510 -0.041 0.000 2.010 94 c HN 0.471 nan 8.230 nan 0.000 0.486 95 A N 0.373 123.117 122.820 -0.127 0.000 1.940 95 A HA -0.197 4.116 4.320 -0.011 0.000 0.219 95 A C 2.180 179.726 177.584 -0.064 0.000 1.176 95 A CA 1.879 53.927 52.037 0.018 0.000 0.631 95 A CB -0.577 18.416 19.000 -0.012 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.432 119.787 120.400 -0.302 0.000 2.063 96 K HA -0.192 4.121 4.320 -0.011 0.000 0.208 96 K C 2.185 178.766 176.600 -0.031 0.000 1.048 96 K CA 1.763 57.820 56.287 -0.384 0.000 0.928 96 K CB -0.147 31.927 32.500 -0.710 0.000 0.713 96 K HN 0.507 nan 8.250 nan 0.000 0.442 97 K N 1.368 121.716 120.400 -0.087 0.000 2.057 97 K HA -0.102 4.211 4.320 -0.011 0.000 0.207 97 K C 1.885 178.379 176.600 -0.176 0.000 1.049 97 K CA 1.149 57.408 56.287 -0.047 0.000 0.931 97 K CB -0.036 32.459 32.500 -0.008 0.000 0.714 97 K HN 0.049 nan 8.250 nan 0.000 0.440 98 I N 0.039 120.335 120.570 -0.458 0.000 2.252 98 I HA -0.211 3.953 4.170 -0.011 0.000 0.245 98 I C 2.165 178.100 176.117 -0.303 0.000 1.102 98 I CA 0.794 61.612 61.300 -0.804 0.000 1.385 98 I CB -0.147 37.129 38.000 -1.208 0.000 1.064 98 I HN 0.055 nan 8.210 nan 0.000 0.414 99 V N -0.162 119.761 119.914 0.015 0.000 3.141 99 V HA -0.142 3.972 4.120 -0.011 0.000 0.265 99 V C 1.937 178.125 176.094 0.156 0.000 1.126 99 V CA 1.740 64.144 62.300 0.174 0.000 1.141 99 V CB -0.094 32.005 31.823 0.460 0.000 0.743 99 V HN 0.352 nan 8.190 nan 0.000 0.492 100 S N -0.582 115.203 115.700 0.142 0.000 2.575 100 S HA 0.005 4.468 4.470 -0.011 0.000 0.215 100 S C 1.325 175.973 174.600 0.080 0.000 0.966 100 S CA 0.565 58.843 58.200 0.130 0.000 0.911 100 S CB 0.028 63.325 63.200 0.161 0.000 0.780 100 S HN 0.742 nan 8.310 nan 0.000 0.514 101 D N 0.987 121.420 120.400 0.055 0.000 2.348 101 D HA 0.104 4.737 4.640 -0.011 0.000 0.216 101 D C 1.481 177.800 176.300 0.031 0.000 0.970 101 D CA 1.178 55.218 54.000 0.067 0.000 0.889 101 D CB -0.022 40.846 40.800 0.114 0.000 0.912 101 D HN 0.441 nan 8.370 nan 0.000 0.524 102 G N -0.443 108.376 108.800 0.030 0.000 2.797 102 G HA2 -0.202 3.751 3.960 -0.011 0.000 0.195 102 G HA3 -0.202 3.751 3.960 -0.011 0.000 0.195 102 G C 0.851 175.769 174.900 0.031 0.000 1.026 102 G CA -0.081 45.034 45.100 0.024 0.000 0.759 102 G HN 0.200 nan 8.290 nan 0.000 0.475 103 N N 1.740 120.453 118.700 0.020 0.000 2.214 103 N HA 0.397 5.130 4.740 -0.011 0.000 0.214 103 N C 1.466 177.005 175.510 0.048 0.000 1.132 103 N CA 1.345 54.416 53.050 0.035 0.000 0.856 103 N CB 0.996 39.493 38.487 0.016 0.000 1.020 103 N HN 1.231 nan 8.380 nan 0.000 0.509 104 G N 1.849 110.680 108.800 0.051 0.000 2.566 104 G HA2 -0.350 3.604 3.960 -0.011 0.000 0.280 104 G HA3 -0.350 3.604 3.960 -0.011 0.000 0.280 104 G C 0.790 175.562 174.900 -0.213 0.000 1.225 104 G CA 0.302 45.427 45.100 0.043 0.000 0.966 104 G HN 0.258 nan 8.290 nan 0.000 0.560 105 M N 1.623 120.807 119.600 -0.693 0.000 2.659 105 M HA 0.034 4.507 4.480 -0.011 0.000 0.243 105 M C 2.003 178.157 176.300 -0.244 0.000 1.111 105 M CA 0.476 55.238 55.300 -0.897 0.000 1.070 105 M CB -0.371 30.747 32.600 -2.470 0.000 1.525 105 M HN 0.483 nan 8.290 nan 0.000 0.517 106 N N 1.069 119.784 118.700 0.026 0.000 2.443 106 N HA -0.091 4.642 4.740 -0.011 0.000 0.184 106 N C 1.636 177.219 175.510 0.121 0.000 1.037 106 N CA 1.093 54.297 53.050 0.257 0.000 0.896 106 N CB -0.041 38.583 38.487 0.228 0.000 0.959 106 N HN 0.360 nan 8.380 nan 0.000 0.442 107 A N 0.581 123.375 122.820 -0.044 0.000 2.024 107 A HA -0.121 4.192 4.320 -0.011 0.000 0.220 107 A C 0.727 178.140 177.584 -0.284 0.000 1.164 107 A CA 0.613 52.500 52.037 -0.249 0.000 0.643 107 A CB -0.266 18.395 19.000 -0.565 0.000 0.806 107 A HN 0.310 nan 8.150 nan 0.000 0.451 108 W N 0.282 121.577 121.300 -0.008 0.000 2.311 108 W HA 0.372 5.025 4.660 -0.011 0.000 0.317 108 W C 0.727 177.328 176.519 0.136 0.000 1.065 108 W CA -0.891 56.485 57.345 0.051 0.000 1.364 108 W CB 0.869 30.336 29.460 0.011 0.000 1.233 108 W HN -0.013 nan 8.180 nan 0.000 0.409 109 V N 3.901 123.966 119.914 0.252 0.000 2.282 109 V HA -0.366 3.747 4.120 -0.011 0.000 0.249 109 V C 2.334 178.538 176.094 0.184 0.000 1.057 109 V CA 2.857 65.268 62.300 0.185 0.000 1.032 109 V CB -1.047 30.846 31.823 0.118 0.000 0.645 109 V HN 0.705 nan 8.190 nan 0.000 0.447 110 A N -1.311 121.631 122.820 0.203 0.000 1.972 110 A HA -0.277 4.036 4.320 -0.011 0.000 0.219 110 A C 1.933 179.610 177.584 0.155 0.000 1.169 110 A CA 1.873 53.995 52.037 0.141 0.000 0.635 110 A CB -0.864 18.230 19.000 0.157 0.000 0.810 110 A HN 0.776 nan 8.150 nan 0.000 0.446 111 W N 0.635 121.980 121.300 0.075 0.000 2.355 111 W HA -0.182 4.471 4.660 -0.012 0.000 0.309 111 W C 2.373 178.905 176.519 0.021 0.000 1.206 111 W CA 1.989 59.340 57.345 0.010 0.000 1.284 111 W CB -0.212 29.208 29.460 -0.067 0.000 1.145 111 W HN 0.292 nan 8.180 nan 0.000 0.502 112 R N 0.286 120.884 120.500 0.164 0.000 2.091 112 R HA -0.200 4.134 4.340 -0.011 0.000 0.238 112 R C 1.780 177.950 176.300 -0.217 0.000 1.136 112 R CA 2.038 58.078 56.100 -0.100 0.000 0.959 112 R CB -0.603 29.782 30.300 0.141 0.000 0.856 112 R HN 0.168 nan 8.270 nan 0.000 0.437 113 N N -0.136 118.496 118.700 -0.114 0.000 2.416 113 N HA -0.026 4.707 4.740 -0.011 0.000 0.177 113 N C 0.983 176.383 175.510 -0.185 0.000 1.036 113 N CA 0.884 53.859 53.050 -0.126 0.000 0.901 113 N CB 0.273 38.714 38.487 -0.077 0.000 0.976 113 N HN 0.314 nan 8.380 nan 0.000 0.444 114 R N -1.709 118.660 120.500 -0.219 0.000 2.513 114 R HA 0.325 4.659 4.340 -0.011 0.000 0.245 114 R C 0.956 177.171 176.300 -0.141 0.000 0.908 114 R CA 0.041 55.993 56.100 -0.247 0.000 1.023 114 R CB 0.533 30.565 30.300 -0.447 0.000 1.338 114 R HN 0.115 nan 8.270 nan 0.000 0.575 115 c N 0.516 118.943 118.600 -0.289 0.000 2.426 115 c HA 0.189 4.752 4.570 -0.011 0.000 0.436 115 c C 0.970 174.742 174.090 -0.529 0.000 1.380 115 c CA -0.438 55.710 56.329 -0.302 0.000 2.446 115 c CB 0.168 42.474 42.510 -0.339 0.000 2.794 115 c HN 0.257 nan 8.230 nan 0.000 0.559 116 K N 1.228 120.961 120.400 -1.111 0.000 2.504 116 K HA 0.261 4.575 4.320 -0.011 0.000 0.278 116 K C 1.174 177.551 176.600 -0.372 0.000 1.025 116 K CA 1.321 57.005 56.287 -1.005 0.000 1.093 116 K CB -0.222 31.527 32.500 -1.253 0.000 0.873 116 K HN 0.683 nan 8.250 nan 0.000 0.483 117 G N 2.463 111.162 108.800 -0.169 0.000 2.205 117 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.261 117 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.261 117 G C 0.267 175.150 174.900 -0.029 0.000 0.980 117 G CA 0.727 45.788 45.100 -0.065 0.000 0.632 117 G HN 0.861 nan 8.290 nan 0.000 0.533 118 T N -2.007 112.532 114.554 -0.024 0.000 2.810 118 T HA 0.511 4.855 4.350 -0.011 0.000 0.277 118 T C 0.101 174.846 174.700 0.075 0.000 0.973 118 T CA 0.335 62.453 62.100 0.030 0.000 0.949 118 T CB 1.709 70.618 68.868 0.067 0.000 1.075 118 T HN 0.080 nan 8.240 nan 0.000 0.537 119 D N 0.971 121.419 120.400 0.079 0.000 2.545 119 D HA 0.118 4.751 4.640 -0.011 0.000 0.227 119 D C 1.576 177.960 176.300 0.141 0.000 1.150 119 D CA -0.348 53.700 54.000 0.080 0.000 1.046 119 D CB -0.527 40.293 40.800 0.033 0.000 1.098 119 D HN 0.513 nan 8.370 nan 0.000 0.502 120 V N 0.943 120.986 119.914 0.215 0.000 2.913 120 V HA -0.156 3.958 4.120 -0.011 0.000 0.260 120 V C 1.989 178.282 176.094 0.330 0.000 1.098 120 V CA 0.985 63.515 62.300 0.383 0.000 1.121 120 V CB -0.394 31.620 31.823 0.319 0.000 0.714 120 V HN 0.379 nan 8.190 nan 0.000 0.487 121 Q N 1.288 121.194 119.800 0.178 0.000 2.226 121 Q HA -0.124 4.209 4.340 -0.011 0.000 0.204 121 Q C 2.211 178.259 176.000 0.081 0.000 0.975 121 Q CA 1.942 57.822 55.803 0.129 0.000 0.866 121 Q CB -0.366 28.421 28.738 0.082 0.000 0.915 121 Q HN 0.751 nan 8.270 nan 0.000 0.440 122 A N -0.460 122.363 122.820 0.004 0.000 2.024 122 A HA -0.182 4.132 4.320 -0.011 0.000 0.220 122 A C 1.603 179.062 177.584 -0.208 0.000 1.164 122 A CA 1.187 53.136 52.037 -0.146 0.000 0.643 122 A CB -1.144 17.691 19.000 -0.276 0.000 0.806 122 A HN 0.555 nan 8.150 nan 0.000 0.451 123 W N -0.067 121.264 121.300 0.053 0.000 2.595 123 W HA 0.097 4.749 4.660 -0.013 0.000 0.257 123 W C 1.607 178.155 176.519 0.048 0.000 1.267 123 W CA 0.834 58.215 57.345 0.059 0.000 1.300 123 W CB -0.110 29.392 29.460 0.071 0.000 1.120 123 W HN 0.514 nan 8.180 nan 0.000 0.618 124 I N -0.442 120.246 120.570 0.198 0.000 4.009 124 I HA 0.288 4.452 4.170 -0.011 0.000 0.331 124 I C 1.073 177.230 176.117 0.067 0.000 1.462 124 I CA -0.621 60.757 61.300 0.129 0.000 1.117 124 I CB -0.463 37.611 38.000 0.124 0.000 1.091 124 I HN -0.243 nan 8.210 nan 0.000 0.410 125 R N 1.888 122.409 120.500 0.035 0.000 2.484 125 R HA 0.304 4.637 4.340 -0.011 0.000 0.293 125 R C 0.757 177.062 176.300 0.009 0.000 1.023 125 R CA 0.884 56.989 56.100 0.008 0.000 1.037 125 R CB 0.266 30.549 30.300 -0.027 0.000 0.951 125 R HN 0.475 nan 8.270 nan 0.000 0.418 126 G N 2.119 110.925 108.800 0.010 0.000 2.176 126 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.253 126 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.253 126 G C 0.010 174.918 174.900 0.014 0.000 0.979 126 G CA 0.069 45.174 45.100 0.009 0.000 0.641 126 G HN 0.726 nan 8.290 nan 0.000 0.530 127 c N 1.264 119.876 118.600 0.021 0.000 2.527 127 c HA 0.639 5.202 4.570 -0.011 0.000 0.396 127 c C 1.138 175.239 174.090 0.018 0.000 1.289 127 c CA -0.699 55.642 56.329 0.021 0.000 2.047 127 c CB 0.582 43.110 42.510 0.029 0.000 2.568 127 c HN 0.596 nan 8.230 nan 0.000 0.573 128 R N 2.796 123.304 120.500 0.014 0.000 2.340 128 R HA 0.715 5.049 4.340 -0.011 0.000 0.300 128 R C -0.878 175.428 176.300 0.011 0.000 1.069 128 R CA 0.128 56.235 56.100 0.011 0.000 0.984 128 R CB 0.264 30.569 30.300 0.008 0.000 1.003 128 R HN 0.806 nan 8.270 nan 0.000 0.459 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502