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 1b2k_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT 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 0.000 176.637 176.600 0.062 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 2 V N 4.728 124.661 119.914 0.031 0.000 2.347 2 V HA 0.432 4.551 4.120 -0.002 0.000 0.280 2 V C -0.363 175.784 176.094 0.089 0.000 1.021 2 V CA -0.543 61.834 62.300 0.127 0.000 0.847 2 V CB 0.389 32.278 31.823 0.109 0.000 0.990 2 V HN 0.595 nan 8.190 nan 0.000 0.444 3 F N 2.538 122.532 119.950 0.073 0.000 2.406 3 F HA 0.576 5.102 4.527 -0.001 0.000 0.327 3 F C 1.283 177.050 175.800 -0.056 0.000 1.153 3 F CA 0.551 58.535 58.000 -0.026 0.000 1.218 3 F CB 0.874 39.799 39.000 -0.125 0.000 1.215 3 F HN 0.543 nan 8.300 nan 0.000 0.570 4 G N 1.535 110.393 108.800 0.096 0.000 2.476 4 G HA2 0.249 4.209 3.960 -0.002 0.000 0.286 4 G HA3 0.249 4.209 3.960 -0.002 0.000 0.286 4 G C 0.664 175.476 174.900 -0.147 0.000 1.177 4 G CA -0.579 44.536 45.100 0.026 0.000 0.870 4 G HN 0.762 nan 8.290 nan 0.000 0.528 5 R N 0.205 120.618 120.500 -0.145 0.000 2.097 5 R HA -0.142 4.197 4.340 -0.002 0.000 0.236 5 R C 2.334 178.523 176.300 -0.186 0.000 1.135 5 R CA 2.269 58.199 56.100 -0.284 0.000 0.934 5 R CB -0.588 29.765 30.300 0.089 0.000 0.846 5 R HN 0.545 nan 8.270 nan 0.000 0.431 6 c N 0.413 118.981 118.600 -0.052 0.000 2.446 6 c HA 0.003 4.572 4.570 -0.002 0.000 0.279 6 c C 2.460 176.540 174.090 -0.018 0.000 1.366 6 c CA 0.459 56.775 56.329 -0.022 0.000 1.763 6 c CB -0.711 41.803 42.510 0.007 0.000 1.929 6 c HN 0.644 nan 8.230 nan 0.000 0.509 7 E N 0.777 120.981 120.200 0.005 0.000 2.051 7 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 7 E C 2.061 178.736 176.600 0.126 0.000 0.991 7 E CA 1.121 57.576 56.400 0.092 0.000 0.799 7 E CB -0.159 29.622 29.700 0.135 0.000 0.748 7 E HN 0.512 nan 8.360 nan 0.000 0.449 8 L N 0.895 122.113 121.223 -0.008 0.000 2.056 8 L HA -0.037 4.302 4.340 -0.002 0.000 0.207 8 L C 2.307 179.032 176.870 -0.241 0.000 1.078 8 L CA 2.123 56.759 54.840 -0.340 0.000 0.749 8 L CB -0.747 40.926 42.059 -0.643 0.000 0.901 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.279 122.445 122.820 -0.160 0.000 1.908 9 A HA -0.188 4.132 4.320 -0.002 0.000 0.218 9 A C 2.465 180.020 177.584 -0.048 0.000 1.181 9 A CA 2.116 54.108 52.037 -0.076 0.000 0.627 9 A CB -1.259 17.730 19.000 -0.018 0.000 0.818 9 A HN 0.600 nan 8.150 nan 0.000 0.445 10 A N -0.238 122.565 122.820 -0.028 0.000 1.877 10 A HA 0.149 4.468 4.320 -0.002 0.000 0.216 10 A C 2.544 180.120 177.584 -0.013 0.000 1.186 10 A CA 2.246 54.277 52.037 -0.010 0.000 0.620 10 A CB -1.116 17.890 19.000 0.010 0.000 0.822 10 A HN 1.126 nan 8.150 nan 0.000 0.443 11 A N -0.622 122.199 122.820 0.001 0.000 1.902 11 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 11 A C 2.283 179.904 177.584 0.061 0.000 1.181 11 A CA 1.906 53.973 52.037 0.049 0.000 0.623 11 A CB -0.555 18.473 19.000 0.048 0.000 0.818 11 A HN 0.540 nan 8.150 nan 0.000 0.443 12 M N -1.005 118.551 119.600 -0.072 0.000 2.117 12 M HA -0.144 4.335 4.480 -0.002 0.000 0.262 12 M C 2.297 178.535 176.300 -0.104 0.000 1.065 12 M CA 1.973 57.196 55.300 -0.129 0.000 1.114 12 M CB -0.284 32.200 32.600 -0.193 0.000 1.361 12 M HN 0.481 nan 8.290 nan 0.000 0.408 13 K N 0.529 120.887 120.400 -0.069 0.000 2.057 13 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 13 K C 2.115 178.673 176.600 -0.070 0.000 1.049 13 K CA 1.425 57.679 56.287 -0.055 0.000 0.931 13 K CB -0.080 32.405 32.500 -0.025 0.000 0.714 13 K HN 0.160 nan 8.250 nan 0.000 0.440 14 R N -0.277 120.169 120.500 -0.090 0.000 2.096 14 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 14 R C 1.526 177.681 176.300 -0.242 0.000 1.127 14 R CA 1.475 57.475 56.100 -0.167 0.000 0.968 14 R CB -0.134 30.034 30.300 -0.220 0.000 0.861 14 R HN 0.389 nan 8.270 nan 0.000 0.440 15 H N -0.937 118.053 119.070 -0.133 0.000 2.543 15 H HA 0.104 4.659 4.556 -0.002 0.000 0.269 15 H C 0.732 175.937 175.328 -0.204 0.000 1.005 15 H CA 0.903 56.850 56.048 -0.168 0.000 1.146 15 H CB 0.501 30.137 29.762 -0.211 0.000 1.353 15 H HN 0.591 nan 8.280 nan 0.000 0.595 16 G N 1.168 109.914 108.800 -0.089 0.000 2.160 16 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.244 16 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.244 16 G C 1.034 175.849 174.900 -0.142 0.000 1.022 16 G CA 0.312 45.365 45.100 -0.078 0.000 0.741 16 G HN 0.436 nan 8.290 nan 0.000 0.508 17 L N -0.365 120.688 121.223 -0.284 0.000 2.418 17 L HA 0.133 4.472 4.340 -0.002 0.000 0.218 17 L C 1.298 178.056 176.870 -0.185 0.000 1.125 17 L CA 0.342 54.851 54.840 -0.552 0.000 0.835 17 L CB -0.019 41.433 42.059 -1.011 0.000 0.953 17 L HN 0.257 nan 8.230 nan 0.000 0.454 18 D N 1.243 121.635 120.400 -0.015 0.000 2.363 18 D HA -0.048 4.591 4.640 -0.002 0.000 0.263 18 D C 0.506 176.912 176.300 0.177 0.000 1.258 18 D CA 0.464 54.538 54.000 0.123 0.000 0.907 18 D CB 0.173 41.020 40.800 0.078 0.000 1.107 18 D HN 0.047 nan 8.370 nan 0.000 0.495 19 N N 2.236 121.099 118.700 0.270 0.000 2.878 19 N HA -0.299 4.440 4.740 -0.002 0.000 0.247 19 N C -0.645 175.006 175.510 0.235 0.000 1.021 19 N CA 0.356 53.539 53.050 0.220 0.000 0.873 19 N CB -2.037 36.520 38.487 0.115 0.000 1.128 19 N HN 0.551 nan 8.380 nan 0.000 0.571 20 Y N 2.523 122.954 120.300 0.218 0.000 2.650 20 Y HA 0.075 4.624 4.550 -0.002 0.000 0.331 20 Y C 1.334 177.414 175.900 0.300 0.000 1.165 20 Y CA 0.459 58.664 58.100 0.175 0.000 1.473 20 Y CB 0.419 38.906 38.460 0.044 0.000 1.224 20 Y HN 0.047 nan 8.280 nan 0.000 0.533 21 R N 4.002 124.350 120.500 -0.253 0.000 3.770 21 R HA -0.199 4.140 4.340 -0.002 0.000 0.305 21 R C 0.938 177.220 176.300 -0.029 0.000 1.184 21 R CA 0.984 57.035 56.100 -0.081 0.000 0.823 21 R CB -2.023 28.381 30.300 0.174 0.000 1.285 21 R HN 1.475 nan 8.270 nan 0.000 0.499 22 G N -1.539 107.233 108.800 -0.046 0.000 2.159 22 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.256 22 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.256 22 G C -0.303 174.468 174.900 -0.215 0.000 0.977 22 G CA 0.498 45.508 45.100 -0.150 0.000 0.652 22 G HN 0.348 nan 8.290 nan 0.000 0.531 23 Y N 2.166 122.546 120.300 0.133 0.000 2.369 23 Y HA 0.543 5.092 4.550 -0.002 0.000 0.337 23 Y C 1.145 177.175 175.900 0.216 0.000 0.961 23 Y CA -0.412 57.741 58.100 0.089 0.000 1.186 23 Y CB 1.246 39.627 38.460 -0.132 0.000 1.139 23 Y HN 0.381 nan 8.280 nan 0.000 0.494 24 S N 2.355 118.219 115.700 0.273 0.000 2.576 24 S HA -0.031 4.438 4.470 -0.002 0.000 0.272 24 S C 1.245 176.055 174.600 0.349 0.000 1.352 24 S CA -0.720 57.637 58.200 0.262 0.000 1.021 24 S CB 0.735 64.045 63.200 0.183 0.000 0.887 24 S HN 0.771 nan 8.310 nan 0.000 0.542 25 L N 3.013 124.429 121.223 0.321 0.000 2.051 25 L HA -0.017 4.322 4.340 -0.002 0.000 0.214 25 L C 2.441 179.486 176.870 0.291 0.000 1.076 25 L CA 2.546 57.585 54.840 0.331 0.000 0.758 25 L CB -1.570 40.598 42.059 0.182 0.000 0.890 25 L HN 1.016 nan 8.230 nan 0.000 0.433 26 G N -0.908 108.040 108.800 0.246 0.000 2.469 26 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.220 26 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.220 26 G C 1.514 176.529 174.900 0.193 0.000 1.136 26 G CA 0.916 46.178 45.100 0.269 0.000 0.759 26 G HN 0.502 nan 8.290 nan 0.000 0.562 27 N N 0.207 118.993 118.700 0.143 0.000 2.120 27 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 27 N C 1.998 177.372 175.510 -0.226 0.000 1.024 27 N CA 1.290 54.360 53.050 0.034 0.000 0.852 27 N CB -0.302 38.136 38.487 -0.082 0.000 1.003 27 N HN 0.609 nan 8.380 nan 0.000 0.424 28 W N 1.142 122.381 121.300 -0.102 0.000 2.381 28 W HA -0.043 4.617 4.660 0.000 0.000 0.301 28 W C 2.390 178.774 176.519 -0.224 0.000 1.205 28 W CA 0.115 57.309 57.345 -0.251 0.000 1.285 28 W CB -0.780 28.541 29.460 -0.232 0.000 1.133 28 W HN -0.197 nan 8.180 nan 0.000 0.521 29 V N -0.305 119.653 119.914 0.072 0.000 2.343 29 V HA -0.348 3.772 4.120 -0.002 0.000 0.247 29 V C 2.177 178.131 176.094 -0.235 0.000 1.051 29 V CA 1.751 64.055 62.300 0.007 0.000 1.036 29 V CB -1.311 30.580 31.823 0.113 0.000 0.654 29 V HN 0.442 nan 8.190 nan 0.000 0.451 30 c N 0.359 118.641 118.600 -0.531 0.000 2.429 30 c HA -0.099 4.470 4.570 -0.002 0.000 0.277 30 c C 3.079 176.831 174.090 -0.564 0.000 1.262 30 c CA 0.866 56.521 56.329 -1.123 0.000 1.733 30 c CB -1.215 40.755 42.510 -0.900 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.404 123.081 122.820 -0.239 0.000 1.877 31 A HA 0.099 4.418 4.320 -0.002 0.000 0.216 31 A C 2.500 179.970 177.584 -0.190 0.000 1.186 31 A CA 2.249 54.199 52.037 -0.144 0.000 0.620 31 A CB -1.269 17.518 19.000 -0.355 0.000 0.822 31 A HN 0.842 nan 8.150 nan 0.000 0.443 32 A N -0.059 122.653 122.820 -0.180 0.000 1.940 32 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 32 A C 2.062 179.530 177.584 -0.193 0.000 1.176 32 A CA 2.487 54.480 52.037 -0.073 0.000 0.631 32 A CB -0.437 18.605 19.000 0.071 0.000 0.814 32 A HN 0.513 nan 8.150 nan 0.000 0.446 33 K N -0.640 119.465 120.400 -0.491 0.000 2.002 33 K HA -0.109 4.211 4.320 -0.002 0.000 0.209 33 K C 1.244 177.365 176.600 -0.798 0.000 1.048 33 K CA 1.948 57.533 56.287 -1.171 0.000 0.930 33 K CB -0.588 30.994 32.500 -1.531 0.000 0.714 33 K HN 0.358 nan 8.250 nan 0.000 0.438 34 F N 1.008 120.757 119.950 -0.334 0.000 2.664 34 F HA 0.169 4.695 4.527 -0.001 0.000 0.296 34 F C 2.011 177.748 175.800 -0.105 0.000 1.125 34 F CA 0.400 58.286 58.000 -0.190 0.000 1.444 34 F CB -0.008 38.901 39.000 -0.153 0.000 1.114 34 F HN 0.083 nan 8.300 nan 0.000 0.576 35 E N -0.225 120.001 120.200 0.043 0.000 2.086 35 E HA -0.039 4.310 4.350 -0.002 0.000 0.190 35 E C 1.906 178.531 176.600 0.041 0.000 0.975 35 E CA 1.563 58.010 56.400 0.078 0.000 0.813 35 E CB -0.179 29.579 29.700 0.097 0.000 0.768 35 E HN 0.385 nan 8.360 nan 0.000 0.457 36 S N -0.835 114.856 115.700 -0.015 0.000 2.817 36 S HA 0.114 4.583 4.470 -0.002 0.000 0.262 36 S C 0.454 175.024 174.600 -0.049 0.000 1.051 36 S CA 0.011 58.211 58.200 -0.000 0.000 1.185 36 S CB 0.315 63.544 63.200 0.047 0.000 1.152 36 S HN 0.037 nan 8.310 nan 0.000 0.653 37 N N 1.151 119.730 118.700 -0.202 0.000 2.747 37 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 37 N C -0.464 174.911 175.510 -0.225 0.000 1.107 37 N CA 0.929 53.767 53.050 -0.353 0.000 0.707 37 N CB -2.251 36.144 38.487 -0.153 0.000 1.054 37 N HN 0.564 nan 8.380 nan 0.000 0.555 38 F N -3.500 116.443 119.950 -0.013 0.000 2.953 38 F HA -0.261 4.265 4.527 -0.002 0.000 0.292 38 F C 0.824 176.697 175.800 0.121 0.000 0.747 38 F CA 0.660 58.685 58.000 0.043 0.000 1.222 38 F CB -2.166 36.884 39.000 0.084 0.000 1.457 38 F HN 0.369 nan 8.300 nan 0.000 0.383 39 N N 1.047 119.880 118.700 0.222 0.000 2.439 39 N HA 0.267 5.006 4.740 -0.002 0.000 0.249 39 N C 1.205 176.814 175.510 0.165 0.000 1.003 39 N CA 0.668 53.824 53.050 0.177 0.000 0.942 39 N CB 1.115 39.665 38.487 0.105 0.000 1.115 39 N HN 0.229 nan 8.380 nan 0.000 0.505 40 T N 0.670 115.344 114.554 0.200 0.000 3.007 40 T HA -0.114 4.235 4.350 -0.002 0.000 0.270 40 T C 0.848 175.626 174.700 0.129 0.000 1.107 40 T CA 1.196 63.399 62.100 0.172 0.000 1.118 40 T CB -0.058 68.937 68.868 0.212 0.000 0.889 40 T HN 0.580 nan 8.240 nan 0.000 0.506 41 Q N 0.624 120.492 119.800 0.112 0.000 2.220 41 Q HA 0.500 4.839 4.340 -0.002 0.000 0.205 41 Q C 0.566 176.617 176.000 0.084 0.000 0.865 41 Q CA -0.334 55.528 55.803 0.098 0.000 0.960 41 Q CB 0.518 29.304 28.738 0.079 0.000 1.097 41 Q HN 0.667 nan 8.270 nan 0.000 0.493 42 A N 1.925 124.792 122.820 0.078 0.000 2.477 42 A HA 0.308 4.627 4.320 -0.002 0.000 0.246 42 A C 0.390 177.987 177.584 0.021 0.000 1.078 42 A CA 0.340 52.406 52.037 0.048 0.000 0.770 42 A CB 0.127 19.157 19.000 0.049 0.000 1.011 42 A HN 0.217 nan 8.150 nan 0.000 0.494 43 T N 0.029 114.564 114.554 -0.032 0.000 2.971 43 T HA 0.570 4.919 4.350 -0.002 0.000 0.304 43 T C -0.957 173.661 174.700 -0.136 0.000 1.038 43 T CA -0.811 61.199 62.100 -0.150 0.000 1.007 43 T CB 1.219 69.970 68.868 -0.196 0.000 1.055 43 T HN 0.765 nan 8.240 nan 0.000 0.451 44 N N 1.331 119.929 118.700 -0.170 0.000 2.346 44 N HA 0.586 5.325 4.740 -0.002 0.000 0.289 44 N C -1.074 174.359 175.510 -0.127 0.000 1.027 44 N CA -0.759 52.229 53.050 -0.104 0.000 0.864 44 N CB 1.287 39.746 38.487 -0.047 0.000 1.370 44 N HN 0.389 nan 8.380 nan 0.000 0.481 45 R N 1.813 122.259 120.500 -0.090 0.000 2.308 45 R HA 0.370 4.709 4.340 -0.002 0.000 0.305 45 R C -0.579 175.696 176.300 -0.042 0.000 1.053 45 R CA -0.430 55.625 56.100 -0.074 0.000 0.957 45 R CB -0.034 30.235 30.300 -0.053 0.000 1.022 45 R HN 0.681 nan 8.270 nan 0.000 0.461 46 N N -0.735 117.945 118.700 -0.033 0.000 2.487 46 N HA 0.113 4.852 4.740 -0.002 0.000 0.292 46 N C 0.579 176.082 175.510 -0.013 0.000 1.108 46 N CA -0.366 52.676 53.050 -0.014 0.000 0.956 46 N CB 1.361 39.846 38.487 -0.002 0.000 1.176 46 N HN 0.604 nan 8.380 nan 0.000 0.484 47 T N -2.668 111.883 114.554 -0.006 0.000 3.077 47 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 47 T C 0.680 175.374 174.700 -0.009 0.000 1.146 47 T CA 1.081 63.178 62.100 -0.006 0.000 1.091 47 T CB -0.491 68.377 68.868 -0.001 0.000 0.892 47 T HN 0.680 nan 8.240 nan 0.000 0.533 48 D N -0.203 120.190 120.400 -0.011 0.000 2.342 48 D HA 0.352 4.991 4.640 -0.002 0.000 0.221 48 D C 1.583 177.861 176.300 -0.038 0.000 1.101 48 D CA 0.251 54.239 54.000 -0.021 0.000 0.837 48 D CB -0.519 40.272 40.800 -0.016 0.000 0.938 48 D HN 0.435 nan 8.370 nan 0.000 0.508 49 G N -0.091 108.689 108.800 -0.032 0.000 2.199 49 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.254 49 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.254 49 G C 0.481 175.359 174.900 -0.038 0.000 0.982 49 G CA 0.417 45.496 45.100 -0.036 0.000 0.632 49 G HN 0.875 nan 8.290 nan 0.000 0.529 50 S N -0.599 115.076 115.700 -0.043 0.000 2.713 50 S HA 0.846 5.315 4.470 -0.002 0.000 0.283 50 S C -0.170 174.422 174.600 -0.013 0.000 1.161 50 S CA 0.536 58.717 58.200 -0.032 0.000 0.999 50 S CB 2.442 65.605 63.200 -0.063 0.000 1.039 50 S HN 0.737 nan 8.310 nan 0.000 0.548 51 T N 1.375 115.939 114.554 0.018 0.000 2.909 51 T HA 0.476 4.825 4.350 -0.002 0.000 0.299 51 T C -1.801 172.821 174.700 -0.130 0.000 1.073 51 T CA -0.745 61.280 62.100 -0.124 0.000 0.999 51 T CB 1.484 70.174 68.868 -0.295 0.000 1.098 51 T HN 0.630 nan 8.240 nan 0.000 0.477 52 D N 1.622 121.896 120.400 -0.211 0.000 2.232 52 D HA 0.411 5.050 4.640 -0.002 0.000 0.242 52 D C -0.912 175.258 176.300 -0.216 0.000 1.093 52 D CA 0.003 53.969 54.000 -0.056 0.000 0.845 52 D CB 0.953 41.764 40.800 0.018 0.000 1.124 52 D HN 0.402 nan 8.370 nan 0.000 0.467 53 Y N 0.475 120.832 120.300 0.095 0.000 2.393 53 Y HA 0.519 5.068 4.550 -0.001 0.000 0.341 53 Y C 1.203 177.155 175.900 0.087 0.000 0.988 53 Y CA -0.405 57.744 58.100 0.081 0.000 1.078 53 Y CB 2.064 40.567 38.460 0.071 0.000 1.203 53 Y HN 0.630 nan 8.280 nan 0.000 0.453 54 G N 1.755 110.687 108.800 0.220 0.000 2.741 54 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.222 54 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.222 54 G C 0.549 175.520 174.900 0.118 0.000 1.364 54 G CA -0.044 45.150 45.100 0.157 0.000 0.866 54 G HN 0.815 nan 8.290 nan 0.000 0.555 55 I N -0.276 120.347 120.570 0.089 0.000 2.315 55 I HA -0.038 4.131 4.170 -0.002 0.000 0.251 55 I C 2.088 178.232 176.117 0.045 0.000 1.125 55 I CA 1.908 63.242 61.300 0.057 0.000 1.392 55 I CB -0.101 37.893 38.000 -0.010 0.000 1.065 55 I HN 0.395 nan 8.210 nan 0.000 0.424 56 L N 0.366 121.635 121.223 0.077 0.000 2.910 56 L HA 0.206 4.545 4.340 -0.002 0.000 0.252 56 L C 0.054 177.126 176.870 0.336 0.000 1.195 56 L CA -0.193 54.724 54.840 0.129 0.000 1.003 56 L CB 0.065 42.184 42.059 0.101 0.000 1.328 56 L HN 0.170 nan 8.230 nan 0.000 0.540 57 Q N 1.246 121.186 119.800 0.234 0.000 2.431 57 Q HA -0.190 4.149 4.340 -0.002 0.000 0.344 57 Q C -0.159 175.997 176.000 0.259 0.000 1.384 57 Q CA 1.012 56.949 55.803 0.224 0.000 0.984 57 Q CB -1.526 27.333 28.738 0.201 0.000 1.204 57 Q HN 0.505 nan 8.270 nan 0.000 0.392 58 I N 1.092 121.826 120.570 0.273 0.000 2.496 58 I HA 0.049 4.218 4.170 -0.002 0.000 0.285 58 I C 1.347 177.662 176.117 0.330 0.000 1.080 58 I CA -0.027 61.430 61.300 0.262 0.000 1.404 58 I CB 0.550 38.689 38.000 0.230 0.000 1.403 58 I HN 0.191 nan 8.210 nan 0.000 0.539 59 N N 3.871 122.792 118.700 0.368 0.000 2.513 59 N HA -0.017 4.722 4.740 -0.002 0.000 0.268 59 N C 0.961 176.653 175.510 0.305 0.000 1.180 59 N CA -0.044 53.208 53.050 0.336 0.000 0.948 59 N CB 1.126 39.818 38.487 0.341 0.000 1.083 59 N HN 0.702 nan 8.380 nan 0.000 0.455 60 S N 3.138 118.972 115.700 0.223 0.000 2.561 60 S HA -0.035 4.434 4.470 -0.002 0.000 0.225 60 S C 1.631 176.181 174.600 -0.084 0.000 0.977 60 S CA 0.214 58.491 58.200 0.127 0.000 0.926 60 S CB 0.119 63.460 63.200 0.234 0.000 0.769 60 S HN 0.675 nan 8.310 nan 0.000 0.533 61 R N -0.232 120.117 120.500 -0.251 0.000 2.127 61 R HA 0.121 4.460 4.340 -0.002 0.000 0.217 61 R C 1.018 176.824 176.300 -0.823 0.000 1.074 61 R CA 1.302 57.012 56.100 -0.650 0.000 0.991 61 R CB 0.011 29.710 30.300 -1.002 0.000 0.895 61 R HN 0.628 nan 8.270 nan 0.000 0.450 62 W N -2.777 118.316 121.300 -0.346 0.000 3.097 62 W HA 0.281 4.941 4.660 -0.001 0.000 0.245 62 W C 1.147 177.157 176.519 -0.848 0.000 1.120 62 W CA -0.816 56.103 57.345 -0.709 0.000 1.468 62 W CB -0.223 28.575 29.460 -1.104 0.000 0.851 62 W HN -0.021 nan 8.180 nan 0.000 0.692 63 W N 0.597 122.012 121.300 0.192 0.000 2.630 63 W HA 0.210 4.869 4.660 -0.002 0.000 0.275 63 W C 0.918 177.468 176.519 0.051 0.000 1.192 63 W CA 0.420 57.831 57.345 0.111 0.000 1.410 63 W CB -0.408 29.112 29.460 0.101 0.000 1.075 63 W HN -0.301 nan 8.180 nan 0.000 0.581 64 c N -0.049 118.669 118.600 0.198 0.000 2.889 64 c HA 0.666 5.235 4.570 -0.002 0.000 0.307 64 c C -0.468 173.613 174.090 -0.015 0.000 1.251 64 c CA -1.380 54.992 56.329 0.072 0.000 1.593 64 c CB 0.836 43.365 42.510 0.032 0.000 2.104 64 c HN 0.241 nan 8.230 nan 0.000 0.476 65 N N 1.064 119.734 118.700 -0.050 0.000 2.422 65 N HA 0.411 5.150 4.740 -0.002 0.000 0.266 65 N C 0.108 175.554 175.510 -0.106 0.000 1.007 65 N CA -0.082 52.927 53.050 -0.068 0.000 0.941 65 N CB 0.933 39.389 38.487 -0.051 0.000 1.115 65 N HN 0.841 nan 8.380 nan 0.000 0.492 66 D N 2.363 122.706 120.400 -0.095 0.000 2.440 66 D HA 0.178 4.817 4.640 -0.002 0.000 0.216 66 D C 1.091 177.367 176.300 -0.039 0.000 1.150 66 D CA 0.023 53.963 54.000 -0.099 0.000 0.832 66 D CB -0.513 40.251 40.800 -0.060 0.000 0.992 66 D HN 0.715 nan 8.370 nan 0.000 0.502 67 G N 2.235 111.010 108.800 -0.042 0.000 2.200 67 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.268 67 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.268 67 G C 0.916 175.802 174.900 -0.022 0.000 0.986 67 G CA 0.801 45.882 45.100 -0.032 0.000 0.677 67 G HN 0.628 nan 8.290 nan 0.000 0.532 68 R N -1.040 119.451 120.500 -0.015 0.000 2.569 68 R HA 0.265 4.604 4.340 -0.002 0.000 0.422 68 R C -0.505 175.782 176.300 -0.022 0.000 0.980 68 R CA 0.152 56.245 56.100 -0.011 0.000 1.164 68 R CB 0.062 30.369 30.300 0.011 0.000 1.520 68 R HN 0.190 nan 8.270 nan 0.000 0.567 69 T N 3.753 118.281 114.554 -0.044 0.000 2.788 69 T HA 0.367 4.716 4.350 -0.002 0.000 0.296 69 T C -2.651 171.982 174.700 -0.112 0.000 1.009 69 T CA -1.620 60.433 62.100 -0.078 0.000 0.949 69 T CB 1.961 70.771 68.868 -0.096 0.000 0.946 69 T HN 0.005 nan 8.240 nan 0.000 0.453 70 P HA 0.248 nan 4.420 nan 0.000 0.266 70 P C 1.038 178.239 177.300 -0.164 0.000 1.195 70 P CA 0.576 63.610 63.100 -0.109 0.000 0.768 70 P CB 0.312 31.961 31.700 -0.085 0.000 0.838 71 G N 1.509 110.221 108.800 -0.146 0.000 2.179 71 G HA2 -0.255 3.705 3.960 -0.002 0.000 0.257 71 G HA3 -0.255 3.705 3.960 -0.002 0.000 0.257 71 G C 0.390 175.134 174.900 -0.259 0.000 1.010 71 G CA 0.012 45.004 45.100 -0.181 0.000 0.736 71 G HN 0.584 nan 8.290 nan 0.000 0.513 72 S N -0.785 114.785 115.700 -0.218 0.000 2.568 72 S HA 0.412 4.881 4.470 -0.002 0.000 0.282 72 S C 1.483 175.980 174.600 -0.172 0.000 1.338 72 S CA -0.075 57.986 58.200 -0.231 0.000 1.045 72 S CB 1.066 64.175 63.200 -0.153 0.000 0.873 72 S HN 0.431 nan 8.310 nan 0.000 0.516 73 R N 1.411 121.809 120.500 -0.170 0.000 2.310 73 R HA 0.172 4.511 4.340 -0.002 0.000 0.199 73 R C 0.060 176.321 176.300 -0.066 0.000 0.891 73 R CA 0.074 56.121 56.100 -0.089 0.000 1.060 73 R CB -0.577 29.701 30.300 -0.038 0.000 1.188 73 R HN 0.768 nan 8.270 nan 0.000 0.607 74 N N 1.493 120.151 118.700 -0.071 0.000 2.714 74 N HA -0.166 4.573 4.740 -0.002 0.000 0.253 74 N C 0.403 175.933 175.510 0.034 0.000 1.024 74 N CA 0.099 53.144 53.050 -0.007 0.000 0.726 74 N CB -0.836 37.645 38.487 -0.010 0.000 0.908 74 N HN 0.042 nan 8.380 nan 0.000 0.542 75 L N -0.776 120.462 121.223 0.024 0.000 2.265 75 L HA -0.041 4.298 4.340 -0.002 0.000 0.215 75 L C 2.091 179.111 176.870 0.249 0.000 1.117 75 L CA 1.161 56.063 54.840 0.104 0.000 0.782 75 L CB -0.857 41.187 42.059 -0.024 0.000 0.914 75 L HN 0.677 nan 8.230 nan 0.000 0.441 76 c N -0.846 117.933 118.600 0.297 0.000 2.697 76 c HA 0.136 4.705 4.570 -0.002 0.000 0.267 76 c C 1.377 175.539 174.090 0.120 0.000 1.278 76 c CA -0.495 55.968 56.329 0.224 0.000 1.708 76 c CB -1.840 40.810 42.510 0.233 0.000 1.860 76 c HN 0.729 nan 8.230 nan 0.000 0.589 77 N N 1.261 120.018 118.700 0.095 0.000 2.688 77 N HA -0.230 4.510 4.740 -0.002 0.000 0.258 77 N C -0.837 174.695 175.510 0.036 0.000 1.016 77 N CA 0.852 53.933 53.050 0.051 0.000 0.747 77 N CB -0.845 37.669 38.487 0.045 0.000 0.895 77 N HN 0.720 nan 8.380 nan 0.000 0.543 78 I N -3.217 117.372 120.570 0.031 0.000 2.842 78 I HA 0.558 4.727 4.170 -0.002 0.000 0.297 78 I C -2.887 173.220 176.117 -0.017 0.000 1.380 78 I CA -2.041 59.264 61.300 0.009 0.000 1.018 78 I CB 1.985 39.994 38.000 0.015 0.000 1.311 78 I HN -0.199 nan 8.210 nan 0.000 0.439 79 P HA 0.141 nan 4.420 nan 0.000 0.268 79 P C 0.515 177.736 177.300 -0.131 0.000 1.204 79 P CA -0.213 62.840 63.100 -0.079 0.000 0.768 79 P CB 0.857 32.519 31.700 -0.064 0.000 0.842 80 c N 1.581 120.032 118.600 -0.248 0.000 2.410 80 c HA -0.135 4.434 4.570 -0.002 0.000 0.281 80 c C 2.868 176.722 174.090 -0.393 0.000 1.318 80 c CA 1.759 57.811 56.329 -0.462 0.000 1.776 80 c CB -1.800 40.055 42.510 -1.092 0.000 1.942 80 c HN 0.706 nan 8.230 nan 0.000 0.508 81 S N 1.923 117.467 115.700 -0.261 0.000 2.399 81 S HA -0.115 4.354 4.470 -0.002 0.000 0.231 81 S C 1.942 176.513 174.600 -0.048 0.000 1.022 81 S CA 1.347 59.480 58.200 -0.112 0.000 0.983 81 S CB -0.522 62.640 63.200 -0.063 0.000 0.803 81 S HN 0.638 nan 8.310 nan 0.000 0.480 82 A N 1.711 124.498 122.820 -0.055 0.000 2.070 82 A HA 0.205 4.524 4.320 -0.002 0.000 0.220 82 A C 2.109 179.690 177.584 -0.005 0.000 1.159 82 A CA 1.075 53.098 52.037 -0.022 0.000 0.656 82 A CB -0.741 18.245 19.000 -0.024 0.000 0.800 82 A HN 0.601 nan 8.150 nan 0.000 0.453 83 L N -0.828 120.392 121.223 -0.006 0.000 2.599 83 L HA 0.113 4.452 4.340 -0.002 0.000 0.230 83 L C 1.055 177.974 176.870 0.082 0.000 1.141 83 L CA 0.154 55.017 54.840 0.038 0.000 0.877 83 L CB -0.162 41.938 42.059 0.067 0.000 1.009 83 L HN 0.343 nan 8.230 nan 0.000 0.447 84 L N -0.873 120.396 121.223 0.077 0.000 2.769 84 L HA 0.158 4.497 4.340 -0.002 0.000 0.240 84 L C 1.239 178.157 176.870 0.079 0.000 1.163 84 L CA -0.249 54.653 54.840 0.104 0.000 0.962 84 L CB 0.089 42.222 42.059 0.124 0.000 1.258 84 L HN 0.206 nan 8.230 nan 0.000 0.513 85 S N -1.770 113.966 115.700 0.060 0.000 2.624 85 S HA 0.169 4.638 4.470 -0.002 0.000 0.263 85 S C 1.218 175.868 174.600 0.083 0.000 1.287 85 S CA -0.405 57.828 58.200 0.055 0.000 0.990 85 S CB 1.691 64.912 63.200 0.036 0.000 0.950 85 S HN 0.082 nan 8.310 nan 0.000 0.561 86 S N 0.948 116.694 115.700 0.077 0.000 2.406 86 S HA -0.020 4.449 4.470 -0.002 0.000 0.228 86 S C 0.457 175.160 174.600 0.173 0.000 1.020 86 S CA 0.729 58.991 58.200 0.104 0.000 0.965 86 S CB -0.553 62.664 63.200 0.029 0.000 0.798 86 S HN 0.911 nan 8.310 nan 0.000 0.488 87 D N 1.876 122.343 120.400 0.113 0.000 2.264 87 D HA 0.104 4.743 4.640 -0.002 0.000 0.250 87 D C 0.923 177.247 176.300 0.040 0.000 1.113 87 D CA -0.386 53.682 54.000 0.115 0.000 0.871 87 D CB 0.964 41.810 40.800 0.076 0.000 1.167 87 D HN 0.385 nan 8.370 nan 0.000 0.447 88 I N -1.387 119.164 120.570 -0.032 0.000 3.564 88 I HA -0.083 4.086 4.170 -0.002 0.000 0.294 88 I C 1.145 177.044 176.117 -0.363 0.000 1.289 88 I CA -0.274 60.907 61.300 -0.197 0.000 1.325 88 I CB -0.394 37.417 38.000 -0.315 0.000 1.039 88 I HN 0.092 nan 8.210 nan 0.000 0.474 89 T N 2.123 116.453 114.554 -0.372 0.000 2.597 89 T HA -0.291 4.059 4.350 -0.002 0.000 0.267 89 T C 2.168 176.725 174.700 -0.239 0.000 1.053 89 T CA 2.400 64.261 62.100 -0.398 0.000 1.165 89 T CB -0.396 68.422 68.868 -0.083 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.427 90 A N 1.105 123.847 122.820 -0.130 0.000 1.908 90 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 90 A C 2.655 180.182 177.584 -0.095 0.000 1.181 90 A CA 2.186 54.174 52.037 -0.083 0.000 0.627 90 A CB -0.988 17.988 19.000 -0.040 0.000 0.818 90 A HN 0.449 nan 8.150 nan 0.000 0.445 91 S N -0.650 114.985 115.700 -0.108 0.000 2.368 91 S HA -0.125 4.344 4.470 -0.002 0.000 0.225 91 S C 1.907 176.413 174.600 -0.158 0.000 1.030 91 S CA 1.432 59.578 58.200 -0.090 0.000 0.999 91 S CB -0.421 62.732 63.200 -0.078 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.814 122.564 119.914 -0.273 0.000 2.358 92 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 92 V C 2.109 178.011 176.094 -0.320 0.000 1.047 92 V CA 1.535 63.614 62.300 -0.369 0.000 1.035 92 V CB -0.788 30.745 31.823 -0.484 0.000 0.658 92 V HN 0.409 nan 8.190 nan 0.000 0.452 93 N N -0.492 118.068 118.700 -0.233 0.000 2.104 93 N HA -0.190 4.549 4.740 -0.002 0.000 0.190 93 N C 1.862 177.290 175.510 -0.137 0.000 1.024 93 N CA 1.819 54.767 53.050 -0.169 0.000 0.853 93 N CB -0.929 37.499 38.487 -0.098 0.000 1.008 93 N HN 0.552 nan 8.380 nan 0.000 0.424 94 c N 0.883 119.421 118.600 -0.104 0.000 2.446 94 c HA 0.159 4.729 4.570 -0.002 0.000 0.277 94 c C 2.740 176.741 174.090 -0.149 0.000 1.275 94 c CA 0.930 57.212 56.329 -0.080 0.000 1.727 94 c CB -1.244 41.255 42.510 -0.019 0.000 2.010 94 c HN 0.468 nan 8.230 nan 0.000 0.486 95 A N 0.129 122.887 122.820 -0.103 0.000 1.972 95 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 95 A C 2.205 179.777 177.584 -0.019 0.000 1.169 95 A CA 1.778 53.842 52.037 0.044 0.000 0.635 95 A CB -0.577 18.424 19.000 0.002 0.000 0.810 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.554 119.705 120.400 -0.236 0.000 2.147 96 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 96 K C 2.160 178.752 176.600 -0.013 0.000 1.049 96 K CA 1.622 57.733 56.287 -0.293 0.000 0.936 96 K CB -0.093 32.091 32.500 -0.527 0.000 0.722 96 K HN 0.524 nan 8.250 nan 0.000 0.446 97 K N 1.141 121.496 120.400 -0.075 0.000 2.062 97 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 97 K C 1.934 178.427 176.600 -0.179 0.000 1.051 97 K CA 0.893 57.150 56.287 -0.050 0.000 0.941 97 K CB 0.043 32.528 32.500 -0.025 0.000 0.719 97 K HN -0.001 nan 8.250 nan 0.000 0.440 98 I N 0.409 120.701 120.570 -0.463 0.000 2.179 98 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 98 I C 2.207 178.174 176.117 -0.249 0.000 1.088 98 I CA 0.857 61.723 61.300 -0.724 0.000 1.357 98 I CB -0.208 37.157 38.000 -1.059 0.000 1.051 98 I HN 0.037 nan 8.210 nan 0.000 0.409 99 V N -0.082 119.866 119.914 0.057 0.000 2.913 99 V HA -0.179 3.940 4.120 -0.002 0.000 0.260 99 V C 1.876 178.077 176.094 0.179 0.000 1.098 99 V CA 1.931 64.356 62.300 0.209 0.000 1.121 99 V CB -0.152 31.966 31.823 0.493 0.000 0.714 99 V HN 0.377 nan 8.190 nan 0.000 0.487 100 S N -0.818 114.971 115.700 0.148 0.000 2.557 100 S HA 0.085 4.554 4.470 -0.002 0.000 0.223 100 S C 1.039 175.691 174.600 0.087 0.000 0.969 100 S CA 0.159 58.439 58.200 0.134 0.000 0.927 100 S CB 0.067 63.363 63.200 0.160 0.000 0.806 100 S HN 0.607 nan 8.310 nan 0.000 0.489 101 D N 1.223 121.659 120.400 0.061 0.000 2.325 101 D HA 0.260 4.899 4.640 -0.002 0.000 0.234 101 D C 1.369 177.697 176.300 0.046 0.000 1.122 101 D CA 0.604 54.653 54.000 0.082 0.000 0.850 101 D CB -0.291 40.605 40.800 0.160 0.000 0.921 101 D HN 0.437 nan 8.370 nan 0.000 0.513 102 G N 0.378 109.202 108.800 0.040 0.000 2.179 102 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 102 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 102 G C 0.856 175.771 174.900 0.025 0.000 0.990 102 G CA -0.044 45.072 45.100 0.028 0.000 0.646 102 G HN 0.375 nan 8.290 nan 0.000 0.517 103 N N 0.699 119.410 118.700 0.019 0.000 2.160 103 N HA 0.361 5.100 4.740 -0.002 0.000 0.226 103 N C 1.469 177.001 175.510 0.037 0.000 1.256 103 N CA 1.083 54.145 53.050 0.020 0.000 0.890 103 N CB 1.347 39.825 38.487 -0.016 0.000 1.116 103 N HN 1.333 nan 8.380 nan 0.000 0.517 104 G N 2.245 111.083 108.800 0.064 0.000 2.582 104 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.288 104 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.288 104 G C 0.694 175.484 174.900 -0.182 0.000 1.247 104 G CA 0.366 45.524 45.100 0.096 0.000 0.972 104 G HN 0.217 nan 8.290 nan 0.000 0.557 105 M N 1.545 120.738 119.600 -0.678 0.000 2.618 105 M HA 0.055 4.534 4.480 -0.002 0.000 0.240 105 M C 1.963 178.027 176.300 -0.393 0.000 1.123 105 M CA 0.304 55.031 55.300 -0.955 0.000 1.060 105 M CB -0.325 30.713 32.600 -2.603 0.000 1.535 105 M HN 0.472 nan 8.290 nan 0.000 0.507 106 N N 1.177 119.839 118.700 -0.063 0.000 2.443 106 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 106 N C 1.632 177.190 175.510 0.081 0.000 1.037 106 N CA 1.056 54.236 53.050 0.216 0.000 0.896 106 N CB -0.010 38.589 38.487 0.186 0.000 0.959 106 N HN 0.360 nan 8.380 nan 0.000 0.442 107 A N 0.314 123.066 122.820 -0.113 0.000 2.024 107 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 107 A C 0.675 178.036 177.584 -0.371 0.000 1.164 107 A CA 0.610 52.444 52.037 -0.339 0.000 0.643 107 A CB -0.227 18.342 19.000 -0.718 0.000 0.806 107 A HN 0.293 nan 8.150 nan 0.000 0.451 108 W N 0.319 121.607 121.300 -0.021 0.000 2.311 108 W HA 0.387 5.046 4.660 -0.002 0.000 0.317 108 W C 0.675 177.273 176.519 0.132 0.000 1.065 108 W CA -0.899 56.469 57.345 0.040 0.000 1.364 108 W CB 0.963 30.414 29.460 -0.016 0.000 1.233 108 W HN -0.002 nan 8.180 nan 0.000 0.409 109 V N 3.776 123.831 119.914 0.235 0.000 2.282 109 V HA -0.358 3.761 4.120 -0.002 0.000 0.249 109 V C 2.346 178.539 176.094 0.165 0.000 1.057 109 V CA 2.766 65.168 62.300 0.169 0.000 1.032 109 V CB -1.188 30.696 31.823 0.103 0.000 0.645 109 V HN 0.692 nan 8.190 nan 0.000 0.447 110 A N -0.972 121.961 122.820 0.189 0.000 1.933 110 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 110 A C 1.952 179.617 177.584 0.134 0.000 1.175 110 A CA 2.014 54.130 52.037 0.132 0.000 0.628 110 A CB -0.903 18.202 19.000 0.175 0.000 0.814 110 A HN 0.774 nan 8.150 nan 0.000 0.444 111 W N 0.486 121.818 121.300 0.054 0.000 2.379 111 W HA -0.145 4.516 4.660 0.001 0.000 0.307 111 W C 2.381 178.894 176.519 -0.011 0.000 1.200 111 W CA 1.894 59.232 57.345 -0.012 0.000 1.297 111 W CB -0.188 29.226 29.460 -0.077 0.000 1.140 111 W HN 0.257 nan 8.180 nan 0.000 0.507 112 R N 0.268 120.824 120.500 0.093 0.000 2.096 112 R HA -0.173 4.167 4.340 -0.002 0.000 0.235 112 R C 1.574 177.730 176.300 -0.239 0.000 1.127 112 R CA 1.797 57.804 56.100 -0.154 0.000 0.968 112 R CB -0.587 29.795 30.300 0.137 0.000 0.861 112 R HN 0.195 nan 8.270 nan 0.000 0.440 113 N N 0.122 118.735 118.700 -0.144 0.000 2.416 113 N HA -0.031 4.708 4.740 -0.002 0.000 0.177 113 N C 0.849 176.218 175.510 -0.235 0.000 1.036 113 N CA 0.879 53.833 53.050 -0.159 0.000 0.901 113 N CB 0.246 38.669 38.487 -0.106 0.000 0.976 113 N HN 0.282 nan 8.380 nan 0.000 0.444 114 R N -1.769 118.554 120.500 -0.296 0.000 2.544 114 R HA 0.338 4.677 4.340 -0.002 0.000 0.303 114 R C 0.643 176.805 176.300 -0.230 0.000 0.939 114 R CA 0.022 55.901 56.100 -0.369 0.000 1.102 114 R CB 0.512 30.333 30.300 -0.797 0.000 1.440 114 R HN 0.127 nan 8.270 nan 0.000 0.532 115 c N 0.306 118.696 118.600 -0.350 0.000 2.683 115 c HA 0.190 4.759 4.570 -0.002 0.000 0.491 115 c C 0.955 174.711 174.090 -0.556 0.000 1.342 115 c CA -0.451 55.666 56.329 -0.352 0.000 2.476 115 c CB 0.167 42.418 42.510 -0.431 0.000 3.150 115 c HN 0.252 nan 8.230 nan 0.000 0.551 116 K N 1.374 121.119 120.400 -1.090 0.000 2.491 116 K HA 0.287 4.606 4.320 -0.002 0.000 0.279 116 K C 1.191 177.572 176.600 -0.365 0.000 1.026 116 K CA 1.348 57.064 56.287 -0.951 0.000 1.070 116 K CB -0.208 31.619 32.500 -1.122 0.000 0.887 116 K HN 0.692 nan 8.250 nan 0.000 0.481 117 G N 2.423 111.122 108.800 -0.169 0.000 2.205 117 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.261 117 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.261 117 G C 0.270 175.150 174.900 -0.034 0.000 0.980 117 G CA 0.706 45.765 45.100 -0.070 0.000 0.632 117 G HN 0.858 nan 8.290 nan 0.000 0.533 118 T N -2.171 112.365 114.554 -0.029 0.000 2.852 118 T HA 0.535 4.884 4.350 -0.002 0.000 0.281 118 T C 0.011 174.755 174.700 0.073 0.000 0.993 118 T CA 0.340 62.456 62.100 0.027 0.000 0.933 118 T CB 1.783 70.689 68.868 0.063 0.000 1.187 118 T HN 0.074 nan 8.240 nan 0.000 0.559 119 D N 1.039 121.488 120.400 0.082 0.000 2.558 119 D HA 0.140 4.779 4.640 -0.002 0.000 0.221 119 D C 1.572 177.962 176.300 0.150 0.000 1.143 119 D CA -0.552 53.499 54.000 0.085 0.000 1.010 119 D CB -0.366 40.458 40.800 0.039 0.000 1.068 119 D HN 0.501 nan 8.370 nan 0.000 0.511 120 V N 1.029 121.078 119.914 0.224 0.000 2.913 120 V HA -0.197 3.922 4.120 -0.002 0.000 0.260 120 V C 1.669 177.972 176.094 0.347 0.000 1.098 120 V CA 1.109 63.647 62.300 0.397 0.000 1.121 120 V CB -0.809 31.213 31.823 0.332 0.000 0.714 120 V HN 0.354 nan 8.190 nan 0.000 0.487 121 Q N 0.913 120.829 119.800 0.193 0.000 2.437 121 Q HA 0.079 4.418 4.340 -0.002 0.000 0.210 121 Q C 2.302 178.356 176.000 0.090 0.000 0.972 121 Q CA 1.228 57.116 55.803 0.142 0.000 0.903 121 Q CB -0.281 28.513 28.738 0.093 0.000 0.967 121 Q HN 0.803 nan 8.270 nan 0.000 0.486 122 A N -0.275 122.559 122.820 0.023 0.000 2.066 122 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 122 A C 1.100 178.554 177.584 -0.217 0.000 1.157 122 A CA 0.313 52.266 52.037 -0.140 0.000 0.670 122 A CB -0.588 18.251 19.000 -0.268 0.000 0.804 122 A HN 0.491 nan 8.150 nan 0.000 0.453 123 W N 0.034 121.372 121.300 0.064 0.000 2.937 123 W HA 0.140 4.799 4.660 -0.003 0.000 0.245 123 W C 1.313 177.864 176.519 0.054 0.000 1.306 123 W CA 0.684 58.070 57.345 0.068 0.000 1.470 123 W CB -0.107 29.403 29.460 0.083 0.000 1.132 123 W HN 0.490 nan 8.180 nan 0.000 0.675 124 I N -1.374 119.310 120.570 0.189 0.000 4.009 124 I HA 0.292 4.461 4.170 -0.002 0.000 0.331 124 I C 1.147 177.302 176.117 0.064 0.000 1.462 124 I CA -0.635 60.741 61.300 0.126 0.000 1.117 124 I CB -0.464 37.609 38.000 0.121 0.000 1.091 124 I HN -0.249 nan 8.210 nan 0.000 0.410 125 R N 2.103 122.622 120.500 0.032 0.000 2.570 125 R HA 0.309 4.648 4.340 -0.002 0.000 0.277 125 R C 1.015 177.320 176.300 0.007 0.000 1.039 125 R CA 1.122 57.223 56.100 0.003 0.000 1.065 125 R CB 0.300 30.578 30.300 -0.037 0.000 0.964 125 R HN 0.510 nan 8.270 nan 0.000 0.428 126 G N 2.437 111.242 108.800 0.007 0.000 2.234 126 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 126 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 126 G C 0.045 174.954 174.900 0.014 0.000 0.987 126 G CA 0.214 45.319 45.100 0.008 0.000 0.625 126 G HN 0.732 nan 8.290 nan 0.000 0.532 127 c N 1.007 119.620 118.600 0.021 0.000 2.527 127 c HA 0.630 5.199 4.570 -0.002 0.000 0.396 127 c C 1.093 175.194 174.090 0.018 0.000 1.289 127 c CA -0.478 55.864 56.329 0.021 0.000 2.047 127 c CB 0.521 43.048 42.510 0.029 0.000 2.568 127 c HN 0.466 nan 8.230 nan 0.000 0.573 128 R N 2.820 123.328 120.500 0.013 0.000 2.755 128 R HA 0.497 4.836 4.340 -0.002 0.000 0.268 128 R C -0.545 175.760 176.300 0.009 0.000 1.295 128 R CA 0.012 56.118 56.100 0.010 0.000 1.379 128 R CB -0.018 30.286 30.300 0.007 0.000 1.170 128 R HN 0.628 nan 8.270 nan 0.000 0.584 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502