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 2d6b_1_A 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 0.000 176.645 176.600 0.074 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 2 V N 5.148 125.084 119.914 0.038 0.000 2.318 2 V HA 0.384 4.497 4.120 -0.011 0.000 0.271 2 V C -0.295 175.861 176.094 0.103 0.000 1.030 2 V CA -0.464 61.915 62.300 0.132 0.000 0.844 2 V CB 0.083 31.971 31.823 0.109 0.000 1.015 2 V HN 0.543 nan 8.190 nan 0.000 0.460 3 F N 2.817 122.807 119.950 0.067 0.000 2.418 3 F HA 0.525 5.055 4.527 0.005 0.000 0.341 3 F C 1.381 177.151 175.800 -0.050 0.000 1.120 3 F CA 0.460 58.446 58.000 -0.024 0.000 1.232 3 F CB 0.803 39.742 39.000 -0.101 0.000 1.175 3 F HN 0.554 nan 8.300 nan 0.000 0.569 4 G N 2.414 111.259 108.800 0.075 0.000 2.594 4 G HA2 0.105 4.058 3.960 -0.011 0.000 0.243 4 G HA3 0.105 4.058 3.960 -0.011 0.000 0.243 4 G C 0.906 175.681 174.900 -0.209 0.000 1.229 4 G CA -0.503 44.599 45.100 0.003 0.000 0.843 4 G HN 0.813 nan 8.290 nan 0.000 0.578 5 R N 0.105 120.457 120.500 -0.247 0.000 2.097 5 R HA -0.147 4.186 4.340 -0.011 0.000 0.236 5 R C 2.423 178.601 176.300 -0.203 0.000 1.135 5 R CA 2.256 58.122 56.100 -0.390 0.000 0.934 5 R CB -0.664 29.648 30.300 0.019 0.000 0.846 5 R HN 0.554 nan 8.270 nan 0.000 0.431 6 c N 0.550 119.112 118.600 -0.064 0.000 2.435 6 c HA -0.011 4.553 4.570 -0.011 0.000 0.279 6 c C 2.485 176.564 174.090 -0.018 0.000 1.321 6 c CA 0.539 56.852 56.329 -0.027 0.000 1.752 6 c CB -0.790 41.721 42.510 0.001 0.000 1.959 6 c HN 0.648 nan 8.230 nan 0.000 0.500 7 E N 0.723 120.924 120.200 0.002 0.000 2.058 7 E HA -0.260 4.084 4.350 -0.011 0.000 0.194 7 E C 2.036 178.710 176.600 0.124 0.000 0.997 7 E CA 1.245 57.696 56.400 0.085 0.000 0.801 7 E CB -0.185 29.586 29.700 0.119 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.450 8 L N 0.748 121.968 121.223 -0.006 0.000 2.093 8 L HA -0.062 4.272 4.340 -0.011 0.000 0.208 8 L C 2.248 178.997 176.870 -0.201 0.000 1.085 8 L CA 2.033 56.706 54.840 -0.279 0.000 0.755 8 L CB -0.698 41.030 42.059 -0.552 0.000 0.904 8 L HN 0.178 nan 8.230 nan 0.000 0.435 9 A N -0.392 122.349 122.820 -0.131 0.000 1.883 9 A HA -0.180 4.133 4.320 -0.011 0.000 0.217 9 A C 2.449 180.010 177.584 -0.038 0.000 1.186 9 A CA 2.035 54.038 52.037 -0.057 0.000 0.624 9 A CB -1.200 17.797 19.000 -0.005 0.000 0.822 9 A HN 0.560 nan 8.150 nan 0.000 0.444 10 A N -0.449 122.358 122.820 -0.021 0.000 1.930 10 A HA 0.228 4.542 4.320 -0.011 0.000 0.217 10 A C 2.475 180.050 177.584 -0.015 0.000 1.175 10 A CA 1.905 53.937 52.037 -0.010 0.000 0.627 10 A CB -0.898 18.105 19.000 0.006 0.000 0.815 10 A HN 1.034 nan 8.150 nan 0.000 0.443 11 A N -0.355 122.466 122.820 0.002 0.000 1.898 11 A HA -0.099 4.214 4.320 -0.011 0.000 0.216 11 A C 2.244 179.850 177.584 0.037 0.000 1.181 11 A CA 1.752 53.811 52.037 0.037 0.000 0.620 11 A CB -0.538 18.506 19.000 0.073 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.851 118.703 119.600 -0.077 0.000 2.117 12 M HA -0.147 4.326 4.480 -0.011 0.000 0.262 12 M C 2.273 178.512 176.300 -0.102 0.000 1.065 12 M CA 1.983 57.206 55.300 -0.127 0.000 1.114 12 M CB -0.308 32.173 32.600 -0.198 0.000 1.361 12 M HN 0.445 nan 8.290 nan 0.000 0.408 13 K N 0.621 120.980 120.400 -0.068 0.000 2.097 13 K HA -0.194 4.119 4.320 -0.011 0.000 0.206 13 K C 2.120 178.679 176.600 -0.069 0.000 1.049 13 K CA 1.377 57.633 56.287 -0.053 0.000 0.933 13 K CB -0.078 32.408 32.500 -0.024 0.000 0.717 13 K HN 0.169 nan 8.250 nan 0.000 0.442 14 R N -0.326 120.117 120.500 -0.095 0.000 2.120 14 R HA -0.139 4.195 4.340 -0.011 0.000 0.234 14 R C 1.430 177.580 176.300 -0.251 0.000 1.123 14 R CA 1.478 57.473 56.100 -0.175 0.000 0.975 14 R CB -0.121 30.036 30.300 -0.239 0.000 0.866 14 R HN 0.373 nan 8.270 nan 0.000 0.446 15 H N -1.218 117.780 119.070 -0.119 0.000 2.533 15 H HA 0.142 4.691 4.556 -0.012 0.000 0.271 15 H C 0.809 176.029 175.328 -0.180 0.000 1.000 15 H CA 0.925 56.884 56.048 -0.149 0.000 1.149 15 H CB 0.869 30.515 29.762 -0.192 0.000 1.375 15 H HN 0.591 nan 8.280 nan 0.000 0.582 16 G N 0.852 109.612 108.800 -0.067 0.000 2.131 16 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.223 16 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.223 16 G C 1.090 175.924 174.900 -0.111 0.000 0.990 16 G CA 0.298 45.364 45.100 -0.056 0.000 0.671 16 G HN 0.413 nan 8.290 nan 0.000 0.521 17 L N 0.951 122.024 121.223 -0.251 0.000 2.270 17 L HA 0.123 4.456 4.340 -0.011 0.000 0.210 17 L C 1.333 178.094 176.870 -0.181 0.000 1.104 17 L CA 0.698 55.252 54.840 -0.476 0.000 0.804 17 L CB -0.283 41.218 42.059 -0.929 0.000 0.937 17 L HN 0.534 nan 8.230 nan 0.000 0.450 18 D N 1.073 121.456 120.400 -0.028 0.000 2.479 18 D HA -0.158 4.476 4.640 -0.011 0.000 0.257 18 D C 0.089 176.493 176.300 0.174 0.000 1.230 18 D CA 0.329 54.402 54.000 0.122 0.000 0.912 18 D CB 0.211 41.053 40.800 0.069 0.000 1.130 18 D HN 0.177 nan 8.370 nan 0.000 0.515 19 N N 0.401 119.263 118.700 0.270 0.000 2.878 19 N HA -0.263 4.471 4.740 -0.011 0.000 0.247 19 N C -0.512 175.147 175.510 0.248 0.000 1.021 19 N CA 0.402 53.586 53.050 0.223 0.000 0.873 19 N CB -2.089 36.468 38.487 0.117 0.000 1.128 19 N HN 0.676 nan 8.380 nan 0.000 0.571 20 Y N 2.645 123.085 120.300 0.232 0.000 2.465 20 Y HA 0.115 4.659 4.550 -0.010 0.000 0.331 20 Y C 1.380 177.474 175.900 0.322 0.000 1.102 20 Y CA 0.352 58.566 58.100 0.189 0.000 1.358 20 Y CB 0.485 38.978 38.460 0.056 0.000 1.213 20 Y HN 0.025 nan 8.280 nan 0.000 0.525 21 R N 3.981 124.353 120.500 -0.213 0.000 3.741 21 R HA -0.226 4.108 4.340 -0.011 0.000 0.292 21 R C 0.962 177.289 176.300 0.045 0.000 1.176 21 R CA 1.063 57.141 56.100 -0.035 0.000 0.794 21 R CB -2.084 28.321 30.300 0.175 0.000 1.213 21 R HN 1.412 nan 8.270 nan 0.000 0.494 22 G N -1.545 107.257 108.800 0.003 0.000 2.176 22 G HA2 -0.360 3.594 3.960 -0.011 0.000 0.253 22 G HA3 -0.360 3.594 3.960 -0.011 0.000 0.253 22 G C -0.230 174.552 174.900 -0.197 0.000 0.979 22 G CA 0.372 45.401 45.100 -0.120 0.000 0.641 22 G HN 0.361 nan 8.290 nan 0.000 0.530 23 Y N 2.432 122.805 120.300 0.121 0.000 2.404 23 Y HA 0.521 5.065 4.550 -0.011 0.000 0.344 23 Y C 1.251 177.262 175.900 0.185 0.000 0.970 23 Y CA -0.197 57.933 58.100 0.049 0.000 1.180 23 Y CB 1.182 39.500 38.460 -0.237 0.000 1.138 23 Y HN 0.381 nan 8.280 nan 0.000 0.510 24 S N 2.713 118.550 115.700 0.228 0.000 2.573 24 S HA -0.038 4.426 4.470 -0.011 0.000 0.277 24 S C 1.202 175.994 174.600 0.319 0.000 1.346 24 S CA -0.743 57.596 58.200 0.232 0.000 1.034 24 S CB 0.743 64.037 63.200 0.158 0.000 0.879 24 S HN 0.768 nan 8.310 nan 0.000 0.528 25 L N 3.296 124.698 121.223 0.299 0.000 2.051 25 L HA 0.014 4.348 4.340 -0.011 0.000 0.214 25 L C 2.460 179.498 176.870 0.280 0.000 1.076 25 L CA 2.560 57.585 54.840 0.309 0.000 0.758 25 L CB -1.575 40.590 42.059 0.177 0.000 0.890 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -1.129 107.815 108.800 0.240 0.000 2.432 26 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.219 26 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.219 26 G C 1.495 176.526 174.900 0.218 0.000 1.135 26 G CA 0.748 46.011 45.100 0.271 0.000 0.767 26 G HN 0.480 nan 8.290 nan 0.000 0.550 27 N N 0.114 118.914 118.700 0.168 0.000 2.120 27 N HA -0.115 4.619 4.740 -0.011 0.000 0.188 27 N C 1.946 177.362 175.510 -0.156 0.000 1.024 27 N CA 1.150 54.246 53.050 0.076 0.000 0.852 27 N CB -0.259 38.213 38.487 -0.026 0.000 1.003 27 N HN 0.600 nan 8.380 nan 0.000 0.424 28 W N 0.891 122.147 121.300 -0.074 0.000 2.418 28 W HA 0.001 4.654 4.660 -0.011 0.000 0.292 28 W C 2.316 178.714 176.519 -0.202 0.000 1.213 28 W CA 0.006 57.214 57.345 -0.228 0.000 1.283 28 W CB -0.506 28.828 29.460 -0.210 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.578 119.393 119.914 0.094 0.000 2.379 29 V HA -0.315 3.798 4.120 -0.011 0.000 0.245 29 V C 2.143 178.105 176.094 -0.219 0.000 1.044 29 V CA 1.672 63.987 62.300 0.025 0.000 1.036 29 V CB -1.109 30.789 31.823 0.125 0.000 0.664 29 V HN 0.400 nan 8.190 nan 0.000 0.453 30 c N 0.476 118.785 118.600 -0.485 0.000 2.432 30 c HA -0.121 4.443 4.570 -0.011 0.000 0.277 30 c C 3.112 176.921 174.090 -0.468 0.000 1.249 30 c CA 0.974 56.705 56.329 -0.997 0.000 1.725 30 c CB -1.191 40.943 42.510 -0.626 0.000 2.028 30 c HN 0.581 nan 8.230 nan 0.000 0.477 31 A N 0.458 123.162 122.820 -0.193 0.000 1.883 31 A HA 0.038 4.352 4.320 -0.011 0.000 0.217 31 A C 2.496 179.961 177.584 -0.198 0.000 1.186 31 A CA 2.489 54.447 52.037 -0.131 0.000 0.624 31 A CB -1.281 17.531 19.000 -0.314 0.000 0.822 31 A HN 0.887 nan 8.150 nan 0.000 0.444 32 A N -0.113 122.591 122.820 -0.193 0.000 1.902 32 A HA -0.183 4.130 4.320 -0.011 0.000 0.217 32 A C 2.063 179.484 177.584 -0.273 0.000 1.181 32 A CA 2.492 54.461 52.037 -0.113 0.000 0.623 32 A CB -0.460 18.562 19.000 0.037 0.000 0.818 32 A HN 0.503 nan 8.150 nan 0.000 0.443 33 K N -0.670 119.369 120.400 -0.601 0.000 2.044 33 K HA -0.140 4.174 4.320 -0.011 0.000 0.210 33 K C 1.282 177.368 176.600 -0.857 0.000 1.049 33 K CA 2.049 57.584 56.287 -1.253 0.000 0.927 33 K CB -0.595 30.874 32.500 -1.718 0.000 0.713 33 K HN 0.384 nan 8.250 nan 0.000 0.443 34 F N 0.881 120.626 119.950 -0.343 0.000 2.569 34 F HA 0.165 4.687 4.527 -0.009 0.000 0.295 34 F C 2.084 177.817 175.800 -0.112 0.000 1.115 34 F CA 0.452 58.336 58.000 -0.194 0.000 1.450 34 F CB -0.063 38.849 39.000 -0.146 0.000 1.107 34 F HN 0.050 nan 8.300 nan 0.000 0.563 35 E N -0.134 120.083 120.200 0.028 0.000 2.107 35 E HA -0.079 4.265 4.350 -0.011 0.000 0.191 35 E C 1.855 178.465 176.600 0.018 0.000 0.982 35 E CA 1.658 58.094 56.400 0.061 0.000 0.809 35 E CB -0.244 29.505 29.700 0.081 0.000 0.756 35 E HN 0.413 nan 8.360 nan 0.000 0.459 36 S N -1.412 114.259 115.700 -0.048 0.000 2.817 36 S HA 0.084 4.547 4.470 -0.011 0.000 0.262 36 S C 0.441 174.996 174.600 -0.076 0.000 1.051 36 S CA 0.058 58.242 58.200 -0.025 0.000 1.185 36 S CB -0.187 63.026 63.200 0.021 0.000 1.152 36 S HN 0.268 nan 8.310 nan 0.000 0.653 37 N N 1.033 119.596 118.700 -0.228 0.000 2.721 37 N HA -0.222 4.511 4.740 -0.011 0.000 0.249 37 N C -0.811 174.566 175.510 -0.221 0.000 1.072 37 N CA 0.684 53.513 53.050 -0.367 0.000 0.710 37 N CB -1.043 37.336 38.487 -0.180 0.000 0.993 37 N HN 0.490 nan 8.380 nan 0.000 0.547 38 F N -3.251 116.679 119.950 -0.033 0.000 2.953 38 F HA -0.233 4.286 4.527 -0.012 0.000 0.292 38 F C 0.572 176.435 175.800 0.106 0.000 0.747 38 F CA 0.717 58.730 58.000 0.021 0.000 1.222 38 F CB -2.204 36.835 39.000 0.065 0.000 1.457 38 F HN 0.325 nan 8.300 nan 0.000 0.383 39 N N 0.924 119.747 118.700 0.205 0.000 2.437 39 N HA 0.297 5.030 4.740 -0.011 0.000 0.259 39 N C 1.186 176.790 175.510 0.158 0.000 0.983 39 N CA 0.606 53.761 53.050 0.175 0.000 0.937 39 N CB 1.299 39.848 38.487 0.104 0.000 1.122 39 N HN 0.210 nan 8.380 nan 0.000 0.499 40 T N 0.741 115.412 114.554 0.195 0.000 2.962 40 T HA -0.117 4.226 4.350 -0.011 0.000 0.270 40 T C 0.987 175.762 174.700 0.125 0.000 1.088 40 T CA 1.196 63.394 62.100 0.163 0.000 1.127 40 T CB -0.055 68.930 68.868 0.195 0.000 0.883 40 T HN 0.572 nan 8.240 nan 0.000 0.493 41 Q N 0.789 120.654 119.800 0.108 0.000 2.360 41 Q HA 0.458 4.792 4.340 -0.011 0.000 0.202 41 Q C 0.819 176.865 176.000 0.077 0.000 0.915 41 Q CA -0.212 55.646 55.803 0.092 0.000 0.943 41 Q CB 0.131 28.913 28.738 0.073 0.000 1.064 41 Q HN 0.703 nan 8.270 nan 0.000 0.511 42 A N 1.806 124.668 122.820 0.070 0.000 2.511 42 A HA 0.249 4.562 4.320 -0.011 0.000 0.242 42 A C 0.422 178.011 177.584 0.009 0.000 1.069 42 A CA 0.366 52.426 52.037 0.038 0.000 0.763 42 A CB 0.110 19.134 19.000 0.039 0.000 1.001 42 A HN 0.235 nan 8.150 nan 0.000 0.498 43 T N 0.254 114.781 114.554 -0.046 0.000 2.909 43 T HA 0.707 5.050 4.350 -0.011 0.000 0.299 43 T C -0.882 173.735 174.700 -0.137 0.000 1.073 43 T CA -0.971 61.029 62.100 -0.167 0.000 0.999 43 T CB 1.406 70.145 68.868 -0.215 0.000 1.098 43 T HN 0.642 nan 8.240 nan 0.000 0.477 44 N N 0.203 118.791 118.700 -0.186 0.000 2.406 44 N HA 0.534 5.268 4.740 -0.011 0.000 0.283 44 N C -1.429 174.008 175.510 -0.122 0.000 1.074 44 N CA -0.899 52.085 53.050 -0.110 0.000 0.916 44 N CB 2.069 40.525 38.487 -0.052 0.000 1.639 44 N HN 0.626 nan 8.380 nan 0.000 0.485 45 R N 1.424 121.873 120.500 -0.086 0.000 2.340 45 R HA 0.335 4.669 4.340 -0.011 0.000 0.300 45 R C -0.839 175.436 176.300 -0.043 0.000 1.069 45 R CA -0.135 55.924 56.100 -0.069 0.000 0.984 45 R CB -0.066 30.204 30.300 -0.050 0.000 1.003 45 R HN 0.614 nan 8.270 nan 0.000 0.459 46 N N 0.487 119.165 118.700 -0.036 0.000 2.476 46 N HA 0.121 4.854 4.740 -0.011 0.000 0.275 46 N C 0.627 176.124 175.510 -0.022 0.000 1.190 46 N CA -0.041 52.997 53.050 -0.021 0.000 0.977 46 N CB 1.249 39.726 38.487 -0.016 0.000 1.200 46 N HN 0.767 nan 8.380 nan 0.000 0.515 47 T N -2.374 112.171 114.554 -0.015 0.000 2.737 47 T HA -0.236 4.107 4.350 -0.011 0.000 0.269 47 T C 1.043 175.729 174.700 -0.022 0.000 1.040 47 T CA 1.533 63.625 62.100 -0.014 0.000 1.142 47 T CB -0.385 68.478 68.868 -0.008 0.000 0.861 47 T HN 0.711 nan 8.240 nan 0.000 0.456 48 D N 0.946 121.327 120.400 -0.031 0.000 2.328 48 D HA 0.254 4.888 4.640 -0.011 0.000 0.226 48 D C 1.609 177.877 176.300 -0.052 0.000 1.066 48 D CA 0.499 54.472 54.000 -0.045 0.000 0.861 48 D CB -0.698 40.067 40.800 -0.059 0.000 0.912 48 D HN 0.657 nan 8.370 nan 0.000 0.521 49 G N 0.225 109.000 108.800 -0.042 0.000 2.199 49 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.254 49 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.254 49 G C 0.514 175.391 174.900 -0.039 0.000 0.982 49 G CA 0.472 45.550 45.100 -0.038 0.000 0.632 49 G HN 0.811 nan 8.290 nan 0.000 0.529 50 S N -0.477 115.191 115.700 -0.054 0.000 2.617 50 S HA 0.686 5.150 4.470 -0.011 0.000 0.259 50 S C 0.090 174.679 174.600 -0.019 0.000 1.301 50 S CA 0.831 59.007 58.200 -0.040 0.000 0.984 50 S CB 1.788 64.939 63.200 -0.082 0.000 0.954 50 S HN 0.782 nan 8.310 nan 0.000 0.572 51 T N 1.178 115.745 114.554 0.022 0.000 2.912 51 T HA 0.455 4.798 4.350 -0.011 0.000 0.299 51 T C -1.640 172.996 174.700 -0.107 0.000 1.052 51 T CA -0.784 61.248 62.100 -0.113 0.000 0.996 51 T CB 1.417 70.147 68.868 -0.231 0.000 1.070 51 T HN 0.655 nan 8.240 nan 0.000 0.465 52 D N 1.602 121.872 120.400 -0.216 0.000 2.168 52 D HA 0.405 5.038 4.640 -0.011 0.000 0.246 52 D C -0.984 175.151 176.300 -0.276 0.000 1.050 52 D CA -0.145 53.815 54.000 -0.067 0.000 0.857 52 D CB 1.441 42.253 40.800 0.020 0.000 1.169 52 D HN 0.427 nan 8.370 nan 0.000 0.453 53 Y N 0.069 120.424 120.300 0.093 0.000 2.391 53 Y HA 0.500 5.043 4.550 -0.012 0.000 0.341 53 Y C 1.024 176.973 175.900 0.081 0.000 0.965 53 Y CA -0.367 57.779 58.100 0.078 0.000 1.067 53 Y CB 2.238 40.740 38.460 0.070 0.000 1.199 53 Y HN 0.700 nan 8.280 nan 0.000 0.450 54 G N 1.783 110.703 108.800 0.199 0.000 2.698 54 G HA2 -0.250 3.704 3.960 -0.011 0.000 0.225 54 G HA3 -0.250 3.704 3.960 -0.011 0.000 0.225 54 G C 0.478 175.442 174.900 0.107 0.000 1.345 54 G CA -0.260 44.929 45.100 0.149 0.000 0.871 54 G HN 0.766 nan 8.290 nan 0.000 0.540 55 I N -0.141 120.472 120.570 0.071 0.000 2.423 55 I HA -0.029 4.135 4.170 -0.011 0.000 0.254 55 I C 1.990 178.120 176.117 0.020 0.000 1.151 55 I CA 1.373 62.695 61.300 0.038 0.000 1.421 55 I CB -0.103 37.880 38.000 -0.029 0.000 1.079 55 I HN 0.345 nan 8.210 nan 0.000 0.431 56 L N -0.121 121.135 121.223 0.054 0.000 2.959 56 L HA 0.185 4.519 4.340 -0.011 0.000 0.259 56 L C 0.015 177.077 176.870 0.320 0.000 1.185 56 L CA -0.110 54.784 54.840 0.090 0.000 0.998 56 L CB 0.381 42.451 42.059 0.018 0.000 1.337 56 L HN 0.153 nan 8.230 nan 0.000 0.555 57 Q N 1.019 120.955 119.800 0.227 0.000 2.452 57 Q HA -0.171 4.162 4.340 -0.011 0.000 0.318 57 Q C -0.224 175.940 176.000 0.274 0.000 1.386 57 Q CA 0.932 56.868 55.803 0.222 0.000 0.872 57 Q CB -1.650 27.206 28.738 0.197 0.000 1.151 57 Q HN 0.490 nan 8.270 nan 0.000 0.417 58 I N 1.100 121.841 120.570 0.286 0.000 2.529 58 I HA 0.082 4.245 4.170 -0.011 0.000 0.284 58 I C 1.062 177.388 176.117 0.348 0.000 1.082 58 I CA -0.196 61.266 61.300 0.270 0.000 1.406 58 I CB 0.658 38.784 38.000 0.211 0.000 1.405 58 I HN 0.089 nan 8.210 nan 0.000 0.548 59 N N 3.431 122.372 118.700 0.403 0.000 2.455 59 N HA 0.075 4.808 4.740 -0.011 0.000 0.280 59 N C 0.842 176.551 175.510 0.331 0.000 1.055 59 N CA -0.233 53.027 53.050 0.349 0.000 0.961 59 N CB 1.475 40.142 38.487 0.300 0.000 1.121 59 N HN 0.613 nan 8.380 nan 0.000 0.476 60 S N 3.062 118.907 115.700 0.243 0.000 2.507 60 S HA -0.112 4.351 4.470 -0.011 0.000 0.235 60 S C 1.710 176.262 174.600 -0.081 0.000 0.988 60 S CA 0.356 58.632 58.200 0.127 0.000 0.944 60 S CB -0.009 63.305 63.200 0.190 0.000 0.762 60 S HN 0.584 nan 8.310 nan 0.000 0.526 61 R N 0.668 121.033 120.500 -0.224 0.000 2.120 61 R HA 0.001 4.335 4.340 -0.011 0.000 0.234 61 R C 1.034 176.800 176.300 -0.889 0.000 1.123 61 R CA 1.728 57.451 56.100 -0.629 0.000 0.975 61 R CB -0.670 29.146 30.300 -0.807 0.000 0.866 61 R HN 0.717 nan 8.270 nan 0.000 0.446 62 W N -3.755 117.340 121.300 -0.341 0.000 3.097 62 W HA 0.249 4.903 4.660 -0.011 0.000 0.245 62 W C 1.241 177.353 176.519 -0.678 0.000 1.120 62 W CA -0.664 56.245 57.345 -0.728 0.000 1.468 62 W CB -0.122 28.444 29.460 -1.491 0.000 0.851 62 W HN -0.033 nan 8.180 nan 0.000 0.692 63 W N -0.015 121.397 121.300 0.187 0.000 2.901 63 W HA 0.275 4.928 4.660 -0.011 0.000 0.281 63 W C 0.702 177.254 176.519 0.054 0.000 1.167 63 W CA -0.064 57.356 57.345 0.125 0.000 1.506 63 W CB 0.158 29.685 29.460 0.112 0.000 0.985 63 W HN -0.301 nan 8.180 nan 0.000 0.590 64 c N -0.787 117.929 118.600 0.193 0.000 3.171 64 c HA 0.655 5.219 4.570 -0.011 0.000 0.308 64 c C -0.658 173.427 174.090 -0.009 0.000 1.334 64 c CA -1.324 55.045 56.329 0.067 0.000 1.473 64 c CB 0.980 43.495 42.510 0.009 0.000 1.866 64 c HN 0.134 nan 8.230 nan 0.000 0.465 65 N N 0.913 119.584 118.700 -0.048 0.000 2.426 65 N HA 0.475 5.209 4.740 -0.011 0.000 0.275 65 N C 0.172 175.621 175.510 -0.102 0.000 1.019 65 N CA -0.002 53.013 53.050 -0.059 0.000 0.941 65 N CB 1.053 39.516 38.487 -0.041 0.000 1.123 65 N HN 0.868 nan 8.380 nan 0.000 0.486 66 D N 2.020 122.377 120.400 -0.072 0.000 2.469 66 D HA 0.188 4.822 4.640 -0.011 0.000 0.213 66 D C 1.103 177.396 176.300 -0.012 0.000 1.135 66 D CA 0.321 54.290 54.000 -0.053 0.000 0.834 66 D CB -0.315 40.493 40.800 0.013 0.000 1.009 66 D HN 0.671 nan 8.370 nan 0.000 0.507 67 G N 1.971 110.760 108.800 -0.019 0.000 2.184 67 G HA2 -0.387 3.566 3.960 -0.011 0.000 0.264 67 G HA3 -0.387 3.566 3.960 -0.011 0.000 0.264 67 G C 0.894 175.790 174.900 -0.006 0.000 0.975 67 G CA 0.566 45.658 45.100 -0.013 0.000 0.642 67 G HN 0.665 nan 8.290 nan 0.000 0.536 68 R N -1.049 119.452 120.500 0.002 0.000 2.616 68 R HA 0.451 4.784 4.340 -0.011 0.000 0.427 68 R C -0.273 176.022 176.300 -0.008 0.000 1.030 68 R CA 0.307 56.409 56.100 0.003 0.000 1.133 68 R CB -0.017 30.295 30.300 0.020 0.000 1.444 68 R HN 0.146 nan 8.270 nan 0.000 0.578 69 T N 2.484 117.022 114.554 -0.026 0.000 3.250 69 T HA 0.341 4.684 4.350 -0.011 0.000 0.391 69 T C -2.655 171.996 174.700 -0.081 0.000 1.502 69 T CA -1.522 60.543 62.100 -0.059 0.000 1.320 69 T CB 1.434 70.259 68.868 -0.071 0.000 1.102 69 T HN 0.009 nan 8.240 nan 0.000 0.610 70 P HA 0.282 nan 4.420 nan 0.000 0.265 70 P C 1.164 178.409 177.300 -0.090 0.000 1.193 70 P CA 0.893 63.954 63.100 -0.066 0.000 0.765 70 P CB 0.374 32.044 31.700 -0.050 0.000 0.823 71 G N 1.679 110.428 108.800 -0.085 0.000 2.179 71 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.260 71 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.260 71 G C 0.453 175.269 174.900 -0.140 0.000 0.977 71 G CA 0.351 45.394 45.100 -0.095 0.000 0.641 71 G HN 0.815 nan 8.290 nan 0.000 0.533 72 S N -0.306 115.295 115.700 -0.164 0.000 2.655 72 S HA 0.813 5.277 4.470 -0.011 0.000 0.265 72 S C 0.638 175.142 174.600 -0.160 0.000 1.240 72 S CA -0.473 57.579 58.200 -0.246 0.000 0.986 72 S CB 1.589 64.643 63.200 -0.244 0.000 0.985 72 S HN 0.509 nan 8.310 nan 0.000 0.562 73 R N 0.406 120.806 120.500 -0.166 0.000 2.797 73 R HA 0.468 4.801 4.340 -0.011 0.000 0.251 73 R C -0.782 175.485 176.300 -0.055 0.000 1.107 73 R CA -0.760 55.303 56.100 -0.060 0.000 1.084 73 R CB 0.228 30.550 30.300 0.037 0.000 1.205 73 R HN 0.789 nan 8.270 nan 0.000 0.515 74 N N 1.110 119.803 118.700 -0.013 0.000 2.711 74 N HA 0.157 4.891 4.740 -0.011 0.000 0.263 74 N C 0.134 175.685 175.510 0.068 0.000 1.667 74 N CA -0.022 53.044 53.050 0.027 0.000 0.785 74 N CB 0.161 38.655 38.487 0.012 0.000 1.231 74 N HN 0.533 nan 8.380 nan 0.000 0.503 75 L N -0.571 120.711 121.223 0.098 0.000 2.291 75 L HA 0.029 4.362 4.340 -0.011 0.000 0.214 75 L C 1.388 178.403 176.870 0.241 0.000 1.120 75 L CA 0.728 55.658 54.840 0.150 0.000 0.799 75 L CB -0.029 42.085 42.059 0.092 0.000 0.925 75 L HN 0.451 nan 8.230 nan 0.000 0.446 76 c N -0.283 118.489 118.600 0.288 0.000 2.626 76 c HA 0.118 4.681 4.570 -0.011 0.000 0.266 76 c C 1.329 175.480 174.090 0.102 0.000 1.317 76 c CA -0.406 56.038 56.329 0.191 0.000 1.716 76 c CB -1.668 40.951 42.510 0.182 0.000 1.819 76 c HN 0.727 nan 8.230 nan 0.000 0.578 77 N N 1.022 119.775 118.700 0.088 0.000 2.714 77 N HA -0.198 4.535 4.740 -0.011 0.000 0.253 77 N C -0.568 174.958 175.510 0.028 0.000 1.024 77 N CA 1.031 54.109 53.050 0.047 0.000 0.726 77 N CB -1.348 37.164 38.487 0.041 0.000 0.908 77 N HN 0.762 nan 8.380 nan 0.000 0.542 78 I N -4.026 116.558 120.570 0.023 0.000 2.894 78 I HA 0.722 4.885 4.170 -0.011 0.000 0.302 78 I C -2.663 173.437 176.117 -0.028 0.000 1.188 78 I CA -2.605 58.694 61.300 -0.002 0.000 1.014 78 I CB 2.459 40.458 38.000 -0.002 0.000 1.242 78 I HN -0.234 nan 8.210 nan 0.000 0.430 79 P HA 0.200 nan 4.420 nan 0.000 0.271 79 P C 0.327 177.536 177.300 -0.153 0.000 1.216 79 P CA -0.327 62.720 63.100 -0.089 0.000 0.776 79 P CB 0.780 32.440 31.700 -0.067 0.000 0.881 80 c N 1.108 119.539 118.600 -0.282 0.000 2.411 80 c HA -0.146 4.418 4.570 -0.011 0.000 0.279 80 c C 2.730 176.557 174.090 -0.438 0.000 1.288 80 c CA 1.789 57.780 56.329 -0.563 0.000 1.764 80 c CB -1.826 39.899 42.510 -1.308 0.000 1.974 80 c HN 0.701 nan 8.230 nan 0.000 0.498 81 S N 1.952 117.497 115.700 -0.259 0.000 2.419 81 S HA -0.136 4.328 4.470 -0.011 0.000 0.235 81 S C 1.897 176.471 174.600 -0.043 0.000 1.019 81 S CA 1.366 59.508 58.200 -0.095 0.000 0.982 81 S CB -0.507 62.667 63.200 -0.043 0.000 0.789 81 S HN 0.654 nan 8.310 nan 0.000 0.490 82 A N 1.687 124.472 122.820 -0.058 0.000 2.070 82 A HA 0.177 4.491 4.320 -0.011 0.000 0.220 82 A C 2.094 179.672 177.584 -0.011 0.000 1.159 82 A CA 1.161 53.182 52.037 -0.028 0.000 0.656 82 A CB -0.734 18.247 19.000 -0.032 0.000 0.800 82 A HN 0.609 nan 8.150 nan 0.000 0.453 83 L N -0.826 120.392 121.223 -0.008 0.000 2.599 83 L HA 0.113 4.446 4.340 -0.011 0.000 0.230 83 L C 1.330 178.250 176.870 0.083 0.000 1.141 83 L CA 0.083 54.946 54.840 0.037 0.000 0.877 83 L CB -0.114 41.990 42.059 0.076 0.000 1.009 83 L HN 0.339 nan 8.230 nan 0.000 0.447 84 L N -1.864 119.409 121.223 0.083 0.000 2.640 84 L HA 0.166 4.500 4.340 -0.011 0.000 0.230 84 L C 1.326 178.246 176.870 0.084 0.000 1.123 84 L CA -0.133 54.770 54.840 0.105 0.000 0.900 84 L CB 0.246 42.380 42.059 0.125 0.000 1.146 84 L HN 0.075 nan 8.230 nan 0.000 0.484 85 S N 0.178 115.916 115.700 0.062 0.000 2.573 85 S HA -0.025 4.439 4.470 -0.011 0.000 0.277 85 S C 1.579 176.231 174.600 0.086 0.000 1.346 85 S CA 0.254 58.488 58.200 0.056 0.000 1.034 85 S CB 1.044 64.265 63.200 0.035 0.000 0.879 85 S HN 0.408 nan 8.310 nan 0.000 0.528 86 S N 1.745 117.491 115.700 0.076 0.000 2.447 86 S HA -0.080 4.384 4.470 -0.011 0.000 0.233 86 S C 0.447 175.139 174.600 0.153 0.000 1.006 86 S CA 0.688 58.943 58.200 0.093 0.000 0.957 86 S CB -0.359 62.846 63.200 0.009 0.000 0.773 86 S HN 0.803 nan 8.310 nan 0.000 0.507 87 D N 1.821 122.282 120.400 0.103 0.000 2.280 87 D HA 0.205 4.839 4.640 -0.011 0.000 0.243 87 D C 0.962 177.289 176.300 0.045 0.000 1.129 87 D CA -0.807 53.252 54.000 0.099 0.000 0.848 87 D CB 0.808 41.644 40.800 0.059 0.000 1.107 87 D HN 0.438 nan 8.370 nan 0.000 0.471 88 I N 0.805 121.380 120.570 0.007 0.000 3.735 88 I HA 0.027 4.191 4.170 -0.011 0.000 0.310 88 I C 1.139 177.058 176.117 -0.330 0.000 1.270 88 I CA -0.285 60.926 61.300 -0.150 0.000 1.207 88 I CB -0.232 37.621 38.000 -0.244 0.000 1.013 88 I HN 0.113 nan 8.210 nan 0.000 0.452 89 T N 2.037 116.381 114.554 -0.351 0.000 2.635 89 T HA -0.238 4.105 4.350 -0.011 0.000 0.267 89 T C 2.151 176.687 174.700 -0.273 0.000 1.040 89 T CA 2.270 64.108 62.100 -0.437 0.000 1.156 89 T CB -0.243 68.533 68.868 -0.153 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.430 90 A N 0.944 123.671 122.820 -0.155 0.000 1.930 90 A HA -0.067 4.246 4.320 -0.011 0.000 0.217 90 A C 2.631 180.144 177.584 -0.118 0.000 1.175 90 A CA 1.911 53.885 52.037 -0.106 0.000 0.627 90 A CB -0.814 18.151 19.000 -0.058 0.000 0.815 90 A HN 0.435 nan 8.150 nan 0.000 0.443 91 S N -0.592 115.031 115.700 -0.129 0.000 2.382 91 S HA -0.111 4.353 4.470 -0.011 0.000 0.228 91 S C 1.873 176.356 174.600 -0.195 0.000 1.027 91 S CA 1.399 59.529 58.200 -0.116 0.000 0.991 91 S CB -0.320 62.822 63.200 -0.095 0.000 0.823 91 S HN 0.341 nan 8.310 nan 0.000 0.469 92 V N 2.423 122.157 119.914 -0.300 0.000 2.379 92 V HA -0.157 3.956 4.120 -0.011 0.000 0.245 92 V C 1.825 177.706 176.094 -0.355 0.000 1.044 92 V CA 1.573 63.635 62.300 -0.396 0.000 1.036 92 V CB -0.823 30.709 31.823 -0.485 0.000 0.664 92 V HN 0.505 nan 8.190 nan 0.000 0.453 93 N N -0.947 117.594 118.700 -0.265 0.000 2.188 93 N HA -0.204 4.530 4.740 -0.011 0.000 0.184 93 N C 1.912 177.318 175.510 -0.174 0.000 1.018 93 N CA 1.464 54.389 53.050 -0.208 0.000 0.858 93 N CB -0.250 38.160 38.487 -0.129 0.000 0.989 93 N HN 0.503 nan 8.380 nan 0.000 0.426 94 c N 0.942 119.459 118.600 -0.139 0.000 2.466 94 c HA 0.114 4.678 4.570 -0.011 0.000 0.278 94 c C 2.892 176.872 174.090 -0.184 0.000 1.288 94 c CA 0.863 57.124 56.329 -0.115 0.000 1.722 94 c CB -1.133 41.347 42.510 -0.050 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.246 122.983 122.820 -0.139 0.000 1.978 95 A HA -0.217 4.097 4.320 -0.011 0.000 0.220 95 A C 2.179 179.723 177.584 -0.067 0.000 1.170 95 A CA 1.932 53.969 52.037 -0.001 0.000 0.636 95 A CB -0.585 18.384 19.000 -0.052 0.000 0.810 95 A HN 0.782 nan 8.150 nan 0.000 0.448 96 K N -0.542 119.684 120.400 -0.291 0.000 2.097 96 K HA -0.139 4.174 4.320 -0.011 0.000 0.205 96 K C 2.173 178.758 176.600 -0.025 0.000 1.050 96 K CA 1.552 57.627 56.287 -0.355 0.000 0.938 96 K CB -0.112 31.989 32.500 -0.664 0.000 0.718 96 K HN 0.532 nan 8.250 nan 0.000 0.442 97 K N 1.342 121.696 120.400 -0.076 0.000 2.026 97 K HA -0.109 4.204 4.320 -0.011 0.000 0.208 97 K C 1.961 178.469 176.600 -0.153 0.000 1.048 97 K CA 1.180 57.444 56.287 -0.037 0.000 0.929 97 K CB -0.035 32.462 32.500 -0.004 0.000 0.713 97 K HN 0.027 nan 8.250 nan 0.000 0.439 98 I N 0.388 120.678 120.570 -0.466 0.000 2.163 98 I HA -0.255 3.908 4.170 -0.011 0.000 0.243 98 I C 2.270 178.252 176.117 -0.226 0.000 1.085 98 I CA 0.990 61.864 61.300 -0.711 0.000 1.347 98 I CB -0.283 37.083 38.000 -1.057 0.000 1.044 98 I HN 0.067 nan 8.210 nan 0.000 0.408 99 V N -0.028 119.920 119.914 0.057 0.000 2.913 99 V HA -0.163 3.950 4.120 -0.011 0.000 0.260 99 V C 2.061 178.256 176.094 0.169 0.000 1.098 99 V CA 1.861 64.276 62.300 0.192 0.000 1.121 99 V CB -0.109 31.995 31.823 0.468 0.000 0.714 99 V HN 0.365 nan 8.190 nan 0.000 0.487 100 S N 0.523 116.317 115.700 0.156 0.000 2.575 100 S HA -0.023 4.441 4.470 -0.011 0.000 0.215 100 S C 1.359 176.010 174.600 0.085 0.000 0.966 100 S CA 0.607 58.888 58.200 0.135 0.000 0.911 100 S CB -0.090 63.208 63.200 0.163 0.000 0.780 100 S HN 0.944 nan 8.310 nan 0.000 0.514 101 D N 0.595 121.035 120.400 0.066 0.000 2.349 101 D HA 0.189 4.823 4.640 -0.011 0.000 0.224 101 D C 1.274 177.592 176.300 0.031 0.000 1.029 101 D CA 0.883 54.924 54.000 0.069 0.000 0.879 101 D CB -0.171 40.710 40.800 0.134 0.000 0.906 101 D HN 0.386 nan 8.370 nan 0.000 0.528 102 G N 0.122 108.941 108.800 0.031 0.000 3.006 102 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.195 102 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.195 102 G C 0.745 175.664 174.900 0.032 0.000 1.034 102 G CA -0.165 44.950 45.100 0.024 0.000 0.807 102 G HN 0.236 nan 8.290 nan 0.000 0.469 103 N N 1.807 120.520 118.700 0.021 0.000 2.214 103 N HA 0.363 5.097 4.740 -0.011 0.000 0.214 103 N C 1.537 177.070 175.510 0.039 0.000 1.132 103 N CA 1.170 54.239 53.050 0.032 0.000 0.856 103 N CB 1.128 39.623 38.487 0.012 0.000 1.020 103 N HN 1.099 nan 8.380 nan 0.000 0.509 104 G N 2.147 110.973 108.800 0.044 0.000 2.594 104 G HA2 -0.363 3.590 3.960 -0.011 0.000 0.297 104 G HA3 -0.363 3.590 3.960 -0.011 0.000 0.297 104 G C 0.847 175.615 174.900 -0.219 0.000 1.273 104 G CA 0.488 45.606 45.100 0.029 0.000 0.974 104 G HN 0.278 nan 8.290 nan 0.000 0.552 105 M N 1.568 120.756 119.600 -0.688 0.000 2.659 105 M HA 0.033 4.506 4.480 -0.011 0.000 0.243 105 M C 2.014 178.164 176.300 -0.249 0.000 1.111 105 M CA 0.477 55.234 55.300 -0.904 0.000 1.070 105 M CB -0.340 30.765 32.600 -2.491 0.000 1.525 105 M HN 0.465 nan 8.290 nan 0.000 0.517 106 N N 1.135 119.854 118.700 0.031 0.000 2.443 106 N HA -0.092 4.641 4.740 -0.011 0.000 0.184 106 N C 1.659 177.235 175.510 0.111 0.000 1.037 106 N CA 1.117 54.322 53.050 0.259 0.000 0.896 106 N CB -0.071 38.547 38.487 0.218 0.000 0.959 106 N HN 0.362 nan 8.380 nan 0.000 0.442 107 A N 0.558 123.335 122.820 -0.072 0.000 2.032 107 A HA -0.135 4.179 4.320 -0.011 0.000 0.221 107 A C 0.715 178.107 177.584 -0.320 0.000 1.165 107 A CA 0.719 52.582 52.037 -0.290 0.000 0.645 107 A CB -0.295 18.294 19.000 -0.685 0.000 0.807 107 A HN 0.311 nan 8.150 nan 0.000 0.453 108 W N 0.212 121.524 121.300 0.021 0.000 2.311 108 W HA 0.391 5.044 4.660 -0.010 0.000 0.317 108 W C 0.650 177.254 176.519 0.141 0.000 1.065 108 W CA -0.862 56.523 57.345 0.068 0.000 1.364 108 W CB 0.930 30.406 29.460 0.026 0.000 1.233 108 W HN -0.008 nan 8.180 nan 0.000 0.409 109 V N 3.715 123.780 119.914 0.252 0.000 2.332 109 V HA -0.334 3.779 4.120 -0.011 0.000 0.248 109 V C 2.306 178.505 176.094 0.176 0.000 1.055 109 V CA 2.656 65.064 62.300 0.180 0.000 1.038 109 V CB -0.983 30.907 31.823 0.112 0.000 0.651 109 V HN 0.687 nan 8.190 nan 0.000 0.450 110 A N -1.100 121.840 122.820 0.200 0.000 1.972 110 A HA -0.265 4.048 4.320 -0.011 0.000 0.219 110 A C 1.937 179.609 177.584 0.146 0.000 1.169 110 A CA 1.791 53.911 52.037 0.138 0.000 0.635 110 A CB -0.809 18.294 19.000 0.171 0.000 0.810 110 A HN 0.758 nan 8.150 nan 0.000 0.446 111 W N 0.588 121.932 121.300 0.073 0.000 2.379 111 W HA -0.155 4.498 4.660 -0.012 0.000 0.307 111 W C 2.366 178.892 176.519 0.011 0.000 1.200 111 W CA 1.904 59.252 57.345 0.006 0.000 1.297 111 W CB -0.220 29.212 29.460 -0.047 0.000 1.140 111 W HN 0.282 nan 8.180 nan 0.000 0.507 112 R N 0.271 120.853 120.500 0.137 0.000 2.091 112 R HA -0.198 4.136 4.340 -0.011 0.000 0.238 112 R C 1.713 177.870 176.300 -0.239 0.000 1.136 112 R CA 2.028 58.046 56.100 -0.137 0.000 0.959 112 R CB -0.552 29.816 30.300 0.113 0.000 0.856 112 R HN 0.155 nan 8.270 nan 0.000 0.437 113 N N -0.255 118.364 118.700 -0.135 0.000 2.424 113 N HA 0.000 4.734 4.740 -0.011 0.000 0.178 113 N C 0.751 176.132 175.510 -0.215 0.000 1.060 113 N CA 0.751 53.713 53.050 -0.147 0.000 0.901 113 N CB 0.409 38.842 38.487 -0.089 0.000 0.979 113 N HN 0.289 nan 8.380 nan 0.000 0.451 114 R N -1.766 118.572 120.500 -0.271 0.000 2.521 114 R HA 0.332 4.666 4.340 -0.011 0.000 0.289 114 R C 0.732 176.887 176.300 -0.242 0.000 0.936 114 R CA 0.027 55.919 56.100 -0.348 0.000 1.089 114 R CB 0.573 30.475 30.300 -0.664 0.000 1.348 114 R HN 0.109 nan 8.270 nan 0.000 0.536 115 c N 0.225 118.619 118.600 -0.343 0.000 2.544 115 c HA 0.187 4.751 4.570 -0.011 0.000 0.475 115 c C 0.883 174.656 174.090 -0.528 0.000 1.360 115 c CA -0.443 55.694 56.329 -0.319 0.000 2.555 115 c CB 0.214 42.533 42.510 -0.318 0.000 3.012 115 c HN 0.243 nan 8.230 nan 0.000 0.552 116 K N 1.435 121.205 120.400 -1.050 0.000 2.491 116 K HA 0.304 4.618 4.320 -0.011 0.000 0.279 116 K C 1.108 177.486 176.600 -0.370 0.000 1.026 116 K CA 1.314 57.043 56.287 -0.929 0.000 1.070 116 K CB -0.213 31.537 32.500 -1.250 0.000 0.887 116 K HN 0.696 nan 8.250 nan 0.000 0.481 117 G N 2.574 111.267 108.800 -0.178 0.000 2.162 117 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.260 117 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.260 117 G C 0.174 175.045 174.900 -0.048 0.000 0.976 117 G CA 0.728 45.780 45.100 -0.080 0.000 0.655 117 G HN 0.859 nan 8.290 nan 0.000 0.533 118 T N -2.656 111.877 114.554 -0.035 0.000 2.910 118 T HA 0.550 4.893 4.350 -0.011 0.000 0.279 118 T C 0.040 174.784 174.700 0.073 0.000 0.989 118 T CA 0.223 62.337 62.100 0.024 0.000 0.968 118 T CB 1.909 70.813 68.868 0.060 0.000 1.135 118 T HN 0.078 nan 8.240 nan 0.000 0.562 119 D N 1.093 121.541 120.400 0.081 0.000 2.600 119 D HA 0.102 4.735 4.640 -0.011 0.000 0.226 119 D C 1.574 177.965 176.300 0.152 0.000 1.119 119 D CA -0.352 53.696 54.000 0.081 0.000 1.051 119 D CB -0.548 40.271 40.800 0.032 0.000 1.106 119 D HN 0.510 nan 8.370 nan 0.000 0.491 120 V N 0.789 120.834 119.914 0.219 0.000 2.809 120 V HA -0.134 3.980 4.120 -0.011 0.000 0.256 120 V C 2.043 178.351 176.094 0.358 0.000 1.080 120 V CA 0.858 63.396 62.300 0.397 0.000 1.102 120 V CB -0.451 31.572 31.823 0.332 0.000 0.705 120 V HN 0.381 nan 8.190 nan 0.000 0.475 121 Q N 1.232 121.150 119.800 0.197 0.000 2.291 121 Q HA -0.145 4.189 4.340 -0.011 0.000 0.206 121 Q C 2.197 178.250 176.000 0.088 0.000 0.976 121 Q CA 1.826 57.715 55.803 0.144 0.000 0.875 121 Q CB -0.321 28.473 28.738 0.092 0.000 0.927 121 Q HN 0.750 nan 8.270 nan 0.000 0.450 122 A N -0.367 122.457 122.820 0.006 0.000 2.032 122 A HA -0.188 4.125 4.320 -0.011 0.000 0.221 122 A C 1.556 179.011 177.584 -0.216 0.000 1.165 122 A CA 1.227 53.171 52.037 -0.155 0.000 0.645 122 A CB -1.148 17.665 19.000 -0.312 0.000 0.807 122 A HN 0.566 nan 8.150 nan 0.000 0.453 123 W N 0.048 121.393 121.300 0.075 0.000 2.595 123 W HA 0.076 4.728 4.660 -0.013 0.000 0.257 123 W C 1.655 178.210 176.519 0.060 0.000 1.267 123 W CA 0.891 58.285 57.345 0.082 0.000 1.300 123 W CB -0.136 29.387 29.460 0.104 0.000 1.120 123 W HN 0.506 nan 8.180 nan 0.000 0.618 124 I N -2.419 118.271 120.570 0.200 0.000 4.025 124 I HA 0.334 4.498 4.170 -0.011 0.000 0.336 124 I C 0.988 177.144 176.117 0.065 0.000 1.390 124 I CA -0.564 60.814 61.300 0.130 0.000 1.099 124 I CB -0.349 37.726 38.000 0.126 0.000 1.049 124 I HN -0.310 nan 8.210 nan 0.000 0.394 125 R N 2.019 122.539 120.500 0.033 0.000 2.543 125 R HA 0.360 4.694 4.340 -0.011 0.000 0.277 125 R C 1.244 177.547 176.300 0.004 0.000 1.074 125 R CA 1.428 57.533 56.100 0.008 0.000 1.076 125 R CB 0.590 30.878 30.300 -0.020 0.000 0.993 125 R HN 0.529 nan 8.270 nan 0.000 0.459 126 G N 2.357 111.161 108.800 0.006 0.000 2.268 126 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.240 126 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.240 126 G C 0.033 174.939 174.900 0.010 0.000 1.010 126 G CA 0.058 45.161 45.100 0.004 0.000 0.618 126 G HN 0.682 nan 8.290 nan 0.000 0.516 127 c N 1.201 119.812 118.600 0.017 0.000 2.593 127 c HA 0.645 5.208 4.570 -0.011 0.000 0.409 127 c C 1.036 175.134 174.090 0.014 0.000 1.304 127 c CA -0.398 55.941 56.329 0.017 0.000 2.007 127 c CB 0.796 43.320 42.510 0.024 0.000 2.614 127 c HN 0.592 nan 8.230 nan 0.000 0.585 128 R N 2.917 123.423 120.500 0.010 0.000 2.235 128 R HA 0.652 4.986 4.340 -0.011 0.000 0.338 128 R C -0.879 175.426 176.300 0.008 0.000 1.087 128 R CA 0.302 56.407 56.100 0.008 0.000 0.948 128 R CB -0.379 29.924 30.300 0.005 0.000 1.099 128 R HN 0.782 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.846 54.840 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502