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 1bvk_1_C 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 0.000 176.698 176.600 0.163 0.000 0.988 1 K CA 0.000 56.330 56.287 0.072 0.000 0.838 1 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 2 V N 3.887 123.879 119.914 0.130 0.000 2.356 2 V HA 0.364 4.484 4.120 -0.000 0.000 0.258 2 V C 0.335 176.535 176.094 0.177 0.000 1.065 2 V CA -0.347 62.078 62.300 0.207 0.000 0.935 2 V CB -1.015 30.900 31.823 0.154 0.000 1.061 2 V HN 0.543 nan 8.190 nan 0.000 0.484 3 F N 2.502 122.454 119.950 0.004 0.000 2.228 3 F HA 0.554 5.081 4.527 -0.000 0.000 0.280 3 F C 1.382 177.018 175.800 -0.274 0.000 1.235 3 F CA 0.783 58.711 58.000 -0.121 0.000 1.235 3 F CB 0.162 39.061 39.000 -0.169 0.000 1.506 3 F HN 0.497 nan 8.300 nan 0.000 0.502 4 G N -1.119 107.619 108.800 -0.103 0.000 2.524 4 G HA2 0.472 4.432 3.960 -0.000 0.000 0.310 4 G HA3 0.472 4.432 3.960 -0.000 0.000 0.310 4 G C 0.117 174.718 174.900 -0.499 0.000 1.279 4 G CA -0.824 44.094 45.100 -0.302 0.000 0.974 4 G HN 0.566 nan 8.290 nan 0.000 0.484 5 R N 0.018 120.190 120.500 -0.546 0.000 2.094 5 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 5 R C 1.913 178.158 176.300 -0.092 0.000 1.137 5 R CA 1.928 57.848 56.100 -0.301 0.000 0.943 5 R CB -1.128 29.280 30.300 0.181 0.000 0.850 5 R HN 0.396 nan 8.270 nan 0.000 0.433 6 c N 0.905 119.484 118.600 -0.035 0.000 2.440 6 c HA -0.016 4.554 4.570 -0.000 0.000 0.278 6 c C 2.593 176.688 174.090 0.009 0.000 1.295 6 c CA 0.730 57.063 56.329 0.007 0.000 1.738 6 c CB -0.776 41.741 42.510 0.011 0.000 1.987 6 c HN 0.612 nan 8.230 nan 0.000 0.492 7 E N 0.274 120.474 120.200 -0.001 0.000 2.031 7 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 7 E C 2.001 178.693 176.600 0.153 0.000 0.994 7 E CA 1.180 57.622 56.400 0.069 0.000 0.800 7 E CB -0.159 29.584 29.700 0.072 0.000 0.752 7 E HN 0.479 nan 8.360 nan 0.000 0.447 8 L N 0.384 121.654 121.223 0.078 0.000 2.095 8 L HA 0.047 4.387 4.340 -0.000 0.000 0.204 8 L C 2.134 178.968 176.870 -0.061 0.000 1.080 8 L CA 1.915 56.705 54.840 -0.084 0.000 0.759 8 L CB -0.658 41.178 42.059 -0.372 0.000 0.914 8 L HN 0.111 nan 8.230 nan 0.000 0.439 9 A N -0.272 122.536 122.820 -0.020 0.000 1.986 9 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 9 A C 2.438 180.040 177.584 0.030 0.000 1.171 9 A CA 1.915 53.970 52.037 0.029 0.000 0.640 9 A CB -1.108 17.934 19.000 0.069 0.000 0.811 9 A HN 0.591 nan 8.150 nan 0.000 0.451 10 A N -0.181 122.661 122.820 0.037 0.000 1.858 10 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 10 A C 2.546 180.162 177.584 0.053 0.000 1.190 10 A CA 2.146 54.211 52.037 0.045 0.000 0.617 10 A CB -1.116 17.915 19.000 0.053 0.000 0.827 10 A HN 1.090 nan 8.150 nan 0.000 0.443 11 A N -0.473 122.392 122.820 0.076 0.000 1.902 11 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 11 A C 2.273 179.924 177.584 0.112 0.000 1.181 11 A CA 1.839 53.955 52.037 0.130 0.000 0.623 11 A CB -0.589 18.487 19.000 0.127 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.443 12 M N -0.837 118.749 119.600 -0.023 0.000 2.213 12 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 12 M C 2.216 178.478 176.300 -0.063 0.000 1.062 12 M CA 2.017 57.258 55.300 -0.097 0.000 1.105 12 M CB -0.380 32.137 32.600 -0.138 0.000 1.385 12 M HN 0.517 nan 8.290 nan 0.000 0.417 13 K N 0.792 121.185 120.400 -0.013 0.000 2.025 13 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 13 K C 2.149 178.735 176.600 -0.023 0.000 1.049 13 K CA 1.337 57.620 56.287 -0.007 0.000 0.933 13 K CB -0.119 32.391 32.500 0.017 0.000 0.714 13 K HN 0.114 nan 8.250 nan 0.000 0.438 14 R N -0.527 119.966 120.500 -0.013 0.000 2.189 14 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 14 R C 0.657 176.827 176.300 -0.217 0.000 1.092 14 R CA 1.342 57.389 56.100 -0.089 0.000 0.989 14 R CB -0.054 30.200 30.300 -0.077 0.000 0.876 14 R HN 0.387 nan 8.270 nan 0.000 0.457 15 H N -1.574 117.431 119.070 -0.108 0.000 2.537 15 H HA 0.220 4.776 4.556 -0.000 0.000 0.295 15 H C 0.738 175.945 175.328 -0.201 0.000 1.054 15 H CA 0.611 56.570 56.048 -0.148 0.000 1.156 15 H CB 0.877 30.535 29.762 -0.175 0.000 1.468 15 H HN 0.452 nan 8.280 nan 0.000 0.551 16 G N 0.444 109.184 108.800 -0.100 0.000 2.143 16 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 16 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 16 G C 0.948 175.732 174.900 -0.193 0.000 0.991 16 G CA 0.504 45.540 45.100 -0.106 0.000 0.689 16 G HN 0.472 nan 8.290 nan 0.000 0.522 17 L N -0.126 120.917 121.223 -0.299 0.000 2.446 17 L HA 0.172 4.512 4.340 -0.000 0.000 0.219 17 L C 1.248 178.021 176.870 -0.162 0.000 1.116 17 L CA 0.279 54.793 54.840 -0.543 0.000 0.844 17 L CB -0.008 41.460 42.059 -0.985 0.000 0.970 17 L HN 0.219 nan 8.230 nan 0.000 0.457 18 D N 1.231 121.627 120.400 -0.007 0.000 2.363 18 D HA -0.054 4.586 4.640 -0.000 0.000 0.263 18 D C 0.538 176.941 176.300 0.172 0.000 1.258 18 D CA 0.390 54.461 54.000 0.117 0.000 0.907 18 D CB 0.084 40.933 40.800 0.082 0.000 1.107 18 D HN 0.043 nan 8.370 nan 0.000 0.495 19 N N 2.676 121.530 118.700 0.257 0.000 2.754 19 N HA -0.295 4.445 4.740 -0.000 0.000 0.248 19 N C -1.332 174.340 175.510 0.270 0.000 1.093 19 N CA 0.365 53.559 53.050 0.240 0.000 0.699 19 N CB -1.783 36.785 38.487 0.136 0.000 1.016 19 N HN 0.478 nan 8.380 nan 0.000 0.552 20 Y N 1.435 121.884 120.300 0.247 0.000 2.402 20 Y HA 0.320 4.870 4.550 -0.000 0.000 0.333 20 Y C 0.909 177.016 175.900 0.345 0.000 1.076 20 Y CA -0.172 58.051 58.100 0.205 0.000 1.299 20 Y CB 0.570 39.079 38.460 0.081 0.000 1.197 20 Y HN 0.181 nan 8.280 nan 0.000 0.517 21 R N 4.103 124.483 120.500 -0.200 0.000 3.416 21 R HA -0.194 4.146 4.340 -0.000 0.000 0.263 21 R C 0.801 177.179 176.300 0.130 0.000 1.053 21 R CA 0.890 56.975 56.100 -0.025 0.000 0.705 21 R CB -2.293 28.096 30.300 0.148 0.000 1.124 21 R HN 1.361 nan 8.270 nan 0.000 0.444 22 G N -0.306 108.522 108.800 0.046 0.000 2.305 22 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.287 22 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.287 22 G C -0.404 174.420 174.900 -0.126 0.000 1.036 22 G CA 0.670 45.745 45.100 -0.041 0.000 0.887 22 G HN 0.485 nan 8.290 nan 0.000 0.505 23 Y N 1.220 121.614 120.300 0.158 0.000 2.402 23 Y HA 0.501 5.050 4.550 -0.000 0.000 0.332 23 Y C 1.048 177.077 175.900 0.215 0.000 0.960 23 Y CA -0.459 57.728 58.100 0.145 0.000 1.228 23 Y CB 1.318 39.864 38.460 0.144 0.000 1.120 23 Y HN 0.436 nan 8.280 nan 0.000 0.491 24 S N 3.598 119.439 115.700 0.235 0.000 2.558 24 S HA -0.029 4.441 4.470 -0.000 0.000 0.288 24 S C 1.395 176.184 174.600 0.315 0.000 1.318 24 S CA -0.594 57.746 58.200 0.234 0.000 1.056 24 S CB 0.652 63.949 63.200 0.161 0.000 0.853 24 S HN 0.931 nan 8.310 nan 0.000 0.505 25 L N 3.087 124.500 121.223 0.317 0.000 2.151 25 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 25 L C 2.471 179.519 176.870 0.296 0.000 1.084 25 L CA 2.038 57.083 54.840 0.342 0.000 0.764 25 L CB -1.431 40.755 42.059 0.212 0.000 0.891 25 L HN 1.076 nan 8.230 nan 0.000 0.435 26 G N -0.142 108.806 108.800 0.247 0.000 2.514 26 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 26 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 26 G C 1.298 176.329 174.900 0.219 0.000 1.198 26 G CA 0.939 46.195 45.100 0.261 0.000 0.780 26 G HN 0.442 nan 8.290 nan 0.000 0.565 27 N N 0.375 119.187 118.700 0.187 0.000 2.091 27 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 27 N C 1.981 177.422 175.510 -0.115 0.000 1.021 27 N CA 1.601 54.728 53.050 0.128 0.000 0.862 27 N CB -0.340 38.183 38.487 0.059 0.000 1.018 27 N HN 0.628 nan 8.380 nan 0.000 0.429 28 W N 0.821 122.111 121.300 -0.016 0.000 2.519 28 W HA 0.016 4.676 4.660 0.000 0.000 0.266 28 W C 2.206 178.619 176.519 -0.177 0.000 1.253 28 W CA -0.094 57.143 57.345 -0.180 0.000 1.274 28 W CB -0.270 29.085 29.460 -0.175 0.000 1.114 28 W HN -0.167 nan 8.180 nan 0.000 0.596 29 V N -0.982 118.992 119.914 0.100 0.000 2.446 29 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 29 V C 2.071 177.977 176.094 -0.315 0.000 1.039 29 V CA 1.491 63.799 62.300 0.013 0.000 1.045 29 V CB -0.994 30.919 31.823 0.149 0.000 0.681 29 V HN 0.326 nan 8.190 nan 0.000 0.459 30 c N 0.610 118.948 118.600 -0.437 0.000 2.413 30 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 30 c C 3.035 176.874 174.090 -0.417 0.000 1.265 30 c CA 0.909 56.789 56.329 -0.747 0.000 1.752 30 c CB -1.183 41.146 42.510 -0.301 0.000 1.998 30 c HN 0.579 nan 8.230 nan 0.000 0.489 31 A N 0.603 123.303 122.820 -0.201 0.000 1.835 31 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 31 A C 2.534 179.957 177.584 -0.269 0.000 1.199 31 A CA 2.370 54.307 52.037 -0.166 0.000 0.615 31 A CB -1.499 17.258 19.000 -0.405 0.000 0.838 31 A HN 0.879 nan 8.150 nan 0.000 0.444 32 A N -0.311 122.321 122.820 -0.313 0.000 1.978 32 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 32 A C 2.030 179.251 177.584 -0.605 0.000 1.170 32 A CA 2.620 54.474 52.037 -0.304 0.000 0.636 32 A CB -0.467 18.435 19.000 -0.163 0.000 0.810 32 A HN 0.524 nan 8.150 nan 0.000 0.448 33 K N -0.241 119.568 120.400 -0.985 0.000 2.001 33 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 33 K C 1.336 177.230 176.600 -1.177 0.000 1.050 33 K CA 2.220 57.526 56.287 -1.635 0.000 0.934 33 K CB -0.758 30.493 32.500 -2.081 0.000 0.718 33 K HN 0.390 nan 8.250 nan 0.000 0.443 34 F N 1.235 120.923 119.950 -0.436 0.000 2.270 34 F HA 0.115 4.642 4.527 0.000 0.000 0.295 34 F C 2.251 177.965 175.800 -0.144 0.000 1.087 34 F CA 0.719 58.577 58.000 -0.236 0.000 1.365 34 F CB -0.423 38.477 39.000 -0.166 0.000 1.056 34 F HN 0.049 nan 8.300 nan 0.000 0.506 35 E N 0.494 120.703 120.200 0.016 0.000 1.998 35 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 35 E C 2.268 178.865 176.600 -0.006 0.000 1.003 35 E CA 2.015 58.450 56.400 0.057 0.000 0.829 35 E CB -0.854 28.916 29.700 0.117 0.000 0.777 35 E HN 0.377 nan 8.360 nan 0.000 0.460 36 S N -0.275 115.385 115.700 -0.066 0.000 2.548 36 S HA 0.018 4.487 4.470 -0.000 0.000 0.215 36 S C 0.614 175.150 174.600 -0.106 0.000 0.976 36 S CA 0.472 58.640 58.200 -0.053 0.000 0.908 36 S CB -0.115 63.077 63.200 -0.014 0.000 0.781 36 S HN 0.343 nan 8.310 nan 0.000 0.519 37 N N 0.666 119.204 118.700 -0.269 0.000 2.738 37 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 37 N C -0.814 174.584 175.510 -0.186 0.000 1.047 37 N CA 0.632 53.474 53.050 -0.347 0.000 0.707 37 N CB -1.915 36.486 38.487 -0.143 0.000 0.937 37 N HN 0.368 nan 8.380 nan 0.000 0.545 38 F N -3.291 116.612 119.950 -0.077 0.000 3.084 38 F HA -0.281 4.246 4.527 -0.000 0.000 0.286 38 F C 0.626 176.469 175.800 0.071 0.000 0.855 38 F CA 0.816 58.805 58.000 -0.020 0.000 1.091 38 F CB -1.860 37.155 39.000 0.026 0.000 1.177 38 F HN 0.431 nan 8.300 nan 0.000 0.542 39 N N 0.346 119.150 118.700 0.174 0.000 2.407 39 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 39 N C 1.128 176.723 175.510 0.143 0.000 0.995 39 N CA 0.553 53.702 53.050 0.164 0.000 0.903 39 N CB 1.501 40.051 38.487 0.105 0.000 1.218 39 N HN 0.154 nan 8.380 nan 0.000 0.487 40 T N 0.186 114.847 114.554 0.179 0.000 2.995 40 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 40 T C 0.915 175.687 174.700 0.119 0.000 1.091 40 T CA 0.897 63.085 62.100 0.148 0.000 1.128 40 T CB 0.075 69.051 68.868 0.181 0.000 0.891 40 T HN 0.425 nan 8.240 nan 0.000 0.492 41 Q N 1.139 121.004 119.800 0.108 0.000 2.365 41 Q HA 0.444 4.784 4.340 -0.000 0.000 0.203 41 Q C 0.884 176.937 176.000 0.088 0.000 0.929 41 Q CA 0.085 55.946 55.803 0.096 0.000 0.948 41 Q CB -0.268 28.517 28.738 0.077 0.000 1.043 41 Q HN 0.732 nan 8.270 nan 0.000 0.505 42 A N 1.448 124.316 122.820 0.081 0.000 2.498 42 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 42 A C -0.062 177.545 177.584 0.038 0.000 1.068 42 A CA 0.443 52.511 52.037 0.052 0.000 0.766 42 A CB 0.320 19.345 19.000 0.043 0.000 1.003 42 A HN 0.124 nan 8.150 nan 0.000 0.497 43 T N 2.758 117.302 114.554 -0.015 0.000 3.109 43 T HA 0.441 4.791 4.350 -0.000 0.000 0.311 43 T C -0.931 173.698 174.700 -0.118 0.000 1.011 43 T CA -0.629 61.398 62.100 -0.121 0.000 1.026 43 T CB 1.068 69.889 68.868 -0.079 0.000 1.047 43 T HN 0.690 nan 8.240 nan 0.000 0.448 44 N N 1.898 120.500 118.700 -0.163 0.000 2.229 44 N HA 0.525 5.265 4.740 -0.000 0.000 0.298 44 N C -0.569 174.870 175.510 -0.118 0.000 1.114 44 N CA -1.074 51.916 53.050 -0.099 0.000 0.776 44 N CB 1.934 40.391 38.487 -0.050 0.000 1.501 44 N HN 0.732 nan 8.380 nan 0.000 0.474 45 R N 1.668 122.125 120.500 -0.072 0.000 2.532 45 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 45 R C -0.448 175.833 176.300 -0.031 0.000 1.032 45 R CA -0.547 55.519 56.100 -0.057 0.000 1.089 45 R CB 0.788 31.067 30.300 -0.035 0.000 1.098 45 R HN 0.438 nan 8.270 nan 0.000 0.526 46 N N -0.338 118.350 118.700 -0.020 0.000 2.992 46 N HA 0.242 4.982 4.740 -0.000 0.000 0.338 46 N C -0.429 175.083 175.510 0.002 0.000 1.376 46 N CA -0.356 52.692 53.050 -0.002 0.000 0.778 46 N CB 1.268 39.761 38.487 0.011 0.000 1.232 46 N HN 0.753 nan 8.380 nan 0.000 0.581 47 T N -1.501 113.059 114.554 0.010 0.000 3.275 47 T HA 0.342 4.692 4.350 -0.000 0.000 0.265 47 T C -0.464 174.242 174.700 0.011 0.000 0.978 47 T CA -0.494 61.611 62.100 0.009 0.000 0.923 47 T CB -0.518 68.357 68.868 0.012 0.000 1.126 47 T HN 0.497 nan 8.240 nan 0.000 0.538 48 D N -0.588 119.817 120.400 0.008 0.000 3.734 48 D HA 0.167 4.807 4.640 -0.000 0.000 0.350 48 D C 1.095 177.394 176.300 -0.001 0.000 1.511 48 D CA -0.633 53.370 54.000 0.005 0.000 0.956 48 D CB 0.342 41.149 40.800 0.012 0.000 1.470 48 D HN 0.066 nan 8.370 nan 0.000 0.598 49 G N -0.049 108.746 108.800 -0.009 0.000 2.572 49 G HA2 0.021 3.981 3.960 -0.000 0.000 0.216 49 G HA3 0.021 3.981 3.960 -0.000 0.000 0.216 49 G C 0.460 175.361 174.900 0.002 0.000 1.133 49 G CA 0.328 45.422 45.100 -0.009 0.000 0.791 49 G HN 0.314 nan 8.290 nan 0.000 0.538 50 S N 0.392 116.095 115.700 0.005 0.000 2.552 50 S HA 0.383 4.853 4.470 -0.000 0.000 0.289 50 S C -0.023 174.572 174.600 -0.007 0.000 1.304 50 S CA 0.272 58.484 58.200 0.020 0.000 1.063 50 S CB 1.073 64.298 63.200 0.041 0.000 0.848 50 S HN 0.140 nan 8.310 nan 0.000 0.499 51 T N 3.294 117.833 114.554 -0.024 0.000 2.949 51 T HA 0.218 4.568 4.350 -0.000 0.000 0.300 51 T C -0.977 173.512 174.700 -0.352 0.000 0.988 51 T CA -0.802 61.173 62.100 -0.208 0.000 0.993 51 T CB 0.887 69.602 68.868 -0.255 0.000 0.984 51 T HN 0.460 nan 8.240 nan 0.000 0.442 52 D N 2.315 122.550 120.400 -0.276 0.000 2.350 52 D HA 0.255 4.894 4.640 -0.000 0.000 0.249 52 D C -0.615 175.484 176.300 -0.334 0.000 1.119 52 D CA 0.413 54.322 54.000 -0.150 0.000 0.886 52 D CB 0.848 41.627 40.800 -0.036 0.000 1.195 52 D HN 0.436 nan 8.370 nan 0.000 0.437 53 Y N -0.034 120.316 120.300 0.083 0.000 2.425 53 Y HA 0.485 5.035 4.550 -0.000 0.000 0.344 53 Y C 1.077 177.021 175.900 0.073 0.000 0.969 53 Y CA -0.335 57.807 58.100 0.071 0.000 1.052 53 Y CB 2.167 40.667 38.460 0.066 0.000 1.215 53 Y HN 0.654 nan 8.280 nan 0.000 0.451 54 G N 1.810 110.739 108.800 0.215 0.000 2.725 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 54 G C 0.671 175.629 174.900 0.097 0.000 1.357 54 G CA -0.214 44.973 45.100 0.146 0.000 0.866 54 G HN 1.211 nan 8.290 nan 0.000 0.548 55 I N -1.346 119.262 120.570 0.063 0.000 2.756 55 I HA 0.238 4.408 4.170 -0.000 0.000 0.262 55 I C 1.570 177.698 176.117 0.018 0.000 1.225 55 I CA 1.544 62.855 61.300 0.018 0.000 1.472 55 I CB -0.187 37.786 38.000 -0.045 0.000 1.094 55 I HN 0.339 nan 8.210 nan 0.000 0.454 56 L N 1.379 122.653 121.223 0.084 0.000 3.014 56 L HA 0.262 4.602 4.340 -0.000 0.000 0.263 56 L C -0.097 176.998 176.870 0.376 0.000 1.207 56 L CA -0.274 54.685 54.840 0.198 0.000 1.017 56 L CB 0.103 42.266 42.059 0.174 0.000 1.360 56 L HN 0.236 nan 8.230 nan 0.000 0.560 57 Q N 1.288 121.220 119.800 0.221 0.000 2.423 57 Q HA -0.189 4.151 4.340 -0.000 0.000 0.368 57 Q C -0.307 175.799 176.000 0.177 0.000 1.371 57 Q CA 1.056 56.967 55.803 0.179 0.000 1.106 57 Q CB -1.334 27.495 28.738 0.152 0.000 1.263 57 Q HN 0.456 nan 8.270 nan 0.000 0.325 58 I N 1.587 122.280 120.570 0.205 0.000 2.352 58 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 58 I C 1.252 177.555 176.117 0.310 0.000 1.036 58 I CA -0.033 61.383 61.300 0.193 0.000 1.336 58 I CB 0.612 38.711 38.000 0.164 0.000 1.407 58 I HN 0.239 nan 8.210 nan 0.000 0.497 59 N N 4.310 123.227 118.700 0.363 0.000 2.440 59 N HA -0.085 4.655 4.740 -0.000 0.000 0.265 59 N C 1.280 176.988 175.510 0.329 0.000 1.239 59 N CA 0.178 53.445 53.050 0.362 0.000 0.909 59 N CB 0.865 39.592 38.487 0.399 0.000 1.066 59 N HN 0.759 nan 8.380 nan 0.000 0.474 60 S N 3.639 119.505 115.700 0.277 0.000 2.465 60 S HA -0.183 4.287 4.470 -0.000 0.000 0.241 60 S C 1.725 176.343 174.600 0.029 0.000 1.000 60 S CA 0.751 59.078 58.200 0.212 0.000 0.964 60 S CB 0.017 63.390 63.200 0.288 0.000 0.763 60 S HN 0.737 nan 8.310 nan 0.000 0.512 61 R N -0.482 119.997 120.500 -0.035 0.000 2.075 61 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 61 R C 1.334 177.282 176.300 -0.587 0.000 1.118 61 R CA 1.110 57.023 56.100 -0.310 0.000 0.986 61 R CB -0.167 29.931 30.300 -0.336 0.000 0.884 61 R HN 0.562 nan 8.270 nan 0.000 0.439 62 W N -1.784 119.282 121.300 -0.389 0.000 2.915 62 W HA 0.273 4.933 4.660 -0.000 0.000 0.276 62 W C 1.011 176.927 176.519 -1.004 0.000 1.215 62 W CA -0.629 56.233 57.345 -0.804 0.000 1.514 62 W CB 0.028 28.772 29.460 -1.194 0.000 1.017 62 W HN 0.088 nan 8.180 nan 0.000 0.598 63 W N -0.510 120.890 121.300 0.167 0.000 3.008 63 W HA 0.188 4.848 4.660 -0.000 0.000 0.259 63 W C 1.079 177.630 176.519 0.053 0.000 1.045 63 W CA 0.445 57.850 57.345 0.100 0.000 1.814 63 W CB -0.761 28.748 29.460 0.082 0.000 1.089 63 W HN -0.352 nan 8.180 nan 0.000 0.606 64 c N 0.260 119.004 118.600 0.240 0.000 2.668 64 c HA 0.758 5.328 4.570 -0.000 0.000 0.355 64 c C -0.288 173.818 174.090 0.026 0.000 1.277 64 c CA -1.063 55.331 56.329 0.107 0.000 1.787 64 c CB 0.769 43.322 42.510 0.071 0.000 2.233 64 c HN 0.285 nan 8.230 nan 0.000 0.495 65 N N 0.329 119.009 118.700 -0.033 0.000 2.314 65 N HA 0.551 5.291 4.740 -0.000 0.000 0.304 65 N C -0.502 174.947 175.510 -0.101 0.000 1.073 65 N CA -0.227 52.789 53.050 -0.056 0.000 0.822 65 N CB 1.418 39.875 38.487 -0.051 0.000 1.280 65 N HN 0.896 nan 8.380 nan 0.000 0.489 66 D N 1.458 121.818 120.400 -0.067 0.000 2.602 66 D HA 0.139 4.779 4.640 -0.000 0.000 0.265 66 D C 0.514 176.800 176.300 -0.024 0.000 1.454 66 D CA -0.181 53.778 54.000 -0.069 0.000 0.795 66 D CB -0.619 40.169 40.800 -0.020 0.000 1.140 66 D HN 0.807 nan 8.370 nan 0.000 0.486 67 G N 2.378 111.160 108.800 -0.031 0.000 2.441 67 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.298 67 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.298 67 G C 0.753 175.645 174.900 -0.013 0.000 0.949 67 G CA 1.020 46.104 45.100 -0.026 0.000 1.072 67 G HN 0.540 nan 8.290 nan 0.000 0.512 68 R N -0.987 119.510 120.500 -0.006 0.000 2.395 68 R HA 0.056 4.396 4.340 -0.000 0.000 0.280 68 R C -0.598 175.702 176.300 0.000 0.000 0.742 68 R CA 0.645 56.748 56.100 0.003 0.000 0.969 68 R CB 0.064 30.379 30.300 0.025 0.000 1.679 68 R HN 0.253 nan 8.270 nan 0.000 0.480 69 T N 3.902 118.447 114.554 -0.015 0.000 2.809 69 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 69 T C -2.823 171.833 174.700 -0.073 0.000 0.992 69 T CA -1.306 60.775 62.100 -0.032 0.000 0.957 69 T CB 2.163 71.022 68.868 -0.015 0.000 0.942 69 T HN 0.033 nan 8.240 nan 0.000 0.439 70 P HA 0.223 nan 4.420 nan 0.000 0.261 70 P C 0.911 178.119 177.300 -0.155 0.000 1.203 70 P CA 0.532 63.575 63.100 -0.096 0.000 0.767 70 P CB 0.287 31.944 31.700 -0.071 0.000 0.785 71 G N 2.560 111.258 108.800 -0.170 0.000 2.132 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.234 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.234 71 G C 0.203 174.904 174.900 -0.331 0.000 0.989 71 G CA -0.180 44.775 45.100 -0.242 0.000 0.676 71 G HN 0.541 nan 8.290 nan 0.000 0.522 72 S N 0.850 116.396 115.700 -0.256 0.000 2.887 72 S HA 0.116 4.586 4.470 -0.000 0.000 0.337 72 S C 1.735 176.173 174.600 -0.271 0.000 1.209 72 S CA 0.308 58.350 58.200 -0.264 0.000 1.186 72 S CB 0.523 63.629 63.200 -0.156 0.000 0.925 72 S HN 0.574 nan 8.310 nan 0.000 0.522 73 R N 2.418 122.691 120.500 -0.377 0.000 2.246 73 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 73 R C 0.370 176.564 176.300 -0.176 0.000 0.984 73 R CA -0.033 55.898 56.100 -0.282 0.000 1.015 73 R CB -0.592 29.503 30.300 -0.341 0.000 0.930 73 R HN 0.632 nan 8.270 nan 0.000 0.475 74 N N 1.623 120.221 118.700 -0.169 0.000 2.678 74 N HA -0.180 4.560 4.740 -0.000 0.000 0.268 74 N C 0.430 175.929 175.510 -0.019 0.000 1.010 74 N CA 0.153 53.161 53.050 -0.070 0.000 0.784 74 N CB -0.960 37.498 38.487 -0.048 0.000 0.905 74 N HN 0.324 nan 8.380 nan 0.000 0.552 75 L N -0.941 120.261 121.223 -0.035 0.000 2.201 75 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 75 L C 2.227 179.222 176.870 0.209 0.000 1.105 75 L CA 1.052 55.928 54.840 0.060 0.000 0.775 75 L CB -0.165 41.870 42.059 -0.040 0.000 0.913 75 L HN 0.510 nan 8.230 nan 0.000 0.440 76 c N -0.443 118.330 118.600 0.289 0.000 2.539 76 c HA 0.082 4.652 4.570 -0.000 0.000 0.268 76 c C 1.212 175.380 174.090 0.130 0.000 1.395 76 c CA -0.296 56.180 56.329 0.245 0.000 1.757 76 c CB -1.370 41.302 42.510 0.270 0.000 1.851 76 c HN 0.728 nan 8.230 nan 0.000 0.545 77 N N 0.572 119.329 118.700 0.095 0.000 2.648 77 N HA -0.182 4.558 4.740 -0.000 0.000 0.265 77 N C -0.841 174.693 175.510 0.040 0.000 1.100 77 N CA 0.813 53.892 53.050 0.050 0.000 0.715 77 N CB -1.174 37.341 38.487 0.045 0.000 0.881 77 N HN 0.690 nan 8.380 nan 0.000 0.548 78 I N 0.329 120.920 120.570 0.035 0.000 2.752 78 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 78 I C -2.766 173.345 176.117 -0.010 0.000 1.507 78 I CA -1.513 59.796 61.300 0.016 0.000 1.038 78 I CB 2.535 40.552 38.000 0.029 0.000 1.390 78 I HN -0.078 nan 8.210 nan 0.000 0.435 79 P HA 0.170 nan 4.420 nan 0.000 0.276 79 P C 0.847 178.063 177.300 -0.140 0.000 1.243 79 P CA -0.071 62.979 63.100 -0.084 0.000 0.768 79 P CB 1.014 32.670 31.700 -0.073 0.000 0.856 80 c N 1.994 120.440 118.600 -0.256 0.000 2.397 80 c HA -0.122 4.448 4.570 -0.000 0.000 0.286 80 c C 2.991 176.811 174.090 -0.450 0.000 1.308 80 c CA 1.589 57.622 56.329 -0.494 0.000 1.805 80 c CB -2.072 39.722 42.510 -1.194 0.000 1.952 80 c HN 0.655 nan 8.230 nan 0.000 0.518 81 S N 0.424 115.945 115.700 -0.299 0.000 2.402 81 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 81 S C 1.943 176.496 174.600 -0.078 0.000 1.021 81 S CA 1.225 59.328 58.200 -0.162 0.000 0.974 81 S CB -0.194 62.942 63.200 -0.106 0.000 0.800 81 S HN 0.678 nan 8.310 nan 0.000 0.484 82 A N 0.361 123.139 122.820 -0.070 0.000 2.206 82 A HA 0.285 4.604 4.320 -0.000 0.000 0.211 82 A C 1.707 179.285 177.584 -0.011 0.000 1.158 82 A CA 0.464 52.483 52.037 -0.030 0.000 0.761 82 A CB -0.339 18.647 19.000 -0.024 0.000 0.801 82 A HN 0.573 nan 8.150 nan 0.000 0.473 83 L N -1.067 120.149 121.223 -0.011 0.000 2.529 83 L HA 0.188 4.528 4.340 -0.000 0.000 0.223 83 L C 1.094 178.010 176.870 0.075 0.000 1.113 83 L CA 0.137 54.999 54.840 0.038 0.000 0.861 83 L CB 0.001 42.104 42.059 0.073 0.000 1.012 83 L HN 0.266 nan 8.230 nan 0.000 0.461 84 L N -0.057 121.209 121.223 0.071 0.000 2.728 84 L HA 0.178 4.518 4.340 -0.000 0.000 0.235 84 L C 1.084 177.998 176.870 0.074 0.000 1.197 84 L CA -0.241 54.658 54.840 0.099 0.000 0.992 84 L CB -0.407 41.724 42.059 0.120 0.000 1.263 84 L HN 0.234 nan 8.230 nan 0.000 0.484 85 S N -1.605 114.129 115.700 0.057 0.000 2.632 85 S HA 0.164 4.634 4.470 -0.000 0.000 0.267 85 S C 1.140 175.788 174.600 0.079 0.000 1.276 85 S CA -0.509 57.722 58.200 0.052 0.000 0.998 85 S CB 1.650 64.870 63.200 0.033 0.000 0.953 85 S HN 0.175 nan 8.310 nan 0.000 0.547 86 S N 0.127 115.870 115.700 0.072 0.000 2.561 86 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 86 S C 0.128 174.809 174.600 0.135 0.000 0.977 86 S CA 0.395 58.652 58.200 0.096 0.000 0.926 86 S CB -0.563 62.653 63.200 0.028 0.000 0.769 86 S HN 0.873 nan 8.310 nan 0.000 0.533 87 D N 1.637 122.090 120.400 0.088 0.000 2.392 87 D HA 0.198 4.838 4.640 -0.000 0.000 0.228 87 D C 0.909 177.206 176.300 -0.004 0.000 1.074 87 D CA -0.663 53.374 54.000 0.062 0.000 0.838 87 D CB 0.422 41.241 40.800 0.032 0.000 1.067 87 D HN 0.265 nan 8.370 nan 0.000 0.511 88 I N 1.051 121.589 120.570 -0.055 0.000 3.528 88 I HA 0.006 4.176 4.170 -0.000 0.000 0.298 88 I C 0.708 176.626 176.117 -0.332 0.000 1.281 88 I CA 0.017 61.200 61.300 -0.194 0.000 1.269 88 I CB -0.367 37.456 38.000 -0.296 0.000 1.013 88 I HN 0.152 nan 8.210 nan 0.000 0.512 89 T N 1.785 116.158 114.554 -0.301 0.000 2.668 89 T HA -0.094 4.256 4.350 -0.000 0.000 0.262 89 T C 2.231 176.838 174.700 -0.154 0.000 1.045 89 T CA 1.893 63.816 62.100 -0.296 0.000 1.152 89 T CB -0.233 68.601 68.868 -0.057 0.000 0.864 89 T HN 0.631 nan 8.240 nan 0.000 0.419 90 A N 1.694 124.464 122.820 -0.083 0.000 1.884 90 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 90 A C 2.583 180.136 177.584 -0.052 0.000 1.197 90 A CA 2.541 54.551 52.037 -0.045 0.000 0.637 90 A CB -1.106 17.881 19.000 -0.021 0.000 0.827 90 A HN 0.503 nan 8.150 nan 0.000 0.450 91 S N -0.412 115.249 115.700 -0.066 0.000 2.343 91 S HA -0.138 4.332 4.470 -0.000 0.000 0.219 91 S C 1.878 176.417 174.600 -0.102 0.000 1.033 91 S CA 1.385 59.554 58.200 -0.051 0.000 1.014 91 S CB -0.910 62.262 63.200 -0.045 0.000 0.915 91 S HN 0.346 nan 8.310 nan 0.000 0.435 92 V N 2.809 122.607 119.914 -0.192 0.000 2.317 92 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 92 V C 2.253 178.203 176.094 -0.241 0.000 1.065 92 V CA 2.156 64.291 62.300 -0.275 0.000 1.049 92 V CB -1.155 30.454 31.823 -0.357 0.000 0.651 92 V HN 0.390 nan 8.190 nan 0.000 0.450 93 N N -0.712 117.893 118.700 -0.159 0.000 2.013 93 N HA -0.212 4.528 4.740 -0.000 0.000 0.195 93 N C 1.974 177.426 175.510 -0.095 0.000 1.051 93 N CA 1.976 54.955 53.050 -0.118 0.000 0.851 93 N CB -0.705 37.748 38.487 -0.057 0.000 1.044 93 N HN 0.537 nan 8.380 nan 0.000 0.422 94 c N 0.550 119.120 118.600 -0.050 0.000 2.385 94 c HA -0.154 4.415 4.570 -0.000 0.000 0.275 94 c C 2.722 176.761 174.090 -0.085 0.000 1.207 94 c CA 1.457 57.772 56.329 -0.024 0.000 1.760 94 c CB -1.511 41.012 42.510 0.021 0.000 2.051 94 c HN 0.517 nan 8.230 nan 0.000 0.467 95 A N -0.215 122.571 122.820 -0.056 0.000 1.940 95 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 95 A C 2.174 179.751 177.584 -0.011 0.000 1.176 95 A CA 2.055 54.130 52.037 0.063 0.000 0.631 95 A CB -0.583 18.429 19.000 0.021 0.000 0.814 95 A HN 0.798 nan 8.150 nan 0.000 0.446 96 K N -0.883 119.401 120.400 -0.194 0.000 2.217 96 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 96 K C 1.965 178.544 176.600 -0.034 0.000 1.051 96 K CA 1.256 57.384 56.287 -0.265 0.000 0.952 96 K CB -0.028 32.197 32.500 -0.460 0.000 0.736 96 K HN 0.236 nan 8.250 nan 0.000 0.453 97 K N 0.734 121.105 120.400 -0.048 0.000 2.103 97 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 97 K C 1.608 178.166 176.600 -0.070 0.000 1.052 97 K CA 0.823 57.110 56.287 0.000 0.000 0.945 97 K CB -0.021 32.508 32.500 0.048 0.000 0.722 97 K HN -0.040 nan 8.250 nan 0.000 0.443 98 I N 0.143 120.531 120.570 -0.303 0.000 2.072 98 I HA -0.196 3.974 4.170 -0.000 0.000 0.235 98 I C 0.329 176.376 176.117 -0.116 0.000 1.058 98 I CA 0.808 61.811 61.300 -0.495 0.000 1.320 98 I CB -0.562 36.963 38.000 -0.792 0.000 1.047 98 I HN -0.244 nan 8.210 nan 0.000 0.397 99 V N 2.545 122.478 119.914 0.031 0.000 2.484 99 V HA -0.088 4.032 4.120 -0.000 0.000 0.276 99 V C 1.278 177.463 176.094 0.152 0.000 0.976 99 V CA 1.015 63.382 62.300 0.113 0.000 1.141 99 V CB -0.820 31.143 31.823 0.233 0.000 0.975 99 V HN 0.532 nan 8.190 nan 0.000 0.466 100 S N 2.466 118.224 115.700 0.096 0.000 2.620 100 S HA 0.013 4.483 4.470 -0.000 0.000 0.234 100 S C 1.155 175.804 174.600 0.081 0.000 1.064 100 S CA 0.175 58.434 58.200 0.098 0.000 0.920 100 S CB 0.050 63.300 63.200 0.083 0.000 0.826 100 S HN 0.724 nan 8.310 nan 0.000 0.557 101 D N 2.192 122.636 120.400 0.073 0.000 2.096 101 D HA 0.213 4.853 4.640 -0.000 0.000 0.214 101 D C 1.490 177.836 176.300 0.077 0.000 0.974 101 D CA 1.519 55.557 54.000 0.063 0.000 0.890 101 D CB -0.573 40.261 40.800 0.058 0.000 1.016 101 D HN 0.621 nan 8.370 nan 0.000 0.447 102 G N -0.649 108.231 108.800 0.133 0.000 4.589 102 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 102 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 102 G C 0.244 175.332 174.900 0.313 0.000 0.678 102 G CA -0.341 44.874 45.100 0.192 0.000 0.859 102 G HN 0.251 nan 8.290 nan 0.000 0.650 103 N N -0.077 118.771 118.700 0.247 0.000 2.184 103 N HA 0.188 4.928 4.740 -0.000 0.000 0.234 103 N C 1.945 177.513 175.510 0.096 0.000 1.282 103 N CA 0.272 53.460 53.050 0.230 0.000 0.877 103 N CB 0.964 39.527 38.487 0.127 0.000 1.184 103 N HN 0.179 nan 8.380 nan 0.000 0.510 104 G N 1.079 109.906 108.800 0.045 0.000 2.462 104 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 104 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 104 G C 1.435 176.221 174.900 -0.190 0.000 1.121 104 G CA 0.498 45.566 45.100 -0.054 0.000 0.758 104 G HN 0.217 nan 8.290 nan 0.000 0.559 105 M N 0.125 119.416 119.600 -0.515 0.000 2.267 105 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 105 M C 2.271 178.266 176.300 -0.508 0.000 1.063 105 M CA 1.060 55.857 55.300 -0.838 0.000 1.090 105 M CB -0.514 30.918 32.600 -1.946 0.000 1.392 105 M HN 0.308 nan 8.290 nan 0.000 0.422 106 N N 0.344 118.909 118.700 -0.225 0.000 2.322 106 N HA -0.168 4.572 4.740 -0.000 0.000 0.189 106 N C 1.558 177.119 175.510 0.085 0.000 1.012 106 N CA 1.154 54.264 53.050 0.101 0.000 0.880 106 N CB -0.036 38.526 38.487 0.125 0.000 0.967 106 N HN 0.363 nan 8.380 nan 0.000 0.439 107 A N 0.533 123.323 122.820 -0.049 0.000 1.917 107 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 107 A C 0.448 177.923 177.584 -0.183 0.000 1.182 107 A CA 0.850 52.769 52.037 -0.198 0.000 0.633 107 A CB -0.490 18.224 19.000 -0.476 0.000 0.819 107 A HN 0.373 nan 8.150 nan 0.000 0.448 108 W N 0.540 121.786 121.300 -0.090 0.000 2.368 108 W HA 0.277 4.937 4.660 -0.000 0.000 0.316 108 W C 1.042 177.617 176.519 0.094 0.000 1.375 108 W CA -0.361 56.980 57.345 -0.006 0.000 1.261 108 W CB 0.625 30.066 29.460 -0.032 0.000 1.298 108 W HN 0.115 nan 8.180 nan 0.000 0.539 109 V N 4.346 124.386 119.914 0.210 0.000 2.220 109 V HA -0.363 3.757 4.120 -0.000 0.000 0.246 109 V C 2.358 178.552 176.094 0.166 0.000 1.049 109 V CA 2.765 65.153 62.300 0.146 0.000 1.003 109 V CB -1.515 30.358 31.823 0.083 0.000 0.634 109 V HN 0.756 nan 8.190 nan 0.000 0.444 110 A N -0.909 122.021 122.820 0.182 0.000 1.948 110 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 110 A C 1.969 179.625 177.584 0.120 0.000 1.177 110 A CA 2.320 54.434 52.037 0.128 0.000 0.636 110 A CB -1.048 18.068 19.000 0.194 0.000 0.815 110 A HN 0.780 nan 8.150 nan 0.000 0.449 111 W N 0.865 122.198 121.300 0.056 0.000 2.355 111 W HA -0.209 4.451 4.660 -0.000 0.000 0.309 111 W C 2.453 178.965 176.519 -0.012 0.000 1.206 111 W CA 2.174 59.516 57.345 -0.006 0.000 1.284 111 W CB -0.136 29.293 29.460 -0.052 0.000 1.145 111 W HN 0.341 nan 8.180 nan 0.000 0.502 112 R N 0.554 121.245 120.500 0.317 0.000 2.148 112 R HA -0.142 4.198 4.340 -0.000 0.000 0.227 112 R C 1.448 177.688 176.300 -0.100 0.000 1.103 112 R CA 1.989 58.163 56.100 0.124 0.000 0.983 112 R CB -1.018 29.461 30.300 0.297 0.000 0.874 112 R HN 0.399 nan 8.270 nan 0.000 0.451 113 N N -0.054 118.591 118.700 -0.091 0.000 2.305 113 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 113 N C 0.289 175.659 175.510 -0.235 0.000 1.019 113 N CA 0.515 53.484 53.050 -0.134 0.000 0.869 113 N CB 0.374 38.805 38.487 -0.094 0.000 1.000 113 N HN 0.222 nan 8.380 nan 0.000 0.431 114 R N -0.618 119.685 120.500 -0.330 0.000 2.661 114 R HA 0.389 4.729 4.340 -0.000 0.000 0.429 114 R C -0.385 175.674 176.300 -0.400 0.000 1.044 114 R CA -0.168 55.664 56.100 -0.446 0.000 1.065 114 R CB 0.033 29.862 30.300 -0.785 0.000 1.377 114 R HN 0.164 nan 8.270 nan 0.000 0.600 115 c N -0.483 117.849 118.600 -0.447 0.000 3.839 115 c HA 0.165 4.735 4.570 -0.000 0.000 0.557 115 c C 0.760 174.422 174.090 -0.713 0.000 1.204 115 c CA -0.162 55.856 56.329 -0.517 0.000 2.564 115 c CB 0.308 42.385 42.510 -0.721 0.000 3.615 115 c HN 0.420 nan 8.230 nan 0.000 0.454 116 K N 1.354 121.112 120.400 -1.070 0.000 2.485 116 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 116 K C 1.083 177.458 176.600 -0.375 0.000 0.990 116 K CA 1.329 57.091 56.287 -0.875 0.000 0.994 116 K CB 0.046 32.076 32.500 -0.784 0.000 0.906 116 K HN 0.680 nan 8.250 nan 0.000 0.488 117 G N 2.358 111.031 108.800 -0.211 0.000 2.283 117 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 117 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 117 G C 0.031 174.876 174.900 -0.092 0.000 1.029 117 G CA 0.972 46.004 45.100 -0.113 0.000 0.840 117 G HN 0.792 nan 8.290 nan 0.000 0.505 118 T N -3.613 110.889 114.554 -0.087 0.000 2.888 118 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 118 T C -0.489 174.217 174.700 0.010 0.000 1.063 118 T CA -0.183 61.895 62.100 -0.037 0.000 1.010 118 T CB 2.182 71.036 68.868 -0.022 0.000 1.214 118 T HN 0.015 nan 8.240 nan 0.000 0.533 119 D N 1.133 121.550 120.400 0.028 0.000 2.455 119 D HA 0.217 4.857 4.640 -0.000 0.000 0.234 119 D C 1.549 177.915 176.300 0.110 0.000 1.224 119 D CA -0.296 53.730 54.000 0.043 0.000 0.999 119 D CB 0.008 40.814 40.800 0.010 0.000 1.072 119 D HN 0.529 nan 8.370 nan 0.000 0.514 120 V N 1.478 121.483 119.914 0.152 0.000 3.041 120 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 120 V C 2.069 178.350 176.094 0.312 0.000 1.105 120 V CA 0.998 63.474 62.300 0.292 0.000 1.125 120 V CB -0.749 31.205 31.823 0.219 0.000 0.730 120 V HN 0.489 nan 8.190 nan 0.000 0.479 121 Q N 1.310 121.219 119.800 0.181 0.000 2.084 121 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 121 Q C 2.278 178.353 176.000 0.125 0.000 0.978 121 Q CA 2.221 58.112 55.803 0.147 0.000 0.844 121 Q CB -0.508 28.283 28.738 0.089 0.000 0.898 121 Q HN 0.693 nan 8.270 nan 0.000 0.426 122 A N -0.120 122.726 122.820 0.043 0.000 2.104 122 A HA -0.226 4.094 4.320 -0.000 0.000 0.223 122 A C 1.445 178.940 177.584 -0.148 0.000 1.164 122 A CA 1.596 53.578 52.037 -0.092 0.000 0.659 122 A CB -1.131 17.746 19.000 -0.204 0.000 0.808 122 A HN 0.702 nan 8.150 nan 0.000 0.465 123 W N -0.078 121.265 121.300 0.072 0.000 2.476 123 W HA 0.040 4.700 4.660 -0.000 0.000 0.281 123 W C 2.100 178.662 176.519 0.073 0.000 1.230 123 W CA 0.999 58.395 57.345 0.085 0.000 1.287 123 W CB -0.145 29.379 29.460 0.106 0.000 1.108 123 W HN 0.500 nan 8.180 nan 0.000 0.567 124 I N -2.043 118.681 120.570 0.257 0.000 3.603 124 I HA 0.208 4.378 4.170 -0.000 0.000 0.297 124 I C 0.960 177.134 176.117 0.095 0.000 1.269 124 I CA 0.001 61.402 61.300 0.168 0.000 1.361 124 I CB -0.418 37.676 38.000 0.157 0.000 1.063 124 I HN -0.314 nan 8.210 nan 0.000 0.448 125 R N 2.458 122.997 120.500 0.064 0.000 2.449 125 R HA 0.251 4.591 4.340 -0.000 0.000 0.296 125 R C 1.038 177.346 176.300 0.014 0.000 1.047 125 R CA 1.137 57.253 56.100 0.028 0.000 1.018 125 R CB 0.507 30.808 30.300 0.001 0.000 0.962 125 R HN 0.635 nan 8.270 nan 0.000 0.428 126 G N 1.957 110.766 108.800 0.015 0.000 2.213 126 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 126 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 126 G C 0.134 175.044 174.900 0.016 0.000 0.992 126 G CA -0.316 44.789 45.100 0.009 0.000 0.632 126 G HN 0.625 nan 8.290 nan 0.000 0.511 127 c N 1.148 119.765 118.600 0.029 0.000 2.536 127 c HA 0.657 5.227 4.570 -0.000 0.000 0.396 127 c C 1.187 175.292 174.090 0.026 0.000 1.279 127 c CA -0.521 55.826 56.329 0.030 0.000 2.148 127 c CB 0.688 43.224 42.510 0.043 0.000 2.584 127 c HN 0.485 nan 8.230 nan 0.000 0.579 128 R N 2.172 122.685 120.500 0.020 0.000 2.272 128 R HA 0.533 4.873 4.340 -0.000 0.000 0.334 128 R C -0.627 175.686 176.300 0.021 0.000 1.117 128 R CA 0.117 56.227 56.100 0.017 0.000 0.966 128 R CB -0.127 30.180 30.300 0.012 0.000 1.049 128 R HN 0.654 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.856 54.840 0.026 0.000 0.813 129 L CB 0.000 42.078 42.059 0.032 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502