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 1at6_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 0.000 176.647 176.600 0.078 0.000 0.988 1 K CA 0.000 56.287 56.287 0.001 0.000 0.838 1 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 2 V N 5.226 125.165 119.914 0.043 0.000 2.318 2 V HA 0.394 4.508 4.120 -0.011 0.000 0.271 2 V C -0.207 175.952 176.094 0.109 0.000 1.030 2 V CA -0.500 61.884 62.300 0.141 0.000 0.844 2 V CB -0.021 31.874 31.823 0.119 0.000 1.015 2 V HN 0.542 nan 8.190 nan 0.000 0.460 3 F N 2.632 122.608 119.950 0.043 0.000 2.410 3 F HA 0.557 5.087 4.527 0.005 0.000 0.334 3 F C 1.336 177.063 175.800 -0.122 0.000 1.134 3 F CA 0.517 58.480 58.000 -0.062 0.000 1.227 3 F CB 0.771 39.680 39.000 -0.152 0.000 1.194 3 F HN 0.543 nan 8.300 nan 0.000 0.571 4 G N 1.641 110.466 108.800 0.041 0.000 2.537 4 G HA2 0.220 4.173 3.960 -0.011 0.000 0.273 4 G HA3 0.220 4.173 3.960 -0.011 0.000 0.273 4 G C 0.765 175.504 174.900 -0.268 0.000 1.189 4 G CA -0.576 44.500 45.100 -0.040 0.000 0.881 4 G HN 0.760 nan 8.290 nan 0.000 0.535 5 R N -0.169 120.177 120.500 -0.257 0.000 2.082 5 R HA -0.136 4.198 4.340 -0.011 0.000 0.234 5 R C 2.416 178.605 176.300 -0.186 0.000 1.136 5 R CA 2.245 58.140 56.100 -0.341 0.000 0.935 5 R CB -0.654 29.704 30.300 0.096 0.000 0.842 5 R HN 0.546 nan 8.270 nan 0.000 0.430 6 c N 0.495 119.061 118.600 -0.058 0.000 2.435 6 c HA -0.016 4.548 4.570 -0.011 0.000 0.279 6 c C 2.504 176.582 174.090 -0.021 0.000 1.321 6 c CA 0.582 56.898 56.329 -0.022 0.000 1.752 6 c CB -0.772 41.741 42.510 0.004 0.000 1.959 6 c HN 0.650 nan 8.230 nan 0.000 0.500 7 E N 0.687 120.882 120.200 -0.008 0.000 2.058 7 E HA -0.261 4.082 4.350 -0.011 0.000 0.194 7 E C 2.039 178.714 176.600 0.124 0.000 0.997 7 E CA 1.294 57.739 56.400 0.074 0.000 0.801 7 E CB -0.182 29.578 29.700 0.100 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.450 8 L N 0.762 121.981 121.223 -0.007 0.000 2.056 8 L HA -0.036 4.297 4.340 -0.011 0.000 0.207 8 L C 2.284 179.037 176.870 -0.194 0.000 1.078 8 L CA 2.083 56.759 54.840 -0.274 0.000 0.749 8 L CB -0.782 40.937 42.059 -0.568 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.177 122.565 122.820 -0.129 0.000 1.873 9 A HA -0.233 4.081 4.320 -0.011 0.000 0.218 9 A C 2.473 180.036 177.584 -0.034 0.000 1.193 9 A CA 2.349 54.355 52.037 -0.052 0.000 0.629 9 A CB -1.369 17.631 19.000 -0.001 0.000 0.826 9 A HN 0.589 nan 8.150 nan 0.000 0.447 10 A N -0.456 122.353 122.820 -0.017 0.000 1.933 10 A HA 0.146 4.459 4.320 -0.011 0.000 0.218 10 A C 2.506 180.084 177.584 -0.010 0.000 1.175 10 A CA 2.237 54.271 52.037 -0.006 0.000 0.628 10 A CB -0.998 18.006 19.000 0.007 0.000 0.814 10 A HN 1.132 nan 8.150 nan 0.000 0.444 11 A N -0.670 122.152 122.820 0.004 0.000 1.898 11 A HA -0.086 4.227 4.320 -0.011 0.000 0.216 11 A C 2.258 179.867 177.584 0.042 0.000 1.181 11 A CA 1.761 53.822 52.037 0.040 0.000 0.620 11 A CB -0.506 18.535 19.000 0.067 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.845 118.711 119.600 -0.073 0.000 2.132 12 M HA -0.136 4.338 4.480 -0.011 0.000 0.263 12 M C 2.274 178.512 176.300 -0.104 0.000 1.065 12 M CA 1.973 57.193 55.300 -0.133 0.000 1.122 12 M CB -0.259 32.226 32.600 -0.192 0.000 1.365 12 M HN 0.491 nan 8.290 nan 0.000 0.411 13 K N 0.568 120.930 120.400 -0.063 0.000 2.057 13 K HA -0.196 4.117 4.320 -0.011 0.000 0.207 13 K C 2.140 178.704 176.600 -0.059 0.000 1.049 13 K CA 1.386 57.645 56.287 -0.046 0.000 0.931 13 K CB -0.124 32.365 32.500 -0.019 0.000 0.714 13 K HN 0.168 nan 8.250 nan 0.000 0.440 14 R N -0.274 120.181 120.500 -0.076 0.000 2.120 14 R HA -0.144 4.190 4.340 -0.011 0.000 0.234 14 R C 1.130 177.302 176.300 -0.213 0.000 1.123 14 R CA 1.767 57.780 56.100 -0.144 0.000 0.975 14 R CB -0.171 30.017 30.300 -0.188 0.000 0.866 14 R HN 0.405 nan 8.270 nan 0.000 0.446 15 H N -1.483 117.510 119.070 -0.129 0.000 2.533 15 H HA 0.186 4.735 4.556 -0.013 0.000 0.271 15 H C 0.772 175.983 175.328 -0.195 0.000 1.000 15 H CA 0.670 56.620 56.048 -0.163 0.000 1.149 15 H CB 0.754 30.391 29.762 -0.209 0.000 1.375 15 H HN 0.557 nan 8.280 nan 0.000 0.582 16 G N 0.489 109.245 108.800 -0.073 0.000 2.147 16 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.244 16 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.244 16 G C 0.873 175.693 174.900 -0.134 0.000 1.005 16 G CA 0.365 45.424 45.100 -0.068 0.000 0.713 16 G HN 0.445 nan 8.290 nan 0.000 0.515 17 L N -0.207 120.858 121.223 -0.264 0.000 2.418 17 L HA 0.146 4.480 4.340 -0.011 0.000 0.218 17 L C 1.330 178.087 176.870 -0.188 0.000 1.125 17 L CA 0.373 54.909 54.840 -0.507 0.000 0.835 17 L CB 0.008 41.490 42.059 -0.962 0.000 0.953 17 L HN 0.290 nan 8.230 nan 0.000 0.454 18 D N 1.223 121.608 120.400 -0.025 0.000 2.382 18 D HA -0.064 4.570 4.640 -0.011 0.000 0.259 18 D C 0.515 176.916 176.300 0.170 0.000 1.224 18 D CA 0.455 54.523 54.000 0.113 0.000 0.894 18 D CB 0.193 41.036 40.800 0.072 0.000 1.127 18 D HN 0.084 nan 8.370 nan 0.000 0.487 19 N N 2.360 121.215 118.700 0.257 0.000 2.800 19 N HA -0.304 4.429 4.740 -0.011 0.000 0.250 19 N C -0.662 174.992 175.510 0.239 0.000 1.078 19 N CA 0.331 53.508 53.050 0.211 0.000 0.804 19 N CB -1.970 36.583 38.487 0.110 0.000 1.135 19 N HN 0.534 nan 8.380 nan 0.000 0.565 20 Y N 2.723 123.162 120.300 0.232 0.000 2.569 20 Y HA 0.045 4.589 4.550 -0.010 0.000 0.332 20 Y C 1.260 177.359 175.900 0.333 0.000 1.120 20 Y CA 0.513 58.729 58.100 0.193 0.000 1.416 20 Y CB 0.402 38.889 38.460 0.047 0.000 1.210 20 Y HN 0.043 nan 8.280 nan 0.000 0.528 21 R N 3.674 123.990 120.500 -0.307 0.000 3.875 21 R HA -0.206 4.127 4.340 -0.011 0.000 0.321 21 R C 1.032 177.291 176.300 -0.069 0.000 1.196 21 R CA 0.996 57.015 56.100 -0.135 0.000 0.868 21 R CB -2.263 28.080 30.300 0.071 0.000 1.333 21 R HN 1.474 nan 8.270 nan 0.000 0.522 22 G N -1.676 107.088 108.800 -0.061 0.000 2.176 22 G HA2 -0.373 3.581 3.960 -0.011 0.000 0.253 22 G HA3 -0.373 3.581 3.960 -0.011 0.000 0.253 22 G C -0.198 174.580 174.900 -0.202 0.000 0.979 22 G CA 0.362 45.370 45.100 -0.155 0.000 0.641 22 G HN 0.337 nan 8.290 nan 0.000 0.530 23 Y N 2.596 122.959 120.300 0.105 0.000 2.425 23 Y HA 0.514 5.058 4.550 -0.011 0.000 0.347 23 Y C 1.314 177.335 175.900 0.202 0.000 0.976 23 Y CA -0.193 57.941 58.100 0.057 0.000 1.190 23 Y CB 1.002 39.353 38.460 -0.182 0.000 1.136 23 Y HN 0.385 nan 8.280 nan 0.000 0.517 24 S N 2.569 118.414 115.700 0.243 0.000 2.576 24 S HA -0.037 4.427 4.470 -0.011 0.000 0.272 24 S C 1.171 175.974 174.600 0.338 0.000 1.352 24 S CA -0.725 57.620 58.200 0.243 0.000 1.021 24 S CB 0.700 64.001 63.200 0.168 0.000 0.887 24 S HN 0.762 nan 8.310 nan 0.000 0.542 25 L N 2.783 124.183 121.223 0.295 0.000 2.079 25 L HA 0.086 4.419 4.340 -0.011 0.000 0.210 25 L C 2.424 179.454 176.870 0.267 0.000 1.081 25 L CA 2.441 57.458 54.840 0.296 0.000 0.752 25 L CB -1.523 40.638 42.059 0.169 0.000 0.896 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -0.895 108.046 108.800 0.234 0.000 2.442 26 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.219 26 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.219 26 G C 1.506 176.522 174.900 0.194 0.000 1.141 26 G CA 0.810 46.067 45.100 0.262 0.000 0.763 26 G HN 0.482 nan 8.290 nan 0.000 0.554 27 N N 0.122 118.915 118.700 0.155 0.000 2.120 27 N HA -0.114 4.619 4.740 -0.011 0.000 0.188 27 N C 2.011 177.412 175.510 -0.181 0.000 1.024 27 N CA 1.240 54.331 53.050 0.068 0.000 0.852 27 N CB -0.258 38.247 38.487 0.031 0.000 1.003 27 N HN 0.583 nan 8.380 nan 0.000 0.424 28 W N 1.091 122.328 121.300 -0.105 0.000 2.418 28 W HA -0.026 4.628 4.660 -0.011 0.000 0.292 28 W C 2.347 178.728 176.519 -0.231 0.000 1.213 28 W CA 0.041 57.231 57.345 -0.259 0.000 1.283 28 W CB -0.649 28.668 29.460 -0.237 0.000 1.119 28 W HN -0.191 nan 8.180 nan 0.000 0.542 29 V N -0.459 119.496 119.914 0.069 0.000 2.358 29 V HA -0.326 3.788 4.120 -0.011 0.000 0.246 29 V C 2.183 178.106 176.094 -0.284 0.000 1.047 29 V CA 1.716 64.022 62.300 0.009 0.000 1.035 29 V CB -1.196 30.703 31.823 0.127 0.000 0.658 29 V HN 0.415 nan 8.190 nan 0.000 0.452 30 c N 0.451 118.715 118.600 -0.561 0.000 2.413 30 c HA -0.133 4.430 4.570 -0.011 0.000 0.276 30 c C 3.102 176.843 174.090 -0.582 0.000 1.236 30 c CA 0.968 56.640 56.329 -1.095 0.000 1.735 30 c CB -1.212 40.863 42.510 -0.724 0.000 2.031 30 c HN 0.585 nan 8.230 nan 0.000 0.474 31 A N 0.422 123.084 122.820 -0.262 0.000 1.883 31 A HA 0.054 4.368 4.320 -0.011 0.000 0.217 31 A C 2.498 179.949 177.584 -0.222 0.000 1.186 31 A CA 2.452 54.380 52.037 -0.182 0.000 0.624 31 A CB -1.276 17.481 19.000 -0.405 0.000 0.822 31 A HN 0.871 nan 8.150 nan 0.000 0.444 32 A N -0.060 122.629 122.820 -0.219 0.000 1.902 32 A HA -0.181 4.133 4.320 -0.011 0.000 0.217 32 A C 2.071 179.489 177.584 -0.277 0.000 1.181 32 A CA 2.508 54.474 52.037 -0.119 0.000 0.623 32 A CB -0.467 18.561 19.000 0.045 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.443 33 K N -0.601 119.415 120.400 -0.641 0.000 2.009 33 K HA -0.134 4.180 4.320 -0.011 0.000 0.210 33 K C 1.294 177.422 176.600 -0.787 0.000 1.049 33 K CA 1.989 57.511 56.287 -1.274 0.000 0.929 33 K CB -0.655 30.791 32.500 -1.757 0.000 0.714 33 K HN 0.349 nan 8.250 nan 0.000 0.440 34 F N 1.121 120.849 119.950 -0.371 0.000 2.615 34 F HA 0.132 4.653 4.527 -0.009 0.000 0.297 34 F C 2.029 177.763 175.800 -0.111 0.000 1.124 34 F CA 0.533 58.410 58.000 -0.205 0.000 1.451 34 F CB -0.034 38.868 39.000 -0.162 0.000 1.103 34 F HN 0.115 nan 8.300 nan 0.000 0.569 35 E N -0.418 119.806 120.200 0.040 0.000 2.075 35 E HA -0.028 4.315 4.350 -0.011 0.000 0.190 35 E C 2.010 178.636 176.600 0.044 0.000 0.969 35 E CA 1.540 57.988 56.400 0.081 0.000 0.815 35 E CB -0.227 29.547 29.700 0.122 0.000 0.776 35 E HN 0.381 nan 8.360 nan 0.000 0.457 36 S N -0.627 115.068 115.700 -0.009 0.000 2.687 36 S HA 0.099 4.562 4.470 -0.011 0.000 0.247 36 S C 0.569 175.152 174.600 -0.029 0.000 1.050 36 S CA 0.263 58.470 58.200 0.010 0.000 1.063 36 S CB 0.334 63.565 63.200 0.052 0.000 1.039 36 S HN 0.103 nan 8.310 nan 0.000 0.580 37 N N 0.841 119.442 118.700 -0.165 0.000 2.776 37 N HA -0.214 4.519 4.740 -0.011 0.000 0.249 37 N C -0.426 175.007 175.510 -0.128 0.000 1.111 37 N CA 0.884 53.772 53.050 -0.270 0.000 0.711 37 N CB -2.348 36.080 38.487 -0.098 0.000 1.065 37 N HN 0.507 nan 8.380 nan 0.000 0.556 38 F N -3.718 116.223 119.950 -0.014 0.000 2.884 38 F HA -0.250 4.270 4.527 -0.012 0.000 0.294 38 F C 0.717 176.586 175.800 0.116 0.000 0.723 38 F CA 0.723 58.741 58.000 0.030 0.000 1.294 38 F CB -2.100 36.942 39.000 0.071 0.000 1.551 38 F HN 0.430 nan 8.300 nan 0.000 0.363 39 N N 0.940 119.781 118.700 0.234 0.000 2.457 39 N HA 0.282 5.015 4.740 -0.011 0.000 0.250 39 N C 1.201 176.813 175.510 0.171 0.000 0.982 39 N CA 0.645 53.811 53.050 0.193 0.000 0.941 39 N CB 1.222 39.784 38.487 0.125 0.000 1.120 39 N HN 0.220 nan 8.380 nan 0.000 0.505 40 T N 0.770 115.448 114.554 0.205 0.000 2.929 40 T HA -0.132 4.212 4.350 -0.011 0.000 0.271 40 T C 0.986 175.767 174.700 0.135 0.000 1.085 40 T CA 1.224 63.426 62.100 0.172 0.000 1.125 40 T CB -0.058 68.934 68.868 0.207 0.000 0.874 40 T HN 0.574 nan 8.240 nan 0.000 0.494 41 Q N 0.720 120.592 119.800 0.119 0.000 2.360 41 Q HA 0.445 4.778 4.340 -0.011 0.000 0.202 41 Q C 0.851 176.905 176.000 0.090 0.000 0.915 41 Q CA -0.122 55.742 55.803 0.103 0.000 0.943 41 Q CB 0.163 28.951 28.738 0.083 0.000 1.064 41 Q HN 0.700 nan 8.270 nan 0.000 0.511 42 A N 1.961 124.830 122.820 0.083 0.000 2.520 42 A HA 0.242 4.555 4.320 -0.011 0.000 0.245 42 A C 0.385 177.978 177.584 0.015 0.000 1.072 42 A CA 0.288 52.355 52.037 0.049 0.000 0.761 42 A CB 0.054 19.084 19.000 0.050 0.000 1.004 42 A HN 0.216 nan 8.150 nan 0.000 0.499 43 T N 0.629 115.158 114.554 -0.041 0.000 2.893 43 T HA 0.682 5.026 4.350 -0.011 0.000 0.293 43 T C -0.928 173.684 174.700 -0.147 0.000 1.027 43 T CA -1.037 60.957 62.100 -0.176 0.000 0.988 43 T CB 1.446 70.191 68.868 -0.206 0.000 1.043 43 T HN 0.549 nan 8.240 nan 0.000 0.461 44 N N 1.449 120.030 118.700 -0.197 0.000 2.478 44 N HA 0.324 5.058 4.740 -0.011 0.000 0.291 44 N C -1.003 174.435 175.510 -0.119 0.000 1.090 44 N CA -0.719 52.264 53.050 -0.111 0.000 0.911 44 N CB 2.865 41.321 38.487 -0.052 0.000 1.546 44 N HN 0.632 nan 8.380 nan 0.000 0.500 45 R N 1.555 122.006 120.500 -0.082 0.000 2.594 45 R HA 0.264 4.598 4.340 -0.011 0.000 0.272 45 R C -0.430 175.854 176.300 -0.026 0.000 1.074 45 R CA 0.114 56.181 56.100 -0.055 0.000 1.105 45 R CB 0.294 30.574 30.300 -0.034 0.000 1.008 45 R HN 0.464 nan 8.270 nan 0.000 0.472 46 N N 0.444 119.137 118.700 -0.012 0.000 2.362 46 N HA 0.136 4.869 4.740 -0.011 0.000 0.299 46 N C 0.255 175.768 175.510 0.005 0.000 1.170 46 N CA -0.062 52.990 53.050 0.004 0.000 0.825 46 N CB 1.867 40.367 38.487 0.020 0.000 1.299 46 N HN 0.757 nan 8.380 nan 0.000 0.502 47 T N -2.412 112.147 114.554 0.008 0.000 2.803 47 T HA -0.209 4.134 4.350 -0.011 0.000 0.269 47 T C 0.922 175.624 174.700 0.004 0.000 1.052 47 T CA 1.379 63.483 62.100 0.006 0.000 1.136 47 T CB -0.265 68.608 68.868 0.008 0.000 0.864 47 T HN 0.619 nan 8.240 nan 0.000 0.467 48 D N 1.261 121.665 120.400 0.007 0.000 2.363 48 D HA 0.188 4.821 4.640 -0.011 0.000 0.226 48 D C 1.666 177.959 176.300 -0.012 0.000 1.020 48 D CA 0.699 54.698 54.000 -0.002 0.000 0.892 48 D CB -0.790 40.013 40.800 0.005 0.000 0.900 48 D HN 0.657 nan 8.370 nan 0.000 0.531 49 G N -0.078 108.719 108.800 -0.006 0.000 2.194 49 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.236 49 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.236 49 G C 0.421 175.321 174.900 0.001 0.000 0.987 49 G CA 0.394 45.490 45.100 -0.007 0.000 0.635 49 G HN 0.818 nan 8.290 nan 0.000 0.520 50 S N -0.562 115.142 115.700 0.006 0.000 2.681 50 S HA 0.824 5.287 4.470 -0.011 0.000 0.270 50 S C -0.095 174.527 174.600 0.036 0.000 1.209 50 S CA 0.569 58.787 58.200 0.031 0.000 0.988 50 S CB 2.249 65.469 63.200 0.033 0.000 1.006 50 S HN 0.732 nan 8.310 nan 0.000 0.558 51 T N 1.254 115.850 114.554 0.069 0.000 2.933 51 T HA 0.456 4.799 4.350 -0.011 0.000 0.305 51 T C -1.774 172.864 174.700 -0.104 0.000 1.092 51 T CA -0.706 61.347 62.100 -0.078 0.000 1.008 51 T CB 1.485 70.236 68.868 -0.196 0.000 1.102 51 T HN 0.622 nan 8.240 nan 0.000 0.469 52 D N 1.548 121.825 120.400 -0.205 0.000 2.177 52 D HA 0.454 5.087 4.640 -0.011 0.000 0.247 52 D C -0.876 175.255 176.300 -0.281 0.000 1.063 52 D CA 0.067 54.023 54.000 -0.072 0.000 0.867 52 D CB 1.016 41.822 40.800 0.010 0.000 1.168 52 D HN 0.400 nan 8.370 nan 0.000 0.445 53 Y N 0.100 120.459 120.300 0.098 0.000 2.462 53 Y HA 0.519 5.061 4.550 -0.013 0.000 0.346 53 Y C 1.085 177.038 175.900 0.089 0.000 0.976 53 Y CA -0.458 57.693 58.100 0.085 0.000 1.044 53 Y CB 2.181 40.687 38.460 0.077 0.000 1.230 53 Y HN 0.635 nan 8.280 nan 0.000 0.455 54 G N 1.624 110.555 108.800 0.218 0.000 2.741 54 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.222 54 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.222 54 G C 0.540 175.514 174.900 0.122 0.000 1.364 54 G CA -0.046 45.149 45.100 0.159 0.000 0.866 54 G HN 0.871 nan 8.290 nan 0.000 0.555 55 I N -0.342 120.284 120.570 0.093 0.000 2.423 55 I HA 0.030 4.193 4.170 -0.011 0.000 0.254 55 I C 2.025 178.175 176.117 0.055 0.000 1.151 55 I CA 1.541 62.879 61.300 0.063 0.000 1.421 55 I CB -0.114 37.882 38.000 -0.006 0.000 1.079 55 I HN 0.377 nan 8.210 nan 0.000 0.431 56 L N 0.292 121.574 121.223 0.097 0.000 2.857 56 L HA 0.198 4.532 4.340 -0.011 0.000 0.249 56 L C 0.019 177.116 176.870 0.379 0.000 1.172 56 L CA -0.182 54.765 54.840 0.178 0.000 0.980 56 L CB 0.205 42.356 42.059 0.154 0.000 1.299 56 L HN 0.168 nan 8.230 nan 0.000 0.535 57 Q N 1.257 121.204 119.800 0.245 0.000 2.437 57 Q HA -0.189 4.144 4.340 -0.011 0.000 0.354 57 Q C -0.214 175.924 176.000 0.232 0.000 1.402 57 Q CA 1.028 56.962 55.803 0.218 0.000 1.020 57 Q CB -1.560 27.292 28.738 0.189 0.000 1.220 57 Q HN 0.495 nan 8.270 nan 0.000 0.368 58 I N 1.056 121.772 120.570 0.244 0.000 2.441 58 I HA 0.076 4.240 4.170 -0.011 0.000 0.287 58 I C 1.299 177.610 176.117 0.323 0.000 1.049 58 I CA -0.066 61.359 61.300 0.209 0.000 1.381 58 I CB 0.637 38.735 38.000 0.162 0.000 1.409 58 I HN 0.191 nan 8.210 nan 0.000 0.523 59 N N 3.638 122.566 118.700 0.381 0.000 2.529 59 N HA 0.013 4.746 4.740 -0.011 0.000 0.278 59 N C 0.903 176.635 175.510 0.370 0.000 1.146 59 N CA -0.080 53.196 53.050 0.377 0.000 0.980 59 N CB 1.248 39.953 38.487 0.362 0.000 1.124 59 N HN 0.705 nan 8.380 nan 0.000 0.458 60 S N 2.750 118.627 115.700 0.295 0.000 2.562 60 S HA -0.041 4.422 4.470 -0.011 0.000 0.221 60 S C 1.555 176.166 174.600 0.019 0.000 0.975 60 S CA 0.113 58.425 58.200 0.187 0.000 0.918 60 S CB 0.136 63.492 63.200 0.260 0.000 0.772 60 S HN 0.642 nan 8.310 nan 0.000 0.531 61 R N 0.127 120.600 120.500 -0.046 0.000 2.161 61 R HA 0.234 4.567 4.340 -0.011 0.000 0.213 61 R C 0.838 176.765 176.300 -0.621 0.000 1.055 61 R CA 0.920 56.814 56.100 -0.343 0.000 0.996 61 R CB -0.454 29.602 30.300 -0.407 0.000 0.901 61 R HN 0.606 nan 8.270 nan 0.000 0.456 62 W N -2.888 118.215 121.300 -0.328 0.000 3.283 62 W HA 0.278 4.931 4.660 -0.012 0.000 0.235 62 W C 1.142 177.234 176.519 -0.712 0.000 1.123 62 W CA -0.519 56.413 57.345 -0.687 0.000 1.534 62 W CB -0.154 28.570 29.460 -1.225 0.000 0.839 62 W HN -0.031 nan 8.180 nan 0.000 0.734 63 W N 0.016 121.437 121.300 0.200 0.000 2.699 63 W HA 0.242 4.896 4.660 -0.011 0.000 0.265 63 W C 0.852 177.400 176.519 0.048 0.000 1.210 63 W CA 0.269 57.678 57.345 0.107 0.000 1.414 63 W CB -0.318 29.190 29.460 0.080 0.000 1.043 63 W HN -0.313 nan 8.180 nan 0.000 0.599 64 c N -0.346 118.381 118.600 0.211 0.000 2.971 64 c HA 0.688 5.251 4.570 -0.011 0.000 0.310 64 c C -0.522 173.564 174.090 -0.006 0.000 1.285 64 c CA -1.361 55.013 56.329 0.075 0.000 1.593 64 c CB 0.915 43.438 42.510 0.021 0.000 2.076 64 c HN 0.212 nan 8.230 nan 0.000 0.472 65 N N 0.758 119.428 118.700 -0.051 0.000 2.425 65 N HA 0.444 5.178 4.740 -0.011 0.000 0.268 65 N C 0.170 175.613 175.510 -0.111 0.000 0.991 65 N CA -0.089 52.921 53.050 -0.065 0.000 0.931 65 N CB 1.016 39.473 38.487 -0.050 0.000 1.130 65 N HN 0.847 nan 8.380 nan 0.000 0.493 66 D N 2.357 122.704 120.400 -0.087 0.000 2.433 66 D HA 0.185 4.818 4.640 -0.011 0.000 0.211 66 D C 1.096 177.384 176.300 -0.020 0.000 1.114 66 D CA 0.253 54.203 54.000 -0.084 0.000 0.837 66 D CB -0.328 40.461 40.800 -0.020 0.000 0.984 66 D HN 0.718 nan 8.370 nan 0.000 0.505 67 G N 2.040 110.826 108.800 -0.024 0.000 2.184 67 G HA2 -0.382 3.572 3.960 -0.011 0.000 0.264 67 G HA3 -0.382 3.572 3.960 -0.011 0.000 0.264 67 G C 0.919 175.815 174.900 -0.006 0.000 0.975 67 G CA 0.551 45.641 45.100 -0.017 0.000 0.642 67 G HN 0.652 nan 8.290 nan 0.000 0.536 68 R N -0.935 119.569 120.500 0.006 0.000 2.569 68 R HA 0.350 4.683 4.340 -0.011 0.000 0.422 68 R C -0.375 175.925 176.300 -0.001 0.000 0.980 68 R CA 0.246 56.350 56.100 0.007 0.000 1.164 68 R CB 0.088 30.403 30.300 0.025 0.000 1.520 68 R HN 0.187 nan 8.270 nan 0.000 0.567 69 T N 4.330 118.875 114.554 -0.015 0.000 2.770 69 T HA 0.345 4.689 4.350 -0.011 0.000 0.297 69 T C -2.481 172.174 174.700 -0.076 0.000 0.997 69 T CA -1.478 60.600 62.100 -0.037 0.000 0.949 69 T CB 1.763 70.611 68.868 -0.034 0.000 0.941 69 T HN 0.103 nan 8.240 nan 0.000 0.457 70 P HA 0.198 nan 4.420 nan 0.000 0.267 70 P C 0.915 178.124 177.300 -0.151 0.000 1.205 70 P CA 0.336 63.379 63.100 -0.095 0.000 0.765 70 P CB 0.524 32.178 31.700 -0.076 0.000 0.828 71 G N 1.781 110.486 108.800 -0.159 0.000 2.143 71 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.248 71 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.248 71 G C 0.413 175.132 174.900 -0.303 0.000 0.991 71 G CA 0.269 45.234 45.100 -0.225 0.000 0.689 71 G HN 0.824 nan 8.290 nan 0.000 0.522 72 S N -0.495 115.063 115.700 -0.237 0.000 2.558 72 S HA 0.340 4.804 4.470 -0.011 0.000 0.293 72 S C 1.737 176.197 174.600 -0.234 0.000 1.292 72 S CA 0.548 58.604 58.200 -0.240 0.000 1.063 72 S CB 0.508 63.624 63.200 -0.139 0.000 0.831 72 S HN 0.387 nan 8.310 nan 0.000 0.499 73 R N 2.828 123.173 120.500 -0.258 0.000 2.221 73 R HA 0.184 4.518 4.340 -0.011 0.000 0.195 73 R C 0.546 176.792 176.300 -0.090 0.000 0.956 73 R CA 0.460 56.453 56.100 -0.179 0.000 1.064 73 R CB -1.196 28.991 30.300 -0.189 0.000 1.049 73 R HN 0.972 nan 8.270 nan 0.000 0.534 74 N N 1.406 120.065 118.700 -0.069 0.000 2.714 74 N HA -0.178 4.556 4.740 -0.011 0.000 0.253 74 N C 0.381 175.921 175.510 0.050 0.000 1.024 74 N CA -0.211 52.842 53.050 0.005 0.000 0.726 74 N CB -0.630 37.851 38.487 -0.009 0.000 0.908 74 N HN 0.162 nan 8.380 nan 0.000 0.542 75 L N -0.980 120.289 121.223 0.076 0.000 2.275 75 L HA -0.135 4.199 4.340 -0.011 0.000 0.215 75 L C 1.955 178.965 176.870 0.233 0.000 1.119 75 L CA 0.953 55.879 54.840 0.144 0.000 0.790 75 L CB -0.082 42.044 42.059 0.112 0.000 0.919 75 L HN 0.555 nan 8.230 nan 0.000 0.443 76 c N -0.179 118.581 118.600 0.267 0.000 2.697 76 c HA 0.136 4.699 4.570 -0.011 0.000 0.267 76 c C 0.965 175.117 174.090 0.102 0.000 1.278 76 c CA -0.753 55.690 56.329 0.190 0.000 1.708 76 c CB -1.524 41.099 42.510 0.188 0.000 1.860 76 c HN 0.561 nan 8.230 nan 0.000 0.589 77 N N 1.966 120.716 118.700 0.083 0.000 2.688 77 N HA -0.189 4.545 4.740 -0.011 0.000 0.258 77 N C -0.631 174.895 175.510 0.027 0.000 1.016 77 N CA 1.473 54.549 53.050 0.043 0.000 0.747 77 N CB -1.107 37.402 38.487 0.036 0.000 0.895 77 N HN 0.759 nan 8.380 nan 0.000 0.543 78 I N -4.085 116.499 120.570 0.022 0.000 2.918 78 I HA 0.618 4.782 4.170 -0.011 0.000 0.301 78 I C -2.810 173.292 176.117 -0.026 0.000 1.312 78 I CA -2.220 59.081 61.300 0.000 0.000 1.007 78 I CB 2.861 40.863 38.000 0.003 0.000 1.281 78 I HN -0.272 nan 8.210 nan 0.000 0.440 79 P HA 0.167 nan 4.420 nan 0.000 0.275 79 P C 0.422 177.636 177.300 -0.143 0.000 1.228 79 P CA -0.240 62.808 63.100 -0.086 0.000 0.786 79 P CB 1.458 33.117 31.700 -0.068 0.000 0.927 80 c N 1.383 119.817 118.600 -0.276 0.000 2.410 80 c HA -0.128 4.436 4.570 -0.011 0.000 0.281 80 c C 2.964 176.823 174.090 -0.385 0.000 1.318 80 c CA 1.761 57.786 56.329 -0.506 0.000 1.776 80 c CB -1.925 39.806 42.510 -1.298 0.000 1.942 80 c HN 0.715 nan 8.230 nan 0.000 0.508 81 S N 1.951 117.501 115.700 -0.250 0.000 2.419 81 S HA -0.132 4.332 4.470 -0.011 0.000 0.235 81 S C 1.882 176.462 174.600 -0.034 0.000 1.019 81 S CA 1.354 59.500 58.200 -0.089 0.000 0.982 81 S CB -0.496 62.675 63.200 -0.048 0.000 0.789 81 S HN 0.663 nan 8.310 nan 0.000 0.490 82 A N 1.533 124.325 122.820 -0.047 0.000 2.067 82 A HA 0.261 4.575 4.320 -0.011 0.000 0.219 82 A C 2.056 179.640 177.584 0.000 0.000 1.158 82 A CA 0.892 52.918 52.037 -0.018 0.000 0.661 82 A CB -0.662 18.324 19.000 -0.023 0.000 0.801 82 A HN 0.591 nan 8.150 nan 0.000 0.452 83 L N -0.888 120.338 121.223 0.006 0.000 2.591 83 L HA 0.140 4.473 4.340 -0.011 0.000 0.228 83 L C 1.211 178.134 176.870 0.089 0.000 1.133 83 L CA 0.116 54.985 54.840 0.048 0.000 0.880 83 L CB -0.091 42.019 42.059 0.084 0.000 1.033 83 L HN 0.330 nan 8.230 nan 0.000 0.450 84 L N -1.127 120.148 121.223 0.087 0.000 2.693 84 L HA 0.164 4.497 4.340 -0.011 0.000 0.235 84 L C 1.144 178.068 176.870 0.089 0.000 1.127 84 L CA -0.245 54.661 54.840 0.110 0.000 0.914 84 L CB 0.152 42.289 42.059 0.130 0.000 1.193 84 L HN 0.184 nan 8.230 nan 0.000 0.502 85 S N -0.597 115.144 115.700 0.068 0.000 2.579 85 S HA 0.016 4.479 4.470 -0.011 0.000 0.275 85 S C 1.439 176.096 174.600 0.095 0.000 1.345 85 S CA -0.045 58.193 58.200 0.063 0.000 1.031 85 S CB 1.261 64.486 63.200 0.043 0.000 0.892 85 S HN 0.328 nan 8.310 nan 0.000 0.529 86 S N -0.484 115.267 115.700 0.084 0.000 2.447 86 S HA -0.107 4.356 4.470 -0.011 0.000 0.233 86 S C 0.489 175.190 174.600 0.169 0.000 1.006 86 S CA 0.684 58.946 58.200 0.104 0.000 0.957 86 S CB -0.518 62.691 63.200 0.016 0.000 0.773 86 S HN 0.846 nan 8.310 nan 0.000 0.507 87 D N 1.979 122.448 120.400 0.115 0.000 2.316 87 D HA 0.151 4.785 4.640 -0.011 0.000 0.245 87 D C 1.089 177.427 176.300 0.064 0.000 1.171 87 D CA -0.408 53.659 54.000 0.112 0.000 0.856 87 D CB 0.883 41.724 40.800 0.068 0.000 1.090 87 D HN 0.501 nan 8.370 nan 0.000 0.476 88 I N 1.204 121.793 120.570 0.032 0.000 3.564 88 I HA -0.044 4.119 4.170 -0.011 0.000 0.294 88 I C 1.312 177.242 176.117 -0.312 0.000 1.289 88 I CA -0.164 61.052 61.300 -0.140 0.000 1.325 88 I CB -0.154 37.692 38.000 -0.257 0.000 1.039 88 I HN 0.096 nan 8.210 nan 0.000 0.474 89 T N 1.987 116.368 114.554 -0.289 0.000 2.624 89 T HA -0.250 4.093 4.350 -0.011 0.000 0.268 89 T C 2.156 176.716 174.700 -0.234 0.000 1.041 89 T CA 2.220 64.113 62.100 -0.345 0.000 1.159 89 T CB -0.333 68.500 68.868 -0.057 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.434 90 A N 1.072 123.815 122.820 -0.129 0.000 1.902 90 A HA -0.099 4.214 4.320 -0.011 0.000 0.217 90 A C 2.646 180.166 177.584 -0.106 0.000 1.181 90 A CA 2.036 54.019 52.037 -0.089 0.000 0.623 90 A CB -0.906 18.068 19.000 -0.043 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.595 115.034 115.700 -0.118 0.000 2.368 91 S HA -0.124 4.340 4.470 -0.011 0.000 0.225 91 S C 1.922 176.413 174.600 -0.182 0.000 1.030 91 S CA 1.408 59.545 58.200 -0.104 0.000 0.999 91 S CB -0.424 62.723 63.200 -0.088 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.954 122.686 119.914 -0.302 0.000 2.295 92 V HA -0.170 3.944 4.120 -0.011 0.000 0.246 92 V C 2.134 178.014 176.094 -0.357 0.000 1.049 92 V CA 1.595 63.650 62.300 -0.409 0.000 1.024 92 V CB -0.719 30.776 31.823 -0.546 0.000 0.648 92 V HN 0.438 nan 8.190 nan 0.000 0.447 93 N N -0.747 117.791 118.700 -0.270 0.000 2.223 93 N HA -0.171 4.563 4.740 -0.011 0.000 0.185 93 N C 1.813 177.227 175.510 -0.159 0.000 1.016 93 N CA 1.695 54.623 53.050 -0.204 0.000 0.863 93 N CB -0.697 37.713 38.487 -0.129 0.000 0.983 93 N HN 0.569 nan 8.380 nan 0.000 0.429 94 c N 0.859 119.381 118.600 -0.131 0.000 2.466 94 c HA 0.208 4.771 4.570 -0.011 0.000 0.278 94 c C 2.773 176.753 174.090 -0.183 0.000 1.288 94 c CA 0.836 57.099 56.329 -0.109 0.000 1.722 94 c CB -1.137 41.341 42.510 -0.053 0.000 2.017 94 c HN 0.456 nan 8.230 nan 0.000 0.488 95 A N 0.411 123.155 122.820 -0.127 0.000 1.940 95 A HA -0.191 4.123 4.320 -0.011 0.000 0.219 95 A C 2.187 179.766 177.584 -0.009 0.000 1.176 95 A CA 1.834 53.897 52.037 0.043 0.000 0.631 95 A CB -0.562 18.453 19.000 0.026 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.156 120.106 120.400 -0.230 0.000 2.097 96 K HA -0.129 4.185 4.320 -0.011 0.000 0.206 96 K C 2.013 178.640 176.600 0.045 0.000 1.049 96 K CA 1.615 57.760 56.287 -0.237 0.000 0.933 96 K CB -0.146 32.007 32.500 -0.579 0.000 0.717 96 K HN 0.473 nan 8.250 nan 0.000 0.442 97 K N 0.664 121.037 120.400 -0.046 0.000 2.057 97 K HA -0.061 4.253 4.320 -0.011 0.000 0.206 97 K C 2.098 178.634 176.600 -0.106 0.000 1.050 97 K CA 1.139 57.423 56.287 -0.006 0.000 0.935 97 K CB -0.122 32.391 32.500 0.022 0.000 0.715 97 K HN 0.091 nan 8.250 nan 0.000 0.439 98 I N 0.589 120.910 120.570 -0.415 0.000 2.226 98 I HA -0.231 3.933 4.170 -0.011 0.000 0.245 98 I C 2.284 178.284 176.117 -0.195 0.000 1.100 98 I CA 0.956 61.830 61.300 -0.709 0.000 1.374 98 I CB -0.164 37.159 38.000 -1.129 0.000 1.057 98 I HN -0.022 nan 8.210 nan 0.000 0.413 99 V N 0.055 120.008 119.914 0.065 0.000 3.306 99 V HA 0.020 4.134 4.120 -0.011 0.000 0.264 99 V C 1.058 177.258 176.094 0.178 0.000 1.149 99 V CA 0.549 62.954 62.300 0.175 0.000 1.143 99 V CB -0.168 31.884 31.823 0.380 0.000 0.767 99 V HN 0.247 nan 8.190 nan 0.000 0.476 100 S N 0.756 116.557 115.700 0.169 0.000 2.584 100 S HA 0.348 4.811 4.470 -0.011 0.000 0.273 100 S C -0.316 174.340 174.600 0.093 0.000 1.311 100 S CA -0.503 57.781 58.200 0.139 0.000 1.034 100 S CB 1.010 64.304 63.200 0.157 0.000 0.939 100 S HN 0.533 nan 8.310 nan 0.000 0.513 101 D N -0.468 119.974 120.400 0.069 0.000 2.654 101 D HA 0.771 5.404 4.640 -0.011 0.000 0.255 101 D C 0.471 176.796 176.300 0.041 0.000 1.101 101 D CA -0.171 53.860 54.000 0.053 0.000 1.116 101 D CB 2.087 42.914 40.800 0.045 0.000 1.348 101 D HN 0.712 nan 8.370 nan 0.000 0.609 102 G N 0.808 109.630 108.800 0.037 0.000 2.250 102 G HA2 -0.174 3.779 3.960 -0.011 0.000 0.196 102 G HA3 -0.174 3.779 3.960 -0.011 0.000 0.196 102 G C -0.333 174.585 174.900 0.030 0.000 1.308 102 G CA 0.086 45.200 45.100 0.024 0.000 1.207 102 G HN 0.513 nan 8.290 nan 0.000 0.505 103 N N 1.605 120.316 118.700 0.018 0.000 2.235 103 N HA 0.430 5.164 4.740 -0.011 0.000 0.209 103 N C 1.446 176.986 175.510 0.049 0.000 1.122 103 N CA 1.505 54.577 53.050 0.037 0.000 0.845 103 N CB 0.145 38.646 38.487 0.024 0.000 1.004 103 N HN 2.283 nan 8.380 nan 0.000 0.499 104 G N 1.996 110.822 108.800 0.043 0.000 2.611 104 G HA2 -0.390 3.564 3.960 -0.011 0.000 0.301 104 G HA3 -0.390 3.564 3.960 -0.011 0.000 0.301 104 G C 0.767 175.548 174.900 -0.199 0.000 1.233 104 G CA 0.700 45.809 45.100 0.015 0.000 0.993 104 G HN 0.313 nan 8.290 nan 0.000 0.553 105 M N 1.713 120.915 119.600 -0.664 0.000 2.686 105 M HA 0.025 4.498 4.480 -0.011 0.000 0.246 105 M C 1.980 178.104 176.300 -0.293 0.000 1.096 105 M CA 0.580 55.319 55.300 -0.935 0.000 1.076 105 M CB -0.383 30.650 32.600 -2.611 0.000 1.504 105 M HN 0.451 nan 8.290 nan 0.000 0.524 106 N N 0.960 119.665 118.700 0.009 0.000 2.520 106 N HA -0.062 4.671 4.740 -0.011 0.000 0.185 106 N C 1.607 177.188 175.510 0.118 0.000 1.068 106 N CA 0.965 54.169 53.050 0.256 0.000 0.911 106 N CB 0.009 38.623 38.487 0.213 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N 0.259 123.052 122.820 -0.045 0.000 2.070 107 A HA -0.108 4.205 4.320 -0.011 0.000 0.220 107 A C 0.689 178.106 177.584 -0.279 0.000 1.159 107 A CA 0.545 52.428 52.037 -0.257 0.000 0.656 107 A CB -0.209 18.438 19.000 -0.589 0.000 0.800 107 A HN 0.289 nan 8.150 nan 0.000 0.453 108 W N -0.157 121.133 121.300 -0.016 0.000 2.311 108 W HA 0.348 5.001 4.660 -0.011 0.000 0.317 108 W C 1.123 177.715 176.519 0.122 0.000 1.065 108 W CA -0.732 56.636 57.345 0.040 0.000 1.364 108 W CB 1.146 30.602 29.460 -0.007 0.000 1.233 108 W HN 0.045 nan 8.180 nan 0.000 0.409 109 V N 5.007 125.061 119.914 0.233 0.000 2.332 109 V HA -0.324 3.790 4.120 -0.011 0.000 0.248 109 V C 2.029 178.220 176.094 0.161 0.000 1.055 109 V CA 3.066 65.463 62.300 0.161 0.000 1.038 109 V CB -0.373 31.508 31.823 0.097 0.000 0.651 109 V HN 0.620 nan 8.190 nan 0.000 0.450 110 A N -1.374 121.564 122.820 0.198 0.000 1.930 110 A HA -0.248 4.066 4.320 -0.011 0.000 0.217 110 A C 1.924 179.603 177.584 0.158 0.000 1.175 110 A CA 1.816 53.941 52.037 0.146 0.000 0.627 110 A CB -1.022 18.088 19.000 0.183 0.000 0.815 110 A HN 0.867 nan 8.150 nan 0.000 0.443 111 W N 0.785 122.122 121.300 0.061 0.000 2.354 111 W HA -0.158 4.495 4.660 -0.012 0.000 0.315 111 W C 2.383 178.905 176.519 0.005 0.000 1.206 111 W CA 1.974 59.315 57.345 -0.007 0.000 1.290 111 W CB -0.204 29.210 29.460 -0.077 0.000 1.152 111 W HN 0.213 nan 8.180 nan 0.000 0.489 112 R N -0.148 120.416 120.500 0.107 0.000 2.083 112 R HA -0.192 4.142 4.340 -0.011 0.000 0.237 112 R C 1.753 177.923 176.300 -0.217 0.000 1.137 112 R CA 1.798 57.824 56.100 -0.125 0.000 0.951 112 R CB -0.852 29.497 30.300 0.082 0.000 0.851 112 R HN 0.241 nan 8.270 nan 0.000 0.434 113 N N 0.063 118.691 118.700 -0.120 0.000 2.416 113 N HA -0.038 4.696 4.740 -0.011 0.000 0.177 113 N C 1.015 176.405 175.510 -0.200 0.000 1.036 113 N CA 0.911 53.879 53.050 -0.138 0.000 0.901 113 N CB 0.244 38.676 38.487 -0.091 0.000 0.976 113 N HN 0.259 nan 8.380 nan 0.000 0.444 114 R N -1.796 118.564 120.500 -0.234 0.000 2.544 114 R HA 0.341 4.674 4.340 -0.011 0.000 0.303 114 R C 0.681 176.896 176.300 -0.141 0.000 0.939 114 R CA -0.008 55.919 56.100 -0.288 0.000 1.102 114 R CB 0.460 30.377 30.300 -0.639 0.000 1.440 114 R HN 0.111 nan 8.270 nan 0.000 0.532 115 c N 0.432 118.879 118.600 -0.255 0.000 2.426 115 c HA 0.187 4.750 4.570 -0.011 0.000 0.436 115 c C 0.960 174.755 174.090 -0.492 0.000 1.380 115 c CA -0.396 55.775 56.329 -0.264 0.000 2.446 115 c CB 0.158 42.499 42.510 -0.281 0.000 2.794 115 c HN 0.261 nan 8.230 nan 0.000 0.559 116 K N 1.385 121.174 120.400 -1.018 0.000 2.491 116 K HA 0.281 4.594 4.320 -0.011 0.000 0.279 116 K C 1.138 177.504 176.600 -0.390 0.000 1.026 116 K CA 1.290 56.992 56.287 -0.975 0.000 1.070 116 K CB -0.228 31.513 32.500 -1.265 0.000 0.887 116 K HN 0.685 nan 8.250 nan 0.000 0.481 117 G N 2.574 111.253 108.800 -0.203 0.000 2.162 117 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.260 117 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.260 117 G C 0.187 175.054 174.900 -0.055 0.000 0.976 117 G CA 0.810 45.854 45.100 -0.093 0.000 0.655 117 G HN 0.858 nan 8.290 nan 0.000 0.533 118 T N -2.523 112.005 114.554 -0.045 0.000 2.923 118 T HA 0.546 4.889 4.350 -0.011 0.000 0.281 118 T C -0.055 174.685 174.700 0.066 0.000 0.995 118 T CA 0.206 62.316 62.100 0.017 0.000 0.985 118 T CB 1.958 70.858 68.868 0.052 0.000 1.114 118 T HN 0.129 nan 8.240 nan 0.000 0.548 119 D N 0.999 121.445 120.400 0.075 0.000 2.455 119 D HA 0.134 4.768 4.640 -0.011 0.000 0.234 119 D C 1.469 177.859 176.300 0.150 0.000 1.224 119 D CA -0.296 53.751 54.000 0.077 0.000 0.999 119 D CB -0.208 40.609 40.800 0.029 0.000 1.072 119 D HN 0.521 nan 8.370 nan 0.000 0.514 120 V N 1.563 121.604 119.914 0.212 0.000 3.041 120 V HA -0.099 4.014 4.120 -0.011 0.000 0.260 120 V C 2.028 178.311 176.094 0.315 0.000 1.105 120 V CA 0.670 63.200 62.300 0.382 0.000 1.125 120 V CB -0.268 31.744 31.823 0.315 0.000 0.730 120 V HN 0.444 nan 8.190 nan 0.000 0.479 121 Q N 1.633 121.534 119.800 0.168 0.000 2.181 121 Q HA -0.199 4.134 4.340 -0.011 0.000 0.205 121 Q C 2.192 178.234 176.000 0.070 0.000 0.980 121 Q CA 2.323 58.197 55.803 0.117 0.000 0.862 121 Q CB -0.427 28.353 28.738 0.070 0.000 0.905 121 Q HN 0.738 nan 8.270 nan 0.000 0.429 122 A N -0.473 122.337 122.820 -0.017 0.000 2.024 122 A HA -0.180 4.133 4.320 -0.011 0.000 0.220 122 A C 1.647 179.079 177.584 -0.253 0.000 1.164 122 A CA 1.178 53.110 52.037 -0.176 0.000 0.643 122 A CB -1.174 17.642 19.000 -0.306 0.000 0.806 122 A HN 0.575 nan 8.150 nan 0.000 0.451 123 W N 0.053 121.388 121.300 0.058 0.000 2.525 123 W HA 0.056 4.708 4.660 -0.013 0.000 0.259 123 W C 1.580 178.133 176.519 0.056 0.000 1.253 123 W CA 0.896 58.280 57.345 0.066 0.000 1.262 123 W CB -0.115 29.391 29.460 0.077 0.000 1.122 123 W HN 0.501 nan 8.180 nan 0.000 0.607 124 I N -0.317 120.368 120.570 0.191 0.000 3.927 124 I HA 0.300 4.463 4.170 -0.011 0.000 0.332 124 I C 0.951 177.106 176.117 0.062 0.000 1.485 124 I CA -0.691 60.686 61.300 0.127 0.000 1.131 124 I CB -0.588 37.486 38.000 0.122 0.000 1.092 124 I HN -0.224 nan 8.210 nan 0.000 0.410 125 R N 1.588 122.104 120.500 0.026 0.000 2.538 125 R HA 0.306 4.640 4.340 -0.011 0.000 0.282 125 R C 0.919 177.222 176.300 0.005 0.000 1.009 125 R CA 0.766 56.865 56.100 -0.001 0.000 1.063 125 R CB 0.095 30.369 30.300 -0.042 0.000 0.945 125 R HN 0.440 nan 8.270 nan 0.000 0.414 126 G N 1.951 110.754 108.800 0.005 0.000 2.212 126 G HA2 -0.335 3.618 3.960 -0.011 0.000 0.266 126 G HA3 -0.335 3.618 3.960 -0.011 0.000 0.266 126 G C 0.084 174.991 174.900 0.012 0.000 0.978 126 G CA 0.230 45.334 45.100 0.006 0.000 0.632 126 G HN 0.755 nan 8.290 nan 0.000 0.537 127 c N 0.866 119.477 118.600 0.019 0.000 2.585 127 c HA 0.620 5.184 4.570 -0.011 0.000 0.406 127 c C 1.082 175.182 174.090 0.016 0.000 1.312 127 c CA -0.682 55.658 56.329 0.020 0.000 1.924 127 c CB 0.786 43.313 42.510 0.028 0.000 2.578 127 c HN 0.552 nan 8.230 nan 0.000 0.580 128 R N 3.166 123.673 120.500 0.011 0.000 2.429 128 R HA 0.587 4.921 4.340 -0.011 0.000 0.302 128 R C -0.828 175.477 176.300 0.008 0.000 1.268 128 R CA 0.383 56.488 56.100 0.008 0.000 1.090 128 R CB -0.703 29.599 30.300 0.005 0.000 1.102 128 R HN 0.746 nan 8.270 nan 0.000 0.522 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502