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 1ljg_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 2 V N 4.788 124.684 119.914 -0.029 0.000 2.347 2 V HA 0.445 4.564 4.120 -0.001 0.000 0.280 2 V C -0.396 175.702 176.094 0.007 0.000 1.021 2 V CA -0.561 61.784 62.300 0.075 0.000 0.847 2 V CB 0.546 32.415 31.823 0.077 0.000 0.990 2 V HN 0.548 nan 8.190 nan 0.000 0.444 3 F N 2.503 122.477 119.950 0.039 0.000 2.382 3 F HA 0.611 5.138 4.527 -0.001 0.000 0.331 3 F C 1.231 176.941 175.800 -0.150 0.000 1.121 3 F CA 0.278 58.231 58.000 -0.079 0.000 1.183 3 F CB 1.033 39.926 39.000 -0.178 0.000 1.207 3 F HN 0.550 nan 8.300 nan 0.000 0.555 4 G N 1.745 110.561 108.800 0.027 0.000 2.476 4 G HA2 0.235 4.195 3.960 -0.001 0.000 0.269 4 G HA3 0.235 4.195 3.960 -0.001 0.000 0.269 4 G C 0.730 175.493 174.900 -0.229 0.000 1.195 4 G CA -0.570 44.505 45.100 -0.041 0.000 0.843 4 G HN 0.785 nan 8.290 nan 0.000 0.545 5 R N 0.328 120.683 120.500 -0.242 0.000 2.097 5 R HA -0.160 4.180 4.340 -0.001 0.000 0.236 5 R C 2.314 178.510 176.300 -0.173 0.000 1.135 5 R CA 2.371 58.280 56.100 -0.319 0.000 0.934 5 R CB -0.659 29.686 30.300 0.074 0.000 0.846 5 R HN 0.541 nan 8.270 nan 0.000 0.431 6 c N 0.507 119.076 118.600 -0.052 0.000 2.446 6 c HA -0.003 4.567 4.570 -0.001 0.000 0.279 6 c C 2.495 176.576 174.090 -0.016 0.000 1.366 6 c CA 0.551 56.871 56.329 -0.016 0.000 1.763 6 c CB -0.764 41.751 42.510 0.009 0.000 1.929 6 c HN 0.649 nan 8.230 nan 0.000 0.509 7 E N 0.598 120.796 120.200 -0.003 0.000 2.077 7 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 7 E C 2.164 178.816 176.600 0.085 0.000 0.989 7 E CA 0.845 57.291 56.400 0.076 0.000 0.800 7 E CB -0.163 29.615 29.700 0.131 0.000 0.746 7 E HN 0.619 nan 8.360 nan 0.000 0.452 8 L N 0.267 121.456 121.223 -0.057 0.000 2.056 8 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 8 L C 2.504 179.241 176.870 -0.222 0.000 1.078 8 L CA 1.258 55.891 54.840 -0.346 0.000 0.749 8 L CB -0.455 41.258 42.059 -0.577 0.000 0.901 8 L HN 0.213 nan 8.230 nan 0.000 0.433 9 A N -0.062 122.681 122.820 -0.128 0.000 1.883 9 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 9 A C 2.429 179.996 177.584 -0.029 0.000 1.186 9 A CA 1.832 53.842 52.037 -0.045 0.000 0.624 9 A CB -0.789 18.218 19.000 0.011 0.000 0.822 9 A HN 0.542 nan 8.150 nan 0.000 0.444 10 A N -0.297 122.514 122.820 -0.015 0.000 1.902 10 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 10 A C 2.497 180.083 177.584 0.003 0.000 1.181 10 A CA 2.101 54.140 52.037 0.002 0.000 0.623 10 A CB -0.966 18.044 19.000 0.017 0.000 0.818 10 A HN 1.063 nan 8.150 nan 0.000 0.443 11 A N -0.579 122.240 122.820 -0.001 0.000 1.898 11 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 11 A C 2.244 179.852 177.584 0.041 0.000 1.181 11 A CA 1.725 53.782 52.037 0.033 0.000 0.620 11 A CB -0.513 18.477 19.000 -0.017 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -1.018 118.533 119.600 -0.082 0.000 2.229 12 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 12 M C 2.213 178.466 176.300 -0.079 0.000 1.063 12 M CA 1.801 57.024 55.300 -0.129 0.000 1.114 12 M CB -0.241 32.248 32.600 -0.185 0.000 1.387 12 M HN 0.460 nan 8.290 nan 0.000 0.420 13 K N 0.573 120.950 120.400 -0.038 0.000 2.097 13 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 13 K C 1.989 178.567 176.600 -0.037 0.000 1.050 13 K CA 1.143 57.415 56.287 -0.025 0.000 0.938 13 K CB 0.094 32.592 32.500 -0.003 0.000 0.718 13 K HN 0.208 nan 8.250 nan 0.000 0.442 14 R N -0.633 119.845 120.500 -0.038 0.000 2.152 14 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 14 R C 1.015 177.185 176.300 -0.216 0.000 1.117 14 R CA 1.263 57.296 56.100 -0.112 0.000 0.981 14 R CB -0.204 30.020 30.300 -0.126 0.000 0.870 14 R HN 0.379 nan 8.270 nan 0.000 0.451 15 H N -1.014 117.981 119.070 -0.125 0.000 2.538 15 H HA 0.187 4.743 4.556 -0.001 0.000 0.286 15 H C 0.770 175.984 175.328 -0.191 0.000 1.035 15 H CA 0.490 56.444 56.048 -0.158 0.000 1.169 15 H CB 0.580 30.222 29.762 -0.200 0.000 1.417 15 H HN 0.377 nan 8.280 nan 0.000 0.567 16 G N 0.868 109.623 108.800 -0.075 0.000 2.273 16 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.280 16 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.280 16 G C 0.843 175.673 174.900 -0.117 0.000 1.047 16 G CA 0.482 45.541 45.100 -0.068 0.000 0.869 16 G HN 0.386 nan 8.290 nan 0.000 0.502 17 L N 0.220 121.315 121.223 -0.213 0.000 2.375 17 L HA 0.330 4.669 4.340 -0.001 0.000 0.215 17 L C 1.298 178.116 176.870 -0.087 0.000 1.108 17 L CA 0.716 55.311 54.840 -0.409 0.000 0.830 17 L CB 0.064 41.617 42.059 -0.844 0.000 0.959 17 L HN 0.316 nan 8.230 nan 0.000 0.457 18 D N 0.146 120.565 120.400 0.031 0.000 2.389 18 D HA -0.002 4.638 4.640 -0.001 0.000 0.263 18 D C 0.581 177.000 176.300 0.199 0.000 1.255 18 D CA 0.562 54.656 54.000 0.157 0.000 0.914 18 D CB 0.043 40.904 40.800 0.101 0.000 1.116 18 D HN 0.198 nan 8.370 nan 0.000 0.502 19 N N 1.716 120.587 118.700 0.286 0.000 2.878 19 N HA -0.288 4.451 4.740 -0.001 0.000 0.247 19 N C -0.928 174.723 175.510 0.236 0.000 1.021 19 N CA 0.425 53.609 53.050 0.223 0.000 0.873 19 N CB -1.914 36.646 38.487 0.121 0.000 1.128 19 N HN 0.512 nan 8.380 nan 0.000 0.571 20 Y N 2.232 122.667 120.300 0.226 0.000 2.650 20 Y HA 0.088 4.638 4.550 -0.000 0.000 0.331 20 Y C 1.090 177.162 175.900 0.286 0.000 1.165 20 Y CA 0.474 58.685 58.100 0.185 0.000 1.473 20 Y CB 0.258 38.775 38.460 0.095 0.000 1.224 20 Y HN 0.113 nan 8.280 nan 0.000 0.533 21 R N 3.969 124.266 120.500 -0.337 0.000 3.641 21 R HA -0.237 4.103 4.340 -0.001 0.000 0.286 21 R C 1.031 177.296 176.300 -0.058 0.000 1.153 21 R CA 0.866 56.866 56.100 -0.168 0.000 0.775 21 R CB -2.134 28.141 30.300 -0.042 0.000 1.215 21 R HN 1.354 nan 8.270 nan 0.000 0.474 22 G N -1.382 107.376 108.800 -0.069 0.000 2.179 22 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.260 22 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.260 22 G C -0.188 174.575 174.900 -0.228 0.000 0.977 22 G CA 0.501 45.500 45.100 -0.168 0.000 0.641 22 G HN 0.387 nan 8.290 nan 0.000 0.533 23 Y N 2.541 122.897 120.300 0.094 0.000 2.404 23 Y HA 0.521 5.071 4.550 -0.000 0.000 0.344 23 Y C 1.269 177.273 175.900 0.173 0.000 0.970 23 Y CA -0.300 57.828 58.100 0.047 0.000 1.180 23 Y CB 1.092 39.453 38.460 -0.164 0.000 1.138 23 Y HN 0.375 nan 8.280 nan 0.000 0.510 24 S N 2.565 118.402 115.700 0.228 0.000 2.576 24 S HA -0.024 4.446 4.470 -0.001 0.000 0.272 24 S C 1.184 175.970 174.600 0.310 0.000 1.352 24 S CA -0.768 57.570 58.200 0.230 0.000 1.021 24 S CB 0.755 64.052 63.200 0.162 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 2.861 124.267 121.223 0.305 0.000 2.081 25 L HA 0.041 4.381 4.340 -0.001 0.000 0.212 25 L C 2.380 179.423 176.870 0.288 0.000 1.080 25 L CA 2.434 57.476 54.840 0.336 0.000 0.754 25 L CB -1.607 40.572 42.059 0.200 0.000 0.893 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -0.793 108.151 108.800 0.240 0.000 2.442 26 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.219 26 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.219 26 G C 1.506 176.533 174.900 0.212 0.000 1.141 26 G CA 0.840 46.101 45.100 0.268 0.000 0.763 26 G HN 0.491 nan 8.290 nan 0.000 0.554 27 N N 0.233 119.014 118.700 0.136 0.000 2.120 27 N HA -0.111 4.628 4.740 -0.001 0.000 0.188 27 N C 1.982 177.353 175.510 -0.233 0.000 1.024 27 N CA 1.233 54.297 53.050 0.022 0.000 0.852 27 N CB -0.303 38.111 38.487 -0.122 0.000 1.003 27 N HN 0.605 nan 8.380 nan 0.000 0.424 28 W N 1.064 122.311 121.300 -0.088 0.000 2.381 28 W HA -0.018 4.642 4.660 -0.001 0.000 0.301 28 W C 2.364 178.768 176.519 -0.191 0.000 1.205 28 W CA 0.044 57.246 57.345 -0.237 0.000 1.285 28 W CB -0.756 28.571 29.460 -0.222 0.000 1.133 28 W HN -0.198 nan 8.180 nan 0.000 0.521 29 V N -0.360 119.620 119.914 0.111 0.000 2.358 29 V HA -0.331 3.789 4.120 -0.001 0.000 0.246 29 V C 2.195 178.199 176.094 -0.150 0.000 1.047 29 V CA 1.760 64.105 62.300 0.075 0.000 1.035 29 V CB -1.166 30.759 31.823 0.169 0.000 0.658 29 V HN 0.428 nan 8.190 nan 0.000 0.452 30 c N 0.344 118.721 118.600 -0.372 0.000 2.429 30 c HA -0.118 4.451 4.570 -0.001 0.000 0.277 30 c C 3.084 176.940 174.090 -0.390 0.000 1.262 30 c CA 0.898 56.728 56.329 -0.832 0.000 1.733 30 c CB -1.217 40.951 42.510 -0.569 0.000 2.010 30 c HN 0.588 nan 8.230 nan 0.000 0.483 31 A N 0.388 123.115 122.820 -0.155 0.000 1.877 31 A HA 0.063 4.383 4.320 -0.001 0.000 0.216 31 A C 2.490 179.960 177.584 -0.191 0.000 1.186 31 A CA 2.349 54.315 52.037 -0.119 0.000 0.620 31 A CB -1.235 17.534 19.000 -0.384 0.000 0.822 31 A HN 0.851 nan 8.150 nan 0.000 0.443 32 A N -0.103 122.604 122.820 -0.190 0.000 1.902 32 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 32 A C 2.057 179.425 177.584 -0.360 0.000 1.181 32 A CA 2.450 54.414 52.037 -0.122 0.000 0.623 32 A CB -0.437 18.616 19.000 0.089 0.000 0.818 32 A HN 0.496 nan 8.150 nan 0.000 0.443 33 K N -0.484 119.473 120.400 -0.738 0.000 2.009 33 K HA -0.132 4.187 4.320 -0.001 0.000 0.210 33 K C 1.254 177.242 176.600 -1.020 0.000 1.049 33 K CA 2.055 57.471 56.287 -1.452 0.000 0.929 33 K CB -0.650 30.783 32.500 -1.779 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.440 34 F N 0.870 120.583 119.950 -0.394 0.000 2.664 34 F HA 0.166 4.693 4.527 -0.001 0.000 0.296 34 F C 2.064 177.788 175.800 -0.127 0.000 1.125 34 F CA 0.424 58.290 58.000 -0.223 0.000 1.444 34 F CB 0.023 38.917 39.000 -0.176 0.000 1.114 34 F HN 0.064 nan 8.300 nan 0.000 0.576 35 E N -0.209 119.999 120.200 0.013 0.000 2.086 35 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 35 E C 1.891 178.501 176.600 0.017 0.000 0.975 35 E CA 1.567 58.004 56.400 0.060 0.000 0.813 35 E CB -0.183 29.572 29.700 0.092 0.000 0.768 35 E HN 0.394 nan 8.360 nan 0.000 0.457 36 S N -0.878 114.789 115.700 -0.055 0.000 2.817 36 S HA 0.094 4.564 4.470 -0.001 0.000 0.262 36 S C 0.384 174.929 174.600 -0.091 0.000 1.051 36 S CA 0.149 58.329 58.200 -0.034 0.000 1.185 36 S CB 0.184 63.398 63.200 0.023 0.000 1.152 36 S HN 0.064 nan 8.310 nan 0.000 0.653 37 N N 1.237 119.778 118.700 -0.264 0.000 2.740 37 N HA -0.217 4.523 4.740 -0.001 0.000 0.248 37 N C -0.464 174.922 175.510 -0.206 0.000 1.062 37 N CA 0.864 53.687 53.050 -0.377 0.000 0.704 37 N CB -2.432 35.954 38.487 -0.169 0.000 0.968 37 N HN 0.576 nan 8.380 nan 0.000 0.547 38 F N -3.716 116.212 119.950 -0.038 0.000 3.034 38 F HA -0.283 4.243 4.527 -0.001 0.000 0.286 38 F C 0.785 176.652 175.800 0.112 0.000 0.804 38 F CA 0.848 58.867 58.000 0.032 0.000 1.161 38 F CB -2.136 36.907 39.000 0.072 0.000 1.317 38 F HN 0.478 nan 8.300 nan 0.000 0.453 39 N N 0.663 119.489 118.700 0.210 0.000 2.437 39 N HA 0.335 5.074 4.740 -0.001 0.000 0.259 39 N C 1.069 176.674 175.510 0.159 0.000 0.983 39 N CA 0.426 53.579 53.050 0.171 0.000 0.937 39 N CB 1.216 39.763 38.487 0.100 0.000 1.122 39 N HN 0.167 nan 8.380 nan 0.000 0.499 40 T N 0.567 115.234 114.554 0.189 0.000 3.007 40 T HA -0.086 4.264 4.350 -0.001 0.000 0.270 40 T C 0.804 175.578 174.700 0.124 0.000 1.107 40 T CA 1.095 63.293 62.100 0.164 0.000 1.118 40 T CB -0.087 68.900 68.868 0.200 0.000 0.889 40 T HN 0.587 nan 8.240 nan 0.000 0.506 41 Q N 0.655 120.517 119.800 0.104 0.000 2.247 41 Q HA 0.473 4.813 4.340 -0.001 0.000 0.204 41 Q C 0.668 176.712 176.000 0.074 0.000 0.872 41 Q CA -0.250 55.607 55.803 0.089 0.000 0.951 41 Q CB 0.453 29.233 28.738 0.070 0.000 1.099 41 Q HN 0.677 nan 8.270 nan 0.000 0.501 42 A N 1.995 124.858 122.820 0.071 0.000 2.511 42 A HA 0.301 4.620 4.320 -0.001 0.000 0.242 42 A C 0.488 178.081 177.584 0.016 0.000 1.069 42 A CA 0.407 52.469 52.037 0.042 0.000 0.763 42 A CB 0.139 19.165 19.000 0.043 0.000 1.001 42 A HN 0.240 nan 8.150 nan 0.000 0.498 43 T N 0.014 114.547 114.554 -0.035 0.000 2.900 43 T HA 0.626 4.976 4.350 -0.001 0.000 0.303 43 T C -1.046 173.578 174.700 -0.126 0.000 1.142 43 T CA -0.943 61.072 62.100 -0.141 0.000 1.007 43 T CB 1.742 70.495 68.868 -0.192 0.000 1.156 43 T HN 0.686 nan 8.240 nan 0.000 0.490 44 N N 1.387 119.981 118.700 -0.177 0.000 2.549 44 N HA 0.188 4.928 4.740 -0.001 0.000 0.290 44 N C -1.176 174.263 175.510 -0.120 0.000 1.122 44 N CA -0.486 52.501 53.050 -0.105 0.000 0.885 44 N CB 2.044 40.502 38.487 -0.047 0.000 1.455 44 N HN 0.599 nan 8.380 nan 0.000 0.521 45 R N 3.153 123.596 120.500 -0.095 0.000 2.347 45 R HA 0.265 4.604 4.340 -0.001 0.000 0.304 45 R C -0.609 175.669 176.300 -0.037 0.000 1.072 45 R CA -0.063 55.994 56.100 -0.072 0.000 0.980 45 R CB 0.051 30.319 30.300 -0.054 0.000 0.986 45 R HN 0.609 nan 8.270 nan 0.000 0.448 46 N N 1.125 119.810 118.700 -0.024 0.000 2.482 46 N HA 0.067 4.807 4.740 -0.001 0.000 0.279 46 N C 0.777 176.283 175.510 -0.007 0.000 1.182 46 N CA -0.065 52.980 53.050 -0.008 0.000 0.969 46 N CB 1.413 39.903 38.487 0.005 0.000 1.201 46 N HN 0.538 nan 8.380 nan 0.000 0.523 47 T N -3.098 111.455 114.554 -0.002 0.000 3.163 47 T HA -0.094 4.256 4.350 -0.001 0.000 0.260 47 T C 0.606 175.303 174.700 -0.005 0.000 1.156 47 T CA 0.514 62.612 62.100 -0.003 0.000 1.072 47 T CB -0.219 68.649 68.868 -0.001 0.000 0.937 47 T HN 0.568 nan 8.240 nan 0.000 0.528 48 D N 0.160 120.556 120.400 -0.006 0.000 2.402 48 D HA 0.247 4.886 4.640 -0.001 0.000 0.216 48 D C 1.521 177.807 176.300 -0.024 0.000 1.128 48 D CA 0.223 54.215 54.000 -0.014 0.000 0.833 48 D CB -0.444 40.349 40.800 -0.011 0.000 0.971 48 D HN 0.482 nan 8.370 nan 0.000 0.503 49 G N 0.433 109.223 108.800 -0.017 0.000 2.176 49 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 49 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 49 G C 0.356 175.250 174.900 -0.011 0.000 0.979 49 G CA 0.420 45.509 45.100 -0.018 0.000 0.641 49 G HN 0.835 nan 8.290 nan 0.000 0.530 50 S N -0.653 115.043 115.700 -0.008 0.000 2.690 50 S HA 0.862 5.332 4.470 -0.001 0.000 0.291 50 S C -0.167 174.444 174.600 0.019 0.000 1.138 50 S CA 0.575 58.785 58.200 0.016 0.000 1.013 50 S CB 2.605 65.812 63.200 0.012 0.000 1.053 50 S HN 1.776 nan 8.310 nan 0.000 0.539 51 T N -0.446 114.136 114.554 0.047 0.000 2.916 51 T HA 0.464 4.814 4.350 -0.001 0.000 0.305 51 T C -1.964 172.682 174.700 -0.089 0.000 1.119 51 T CA -0.841 61.202 62.100 -0.095 0.000 1.008 51 T CB 1.511 70.209 68.868 -0.283 0.000 1.129 51 T HN 0.595 nan 8.240 nan 0.000 0.480 52 D N 2.503 122.817 120.400 -0.145 0.000 2.210 52 D HA 0.379 5.019 4.640 -0.001 0.000 0.249 52 D C -0.881 175.334 176.300 -0.141 0.000 1.078 52 D CA 0.154 54.153 54.000 -0.003 0.000 0.875 52 D CB 0.939 41.764 40.800 0.042 0.000 1.175 52 D HN 0.528 nan 8.370 nan 0.000 0.440 53 Y N 0.160 120.515 120.300 0.092 0.000 2.446 53 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 53 Y C 1.167 177.117 175.900 0.083 0.000 0.984 53 Y CA -0.422 57.726 58.100 0.079 0.000 1.058 53 Y CB 2.073 40.576 38.460 0.072 0.000 1.220 53 Y HN 0.663 nan 8.280 nan 0.000 0.455 54 G N 1.799 110.732 108.800 0.222 0.000 2.741 54 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.222 54 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.222 54 G C 0.678 175.649 174.900 0.119 0.000 1.364 54 G CA -0.078 45.116 45.100 0.157 0.000 0.866 54 G HN 0.865 nan 8.290 nan 0.000 0.555 55 I N -0.275 120.352 120.570 0.093 0.000 2.399 55 I HA -0.072 4.098 4.170 -0.001 0.000 0.254 55 I C 2.004 178.150 176.117 0.049 0.000 1.146 55 I CA 1.571 62.911 61.300 0.067 0.000 1.412 55 I CB -0.123 37.891 38.000 0.024 0.000 1.076 55 I HN 0.372 nan 8.210 nan 0.000 0.432 56 L N 0.134 121.409 121.223 0.086 0.000 2.857 56 L HA 0.168 4.508 4.340 -0.001 0.000 0.249 56 L C 0.100 177.175 176.870 0.341 0.000 1.172 56 L CA -0.166 54.762 54.840 0.146 0.000 0.980 56 L CB 0.221 42.356 42.059 0.127 0.000 1.299 56 L HN 0.173 nan 8.230 nan 0.000 0.535 57 Q N 1.307 121.245 119.800 0.230 0.000 2.431 57 Q HA -0.187 4.152 4.340 -0.001 0.000 0.344 57 Q C -0.178 175.964 176.000 0.237 0.000 1.384 57 Q CA 1.019 56.952 55.803 0.216 0.000 0.984 57 Q CB -1.580 27.270 28.738 0.186 0.000 1.204 57 Q HN 0.511 nan 8.270 nan 0.000 0.392 58 I N 1.034 121.754 120.570 0.250 0.000 2.441 58 I HA 0.077 4.247 4.170 -0.001 0.000 0.287 58 I C 1.267 177.567 176.117 0.305 0.000 1.049 58 I CA -0.078 61.345 61.300 0.205 0.000 1.381 58 I CB 0.617 38.717 38.000 0.166 0.000 1.409 58 I HN 0.160 nan 8.210 nan 0.000 0.523 59 N N 3.842 122.747 118.700 0.341 0.000 2.514 59 N HA 0.010 4.750 4.740 -0.001 0.000 0.277 59 N C 0.993 176.727 175.510 0.375 0.000 1.126 59 N CA -0.071 53.191 53.050 0.354 0.000 0.978 59 N CB 1.325 39.991 38.487 0.298 0.000 1.106 59 N HN 0.712 nan 8.380 nan 0.000 0.461 60 S N 3.081 118.951 115.700 0.284 0.000 2.515 60 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 60 S C 1.673 176.269 174.600 -0.006 0.000 0.987 60 S CA 0.234 58.536 58.200 0.171 0.000 0.936 60 S CB 0.051 63.387 63.200 0.228 0.000 0.766 60 S HN 0.630 nan 8.310 nan 0.000 0.528 61 R N 0.389 120.845 120.500 -0.074 0.000 2.148 61 R HA 0.064 4.404 4.340 -0.001 0.000 0.227 61 R C 0.930 176.809 176.300 -0.701 0.000 1.103 61 R CA 1.500 57.367 56.100 -0.388 0.000 0.983 61 R CB -0.554 29.490 30.300 -0.426 0.000 0.874 61 R HN 0.675 nan 8.270 nan 0.000 0.451 62 W N -3.354 117.746 121.300 -0.334 0.000 3.231 62 W HA 0.241 4.901 4.660 -0.000 0.000 0.234 62 W C 1.108 177.181 176.519 -0.744 0.000 1.099 62 W CA -0.621 56.306 57.345 -0.697 0.000 1.467 62 W CB -0.206 28.523 29.460 -1.217 0.000 0.800 62 W HN -0.023 nan 8.180 nan 0.000 0.739 63 W N 0.384 121.804 121.300 0.200 0.000 2.872 63 W HA 0.269 4.929 4.660 -0.000 0.000 0.266 63 W C 0.828 177.376 176.519 0.049 0.000 1.276 63 W CA 0.086 57.499 57.345 0.113 0.000 1.471 63 W CB -0.314 29.200 29.460 0.091 0.000 1.071 63 W HN -0.287 nan 8.180 nan 0.000 0.619 64 c N -0.761 117.944 118.600 0.174 0.000 3.241 64 c HA 0.637 5.207 4.570 -0.001 0.000 0.312 64 c C -0.702 173.377 174.090 -0.018 0.000 1.350 64 c CA -1.374 54.989 56.329 0.056 0.000 1.415 64 c CB 1.107 43.617 42.510 0.001 0.000 1.770 64 c HN 0.143 nan 8.230 nan 0.000 0.466 65 N N 0.923 119.593 118.700 -0.051 0.000 2.424 65 N HA 0.473 5.213 4.740 -0.001 0.000 0.271 65 N C -0.214 175.243 175.510 -0.089 0.000 0.985 65 N CA -0.133 52.880 53.050 -0.060 0.000 0.921 65 N CB 1.027 39.488 38.487 -0.044 0.000 1.149 65 N HN 0.863 nan 8.380 nan 0.000 0.492 66 D N 2.007 122.365 120.400 -0.071 0.000 2.501 66 D HA 0.202 4.842 4.640 -0.001 0.000 0.224 66 D C 1.053 177.345 176.300 -0.013 0.000 1.202 66 D CA -0.119 53.847 54.000 -0.056 0.000 0.829 66 D CB -0.458 40.339 40.800 -0.005 0.000 1.023 66 D HN 0.656 nan 8.370 nan 0.000 0.499 67 G N 2.088 110.873 108.800 -0.025 0.000 2.200 67 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.267 67 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.267 67 G C 0.927 175.820 174.900 -0.012 0.000 0.993 67 G CA 0.932 46.021 45.100 -0.019 0.000 0.701 67 G HN 0.683 nan 8.290 nan 0.000 0.524 68 R N -1.704 118.793 120.500 -0.005 0.000 2.519 68 R HA 0.292 4.631 4.340 -0.001 0.000 0.375 68 R C -0.188 176.104 176.300 -0.013 0.000 0.926 68 R CA 0.270 56.369 56.100 -0.003 0.000 1.166 68 R CB 0.119 30.429 30.300 0.017 0.000 1.626 68 R HN 0.186 nan 8.270 nan 0.000 0.529 69 T N 3.354 117.891 114.554 -0.028 0.000 2.795 69 T HA 0.400 4.750 4.350 -0.001 0.000 0.282 69 T C -2.564 172.075 174.700 -0.102 0.000 0.980 69 T CA -1.567 60.500 62.100 -0.055 0.000 1.012 69 T CB 1.909 70.746 68.868 -0.051 0.000 0.936 69 T HN -0.031 nan 8.240 nan 0.000 0.457 70 P HA 0.183 nan 4.420 nan 0.000 0.266 70 P C 0.924 178.096 177.300 -0.213 0.000 1.193 70 P CA 0.636 63.654 63.100 -0.136 0.000 0.770 70 P CB 0.212 31.840 31.700 -0.121 0.000 0.836 71 G N 2.108 110.790 108.800 -0.196 0.000 2.323 71 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.292 71 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.292 71 G C 0.274 175.006 174.900 -0.279 0.000 1.040 71 G CA 0.281 45.229 45.100 -0.253 0.000 0.942 71 G HN 0.547 nan 8.290 nan 0.000 0.506 72 S N 0.157 115.744 115.700 -0.188 0.000 3.001 72 S HA -0.059 4.411 4.470 -0.001 0.000 0.246 72 S C 1.119 175.628 174.600 -0.152 0.000 0.618 72 S CA 0.748 58.856 58.200 -0.153 0.000 2.085 72 S CB -0.141 63.001 63.200 -0.096 0.000 1.113 72 S HN 0.657 nan 8.310 nan 0.000 0.603 73 R N 1.837 122.207 120.500 -0.217 0.000 2.486 73 R HA 0.364 4.704 4.340 -0.001 0.000 0.286 73 R C 0.113 176.355 176.300 -0.097 0.000 0.999 73 R CA -0.596 55.417 56.100 -0.145 0.000 0.993 73 R CB 0.708 30.917 30.300 -0.151 0.000 1.084 73 R HN 0.297 nan 8.270 nan 0.000 0.487 74 N N 3.167 121.845 118.700 -0.035 0.000 2.711 74 N HA 0.110 4.850 4.740 -0.001 0.000 0.263 74 N C 0.462 176.001 175.510 0.048 0.000 1.667 74 N CA -0.072 52.982 53.050 0.006 0.000 0.785 74 N CB 0.345 38.831 38.487 -0.001 0.000 1.231 74 N HN 0.585 nan 8.380 nan 0.000 0.503 75 L N -0.595 120.661 121.223 0.056 0.000 2.187 75 L HA -0.112 4.228 4.340 -0.001 0.000 0.213 75 L C 1.335 178.329 176.870 0.207 0.000 1.100 75 L CA 0.949 55.856 54.840 0.111 0.000 0.765 75 L CB -0.154 41.925 42.059 0.033 0.000 0.904 75 L HN 0.475 nan 8.230 nan 0.000 0.437 76 c N -0.520 118.227 118.600 0.245 0.000 2.697 76 c HA 0.135 4.704 4.570 -0.001 0.000 0.267 76 c C 1.327 175.479 174.090 0.103 0.000 1.278 76 c CA -0.422 56.023 56.329 0.193 0.000 1.708 76 c CB -1.591 41.046 42.510 0.211 0.000 1.860 76 c HN 0.740 nan 8.230 nan 0.000 0.589 77 N N 1.222 119.972 118.700 0.082 0.000 2.714 77 N HA -0.204 4.536 4.740 -0.001 0.000 0.253 77 N C -0.561 174.967 175.510 0.030 0.000 1.024 77 N CA 1.184 54.261 53.050 0.045 0.000 0.726 77 N CB -1.385 37.126 38.487 0.040 0.000 0.908 77 N HN 0.767 nan 8.380 nan 0.000 0.542 78 I N -4.017 116.568 120.570 0.024 0.000 2.918 78 I HA 0.696 4.865 4.170 -0.001 0.000 0.301 78 I C -2.786 173.317 176.117 -0.023 0.000 1.312 78 I CA -2.183 59.118 61.300 0.003 0.000 1.007 78 I CB 2.649 40.652 38.000 0.006 0.000 1.281 78 I HN -0.202 nan 8.210 nan 0.000 0.440 79 P HA 0.188 nan 4.420 nan 0.000 0.278 79 P C 0.448 177.665 177.300 -0.139 0.000 1.238 79 P CA -0.213 62.839 63.100 -0.079 0.000 0.794 79 P CB 1.540 33.203 31.700 -0.061 0.000 0.955 80 c N 1.460 119.904 118.600 -0.260 0.000 2.409 80 c HA -0.118 4.452 4.570 -0.001 0.000 0.284 80 c C 2.932 176.769 174.090 -0.422 0.000 1.354 80 c CA 1.712 57.736 56.329 -0.508 0.000 1.787 80 c CB -1.941 39.871 42.510 -1.163 0.000 1.900 80 c HN 0.714 nan 8.230 nan 0.000 0.520 81 S N 1.815 117.369 115.700 -0.243 0.000 2.419 81 S HA -0.093 4.377 4.470 -0.001 0.000 0.233 81 S C 1.892 176.467 174.600 -0.042 0.000 1.016 81 S CA 1.281 59.425 58.200 -0.094 0.000 0.974 81 S CB -0.452 62.722 63.200 -0.042 0.000 0.786 81 S HN 0.643 nan 8.310 nan 0.000 0.492 82 A N 1.573 124.361 122.820 -0.055 0.000 2.067 82 A HA 0.259 4.579 4.320 -0.001 0.000 0.219 82 A C 2.093 179.672 177.584 -0.007 0.000 1.158 82 A CA 0.907 52.930 52.037 -0.023 0.000 0.661 82 A CB -0.678 18.308 19.000 -0.025 0.000 0.801 82 A HN 0.592 nan 8.150 nan 0.000 0.452 83 L N -1.056 120.161 121.223 -0.009 0.000 2.599 83 L HA 0.045 4.385 4.340 -0.001 0.000 0.230 83 L C 1.268 178.189 176.870 0.085 0.000 1.141 83 L CA -0.078 54.785 54.840 0.038 0.000 0.877 83 L CB -0.069 42.029 42.059 0.065 0.000 1.009 83 L HN 0.225 nan 8.230 nan 0.000 0.447 84 L N -1.110 120.163 121.223 0.083 0.000 2.607 84 L HA 0.178 4.518 4.340 -0.001 0.000 0.228 84 L C 1.331 178.250 176.870 0.082 0.000 1.123 84 L CA 0.519 55.425 54.840 0.109 0.000 0.890 84 L CB -0.230 41.907 42.059 0.129 0.000 1.103 84 L HN 0.047 nan 8.230 nan 0.000 0.468 85 S N -0.913 114.823 115.700 0.061 0.000 2.593 85 S HA 0.053 4.522 4.470 -0.001 0.000 0.269 85 S C 1.622 176.270 174.600 0.081 0.000 1.334 85 S CA 0.339 58.572 58.200 0.055 0.000 1.015 85 S CB 0.823 64.044 63.200 0.035 0.000 0.912 85 S HN 0.438 nan 8.310 nan 0.000 0.541 86 S N 1.327 117.071 115.700 0.074 0.000 2.489 86 S HA -0.010 4.460 4.470 -0.001 0.000 0.228 86 S C 0.325 175.014 174.600 0.149 0.000 0.995 86 S CA 0.366 58.626 58.200 0.100 0.000 0.934 86 S CB -0.388 62.826 63.200 0.025 0.000 0.771 86 S HN 0.798 nan 8.310 nan 0.000 0.522 87 D N 2.082 122.537 120.400 0.092 0.000 2.313 87 D HA 0.203 4.843 4.640 -0.001 0.000 0.239 87 D C 0.930 177.240 176.300 0.016 0.000 1.142 87 D CA -0.784 53.260 54.000 0.074 0.000 0.847 87 D CB 0.579 41.408 40.800 0.049 0.000 1.082 87 D HN 0.432 nan 8.370 nan 0.000 0.480 88 I N 0.818 121.359 120.570 -0.049 0.000 3.646 88 I HA 0.026 4.196 4.170 -0.001 0.000 0.301 88 I C 1.069 176.984 176.117 -0.337 0.000 1.276 88 I CA -0.225 60.959 61.300 -0.194 0.000 1.254 88 I CB -0.309 37.502 38.000 -0.315 0.000 1.020 88 I HN 0.119 nan 8.210 nan 0.000 0.473 89 T N 1.867 116.247 114.554 -0.290 0.000 2.665 89 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 89 T C 2.184 176.782 174.700 -0.170 0.000 1.035 89 T CA 2.086 64.027 62.100 -0.266 0.000 1.151 89 T CB -0.266 68.597 68.868 -0.008 0.000 0.862 89 T HN 0.647 nan 8.240 nan 0.000 0.438 90 A N 1.198 123.959 122.820 -0.099 0.000 1.902 90 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 90 A C 2.648 180.183 177.584 -0.081 0.000 1.181 90 A CA 2.024 54.022 52.037 -0.065 0.000 0.623 90 A CB -0.941 18.039 19.000 -0.032 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.570 115.072 115.700 -0.098 0.000 2.368 91 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 91 S C 1.910 176.415 174.600 -0.158 0.000 1.030 91 S CA 1.472 59.619 58.200 -0.088 0.000 0.999 91 S CB -0.411 62.740 63.200 -0.081 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.807 122.563 119.914 -0.264 0.000 2.307 92 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 92 V C 2.091 177.998 176.094 -0.313 0.000 1.045 92 V CA 1.485 63.567 62.300 -0.363 0.000 1.024 92 V CB -0.741 30.802 31.823 -0.466 0.000 0.651 92 V HN 0.414 nan 8.190 nan 0.000 0.449 93 N N -0.583 117.986 118.700 -0.218 0.000 2.166 93 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 93 N C 1.831 177.262 175.510 -0.130 0.000 1.019 93 N CA 1.697 54.647 53.050 -0.166 0.000 0.856 93 N CB -0.787 37.646 38.487 -0.090 0.000 0.993 93 N HN 0.543 nan 8.380 nan 0.000 0.426 94 c N 0.905 119.448 118.600 -0.095 0.000 2.466 94 c HA 0.172 4.742 4.570 -0.001 0.000 0.278 94 c C 2.757 176.775 174.090 -0.119 0.000 1.288 94 c CA 0.905 57.199 56.329 -0.059 0.000 1.722 94 c CB -1.189 41.315 42.510 -0.010 0.000 2.017 94 c HN 0.468 nan 8.230 nan 0.000 0.488 95 A N 0.239 123.006 122.820 -0.088 0.000 1.978 95 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 95 A C 2.173 179.762 177.584 0.009 0.000 1.170 95 A CA 1.811 53.886 52.037 0.063 0.000 0.636 95 A CB -0.567 18.446 19.000 0.022 0.000 0.810 95 A HN 0.775 nan 8.150 nan 0.000 0.448 96 K N -0.288 119.993 120.400 -0.198 0.000 2.147 96 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 96 K C 1.976 178.600 176.600 0.041 0.000 1.049 96 K CA 1.527 57.678 56.287 -0.227 0.000 0.936 96 K CB -0.116 32.055 32.500 -0.548 0.000 0.722 96 K HN 0.457 nan 8.250 nan 0.000 0.446 97 K N 0.586 120.973 120.400 -0.021 0.000 2.103 97 K HA -0.007 4.313 4.320 -0.001 0.000 0.204 97 K C 2.094 178.653 176.600 -0.069 0.000 1.052 97 K CA 0.896 57.203 56.287 0.034 0.000 0.945 97 K CB -0.019 32.537 32.500 0.094 0.000 0.722 97 K HN 0.076 nan 8.250 nan 0.000 0.443 98 I N 0.599 120.949 120.570 -0.366 0.000 2.142 98 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 98 I C 2.297 178.278 176.117 -0.227 0.000 1.078 98 I CA 1.004 61.895 61.300 -0.682 0.000 1.343 98 I CB -0.285 37.084 38.000 -1.051 0.000 1.046 98 I HN -0.030 nan 8.210 nan 0.000 0.405 99 V N 0.019 119.964 119.914 0.053 0.000 3.026 99 V HA -0.185 3.935 4.120 -0.001 0.000 0.265 99 V C 1.978 178.169 176.094 0.162 0.000 1.121 99 V CA 1.958 64.364 62.300 0.176 0.000 1.142 99 V CB -0.170 31.911 31.823 0.430 0.000 0.730 99 V HN 0.367 nan 8.190 nan 0.000 0.503 100 S N -0.801 114.990 115.700 0.151 0.000 2.556 100 S HA 0.034 4.504 4.470 -0.001 0.000 0.216 100 S C 1.264 175.918 174.600 0.090 0.000 0.970 100 S CA 0.447 58.728 58.200 0.135 0.000 0.912 100 S CB 0.039 63.340 63.200 0.167 0.000 0.790 100 S HN 0.689 nan 8.310 nan 0.000 0.504 101 D N 1.180 121.624 120.400 0.072 0.000 2.363 101 D HA 0.152 4.791 4.640 -0.001 0.000 0.226 101 D C 1.394 177.715 176.300 0.035 0.000 1.020 101 D CA 0.879 54.927 54.000 0.080 0.000 0.892 101 D CB -0.206 40.693 40.800 0.165 0.000 0.900 101 D HN 0.447 nan 8.370 nan 0.000 0.531 102 G N 0.312 109.131 108.800 0.031 0.000 2.211 102 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.201 102 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.201 102 G C 0.754 175.665 174.900 0.019 0.000 0.997 102 G CA 0.110 45.222 45.100 0.020 0.000 0.652 102 G HN 0.437 nan 8.290 nan 0.000 0.500 103 N N 0.025 118.731 118.700 0.011 0.000 2.194 103 N HA 0.393 5.132 4.740 -0.001 0.000 0.231 103 N C 1.488 177.009 175.510 0.018 0.000 1.247 103 N CA 0.867 53.925 53.050 0.013 0.000 0.884 103 N CB 0.570 39.048 38.487 -0.014 0.000 1.146 103 N HN 1.111 nan 8.380 nan 0.000 0.516 104 G N 1.823 110.646 108.800 0.039 0.000 2.594 104 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.297 104 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.297 104 G C 0.530 175.302 174.900 -0.212 0.000 1.273 104 G CA 0.317 45.444 45.100 0.046 0.000 0.974 104 G HN 0.256 nan 8.290 nan 0.000 0.552 105 M N 1.544 120.751 119.600 -0.654 0.000 2.618 105 M HA 0.076 4.555 4.480 -0.001 0.000 0.240 105 M C 1.812 177.881 176.300 -0.384 0.000 1.123 105 M CA 0.208 54.972 55.300 -0.894 0.000 1.060 105 M CB -0.254 30.930 32.600 -2.361 0.000 1.535 105 M HN 0.445 nan 8.290 nan 0.000 0.507 106 N N 0.971 119.623 118.700 -0.079 0.000 2.573 106 N HA -0.026 4.713 4.740 -0.001 0.000 0.187 106 N C 1.487 177.045 175.510 0.079 0.000 1.107 106 N CA 0.667 53.837 53.050 0.201 0.000 0.918 106 N CB 0.134 38.734 38.487 0.189 0.000 0.966 106 N HN 0.338 nan 8.380 nan 0.000 0.448 107 A N -0.251 122.512 122.820 -0.095 0.000 2.119 107 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 107 A C 0.533 177.897 177.584 -0.368 0.000 1.153 107 A CA 0.278 52.133 52.037 -0.303 0.000 0.692 107 A CB -0.093 18.537 19.000 -0.618 0.000 0.799 107 A HN 0.256 nan 8.150 nan 0.000 0.458 108 W N 0.323 121.606 121.300 -0.028 0.000 2.283 108 W HA 0.376 5.035 4.660 -0.000 0.000 0.317 108 W C 0.599 177.192 176.519 0.123 0.000 1.042 108 W CA -0.909 56.453 57.345 0.029 0.000 1.348 108 W CB 1.122 30.569 29.460 -0.021 0.000 1.216 108 W HN -0.024 nan 8.180 nan 0.000 0.404 109 V N 3.750 123.802 119.914 0.230 0.000 2.282 109 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 109 V C 2.327 178.517 176.094 0.159 0.000 1.057 109 V CA 2.781 65.179 62.300 0.164 0.000 1.032 109 V CB -1.101 30.781 31.823 0.100 0.000 0.645 109 V HN 0.682 nan 8.190 nan 0.000 0.447 110 A N -1.139 121.794 122.820 0.188 0.000 1.972 110 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 110 A C 1.945 179.597 177.584 0.113 0.000 1.169 110 A CA 1.938 54.053 52.037 0.129 0.000 0.635 110 A CB -0.872 18.235 19.000 0.179 0.000 0.810 110 A HN 0.763 nan 8.150 nan 0.000 0.446 111 W N 0.773 122.098 121.300 0.041 0.000 2.381 111 W HA -0.133 4.527 4.660 -0.000 0.000 0.301 111 W C 2.311 178.814 176.519 -0.027 0.000 1.205 111 W CA 1.789 59.121 57.345 -0.020 0.000 1.285 111 W CB -0.118 29.314 29.460 -0.046 0.000 1.133 111 W HN 0.226 nan 8.180 nan 0.000 0.521 112 R N -0.057 120.495 120.500 0.086 0.000 2.096 112 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 112 R C 1.756 177.923 176.300 -0.220 0.000 1.127 112 R CA 1.850 57.885 56.100 -0.109 0.000 0.968 112 R CB -0.844 29.512 30.300 0.094 0.000 0.861 112 R HN 0.443 nan 8.270 nan 0.000 0.440 113 N N -0.332 118.272 118.700 -0.160 0.000 2.376 113 N HA 0.003 4.743 4.740 -0.001 0.000 0.177 113 N C 1.413 176.749 175.510 -0.290 0.000 1.024 113 N CA 0.314 53.252 53.050 -0.187 0.000 0.893 113 N CB 0.289 38.697 38.487 -0.133 0.000 0.980 113 N HN 0.033 nan 8.380 nan 0.000 0.439 114 R N -0.677 119.590 120.500 -0.388 0.000 2.453 114 R HA 0.291 4.631 4.340 -0.001 0.000 0.233 114 R C 0.951 177.018 176.300 -0.388 0.000 0.895 114 R CA 0.268 56.040 56.100 -0.546 0.000 1.028 114 R CB 0.112 29.688 30.300 -1.207 0.000 1.255 114 R HN 0.259 nan 8.270 nan 0.000 0.571 115 c N 0.503 118.833 118.600 -0.451 0.000 2.478 115 c HA 0.239 4.809 4.570 -0.001 0.000 0.397 115 c C 1.235 174.952 174.090 -0.622 0.000 1.360 115 c CA -0.513 55.547 56.329 -0.448 0.000 2.191 115 c CB 0.201 42.397 42.510 -0.524 0.000 2.654 115 c HN 0.237 nan 8.230 nan 0.000 0.548 116 K N 1.240 120.977 120.400 -1.104 0.000 2.511 116 K HA 0.317 4.636 4.320 -0.001 0.000 0.280 116 K C 1.155 177.531 176.600 -0.373 0.000 1.008 116 K CA 1.339 57.084 56.287 -0.903 0.000 1.050 116 K CB -0.151 31.756 32.500 -0.988 0.000 0.889 116 K HN 0.654 nan 8.250 nan 0.000 0.484 117 G N 2.041 110.724 108.800 -0.194 0.000 2.179 117 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.260 117 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.260 117 G C 0.263 175.128 174.900 -0.059 0.000 0.977 117 G CA 0.579 45.622 45.100 -0.096 0.000 0.641 117 G HN 0.773 nan 8.290 nan 0.000 0.533 118 T N -0.580 113.942 114.554 -0.053 0.000 2.937 118 T HA 0.505 4.855 4.350 -0.001 0.000 0.283 118 T C -0.461 174.272 174.700 0.054 0.000 1.012 118 T CA 0.342 62.446 62.100 0.006 0.000 0.997 118 T CB 1.451 70.341 68.868 0.036 0.000 1.136 118 T HN 0.162 nan 8.240 nan 0.000 0.551 119 D N 1.754 122.193 120.400 0.066 0.000 2.483 119 D HA 0.163 4.803 4.640 -0.001 0.000 0.220 119 D C 1.596 177.981 176.300 0.140 0.000 1.173 119 D CA -0.421 53.626 54.000 0.078 0.000 0.964 119 D CB -0.103 40.721 40.800 0.039 0.000 1.046 119 D HN 0.332 nan 8.370 nan 0.000 0.517 120 V N 1.846 121.886 119.914 0.209 0.000 2.867 120 V HA -0.217 3.903 4.120 -0.001 0.000 0.260 120 V C 2.056 178.348 176.094 0.329 0.000 1.099 120 V CA 1.556 64.077 62.300 0.368 0.000 1.122 120 V CB -1.021 30.995 31.823 0.322 0.000 0.708 120 V HN 0.465 nan 8.190 nan 0.000 0.490 121 Q N 1.848 121.760 119.800 0.187 0.000 2.291 121 Q HA -0.064 4.276 4.340 -0.001 0.000 0.206 121 Q C 2.067 178.123 176.000 0.094 0.000 0.976 121 Q CA 1.981 57.868 55.803 0.140 0.000 0.875 121 Q CB -0.692 28.099 28.738 0.089 0.000 0.927 121 Q HN 0.711 nan 8.270 nan 0.000 0.450 122 A N -0.511 122.325 122.820 0.027 0.000 2.024 122 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 122 A C 1.435 178.881 177.584 -0.231 0.000 1.164 122 A CA 1.197 53.151 52.037 -0.139 0.000 0.643 122 A CB -1.047 17.803 19.000 -0.250 0.000 0.806 122 A HN 0.696 nan 8.150 nan 0.000 0.451 123 W N 0.065 121.413 121.300 0.080 0.000 2.699 123 W HA 0.106 4.766 4.660 -0.000 0.000 0.249 123 W C 1.569 178.132 176.519 0.073 0.000 1.280 123 W CA 0.804 58.204 57.345 0.092 0.000 1.345 123 W CB -0.106 29.426 29.460 0.120 0.000 1.128 123 W HN 0.491 nan 8.180 nan 0.000 0.642 124 I N -1.773 118.914 120.570 0.195 0.000 3.974 124 I HA 0.332 4.502 4.170 -0.001 0.000 0.334 124 I C 0.951 177.107 176.117 0.064 0.000 1.437 124 I CA -0.634 60.745 61.300 0.131 0.000 1.113 124 I CB -0.388 37.689 38.000 0.127 0.000 1.063 124 I HN -0.293 nan 8.210 nan 0.000 0.400 125 R N 2.232 122.748 120.500 0.026 0.000 2.522 125 R HA 0.261 4.601 4.340 -0.001 0.000 0.284 125 R C 1.249 177.549 176.300 -0.001 0.000 1.032 125 R CA 1.478 57.576 56.100 -0.005 0.000 1.049 125 R CB 0.295 30.565 30.300 -0.050 0.000 0.956 125 R HN 0.607 nan 8.270 nan 0.000 0.422 126 G N 2.462 111.264 108.800 0.003 0.000 2.199 126 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.254 126 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.254 126 G C 0.857 175.764 174.900 0.012 0.000 0.982 126 G CA 0.247 45.349 45.100 0.004 0.000 0.632 126 G HN 0.691 nan 8.290 nan 0.000 0.529 127 c N 0.588 119.201 118.600 0.021 0.000 2.485 127 c HA 0.272 4.842 4.570 -0.001 0.000 0.278 127 c C 1.709 175.811 174.090 0.020 0.000 1.356 127 c CA 0.536 56.879 56.329 0.023 0.000 1.747 127 c CB -0.727 41.804 42.510 0.034 0.000 2.001 127 c HN 0.678 nan 8.230 nan 0.000 0.501 128 R N 0.624 121.137 120.500 0.021 0.000 2.965 128 R HA -0.181 4.159 4.340 -0.001 0.000 0.245 128 R C -0.454 175.856 176.300 0.018 0.000 0.861 128 R CA 0.172 56.283 56.100 0.019 0.000 0.614 128 R CB -1.855 28.453 30.300 0.013 0.000 1.229 128 R HN 0.594 nan 8.270 nan 0.000 0.503 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502