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 2a6u_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 0.000 176.598 176.600 -0.003 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.396 32.500 -0.174 0.000 1.064 2 V N 5.121 125.000 119.914 -0.059 0.000 2.389 2 V HA 0.345 4.464 4.120 -0.001 0.000 0.264 2 V C 0.191 176.251 176.094 -0.058 0.000 1.049 2 V CA -0.184 62.128 62.300 0.021 0.000 0.932 2 V CB -0.351 31.484 31.823 0.021 0.000 1.011 2 V HN 0.536 nan 8.190 nan 0.000 0.475 3 F N 2.314 122.325 119.950 0.102 0.000 2.362 3 F HA 0.866 5.392 4.527 -0.001 0.000 0.340 3 F C 1.075 176.943 175.800 0.114 0.000 1.088 3 F CA 0.311 58.349 58.000 0.062 0.000 1.096 3 F CB 1.457 40.462 39.000 0.009 0.000 1.486 3 F HN 0.601 nan 8.300 nan 0.000 0.500 4 G N -0.415 108.538 108.800 0.255 0.000 2.682 4 G HA2 0.359 4.318 3.960 -0.001 0.000 0.290 4 G HA3 0.359 4.318 3.960 -0.001 0.000 0.290 4 G C -0.396 174.352 174.900 -0.254 0.000 1.425 4 G CA -0.778 44.403 45.100 0.135 0.000 0.807 4 G HN 0.578 nan 8.290 nan 0.000 0.482 5 R N -0.972 119.397 120.500 -0.218 0.000 2.147 5 R HA -0.117 4.222 4.340 -0.001 0.000 0.225 5 R C 2.369 178.539 176.300 -0.217 0.000 1.120 5 R CA 2.609 58.512 56.100 -0.329 0.000 0.891 5 R CB -0.930 29.363 30.300 -0.010 0.000 0.822 5 R HN 0.507 nan 8.270 nan 0.000 0.433 6 c N 0.965 119.518 118.600 -0.079 0.000 2.419 6 c HA -0.002 4.568 4.570 -0.001 0.000 0.281 6 c C 2.192 176.258 174.090 -0.041 0.000 1.336 6 c CA 0.565 56.864 56.329 -0.049 0.000 1.770 6 c CB -1.040 41.463 42.510 -0.011 0.000 1.929 6 c HN 0.606 nan 8.230 nan 0.000 0.509 7 E N 0.577 120.775 120.200 -0.003 0.000 2.339 7 E HA -0.197 4.153 4.350 -0.001 0.000 0.201 7 E C 1.722 178.399 176.600 0.127 0.000 1.015 7 E CA 0.819 57.270 56.400 0.084 0.000 0.841 7 E CB -0.166 29.635 29.700 0.169 0.000 0.754 7 E HN 0.570 nan 8.360 nan 0.000 0.508 8 L N -1.365 119.834 121.223 -0.041 0.000 2.577 8 L HA 0.382 4.721 4.340 -0.001 0.000 0.225 8 L C 1.836 178.607 176.870 -0.164 0.000 1.053 8 L CA 0.982 55.707 54.840 -0.191 0.000 0.866 8 L CB -0.609 41.056 42.059 -0.656 0.000 1.132 8 L HN 0.025 nan 8.230 nan 0.000 0.486 9 A N 0.468 123.203 122.820 -0.142 0.000 1.929 9 A HA -0.342 3.978 4.320 -0.001 0.000 0.221 9 A C 2.359 179.898 177.584 -0.074 0.000 1.211 9 A CA 2.645 54.620 52.037 -0.102 0.000 0.657 9 A CB -1.243 17.723 19.000 -0.058 0.000 0.827 9 A HN 0.560 nan 8.150 nan 0.000 0.462 10 A N -0.905 121.887 122.820 -0.048 0.000 2.014 10 A HA 0.346 4.665 4.320 -0.001 0.000 0.218 10 A C 2.286 179.850 177.584 -0.034 0.000 1.163 10 A CA 1.493 53.510 52.037 -0.034 0.000 0.652 10 A CB -0.815 18.175 19.000 -0.017 0.000 0.808 10 A HN 1.291 nan 8.150 nan 0.000 0.449 11 A N -0.975 121.826 122.820 -0.031 0.000 2.259 11 A HA 0.071 4.391 4.320 -0.001 0.000 0.212 11 A C 1.866 179.465 177.584 0.025 0.000 1.178 11 A CA 1.458 53.499 52.037 0.007 0.000 0.734 11 A CB -0.564 18.436 19.000 -0.000 0.000 0.774 11 A HN 0.565 nan 8.150 nan 0.000 0.481 12 M N -2.223 117.339 119.600 -0.064 0.000 2.653 12 M HA 0.131 4.611 4.480 -0.001 0.000 0.259 12 M C 1.916 178.139 176.300 -0.127 0.000 1.244 12 M CA 0.536 55.747 55.300 -0.149 0.000 1.163 12 M CB 0.193 32.667 32.600 -0.209 0.000 1.309 12 M HN 0.159 nan 8.290 nan 0.000 0.509 13 K N 0.329 120.675 120.400 -0.090 0.000 2.103 13 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 13 K C 2.121 178.682 176.600 -0.066 0.000 1.052 13 K CA 0.704 56.942 56.287 -0.082 0.000 0.945 13 K CB -0.064 32.403 32.500 -0.055 0.000 0.722 13 K HN 0.150 nan 8.250 nan 0.000 0.443 14 R N 0.759 121.233 120.500 -0.044 0.000 2.170 14 R HA -0.162 4.178 4.340 -0.001 0.000 0.242 14 R C 0.933 177.118 176.300 -0.192 0.000 1.145 14 R CA 1.658 57.701 56.100 -0.095 0.000 0.984 14 R CB -0.168 30.087 30.300 -0.076 0.000 0.869 14 R HN 0.355 nan 8.270 nan 0.000 0.455 15 H N -1.888 117.089 119.070 -0.156 0.000 2.539 15 H HA 0.204 4.760 4.556 -0.000 0.000 0.269 15 H C 0.928 176.116 175.328 -0.233 0.000 0.980 15 H CA 0.732 56.668 56.048 -0.187 0.000 1.152 15 H CB 0.693 30.323 29.762 -0.220 0.000 1.407 15 H HN 0.497 nan 8.280 nan 0.000 0.564 16 G N 0.627 109.355 108.800 -0.120 0.000 2.137 16 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.237 16 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.237 16 G C 0.727 175.489 174.900 -0.229 0.000 1.002 16 G CA 0.348 45.362 45.100 -0.143 0.000 0.702 16 G HN 0.426 nan 8.290 nan 0.000 0.515 17 L N -0.016 121.025 121.223 -0.304 0.000 2.592 17 L HA 0.226 4.566 4.340 -0.001 0.000 0.227 17 L C 1.038 177.799 176.870 -0.182 0.000 1.127 17 L CA -0.034 54.568 54.840 -0.396 0.000 0.884 17 L CB 0.187 41.790 42.059 -0.760 0.000 1.065 17 L HN 0.235 nan 8.230 nan 0.000 0.457 18 D N 1.428 121.783 120.400 -0.075 0.000 2.358 18 D HA -0.015 4.625 4.640 -0.001 0.000 0.258 18 D C 0.480 176.840 176.300 0.100 0.000 1.223 18 D CA 0.316 54.330 54.000 0.022 0.000 0.886 18 D CB 0.201 41.009 40.800 0.014 0.000 1.120 18 D HN 0.045 nan 8.370 nan 0.000 0.482 19 N N 2.868 121.669 118.700 0.168 0.000 2.776 19 N HA -0.299 4.441 4.740 -0.001 0.000 0.249 19 N C -0.894 174.705 175.510 0.149 0.000 1.111 19 N CA 0.262 53.401 53.050 0.149 0.000 0.711 19 N CB -1.744 36.789 38.487 0.078 0.000 1.065 19 N HN 0.521 nan 8.380 nan 0.000 0.556 20 Y N 2.390 122.743 120.300 0.088 0.000 2.587 20 Y HA 0.049 4.598 4.550 -0.001 0.000 0.344 20 Y C 1.299 177.265 175.900 0.110 0.000 1.061 20 Y CA 0.365 58.506 58.100 0.067 0.000 1.370 20 Y CB 0.248 38.721 38.460 0.021 0.000 1.163 20 Y HN 0.072 nan 8.280 nan 0.000 0.527 21 R N 3.861 124.181 120.500 -0.300 0.000 3.770 21 R HA -0.232 4.107 4.340 -0.001 0.000 0.305 21 R C 1.084 177.192 176.300 -0.320 0.000 1.184 21 R CA 1.004 56.931 56.100 -0.289 0.000 0.823 21 R CB -2.077 28.069 30.300 -0.255 0.000 1.285 21 R HN 1.339 nan 8.270 nan 0.000 0.499 22 G N -1.184 107.480 108.800 -0.227 0.000 2.234 22 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.235 22 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.235 22 G C -0.102 174.698 174.900 -0.166 0.000 0.997 22 G CA 0.214 45.176 45.100 -0.231 0.000 0.623 22 G HN 0.287 nan 8.290 nan 0.000 0.514 23 Y N 3.251 123.644 120.300 0.155 0.000 2.674 23 Y HA 0.475 5.025 4.550 -0.000 0.000 0.354 23 Y C 1.449 177.554 175.900 0.342 0.000 1.089 23 Y CA -0.202 58.027 58.100 0.216 0.000 1.444 23 Y CB 0.206 38.818 38.460 0.254 0.000 1.187 23 Y HN 0.435 nan 8.280 nan 0.000 0.523 24 S N 2.599 118.506 115.700 0.345 0.000 2.598 24 S HA -0.025 4.445 4.470 -0.001 0.000 0.256 24 S C 1.295 176.116 174.600 0.368 0.000 1.350 24 S CA -0.642 57.721 58.200 0.273 0.000 0.984 24 S CB 0.565 63.869 63.200 0.174 0.000 0.930 24 S HN 0.708 nan 8.310 nan 0.000 0.577 25 L N 2.015 123.381 121.223 0.238 0.000 2.012 25 L HA 0.107 4.446 4.340 -0.001 0.000 0.210 25 L C 2.501 179.509 176.870 0.231 0.000 1.073 25 L CA 2.586 57.547 54.840 0.201 0.000 0.748 25 L CB -1.576 40.548 42.059 0.107 0.000 0.891 25 L HN 0.979 nan 8.230 nan 0.000 0.431 26 G N -1.007 107.903 108.800 0.182 0.000 2.448 26 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 26 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 26 G C 1.390 176.336 174.900 0.078 0.000 1.127 26 G CA 0.731 45.921 45.100 0.150 0.000 0.766 26 G HN 0.513 nan 8.290 nan 0.000 0.552 27 N N -0.392 118.350 118.700 0.071 0.000 2.494 27 N HA -0.045 4.695 4.740 -0.001 0.000 0.182 27 N C 1.561 176.852 175.510 -0.365 0.000 1.076 27 N CA 0.619 53.600 53.050 -0.114 0.000 0.908 27 N CB -0.055 38.330 38.487 -0.170 0.000 0.967 27 N HN 0.559 nan 8.380 nan 0.000 0.449 28 W N 0.509 121.703 121.300 -0.176 0.000 2.574 28 W HA 0.122 4.782 4.660 -0.000 0.000 0.282 28 W C 2.255 178.587 176.519 -0.313 0.000 1.197 28 W CA -0.252 56.924 57.345 -0.281 0.000 1.376 28 W CB -0.828 28.472 29.460 -0.266 0.000 1.091 28 W HN -0.254 nan 8.180 nan 0.000 0.569 29 V N 0.382 120.248 119.914 -0.080 0.000 2.313 29 V HA -0.430 3.690 4.120 -0.001 0.000 0.253 29 V C 2.317 178.143 176.094 -0.447 0.000 1.070 29 V CA 2.035 64.231 62.300 -0.175 0.000 1.057 29 V CB -1.271 30.524 31.823 -0.047 0.000 0.653 29 V HN 0.465 nan 8.190 nan 0.000 0.450 30 c N -0.216 117.853 118.600 -0.886 0.000 2.388 30 c HA -0.210 4.359 4.570 -0.001 0.000 0.277 30 c C 3.086 176.730 174.090 -0.742 0.000 1.210 30 c CA 1.258 56.771 56.329 -1.359 0.000 1.743 30 c CB -1.361 40.500 42.510 -1.082 0.000 2.047 30 c HN 0.639 nan 8.230 nan 0.000 0.458 31 A N 0.473 123.110 122.820 -0.305 0.000 1.859 31 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 31 A C 2.475 179.977 177.584 -0.137 0.000 1.198 31 A CA 2.909 54.884 52.037 -0.102 0.000 0.629 31 A CB -1.472 17.395 19.000 -0.221 0.000 0.830 31 A HN 1.052 nan 8.150 nan 0.000 0.446 32 A N -0.674 122.057 122.820 -0.149 0.000 2.076 32 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 32 A C 2.001 179.567 177.584 -0.030 0.000 1.160 32 A CA 2.404 54.412 52.037 -0.049 0.000 0.653 32 A CB -0.397 18.583 19.000 -0.034 0.000 0.801 32 A HN 0.556 nan 8.150 nan 0.000 0.455 33 K N -0.558 119.716 120.400 -0.210 0.000 2.062 33 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 33 K C 1.217 177.650 176.600 -0.277 0.000 1.051 33 K CA 1.546 57.561 56.287 -0.453 0.000 0.941 33 K CB -0.529 31.517 32.500 -0.756 0.000 0.719 33 K HN 0.325 nan 8.250 nan 0.000 0.440 34 F N 1.251 121.199 119.950 -0.004 0.000 2.502 34 F HA 0.075 4.602 4.527 0.000 0.000 0.298 34 F C 1.636 177.458 175.800 0.037 0.000 1.111 34 F CA 0.721 58.730 58.000 0.015 0.000 1.445 34 F CB -0.127 38.890 39.000 0.028 0.000 1.081 34 F HN 0.118 nan 8.300 nan 0.000 0.558 35 E N -1.014 119.290 120.200 0.174 0.000 2.526 35 E HA 0.106 4.456 4.350 -0.001 0.000 0.208 35 E C 1.431 178.091 176.600 0.100 0.000 0.997 35 E CA 0.811 57.303 56.400 0.153 0.000 0.961 35 E CB 0.335 30.147 29.700 0.188 0.000 1.030 35 E HN 0.406 nan 8.360 nan 0.000 0.483 36 S N -0.499 115.242 115.700 0.068 0.000 2.389 36 S HA -0.018 4.452 4.470 -0.001 0.000 0.261 36 S C 0.235 174.850 174.600 0.025 0.000 0.992 36 S CA 0.195 58.430 58.200 0.059 0.000 1.497 36 S CB -0.133 63.118 63.200 0.084 0.000 1.217 36 S HN 0.029 nan 8.310 nan 0.000 0.633 37 N N 1.580 120.244 118.700 -0.060 0.000 2.681 37 N HA -0.195 4.544 4.740 -0.001 0.000 0.259 37 N C -0.389 175.061 175.510 -0.100 0.000 1.066 37 N CA 0.885 53.791 53.050 -0.241 0.000 0.717 37 N CB -2.550 35.842 38.487 -0.158 0.000 0.885 37 N HN 0.710 nan 8.380 nan 0.000 0.547 38 F N -3.078 116.889 119.950 0.028 0.000 3.100 38 F HA -0.277 4.251 4.527 0.000 0.000 0.283 38 F C 0.815 176.722 175.800 0.178 0.000 0.900 38 F CA 1.018 59.062 58.000 0.074 0.000 1.010 38 F CB -2.116 36.956 39.000 0.120 0.000 1.029 38 F HN 0.609 nan 8.300 nan 0.000 0.637 39 N N -0.289 118.580 118.700 0.282 0.000 2.371 39 N HA 0.358 5.097 4.740 -0.001 0.000 0.291 39 N C 0.926 176.551 175.510 0.191 0.000 1.053 39 N CA 0.262 53.460 53.050 0.246 0.000 0.870 39 N CB 1.488 40.072 38.487 0.162 0.000 1.503 39 N HN 0.047 nan 8.380 nan 0.000 0.485 40 T N 0.863 115.546 114.554 0.216 0.000 2.746 40 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 40 T C 1.122 175.895 174.700 0.122 0.000 1.039 40 T CA 1.316 63.513 62.100 0.162 0.000 1.142 40 T CB -0.231 68.746 68.868 0.181 0.000 0.866 40 T HN 0.607 nan 8.240 nan 0.000 0.444 41 Q N 1.265 121.131 119.800 0.110 0.000 2.488 41 Q HA 0.375 4.715 4.340 -0.001 0.000 0.211 41 Q C 1.032 177.077 176.000 0.074 0.000 0.967 41 Q CA 0.278 56.134 55.803 0.088 0.000 0.926 41 Q CB -0.247 28.534 28.738 0.073 0.000 0.992 41 Q HN 0.748 nan 8.270 nan 0.000 0.506 42 A N 1.278 124.142 122.820 0.072 0.000 2.371 42 A HA 0.417 4.736 4.320 -0.001 0.000 0.257 42 A C 0.270 177.870 177.584 0.026 0.000 1.089 42 A CA 0.033 52.098 52.037 0.047 0.000 0.794 42 A CB 0.462 19.491 19.000 0.049 0.000 1.029 42 A HN 0.203 nan 8.150 nan 0.000 0.488 43 T N -0.282 114.262 114.554 -0.017 0.000 2.956 43 T HA 0.573 4.923 4.350 -0.001 0.000 0.312 43 T C -0.881 173.757 174.700 -0.102 0.000 1.151 43 T CA -0.840 61.198 62.100 -0.103 0.000 1.024 43 T CB 0.879 69.637 68.868 -0.185 0.000 1.140 43 T HN 0.660 nan 8.240 nan 0.000 0.473 44 N N 0.753 119.373 118.700 -0.133 0.000 2.370 44 N HA 0.651 5.391 4.740 -0.001 0.000 0.303 44 N C -0.986 174.458 175.510 -0.111 0.000 1.103 44 N CA -1.069 51.930 53.050 -0.086 0.000 0.848 44 N CB 1.499 39.963 38.487 -0.039 0.000 1.235 44 N HN 0.366 nan 8.380 nan 0.000 0.496 45 R N 1.451 121.910 120.500 -0.068 0.000 2.255 45 R HA 0.323 4.662 4.340 -0.001 0.000 0.326 45 R C -1.241 175.038 176.300 -0.036 0.000 0.986 45 R CA -0.602 55.463 56.100 -0.059 0.000 0.847 45 R CB -0.159 30.115 30.300 -0.042 0.000 1.111 45 R HN 0.617 nan 8.270 nan 0.000 0.452 46 N N 0.382 119.061 118.700 -0.034 0.000 2.473 46 N HA 0.140 4.880 4.740 -0.001 0.000 0.291 46 N C 0.445 175.946 175.510 -0.015 0.000 1.083 46 N CA -0.340 52.700 53.050 -0.017 0.000 0.951 46 N CB 1.561 40.040 38.487 -0.014 0.000 1.164 46 N HN 0.608 nan 8.380 nan 0.000 0.480 47 T N -2.662 111.887 114.554 -0.007 0.000 3.025 47 T HA -0.170 4.180 4.350 -0.001 0.000 0.270 47 T C 0.865 175.558 174.700 -0.012 0.000 1.126 47 T CA 0.858 62.954 62.100 -0.007 0.000 1.105 47 T CB -0.323 68.544 68.868 -0.002 0.000 0.884 47 T HN 0.639 nan 8.240 nan 0.000 0.522 48 D N 0.861 121.252 120.400 -0.015 0.000 2.336 48 D HA 0.225 4.865 4.640 -0.001 0.000 0.229 48 D C 1.692 177.967 176.300 -0.041 0.000 1.061 48 D CA 0.466 54.449 54.000 -0.028 0.000 0.875 48 D CB -0.786 39.994 40.800 -0.034 0.000 0.904 48 D HN 0.512 nan 8.370 nan 0.000 0.525 49 G N 0.225 109.007 108.800 -0.030 0.000 2.267 49 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.257 49 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.257 49 G C 0.516 175.401 174.900 -0.024 0.000 0.998 49 G CA 0.616 45.699 45.100 -0.028 0.000 0.620 49 G HN 0.888 nan 8.290 nan 0.000 0.529 50 S N 0.055 115.736 115.700 -0.032 0.000 2.614 50 S HA 0.716 5.186 4.470 -0.001 0.000 0.265 50 S C 0.261 174.856 174.600 -0.008 0.000 1.303 50 S CA 0.948 59.142 58.200 -0.010 0.000 1.000 50 S CB 1.755 64.935 63.200 -0.034 0.000 0.935 50 S HN 0.795 nan 8.310 nan 0.000 0.551 51 T N 1.414 115.980 114.554 0.019 0.000 2.942 51 T HA 0.559 4.909 4.350 -0.001 0.000 0.289 51 T C -1.470 173.054 174.700 -0.294 0.000 1.044 51 T CA -0.796 61.187 62.100 -0.195 0.000 1.023 51 T CB 1.244 69.897 68.868 -0.357 0.000 1.123 51 T HN 0.661 nan 8.240 nan 0.000 0.512 52 D N 0.585 120.712 120.400 -0.455 0.000 2.375 52 D HA 0.506 5.146 4.640 -0.001 0.000 0.247 52 D C -1.087 174.936 176.300 -0.463 0.000 1.061 52 D CA -0.166 53.680 54.000 -0.256 0.000 0.834 52 D CB 1.236 41.992 40.800 -0.074 0.000 1.247 52 D HN 0.416 nan 8.370 nan 0.000 0.489 53 Y N 0.157 120.499 120.300 0.070 0.000 2.524 53 Y HA 0.590 5.140 4.550 0.000 0.000 0.344 53 Y C 1.135 177.077 175.900 0.071 0.000 1.012 53 Y CA -0.705 57.434 58.100 0.065 0.000 1.068 53 Y CB 2.028 40.524 38.460 0.060 0.000 1.249 53 Y HN 0.606 nan 8.280 nan 0.000 0.468 54 G N 1.036 109.966 108.800 0.217 0.000 2.828 54 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.463 54 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.463 54 G C 0.446 175.416 174.900 0.117 0.000 1.394 54 G CA -0.087 45.101 45.100 0.147 0.000 0.862 54 G HN 0.985 nan 8.290 nan 0.000 0.540 55 I N -0.059 120.566 120.570 0.092 0.000 2.454 55 I HA -0.036 4.133 4.170 -0.001 0.000 0.254 55 I C 2.318 178.487 176.117 0.087 0.000 1.156 55 I CA 1.505 62.854 61.300 0.080 0.000 1.433 55 I CB -0.178 37.849 38.000 0.046 0.000 1.082 55 I HN 0.454 nan 8.210 nan 0.000 0.432 56 L N 0.136 121.423 121.223 0.106 0.000 2.418 56 L HA 0.037 4.377 4.340 -0.001 0.000 0.218 56 L C 0.507 177.530 176.870 0.255 0.000 1.125 56 L CA 0.056 55.003 54.840 0.179 0.000 0.835 56 L CB -0.246 41.931 42.059 0.196 0.000 0.953 56 L HN 0.264 nan 8.230 nan 0.000 0.454 57 Q N 0.571 120.480 119.800 0.182 0.000 2.460 57 Q HA -0.171 4.169 4.340 -0.001 0.000 0.311 57 Q C -0.283 175.816 176.000 0.166 0.000 1.396 57 Q CA 0.786 56.677 55.803 0.146 0.000 0.838 57 Q CB -2.106 26.703 28.738 0.118 0.000 1.140 57 Q HN 0.456 nan 8.270 nan 0.000 0.415 58 I N 1.149 121.844 120.570 0.208 0.000 2.648 58 I HA 0.008 4.177 4.170 -0.001 0.000 0.284 58 I C 1.193 177.484 176.117 0.288 0.000 1.153 58 I CA 0.004 61.424 61.300 0.199 0.000 1.426 58 I CB 0.386 38.492 38.000 0.177 0.000 1.381 58 I HN 0.097 nan 8.210 nan 0.000 0.571 59 N N 3.914 122.772 118.700 0.263 0.000 2.444 59 N HA 0.051 4.790 4.740 -0.001 0.000 0.271 59 N C 0.960 176.664 175.510 0.324 0.000 1.069 59 N CA -0.148 53.069 53.050 0.279 0.000 0.965 59 N CB 1.261 39.880 38.487 0.220 0.000 1.092 59 N HN 0.630 nan 8.380 nan 0.000 0.476 60 S N 3.399 119.271 115.700 0.286 0.000 2.440 60 S HA -0.227 4.243 4.470 -0.001 0.000 0.240 60 S C 1.760 176.351 174.600 -0.014 0.000 1.014 60 S CA 0.687 58.986 58.200 0.165 0.000 0.980 60 S CB -0.121 63.204 63.200 0.208 0.000 0.775 60 S HN 0.628 nan 8.310 nan 0.000 0.499 61 R N 0.840 121.240 120.500 -0.167 0.000 2.091 61 R HA -0.060 4.280 4.340 -0.001 0.000 0.238 61 R C 1.334 177.195 176.300 -0.731 0.000 1.136 61 R CA 1.985 57.736 56.100 -0.581 0.000 0.959 61 R CB -0.619 29.076 30.300 -1.010 0.000 0.856 61 R HN 0.693 nan 8.270 nan 0.000 0.437 62 W N -3.378 117.755 121.300 -0.279 0.000 2.968 62 W HA 0.245 4.905 4.660 -0.001 0.000 0.253 62 W C 1.432 177.480 176.519 -0.785 0.000 1.150 62 W CA -0.720 56.194 57.345 -0.720 0.000 1.463 62 W CB -0.222 28.360 29.460 -1.463 0.000 0.906 62 W HN -0.004 nan 8.180 nan 0.000 0.650 63 W N 0.347 121.773 121.300 0.210 0.000 2.783 63 W HA 0.135 4.794 4.660 -0.001 0.000 0.287 63 W C 1.387 177.939 176.519 0.056 0.000 1.085 63 W CA 0.486 57.908 57.345 0.129 0.000 1.646 63 W CB -1.013 28.524 29.460 0.129 0.000 1.135 63 W HN -0.349 nan 8.180 nan 0.000 0.548 64 c N 1.006 119.759 118.600 0.254 0.000 2.347 64 c HA 0.565 5.135 4.570 -0.001 0.000 0.366 64 c C 0.114 174.203 174.090 -0.001 0.000 1.241 64 c CA -1.057 55.326 56.329 0.089 0.000 2.360 64 c CB 0.440 42.963 42.510 0.020 0.000 2.290 64 c HN 0.327 nan 8.230 nan 0.000 0.587 65 N N 1.176 119.849 118.700 -0.045 0.000 2.457 65 N HA 0.324 5.064 4.740 -0.001 0.000 0.250 65 N C 0.185 175.629 175.510 -0.110 0.000 0.982 65 N CA -0.104 52.909 53.050 -0.062 0.000 0.941 65 N CB 0.720 39.182 38.487 -0.040 0.000 1.120 65 N HN 0.865 nan 8.380 nan 0.000 0.505 66 D N 2.070 122.413 120.400 -0.096 0.000 2.461 66 D HA 0.177 4.817 4.640 -0.001 0.000 0.266 66 D C 1.229 177.509 176.300 -0.033 0.000 1.085 66 D CA 0.769 54.714 54.000 -0.091 0.000 0.887 66 D CB -0.450 40.306 40.800 -0.074 0.000 1.309 66 D HN 0.588 nan 8.370 nan 0.000 0.498 67 G N 1.735 110.519 108.800 -0.028 0.000 2.304 67 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.252 67 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.252 67 G C 1.402 176.296 174.900 -0.011 0.000 1.014 67 G CA 0.698 45.786 45.100 -0.020 0.000 0.619 67 G HN 0.598 nan 8.290 nan 0.000 0.525 68 R N 0.035 120.537 120.500 0.003 0.000 2.193 68 R HA 0.149 4.488 4.340 -0.001 0.000 0.213 68 R C 0.358 176.657 176.300 -0.002 0.000 1.055 68 R CA 1.390 57.496 56.100 0.009 0.000 0.995 68 R CB -0.443 29.873 30.300 0.028 0.000 0.893 68 R HN 0.318 nan 8.270 nan 0.000 0.459 69 T N 4.494 119.044 114.554 -0.006 0.000 2.794 69 T HA 0.287 4.636 4.350 -0.001 0.000 0.304 69 T C -2.407 172.261 174.700 -0.054 0.000 0.973 69 T CA -1.421 60.660 62.100 -0.032 0.000 0.972 69 T CB 1.436 70.286 68.868 -0.030 0.000 0.952 69 T HN 0.161 nan 8.240 nan 0.000 0.509 70 P HA 0.387 nan 4.420 nan 0.000 0.278 70 P C 1.072 178.326 177.300 -0.077 0.000 1.238 70 P CA -0.002 63.065 63.100 -0.056 0.000 0.794 70 P CB 0.637 32.312 31.700 -0.043 0.000 0.955 71 G N 1.000 109.758 108.800 -0.070 0.000 2.189 71 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.267 71 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.267 71 G C 0.448 175.281 174.900 -0.113 0.000 0.975 71 G CA 0.537 45.590 45.100 -0.079 0.000 0.644 71 G HN 0.928 nan 8.290 nan 0.000 0.537 72 S N 0.174 115.793 115.700 -0.136 0.000 2.573 72 S HA 0.565 5.034 4.470 -0.001 0.000 0.277 72 S C 0.664 175.179 174.600 -0.142 0.000 1.346 72 S CA -0.249 57.834 58.200 -0.194 0.000 1.034 72 S CB 1.089 64.174 63.200 -0.193 0.000 0.879 72 S HN 0.431 nan 8.310 nan 0.000 0.528 73 R N 2.273 122.675 120.500 -0.164 0.000 2.390 73 R HA 0.331 4.671 4.340 -0.001 0.000 0.291 73 R C -0.382 175.864 176.300 -0.089 0.000 1.070 73 R CA -0.377 55.664 56.100 -0.098 0.000 1.014 73 R CB -0.210 30.051 30.300 -0.065 0.000 1.007 73 R HN 0.786 nan 8.270 nan 0.000 0.466 74 N N 3.664 122.334 118.700 -0.050 0.000 2.706 74 N HA 0.171 4.911 4.740 -0.001 0.000 0.240 74 N C 0.355 175.869 175.510 0.007 0.000 1.039 74 N CA -0.154 52.887 53.050 -0.015 0.000 0.888 74 N CB 0.480 38.961 38.487 -0.010 0.000 1.128 74 N HN 0.511 nan 8.380 nan 0.000 0.512 75 L N 0.684 121.923 121.223 0.026 0.000 2.221 75 L HA 0.074 4.413 4.340 -0.001 0.000 0.202 75 L C 1.879 178.830 176.870 0.134 0.000 1.074 75 L CA 0.442 55.320 54.840 0.064 0.000 0.795 75 L CB -0.193 41.869 42.059 0.006 0.000 0.960 75 L HN 0.481 nan 8.230 nan 0.000 0.458 76 c N -0.103 118.608 118.600 0.186 0.000 2.453 76 c HA -0.006 4.563 4.570 -0.001 0.000 0.277 76 c C 1.169 175.313 174.090 0.090 0.000 1.262 76 c CA -0.004 56.421 56.329 0.159 0.000 1.718 76 c CB -0.913 41.703 42.510 0.176 0.000 2.031 76 c HN 0.673 nan 8.230 nan 0.000 0.480 77 N N 0.713 119.453 118.700 0.067 0.000 2.780 77 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 77 N C -0.544 174.981 175.510 0.025 0.000 1.102 77 N CA 1.338 54.409 53.050 0.035 0.000 0.697 77 N CB -1.706 36.799 38.487 0.031 0.000 1.028 77 N HN 0.783 nan 8.380 nan 0.000 0.554 78 I N -3.263 117.323 120.570 0.025 0.000 2.846 78 I HA 0.728 4.897 4.170 -0.001 0.000 0.307 78 I C -2.417 173.689 176.117 -0.019 0.000 1.053 78 I CA -2.327 58.978 61.300 0.009 0.000 1.050 78 I CB 2.400 40.411 38.000 0.017 0.000 1.239 78 I HN -0.281 nan 8.210 nan 0.000 0.439 79 P HA 0.150 nan 4.420 nan 0.000 0.276 79 P C 0.341 177.579 177.300 -0.103 0.000 1.230 79 P CA -0.221 62.841 63.100 -0.063 0.000 0.776 79 P CB 1.263 32.938 31.700 -0.042 0.000 0.888 80 c N 1.916 120.389 118.600 -0.212 0.000 2.419 80 c HA -0.125 4.444 4.570 -0.001 0.000 0.281 80 c C 2.963 176.913 174.090 -0.234 0.000 1.336 80 c CA 1.739 57.840 56.329 -0.380 0.000 1.770 80 c CB -1.833 40.075 42.510 -1.004 0.000 1.929 80 c HN 0.728 nan 8.230 nan 0.000 0.509 81 S N 1.795 117.411 115.700 -0.140 0.000 2.419 81 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 81 S C 1.912 176.512 174.600 -0.000 0.000 1.016 81 S CA 1.368 59.551 58.200 -0.029 0.000 0.974 81 S CB -0.429 62.762 63.200 -0.015 0.000 0.786 81 S HN 0.626 nan 8.310 nan 0.000 0.492 82 A N 2.073 124.882 122.820 -0.017 0.000 1.972 82 A HA 0.132 4.452 4.320 -0.001 0.000 0.219 82 A C 2.266 179.860 177.584 0.018 0.000 1.169 82 A CA 1.382 53.421 52.037 0.003 0.000 0.635 82 A CB -0.829 18.170 19.000 -0.002 0.000 0.810 82 A HN 0.598 nan 8.150 nan 0.000 0.446 83 L N -0.998 120.236 121.223 0.019 0.000 2.131 83 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 83 L C 2.103 179.021 176.870 0.079 0.000 1.092 83 L CA 0.830 55.701 54.840 0.051 0.000 0.759 83 L CB -0.469 41.639 42.059 0.082 0.000 0.903 83 L HN 0.342 nan 8.230 nan 0.000 0.435 84 L N -1.049 120.226 121.223 0.086 0.000 2.509 84 L HA 0.054 4.394 4.340 -0.001 0.000 0.222 84 L C 1.514 178.430 176.870 0.077 0.000 1.123 84 L CA -0.281 54.619 54.840 0.099 0.000 0.856 84 L CB -0.111 42.017 42.059 0.115 0.000 0.985 84 L HN 0.131 nan 8.230 nan 0.000 0.456 85 S N 0.009 115.744 115.700 0.059 0.000 2.558 85 S HA -0.090 4.380 4.470 -0.001 0.000 0.287 85 S C 1.641 176.279 174.600 0.064 0.000 1.321 85 S CA 0.263 58.494 58.200 0.051 0.000 1.048 85 S CB 0.891 64.114 63.200 0.038 0.000 0.844 85 S HN 0.414 nan 8.310 nan 0.000 0.512 86 S N 2.223 117.957 115.700 0.058 0.000 2.419 86 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 86 S C 0.391 175.038 174.600 0.079 0.000 1.019 86 S CA 1.073 59.312 58.200 0.065 0.000 0.982 86 S CB -0.381 62.839 63.200 0.034 0.000 0.789 86 S HN 0.813 nan 8.310 nan 0.000 0.490 87 D N 1.116 121.553 120.400 0.062 0.000 2.329 87 D HA 0.317 4.956 4.640 -0.001 0.000 0.232 87 D C 1.350 177.680 176.300 0.050 0.000 1.088 87 D CA -0.680 53.358 54.000 0.063 0.000 0.835 87 D CB 0.891 41.723 40.800 0.053 0.000 1.078 87 D HN 0.387 nan 8.370 nan 0.000 0.495 88 I N 0.817 121.414 120.570 0.045 0.000 2.423 88 I HA -0.228 3.942 4.170 -0.001 0.000 0.254 88 I C 1.450 177.515 176.117 -0.087 0.000 1.151 88 I CA 0.844 62.124 61.300 -0.034 0.000 1.421 88 I CB -0.802 37.172 38.000 -0.044 0.000 1.079 88 I HN 0.191 nan 8.210 nan 0.000 0.431 89 T N 1.815 116.395 114.554 0.043 0.000 2.680 89 T HA -0.302 4.047 4.350 -0.001 0.000 0.268 89 T C 2.124 176.853 174.700 0.048 0.000 1.033 89 T CA 2.161 64.368 62.100 0.179 0.000 1.152 89 T CB -0.614 68.355 68.868 0.168 0.000 0.859 89 T HN 0.672 nan 8.240 nan 0.000 0.452 90 A N 1.835 124.662 122.820 0.012 0.000 1.841 90 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 90 A C 2.629 180.196 177.584 -0.029 0.000 1.199 90 A CA 2.332 54.370 52.037 0.001 0.000 0.621 90 A CB -1.212 17.794 19.000 0.009 0.000 0.835 90 A HN 0.510 nan 8.150 nan 0.000 0.445 91 S N 0.082 115.753 115.700 -0.049 0.000 2.378 91 S HA -0.247 4.223 4.470 -0.001 0.000 0.229 91 S C 1.880 176.422 174.600 -0.097 0.000 1.052 91 S CA 1.955 60.121 58.200 -0.056 0.000 1.084 91 S CB -1.278 61.885 63.200 -0.063 0.000 0.950 91 S HN 0.448 nan 8.310 nan 0.000 0.440 92 V N 3.468 123.272 119.914 -0.183 0.000 2.250 92 V HA -0.287 3.832 4.120 -0.001 0.000 0.250 92 V C 2.240 178.242 176.094 -0.153 0.000 1.060 92 V CA 2.034 64.189 62.300 -0.242 0.000 1.030 92 V CB -1.142 30.436 31.823 -0.409 0.000 0.643 92 V HN 0.431 nan 8.190 nan 0.000 0.445 93 N N -0.564 118.087 118.700 -0.082 0.000 2.137 93 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 93 N C 1.667 177.163 175.510 -0.024 0.000 1.017 93 N CA 2.011 55.038 53.050 -0.037 0.000 0.859 93 N CB -0.578 37.911 38.487 0.003 0.000 1.002 93 N HN 0.588 nan 8.380 nan 0.000 0.428 94 c N 0.050 118.637 118.600 -0.022 0.000 2.799 94 c HA 0.456 5.026 4.570 -0.001 0.000 0.267 94 c C 2.455 176.508 174.090 -0.062 0.000 1.257 94 c CA -0.090 56.239 56.329 0.000 0.000 1.702 94 c CB -1.093 41.442 42.510 0.043 0.000 1.934 94 c HN 0.422 nan 8.230 nan 0.000 0.594 95 A N 1.175 123.951 122.820 -0.074 0.000 1.897 95 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 95 A C 2.125 179.697 177.584 -0.020 0.000 1.181 95 A CA 1.330 53.333 52.037 -0.056 0.000 0.620 95 A CB -0.411 18.555 19.000 -0.056 0.000 0.821 95 A HN 0.673 nan 8.150 nan 0.000 0.443 96 K N 0.501 120.868 120.400 -0.054 0.000 2.059 96 K HA -0.229 4.090 4.320 -0.001 0.000 0.212 96 K C 1.943 178.638 176.600 0.159 0.000 1.050 96 K CA 1.982 58.291 56.287 0.037 0.000 0.927 96 K CB -0.275 32.180 32.500 -0.075 0.000 0.714 96 K HN 0.485 nan 8.250 nan 0.000 0.447 97 K N 0.811 121.265 120.400 0.091 0.000 2.057 97 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 97 K C 2.110 178.748 176.600 0.063 0.000 1.049 97 K CA 1.465 57.815 56.287 0.106 0.000 0.931 97 K CB -0.298 32.269 32.500 0.113 0.000 0.714 97 K HN 0.105 nan 8.250 nan 0.000 0.440 98 I N 1.516 122.027 120.570 -0.098 0.000 2.423 98 I HA -0.243 3.926 4.170 -0.001 0.000 0.254 98 I C 2.295 178.409 176.117 -0.006 0.000 1.151 98 I CA 0.933 62.074 61.300 -0.265 0.000 1.421 98 I CB -0.444 37.199 38.000 -0.595 0.000 1.079 98 I HN 0.057 nan 8.210 nan 0.000 0.431 99 V N -3.561 116.424 119.914 0.117 0.000 2.719 99 V HA -0.113 4.007 4.120 -0.001 0.000 0.252 99 V C 2.294 178.477 176.094 0.149 0.000 1.065 99 V CA 1.688 64.082 62.300 0.157 0.000 1.086 99 V CB -0.414 31.539 31.823 0.216 0.000 0.700 99 V HN 0.326 nan 8.190 nan 0.000 0.467 100 S N 0.861 116.648 115.700 0.145 0.000 2.442 100 S HA -0.236 4.233 4.470 -0.001 0.000 0.236 100 S C 1.713 176.374 174.600 0.102 0.000 1.007 100 S CA 1.611 59.882 58.200 0.119 0.000 0.965 100 S CB -0.848 62.425 63.200 0.121 0.000 0.773 100 S HN 0.816 nan 8.310 nan 0.000 0.504 101 D N 0.141 120.608 120.400 0.113 0.000 2.354 101 D HA -0.014 4.625 4.640 -0.001 0.000 0.216 101 D C 1.409 177.744 176.300 0.060 0.000 0.970 101 D CA 1.431 55.498 54.000 0.112 0.000 0.905 101 D CB -0.458 40.442 40.800 0.167 0.000 0.903 101 D HN 0.552 nan 8.370 nan 0.000 0.508 102 G N -0.302 108.536 108.800 0.064 0.000 2.258 102 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.233 102 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.233 102 G C 1.301 176.234 174.900 0.055 0.000 1.006 102 G CA 0.319 45.452 45.100 0.054 0.000 0.620 102 G HN 0.337 nan 8.290 nan 0.000 0.511 103 N N 1.777 120.500 118.700 0.039 0.000 2.424 103 N HA 0.283 5.023 4.740 -0.001 0.000 0.178 103 N C 1.773 177.317 175.510 0.057 0.000 1.060 103 N CA 1.929 55.004 53.050 0.042 0.000 0.901 103 N CB 0.055 38.548 38.487 0.010 0.000 0.979 103 N HN 1.513 nan 8.380 nan 0.000 0.451 104 G N 1.605 110.439 108.800 0.056 0.000 2.569 104 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.259 104 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.259 104 G C 0.916 175.753 174.900 -0.105 0.000 1.263 104 G CA 0.336 45.434 45.100 -0.004 0.000 0.928 104 G HN 0.226 nan 8.290 nan 0.000 0.572 105 M N 1.019 120.287 119.600 -0.553 0.000 2.426 105 M HA -0.068 4.412 4.480 -0.001 0.000 0.261 105 M C 1.763 177.943 176.300 -0.201 0.000 1.068 105 M CA 1.388 56.121 55.300 -0.944 0.000 1.066 105 M CB -0.401 30.597 32.600 -2.670 0.000 1.399 105 M HN 0.450 nan 8.290 nan 0.000 0.449 106 N N 0.426 119.163 118.700 0.062 0.000 2.551 106 N HA 0.060 4.800 4.740 -0.001 0.000 0.199 106 N C 1.077 176.665 175.510 0.130 0.000 1.277 106 N CA 0.544 53.745 53.050 0.251 0.000 0.870 106 N CB 0.228 38.833 38.487 0.197 0.000 1.028 106 N HN 0.365 nan 8.380 nan 0.000 0.452 107 A N -0.520 122.341 122.820 0.069 0.000 2.063 107 A HA 0.089 4.408 4.320 -0.001 0.000 0.211 107 A C 0.640 178.054 177.584 -0.284 0.000 1.177 107 A CA -0.147 51.758 52.037 -0.219 0.000 0.759 107 A CB 0.156 18.820 19.000 -0.560 0.000 0.857 107 A HN 0.225 nan 8.150 nan 0.000 0.468 108 W N 0.399 121.699 121.300 0.000 0.000 2.351 108 W HA 0.363 5.023 4.660 -0.001 0.000 0.311 108 W C 0.794 177.394 176.519 0.136 0.000 1.168 108 W CA -0.549 56.830 57.345 0.056 0.000 1.200 108 W CB 1.416 30.889 29.460 0.021 0.000 1.221 108 W HN 0.003 nan 8.180 nan 0.000 0.519 109 V N 3.297 123.375 119.914 0.275 0.000 2.283 109 V HA -0.277 3.842 4.120 -0.001 0.000 0.243 109 V C 2.136 178.336 176.094 0.176 0.000 1.039 109 V CA 2.381 64.790 62.300 0.181 0.000 1.016 109 V CB -1.328 30.563 31.823 0.113 0.000 0.650 109 V HN 0.745 nan 8.190 nan 0.000 0.449 110 A N -0.153 122.796 122.820 0.215 0.000 1.834 110 A HA -0.302 4.018 4.320 -0.001 0.000 0.216 110 A C 1.994 179.655 177.584 0.129 0.000 1.203 110 A CA 2.141 54.261 52.037 0.139 0.000 0.621 110 A CB -1.322 17.812 19.000 0.223 0.000 0.841 110 A HN 0.700 nan 8.150 nan 0.000 0.446 111 W N 1.012 122.343 121.300 0.050 0.000 2.292 111 W HA -0.288 4.371 4.660 -0.001 0.000 0.304 111 W C 2.414 178.905 176.519 -0.046 0.000 1.228 111 W CA 2.811 60.132 57.345 -0.040 0.000 1.241 111 W CB -0.133 29.229 29.460 -0.162 0.000 1.142 111 W HN 0.399 nan 8.180 nan 0.000 0.520 112 R N 0.232 120.786 120.500 0.090 0.000 2.078 112 R HA -0.156 4.184 4.340 -0.001 0.000 0.224 112 R C 1.627 177.775 176.300 -0.254 0.000 1.149 112 R CA 1.784 57.769 56.100 -0.192 0.000 0.916 112 R CB -1.230 29.164 30.300 0.155 0.000 0.821 112 R HN 0.051 nan 8.270 nan 0.000 0.434 113 N N 0.633 119.266 118.700 -0.111 0.000 2.501 113 N HA -0.019 4.720 4.740 -0.001 0.000 0.195 113 N C 0.531 175.940 175.510 -0.168 0.000 1.213 113 N CA 0.582 53.559 53.050 -0.121 0.000 0.864 113 N CB 0.317 38.766 38.487 -0.065 0.000 0.999 113 N HN 0.360 nan 8.380 nan 0.000 0.454 114 R N -2.467 117.899 120.500 -0.224 0.000 2.637 114 R HA 0.260 4.600 4.340 -0.001 0.000 0.262 114 R C 0.752 176.904 176.300 -0.248 0.000 0.959 114 R CA -0.014 55.923 56.100 -0.273 0.000 1.061 114 R CB 0.272 30.310 30.300 -0.437 0.000 1.610 114 R HN 0.105 nan 8.270 nan 0.000 0.548 115 c N 1.105 119.480 118.600 -0.376 0.000 3.270 115 c HA 0.273 4.843 4.570 -0.001 0.000 0.369 115 c C 0.584 174.336 174.090 -0.563 0.000 1.326 115 c CA -0.157 55.926 56.329 -0.410 0.000 1.846 115 c CB 0.186 42.399 42.510 -0.494 0.000 2.534 115 c HN 0.209 nan 8.230 nan 0.000 0.649 116 K N 0.730 120.651 120.400 -0.799 0.000 2.219 116 K HA 0.410 4.729 4.320 -0.001 0.000 0.258 116 K C 1.127 177.567 176.600 -0.268 0.000 1.008 116 K CA 0.915 56.837 56.287 -0.609 0.000 0.928 116 K CB 0.018 32.114 32.500 -0.673 0.000 0.983 116 K HN 0.303 nan 8.250 nan 0.000 0.484 117 G N 0.861 109.570 108.800 -0.151 0.000 2.225 117 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.267 117 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.267 117 G C 0.249 175.133 174.900 -0.026 0.000 1.024 117 G CA 0.939 45.997 45.100 -0.070 0.000 0.784 117 G HN 0.794 nan 8.290 nan 0.000 0.507 118 T N -3.373 111.184 114.554 0.005 0.000 2.844 118 T HA 0.590 4.939 4.350 -0.001 0.000 0.274 118 T C -0.275 174.488 174.700 0.105 0.000 0.991 118 T CA 0.158 62.301 62.100 0.071 0.000 0.983 118 T CB 2.108 71.068 68.868 0.154 0.000 1.310 118 T HN 0.069 nan 8.240 nan 0.000 0.596 119 D N 1.028 121.512 120.400 0.139 0.000 2.468 119 D HA 0.243 4.883 4.640 -0.001 0.000 0.218 119 D C 1.644 178.100 176.300 0.259 0.000 1.155 119 D CA -0.527 53.557 54.000 0.140 0.000 0.924 119 D CB 0.220 41.077 40.800 0.095 0.000 1.029 119 D HN 0.506 nan 8.370 nan 0.000 0.515 120 V N 2.083 122.134 119.914 0.228 0.000 2.490 120 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 120 V C 1.874 178.135 176.094 0.279 0.000 1.061 120 V CA 1.572 64.019 62.300 0.245 0.000 1.064 120 V CB -0.946 30.950 31.823 0.121 0.000 0.670 120 V HN 0.553 nan 8.190 nan 0.000 0.461 121 Q N 0.291 120.214 119.800 0.204 0.000 2.444 121 Q HA 0.238 4.578 4.340 -0.001 0.000 0.206 121 Q C 1.960 178.065 176.000 0.175 0.000 0.948 121 Q CA 0.650 56.557 55.803 0.173 0.000 0.946 121 Q CB -0.033 28.775 28.738 0.118 0.000 1.027 121 Q HN 0.756 nan 8.270 nan 0.000 0.513 122 A N -0.268 122.676 122.820 0.208 0.000 1.930 122 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 122 A C 1.155 178.798 177.584 0.097 0.000 1.176 122 A CA 0.390 52.490 52.037 0.105 0.000 0.632 122 A CB -0.748 18.269 19.000 0.028 0.000 0.819 122 A HN 0.625 nan 8.150 nan 0.000 0.445 123 W N 0.715 122.044 121.300 0.047 0.000 2.387 123 W HA -0.071 4.588 4.660 -0.001 0.000 0.272 123 W C 1.757 178.295 176.519 0.032 0.000 1.224 123 W CA 1.313 58.687 57.345 0.047 0.000 1.210 123 W CB -0.271 29.223 29.460 0.057 0.000 1.125 123 W HN 0.530 nan 8.180 nan 0.000 0.572 124 I N -0.454 120.266 120.570 0.250 0.000 3.956 124 I HA 0.312 4.481 4.170 -0.001 0.000 0.333 124 I C 1.174 177.346 176.117 0.091 0.000 1.302 124 I CA -0.562 60.828 61.300 0.149 0.000 1.122 124 I CB -0.413 37.667 38.000 0.134 0.000 1.013 124 I HN -0.270 nan 8.210 nan 0.000 0.405 125 R N 1.481 122.028 120.500 0.078 0.000 2.707 125 R HA 0.633 4.973 4.340 -0.001 0.000 0.270 125 R C 1.025 177.342 176.300 0.029 0.000 1.083 125 R CA 0.636 56.763 56.100 0.045 0.000 1.182 125 R CB 0.096 30.416 30.300 0.033 0.000 1.084 125 R HN 0.279 nan 8.270 nan 0.000 0.528 126 G N -0.532 108.281 108.800 0.021 0.000 2.267 126 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.257 126 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.257 126 G C 0.127 175.035 174.900 0.015 0.000 0.998 126 G CA 0.271 45.379 45.100 0.014 0.000 0.620 126 G HN 0.813 nan 8.290 nan 0.000 0.529 127 c N 0.267 118.879 118.600 0.019 0.000 2.500 127 c HA 0.738 5.308 4.570 -0.001 0.000 0.367 127 c C 1.039 175.139 174.090 0.016 0.000 1.283 127 c CA -0.562 55.778 56.329 0.017 0.000 2.456 127 c CB 1.099 43.621 42.510 0.020 0.000 2.457 127 c HN 0.569 nan 8.230 nan 0.000 0.632 128 R N 1.131 121.638 120.500 0.011 0.000 2.239 128 R HA 0.608 4.948 4.340 -0.001 0.000 0.332 128 R C -0.999 175.306 176.300 0.008 0.000 0.988 128 R CA -0.308 55.797 56.100 0.009 0.000 0.859 128 R CB 0.033 30.337 30.300 0.007 0.000 1.148 128 R HN 0.533 nan 8.270 nan 0.000 0.482 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502