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 2dqe_1_Y 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 0.000 176.617 176.600 0.028 0.000 0.988 1 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 2 V N 4.783 124.696 119.914 -0.003 0.000 2.334 2 V HA 0.437 4.557 4.120 0.000 0.000 0.281 2 V C -0.338 175.784 176.094 0.047 0.000 1.016 2 V CA -0.617 61.742 62.300 0.099 0.000 0.832 2 V CB 0.480 32.358 31.823 0.092 0.000 0.999 2 V HN 0.558 nan 8.190 nan 0.000 0.439 3 F N 2.562 122.532 119.950 0.035 0.000 2.410 3 F HA 0.570 5.097 4.527 0.000 0.000 0.334 3 F C 1.303 177.008 175.800 -0.157 0.000 1.134 3 F CA 0.535 58.487 58.000 -0.081 0.000 1.227 3 F CB 0.853 39.752 39.000 -0.168 0.000 1.194 3 F HN 0.553 nan 8.300 nan 0.000 0.571 4 G N 1.626 110.428 108.800 0.004 0.000 2.476 4 G HA2 0.235 4.196 3.960 0.000 0.000 0.286 4 G HA3 0.235 4.196 3.960 0.000 0.000 0.286 4 G C 0.734 175.461 174.900 -0.289 0.000 1.177 4 G CA -0.605 44.453 45.100 -0.070 0.000 0.870 4 G HN 0.768 nan 8.290 nan 0.000 0.528 5 R N -0.070 120.249 120.500 -0.302 0.000 2.080 5 R HA -0.133 4.207 4.340 0.000 0.000 0.236 5 R C 2.323 178.515 176.300 -0.180 0.000 1.137 5 R CA 2.202 58.075 56.100 -0.378 0.000 0.943 5 R CB -0.649 29.688 30.300 0.062 0.000 0.846 5 R HN 0.534 nan 8.270 nan 0.000 0.431 6 c N 0.599 119.163 118.600 -0.060 0.000 2.435 6 c HA -0.025 4.546 4.570 0.000 0.000 0.279 6 c C 2.533 176.618 174.090 -0.009 0.000 1.321 6 c CA 0.770 57.090 56.329 -0.014 0.000 1.752 6 c CB -0.764 41.749 42.510 0.005 0.000 1.959 6 c HN 0.663 nan 8.230 nan 0.000 0.500 7 E N 0.642 120.843 120.200 0.001 0.000 2.085 7 E HA -0.253 4.097 4.350 0.000 0.000 0.194 7 E C 2.025 178.712 176.600 0.146 0.000 0.994 7 E CA 1.208 57.661 56.400 0.088 0.000 0.801 7 E CB -0.182 29.584 29.700 0.109 0.000 0.743 7 E HN 0.508 nan 8.360 nan 0.000 0.453 8 L N 0.674 121.907 121.223 0.016 0.000 2.109 8 L HA 0.007 4.347 4.340 0.000 0.000 0.207 8 L C 2.274 179.042 176.870 -0.170 0.000 1.086 8 L CA 1.942 56.625 54.840 -0.262 0.000 0.760 8 L CB -0.646 41.086 42.059 -0.545 0.000 0.910 8 L HN 0.196 nan 8.230 nan 0.000 0.437 9 A N -0.341 122.427 122.820 -0.087 0.000 1.883 9 A HA -0.178 4.143 4.320 0.000 0.000 0.217 9 A C 2.454 180.039 177.584 0.001 0.000 1.186 9 A CA 2.005 54.034 52.037 -0.012 0.000 0.624 9 A CB -1.206 17.816 19.000 0.037 0.000 0.822 9 A HN 0.552 nan 8.150 nan 0.000 0.444 10 A N -0.327 122.501 122.820 0.012 0.000 1.902 10 A HA 0.181 4.501 4.320 0.000 0.000 0.217 10 A C 2.511 180.115 177.584 0.035 0.000 1.181 10 A CA 2.093 54.147 52.037 0.027 0.000 0.623 10 A CB -1.000 18.022 19.000 0.037 0.000 0.818 10 A HN 1.065 nan 8.150 nan 0.000 0.443 11 A N -0.454 122.392 122.820 0.044 0.000 1.877 11 A HA -0.116 4.204 4.320 0.000 0.000 0.216 11 A C 2.253 179.883 177.584 0.076 0.000 1.186 11 A CA 1.806 53.897 52.037 0.090 0.000 0.620 11 A CB -0.550 18.495 19.000 0.076 0.000 0.822 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 M N -0.904 118.661 119.600 -0.059 0.000 2.229 12 M HA -0.127 4.353 4.480 0.000 0.000 0.264 12 M C 2.220 178.490 176.300 -0.050 0.000 1.063 12 M CA 1.788 57.027 55.300 -0.102 0.000 1.114 12 M CB -0.257 32.253 32.600 -0.149 0.000 1.387 12 M HN 0.474 nan 8.290 nan 0.000 0.420 13 K N 0.644 121.038 120.400 -0.011 0.000 2.097 13 K HA -0.170 4.150 4.320 0.000 0.000 0.205 13 K C 2.114 178.704 176.600 -0.016 0.000 1.050 13 K CA 1.242 57.528 56.287 -0.002 0.000 0.938 13 K CB -0.000 32.510 32.500 0.018 0.000 0.718 13 K HN 0.160 nan 8.250 nan 0.000 0.442 14 R N -0.376 120.116 120.500 -0.012 0.000 2.115 14 R HA -0.092 4.248 4.340 0.000 0.000 0.230 14 R C 1.244 177.441 176.300 -0.171 0.000 1.111 14 R CA 1.244 57.301 56.100 -0.073 0.000 0.976 14 R CB -0.034 30.230 30.300 -0.060 0.000 0.870 14 R HN 0.352 nan 8.270 nan 0.000 0.445 15 H N -0.816 118.186 119.070 -0.113 0.000 2.555 15 H HA 0.123 4.679 4.556 0.000 0.000 0.283 15 H C 0.469 175.679 175.328 -0.197 0.000 1.037 15 H CA 0.666 56.621 56.048 -0.156 0.000 1.169 15 H CB 0.508 30.151 29.762 -0.198 0.000 1.375 15 H HN 0.554 nan 8.280 nan 0.000 0.582 16 G N 1.464 110.215 108.800 -0.083 0.000 2.246 16 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 16 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 16 G C 0.738 175.565 174.900 -0.122 0.000 1.055 16 G CA 0.178 45.233 45.100 -0.076 0.000 0.851 16 G HN 0.462 nan 8.290 nan 0.000 0.500 17 L N -0.261 120.850 121.223 -0.188 0.000 2.700 17 L HA 0.240 4.580 4.340 0.000 0.000 0.234 17 L C 0.822 177.700 176.870 0.013 0.000 1.156 17 L CA -0.237 54.414 54.840 -0.314 0.000 0.946 17 L CB 0.382 41.988 42.059 -0.755 0.000 1.216 17 L HN 0.207 nan 8.230 nan 0.000 0.493 18 D N 1.459 121.901 120.400 0.069 0.000 2.393 18 D HA 0.013 4.653 4.640 0.000 0.000 0.232 18 D C 0.155 176.554 176.300 0.166 0.000 1.192 18 D CA 0.034 54.115 54.000 0.136 0.000 0.882 18 D CB 0.368 41.220 40.800 0.088 0.000 1.038 18 D HN 0.103 nan 8.370 nan 0.000 0.499 19 N N 3.402 122.244 118.700 0.236 0.000 2.861 19 N HA -0.272 4.468 4.740 0.000 0.000 0.247 19 N C -1.440 174.204 175.510 0.224 0.000 1.117 19 N CA 0.200 53.373 53.050 0.204 0.000 0.703 19 N CB -2.151 36.406 38.487 0.117 0.000 1.052 19 N HN 0.437 nan 8.380 nan 0.000 0.555 20 Y N 1.895 122.315 120.300 0.201 0.000 2.393 20 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 20 Y C 0.711 176.766 175.900 0.260 0.000 1.029 20 Y CA -0.245 57.951 58.100 0.160 0.000 1.239 20 Y CB 0.534 39.031 38.460 0.061 0.000 1.170 20 Y HN 0.175 nan 8.280 nan 0.000 0.515 21 R N 4.503 124.790 120.500 -0.355 0.000 3.301 21 R HA -0.210 4.130 4.340 0.000 0.000 0.249 21 R C 0.989 177.299 176.300 0.016 0.000 0.964 21 R CA 0.942 56.926 56.100 -0.193 0.000 0.653 21 R CB -2.222 27.946 30.300 -0.220 0.000 1.043 21 R HN 1.403 nan 8.270 nan 0.000 0.454 22 G N -1.676 107.114 108.800 -0.017 0.000 2.162 22 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 22 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 22 G C -0.310 174.471 174.900 -0.200 0.000 0.976 22 G CA 0.535 45.566 45.100 -0.116 0.000 0.655 22 G HN 0.424 nan 8.290 nan 0.000 0.533 23 Y N 1.989 122.372 120.300 0.139 0.000 2.334 23 Y HA 0.545 5.095 4.550 0.000 0.000 0.336 23 Y C 1.065 177.097 175.900 0.220 0.000 0.960 23 Y CA -0.373 57.808 58.100 0.134 0.000 1.164 23 Y CB 1.487 39.992 38.460 0.075 0.000 1.155 23 Y HN 0.359 nan 8.280 nan 0.000 0.478 24 S N 2.503 118.363 115.700 0.266 0.000 2.579 24 S HA 0.023 4.494 4.470 0.000 0.000 0.275 24 S C 1.170 175.958 174.600 0.312 0.000 1.345 24 S CA -0.759 57.587 58.200 0.243 0.000 1.031 24 S CB 0.884 64.186 63.200 0.169 0.000 0.892 24 S HN 0.773 nan 8.310 nan 0.000 0.529 25 L N 2.952 124.354 121.223 0.297 0.000 2.051 25 L HA -0.007 4.333 4.340 0.000 0.000 0.214 25 L C 2.437 179.482 176.870 0.292 0.000 1.076 25 L CA 2.537 57.574 54.840 0.328 0.000 0.758 25 L CB -1.527 40.655 42.059 0.204 0.000 0.890 25 L HN 1.005 nan 8.230 nan 0.000 0.433 26 G N -0.872 108.073 108.800 0.241 0.000 2.475 26 G HA2 -0.345 3.615 3.960 0.000 0.000 0.220 26 G HA3 -0.345 3.615 3.960 0.000 0.000 0.220 26 G C 1.501 176.516 174.900 0.192 0.000 1.125 26 G CA 0.922 46.181 45.100 0.264 0.000 0.755 26 G HN 0.506 nan 8.290 nan 0.000 0.565 27 N N 0.270 119.040 118.700 0.116 0.000 2.104 27 N HA -0.127 4.613 4.740 0.000 0.000 0.190 27 N C 1.981 177.320 175.510 -0.286 0.000 1.024 27 N CA 1.402 54.436 53.050 -0.027 0.000 0.853 27 N CB -0.313 38.053 38.487 -0.201 0.000 1.008 27 N HN 0.624 nan 8.380 nan 0.000 0.424 28 W N 1.007 122.255 121.300 -0.088 0.000 2.418 28 W HA 0.005 4.665 4.660 0.000 0.000 0.292 28 W C 2.357 178.767 176.519 -0.182 0.000 1.213 28 W CA -0.040 57.163 57.345 -0.238 0.000 1.283 28 W CB -0.765 28.549 29.460 -0.243 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.288 119.696 119.914 0.116 0.000 2.307 29 V HA -0.334 3.787 4.120 0.000 0.000 0.245 29 V C 2.201 178.234 176.094 -0.102 0.000 1.045 29 V CA 1.775 64.136 62.300 0.102 0.000 1.024 29 V CB -1.236 30.713 31.823 0.209 0.000 0.651 29 V HN 0.424 nan 8.190 nan 0.000 0.449 30 c N 0.376 118.760 118.600 -0.360 0.000 2.429 30 c HA -0.102 4.468 4.570 0.000 0.000 0.277 30 c C 3.099 176.986 174.090 -0.337 0.000 1.262 30 c CA 0.873 56.702 56.329 -0.833 0.000 1.733 30 c CB -1.217 40.898 42.510 -0.659 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.428 123.164 122.820 -0.139 0.000 1.883 31 A HA 0.051 4.372 4.320 0.000 0.000 0.217 31 A C 2.490 179.971 177.584 -0.172 0.000 1.186 31 A CA 2.391 54.369 52.037 -0.097 0.000 0.624 31 A CB -1.249 17.535 19.000 -0.360 0.000 0.822 31 A HN 0.858 nan 8.150 nan 0.000 0.444 32 A N -0.122 122.587 122.820 -0.184 0.000 1.933 32 A HA -0.165 4.155 4.320 0.000 0.000 0.218 32 A C 2.059 179.427 177.584 -0.361 0.000 1.175 32 A CA 2.444 54.398 52.037 -0.137 0.000 0.628 32 A CB -0.430 18.598 19.000 0.047 0.000 0.814 32 A HN 0.504 nan 8.150 nan 0.000 0.444 33 K N -0.502 119.478 120.400 -0.701 0.000 2.032 33 K HA -0.115 4.205 4.320 0.000 0.000 0.209 33 K C 1.251 177.240 176.600 -1.017 0.000 1.048 33 K CA 1.999 57.439 56.287 -1.412 0.000 0.927 33 K CB -0.642 30.868 32.500 -1.651 0.000 0.712 33 K HN 0.384 nan 8.250 nan 0.000 0.441 34 F N 0.856 120.564 119.950 -0.404 0.000 2.664 34 F HA 0.156 4.683 4.527 0.000 0.000 0.296 34 F C 2.050 177.771 175.800 -0.130 0.000 1.125 34 F CA 0.425 58.289 58.000 -0.227 0.000 1.444 34 F CB 0.122 39.012 39.000 -0.182 0.000 1.114 34 F HN 0.064 nan 8.300 nan 0.000 0.576 35 E N -0.310 119.888 120.200 -0.004 0.000 2.086 35 E HA -0.039 4.311 4.350 0.000 0.000 0.190 35 E C 1.910 178.511 176.600 0.001 0.000 0.975 35 E CA 1.544 57.973 56.400 0.049 0.000 0.813 35 E CB -0.187 29.561 29.700 0.081 0.000 0.768 35 E HN 0.381 nan 8.360 nan 0.000 0.457 36 S N -0.769 114.886 115.700 -0.074 0.000 2.787 36 S HA 0.097 4.567 4.470 0.000 0.000 0.255 36 S C 0.401 174.935 174.600 -0.111 0.000 1.051 36 S CA 0.223 58.392 58.200 -0.053 0.000 1.124 36 S CB 0.191 63.394 63.200 0.005 0.000 1.104 36 S HN 0.099 nan 8.310 nan 0.000 0.623 37 N N 1.089 119.615 118.700 -0.289 0.000 2.754 37 N HA -0.219 4.521 4.740 0.000 0.000 0.248 37 N C -0.393 174.988 175.510 -0.216 0.000 1.093 37 N CA 0.865 53.671 53.050 -0.407 0.000 0.699 37 N CB -2.434 35.934 38.487 -0.198 0.000 1.016 37 N HN 0.552 nan 8.380 nan 0.000 0.552 38 F N -3.969 115.955 119.950 -0.043 0.000 3.006 38 F HA -0.286 4.241 4.527 0.000 0.000 0.289 38 F C 0.806 176.670 175.800 0.106 0.000 0.772 38 F CA 0.873 58.888 58.000 0.025 0.000 1.162 38 F CB -2.155 36.889 39.000 0.074 0.000 1.382 38 F HN 0.494 nan 8.300 nan 0.000 0.406 39 N N 0.922 119.741 118.700 0.199 0.000 2.439 39 N HA 0.301 5.041 4.740 0.000 0.000 0.249 39 N C 1.135 176.734 175.510 0.148 0.000 1.003 39 N CA 0.579 53.726 53.050 0.162 0.000 0.942 39 N CB 1.107 39.648 38.487 0.091 0.000 1.115 39 N HN 0.206 nan 8.380 nan 0.000 0.505 40 T N 0.582 115.246 114.554 0.183 0.000 2.962 40 T HA -0.094 4.256 4.350 0.000 0.000 0.270 40 T C 0.856 175.625 174.700 0.115 0.000 1.088 40 T CA 1.019 63.213 62.100 0.157 0.000 1.127 40 T CB -0.006 68.978 68.868 0.193 0.000 0.883 40 T HN 0.424 nan 8.240 nan 0.000 0.493 41 Q N 0.847 120.705 119.800 0.097 0.000 2.319 41 Q HA 0.493 4.834 4.340 0.000 0.000 0.202 41 Q C 0.876 176.918 176.000 0.071 0.000 0.896 41 Q CA 0.084 55.937 55.803 0.084 0.000 0.942 41 Q CB 0.020 28.796 28.738 0.064 0.000 1.083 41 Q HN 0.731 nan 8.270 nan 0.000 0.510 42 A N 1.962 124.820 122.820 0.065 0.000 2.511 42 A HA 0.347 4.667 4.320 0.000 0.000 0.242 42 A C 0.470 178.060 177.584 0.010 0.000 1.069 42 A CA 0.445 52.503 52.037 0.035 0.000 0.763 42 A CB 0.061 19.081 19.000 0.033 0.000 1.001 42 A HN 0.263 nan 8.150 nan 0.000 0.498 43 T N -0.381 114.147 114.554 -0.043 0.000 2.916 43 T HA 0.622 4.973 4.350 0.000 0.000 0.305 43 T C -1.005 173.613 174.700 -0.136 0.000 1.119 43 T CA -0.883 61.123 62.100 -0.156 0.000 1.008 43 T CB 1.603 70.344 68.868 -0.211 0.000 1.129 43 T HN 0.723 nan 8.240 nan 0.000 0.480 44 N N 0.476 119.067 118.700 -0.183 0.000 2.519 44 N HA 0.305 5.045 4.740 0.000 0.000 0.291 44 N C -0.979 174.457 175.510 -0.123 0.000 1.107 44 N CA -0.593 52.392 53.050 -0.108 0.000 0.904 44 N CB 2.013 40.470 38.487 -0.051 0.000 1.500 44 N HN 0.776 nan 8.380 nan 0.000 0.510 45 R N 2.979 123.423 120.500 -0.094 0.000 2.389 45 R HA 0.289 4.629 4.340 0.000 0.000 0.295 45 R C -0.602 175.674 176.300 -0.041 0.000 1.075 45 R CA -0.205 55.850 56.100 -0.073 0.000 1.005 45 R CB 0.247 30.516 30.300 -0.052 0.000 0.987 45 R HN 0.598 nan 8.270 nan 0.000 0.452 46 N N 1.169 119.850 118.700 -0.031 0.000 2.485 46 N HA 0.060 4.800 4.740 0.000 0.000 0.280 46 N C 0.899 176.401 175.510 -0.013 0.000 1.205 46 N CA -0.085 52.958 53.050 -0.013 0.000 0.959 46 N CB 1.594 40.080 38.487 -0.001 0.000 1.206 46 N HN 0.665 nan 8.380 nan 0.000 0.545 47 T N -2.524 112.027 114.554 -0.006 0.000 2.833 47 T HA -0.178 4.172 4.350 0.000 0.000 0.269 47 T C 0.856 175.548 174.700 -0.014 0.000 1.054 47 T CA 1.185 63.281 62.100 -0.007 0.000 1.135 47 T CB -0.310 68.558 68.868 -0.000 0.000 0.869 47 T HN 0.602 nan 8.240 nan 0.000 0.466 48 D N 1.203 121.591 120.400 -0.019 0.000 2.338 48 D HA 0.214 4.854 4.640 0.000 0.000 0.239 48 D C 1.629 177.899 176.300 -0.051 0.000 1.095 48 D CA 0.548 54.526 54.000 -0.037 0.000 0.888 48 D CB -0.885 39.886 40.800 -0.047 0.000 0.899 48 D HN 0.645 nan 8.370 nan 0.000 0.525 49 G N 0.016 108.793 108.800 -0.037 0.000 2.199 49 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 49 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 49 G C 0.452 175.332 174.900 -0.033 0.000 0.982 49 G CA 0.514 45.593 45.100 -0.035 0.000 0.632 49 G HN 0.855 nan 8.290 nan 0.000 0.529 50 S N -0.469 115.204 115.700 -0.044 0.000 2.632 50 S HA 0.778 5.248 4.470 0.000 0.000 0.267 50 S C -0.044 174.551 174.600 -0.007 0.000 1.276 50 S CA 0.646 58.829 58.200 -0.028 0.000 0.998 50 S CB 2.193 65.353 63.200 -0.066 0.000 0.953 50 S HN 0.693 nan 8.310 nan 0.000 0.547 51 T N 1.393 115.965 114.554 0.030 0.000 2.900 51 T HA 0.451 4.801 4.350 0.000 0.000 0.295 51 T C -1.607 173.029 174.700 -0.106 0.000 1.044 51 T CA -0.758 61.271 62.100 -0.119 0.000 0.995 51 T CB 1.402 70.084 68.868 -0.310 0.000 1.072 51 T HN 0.653 nan 8.240 nan 0.000 0.473 52 D N 1.707 121.995 120.400 -0.188 0.000 2.193 52 D HA 0.372 5.012 4.640 0.000 0.000 0.244 52 D C -0.940 175.256 176.300 -0.173 0.000 1.064 52 D CA -0.053 53.933 54.000 -0.023 0.000 0.845 52 D CB 1.321 42.142 40.800 0.035 0.000 1.148 52 D HN 0.413 nan 8.370 nan 0.000 0.464 53 Y N 0.277 120.636 120.300 0.098 0.000 2.429 53 Y HA 0.492 5.042 4.550 0.000 0.000 0.342 53 Y C 1.140 177.091 175.900 0.084 0.000 1.004 53 Y CA -0.351 57.798 58.100 0.082 0.000 1.075 53 Y CB 2.133 40.637 38.460 0.073 0.000 1.214 53 Y HN 0.653 nan 8.280 nan 0.000 0.455 54 G N 1.718 110.650 108.800 0.219 0.000 2.741 54 G HA2 -0.301 3.660 3.960 0.000 0.000 0.222 54 G HA3 -0.301 3.660 3.960 0.000 0.000 0.222 54 G C 0.558 175.521 174.900 0.106 0.000 1.364 54 G CA -0.093 45.097 45.100 0.150 0.000 0.866 54 G HN 0.890 nan 8.290 nan 0.000 0.555 55 I N -0.378 120.238 120.570 0.076 0.000 2.423 55 I HA 0.004 4.175 4.170 0.000 0.000 0.254 55 I C 1.897 178.025 176.117 0.018 0.000 1.151 55 I CA 1.598 62.925 61.300 0.044 0.000 1.421 55 I CB -0.130 37.867 38.000 -0.004 0.000 1.079 55 I HN 0.378 nan 8.210 nan 0.000 0.431 56 L N 0.575 121.827 121.223 0.049 0.000 2.910 56 L HA 0.206 4.546 4.340 0.000 0.000 0.252 56 L C -0.012 177.037 176.870 0.299 0.000 1.195 56 L CA -0.265 54.622 54.840 0.078 0.000 1.003 56 L CB 0.140 42.206 42.059 0.011 0.000 1.328 56 L HN 0.159 nan 8.230 nan 0.000 0.540 57 Q N 1.351 121.281 119.800 0.216 0.000 2.426 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.359 57 Q C -0.182 175.983 176.000 0.276 0.000 1.381 57 Q CA 1.074 57.010 55.803 0.222 0.000 1.060 57 Q CB -1.505 27.348 28.738 0.192 0.000 1.253 57 Q HN 0.512 nan 8.270 nan 0.000 0.363 58 I N 1.183 121.925 120.570 0.287 0.000 2.416 58 I HA 0.031 4.201 4.170 0.000 0.000 0.288 58 I C 1.060 177.388 176.117 0.352 0.000 1.051 58 I CA -0.291 61.171 61.300 0.269 0.000 1.375 58 I CB 0.599 38.735 38.000 0.227 0.000 1.407 58 I HN 0.162 nan 8.210 nan 0.000 0.516 59 N N 3.295 122.238 118.700 0.405 0.000 2.520 59 N HA 0.008 4.748 4.740 0.000 0.000 0.273 59 N C 1.061 176.771 175.510 0.334 0.000 1.155 59 N CA 0.032 53.306 53.050 0.374 0.000 0.967 59 N CB 0.964 39.678 38.487 0.378 0.000 1.092 59 N HN 0.592 nan 8.380 nan 0.000 0.457 60 S N 2.824 118.672 115.700 0.247 0.000 2.561 60 S HA -0.074 4.397 4.470 0.000 0.000 0.225 60 S C 1.706 176.272 174.600 -0.057 0.000 0.977 60 S CA 0.332 58.619 58.200 0.145 0.000 0.926 60 S CB -0.099 63.244 63.200 0.238 0.000 0.769 60 S HN 0.709 nan 8.310 nan 0.000 0.533 61 R N -0.057 120.318 120.500 -0.207 0.000 2.080 61 R HA 0.084 4.424 4.340 0.000 0.000 0.222 61 R C 1.256 177.125 176.300 -0.718 0.000 1.107 61 R CA 1.397 57.152 56.100 -0.575 0.000 0.980 61 R CB -0.127 29.620 30.300 -0.922 0.000 0.879 61 R HN 0.607 nan 8.270 nan 0.000 0.439 62 W N -2.218 118.892 121.300 -0.317 0.000 2.866 62 W HA 0.278 4.939 4.660 0.000 0.000 0.258 62 W C 1.245 177.275 176.519 -0.814 0.000 1.183 62 W CA -0.748 56.183 57.345 -0.690 0.000 1.451 62 W CB -0.209 28.581 29.460 -1.117 0.000 0.959 62 W HN 0.011 nan 8.180 nan 0.000 0.622 63 W N 0.335 121.747 121.300 0.188 0.000 2.630 63 W HA 0.209 4.869 4.660 0.000 0.000 0.275 63 W C 0.938 177.487 176.519 0.051 0.000 1.192 63 W CA 0.308 57.718 57.345 0.108 0.000 1.410 63 W CB -0.559 28.959 29.460 0.097 0.000 1.075 63 W HN -0.312 nan 8.180 nan 0.000 0.581 64 c N -0.086 118.642 118.600 0.213 0.000 2.848 64 c HA 0.682 5.252 4.570 0.000 0.000 0.317 64 c C -0.465 173.622 174.090 -0.005 0.000 1.260 64 c CA -1.296 55.080 56.329 0.079 0.000 1.656 64 c CB 0.945 43.470 42.510 0.025 0.000 2.174 64 c HN 0.225 nan 8.230 nan 0.000 0.479 65 N N 1.008 119.681 118.700 -0.044 0.000 2.444 65 N HA 0.396 5.137 4.740 0.000 0.000 0.262 65 N C 0.093 175.546 175.510 -0.096 0.000 0.974 65 N CA -0.131 52.884 53.050 -0.058 0.000 0.933 65 N CB 0.896 39.358 38.487 -0.042 0.000 1.137 65 N HN 0.835 nan 8.380 nan 0.000 0.498 66 D N 2.349 122.698 120.400 -0.085 0.000 2.395 66 D HA 0.175 4.815 4.640 0.000 0.000 0.213 66 D C 1.073 177.358 176.300 -0.025 0.000 1.110 66 D CA 0.059 54.008 54.000 -0.086 0.000 0.835 66 D CB -0.454 40.320 40.800 -0.043 0.000 0.965 66 D HN 0.667 nan 8.370 nan 0.000 0.505 67 G N 1.371 110.154 108.800 -0.028 0.000 2.180 67 G HA2 -0.386 3.574 3.960 0.000 0.000 0.263 67 G HA3 -0.386 3.574 3.960 0.000 0.000 0.263 67 G C 0.874 175.768 174.900 -0.010 0.000 0.989 67 G CA 0.527 45.615 45.100 -0.020 0.000 0.692 67 G HN 0.501 nan 8.290 nan 0.000 0.526 68 R N -0.756 119.745 120.500 0.000 0.000 2.566 68 R HA 0.203 4.544 4.340 0.000 0.000 0.388 68 R C -0.284 176.011 176.300 -0.008 0.000 0.989 68 R CA 0.170 56.272 56.100 0.004 0.000 1.164 68 R CB 0.848 31.165 30.300 0.028 0.000 1.459 68 R HN 0.260 nan 8.270 nan 0.000 0.553 69 T N 1.917 116.454 114.554 -0.027 0.000 2.770 69 T HA 0.249 4.599 4.350 0.000 0.000 0.283 69 T C -1.965 172.680 174.700 -0.091 0.000 0.988 69 T CA -1.469 60.596 62.100 -0.059 0.000 0.957 69 T CB 2.320 71.146 68.868 -0.070 0.000 0.930 69 T HN -0.174 nan 8.240 nan 0.000 0.443 70 P HA -0.159 nan 4.420 nan 0.000 0.222 70 P C 1.295 178.520 177.300 -0.125 0.000 0.846 70 P CA 0.994 64.034 63.100 -0.100 0.000 1.068 70 P CB -0.099 31.539 31.700 -0.103 0.000 0.669 71 G N -0.586 108.111 108.800 -0.173 0.000 3.452 71 G HA2 0.147 4.108 3.960 0.000 0.000 0.258 71 G HA3 0.147 4.108 3.960 0.000 0.000 0.258 71 G C 0.229 174.977 174.900 -0.254 0.000 1.305 71 G CA -0.047 44.939 45.100 -0.190 0.000 1.514 71 G HN 0.400 nan 8.290 nan 0.000 0.593 72 S N -0.373 115.200 115.700 -0.211 0.000 2.558 72 S HA 0.119 4.590 4.470 0.000 0.000 0.291 72 S C 1.491 175.995 174.600 -0.161 0.000 1.306 72 S CA 0.096 58.170 58.200 -0.209 0.000 1.056 72 S CB 0.661 63.783 63.200 -0.131 0.000 0.836 72 S HN 0.579 nan 8.310 nan 0.000 0.504 73 R N 2.259 122.665 120.500 -0.156 0.000 2.453 73 R HA 0.241 4.581 4.340 0.000 0.000 0.233 73 R C 0.310 176.573 176.300 -0.062 0.000 0.895 73 R CA 0.258 56.306 56.100 -0.087 0.000 1.028 73 R CB -0.258 30.013 30.300 -0.048 0.000 1.255 73 R HN 0.944 nan 8.270 nan 0.000 0.571 74 N N 1.672 120.334 118.700 -0.063 0.000 2.688 74 N HA -0.191 4.549 4.740 0.000 0.000 0.258 74 N C 0.467 175.994 175.510 0.027 0.000 1.016 74 N CA -0.337 52.709 53.050 -0.007 0.000 0.747 74 N CB -0.468 38.015 38.487 -0.007 0.000 0.895 74 N HN 0.244 nan 8.380 nan 0.000 0.543 75 L N -0.821 120.409 121.223 0.013 0.000 2.191 75 L HA -0.183 4.158 4.340 0.000 0.000 0.212 75 L C 2.038 179.040 176.870 0.219 0.000 1.103 75 L CA 1.079 55.965 54.840 0.076 0.000 0.769 75 L CB -0.106 41.910 42.059 -0.071 0.000 0.908 75 L HN 0.592 nan 8.230 nan 0.000 0.438 76 c N 0.084 118.846 118.600 0.271 0.000 2.697 76 c HA 0.119 4.689 4.570 0.000 0.000 0.267 76 c C 0.872 175.032 174.090 0.118 0.000 1.278 76 c CA -0.731 55.729 56.329 0.219 0.000 1.708 76 c CB -1.500 41.152 42.510 0.237 0.000 1.860 76 c HN 0.591 nan 8.230 nan 0.000 0.589 77 N N 0.916 119.670 118.700 0.090 0.000 2.686 77 N HA -0.214 4.526 4.740 0.000 0.000 0.261 77 N C -0.780 174.752 175.510 0.037 0.000 1.001 77 N CA 1.010 54.090 53.050 0.050 0.000 0.764 77 N CB -0.904 37.610 38.487 0.045 0.000 0.898 77 N HN 0.562 nan 8.380 nan 0.000 0.544 78 I N -0.525 120.065 120.570 0.033 0.000 2.841 78 I HA 0.411 4.581 4.170 0.000 0.000 0.298 78 I C -2.450 173.659 176.117 -0.014 0.000 1.304 78 I CA -1.955 59.352 61.300 0.013 0.000 1.019 78 I CB 2.594 40.607 38.000 0.021 0.000 1.282 78 I HN -0.160 nan 8.210 nan 0.000 0.432 79 P HA 0.181 nan 4.420 nan 0.000 0.280 79 P C 0.542 177.763 177.300 -0.133 0.000 1.244 79 P CA -0.082 62.972 63.100 -0.076 0.000 0.784 79 P CB 1.089 32.753 31.700 -0.061 0.000 0.913 80 c N 1.940 120.390 118.600 -0.251 0.000 2.403 80 c HA -0.146 4.424 4.570 0.000 0.000 0.282 80 c C 2.972 176.824 174.090 -0.396 0.000 1.297 80 c CA 1.859 57.898 56.329 -0.485 0.000 1.785 80 c CB -1.916 39.902 42.510 -1.153 0.000 1.963 80 c HN 0.715 nan 8.230 nan 0.000 0.507 81 S N 2.025 117.576 115.700 -0.248 0.000 2.400 81 S HA -0.144 4.326 4.470 0.000 0.000 0.232 81 S C 1.945 176.515 174.600 -0.050 0.000 1.025 81 S CA 1.393 59.529 58.200 -0.107 0.000 0.993 81 S CB -0.577 62.589 63.200 -0.057 0.000 0.808 81 S HN 0.667 nan 8.310 nan 0.000 0.478 82 A N 1.461 124.248 122.820 -0.056 0.000 2.125 82 A HA 0.227 4.547 4.320 0.000 0.000 0.219 82 A C 2.071 179.650 177.584 -0.008 0.000 1.156 82 A CA 1.007 53.030 52.037 -0.023 0.000 0.671 82 A CB -0.695 18.292 19.000 -0.022 0.000 0.794 82 A HN 0.604 nan 8.150 nan 0.000 0.459 83 L N -1.386 119.830 121.223 -0.012 0.000 2.592 83 L HA 0.146 4.486 4.340 0.000 0.000 0.227 83 L C 0.437 177.354 176.870 0.078 0.000 1.127 83 L CA -0.098 54.762 54.840 0.033 0.000 0.884 83 L CB 0.069 42.162 42.059 0.057 0.000 1.065 83 L HN 0.182 nan 8.230 nan 0.000 0.457 84 L N -0.435 120.832 121.223 0.074 0.000 3.073 84 L HA 0.262 4.602 4.340 0.000 0.000 0.242 84 L C 0.466 177.379 176.870 0.072 0.000 1.317 84 L CA 0.335 55.237 54.840 0.103 0.000 1.081 84 L CB 0.292 42.432 42.059 0.134 0.000 1.456 84 L HN -0.027 nan 8.230 nan 0.000 0.525 85 S N -2.065 113.670 115.700 0.059 0.000 2.621 85 S HA 0.396 4.866 4.470 0.000 0.000 0.302 85 S C 1.240 175.882 174.600 0.071 0.000 1.093 85 S CA -0.391 57.840 58.200 0.051 0.000 1.017 85 S CB 1.577 64.797 63.200 0.034 0.000 1.077 85 S HN 0.202 nan 8.310 nan 0.000 0.517 86 S N 1.613 117.351 115.700 0.062 0.000 2.515 86 S HA 0.019 4.490 4.470 0.000 0.000 0.231 86 S C 0.264 174.936 174.600 0.118 0.000 0.987 86 S CA 0.383 58.630 58.200 0.078 0.000 0.936 86 S CB -0.243 62.963 63.200 0.010 0.000 0.766 86 S HN 0.764 nan 8.310 nan 0.000 0.528 87 D N 1.758 122.206 120.400 0.079 0.000 2.313 87 D HA 0.121 4.761 4.640 0.000 0.000 0.239 87 D C 1.057 177.367 176.300 0.017 0.000 1.142 87 D CA -0.498 53.545 54.000 0.072 0.000 0.847 87 D CB 0.546 41.379 40.800 0.054 0.000 1.082 87 D HN 0.314 nan 8.370 nan 0.000 0.480 88 I N 0.996 121.526 120.570 -0.065 0.000 3.444 88 I HA -0.055 4.115 4.170 0.000 0.000 0.287 88 I C 1.223 177.144 176.117 -0.326 0.000 1.302 88 I CA -0.094 61.068 61.300 -0.231 0.000 1.368 88 I CB -0.303 37.455 38.000 -0.403 0.000 1.048 88 I HN 0.104 nan 8.210 nan 0.000 0.487 89 T N 2.266 116.698 114.554 -0.203 0.000 2.592 89 T HA -0.309 4.042 4.350 0.000 0.000 0.267 89 T C 2.123 176.781 174.700 -0.070 0.000 1.060 89 T CA 2.546 64.616 62.100 -0.051 0.000 1.167 89 T CB -0.405 68.520 68.868 0.095 0.000 0.863 89 T HN 0.671 nan 8.240 nan 0.000 0.431 90 A N 0.879 123.670 122.820 -0.049 0.000 1.933 90 A HA -0.077 4.243 4.320 0.000 0.000 0.218 90 A C 2.644 180.192 177.584 -0.059 0.000 1.175 90 A CA 2.016 54.030 52.037 -0.039 0.000 0.628 90 A CB -0.853 18.137 19.000 -0.017 0.000 0.814 90 A HN 0.443 nan 8.150 nan 0.000 0.444 91 S N -0.526 115.126 115.700 -0.080 0.000 2.368 91 S HA -0.124 4.346 4.470 0.000 0.000 0.225 91 S C 1.906 176.416 174.600 -0.149 0.000 1.030 91 S CA 1.443 59.596 58.200 -0.078 0.000 0.999 91 S CB -0.392 62.760 63.200 -0.080 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.834 122.605 119.914 -0.238 0.000 2.358 92 V HA -0.158 3.962 4.120 0.000 0.000 0.246 92 V C 2.126 178.045 176.094 -0.290 0.000 1.047 92 V CA 1.517 63.614 62.300 -0.338 0.000 1.035 92 V CB -0.806 30.793 31.823 -0.373 0.000 0.658 92 V HN 0.407 nan 8.190 nan 0.000 0.452 93 N N -0.373 118.220 118.700 -0.178 0.000 2.069 93 N HA -0.201 4.540 4.740 0.000 0.000 0.191 93 N C 1.893 177.339 175.510 -0.107 0.000 1.031 93 N CA 1.882 54.852 53.050 -0.132 0.000 0.852 93 N CB -0.949 37.502 38.487 -0.061 0.000 1.018 93 N HN 0.567 nan 8.380 nan 0.000 0.423 94 c N 0.936 119.494 118.600 -0.071 0.000 2.446 94 c HA 0.157 4.727 4.570 0.000 0.000 0.277 94 c C 2.752 176.790 174.090 -0.087 0.000 1.275 94 c CA 0.969 57.278 56.329 -0.033 0.000 1.727 94 c CB -1.261 41.260 42.510 0.017 0.000 2.010 94 c HN 0.467 nan 8.230 nan 0.000 0.486 95 A N 0.222 122.997 122.820 -0.074 0.000 1.978 95 A HA -0.185 4.135 4.320 0.000 0.000 0.220 95 A C 2.211 179.785 177.584 -0.017 0.000 1.170 95 A CA 1.815 53.888 52.037 0.061 0.000 0.636 95 A CB -0.566 18.401 19.000 -0.055 0.000 0.810 95 A HN 0.773 nan 8.150 nan 0.000 0.448 96 K N -0.556 119.699 120.400 -0.241 0.000 2.097 96 K HA -0.123 4.198 4.320 0.000 0.000 0.205 96 K C 2.168 178.800 176.600 0.054 0.000 1.050 96 K CA 1.516 57.638 56.287 -0.275 0.000 0.938 96 K CB -0.097 32.039 32.500 -0.607 0.000 0.718 96 K HN 0.514 nan 8.250 nan 0.000 0.442 97 K N 1.273 121.675 120.400 0.003 0.000 2.062 97 K HA -0.055 4.265 4.320 0.000 0.000 0.205 97 K C 1.982 178.576 176.600 -0.009 0.000 1.051 97 K CA 0.845 57.169 56.287 0.062 0.000 0.941 97 K CB 0.033 32.589 32.500 0.092 0.000 0.719 97 K HN 0.009 nan 8.250 nan 0.000 0.440 98 I N 0.448 120.858 120.570 -0.267 0.000 2.163 98 I HA -0.267 3.903 4.170 0.000 0.000 0.243 98 I C 2.229 178.216 176.117 -0.216 0.000 1.085 98 I CA 1.014 61.917 61.300 -0.660 0.000 1.347 98 I CB -0.209 37.131 38.000 -1.101 0.000 1.044 98 I HN 0.048 nan 8.210 nan 0.000 0.408 99 V N -0.129 119.820 119.914 0.059 0.000 2.913 99 V HA -0.176 3.944 4.120 0.000 0.000 0.260 99 V C 2.116 178.325 176.094 0.192 0.000 1.098 99 V CA 1.763 64.171 62.300 0.181 0.000 1.121 99 V CB -0.114 31.957 31.823 0.413 0.000 0.714 99 V HN 0.358 nan 8.190 nan 0.000 0.487 100 S N -0.351 115.459 115.700 0.184 0.000 2.607 100 S HA 0.005 4.475 4.470 0.000 0.000 0.224 100 S C 0.567 175.233 174.600 0.110 0.000 0.969 100 S CA 0.260 58.553 58.200 0.155 0.000 0.927 100 S CB -0.260 63.039 63.200 0.165 0.000 0.772 100 S HN 0.826 nan 8.310 nan 0.000 0.533 101 D N -0.134 120.325 120.400 0.098 0.000 2.312 101 D HA 0.447 5.087 4.640 0.000 0.000 0.248 101 D C 1.478 177.818 176.300 0.066 0.000 1.086 101 D CA 0.016 54.068 54.000 0.087 0.000 0.948 101 D CB 0.797 41.663 40.800 0.110 0.000 1.162 101 D HN 0.002 nan 8.370 nan 0.000 0.446 102 G N 1.405 110.234 108.800 0.049 0.000 2.479 102 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 102 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 102 G C 1.410 176.338 174.900 0.046 0.000 1.115 102 G CA 0.522 45.648 45.100 0.044 0.000 0.757 102 G HN 0.558 nan 8.290 nan 0.000 0.560 103 N N 0.562 119.279 118.700 0.029 0.000 2.512 103 N HA 0.142 4.882 4.740 0.000 0.000 0.183 103 N C 1.683 177.212 175.510 0.031 0.000 1.073 103 N CA 1.219 54.280 53.050 0.019 0.000 0.911 103 N CB -0.192 38.282 38.487 -0.022 0.000 0.964 103 N HN 0.446 nan 8.380 nan 0.000 0.447 104 G N 0.844 109.673 108.800 0.049 0.000 2.594 104 G HA2 -0.372 3.588 3.960 0.000 0.000 0.297 104 G HA3 -0.372 3.588 3.960 0.000 0.000 0.297 104 G C 0.761 175.571 174.900 -0.150 0.000 1.273 104 G CA 0.481 45.621 45.100 0.068 0.000 0.974 104 G HN 0.313 nan 8.290 nan 0.000 0.552 105 M N 1.579 120.894 119.600 -0.475 0.000 2.659 105 M HA 0.027 4.507 4.480 0.000 0.000 0.243 105 M C 1.926 178.005 176.300 -0.367 0.000 1.111 105 M CA 0.481 55.319 55.300 -0.771 0.000 1.070 105 M CB -0.363 30.915 32.600 -2.204 0.000 1.525 105 M HN 0.460 nan 8.290 nan 0.000 0.517 106 N N 0.966 119.631 118.700 -0.059 0.000 2.585 106 N HA -0.068 4.672 4.740 0.000 0.000 0.188 106 N C 1.547 177.088 175.510 0.051 0.000 1.102 106 N CA 0.904 54.072 53.050 0.197 0.000 0.920 106 N CB 0.031 38.626 38.487 0.180 0.000 0.963 106 N HN 0.362 nan 8.380 nan 0.000 0.447 107 A N 0.159 122.877 122.820 -0.169 0.000 2.015 107 A HA -0.085 4.235 4.320 0.000 0.000 0.219 107 A C 0.684 178.032 177.584 -0.393 0.000 1.163 107 A CA 0.409 52.217 52.037 -0.381 0.000 0.646 107 A CB -0.163 18.363 19.000 -0.791 0.000 0.806 107 A HN 0.275 nan 8.150 nan 0.000 0.448 108 W N 0.579 121.867 121.300 -0.021 0.000 2.367 108 W HA 0.371 5.031 4.660 0.000 0.000 0.329 108 W C 0.667 177.274 176.519 0.146 0.000 1.066 108 W CA -0.873 56.498 57.345 0.043 0.000 1.435 108 W CB 0.779 30.225 29.460 -0.022 0.000 1.296 108 W HN 0.002 nan 8.180 nan 0.000 0.401 109 V N 3.742 123.798 119.914 0.236 0.000 2.332 109 V HA -0.348 3.772 4.120 0.000 0.000 0.248 109 V C 2.307 178.495 176.094 0.157 0.000 1.055 109 V CA 2.712 65.114 62.300 0.169 0.000 1.038 109 V CB -1.020 30.869 31.823 0.109 0.000 0.651 109 V HN 0.666 nan 8.190 nan 0.000 0.450 110 A N -1.004 121.928 122.820 0.188 0.000 1.930 110 A HA -0.269 4.051 4.320 0.000 0.000 0.217 110 A C 1.949 179.584 177.584 0.084 0.000 1.175 110 A CA 1.822 53.932 52.037 0.121 0.000 0.627 110 A CB -0.877 18.228 19.000 0.174 0.000 0.815 110 A HN 0.754 nan 8.150 nan 0.000 0.443 111 W N 0.657 121.969 121.300 0.019 0.000 2.355 111 W HA -0.190 4.470 4.660 0.000 0.000 0.309 111 W C 2.364 178.845 176.519 -0.063 0.000 1.206 111 W CA 2.055 59.367 57.345 -0.055 0.000 1.284 111 W CB -0.224 29.199 29.460 -0.062 0.000 1.145 111 W HN 0.282 nan 8.180 nan 0.000 0.502 112 R N 0.256 120.795 120.500 0.065 0.000 2.081 112 R HA -0.185 4.155 4.340 0.000 0.000 0.235 112 R C 1.915 178.042 176.300 -0.288 0.000 1.131 112 R CA 2.224 58.214 56.100 -0.183 0.000 0.960 112 R CB -0.714 29.660 30.300 0.124 0.000 0.856 112 R HN 0.382 nan 8.270 nan 0.000 0.436 113 N N -0.907 117.682 118.700 -0.185 0.000 2.354 113 N HA -0.040 4.701 4.740 0.000 0.000 0.179 113 N C 1.151 176.476 175.510 -0.309 0.000 1.021 113 N CA 0.428 53.358 53.050 -0.200 0.000 0.887 113 N CB 0.283 38.696 38.487 -0.122 0.000 0.974 113 N HN 0.061 nan 8.380 nan 0.000 0.437 114 R N -0.726 119.512 120.500 -0.436 0.000 2.419 114 R HA 0.293 4.633 4.340 0.000 0.000 0.235 114 R C 0.913 176.869 176.300 -0.573 0.000 0.899 114 R CA 0.223 55.938 56.100 -0.641 0.000 1.048 114 R CB -0.098 29.438 30.300 -1.272 0.000 1.182 114 R HN 0.273 nan 8.270 nan 0.000 0.544 115 c N 0.288 118.537 118.600 -0.584 0.000 2.426 115 c HA 0.264 4.834 4.570 0.000 0.000 0.436 115 c C 1.171 174.884 174.090 -0.628 0.000 1.380 115 c CA -0.530 55.481 56.329 -0.531 0.000 2.446 115 c CB 0.336 42.514 42.510 -0.554 0.000 2.794 115 c HN 0.223 nan 8.230 nan 0.000 0.559 116 K N 1.299 121.029 120.400 -1.117 0.000 2.453 116 K HA 0.324 4.644 4.320 0.000 0.000 0.280 116 K C 1.107 177.467 176.600 -0.399 0.000 1.045 116 K CA 1.262 57.011 56.287 -0.897 0.000 1.059 116 K CB -0.215 31.584 32.500 -1.168 0.000 0.901 116 K HN 0.680 nan 8.250 nan 0.000 0.475 117 G N 2.399 111.073 108.800 -0.209 0.000 2.195 117 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 117 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 117 G C 0.178 175.029 174.900 -0.081 0.000 0.984 117 G CA 0.450 45.479 45.100 -0.118 0.000 0.633 117 G HN 0.830 nan 8.290 nan 0.000 0.525 118 T N -2.068 112.437 114.554 -0.082 0.000 2.923 118 T HA 0.558 4.908 4.350 0.000 0.000 0.281 118 T C -0.139 174.586 174.700 0.042 0.000 0.995 118 T CA 0.277 62.367 62.100 -0.017 0.000 0.985 118 T CB 2.035 70.904 68.868 0.003 0.000 1.114 118 T HN 0.057 nan 8.240 nan 0.000 0.548 119 D N 1.311 121.750 120.400 0.066 0.000 2.545 119 D HA 0.102 4.742 4.640 0.000 0.000 0.227 119 D C 1.689 178.089 176.300 0.165 0.000 1.150 119 D CA -0.379 53.670 54.000 0.082 0.000 1.046 119 D CB -0.459 40.365 40.800 0.042 0.000 1.098 119 D HN 0.515 nan 8.370 nan 0.000 0.502 120 V N 1.373 121.415 119.914 0.214 0.000 2.568 120 V HA -0.257 3.863 4.120 0.000 0.000 0.253 120 V C 2.119 178.423 176.094 0.352 0.000 1.072 120 V CA 1.558 64.075 62.300 0.363 0.000 1.084 120 V CB -0.879 31.104 31.823 0.268 0.000 0.676 120 V HN 0.345 nan 8.190 nan 0.000 0.469 121 Q N 1.789 121.713 119.800 0.207 0.000 2.234 121 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 121 Q C 2.110 178.186 176.000 0.128 0.000 0.980 121 Q CA 2.131 58.030 55.803 0.160 0.000 0.869 121 Q CB -0.859 27.940 28.738 0.103 0.000 0.912 121 Q HN 0.741 nan 8.270 nan 0.000 0.436 122 A N -0.671 122.194 122.820 0.075 0.000 1.978 122 A HA -0.169 4.151 4.320 0.000 0.000 0.220 122 A C 1.596 179.100 177.584 -0.134 0.000 1.170 122 A CA 1.329 53.321 52.037 -0.074 0.000 0.636 122 A CB -1.165 17.723 19.000 -0.186 0.000 0.810 122 A HN 0.667 nan 8.150 nan 0.000 0.448 123 W N 0.093 121.448 121.300 0.091 0.000 2.611 123 W HA 0.052 4.712 4.660 0.000 0.000 0.251 123 W C 1.663 178.232 176.519 0.083 0.000 1.265 123 W CA 0.990 58.400 57.345 0.108 0.000 1.295 123 W CB -0.171 29.375 29.460 0.145 0.000 1.129 123 W HN 0.537 nan 8.180 nan 0.000 0.630 124 I N -2.813 117.888 120.570 0.217 0.000 4.154 124 I HA 0.348 4.519 4.170 0.000 0.000 0.334 124 I C 1.027 177.191 176.117 0.079 0.000 1.371 124 I CA -0.551 60.837 61.300 0.146 0.000 1.110 124 I CB -0.260 37.827 38.000 0.145 0.000 1.085 124 I HN -0.332 nan 8.210 nan 0.000 0.398 125 R N 2.039 122.567 120.500 0.048 0.000 2.594 125 R HA 0.397 4.737 4.340 0.000 0.000 0.272 125 R C 1.081 177.383 176.300 0.003 0.000 1.074 125 R CA 1.101 57.210 56.100 0.015 0.000 1.105 125 R CB 0.632 30.926 30.300 -0.011 0.000 1.008 125 R HN 0.478 nan 8.270 nan 0.000 0.472 126 G N 1.869 110.671 108.800 0.003 0.000 2.176 126 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 126 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 126 G C -0.448 174.456 174.900 0.007 0.000 1.024 126 G CA 0.147 45.247 45.100 -0.001 0.000 0.755 126 G HN 0.599 nan 8.290 nan 0.000 0.507 127 c N 0.099 118.709 118.600 0.016 0.000 2.634 127 c HA 0.743 5.313 4.570 0.000 0.000 0.313 127 c C 0.414 174.515 174.090 0.019 0.000 1.198 127 c CA -1.491 54.849 56.329 0.019 0.000 1.605 127 c CB 1.737 44.266 42.510 0.030 0.000 2.196 127 c HN 0.466 nan 8.230 nan 0.000 0.486 128 R N 2.660 123.170 120.500 0.016 0.000 2.210 128 R HA 0.583 4.923 4.340 0.000 0.000 0.338 128 R C -0.609 175.702 176.300 0.018 0.000 1.062 128 R CA 0.157 56.266 56.100 0.015 0.000 0.902 128 R CB 0.038 30.344 30.300 0.011 0.000 1.050 128 R HN 0.660 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.023 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502