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 1uco_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 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 1 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 2 V N 4.786 124.702 119.914 0.003 0.000 2.384 2 V HA 0.476 4.594 4.120 -0.003 0.000 0.287 2 V C -0.389 175.735 176.094 0.050 0.000 1.020 2 V CA -0.674 61.690 62.300 0.107 0.000 0.850 2 V CB 0.743 32.626 31.823 0.101 0.000 0.987 2 V HN 0.537 nan 8.190 nan 0.000 0.436 3 F N 2.385 122.364 119.950 0.048 0.000 2.382 3 F HA 0.631 5.156 4.527 -0.003 0.000 0.331 3 F C 1.233 176.985 175.800 -0.080 0.000 1.121 3 F CA 0.163 58.130 58.000 -0.055 0.000 1.183 3 F CB 0.926 39.824 39.000 -0.171 0.000 1.207 3 F HN 0.562 nan 8.300 nan 0.000 0.555 4 G N 1.362 110.205 108.800 0.071 0.000 2.537 4 G HA2 0.245 4.203 3.960 -0.003 0.000 0.273 4 G HA3 0.245 4.203 3.960 -0.003 0.000 0.273 4 G C 0.754 175.558 174.900 -0.161 0.000 1.189 4 G CA -0.573 44.537 45.100 0.017 0.000 0.881 4 G HN 0.750 nan 8.290 nan 0.000 0.535 5 R N -0.137 120.255 120.500 -0.181 0.000 2.080 5 R HA -0.129 4.209 4.340 -0.003 0.000 0.236 5 R C 2.389 178.568 176.300 -0.201 0.000 1.137 5 R CA 2.196 58.095 56.100 -0.335 0.000 0.943 5 R CB -0.572 29.770 30.300 0.072 0.000 0.846 5 R HN 0.543 nan 8.270 nan 0.000 0.431 6 c N 0.354 118.918 118.600 -0.061 0.000 2.450 6 c HA -0.010 4.559 4.570 -0.003 0.000 0.279 6 c C 2.466 176.546 174.090 -0.016 0.000 1.335 6 c CA 0.564 56.880 56.329 -0.021 0.000 1.749 6 c CB -0.698 41.816 42.510 0.008 0.000 1.963 6 c HN 0.651 nan 8.230 nan 0.000 0.501 7 E N 0.895 121.097 120.200 0.003 0.000 2.038 7 E HA -0.259 4.089 4.350 -0.003 0.000 0.195 7 E C 2.063 178.743 176.600 0.133 0.000 1.000 7 E CA 1.347 57.801 56.400 0.091 0.000 0.803 7 E CB -0.235 29.543 29.700 0.129 0.000 0.750 7 E HN 0.512 nan 8.360 nan 0.000 0.448 8 L N 0.830 122.054 121.223 0.002 0.000 2.056 8 L HA -0.057 4.281 4.340 -0.003 0.000 0.207 8 L C 2.304 179.018 176.870 -0.260 0.000 1.078 8 L CA 2.135 56.747 54.840 -0.380 0.000 0.749 8 L CB -0.651 40.977 42.059 -0.718 0.000 0.901 8 L HN 0.212 nan 8.230 nan 0.000 0.433 9 A N -0.205 122.515 122.820 -0.166 0.000 1.883 9 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 9 A C 2.478 180.035 177.584 -0.044 0.000 1.186 9 A CA 2.119 54.112 52.037 -0.074 0.000 0.624 9 A CB -1.302 17.690 19.000 -0.013 0.000 0.822 9 A HN 0.604 nan 8.150 nan 0.000 0.444 10 A N -0.241 122.566 122.820 -0.021 0.000 1.877 10 A HA 0.141 4.459 4.320 -0.003 0.000 0.216 10 A C 2.544 180.130 177.584 0.004 0.000 1.186 10 A CA 2.286 54.324 52.037 0.001 0.000 0.620 10 A CB -1.128 17.884 19.000 0.020 0.000 0.822 10 A HN 1.141 nan 8.150 nan 0.000 0.443 11 A N -0.725 122.103 122.820 0.014 0.000 1.908 11 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 11 A C 2.283 179.894 177.584 0.044 0.000 1.181 11 A CA 1.933 54.005 52.037 0.059 0.000 0.627 11 A CB -0.539 18.495 19.000 0.058 0.000 0.818 11 A HN 0.541 nan 8.150 nan 0.000 0.445 12 M N -1.115 118.430 119.600 -0.092 0.000 2.132 12 M HA -0.151 4.327 4.480 -0.003 0.000 0.263 12 M C 2.266 178.512 176.300 -0.090 0.000 1.065 12 M CA 2.100 57.318 55.300 -0.136 0.000 1.122 12 M CB -0.228 32.265 32.600 -0.179 0.000 1.365 12 M HN 0.467 nan 8.290 nan 0.000 0.411 13 K N 0.568 120.937 120.400 -0.053 0.000 2.057 13 K HA -0.173 4.146 4.320 -0.003 0.000 0.207 13 K C 2.002 178.569 176.600 -0.055 0.000 1.049 13 K CA 1.451 57.713 56.287 -0.041 0.000 0.931 13 K CB -0.216 32.277 32.500 -0.012 0.000 0.714 13 K HN 0.112 nan 8.250 nan 0.000 0.440 14 R N -0.628 119.838 120.500 -0.056 0.000 2.159 14 R HA -0.138 4.200 4.340 -0.003 0.000 0.237 14 R C 0.852 177.003 176.300 -0.248 0.000 1.131 14 R CA 1.723 57.745 56.100 -0.130 0.000 0.982 14 R CB -0.171 30.052 30.300 -0.127 0.000 0.868 14 R HN 0.431 nan 8.270 nan 0.000 0.453 15 H N -1.577 117.411 119.070 -0.136 0.000 2.517 15 H HA 0.238 4.792 4.556 -0.003 0.000 0.282 15 H C 0.659 175.853 175.328 -0.222 0.000 1.023 15 H CA 0.624 56.566 56.048 -0.175 0.000 1.169 15 H CB 1.000 30.633 29.762 -0.215 0.000 1.454 15 H HN 0.471 nan 8.280 nan 0.000 0.556 16 G N 0.803 109.535 108.800 -0.114 0.000 2.198 16 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.257 16 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.257 16 G C 0.836 175.622 174.900 -0.190 0.000 1.042 16 G CA 0.491 45.522 45.100 -0.115 0.000 0.791 16 G HN 0.461 nan 8.290 nan 0.000 0.502 17 L N -0.560 120.478 121.223 -0.307 0.000 2.307 17 L HA 0.154 4.492 4.340 -0.003 0.000 0.211 17 L C 1.432 178.200 176.870 -0.170 0.000 1.099 17 L CA 0.337 54.835 54.840 -0.569 0.000 0.816 17 L CB -0.018 41.410 42.059 -1.052 0.000 0.952 17 L HN 0.299 nan 8.230 nan 0.000 0.455 18 D N 1.330 121.726 120.400 -0.006 0.000 2.426 18 D HA -0.070 4.568 4.640 -0.003 0.000 0.261 18 D C 0.405 176.823 176.300 0.197 0.000 1.245 18 D CA 0.646 54.735 54.000 0.147 0.000 0.917 18 D CB -0.163 40.694 40.800 0.095 0.000 1.123 18 D HN 0.203 nan 8.370 nan 0.000 0.508 19 N N 1.593 120.469 118.700 0.293 0.000 2.850 19 N HA -0.317 4.421 4.740 -0.003 0.000 0.249 19 N C -0.763 174.895 175.510 0.247 0.000 1.060 19 N CA 0.141 53.333 53.050 0.237 0.000 0.825 19 N CB -1.530 37.035 38.487 0.130 0.000 1.132 19 N HN 0.482 nan 8.380 nan 0.000 0.564 20 Y N 2.366 122.802 120.300 0.227 0.000 2.729 20 Y HA -0.031 4.517 4.550 -0.003 0.000 0.331 20 Y C 1.067 177.149 175.900 0.303 0.000 1.208 20 Y CA 0.483 58.691 58.100 0.181 0.000 1.521 20 Y CB 0.281 38.767 38.460 0.044 0.000 1.233 20 Y HN 0.042 nan 8.280 nan 0.000 0.539 21 R N 3.819 124.134 120.500 -0.309 0.000 3.770 21 R HA -0.204 4.134 4.340 -0.003 0.000 0.305 21 R C 0.998 177.244 176.300 -0.090 0.000 1.184 21 R CA 0.978 56.986 56.100 -0.153 0.000 0.823 21 R CB -2.201 28.130 30.300 0.053 0.000 1.285 21 R HN 1.469 nan 8.270 nan 0.000 0.499 22 G N -1.254 107.502 108.800 -0.073 0.000 2.162 22 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.260 22 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.260 22 G C -0.300 174.495 174.900 -0.175 0.000 0.976 22 G CA 0.544 45.556 45.100 -0.146 0.000 0.655 22 G HN 0.361 nan 8.290 nan 0.000 0.533 23 Y N 2.123 122.511 120.300 0.145 0.000 2.434 23 Y HA 0.540 5.088 4.550 -0.003 0.000 0.341 23 Y C 1.141 177.202 175.900 0.268 0.000 0.965 23 Y CA -0.549 57.632 58.100 0.136 0.000 1.205 23 Y CB 1.118 39.574 38.460 -0.007 0.000 1.121 23 Y HN 0.393 nan 8.280 nan 0.000 0.507 24 S N 2.683 118.571 115.700 0.314 0.000 2.566 24 S HA -0.040 4.428 4.470 -0.003 0.000 0.280 24 S C 1.282 176.101 174.600 0.365 0.000 1.343 24 S CA -0.711 57.657 58.200 0.280 0.000 1.036 24 S CB 0.710 64.029 63.200 0.198 0.000 0.866 24 S HN 0.776 nan 8.310 nan 0.000 0.526 25 L N 3.799 125.218 121.223 0.326 0.000 2.051 25 L HA 0.000 4.339 4.340 -0.003 0.000 0.214 25 L C 2.447 179.493 176.870 0.293 0.000 1.076 25 L CA 2.614 57.649 54.840 0.325 0.000 0.758 25 L CB -1.554 40.616 42.059 0.186 0.000 0.890 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -0.899 108.052 108.800 0.253 0.000 2.469 26 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.220 26 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.220 26 G C 1.517 176.547 174.900 0.218 0.000 1.136 26 G CA 0.901 46.170 45.100 0.282 0.000 0.759 26 G HN 0.490 nan 8.290 nan 0.000 0.562 27 N N 0.301 119.102 118.700 0.168 0.000 2.069 27 N HA -0.125 4.613 4.740 -0.003 0.000 0.191 27 N C 1.990 177.397 175.510 -0.171 0.000 1.031 27 N CA 1.331 54.419 53.050 0.064 0.000 0.852 27 N CB -0.356 38.107 38.487 -0.040 0.000 1.018 27 N HN 0.615 nan 8.380 nan 0.000 0.423 28 W N 1.098 122.361 121.300 -0.062 0.000 2.381 28 W HA -0.058 4.600 4.660 -0.004 0.000 0.301 28 W C 2.377 178.774 176.519 -0.203 0.000 1.205 28 W CA 0.207 57.421 57.345 -0.217 0.000 1.285 28 W CB -0.722 28.621 29.460 -0.195 0.000 1.133 28 W HN -0.178 nan 8.180 nan 0.000 0.521 29 V N -0.492 119.472 119.914 0.083 0.000 2.358 29 V HA -0.324 3.794 4.120 -0.003 0.000 0.246 29 V C 2.170 178.135 176.094 -0.215 0.000 1.047 29 V CA 1.651 63.961 62.300 0.016 0.000 1.035 29 V CB -1.284 30.605 31.823 0.110 0.000 0.658 29 V HN 0.434 nan 8.190 nan 0.000 0.452 30 c N 0.543 118.850 118.600 -0.487 0.000 2.413 30 c HA -0.135 4.433 4.570 -0.003 0.000 0.276 30 c C 3.122 176.932 174.090 -0.466 0.000 1.236 30 c CA 0.992 56.735 56.329 -0.977 0.000 1.735 30 c CB -1.209 40.865 42.510 -0.726 0.000 2.031 30 c HN 0.583 nan 8.230 nan 0.000 0.474 31 A N 0.542 123.248 122.820 -0.190 0.000 1.865 31 A HA 0.022 4.341 4.320 -0.003 0.000 0.217 31 A C 2.516 179.982 177.584 -0.197 0.000 1.191 31 A CA 2.608 54.571 52.037 -0.123 0.000 0.623 31 A CB -1.382 17.422 19.000 -0.326 0.000 0.826 31 A HN 0.923 nan 8.150 nan 0.000 0.444 32 A N -0.667 122.028 122.820 -0.207 0.000 1.940 32 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 32 A C 2.166 179.585 177.584 -0.274 0.000 1.176 32 A CA 2.140 54.101 52.037 -0.127 0.000 0.631 32 A CB -0.425 18.585 19.000 0.018 0.000 0.814 32 A HN 0.375 nan 8.150 nan 0.000 0.446 33 K N -0.601 119.459 120.400 -0.566 0.000 2.026 33 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 33 K C 1.407 177.438 176.600 -0.950 0.000 1.048 33 K CA 1.660 57.204 56.287 -1.239 0.000 0.929 33 K CB -0.513 31.011 32.500 -1.626 0.000 0.713 33 K HN 0.445 nan 8.250 nan 0.000 0.439 34 F N 1.232 120.976 119.950 -0.344 0.000 2.664 34 F HA 0.103 4.628 4.527 -0.003 0.000 0.296 34 F C 2.242 177.975 175.800 -0.112 0.000 1.125 34 F CA 0.371 58.254 58.000 -0.195 0.000 1.444 34 F CB 0.063 38.972 39.000 -0.152 0.000 1.114 34 F HN 0.026 nan 8.300 nan 0.000 0.576 35 E N -0.274 119.933 120.200 0.012 0.000 2.086 35 E HA -0.035 4.313 4.350 -0.003 0.000 0.190 35 E C 1.877 178.485 176.600 0.013 0.000 0.975 35 E CA 1.541 57.973 56.400 0.054 0.000 0.813 35 E CB -0.211 29.535 29.700 0.078 0.000 0.768 35 E HN 0.379 nan 8.360 nan 0.000 0.457 36 S N -0.763 114.906 115.700 -0.052 0.000 2.817 36 S HA 0.104 4.572 4.470 -0.003 0.000 0.262 36 S C 0.371 174.917 174.600 -0.090 0.000 1.051 36 S CA 0.118 58.297 58.200 -0.034 0.000 1.185 36 S CB 0.195 63.407 63.200 0.019 0.000 1.152 36 S HN 0.057 nan 8.310 nan 0.000 0.653 37 N N 1.259 119.805 118.700 -0.257 0.000 2.758 37 N HA -0.214 4.524 4.740 -0.003 0.000 0.248 37 N C -0.415 174.953 175.510 -0.236 0.000 1.076 37 N CA 0.844 53.650 53.050 -0.406 0.000 0.696 37 N CB -2.454 35.907 38.487 -0.208 0.000 0.979 37 N HN 0.551 nan 8.380 nan 0.000 0.550 38 F N -3.551 116.372 119.950 -0.046 0.000 3.048 38 F HA -0.277 4.248 4.527 -0.003 0.000 0.287 38 F C 0.871 176.736 175.800 0.108 0.000 0.796 38 F CA 0.786 58.797 58.000 0.017 0.000 1.111 38 F CB -2.126 36.909 39.000 0.058 0.000 1.320 38 F HN 0.443 nan 8.300 nan 0.000 0.430 39 N N 0.904 119.733 118.700 0.215 0.000 2.462 39 N HA 0.239 4.977 4.740 -0.003 0.000 0.242 39 N C 1.233 176.836 175.510 0.156 0.000 1.010 39 N CA 0.665 53.814 53.050 0.165 0.000 0.939 39 N CB 1.038 39.581 38.487 0.094 0.000 1.127 39 N HN 0.238 nan 8.380 nan 0.000 0.509 40 T N 0.573 115.240 114.554 0.189 0.000 2.977 40 T HA -0.121 4.227 4.350 -0.003 0.000 0.271 40 T C 0.897 175.670 174.700 0.123 0.000 1.105 40 T CA 1.123 63.321 62.100 0.162 0.000 1.116 40 T CB -0.029 68.959 68.868 0.200 0.000 0.878 40 T HN 0.521 nan 8.240 nan 0.000 0.509 41 Q N 0.808 120.671 119.800 0.105 0.000 2.360 41 Q HA 0.434 4.772 4.340 -0.003 0.000 0.202 41 Q C 0.946 176.996 176.000 0.083 0.000 0.915 41 Q CA 0.088 55.947 55.803 0.093 0.000 0.943 41 Q CB 0.067 28.849 28.738 0.072 0.000 1.064 41 Q HN 0.713 nan 8.270 nan 0.000 0.511 42 A N 2.317 125.181 122.820 0.074 0.000 2.546 42 A HA 0.258 4.576 4.320 -0.003 0.000 0.243 42 A C 0.501 178.098 177.584 0.022 0.000 1.063 42 A CA 0.473 52.536 52.037 0.043 0.000 0.757 42 A CB 0.029 19.053 19.000 0.040 0.000 0.991 42 A HN 0.267 nan 8.150 nan 0.000 0.503 43 T N -0.007 114.528 114.554 -0.031 0.000 2.909 43 T HA 0.635 4.983 4.350 -0.003 0.000 0.299 43 T C -0.925 173.697 174.700 -0.131 0.000 1.073 43 T CA -0.853 61.157 62.100 -0.149 0.000 0.999 43 T CB 1.538 70.280 68.868 -0.209 0.000 1.098 43 T HN 0.714 nan 8.240 nan 0.000 0.477 44 N N 0.584 119.172 118.700 -0.186 0.000 2.454 44 N HA 0.409 5.147 4.740 -0.003 0.000 0.291 44 N C -1.035 174.392 175.510 -0.138 0.000 1.079 44 N CA -0.676 52.308 53.050 -0.110 0.000 0.893 44 N CB 1.568 40.022 38.487 -0.054 0.000 1.512 44 N HN 0.496 nan 8.380 nan 0.000 0.497 45 R N 2.442 122.883 120.500 -0.098 0.000 2.357 45 R HA 0.390 4.728 4.340 -0.003 0.000 0.296 45 R C -0.785 175.485 176.300 -0.051 0.000 1.052 45 R CA -0.228 55.824 56.100 -0.082 0.000 0.988 45 R CB 0.155 30.421 30.300 -0.057 0.000 1.025 45 R HN 0.700 nan 8.270 nan 0.000 0.469 46 N N 0.298 118.971 118.700 -0.045 0.000 2.472 46 N HA 0.089 4.827 4.740 -0.003 0.000 0.289 46 N C 0.840 176.335 175.510 -0.026 0.000 1.156 46 N CA -0.172 52.862 53.050 -0.027 0.000 0.940 46 N CB 1.557 40.032 38.487 -0.020 0.000 1.200 46 N HN 0.534 nan 8.380 nan 0.000 0.511 47 T N -2.958 111.586 114.554 -0.018 0.000 3.051 47 T HA -0.125 4.224 4.350 -0.003 0.000 0.269 47 T C 0.635 175.321 174.700 -0.023 0.000 1.127 47 T CA 0.760 62.850 62.100 -0.017 0.000 1.107 47 T CB -0.214 68.649 68.868 -0.009 0.000 0.898 47 T HN 0.564 nan 8.240 nan 0.000 0.517 48 D N 0.447 120.828 120.400 -0.032 0.000 2.342 48 D HA 0.226 4.864 4.640 -0.003 0.000 0.221 48 D C 1.567 177.830 176.300 -0.063 0.000 1.101 48 D CA 0.317 54.289 54.000 -0.048 0.000 0.837 48 D CB -0.661 40.105 40.800 -0.056 0.000 0.938 48 D HN 0.537 nan 8.370 nan 0.000 0.508 49 G N 0.485 109.255 108.800 -0.049 0.000 2.184 49 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.264 49 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.264 49 G C 0.408 175.278 174.900 -0.050 0.000 0.975 49 G CA 0.604 45.676 45.100 -0.046 0.000 0.642 49 G HN 0.829 nan 8.290 nan 0.000 0.536 50 S N -0.820 114.841 115.700 -0.064 0.000 2.693 50 S HA 0.852 5.321 4.470 -0.003 0.000 0.276 50 S C -0.100 174.480 174.600 -0.034 0.000 1.192 50 S CA 0.549 58.713 58.200 -0.059 0.000 0.994 50 S CB 2.480 65.612 63.200 -0.113 0.000 1.012 50 S HN 0.718 nan 8.310 nan 0.000 0.550 51 T N 1.346 115.895 114.554 -0.007 0.000 2.916 51 T HA 0.467 4.815 4.350 -0.003 0.000 0.305 51 T C -1.827 172.773 174.700 -0.167 0.000 1.119 51 T CA -0.767 61.248 62.100 -0.141 0.000 1.008 51 T CB 1.512 70.206 68.868 -0.289 0.000 1.129 51 T HN 0.657 nan 8.240 nan 0.000 0.480 52 D N 1.575 121.819 120.400 -0.260 0.000 2.193 52 D HA 0.441 5.079 4.640 -0.003 0.000 0.244 52 D C -0.926 175.187 176.300 -0.312 0.000 1.064 52 D CA -0.021 53.909 54.000 -0.116 0.000 0.845 52 D CB 1.194 41.990 40.800 -0.007 0.000 1.148 52 D HN 0.401 nan 8.370 nan 0.000 0.464 53 Y N 0.180 120.537 120.300 0.095 0.000 2.485 53 Y HA 0.518 5.065 4.550 -0.004 0.000 0.345 53 Y C 1.165 177.115 175.900 0.085 0.000 0.998 53 Y CA -0.530 57.618 58.100 0.081 0.000 1.059 53 Y CB 2.086 40.590 38.460 0.073 0.000 1.234 53 Y HN 0.633 nan 8.280 nan 0.000 0.461 54 G N 1.137 110.075 108.800 0.229 0.000 2.750 54 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.228 54 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.228 54 G C 0.557 175.524 174.900 0.111 0.000 1.367 54 G CA -0.061 45.133 45.100 0.157 0.000 0.871 54 G HN 0.968 nan 8.290 nan 0.000 0.560 55 I N -1.809 118.809 120.570 0.080 0.000 2.530 55 I HA 0.110 4.278 4.170 -0.003 0.000 0.257 55 I C 1.948 178.079 176.117 0.023 0.000 1.179 55 I CA 1.635 62.962 61.300 0.045 0.000 1.440 55 I CB -0.347 37.643 38.000 -0.016 0.000 1.087 55 I HN 0.282 nan 8.210 nan 0.000 0.440 56 L N 0.944 122.203 121.223 0.061 0.000 3.168 56 L HA 0.268 4.606 4.340 -0.003 0.000 0.277 56 L C -0.084 176.966 176.870 0.301 0.000 1.245 56 L CA -0.275 54.619 54.840 0.090 0.000 1.035 56 L CB 0.085 42.160 42.059 0.026 0.000 1.399 56 L HN 0.176 nan 8.230 nan 0.000 0.580 57 Q N 1.351 121.279 119.800 0.214 0.000 2.417 57 Q HA -0.191 4.148 4.340 -0.003 0.000 0.368 57 Q C -0.152 176.003 176.000 0.259 0.000 1.359 57 Q CA 1.091 57.021 55.803 0.213 0.000 1.122 57 Q CB -1.320 27.527 28.738 0.182 0.000 1.295 57 Q HN 0.515 nan 8.270 nan 0.000 0.337 58 I N 1.125 121.858 120.570 0.271 0.000 2.519 58 I HA 0.071 4.239 4.170 -0.003 0.000 0.287 58 I C 1.260 177.577 176.117 0.333 0.000 1.047 58 I CA -0.071 61.381 61.300 0.254 0.000 1.381 58 I CB 0.698 38.821 38.000 0.204 0.000 1.417 58 I HN 0.234 nan 8.210 nan 0.000 0.540 59 N N 3.470 122.402 118.700 0.387 0.000 2.472 59 N HA 0.013 4.752 4.740 -0.003 0.000 0.277 59 N C 0.997 176.712 175.510 0.343 0.000 1.081 59 N CA -0.117 53.150 53.050 0.362 0.000 0.973 59 N CB 1.233 39.950 38.487 0.385 0.000 1.105 59 N HN 0.724 nan 8.380 nan 0.000 0.470 60 S N 3.352 119.208 115.700 0.261 0.000 2.474 60 S HA -0.114 4.354 4.470 -0.003 0.000 0.235 60 S C 1.756 176.334 174.600 -0.037 0.000 0.997 60 S CA 0.350 58.650 58.200 0.166 0.000 0.949 60 S CB 0.032 63.373 63.200 0.234 0.000 0.766 60 S HN 0.590 nan 8.310 nan 0.000 0.517 61 R N 0.766 121.155 120.500 -0.185 0.000 2.081 61 R HA 0.049 4.388 4.340 -0.003 0.000 0.235 61 R C 1.454 177.340 176.300 -0.690 0.000 1.131 61 R CA 1.951 57.697 56.100 -0.591 0.000 0.960 61 R CB -0.448 29.208 30.300 -1.073 0.000 0.856 61 R HN 0.674 nan 8.270 nan 0.000 0.436 62 W N -3.165 117.971 121.300 -0.273 0.000 2.942 62 W HA 0.165 4.822 4.660 -0.004 0.000 0.260 62 W C 1.266 177.366 176.519 -0.698 0.000 1.101 62 W CA -0.502 56.489 57.345 -0.589 0.000 1.436 62 W CB -0.579 28.268 29.460 -1.021 0.000 0.883 62 W HN 0.087 nan 8.180 nan 0.000 0.646 63 W N 0.968 122.403 121.300 0.226 0.000 2.588 63 W HA 0.074 4.734 4.660 0.001 0.000 0.277 63 W C 1.151 177.715 176.519 0.074 0.000 1.221 63 W CA 0.754 58.180 57.345 0.135 0.000 1.355 63 W CB -0.157 29.378 29.460 0.125 0.000 1.083 63 W HN -0.318 nan 8.180 nan 0.000 0.581 64 c N -0.722 118.018 118.600 0.233 0.000 2.971 64 c HA 0.626 5.195 4.570 -0.003 0.000 0.310 64 c C -0.487 173.615 174.090 0.020 0.000 1.285 64 c CA -1.362 55.027 56.329 0.101 0.000 1.593 64 c CB 0.949 43.496 42.510 0.063 0.000 2.076 64 c HN 0.145 nan 8.230 nan 0.000 0.472 65 N N 1.171 119.857 118.700 -0.024 0.000 2.426 65 N HA 0.395 5.133 4.740 -0.003 0.000 0.257 65 N C 0.135 175.596 175.510 -0.081 0.000 1.002 65 N CA -0.004 53.021 53.050 -0.043 0.000 0.942 65 N CB 0.906 39.374 38.487 -0.032 0.000 1.112 65 N HN 0.881 nan 8.380 nan 0.000 0.499 66 D N 2.158 122.522 120.400 -0.060 0.000 2.469 66 D HA 0.151 4.789 4.640 -0.003 0.000 0.213 66 D C 0.891 177.183 176.300 -0.015 0.000 1.135 66 D CA 0.205 54.169 54.000 -0.061 0.000 0.834 66 D CB -0.450 40.351 40.800 0.002 0.000 1.009 66 D HN 0.633 nan 8.370 nan 0.000 0.507 67 G N 2.318 111.106 108.800 -0.020 0.000 2.225 67 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.267 67 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.267 67 G C 0.713 175.608 174.900 -0.008 0.000 1.024 67 G CA 0.617 45.707 45.100 -0.016 0.000 0.784 67 G HN 0.666 nan 8.290 nan 0.000 0.507 68 R N -1.481 119.018 120.500 -0.003 0.000 2.518 68 R HA 0.202 4.540 4.340 -0.003 0.000 0.419 68 R C -0.485 175.806 176.300 -0.016 0.000 0.902 68 R CA 0.149 56.248 56.100 -0.003 0.000 1.146 68 R CB -0.171 30.137 30.300 0.014 0.000 1.652 68 R HN 0.191 nan 8.270 nan 0.000 0.555 69 T N 2.931 117.466 114.554 -0.032 0.000 2.770 69 T HA 0.272 4.620 4.350 -0.003 0.000 0.297 69 T C -1.998 172.649 174.700 -0.089 0.000 0.997 69 T CA -1.490 60.569 62.100 -0.068 0.000 0.949 69 T CB 2.015 70.831 68.868 -0.087 0.000 0.941 69 T HN -0.107 nan 8.240 nan 0.000 0.457 70 P HA -0.066 nan 4.420 nan 0.000 0.214 70 P C 1.098 178.339 177.300 -0.097 0.000 1.169 70 P CA 0.958 64.010 63.100 -0.081 0.000 0.908 70 P CB 0.098 31.754 31.700 -0.074 0.000 0.791 71 G N -0.876 107.842 108.800 -0.136 0.000 4.873 71 G HA2 0.327 4.285 3.960 -0.003 0.000 0.314 71 G HA3 0.327 4.285 3.960 -0.003 0.000 0.314 71 G C -0.292 174.493 174.900 -0.192 0.000 1.426 71 G CA -0.090 44.934 45.100 -0.128 0.000 1.136 71 G HN 0.305 nan 8.290 nan 0.000 0.589 72 S N 0.054 115.645 115.700 -0.181 0.000 2.565 72 S HA 0.639 5.108 4.470 -0.003 0.000 0.274 72 S C 0.200 174.719 174.600 -0.134 0.000 1.309 72 S CA -0.767 57.306 58.200 -0.212 0.000 1.043 72 S CB 2.317 65.420 63.200 -0.161 0.000 0.939 72 S HN 0.609 nan 8.310 nan 0.000 0.504 73 R N 1.073 121.487 120.500 -0.144 0.000 2.856 73 R HA 0.515 4.854 4.340 -0.003 0.000 0.258 73 R C -1.116 175.144 176.300 -0.067 0.000 1.066 73 R CA -0.712 55.343 56.100 -0.073 0.000 1.045 73 R CB 0.932 31.214 30.300 -0.030 0.000 1.178 73 R HN 0.714 nan 8.270 nan 0.000 0.499 74 N N 2.773 121.453 118.700 -0.033 0.000 2.752 74 N HA 0.171 4.910 4.740 -0.003 0.000 0.260 74 N C 0.148 175.681 175.510 0.040 0.000 1.562 74 N CA -0.235 52.822 53.050 0.010 0.000 0.788 74 N CB 0.497 38.988 38.487 0.008 0.000 1.192 74 N HN 0.719 nan 8.380 nan 0.000 0.503 75 L N -0.553 120.691 121.223 0.034 0.000 2.083 75 L HA -0.126 4.212 4.340 -0.003 0.000 0.209 75 L C 1.632 178.631 176.870 0.215 0.000 1.083 75 L CA 1.032 55.931 54.840 0.099 0.000 0.752 75 L CB -0.321 41.749 42.059 0.019 0.000 0.899 75 L HN 0.478 nan 8.230 nan 0.000 0.433 76 c N -0.499 118.275 118.600 0.292 0.000 2.500 76 c HA 0.060 4.628 4.570 -0.003 0.000 0.273 76 c C 1.322 175.486 174.090 0.122 0.000 1.428 76 c CA -0.253 56.209 56.329 0.223 0.000 1.766 76 c CB -1.446 41.212 42.510 0.247 0.000 1.817 76 c HN 0.709 nan 8.230 nan 0.000 0.543 77 N N 0.684 119.443 118.700 0.098 0.000 2.746 77 N HA -0.187 4.551 4.740 -0.003 0.000 0.250 77 N C -0.872 174.662 175.510 0.040 0.000 1.055 77 N CA 1.205 54.289 53.050 0.055 0.000 0.699 77 N CB -1.342 37.174 38.487 0.048 0.000 0.919 77 N HN 0.695 nan 8.380 nan 0.000 0.548 78 I N -3.919 116.673 120.570 0.037 0.000 3.004 78 I HA 0.694 4.863 4.170 -0.003 0.000 0.305 78 I C -2.735 173.373 176.117 -0.014 0.000 1.312 78 I CA -2.074 59.233 61.300 0.012 0.000 0.992 78 I CB 2.056 40.065 38.000 0.016 0.000 1.282 78 I HN -0.212 nan 8.210 nan 0.000 0.449 79 P HA 0.178 nan 4.420 nan 0.000 0.276 79 P C 0.317 177.538 177.300 -0.132 0.000 1.230 79 P CA -0.190 62.864 63.100 -0.077 0.000 0.776 79 P CB 1.157 32.821 31.700 -0.060 0.000 0.888 80 c N 1.615 120.063 118.600 -0.253 0.000 2.432 80 c HA -0.107 4.461 4.570 -0.003 0.000 0.282 80 c C 2.900 176.710 174.090 -0.468 0.000 1.388 80 c CA 1.594 57.623 56.329 -0.500 0.000 1.777 80 c CB -1.798 40.060 42.510 -1.087 0.000 1.882 80 c HN 0.716 nan 8.230 nan 0.000 0.520 81 S N 1.965 117.491 115.700 -0.291 0.000 2.399 81 S HA -0.111 4.358 4.470 -0.003 0.000 0.231 81 S C 1.953 176.513 174.600 -0.067 0.000 1.022 81 S CA 1.368 59.487 58.200 -0.136 0.000 0.983 81 S CB -0.491 62.663 63.200 -0.076 0.000 0.803 81 S HN 0.615 nan 8.310 nan 0.000 0.480 82 A N 1.669 124.450 122.820 -0.065 0.000 2.070 82 A HA 0.226 4.544 4.320 -0.003 0.000 0.220 82 A C 2.131 179.710 177.584 -0.008 0.000 1.159 82 A CA 1.061 53.082 52.037 -0.027 0.000 0.656 82 A CB -0.750 18.235 19.000 -0.025 0.000 0.800 82 A HN 0.606 nan 8.150 nan 0.000 0.453 83 L N -0.941 120.275 121.223 -0.012 0.000 2.610 83 L HA 0.098 4.436 4.340 -0.003 0.000 0.232 83 L C 1.104 178.022 176.870 0.080 0.000 1.149 83 L CA 0.214 55.076 54.840 0.037 0.000 0.872 83 L CB -0.182 41.915 42.059 0.062 0.000 0.992 83 L HN 0.329 nan 8.230 nan 0.000 0.447 84 L N -0.695 120.569 121.223 0.068 0.000 2.818 84 L HA 0.164 4.502 4.340 -0.003 0.000 0.243 84 L C 1.019 177.932 176.870 0.072 0.000 1.185 84 L CA -0.271 54.628 54.840 0.097 0.000 0.988 84 L CB 0.106 42.236 42.059 0.119 0.000 1.292 84 L HN 0.196 nan 8.230 nan 0.000 0.519 85 S N -2.133 113.600 115.700 0.055 0.000 2.632 85 S HA 0.226 4.694 4.470 -0.003 0.000 0.267 85 S C 1.165 175.809 174.600 0.074 0.000 1.276 85 S CA -0.578 57.651 58.200 0.049 0.000 0.998 85 S CB 1.786 65.005 63.200 0.031 0.000 0.953 85 S HN 0.062 nan 8.310 nan 0.000 0.547 86 S N 0.776 116.514 115.700 0.063 0.000 2.453 86 S HA -0.036 4.433 4.470 -0.003 0.000 0.231 86 S C 0.674 175.349 174.600 0.125 0.000 1.005 86 S CA 0.835 59.077 58.200 0.070 0.000 0.949 86 S CB -0.503 62.700 63.200 0.005 0.000 0.774 86 S HN 0.901 nan 8.310 nan 0.000 0.510 87 D N 0.528 120.982 120.400 0.090 0.000 2.198 87 D HA 0.151 4.789 4.640 -0.003 0.000 0.245 87 D C 0.640 176.957 176.300 0.028 0.000 1.079 87 D CA -0.495 53.557 54.000 0.086 0.000 0.854 87 D CB 0.975 41.810 40.800 0.059 0.000 1.148 87 D HN -0.090 nan 8.370 nan 0.000 0.456 88 I N 3.005 123.553 120.570 -0.038 0.000 2.676 88 I HA -0.184 3.985 4.170 -0.003 0.000 0.259 88 I C 2.301 178.207 176.117 -0.352 0.000 1.194 88 I CA 0.886 62.051 61.300 -0.225 0.000 1.473 88 I CB -0.521 37.272 38.000 -0.346 0.000 1.096 88 I HN 0.523 nan 8.210 nan 0.000 0.443 89 T N 0.795 115.140 114.554 -0.349 0.000 2.592 89 T HA -0.337 4.012 4.350 -0.003 0.000 0.267 89 T C 2.061 176.670 174.700 -0.151 0.000 1.060 89 T CA 2.006 63.953 62.100 -0.255 0.000 1.167 89 T CB -0.737 68.133 68.868 0.004 0.000 0.863 89 T HN 0.470 nan 8.240 nan 0.000 0.431 90 A N 1.128 123.897 122.820 -0.084 0.000 1.908 90 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 90 A C 2.659 180.204 177.584 -0.065 0.000 1.181 90 A CA 2.200 54.206 52.037 -0.052 0.000 0.627 90 A CB -1.005 17.982 19.000 -0.022 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.445 91 S N -0.641 115.009 115.700 -0.082 0.000 2.356 91 S HA -0.133 4.335 4.470 -0.003 0.000 0.223 91 S C 1.923 176.446 174.600 -0.128 0.000 1.032 91 S CA 1.488 59.645 58.200 -0.072 0.000 1.005 91 S CB -0.444 62.712 63.200 -0.072 0.000 0.867 91 S HN 0.361 nan 8.310 nan 0.000 0.449 92 V N 2.890 122.666 119.914 -0.231 0.000 2.307 92 V HA -0.160 3.958 4.120 -0.003 0.000 0.245 92 V C 2.118 178.050 176.094 -0.270 0.000 1.045 92 V CA 1.550 63.659 62.300 -0.319 0.000 1.024 92 V CB -0.821 30.747 31.823 -0.425 0.000 0.651 92 V HN 0.412 nan 8.190 nan 0.000 0.449 93 N N -0.437 118.149 118.700 -0.189 0.000 2.104 93 N HA -0.197 4.542 4.740 -0.003 0.000 0.190 93 N C 1.860 177.309 175.510 -0.100 0.000 1.024 93 N CA 1.860 54.830 53.050 -0.133 0.000 0.853 93 N CB -0.900 37.545 38.487 -0.070 0.000 1.008 93 N HN 0.556 nan 8.380 nan 0.000 0.424 94 c N 0.863 119.418 118.600 -0.075 0.000 2.457 94 c HA 0.206 4.774 4.570 -0.003 0.000 0.278 94 c C 2.761 176.780 174.090 -0.118 0.000 1.309 94 c CA 0.803 57.098 56.329 -0.057 0.000 1.735 94 c CB -1.227 41.280 42.510 -0.005 0.000 1.992 94 c HN 0.467 nan 8.230 nan 0.000 0.493 95 A N 0.349 123.131 122.820 -0.063 0.000 1.940 95 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 95 A C 2.220 179.846 177.584 0.070 0.000 1.176 95 A CA 1.802 53.895 52.037 0.094 0.000 0.631 95 A CB -0.591 18.440 19.000 0.052 0.000 0.814 95 A HN 0.757 nan 8.150 nan 0.000 0.446 96 K N -0.498 119.831 120.400 -0.119 0.000 2.097 96 K HA -0.187 4.131 4.320 -0.003 0.000 0.206 96 K C 2.186 178.832 176.600 0.076 0.000 1.049 96 K CA 1.731 57.952 56.287 -0.110 0.000 0.933 96 K CB -0.121 32.179 32.500 -0.333 0.000 0.717 96 K HN 0.586 nan 8.250 nan 0.000 0.442 97 K N 1.385 121.774 120.400 -0.019 0.000 2.062 97 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 97 K C 1.928 178.443 176.600 -0.142 0.000 1.051 97 K CA 0.892 57.170 56.287 -0.016 0.000 0.941 97 K CB -0.014 32.495 32.500 0.014 0.000 0.719 97 K HN -0.004 nan 8.250 nan 0.000 0.440 98 I N 0.644 120.964 120.570 -0.417 0.000 2.179 98 I HA -0.231 3.937 4.170 -0.003 0.000 0.242 98 I C 2.276 178.238 176.117 -0.258 0.000 1.088 98 I CA 0.903 61.801 61.300 -0.670 0.000 1.357 98 I CB -0.259 37.106 38.000 -1.059 0.000 1.051 98 I HN 0.070 nan 8.210 nan 0.000 0.409 99 V N 0.351 120.290 119.914 0.041 0.000 2.759 99 V HA -0.180 3.938 4.120 -0.003 0.000 0.256 99 V C 1.862 178.037 176.094 0.135 0.000 1.080 99 V CA 2.043 64.446 62.300 0.171 0.000 1.101 99 V CB -0.187 31.922 31.823 0.477 0.000 0.698 99 V HN 0.414 nan 8.190 nan 0.000 0.477 100 S N -0.794 114.980 115.700 0.123 0.000 2.597 100 S HA 0.100 4.569 4.470 -0.003 0.000 0.224 100 S C 0.911 175.549 174.600 0.063 0.000 0.955 100 S CA 0.178 58.439 58.200 0.102 0.000 0.933 100 S CB 0.112 63.384 63.200 0.121 0.000 0.788 100 S HN 0.600 nan 8.310 nan 0.000 0.488 101 D N 1.423 121.845 120.400 0.036 0.000 2.336 101 D HA 0.296 4.934 4.640 -0.003 0.000 0.228 101 D C 1.302 177.609 176.300 0.011 0.000 1.120 101 D CA 0.415 54.444 54.000 0.048 0.000 0.839 101 D CB -0.375 40.486 40.800 0.101 0.000 0.932 101 D HN 0.421 nan 8.370 nan 0.000 0.509 102 G N 0.773 109.580 108.800 0.012 0.000 2.141 102 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.231 102 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.231 102 G C 0.694 175.594 174.900 -0.000 0.000 0.984 102 G CA -0.021 45.082 45.100 0.005 0.000 0.660 102 G HN 0.393 nan 8.290 nan 0.000 0.525 103 N N 0.157 118.851 118.700 -0.009 0.000 2.116 103 N HA 0.342 5.080 4.740 -0.003 0.000 0.230 103 N C 1.479 176.992 175.510 0.005 0.000 1.326 103 N CA 0.986 54.032 53.050 -0.007 0.000 0.867 103 N CB 1.118 39.579 38.487 -0.044 0.000 1.174 103 N HN 1.370 nan 8.380 nan 0.000 0.506 104 G N 2.332 111.150 108.800 0.031 0.000 2.582 104 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.288 104 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.288 104 G C 0.745 175.515 174.900 -0.217 0.000 1.247 104 G CA 0.441 45.581 45.100 0.068 0.000 0.972 104 G HN 0.210 nan 8.290 nan 0.000 0.557 105 M N 1.606 120.797 119.600 -0.682 0.000 2.659 105 M HA 0.038 4.517 4.480 -0.003 0.000 0.243 105 M C 1.915 177.890 176.300 -0.542 0.000 1.111 105 M CA 0.383 55.059 55.300 -1.041 0.000 1.070 105 M CB -0.397 30.606 32.600 -2.660 0.000 1.525 105 M HN 0.468 nan 8.290 nan 0.000 0.517 106 N N 1.125 119.734 118.700 -0.152 0.000 2.519 106 N HA -0.073 4.665 4.740 -0.003 0.000 0.186 106 N C 1.597 177.135 175.510 0.047 0.000 1.062 106 N CA 0.917 54.068 53.050 0.169 0.000 0.910 106 N CB 0.033 38.622 38.487 0.170 0.000 0.958 106 N HN 0.358 nan 8.380 nan 0.000 0.445 107 A N 0.301 123.025 122.820 -0.161 0.000 2.070 107 A HA -0.102 4.216 4.320 -0.003 0.000 0.220 107 A C 0.661 178.002 177.584 -0.404 0.000 1.159 107 A CA 0.523 52.324 52.037 -0.394 0.000 0.656 107 A CB -0.179 18.357 19.000 -0.774 0.000 0.800 107 A HN 0.285 nan 8.150 nan 0.000 0.453 108 W N 0.339 121.616 121.300 -0.038 0.000 2.311 108 W HA 0.391 5.050 4.660 -0.002 0.000 0.317 108 W C 0.600 177.188 176.519 0.115 0.000 1.065 108 W CA -0.842 56.517 57.345 0.024 0.000 1.364 108 W CB 0.948 30.392 29.460 -0.027 0.000 1.233 108 W HN -0.007 nan 8.180 nan 0.000 0.409 109 V N 3.565 123.623 119.914 0.240 0.000 2.343 109 V HA -0.323 3.795 4.120 -0.003 0.000 0.247 109 V C 2.321 178.519 176.094 0.173 0.000 1.051 109 V CA 2.577 64.981 62.300 0.175 0.000 1.036 109 V CB -1.122 30.766 31.823 0.108 0.000 0.654 109 V HN 0.679 nan 8.190 nan 0.000 0.451 110 A N -0.773 122.163 122.820 0.192 0.000 1.972 110 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 110 A C 1.956 179.626 177.584 0.144 0.000 1.169 110 A CA 1.830 53.949 52.037 0.136 0.000 0.635 110 A CB -0.869 18.238 19.000 0.179 0.000 0.810 110 A HN 0.787 nan 8.150 nan 0.000 0.446 111 W N 0.628 121.955 121.300 0.044 0.000 2.381 111 W HA -0.160 4.499 4.660 -0.003 0.000 0.301 111 W C 2.249 178.752 176.519 -0.027 0.000 1.205 111 W CA 1.743 59.074 57.345 -0.024 0.000 1.285 111 W CB -0.062 29.343 29.460 -0.093 0.000 1.133 111 W HN 0.222 nan 8.180 nan 0.000 0.521 112 R N 1.141 121.744 120.500 0.171 0.000 2.073 112 R HA -0.178 4.160 4.340 -0.003 0.000 0.234 112 R C 1.552 177.720 176.300 -0.221 0.000 1.134 112 R CA 2.165 58.229 56.100 -0.060 0.000 0.952 112 R CB -1.378 29.064 30.300 0.237 0.000 0.850 112 R HN 0.248 nan 8.270 nan 0.000 0.433 113 N N 0.376 118.994 118.700 -0.137 0.000 2.300 113 N HA -0.043 4.695 4.740 -0.003 0.000 0.179 113 N C 1.408 176.762 175.510 -0.260 0.000 1.016 113 N CA 1.055 54.008 53.050 -0.163 0.000 0.876 113 N CB 0.008 38.428 38.487 -0.111 0.000 0.979 113 N HN 0.293 nan 8.380 nan 0.000 0.432 114 R N -1.501 118.795 120.500 -0.340 0.000 2.419 114 R HA 0.315 4.654 4.340 -0.003 0.000 0.235 114 R C 0.877 176.971 176.300 -0.343 0.000 0.899 114 R CA 0.095 55.908 56.100 -0.478 0.000 1.048 114 R CB 0.534 30.208 30.300 -1.042 0.000 1.182 114 R HN 0.180 nan 8.270 nan 0.000 0.544 115 c N 0.204 118.550 118.600 -0.423 0.000 2.735 115 c HA 0.235 4.803 4.570 -0.003 0.000 0.444 115 c C 0.932 174.656 174.090 -0.609 0.000 1.331 115 c CA -0.567 55.513 56.329 -0.415 0.000 2.225 115 c CB 0.240 42.468 42.510 -0.471 0.000 2.917 115 c HN 0.184 nan 8.230 nan 0.000 0.567 116 K N 1.525 121.300 120.400 -1.040 0.000 2.491 116 K HA 0.233 4.551 4.320 -0.003 0.000 0.279 116 K C 1.237 177.609 176.600 -0.380 0.000 1.026 116 K CA 1.332 57.061 56.287 -0.930 0.000 1.070 116 K CB -0.086 31.867 32.500 -0.911 0.000 0.887 116 K HN 0.694 nan 8.250 nan 0.000 0.481 117 G N 2.848 111.519 108.800 -0.215 0.000 2.189 117 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.267 117 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.267 117 G C 0.505 175.373 174.900 -0.055 0.000 0.975 117 G CA 0.799 45.846 45.100 -0.089 0.000 0.644 117 G HN 0.638 nan 8.290 nan 0.000 0.537 118 T N -0.015 114.504 114.554 -0.058 0.000 2.788 118 T HA 0.420 4.768 4.350 -0.003 0.000 0.280 118 T C 0.279 175.009 174.700 0.050 0.000 0.984 118 T CA 0.527 62.627 62.100 -0.000 0.000 0.972 118 T CB 0.945 69.817 68.868 0.005 0.000 1.039 118 T HN 0.228 nan 8.240 nan 0.000 0.530 119 D N 1.600 122.037 120.400 0.062 0.000 2.558 119 D HA 0.116 4.754 4.640 -0.003 0.000 0.221 119 D C 1.429 177.806 176.300 0.129 0.000 1.143 119 D CA -0.454 53.585 54.000 0.066 0.000 1.010 119 D CB -0.387 40.427 40.800 0.022 0.000 1.068 119 D HN 0.270 nan 8.370 nan 0.000 0.511 120 V N 1.231 121.269 119.914 0.206 0.000 2.970 120 V HA -0.159 3.959 4.120 -0.003 0.000 0.260 120 V C 2.039 178.336 176.094 0.338 0.000 1.100 120 V CA 1.171 63.703 62.300 0.386 0.000 1.122 120 V CB -0.843 31.173 31.823 0.322 0.000 0.721 120 V HN 0.489 nan 8.190 nan 0.000 0.483 121 Q N 0.998 120.908 119.800 0.183 0.000 2.291 121 Q HA -0.155 4.183 4.340 -0.003 0.000 0.206 121 Q C 2.187 178.232 176.000 0.076 0.000 0.976 121 Q CA 1.685 57.565 55.803 0.129 0.000 0.875 121 Q CB -0.295 28.494 28.738 0.084 0.000 0.927 121 Q HN 0.747 nan 8.270 nan 0.000 0.450 122 A N 0.005 122.814 122.820 -0.017 0.000 1.978 122 A HA -0.183 4.135 4.320 -0.003 0.000 0.220 122 A C 1.405 178.855 177.584 -0.224 0.000 1.170 122 A CA 1.144 53.072 52.037 -0.182 0.000 0.636 122 A CB -1.101 17.678 19.000 -0.368 0.000 0.810 122 A HN 0.667 nan 8.150 nan 0.000 0.448 123 W N -1.264 120.082 121.300 0.076 0.000 2.468 123 W HA -0.010 4.649 4.660 -0.002 0.000 0.262 123 W C 1.286 177.846 176.519 0.067 0.000 1.241 123 W CA 0.119 57.517 57.345 0.088 0.000 1.232 123 W CB -0.072 29.454 29.460 0.110 0.000 1.124 123 W HN 0.209 nan 8.180 nan 0.000 0.597 124 I N 0.201 120.899 120.570 0.214 0.000 3.956 124 I HA 0.046 4.215 4.170 -0.003 0.000 0.333 124 I C 1.379 177.539 176.117 0.072 0.000 1.302 124 I CA -0.446 60.935 61.300 0.136 0.000 1.122 124 I CB -0.939 37.142 38.000 0.135 0.000 1.013 124 I HN -0.145 nan 8.210 nan 0.000 0.405 125 R N 0.863 121.386 120.500 0.038 0.000 2.570 125 R HA 0.274 4.612 4.340 -0.003 0.000 0.277 125 R C 1.076 177.385 176.300 0.014 0.000 1.039 125 R CA 0.936 57.040 56.100 0.006 0.000 1.065 125 R CB 0.033 30.310 30.300 -0.037 0.000 0.964 125 R HN 0.294 nan 8.270 nan 0.000 0.428 126 G N 2.447 111.254 108.800 0.011 0.000 2.166 126 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.260 126 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.260 126 G C -0.096 174.815 174.900 0.017 0.000 0.986 126 G CA 0.287 45.394 45.100 0.012 0.000 0.683 126 G HN 0.701 nan 8.290 nan 0.000 0.527 127 c N 0.535 119.149 118.600 0.024 0.000 2.369 127 c HA 0.680 5.249 4.570 -0.003 0.000 0.358 127 c C 0.690 174.792 174.090 0.021 0.000 1.274 127 c CA -1.050 55.294 56.329 0.024 0.000 1.935 127 c CB 0.683 43.213 42.510 0.033 0.000 2.431 127 c HN 0.517 nan 8.230 nan 0.000 0.545 128 R N 3.304 123.814 120.500 0.016 0.000 2.204 128 R HA 0.680 5.018 4.340 -0.003 0.000 0.341 128 R C -0.593 175.716 176.300 0.014 0.000 1.035 128 R CA 0.116 56.224 56.100 0.014 0.000 0.887 128 R CB -0.127 30.179 30.300 0.010 0.000 1.114 128 R HN 0.628 nan 8.270 nan 0.000 0.473 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502