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 1n28_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTQDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 L N 0.556 121.741 121.223 -0.064 0.000 2.129 2 L HA -0.112 4.227 4.340 -0.000 0.000 0.212 2 L C 2.167 178.905 176.870 -0.221 0.000 1.087 2 L CA 2.839 57.607 54.840 -0.119 0.000 0.757 2 L CB -0.483 41.451 42.059 -0.210 0.000 0.896 2 L HN 0.608 nan 8.230 nan 0.000 0.434 3 V N -0.054 119.787 119.914 -0.121 0.000 2.295 3 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 3 V C 2.157 178.267 176.094 0.027 0.000 1.049 3 V CA 2.334 64.608 62.300 -0.045 0.000 1.024 3 V CB -0.999 30.824 31.823 0.000 0.000 0.648 3 V HN 0.583 nan 8.190 nan 0.000 0.447 4 N N -0.280 118.404 118.700 -0.026 0.000 2.084 4 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 4 N C 1.791 177.386 175.510 0.142 0.000 1.030 4 N CA 1.458 54.516 53.050 0.013 0.000 0.849 4 N CB -0.319 37.862 38.487 -0.509 0.000 1.012 4 N HN 0.441 nan 8.380 nan 0.000 0.423 5 F N 1.787 121.734 119.950 -0.004 0.000 2.134 5 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 5 F C 2.152 178.058 175.800 0.176 0.000 1.097 5 F CA 1.558 59.600 58.000 0.070 0.000 1.264 5 F CB -0.478 38.578 39.000 0.092 0.000 1.001 5 F HN 0.119 nan 8.300 nan 0.000 0.479 6 H N -0.006 119.065 119.070 0.001 0.000 2.353 6 H HA -0.017 4.539 4.556 -0.001 0.000 0.300 6 H C 2.504 177.807 175.328 -0.042 0.000 1.090 6 H CA 1.696 57.687 56.048 -0.095 0.000 1.327 6 H CB -0.488 29.280 29.762 0.010 0.000 1.383 6 H HN 0.234 nan 8.280 nan 0.000 0.508 7 R N -0.494 120.121 120.500 0.192 0.000 2.148 7 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 7 R C 2.350 178.767 176.300 0.195 0.000 1.088 7 R CA 0.826 57.044 56.100 0.196 0.000 0.985 7 R CB -0.091 30.370 30.300 0.268 0.000 0.880 7 R HN 0.279 nan 8.270 nan 0.000 0.451 8 M N 0.363 120.032 119.600 0.115 0.000 2.132 8 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 8 M C 1.921 178.195 176.300 -0.043 0.000 1.065 8 M CA 1.632 56.928 55.300 -0.006 0.000 1.122 8 M CB 0.081 32.556 32.600 -0.207 0.000 1.365 8 M HN 0.103 nan 8.290 nan 0.000 0.411 9 I N 0.079 120.561 120.570 -0.147 0.000 2.226 9 I HA -0.307 3.862 4.170 -0.000 0.000 0.245 9 I C 2.350 178.435 176.117 -0.054 0.000 1.100 9 I CA 1.113 62.310 61.300 -0.171 0.000 1.374 9 I CB -0.489 37.325 38.000 -0.311 0.000 1.057 9 I HN 0.244 nan 8.210 nan 0.000 0.413 10 K N 1.287 121.676 120.400 -0.018 0.000 2.063 10 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 10 K C 1.819 178.436 176.600 0.029 0.000 1.048 10 K CA 1.684 57.978 56.287 0.013 0.000 0.928 10 K CB -0.305 32.214 32.500 0.031 0.000 0.713 10 K HN 0.061 nan 8.250 nan 0.000 0.442 11 L N 0.447 121.702 121.223 0.053 0.000 2.093 11 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 11 L C 2.414 179.310 176.870 0.044 0.000 1.085 11 L CA 2.182 57.063 54.840 0.068 0.000 0.755 11 L CB -1.262 40.875 42.059 0.131 0.000 0.904 11 L HN 0.517 nan 8.230 nan 0.000 0.435 12 T N -5.291 109.278 114.554 0.024 0.000 3.009 12 T HA -0.070 4.280 4.350 -0.000 0.000 0.258 12 T C 1.649 176.357 174.700 0.013 0.000 1.063 12 T CA 1.202 63.309 62.100 0.013 0.000 1.139 12 T CB -0.432 68.430 68.868 -0.010 0.000 0.890 12 T HN 0.375 nan 8.240 nan 0.000 0.471 13 T N -2.837 111.724 114.554 0.012 0.000 2.990 13 T HA 0.487 4.837 4.350 -0.000 0.000 0.249 13 T C 2.007 176.709 174.700 0.004 0.000 1.039 13 T CA 0.833 62.946 62.100 0.021 0.000 1.036 13 T CB -0.210 68.696 68.868 0.063 0.000 0.994 13 T HN 0.932 nan 8.240 nan 0.000 0.489 14 G N 1.640 110.443 108.800 0.005 0.000 2.184 14 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.264 14 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.264 14 G C 0.034 174.922 174.900 -0.020 0.000 0.975 14 G CA 0.410 45.507 45.100 -0.005 0.000 0.642 14 G HN 0.689 nan 8.290 nan 0.000 0.536 15 K N 0.761 121.149 120.400 -0.020 0.000 2.118 15 K HA 0.371 4.691 4.320 -0.000 0.000 0.264 15 K C 0.217 176.797 176.600 -0.034 0.000 1.000 15 K CA -0.488 55.766 56.287 -0.055 0.000 0.929 15 K CB 0.720 33.164 32.500 -0.094 0.000 1.021 15 K HN 0.337 nan 8.250 nan 0.000 0.463 16 E N 1.846 122.013 120.200 -0.055 0.000 2.161 16 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 16 E C 0.747 177.304 176.600 -0.070 0.000 1.185 16 E CA -0.392 55.981 56.400 -0.045 0.000 0.938 16 E CB 0.682 30.367 29.700 -0.026 0.000 1.023 16 E HN 0.666 nan 8.360 nan 0.000 0.433 17 A N 4.483 127.244 122.820 -0.099 0.000 1.882 17 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 17 A C 2.251 179.658 177.584 -0.296 0.000 1.253 17 A CA 2.416 54.342 52.037 -0.185 0.000 0.664 17 A CB -0.924 17.868 19.000 -0.347 0.000 0.838 17 A HN 0.717 nan 8.150 nan 0.000 0.460 18 A N -0.780 121.746 122.820 -0.490 0.000 1.892 18 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 18 A C 2.239 179.806 177.584 -0.029 0.000 1.188 18 A CA 1.856 53.696 52.037 -0.330 0.000 0.631 18 A CB -0.723 18.189 19.000 -0.147 0.000 0.822 18 A HN 0.547 nan 8.150 nan 0.000 0.447 19 L N -0.878 120.381 121.223 0.060 0.000 2.109 19 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 19 L C 2.681 179.616 176.870 0.108 0.000 1.086 19 L CA 1.367 56.345 54.840 0.231 0.000 0.760 19 L CB -0.345 41.834 42.059 0.200 0.000 0.910 19 L HN 0.307 nan 8.230 nan 0.000 0.437 20 S N -1.599 114.054 115.700 -0.079 0.000 2.425 20 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 20 S C 1.208 175.532 174.600 -0.460 0.000 1.024 20 S CA 0.788 58.808 58.200 -0.301 0.000 0.951 20 S CB 0.025 62.904 63.200 -0.534 0.000 0.796 20 S HN 0.364 nan 8.310 nan 0.000 0.498 21 Y N -0.064 120.189 120.300 -0.079 0.000 2.499 21 Y HA 0.360 4.910 4.550 0.000 0.000 0.253 21 Y C 2.119 177.984 175.900 -0.059 0.000 1.105 21 Y CA -0.446 57.566 58.100 -0.146 0.000 1.240 21 Y CB -0.272 37.933 38.460 -0.426 0.000 1.289 21 Y HN 0.247 nan 8.280 nan 0.000 0.534 22 G N -0.562 108.219 108.800 -0.030 0.000 2.471 22 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 22 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 22 G C 0.709 175.222 174.900 -0.646 0.000 1.125 22 G CA 0.964 45.845 45.100 -0.365 0.000 0.775 22 G HN 0.343 nan 8.290 nan 0.000 0.548 23 F N -2.218 117.888 119.950 0.260 0.000 2.880 23 F HA 0.362 4.890 4.527 0.000 0.000 0.328 23 F C 0.084 176.020 175.800 0.227 0.000 1.146 23 F CA -1.845 56.303 58.000 0.247 0.000 1.135 23 F CB -0.144 39.036 39.000 0.301 0.000 1.151 23 F HN -0.031 nan 8.300 nan 0.000 0.523 24 Y N 2.330 122.740 120.300 0.183 0.000 2.620 24 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 24 Y C 1.292 177.234 175.900 0.071 0.000 1.186 24 Y CA 1.125 59.269 58.100 0.074 0.000 1.467 24 Y CB -0.055 38.378 38.460 -0.044 0.000 1.262 24 Y HN 0.410 nan 8.280 nan 0.000 0.550 25 G N 3.398 112.013 108.800 -0.309 0.000 2.574 25 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.282 25 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.282 25 G C 0.793 175.667 174.900 -0.044 0.000 1.257 25 G CA 0.108 45.015 45.100 -0.322 0.000 0.956 25 G HN 0.901 nan 8.290 nan 0.000 0.560 26 c N -0.854 117.691 118.600 -0.093 0.000 2.780 26 c HA 0.421 4.991 4.570 -0.000 0.000 0.267 26 c C 1.644 175.540 174.090 -0.324 0.000 1.266 26 c CA 1.015 57.262 56.329 -0.136 0.000 1.709 26 c CB -0.843 41.544 42.510 -0.204 0.000 1.975 26 c HN 0.642 nan 8.230 nan 0.000 0.582 27 H N -1.721 117.400 119.070 0.086 0.000 3.622 27 H HA 0.195 4.751 4.556 -0.000 0.000 0.259 27 H C 0.533 175.922 175.328 0.102 0.000 1.145 27 H CA 0.041 56.135 56.048 0.077 0.000 1.178 27 H CB 0.281 30.072 29.762 0.049 0.000 1.542 27 H HN 0.348 nan 8.280 nan 0.000 0.586 28 c N 1.612 120.368 118.600 0.260 0.000 2.604 28 c HA 0.564 5.134 4.570 -0.000 0.000 0.396 28 c C 1.531 175.731 174.090 0.185 0.000 1.282 28 c CA 0.572 57.053 56.329 0.253 0.000 2.292 28 c CB 0.294 43.005 42.510 0.336 0.000 2.633 28 c HN 0.830 nan 8.230 nan 0.000 0.620 29 G N 1.341 110.239 108.800 0.164 0.000 2.627 29 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.214 29 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.214 29 G C -0.803 174.127 174.900 0.050 0.000 1.331 29 G CA -0.409 44.735 45.100 0.073 0.000 0.891 29 G HN 0.990 nan 8.290 nan 0.000 0.539 30 V N 2.132 122.068 119.914 0.038 0.000 2.508 30 V HA 0.551 4.670 4.120 -0.000 0.000 0.281 30 V C 1.545 177.671 176.094 0.054 0.000 1.041 30 V CA 1.693 64.014 62.300 0.035 0.000 1.016 30 V CB 0.050 31.897 31.823 0.040 0.000 0.984 30 V HN 2.781 nan 8.190 nan 0.000 0.478 31 G N 3.546 112.373 108.800 0.045 0.000 2.741 31 G HA2 0.418 4.378 3.960 -0.000 0.000 0.222 31 G HA3 0.418 4.378 3.960 -0.000 0.000 0.222 31 G C 0.058 174.997 174.900 0.065 0.000 1.364 31 G CA -0.327 44.806 45.100 0.056 0.000 0.866 31 G HN 2.220 nan 8.290 nan 0.000 0.555 32 G N -1.446 107.374 108.800 0.033 0.000 2.352 32 G HA2 0.771 4.731 3.960 -0.000 0.000 0.303 32 G HA3 0.771 4.731 3.960 -0.000 0.000 0.303 32 G C -0.990 173.821 174.900 -0.149 0.000 1.593 32 G CA 0.405 45.442 45.100 -0.104 0.000 0.963 32 G HN 2.682 nan 8.290 nan 0.000 0.685 33 R N -0.276 119.969 120.500 -0.424 0.000 2.752 33 R HA 0.942 5.282 4.340 -0.000 0.000 0.277 33 R C 0.575 176.782 176.300 -0.155 0.000 1.024 33 R CA 0.533 56.547 56.100 -0.143 0.000 0.866 33 R CB 0.265 30.551 30.300 -0.022 0.000 1.278 33 R HN 2.673 nan 8.270 nan 0.000 0.473 34 G N -0.014 108.819 108.800 0.056 0.000 2.760 34 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.246 34 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.246 34 G C -0.928 174.078 174.900 0.176 0.000 1.359 34 G CA -0.351 44.795 45.100 0.077 0.000 0.861 34 G HN 0.803 nan 8.290 nan 0.000 0.541 35 S N 2.879 118.637 115.700 0.097 0.000 2.548 35 S HA 0.569 5.038 4.470 -0.000 0.000 0.277 35 S C -1.620 173.024 174.600 0.074 0.000 1.315 35 S CA -0.252 57.998 58.200 0.083 0.000 1.050 35 S CB 1.417 64.634 63.200 0.028 0.000 0.918 35 S HN 0.728 nan 8.310 nan 0.000 0.497 36 P HA 0.157 nan 4.420 nan 0.000 0.271 36 P C 0.272 177.518 177.300 -0.089 0.000 1.216 36 P CA -0.411 62.728 63.100 0.065 0.000 0.776 36 P CB 0.703 32.436 31.700 0.055 0.000 0.881 37 K N 1.555 121.805 120.400 -0.249 0.000 2.057 37 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 37 K C 0.869 177.321 176.600 -0.248 0.000 1.050 37 K CA 1.690 57.703 56.287 -0.458 0.000 0.935 37 K CB -0.310 31.471 32.500 -1.198 0.000 0.715 37 K HN 0.705 nan 8.250 nan 0.000 0.439 38 D N -3.185 117.142 120.400 -0.122 0.000 2.921 38 D HA 0.297 4.937 4.640 -0.000 0.000 0.329 38 D C 0.667 176.997 176.300 0.050 0.000 1.293 38 D CA -0.049 53.955 54.000 0.006 0.000 0.964 38 D CB 0.047 40.900 40.800 0.088 0.000 1.435 38 D HN -0.121 nan 8.370 nan 0.000 0.548 39 A N -0.239 122.622 122.820 0.069 0.000 1.883 39 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 39 A C 2.006 179.651 177.584 0.102 0.000 1.186 39 A CA 2.791 54.871 52.037 0.071 0.000 0.624 39 A CB -1.532 17.510 19.000 0.070 0.000 0.822 39 A HN 0.612 nan 8.150 nan 0.000 0.444 40 T N -0.301 114.324 114.554 0.118 0.000 2.720 40 T HA -0.168 4.181 4.350 -0.000 0.000 0.268 40 T C 1.732 176.542 174.700 0.182 0.000 1.037 40 T CA 1.755 63.931 62.100 0.125 0.000 1.144 40 T CB -0.424 68.366 68.868 -0.130 0.000 0.864 40 T HN 0.553 nan 8.240 nan 0.000 0.444 41 D N 0.642 121.155 120.400 0.188 0.000 2.144 41 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 41 D C 2.358 178.748 176.300 0.150 0.000 0.978 41 D CA 0.858 54.987 54.000 0.215 0.000 0.833 41 D CB -0.081 40.800 40.800 0.136 0.000 0.961 41 D HN 0.265 nan 8.370 nan 0.000 0.470 42 R N -0.457 120.094 120.500 0.086 0.000 2.152 42 R HA -0.081 4.258 4.340 -0.000 0.000 0.232 42 R C 2.516 178.829 176.300 0.021 0.000 1.117 42 R CA 0.967 57.081 56.100 0.024 0.000 0.981 42 R CB -0.477 29.828 30.300 0.009 0.000 0.870 42 R HN 0.311 nan 8.270 nan 0.000 0.451 43 c N -0.331 118.316 118.600 0.077 0.000 2.429 43 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 43 c C 2.773 176.866 174.090 0.005 0.000 1.262 43 c CA 0.328 56.674 56.329 0.027 0.000 1.733 43 c CB -0.777 41.778 42.510 0.074 0.000 2.010 43 c HN 0.604 nan 8.230 nan 0.000 0.483 44 c N -0.076 118.601 118.600 0.129 0.000 2.468 44 c HA 0.038 4.607 4.570 -0.000 0.000 0.277 44 c C 2.660 176.745 174.090 -0.008 0.000 1.400 44 c CA 0.282 56.666 56.329 0.092 0.000 1.770 44 c CB -1.391 41.266 42.510 0.245 0.000 1.905 44 c HN 0.531 nan 8.230 nan 0.000 0.519 45 V N 1.269 121.147 119.914 -0.061 0.000 2.295 45 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 45 V C 2.591 178.598 176.094 -0.144 0.000 1.049 45 V CA 2.617 64.790 62.300 -0.211 0.000 1.024 45 V CB -1.155 30.482 31.823 -0.311 0.000 0.648 45 V HN 0.543 nan 8.190 nan 0.000 0.447 46 T N -0.608 113.879 114.554 -0.112 0.000 2.720 46 T HA -0.309 4.041 4.350 -0.000 0.000 0.268 46 T C 1.903 176.533 174.700 -0.117 0.000 1.037 46 T CA 2.041 64.080 62.100 -0.101 0.000 1.144 46 T CB -0.252 68.561 68.868 -0.091 0.000 0.864 46 T HN 0.576 nan 8.240 nan 0.000 0.444 47 Q N 0.491 120.195 119.800 -0.159 0.000 2.079 47 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 47 Q C 1.692 177.534 176.000 -0.263 0.000 0.974 47 Q CA 1.541 57.200 55.803 -0.240 0.000 0.840 47 Q CB -0.089 28.427 28.738 -0.370 0.000 0.898 47 Q HN 0.362 nan 8.270 nan 0.000 0.430 48 D N -0.199 120.067 120.400 -0.223 0.000 2.178 48 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 48 D C 1.861 178.135 176.300 -0.044 0.000 0.980 48 D CA 0.935 54.839 54.000 -0.159 0.000 0.842 48 D CB -0.304 40.447 40.800 -0.081 0.000 0.948 48 D HN 0.333 nan 8.370 nan 0.000 0.472 49 c N -0.156 118.413 118.600 -0.053 0.000 2.440 49 c HA -0.084 4.486 4.570 -0.000 0.000 0.278 49 c C 2.998 177.090 174.090 0.005 0.000 1.295 49 c CA -0.079 56.235 56.329 -0.025 0.000 1.738 49 c CB -0.903 41.580 42.510 -0.045 0.000 1.987 49 c HN 0.475 nan 8.230 nan 0.000 0.492 50 c N -0.313 118.292 118.600 0.009 0.000 2.446 50 c HA -0.111 4.459 4.570 -0.000 0.000 0.277 50 c C 2.568 176.731 174.090 0.122 0.000 1.275 50 c CA 0.940 57.293 56.329 0.040 0.000 1.727 50 c CB -1.436 41.091 42.510 0.027 0.000 2.010 50 c HN 0.655 nan 8.230 nan 0.000 0.486 51 Y N 1.228 121.471 120.300 -0.095 0.000 2.293 51 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 51 Y C 2.503 178.369 175.900 -0.057 0.000 1.137 51 Y CA 1.831 59.880 58.100 -0.085 0.000 1.202 51 Y CB -0.635 37.770 38.460 -0.091 0.000 0.990 51 Y HN 0.409 nan 8.280 nan 0.000 0.537 52 K N 0.279 120.746 120.400 0.113 0.000 2.097 52 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 52 K C 2.114 178.726 176.600 0.019 0.000 1.050 52 K CA 1.084 57.402 56.287 0.051 0.000 0.938 52 K CB 0.005 32.525 32.500 0.034 0.000 0.718 52 K HN 0.204 nan 8.250 nan 0.000 0.442 53 R N 0.307 120.813 120.500 0.010 0.000 2.092 53 R HA -0.065 4.274 4.340 -0.000 0.000 0.231 53 R C 2.353 178.639 176.300 -0.024 0.000 1.119 53 R CA 1.090 57.184 56.100 -0.009 0.000 0.970 53 R CB -0.264 30.027 30.300 -0.015 0.000 0.864 53 R HN 0.218 nan 8.270 nan 0.000 0.440 54 L N 0.703 121.902 121.223 -0.039 0.000 2.027 54 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 54 L C 2.411 179.249 176.870 -0.054 0.000 1.074 54 L CA 1.125 55.923 54.840 -0.071 0.000 0.745 54 L CB -0.321 41.651 42.059 -0.144 0.000 0.898 54 L HN 0.117 nan 8.230 nan 0.000 0.433 55 E N 0.225 120.402 120.200 -0.039 0.000 2.110 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 55 E C 2.131 178.724 176.600 -0.012 0.000 0.988 55 E CA 0.958 57.346 56.400 -0.021 0.000 0.804 55 E CB -0.083 29.616 29.700 -0.001 0.000 0.745 55 E HN 0.327 nan 8.360 nan 0.000 0.458 56 K N 0.477 120.871 120.400 -0.010 0.000 2.148 56 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 56 K C 1.980 178.574 176.600 -0.011 0.000 1.050 56 K CA 0.538 56.821 56.287 -0.007 0.000 0.942 56 K CB -0.148 32.349 32.500 -0.005 0.000 0.724 56 K HN -0.078 nan 8.250 nan 0.000 0.446 57 R N -0.330 120.160 120.500 -0.017 0.000 2.323 57 R HA 0.026 4.366 4.340 -0.000 0.000 0.198 57 R C 1.032 177.322 176.300 -0.017 0.000 0.988 57 R CA 0.771 56.860 56.100 -0.019 0.000 1.041 57 R CB -0.241 30.043 30.300 -0.026 0.000 0.926 57 R HN 0.448 nan 8.270 nan 0.000 0.476 58 G N -0.983 107.807 108.800 -0.015 0.000 2.157 58 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 58 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 58 G C 0.403 175.294 174.900 -0.015 0.000 0.979 58 G CA 0.142 45.235 45.100 -0.011 0.000 0.650 58 G HN 0.354 nan 8.290 nan 0.000 0.529 59 c N 0.226 118.809 118.600 -0.028 0.000 2.553 59 c HA 0.735 5.305 4.570 -0.000 0.000 0.345 59 c C 1.558 175.622 174.090 -0.043 0.000 1.369 59 c CA 0.403 56.709 56.329 -0.038 0.000 2.447 59 c CB 0.732 43.205 42.510 -0.061 0.000 2.358 59 c HN 0.877 nan 8.230 nan 0.000 0.676 60 G N -0.437 108.336 108.800 -0.045 0.000 2.509 60 G HA2 0.588 4.548 3.960 -0.000 0.000 0.328 60 G HA3 0.588 4.548 3.960 -0.000 0.000 0.328 60 G C 0.342 175.171 174.900 -0.119 0.000 1.194 60 G CA 0.480 45.556 45.100 -0.041 0.000 0.967 60 G HN 0.845 nan 8.290 nan 0.000 0.488 61 T N -2.381 112.086 114.554 -0.146 0.000 3.469 61 T HA 0.151 4.501 4.350 -0.000 0.000 0.242 61 T C 1.840 176.422 174.700 -0.196 0.000 0.994 61 T CA 0.286 62.202 62.100 -0.306 0.000 1.152 61 T CB -0.220 68.334 68.868 -0.524 0.000 1.205 61 T HN 0.345 nan 8.240 nan 0.000 0.372 62 K N 1.016 121.307 120.400 -0.181 0.000 2.034 62 K HA -0.025 4.295 4.320 -0.000 0.000 0.214 62 K C 1.500 177.886 176.600 -0.356 0.000 1.051 62 K CA 2.055 58.157 56.287 -0.308 0.000 0.931 62 K CB -0.390 31.786 32.500 -0.540 0.000 0.715 62 K HN 0.342 nan 8.250 nan 0.000 0.446 63 F N 0.021 119.964 119.950 -0.012 0.000 2.695 63 F HA 0.192 4.719 4.527 -0.001 0.000 0.303 63 F C 0.397 176.182 175.800 -0.026 0.000 1.091 63 F CA -0.656 57.335 58.000 -0.016 0.000 1.300 63 F CB 0.135 39.130 39.000 -0.008 0.000 1.071 63 F HN -0.083 nan 8.300 nan 0.000 0.578 64 L N 1.845 123.134 121.223 0.109 0.000 2.385 64 L HA 0.272 4.612 4.340 -0.000 0.000 0.281 64 L C 0.705 177.601 176.870 0.043 0.000 1.106 64 L CA -0.428 54.455 54.840 0.071 0.000 0.856 64 L CB -0.184 41.898 42.059 0.038 0.000 1.186 64 L HN 0.126 nan 8.230 nan 0.000 0.453 65 S N 4.342 120.056 115.700 0.023 0.000 2.614 65 S HA 0.639 5.108 4.470 -0.000 0.000 0.265 65 S C -0.570 174.054 174.600 0.040 0.000 1.303 65 S CA -0.353 57.811 58.200 -0.060 0.000 1.000 65 S CB 1.079 64.257 63.200 -0.036 0.000 0.935 65 S HN 0.587 nan 8.310 nan 0.000 0.551 66 Y N -2.154 118.195 120.300 0.082 0.000 2.625 66 Y HA 0.735 5.284 4.550 -0.002 0.000 0.338 66 Y C -1.203 174.787 175.900 0.150 0.000 1.123 66 Y CA -1.566 56.587 58.100 0.088 0.000 1.046 66 Y CB 0.822 39.320 38.460 0.063 0.000 1.299 66 Y HN 0.420 nan 8.280 nan 0.000 0.464 67 K N 2.608 123.244 120.400 0.394 0.000 2.213 67 K HA 0.524 4.844 4.320 -0.000 0.000 0.270 67 K C -1.436 175.407 176.600 0.405 0.000 1.002 67 K CA -0.336 56.126 56.287 0.290 0.000 0.868 67 K CB 1.491 34.072 32.500 0.135 0.000 1.093 67 K HN 0.794 nan 8.250 nan 0.000 0.454 68 F N -1.187 118.876 119.950 0.187 0.000 2.626 68 F HA 0.657 5.186 4.527 0.002 0.000 0.311 68 F C -0.534 175.323 175.800 0.095 0.000 1.088 68 F CA -0.957 57.129 58.000 0.144 0.000 0.949 68 F CB 1.427 40.549 39.000 0.203 0.000 1.322 68 F HN 0.411 nan 8.300 nan 0.000 0.461 69 S N 1.218 116.912 115.700 -0.011 0.000 2.667 69 S HA 0.541 5.011 4.470 -0.000 0.000 0.292 69 S C -1.720 172.904 174.600 0.039 0.000 1.126 69 S CA -0.890 57.226 58.200 -0.141 0.000 0.881 69 S CB 1.946 65.108 63.200 -0.064 0.000 1.132 69 S HN 1.006 nan 8.310 nan 0.000 0.492 70 N N 0.721 119.420 118.700 -0.001 0.000 2.716 70 N HA 0.217 4.957 4.740 -0.000 0.000 0.253 70 N C 0.332 175.860 175.510 0.030 0.000 1.170 70 N CA -0.104 52.984 53.050 0.064 0.000 0.807 70 N CB 1.670 40.213 38.487 0.092 0.000 1.183 70 N HN 0.559 nan 8.380 nan 0.000 0.524 71 S N 1.778 117.496 115.700 0.030 0.000 2.336 71 S HA 0.092 4.562 4.470 -0.000 0.000 0.214 71 S C 1.121 175.734 174.600 0.021 0.000 1.032 71 S CA 1.831 60.042 58.200 0.018 0.000 1.001 71 S CB -0.137 63.073 63.200 0.018 0.000 0.953 71 S HN 0.657 nan 8.310 nan 0.000 0.430 72 G N -0.197 108.618 108.800 0.026 0.000 3.345 72 G HA2 0.286 4.246 3.960 -0.000 0.000 0.202 72 G HA3 0.286 4.246 3.960 -0.000 0.000 0.202 72 G C 1.077 175.994 174.900 0.030 0.000 1.740 72 G CA 0.582 45.695 45.100 0.023 0.000 0.806 72 G HN 0.637 nan 8.290 nan 0.000 0.718 73 S N -0.516 115.200 115.700 0.026 0.000 2.558 73 S HA 0.250 4.720 4.470 -0.000 0.000 0.217 73 S C 0.932 175.552 174.600 0.033 0.000 0.975 73 S CA -0.176 58.041 58.200 0.028 0.000 0.912 73 S CB 0.044 63.255 63.200 0.019 0.000 0.776 73 S HN 0.291 nan 8.310 nan 0.000 0.526 74 R N 0.664 121.185 120.500 0.036 0.000 2.410 74 R HA 0.546 4.886 4.340 -0.000 0.000 0.288 74 R C -1.065 175.276 176.300 0.068 0.000 1.051 74 R CA -0.447 55.677 56.100 0.039 0.000 1.021 74 R CB 0.432 30.750 30.300 0.031 0.000 1.032 74 R HN 0.192 nan 8.270 nan 0.000 0.481 75 I N 1.654 122.265 120.570 0.069 0.000 2.325 75 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 75 I C -0.055 176.128 176.117 0.109 0.000 1.019 75 I CA 0.425 61.798 61.300 0.122 0.000 1.302 75 I CB 1.607 39.647 38.000 0.066 0.000 1.401 75 I HN 0.522 nan 8.210 nan 0.000 0.485 76 T N 5.439 120.094 114.554 0.167 0.000 2.788 76 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 76 T C -0.363 174.434 174.700 0.160 0.000 1.009 76 T CA -0.356 61.815 62.100 0.117 0.000 0.949 76 T CB 0.346 69.265 68.868 0.084 0.000 0.946 76 T HN 0.482 nan 8.240 nan 0.000 0.453 77 c N 3.835 122.492 118.600 0.095 0.000 2.499 77 c HA 0.681 5.251 4.570 -0.000 0.000 0.386 77 c C 1.479 175.612 174.090 0.071 0.000 1.293 77 c CA -0.803 55.580 56.329 0.090 0.000 1.884 77 c CB -1.076 41.423 42.510 -0.020 0.000 2.509 77 c HN 1.026 nan 8.230 nan 0.000 0.566 78 A N 3.668 126.546 122.820 0.097 0.000 2.346 78 A HA 0.305 4.625 4.320 -0.000 0.000 0.252 78 A C 0.312 177.922 177.584 0.042 0.000 1.089 78 A CA -0.212 51.864 52.037 0.065 0.000 0.797 78 A CB 0.233 19.276 19.000 0.071 0.000 1.047 78 A HN 0.880 nan 8.150 nan 0.000 0.494 79 K N 0.907 121.325 120.400 0.029 0.000 2.378 79 K HA 0.170 4.490 4.320 -0.000 0.000 0.288 79 K C 0.155 176.770 176.600 0.025 0.000 1.057 79 K CA 0.326 56.625 56.287 0.020 0.000 0.971 79 K CB -0.043 32.465 32.500 0.014 0.000 0.975 79 K HN 0.848 nan 8.250 nan 0.000 0.475 80 Q N 1.938 121.751 119.800 0.022 0.000 2.814 80 Q HA 0.239 4.579 4.340 -0.000 0.000 0.322 80 Q C -1.319 174.692 176.000 0.018 0.000 0.861 80 Q CA -1.117 54.704 55.803 0.029 0.000 0.773 80 Q CB 0.393 29.162 28.738 0.052 0.000 1.423 80 Q HN 0.328 nan 8.270 nan 0.000 0.495 81 D N 1.332 121.745 120.400 0.022 0.000 2.506 81 D HA -0.047 4.593 4.640 -0.000 0.000 0.234 81 D C 0.954 177.256 176.300 0.004 0.000 1.143 81 D CA 1.034 55.042 54.000 0.013 0.000 0.871 81 D CB 0.987 41.798 40.800 0.017 0.000 1.190 81 D HN 0.618 nan 8.370 nan 0.000 0.459 82 S N 1.423 117.120 115.700 -0.005 0.000 2.380 82 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 82 S C 2.004 176.588 174.600 -0.027 0.000 1.050 82 S CA 1.657 59.847 58.200 -0.017 0.000 1.100 82 S CB -0.353 62.837 63.200 -0.017 0.000 0.984 82 S HN 0.732 nan 8.310 nan 0.000 0.434 83 c N 1.472 120.059 118.600 -0.022 0.000 2.413 83 c HA -0.008 4.562 4.570 -0.000 0.000 0.276 83 c C 2.855 176.925 174.090 -0.033 0.000 1.236 83 c CA 1.115 57.424 56.329 -0.034 0.000 1.735 83 c CB -1.554 40.942 42.510 -0.024 0.000 2.031 83 c HN 0.640 nan 8.230 nan 0.000 0.474 84 R N 0.411 120.914 120.500 0.005 0.000 2.081 84 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 84 R C 2.502 178.792 176.300 -0.017 0.000 1.131 84 R CA 1.606 57.737 56.100 0.053 0.000 0.960 84 R CB -0.606 29.757 30.300 0.104 0.000 0.856 84 R HN 0.534 nan 8.270 nan 0.000 0.436 85 S N 0.900 116.579 115.700 -0.034 0.000 2.359 85 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 85 S C 1.939 176.457 174.600 -0.137 0.000 1.035 85 S CA 1.425 59.581 58.200 -0.074 0.000 1.018 85 S CB -0.002 63.173 63.200 -0.042 0.000 0.876 85 S HN 0.332 nan 8.310 nan 0.000 0.448 86 Q N -0.047 119.683 119.800 -0.116 0.000 2.050 86 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 86 Q C 2.257 178.142 176.000 -0.192 0.000 0.980 86 Q CA 1.499 57.224 55.803 -0.131 0.000 0.840 86 Q CB -0.387 28.291 28.738 -0.100 0.000 0.898 86 Q HN 0.483 nan 8.270 nan 0.000 0.424 87 L N 0.641 121.733 121.223 -0.217 0.000 2.042 87 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 87 L C 2.333 178.919 176.870 -0.473 0.000 1.076 87 L CA 1.658 56.328 54.840 -0.283 0.000 0.749 87 L CB -0.938 41.015 42.059 -0.176 0.000 0.893 87 L HN 0.374 nan 8.230 nan 0.000 0.432 88 c N -0.112 118.034 118.600 -0.755 0.000 2.413 88 c HA -0.161 4.409 4.570 -0.000 0.000 0.276 88 c C 2.758 176.515 174.090 -0.554 0.000 1.236 88 c CA 1.167 56.807 56.329 -1.149 0.000 1.735 88 c CB -0.860 41.169 42.510 -0.801 0.000 2.031 88 c HN 0.616 nan 8.230 nan 0.000 0.474 89 E N -0.295 119.704 120.200 -0.336 0.000 2.106 89 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 89 E C 2.270 178.760 176.600 -0.184 0.000 0.984 89 E CA 1.444 57.718 56.400 -0.210 0.000 0.806 89 E CB -0.688 28.924 29.700 -0.146 0.000 0.750 89 E HN 0.755 nan 8.360 nan 0.000 0.458 90 c N 1.317 119.812 118.600 -0.176 0.000 2.432 90 c HA -0.131 4.439 4.570 -0.000 0.000 0.277 90 c C 2.275 176.273 174.090 -0.154 0.000 1.249 90 c CA 0.722 56.986 56.329 -0.109 0.000 1.725 90 c CB -0.735 41.781 42.510 0.010 0.000 2.028 90 c HN 0.390 nan 8.230 nan 0.000 0.477 91 D N 0.415 120.702 120.400 -0.189 0.000 2.123 91 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 91 D C 2.162 178.407 176.300 -0.092 0.000 0.976 91 D CA 0.978 54.861 54.000 -0.196 0.000 0.831 91 D CB -0.489 40.278 40.800 -0.055 0.000 0.974 91 D HN 0.536 nan 8.370 nan 0.000 0.469 92 K N 0.822 121.124 120.400 -0.163 0.000 2.063 92 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 92 K C 1.965 178.484 176.600 -0.136 0.000 1.048 92 K CA 1.406 57.608 56.287 -0.143 0.000 0.928 92 K CB -0.064 32.347 32.500 -0.148 0.000 0.713 92 K HN 0.027 nan 8.250 nan 0.000 0.442 93 A N 0.896 123.627 122.820 -0.149 0.000 1.933 93 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 93 A C 2.295 179.747 177.584 -0.219 0.000 1.175 93 A CA 1.816 53.762 52.037 -0.152 0.000 0.628 93 A CB -0.686 18.233 19.000 -0.134 0.000 0.814 93 A HN 0.519 nan 8.150 nan 0.000 0.444 94 A N -0.277 122.375 122.820 -0.279 0.000 1.897 94 A HA 0.280 4.600 4.320 -0.000 0.000 0.215 94 A C 2.496 179.602 177.584 -0.796 0.000 1.181 94 A CA 1.741 53.469 52.037 -0.515 0.000 0.620 94 A CB -0.978 17.747 19.000 -0.458 0.000 0.821 94 A HN 0.991 nan 8.150 nan 0.000 0.443 95 A N -0.088 122.499 122.820 -0.388 0.000 1.933 95 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 95 A C 2.412 179.864 177.584 -0.220 0.000 1.175 95 A CA 2.515 54.358 52.037 -0.323 0.000 0.628 95 A CB -1.322 17.606 19.000 -0.119 0.000 0.814 95 A HN 0.732 nan 8.150 nan 0.000 0.444 96 T N -3.692 110.760 114.554 -0.171 0.000 2.985 96 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 96 T C 1.919 176.567 174.700 -0.086 0.000 1.076 96 T CA 1.239 63.282 62.100 -0.095 0.000 1.135 96 T CB -1.114 67.710 68.868 -0.073 0.000 0.890 96 T HN 0.451 nan 8.240 nan 0.000 0.480 97 c N 0.499 119.004 118.600 -0.158 0.000 2.440 97 c HA 0.087 4.657 4.570 -0.000 0.000 0.278 97 c C 2.295 176.403 174.090 0.030 0.000 1.295 97 c CA 0.063 56.335 56.329 -0.096 0.000 1.738 97 c CB -1.956 40.458 42.510 -0.161 0.000 1.987 97 c HN 0.505 nan 8.230 nan 0.000 0.492 98 F N 2.054 121.929 119.950 -0.124 0.000 2.102 98 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 98 F C 2.675 178.429 175.800 -0.077 0.000 1.105 98 F CA 1.292 59.186 58.000 -0.177 0.000 1.239 98 F CB -1.650 37.029 39.000 -0.535 0.000 0.991 98 F HN 0.291 nan 8.300 nan 0.000 0.474 99 A N 0.136 123.026 122.820 0.117 0.000 1.908 99 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 99 A C 2.348 179.969 177.584 0.061 0.000 1.181 99 A CA 1.746 53.823 52.037 0.067 0.000 0.627 99 A CB -0.728 18.288 19.000 0.027 0.000 0.818 99 A HN 0.332 nan 8.150 nan 0.000 0.445 100 R N -0.317 120.214 120.500 0.052 0.000 2.115 100 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 100 R C 0.684 177.021 176.300 0.063 0.000 1.111 100 R CA 1.288 57.414 56.100 0.044 0.000 0.976 100 R CB -0.133 30.183 30.300 0.026 0.000 0.870 100 R HN 0.462 nan 8.270 nan 0.000 0.445 101 N N 0.570 119.327 118.700 0.095 0.000 2.251 101 N HA -0.011 4.729 4.740 -0.000 0.000 0.217 101 N C 0.736 176.328 175.510 0.137 0.000 1.124 101 N CA 0.109 53.224 53.050 0.109 0.000 0.843 101 N CB 0.636 39.196 38.487 0.122 0.000 1.024 101 N HN 0.203 nan 8.380 nan 0.000 0.501 102 K N 1.178 121.652 120.400 0.124 0.000 2.152 102 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 102 K C 1.738 178.409 176.600 0.118 0.000 1.048 102 K CA 1.655 58.014 56.287 0.121 0.000 0.933 102 K CB 0.067 32.603 32.500 0.060 0.000 0.721 102 K HN 0.213 nan 8.250 nan 0.000 0.447 103 T N -1.810 112.797 114.554 0.090 0.000 2.759 103 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 103 T C 1.746 176.505 174.700 0.098 0.000 1.042 103 T CA 1.795 63.941 62.100 0.077 0.000 1.140 103 T CB -0.716 68.186 68.868 0.056 0.000 0.864 103 T HN 0.359 nan 8.240 nan 0.000 0.455 104 T N -2.164 112.462 114.554 0.120 0.000 3.145 104 T HA 0.246 4.596 4.350 -0.000 0.000 0.255 104 T C 0.163 174.969 174.700 0.177 0.000 1.039 104 T CA -0.890 61.286 62.100 0.126 0.000 0.928 104 T CB -0.876 68.055 68.868 0.106 0.000 1.029 104 T HN 0.449 nan 8.240 nan 0.000 0.554 105 Y N 3.197 123.536 120.300 0.066 0.000 2.544 105 Y HA 0.396 4.946 4.550 -0.000 0.000 0.330 105 Y C -0.056 175.910 175.900 0.111 0.000 1.136 105 Y CA -0.867 57.280 58.100 0.079 0.000 1.417 105 Y CB 0.251 38.692 38.460 -0.032 0.000 1.229 105 Y HN 0.176 nan 8.280 nan 0.000 0.532 106 N N 5.279 123.932 118.700 -0.078 0.000 2.443 106 N HA 0.129 4.869 4.740 -0.000 0.000 0.269 106 N C 0.256 175.588 175.510 -0.298 0.000 0.985 106 N CA -0.698 52.273 53.050 -0.131 0.000 0.921 106 N CB 1.131 39.479 38.487 -0.231 0.000 1.195 106 N HN 0.778 nan 8.380 nan 0.000 0.492 107 K N 2.608 122.945 120.400 -0.106 0.000 2.360 107 K HA -0.052 4.267 4.320 -0.000 0.000 0.201 107 K C 0.551 177.016 176.600 -0.226 0.000 1.046 107 K CA 0.844 57.080 56.287 -0.085 0.000 0.945 107 K CB 0.146 32.651 32.500 0.008 0.000 0.750 107 K HN 0.292 nan 8.250 nan 0.000 0.464 108 K N 0.189 120.380 120.400 -0.347 0.000 2.362 108 K HA -0.107 4.212 4.320 -0.000 0.000 0.200 108 K C 0.767 177.143 176.600 -0.374 0.000 1.046 108 K CA 1.048 57.102 56.287 -0.388 0.000 0.952 108 K CB -0.037 32.136 32.500 -0.546 0.000 0.753 108 K HN 0.375 nan 8.250 nan 0.000 0.466 109 Y N 0.472 120.532 120.300 -0.399 0.000 2.467 109 Y HA 0.158 4.708 4.550 -0.001 0.000 0.250 109 Y C 2.267 177.756 175.900 -0.685 0.000 1.155 109 Y CA -0.637 57.097 58.100 -0.610 0.000 1.249 109 Y CB -0.164 37.619 38.460 -1.128 0.000 1.146 109 Y HN 0.073 nan 8.280 nan 0.000 0.524 110 Q N 0.018 119.576 119.800 -0.403 0.000 2.096 110 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 110 Q C -0.210 175.675 176.000 -0.191 0.000 0.993 110 Q CA 1.828 57.442 55.803 -0.315 0.000 0.862 110 Q CB -0.046 28.422 28.738 -0.449 0.000 0.915 110 Q HN 0.454 nan 8.270 nan 0.000 0.416 111 Y N -0.681 119.675 120.300 0.092 0.000 2.525 111 Y HA 0.232 4.782 4.550 -0.000 0.000 0.365 111 Y C -1.337 174.621 175.900 0.096 0.000 0.929 111 Y CA -1.136 57.023 58.100 0.099 0.000 1.196 111 Y CB -0.094 38.365 38.460 -0.001 0.000 1.232 111 Y HN 0.076 nan 8.280 nan 0.000 0.613 112 Y N 0.736 121.113 120.300 0.129 0.000 2.365 112 Y HA 0.331 4.881 4.550 -0.000 0.000 0.340 112 Y C 0.757 176.735 175.900 0.130 0.000 1.016 112 Y CA -0.216 57.946 58.100 0.103 0.000 1.196 112 Y CB 0.848 39.323 38.460 0.025 0.000 1.167 112 Y HN 0.177 nan 8.280 nan 0.000 0.509 113 S N 5.033 120.657 115.700 -0.126 0.000 2.455 113 S HA 0.067 4.537 4.470 -0.000 0.000 0.278 113 S C 1.076 175.624 174.600 -0.087 0.000 1.216 113 S CA -0.316 57.831 58.200 -0.088 0.000 1.055 113 S CB -0.042 63.057 63.200 -0.168 0.000 0.939 113 S HN 0.958 nan 8.310 nan 0.000 0.494 114 N N 3.887 122.604 118.700 0.028 0.000 2.247 114 N HA -0.229 4.510 4.740 -0.000 0.000 0.189 114 N C 1.815 177.314 175.510 -0.018 0.000 1.009 114 N CA 1.314 54.393 53.050 0.049 0.000 0.872 114 N CB -0.150 38.345 38.487 0.012 0.000 0.980 114 N HN 0.727 nan 8.380 nan 0.000 0.436 115 K N 0.858 121.175 120.400 -0.139 0.000 2.152 115 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 115 K C 1.013 177.525 176.600 -0.147 0.000 1.048 115 K CA 1.573 57.752 56.287 -0.180 0.000 0.933 115 K CB -0.444 31.882 32.500 -0.289 0.000 0.721 115 K HN 0.459 nan 8.250 nan 0.000 0.447 116 H N -0.003 119.033 119.070 -0.057 0.000 2.524 116 H HA 0.096 4.652 4.556 -0.000 0.000 0.282 116 H C 0.269 175.674 175.328 0.128 0.000 1.016 116 H CA -0.028 56.005 56.048 -0.024 0.000 1.270 116 H CB 0.043 29.655 29.762 -0.250 0.000 1.394 116 H HN 0.179 nan 8.280 nan 0.000 0.568 117 c N 2.423 121.170 118.600 0.245 0.000 2.629 117 c HA 0.181 4.751 4.570 -0.000 0.000 0.410 117 c C 1.081 175.231 174.090 0.100 0.000 1.339 117 c CA -0.668 55.772 56.329 0.186 0.000 1.810 117 c CB -0.317 42.256 42.510 0.105 0.000 2.549 117 c HN 0.477 nan 8.230 nan 0.000 0.589 118 R N 1.463 122.014 120.500 0.086 0.000 2.553 118 R HA 0.599 4.939 4.340 -0.000 0.000 0.263 118 R C 0.781 177.109 176.300 0.046 0.000 1.066 118 R CA 1.120 57.256 56.100 0.059 0.000 1.135 118 R CB 1.136 31.469 30.300 0.055 0.000 1.148 118 R HN 1.106 nan 8.270 nan 0.000 0.558 119 G N 0.607 109.430 108.800 0.039 0.000 2.693 119 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 119 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 119 G C -0.855 174.071 174.900 0.043 0.000 1.354 119 G CA -0.015 45.107 45.100 0.036 0.000 0.873 119 G HN 0.665 nan 8.290 nan 0.000 0.562 120 S N -1.290 114.438 115.700 0.047 0.000 2.599 120 S HA 0.766 5.236 4.470 -0.000 0.000 0.294 120 S C 0.596 175.243 174.600 0.078 0.000 1.094 120 S CA 0.817 59.051 58.200 0.056 0.000 0.931 120 S CB 1.104 64.328 63.200 0.038 0.000 1.093 120 S HN 2.180 nan 8.310 nan 0.000 0.488 121 T N 3.063 117.681 114.554 0.107 0.000 2.866 121 T HA 0.233 4.583 4.350 -0.000 0.000 0.293 121 T C -2.142 172.575 174.700 0.029 0.000 1.005 121 T CA -0.798 61.374 62.100 0.120 0.000 1.162 121 T CB -0.413 68.541 68.868 0.143 0.000 0.968 121 T HN 0.524 nan 8.240 nan 0.000 0.530 122 P HA 0.164 nan 4.420 nan 0.000 0.269 122 P C 0.040 177.316 177.300 -0.039 0.000 1.215 122 P CA -0.547 62.532 63.100 -0.035 0.000 0.780 122 P CB 0.681 32.344 31.700 -0.061 0.000 0.898 123 R N 0.637 121.122 120.500 -0.025 0.000 2.643 123 R HA 0.193 4.533 4.340 -0.000 0.000 0.270 123 R C 0.457 176.737 176.300 -0.033 0.000 1.061 123 R CA -0.363 55.724 56.100 -0.022 0.000 1.107 123 R CB 0.062 30.353 30.300 -0.014 0.000 0.999 123 R HN 0.525 nan 8.270 nan 0.000 0.460 124 c N 0.000 118.582 118.600 -0.030 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.308 56.329 -0.034 0.000 1.963 124 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568