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 3eyk_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWQGLIDG WYGFRHQNAE GTGTAADLKS TQAAIDQING DATA SEQUENCE KLNRLIEKTN EKYHQIEKEF EQVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDV TDSEMNKLFE RVRRQLRENA EDQGNGCFEI FHQcDNNcIE DATA SEQUENCE SIRNGTYDHN IYRDEAINNR IK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.061 3.960 0.168 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 L N 0.049 121.255 121.223 -0.028 0.000 2.261 2 L HA -0.043 4.397 4.340 0.168 0.000 0.216 2 L C 2.047 178.694 176.870 -0.371 0.000 1.114 2 L CA 1.390 56.104 54.840 -0.210 0.000 0.777 2 L CB -0.262 41.608 42.059 -0.315 0.000 0.910 2 L HN 0.533 nan 8.230 nan 0.000 0.440 3 F N -1.039 118.904 119.950 -0.011 0.000 2.717 3 F HA 0.243 4.800 4.527 0.049 0.000 0.295 3 F C 1.861 177.669 175.800 0.013 0.000 1.117 3 F CA 0.530 58.535 58.000 0.008 0.000 1.361 3 F CB 0.004 39.008 39.000 0.006 0.000 1.112 3 F HN 0.084 nan 8.300 nan 0.000 0.594 4 G N 0.602 109.451 108.800 0.083 0.000 2.179 4 G HA2 -0.292 3.769 3.960 0.168 0.000 0.257 4 G HA3 -0.292 3.769 3.960 0.168 0.000 0.257 4 G C 1.020 175.831 174.900 -0.148 0.000 1.010 4 G CA 0.489 45.598 45.100 0.015 0.000 0.736 4 G HN 0.574 nan 8.290 nan 0.000 0.513 5 A N -0.661 121.972 122.820 -0.313 0.000 1.881 5 A HA 0.641 5.062 4.320 0.168 0.000 0.210 5 A C 1.260 178.449 177.584 -0.658 0.000 1.239 5 A CA 0.866 52.341 52.037 -0.937 0.000 0.629 5 A CB 0.127 18.747 19.000 -0.633 0.000 0.906 5 A HN 0.703 nan 8.150 nan 0.000 0.460 6 I N -0.150 120.219 120.570 -0.335 0.000 2.529 6 I HA 0.312 4.583 4.170 0.168 0.000 0.284 6 I C 1.342 177.339 176.117 -0.200 0.000 1.082 6 I CA 0.424 61.579 61.300 -0.241 0.000 1.406 6 I CB 0.913 38.830 38.000 -0.140 0.000 1.405 6 I HN 0.550 nan 8.210 nan 0.000 0.548 7 A N 4.141 126.848 122.820 -0.188 0.000 2.798 7 A HA -0.173 4.248 4.320 0.168 0.000 0.282 7 A C 0.795 178.298 177.584 -0.136 0.000 1.464 7 A CA 1.243 53.195 52.037 -0.141 0.000 0.844 7 A CB -2.106 16.832 19.000 -0.103 0.000 1.006 7 A HN 1.104 nan 8.150 nan 0.000 0.577 8 G N -1.645 107.034 108.800 -0.201 0.000 3.366 8 G HA2 0.521 4.582 3.960 0.168 0.000 0.179 8 G HA3 0.521 4.582 3.960 0.168 0.000 0.179 8 G C 0.534 175.328 174.900 -0.176 0.000 1.143 8 G CA 0.139 45.140 45.100 -0.164 0.000 0.810 8 G HN 1.109 nan 8.290 nan 0.000 0.697 9 F N 0.756 120.630 119.950 -0.127 0.000 2.641 9 F HA 0.397 5.011 4.527 0.146 0.000 0.298 9 F C 0.558 176.256 175.800 -0.172 0.000 1.146 9 F CA -0.549 57.357 58.000 -0.156 0.000 1.464 9 F CB -0.223 38.652 39.000 -0.208 0.000 1.101 9 F HN -0.187 nan 8.300 nan 0.000 0.585 10 I N 2.468 122.743 120.570 -0.493 0.000 2.291 10 I HA 0.086 4.357 4.170 0.168 0.000 0.292 10 I C 1.436 177.421 176.117 -0.219 0.000 1.064 10 I CA -0.232 60.870 61.300 -0.330 0.000 1.269 10 I CB 0.692 38.421 38.000 -0.453 0.000 1.418 10 I HN 0.306 nan 8.210 nan 0.000 0.485 11 E N 6.786 126.915 120.200 -0.118 0.000 2.049 11 E HA -0.187 4.264 4.350 0.168 0.000 0.198 11 E C 0.370 176.906 176.600 -0.106 0.000 1.007 11 E CA 1.396 57.748 56.400 -0.081 0.000 0.809 11 E CB 0.402 30.086 29.700 -0.028 0.000 0.749 11 E HN 0.857 nan 8.360 nan 0.000 0.450 12 N N -1.572 117.052 118.700 -0.128 0.000 3.039 12 N HA 0.281 5.122 4.740 0.168 0.000 0.257 12 N C -0.537 174.824 175.510 -0.248 0.000 1.497 12 N CA -0.457 52.508 53.050 -0.142 0.000 0.861 12 N CB 1.143 39.590 38.487 -0.066 0.000 1.479 12 N HN 0.067 nan 8.380 nan 0.000 0.547 13 G N -1.041 107.627 108.800 -0.220 0.000 2.488 13 G HA2 0.463 4.523 3.960 0.168 0.000 0.318 13 G HA3 0.463 4.523 3.960 0.168 0.000 0.318 13 G C -1.147 173.691 174.900 -0.105 0.000 1.188 13 G CA -0.587 44.332 45.100 -0.301 0.000 0.944 13 G HN 0.422 nan 8.290 nan 0.000 0.495 14 W N 1.002 122.267 121.300 -0.058 0.000 2.288 14 W HA 0.347 5.112 4.660 0.174 0.000 0.325 14 W C 1.105 177.593 176.519 -0.051 0.000 1.019 14 W CA -0.935 56.386 57.345 -0.041 0.000 1.403 14 W CB 0.582 30.030 29.460 -0.019 0.000 1.226 14 W HN 0.707 nan 8.180 nan 0.000 0.391 15 Q N 1.564 121.455 119.800 0.151 0.000 2.297 15 Q HA -0.118 4.323 4.340 0.168 0.000 0.208 15 Q C 1.985 178.023 176.000 0.063 0.000 0.981 15 Q CA 1.530 57.372 55.803 0.065 0.000 0.876 15 Q CB 0.054 28.813 28.738 0.034 0.000 0.921 15 Q HN 0.687 nan 8.270 nan 0.000 0.446 16 G N 0.165 109.015 108.800 0.084 0.000 2.985 16 G HA2 0.022 4.082 3.960 0.168 0.000 0.209 16 G HA3 0.022 4.082 3.960 0.168 0.000 0.209 16 G C 0.263 175.204 174.900 0.069 0.000 1.165 16 G CA -0.303 44.824 45.100 0.045 0.000 0.776 16 G HN 0.152 nan 8.290 nan 0.000 0.541 17 L N 2.221 123.527 121.223 0.137 0.000 2.356 17 L HA 0.408 4.849 4.340 0.168 0.000 0.282 17 L C 1.151 178.083 176.870 0.103 0.000 1.132 17 L CA -0.439 54.496 54.840 0.159 0.000 0.923 17 L CB -0.025 42.204 42.059 0.282 0.000 1.278 17 L HN 0.282 nan 8.230 nan 0.000 0.436 18 I N -0.367 120.252 120.570 0.082 0.000 3.956 18 I HA 0.336 4.607 4.170 0.168 0.000 0.333 18 I C 0.066 176.232 176.117 0.082 0.000 1.302 18 I CA 0.157 61.495 61.300 0.063 0.000 1.122 18 I CB 0.072 38.097 38.000 0.042 0.000 1.013 18 I HN 0.489 nan 8.210 nan 0.000 0.405 19 D N 0.682 121.144 120.400 0.105 0.000 2.650 19 D HA 0.422 5.163 4.640 0.168 0.000 0.265 19 D C 0.388 176.775 176.300 0.144 0.000 1.339 19 D CA -0.206 53.860 54.000 0.111 0.000 0.816 19 D CB 0.652 41.505 40.800 0.090 0.000 1.091 19 D HN 0.353 nan 8.370 nan 0.000 0.483 20 G N -0.827 108.086 108.800 0.189 0.000 2.523 20 G HA2 0.300 4.360 3.960 0.168 0.000 0.291 20 G HA3 0.300 4.360 3.960 0.168 0.000 0.291 20 G C -1.157 173.932 174.900 0.315 0.000 1.450 20 G CA -0.853 44.389 45.100 0.237 0.000 0.790 20 G HN -0.035 nan 8.290 nan 0.000 0.496 21 W N -0.522 120.714 121.300 -0.107 0.000 2.762 21 W HA 0.424 5.182 4.660 0.162 0.000 0.265 21 W C 0.072 176.253 176.519 -0.564 0.000 1.263 21 W CA -0.181 56.932 57.345 -0.387 0.000 1.411 21 W CB -0.018 29.101 29.460 -0.569 0.000 1.065 21 W HN 0.379 nan 8.180 nan 0.000 0.609 22 Y N -0.729 119.695 120.300 0.206 0.000 2.524 22 Y HA 0.684 5.339 4.550 0.176 0.000 0.347 22 Y C 0.658 176.611 175.900 0.088 0.000 1.005 22 Y CA -0.954 57.185 58.100 0.066 0.000 1.025 22 Y CB 1.869 40.336 38.460 0.012 0.000 1.275 22 Y HN -0.211 nan 8.280 nan 0.000 0.460 23 G N 0.819 109.763 108.800 0.241 0.000 2.606 23 G HA2 0.630 4.690 3.960 0.168 0.000 0.300 23 G HA3 0.630 4.690 3.960 0.168 0.000 0.300 23 G C -2.320 172.721 174.900 0.235 0.000 1.360 23 G CA -0.877 44.392 45.100 0.282 0.000 0.783 23 G HN 0.276 nan 8.290 nan 0.000 0.484 24 F N 0.377 120.561 119.950 0.391 0.000 2.458 24 F HA 0.699 5.329 4.527 0.171 0.000 0.336 24 F C 0.642 176.567 175.800 0.210 0.000 1.114 24 F CA -0.773 57.428 58.000 0.335 0.000 0.987 24 F CB 2.196 41.321 39.000 0.209 0.000 1.130 24 F HN 0.183 nan 8.300 nan 0.000 0.458 25 R N 4.139 124.826 120.500 0.313 0.000 2.439 25 R HA 0.308 4.749 4.340 0.168 0.000 0.310 25 R C -0.996 175.379 176.300 0.125 0.000 0.955 25 R CA -0.494 55.593 56.100 -0.022 0.000 0.853 25 R CB 0.901 30.887 30.300 -0.523 0.000 1.171 25 R HN 0.934 nan 8.270 nan 0.000 0.449 26 H N 1.965 121.048 119.070 0.022 0.000 2.754 26 H HA 0.481 5.137 4.556 0.167 0.000 0.352 26 H C -1.297 174.022 175.328 -0.015 0.000 1.213 26 H CA -0.837 55.226 56.048 0.024 0.000 1.244 26 H CB 2.000 31.771 29.762 0.015 0.000 1.843 26 H HN 0.496 nan 8.280 nan 0.000 0.587 27 Q N 1.440 121.270 119.800 0.049 0.000 2.263 27 Q HA 0.249 4.690 4.340 0.168 0.000 0.262 27 Q C -1.038 175.009 176.000 0.078 0.000 0.984 27 Q CA -0.877 54.916 55.803 -0.016 0.000 0.813 27 Q CB 2.263 30.977 28.738 -0.039 0.000 1.299 27 Q HN 0.852 nan 8.270 nan 0.000 0.428 28 N N 0.047 118.804 118.700 0.095 0.000 3.387 28 N HA 0.424 5.265 4.740 0.168 0.000 0.322 28 N C 0.111 175.642 175.510 0.034 0.000 1.588 28 N CA -0.301 52.787 53.050 0.063 0.000 0.778 28 N CB 0.057 38.594 38.487 0.084 0.000 1.883 28 N HN 0.372 nan 8.380 nan 0.000 0.628 29 A N -0.569 122.266 122.820 0.026 0.000 2.070 29 A HA -0.093 4.327 4.320 0.168 0.000 0.220 29 A C 1.294 178.892 177.584 0.023 0.000 1.159 29 A CA 1.375 53.424 52.037 0.020 0.000 0.656 29 A CB -0.733 18.280 19.000 0.022 0.000 0.800 29 A HN 0.730 nan 8.150 nan 0.000 0.453 30 E N -1.751 118.472 120.200 0.037 0.000 2.472 30 E HA 0.374 4.825 4.350 0.168 0.000 0.196 30 E C 1.006 177.625 176.600 0.032 0.000 1.033 30 E CA 0.237 56.659 56.400 0.036 0.000 0.886 30 E CB 0.337 30.064 29.700 0.045 0.000 0.944 30 E HN 0.632 nan 8.360 nan 0.000 0.492 31 G N 0.433 109.249 108.800 0.027 0.000 2.225 31 G HA2 -0.106 3.955 3.960 0.168 0.000 0.203 31 G HA3 -0.106 3.955 3.960 0.168 0.000 0.203 31 G C -0.751 174.103 174.900 -0.077 0.000 1.335 31 G CA -0.266 44.825 45.100 -0.015 0.000 1.183 31 G HN 0.047 nan 8.290 nan 0.000 0.488 32 T N -1.126 113.325 114.554 -0.171 0.000 2.883 32 T HA 0.847 5.298 4.350 0.168 0.000 0.301 32 T C -0.245 174.183 174.700 -0.454 0.000 1.158 32 T CA 0.951 62.799 62.100 -0.421 0.000 1.007 32 T CB 1.465 70.169 68.868 -0.274 0.000 1.186 32 T HN 2.380 nan 8.240 nan 0.000 0.499 33 G N 1.120 109.492 108.800 -0.713 0.000 2.579 33 G HA2 0.549 4.609 3.960 0.168 0.000 0.292 33 G HA3 0.549 4.609 3.960 0.168 0.000 0.292 33 G C -1.400 173.410 174.900 -0.150 0.000 1.484 33 G CA -0.525 44.423 45.100 -0.254 0.000 0.813 33 G HN 0.773 nan 8.290 nan 0.000 0.515 34 T N 0.104 114.622 114.554 -0.060 0.000 2.841 34 T HA 0.817 5.267 4.350 0.168 0.000 0.283 34 T C -0.096 174.657 174.700 0.088 0.000 1.000 34 T CA 0.106 62.186 62.100 -0.034 0.000 0.977 34 T CB 1.633 70.390 68.868 -0.186 0.000 0.979 34 T HN 1.435 nan 8.240 nan 0.000 0.446 35 A N 1.829 124.765 122.820 0.193 0.000 2.498 35 A HA 0.930 5.350 4.320 0.168 0.000 0.298 35 A C -0.509 177.271 177.584 0.327 0.000 1.075 35 A CA -0.934 51.231 52.037 0.215 0.000 0.714 35 A CB 1.276 20.378 19.000 0.170 0.000 1.299 35 A HN 1.050 nan 8.150 nan 0.000 0.407 36 A N 0.556 123.538 122.820 0.269 0.000 2.327 36 A HA 0.569 4.989 4.320 0.168 0.000 0.283 36 A C -0.398 177.393 177.584 0.345 0.000 1.127 36 A CA -0.139 52.070 52.037 0.287 0.000 0.810 36 A CB 0.191 19.315 19.000 0.207 0.000 1.066 36 A HN 0.815 nan 8.150 nan 0.000 0.492 37 D N 1.565 122.173 120.400 0.345 0.000 2.317 37 D HA 0.328 5.069 4.640 0.168 0.000 0.234 37 D C 0.788 177.223 176.300 0.225 0.000 1.112 37 D CA -0.411 53.797 54.000 0.348 0.000 0.840 37 D CB 0.852 41.791 40.800 0.231 0.000 1.078 37 D HN 0.315 nan 8.370 nan 0.000 0.486 38 L N 4.676 126.004 121.223 0.175 0.000 2.044 38 L HA 0.054 4.495 4.340 0.168 0.000 0.205 38 L C 1.881 178.793 176.870 0.070 0.000 1.075 38 L CA 1.532 56.435 54.840 0.105 0.000 0.747 38 L CB -0.155 41.951 42.059 0.078 0.000 0.903 38 L HN 0.359 nan 8.230 nan 0.000 0.435 39 K N -0.415 120.027 120.400 0.071 0.000 2.032 39 K HA -0.170 4.250 4.320 0.168 0.000 0.209 39 K C 2.249 178.855 176.600 0.011 0.000 1.048 39 K CA 1.941 58.247 56.287 0.032 0.000 0.927 39 K CB -0.351 32.168 32.500 0.032 0.000 0.712 39 K HN 0.582 nan 8.250 nan 0.000 0.441 40 S N -0.124 115.588 115.700 0.019 0.000 2.371 40 S HA -0.116 4.455 4.470 0.168 0.000 0.224 40 S C 2.077 176.757 174.600 0.133 0.000 1.029 40 S CA 1.565 59.735 58.200 -0.049 0.000 0.978 40 S CB -0.673 62.383 63.200 -0.242 0.000 0.833 40 S HN 0.160 nan 8.310 nan 0.000 0.466 41 T N 1.914 116.624 114.554 0.259 0.000 2.684 41 T HA -0.147 4.304 4.350 0.168 0.000 0.267 41 T C 1.975 176.566 174.700 -0.183 0.000 1.036 41 T CA 1.890 64.050 62.100 0.101 0.000 1.148 41 T CB -0.538 68.356 68.868 0.043 0.000 0.863 41 T HN 0.448 nan 8.240 nan 0.000 0.436 42 Q N 1.019 120.757 119.800 -0.103 0.000 2.084 42 Q HA 0.076 4.517 4.340 0.168 0.000 0.202 42 Q C 2.331 178.255 176.000 -0.127 0.000 0.978 42 Q CA 1.696 57.419 55.803 -0.133 0.000 0.844 42 Q CB -0.717 27.981 28.738 -0.067 0.000 0.898 42 Q HN 0.522 nan 8.270 nan 0.000 0.426 43 A N 0.020 122.794 122.820 -0.077 0.000 1.933 43 A HA -0.074 4.347 4.320 0.168 0.000 0.218 43 A C 2.226 179.767 177.584 -0.071 0.000 1.175 43 A CA 1.872 53.871 52.037 -0.063 0.000 0.628 43 A CB -1.042 17.927 19.000 -0.053 0.000 0.814 43 A HN 0.484 nan 8.150 nan 0.000 0.444 44 A N -0.132 122.645 122.820 -0.073 0.000 1.872 44 A HA -0.004 4.417 4.320 0.168 0.000 0.214 44 A C 2.123 179.546 177.584 -0.268 0.000 1.187 44 A CA 1.366 53.361 52.037 -0.070 0.000 0.614 44 A CB -0.574 18.510 19.000 0.140 0.000 0.826 44 A HN 0.461 nan 8.150 nan 0.000 0.442 45 I N 0.058 120.303 120.570 -0.541 0.000 2.208 45 I HA -0.266 4.004 4.170 0.168 0.000 0.245 45 I C 1.909 177.899 176.117 -0.212 0.000 1.097 45 I CA 1.563 62.552 61.300 -0.520 0.000 1.363 45 I CB -0.490 37.166 38.000 -0.574 0.000 1.051 45 I HN 0.262 nan 8.210 nan 0.000 0.413 46 D N 0.532 120.839 120.400 -0.155 0.000 2.104 46 D HA -0.219 4.521 4.640 0.168 0.000 0.194 46 D C 2.253 178.530 176.300 -0.038 0.000 0.994 46 D CA 1.336 55.290 54.000 -0.077 0.000 0.830 46 D CB -0.302 40.463 40.800 -0.058 0.000 0.959 46 D HN 0.418 nan 8.370 nan 0.000 0.452 47 Q N -0.326 119.456 119.800 -0.029 0.000 2.079 47 Q HA -0.086 4.355 4.340 0.168 0.000 0.200 47 Q C 2.239 178.263 176.000 0.041 0.000 0.974 47 Q CA 0.647 56.462 55.803 0.019 0.000 0.840 47 Q CB 0.112 28.869 28.738 0.033 0.000 0.898 47 Q HN 0.291 nan 8.270 nan 0.000 0.430 48 I N 1.153 121.742 120.570 0.031 0.000 2.252 48 I HA -0.231 4.040 4.170 0.168 0.000 0.245 48 I C 1.716 177.862 176.117 0.047 0.000 1.102 48 I CA 1.145 62.485 61.300 0.068 0.000 1.385 48 I CB -1.236 36.834 38.000 0.117 0.000 1.064 48 I HN 0.242 nan 8.210 nan 0.000 0.414 49 N N 1.472 120.180 118.700 0.014 0.000 2.084 49 N HA -0.112 4.729 4.740 0.168 0.000 0.190 49 N C 2.052 177.573 175.510 0.018 0.000 1.030 49 N CA 1.584 54.641 53.050 0.013 0.000 0.849 49 N CB -0.789 37.692 38.487 -0.009 0.000 1.012 49 N HN 0.404 nan 8.380 nan 0.000 0.423 50 G N 1.795 110.605 108.800 0.016 0.000 2.513 50 G HA2 -0.343 3.717 3.960 0.168 0.000 0.219 50 G HA3 -0.343 3.717 3.960 0.168 0.000 0.219 50 G C 1.423 176.342 174.900 0.031 0.000 1.160 50 G CA 1.706 46.819 45.100 0.022 0.000 0.767 50 G HN 0.566 nan 8.290 nan 0.000 0.571 51 K N -0.069 120.359 120.400 0.046 0.000 2.366 51 K HA 0.302 4.722 4.320 0.168 0.000 0.198 51 K C 2.215 178.839 176.600 0.041 0.000 1.044 51 K CA 0.459 56.776 56.287 0.050 0.000 0.973 51 K CB -0.175 32.371 32.500 0.078 0.000 0.767 51 K HN 0.360 nan 8.250 nan 0.000 0.475 52 L N 1.125 122.371 121.223 0.038 0.000 2.127 52 L HA -0.036 4.404 4.340 0.168 0.000 0.203 52 L C 1.739 178.622 176.870 0.022 0.000 1.080 52 L CA 0.638 55.497 54.840 0.031 0.000 0.768 52 L CB -0.316 41.764 42.059 0.033 0.000 0.924 52 L HN 0.259 nan 8.230 nan 0.000 0.444 53 N N 0.063 118.775 118.700 0.019 0.000 2.244 53 N HA -0.193 4.648 4.740 0.168 0.000 0.183 53 N C 1.874 177.392 175.510 0.014 0.000 1.016 53 N CA 0.880 53.938 53.050 0.014 0.000 0.866 53 N CB -0.240 38.254 38.487 0.012 0.000 0.980 53 N HN 0.143 nan 8.380 nan 0.000 0.430 54 R N 1.068 121.578 120.500 0.017 0.000 2.105 54 R HA 0.084 4.525 4.340 0.168 0.000 0.239 54 R C 1.800 178.110 176.300 0.017 0.000 1.135 54 R CA 0.804 56.914 56.100 0.017 0.000 0.967 54 R CB -0.327 29.985 30.300 0.020 0.000 0.861 54 R HN 0.203 nan 8.270 nan 0.000 0.442 55 L N 1.061 122.294 121.223 0.018 0.000 2.610 55 L HA 0.038 4.478 4.340 0.168 0.000 0.232 55 L C 1.728 178.602 176.870 0.006 0.000 1.149 55 L CA 0.346 55.195 54.840 0.015 0.000 0.872 55 L CB -0.244 41.825 42.059 0.017 0.000 0.992 55 L HN 0.368 nan 8.230 nan 0.000 0.447 56 I N -3.218 117.355 120.570 0.005 0.000 3.081 56 I HA 0.079 4.349 4.170 0.168 0.000 0.274 56 I C 0.454 176.568 176.117 -0.004 0.000 1.178 56 I CA -0.169 61.130 61.300 -0.002 0.000 1.460 56 I CB -0.165 37.835 38.000 -0.000 0.000 1.137 56 I HN 0.013 nan 8.210 nan 0.000 0.443 57 E N 4.500 124.702 120.200 0.003 0.000 2.924 57 E HA -0.045 4.405 4.350 0.168 0.000 0.236 57 E C -0.562 176.036 176.600 -0.003 0.000 1.028 57 E CA 0.558 56.961 56.400 0.004 0.000 0.952 57 E CB -0.006 29.701 29.700 0.011 0.000 0.918 57 E HN 0.375 nan 8.360 nan 0.000 0.536 58 K N 2.616 123.010 120.400 -0.009 0.000 2.268 58 K HA 0.102 4.522 4.320 0.168 0.000 0.276 58 K C 0.220 176.808 176.600 -0.020 0.000 1.080 58 K CA -0.112 56.162 56.287 -0.022 0.000 0.910 58 K CB 0.817 33.302 32.500 -0.024 0.000 1.163 58 K HN 0.460 nan 8.250 nan 0.000 0.465 59 T N -0.804 113.733 114.554 -0.028 0.000 3.415 59 T HA 0.123 4.574 4.350 0.168 0.000 0.282 59 T C -0.180 174.492 174.700 -0.048 0.000 1.007 59 T CA -0.702 61.386 62.100 -0.020 0.000 0.958 59 T CB -0.416 68.456 68.868 0.006 0.000 1.171 59 T HN 0.252 nan 8.240 nan 0.000 0.500 60 N N 1.874 120.523 118.700 -0.085 0.000 2.816 60 N HA 0.310 5.150 4.740 0.168 0.000 0.236 60 N C -1.212 174.220 175.510 -0.130 0.000 1.076 60 N CA -0.334 52.639 53.050 -0.128 0.000 0.902 60 N CB 0.947 39.308 38.487 -0.209 0.000 1.149 60 N HN 0.525 nan 8.380 nan 0.000 0.506 61 E N 2.628 122.761 120.200 -0.111 0.000 2.279 61 E HA 0.284 4.735 4.350 0.168 0.000 0.252 61 E C -1.181 175.283 176.600 -0.227 0.000 0.894 61 E CA -0.747 55.556 56.400 -0.161 0.000 0.785 61 E CB 0.437 30.106 29.700 -0.051 0.000 1.237 61 E HN 0.173 nan 8.360 nan 0.000 0.418 62 K N 3.457 123.612 120.400 -0.409 0.000 2.397 62 K HA 0.316 4.737 4.320 0.168 0.000 0.253 62 K C -0.933 175.290 176.600 -0.627 0.000 0.932 62 K CA -0.573 55.503 56.287 -0.351 0.000 0.795 62 K CB 1.402 33.790 32.500 -0.187 0.000 1.159 62 K HN 0.430 nan 8.250 nan 0.000 0.424 63 Y N 0.157 120.468 120.300 0.019 0.000 2.744 63 Y HA 0.138 4.789 4.550 0.168 0.000 0.150 63 Y C 0.703 176.643 175.900 0.066 0.000 0.892 63 Y CA -0.178 57.947 58.100 0.040 0.000 1.598 63 Y CB -0.452 38.038 38.460 0.049 0.000 1.096 63 Y HN 0.555 nan 8.280 nan 0.000 0.405 64 H N 1.625 120.806 119.070 0.185 0.000 3.070 64 H HA 0.090 4.746 4.556 0.168 0.000 0.313 64 H C -0.211 175.152 175.328 0.059 0.000 0.997 64 H CA 0.603 56.705 56.048 0.090 0.000 1.438 64 H CB 0.395 30.202 29.762 0.074 0.000 1.455 64 H HN 0.407 nan 8.280 nan 0.000 0.575 65 Q N 3.173 122.759 119.800 -0.357 0.000 3.065 65 Q HA 0.451 4.892 4.340 0.168 0.000 0.208 65 Q C -0.393 175.442 176.000 -0.275 0.000 1.163 65 Q CA -0.436 55.240 55.803 -0.211 0.000 0.338 65 Q CB 0.964 29.624 28.738 -0.130 0.000 5.725 65 Q HN 0.715 nan 8.270 nan 0.000 0.301 66 I N -1.787 118.674 120.570 -0.182 0.000 2.969 66 I HA 0.511 4.782 4.170 0.168 0.000 0.307 66 I C -0.777 175.268 176.117 -0.120 0.000 1.149 66 I CA -1.257 59.968 61.300 -0.125 0.000 1.008 66 I CB 1.972 39.968 38.000 -0.006 0.000 1.232 66 I HN 0.115 nan 8.210 nan 0.000 0.435 67 E N 2.680 122.819 120.200 -0.101 0.000 2.413 67 E HA 0.101 4.552 4.350 0.168 0.000 0.263 67 E C -0.328 176.137 176.600 -0.226 0.000 1.015 67 E CA 0.265 56.532 56.400 -0.221 0.000 0.916 67 E CB 0.961 30.454 29.700 -0.344 0.000 0.947 67 E HN 0.597 nan 8.360 nan 0.000 0.440 68 K N 1.258 121.474 120.400 -0.306 0.000 2.450 68 K HA 0.169 4.590 4.320 0.168 0.000 0.206 68 K C 0.011 176.492 176.600 -0.199 0.000 1.148 68 K CA 0.108 56.308 56.287 -0.146 0.000 1.014 68 K CB 0.938 33.405 32.500 -0.054 0.000 0.966 68 K HN 0.373 nan 8.250 nan 0.000 0.566 69 E N 0.039 119.943 120.200 -0.494 0.000 2.336 69 E HA 0.500 4.951 4.350 0.168 0.000 0.267 69 E C -1.356 174.802 176.600 -0.736 0.000 0.906 69 E CA -0.819 55.371 56.400 -0.351 0.000 0.781 69 E CB 1.848 31.463 29.700 -0.141 0.000 1.261 69 E HN -0.153 nan 8.360 nan 0.000 0.436 70 F N 0.311 120.267 119.950 0.011 0.000 2.569 70 F HA 0.263 4.890 4.527 0.168 0.000 0.312 70 F C 0.957 176.763 175.800 0.011 0.000 1.109 70 F CA -0.586 57.421 58.000 0.012 0.000 0.919 70 F CB 1.873 40.881 39.000 0.013 0.000 1.211 70 F HN 0.475 nan 8.300 nan 0.000 0.446 71 E N 0.428 120.727 120.200 0.165 0.000 2.442 71 E HA -0.011 4.440 4.350 0.168 0.000 0.195 71 E C -0.140 176.518 176.600 0.097 0.000 1.030 71 E CA 0.416 56.875 56.400 0.098 0.000 0.869 71 E CB 0.522 30.259 29.700 0.061 0.000 0.857 71 E HN 0.521 nan 8.360 nan 0.000 0.505 72 Q N -0.404 119.469 119.800 0.122 0.000 2.426 72 Q HA 0.171 4.612 4.340 0.168 0.000 0.278 72 Q C -1.278 174.756 176.000 0.055 0.000 1.007 72 Q CA -0.661 55.187 55.803 0.075 0.000 0.850 72 Q CB 1.781 30.556 28.738 0.061 0.000 1.427 72 Q HN 0.013 nan 8.270 nan 0.000 0.391 73 V N 0.810 120.738 119.914 0.023 0.000 2.872 73 V HA 0.311 4.532 4.120 0.168 0.000 0.307 73 V C -0.032 176.050 176.094 -0.020 0.000 1.072 73 V CA 0.610 62.903 62.300 -0.012 0.000 1.148 73 V CB 1.171 32.986 31.823 -0.014 0.000 0.954 73 V HN 1.047 nan 8.190 nan 0.000 0.490 74 E N 2.371 122.537 120.200 -0.056 0.000 2.576 74 E HA 0.398 4.849 4.350 0.168 0.000 0.214 74 E C 1.107 177.672 176.600 -0.058 0.000 0.859 74 E CA 0.446 56.816 56.400 -0.049 0.000 1.399 74 E CB 1.221 30.885 29.700 -0.059 0.000 1.374 74 E HN 1.312 nan 8.360 nan 0.000 0.718 75 G N 2.076 110.829 108.800 -0.079 0.000 2.554 75 G HA2 -0.411 3.650 3.960 0.168 0.000 0.253 75 G HA3 -0.411 3.650 3.960 0.168 0.000 0.253 75 G C 0.677 175.526 174.900 -0.085 0.000 1.172 75 G CA 0.331 45.388 45.100 -0.071 0.000 0.950 75 G HN 0.198 nan 8.290 nan 0.000 0.557 76 R N 0.126 120.587 120.500 -0.065 0.000 2.097 76 R HA -0.111 4.329 4.340 0.168 0.000 0.236 76 R C 2.818 179.078 176.300 -0.067 0.000 1.135 76 R CA 2.501 58.563 56.100 -0.062 0.000 0.934 76 R CB -0.464 29.810 30.300 -0.045 0.000 0.846 76 R HN 0.538 nan 8.270 nan 0.000 0.431 77 I N 0.993 121.528 120.570 -0.060 0.000 2.226 77 I HA -0.254 4.017 4.170 0.168 0.000 0.245 77 I C 2.547 178.604 176.117 -0.099 0.000 1.100 77 I CA 1.414 62.684 61.300 -0.050 0.000 1.374 77 I CB -1.523 36.464 38.000 -0.021 0.000 1.057 77 I HN 0.439 nan 8.210 nan 0.000 0.413 78 Q N 0.800 120.484 119.800 -0.193 0.000 2.050 78 Q HA -0.230 4.211 4.340 0.168 0.000 0.202 78 Q C 1.815 177.639 176.000 -0.293 0.000 0.980 78 Q CA 1.815 57.368 55.803 -0.416 0.000 0.840 78 Q CB 0.090 28.486 28.738 -0.569 0.000 0.898 78 Q HN 0.433 nan 8.270 nan 0.000 0.424 79 D N 0.470 120.764 120.400 -0.176 0.000 2.149 79 D HA -0.207 4.533 4.640 0.168 0.000 0.194 79 D C 1.863 178.145 176.300 -0.029 0.000 1.001 79 D CA 0.952 54.893 54.000 -0.099 0.000 0.849 79 D CB -0.251 40.494 40.800 -0.092 0.000 0.939 79 D HN 0.225 nan 8.370 nan 0.000 0.449 80 L N 1.216 122.422 121.223 -0.028 0.000 2.027 80 L HA -0.118 4.322 4.340 0.168 0.000 0.206 80 L C 2.022 178.945 176.870 0.088 0.000 1.074 80 L CA 1.718 56.584 54.840 0.043 0.000 0.745 80 L CB -0.575 41.495 42.059 0.019 0.000 0.898 80 L HN -0.062 nan 8.230 nan 0.000 0.433 81 E N -0.634 119.593 120.200 0.044 0.000 2.118 81 E HA -0.257 4.194 4.350 0.168 0.000 0.195 81 E C 2.134 178.811 176.600 0.130 0.000 0.992 81 E CA 1.538 58.001 56.400 0.104 0.000 0.804 81 E CB -0.059 29.744 29.700 0.170 0.000 0.741 81 E HN 0.473 nan 8.360 nan 0.000 0.458 82 K N -0.348 120.101 120.400 0.082 0.000 2.076 82 K HA -0.128 4.292 4.320 0.168 0.000 0.204 82 K C 2.041 178.717 176.600 0.125 0.000 1.051 82 K CA 0.890 57.245 56.287 0.113 0.000 0.949 82 K CB -0.174 32.362 32.500 0.060 0.000 0.726 82 K HN 0.113 nan 8.250 nan 0.000 0.443 83 Y N 1.693 121.996 120.300 0.004 0.000 2.145 83 Y HA -0.267 4.383 4.550 0.168 0.000 0.286 83 Y C 1.987 177.897 175.900 0.016 0.000 1.145 83 Y CA 1.095 59.198 58.100 0.004 0.000 1.148 83 Y CB -0.324 38.130 38.460 -0.009 0.000 0.981 83 Y HN -0.249 nan 8.280 nan 0.000 0.507 84 V N 0.371 120.347 119.914 0.103 0.000 2.252 84 V HA -0.337 3.883 4.120 0.168 0.000 0.249 84 V C 2.338 178.420 176.094 -0.019 0.000 1.056 84 V CA 2.400 64.713 62.300 0.023 0.000 1.022 84 V CB -0.763 31.104 31.823 0.073 0.000 0.641 84 V HN 0.377 nan 8.190 nan 0.000 0.445 85 E N 0.339 120.554 120.200 0.026 0.000 2.072 85 E HA -0.227 4.223 4.350 0.168 0.000 0.191 85 E C 1.817 178.417 176.600 0.000 0.000 0.985 85 E CA 1.603 58.021 56.400 0.032 0.000 0.801 85 E CB -0.408 29.331 29.700 0.065 0.000 0.750 85 E HN 0.644 nan 8.360 nan 0.000 0.452 86 D N -1.251 119.129 120.400 -0.034 0.000 2.144 86 D HA -0.102 4.639 4.640 0.168 0.000 0.200 86 D C 1.631 177.857 176.300 -0.124 0.000 0.978 86 D CA 1.658 55.623 54.000 -0.058 0.000 0.833 86 D CB -0.209 40.561 40.800 -0.051 0.000 0.961 86 D HN 0.182 nan 8.370 nan 0.000 0.470 87 T N -0.197 114.211 114.554 -0.243 0.000 2.746 87 T HA -0.153 4.297 4.350 0.168 0.000 0.267 87 T C 1.806 176.430 174.700 -0.125 0.000 1.039 87 T CA 1.258 63.198 62.100 -0.266 0.000 1.142 87 T CB -0.206 68.426 68.868 -0.394 0.000 0.866 87 T HN 0.189 nan 8.240 nan 0.000 0.444 88 K N 0.708 121.076 120.400 -0.054 0.000 2.026 88 K HA -0.042 4.378 4.320 0.168 0.000 0.208 88 K C 2.223 178.899 176.600 0.127 0.000 1.048 88 K CA 1.306 57.620 56.287 0.046 0.000 0.929 88 K CB -0.295 32.274 32.500 0.116 0.000 0.713 88 K HN 0.310 nan 8.250 nan 0.000 0.439 89 I N 1.313 121.942 120.570 0.098 0.000 2.315 89 I HA -0.243 4.028 4.170 0.168 0.000 0.248 89 I C 1.745 177.930 176.117 0.113 0.000 1.117 89 I CA 1.053 62.432 61.300 0.133 0.000 1.404 89 I CB -0.258 37.788 38.000 0.078 0.000 1.071 89 I HN 0.172 nan 8.210 nan 0.000 0.419 90 D N 0.877 121.301 120.400 0.040 0.000 2.117 90 D HA -0.136 4.605 4.640 0.168 0.000 0.197 90 D C 2.312 178.637 176.300 0.042 0.000 0.987 90 D CA 1.300 55.317 54.000 0.028 0.000 0.829 90 D CB -0.183 40.598 40.800 -0.031 0.000 0.961 90 D HN 0.262 nan 8.370 nan 0.000 0.460 91 L N -1.116 120.090 121.223 -0.029 0.000 2.072 91 L HA -0.093 4.348 4.340 0.168 0.000 0.205 91 L C 2.325 179.147 176.870 -0.080 0.000 1.079 91 L CA 0.874 55.648 54.840 -0.111 0.000 0.752 91 L CB -0.283 41.616 42.059 -0.267 0.000 0.906 91 L HN 0.143 nan 8.230 nan 0.000 0.436 92 W N -0.400 120.928 121.300 0.047 0.000 2.388 92 W HA -0.167 4.594 4.660 0.167 0.000 0.294 92 W C 2.816 179.359 176.519 0.040 0.000 1.212 92 W CA 0.967 58.335 57.345 0.038 0.000 1.271 92 W CB -0.275 29.192 29.460 0.010 0.000 1.126 92 W HN 0.001 nan 8.180 nan 0.000 0.535 93 S N -0.600 115.254 115.700 0.257 0.000 2.368 93 S HA -0.287 4.284 4.470 0.168 0.000 0.225 93 S C 1.426 176.108 174.600 0.136 0.000 1.030 93 S CA 1.514 59.812 58.200 0.162 0.000 0.999 93 S CB -0.883 62.389 63.200 0.119 0.000 0.844 93 S HN 0.399 nan 8.310 nan 0.000 0.459 94 Y N 3.160 123.479 120.300 0.032 0.000 2.181 94 Y HA -0.163 4.488 4.550 0.168 0.000 0.288 94 Y C 2.030 177.936 175.900 0.009 0.000 1.146 94 Y CA 1.523 59.624 58.100 0.001 0.000 1.164 94 Y CB -0.481 37.957 38.460 -0.037 0.000 0.982 94 Y HN 0.155 nan 8.280 nan 0.000 0.515 95 N N 0.572 119.301 118.700 0.047 0.000 2.069 95 N HA -0.195 4.646 4.740 0.168 0.000 0.191 95 N C 1.976 177.473 175.510 -0.023 0.000 1.031 95 N CA 1.663 54.709 53.050 -0.007 0.000 0.852 95 N CB -0.845 37.697 38.487 0.092 0.000 1.018 95 N HN 0.538 nan 8.380 nan 0.000 0.423 96 A N 0.679 123.534 122.820 0.059 0.000 1.898 96 A HA -0.123 4.298 4.320 0.168 0.000 0.216 96 A C 2.229 179.790 177.584 -0.038 0.000 1.181 96 A CA 1.555 53.616 52.037 0.039 0.000 0.620 96 A CB -0.512 18.531 19.000 0.071 0.000 0.819 96 A HN 0.272 nan 8.150 nan 0.000 0.442 97 E N -0.246 119.902 120.200 -0.086 0.000 2.031 97 E HA -0.181 4.270 4.350 0.168 0.000 0.193 97 E C 1.829 178.329 176.600 -0.166 0.000 0.994 97 E CA 1.423 57.754 56.400 -0.115 0.000 0.800 97 E CB -0.374 29.253 29.700 -0.123 0.000 0.752 97 E HN 0.417 nan 8.360 nan 0.000 0.447 98 L N 0.131 121.170 121.223 -0.306 0.000 2.083 98 L HA -0.060 4.380 4.340 0.168 0.000 0.209 98 L C 2.158 178.947 176.870 -0.136 0.000 1.083 98 L CA 1.519 56.193 54.840 -0.276 0.000 0.752 98 L CB -0.689 41.096 42.059 -0.456 0.000 0.899 98 L HN 0.362 nan 8.230 nan 0.000 0.433 99 L N -1.447 119.716 121.223 -0.101 0.000 2.056 99 L HA -0.108 4.333 4.340 0.168 0.000 0.207 99 L C 2.314 179.171 176.870 -0.023 0.000 1.078 99 L CA 1.773 56.589 54.840 -0.040 0.000 0.749 99 L CB -0.702 41.354 42.059 -0.004 0.000 0.901 99 L HN 0.084 nan 8.230 nan 0.000 0.433 100 V N 0.120 120.018 119.914 -0.026 0.000 2.270 100 V HA -0.247 3.974 4.120 0.168 0.000 0.245 100 V C 2.822 178.910 176.094 -0.009 0.000 1.043 100 V CA 1.581 63.874 62.300 -0.011 0.000 1.014 100 V CB -1.177 30.639 31.823 -0.012 0.000 0.645 100 V HN 0.619 nan 8.190 nan 0.000 0.447 101 A N 0.959 123.763 122.820 -0.027 0.000 1.873 101 A HA -0.241 4.180 4.320 0.168 0.000 0.218 101 A C 2.126 179.709 177.584 -0.002 0.000 1.193 101 A CA 2.561 54.586 52.037 -0.020 0.000 0.629 101 A CB -0.714 18.262 19.000 -0.039 0.000 0.826 101 A HN 0.646 nan 8.150 nan 0.000 0.447 102 L N -2.374 118.845 121.223 -0.007 0.000 2.109 102 L HA 0.031 4.471 4.340 0.168 0.000 0.207 102 L C 1.892 178.791 176.870 0.048 0.000 1.086 102 L CA 2.023 56.871 54.840 0.013 0.000 0.760 102 L CB -1.012 41.043 42.059 -0.007 0.000 0.910 102 L HN 0.217 nan 8.230 nan 0.000 0.437 103 E N 1.126 121.350 120.200 0.040 0.000 2.085 103 E HA -0.196 4.255 4.350 0.168 0.000 0.194 103 E C 1.930 178.590 176.600 0.099 0.000 0.994 103 E CA 1.433 57.878 56.400 0.076 0.000 0.801 103 E CB -0.389 29.341 29.700 0.050 0.000 0.743 103 E HN 0.640 nan 8.360 nan 0.000 0.453 104 N N 0.893 119.628 118.700 0.058 0.000 2.142 104 N HA -0.148 4.693 4.740 0.168 0.000 0.186 104 N C 1.869 177.408 175.510 0.048 0.000 1.023 104 N CA 0.844 53.920 53.050 0.044 0.000 0.852 104 N CB -0.451 38.047 38.487 0.019 0.000 0.998 104 N HN 0.117 nan 8.380 nan 0.000 0.424 105 Q N 0.497 120.329 119.800 0.053 0.000 2.062 105 Q HA -0.195 4.246 4.340 0.168 0.000 0.209 105 Q C 2.085 178.138 176.000 0.087 0.000 0.996 105 Q CA 1.651 57.489 55.803 0.057 0.000 0.859 105 Q CB -0.474 28.298 28.738 0.056 0.000 0.920 105 Q HN 0.566 nan 8.270 nan 0.000 0.415 106 H N -1.409 117.678 119.070 0.029 0.000 2.326 106 H HA -0.085 4.573 4.556 0.169 0.000 0.301 106 H C 1.649 177.012 175.328 0.058 0.000 1.081 106 H CA 1.838 57.913 56.048 0.044 0.000 1.334 106 H CB 0.134 29.919 29.762 0.038 0.000 1.385 106 H HN 0.323 nan 8.280 nan 0.000 0.504 107 T N 1.490 116.046 114.554 0.003 0.000 2.684 107 T HA -0.138 4.313 4.350 0.168 0.000 0.267 107 T C 2.286 176.969 174.700 -0.028 0.000 1.036 107 T CA 1.608 63.695 62.100 -0.021 0.000 1.148 107 T CB -0.276 68.628 68.868 0.059 0.000 0.863 107 T HN 0.290 nan 8.240 nan 0.000 0.436 108 I N 1.156 121.721 120.570 -0.008 0.000 2.226 108 I HA -0.178 4.092 4.170 0.168 0.000 0.245 108 I C 2.288 178.406 176.117 0.002 0.000 1.100 108 I CA 1.187 62.484 61.300 -0.005 0.000 1.374 108 I CB -0.355 37.641 38.000 -0.006 0.000 1.057 108 I HN 0.166 nan 8.210 nan 0.000 0.413 109 D N 0.381 120.776 120.400 -0.008 0.000 2.144 109 D HA -0.112 4.628 4.640 0.168 0.000 0.200 109 D C 2.398 178.709 176.300 0.018 0.000 0.978 109 D CA 1.043 55.069 54.000 0.044 0.000 0.833 109 D CB -0.162 40.672 40.800 0.057 0.000 0.961 109 D HN 0.150 nan 8.370 nan 0.000 0.470 110 V N 1.545 121.380 119.914 -0.132 0.000 2.295 110 V HA -0.246 3.974 4.120 0.168 0.000 0.246 110 V C 2.817 178.900 176.094 -0.018 0.000 1.049 110 V CA 2.289 64.512 62.300 -0.128 0.000 1.024 110 V CB -0.935 30.761 31.823 -0.211 0.000 0.648 110 V HN 0.380 nan 8.190 nan 0.000 0.447 111 T N -1.924 112.661 114.554 0.051 0.000 2.788 111 T HA -0.246 4.204 4.350 0.168 0.000 0.268 111 T C 1.667 176.446 174.700 0.132 0.000 1.044 111 T CA 1.715 63.919 62.100 0.172 0.000 1.139 111 T CB -0.447 68.517 68.868 0.160 0.000 0.867 111 T HN 0.457 nan 8.240 nan 0.000 0.454 112 D N 1.264 121.694 120.400 0.049 0.000 2.117 112 D HA -0.089 4.652 4.640 0.168 0.000 0.198 112 D C 2.409 178.642 176.300 -0.112 0.000 0.982 112 D CA 1.434 55.447 54.000 0.021 0.000 0.828 112 D CB -0.602 40.255 40.800 0.094 0.000 0.967 112 D HN 0.434 nan 8.370 nan 0.000 0.464 113 S N -0.351 115.210 115.700 -0.232 0.000 2.359 113 S HA -0.184 4.386 4.470 0.168 0.000 0.224 113 S C 1.794 176.126 174.600 -0.446 0.000 1.035 113 S CA 1.311 59.094 58.200 -0.695 0.000 1.018 113 S CB -0.331 62.556 63.200 -0.521 0.000 0.876 113 S HN 0.207 nan 8.310 nan 0.000 0.448 114 E N 0.574 120.609 120.200 -0.274 0.000 2.106 114 E HA -0.114 4.336 4.350 0.168 0.000 0.192 114 E C 1.967 178.217 176.600 -0.583 0.000 0.984 114 E CA 1.058 57.243 56.400 -0.357 0.000 0.806 114 E CB -0.546 29.003 29.700 -0.253 0.000 0.750 114 E HN 0.582 nan 8.360 nan 0.000 0.458 115 M N 1.751 121.056 119.600 -0.491 0.000 2.073 115 M HA -0.218 4.363 4.480 0.168 0.000 0.258 115 M C 1.783 177.963 176.300 -0.200 0.000 1.070 115 M CA 1.749 56.832 55.300 -0.361 0.000 1.103 115 M CB -0.557 31.998 32.600 -0.074 0.000 1.321 115 M HN -0.038 nan 8.290 nan 0.000 0.405 116 N N -0.269 118.331 118.700 -0.167 0.000 2.166 116 N HA -0.147 4.693 4.740 0.168 0.000 0.186 116 N C 1.431 176.946 175.510 0.008 0.000 1.019 116 N CA 1.519 54.556 53.050 -0.020 0.000 0.856 116 N CB -0.067 38.353 38.487 -0.111 0.000 0.993 116 N HN 0.453 nan 8.380 nan 0.000 0.426 117 K N -0.480 119.836 120.400 -0.140 0.000 2.148 117 K HA -0.106 4.315 4.320 0.168 0.000 0.204 117 K C 1.699 178.268 176.600 -0.053 0.000 1.050 117 K CA 0.698 56.926 56.287 -0.098 0.000 0.942 117 K CB -0.153 32.254 32.500 -0.154 0.000 0.724 117 K HN 0.169 nan 8.250 nan 0.000 0.446 118 L N 0.561 121.722 121.223 -0.102 0.000 2.005 118 L HA -0.100 4.340 4.340 0.168 0.000 0.207 118 L C 1.990 178.894 176.870 0.056 0.000 1.072 118 L CA 1.478 56.270 54.840 -0.080 0.000 0.744 118 L CB -0.692 41.241 42.059 -0.211 0.000 0.895 118 L HN 0.048 nan 8.230 nan 0.000 0.433 119 F N 0.746 120.707 119.950 0.020 0.000 2.065 119 F HA -0.275 4.335 4.527 0.140 0.000 0.298 119 F C 2.424 178.346 175.800 0.202 0.000 1.112 119 F CA 2.172 60.282 58.000 0.183 0.000 1.212 119 F CB -0.254 38.888 39.000 0.235 0.000 0.975 119 F HN 0.179 nan 8.300 nan 0.000 0.476 120 E N 0.294 120.649 120.200 0.258 0.000 2.085 120 E HA -0.249 4.202 4.350 0.168 0.000 0.194 120 E C 2.356 178.951 176.600 -0.008 0.000 0.994 120 E CA 1.121 57.596 56.400 0.125 0.000 0.801 120 E CB -0.674 29.106 29.700 0.132 0.000 0.743 120 E HN 0.446 nan 8.360 nan 0.000 0.453 121 R N 0.854 121.348 120.500 -0.010 0.000 2.094 121 R HA -0.140 4.300 4.340 0.168 0.000 0.239 121 R C 2.216 178.461 176.300 -0.092 0.000 1.137 121 R CA 1.786 57.867 56.100 -0.031 0.000 0.943 121 R CB -0.313 29.985 30.300 -0.003 0.000 0.850 121 R HN 0.074 nan 8.270 nan 0.000 0.433 122 V N 1.237 121.071 119.914 -0.133 0.000 2.427 122 V HA -0.198 4.023 4.120 0.168 0.000 0.248 122 V C 2.658 178.389 176.094 -0.606 0.000 1.051 122 V CA 1.951 64.079 62.300 -0.287 0.000 1.048 122 V CB -0.747 30.963 31.823 -0.188 0.000 0.666 122 V HN 0.414 nan 8.190 nan 0.000 0.456 123 R N 0.075 120.203 120.500 -0.620 0.000 2.117 123 R HA -0.203 4.238 4.340 0.168 0.000 0.243 123 R C 2.510 178.618 176.300 -0.320 0.000 1.143 123 R CA 1.862 57.628 56.100 -0.557 0.000 0.968 123 R CB -0.126 30.079 30.300 -0.158 0.000 0.863 123 R HN 0.455 nan 8.270 nan 0.000 0.444 124 R N -0.425 119.953 120.500 -0.204 0.000 2.119 124 R HA -0.038 4.402 4.340 0.168 0.000 0.222 124 R C 2.363 178.591 176.300 -0.121 0.000 1.088 124 R CA 1.113 57.137 56.100 -0.127 0.000 0.984 124 R CB -0.005 30.253 30.300 -0.070 0.000 0.884 124 R HN 0.379 nan 8.270 nan 0.000 0.447 125 Q N 0.392 120.117 119.800 -0.126 0.000 2.119 125 Q HA -0.094 4.347 4.340 0.168 0.000 0.201 125 Q C 1.879 177.894 176.000 0.025 0.000 0.972 125 Q CA 1.122 56.908 55.803 -0.028 0.000 0.847 125 Q CB 0.055 28.764 28.738 -0.049 0.000 0.903 125 Q HN 0.334 nan 8.270 nan 0.000 0.433 126 L N -0.513 120.608 121.223 -0.171 0.000 2.341 126 L HA -0.004 4.437 4.340 0.168 0.000 0.214 126 L C 0.813 177.691 176.870 0.013 0.000 1.115 126 L CA -0.032 54.745 54.840 -0.105 0.000 0.820 126 L CB -0.040 41.800 42.059 -0.366 0.000 0.944 126 L HN 0.159 nan 8.230 nan 0.000 0.452 127 R N 0.236 120.676 120.500 -0.100 0.000 3.853 127 R HA -0.253 4.187 4.340 0.168 0.000 0.440 127 R C 1.020 177.306 176.300 -0.024 0.000 0.241 127 R CA 1.790 57.814 56.100 -0.127 0.000 1.395 127 R CB -1.255 28.841 30.300 -0.339 0.000 0.984 127 R HN 0.150 nan 8.270 nan 0.000 0.570 128 E N 1.779 121.995 120.200 0.026 0.000 2.445 128 E HA 0.059 4.510 4.350 0.168 0.000 0.189 128 E C 0.832 177.490 176.600 0.096 0.000 1.069 128 E CA 0.191 56.620 56.400 0.049 0.000 0.871 128 E CB -0.260 29.468 29.700 0.048 0.000 0.991 128 E HN 0.284 nan 8.360 nan 0.000 0.481 129 N N 0.527 119.331 118.700 0.173 0.000 2.353 129 N HA 0.082 4.923 4.740 0.168 0.000 0.185 129 N C 0.073 175.759 175.510 0.295 0.000 1.098 129 N CA 0.258 53.481 53.050 0.289 0.000 0.872 129 N CB 0.725 39.483 38.487 0.451 0.000 0.970 129 N HN 0.061 nan 8.380 nan 0.000 0.467 130 A N -0.224 122.716 122.820 0.200 0.000 2.556 130 A HA 0.678 5.098 4.320 0.168 0.000 0.294 130 A C -1.160 176.590 177.584 0.278 0.000 1.091 130 A CA -0.634 51.570 52.037 0.278 0.000 0.704 130 A CB 1.792 20.866 19.000 0.125 0.000 1.300 130 A HN 0.038 nan 8.150 nan 0.000 0.406 131 E N 0.565 121.006 120.200 0.401 0.000 2.266 131 E HA 0.329 4.780 4.350 0.168 0.000 0.268 131 E C -1.587 175.204 176.600 0.318 0.000 0.879 131 E CA -0.844 55.744 56.400 0.313 0.000 0.762 131 E CB 2.153 32.025 29.700 0.286 0.000 1.199 131 E HN 0.647 nan 8.360 nan 0.000 0.422 132 D N 1.990 122.527 120.400 0.229 0.000 2.383 132 D HA -0.032 4.709 4.640 0.168 0.000 0.252 132 D C 0.286 176.595 176.300 0.015 0.000 1.166 132 D CA 0.695 54.722 54.000 0.045 0.000 0.879 132 D CB 1.054 41.907 40.800 0.089 0.000 1.164 132 D HN 0.416 nan 8.370 nan 0.000 0.462 133 Q N 2.265 122.042 119.800 -0.039 0.000 2.424 133 Q HA 0.158 4.599 4.340 0.168 0.000 0.204 133 Q C 1.144 177.129 176.000 -0.026 0.000 0.933 133 Q CA 0.482 56.283 55.803 -0.002 0.000 0.929 133 Q CB 0.554 29.301 28.738 0.014 0.000 1.037 133 Q HN 0.839 nan 8.270 nan 0.000 0.511 134 G N 1.882 110.635 108.800 -0.079 0.000 2.201 134 G HA2 -0.214 3.847 3.960 0.168 0.000 0.212 134 G HA3 -0.214 3.847 3.960 0.168 0.000 0.212 134 G C 0.247 175.118 174.900 -0.049 0.000 0.994 134 G CA 0.295 45.334 45.100 -0.101 0.000 0.644 134 G HN 0.446 nan 8.290 nan 0.000 0.508 135 N N -0.070 118.631 118.700 0.001 0.000 2.299 135 N HA 0.458 5.299 4.740 0.168 0.000 0.246 135 N C 1.337 176.918 175.510 0.117 0.000 1.254 135 N CA 0.522 53.618 53.050 0.077 0.000 0.879 135 N CB 0.218 38.738 38.487 0.056 0.000 1.214 135 N HN 1.572 nan 8.380 nan 0.000 0.510 136 G N -0.467 108.410 108.800 0.128 0.000 2.179 136 G HA2 -0.267 3.793 3.960 0.168 0.000 0.260 136 G HA3 -0.267 3.793 3.960 0.168 0.000 0.260 136 G C -0.140 174.896 174.900 0.226 0.000 0.977 136 G CA 0.291 45.521 45.100 0.217 0.000 0.641 136 G HN 0.504 nan 8.290 nan 0.000 0.533 137 C N 0.119 119.461 119.300 0.069 0.000 2.435 137 C HA 0.803 5.364 4.460 0.168 0.000 0.333 137 C C 0.089 174.967 174.990 -0.186 0.000 1.202 137 C CA -0.976 58.063 59.018 0.035 0.000 1.830 137 C CB 0.600 28.396 27.740 0.094 0.000 2.326 137 C HN 0.285 nan 8.230 nan 0.000 0.507 138 F N 1.285 121.312 119.950 0.127 0.000 2.436 138 F HA 0.391 5.010 4.527 0.154 0.000 0.340 138 F C 0.512 176.330 175.800 0.031 0.000 1.113 138 F CA -0.372 57.666 58.000 0.063 0.000 1.022 138 F CB 0.869 39.861 39.000 -0.014 0.000 1.128 138 F HN 0.592 nan 8.300 nan 0.000 0.466 139 E N 4.155 124.474 120.200 0.200 0.000 2.259 139 E HA 0.394 4.844 4.350 0.168 0.000 0.281 139 E C -0.992 175.632 176.600 0.041 0.000 1.037 139 E CA -0.348 56.069 56.400 0.028 0.000 0.854 139 E CB 0.726 30.389 29.700 -0.062 0.000 1.051 139 E HN 0.533 nan 8.360 nan 0.000 0.409 140 I N 4.964 125.463 120.570 -0.118 0.000 2.336 140 I HA 0.138 4.409 4.170 0.168 0.000 0.292 140 I C -0.142 175.839 176.117 -0.227 0.000 0.991 140 I CA -0.592 60.624 61.300 -0.139 0.000 1.227 140 I CB 0.873 38.680 38.000 -0.321 0.000 1.366 140 I HN 0.654 nan 8.210 nan 0.000 0.466 141 F N 4.691 124.606 119.950 -0.058 0.000 2.663 141 F HA 0.144 4.770 4.527 0.165 0.000 0.299 141 F C 0.615 176.486 175.800 0.118 0.000 1.143 141 F CA -0.367 57.657 58.000 0.040 0.000 1.387 141 F CB -0.598 38.459 39.000 0.094 0.000 1.019 141 F HN 0.556 nan 8.300 nan 0.000 0.523 142 H N -3.474 115.673 119.070 0.129 0.000 2.985 142 H HA 0.496 5.152 4.556 0.167 0.000 0.360 142 H C -0.735 174.616 175.328 0.039 0.000 1.221 142 H CA -1.411 54.701 56.048 0.108 0.000 1.121 142 H CB 0.396 30.259 29.762 0.169 0.000 1.854 142 H HN -0.022 nan 8.280 nan 0.000 0.551 143 Q N 0.223 120.140 119.800 0.196 0.000 2.315 143 Q HA 0.266 4.706 4.340 0.168 0.000 0.289 143 Q C -0.790 175.296 176.000 0.143 0.000 1.044 143 Q CA 0.176 56.048 55.803 0.115 0.000 0.920 143 Q CB 0.808 29.627 28.738 0.134 0.000 1.214 143 Q HN 0.588 nan 8.270 nan 0.000 0.392 144 c N 4.569 123.173 118.600 0.007 0.000 2.949 144 c HA 0.207 4.877 4.570 0.168 0.000 0.306 144 c C -0.514 173.572 174.090 -0.007 0.000 1.045 144 c CA -0.978 55.338 56.329 -0.022 0.000 1.414 144 c CB -0.690 41.705 42.510 -0.192 0.000 1.854 144 c HN 0.951 nan 8.230 nan 0.000 0.487 145 D N 3.248 123.673 120.400 0.041 0.000 2.393 145 D HA 0.068 4.809 4.640 0.168 0.000 0.246 145 D C 1.034 177.323 176.300 -0.019 0.000 1.275 145 D CA -0.091 53.924 54.000 0.024 0.000 0.979 145 D CB 0.650 41.478 40.800 0.046 0.000 1.101 145 D HN 0.365 nan 8.370 nan 0.000 0.505 146 N N -0.038 118.648 118.700 -0.023 0.000 2.104 146 N HA -0.162 4.679 4.740 0.168 0.000 0.190 146 N C 1.239 176.704 175.510 -0.074 0.000 1.024 146 N CA 0.888 53.895 53.050 -0.072 0.000 0.853 146 N CB -0.500 37.970 38.487 -0.028 0.000 1.008 146 N HN 0.419 nan 8.380 nan 0.000 0.424 147 N N 0.485 119.173 118.700 -0.021 0.000 2.166 147 N HA -0.127 4.714 4.740 0.168 0.000 0.186 147 N C 1.961 177.481 175.510 0.017 0.000 1.019 147 N CA 0.714 53.763 53.050 -0.002 0.000 0.856 147 N CB -0.703 37.798 38.487 0.024 0.000 0.993 147 N HN 0.332 nan 8.380 nan 0.000 0.426 148 c N 1.041 119.667 118.600 0.043 0.000 2.446 148 c HA 0.029 4.700 4.570 0.168 0.000 0.277 148 c C 2.598 176.685 174.090 -0.004 0.000 1.275 148 c CA 0.056 56.442 56.329 0.096 0.000 1.727 148 c CB -1.078 41.502 42.510 0.118 0.000 2.010 148 c HN 0.244 nan 8.230 nan 0.000 0.486 149 I N 1.416 121.913 120.570 -0.122 0.000 2.127 149 I HA -0.145 4.126 4.170 0.168 0.000 0.241 149 I C 2.569 178.537 176.117 -0.249 0.000 1.075 149 I CA 2.063 63.213 61.300 -0.251 0.000 1.334 149 I CB -1.850 35.866 38.000 -0.474 0.000 1.040 149 I HN 0.436 nan 8.210 nan 0.000 0.405 150 E N 1.448 121.529 120.200 -0.199 0.000 2.160 150 E HA -0.199 4.251 4.350 0.168 0.000 0.195 150 E C 2.271 178.799 176.600 -0.120 0.000 0.991 150 E CA 1.796 58.093 56.400 -0.171 0.000 0.810 150 E CB -0.198 29.436 29.700 -0.109 0.000 0.742 150 E HN 0.534 nan 8.360 nan 0.000 0.466 151 S N -0.623 115.055 115.700 -0.037 0.000 2.423 151 S HA -0.096 4.475 4.470 0.168 0.000 0.231 151 S C 2.064 176.692 174.600 0.046 0.000 1.014 151 S CA 0.960 59.186 58.200 0.044 0.000 0.965 151 S CB -0.483 62.804 63.200 0.145 0.000 0.785 151 S HN 0.340 nan 8.310 nan 0.000 0.495 152 I N 1.611 122.147 120.570 -0.056 0.000 2.163 152 I HA -0.096 4.175 4.170 0.168 0.000 0.240 152 I C 3.012 178.985 176.117 -0.241 0.000 1.081 152 I CA 1.187 62.380 61.300 -0.178 0.000 1.353 152 I CB -0.305 37.495 38.000 -0.334 0.000 1.054 152 I HN 0.209 nan 8.210 nan 0.000 0.407 153 R N 1.238 121.471 120.500 -0.446 0.000 2.152 153 R HA -0.152 4.289 4.340 0.168 0.000 0.232 153 R C 1.227 177.366 176.300 -0.269 0.000 1.117 153 R CA 1.604 57.271 56.100 -0.721 0.000 0.981 153 R CB -0.471 29.297 30.300 -0.887 0.000 0.870 153 R HN 0.558 nan 8.270 nan 0.000 0.451 154 N N -1.364 117.255 118.700 -0.135 0.000 2.187 154 N HA 0.078 4.919 4.740 0.168 0.000 0.212 154 N C 0.560 176.070 175.510 0.001 0.000 1.152 154 N CA 0.456 53.480 53.050 -0.043 0.000 0.872 154 N CB 1.016 39.482 38.487 -0.035 0.000 1.025 154 N HN 0.118 nan 8.380 nan 0.000 0.514 155 G N -0.021 108.785 108.800 0.009 0.000 2.198 155 G HA2 -0.313 3.748 3.960 0.168 0.000 0.257 155 G HA3 -0.313 3.748 3.960 0.168 0.000 0.257 155 G C 0.676 175.614 174.900 0.062 0.000 1.042 155 G CA 0.914 46.041 45.100 0.045 0.000 0.791 155 G HN 0.720 nan 8.290 nan 0.000 0.502 156 T N -3.689 110.909 114.554 0.073 0.000 2.985 156 T HA 0.298 4.748 4.350 0.168 0.000 0.254 156 T C 1.041 175.809 174.700 0.114 0.000 1.021 156 T CA 0.400 62.544 62.100 0.072 0.000 0.957 156 T CB 0.262 69.155 68.868 0.041 0.000 1.047 156 T HN 0.978 nan 8.240 nan 0.000 0.511 157 Y N 3.552 123.869 120.300 0.029 0.000 2.916 157 Y HA 0.172 4.823 4.550 0.169 0.000 0.344 157 Y C -0.121 175.840 175.900 0.102 0.000 1.282 157 Y CA -0.174 57.972 58.100 0.077 0.000 1.604 157 Y CB 0.106 38.592 38.460 0.044 0.000 1.207 157 Y HN 0.198 nan 8.280 nan 0.000 0.561 158 D N 4.964 125.172 120.400 -0.321 0.000 2.441 158 D HA 0.093 4.834 4.640 0.168 0.000 0.231 158 D C 0.704 176.737 176.300 -0.445 0.000 1.073 158 D CA -0.494 53.356 54.000 -0.251 0.000 0.850 158 D CB 0.195 40.881 40.800 -0.190 0.000 1.062 158 D HN 0.771 nan 8.370 nan 0.000 0.524 159 H N 2.867 121.761 119.070 -0.293 0.000 2.457 159 H HA -0.065 4.595 4.556 0.173 0.000 0.297 159 H C 0.802 176.075 175.328 -0.093 0.000 1.092 159 H CA 1.281 57.258 56.048 -0.119 0.000 1.309 159 H CB 0.034 29.871 29.762 0.125 0.000 1.382 159 H HN 0.263 nan 8.280 nan 0.000 0.535 160 N N 0.735 118.917 118.700 -0.865 0.000 2.289 160 N HA -0.100 4.741 4.740 0.168 0.000 0.184 160 N C 1.715 176.984 175.510 -0.403 0.000 1.016 160 N CA 1.419 54.092 53.050 -0.629 0.000 0.872 160 N CB 0.026 38.205 38.487 -0.513 0.000 0.973 160 N HN 0.503 nan 8.380 nan 0.000 0.433 161 I N -0.286 119.995 120.570 -0.482 0.000 2.394 161 I HA -0.227 4.043 4.170 0.168 0.000 0.251 161 I C 0.995 176.716 176.117 -0.660 0.000 1.136 161 I CA 1.181 62.103 61.300 -0.629 0.000 1.425 161 I CB -0.090 37.336 38.000 -0.957 0.000 1.079 161 I HN 0.069 nan 8.210 nan 0.000 0.425 162 Y N -0.797 119.301 120.300 -0.337 0.000 2.481 162 Y HA 0.203 4.854 4.550 0.168 0.000 0.247 162 Y C 2.228 178.014 175.900 -0.190 0.000 1.151 162 Y CA -0.332 57.537 58.100 -0.384 0.000 1.238 162 Y CB -0.209 37.699 38.460 -0.920 0.000 1.179 162 Y HN -0.066 nan 8.280 nan 0.000 0.524 163 R N 1.065 121.554 120.500 -0.018 0.000 2.096 163 R HA -0.184 4.257 4.340 0.168 0.000 0.240 163 R C 1.248 177.576 176.300 0.047 0.000 1.139 163 R CA 2.431 58.559 56.100 0.046 0.000 0.952 163 R CB -0.137 30.163 30.300 0.001 0.000 0.854 163 R HN 0.205 nan 8.270 nan 0.000 0.436 164 D N -0.068 120.336 120.400 0.006 0.000 2.117 164 D HA -0.184 4.557 4.640 0.168 0.000 0.198 164 D C 1.693 178.023 176.300 0.051 0.000 0.982 164 D CA 1.232 55.242 54.000 0.017 0.000 0.828 164 D CB -0.278 40.517 40.800 -0.009 0.000 0.967 164 D HN 0.454 nan 8.370 nan 0.000 0.464 165 E N 0.796 121.035 120.200 0.066 0.000 2.049 165 E HA -0.220 4.230 4.350 0.168 0.000 0.198 165 E C 1.979 178.684 176.600 0.175 0.000 1.007 165 E CA 1.378 57.849 56.400 0.119 0.000 0.809 165 E CB 0.009 29.798 29.700 0.149 0.000 0.749 165 E HN 0.159 nan 8.360 nan 0.000 0.450 166 A N 0.956 123.905 122.820 0.214 0.000 1.855 166 A HA -0.141 4.280 4.320 0.168 0.000 0.215 166 A C 2.234 179.900 177.584 0.137 0.000 1.191 166 A CA 1.387 53.590 52.037 0.278 0.000 0.613 166 A CB -0.681 18.537 19.000 0.363 0.000 0.829 166 A HN 0.361 nan 8.150 nan 0.000 0.442 167 I N 0.263 120.884 120.570 0.084 0.000 2.264 167 I HA -0.288 3.983 4.170 0.168 0.000 0.248 167 I C 2.529 178.655 176.117 0.015 0.000 1.111 167 I CA 1.513 62.825 61.300 0.020 0.000 1.382 167 I CB -0.367 37.649 38.000 0.027 0.000 1.060 167 I HN 0.543 nan 8.210 nan 0.000 0.418 168 N N 1.055 119.785 118.700 0.050 0.000 2.142 168 N HA -0.200 4.641 4.740 0.168 0.000 0.186 168 N C 1.573 177.125 175.510 0.069 0.000 1.023 168 N CA 1.358 54.439 53.050 0.051 0.000 0.852 168 N CB -0.038 38.483 38.487 0.057 0.000 0.998 168 N HN 0.326 nan 8.380 nan 0.000 0.424 169 N N 1.282 120.055 118.700 0.123 0.000 2.166 169 N HA -0.099 4.742 4.740 0.168 0.000 0.186 169 N C 1.778 177.378 175.510 0.150 0.000 1.019 169 N CA 0.711 53.880 53.050 0.198 0.000 0.856 169 N CB -0.359 38.340 38.487 0.353 0.000 0.993 169 N HN 0.345 nan 8.380 nan 0.000 0.426 170 R N 0.532 120.982 120.500 -0.083 0.000 2.103 170 R HA 0.003 4.443 4.340 0.168 0.000 0.234 170 R C 0.582 176.809 176.300 -0.121 0.000 1.132 170 R CA 0.764 56.634 56.100 -0.383 0.000 0.925 170 R CB -0.408 29.629 30.300 -0.439 0.000 0.842 170 R HN 0.183 nan 8.270 nan 0.000 0.430 171 I N 2.625 123.158 120.570 -0.060 0.000 2.436 171 I HA -0.051 4.220 4.170 0.168 0.000 0.289 171 I C 0.724 176.855 176.117 0.024 0.000 1.083 171 I CA 0.097 61.390 61.300 -0.012 0.000 1.372 171 I CB 0.431 38.426 38.000 -0.008 0.000 1.408 171 I HN 0.231 nan 8.210 nan 0.000 0.516 172 K N 0.000 120.422 120.400 0.037 0.000 2.780 172 K HA 0.000 4.421 4.320 0.168 0.000 0.191 172 K CA 0.000 56.319 56.287 0.053 0.000 0.838 172 K CB 0.000 32.523 32.500 0.038 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543