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 3hwe_1_C DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.715 174.700 0.025 0.000 1.109 4 T CA 0.000 62.120 62.100 0.033 0.000 1.349 4 T CB 0.000 68.898 68.868 0.050 0.000 0.612 5 S N 1.467 117.186 115.700 0.031 0.000 2.686 5 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 5 S C -0.574 174.034 174.600 0.013 0.000 1.194 5 S CA -0.671 57.543 58.200 0.023 0.000 0.990 5 S CB 0.591 63.810 63.200 0.031 0.000 1.029 5 S HN 0.637 nan 8.310 nan 0.000 0.560 6 D N 0.491 120.896 120.400 0.009 0.000 2.304 6 D HA 0.496 5.136 4.640 -0.000 0.000 0.247 6 D C -0.378 175.917 176.300 -0.009 0.000 1.089 6 D CA -0.044 53.952 54.000 -0.005 0.000 0.910 6 D CB 0.548 41.346 40.800 -0.002 0.000 1.199 6 D HN 0.428 nan 8.370 nan 0.000 0.426 7 L N 1.328 122.531 121.223 -0.034 0.000 2.333 7 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 7 L C 0.238 177.087 176.870 -0.035 0.000 1.010 7 L CA -1.092 53.719 54.840 -0.049 0.000 0.818 7 L CB 1.660 43.657 42.059 -0.104 0.000 1.306 7 L HN 0.165 nan 8.230 nan 0.000 0.430 8 I N 4.051 124.596 120.570 -0.042 0.000 2.533 8 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 8 I C -1.784 174.394 176.117 0.101 0.000 1.109 8 I CA -1.446 59.857 61.300 0.005 0.000 1.412 8 I CB 0.577 38.557 38.000 -0.033 0.000 1.396 8 I HN 0.292 nan 8.210 nan 0.000 0.543 9 P HA 0.061 nan 4.420 nan 0.000 0.268 9 P C -0.469 176.795 177.300 -0.061 0.000 1.204 9 P CA -0.330 62.770 63.100 0.000 0.000 0.768 9 P CB 0.629 32.302 31.700 -0.046 0.000 0.842 10 A N 6.375 129.115 122.820 -0.134 0.000 2.565 10 A HA 0.264 4.584 4.320 -0.000 0.000 0.237 10 A C -1.590 175.713 177.584 -0.469 0.000 1.053 10 A CA -0.691 51.030 52.037 -0.527 0.000 0.755 10 A CB -1.264 17.598 19.000 -0.229 0.000 0.980 10 A HN 0.463 nan 8.150 nan 0.000 0.506 11 P HA 0.290 nan 4.420 nan 0.000 0.274 11 P C -2.695 174.428 177.300 -0.296 0.000 1.237 11 P CA -1.353 61.510 63.100 -0.396 0.000 0.793 11 P CB -0.207 31.229 31.700 -0.440 0.000 0.977 12 P HA 0.131 nan 4.420 nan 0.000 0.271 12 P C 1.146 178.314 177.300 -0.220 0.000 1.216 12 P CA -0.025 62.966 63.100 -0.181 0.000 0.771 12 P CB 0.748 32.365 31.700 -0.137 0.000 0.864 13 L N 1.992 123.094 121.223 -0.202 0.000 2.353 13 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 13 L C 2.448 179.199 176.870 -0.198 0.000 1.133 13 L CA 1.714 56.410 54.840 -0.240 0.000 0.798 13 L CB -0.875 41.080 42.059 -0.174 0.000 0.922 13 L HN 0.465 nan 8.230 nan 0.000 0.445 14 S N -0.433 115.178 115.700 -0.148 0.000 2.442 14 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 14 S C 1.674 176.207 174.600 -0.112 0.000 1.007 14 S CA 0.825 58.957 58.200 -0.113 0.000 0.965 14 S CB -0.247 62.900 63.200 -0.089 0.000 0.773 14 S HN 0.457 nan 8.310 nan 0.000 0.504 15 K N 0.785 121.096 120.400 -0.149 0.000 2.417 15 K HA 0.266 4.586 4.320 -0.000 0.000 0.196 15 K C -0.764 175.768 176.600 -0.113 0.000 1.023 15 K CA 0.012 56.222 56.287 -0.130 0.000 1.122 15 K CB 0.601 32.998 32.500 -0.171 0.000 0.850 15 K HN 0.234 nan 8.250 nan 0.000 0.521 16 V N 3.240 123.052 119.914 -0.170 0.000 2.325 16 V HA 0.209 4.329 4.120 -0.000 0.000 0.280 16 V C -2.439 173.592 176.094 -0.105 0.000 1.016 16 V CA -2.153 60.065 62.300 -0.137 0.000 0.818 16 V CB 0.991 32.458 31.823 -0.594 0.000 1.019 16 V HN 0.016 nan 8.190 nan 0.000 0.434 17 P HA 0.227 nan 4.420 nan 0.000 0.270 17 P C -0.767 176.467 177.300 -0.109 0.000 1.223 17 P CA -0.355 62.696 63.100 -0.083 0.000 0.785 17 P CB 0.725 32.372 31.700 -0.088 0.000 0.923 18 L N 1.743 122.907 121.223 -0.098 0.000 2.313 18 L HA 0.386 4.726 4.340 -0.000 0.000 0.283 18 L C -0.256 176.572 176.870 -0.071 0.000 1.013 18 L CA -0.940 53.835 54.840 -0.107 0.000 0.816 18 L CB 1.274 43.266 42.059 -0.111 0.000 1.236 18 L HN 0.188 nan 8.230 nan 0.000 0.419 19 Q N 3.247 123.007 119.800 -0.067 0.000 2.269 19 Q HA -0.028 4.312 4.340 -0.000 0.000 0.300 19 Q C -0.416 175.627 176.000 0.072 0.000 1.070 19 Q CA 0.955 56.766 55.803 0.013 0.000 0.957 19 Q CB 0.299 29.077 28.738 0.067 0.000 1.131 19 Q HN 0.722 nan 8.270 nan 0.000 0.377 20 Q N 4.047 123.890 119.800 0.073 0.000 2.332 20 Q HA 0.033 4.373 4.340 -0.000 0.000 0.263 20 Q C -0.457 175.620 176.000 0.130 0.000 0.979 20 Q CA 0.177 56.027 55.803 0.078 0.000 0.885 20 Q CB 0.442 29.212 28.738 0.054 0.000 1.218 20 Q HN 0.869 nan 8.270 nan 0.000 0.405 21 N N 3.118 121.887 118.700 0.115 0.000 2.696 21 N HA -0.262 4.478 4.740 -0.000 0.000 0.256 21 N C -1.431 174.188 175.510 0.182 0.000 1.031 21 N CA 0.528 53.648 53.050 0.117 0.000 0.730 21 N CB -1.282 37.251 38.487 0.076 0.000 0.894 21 N HN 0.587 nan 8.380 nan 0.000 0.544 22 F N 0.999 121.001 119.950 0.086 0.000 2.518 22 F HA 0.231 4.758 4.527 -0.000 0.000 0.359 22 F C 0.746 176.642 175.800 0.159 0.000 1.118 22 F CA 0.195 58.290 58.000 0.158 0.000 1.287 22 F CB 0.570 39.615 39.000 0.075 0.000 1.132 22 F HN 0.276 nan 8.300 nan 0.000 0.587 23 Q N 5.298 124.622 119.800 -0.794 0.000 2.401 23 Q HA 0.115 4.455 4.340 -0.000 0.000 0.260 23 Q C 0.165 175.758 176.000 -0.678 0.000 1.034 23 Q CA -0.653 54.789 55.803 -0.602 0.000 0.737 23 Q CB 1.273 29.672 28.738 -0.566 0.000 1.227 23 Q HN 0.756 nan 8.270 nan 0.000 0.488 24 D N 1.995 122.213 120.400 -0.303 0.000 2.178 24 D HA -0.244 4.396 4.640 -0.000 0.000 0.201 24 D C 1.190 177.642 176.300 0.253 0.000 0.980 24 D CA 1.493 55.604 54.000 0.185 0.000 0.842 24 D CB -0.045 40.938 40.800 0.305 0.000 0.948 24 D HN 0.499 nan 8.370 nan 0.000 0.472 25 N N 0.650 119.394 118.700 0.073 0.000 2.188 25 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 25 N C 1.553 177.102 175.510 0.065 0.000 1.018 25 N CA 1.063 54.157 53.050 0.074 0.000 0.858 25 N CB -0.530 37.958 38.487 0.001 0.000 0.989 25 N HN 0.218 nan 8.380 nan 0.000 0.426 26 Q N -0.482 119.297 119.800 -0.035 0.000 2.269 26 Q HA 0.087 4.427 4.340 -0.000 0.000 0.201 26 Q C 1.187 177.361 176.000 0.289 0.000 0.946 26 Q CA 0.267 56.042 55.803 -0.046 0.000 0.877 26 Q CB -0.248 28.195 28.738 -0.492 0.000 0.963 26 Q HN 0.435 nan 8.270 nan 0.000 0.472 27 F N 1.447 121.571 119.950 0.290 0.000 2.802 27 F HA 0.027 4.554 4.527 0.000 0.000 0.300 27 F C 1.163 177.163 175.800 0.334 0.000 1.168 27 F CA 0.032 58.308 58.000 0.461 0.000 1.433 27 F CB 0.418 39.701 39.000 0.471 0.000 1.115 27 F HN 0.010 nan 8.300 nan 0.000 0.582 28 Q N 0.551 120.526 119.800 0.291 0.000 2.373 28 Q HA 0.452 4.792 4.340 -0.000 0.000 0.255 28 Q C 0.394 176.375 176.000 -0.031 0.000 0.980 28 Q CA 0.681 56.608 55.803 0.206 0.000 0.882 28 Q CB 0.760 29.636 28.738 0.230 0.000 1.249 28 Q HN 0.467 nan 8.270 nan 0.000 0.438 29 G N 2.135 110.908 108.800 -0.043 0.000 2.396 29 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 29 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 29 G C -1.441 173.282 174.900 -0.295 0.000 1.248 29 G CA -0.622 44.362 45.100 -0.192 0.000 1.033 29 G HN 0.628 nan 8.290 nan 0.000 0.502 30 K N -0.518 119.636 120.400 -0.411 0.000 2.249 30 K HA 0.513 4.833 4.320 -0.000 0.000 0.280 30 K C -1.156 175.024 176.600 -0.699 0.000 1.033 30 K CA -0.499 55.524 56.287 -0.439 0.000 0.946 30 K CB 0.621 32.873 32.500 -0.413 0.000 1.005 30 K HN 0.447 nan 8.250 nan 0.000 0.469 31 W N 3.448 124.474 121.300 -0.456 0.000 2.781 31 W HA 0.285 4.945 4.660 0.000 0.000 0.333 31 W C -1.050 175.225 176.519 -0.405 0.000 1.047 31 W CA -0.752 56.312 57.345 -0.469 0.000 1.236 31 W CB 1.023 29.996 29.460 -0.813 0.000 1.394 31 W HN 0.453 nan 8.180 nan 0.000 0.466 32 Y N 1.753 122.148 120.300 0.158 0.000 2.299 32 Y HA 0.357 4.907 4.550 -0.000 0.000 0.326 32 Y C 0.569 176.547 175.900 0.130 0.000 1.164 32 Y CA -0.823 57.327 58.100 0.085 0.000 1.234 32 Y CB 0.703 39.195 38.460 0.054 0.000 1.219 32 Y HN 0.006 nan 8.280 nan 0.000 0.497 33 V N 5.088 125.051 119.914 0.080 0.000 2.276 33 V HA -0.008 4.112 4.120 -0.000 0.000 0.249 33 V C 0.888 176.974 176.094 -0.013 0.000 1.160 33 V CA -0.164 62.105 62.300 -0.053 0.000 1.042 33 V CB -0.204 31.291 31.823 -0.545 0.000 1.224 33 V HN 0.869 nan 8.190 nan 0.000 0.496 34 V N 1.788 121.735 119.914 0.055 0.000 3.129 34 V HA 0.449 4.569 4.120 -0.000 0.000 0.259 34 V C 0.876 177.010 176.094 0.066 0.000 1.116 34 V CA 1.101 63.447 62.300 0.078 0.000 1.127 34 V CB -0.242 31.644 31.823 0.106 0.000 0.742 34 V HN 0.700 nan 8.190 nan 0.000 0.474 35 G N -0.212 108.488 108.800 -0.165 0.000 2.719 35 G HA2 0.637 4.597 3.960 -0.000 0.000 0.298 35 G HA3 0.637 4.597 3.960 -0.000 0.000 0.298 35 G C -1.933 172.717 174.900 -0.417 0.000 1.411 35 G CA -0.543 44.296 45.100 -0.434 0.000 0.991 35 G HN 0.271 nan 8.290 nan 0.000 0.509 36 L N 1.365 122.501 121.223 -0.146 0.000 2.476 36 L HA 0.795 5.135 4.340 -0.000 0.000 0.269 36 L C -0.504 176.470 176.870 0.173 0.000 0.965 36 L CA -0.786 54.099 54.840 0.077 0.000 0.845 36 L CB 1.775 43.864 42.059 0.050 0.000 1.259 36 L HN 0.866 nan 8.230 nan 0.000 0.403 37 A N 3.054 126.027 122.820 0.255 0.000 2.469 37 A HA 1.037 5.357 4.320 -0.000 0.000 0.299 37 A C -0.454 177.099 177.584 -0.052 0.000 1.098 37 A CA 0.013 52.074 52.037 0.041 0.000 0.737 37 A CB 2.058 20.976 19.000 -0.137 0.000 1.312 37 A HN 1.011 nan 8.150 nan 0.000 0.414 38 G N -0.006 108.691 108.800 -0.172 0.000 2.328 38 G HA2 0.382 4.342 3.960 -0.000 0.000 0.299 38 G HA3 0.382 4.342 3.960 -0.000 0.000 0.299 38 G C -0.094 174.513 174.900 -0.488 0.000 1.435 38 G CA 0.104 44.935 45.100 -0.448 0.000 0.865 38 G HN 1.258 nan 8.290 nan 0.000 0.601 39 N N -0.734 117.478 118.700 -0.814 0.000 2.459 39 N HA 0.168 4.908 4.740 -0.000 0.000 0.181 39 N C 1.430 176.802 175.510 -0.231 0.000 1.046 39 N CA 1.560 54.240 53.050 -0.617 0.000 0.904 39 N CB 0.155 38.354 38.487 -0.480 0.000 0.964 39 N HN 1.076 nan 8.380 nan 0.000 0.444 40 A N 0.129 122.909 122.820 -0.066 0.000 2.574 40 A HA 0.384 4.704 4.320 -0.000 0.000 0.283 40 A C -0.136 177.466 177.584 0.031 0.000 1.270 40 A CA -0.471 51.603 52.037 0.061 0.000 0.945 40 A CB 0.017 19.056 19.000 0.065 0.000 1.127 40 A HN 0.145 nan 8.150 nan 0.000 0.522 41 I N 1.234 121.857 120.570 0.088 0.000 2.355 41 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 41 I C -0.669 175.478 176.117 0.051 0.000 0.999 41 I CA -0.421 60.907 61.300 0.048 0.000 1.163 41 I CB 0.845 38.850 38.000 0.008 0.000 1.316 41 I HN -0.095 nan 8.210 nan 0.000 0.454 42 L N 6.057 127.236 121.223 -0.073 0.000 2.346 42 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 42 L C 0.576 177.368 176.870 -0.131 0.000 1.007 42 L CA -0.925 53.790 54.840 -0.207 0.000 0.818 42 L CB 2.321 44.275 42.059 -0.175 0.000 1.284 42 L HN 0.670 nan 8.230 nan 0.000 0.424 43 R N 0.543 120.956 120.500 -0.144 0.000 2.296 43 R HA 0.311 4.651 4.340 -0.000 0.000 0.323 43 R C -0.548 175.719 176.300 -0.055 0.000 1.067 43 R CA 0.029 56.087 56.100 -0.070 0.000 0.946 43 R CB 0.564 30.833 30.300 -0.052 0.000 0.991 43 R HN 0.721 nan 8.270 nan 0.000 0.448 44 E N 3.333 123.514 120.200 -0.032 0.000 2.183 44 E HA 0.051 4.401 4.350 -0.000 0.000 0.250 44 E C -0.388 176.208 176.600 -0.007 0.000 0.901 44 E CA -0.536 55.849 56.400 -0.025 0.000 0.741 44 E CB 1.231 30.913 29.700 -0.029 0.000 1.182 44 E HN 0.676 nan 8.360 nan 0.000 0.425 45 D N 1.780 122.178 120.400 -0.004 0.000 2.263 45 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 45 D C 2.216 178.518 176.300 0.004 0.000 0.971 45 D CA 1.358 55.362 54.000 0.006 0.000 0.867 45 D CB 0.081 40.885 40.800 0.006 0.000 0.929 45 D HN 0.475 nan 8.370 nan 0.000 0.492 46 K N 1.296 121.694 120.400 -0.004 0.000 1.973 46 K HA -0.090 4.230 4.320 -0.000 0.000 0.212 46 K C 1.415 178.013 176.600 -0.003 0.000 1.047 46 K CA 1.906 58.189 56.287 -0.005 0.000 0.937 46 K CB -1.404 31.089 32.500 -0.012 0.000 0.721 46 K HN 0.415 nan 8.250 nan 0.000 0.440 47 D N 2.630 123.025 120.400 -0.007 0.000 2.460 47 D HA 0.458 5.098 4.640 -0.000 0.000 0.268 47 D C -2.655 173.645 176.300 0.001 0.000 1.153 47 D CA -1.540 52.456 54.000 -0.007 0.000 0.929 47 D CB 0.203 40.991 40.800 -0.021 0.000 1.015 47 D HN 0.368 nan 8.370 nan 0.000 0.502 48 P HA 0.117 nan 4.420 nan 0.000 0.263 48 P C 0.146 177.469 177.300 0.038 0.000 1.175 48 P CA -0.005 63.114 63.100 0.031 0.000 0.761 48 P CB 0.799 32.525 31.700 0.044 0.000 0.794 49 Q N 3.015 122.841 119.800 0.043 0.000 2.269 49 Q HA -0.026 4.313 4.340 -0.000 0.000 0.300 49 Q C -0.294 175.762 176.000 0.092 0.000 1.070 49 Q CA 1.028 56.866 55.803 0.057 0.000 0.957 49 Q CB 0.130 28.906 28.738 0.063 0.000 1.131 49 Q HN 0.226 nan 8.270 nan 0.000 0.377 50 K N 3.626 124.088 120.400 0.104 0.000 2.144 50 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 50 K C 0.029 176.752 176.600 0.205 0.000 1.005 50 K CA -0.596 55.776 56.287 0.142 0.000 0.932 50 K CB 0.982 33.576 32.500 0.156 0.000 1.021 50 K HN 0.698 nan 8.250 nan 0.000 0.462 51 M N 3.393 123.105 119.600 0.187 0.000 2.248 51 M HA 0.088 4.568 4.480 -0.000 0.000 0.337 51 M C -1.020 175.457 176.300 0.296 0.000 1.121 51 M CA 0.260 55.678 55.300 0.196 0.000 1.155 51 M CB 0.263 32.938 32.600 0.127 0.000 1.514 51 M HN 0.594 nan 8.290 nan 0.000 0.452 52 Y N 2.165 122.556 120.300 0.152 0.000 2.669 52 Y HA 0.911 5.461 4.550 -0.000 0.000 0.335 52 Y C -1.451 174.556 175.900 0.178 0.000 1.116 52 Y CA -1.365 56.820 58.100 0.142 0.000 1.081 52 Y CB 0.753 39.268 38.460 0.092 0.000 1.297 52 Y HN 0.719 nan 8.280 nan 0.000 0.484 53 A N 0.304 123.242 122.820 0.196 0.000 2.384 53 A HA 0.865 5.185 4.320 -0.000 0.000 0.312 53 A C -1.172 176.479 177.584 0.113 0.000 1.113 53 A CA -0.806 51.237 52.037 0.011 0.000 0.779 53 A CB 1.397 20.322 19.000 -0.126 0.000 1.307 53 A HN 0.780 nan 8.150 nan 0.000 0.436 54 T N 1.348 115.913 114.554 0.018 0.000 2.928 54 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 54 T C -0.946 173.723 174.700 -0.052 0.000 1.000 54 T CA 0.000 62.116 62.100 0.026 0.000 0.989 54 T CB 0.650 69.590 68.868 0.120 0.000 1.005 54 T HN 0.393 nan 8.240 nan 0.000 0.442 55 I N 3.189 123.689 120.570 -0.116 0.000 2.339 55 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 55 I C -0.788 175.225 176.117 -0.172 0.000 0.994 55 I CA -0.603 60.641 61.300 -0.093 0.000 1.191 55 I CB 0.724 38.673 38.000 -0.086 0.000 1.343 55 I HN 0.595 nan 8.210 nan 0.000 0.458 56 Y N 4.590 124.819 120.300 -0.118 0.000 2.353 56 Y HA 0.458 5.008 4.550 0.000 0.000 0.340 56 Y C 0.159 176.076 175.900 0.027 0.000 0.972 56 Y CA -0.517 57.493 58.100 -0.150 0.000 1.157 56 Y CB 1.013 39.250 38.460 -0.372 0.000 1.157 56 Y HN 0.488 nan 8.280 nan 0.000 0.495 57 E N 4.220 124.562 120.200 0.237 0.000 2.114 57 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 57 E C -0.981 175.832 176.600 0.355 0.000 0.896 57 E CA -0.583 55.959 56.400 0.236 0.000 0.750 57 E CB 1.582 31.336 29.700 0.091 0.000 1.121 57 E HN 0.539 nan 8.360 nan 0.000 0.413 58 L N 3.931 125.371 121.223 0.361 0.000 2.360 58 L HA 0.205 4.545 4.340 -0.000 0.000 0.276 58 L C -0.077 176.844 176.870 0.084 0.000 1.121 58 L CA 0.262 55.214 54.840 0.186 0.000 0.845 58 L CB 0.310 42.465 42.059 0.161 0.000 1.143 58 L HN 0.391 nan 8.230 nan 0.000 0.452 59 K N 2.622 123.041 120.400 0.032 0.000 2.139 59 K HA 0.306 4.626 4.320 -0.000 0.000 0.243 59 K C 1.012 177.620 176.600 0.013 0.000 0.983 59 K CA 0.089 56.391 56.287 0.026 0.000 0.890 59 K CB 1.181 33.697 32.500 0.027 0.000 1.090 59 K HN 0.634 nan 8.250 nan 0.000 0.445 60 E N 1.357 121.566 120.200 0.015 0.000 2.130 60 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 60 E C 1.078 177.686 176.600 0.012 0.000 0.998 60 E CA 2.135 58.542 56.400 0.012 0.000 0.806 60 E CB -0.827 28.880 29.700 0.011 0.000 0.738 60 E HN 0.752 nan 8.360 nan 0.000 0.459 61 D N -0.906 119.502 120.400 0.015 0.000 2.324 61 D HA 0.007 4.647 4.640 -0.000 0.000 0.235 61 D C 0.267 176.580 176.300 0.021 0.000 1.095 61 D CA 0.773 54.785 54.000 0.020 0.000 0.871 61 D CB -0.113 40.702 40.800 0.025 0.000 0.906 61 D HN 0.157 nan 8.370 nan 0.000 0.522 62 K N -1.634 118.770 120.400 0.006 0.000 3.341 62 K HA -0.151 4.169 4.320 -0.000 0.000 0.305 62 K C 0.546 177.136 176.600 -0.018 0.000 1.270 62 K CA 0.939 57.222 56.287 -0.006 0.000 0.897 62 K CB -3.201 29.312 32.500 0.021 0.000 1.264 62 K HN 0.812 nan 8.250 nan 0.000 0.468 63 S N -1.324 114.369 115.700 -0.012 0.000 2.681 63 S HA 0.801 5.271 4.470 -0.000 0.000 0.299 63 S C -0.185 174.386 174.600 -0.049 0.000 1.113 63 S CA -0.957 57.259 58.200 0.026 0.000 1.013 63 S CB 1.220 64.483 63.200 0.104 0.000 1.076 63 S HN 0.308 nan 8.310 nan 0.000 0.534 64 Y N 0.744 121.148 120.300 0.173 0.000 2.342 64 Y HA 0.407 4.957 4.550 -0.000 0.000 0.334 64 Y C 0.479 176.353 175.900 -0.043 0.000 1.067 64 Y CA -0.936 57.218 58.100 0.090 0.000 1.128 64 Y CB 1.189 39.723 38.460 0.123 0.000 1.200 64 Y HN 0.602 nan 8.280 nan 0.000 0.464 65 N N 2.572 121.334 118.700 0.104 0.000 2.406 65 N HA 0.209 4.949 4.740 -0.000 0.000 0.251 65 N C -1.204 174.191 175.510 -0.191 0.000 1.069 65 N CA -0.079 52.934 53.050 -0.062 0.000 0.947 65 N CB 1.212 39.672 38.487 -0.044 0.000 1.111 65 N HN 0.282 nan 8.380 nan 0.000 0.497 66 V N 2.537 122.193 119.914 -0.430 0.000 2.370 66 V HA 0.396 4.516 4.120 -0.000 0.000 0.283 66 V C 0.266 176.051 176.094 -0.516 0.000 1.023 66 V CA -0.486 61.398 62.300 -0.695 0.000 0.857 66 V CB 1.407 32.473 31.823 -1.261 0.000 0.985 66 V HN 0.495 nan 8.190 nan 0.000 0.443 67 T N 3.435 117.772 114.554 -0.362 0.000 2.809 67 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 67 T C -0.117 174.548 174.700 -0.058 0.000 0.992 67 T CA -0.385 61.604 62.100 -0.185 0.000 0.957 67 T CB 1.405 70.224 68.868 -0.082 0.000 0.942 67 T HN 0.576 nan 8.240 nan 0.000 0.439 68 S N 2.213 117.963 115.700 0.083 0.000 2.451 68 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 68 S C -0.185 174.559 174.600 0.240 0.000 1.116 68 S CA -0.718 57.629 58.200 0.245 0.000 1.093 68 S CB 1.143 64.584 63.200 0.401 0.000 1.017 68 S HN 0.516 nan 8.310 nan 0.000 0.482 69 V N 5.139 125.169 119.914 0.194 0.000 2.350 69 V HA 0.468 4.588 4.120 -0.000 0.000 0.285 69 V C -0.785 175.352 176.094 0.071 0.000 1.014 69 V CA -0.613 61.716 62.300 0.049 0.000 0.831 69 V CB 0.542 32.408 31.823 0.072 0.000 1.000 69 V HN 0.634 nan 8.190 nan 0.000 0.433 70 L N 4.033 125.238 121.223 -0.030 0.000 2.303 70 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 70 L C -0.590 176.313 176.870 0.055 0.000 1.011 70 L CA -0.444 54.413 54.840 0.029 0.000 0.818 70 L CB 1.634 43.629 42.059 -0.108 0.000 1.326 70 L HN 0.546 nan 8.230 nan 0.000 0.435 71 F N 1.021 120.936 119.950 -0.057 0.000 2.325 71 F HA 0.761 5.287 4.527 -0.000 0.000 0.369 71 F C 0.112 175.877 175.800 -0.058 0.000 1.095 71 F CA -0.354 57.611 58.000 -0.058 0.000 1.082 71 F CB 0.245 39.234 39.000 -0.017 0.000 1.289 71 F HN 0.548 nan 8.300 nan 0.000 0.462 72 R N 2.533 122.807 120.500 -0.377 0.000 2.621 72 R HA 0.550 4.890 4.340 -0.000 0.000 0.284 72 R C 0.109 176.172 176.300 -0.395 0.000 0.998 72 R CA -0.543 55.325 56.100 -0.386 0.000 0.895 72 R CB 1.186 31.349 30.300 -0.227 0.000 1.195 72 R HN 0.475 nan 8.270 nan 0.000 0.450 73 K N 1.771 121.948 120.400 -0.371 0.000 3.257 73 K HA -0.188 4.132 4.320 -0.000 0.000 0.270 73 K C 0.082 176.523 176.600 -0.265 0.000 0.984 73 K CA 1.266 57.398 56.287 -0.259 0.000 0.739 73 K CB -2.310 30.095 32.500 -0.158 0.000 1.351 73 K HN 1.096 nan 8.250 nan 0.000 0.463 74 K N -2.042 118.089 120.400 -0.449 0.000 3.020 74 K HA -0.275 4.045 4.320 -0.000 0.000 0.266 74 K C -0.097 176.531 176.600 0.046 0.000 1.067 74 K CA 1.813 57.968 56.287 -0.220 0.000 0.780 74 K CB -0.663 31.823 32.500 -0.022 0.000 1.220 74 K HN 0.660 nan 8.250 nan 0.000 0.483 75 K N -0.630 119.737 120.400 -0.054 0.000 2.532 75 K HA 0.352 4.672 4.320 -0.000 0.000 0.265 75 K C -0.939 175.764 176.600 0.172 0.000 0.948 75 K CA -0.854 55.506 56.287 0.122 0.000 0.842 75 K CB 2.031 34.546 32.500 0.026 0.000 1.392 75 K HN 0.084 nan 8.250 nan 0.000 0.436 76 c N 2.448 121.132 118.600 0.141 0.000 2.322 76 c HA 0.264 4.834 4.570 -0.000 0.000 0.343 76 c C -0.513 173.413 174.090 -0.273 0.000 1.190 76 c CA -0.863 55.425 56.329 -0.067 0.000 1.704 76 c CB -1.023 41.412 42.510 -0.125 0.000 2.293 76 c HN 0.544 nan 8.230 nan 0.000 0.523 77 D N 2.391 122.630 120.400 -0.268 0.000 2.277 77 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 77 D C -0.546 175.562 176.300 -0.319 0.000 1.134 77 D CA 0.215 54.097 54.000 -0.197 0.000 0.863 77 D CB 0.624 41.354 40.800 -0.117 0.000 1.143 77 D HN 0.493 nan 8.370 nan 0.000 0.458 78 Y N 1.722 122.086 120.300 0.106 0.000 2.377 78 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 78 Y C 0.010 176.037 175.900 0.211 0.000 1.011 78 Y CA -1.115 57.062 58.100 0.128 0.000 1.093 78 Y CB 1.719 40.223 38.460 0.073 0.000 1.201 78 Y HN 0.367 nan 8.280 nan 0.000 0.455 79 W N 4.623 125.983 121.300 0.100 0.000 3.042 79 W HA 0.758 5.418 4.660 -0.000 0.000 0.337 79 W C -2.641 173.885 176.519 0.012 0.000 1.086 79 W CA -1.135 56.236 57.345 0.042 0.000 1.236 79 W CB 0.756 30.217 29.460 0.002 0.000 1.381 79 W HN 0.313 nan 8.180 nan 0.000 0.472 80 I N 6.827 127.157 120.570 -0.400 0.000 2.498 80 I HA 0.686 4.856 4.170 -0.000 0.000 0.290 80 I C 0.034 175.822 176.117 -0.549 0.000 1.032 80 I CA -0.628 60.409 61.300 -0.439 0.000 1.073 80 I CB 1.412 39.292 38.000 -0.199 0.000 1.251 80 I HN 0.595 nan 8.210 nan 0.000 0.426 81 R N 1.877 122.041 120.500 -0.560 0.000 2.766 81 R HA 0.609 4.949 4.340 -0.000 0.000 0.270 81 R C -1.374 174.719 176.300 -0.345 0.000 1.035 81 R CA -0.664 55.189 56.100 -0.412 0.000 0.911 81 R CB 1.002 30.986 30.300 -0.526 0.000 1.243 81 R HN 0.524 nan 8.270 nan 0.000 0.460 82 T N 1.387 115.849 114.554 -0.153 0.000 2.797 82 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 82 T C -0.608 174.218 174.700 0.210 0.000 0.991 82 T CA -0.307 61.773 62.100 -0.033 0.000 0.979 82 T CB 0.559 69.452 68.868 0.042 0.000 0.943 82 T HN 0.317 nan 8.240 nan 0.000 0.444 83 F N 2.412 122.416 119.950 0.090 0.000 2.385 83 F HA 0.445 4.972 4.527 0.000 0.000 0.360 83 F C 0.158 176.131 175.800 0.287 0.000 1.122 83 F CA -1.119 56.989 58.000 0.180 0.000 1.090 83 F CB 1.247 40.306 39.000 0.099 0.000 1.150 83 F HN 0.152 nan 8.300 nan 0.000 0.472 84 V N 5.249 125.445 119.914 0.470 0.000 2.439 84 V HA 0.233 4.353 4.120 -0.000 0.000 0.282 84 V C -2.138 174.181 176.094 0.375 0.000 1.039 84 V CA -2.323 60.187 62.300 0.349 0.000 0.913 84 V CB 1.346 33.295 31.823 0.211 0.000 0.983 84 V HN 0.505 nan 8.190 nan 0.000 0.460 85 P HA 0.107 nan 4.420 nan 0.000 0.262 85 P C 0.381 177.645 177.300 -0.060 0.000 1.182 85 P CA 0.676 63.792 63.100 0.026 0.000 0.761 85 P CB 0.482 32.200 31.700 0.030 0.000 0.795 86 G N 1.453 110.125 108.800 -0.213 0.000 2.641 86 G HA2 0.160 4.120 3.960 -0.000 0.000 0.239 86 G HA3 0.160 4.120 3.960 -0.000 0.000 0.239 86 G C 1.121 175.945 174.900 -0.126 0.000 1.402 86 G CA -0.318 44.701 45.100 -0.136 0.000 1.046 86 G HN 0.330 nan 8.290 nan 0.000 0.565 87 S N -0.130 115.509 115.700 -0.101 0.000 2.382 87 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 87 S C 0.749 175.295 174.600 -0.091 0.000 1.027 87 S CA 1.128 59.282 58.200 -0.077 0.000 0.991 87 S CB -0.129 63.035 63.200 -0.062 0.000 0.823 87 S HN 0.466 nan 8.310 nan 0.000 0.469 88 Q N 0.097 119.818 119.800 -0.132 0.000 2.413 88 Q HA 0.465 4.805 4.340 -0.000 0.000 0.276 88 Q C -3.056 172.828 176.000 -0.192 0.000 1.099 88 Q CA -2.891 52.835 55.803 -0.127 0.000 0.814 88 Q CB 0.426 29.098 28.738 -0.112 0.000 1.379 88 Q HN -0.010 nan 8.270 nan 0.000 0.436 89 P HA 0.137 nan 4.420 nan 0.000 0.263 89 P C 0.657 177.818 177.300 -0.232 0.000 1.195 89 P CA 1.069 64.104 63.100 -0.110 0.000 0.762 89 P CB 0.352 32.090 31.700 0.062 0.000 0.799 90 G N 2.090 110.531 108.800 -0.599 0.000 2.259 90 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 90 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 90 G C -0.027 174.350 174.900 -0.871 0.000 1.001 90 G CA -0.391 44.078 45.100 -1.053 0.000 0.627 90 G HN 0.539 nan 8.290 nan 0.000 0.501 91 E N -0.393 119.330 120.200 -0.796 0.000 2.277 91 E HA 0.684 5.034 4.350 -0.000 0.000 0.274 91 E C -0.924 175.106 176.600 -0.950 0.000 1.022 91 E CA -0.468 55.570 56.400 -0.604 0.000 0.853 91 E CB 0.996 30.496 29.700 -0.332 0.000 1.086 91 E HN 0.206 nan 8.360 nan 0.000 0.397 92 F N -0.107 119.759 119.950 -0.140 0.000 2.601 92 F HA 0.286 4.813 4.527 0.000 0.000 0.309 92 F C 0.291 176.059 175.800 -0.054 0.000 1.089 92 F CA -0.916 57.042 58.000 -0.071 0.000 0.940 92 F CB 2.000 40.958 39.000 -0.071 0.000 1.273 92 F HN 0.295 nan 8.300 nan 0.000 0.450 93 T N -0.309 114.368 114.554 0.206 0.000 2.952 93 T HA 0.698 5.048 4.350 -0.000 0.000 0.286 93 T C -1.008 173.829 174.700 0.229 0.000 1.024 93 T CA -0.821 61.395 62.100 0.193 0.000 1.029 93 T CB 1.768 70.719 68.868 0.139 0.000 1.094 93 T HN 0.501 nan 8.240 nan 0.000 0.515 94 L N 2.138 123.476 121.223 0.191 0.000 2.319 94 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 94 L C 0.793 177.736 176.870 0.123 0.000 1.099 94 L CA 0.106 54.998 54.840 0.088 0.000 0.828 94 L CB 0.255 42.166 42.059 -0.246 0.000 1.150 94 L HN 1.009 nan 8.230 nan 0.000 0.442 95 G N 3.792 112.684 108.800 0.153 0.000 2.343 95 G HA2 0.076 4.036 3.960 -0.000 0.000 0.254 95 G HA3 0.076 4.036 3.960 -0.000 0.000 0.254 95 G C 0.322 175.318 174.900 0.160 0.000 1.277 95 G CA 0.041 45.225 45.100 0.140 0.000 0.909 95 G HN 1.047 nan 8.290 nan 0.000 0.502 96 N N 1.423 120.207 118.700 0.140 0.000 2.708 96 N HA -0.197 4.543 4.740 -0.000 0.000 0.255 96 N C 1.140 176.797 175.510 0.246 0.000 1.046 96 N CA 0.315 53.451 53.050 0.143 0.000 0.715 96 N CB -0.523 38.018 38.487 0.090 0.000 0.895 96 N HN 0.596 nan 8.380 nan 0.000 0.545 97 I N 0.514 121.219 120.570 0.226 0.000 2.361 97 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 97 I C 2.137 178.438 176.117 0.306 0.000 1.133 97 I CA 1.359 62.830 61.300 0.284 0.000 1.413 97 I CB -0.059 38.041 38.000 0.168 0.000 1.073 97 I HN 0.314 nan 8.210 nan 0.000 0.424 98 K N 0.303 120.810 120.400 0.178 0.000 2.504 98 K HA -0.057 4.263 4.320 -0.000 0.000 0.195 98 K C 1.723 178.371 176.600 0.079 0.000 1.036 98 K CA 1.050 57.410 56.287 0.123 0.000 0.984 98 K CB 0.052 32.600 32.500 0.081 0.000 0.788 98 K HN 0.441 nan 8.250 nan 0.000 0.488 99 S N -0.675 115.046 115.700 0.035 0.000 2.593 99 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 99 S C -0.153 174.296 174.600 -0.252 0.000 0.966 99 S CA -0.455 57.668 58.200 -0.128 0.000 0.914 99 S CB -0.120 62.940 63.200 -0.234 0.000 0.776 99 S HN 0.115 nan 8.310 nan 0.000 0.523 100 Y N 2.663 122.996 120.300 0.054 0.000 2.417 100 Y HA 0.515 5.065 4.550 -0.000 0.000 0.336 100 Y C -2.622 173.321 175.900 0.073 0.000 0.961 100 Y CA -2.790 55.355 58.100 0.074 0.000 1.215 100 Y CB 0.599 39.114 38.460 0.092 0.000 1.120 100 Y HN 0.115 nan 8.280 nan 0.000 0.499 101 P HA 0.117 nan 4.420 nan 0.000 0.268 101 P C 0.971 178.351 177.300 0.134 0.000 1.204 101 P CA 1.058 64.228 63.100 0.117 0.000 0.768 101 P CB 0.916 32.663 31.700 0.078 0.000 0.842 102 G N 1.816 110.685 108.800 0.115 0.000 2.304 102 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 102 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 102 G C -0.090 174.890 174.900 0.134 0.000 1.014 102 G CA -0.076 45.092 45.100 0.113 0.000 0.619 102 G HN 0.582 nan 8.290 nan 0.000 0.525 103 L N 2.883 124.206 121.223 0.166 0.000 2.325 103 L HA 0.627 4.967 4.340 -0.000 0.000 0.284 103 L C 1.717 178.682 176.870 0.159 0.000 1.089 103 L CA 1.372 56.319 54.840 0.179 0.000 0.836 103 L CB 1.095 43.279 42.059 0.208 0.000 1.184 103 L HN 0.401 nan 8.230 nan 0.000 0.444 104 T N -0.652 113.986 114.554 0.140 0.000 3.010 104 T HA 0.290 4.640 4.350 -0.000 0.000 0.257 104 T C 0.583 175.354 174.700 0.118 0.000 1.020 104 T CA 0.240 62.409 62.100 0.116 0.000 0.938 104 T CB 0.061 68.983 68.868 0.089 0.000 1.049 104 T HN 0.474 nan 8.240 nan 0.000 0.522 105 S N -0.256 115.530 115.700 0.143 0.000 2.537 105 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 105 S C -2.440 172.289 174.600 0.215 0.000 1.142 105 S CA -0.705 57.581 58.200 0.143 0.000 0.870 105 S CB 1.832 65.087 63.200 0.092 0.000 1.112 105 S HN 0.387 nan 8.310 nan 0.000 0.466 106 Y N 3.059 123.393 120.300 0.056 0.000 2.390 106 Y HA 0.646 5.196 4.550 0.000 0.000 0.324 106 Y C -1.966 173.953 175.900 0.031 0.000 1.151 106 Y CA -0.706 57.424 58.100 0.051 0.000 1.053 106 Y CB 1.299 39.783 38.460 0.039 0.000 1.277 106 Y HN 0.753 nan 8.280 nan 0.000 0.432 107 L N 6.297 127.388 121.223 -0.219 0.000 2.401 107 L HA 0.908 5.248 4.340 -0.000 0.000 0.266 107 L C -1.838 174.901 176.870 -0.219 0.000 0.991 107 L CA -0.844 53.937 54.840 -0.099 0.000 0.818 107 L CB 2.201 44.238 42.059 -0.038 0.000 1.321 107 L HN 0.372 nan 8.230 nan 0.000 0.413 108 V N 4.520 124.348 119.914 -0.145 0.000 2.604 108 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 108 V C -0.547 175.450 176.094 -0.162 0.000 1.043 108 V CA -0.699 61.428 62.300 -0.289 0.000 0.888 108 V CB 1.876 33.480 31.823 -0.365 0.000 0.995 108 V HN 0.798 nan 8.190 nan 0.000 0.429 109 R N 2.780 123.163 120.500 -0.196 0.000 2.515 109 R HA 0.610 4.949 4.340 -0.000 0.000 0.291 109 R C -1.724 174.455 176.300 -0.202 0.000 1.046 109 R CA -0.491 55.517 56.100 -0.154 0.000 0.914 109 R CB 2.111 32.377 30.300 -0.058 0.000 1.191 109 R HN 0.556 nan 8.270 nan 0.000 0.435 110 V N 5.834 125.567 119.914 -0.302 0.000 2.439 110 V HA 0.018 4.138 4.120 -0.000 0.000 0.271 110 V C 1.360 177.330 176.094 -0.206 0.000 1.040 110 V CA 0.005 62.113 62.300 -0.320 0.000 1.002 110 V CB 1.170 32.648 31.823 -0.574 0.000 1.000 110 V HN 0.705 nan 8.190 nan 0.000 0.477 111 V N 3.962 123.790 119.914 -0.144 0.000 2.273 111 V HA 0.014 4.134 4.120 -0.000 0.000 0.242 111 V C 0.951 176.951 176.094 -0.157 0.000 1.035 111 V CA 1.730 63.931 62.300 -0.165 0.000 1.013 111 V CB 0.135 31.802 31.823 -0.260 0.000 0.652 111 V HN 0.987 nan 8.190 nan 0.000 0.452 112 S N -1.937 113.687 115.700 -0.125 0.000 2.547 112 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 112 S C -0.795 173.776 174.600 -0.048 0.000 1.150 112 S CA -0.087 58.069 58.200 -0.072 0.000 0.850 112 S CB 2.415 65.579 63.200 -0.061 0.000 1.118 112 S HN 0.331 nan 8.310 nan 0.000 0.461 113 T N 0.677 115.168 114.554 -0.104 0.000 2.957 113 T HA 0.459 4.809 4.350 -0.000 0.000 0.336 113 T C -0.886 173.583 174.700 -0.386 0.000 1.462 113 T CA -0.278 61.679 62.100 -0.237 0.000 1.073 113 T CB 1.172 69.900 68.868 -0.234 0.000 1.319 113 T HN 0.931 nan 8.240 nan 0.000 0.485 114 N N 2.306 120.744 118.700 -0.437 0.000 2.230 114 N HA 0.152 4.892 4.740 -0.000 0.000 0.202 114 N C 0.733 176.283 175.510 0.067 0.000 1.119 114 N CA 0.189 53.129 53.050 -0.184 0.000 0.851 114 N CB -0.646 37.737 38.487 -0.174 0.000 0.990 114 N HN 0.800 nan 8.380 nan 0.000 0.497 115 Y N -0.464 119.918 120.300 0.137 0.000 2.740 115 Y HA -0.420 4.130 4.550 -0.000 0.000 0.482 115 Y C 1.328 177.307 175.900 0.132 0.000 1.156 115 Y CA 1.890 60.132 58.100 0.237 0.000 2.839 115 Y CB -1.928 36.613 38.460 0.135 0.000 0.979 115 Y HN 0.264 nan 8.280 nan 0.000 0.561 116 N N 0.072 118.883 118.700 0.186 0.000 2.459 116 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 116 N C 1.636 177.154 175.510 0.013 0.000 1.046 116 N CA 1.187 54.264 53.050 0.045 0.000 0.904 116 N CB -0.010 38.506 38.487 0.049 0.000 0.964 116 N HN 0.625 nan 8.380 nan 0.000 0.444 117 Q N -0.808 119.048 119.800 0.093 0.000 2.462 117 Q HA 0.064 4.404 4.340 -0.000 0.000 0.194 117 Q C -0.618 175.606 176.000 0.372 0.000 0.694 117 Q CA -0.000 55.901 55.803 0.163 0.000 0.873 117 Q CB 0.631 29.476 28.738 0.178 0.000 1.261 117 Q HN 0.484 nan 8.270 nan 0.000 0.531 118 H N -1.583 117.703 119.070 0.360 0.000 2.946 118 H HA 0.887 5.443 4.556 -0.000 0.000 0.365 118 H C -1.447 173.935 175.328 0.091 0.000 1.197 118 H CA -0.715 55.505 56.048 0.288 0.000 1.131 118 H CB 2.043 31.895 29.762 0.149 0.000 1.849 118 H HN 0.190 nan 8.280 nan 0.000 0.555 119 A N 1.531 124.387 122.820 0.060 0.000 2.594 119 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 119 A C -1.453 176.111 177.584 -0.033 0.000 1.061 119 A CA -0.876 51.104 52.037 -0.096 0.000 0.689 119 A CB 1.408 20.124 19.000 -0.473 0.000 1.280 119 A HN 0.644 nan 8.150 nan 0.000 0.406 120 M N 2.110 121.701 119.600 -0.015 0.000 2.243 120 M HA 0.552 5.032 4.480 -0.000 0.000 0.324 120 M C -1.273 175.010 176.300 -0.028 0.000 1.031 120 M CA -0.717 54.574 55.300 -0.015 0.000 0.949 120 M CB 1.986 34.594 32.600 0.014 0.000 1.615 120 M HN 0.449 nan 8.290 nan 0.000 0.430 121 V N 3.478 123.383 119.914 -0.014 0.000 2.656 121 V HA 0.474 4.594 4.120 -0.000 0.000 0.307 121 V C -1.184 174.928 176.094 0.030 0.000 1.051 121 V CA -0.770 61.491 62.300 -0.065 0.000 0.893 121 V CB 2.217 33.979 31.823 -0.101 0.000 0.999 121 V HN 0.715 nan 8.190 nan 0.000 0.426 122 F N 5.064 124.879 119.950 -0.225 0.000 2.420 122 F HA 0.779 5.306 4.527 0.000 0.000 0.342 122 F C -1.014 174.574 175.800 -0.355 0.000 1.113 122 F CA -0.546 57.414 58.000 -0.066 0.000 1.059 122 F CB 0.879 39.894 39.000 0.026 0.000 1.128 122 F HN 0.366 nan 8.300 nan 0.000 0.475 123 F N 5.222 124.796 119.950 -0.627 0.000 2.529 123 F HA 0.501 5.028 4.527 0.000 0.000 0.320 123 F C -0.478 174.877 175.800 -0.742 0.000 1.118 123 F CA -0.918 56.769 58.000 -0.521 0.000 0.915 123 F CB 2.063 40.915 39.000 -0.248 0.000 1.161 123 F HN 0.325 nan 8.300 nan 0.000 0.445 124 K N 3.702 123.848 120.400 -0.424 0.000 2.468 124 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 124 K C -1.621 174.804 176.600 -0.292 0.000 0.932 124 K CA -0.830 55.303 56.287 -0.255 0.000 0.794 124 K CB 2.138 34.595 32.500 -0.071 0.000 1.241 124 K HN 0.783 nan 8.250 nan 0.000 0.428 125 K N 0.948 121.290 120.400 -0.097 0.000 2.502 125 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 125 K C -1.490 175.188 176.600 0.131 0.000 0.938 125 K CA -0.992 55.299 56.287 0.006 0.000 0.819 125 K CB 2.147 34.713 32.500 0.110 0.000 1.333 125 K HN 0.179 nan 8.250 nan 0.000 0.434 126 V N 1.758 121.751 119.914 0.133 0.000 2.313 126 V HA 0.349 4.468 4.120 -0.000 0.000 0.278 126 V C -0.798 175.395 176.094 0.166 0.000 1.017 126 V CA -0.552 61.820 62.300 0.120 0.000 0.823 126 V CB 1.012 32.877 31.823 0.070 0.000 1.010 126 V HN 0.839 nan 8.190 nan 0.000 0.443 127 S N 4.099 119.932 115.700 0.221 0.000 2.519 127 S HA 0.491 4.961 4.470 -0.000 0.000 0.309 127 S C -0.051 174.663 174.600 0.189 0.000 1.100 127 S CA -0.401 57.932 58.200 0.221 0.000 1.059 127 S CB 0.999 64.354 63.200 0.258 0.000 1.008 127 S HN 0.827 nan 8.310 nan 0.000 0.478 128 Q N 3.242 123.122 119.800 0.133 0.000 2.451 128 Q HA -0.243 4.097 4.340 -0.000 0.000 0.305 128 Q C -0.017 176.026 176.000 0.072 0.000 1.345 128 Q CA 0.854 56.716 55.803 0.099 0.000 0.854 128 Q CB -2.062 26.738 28.738 0.104 0.000 1.162 128 Q HN 1.005 nan 8.270 nan 0.000 0.440 129 N N -1.244 117.492 118.700 0.060 0.000 2.693 129 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 129 N C -0.759 174.743 175.510 -0.012 0.000 1.119 129 N CA 1.289 54.355 53.050 0.027 0.000 0.717 129 N CB -0.309 38.191 38.487 0.021 0.000 1.071 129 N HN 0.384 nan 8.380 nan 0.000 0.555 130 R N 0.627 121.108 120.500 -0.031 0.000 2.534 130 R HA 0.316 4.656 4.340 -0.000 0.000 0.301 130 R C -0.632 175.483 176.300 -0.309 0.000 0.961 130 R CA -0.626 55.359 56.100 -0.192 0.000 0.871 130 R CB 1.546 31.696 30.300 -0.250 0.000 1.170 130 R HN 0.169 nan 8.270 nan 0.000 0.446 131 E N 3.342 123.353 120.200 -0.314 0.000 2.044 131 E HA 0.146 4.496 4.350 -0.000 0.000 0.282 131 E C -1.176 175.267 176.600 -0.261 0.000 1.031 131 E CA -0.342 55.944 56.400 -0.190 0.000 0.824 131 E CB 0.518 30.174 29.700 -0.074 0.000 1.076 131 E HN 0.405 nan 8.360 nan 0.000 0.395 132 Y N 3.927 124.266 120.300 0.065 0.000 2.387 132 Y HA 0.439 4.989 4.550 0.000 0.000 0.330 132 Y C -0.182 175.775 175.900 0.095 0.000 1.133 132 Y CA -0.933 57.193 58.100 0.044 0.000 1.152 132 Y CB 0.999 39.446 38.460 -0.022 0.000 1.215 132 Y HN 0.390 nan 8.280 nan 0.000 0.466 133 F N 0.521 120.485 119.950 0.023 0.000 2.601 133 F HA 0.821 5.348 4.527 0.000 0.000 0.309 133 F C -1.436 174.294 175.800 -0.117 0.000 1.089 133 F CA -1.513 56.398 58.000 -0.148 0.000 0.940 133 F CB 1.695 40.589 39.000 -0.176 0.000 1.273 133 F HN 0.459 nan 8.300 nan 0.000 0.450 134 K N 2.921 123.218 120.400 -0.172 0.000 2.466 134 K HA 0.877 5.197 4.320 -0.000 0.000 0.260 134 K C -1.913 174.738 176.600 0.085 0.000 1.011 134 K CA -1.006 55.209 56.287 -0.121 0.000 0.871 134 K CB 3.035 35.476 32.500 -0.098 0.000 1.404 134 K HN 0.827 nan 8.250 nan 0.000 0.450 135 I N 1.406 122.095 120.570 0.199 0.000 2.534 135 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 135 I C -0.735 175.615 176.117 0.388 0.000 1.077 135 I CA -0.852 60.688 61.300 0.400 0.000 1.051 135 I CB 2.410 40.704 38.000 0.490 0.000 1.234 135 I HN 0.840 nan 8.210 nan 0.000 0.425 136 T N 3.933 118.636 114.554 0.247 0.000 2.859 136 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 136 T C -0.520 174.006 174.700 -0.289 0.000 1.005 136 T CA -0.762 61.274 62.100 -0.106 0.000 1.025 136 T CB 2.179 70.797 68.868 -0.417 0.000 0.977 136 T HN 0.463 nan 8.240 nan 0.000 0.458 137 L N 3.720 124.608 121.223 -0.558 0.000 2.272 137 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 137 L C -1.180 175.573 176.870 -0.195 0.000 1.045 137 L CA -0.990 53.542 54.840 -0.513 0.000 0.842 137 L CB 0.143 41.653 42.059 -0.916 0.000 1.224 137 L HN 0.731 nan 8.230 nan 0.000 0.430 138 Y N 2.588 122.828 120.300 -0.101 0.000 2.316 138 Y HA 0.515 5.065 4.550 0.000 0.000 0.331 138 Y C 0.872 176.895 175.900 0.206 0.000 1.083 138 Y CA -0.981 57.098 58.100 -0.035 0.000 1.206 138 Y CB 1.799 39.968 38.460 -0.485 0.000 1.195 138 Y HN 0.508 nan 8.280 nan 0.000 0.497 139 G N 2.678 111.831 108.800 0.588 0.000 2.590 139 G HA2 0.417 4.377 3.960 -0.000 0.000 0.310 139 G HA3 0.417 4.377 3.960 -0.000 0.000 0.310 139 G C 0.293 175.506 174.900 0.522 0.000 1.347 139 G CA -0.781 44.630 45.100 0.519 0.000 0.963 139 G HN 0.601 nan 8.290 nan 0.000 0.494 140 R N 0.083 120.767 120.500 0.307 0.000 2.189 140 R HA 0.069 4.409 4.340 -0.000 0.000 0.223 140 R C 1.756 178.168 176.300 0.187 0.000 1.092 140 R CA 1.607 57.691 56.100 -0.028 0.000 0.989 140 R CB 0.004 30.191 30.300 -0.188 0.000 0.876 140 R HN 0.693 nan 8.270 nan 0.000 0.457 141 T N -4.104 110.576 114.554 0.211 0.000 2.807 141 T HA 0.324 4.673 4.350 -0.000 0.000 0.277 141 T C 0.549 175.207 174.700 -0.069 0.000 1.006 141 T CA -0.903 61.241 62.100 0.073 0.000 1.006 141 T CB 1.580 70.447 68.868 -0.002 0.000 1.274 141 T HN -0.074 nan 8.240 nan 0.000 0.569 142 K N 0.323 120.511 120.400 -0.353 0.000 2.361 142 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 142 K C 0.606 177.145 176.600 -0.102 0.000 1.039 142 K CA 0.297 56.386 56.287 -0.330 0.000 1.001 142 K CB 0.130 32.366 32.500 -0.439 0.000 0.795 142 K HN 0.644 nan 8.250 nan 0.000 0.495 143 E N 1.615 121.778 120.200 -0.062 0.000 2.318 143 E HA 0.299 4.649 4.350 -0.000 0.000 0.265 143 E C 0.029 176.648 176.600 0.032 0.000 1.069 143 E CA -0.271 56.120 56.400 -0.016 0.000 0.893 143 E CB 1.351 31.039 29.700 -0.021 0.000 1.076 143 E HN -0.031 nan 8.360 nan 0.000 0.414 144 L N -0.126 121.123 121.223 0.043 0.000 2.171 144 L HA 0.405 4.745 4.340 -0.000 0.000 0.253 144 L C 0.665 177.541 176.870 0.010 0.000 1.054 144 L CA -1.167 53.697 54.840 0.041 0.000 0.927 144 L CB 1.378 43.477 42.059 0.067 0.000 1.513 144 L HN 0.659 nan 8.230 nan 0.000 0.471 145 T N -3.150 111.410 114.554 0.010 0.000 2.813 145 T HA 0.104 4.454 4.350 -0.000 0.000 0.297 145 T C 0.989 175.679 174.700 -0.016 0.000 1.036 145 T CA -0.258 61.839 62.100 -0.005 0.000 1.044 145 T CB 1.016 69.884 68.868 -0.000 0.000 0.993 145 T HN 0.492 nan 8.240 nan 0.000 0.535 146 S N 0.123 115.809 115.700 -0.022 0.000 2.382 146 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 146 S C 1.900 176.498 174.600 -0.003 0.000 1.027 146 S CA 1.117 59.301 58.200 -0.026 0.000 0.991 146 S CB -0.485 62.700 63.200 -0.025 0.000 0.823 146 S HN 0.843 nan 8.310 nan 0.000 0.469 147 E N 0.835 121.033 120.200 -0.002 0.000 2.085 147 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 147 E C 1.979 178.584 176.600 0.008 0.000 0.994 147 E CA 0.998 57.401 56.400 0.003 0.000 0.801 147 E CB -0.140 29.557 29.700 -0.006 0.000 0.743 147 E HN 0.444 nan 8.360 nan 0.000 0.453 148 L N 0.318 121.532 121.223 -0.015 0.000 2.072 148 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 148 L C 2.985 179.914 176.870 0.098 0.000 1.079 148 L CA 1.622 56.447 54.840 -0.025 0.000 0.752 148 L CB -0.570 41.424 42.059 -0.107 0.000 0.906 148 L HN 0.074 nan 8.230 nan 0.000 0.436 149 K N 0.242 120.708 120.400 0.110 0.000 2.009 149 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 149 K C 1.963 178.743 176.600 0.300 0.000 1.049 149 K CA 2.042 58.468 56.287 0.231 0.000 0.929 149 K CB -0.937 31.569 32.500 0.009 0.000 0.714 149 K HN 0.270 nan 8.250 nan 0.000 0.440 150 E N 0.708 121.002 120.200 0.157 0.000 2.204 150 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 150 E C 2.012 178.706 176.600 0.157 0.000 0.989 150 E CA 0.974 57.459 56.400 0.143 0.000 0.824 150 E CB -0.080 29.664 29.700 0.073 0.000 0.756 150 E HN 0.579 nan 8.360 nan 0.000 0.477 151 N N -0.424 118.368 118.700 0.153 0.000 2.120 151 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 151 N C 1.542 177.197 175.510 0.241 0.000 1.024 151 N CA 0.962 54.102 53.050 0.150 0.000 0.852 151 N CB -0.440 38.101 38.487 0.091 0.000 1.003 151 N HN 0.259 nan 8.380 nan 0.000 0.424 152 F N 1.394 121.433 119.950 0.149 0.000 2.134 152 F HA -0.050 4.477 4.527 0.000 0.000 0.299 152 F C 2.058 177.990 175.800 0.219 0.000 1.097 152 F CA 1.017 59.137 58.000 0.200 0.000 1.264 152 F CB -0.064 39.054 39.000 0.197 0.000 1.001 152 F HN -0.062 nan 8.300 nan 0.000 0.479 153 I N 0.152 120.808 120.570 0.144 0.000 2.286 153 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 153 I C 2.499 178.614 176.117 -0.003 0.000 1.115 153 I CA 1.201 62.513 61.300 0.018 0.000 1.392 153 I CB -0.503 37.599 38.000 0.171 0.000 1.065 153 I HN 0.080 nan 8.210 nan 0.000 0.418 154 R N -0.131 120.412 120.500 0.072 0.000 2.092 154 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 154 R C 2.311 178.664 176.300 0.089 0.000 1.119 154 R CA 1.524 57.668 56.100 0.072 0.000 0.970 154 R CB -0.336 30.020 30.300 0.094 0.000 0.864 154 R HN 0.254 nan 8.270 nan 0.000 0.440 155 F N 1.275 121.196 119.950 -0.048 0.000 2.098 155 F HA -0.120 4.407 4.527 -0.000 0.000 0.294 155 F C 2.253 178.004 175.800 -0.082 0.000 1.107 155 F CA 1.366 59.338 58.000 -0.047 0.000 1.234 155 F CB -0.495 38.502 39.000 -0.005 0.000 1.002 155 F HN -0.155 nan 8.300 nan 0.000 0.472 156 S N 0.645 116.185 115.700 -0.266 0.000 2.368 156 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 156 S C 1.977 176.445 174.600 -0.221 0.000 1.044 156 S CA 1.889 59.884 58.200 -0.342 0.000 1.062 156 S CB -0.479 62.452 63.200 -0.448 0.000 0.931 156 S HN 0.379 nan 8.310 nan 0.000 0.440 157 K N 1.182 121.493 120.400 -0.148 0.000 2.147 157 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 157 K C 2.530 179.073 176.600 -0.095 0.000 1.049 157 K CA 1.461 57.697 56.287 -0.085 0.000 0.936 157 K CB -0.277 32.198 32.500 -0.041 0.000 0.722 157 K HN 0.519 nan 8.250 nan 0.000 0.446 158 S N 0.800 116.424 115.700 -0.127 0.000 2.447 158 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 158 S C 1.665 176.151 174.600 -0.191 0.000 1.006 158 S CA 0.681 58.804 58.200 -0.127 0.000 0.957 158 S CB -0.241 62.909 63.200 -0.083 0.000 0.773 158 S HN 0.216 nan 8.310 nan 0.000 0.507 159 L N 0.889 121.954 121.223 -0.264 0.000 2.592 159 L HA 0.348 4.688 4.340 -0.000 0.000 0.227 159 L C 1.636 178.455 176.870 -0.086 0.000 1.127 159 L CA 0.338 55.039 54.840 -0.231 0.000 0.884 159 L CB -0.534 41.363 42.059 -0.271 0.000 1.065 159 L HN 0.611 nan 8.230 nan 0.000 0.457 160 G N 0.639 109.402 108.800 -0.062 0.000 2.134 160 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 160 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 160 G C -0.046 174.860 174.900 0.009 0.000 0.993 160 G CA -0.463 44.625 45.100 -0.021 0.000 0.669 160 G HN 0.195 nan 8.290 nan 0.000 0.519 161 L N 2.117 123.338 121.223 -0.002 0.000 2.275 161 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 161 L C -1.229 175.643 176.870 0.004 0.000 1.046 161 L CA -2.150 52.682 54.840 -0.014 0.000 0.805 161 L CB 1.377 43.409 42.059 -0.045 0.000 1.193 161 L HN 0.004 nan 8.230 nan 0.000 0.426 162 P HA 0.132 nan 4.420 nan 0.000 0.279 162 P C 0.012 177.348 177.300 0.060 0.000 1.282 162 P CA -0.435 62.700 63.100 0.059 0.000 0.788 162 P CB 1.005 32.757 31.700 0.087 0.000 1.139 163 E N 0.499 120.724 120.200 0.043 0.000 2.106 163 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 163 E C 1.481 178.095 176.600 0.023 0.000 0.984 163 E CA 1.151 57.576 56.400 0.040 0.000 0.806 163 E CB -0.415 29.314 29.700 0.049 0.000 0.750 163 E HN 0.543 nan 8.360 nan 0.000 0.458 164 N N 0.836 119.532 118.700 -0.007 0.000 2.519 164 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 164 N C 1.011 176.392 175.510 -0.214 0.000 1.062 164 N CA 0.956 53.948 53.050 -0.096 0.000 0.910 164 N CB -0.415 37.994 38.487 -0.130 0.000 0.958 164 N HN 0.306 nan 8.380 nan 0.000 0.445 165 H N -0.164 118.881 119.070 -0.041 0.000 2.505 165 H HA 0.382 4.938 4.556 -0.000 0.000 0.289 165 H C -0.124 175.148 175.328 -0.093 0.000 1.052 165 H CA -0.149 55.856 56.048 -0.072 0.000 1.156 165 H CB 0.676 30.383 29.762 -0.092 0.000 1.507 165 H HN 0.196 nan 8.280 nan 0.000 0.548 166 I N 1.342 121.907 120.570 -0.009 0.000 2.439 166 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 166 I C -0.507 175.542 176.117 -0.113 0.000 1.021 166 I CA -0.589 60.664 61.300 -0.078 0.000 1.091 166 I CB 2.395 40.343 38.000 -0.088 0.000 1.242 166 I HN -0.270 nan 8.210 nan 0.000 0.439 167 V N 6.279 126.076 119.914 -0.195 0.000 2.823 167 V HA 0.481 4.601 4.120 -0.000 0.000 0.312 167 V C -0.950 174.907 176.094 -0.395 0.000 1.072 167 V CA -0.612 61.592 62.300 -0.160 0.000 0.937 167 V CB 2.475 34.274 31.823 -0.040 0.000 1.013 167 V HN 0.400 nan 8.190 nan 0.000 0.430 168 F N 3.648 123.660 119.950 0.102 0.000 2.443 168 F HA 0.468 4.995 4.527 -0.000 0.000 0.369 168 F C -2.187 173.648 175.800 0.058 0.000 1.090 168 F CA -2.143 55.903 58.000 0.076 0.000 1.129 168 F CB 1.240 40.282 39.000 0.070 0.000 1.367 168 F HN 0.296 nan 8.300 nan 0.000 0.465 169 P HA -0.029 nan 4.420 nan 0.000 0.262 169 P C -0.327 177.052 177.300 0.132 0.000 1.182 169 P CA -0.096 63.088 63.100 0.140 0.000 0.761 169 P CB 0.585 32.365 31.700 0.132 0.000 0.795 170 V N 2.866 122.847 119.914 0.111 0.000 2.555 170 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 170 V C -2.365 173.770 176.094 0.068 0.000 1.044 170 V CA -2.130 60.220 62.300 0.083 0.000 1.026 170 V CB 0.046 31.911 31.823 0.069 0.000 0.981 170 V HN 0.383 nan 8.190 nan 0.000 0.480 171 P HA 0.349 nan 4.420 nan 0.000 0.266 171 P C -0.276 177.032 177.300 0.013 0.000 1.195 171 P CA 0.297 63.399 63.100 0.003 0.000 0.768 171 P CB 0.336 32.011 31.700 -0.041 0.000 0.838 172 I N -1.552 119.024 120.570 0.011 0.000 3.191 172 I HA 0.513 4.683 4.170 -0.000 0.000 0.313 172 I C -0.258 175.842 176.117 -0.029 0.000 1.193 172 I CA -0.791 60.510 61.300 0.002 0.000 0.968 172 I CB 2.477 40.500 38.000 0.038 0.000 1.262 172 I HN -0.008 nan 8.210 nan 0.000 0.456 173 D N 0.634 120.996 120.400 -0.064 0.000 2.417 173 D HA 0.095 4.735 4.640 -0.000 0.000 0.207 173 D C -0.040 176.193 176.300 -0.111 0.000 1.075 173 D CA 0.547 54.505 54.000 -0.070 0.000 0.851 173 D CB 0.532 41.291 40.800 -0.068 0.000 0.976 173 D HN 0.553 nan 8.370 nan 0.000 0.505 174 Q N -0.443 119.222 119.800 -0.226 0.000 2.286 174 Q HA 0.238 4.578 4.340 -0.000 0.000 0.257 174 Q C 0.752 176.613 176.000 -0.232 0.000 0.941 174 Q CA -0.104 55.466 55.803 -0.389 0.000 0.912 174 Q CB 1.422 29.545 28.738 -1.025 0.000 1.192 174 Q HN 0.123 nan 8.270 nan 0.000 0.410 175 c N 0.393 118.915 118.600 -0.131 0.000 5.878 175 c HA -0.265 4.305 4.570 -0.000 0.000 0.325 175 c C 1.460 175.580 174.090 0.050 0.000 2.413 175 c CA 0.971 57.288 56.329 -0.021 0.000 2.175 175 c CB -2.298 40.192 42.510 -0.034 0.000 3.211 175 c HN 0.987 nan 8.230 nan 0.000 0.277 176 I N -1.254 119.358 120.570 0.070 0.000 3.883 176 I HA 0.358 4.528 4.170 -0.000 0.000 0.326 176 I C 0.043 176.263 176.117 0.171 0.000 1.283 176 I CA 0.458 61.840 61.300 0.136 0.000 1.161 176 I CB -0.159 37.974 38.000 0.221 0.000 1.012 176 I HN 0.266 nan 8.210 nan 0.000 0.421 177 D N 0.000 120.469 120.400 0.115 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.065 54.000 0.108 0.000 0.868 177 D CB 0.000 40.845 40.800 0.076 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683