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 3gc6_1_B DATA FIRST_RESID 39 DATA SEQUENCE LNRWHGAGST ADFQKIIQER cDTYTQTIRP GSRSRNcQAI RQAFMSAFIS DATA SEQUENCE KDPcKATKED YNSLINLAPP TVPcGQQVFW SKTKELAHEY AKRRRLMTLE DATA SEQUENCE DTLLGYLADG LRWcGEPGSS DLNIWScPDW RKDcRTNYLS VFWEVLSERF DATA SEQUENCE AESAcNTVRV VLNGSLENAF DSMSIFGRVQ APNLRPQVEL EAWLVHDTGK DATA SEQUENCE PPSDScSGSS IRKLKSILDG RNVKFRcMDN LSRDQFL 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 39 L HA 0.000 nan 4.340 nan 0.000 0.249 39 L C 0.000 176.814 176.870 -0.094 0.000 1.165 39 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 39 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 40 N N 0.779 119.341 118.700 -0.230 0.000 2.314 40 N HA 0.028 4.742 4.740 -0.044 0.000 0.200 40 N C 1.698 177.102 175.510 -0.177 0.000 1.135 40 N CA 0.401 53.406 53.050 -0.076 0.000 0.835 40 N CB 0.170 38.602 38.487 -0.092 0.000 0.989 40 N HN 0.388 nan 8.380 nan 0.000 0.478 41 R N -1.150 119.139 120.500 -0.352 0.000 2.237 41 R HA -0.025 4.288 4.340 -0.044 0.000 0.219 41 R C -0.151 175.833 176.300 -0.527 0.000 1.080 41 R CA 0.290 56.087 56.100 -0.505 0.000 0.995 41 R CB -0.205 29.690 30.300 -0.674 0.000 0.875 41 R HN 0.144 nan 8.270 nan 0.000 0.462 42 W N -0.012 121.225 121.300 -0.105 0.000 2.213 42 W HA 0.253 4.887 4.660 -0.043 0.000 0.356 42 W C 0.793 177.192 176.519 -0.200 0.000 1.273 42 W CA -0.973 56.327 57.345 -0.075 0.000 1.391 42 W CB 0.518 29.994 29.460 0.027 0.000 1.187 42 W HN 0.009 nan 8.180 nan 0.000 0.649 43 H N 0.038 119.283 119.070 0.293 0.000 2.551 43 H HA 0.251 4.780 4.556 -0.044 0.000 0.271 43 H C 0.930 176.319 175.328 0.102 0.000 0.984 43 H CA 0.066 56.198 56.048 0.140 0.000 1.164 43 H CB 0.058 29.867 29.762 0.080 0.000 1.437 43 H HN 0.360 nan 8.280 nan 0.000 0.550 44 G N -0.099 108.822 108.800 0.201 0.000 2.461 44 G HA2 0.565 4.498 3.960 -0.044 0.000 0.329 44 G HA3 0.565 4.498 3.960 -0.044 0.000 0.329 44 G C -0.299 174.666 174.900 0.107 0.000 1.170 44 G CA -0.341 44.829 45.100 0.117 0.000 0.935 44 G HN 0.384 nan 8.290 nan 0.000 0.492 45 A N -0.394 122.470 122.820 0.074 0.000 2.520 45 A HA 0.566 4.859 4.320 -0.044 0.000 0.235 45 A C 1.199 178.824 177.584 0.069 0.000 1.065 45 A CA 0.546 52.623 52.037 0.067 0.000 0.764 45 A CB -0.145 18.884 19.000 0.047 0.000 1.002 45 A HN 1.385 nan 8.150 nan 0.000 0.502 46 G N 0.603 109.450 108.800 0.079 0.000 2.653 46 G HA2 0.422 4.356 3.960 -0.044 0.000 0.265 46 G HA3 0.422 4.356 3.960 -0.044 0.000 0.265 46 G C 0.326 175.255 174.900 0.048 0.000 1.237 46 G CA 0.006 45.157 45.100 0.086 0.000 0.946 46 G HN 0.895 nan 8.290 nan 0.000 0.522 47 S N -0.745 114.985 115.700 0.050 0.000 2.568 47 S HA 0.177 4.620 4.470 -0.044 0.000 0.282 47 S C 0.738 175.376 174.600 0.064 0.000 1.338 47 S CA -0.145 58.078 58.200 0.039 0.000 1.045 47 S CB 0.611 63.836 63.200 0.042 0.000 0.873 47 S HN 0.626 nan 8.310 nan 0.000 0.516 48 T N 3.279 117.900 114.554 0.112 0.000 2.792 48 T HA 0.135 4.458 4.350 -0.044 0.000 0.286 48 T C 1.525 176.307 174.700 0.137 0.000 0.970 48 T CA 0.163 62.347 62.100 0.139 0.000 1.187 48 T CB 0.450 69.454 68.868 0.225 0.000 0.915 48 T HN 0.722 nan 8.240 nan 0.000 0.529 49 A N 3.461 126.325 122.820 0.073 0.000 1.902 49 A HA -0.066 4.228 4.320 -0.044 0.000 0.217 49 A C 1.727 179.359 177.584 0.079 0.000 1.181 49 A CA 1.011 53.082 52.037 0.056 0.000 0.623 49 A CB -0.112 18.890 19.000 0.004 0.000 0.818 49 A HN 0.683 nan 8.150 nan 0.000 0.443 50 D N -1.266 119.174 120.400 0.067 0.000 2.538 50 D HA 0.169 4.783 4.640 -0.044 0.000 0.234 50 D C 0.812 177.142 176.300 0.049 0.000 1.191 50 D CA -0.309 53.717 54.000 0.043 0.000 0.828 50 D CB -0.332 40.471 40.800 0.004 0.000 0.981 50 D HN 0.397 nan 8.370 nan 0.000 0.490 51 F N 1.516 121.441 119.950 -0.042 0.000 2.063 51 F HA -0.303 4.197 4.527 -0.045 0.000 0.298 51 F C 2.090 177.809 175.800 -0.136 0.000 1.109 51 F CA 1.872 59.817 58.000 -0.091 0.000 1.212 51 F CB 0.150 39.114 39.000 -0.060 0.000 0.973 51 F HN 0.018 nan 8.300 nan 0.000 0.480 52 Q N 0.031 119.814 119.800 -0.028 0.000 2.050 52 Q HA -0.270 4.044 4.340 -0.044 0.000 0.202 52 Q C 2.383 178.267 176.000 -0.192 0.000 0.980 52 Q CA 2.007 57.727 55.803 -0.138 0.000 0.840 52 Q CB -0.388 28.350 28.738 -0.000 0.000 0.898 52 Q HN 0.460 nan 8.270 nan 0.000 0.424 53 K N 0.823 121.154 120.400 -0.115 0.000 2.057 53 K HA -0.163 4.130 4.320 -0.044 0.000 0.207 53 K C 1.973 178.488 176.600 -0.142 0.000 1.049 53 K CA 1.132 57.360 56.287 -0.099 0.000 0.931 53 K CB -0.083 32.383 32.500 -0.056 0.000 0.714 53 K HN 0.145 nan 8.250 nan 0.000 0.440 54 I N 1.642 122.098 120.570 -0.191 0.000 2.179 54 I HA -0.277 3.867 4.170 -0.044 0.000 0.242 54 I C 2.332 178.280 176.117 -0.281 0.000 1.088 54 I CA 1.255 62.429 61.300 -0.209 0.000 1.357 54 I CB -0.371 37.506 38.000 -0.205 0.000 1.051 54 I HN 0.292 nan 8.210 nan 0.000 0.409 55 I N -1.363 118.919 120.570 -0.480 0.000 2.546 55 I HA -0.229 3.915 4.170 -0.044 0.000 0.255 55 I C 2.434 178.413 176.117 -0.230 0.000 1.163 55 I CA 1.334 62.358 61.300 -0.459 0.000 1.457 55 I CB -0.521 36.995 38.000 -0.807 0.000 1.092 55 I HN 0.283 nan 8.210 nan 0.000 0.434 56 Q N 1.379 121.067 119.800 -0.188 0.000 2.137 56 Q HA -0.162 4.152 4.340 -0.044 0.000 0.198 56 Q C 2.126 178.101 176.000 -0.041 0.000 0.960 56 Q CA 1.376 57.126 55.803 -0.088 0.000 0.847 56 Q CB 0.070 28.764 28.738 -0.073 0.000 0.915 56 Q HN 0.616 nan 8.270 nan 0.000 0.448 57 E N 0.043 120.212 120.200 -0.051 0.000 2.051 57 E HA -0.194 4.129 4.350 -0.044 0.000 0.192 57 E C 2.104 178.729 176.600 0.042 0.000 0.991 57 E CA 0.951 57.345 56.400 -0.010 0.000 0.799 57 E CB 0.035 29.720 29.700 -0.025 0.000 0.748 57 E HN 0.261 nan 8.360 nan 0.000 0.449 58 R N 0.103 120.624 120.500 0.035 0.000 2.096 58 R HA -0.120 4.193 4.340 -0.044 0.000 0.235 58 R C 2.584 179.051 176.300 0.279 0.000 1.127 58 R CA 1.096 57.307 56.100 0.185 0.000 0.968 58 R CB -0.597 29.728 30.300 0.042 0.000 0.861 58 R HN 0.273 nan 8.270 nan 0.000 0.440 59 c N 1.266 119.946 118.600 0.134 0.000 2.432 59 c HA -0.124 4.420 4.570 -0.044 0.000 0.277 59 c C 1.978 176.147 174.090 0.133 0.000 1.249 59 c CA 1.066 57.471 56.329 0.127 0.000 1.725 59 c CB -0.750 41.791 42.510 0.051 0.000 2.028 59 c HN 0.456 nan 8.230 nan 0.000 0.477 60 D N 0.078 120.530 120.400 0.087 0.000 2.104 60 D HA -0.113 4.500 4.640 -0.044 0.000 0.194 60 D C 2.321 178.665 176.300 0.074 0.000 0.994 60 D CA 2.057 56.097 54.000 0.066 0.000 0.830 60 D CB -0.781 40.042 40.800 0.039 0.000 0.959 60 D HN 0.506 nan 8.370 nan 0.000 0.452 61 T N -0.145 114.471 114.554 0.104 0.000 2.746 61 T HA -0.187 4.136 4.350 -0.044 0.000 0.267 61 T C 1.819 176.529 174.700 0.018 0.000 1.039 61 T CA 0.926 63.075 62.100 0.081 0.000 1.142 61 T CB -0.462 68.502 68.868 0.161 0.000 0.866 61 T HN 0.219 nan 8.240 nan 0.000 0.444 62 Y N 2.108 122.361 120.300 -0.079 0.000 2.163 62 Y HA -0.194 4.329 4.550 -0.044 0.000 0.288 62 Y C 2.826 178.655 175.900 -0.117 0.000 1.136 62 Y CA 1.865 59.830 58.100 -0.225 0.000 1.147 62 Y CB -0.420 37.910 38.460 -0.217 0.000 0.987 62 Y HN 0.310 nan 8.280 nan 0.000 0.509 63 T N -2.470 112.174 114.554 0.150 0.000 3.023 63 T HA -0.055 4.268 4.350 -0.044 0.000 0.266 63 T C 1.417 176.116 174.700 -0.003 0.000 1.093 63 T CA 1.371 63.529 62.100 0.098 0.000 1.129 63 T CB -0.080 68.858 68.868 0.116 0.000 0.899 63 T HN 0.467 nan 8.240 nan 0.000 0.491 64 Q N -0.189 119.599 119.800 -0.020 0.000 2.462 64 Q HA 0.179 4.492 4.340 -0.044 0.000 0.224 64 Q C 2.343 178.306 176.000 -0.062 0.000 0.911 64 Q CA 0.950 56.735 55.803 -0.030 0.000 0.925 64 Q CB 0.246 28.978 28.738 -0.009 0.000 1.063 64 Q HN 0.460 nan 8.270 nan 0.000 0.572 65 T N 0.069 114.574 114.554 -0.082 0.000 3.004 65 T HA 0.161 4.484 4.350 -0.044 0.000 0.243 65 T C 1.757 176.365 174.700 -0.153 0.000 1.020 65 T CA 0.255 62.300 62.100 -0.092 0.000 1.145 65 T CB 0.085 68.917 68.868 -0.060 0.000 0.876 65 T HN 0.061 nan 8.240 nan 0.000 0.449 66 I N 0.204 120.622 120.570 -0.254 0.000 2.270 66 I HA 0.177 4.320 4.170 -0.044 0.000 0.239 66 I C 0.957 176.828 176.117 -0.410 0.000 1.080 66 I CA 0.649 61.734 61.300 -0.358 0.000 1.383 66 I CB 0.139 37.806 38.000 -0.555 0.000 1.097 66 I HN -0.044 nan 8.210 nan 0.000 0.420 67 R N 1.518 121.667 120.500 -0.585 0.000 2.681 67 R HA 0.320 4.633 4.340 -0.044 0.000 0.277 67 R C -2.579 173.567 176.300 -0.257 0.000 1.563 67 R CA -1.571 54.255 56.100 -0.458 0.000 1.673 67 R CB 0.063 29.962 30.300 -0.669 0.000 1.258 67 R HN 0.104 nan 8.270 nan 0.000 0.650 68 P HA 0.029 nan 4.420 nan 0.000 0.265 68 P C 0.492 177.770 177.300 -0.037 0.000 1.193 68 P CA 0.308 63.365 63.100 -0.073 0.000 0.765 68 P CB 0.978 32.642 31.700 -0.060 0.000 0.823 69 G N 0.962 109.763 108.800 0.000 0.000 2.532 69 G HA2 0.318 4.251 3.960 -0.044 0.000 0.291 69 G HA3 0.318 4.251 3.960 -0.044 0.000 0.291 69 G C 1.092 175.999 174.900 0.011 0.000 1.349 69 G CA -0.100 45.011 45.100 0.018 0.000 1.038 69 G HN 0.470 nan 8.290 nan 0.000 0.518 70 S N -1.402 114.307 115.700 0.016 0.000 2.436 70 S HA 0.136 4.579 4.470 -0.044 0.000 0.228 70 S C 1.056 175.663 174.600 0.012 0.000 1.014 70 S CA 0.373 58.580 58.200 0.011 0.000 0.950 70 S CB 0.015 63.223 63.200 0.012 0.000 0.784 70 S HN 0.498 nan 8.310 nan 0.000 0.504 71 R N 1.164 121.674 120.500 0.017 0.000 2.837 71 R HA 0.546 4.859 4.340 -0.044 0.000 0.271 71 R C -0.664 175.648 176.300 0.021 0.000 0.993 71 R CA -0.353 55.757 56.100 0.016 0.000 0.931 71 R CB 1.780 32.090 30.300 0.017 0.000 1.206 71 R HN 0.352 nan 8.270 nan 0.000 0.474 72 S N 1.029 116.740 115.700 0.018 0.000 2.576 72 S HA 0.344 4.787 4.470 -0.044 0.000 0.276 72 S C -0.048 174.567 174.600 0.026 0.000 1.339 72 S CA -0.600 57.612 58.200 0.022 0.000 1.039 72 S CB 1.009 64.219 63.200 0.016 0.000 0.902 72 S HN 0.464 nan 8.310 nan 0.000 0.516 73 R N 1.592 122.112 120.500 0.033 0.000 2.599 73 R HA 0.369 4.682 4.340 -0.044 0.000 0.295 73 R C -0.595 175.724 176.300 0.032 0.000 0.963 73 R CA -0.636 55.485 56.100 0.035 0.000 0.883 73 R CB 1.300 31.628 30.300 0.046 0.000 1.171 73 R HN 0.758 nan 8.270 nan 0.000 0.450 74 N N 2.208 120.924 118.700 0.026 0.000 2.408 74 N HA 0.018 4.731 4.740 -0.044 0.000 0.257 74 N C 0.384 175.908 175.510 0.025 0.000 1.064 74 N CA -0.150 52.913 53.050 0.022 0.000 0.952 74 N CB 1.016 39.514 38.487 0.017 0.000 1.093 74 N HN 0.589 nan 8.380 nan 0.000 0.490 75 c N 2.557 121.172 118.600 0.025 0.000 2.450 75 c HA -0.053 4.491 4.570 -0.044 0.000 0.279 75 c C 2.642 176.741 174.090 0.014 0.000 1.335 75 c CA 0.387 56.730 56.329 0.024 0.000 1.749 75 c CB -0.794 41.732 42.510 0.026 0.000 1.963 75 c HN 0.789 nan 8.230 nan 0.000 0.501 76 Q N 1.158 120.963 119.800 0.009 0.000 2.096 76 Q HA -0.196 4.117 4.340 -0.044 0.000 0.204 76 Q C 2.259 178.266 176.000 0.012 0.000 0.982 76 Q CA 2.056 57.861 55.803 0.004 0.000 0.850 76 Q CB -0.222 28.517 28.738 0.003 0.000 0.901 76 Q HN 0.649 nan 8.270 nan 0.000 0.422 77 A N 0.526 123.356 122.820 0.016 0.000 1.930 77 A HA -0.126 4.167 4.320 -0.044 0.000 0.217 77 A C 1.981 179.585 177.584 0.033 0.000 1.175 77 A CA 1.137 53.187 52.037 0.021 0.000 0.627 77 A CB -0.556 18.456 19.000 0.018 0.000 0.815 77 A HN 0.483 nan 8.150 nan 0.000 0.443 78 I N -0.817 119.775 120.570 0.037 0.000 2.179 78 I HA -0.250 3.893 4.170 -0.044 0.000 0.242 78 I C 2.750 178.922 176.117 0.093 0.000 1.088 78 I CA 1.463 62.797 61.300 0.055 0.000 1.357 78 I CB -0.304 37.724 38.000 0.047 0.000 1.051 78 I HN 0.339 nan 8.210 nan 0.000 0.409 79 R N 1.220 121.755 120.500 0.059 0.000 2.083 79 R HA -0.221 4.092 4.340 -0.044 0.000 0.237 79 R C 2.115 178.464 176.300 0.082 0.000 1.137 79 R CA 1.900 58.030 56.100 0.049 0.000 0.951 79 R CB -0.432 29.851 30.300 -0.028 0.000 0.851 79 R HN 0.469 nan 8.270 nan 0.000 0.434 80 Q N -0.368 119.461 119.800 0.048 0.000 2.096 80 Q HA -0.113 4.200 4.340 -0.044 0.000 0.204 80 Q C 2.134 178.166 176.000 0.054 0.000 0.982 80 Q CA 1.975 57.799 55.803 0.034 0.000 0.850 80 Q CB -0.157 28.590 28.738 0.015 0.000 0.901 80 Q HN 0.470 nan 8.270 nan 0.000 0.422 81 A N 0.171 123.035 122.820 0.074 0.000 1.930 81 A HA -0.158 4.136 4.320 -0.044 0.000 0.217 81 A C 1.832 179.503 177.584 0.145 0.000 1.175 81 A CA 0.815 52.897 52.037 0.075 0.000 0.627 81 A CB -0.777 18.256 19.000 0.055 0.000 0.815 81 A HN 0.436 nan 8.150 nan 0.000 0.443 82 F N -0.017 119.969 119.950 0.059 0.000 2.069 82 F HA -0.261 4.239 4.527 -0.044 0.000 0.298 82 F C 2.523 178.415 175.800 0.153 0.000 1.113 82 F CA 1.535 59.612 58.000 0.129 0.000 1.214 82 F CB -0.043 38.988 39.000 0.052 0.000 0.978 82 F HN 0.120 nan 8.300 nan 0.000 0.474 83 M N -0.392 119.381 119.600 0.289 0.000 2.080 83 M HA -0.216 4.237 4.480 -0.044 0.000 0.260 83 M C 2.264 178.368 176.300 -0.326 0.000 1.068 83 M CA 1.487 56.714 55.300 -0.122 0.000 1.109 83 M CB -1.666 30.870 32.600 -0.107 0.000 1.342 83 M HN 0.021 nan 8.290 nan 0.000 0.405 84 S N 0.913 116.540 115.700 -0.121 0.000 2.419 84 S HA -0.026 4.417 4.470 -0.044 0.000 0.233 84 S C 2.083 176.595 174.600 -0.146 0.000 1.016 84 S CA 1.053 59.171 58.200 -0.137 0.000 0.974 84 S CB -0.406 62.759 63.200 -0.059 0.000 0.786 84 S HN 0.574 nan 8.310 nan 0.000 0.492 85 A N 1.086 123.862 122.820 -0.073 0.000 1.933 85 A HA -0.035 4.258 4.320 -0.044 0.000 0.218 85 A C 1.803 179.243 177.584 -0.239 0.000 1.175 85 A CA 1.652 53.619 52.037 -0.117 0.000 0.628 85 A CB -0.521 18.399 19.000 -0.133 0.000 0.814 85 A HN 0.735 nan 8.150 nan 0.000 0.444 86 F N -3.216 116.481 119.950 -0.422 0.000 2.819 86 F HA 0.486 4.986 4.527 -0.044 0.000 0.325 86 F C 0.183 175.724 175.800 -0.432 0.000 1.041 86 F CA -1.154 56.333 58.000 -0.856 0.000 1.184 86 F CB 0.174 38.600 39.000 -0.956 0.000 1.019 86 F HN -0.171 nan 8.300 nan 0.000 0.590 87 I N 2.422 122.444 120.570 -0.913 0.000 2.710 87 I HA -0.026 4.117 4.170 -0.044 0.000 0.286 87 I C 1.577 177.550 176.117 -0.241 0.000 1.181 87 I CA 0.890 61.841 61.300 -0.581 0.000 1.430 87 I CB 0.509 38.178 38.000 -0.552 0.000 1.367 87 I HN 0.602 nan 8.210 nan 0.000 0.577 88 S N 3.186 118.821 115.700 -0.109 0.000 3.382 88 S HA -0.166 4.277 4.470 -0.044 0.000 0.293 88 S C 0.227 174.834 174.600 0.011 0.000 1.262 88 S CA 1.121 59.303 58.200 -0.030 0.000 0.969 88 S CB -0.762 62.412 63.200 -0.044 0.000 1.136 88 S HN 0.727 nan 8.310 nan 0.000 0.635 89 K N 0.970 121.388 120.400 0.030 0.000 2.221 89 K HA 0.361 4.654 4.320 -0.044 0.000 0.243 89 K C -0.557 176.160 176.600 0.196 0.000 0.968 89 K CA -0.965 55.388 56.287 0.110 0.000 0.846 89 K CB 0.613 33.191 32.500 0.131 0.000 1.141 89 K HN 0.140 nan 8.250 nan 0.000 0.434 90 D N 3.390 123.912 120.400 0.203 0.000 2.451 90 D HA -0.019 4.595 4.640 -0.044 0.000 0.254 90 D C -1.463 174.993 176.300 0.260 0.000 1.204 90 D CA -1.420 52.711 54.000 0.218 0.000 0.896 90 D CB 0.868 41.769 40.800 0.168 0.000 1.136 90 D HN 0.202 nan 8.370 nan 0.000 0.499 91 P HA 0.008 nan 4.420 nan 0.000 0.242 91 P C 0.676 177.912 177.300 -0.108 0.000 1.197 91 P CA 0.131 63.318 63.100 0.145 0.000 0.765 91 P CB 0.182 31.854 31.700 -0.047 0.000 0.936 92 c N -0.370 118.179 118.600 -0.086 0.000 3.000 92 c HA 0.299 4.842 4.570 -0.044 0.000 0.286 92 c C 1.490 175.541 174.090 -0.065 0.000 1.343 92 c CA -0.007 56.248 56.329 -0.124 0.000 1.742 92 c CB -0.934 41.536 42.510 -0.068 0.000 2.200 92 c HN 0.189 nan 8.230 nan 0.000 0.621 93 K N 0.961 121.329 120.400 -0.053 0.000 2.537 93 K HA 0.298 4.591 4.320 -0.044 0.000 0.206 93 K C 0.499 177.011 176.600 -0.146 0.000 1.041 93 K CA -0.111 56.150 56.287 -0.044 0.000 1.090 93 K CB 0.735 33.258 32.500 0.038 0.000 0.833 93 K HN 0.324 nan 8.250 nan 0.000 0.493 94 A N 1.934 124.501 122.820 -0.422 0.000 2.540 94 A HA 0.131 4.425 4.320 -0.044 0.000 0.239 94 A C 0.579 177.992 177.584 -0.284 0.000 1.061 94 A CA 0.401 51.977 52.037 -0.768 0.000 0.758 94 A CB -0.064 18.160 19.000 -1.293 0.000 0.991 94 A HN 0.308 nan 8.150 nan 0.000 0.502 95 T N -0.209 114.260 114.554 -0.142 0.000 2.916 95 T HA 0.500 4.823 4.350 -0.044 0.000 0.292 95 T C 0.736 175.473 174.700 0.062 0.000 1.064 95 T CA -0.785 61.301 62.100 -0.023 0.000 1.011 95 T CB 1.455 70.326 68.868 0.005 0.000 1.152 95 T HN 0.567 nan 8.240 nan 0.000 0.510 96 K N 0.423 120.871 120.400 0.080 0.000 2.063 96 K HA -0.142 4.151 4.320 -0.044 0.000 0.208 96 K C 2.123 178.806 176.600 0.138 0.000 1.048 96 K CA 1.686 58.052 56.287 0.132 0.000 0.928 96 K CB -0.151 32.392 32.500 0.071 0.000 0.713 96 K HN 0.708 nan 8.250 nan 0.000 0.442 97 E N 0.832 121.080 120.200 0.081 0.000 2.187 97 E HA -0.229 4.094 4.350 -0.044 0.000 0.199 97 E C 1.417 178.057 176.600 0.066 0.000 1.004 97 E CA 1.261 57.700 56.400 0.065 0.000 0.813 97 E CB -0.023 29.703 29.700 0.044 0.000 0.736 97 E HN 0.271 nan 8.360 nan 0.000 0.468 98 D N -0.613 119.821 120.400 0.056 0.000 2.218 98 D HA -0.151 4.463 4.640 -0.044 0.000 0.204 98 D C 0.941 177.187 176.300 -0.090 0.000 0.976 98 D CA 1.050 55.044 54.000 -0.010 0.000 0.853 98 D CB -0.064 40.755 40.800 0.031 0.000 0.939 98 D HN 0.330 nan 8.370 nan 0.000 0.481 99 Y N 0.530 120.906 120.300 0.126 0.000 2.468 99 Y HA 0.121 4.644 4.550 -0.045 0.000 0.268 99 Y C 1.676 177.585 175.900 0.014 0.000 1.177 99 Y CA -0.373 57.770 58.100 0.073 0.000 1.265 99 Y CB -0.074 38.428 38.460 0.070 0.000 1.103 99 Y HN -0.140 nan 8.280 nan 0.000 0.522 100 N N -0.146 118.632 118.700 0.130 0.000 2.061 100 N HA -0.189 4.525 4.740 -0.044 0.000 0.193 100 N C 1.942 177.486 175.510 0.056 0.000 1.030 100 N CA 1.885 54.980 53.050 0.076 0.000 0.856 100 N CB -0.427 38.092 38.487 0.052 0.000 1.023 100 N HN 0.172 nan 8.380 nan 0.000 0.424 101 S N 0.822 116.552 115.700 0.051 0.000 2.356 101 S HA -0.076 4.368 4.470 -0.044 0.000 0.223 101 S C 1.918 176.538 174.600 0.034 0.000 1.032 101 S CA 0.567 58.788 58.200 0.035 0.000 1.005 101 S CB -0.353 62.864 63.200 0.028 0.000 0.867 101 S HN 0.237 nan 8.310 nan 0.000 0.449 102 L N 2.006 123.257 121.223 0.048 0.000 2.017 102 L HA -0.054 4.260 4.340 -0.044 0.000 0.208 102 L C 1.843 178.708 176.870 -0.008 0.000 1.073 102 L CA 1.655 56.505 54.840 0.016 0.000 0.745 102 L CB -0.617 41.445 42.059 0.005 0.000 0.894 102 L HN 0.185 nan 8.230 nan 0.000 0.432 103 I N 0.175 120.745 120.570 0.000 0.000 2.286 103 I HA -0.246 3.897 4.170 -0.044 0.000 0.248 103 I C 2.140 178.252 176.117 -0.009 0.000 1.115 103 I CA 1.086 62.367 61.300 -0.032 0.000 1.392 103 I CB -1.868 36.108 38.000 -0.042 0.000 1.065 103 I HN 0.375 nan 8.210 nan 0.000 0.418 104 N N 1.005 119.710 118.700 0.008 0.000 2.289 104 N HA -0.120 4.593 4.740 -0.044 0.000 0.184 104 N C 1.949 177.466 175.510 0.012 0.000 1.016 104 N CA 0.932 53.989 53.050 0.012 0.000 0.872 104 N CB -0.341 38.157 38.487 0.017 0.000 0.973 104 N HN 0.375 nan 8.380 nan 0.000 0.433 105 L N -0.487 120.742 121.223 0.010 0.000 2.217 105 L HA 0.074 4.387 4.340 -0.044 0.000 0.211 105 L C 0.497 177.373 176.870 0.010 0.000 1.107 105 L CA 0.493 55.340 54.840 0.012 0.000 0.783 105 L CB -0.005 42.063 42.059 0.014 0.000 0.919 105 L HN 0.035 nan 8.230 nan 0.000 0.442 106 A N -0.004 122.817 122.820 0.000 0.000 3.307 106 A HA 0.421 4.714 4.320 -0.044 0.000 0.289 106 A C -2.631 174.949 177.584 -0.006 0.000 1.138 106 A CA -0.844 51.192 52.037 -0.001 0.000 0.860 106 A CB -0.052 18.937 19.000 -0.019 0.000 1.318 106 A HN -0.167 nan 8.150 nan 0.000 0.551 107 P HA 0.240 nan 4.420 nan 0.000 0.271 107 P C -2.589 174.737 177.300 0.043 0.000 1.216 107 P CA -1.019 62.090 63.100 0.016 0.000 0.776 107 P CB 0.398 32.113 31.700 0.025 0.000 0.881 108 P HA 0.078 nan 4.420 nan 0.000 0.220 108 P C -0.189 177.242 177.300 0.217 0.000 1.806 108 P CA 0.209 63.394 63.100 0.142 0.000 0.976 108 P CB -0.206 31.581 31.700 0.145 0.000 1.952 109 T N 0.564 115.201 114.554 0.139 0.000 2.925 109 T HA 0.545 4.868 4.350 -0.044 0.000 0.285 109 T C -0.448 174.315 174.700 0.105 0.000 1.021 109 T CA -0.580 61.580 62.100 0.101 0.000 1.042 109 T CB 1.295 70.198 68.868 0.058 0.000 1.037 109 T HN 0.074 nan 8.240 nan 0.000 0.481 110 V N 2.966 122.914 119.914 0.056 0.000 3.078 110 V HA 0.846 4.939 4.120 -0.044 0.000 0.311 110 V C -2.924 173.185 176.094 0.024 0.000 1.138 110 V CA -2.468 59.868 62.300 0.060 0.000 1.007 110 V CB 1.380 33.255 31.823 0.086 0.000 1.045 110 V HN 0.753 nan 8.190 nan 0.000 0.432 111 P HA 0.239 nan 4.420 nan 0.000 0.268 111 P C -0.205 177.104 177.300 0.016 0.000 1.208 111 P CA -0.129 62.984 63.100 0.021 0.000 0.777 111 P CB 0.099 31.812 31.700 0.022 0.000 0.875 112 c N 1.782 120.392 118.600 0.016 0.000 2.634 112 c HA 0.335 4.878 4.570 -0.044 0.000 0.417 112 c C 1.919 176.029 174.090 0.032 0.000 1.334 112 c CA 1.565 57.907 56.329 0.022 0.000 1.829 112 c CB -1.127 41.396 42.510 0.022 0.000 2.665 112 c HN 1.019 nan 8.230 nan 0.000 0.614 113 G N 2.535 111.364 108.800 0.047 0.000 2.184 113 G HA2 -0.273 3.660 3.960 -0.044 0.000 0.264 113 G HA3 -0.273 3.660 3.960 -0.044 0.000 0.264 113 G C 0.440 175.381 174.900 0.068 0.000 0.975 113 G CA 0.736 45.875 45.100 0.065 0.000 0.642 113 G HN 0.846 nan 8.290 nan 0.000 0.536 114 Q N -0.663 119.168 119.800 0.053 0.000 2.217 114 Q HA 0.217 4.530 4.340 -0.044 0.000 0.217 114 Q C 0.884 176.924 176.000 0.066 0.000 0.844 114 Q CA -0.105 55.729 55.803 0.050 0.000 0.957 114 Q CB 0.624 29.382 28.738 0.033 0.000 1.127 114 Q HN 0.673 nan 8.270 nan 0.000 0.503 115 Q N 0.843 120.678 119.800 0.058 0.000 2.261 115 Q HA 0.348 4.662 4.340 -0.044 0.000 0.252 115 Q C -1.014 175.059 176.000 0.122 0.000 0.915 115 Q CA -0.153 55.658 55.803 0.013 0.000 0.915 115 Q CB 1.882 30.479 28.738 -0.235 0.000 1.204 115 Q HN -0.037 nan 8.270 nan 0.000 0.421 116 V N 4.135 124.127 119.914 0.130 0.000 2.487 116 V HA 0.432 4.526 4.120 -0.044 0.000 0.298 116 V C -0.807 175.383 176.094 0.160 0.000 1.028 116 V CA -0.569 61.877 62.300 0.242 0.000 0.860 116 V CB 0.812 32.804 31.823 0.281 0.000 0.991 116 V HN 0.586 nan 8.190 nan 0.000 0.427 117 F N 4.282 124.436 119.950 0.339 0.000 2.440 117 F HA 0.806 5.313 4.527 -0.034 0.000 0.328 117 F C 0.020 175.910 175.800 0.149 0.000 1.070 117 F CA -0.325 57.825 58.000 0.250 0.000 1.011 117 F CB 1.686 40.804 39.000 0.196 0.000 1.226 117 F HN 0.621 nan 8.300 nan 0.000 0.491 118 W N -0.009 121.327 121.300 0.060 0.000 3.146 118 W HA 0.628 5.266 4.660 -0.038 0.000 0.319 118 W C -2.060 174.418 176.519 -0.067 0.000 1.258 118 W CA -1.235 56.069 57.345 -0.069 0.000 1.189 118 W CB 1.299 30.731 29.460 -0.047 0.000 1.412 118 W HN 0.488 nan 8.180 nan 0.000 0.567 119 S N 1.930 117.705 115.700 0.125 0.000 2.689 119 S HA 0.403 4.846 4.470 -0.044 0.000 0.274 119 S C -0.252 174.472 174.600 0.207 0.000 1.176 119 S CA -0.364 57.857 58.200 0.034 0.000 1.014 119 S CB 0.776 63.957 63.200 -0.033 0.000 1.071 119 S HN 0.583 nan 8.310 nan 0.000 0.478 120 K N 1.272 121.850 120.400 0.297 0.000 3.341 120 K HA -0.123 4.170 4.320 -0.044 0.000 0.305 120 K C 0.343 177.068 176.600 0.208 0.000 1.270 120 K CA 1.749 58.171 56.287 0.226 0.000 0.897 120 K CB -2.206 30.364 32.500 0.116 0.000 1.264 120 K HN 0.762 nan 8.250 nan 0.000 0.468 121 T N -3.862 110.872 114.554 0.299 0.000 3.487 121 T HA 0.295 4.618 4.350 -0.044 0.000 0.287 121 T C 0.924 175.589 174.700 -0.058 0.000 1.004 121 T CA -0.394 61.775 62.100 0.115 0.000 0.977 121 T CB 0.761 69.681 68.868 0.086 0.000 1.180 121 T HN 0.178 nan 8.240 nan 0.000 0.490 122 K N 1.738 122.017 120.400 -0.202 0.000 2.020 122 K HA -0.198 4.095 4.320 -0.044 0.000 0.212 122 K C 2.089 178.531 176.600 -0.263 0.000 1.050 122 K CA 1.930 57.805 56.287 -0.687 0.000 0.929 122 K CB -0.057 32.082 32.500 -0.603 0.000 0.714 122 K HN 0.573 nan 8.250 nan 0.000 0.443 123 E N 0.262 120.377 120.200 -0.142 0.000 2.031 123 E HA -0.226 4.097 4.350 -0.044 0.000 0.193 123 E C 2.102 178.692 176.600 -0.018 0.000 0.994 123 E CA 1.263 57.623 56.400 -0.067 0.000 0.800 123 E CB -0.100 29.575 29.700 -0.043 0.000 0.752 123 E HN 0.232 nan 8.360 nan 0.000 0.447 124 L N 0.811 122.026 121.223 -0.014 0.000 2.017 124 L HA -0.121 4.192 4.340 -0.044 0.000 0.208 124 L C 2.272 179.190 176.870 0.081 0.000 1.073 124 L CA 2.330 57.197 54.840 0.045 0.000 0.745 124 L CB -0.719 41.361 42.059 0.035 0.000 0.894 124 L HN 0.175 nan 8.230 nan 0.000 0.432 125 A N -1.489 121.313 122.820 -0.030 0.000 1.933 125 A HA -0.229 4.064 4.320 -0.044 0.000 0.218 125 A C 2.197 179.705 177.584 -0.127 0.000 1.175 125 A CA 1.767 53.770 52.037 -0.057 0.000 0.628 125 A CB -0.959 17.893 19.000 -0.246 0.000 0.814 125 A HN 0.716 nan 8.150 nan 0.000 0.444 126 H N -1.441 117.552 119.070 -0.128 0.000 2.395 126 H HA -0.065 4.464 4.556 -0.044 0.000 0.299 126 H C 2.152 177.469 175.328 -0.018 0.000 1.070 126 H CA 1.621 57.616 56.048 -0.088 0.000 1.356 126 H CB -0.019 29.645 29.762 -0.163 0.000 1.401 126 H HN 0.608 nan 8.280 nan 0.000 0.524 127 E N 1.175 121.431 120.200 0.095 0.000 2.077 127 E HA -0.197 4.126 4.350 -0.044 0.000 0.193 127 E C 2.154 178.779 176.600 0.041 0.000 0.989 127 E CA 0.997 57.431 56.400 0.057 0.000 0.800 127 E CB -0.483 29.246 29.700 0.048 0.000 0.746 127 E HN 0.435 nan 8.360 nan 0.000 0.452 128 Y N 0.284 120.548 120.300 -0.060 0.000 2.145 128 Y HA -0.161 4.362 4.550 -0.044 0.000 0.286 128 Y C 2.077 177.902 175.900 -0.125 0.000 1.145 128 Y CA 2.130 60.141 58.100 -0.148 0.000 1.148 128 Y CB -0.765 37.624 38.460 -0.119 0.000 0.981 128 Y HN 0.102 nan 8.280 nan 0.000 0.507 129 A N 0.525 123.291 122.820 -0.090 0.000 1.902 129 A HA -0.195 4.098 4.320 -0.044 0.000 0.217 129 A C 2.329 179.825 177.584 -0.146 0.000 1.181 129 A CA 1.848 53.791 52.037 -0.157 0.000 0.623 129 A CB -0.799 18.193 19.000 -0.012 0.000 0.818 129 A HN 0.543 nan 8.150 nan 0.000 0.443 130 K N -0.354 120.001 120.400 -0.074 0.000 2.032 130 K HA -0.170 4.124 4.320 -0.044 0.000 0.209 130 K C 2.284 178.818 176.600 -0.110 0.000 1.048 130 K CA 1.543 57.795 56.287 -0.057 0.000 0.927 130 K CB -0.199 32.292 32.500 -0.014 0.000 0.712 130 K HN 0.440 nan 8.250 nan 0.000 0.441 131 R N -0.186 120.223 120.500 -0.151 0.000 2.096 131 R HA -0.019 4.294 4.340 -0.044 0.000 0.235 131 R C 1.903 178.067 176.300 -0.226 0.000 1.127 131 R CA 1.030 57.026 56.100 -0.174 0.000 0.968 131 R CB -0.025 30.167 30.300 -0.180 0.000 0.861 131 R HN 0.111 nan 8.270 nan 0.000 0.440 132 R N 0.568 120.864 120.500 -0.340 0.000 2.317 132 R HA 0.152 4.466 4.340 -0.044 0.000 0.208 132 R C 0.035 176.203 176.300 -0.220 0.000 0.914 132 R CA -0.047 55.851 56.100 -0.338 0.000 1.060 132 R CB 0.025 29.985 30.300 -0.566 0.000 1.015 132 R HN 0.199 nan 8.270 nan 0.000 0.498 133 R N 0.675 121.073 120.500 -0.170 0.000 3.332 133 R HA -0.151 4.162 4.340 -0.044 0.000 0.263 133 R C -0.493 175.757 176.300 -0.084 0.000 1.053 133 R CA 0.446 56.483 56.100 -0.104 0.000 0.705 133 R CB -2.183 28.067 30.300 -0.084 0.000 1.166 133 R HN 0.161 nan 8.270 nan 0.000 0.427 134 L N -0.196 120.970 121.223 -0.094 0.000 2.260 134 L HA 0.670 4.983 4.340 -0.044 0.000 0.265 134 L C 0.545 177.429 176.870 0.023 0.000 1.015 134 L CA -1.289 53.529 54.840 -0.038 0.000 0.826 134 L CB 1.252 43.271 42.059 -0.066 0.000 1.373 134 L HN 0.020 nan 8.230 nan 0.000 0.450 135 M N 1.024 120.676 119.600 0.086 0.000 2.204 135 M HA 0.308 4.761 4.480 -0.044 0.000 0.293 135 M C -0.431 176.002 176.300 0.222 0.000 0.994 135 M CA -0.498 54.894 55.300 0.153 0.000 0.925 135 M CB 1.988 34.700 32.600 0.188 0.000 1.577 135 M HN 0.714 nan 8.290 nan 0.000 0.439 136 T N -0.891 113.769 114.554 0.177 0.000 2.824 136 T HA 0.322 4.645 4.350 -0.044 0.000 0.277 136 T C 0.945 175.637 174.700 -0.013 0.000 0.975 136 T CA -0.817 61.373 62.100 0.151 0.000 0.966 136 T CB 1.244 70.147 68.868 0.057 0.000 1.054 136 T HN 0.573 nan 8.240 nan 0.000 0.533 137 L N 0.540 121.509 121.223 -0.423 0.000 2.079 137 L HA -0.006 4.308 4.340 -0.044 0.000 0.210 137 L C 2.180 179.051 176.870 0.002 0.000 1.081 137 L CA 1.879 56.299 54.840 -0.699 0.000 0.752 137 L CB -1.203 40.516 42.059 -0.567 0.000 0.896 137 L HN 0.769 nan 8.230 nan 0.000 0.433 138 E N -0.532 119.833 120.200 0.274 0.000 2.516 138 E HA -0.084 4.239 4.350 -0.044 0.000 0.199 138 E C 1.152 177.975 176.600 0.372 0.000 1.069 138 E CA 0.594 57.218 56.400 0.374 0.000 0.876 138 E CB -0.164 29.761 29.700 0.373 0.000 0.843 138 E HN 0.522 nan 8.360 nan 0.000 0.530 139 D N -0.242 120.343 120.400 0.307 0.000 2.369 139 D HA -0.006 4.607 4.640 -0.044 0.000 0.211 139 D C 0.449 176.957 176.300 0.347 0.000 1.077 139 D CA 0.338 54.538 54.000 0.334 0.000 0.842 139 D CB 0.279 41.229 40.800 0.251 0.000 0.947 139 D HN 0.200 nan 8.370 nan 0.000 0.509 140 T N -1.588 113.098 114.554 0.221 0.000 2.849 140 T HA 0.206 4.529 4.350 -0.044 0.000 0.284 140 T C 1.570 176.174 174.700 -0.160 0.000 1.004 140 T CA -0.688 61.487 62.100 0.125 0.000 1.021 140 T CB 1.775 70.697 68.868 0.091 0.000 1.013 140 T HN -0.079 nan 8.240 nan 0.000 0.527 141 L N 0.962 121.908 121.223 -0.462 0.000 1.970 141 L HA -0.051 4.263 4.340 -0.044 0.000 0.212 141 L C 2.545 179.232 176.870 -0.305 0.000 1.071 141 L CA 1.540 55.843 54.840 -0.896 0.000 0.751 141 L CB -0.487 41.241 42.059 -0.551 0.000 0.889 141 L HN 0.735 nan 8.230 nan 0.000 0.432 142 L N -0.811 120.345 121.223 -0.112 0.000 2.141 142 L HA -0.105 4.208 4.340 -0.044 0.000 0.209 142 L C 2.589 179.550 176.870 0.152 0.000 1.094 142 L CA 1.034 55.896 54.840 0.036 0.000 0.763 142 L CB -1.117 40.949 42.059 0.011 0.000 0.908 142 L HN 0.431 nan 8.230 nan 0.000 0.437 143 G N -0.966 107.913 108.800 0.132 0.000 2.418 143 G HA2 -0.340 3.594 3.960 -0.044 0.000 0.217 143 G HA3 -0.340 3.594 3.960 -0.044 0.000 0.217 143 G C 1.488 176.604 174.900 0.361 0.000 1.158 143 G CA 0.582 45.871 45.100 0.315 0.000 0.771 143 G HN 0.321 nan 8.290 nan 0.000 0.545 144 Y N 0.657 121.021 120.300 0.107 0.000 2.181 144 Y HA -0.068 4.455 4.550 -0.045 0.000 0.288 144 Y C 2.547 178.489 175.900 0.069 0.000 1.146 144 Y CA 1.062 59.223 58.100 0.103 0.000 1.164 144 Y CB -0.199 38.307 38.460 0.077 0.000 0.982 144 Y HN 0.086 nan 8.280 nan 0.000 0.515 145 L N 0.187 121.464 121.223 0.091 0.000 2.012 145 L HA -0.215 4.098 4.340 -0.044 0.000 0.210 145 L C 2.552 179.351 176.870 -0.118 0.000 1.073 145 L CA 2.257 57.067 54.840 -0.049 0.000 0.748 145 L CB -1.463 40.595 42.059 -0.002 0.000 0.891 145 L HN 0.363 nan 8.230 nan 0.000 0.431 146 A N -2.038 120.797 122.820 0.025 0.000 2.147 146 A HA -0.016 4.277 4.320 -0.044 0.000 0.211 146 A C 0.780 178.630 177.584 0.443 0.000 1.160 146 A CA -0.066 52.011 52.037 0.068 0.000 0.781 146 A CB -0.471 18.405 19.000 -0.207 0.000 0.842 146 A HN 0.332 nan 8.150 nan 0.000 0.475 147 D N 0.001 120.644 120.400 0.405 0.000 2.472 147 D HA 0.326 4.940 4.640 -0.044 0.000 0.248 147 D C 1.360 177.784 176.300 0.206 0.000 1.174 147 D CA 1.689 55.915 54.000 0.377 0.000 0.883 147 D CB 0.083 40.982 40.800 0.165 0.000 1.149 147 D HN 0.565 nan 8.370 nan 0.000 0.488 148 G N 2.851 111.778 108.800 0.213 0.000 2.184 148 G HA2 -0.238 3.696 3.960 -0.044 0.000 0.264 148 G HA3 -0.238 3.696 3.960 -0.044 0.000 0.264 148 G C 0.352 175.361 174.900 0.181 0.000 0.975 148 G CA 0.495 45.673 45.100 0.130 0.000 0.642 148 G HN 0.509 nan 8.290 nan 0.000 0.536 149 L N -0.548 120.866 121.223 0.319 0.000 2.352 149 L HA 0.778 5.091 4.340 -0.044 0.000 0.269 149 L C 0.890 178.009 176.870 0.416 0.000 1.034 149 L CA -1.062 54.004 54.840 0.376 0.000 0.806 149 L CB 1.288 43.608 42.059 0.436 0.000 1.244 149 L HN 0.067 nan 8.230 nan 0.000 0.447 150 R N 0.864 121.554 120.500 0.317 0.000 2.750 150 R HA 0.618 4.931 4.340 -0.044 0.000 0.281 150 R C -1.807 174.552 176.300 0.098 0.000 0.972 150 R CA -0.675 55.473 56.100 0.080 0.000 0.912 150 R CB 2.397 32.699 30.300 0.003 0.000 1.187 150 R HN 0.708 nan 8.270 nan 0.000 0.464 151 W N 0.565 121.641 121.300 -0.372 0.000 3.363 151 W HA 0.596 5.229 4.660 -0.045 0.000 0.306 151 W C -1.375 174.825 176.519 -0.532 0.000 1.253 151 W CA -0.917 56.019 57.345 -0.681 0.000 1.195 151 W CB 0.441 28.974 29.460 -1.544 0.000 1.366 151 W HN 0.876 nan 8.180 nan 0.000 0.551 152 c N 1.274 119.778 118.600 -0.161 0.000 3.292 152 c HA 0.997 5.541 4.570 -0.044 0.000 0.338 152 c C 0.256 174.530 174.090 0.308 0.000 1.323 152 c CA 0.021 56.362 56.329 0.020 0.000 1.232 152 c CB 1.367 43.845 42.510 -0.054 0.000 1.517 152 c HN 1.577 nan 8.230 nan 0.000 0.470 153 G N -0.023 108.985 108.800 0.347 0.000 3.075 153 G HA2 0.777 4.710 3.960 -0.044 0.000 0.253 153 G HA3 0.777 4.710 3.960 -0.044 0.000 0.253 153 G C -1.436 173.591 174.900 0.213 0.000 1.353 153 G CA -0.368 44.878 45.100 0.243 0.000 1.051 153 G HN 1.205 nan 8.290 nan 0.000 0.553 154 E N -0.640 119.657 120.200 0.162 0.000 2.304 154 E HA 0.507 4.831 4.350 -0.044 0.000 0.277 154 E C -2.843 173.825 176.600 0.113 0.000 0.898 154 E CA -1.638 54.864 56.400 0.171 0.000 0.764 154 E CB 2.540 32.339 29.700 0.166 0.000 1.216 154 E HN 0.160 nan 8.360 nan 0.000 0.419 155 P HA 0.149 nan 4.420 nan 0.000 0.265 155 P C 0.498 177.831 177.300 0.054 0.000 1.187 155 P CA 1.452 64.600 63.100 0.079 0.000 0.766 155 P CB 0.697 32.448 31.700 0.086 0.000 0.820 156 G N 1.109 109.931 108.800 0.036 0.000 2.184 156 G HA2 -0.236 3.697 3.960 -0.044 0.000 0.264 156 G HA3 -0.236 3.697 3.960 -0.044 0.000 0.264 156 G C 0.306 175.220 174.900 0.022 0.000 0.975 156 G CA 0.367 45.482 45.100 0.025 0.000 0.642 156 G HN 0.807 nan 8.290 nan 0.000 0.536 157 S N -0.523 115.193 115.700 0.027 0.000 2.500 157 S HA 0.669 5.112 4.470 -0.044 0.000 0.301 157 S C 1.158 175.761 174.600 0.005 0.000 1.092 157 S CA 0.715 58.931 58.200 0.026 0.000 1.030 157 S CB 1.670 64.901 63.200 0.051 0.000 1.031 157 S HN 1.303 nan 8.310 nan 0.000 0.483 158 S N 2.515 118.213 115.700 -0.003 0.000 2.575 158 S HA 0.248 4.691 4.470 -0.044 0.000 0.215 158 S C -0.121 174.463 174.600 -0.026 0.000 0.966 158 S CA -0.271 57.911 58.200 -0.029 0.000 0.911 158 S CB -0.214 62.971 63.200 -0.025 0.000 0.780 158 S HN 0.675 nan 8.310 nan 0.000 0.514 159 D N 1.359 121.765 120.400 0.010 0.000 2.272 159 D HA 0.417 5.031 4.640 -0.044 0.000 0.247 159 D C -0.032 176.307 176.300 0.065 0.000 0.990 159 D CA -0.621 53.400 54.000 0.035 0.000 0.931 159 D CB 1.337 42.173 40.800 0.060 0.000 1.195 159 D HN 0.181 nan 8.370 nan 0.000 0.477 160 L N 1.634 122.911 121.223 0.090 0.000 2.485 160 L HA 0.023 4.337 4.340 -0.044 0.000 0.275 160 L C 0.994 177.957 176.870 0.155 0.000 1.207 160 L CA -0.127 54.800 54.840 0.144 0.000 0.855 160 L CB 0.027 42.166 42.059 0.134 0.000 1.114 160 L HN 0.196 nan 8.230 nan 0.000 0.485 161 N N 3.302 122.115 118.700 0.188 0.000 2.402 161 N HA 0.082 4.796 4.740 -0.044 0.000 0.252 161 N C 0.385 176.011 175.510 0.193 0.000 1.118 161 N CA -0.344 52.845 53.050 0.233 0.000 0.945 161 N CB 0.919 39.571 38.487 0.275 0.000 1.147 161 N HN 0.535 nan 8.380 nan 0.000 0.495 162 I N 0.909 121.574 120.570 0.158 0.000 3.728 162 I HA 0.293 4.436 4.170 -0.044 0.000 0.307 162 I C 1.059 177.153 176.117 -0.039 0.000 1.276 162 I CA -0.198 61.113 61.300 0.017 0.000 1.285 162 I CB -0.310 37.639 38.000 -0.086 0.000 1.038 162 I HN 0.297 nan 8.210 nan 0.000 0.445 163 W N 1.949 123.290 121.300 0.069 0.000 2.488 163 W HA 0.260 4.893 4.660 -0.045 0.000 0.304 163 W C 1.298 177.861 176.519 0.073 0.000 1.175 163 W CA 1.664 59.043 57.345 0.057 0.000 1.365 163 W CB -0.495 28.990 29.460 0.042 0.000 1.131 163 W HN 0.302 nan 8.180 nan 0.000 0.520 164 S N -1.948 113.974 115.700 0.370 0.000 2.565 164 S HA 0.669 5.112 4.470 -0.044 0.000 0.269 164 S C -1.219 173.592 174.600 0.351 0.000 1.153 164 S CA -1.278 57.108 58.200 0.310 0.000 0.835 164 S CB 1.634 65.016 63.200 0.305 0.000 1.122 164 S HN -0.047 nan 8.310 nan 0.000 0.462 165 c N 1.539 120.269 118.600 0.217 0.000 2.994 165 c HA 0.749 5.292 4.570 -0.044 0.000 0.304 165 c C -2.736 171.258 174.090 -0.161 0.000 1.273 165 c CA -1.276 55.032 56.329 -0.034 0.000 1.537 165 c CB 1.698 44.152 42.510 -0.094 0.000 2.001 165 c HN 0.776 nan 8.230 nan 0.000 0.471 166 P HA 0.079 nan 4.420 nan 0.000 0.262 166 P C -0.976 176.243 177.300 -0.134 0.000 1.182 166 P CA 0.631 63.442 63.100 -0.482 0.000 0.761 166 P CB 0.317 31.583 31.700 -0.722 0.000 0.795 167 D N 2.782 123.186 120.400 0.005 0.000 2.210 167 D HA 0.070 4.683 4.640 -0.044 0.000 0.249 167 D C 1.130 177.425 176.300 -0.009 0.000 1.078 167 D CA -0.658 53.347 54.000 0.008 0.000 0.875 167 D CB 0.461 41.265 40.800 0.006 0.000 1.175 167 D HN 0.423 nan 8.370 nan 0.000 0.440 168 W N 4.664 125.936 121.300 -0.047 0.000 2.374 168 W HA -0.109 4.525 4.660 -0.042 0.000 0.288 168 W C 0.914 177.412 176.519 -0.035 0.000 1.218 168 W CA 0.269 57.584 57.345 -0.050 0.000 1.245 168 W CB -0.444 28.988 29.460 -0.046 0.000 1.126 168 W HN 0.381 nan 8.180 nan 0.000 0.545 169 R N 0.996 120.984 120.500 -0.854 0.000 2.051 169 R HA -0.015 4.298 4.340 -0.044 0.000 0.225 169 R C 2.478 178.564 176.300 -0.356 0.000 1.155 169 R CA 1.527 57.148 56.100 -0.798 0.000 0.945 169 R CB -0.381 29.320 30.300 -0.997 0.000 0.840 169 R HN 0.068 nan 8.270 nan 0.000 0.432 170 K N -0.046 120.175 120.400 -0.298 0.000 2.228 170 K HA -0.034 4.259 4.320 -0.044 0.000 0.202 170 K C 0.996 177.525 176.600 -0.118 0.000 1.051 170 K CA 0.969 57.108 56.287 -0.248 0.000 0.960 170 K CB 0.233 32.519 32.500 -0.357 0.000 0.743 170 K HN 0.211 nan 8.250 nan 0.000 0.458 171 D N -0.609 119.789 120.400 -0.004 0.000 3.161 171 D HA 0.067 4.680 4.640 -0.044 0.000 0.287 171 D C 0.667 177.006 176.300 0.063 0.000 1.343 171 D CA 0.720 54.797 54.000 0.128 0.000 1.070 171 D CB 0.497 41.437 40.800 0.232 0.000 1.188 171 D HN 0.264 nan 8.370 nan 0.000 0.409 172 c N -0.790 117.815 118.600 0.009 0.000 3.283 172 c HA 0.500 5.044 4.570 -0.044 0.000 0.359 172 c C 0.929 175.043 174.090 0.041 0.000 1.160 172 c CA -0.966 55.370 56.329 0.012 0.000 1.232 172 c CB 1.907 44.402 42.510 -0.025 0.000 1.571 172 c HN 0.174 nan 8.230 nan 0.000 0.522 173 R N 0.787 121.332 120.500 0.076 0.000 2.200 173 R HA 0.044 4.357 4.340 -0.044 0.000 0.208 173 R C 1.223 177.532 176.300 0.014 0.000 1.033 173 R CA 1.420 57.585 56.100 0.107 0.000 1.000 173 R CB -0.001 30.378 30.300 0.132 0.000 0.906 173 R HN 0.939 nan 8.270 nan 0.000 0.462 174 T N 0.563 115.100 114.554 -0.028 0.000 3.607 174 T HA 0.082 4.406 4.350 -0.044 0.000 0.225 174 T C 0.083 174.678 174.700 -0.176 0.000 0.904 174 T CA -0.666 61.381 62.100 -0.088 0.000 0.962 174 T CB -0.862 67.962 68.868 -0.073 0.000 1.221 174 T HN 0.186 nan 8.240 nan 0.000 0.641 175 N N 0.128 118.731 118.700 -0.162 0.000 2.459 175 N HA 0.173 4.886 4.740 -0.044 0.000 0.288 175 N C -0.039 175.350 175.510 -0.202 0.000 1.186 175 N CA -0.966 51.952 53.050 -0.220 0.000 0.917 175 N CB 1.219 39.594 38.487 -0.187 0.000 1.219 175 N HN 0.106 nan 8.380 nan 0.000 0.525 176 Y N -0.135 120.118 120.300 -0.078 0.000 2.293 176 Y HA -0.120 4.404 4.550 -0.043 0.000 0.291 176 Y C 2.258 178.127 175.900 -0.051 0.000 1.137 176 Y CA 0.737 58.875 58.100 0.062 0.000 1.202 176 Y CB 0.043 38.547 38.460 0.072 0.000 0.990 176 Y HN 0.524 nan 8.280 nan 0.000 0.537 177 L N -0.737 120.273 121.223 -0.354 0.000 2.005 177 L HA -0.178 4.136 4.340 -0.044 0.000 0.207 177 L C 2.303 179.192 176.870 0.032 0.000 1.072 177 L CA 1.904 56.430 54.840 -0.524 0.000 0.744 177 L CB -1.002 40.681 42.059 -0.626 0.000 0.895 177 L HN -0.029 nan 8.230 nan 0.000 0.433 178 S N -0.870 114.848 115.700 0.030 0.000 2.370 178 S HA -0.169 4.274 4.470 -0.044 0.000 0.226 178 S C 1.976 176.638 174.600 0.105 0.000 1.033 178 S CA 1.495 59.742 58.200 0.078 0.000 1.011 178 S CB -0.567 62.634 63.200 0.003 0.000 0.852 178 S HN 0.349 nan 8.310 nan 0.000 0.457 179 V N 1.456 121.429 119.914 0.098 0.000 2.407 179 V HA -0.153 3.940 4.120 -0.044 0.000 0.248 179 V C 1.854 178.002 176.094 0.090 0.000 1.055 179 V CA 1.773 64.143 62.300 0.117 0.000 1.049 179 V CB -0.794 31.117 31.823 0.145 0.000 0.662 179 V HN 0.509 nan 8.190 nan 0.000 0.455 180 F N 0.093 119.980 119.950 -0.106 0.000 2.069 180 F HA -0.239 4.263 4.527 -0.042 0.000 0.298 180 F C 2.043 177.615 175.800 -0.380 0.000 1.113 180 F CA 1.940 59.575 58.000 -0.608 0.000 1.214 180 F CB -0.455 38.229 39.000 -0.526 0.000 0.978 180 F HN 0.162 nan 8.300 nan 0.000 0.474 181 W N 1.021 122.343 121.300 0.035 0.000 2.402 181 W HA -0.082 4.550 4.660 -0.047 0.000 0.286 181 W C 2.424 178.844 176.519 -0.165 0.000 1.221 181 W CA 1.228 58.526 57.345 -0.079 0.000 1.257 181 W CB -0.373 29.129 29.460 0.070 0.000 1.120 181 W HN 0.093 nan 8.180 nan 0.000 0.551 182 E N -0.059 120.181 120.200 0.065 0.000 2.047 182 E HA -0.187 4.136 4.350 -0.044 0.000 0.191 182 E C 2.148 178.717 176.600 -0.052 0.000 0.987 182 E CA 1.501 57.903 56.400 0.003 0.000 0.799 182 E CB -0.588 29.107 29.700 -0.009 0.000 0.752 182 E HN 0.073 nan 8.360 nan 0.000 0.449 183 V N 1.543 121.386 119.914 -0.119 0.000 2.287 183 V HA -0.254 3.840 4.120 -0.044 0.000 0.248 183 V C 2.365 178.342 176.094 -0.195 0.000 1.053 183 V CA 1.423 63.640 62.300 -0.139 0.000 1.027 183 V CB -0.356 31.376 31.823 -0.152 0.000 0.646 183 V HN 0.198 nan 8.190 nan 0.000 0.447 184 L N -0.219 120.768 121.223 -0.392 0.000 2.046 184 L HA -0.127 4.186 4.340 -0.044 0.000 0.208 184 L C 2.575 179.407 176.870 -0.064 0.000 1.077 184 L CA 2.090 56.712 54.840 -0.364 0.000 0.747 184 L CB -0.597 41.021 42.059 -0.735 0.000 0.896 184 L HN 0.273 nan 8.230 nan 0.000 0.432 185 S N -0.715 114.991 115.700 0.010 0.000 2.368 185 S HA -0.208 4.235 4.470 -0.044 0.000 0.225 185 S C 1.798 176.514 174.600 0.193 0.000 1.030 185 S CA 1.393 59.687 58.200 0.157 0.000 0.999 185 S CB -0.270 63.009 63.200 0.131 0.000 0.844 185 S HN 0.501 nan 8.310 nan 0.000 0.459 186 E N 0.653 120.904 120.200 0.086 0.000 2.049 186 E HA -0.155 4.169 4.350 -0.044 0.000 0.198 186 E C 2.445 179.102 176.600 0.096 0.000 1.007 186 E CA 0.933 57.374 56.400 0.069 0.000 0.809 186 E CB -0.028 29.683 29.700 0.018 0.000 0.749 186 E HN 0.210 nan 8.360 nan 0.000 0.450 187 R N -0.104 120.446 120.500 0.084 0.000 2.092 187 R HA -0.098 4.215 4.340 -0.044 0.000 0.231 187 R C 2.233 178.627 176.300 0.157 0.000 1.119 187 R CA 0.748 56.899 56.100 0.085 0.000 0.970 187 R CB -0.733 29.592 30.300 0.043 0.000 0.864 187 R HN 0.231 nan 8.270 nan 0.000 0.440 188 F N 1.660 121.642 119.950 0.054 0.000 2.102 188 F HA -0.180 4.319 4.527 -0.047 0.000 0.298 188 F C 2.284 178.204 175.800 0.199 0.000 1.105 188 F CA 1.476 59.531 58.000 0.091 0.000 1.239 188 F CB -0.357 38.688 39.000 0.075 0.000 0.991 188 F HN 0.025 nan 8.300 nan 0.000 0.474 189 A N 0.019 123.038 122.820 0.332 0.000 1.873 189 A HA -0.188 4.105 4.320 -0.044 0.000 0.215 189 A C 2.099 179.743 177.584 0.100 0.000 1.186 189 A CA 1.752 53.959 52.037 0.284 0.000 0.616 189 A CB -0.944 18.186 19.000 0.217 0.000 0.823 189 A HN 0.537 nan 8.150 nan 0.000 0.442 190 E N 0.296 120.539 120.200 0.070 0.000 2.209 190 E HA -0.144 4.179 4.350 -0.044 0.000 0.196 190 E C 1.984 178.593 176.600 0.015 0.000 0.993 190 E CA 1.404 57.822 56.400 0.029 0.000 0.819 190 E CB -0.150 29.567 29.700 0.028 0.000 0.745 190 E HN 0.781 nan 8.360 nan 0.000 0.477 191 S N -0.018 115.686 115.700 0.006 0.000 2.575 191 S HA 0.309 4.752 4.470 -0.044 0.000 0.215 191 S C 0.795 175.374 174.600 -0.035 0.000 0.966 191 S CA -0.195 57.997 58.200 -0.012 0.000 0.911 191 S CB 0.368 63.565 63.200 -0.006 0.000 0.780 191 S HN 0.205 nan 8.310 nan 0.000 0.514 192 A N 1.458 124.260 122.820 -0.031 0.000 2.498 192 A HA 0.494 4.788 4.320 -0.044 0.000 0.239 192 A C 0.602 178.196 177.584 0.017 0.000 1.068 192 A CA -0.072 51.964 52.037 -0.001 0.000 0.766 192 A CB -0.660 18.404 19.000 0.106 0.000 1.003 192 A HN 1.106 nan 8.150 nan 0.000 0.497 193 c N 1.395 120.010 118.600 0.025 0.000 3.173 193 c HA 0.845 5.388 4.570 -0.044 0.000 0.310 193 c C 0.135 174.250 174.090 0.041 0.000 1.306 193 c CA -1.047 55.298 56.329 0.027 0.000 1.426 193 c CB 0.682 43.202 42.510 0.017 0.000 1.800 193 c HN 1.112 nan 8.230 nan 0.000 0.470 194 N N 0.160 118.883 118.700 0.039 0.000 1.191 194 N HA -0.178 4.535 4.740 -0.044 0.000 0.120 194 N C -0.187 175.364 175.510 0.068 0.000 0.826 194 N CA 1.651 54.729 53.050 0.047 0.000 0.876 194 N CB -1.415 37.099 38.487 0.044 0.000 1.050 194 N HN 1.016 nan 8.380 nan 0.000 0.603 195 T N 1.739 116.342 114.554 0.082 0.000 2.780 195 T HA 0.562 4.885 4.350 -0.044 0.000 0.294 195 T C 0.295 175.087 174.700 0.154 0.000 0.949 195 T CA -0.504 61.663 62.100 0.113 0.000 1.074 195 T CB 0.665 69.602 68.868 0.115 0.000 0.910 195 T HN 0.498 nan 8.240 nan 0.000 0.501 196 V N 2.046 122.077 119.914 0.194 0.000 2.919 196 V HA 0.824 4.918 4.120 -0.044 0.000 0.316 196 V C -0.532 175.763 176.094 0.335 0.000 1.077 196 V CA -1.420 61.054 62.300 0.289 0.000 0.977 196 V CB 1.919 33.964 31.823 0.371 0.000 1.039 196 V HN 0.724 nan 8.190 nan 0.000 0.441 197 R N 0.984 121.741 120.500 0.429 0.000 2.686 197 R HA 0.835 5.148 4.340 -0.044 0.000 0.286 197 R C -1.379 175.202 176.300 0.469 0.000 0.969 197 R CA -0.598 55.776 56.100 0.456 0.000 0.898 197 R CB 2.260 32.866 30.300 0.510 0.000 1.183 197 R HN 0.767 nan 8.270 nan 0.000 0.456 198 V N 3.726 123.852 119.914 0.353 0.000 2.540 198 V HA 0.512 4.605 4.120 -0.044 0.000 0.302 198 V C -1.079 175.101 176.094 0.145 0.000 1.035 198 V CA -0.676 61.733 62.300 0.183 0.000 0.873 198 V CB 2.083 33.809 31.823 -0.162 0.000 0.992 198 V HN 0.494 nan 8.190 nan 0.000 0.428 199 V N 8.286 128.258 119.914 0.097 0.000 2.350 199 V HA 0.500 4.593 4.120 -0.044 0.000 0.276 199 V C 0.039 176.123 176.094 -0.016 0.000 1.028 199 V CA -0.286 62.006 62.300 -0.013 0.000 0.860 199 V CB 1.001 32.808 31.823 -0.026 0.000 0.990 199 V HN 0.703 nan 8.190 nan 0.000 0.453 200 L N 3.544 124.739 121.223 -0.047 0.000 2.319 200 L HA 0.612 4.925 4.340 -0.044 0.000 0.267 200 L C 0.042 176.906 176.870 -0.010 0.000 1.011 200 L CA -0.766 54.074 54.840 0.001 0.000 0.818 200 L CB 2.040 44.125 42.059 0.044 0.000 1.316 200 L HN 0.471 nan 8.230 nan 0.000 0.432 201 N N 0.642 119.361 118.700 0.032 0.000 2.500 201 N HA 0.166 4.879 4.740 -0.044 0.000 0.236 201 N C 0.576 176.114 175.510 0.047 0.000 1.022 201 N CA -0.082 52.986 53.050 0.030 0.000 0.935 201 N CB 1.766 40.283 38.487 0.051 0.000 1.147 201 N HN 0.807 nan 8.380 nan 0.000 0.512 202 G N 1.415 110.244 108.800 0.048 0.000 2.848 202 G HA2 -0.082 3.851 3.960 -0.044 0.000 0.208 202 G HA3 -0.082 3.851 3.960 -0.044 0.000 0.208 202 G C 0.799 175.755 174.900 0.093 0.000 1.152 202 G CA 0.083 45.232 45.100 0.080 0.000 0.789 202 G HN 0.501 nan 8.290 nan 0.000 0.531 203 S N -0.196 115.556 115.700 0.086 0.000 2.577 203 S HA 0.374 4.818 4.470 -0.044 0.000 0.219 203 S C 0.588 175.217 174.600 0.049 0.000 0.962 203 S CA -0.343 57.899 58.200 0.071 0.000 0.921 203 S CB 0.047 63.296 63.200 0.082 0.000 0.789 203 S HN 0.197 nan 8.310 nan 0.000 0.497 204 L N 0.898 122.150 121.223 0.049 0.000 2.332 204 L HA 0.414 4.727 4.340 -0.044 0.000 0.269 204 L C 1.674 178.567 176.870 0.039 0.000 1.016 204 L CA -0.490 54.375 54.840 0.042 0.000 0.809 204 L CB 0.940 43.026 42.059 0.045 0.000 1.280 204 L HN 0.095 nan 8.230 nan 0.000 0.447 205 E N 1.311 121.530 120.200 0.033 0.000 2.077 205 E HA -0.155 4.169 4.350 -0.044 0.000 0.193 205 E C -0.087 176.536 176.600 0.040 0.000 0.989 205 E CA 1.279 57.698 56.400 0.030 0.000 0.800 205 E CB 0.216 29.931 29.700 0.024 0.000 0.746 205 E HN 0.659 nan 8.360 nan 0.000 0.452 206 N N -0.703 118.022 118.700 0.043 0.000 2.573 206 N HA 0.290 5.003 4.740 -0.044 0.000 0.262 206 N C -0.316 175.238 175.510 0.073 0.000 1.029 206 N CA 0.125 53.210 53.050 0.059 0.000 0.882 206 N CB 1.909 40.420 38.487 0.040 0.000 1.204 206 N HN 0.139 nan 8.380 nan 0.000 0.519 207 A N 1.916 124.799 122.820 0.104 0.000 1.972 207 A HA -0.078 4.215 4.320 -0.044 0.000 0.219 207 A C 0.380 178.079 177.584 0.191 0.000 1.169 207 A CA 1.063 53.174 52.037 0.123 0.000 0.635 207 A CB -0.215 18.856 19.000 0.118 0.000 0.810 207 A HN 0.599 nan 8.150 nan 0.000 0.446 208 F N 0.734 120.721 119.950 0.061 0.000 2.388 208 F HA 0.521 5.012 4.527 -0.060 0.000 0.358 208 F C -0.871 174.965 175.800 0.059 0.000 1.122 208 F CA -2.029 56.020 58.000 0.082 0.000 1.056 208 F CB 1.118 40.170 39.000 0.086 0.000 1.155 208 F HN 0.028 nan 8.300 nan 0.000 0.461 209 D N 3.386 123.395 120.400 -0.651 0.000 2.414 209 D HA 0.158 4.771 4.640 -0.044 0.000 0.232 209 D C 0.759 176.530 176.300 -0.883 0.000 1.070 209 D CA -0.189 53.485 54.000 -0.544 0.000 0.839 209 D CB 1.651 42.300 40.800 -0.251 0.000 1.079 209 D HN 0.526 nan 8.370 nan 0.000 0.521 210 S N 3.311 118.580 115.700 -0.719 0.000 2.474 210 S HA -0.127 4.316 4.470 -0.044 0.000 0.235 210 S C 1.474 175.895 174.600 -0.298 0.000 0.997 210 S CA 0.460 58.348 58.200 -0.521 0.000 0.949 210 S CB -0.116 62.982 63.200 -0.170 0.000 0.766 210 S HN 0.515 nan 8.310 nan 0.000 0.517 211 M N 2.295 121.745 119.600 -0.249 0.000 2.441 211 M HA 0.261 4.714 4.480 -0.044 0.000 0.244 211 M C 0.942 177.121 176.300 -0.202 0.000 1.122 211 M CA 0.019 55.217 55.300 -0.171 0.000 1.041 211 M CB -0.920 31.623 32.600 -0.095 0.000 1.438 211 M HN 0.477 nan 8.290 nan 0.000 0.484 212 S N 0.854 116.418 115.700 -0.228 0.000 2.589 212 S HA 0.146 4.589 4.470 -0.044 0.000 0.265 212 S C 1.438 175.931 174.600 -0.178 0.000 1.342 212 S CA -0.636 57.447 58.200 -0.194 0.000 1.005 212 S CB 1.289 64.402 63.200 -0.145 0.000 0.909 212 S HN 0.329 nan 8.310 nan 0.000 0.555 213 I N 0.892 121.355 120.570 -0.179 0.000 2.264 213 I HA -0.129 4.014 4.170 -0.044 0.000 0.248 213 I C 1.826 177.909 176.117 -0.056 0.000 1.111 213 I CA 1.638 62.855 61.300 -0.139 0.000 1.382 213 I CB -0.945 36.961 38.000 -0.158 0.000 1.060 213 I HN 0.852 nan 8.210 nan 0.000 0.418 214 F N 2.017 121.880 119.950 -0.145 0.000 2.095 214 F HA -0.137 4.374 4.527 -0.027 0.000 0.298 214 F C 2.312 178.121 175.800 0.015 0.000 1.104 214 F CA 2.119 60.092 58.000 -0.046 0.000 1.232 214 F CB -1.009 37.978 39.000 -0.020 0.000 0.987 214 F HN 0.101 nan 8.300 nan 0.000 0.475 215 G N -0.405 108.294 108.800 -0.168 0.000 2.403 215 G HA2 -0.151 3.783 3.960 -0.044 0.000 0.216 215 G HA3 -0.151 3.783 3.960 -0.044 0.000 0.216 215 G C 1.849 176.648 174.900 -0.168 0.000 1.154 215 G CA 0.471 45.468 45.100 -0.171 0.000 0.784 215 G HN 0.329 nan 8.290 nan 0.000 0.538 216 R N -0.848 119.551 120.500 -0.170 0.000 2.112 216 R HA 0.183 4.497 4.340 -0.044 0.000 0.216 216 R C 2.293 178.518 176.300 -0.124 0.000 1.080 216 R CA 0.758 56.778 56.100 -0.134 0.000 0.996 216 R CB 0.066 30.287 30.300 -0.132 0.000 0.902 216 R HN 0.312 nan 8.270 nan 0.000 0.449 217 V N -0.176 119.663 119.914 -0.124 0.000 3.013 217 V HA -0.007 4.086 4.120 -0.044 0.000 0.238 217 V C 1.768 177.812 176.094 -0.083 0.000 1.161 217 V CA 0.777 63.028 62.300 -0.081 0.000 1.170 217 V CB 0.140 31.937 31.823 -0.043 0.000 0.917 217 V HN 0.174 nan 8.190 nan 0.000 0.478 218 Q N 0.622 120.356 119.800 -0.110 0.000 2.008 218 Q HA 0.037 4.350 4.340 -0.044 0.000 0.196 218 Q C 2.425 178.235 176.000 -0.316 0.000 0.973 218 Q CA 1.563 57.315 55.803 -0.085 0.000 0.826 218 Q CB -0.424 28.410 28.738 0.160 0.000 0.894 218 Q HN 0.559 nan 8.270 nan 0.000 0.439 219 A N 1.689 124.132 122.820 -0.630 0.000 1.908 219 A HA -0.138 4.155 4.320 -0.044 0.000 0.218 219 A C -0.459 176.923 177.584 -0.337 0.000 1.181 219 A CA 1.450 53.123 52.037 -0.606 0.000 0.627 219 A CB -1.606 16.903 19.000 -0.818 0.000 0.818 219 A HN 0.238 nan 8.150 nan 0.000 0.445 220 P HA -0.046 nan 4.420 nan 0.000 0.228 220 P C 0.260 177.484 177.300 -0.126 0.000 1.151 220 P CA 1.185 64.185 63.100 -0.167 0.000 0.770 220 P CB -0.198 31.424 31.700 -0.130 0.000 0.786 221 N N -1.782 116.844 118.700 -0.124 0.000 2.205 221 N HA 0.135 4.848 4.740 -0.044 0.000 0.201 221 N C -0.073 175.397 175.510 -0.068 0.000 1.128 221 N CA -0.204 52.803 53.050 -0.072 0.000 0.867 221 N CB -0.006 38.461 38.487 -0.034 0.000 0.996 221 N HN 0.060 nan 8.380 nan 0.000 0.503 222 L N 1.552 122.708 121.223 -0.112 0.000 2.456 222 L HA 0.177 4.491 4.340 -0.044 0.000 0.272 222 L C 0.699 177.532 176.870 -0.063 0.000 1.189 222 L CA -0.034 54.749 54.840 -0.094 0.000 0.846 222 L CB 0.520 42.492 42.059 -0.144 0.000 1.111 222 L HN 0.067 nan 8.230 nan 0.000 0.475 223 R N 2.972 123.450 120.500 -0.036 0.000 2.582 223 R HA 0.269 4.582 4.340 -0.044 0.000 0.271 223 R C -2.238 174.047 176.300 -0.025 0.000 1.078 223 R CA -1.664 54.421 56.100 -0.025 0.000 1.127 223 R CB 0.073 30.366 30.300 -0.011 0.000 1.038 223 R HN 0.335 nan 8.270 nan 0.000 0.500 224 P HA -0.050 nan 4.420 nan 0.000 0.267 224 P C 0.157 177.452 177.300 -0.008 0.000 1.200 224 P CA 0.886 63.975 63.100 -0.019 0.000 0.772 224 P CB 0.707 32.397 31.700 -0.017 0.000 0.855 225 Q N -1.335 118.463 119.800 -0.004 0.000 2.311 225 Q HA -0.197 4.116 4.340 -0.044 0.000 0.178 225 Q C 0.420 176.427 176.000 0.013 0.000 0.596 225 Q CA 1.482 57.288 55.803 0.005 0.000 1.377 225 Q CB -2.933 25.808 28.738 0.005 0.000 1.372 225 Q HN 0.335 nan 8.270 nan 0.000 0.896 226 V N 2.039 121.960 119.914 0.011 0.000 2.872 226 V HA 0.341 4.434 4.120 -0.044 0.000 0.307 226 V C 0.670 176.784 176.094 0.033 0.000 1.072 226 V CA 0.655 62.969 62.300 0.024 0.000 1.148 226 V CB 1.537 33.370 31.823 0.015 0.000 0.954 226 V HN 0.631 nan 8.190 nan 0.000 0.490 227 E N 3.499 123.731 120.200 0.053 0.000 2.176 227 E HA 0.456 4.779 4.350 -0.044 0.000 0.267 227 E C -1.130 175.529 176.600 0.098 0.000 0.893 227 E CA -0.848 55.591 56.400 0.066 0.000 0.761 227 E CB 2.279 32.012 29.700 0.055 0.000 1.133 227 E HN 0.399 nan 8.360 nan 0.000 0.409 228 L N 2.647 123.947 121.223 0.127 0.000 2.296 228 L HA 0.304 4.617 4.340 -0.044 0.000 0.286 228 L C -0.722 176.254 176.870 0.177 0.000 1.023 228 L CA -0.190 54.756 54.840 0.177 0.000 0.812 228 L CB 1.133 43.303 42.059 0.184 0.000 1.223 228 L HN 0.434 nan 8.230 nan 0.000 0.421 229 E N 4.288 124.574 120.200 0.144 0.000 2.133 229 E HA 0.646 4.970 4.350 -0.044 0.000 0.274 229 E C -0.853 175.752 176.600 0.007 0.000 0.930 229 E CA -0.753 55.636 56.400 -0.017 0.000 0.770 229 E CB 1.536 31.258 29.700 0.038 0.000 1.104 229 E HN 0.767 nan 8.360 nan 0.000 0.403 230 A N 3.524 126.254 122.820 -0.150 0.000 2.301 230 A HA 0.487 4.781 4.320 -0.044 0.000 0.312 230 A C -1.425 175.942 177.584 -0.362 0.000 1.182 230 A CA -0.536 51.467 52.037 -0.057 0.000 0.826 230 A CB 0.363 19.455 19.000 0.154 0.000 1.134 230 A HN 0.629 nan 8.150 nan 0.000 0.501 231 W N 2.290 123.542 121.300 -0.080 0.000 2.411 231 W HA 0.541 5.175 4.660 -0.042 0.000 0.317 231 W C -1.013 175.358 176.519 -0.247 0.000 1.030 231 W CA -0.400 56.833 57.345 -0.186 0.000 1.239 231 W CB 1.473 30.744 29.460 -0.315 0.000 1.304 231 W HN 0.332 nan 8.180 nan 0.000 0.437 232 L N 4.911 126.135 121.223 0.002 0.000 2.270 232 L HA 0.406 4.719 4.340 -0.044 0.000 0.286 232 L C -0.144 176.709 176.870 -0.029 0.000 1.059 232 L CA -0.510 54.323 54.840 -0.011 0.000 0.839 232 L CB 0.420 42.492 42.059 0.022 0.000 1.221 232 L HN 0.125 nan 8.230 nan 0.000 0.431 233 V N 2.924 122.765 119.914 -0.122 0.000 2.459 233 V HA 0.448 4.542 4.120 -0.044 0.000 0.295 233 V C -0.182 175.866 176.094 -0.076 0.000 1.029 233 V CA -0.828 61.358 62.300 -0.189 0.000 0.874 233 V CB 1.369 32.925 31.823 -0.444 0.000 0.985 233 V HN 0.878 nan 8.190 nan 0.000 0.438 234 H N 1.144 120.198 119.070 -0.026 0.000 2.595 234 H HA 0.638 5.167 4.556 -0.045 0.000 0.346 234 H C -0.713 174.617 175.328 0.004 0.000 1.181 234 H CA -1.209 54.836 56.048 -0.005 0.000 1.242 234 H CB 0.654 30.420 29.762 0.007 0.000 1.652 234 H HN 0.486 nan 8.280 nan 0.000 0.548 235 D N 1.207 121.718 120.400 0.185 0.000 2.455 235 D HA 0.059 4.672 4.640 -0.044 0.000 0.241 235 D C 0.037 176.449 176.300 0.187 0.000 1.138 235 D CA 0.117 54.190 54.000 0.122 0.000 0.877 235 D CB 0.492 41.352 40.800 0.100 0.000 1.187 235 D HN 0.591 nan 8.370 nan 0.000 0.451 236 T N 1.331 115.935 114.554 0.082 0.000 2.871 236 T HA 0.343 4.666 4.350 -0.044 0.000 0.296 236 T C 1.475 176.240 174.700 0.108 0.000 0.998 236 T CA 0.737 62.889 62.100 0.087 0.000 1.162 236 T CB 0.539 69.433 68.868 0.043 0.000 0.947 236 T HN 0.618 nan 8.240 nan 0.000 0.536 237 G N 2.917 111.793 108.800 0.128 0.000 2.179 237 G HA2 -0.236 3.697 3.960 -0.044 0.000 0.260 237 G HA3 -0.236 3.697 3.960 -0.044 0.000 0.260 237 G C 0.018 174.957 174.900 0.065 0.000 0.977 237 G CA 0.087 45.237 45.100 0.083 0.000 0.641 237 G HN 0.669 nan 8.290 nan 0.000 0.533 238 K N 1.187 121.641 120.400 0.089 0.000 2.259 238 K HA 0.523 4.816 4.320 -0.044 0.000 0.252 238 K C -2.590 173.931 176.600 -0.132 0.000 0.936 238 K CA -2.007 54.289 56.287 0.016 0.000 0.810 238 K CB 2.723 35.251 32.500 0.046 0.000 1.143 238 K HN 0.027 nan 8.250 nan 0.000 0.427 239 P HA 0.148 nan 4.420 nan 0.000 0.275 239 P C -2.551 174.583 177.300 -0.276 0.000 1.227 239 P CA -1.331 61.613 63.100 -0.260 0.000 0.781 239 P CB -0.103 31.520 31.700 -0.127 0.000 0.906 240 P HA 0.083 nan 4.420 nan 0.000 0.269 240 P C 0.387 177.649 177.300 -0.064 0.000 1.209 240 P CA 0.115 63.118 63.100 -0.162 0.000 0.776 240 P CB 0.348 31.992 31.700 -0.093 0.000 0.876 241 S N -0.665 115.028 115.700 -0.011 0.000 2.502 241 S HA 0.097 4.540 4.470 -0.044 0.000 0.215 241 S C 0.328 174.938 174.600 0.017 0.000 1.009 241 S CA 0.368 58.569 58.200 0.002 0.000 0.908 241 S CB 0.048 63.255 63.200 0.013 0.000 0.801 241 S HN 0.572 nan 8.310 nan 0.000 0.505 242 D N 0.339 120.756 120.400 0.028 0.000 2.570 242 D HA 0.660 5.273 4.640 -0.044 0.000 0.244 242 D C -0.795 175.529 176.300 0.040 0.000 1.178 242 D CA -0.251 53.772 54.000 0.038 0.000 0.881 242 D CB 2.142 42.975 40.800 0.055 0.000 1.453 242 D HN 0.161 nan 8.370 nan 0.000 0.447 243 S N -0.606 115.117 115.700 0.039 0.000 2.688 243 S HA 0.290 4.733 4.470 -0.044 0.000 0.275 243 S C 0.626 175.244 174.600 0.031 0.000 1.175 243 S CA -0.539 57.680 58.200 0.030 0.000 0.818 243 S CB 0.696 63.906 63.200 0.017 0.000 1.157 243 S HN 0.513 nan 8.310 nan 0.000 0.482 244 c N 1.897 120.502 118.600 0.008 0.000 2.422 244 c HA 0.082 4.625 4.570 -0.044 0.000 0.286 244 c C 2.577 176.679 174.090 0.020 0.000 1.412 244 c CA 1.142 57.473 56.329 0.003 0.000 1.786 244 c CB -1.685 40.785 42.510 -0.066 0.000 1.835 244 c HN 0.936 nan 8.230 nan 0.000 0.533 245 S N -0.122 115.586 115.700 0.014 0.000 2.577 245 S HA 0.283 4.726 4.470 -0.044 0.000 0.219 245 S C 0.848 175.464 174.600 0.026 0.000 0.962 245 S CA 0.226 58.435 58.200 0.016 0.000 0.921 245 S CB -0.079 63.124 63.200 0.005 0.000 0.789 245 S HN 0.540 nan 8.310 nan 0.000 0.497 246 G N 1.612 110.434 108.800 0.036 0.000 2.616 246 G HA2 0.380 4.314 3.960 -0.044 0.000 0.268 246 G HA3 0.380 4.314 3.960 -0.044 0.000 0.268 246 G C 0.922 175.852 174.900 0.050 0.000 1.213 246 G CA -0.037 45.088 45.100 0.042 0.000 0.926 246 G HN 0.414 nan 8.290 nan 0.000 0.523 247 S N -0.968 114.762 115.700 0.050 0.000 2.387 247 S HA -0.173 4.270 4.470 -0.044 0.000 0.226 247 S C 2.478 177.126 174.600 0.080 0.000 1.026 247 S CA 1.631 59.862 58.200 0.052 0.000 0.972 247 S CB -0.617 62.609 63.200 0.043 0.000 0.814 247 S HN 0.967 nan 8.310 nan 0.000 0.477 248 S N 2.244 118.010 115.700 0.110 0.000 2.383 248 S HA 0.021 4.464 4.470 -0.044 0.000 0.227 248 S C 1.887 176.622 174.600 0.225 0.000 1.026 248 S CA 0.808 59.126 58.200 0.196 0.000 0.981 248 S CB -0.723 62.599 63.200 0.203 0.000 0.818 248 S HN 0.417 nan 8.310 nan 0.000 0.472 249 I N 2.367 123.015 120.570 0.130 0.000 2.394 249 I HA -0.040 4.103 4.170 -0.044 0.000 0.251 249 I C 2.755 178.852 176.117 -0.034 0.000 1.136 249 I CA 0.979 62.307 61.300 0.046 0.000 1.425 249 I CB -1.211 36.860 38.000 0.118 0.000 1.079 249 I HN 0.370 nan 8.210 nan 0.000 0.425 250 R N 0.864 121.372 120.500 0.013 0.000 2.117 250 R HA -0.204 4.110 4.340 -0.044 0.000 0.243 250 R C 2.219 178.481 176.300 -0.062 0.000 1.143 250 R CA 1.396 57.488 56.100 -0.014 0.000 0.968 250 R CB -0.223 30.084 30.300 0.012 0.000 0.863 250 R HN 0.400 nan 8.270 nan 0.000 0.444 251 K N 0.246 120.634 120.400 -0.019 0.000 2.057 251 K HA -0.129 4.164 4.320 -0.044 0.000 0.206 251 K C 2.040 178.519 176.600 -0.202 0.000 1.050 251 K CA 0.895 57.184 56.287 0.004 0.000 0.935 251 K CB -0.182 32.449 32.500 0.217 0.000 0.715 251 K HN 0.035 nan 8.250 nan 0.000 0.439 252 L N 1.979 122.854 121.223 -0.580 0.000 2.056 252 L HA -0.147 4.166 4.340 -0.044 0.000 0.207 252 L C 2.167 178.586 176.870 -0.750 0.000 1.078 252 L CA 1.825 56.021 54.840 -1.073 0.000 0.749 252 L CB -0.344 40.814 42.059 -1.502 0.000 0.901 252 L HN -0.004 nan 8.230 nan 0.000 0.433 253 K N -1.223 118.811 120.400 -0.610 0.000 2.097 253 K HA -0.180 4.113 4.320 -0.044 0.000 0.206 253 K C 2.331 178.758 176.600 -0.289 0.000 1.049 253 K CA 1.362 57.354 56.287 -0.491 0.000 0.933 253 K CB -0.212 32.175 32.500 -0.187 0.000 0.717 253 K HN 0.423 nan 8.250 nan 0.000 0.442 254 S N 0.829 116.401 115.700 -0.214 0.000 2.359 254 S HA -0.146 4.297 4.470 -0.044 0.000 0.224 254 S C 1.897 176.401 174.600 -0.159 0.000 1.035 254 S CA 1.369 59.484 58.200 -0.141 0.000 1.018 254 S CB -0.236 62.908 63.200 -0.093 0.000 0.876 254 S HN 0.330 nan 8.310 nan 0.000 0.448 255 I N 1.106 121.549 120.570 -0.211 0.000 2.179 255 I HA -0.191 3.952 4.170 -0.044 0.000 0.242 255 I C 2.146 178.134 176.117 -0.215 0.000 1.088 255 I CA 1.206 62.385 61.300 -0.202 0.000 1.357 255 I CB -0.341 37.518 38.000 -0.235 0.000 1.051 255 I HN 0.306 nan 8.210 nan 0.000 0.409 256 L N -0.060 120.990 121.223 -0.287 0.000 2.156 256 L HA -0.176 4.137 4.340 -0.044 0.000 0.208 256 L C 2.030 178.810 176.870 -0.150 0.000 1.095 256 L CA 0.930 55.624 54.840 -0.243 0.000 0.770 256 L CB -0.687 41.173 42.059 -0.331 0.000 0.914 256 L HN 0.214 nan 8.230 nan 0.000 0.439 257 D N 0.486 120.804 120.400 -0.137 0.000 2.144 257 D HA -0.133 4.480 4.640 -0.044 0.000 0.199 257 D C 2.170 178.428 176.300 -0.070 0.000 0.984 257 D CA 1.503 55.454 54.000 -0.081 0.000 0.834 257 D CB -0.248 40.511 40.800 -0.069 0.000 0.955 257 D HN 0.323 nan 8.370 nan 0.000 0.465 258 G N -0.062 108.689 108.800 -0.082 0.000 2.534 258 G HA2 -0.177 3.756 3.960 -0.044 0.000 0.217 258 G HA3 -0.177 3.756 3.960 -0.044 0.000 0.217 258 G C 1.568 176.428 174.900 -0.067 0.000 1.128 258 G CA 0.064 45.123 45.100 -0.068 0.000 0.784 258 G HN 0.098 nan 8.290 nan 0.000 0.542 259 R N 0.239 120.690 120.500 -0.082 0.000 2.317 259 R HA 0.086 4.399 4.340 -0.044 0.000 0.208 259 R C 0.449 176.716 176.300 -0.056 0.000 0.914 259 R CA -0.162 55.893 56.100 -0.075 0.000 1.060 259 R CB -0.382 29.858 30.300 -0.101 0.000 1.015 259 R HN 0.222 nan 8.270 nan 0.000 0.498 260 N N 0.340 119.010 118.700 -0.050 0.000 2.735 260 N HA -0.144 4.569 4.740 -0.044 0.000 0.248 260 N C -0.981 174.513 175.510 -0.028 0.000 1.083 260 N CA 0.659 53.689 53.050 -0.033 0.000 0.703 260 N CB -1.416 37.056 38.487 -0.025 0.000 1.005 260 N HN -0.032 nan 8.380 nan 0.000 0.550 261 V N 0.869 120.760 119.914 -0.038 0.000 2.370 261 V HA 0.170 4.263 4.120 -0.044 0.000 0.279 261 V C 0.824 176.924 176.094 0.010 0.000 1.029 261 V CA -0.756 61.530 62.300 -0.024 0.000 0.870 261 V CB 1.615 33.404 31.823 -0.057 0.000 0.984 261 V HN 0.050 nan 8.190 nan 0.000 0.451 262 K N 4.418 124.839 120.400 0.035 0.000 2.382 262 K HA 0.334 4.628 4.320 -0.044 0.000 0.275 262 K C -0.823 175.864 176.600 0.145 0.000 1.009 262 K CA -0.044 56.282 56.287 0.065 0.000 0.970 262 K CB 0.622 33.145 32.500 0.039 0.000 0.934 262 K HN 0.472 nan 8.250 nan 0.000 0.479 263 F N 2.746 122.662 119.950 -0.057 0.000 2.507 263 F HA 0.359 4.872 4.527 -0.024 0.000 0.328 263 F C -0.747 175.004 175.800 -0.082 0.000 1.136 263 F CA -1.007 56.949 58.000 -0.073 0.000 0.930 263 F CB 1.237 40.183 39.000 -0.090 0.000 1.166 263 F HN 0.352 nan 8.300 nan 0.000 0.436 264 R N 4.663 124.871 120.500 -0.488 0.000 2.562 264 R HA 0.638 4.952 4.340 -0.044 0.000 0.298 264 R C -1.552 174.143 176.300 -1.009 0.000 0.961 264 R CA -0.782 54.944 56.100 -0.622 0.000 0.881 264 R CB 1.862 31.954 30.300 -0.347 0.000 1.159 264 R HN 0.707 nan 8.270 nan 0.000 0.450 265 c N 4.343 122.382 118.600 -0.935 0.000 2.369 265 c HA 0.674 5.217 4.570 -0.044 0.000 0.322 265 c C -1.183 172.583 174.090 -0.539 0.000 1.258 265 c CA -0.587 55.271 56.329 -0.784 0.000 1.487 265 c CB 0.737 42.824 42.510 -0.704 0.000 2.165 265 c HN 0.763 nan 8.230 nan 0.000 0.483 266 M N 5.944 125.195 119.600 -0.582 0.000 2.395 266 M HA 0.560 5.014 4.480 -0.044 0.000 0.307 266 M C -0.500 175.662 176.300 -0.229 0.000 1.091 266 M CA 0.030 55.032 55.300 -0.495 0.000 0.919 266 M CB 1.891 33.906 32.600 -0.976 0.000 1.662 266 M HN 0.852 nan 8.290 nan 0.000 0.440 267 D N -0.077 120.273 120.400 -0.082 0.000 2.798 267 D HA 0.436 5.049 4.640 -0.044 0.000 0.308 267 D C -0.516 175.832 176.300 0.081 0.000 1.187 267 D CA -0.705 53.303 54.000 0.014 0.000 1.033 267 D CB 0.255 41.055 40.800 -0.001 0.000 1.445 267 D HN 0.495 nan 8.370 nan 0.000 0.550 268 N N -1.181 117.593 118.700 0.123 0.000 2.714 268 N HA -0.150 4.563 4.740 -0.044 0.000 0.253 268 N C -1.099 174.541 175.510 0.217 0.000 1.024 268 N CA 1.089 54.247 53.050 0.180 0.000 0.726 268 N CB -1.580 36.966 38.487 0.099 0.000 0.908 268 N HN 0.628 nan 8.380 nan 0.000 0.542 269 L N -2.365 118.968 121.223 0.183 0.000 2.434 269 L HA 0.826 5.139 4.340 -0.044 0.000 0.260 269 L C 0.231 176.875 176.870 -0.377 0.000 0.983 269 L CA -0.786 54.076 54.840 0.036 0.000 0.820 269 L CB 1.878 44.010 42.059 0.122 0.000 1.361 269 L HN 0.132 nan 8.230 nan 0.000 0.410 270 S N 1.177 116.606 115.700 -0.451 0.000 2.693 270 S HA 0.385 4.828 4.470 -0.044 0.000 0.276 270 S C 0.988 175.453 174.600 -0.225 0.000 1.192 270 S CA -0.261 57.559 58.200 -0.635 0.000 0.994 270 S CB 1.619 64.621 63.200 -0.330 0.000 1.012 270 S HN 0.987 nan 8.310 nan 0.000 0.550 271 R N 0.439 120.843 120.500 -0.160 0.000 2.113 271 R HA -0.202 4.111 4.340 -0.044 0.000 0.244 271 R C 1.030 177.352 176.300 0.037 0.000 1.142 271 R CA 2.374 58.464 56.100 -0.017 0.000 0.953 271 R CB -0.785 29.509 30.300 -0.009 0.000 0.860 271 R HN 0.770 nan 8.270 nan 0.000 0.438 272 D N 0.237 120.638 120.400 0.001 0.000 2.097 272 D HA -0.156 4.457 4.640 -0.044 0.000 0.195 272 D C 2.108 178.416 176.300 0.014 0.000 0.989 272 D CA 1.389 55.395 54.000 0.010 0.000 0.827 272 D CB -0.255 40.548 40.800 0.005 0.000 0.966 272 D HN 0.446 nan 8.370 nan 0.000 0.456 273 Q N -0.738 119.073 119.800 0.018 0.000 2.124 273 Q HA -0.139 4.174 4.340 -0.044 0.000 0.202 273 Q C 2.014 178.040 176.000 0.043 0.000 0.977 273 Q CA 0.714 56.535 55.803 0.030 0.000 0.850 273 Q CB -0.187 28.578 28.738 0.046 0.000 0.901 273 Q HN 0.264 nan 8.270 nan 0.000 0.429 274 F N 1.175 121.056 119.950 -0.114 0.000 2.146 274 F HA -0.033 4.467 4.527 -0.044 0.000 0.298 274 F C 0.924 176.650 175.800 -0.123 0.000 1.096 274 F CA 0.765 58.652 58.000 -0.188 0.000 1.275 274 F CB -0.052 38.816 39.000 -0.220 0.000 1.008 274 F HN -0.118 nan 8.300 nan 0.000 0.480 275 L N 0.000 121.158 121.223 -0.108 0.000 2.949 275 L HA 0.000 4.313 4.340 -0.044 0.000 0.249 275 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 275 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 275 L HN 0.000 nan 8.230 nan 0.000 0.502