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 3ghh_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 0.000 176.769 176.870 -0.169 0.000 1.165 39 L CA 0.000 54.674 54.840 -0.277 0.000 0.813 39 L CB 0.000 41.934 42.059 -0.208 0.000 0.961 40 N N 2.653 121.170 118.700 -0.305 0.000 2.320 40 N HA 0.080 4.809 4.740 -0.018 0.000 0.237 40 N C 1.367 176.782 175.510 -0.159 0.000 1.129 40 N CA -0.046 52.965 53.050 -0.064 0.000 0.854 40 N CB 0.317 38.804 38.487 0.001 0.000 1.083 40 N HN 0.633 nan 8.380 nan 0.000 0.504 41 R N -0.456 119.831 120.500 -0.355 0.000 2.148 41 R HA -0.033 4.296 4.340 -0.018 0.000 0.223 41 R C -0.241 175.799 176.300 -0.433 0.000 1.088 41 R CA 0.239 56.053 56.100 -0.476 0.000 0.985 41 R CB -0.159 29.728 30.300 -0.689 0.000 0.880 41 R HN 0.154 nan 8.270 nan 0.000 0.451 42 W N 0.517 121.787 121.300 -0.050 0.000 2.129 42 W HA 0.204 4.854 4.660 -0.017 0.000 0.349 42 W C 1.587 178.051 176.519 -0.091 0.000 1.279 42 W CA -0.825 56.506 57.345 -0.024 0.000 1.306 42 W CB 0.308 29.799 29.460 0.051 0.000 1.140 42 W HN -0.027 nan 8.180 nan 0.000 0.613 43 H N 0.767 120.008 119.070 0.285 0.000 2.544 43 H HA 0.100 4.645 4.556 -0.017 0.000 0.269 43 H C 0.934 176.332 175.328 0.115 0.000 0.970 43 H CA 0.572 56.705 56.048 0.141 0.000 1.219 43 H CB 0.041 29.851 29.762 0.080 0.000 1.421 43 H HN 0.443 nan 8.280 nan 0.000 0.555 44 G N 0.374 109.320 108.800 0.245 0.000 2.425 44 G HA2 0.445 4.394 3.960 -0.018 0.000 0.302 44 G HA3 0.445 4.394 3.960 -0.018 0.000 0.302 44 G C -0.185 174.793 174.900 0.130 0.000 1.159 44 G CA -0.093 45.094 45.100 0.145 0.000 0.865 44 G HN 0.317 nan 8.290 nan 0.000 0.515 45 A N 0.517 123.391 122.820 0.090 0.000 2.561 45 A HA 0.511 4.821 4.320 -0.018 0.000 0.234 45 A C 1.324 178.953 177.584 0.076 0.000 1.055 45 A CA 0.601 52.684 52.037 0.076 0.000 0.756 45 A CB -0.194 18.837 19.000 0.052 0.000 0.986 45 A HN 1.423 nan 8.150 nan 0.000 0.505 46 G N 1.168 110.020 108.800 0.087 0.000 2.647 46 G HA2 0.387 4.336 3.960 -0.018 0.000 0.271 46 G HA3 0.387 4.336 3.960 -0.018 0.000 0.271 46 G C 0.416 175.344 174.900 0.047 0.000 1.300 46 G CA 0.098 45.256 45.100 0.095 0.000 0.997 46 G HN 0.922 nan 8.290 nan 0.000 0.533 47 S N -0.838 114.890 115.700 0.046 0.000 2.568 47 S HA 0.208 4.667 4.470 -0.018 0.000 0.282 47 S C 0.748 175.378 174.600 0.050 0.000 1.338 47 S CA -0.169 58.040 58.200 0.016 0.000 1.045 47 S CB 0.670 63.880 63.200 0.017 0.000 0.873 47 S HN 0.617 nan 8.310 nan 0.000 0.516 48 T N 3.524 118.131 114.554 0.089 0.000 2.831 48 T HA 0.243 4.582 4.350 -0.018 0.000 0.291 48 T C 0.608 175.393 174.700 0.140 0.000 0.981 48 T CA -0.169 62.013 62.100 0.136 0.000 1.174 48 T CB 0.060 69.069 68.868 0.235 0.000 0.929 48 T HN 0.734 nan 8.240 nan 0.000 0.532 49 A N 3.690 126.559 122.820 0.083 0.000 2.498 49 A HA 0.375 4.684 4.320 -0.018 0.000 0.239 49 A C 0.985 178.617 177.584 0.080 0.000 1.068 49 A CA -0.483 51.595 52.037 0.067 0.000 0.766 49 A CB -0.075 18.939 19.000 0.023 0.000 1.003 49 A HN 0.940 nan 8.150 nan 0.000 0.497 50 D N -0.262 120.184 120.400 0.076 0.000 3.077 50 D HA -0.233 4.396 4.640 -0.018 0.000 0.212 50 D C 0.380 176.712 176.300 0.053 0.000 1.125 50 D CA 1.407 55.435 54.000 0.047 0.000 0.970 50 D CB -1.874 38.934 40.800 0.013 0.000 1.110 50 D HN 0.632 nan 8.370 nan 0.000 0.419 51 F N 1.237 121.167 119.950 -0.033 0.000 2.085 51 F HA -0.323 4.193 4.527 -0.019 0.000 0.299 51 F C 2.418 178.142 175.800 -0.127 0.000 1.096 51 F CA 2.634 60.588 58.000 -0.077 0.000 1.227 51 F CB -0.173 38.799 39.000 -0.047 0.000 0.983 51 F HN 0.090 nan 8.300 nan 0.000 0.482 52 Q N 0.062 119.832 119.800 -0.050 0.000 2.084 52 Q HA -0.253 4.076 4.340 -0.018 0.000 0.202 52 Q C 2.342 178.228 176.000 -0.191 0.000 0.978 52 Q CA 1.934 57.641 55.803 -0.160 0.000 0.844 52 Q CB -0.397 28.329 28.738 -0.020 0.000 0.898 52 Q HN 0.575 nan 8.270 nan 0.000 0.426 53 K N 0.990 121.321 120.400 -0.115 0.000 2.057 53 K HA -0.150 4.159 4.320 -0.018 0.000 0.207 53 K C 1.880 178.399 176.600 -0.136 0.000 1.049 53 K CA 1.317 57.547 56.287 -0.095 0.000 0.931 53 K CB -0.198 32.272 32.500 -0.051 0.000 0.714 53 K HN 0.140 nan 8.250 nan 0.000 0.440 54 I N 1.169 121.628 120.570 -0.185 0.000 2.252 54 I HA -0.241 3.918 4.170 -0.018 0.000 0.245 54 I C 2.245 178.197 176.117 -0.275 0.000 1.102 54 I CA 0.583 61.763 61.300 -0.200 0.000 1.385 54 I CB -0.201 37.682 38.000 -0.195 0.000 1.064 54 I HN 0.181 nan 8.210 nan 0.000 0.414 55 I N 0.770 121.062 120.570 -0.462 0.000 2.226 55 I HA -0.315 3.845 4.170 -0.018 0.000 0.245 55 I C 2.621 178.613 176.117 -0.207 0.000 1.100 55 I CA 1.650 62.680 61.300 -0.450 0.000 1.374 55 I CB -1.360 36.210 38.000 -0.717 0.000 1.057 55 I HN 0.462 nan 8.210 nan 0.000 0.413 56 Q N 1.088 120.789 119.800 -0.165 0.000 2.079 56 Q HA -0.214 4.115 4.340 -0.018 0.000 0.200 56 Q C 1.980 177.960 176.000 -0.034 0.000 0.974 56 Q CA 1.577 57.335 55.803 -0.077 0.000 0.840 56 Q CB -0.022 28.677 28.738 -0.065 0.000 0.898 56 Q HN 0.528 nan 8.270 nan 0.000 0.430 57 E N 0.249 120.424 120.200 -0.041 0.000 2.051 57 E HA -0.170 4.169 4.350 -0.018 0.000 0.192 57 E C 2.248 178.881 176.600 0.055 0.000 0.991 57 E CA 1.128 57.528 56.400 0.000 0.000 0.799 57 E CB 0.033 29.726 29.700 -0.013 0.000 0.748 57 E HN 0.330 nan 8.360 nan 0.000 0.449 58 R N -0.040 120.492 120.500 0.054 0.000 2.115 58 R HA -0.095 4.234 4.340 -0.018 0.000 0.230 58 R C 2.539 179.012 176.300 0.287 0.000 1.111 58 R CA 0.982 57.208 56.100 0.209 0.000 0.976 58 R CB -0.536 29.805 30.300 0.067 0.000 0.870 58 R HN 0.270 nan 8.270 nan 0.000 0.445 59 c N 1.214 119.898 118.600 0.141 0.000 2.453 59 c HA -0.108 4.451 4.570 -0.018 0.000 0.277 59 c C 1.986 176.157 174.090 0.135 0.000 1.262 59 c CA 0.990 57.399 56.329 0.133 0.000 1.718 59 c CB -0.706 41.841 42.510 0.061 0.000 2.031 59 c HN 0.459 nan 8.230 nan 0.000 0.480 60 D N 0.155 120.609 120.400 0.090 0.000 2.104 60 D HA -0.117 4.512 4.640 -0.018 0.000 0.194 60 D C 2.275 178.620 176.300 0.075 0.000 0.994 60 D CA 2.071 56.112 54.000 0.068 0.000 0.830 60 D CB -0.882 39.943 40.800 0.042 0.000 0.959 60 D HN 0.493 nan 8.370 nan 0.000 0.452 61 T N 0.052 114.668 114.554 0.104 0.000 2.684 61 T HA -0.214 4.125 4.350 -0.018 0.000 0.267 61 T C 1.832 176.543 174.700 0.019 0.000 1.036 61 T CA 1.154 63.304 62.100 0.083 0.000 1.148 61 T CB -0.542 68.421 68.868 0.159 0.000 0.863 61 T HN 0.222 nan 8.240 nan 0.000 0.436 62 Y N 2.101 122.350 120.300 -0.085 0.000 2.133 62 Y HA -0.200 4.339 4.550 -0.018 0.000 0.287 62 Y C 2.880 178.711 175.900 -0.115 0.000 1.134 62 Y CA 1.942 59.904 58.100 -0.229 0.000 1.133 62 Y CB -0.563 37.761 38.460 -0.225 0.000 0.987 62 Y HN 0.318 nan 8.280 nan 0.000 0.502 63 T N -2.192 112.450 114.554 0.146 0.000 2.995 63 T HA -0.114 4.225 4.350 -0.018 0.000 0.269 63 T C 1.422 176.115 174.700 -0.012 0.000 1.091 63 T CA 1.588 63.739 62.100 0.086 0.000 1.128 63 T CB -0.164 68.772 68.868 0.114 0.000 0.891 63 T HN 0.504 nan 8.240 nan 0.000 0.492 64 Q N 0.467 120.252 119.800 -0.025 0.000 2.423 64 Q HA 0.129 4.458 4.340 -0.018 0.000 0.231 64 Q C 2.396 178.358 176.000 -0.065 0.000 0.894 64 Q CA 1.206 56.989 55.803 -0.034 0.000 0.938 64 Q CB 0.584 29.316 28.738 -0.010 0.000 1.079 64 Q HN 0.748 nan 8.270 nan 0.000 0.552 65 T N -2.547 111.952 114.554 -0.092 0.000 2.964 65 T HA 0.191 4.530 4.350 -0.018 0.000 0.249 65 T C 1.626 176.228 174.700 -0.164 0.000 1.000 65 T CA -0.127 61.913 62.100 -0.100 0.000 0.992 65 T CB 0.298 69.130 68.868 -0.061 0.000 1.087 65 T HN -0.066 nan 8.240 nan 0.000 0.489 66 I N 0.728 121.129 120.570 -0.280 0.000 2.499 66 I HA 0.391 4.550 4.170 -0.018 0.000 0.243 66 I C 1.480 177.333 176.117 -0.441 0.000 1.085 66 I CA 0.638 61.700 61.300 -0.396 0.000 1.422 66 I CB -0.457 37.161 38.000 -0.636 0.000 1.165 66 I HN 0.186 nan 8.210 nan 0.000 0.440 67 R N 1.070 121.201 120.500 -0.615 0.000 2.687 67 R HA 0.329 4.659 4.340 -0.018 0.000 0.264 67 R C -2.668 173.466 176.300 -0.276 0.000 1.715 67 R CA -1.428 54.391 56.100 -0.470 0.000 1.633 67 R CB 0.749 30.657 30.300 -0.652 0.000 1.353 67 R HN -0.018 nan 8.270 nan 0.000 0.653 68 P HA 0.087 nan 4.420 nan 0.000 0.265 68 P C 0.068 177.344 177.300 -0.041 0.000 1.193 68 P CA 0.155 63.208 63.100 -0.078 0.000 0.765 68 P CB 1.164 32.825 31.700 -0.065 0.000 0.823 69 G N 0.744 109.543 108.800 -0.002 0.000 2.537 69 G HA2 0.302 4.252 3.960 -0.018 0.000 0.297 69 G HA3 0.302 4.252 3.960 -0.018 0.000 0.297 69 G C 1.040 175.945 174.900 0.008 0.000 1.310 69 G CA -0.191 44.919 45.100 0.016 0.000 1.027 69 G HN 0.451 nan 8.290 nan 0.000 0.505 70 S N -1.200 114.507 115.700 0.013 0.000 2.461 70 S HA 0.048 4.507 4.470 -0.018 0.000 0.228 70 S C 1.065 175.671 174.600 0.010 0.000 1.005 70 S CA 0.612 58.817 58.200 0.009 0.000 0.942 70 S CB -0.219 62.988 63.200 0.010 0.000 0.776 70 S HN 0.829 nan 8.310 nan 0.000 0.514 71 R N 0.838 121.348 120.500 0.015 0.000 2.831 71 R HA 0.599 4.928 4.340 -0.018 0.000 0.266 71 R C -1.024 175.288 176.300 0.021 0.000 1.051 71 R CA -0.534 55.575 56.100 0.015 0.000 0.943 71 R CB 0.707 31.017 30.300 0.015 0.000 1.228 71 R HN 0.156 nan 8.270 nan 0.000 0.467 72 S N 0.475 116.187 115.700 0.019 0.000 2.601 72 S HA 0.450 4.909 4.470 -0.018 0.000 0.271 72 S C -0.183 174.435 174.600 0.029 0.000 1.305 72 S CA -0.858 57.356 58.200 0.024 0.000 1.022 72 S CB 0.970 64.180 63.200 0.018 0.000 0.940 72 S HN 0.542 nan 8.310 nan 0.000 0.525 73 R N 1.338 121.861 120.500 0.037 0.000 2.562 73 R HA 0.383 4.713 4.340 -0.018 0.000 0.298 73 R C -0.850 175.470 176.300 0.035 0.000 0.961 73 R CA -0.830 55.293 56.100 0.038 0.000 0.881 73 R CB 1.013 31.343 30.300 0.050 0.000 1.159 73 R HN 0.686 nan 8.270 nan 0.000 0.450 74 N N 1.828 120.545 118.700 0.028 0.000 2.415 74 N HA 0.017 4.746 4.740 -0.018 0.000 0.250 74 N C 0.462 175.988 175.510 0.027 0.000 1.127 74 N CA -0.205 52.860 53.050 0.024 0.000 0.945 74 N CB 0.584 39.083 38.487 0.019 0.000 1.196 74 N HN 0.559 nan 8.380 nan 0.000 0.499 75 c N 2.284 120.901 118.600 0.028 0.000 2.432 75 c HA -0.073 4.486 4.570 -0.018 0.000 0.280 75 c C 2.486 176.588 174.090 0.019 0.000 1.353 75 c CA 0.519 56.865 56.329 0.029 0.000 1.766 75 c CB -0.824 41.705 42.510 0.032 0.000 1.924 75 c HN 0.777 nan 8.230 nan 0.000 0.509 76 Q N 0.920 120.729 119.800 0.014 0.000 2.079 76 Q HA -0.150 4.179 4.340 -0.018 0.000 0.200 76 Q C 2.295 178.304 176.000 0.014 0.000 0.974 76 Q CA 1.843 57.651 55.803 0.008 0.000 0.840 76 Q CB -0.229 28.512 28.738 0.005 0.000 0.898 76 Q HN 0.634 nan 8.270 nan 0.000 0.430 77 A N 0.739 123.570 122.820 0.018 0.000 1.902 77 A HA -0.157 4.152 4.320 -0.018 0.000 0.217 77 A C 1.997 179.601 177.584 0.034 0.000 1.181 77 A CA 1.297 53.347 52.037 0.022 0.000 0.623 77 A CB -0.646 18.366 19.000 0.020 0.000 0.818 77 A HN 0.494 nan 8.150 nan 0.000 0.443 78 I N -0.980 119.613 120.570 0.039 0.000 2.179 78 I HA -0.261 3.898 4.170 -0.018 0.000 0.242 78 I C 2.736 178.912 176.117 0.098 0.000 1.088 78 I CA 1.761 63.095 61.300 0.057 0.000 1.357 78 I CB -0.307 37.724 38.000 0.051 0.000 1.051 78 I HN 0.392 nan 8.210 nan 0.000 0.409 79 R N 0.922 121.463 120.500 0.068 0.000 2.081 79 R HA -0.212 4.117 4.340 -0.018 0.000 0.235 79 R C 2.260 178.606 176.300 0.077 0.000 1.131 79 R CA 1.610 57.746 56.100 0.060 0.000 0.960 79 R CB -0.155 30.132 30.300 -0.021 0.000 0.856 79 R HN 0.424 nan 8.270 nan 0.000 0.436 80 Q N -0.307 119.520 119.800 0.045 0.000 2.084 80 Q HA -0.135 4.194 4.340 -0.018 0.000 0.202 80 Q C 2.121 178.150 176.000 0.047 0.000 0.978 80 Q CA 1.790 57.609 55.803 0.028 0.000 0.844 80 Q CB -0.103 28.642 28.738 0.010 0.000 0.898 80 Q HN 0.465 nan 8.270 nan 0.000 0.426 81 A N 0.213 123.075 122.820 0.071 0.000 1.930 81 A HA -0.158 4.152 4.320 -0.018 0.000 0.217 81 A C 1.829 179.497 177.584 0.140 0.000 1.175 81 A CA 0.803 52.883 52.037 0.072 0.000 0.627 81 A CB -0.782 18.250 19.000 0.054 0.000 0.815 81 A HN 0.433 nan 8.150 nan 0.000 0.443 82 F N -0.114 119.863 119.950 0.045 0.000 2.069 82 F HA -0.261 4.256 4.527 -0.018 0.000 0.298 82 F C 2.543 178.417 175.800 0.122 0.000 1.113 82 F CA 1.538 59.598 58.000 0.099 0.000 1.214 82 F CB -0.044 38.962 39.000 0.010 0.000 0.978 82 F HN 0.118 nan 8.300 nan 0.000 0.474 83 M N -0.350 119.405 119.600 0.258 0.000 2.080 83 M HA -0.214 4.255 4.480 -0.018 0.000 0.260 83 M C 2.272 178.377 176.300 -0.325 0.000 1.068 83 M CA 1.508 56.735 55.300 -0.122 0.000 1.109 83 M CB -1.575 30.956 32.600 -0.115 0.000 1.342 83 M HN 0.028 nan 8.290 nan 0.000 0.405 84 S N 0.846 116.467 115.700 -0.131 0.000 2.442 84 S HA -0.018 4.442 4.470 -0.018 0.000 0.236 84 S C 2.063 176.571 174.600 -0.153 0.000 1.007 84 S CA 1.002 59.116 58.200 -0.144 0.000 0.965 84 S CB -0.386 62.775 63.200 -0.066 0.000 0.773 84 S HN 0.563 nan 8.310 nan 0.000 0.504 85 A N 1.136 123.903 122.820 -0.088 0.000 1.933 85 A HA -0.038 4.271 4.320 -0.018 0.000 0.218 85 A C 1.800 179.231 177.584 -0.255 0.000 1.175 85 A CA 1.666 53.620 52.037 -0.138 0.000 0.628 85 A CB -0.515 18.375 19.000 -0.183 0.000 0.814 85 A HN 0.734 nan 8.150 nan 0.000 0.444 86 F N -3.073 116.617 119.950 -0.433 0.000 2.819 86 F HA 0.482 4.999 4.527 -0.017 0.000 0.325 86 F C 0.161 175.700 175.800 -0.436 0.000 1.041 86 F CA -1.171 56.311 58.000 -0.864 0.000 1.184 86 F CB 0.191 38.660 39.000 -0.886 0.000 1.019 86 F HN -0.167 nan 8.300 nan 0.000 0.590 87 I N 2.394 122.423 120.570 -0.902 0.000 2.752 87 I HA -0.014 4.145 4.170 -0.018 0.000 0.287 87 I C 1.586 177.557 176.117 -0.243 0.000 1.188 87 I CA 0.798 61.747 61.300 -0.585 0.000 1.427 87 I CB 0.554 38.217 38.000 -0.562 0.000 1.365 87 I HN 0.563 nan 8.210 nan 0.000 0.585 88 S N 3.305 118.936 115.700 -0.115 0.000 3.561 88 S HA -0.181 4.278 4.470 -0.018 0.000 0.318 88 S C 0.104 174.706 174.600 0.003 0.000 1.181 88 S CA 1.153 59.332 58.200 -0.035 0.000 0.916 88 S CB -0.815 62.356 63.200 -0.047 0.000 0.966 88 S HN 0.737 nan 8.310 nan 0.000 0.550 89 K N 0.716 121.133 120.400 0.028 0.000 2.328 89 K HA 0.345 4.654 4.320 -0.018 0.000 0.246 89 K C -0.711 176.005 176.600 0.193 0.000 0.955 89 K CA -0.982 55.368 56.287 0.106 0.000 0.817 89 K CB 0.736 33.306 32.500 0.117 0.000 1.208 89 K HN 0.159 nan 8.250 nan 0.000 0.432 90 D N 3.553 124.076 120.400 0.204 0.000 2.426 90 D HA -0.013 4.616 4.640 -0.018 0.000 0.261 90 D C -1.418 175.038 176.300 0.259 0.000 1.245 90 D CA -1.420 52.711 54.000 0.217 0.000 0.917 90 D CB 0.903 41.803 40.800 0.167 0.000 1.123 90 D HN 0.190 nan 8.370 nan 0.000 0.508 91 P HA -0.067 nan 4.420 nan 0.000 0.231 91 P C 0.682 177.923 177.300 -0.098 0.000 1.158 91 P CA 0.384 63.553 63.100 0.116 0.000 0.763 91 P CB 0.198 31.812 31.700 -0.143 0.000 0.805 92 c N -0.258 118.300 118.600 -0.070 0.000 2.881 92 c HA 0.296 4.855 4.570 -0.018 0.000 0.290 92 c C 1.415 175.471 174.090 -0.057 0.000 1.362 92 c CA -0.188 56.078 56.329 -0.104 0.000 1.757 92 c CB -0.697 41.786 42.510 -0.046 0.000 2.265 92 c HN 0.133 nan 8.230 nan 0.000 0.600 93 K N 1.165 121.536 120.400 -0.048 0.000 2.537 93 K HA 0.306 4.616 4.320 -0.018 0.000 0.206 93 K C 0.462 176.975 176.600 -0.145 0.000 1.041 93 K CA 0.036 56.299 56.287 -0.040 0.000 1.090 93 K CB 0.642 33.169 32.500 0.045 0.000 0.833 93 K HN 0.380 nan 8.250 nan 0.000 0.493 94 A N 1.801 124.362 122.820 -0.431 0.000 2.498 94 A HA 0.268 4.577 4.320 -0.018 0.000 0.239 94 A C 0.599 178.020 177.584 -0.272 0.000 1.068 94 A CA 0.338 51.925 52.037 -0.751 0.000 0.766 94 A CB 0.011 18.227 19.000 -1.308 0.000 1.003 94 A HN 0.306 nan 8.150 nan 0.000 0.497 95 T N -0.571 113.904 114.554 -0.132 0.000 2.906 95 T HA 0.479 4.818 4.350 -0.018 0.000 0.295 95 T C 0.608 175.348 174.700 0.066 0.000 1.075 95 T CA -0.842 61.248 62.100 -0.018 0.000 1.005 95 T CB 1.485 70.356 68.868 0.005 0.000 1.136 95 T HN 0.569 nan 8.240 nan 0.000 0.498 96 K N 0.419 120.868 120.400 0.082 0.000 2.152 96 K HA -0.147 4.162 4.320 -0.018 0.000 0.206 96 K C 1.779 178.465 176.600 0.142 0.000 1.048 96 K CA 1.684 58.053 56.287 0.136 0.000 0.933 96 K CB -0.151 32.392 32.500 0.071 0.000 0.721 96 K HN 0.628 nan 8.250 nan 0.000 0.447 97 E N 1.102 121.352 120.200 0.084 0.000 2.209 97 E HA -0.168 4.171 4.350 -0.018 0.000 0.196 97 E C 1.423 178.063 176.600 0.067 0.000 0.993 97 E CA 1.111 57.551 56.400 0.067 0.000 0.819 97 E CB -0.123 29.603 29.700 0.044 0.000 0.745 97 E HN 0.220 nan 8.360 nan 0.000 0.477 98 D N -0.664 119.769 120.400 0.056 0.000 2.263 98 D HA -0.154 4.475 4.640 -0.018 0.000 0.208 98 D C 0.669 176.907 176.300 -0.104 0.000 0.971 98 D CA 0.978 54.969 54.000 -0.015 0.000 0.867 98 D CB -0.020 40.798 40.800 0.032 0.000 0.929 98 D HN 0.347 nan 8.370 nan 0.000 0.492 99 Y N 0.432 120.806 120.300 0.125 0.000 2.468 99 Y HA 0.190 4.729 4.550 -0.018 0.000 0.268 99 Y C 1.659 177.570 175.900 0.018 0.000 1.177 99 Y CA -0.424 57.722 58.100 0.076 0.000 1.265 99 Y CB -0.496 38.008 38.460 0.074 0.000 1.103 99 Y HN -0.032 nan 8.280 nan 0.000 0.522 100 N N -0.438 118.340 118.700 0.129 0.000 2.043 100 N HA -0.209 4.520 4.740 -0.018 0.000 0.193 100 N C 1.873 177.417 175.510 0.056 0.000 1.037 100 N CA 1.739 54.834 53.050 0.076 0.000 0.851 100 N CB -0.098 38.420 38.487 0.051 0.000 1.027 100 N HN 0.135 nan 8.380 nan 0.000 0.422 101 S N 0.956 116.686 115.700 0.049 0.000 2.359 101 S HA -0.136 4.323 4.470 -0.018 0.000 0.224 101 S C 1.899 176.520 174.600 0.035 0.000 1.035 101 S CA 0.827 59.048 58.200 0.035 0.000 1.018 101 S CB -0.408 62.808 63.200 0.028 0.000 0.876 101 S HN 0.228 nan 8.310 nan 0.000 0.448 102 L N 1.725 122.978 121.223 0.051 0.000 1.989 102 L HA 0.014 4.344 4.340 -0.018 0.000 0.211 102 L C 2.035 178.901 176.870 -0.006 0.000 1.071 102 L CA 1.588 56.440 54.840 0.020 0.000 0.749 102 L CB -0.567 41.502 42.059 0.017 0.000 0.890 102 L HN 0.354 nan 8.230 nan 0.000 0.431 103 I N -0.712 119.859 120.570 0.002 0.000 2.394 103 I HA -0.282 3.877 4.170 -0.018 0.000 0.251 103 I C 1.794 177.906 176.117 -0.008 0.000 1.136 103 I CA 1.148 62.430 61.300 -0.030 0.000 1.425 103 I CB -0.233 37.744 38.000 -0.039 0.000 1.079 103 I HN 0.406 nan 8.210 nan 0.000 0.425 104 N N 0.613 119.319 118.700 0.009 0.000 2.309 104 N HA -0.132 4.597 4.740 -0.018 0.000 0.182 104 N C 1.605 177.122 175.510 0.012 0.000 1.018 104 N CA 0.966 54.023 53.050 0.012 0.000 0.876 104 N CB -0.273 38.225 38.487 0.017 0.000 0.972 104 N HN 0.256 nan 8.380 nan 0.000 0.434 105 L N -0.027 121.202 121.223 0.011 0.000 2.217 105 L HA 0.136 4.465 4.340 -0.018 0.000 0.211 105 L C 0.472 177.350 176.870 0.012 0.000 1.107 105 L CA 0.615 55.463 54.840 0.013 0.000 0.783 105 L CB -0.719 41.349 42.059 0.015 0.000 0.919 105 L HN 0.043 nan 8.230 nan 0.000 0.442 106 A N -0.811 122.010 122.820 0.002 0.000 3.277 106 A HA 0.538 4.847 4.320 -0.018 0.000 0.281 106 A C -2.550 175.031 177.584 -0.006 0.000 1.179 106 A CA -0.738 51.300 52.037 0.001 0.000 0.879 106 A CB -0.073 18.919 19.000 -0.014 0.000 1.374 106 A HN -0.075 nan 8.150 nan 0.000 0.590 107 P HA 0.249 nan 4.420 nan 0.000 0.271 107 P C -2.488 174.837 177.300 0.041 0.000 1.216 107 P CA -0.953 62.156 63.100 0.015 0.000 0.771 107 P CB 0.371 32.086 31.700 0.025 0.000 0.864 108 P HA 0.078 nan 4.420 nan 0.000 0.225 108 P C -0.467 176.973 177.300 0.233 0.000 1.813 108 P CA 0.248 63.428 63.100 0.132 0.000 1.013 108 P CB -0.095 31.668 31.700 0.104 0.000 1.961 109 T N 0.880 115.525 114.554 0.152 0.000 2.888 109 T HA 0.609 4.948 4.350 -0.018 0.000 0.284 109 T C -0.462 174.302 174.700 0.107 0.000 1.017 109 T CA -0.553 61.611 62.100 0.107 0.000 1.022 109 T CB 1.219 70.122 68.868 0.058 0.000 1.013 109 T HN 0.079 nan 8.240 nan 0.000 0.465 110 V N 1.948 121.895 119.914 0.055 0.000 3.188 110 V HA 0.808 4.917 4.120 -0.018 0.000 0.305 110 V C -2.914 173.191 176.094 0.019 0.000 1.232 110 V CA -2.604 59.732 62.300 0.060 0.000 1.043 110 V CB 0.862 32.745 31.823 0.100 0.000 1.068 110 V HN 0.694 nan 8.190 nan 0.000 0.439 111 P HA 0.198 nan 4.420 nan 0.000 0.266 111 P C -0.050 177.255 177.300 0.009 0.000 1.193 111 P CA -0.103 63.007 63.100 0.017 0.000 0.770 111 P CB 0.035 31.747 31.700 0.020 0.000 0.836 112 c N 1.882 120.489 118.600 0.010 0.000 2.597 112 c HA 0.322 4.881 4.570 -0.018 0.000 0.412 112 c C 1.942 176.048 174.090 0.026 0.000 1.348 112 c CA 1.572 57.910 56.329 0.015 0.000 1.769 112 c CB -1.163 41.358 42.510 0.018 0.000 2.641 112 c HN 1.021 nan 8.230 nan 0.000 0.612 113 G N 2.237 111.061 108.800 0.040 0.000 2.184 113 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.264 113 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.264 113 G C 0.758 175.694 174.900 0.060 0.000 0.975 113 G CA 0.550 45.686 45.100 0.060 0.000 0.642 113 G HN 0.750 nan 8.290 nan 0.000 0.536 114 Q N -0.548 119.276 119.800 0.040 0.000 2.384 114 Q HA 0.146 4.476 4.340 -0.018 0.000 0.207 114 Q C 1.148 177.184 176.000 0.058 0.000 0.904 114 Q CA 0.621 56.450 55.803 0.043 0.000 0.933 114 Q CB 0.358 29.119 28.738 0.037 0.000 1.077 114 Q HN 0.766 nan 8.270 nan 0.000 0.522 115 Q N 0.115 119.931 119.800 0.026 0.000 2.286 115 Q HA 0.284 4.613 4.340 -0.018 0.000 0.257 115 Q C -0.946 175.099 176.000 0.076 0.000 0.941 115 Q CA 0.007 55.781 55.803 -0.048 0.000 0.912 115 Q CB 1.763 30.282 28.738 -0.364 0.000 1.192 115 Q HN -0.147 nan 8.270 nan 0.000 0.410 116 V N 4.624 124.600 119.914 0.102 0.000 2.378 116 V HA 0.411 4.520 4.120 -0.018 0.000 0.288 116 V C -0.793 175.375 176.094 0.124 0.000 1.016 116 V CA -0.589 61.837 62.300 0.211 0.000 0.840 116 V CB 0.346 32.330 31.823 0.268 0.000 0.994 116 V HN 0.610 nan 8.190 nan 0.000 0.431 117 F N 4.625 124.771 119.950 0.326 0.000 2.378 117 F HA 0.735 5.258 4.527 -0.006 0.000 0.325 117 F C 0.294 176.177 175.800 0.137 0.000 1.097 117 F CA -0.205 57.938 58.000 0.238 0.000 1.079 117 F CB 1.292 40.461 39.000 0.281 0.000 1.240 117 F HN 0.600 nan 8.300 nan 0.000 0.519 118 W N -0.364 120.986 121.300 0.083 0.000 3.074 118 W HA 0.662 5.315 4.660 -0.011 0.000 0.332 118 W C -1.981 174.473 176.519 -0.107 0.000 1.253 118 W CA -1.218 56.074 57.345 -0.088 0.000 1.180 118 W CB 1.468 30.879 29.460 -0.082 0.000 1.445 118 W HN 0.437 nan 8.180 nan 0.000 0.573 119 S N 1.601 117.445 115.700 0.241 0.000 2.652 119 S HA 0.344 4.803 4.470 -0.018 0.000 0.273 119 S C -0.349 174.395 174.600 0.240 0.000 1.172 119 S CA -0.442 57.848 58.200 0.150 0.000 1.009 119 S CB 0.693 63.872 63.200 -0.035 0.000 1.094 119 S HN 0.592 nan 8.310 nan 0.000 0.471 120 K N 1.240 121.838 120.400 0.330 0.000 3.281 120 K HA -0.133 4.176 4.320 -0.018 0.000 0.295 120 K C 0.391 177.066 176.600 0.124 0.000 1.233 120 K CA 1.704 58.105 56.287 0.191 0.000 0.866 120 K CB -2.072 30.489 32.500 0.103 0.000 1.265 120 K HN 0.749 nan 8.250 nan 0.000 0.482 121 T N -4.202 110.443 114.554 0.151 0.000 3.541 121 T HA 0.244 4.583 4.350 -0.018 0.000 0.309 121 T C 0.975 175.536 174.700 -0.232 0.000 0.973 121 T CA -0.143 61.945 62.100 -0.021 0.000 0.993 121 T CB 0.606 69.464 68.868 -0.017 0.000 1.206 121 T HN 0.210 nan 8.240 nan 0.000 0.489 122 K N 1.821 121.931 120.400 -0.483 0.000 2.015 122 K HA -0.250 4.059 4.320 -0.018 0.000 0.216 122 K C 2.500 178.879 176.600 -0.368 0.000 1.052 122 K CA 2.657 58.368 56.287 -0.961 0.000 0.937 122 K CB -0.554 31.409 32.500 -0.895 0.000 0.719 122 K HN 0.539 nan 8.250 nan 0.000 0.446 123 E N 1.097 121.166 120.200 -0.220 0.000 2.051 123 E HA -0.187 4.152 4.350 -0.018 0.000 0.192 123 E C 1.866 178.440 176.600 -0.043 0.000 0.991 123 E CA 1.490 57.827 56.400 -0.106 0.000 0.799 123 E CB -1.000 28.651 29.700 -0.082 0.000 0.748 123 E HN 0.388 nan 8.360 nan 0.000 0.449 124 L N 0.686 121.876 121.223 -0.054 0.000 1.970 124 L HA 0.010 4.339 4.340 -0.018 0.000 0.212 124 L C 2.854 179.754 176.870 0.049 0.000 1.071 124 L CA 2.953 57.795 54.840 0.004 0.000 0.751 124 L CB -0.929 41.108 42.059 -0.037 0.000 0.889 124 L HN 0.347 nan 8.230 nan 0.000 0.432 125 A N -1.344 121.441 122.820 -0.058 0.000 1.927 125 A HA -0.293 4.017 4.320 -0.018 0.000 0.220 125 A C 2.251 179.818 177.584 -0.029 0.000 1.185 125 A CA 2.107 54.119 52.037 -0.042 0.000 0.639 125 A CB -1.134 17.752 19.000 -0.190 0.000 0.820 125 A HN 0.773 nan 8.150 nan 0.000 0.451 126 H N -1.816 117.206 119.070 -0.080 0.000 2.436 126 H HA -0.042 4.503 4.556 -0.018 0.000 0.294 126 H C 2.152 177.488 175.328 0.013 0.000 1.048 126 H CA 1.632 57.654 56.048 -0.042 0.000 1.353 126 H CB 0.082 29.768 29.762 -0.126 0.000 1.414 126 H HN 0.597 nan 8.280 nan 0.000 0.536 127 E N 0.801 121.081 120.200 0.133 0.000 2.072 127 E HA -0.145 4.194 4.350 -0.018 0.000 0.190 127 E C 2.072 178.724 176.600 0.088 0.000 0.982 127 E CA 0.596 57.049 56.400 0.088 0.000 0.803 127 E CB -0.408 29.334 29.700 0.069 0.000 0.755 127 E HN 0.356 nan 8.360 nan 0.000 0.453 128 Y N 0.797 121.104 120.300 0.012 0.000 2.030 128 Y HA -0.305 4.234 4.550 -0.017 0.000 0.274 128 Y C 2.136 178.010 175.900 -0.043 0.000 1.153 128 Y CA 2.532 60.616 58.100 -0.026 0.000 1.115 128 Y CB -1.045 37.470 38.460 0.091 0.000 0.969 128 Y HN 0.082 nan 8.280 nan 0.000 0.488 129 A N 0.556 123.358 122.820 -0.029 0.000 1.884 129 A HA -0.349 3.960 4.320 -0.018 0.000 0.219 129 A C 2.356 179.868 177.584 -0.121 0.000 1.197 129 A CA 2.555 54.525 52.037 -0.111 0.000 0.637 129 A CB -1.135 17.883 19.000 0.031 0.000 0.827 129 A HN 0.618 nan 8.150 nan 0.000 0.450 130 K N -0.651 119.727 120.400 -0.036 0.000 2.020 130 K HA -0.221 4.089 4.320 -0.018 0.000 0.212 130 K C 2.316 178.863 176.600 -0.087 0.000 1.050 130 K CA 1.832 58.101 56.287 -0.031 0.000 0.929 130 K CB -0.250 32.256 32.500 0.010 0.000 0.714 130 K HN 0.453 nan 8.250 nan 0.000 0.443 131 R N -0.809 119.620 120.500 -0.119 0.000 2.096 131 R HA -0.120 4.209 4.340 -0.018 0.000 0.235 131 R C 2.427 178.610 176.300 -0.196 0.000 1.127 131 R CA 1.820 57.835 56.100 -0.143 0.000 0.968 131 R CB -0.271 29.943 30.300 -0.144 0.000 0.861 131 R HN 0.239 nan 8.270 nan 0.000 0.440 132 R N 1.076 121.394 120.500 -0.303 0.000 2.334 132 R HA 0.101 4.430 4.340 -0.018 0.000 0.220 132 R C 0.648 176.826 176.300 -0.203 0.000 0.917 132 R CA 0.258 56.170 56.100 -0.313 0.000 1.073 132 R CB -0.783 29.190 30.300 -0.544 0.000 1.056 132 R HN 0.284 nan 8.270 nan 0.000 0.506 133 R N -0.594 119.816 120.500 -0.150 0.000 3.416 133 R HA -0.148 4.181 4.340 -0.018 0.000 0.263 133 R C -0.353 175.904 176.300 -0.072 0.000 1.053 133 R CA 0.899 56.945 56.100 -0.089 0.000 0.705 133 R CB -2.380 27.877 30.300 -0.072 0.000 1.124 133 R HN 0.487 nan 8.270 nan 0.000 0.444 134 L N -0.378 120.793 121.223 -0.087 0.000 2.578 134 L HA 0.612 4.941 4.340 -0.018 0.000 0.259 134 L C 0.669 177.560 176.870 0.036 0.000 1.082 134 L CA -1.173 53.650 54.840 -0.030 0.000 0.843 134 L CB 0.680 42.707 42.059 -0.053 0.000 1.535 134 L HN 0.042 nan 8.230 nan 0.000 0.510 135 M N 0.385 120.042 119.600 0.095 0.000 2.204 135 M HA 0.296 4.765 4.480 -0.018 0.000 0.293 135 M C -0.490 175.943 176.300 0.221 0.000 0.994 135 M CA -0.527 54.870 55.300 0.161 0.000 0.925 135 M CB 2.123 34.840 32.600 0.196 0.000 1.577 135 M HN 0.669 nan 8.290 nan 0.000 0.439 136 T N -0.821 113.829 114.554 0.160 0.000 2.824 136 T HA 0.331 4.671 4.350 -0.018 0.000 0.277 136 T C 0.838 175.468 174.700 -0.117 0.000 0.975 136 T CA -0.882 61.273 62.100 0.093 0.000 0.966 136 T CB 1.026 69.910 68.868 0.027 0.000 1.054 136 T HN 0.611 nan 8.240 nan 0.000 0.533 137 L N 0.541 121.438 121.223 -0.542 0.000 2.129 137 L HA -0.015 4.314 4.340 -0.018 0.000 0.212 137 L C 2.101 178.930 176.870 -0.068 0.000 1.087 137 L CA 1.879 56.249 54.840 -0.782 0.000 0.757 137 L CB -1.194 40.499 42.059 -0.609 0.000 0.896 137 L HN 0.752 nan 8.230 nan 0.000 0.434 138 E N -0.473 119.863 120.200 0.227 0.000 2.511 138 E HA -0.073 4.266 4.350 -0.018 0.000 0.196 138 E C 1.136 177.952 176.600 0.360 0.000 1.066 138 E CA 0.586 57.206 56.400 0.367 0.000 0.871 138 E CB -0.211 29.756 29.700 0.446 0.000 0.863 138 E HN 0.535 nan 8.360 nan 0.000 0.520 139 D N -0.206 120.364 120.400 0.284 0.000 2.369 139 D HA -0.003 4.626 4.640 -0.018 0.000 0.211 139 D C 0.449 176.950 176.300 0.336 0.000 1.077 139 D CA 0.317 54.512 54.000 0.324 0.000 0.842 139 D CB 0.285 41.234 40.800 0.250 0.000 0.947 139 D HN 0.199 nan 8.370 nan 0.000 0.509 140 T N -1.612 113.058 114.554 0.192 0.000 2.849 140 T HA 0.206 4.545 4.350 -0.018 0.000 0.284 140 T C 1.558 176.134 174.700 -0.206 0.000 1.004 140 T CA -0.695 61.468 62.100 0.104 0.000 1.021 140 T CB 1.756 70.660 68.868 0.060 0.000 1.013 140 T HN -0.071 nan 8.240 nan 0.000 0.527 141 L N 0.876 121.802 121.223 -0.495 0.000 1.989 141 L HA -0.036 4.294 4.340 -0.018 0.000 0.211 141 L C 2.521 179.187 176.870 -0.339 0.000 1.071 141 L CA 1.502 55.771 54.840 -0.951 0.000 0.749 141 L CB -0.486 41.269 42.059 -0.508 0.000 0.890 141 L HN 0.733 nan 8.230 nan 0.000 0.431 142 L N -0.764 120.379 121.223 -0.134 0.000 2.093 142 L HA -0.097 4.232 4.340 -0.018 0.000 0.208 142 L C 2.608 179.552 176.870 0.122 0.000 1.085 142 L CA 1.056 55.898 54.840 0.005 0.000 0.755 142 L CB -1.139 40.898 42.059 -0.038 0.000 0.904 142 L HN 0.424 nan 8.230 nan 0.000 0.435 143 G N -0.956 107.909 108.800 0.107 0.000 2.418 143 G HA2 -0.340 3.610 3.960 -0.018 0.000 0.217 143 G HA3 -0.340 3.610 3.960 -0.018 0.000 0.217 143 G C 1.496 176.616 174.900 0.366 0.000 1.158 143 G CA 0.610 45.895 45.100 0.309 0.000 0.771 143 G HN 0.331 nan 8.290 nan 0.000 0.545 144 Y N 1.207 121.565 120.300 0.097 0.000 2.181 144 Y HA -0.026 4.513 4.550 -0.019 0.000 0.288 144 Y C 2.619 178.568 175.900 0.081 0.000 1.146 144 Y CA 1.235 59.393 58.100 0.096 0.000 1.164 144 Y CB -0.176 38.314 38.460 0.052 0.000 0.982 144 Y HN 0.085 nan 8.280 nan 0.000 0.515 145 L N -0.421 120.863 121.223 0.102 0.000 2.012 145 L HA -0.259 4.071 4.340 -0.018 0.000 0.210 145 L C 2.561 179.399 176.870 -0.053 0.000 1.073 145 L CA 1.606 56.440 54.840 -0.009 0.000 0.748 145 L CB -0.998 41.093 42.059 0.052 0.000 0.891 145 L HN 0.371 nan 8.230 nan 0.000 0.431 146 A N -1.527 121.353 122.820 0.100 0.000 2.147 146 A HA -0.047 4.262 4.320 -0.018 0.000 0.211 146 A C 0.636 178.520 177.584 0.500 0.000 1.160 146 A CA -0.161 51.976 52.037 0.168 0.000 0.781 146 A CB -0.291 18.665 19.000 -0.073 0.000 0.842 146 A HN 0.286 nan 8.150 nan 0.000 0.475 147 D N 0.073 120.747 120.400 0.457 0.000 2.520 147 D HA 0.316 4.945 4.640 -0.018 0.000 0.243 147 D C 1.382 177.818 176.300 0.227 0.000 1.160 147 D CA 1.786 56.022 54.000 0.393 0.000 0.877 147 D CB 0.025 40.932 40.800 0.178 0.000 1.150 147 D HN 0.577 nan 8.370 nan 0.000 0.494 148 G N 2.772 111.712 108.800 0.234 0.000 2.162 148 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.260 148 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.260 148 G C 0.329 175.345 174.900 0.194 0.000 0.976 148 G CA 0.502 45.689 45.100 0.145 0.000 0.655 148 G HN 0.505 nan 8.290 nan 0.000 0.533 149 L N -0.023 121.399 121.223 0.331 0.000 2.358 149 L HA 0.829 5.159 4.340 -0.018 0.000 0.268 149 L C 0.459 177.562 176.870 0.388 0.000 1.032 149 L CA -1.323 53.747 54.840 0.383 0.000 0.805 149 L CB 1.170 43.526 42.059 0.495 0.000 1.253 149 L HN 0.045 nan 8.230 nan 0.000 0.452 150 R N 1.184 121.852 120.500 0.279 0.000 2.750 150 R HA 0.632 4.962 4.340 -0.018 0.000 0.281 150 R C -1.656 174.629 176.300 -0.025 0.000 0.972 150 R CA -0.725 55.379 56.100 0.007 0.000 0.912 150 R CB 1.665 31.944 30.300 -0.035 0.000 1.187 150 R HN 0.782 nan 8.270 nan 0.000 0.464 151 W N -0.046 120.978 121.300 -0.460 0.000 3.479 151 W HA 0.609 5.258 4.660 -0.018 0.000 0.304 151 W C -1.273 174.908 176.519 -0.563 0.000 1.243 151 W CA -0.966 55.920 57.345 -0.764 0.000 1.202 151 W CB 0.634 29.101 29.460 -1.654 0.000 1.346 151 W HN 0.949 nan 8.180 nan 0.000 0.539 152 c N 1.444 119.943 118.600 -0.170 0.000 3.307 152 c HA 1.013 5.572 4.570 -0.018 0.000 0.333 152 c C 0.305 174.570 174.090 0.291 0.000 1.291 152 c CA 0.063 56.395 56.329 0.006 0.000 1.273 152 c CB 1.432 43.894 42.510 -0.080 0.000 1.580 152 c HN 1.517 nan 8.230 nan 0.000 0.481 153 G N 0.113 109.126 108.800 0.355 0.000 2.887 153 G HA2 0.770 4.719 3.960 -0.018 0.000 0.277 153 G HA3 0.770 4.719 3.960 -0.018 0.000 0.277 153 G C -1.413 173.613 174.900 0.210 0.000 1.346 153 G CA -0.394 44.855 45.100 0.249 0.000 1.058 153 G HN 1.188 nan 8.290 nan 0.000 0.535 154 E N -0.678 119.619 120.200 0.161 0.000 2.304 154 E HA 0.505 4.844 4.350 -0.018 0.000 0.277 154 E C -2.870 173.797 176.600 0.112 0.000 0.898 154 E CA -1.699 54.804 56.400 0.171 0.000 0.764 154 E CB 2.545 32.347 29.700 0.170 0.000 1.216 154 E HN 0.154 nan 8.360 nan 0.000 0.419 155 P HA 0.172 nan 4.420 nan 0.000 0.264 155 P C 0.401 177.733 177.300 0.053 0.000 1.193 155 P CA 1.329 64.476 63.100 0.078 0.000 0.763 155 P CB 0.761 32.513 31.700 0.087 0.000 0.810 156 G N 1.531 110.351 108.800 0.034 0.000 2.159 156 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.256 156 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.256 156 G C 0.231 175.143 174.900 0.021 0.000 0.977 156 G CA 0.249 45.363 45.100 0.023 0.000 0.652 156 G HN 0.798 nan 8.290 nan 0.000 0.531 157 S N -0.994 114.721 115.700 0.024 0.000 2.521 157 S HA 0.779 5.238 4.470 -0.018 0.000 0.295 157 S C 1.077 175.679 174.600 0.004 0.000 1.098 157 S CA 0.789 59.004 58.200 0.025 0.000 0.999 157 S CB 1.569 64.798 63.200 0.048 0.000 1.034 157 S HN 1.399 nan 8.310 nan 0.000 0.483 158 S N 2.308 118.007 115.700 -0.003 0.000 2.593 158 S HA 0.410 4.870 4.470 -0.018 0.000 0.217 158 S C 0.581 175.164 174.600 -0.027 0.000 0.966 158 S CA 0.511 58.694 58.200 -0.028 0.000 0.914 158 S CB -0.683 62.503 63.200 -0.023 0.000 0.776 158 S HN 1.034 nan 8.310 nan 0.000 0.523 159 D N 0.151 120.556 120.400 0.007 0.000 2.299 159 D HA 0.707 5.337 4.640 -0.018 0.000 0.243 159 D C -0.267 176.070 176.300 0.062 0.000 0.982 159 D CA -0.737 53.282 54.000 0.031 0.000 0.924 159 D CB 0.609 41.441 40.800 0.053 0.000 1.238 159 D HN 0.193 nan 8.370 nan 0.000 0.484 160 L N 0.891 122.170 121.223 0.094 0.000 2.483 160 L HA 0.192 4.521 4.340 -0.018 0.000 0.275 160 L C 1.028 177.993 176.870 0.159 0.000 1.220 160 L CA -0.437 54.497 54.840 0.156 0.000 0.833 160 L CB 0.543 42.698 42.059 0.160 0.000 1.102 160 L HN 0.569 nan 8.230 nan 0.000 0.490 161 N N 2.270 121.083 118.700 0.188 0.000 2.439 161 N HA 0.096 4.826 4.740 -0.018 0.000 0.243 161 N C 0.520 176.149 175.510 0.198 0.000 1.088 161 N CA -0.145 53.039 53.050 0.224 0.000 0.940 161 N CB 0.563 39.212 38.487 0.270 0.000 1.180 161 N HN 0.438 nan 8.380 nan 0.000 0.505 162 I N 2.080 122.756 120.570 0.177 0.000 2.928 162 I HA -0.076 4.083 4.170 -0.018 0.000 0.266 162 I C 1.332 177.471 176.117 0.037 0.000 1.234 162 I CA 0.360 61.699 61.300 0.065 0.000 1.483 162 I CB -0.766 37.220 38.000 -0.023 0.000 1.097 162 I HN 0.526 nan 8.210 nan 0.000 0.455 163 W N 1.785 123.129 121.300 0.074 0.000 2.418 163 W HA -0.087 4.562 4.660 -0.019 0.000 0.319 163 W C 1.414 177.985 176.519 0.087 0.000 1.183 163 W CA 1.512 58.897 57.345 0.066 0.000 1.327 163 W CB -0.257 29.235 29.460 0.053 0.000 1.163 163 W HN 0.093 nan 8.180 nan 0.000 0.479 164 S N -1.958 113.988 115.700 0.411 0.000 2.607 164 S HA 0.691 5.150 4.470 -0.018 0.000 0.273 164 S C -1.174 173.660 174.600 0.390 0.000 1.148 164 S CA -1.306 57.107 58.200 0.355 0.000 0.833 164 S CB 2.018 65.436 63.200 0.364 0.000 1.130 164 S HN -0.024 nan 8.310 nan 0.000 0.470 165 c N 1.375 120.122 118.600 0.246 0.000 2.898 165 c HA 0.713 5.272 4.570 -0.018 0.000 0.304 165 c C -2.805 171.206 174.090 -0.131 0.000 1.237 165 c CA -1.383 54.927 56.329 -0.031 0.000 1.529 165 c CB 1.634 44.081 42.510 -0.105 0.000 2.021 165 c HN 0.728 nan 8.230 nan 0.000 0.474 166 P HA 0.024 nan 4.420 nan 0.000 0.260 166 P C -0.555 176.688 177.300 -0.094 0.000 1.185 166 P CA 0.645 63.496 63.100 -0.415 0.000 0.763 166 P CB 0.330 31.601 31.700 -0.715 0.000 0.776 167 D N 3.823 124.253 120.400 0.050 0.000 2.350 167 D HA -0.020 4.610 4.640 -0.018 0.000 0.249 167 D C 1.021 177.315 176.300 -0.011 0.000 1.119 167 D CA -0.409 53.601 54.000 0.016 0.000 0.886 167 D CB 0.580 41.369 40.800 -0.018 0.000 1.195 167 D HN 0.468 nan 8.370 nan 0.000 0.437 168 W N 5.101 126.369 121.300 -0.053 0.000 2.595 168 W HA -0.007 4.641 4.660 -0.020 0.000 0.257 168 W C 1.021 177.512 176.519 -0.047 0.000 1.267 168 W CA -0.181 57.130 57.345 -0.057 0.000 1.300 168 W CB -0.369 29.061 29.460 -0.050 0.000 1.120 168 W HN 0.362 nan 8.180 nan 0.000 0.618 169 R N 1.045 121.117 120.500 -0.713 0.000 2.062 169 R HA 0.052 4.382 4.340 -0.018 0.000 0.218 169 R C 2.293 178.387 176.300 -0.343 0.000 1.161 169 R CA 0.915 56.620 56.100 -0.657 0.000 0.994 169 R CB -0.232 29.529 30.300 -0.900 0.000 0.888 169 R HN 0.048 nan 8.270 nan 0.000 0.442 170 K N 0.061 120.249 120.400 -0.352 0.000 2.365 170 K HA 0.013 4.322 4.320 -0.018 0.000 0.197 170 K C 0.724 177.208 176.600 -0.193 0.000 1.042 170 K CA 0.744 56.795 56.287 -0.394 0.000 0.987 170 K CB 0.323 32.333 32.500 -0.817 0.000 0.779 170 K HN 0.171 nan 8.250 nan 0.000 0.484 171 D N -0.395 119.989 120.400 -0.026 0.000 3.154 171 D HA 0.075 4.704 4.640 -0.018 0.000 0.278 171 D C 0.648 177.000 176.300 0.086 0.000 1.460 171 D CA 0.709 54.801 54.000 0.153 0.000 1.114 171 D CB 0.543 41.498 40.800 0.259 0.000 1.151 171 D HN 0.238 nan 8.370 nan 0.000 0.376 172 c N -0.782 117.835 118.600 0.029 0.000 3.241 172 c HA 0.581 5.140 4.570 -0.018 0.000 0.348 172 c C 0.978 175.098 174.090 0.049 0.000 1.180 172 c CA -0.914 55.431 56.329 0.025 0.000 1.273 172 c CB 2.212 44.717 42.510 -0.008 0.000 1.620 172 c HN 0.089 nan 8.230 nan 0.000 0.510 173 R N 1.027 121.569 120.500 0.069 0.000 2.127 173 R HA 0.080 4.409 4.340 -0.018 0.000 0.217 173 R C 1.675 177.990 176.300 0.026 0.000 1.074 173 R CA 1.640 57.803 56.100 0.106 0.000 0.991 173 R CB -0.107 30.250 30.300 0.096 0.000 0.895 173 R HN 0.966 nan 8.270 nan 0.000 0.450 174 T N 0.152 114.693 114.554 -0.020 0.000 3.607 174 T HA 0.129 4.468 4.350 -0.018 0.000 0.225 174 T C -0.137 174.465 174.700 -0.162 0.000 0.904 174 T CA -0.715 61.337 62.100 -0.079 0.000 0.962 174 T CB -1.026 67.800 68.868 -0.070 0.000 1.221 174 T HN 0.193 nan 8.240 nan 0.000 0.641 175 N N 0.143 118.756 118.700 -0.145 0.000 2.459 175 N HA 0.166 4.895 4.740 -0.018 0.000 0.288 175 N C -0.106 175.295 175.510 -0.182 0.000 1.186 175 N CA -0.934 51.995 53.050 -0.201 0.000 0.917 175 N CB 1.133 39.520 38.487 -0.166 0.000 1.219 175 N HN 0.051 nan 8.380 nan 0.000 0.525 176 Y N -0.162 120.109 120.300 -0.048 0.000 2.352 176 Y HA -0.079 4.461 4.550 -0.016 0.000 0.292 176 Y C 2.172 178.088 175.900 0.027 0.000 1.136 176 Y CA 0.651 58.820 58.100 0.114 0.000 1.227 176 Y CB -0.016 38.530 38.460 0.144 0.000 0.991 176 Y HN 0.521 nan 8.280 nan 0.000 0.545 177 L N -0.965 120.104 121.223 -0.256 0.000 2.044 177 L HA -0.127 4.202 4.340 -0.018 0.000 0.205 177 L C 2.216 179.096 176.870 0.016 0.000 1.075 177 L CA 1.811 56.375 54.840 -0.461 0.000 0.747 177 L CB -0.920 40.781 42.059 -0.597 0.000 0.903 177 L HN -0.041 nan 8.230 nan 0.000 0.435 178 S N -1.139 114.567 115.700 0.010 0.000 2.387 178 S HA -0.102 4.358 4.470 -0.018 0.000 0.226 178 S C 1.976 176.611 174.600 0.058 0.000 1.026 178 S CA 1.231 59.445 58.200 0.024 0.000 0.972 178 S CB -0.349 62.812 63.200 -0.065 0.000 0.814 178 S HN 0.314 nan 8.310 nan 0.000 0.477 179 V N 1.540 121.499 119.914 0.075 0.000 2.358 179 V HA -0.140 3.969 4.120 -0.018 0.000 0.246 179 V C 1.851 177.974 176.094 0.048 0.000 1.047 179 V CA 1.662 64.019 62.300 0.095 0.000 1.035 179 V CB -0.722 31.191 31.823 0.150 0.000 0.658 179 V HN 0.510 nan 8.190 nan 0.000 0.452 180 F N 0.102 119.962 119.950 -0.150 0.000 2.046 180 F HA -0.248 4.269 4.527 -0.016 0.000 0.297 180 F C 2.045 177.586 175.800 -0.431 0.000 1.123 180 F CA 1.988 59.608 58.000 -0.634 0.000 1.199 180 F CB -0.493 38.199 39.000 -0.514 0.000 0.972 180 F HN 0.170 nan 8.300 nan 0.000 0.474 181 W N 0.936 122.199 121.300 -0.061 0.000 2.374 181 W HA -0.107 4.541 4.660 -0.021 0.000 0.288 181 W C 2.433 178.812 176.519 -0.233 0.000 1.218 181 W CA 1.323 58.562 57.345 -0.175 0.000 1.245 181 W CB -0.453 28.995 29.460 -0.020 0.000 1.126 181 W HN 0.100 nan 8.180 nan 0.000 0.545 182 E N -0.043 120.163 120.200 0.009 0.000 2.047 182 E HA -0.197 4.142 4.350 -0.018 0.000 0.191 182 E C 2.117 178.666 176.600 -0.085 0.000 0.987 182 E CA 1.596 57.972 56.400 -0.039 0.000 0.799 182 E CB -0.523 29.151 29.700 -0.043 0.000 0.752 182 E HN 0.055 nan 8.360 nan 0.000 0.449 183 V N 1.293 121.112 119.914 -0.158 0.000 2.255 183 V HA -0.260 3.849 4.120 -0.018 0.000 0.247 183 V C 2.309 178.274 176.094 -0.215 0.000 1.051 183 V CA 1.430 63.627 62.300 -0.173 0.000 1.018 183 V CB -0.389 31.312 31.823 -0.204 0.000 0.641 183 V HN 0.206 nan 8.190 nan 0.000 0.445 184 L N 0.008 120.990 121.223 -0.402 0.000 2.012 184 L HA -0.156 4.173 4.340 -0.018 0.000 0.210 184 L C 2.635 179.463 176.870 -0.071 0.000 1.073 184 L CA 2.208 56.843 54.840 -0.341 0.000 0.748 184 L CB -0.736 40.951 42.059 -0.620 0.000 0.891 184 L HN 0.292 nan 8.230 nan 0.000 0.431 185 S N -0.931 114.761 115.700 -0.014 0.000 2.370 185 S HA -0.268 4.192 4.470 -0.018 0.000 0.226 185 S C 1.878 176.574 174.600 0.160 0.000 1.033 185 S CA 1.517 59.784 58.200 0.113 0.000 1.011 185 S CB -0.356 62.889 63.200 0.076 0.000 0.852 185 S HN 0.572 nan 8.310 nan 0.000 0.457 186 E N 0.938 121.175 120.200 0.061 0.000 2.077 186 E HA -0.222 4.117 4.350 -0.018 0.000 0.193 186 E C 2.242 178.889 176.600 0.079 0.000 0.989 186 E CA 1.029 57.459 56.400 0.050 0.000 0.800 186 E CB -0.046 29.655 29.700 0.001 0.000 0.746 186 E HN 0.208 nan 8.360 nan 0.000 0.452 187 R N -0.088 120.456 120.500 0.073 0.000 2.090 187 R HA -0.103 4.227 4.340 -0.018 0.000 0.228 187 R C 2.061 178.450 176.300 0.148 0.000 1.110 187 R CA 1.339 57.486 56.100 0.077 0.000 0.973 187 R CB -0.887 29.438 30.300 0.040 0.000 0.869 187 R HN 0.288 nan 8.270 nan 0.000 0.440 188 F N 0.474 120.452 119.950 0.046 0.000 2.146 188 F HA 0.018 4.533 4.527 -0.021 0.000 0.298 188 F C 1.944 177.863 175.800 0.199 0.000 1.096 188 F CA 1.491 59.540 58.000 0.081 0.000 1.275 188 F CB -0.557 38.474 39.000 0.053 0.000 1.008 188 F HN 0.127 nan 8.300 nan 0.000 0.480 189 A N -0.006 123.022 122.820 0.347 0.000 1.898 189 A HA -0.171 4.138 4.320 -0.018 0.000 0.216 189 A C 2.126 179.767 177.584 0.095 0.000 1.181 189 A CA 1.682 53.898 52.037 0.297 0.000 0.620 189 A CB -0.881 18.224 19.000 0.176 0.000 0.819 189 A HN 0.512 nan 8.150 nan 0.000 0.442 190 E N 0.115 120.352 120.200 0.061 0.000 2.160 190 E HA -0.169 4.170 4.350 -0.018 0.000 0.195 190 E C 2.178 178.782 176.600 0.007 0.000 0.991 190 E CA 1.444 57.856 56.400 0.020 0.000 0.810 190 E CB -0.154 29.558 29.700 0.020 0.000 0.742 190 E HN 0.769 nan 8.360 nan 0.000 0.466 191 S N 0.352 116.048 115.700 -0.006 0.000 2.527 191 S HA 0.152 4.612 4.470 -0.018 0.000 0.222 191 S C 0.899 175.467 174.600 -0.053 0.000 0.985 191 S CA 0.074 58.254 58.200 -0.033 0.000 0.921 191 S CB 0.117 63.291 63.200 -0.043 0.000 0.772 191 S HN 0.207 nan 8.310 nan 0.000 0.529 192 A N 1.160 123.956 122.820 -0.041 0.000 2.498 192 A HA 0.519 4.828 4.320 -0.018 0.000 0.239 192 A C 0.584 178.175 177.584 0.012 0.000 1.068 192 A CA -0.057 51.976 52.037 -0.007 0.000 0.766 192 A CB -0.625 18.445 19.000 0.117 0.000 1.003 192 A HN 1.152 nan 8.150 nan 0.000 0.497 193 c N 1.109 119.721 118.600 0.021 0.000 3.288 193 c HA 0.834 5.393 4.570 -0.018 0.000 0.318 193 c C 0.161 174.275 174.090 0.040 0.000 1.356 193 c CA -0.988 55.357 56.329 0.025 0.000 1.359 193 c CB 0.590 43.108 42.510 0.014 0.000 1.688 193 c HN 1.105 nan 8.230 nan 0.000 0.467 194 N N 0.176 118.898 118.700 0.038 0.000 1.175 194 N HA -0.181 4.548 4.740 -0.018 0.000 0.114 194 N C -0.183 175.368 175.510 0.068 0.000 0.804 194 N CA 1.737 54.814 53.050 0.046 0.000 0.858 194 N CB -1.458 37.054 38.487 0.042 0.000 1.032 194 N HN 1.033 nan 8.380 nan 0.000 0.617 195 T N 1.718 116.320 114.554 0.081 0.000 2.743 195 T HA 0.573 4.912 4.350 -0.018 0.000 0.293 195 T C 0.282 175.074 174.700 0.153 0.000 0.945 195 T CA -0.472 61.696 62.100 0.112 0.000 1.030 195 T CB 0.541 69.475 68.868 0.110 0.000 0.912 195 T HN 0.524 nan 8.240 nan 0.000 0.483 196 V N 1.880 121.913 119.914 0.197 0.000 3.074 196 V HA 0.885 4.994 4.120 -0.018 0.000 0.314 196 V C -0.718 175.589 176.094 0.355 0.000 1.117 196 V CA -1.531 60.937 62.300 0.281 0.000 1.014 196 V CB 2.219 34.250 31.823 0.347 0.000 1.057 196 V HN 0.930 nan 8.190 nan 0.000 0.438 197 R N 1.238 122.007 120.500 0.448 0.000 2.795 197 R HA 0.922 5.251 4.340 -0.018 0.000 0.275 197 R C -1.821 174.785 176.300 0.509 0.000 0.981 197 R CA -0.815 55.575 56.100 0.485 0.000 0.917 197 R CB 2.215 32.831 30.300 0.526 0.000 1.202 197 R HN 0.812 nan 8.270 nan 0.000 0.469 198 V N 1.743 121.898 119.914 0.403 0.000 2.638 198 V HA 0.403 4.512 4.120 -0.018 0.000 0.306 198 V C -1.175 175.001 176.094 0.136 0.000 1.052 198 V CA -0.752 61.682 62.300 0.223 0.000 0.885 198 V CB 2.265 34.066 31.823 -0.038 0.000 0.999 198 V HN 0.627 nan 8.190 nan 0.000 0.424 199 V N 8.289 128.230 119.914 0.045 0.000 2.318 199 V HA 0.468 4.577 4.120 -0.018 0.000 0.271 199 V C 0.097 176.144 176.094 -0.078 0.000 1.030 199 V CA -0.253 61.999 62.300 -0.081 0.000 0.844 199 V CB 0.985 32.710 31.823 -0.163 0.000 1.015 199 V HN 0.693 nan 8.190 nan 0.000 0.460 200 L N 3.978 125.152 121.223 -0.082 0.000 2.332 200 L HA 0.634 4.963 4.340 -0.018 0.000 0.269 200 L C 0.107 176.948 176.870 -0.047 0.000 1.016 200 L CA -0.591 54.226 54.840 -0.039 0.000 0.809 200 L CB 1.664 43.733 42.059 0.017 0.000 1.280 200 L HN 0.494 nan 8.230 nan 0.000 0.447 201 N N 0.390 119.089 118.700 -0.002 0.000 2.361 201 N HA 0.685 5.414 4.740 -0.018 0.000 0.302 201 N C -0.822 174.709 175.510 0.035 0.000 1.074 201 N CA -0.229 52.823 53.050 0.003 0.000 0.850 201 N CB 2.205 40.702 38.487 0.017 0.000 1.228 201 N HN 0.724 nan 8.380 nan 0.000 0.491 202 G N 0.714 109.544 108.800 0.050 0.000 2.110 202 G HA2 0.278 4.227 3.960 -0.018 0.000 0.218 202 G HA3 0.278 4.227 3.960 -0.018 0.000 0.218 202 G C 0.132 175.086 174.900 0.089 0.000 2.460 202 G CA 0.137 45.277 45.100 0.066 0.000 0.838 202 G HN 0.606 nan 8.290 nan 0.000 0.534 203 S N -1.069 114.677 115.700 0.077 0.000 2.083 203 S HA -0.250 4.209 4.470 -0.018 0.000 0.220 203 S C 0.801 175.426 174.600 0.041 0.000 1.119 203 S CA 1.946 60.181 58.200 0.059 0.000 1.692 203 S CB -1.245 61.999 63.200 0.074 0.000 2.260 203 S HN 1.009 nan 8.310 nan 0.000 0.584 204 L N 1.420 122.669 121.223 0.044 0.000 2.346 204 L HA 0.457 4.786 4.340 -0.018 0.000 0.274 204 L C 1.145 178.039 176.870 0.040 0.000 1.007 204 L CA -0.794 54.069 54.840 0.039 0.000 0.818 204 L CB 1.003 43.086 42.059 0.041 0.000 1.284 204 L HN -0.108 nan 8.230 nan 0.000 0.424 205 E N 1.156 121.376 120.200 0.033 0.000 2.333 205 E HA -0.088 4.252 4.350 -0.018 0.000 0.198 205 E C -0.276 176.351 176.600 0.044 0.000 1.007 205 E CA 0.989 57.409 56.400 0.033 0.000 0.845 205 E CB -0.032 29.683 29.700 0.025 0.000 0.766 205 E HN 0.543 nan 8.360 nan 0.000 0.507 206 N N -0.674 118.056 118.700 0.049 0.000 2.690 206 N HA 0.248 4.977 4.740 -0.018 0.000 0.255 206 N C 0.248 175.808 175.510 0.084 0.000 1.195 206 N CA 0.025 53.116 53.050 0.069 0.000 0.790 206 N CB 1.658 40.175 38.487 0.051 0.000 1.216 206 N HN -0.080 nan 8.380 nan 0.000 0.528 207 A N 1.337 124.222 122.820 0.108 0.000 1.958 207 A HA -0.184 4.126 4.320 -0.018 0.000 0.221 207 A C 0.571 178.261 177.584 0.176 0.000 1.178 207 A CA 1.304 53.412 52.037 0.119 0.000 0.642 207 A CB -0.329 18.743 19.000 0.120 0.000 0.816 207 A HN 0.595 nan 8.150 nan 0.000 0.453 208 F N 0.945 120.931 119.950 0.060 0.000 2.332 208 F HA 0.480 4.970 4.527 -0.063 0.000 0.368 208 F C -0.580 175.263 175.800 0.072 0.000 1.110 208 F CA -2.006 56.046 58.000 0.088 0.000 1.087 208 F CB 0.757 39.809 39.000 0.087 0.000 1.235 208 F HN 0.050 nan 8.300 nan 0.000 0.470 209 D N 3.490 123.609 120.400 -0.469 0.000 2.313 209 D HA 0.087 4.716 4.640 -0.018 0.000 0.239 209 D C 1.029 176.847 176.300 -0.803 0.000 1.142 209 D CA 0.084 53.812 54.000 -0.452 0.000 0.847 209 D CB 1.602 42.283 40.800 -0.197 0.000 1.082 209 D HN 0.559 nan 8.370 nan 0.000 0.480 210 S N 3.224 118.541 115.700 -0.640 0.000 2.507 210 S HA -0.095 4.364 4.470 -0.018 0.000 0.235 210 S C 1.472 175.917 174.600 -0.259 0.000 0.988 210 S CA 0.505 58.414 58.200 -0.485 0.000 0.944 210 S CB -0.184 62.947 63.200 -0.115 0.000 0.762 210 S HN 0.621 nan 8.310 nan 0.000 0.526 211 M N 2.230 121.708 119.600 -0.203 0.000 2.356 211 M HA 0.218 4.687 4.480 -0.018 0.000 0.262 211 M C 0.615 176.846 176.300 -0.116 0.000 1.097 211 M CA -0.236 54.998 55.300 -0.110 0.000 0.991 211 M CB 0.473 33.052 32.600 -0.035 0.000 1.450 211 M HN 0.454 nan 8.290 nan 0.000 0.495 212 S N -0.228 115.374 115.700 -0.163 0.000 2.645 212 S HA 0.332 4.791 4.470 -0.018 0.000 0.266 212 S C 1.181 175.691 174.600 -0.149 0.000 1.258 212 S CA -0.767 57.350 58.200 -0.138 0.000 0.990 212 S CB 1.107 64.248 63.200 -0.099 0.000 0.967 212 S HN 0.277 nan 8.310 nan 0.000 0.556 213 I N 0.004 120.473 120.570 -0.168 0.000 2.163 213 I HA -0.141 4.018 4.170 -0.018 0.000 0.243 213 I C 2.246 178.317 176.117 -0.077 0.000 1.085 213 I CA 1.724 62.934 61.300 -0.151 0.000 1.347 213 I CB -0.521 37.365 38.000 -0.190 0.000 1.044 213 I HN 0.727 nan 8.210 nan 0.000 0.408 214 F N 1.950 121.800 119.950 -0.168 0.000 2.120 214 F HA -0.200 4.326 4.527 -0.003 0.000 0.300 214 F C 2.263 178.041 175.800 -0.036 0.000 1.095 214 F CA 1.864 59.813 58.000 -0.085 0.000 1.249 214 F CB -0.761 38.207 39.000 -0.053 0.000 0.995 214 F HN -0.013 nan 8.300 nan 0.000 0.480 215 G N -0.049 108.662 108.800 -0.149 0.000 2.394 215 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.215 215 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.215 215 G C 1.716 176.519 174.900 -0.162 0.000 1.165 215 G CA 0.630 45.601 45.100 -0.216 0.000 0.784 215 G HN 0.393 nan 8.290 nan 0.000 0.535 216 R N -0.535 119.873 120.500 -0.153 0.000 2.127 216 R HA 0.206 4.535 4.340 -0.018 0.000 0.217 216 R C 1.961 178.190 176.300 -0.118 0.000 1.074 216 R CA 0.747 56.777 56.100 -0.116 0.000 0.991 216 R CB 0.001 30.240 30.300 -0.101 0.000 0.895 216 R HN 0.326 nan 8.270 nan 0.000 0.450 217 V N 0.086 119.916 119.914 -0.139 0.000 3.219 217 V HA 0.016 4.125 4.120 -0.018 0.000 0.240 217 V C 1.766 177.785 176.094 -0.126 0.000 1.222 217 V CA 0.613 62.849 62.300 -0.108 0.000 1.181 217 V CB 0.409 32.188 31.823 -0.073 0.000 0.941 217 V HN 0.160 nan 8.190 nan 0.000 0.471 218 Q N 0.581 120.263 119.800 -0.197 0.000 2.042 218 Q HA 0.115 4.444 4.340 -0.018 0.000 0.194 218 Q C 2.461 178.198 176.000 -0.438 0.000 0.978 218 Q CA 1.211 56.881 55.803 -0.223 0.000 0.828 218 Q CB -0.401 28.292 28.738 -0.076 0.000 0.901 218 Q HN 0.486 nan 8.270 nan 0.000 0.461 219 A N 2.122 124.465 122.820 -0.795 0.000 1.915 219 A HA -0.199 4.110 4.320 -0.018 0.000 0.220 219 A C -0.490 176.868 177.584 -0.377 0.000 1.198 219 A CA 2.011 53.630 52.037 -0.697 0.000 0.647 219 A CB -1.815 16.701 19.000 -0.808 0.000 0.825 219 A HN 0.275 nan 8.150 nan 0.000 0.456 220 P HA 0.003 nan 4.420 nan 0.000 0.242 220 P C 0.204 177.419 177.300 -0.142 0.000 1.197 220 P CA 1.108 64.100 63.100 -0.180 0.000 0.765 220 P CB -0.202 31.417 31.700 -0.136 0.000 0.936 221 N N -1.637 116.972 118.700 -0.151 0.000 2.187 221 N HA 0.145 4.874 4.740 -0.018 0.000 0.212 221 N C -0.151 175.306 175.510 -0.089 0.000 1.152 221 N CA -0.220 52.773 53.050 -0.096 0.000 0.872 221 N CB 0.072 38.523 38.487 -0.060 0.000 1.025 221 N HN 0.045 nan 8.380 nan 0.000 0.514 222 L N 1.728 122.870 121.223 -0.134 0.000 2.453 222 L HA 0.163 4.492 4.340 -0.018 0.000 0.272 222 L C 0.676 177.504 176.870 -0.069 0.000 1.182 222 L CA 0.003 54.778 54.840 -0.110 0.000 0.858 222 L CB 0.422 42.386 42.059 -0.157 0.000 1.120 222 L HN 0.062 nan 8.230 nan 0.000 0.474 223 R N 3.213 123.689 120.500 -0.040 0.000 2.641 223 R HA 0.222 4.551 4.340 -0.018 0.000 0.269 223 R C -2.221 174.064 176.300 -0.026 0.000 1.074 223 R CA -1.604 54.479 56.100 -0.028 0.000 1.133 223 R CB -0.029 30.263 30.300 -0.014 0.000 1.029 223 R HN 0.342 nan 8.270 nan 0.000 0.488 224 P HA -0.068 nan 4.420 nan 0.000 0.267 224 P C -0.600 176.695 177.300 -0.008 0.000 1.200 224 P CA 0.371 63.460 63.100 -0.019 0.000 0.772 224 P CB 0.561 32.251 31.700 -0.018 0.000 0.855 225 Q N -2.290 117.508 119.800 -0.003 0.000 2.301 225 Q HA -0.167 4.162 4.340 -0.018 0.000 0.163 225 Q C -0.064 175.945 176.000 0.015 0.000 0.576 225 Q CA 0.607 56.413 55.803 0.006 0.000 1.368 225 Q CB -2.256 26.484 28.738 0.004 0.000 1.325 225 Q HN 0.243 nan 8.270 nan 0.000 0.946 226 V N 1.778 121.700 119.914 0.014 0.000 2.694 226 V HA 0.313 4.422 4.120 -0.018 0.000 0.306 226 V C 0.791 176.910 176.094 0.041 0.000 1.054 226 V CA 1.482 63.799 62.300 0.028 0.000 1.161 226 V CB 0.883 32.719 31.823 0.021 0.000 0.916 226 V HN 0.327 nan 8.190 nan 0.000 0.490 227 E N 5.108 125.345 120.200 0.062 0.000 2.092 227 E HA 0.560 4.899 4.350 -0.018 0.000 0.271 227 E C -0.808 175.861 176.600 0.115 0.000 0.919 227 E CA -0.789 55.657 56.400 0.077 0.000 0.760 227 E CB 1.530 31.267 29.700 0.061 0.000 1.106 227 E HN 0.638 nan 8.360 nan 0.000 0.408 228 L N 2.387 123.700 121.223 0.150 0.000 2.265 228 L HA 0.375 4.704 4.340 -0.018 0.000 0.288 228 L C -0.125 176.871 176.870 0.210 0.000 1.058 228 L CA -0.334 54.634 54.840 0.214 0.000 0.809 228 L CB 1.249 43.444 42.059 0.227 0.000 1.179 228 L HN 0.608 nan 8.230 nan 0.000 0.429 229 E N 4.631 124.937 120.200 0.177 0.000 2.146 229 E HA 0.571 4.910 4.350 -0.018 0.000 0.282 229 E C -0.730 175.912 176.600 0.068 0.000 0.989 229 E CA -0.629 55.781 56.400 0.016 0.000 0.799 229 E CB 1.277 31.052 29.700 0.124 0.000 1.088 229 E HN 0.764 nan 8.360 nan 0.000 0.397 230 A N 3.727 126.479 122.820 -0.112 0.000 2.290 230 A HA 0.403 4.712 4.320 -0.018 0.000 0.310 230 A C -1.327 176.114 177.584 -0.239 0.000 1.202 230 A CA -0.563 51.489 52.037 0.024 0.000 0.837 230 A CB 0.259 19.420 19.000 0.269 0.000 1.139 230 A HN 0.670 nan 8.150 nan 0.000 0.509 231 W N 3.245 124.517 121.300 -0.046 0.000 2.394 231 W HA 0.485 5.135 4.660 -0.017 0.000 0.312 231 W C -0.940 175.446 176.519 -0.221 0.000 0.981 231 W CA -0.454 56.817 57.345 -0.123 0.000 1.519 231 W CB 1.013 30.386 29.460 -0.146 0.000 1.304 231 W HN 0.365 nan 8.180 nan 0.000 0.412 232 L N 3.944 125.176 121.223 0.014 0.000 2.407 232 L HA 0.215 4.544 4.340 -0.018 0.000 0.282 232 L C 0.109 176.949 176.870 -0.050 0.000 1.110 232 L CA -0.064 54.770 54.840 -0.010 0.000 0.863 232 L CB -0.060 42.014 42.059 0.025 0.000 1.207 232 L HN 0.066 nan 8.230 nan 0.000 0.454 233 V N 3.433 123.261 119.914 -0.142 0.000 2.357 233 V HA 0.335 4.445 4.120 -0.018 0.000 0.284 233 V C -0.033 175.990 176.094 -0.118 0.000 1.018 233 V CA -0.888 61.279 62.300 -0.222 0.000 0.841 233 V CB 0.998 32.560 31.823 -0.436 0.000 0.991 233 V HN 0.871 nan 8.190 nan 0.000 0.437 234 H N 1.450 120.504 119.070 -0.026 0.000 2.495 234 H HA 0.472 5.017 4.556 -0.019 0.000 0.350 234 H C 0.518 175.844 175.328 -0.004 0.000 1.202 234 H CA -0.918 55.125 56.048 -0.009 0.000 1.322 234 H CB 0.635 30.401 29.762 0.006 0.000 1.544 234 H HN 0.393 nan 8.280 nan 0.000 0.565 235 D N 0.241 120.782 120.400 0.234 0.000 2.123 235 D HA -0.164 4.465 4.640 -0.018 0.000 0.196 235 D C 0.656 177.061 176.300 0.174 0.000 0.992 235 D CA 2.863 56.951 54.000 0.146 0.000 0.833 235 D CB -0.698 40.163 40.800 0.102 0.000 0.954 235 D HN 0.941 nan 8.370 nan 0.000 0.455 236 T N -2.816 111.959 114.554 0.368 0.000 3.970 236 T HA -0.037 4.303 4.350 -0.018 0.000 0.361 236 T C 0.542 175.313 174.700 0.118 0.000 0.758 236 T CA 1.087 63.335 62.100 0.246 0.000 1.940 236 T CB -2.353 66.604 68.868 0.147 0.000 1.821 236 T HN 1.030 nan 8.240 nan 0.000 0.818 237 G N -0.667 108.186 108.800 0.090 0.000 2.850 237 G HA2 0.424 4.373 3.960 -0.018 0.000 0.686 237 G HA3 0.424 4.373 3.960 -0.018 0.000 0.686 237 G C -0.115 174.815 174.900 0.050 0.000 1.164 237 G CA 0.319 45.474 45.100 0.092 0.000 0.826 237 G HN 2.055 nan 8.290 nan 0.000 0.586 238 K N 4.106 124.506 120.400 0.001 0.000 2.132 238 K HA 0.825 5.134 4.320 -0.018 0.000 0.240 238 K C -0.069 176.441 176.600 -0.152 0.000 1.036 238 K CA -0.084 56.172 56.287 -0.051 0.000 0.888 238 K CB -0.521 31.958 32.500 -0.034 0.000 1.071 238 K HN 1.085 nan 8.250 nan 0.000 0.502 239 P HA -0.040 nan 4.420 nan 0.000 0.276 239 P C -1.911 175.210 177.300 -0.299 0.000 1.286 239 P CA -0.334 62.581 63.100 -0.308 0.000 0.883 239 P CB -0.404 31.204 31.700 -0.153 0.000 1.125 240 P HA 0.057 nan 4.420 nan 0.000 0.196 240 P C 0.796 178.088 177.300 -0.012 0.000 1.151 240 P CA 0.799 63.849 63.100 -0.083 0.000 0.857 240 P CB -0.158 31.528 31.700 -0.024 0.000 0.703 241 S N -3.799 111.901 115.700 0.001 0.000 1.243 241 S HA -0.055 4.404 4.470 -0.018 0.000 0.253 241 S C -0.341 174.276 174.600 0.028 0.000 0.642 241 S CA 0.471 58.679 58.200 0.014 0.000 0.990 241 S CB -1.332 61.880 63.200 0.021 0.000 0.974 241 S HN 0.396 nan 8.310 nan 0.000 0.486 242 D N 0.258 120.683 120.400 0.042 0.000 2.570 242 D HA 0.768 5.397 4.640 -0.018 0.000 0.244 242 D C -0.625 175.708 176.300 0.055 0.000 1.178 242 D CA 0.657 54.687 54.000 0.050 0.000 0.881 242 D CB 2.107 42.946 40.800 0.064 0.000 1.453 242 D HN 0.386 nan 8.370 nan 0.000 0.447 243 S N -0.641 115.091 115.700 0.053 0.000 2.752 243 S HA 0.282 4.741 4.470 -0.018 0.000 0.284 243 S C 0.264 174.892 174.600 0.047 0.000 1.189 243 S CA -0.530 57.698 58.200 0.047 0.000 0.835 243 S CB 0.633 63.854 63.200 0.035 0.000 1.192 243 S HN 0.485 nan 8.310 nan 0.000 0.506 244 c N 1.560 120.176 118.600 0.028 0.000 2.526 244 c HA 0.318 4.877 4.570 -0.018 0.000 0.286 244 c C 2.086 176.198 174.090 0.037 0.000 1.416 244 c CA 0.529 56.876 56.329 0.030 0.000 1.671 244 c CB -2.174 40.317 42.510 -0.032 0.000 1.650 244 c HN 0.788 nan 8.230 nan 0.000 0.590 245 S N -0.406 115.314 115.700 0.033 0.000 2.497 245 S HA 0.205 4.664 4.470 -0.018 0.000 0.218 245 S C 1.324 175.943 174.600 0.032 0.000 1.023 245 S CA 0.326 58.543 58.200 0.027 0.000 0.913 245 S CB 0.251 63.462 63.200 0.018 0.000 0.800 245 S HN 0.715 nan 8.310 nan 0.000 0.505 246 G N 0.488 109.313 108.800 0.041 0.000 2.525 246 G HA2 0.549 4.498 3.960 -0.018 0.000 0.287 246 G HA3 0.549 4.498 3.960 -0.018 0.000 0.287 246 G C 1.183 176.110 174.900 0.045 0.000 1.350 246 G CA 0.223 45.347 45.100 0.041 0.000 1.039 246 G HN 0.320 nan 8.290 nan 0.000 0.513 247 S N -0.332 115.396 115.700 0.046 0.000 2.369 247 S HA -0.234 4.225 4.470 -0.018 0.000 0.225 247 S C 2.568 177.216 174.600 0.079 0.000 1.043 247 S CA 3.463 61.694 58.200 0.052 0.000 1.074 247 S CB -1.014 62.216 63.200 0.049 0.000 0.962 247 S HN 1.424 nan 8.310 nan 0.000 0.433 248 S N 0.824 116.590 115.700 0.111 0.000 2.374 248 S HA -0.127 4.332 4.470 -0.018 0.000 0.227 248 S C 1.813 176.520 174.600 0.178 0.000 1.037 248 S CA 1.775 60.097 58.200 0.203 0.000 1.024 248 S CB -0.620 62.712 63.200 0.219 0.000 0.861 248 S HN 0.397 nan 8.310 nan 0.000 0.456 249 I N 2.077 122.695 120.570 0.081 0.000 2.162 249 I HA 0.108 4.267 4.170 -0.018 0.000 0.238 249 I C 2.711 178.776 176.117 -0.087 0.000 1.076 249 I CA 0.878 62.166 61.300 -0.021 0.000 1.353 249 I CB -1.508 36.530 38.000 0.063 0.000 1.063 249 I HN 0.300 nan 8.210 nan 0.000 0.408 250 R N 0.951 121.436 120.500 -0.024 0.000 2.244 250 R HA -0.243 4.087 4.340 -0.018 0.000 0.252 250 R C 2.122 178.372 176.300 -0.083 0.000 1.177 250 R CA 1.451 57.523 56.100 -0.045 0.000 1.004 250 R CB -0.052 30.241 30.300 -0.013 0.000 0.873 250 R HN 0.401 nan 8.270 nan 0.000 0.469 251 K N 0.002 120.371 120.400 -0.052 0.000 1.973 251 K HA -0.192 4.117 4.320 -0.018 0.000 0.212 251 K C 2.042 178.431 176.600 -0.351 0.000 1.047 251 K CA 1.548 57.815 56.287 -0.033 0.000 0.937 251 K CB -0.363 32.286 32.500 0.248 0.000 0.721 251 K HN 0.074 nan 8.250 nan 0.000 0.440 252 L N 1.973 122.696 121.223 -0.833 0.000 1.994 252 L HA -0.156 4.173 4.340 -0.018 0.000 0.208 252 L C 2.175 178.570 176.870 -0.793 0.000 1.071 252 L CA 1.870 55.941 54.840 -1.283 0.000 0.745 252 L CB -0.531 40.686 42.059 -1.403 0.000 0.892 252 L HN 0.063 nan 8.230 nan 0.000 0.431 253 K N -0.757 119.226 120.400 -0.696 0.000 2.074 253 K HA -0.223 4.086 4.320 -0.018 0.000 0.209 253 K C 2.339 178.740 176.600 -0.332 0.000 1.048 253 K CA 1.670 57.613 56.287 -0.573 0.000 0.926 253 K CB -0.374 31.971 32.500 -0.259 0.000 0.713 253 K HN 0.511 nan 8.250 nan 0.000 0.444 254 S N 0.772 116.321 115.700 -0.252 0.000 2.370 254 S HA -0.139 4.320 4.470 -0.018 0.000 0.226 254 S C 2.005 176.500 174.600 -0.174 0.000 1.033 254 S CA 1.256 59.359 58.200 -0.163 0.000 1.011 254 S CB -0.183 62.950 63.200 -0.112 0.000 0.852 254 S HN 0.314 nan 8.310 nan 0.000 0.457 255 I N 1.325 121.756 120.570 -0.232 0.000 2.179 255 I HA -0.191 3.968 4.170 -0.018 0.000 0.242 255 I C 2.257 178.249 176.117 -0.210 0.000 1.088 255 I CA 1.138 62.316 61.300 -0.205 0.000 1.357 255 I CB -0.403 37.458 38.000 -0.232 0.000 1.051 255 I HN 0.323 nan 8.210 nan 0.000 0.409 256 L N -0.058 120.996 121.223 -0.281 0.000 1.989 256 L HA -0.182 4.147 4.340 -0.018 0.000 0.211 256 L C 0.488 177.273 176.870 -0.142 0.000 1.071 256 L CA 0.923 55.626 54.840 -0.228 0.000 0.749 256 L CB -1.045 40.835 42.059 -0.297 0.000 0.890 256 L HN 0.222 nan 8.230 nan 0.000 0.431 257 D N 0.286 120.606 120.400 -0.133 0.000 2.506 257 D HA 0.204 4.833 4.640 -0.018 0.000 0.234 257 D C 1.203 177.455 176.300 -0.080 0.000 1.143 257 D CA 1.353 55.303 54.000 -0.083 0.000 0.871 257 D CB 0.725 41.481 40.800 -0.073 0.000 1.190 257 D HN 0.413 nan 8.370 nan 0.000 0.459 258 G N 2.044 110.809 108.800 -0.059 0.000 2.179 258 G HA2 -0.357 3.592 3.960 -0.018 0.000 0.260 258 G HA3 -0.357 3.592 3.960 -0.018 0.000 0.260 258 G C 1.161 176.027 174.900 -0.057 0.000 0.977 258 G CA 0.294 45.362 45.100 -0.053 0.000 0.641 258 G HN 0.534 nan 8.290 nan 0.000 0.533 259 R N -0.511 119.950 120.500 -0.066 0.000 2.394 259 R HA 0.215 4.544 4.340 -0.018 0.000 0.220 259 R C 1.129 177.399 176.300 -0.050 0.000 0.887 259 R CA 0.466 56.528 56.100 -0.063 0.000 1.034 259 R CB 0.284 30.533 30.300 -0.085 0.000 1.179 259 R HN 0.313 nan 8.270 nan 0.000 0.561 260 N N -0.307 118.365 118.700 -0.046 0.000 2.921 260 N HA -0.126 4.603 4.740 -0.018 0.000 0.248 260 N C -1.580 173.915 175.510 -0.025 0.000 1.118 260 N CA 0.304 53.336 53.050 -0.030 0.000 0.740 260 N CB -0.729 37.744 38.487 -0.023 0.000 1.091 260 N HN -0.117 nan 8.380 nan 0.000 0.553 261 V N 1.018 120.911 119.914 -0.035 0.000 2.383 261 V HA 0.241 4.350 4.120 -0.018 0.000 0.275 261 V C 0.935 177.038 176.094 0.015 0.000 1.036 261 V CA -0.547 61.741 62.300 -0.020 0.000 0.889 261 V CB 1.507 33.298 31.823 -0.053 0.000 0.985 261 V HN 0.148 nan 8.190 nan 0.000 0.459 262 K N 3.550 123.975 120.400 0.042 0.000 2.319 262 K HA 0.312 4.621 4.320 -0.018 0.000 0.265 262 K C -1.207 175.491 176.600 0.162 0.000 1.000 262 K CA -0.227 56.103 56.287 0.073 0.000 0.943 262 K CB 0.510 33.036 32.500 0.045 0.000 0.950 262 K HN 0.497 nan 8.250 nan 0.000 0.485 263 F N 2.844 122.766 119.950 -0.048 0.000 2.557 263 F HA 0.408 4.941 4.527 0.009 0.000 0.316 263 F C -1.259 174.498 175.800 -0.072 0.000 1.141 263 F CA -0.807 57.157 58.000 -0.061 0.000 0.922 263 F CB 1.527 40.480 39.000 -0.078 0.000 1.194 263 F HN 0.458 nan 8.300 nan 0.000 0.443 264 R N 4.401 124.507 120.500 -0.658 0.000 2.439 264 R HA 0.565 4.895 4.340 -0.018 0.000 0.310 264 R C -1.607 174.068 176.300 -1.041 0.000 0.955 264 R CA -0.400 55.271 56.100 -0.714 0.000 0.853 264 R CB 1.636 31.704 30.300 -0.387 0.000 1.171 264 R HN 0.741 nan 8.270 nan 0.000 0.449 265 c N 5.464 123.498 118.600 -0.944 0.000 2.271 265 c HA 0.581 5.140 4.570 -0.018 0.000 0.323 265 c C -1.039 172.756 174.090 -0.491 0.000 1.245 265 c CA -0.718 55.175 56.329 -0.726 0.000 1.548 265 c CB 0.054 42.246 42.510 -0.530 0.000 2.214 265 c HN 0.741 nan 8.230 nan 0.000 0.477 266 M N 6.671 125.931 119.600 -0.566 0.000 2.047 266 M HA 0.371 4.840 4.480 -0.018 0.000 0.342 266 M C 0.043 176.221 176.300 -0.204 0.000 1.058 266 M CA -0.037 54.985 55.300 -0.463 0.000 0.991 266 M CB 0.853 32.917 32.600 -0.894 0.000 1.474 266 M HN 0.799 nan 8.290 nan 0.000 0.419 267 D N 0.360 120.703 120.400 -0.094 0.000 2.577 267 D HA 0.353 4.982 4.640 -0.018 0.000 0.248 267 D C 0.199 176.530 176.300 0.051 0.000 1.181 267 D CA -0.628 53.370 54.000 -0.004 0.000 1.083 267 D CB -0.059 40.743 40.800 0.005 0.000 1.198 267 D HN 0.402 nan 8.370 nan 0.000 0.626 268 N N -1.666 117.088 118.700 0.090 0.000 2.701 268 N HA -0.182 4.548 4.740 -0.018 0.000 0.250 268 N C -1.280 174.318 175.510 0.148 0.000 1.046 268 N CA 0.336 53.471 53.050 0.142 0.000 0.733 268 N CB -1.314 37.228 38.487 0.092 0.000 0.973 268 N HN 0.463 nan 8.380 nan 0.000 0.541 269 L N -0.005 121.271 121.223 0.088 0.000 2.334 269 L HA 0.502 4.831 4.340 -0.018 0.000 0.276 269 L C 0.942 177.595 176.870 -0.361 0.000 1.014 269 L CA -0.430 54.413 54.840 0.005 0.000 0.815 269 L CB 1.677 43.820 42.059 0.141 0.000 1.268 269 L HN 0.287 nan 8.230 nan 0.000 0.428 270 S N 2.522 118.009 115.700 -0.355 0.000 2.647 270 S HA 0.396 4.855 4.470 -0.018 0.000 0.284 270 S C 0.913 175.385 174.600 -0.214 0.000 1.134 270 S CA -0.482 57.368 58.200 -0.582 0.000 1.027 270 S CB 1.098 64.170 63.200 -0.213 0.000 1.180 270 S HN 0.682 nan 8.310 nan 0.000 0.521 271 R N -0.372 120.056 120.500 -0.119 0.000 2.173 271 R HA 0.027 4.356 4.340 -0.018 0.000 0.208 271 R C 0.667 177.001 176.300 0.057 0.000 1.035 271 R CA 1.121 57.217 56.100 -0.008 0.000 1.004 271 R CB -0.378 29.920 30.300 -0.003 0.000 0.917 271 R HN 0.686 nan 8.270 nan 0.000 0.462 272 D N 0.221 120.642 120.400 0.035 0.000 2.216 272 D HA -0.077 4.552 4.640 -0.018 0.000 0.208 272 D C 1.865 178.190 176.300 0.041 0.000 0.960 272 D CA 0.770 54.794 54.000 0.039 0.000 0.861 272 D CB -0.092 40.727 40.800 0.031 0.000 0.985 272 D HN 0.272 nan 8.370 nan 0.000 0.493 273 Q N 0.150 119.979 119.800 0.049 0.000 1.975 273 Q HA -0.164 4.165 4.340 -0.018 0.000 0.205 273 Q C 2.129 178.168 176.000 0.065 0.000 0.990 273 Q CA 1.205 57.043 55.803 0.057 0.000 0.845 273 Q CB -0.431 28.347 28.738 0.067 0.000 0.913 273 Q HN 0.228 nan 8.270 nan 0.000 0.420 274 F N 1.356 121.274 119.950 -0.053 0.000 2.065 274 F HA -0.159 4.358 4.527 -0.016 0.000 0.298 274 F C 1.142 176.894 175.800 -0.079 0.000 1.112 274 F CA 1.115 59.061 58.000 -0.090 0.000 1.212 274 F CB -0.236 38.688 39.000 -0.126 0.000 0.975 274 F HN -0.050 nan 8.300 nan 0.000 0.476 275 L N 0.000 121.208 121.223 -0.025 0.000 2.949 275 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 275 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 275 L CB 0.000 42.086 42.059 0.046 0.000 0.961 275 L HN 0.000 nan 8.230 nan 0.000 0.502