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 1fzg_1_F DATA FIRST_RESID 109 DATA SEQUENCE YLQEIYNSNN QKIVNLKEKV AQLEAQCQEP CKDTVQIHDI TGKDcQDIAN DATA SEQUENCE KGAKQSGLYF IKPLKANQQF LVYcEIDGSG NGWTVFQKRL DGSVDFKKNW DATA SEQUENCE IQYKEGFGHL SPTGTTEFWL GNEKIHLIST QSAIPYALRV ELEDWNGRTS DATA SEQUENCE TADYAMFKVG PEADKYRLTY AYFAGGDAGD AFDGFDFGDD PSDKFFTSHN DATA SEQUENCE GMQFSTWDND NDKFEGNcAE QDGSGWWMNK cHAGHLNGVY YQGGTYSKAS DATA SEQUENCE TPNGYDNGII WATWKTRWYS MKKTTMKIIP FNRLT 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 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y C 0.000 175.915 175.900 0.024 0.000 1.272 109 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 109 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 110 L N 1.554 122.904 121.223 0.212 0.000 1.925 110 L HA -0.113 4.227 4.340 0.000 0.000 0.214 110 L C 2.387 179.298 176.870 0.068 0.000 1.091 110 L CA 2.526 57.415 54.840 0.081 0.000 0.768 110 L CB -1.133 40.935 42.059 0.015 0.000 0.887 110 L HN 0.544 nan 8.230 nan 0.000 0.433 111 Q N -0.413 119.414 119.800 0.045 0.000 2.432 111 Q HA -0.024 4.316 4.340 0.000 0.000 0.205 111 Q C 1.299 177.357 176.000 0.098 0.000 0.945 111 Q CA 0.384 56.196 55.803 0.015 0.000 0.924 111 Q CB -0.377 28.353 28.738 -0.013 0.000 1.016 111 Q HN 0.529 nan 8.270 nan 0.000 0.503 112 E N 1.686 121.956 120.200 0.116 0.000 1.891 112 E HA -0.195 4.155 4.350 0.000 0.000 0.221 112 E C 2.086 178.759 176.600 0.122 0.000 0.927 112 E CA 1.560 58.030 56.400 0.118 0.000 0.909 112 E CB -0.432 29.352 29.700 0.140 0.000 0.807 112 E HN 0.323 nan 8.360 nan 0.000 0.591 113 I N 0.372 121.004 120.570 0.102 0.000 2.462 113 I HA -0.320 3.850 4.170 0.000 0.000 0.259 113 I C 2.406 178.584 176.117 0.102 0.000 1.156 113 I CA 1.206 62.550 61.300 0.073 0.000 1.417 113 I CB -0.445 37.585 38.000 0.051 0.000 1.088 113 I HN 0.267 nan 8.210 nan 0.000 0.442 114 Y N 2.196 122.509 120.300 0.020 0.000 2.070 114 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 114 Y C 2.166 178.073 175.900 0.011 0.000 1.148 114 Y CA 1.941 60.051 58.100 0.016 0.000 1.125 114 Y CB -0.152 38.318 38.460 0.017 0.000 0.975 114 Y HN 0.215 nan 8.280 nan 0.000 0.492 115 N N -0.190 118.654 118.700 0.239 0.000 2.449 115 N HA -0.036 4.704 4.740 0.000 0.000 0.191 115 N C 1.479 177.019 175.510 0.051 0.000 1.161 115 N CA 0.758 53.891 53.050 0.137 0.000 0.863 115 N CB -0.135 38.444 38.487 0.153 0.000 0.980 115 N HN 0.356 nan 8.380 nan 0.000 0.458 116 S N 2.502 118.220 115.700 0.031 0.000 2.359 116 S HA -0.110 4.360 4.470 0.000 0.000 0.186 116 S C 1.680 176.268 174.600 -0.020 0.000 1.163 116 S CA 0.867 59.070 58.200 0.005 0.000 1.479 116 S CB -0.616 62.584 63.200 0.001 0.000 0.880 116 S HN 0.466 nan 8.310 nan 0.000 0.395 117 N N 1.606 120.284 118.700 -0.037 0.000 2.165 117 N HA -0.321 4.419 4.740 0.000 0.000 0.198 117 N C 1.565 177.030 175.510 -0.076 0.000 0.999 117 N CA 2.050 55.066 53.050 -0.057 0.000 0.893 117 N CB -1.094 37.347 38.487 -0.076 0.000 1.025 117 N HN 0.653 nan 8.380 nan 0.000 0.456 118 N N 0.436 119.073 118.700 -0.105 0.000 2.520 118 N HA -0.150 4.590 4.740 0.000 0.000 0.185 118 N C 1.780 177.266 175.510 -0.040 0.000 1.068 118 N CA 0.561 53.545 53.050 -0.110 0.000 0.911 118 N CB 0.059 38.444 38.487 -0.169 0.000 0.961 118 N HN 0.369 nan 8.380 nan 0.000 0.446 119 Q N 0.231 120.019 119.800 -0.020 0.000 2.259 119 Q HA 0.126 4.466 4.340 0.000 0.000 0.201 119 Q C 1.652 177.644 176.000 -0.012 0.000 0.938 119 Q CA 0.848 56.647 55.803 -0.006 0.000 0.872 119 Q CB 0.166 28.907 28.738 0.005 0.000 0.971 119 Q HN 0.102 nan 8.270 nan 0.000 0.494 120 K N 0.435 120.824 120.400 -0.018 0.000 2.020 120 K HA -0.195 4.125 4.320 0.000 0.000 0.212 120 K C 1.994 178.583 176.600 -0.019 0.000 1.050 120 K CA 1.725 58.001 56.287 -0.018 0.000 0.929 120 K CB -0.414 32.073 32.500 -0.021 0.000 0.714 120 K HN 0.298 nan 8.250 nan 0.000 0.443 121 I N 0.765 121.319 120.570 -0.026 0.000 2.093 121 I HA -0.420 3.750 4.170 0.000 0.000 0.239 121 I C 2.278 178.386 176.117 -0.016 0.000 1.026 121 I CA 1.707 62.992 61.300 -0.025 0.000 1.295 121 I CB -0.594 37.384 38.000 -0.036 0.000 1.007 121 I HN -0.009 nan 8.210 nan 0.000 0.401 122 V N 0.845 120.752 119.914 -0.012 0.000 2.380 122 V HA -0.319 3.801 4.120 0.000 0.000 0.251 122 V C 1.822 177.913 176.094 -0.006 0.000 1.063 122 V CA 2.610 64.906 62.300 -0.007 0.000 1.055 122 V CB -1.104 30.718 31.823 -0.002 0.000 0.657 122 V HN 0.502 nan 8.190 nan 0.000 0.455 123 N N -0.277 118.419 118.700 -0.007 0.000 2.300 123 N HA -0.063 4.677 4.740 0.000 0.000 0.179 123 N C 1.591 177.097 175.510 -0.008 0.000 1.016 123 N CA 0.600 53.647 53.050 -0.006 0.000 0.876 123 N CB -0.183 38.300 38.487 -0.006 0.000 0.979 123 N HN 0.323 nan 8.380 nan 0.000 0.432 124 L N 1.651 122.868 121.223 -0.010 0.000 2.093 124 L HA -0.036 4.304 4.340 0.000 0.000 0.208 124 L C 1.609 178.474 176.870 -0.009 0.000 1.085 124 L CA 1.701 56.534 54.840 -0.011 0.000 0.755 124 L CB -0.269 41.782 42.059 -0.015 0.000 0.904 124 L HN 0.003 nan 8.230 nan 0.000 0.435 125 K N -0.674 119.721 120.400 -0.009 0.000 2.209 125 K HA -0.134 4.186 4.320 0.000 0.000 0.204 125 K C 1.721 178.318 176.600 -0.006 0.000 1.048 125 K CA 1.182 57.465 56.287 -0.007 0.000 0.940 125 K CB 0.048 32.544 32.500 -0.006 0.000 0.729 125 K HN 0.371 nan 8.250 nan 0.000 0.451 126 E N 0.587 120.784 120.200 -0.005 0.000 2.190 126 E HA -0.077 4.273 4.350 0.000 0.000 0.191 126 E C 1.629 178.226 176.600 -0.004 0.000 0.978 126 E CA 0.801 57.199 56.400 -0.004 0.000 0.839 126 E CB 0.037 29.735 29.700 -0.003 0.000 0.787 126 E HN 0.168 nan 8.360 nan 0.000 0.473 127 K N 0.801 121.197 120.400 -0.005 0.000 2.026 127 K HA -0.069 4.251 4.320 0.000 0.000 0.208 127 K C 2.175 178.772 176.600 -0.005 0.000 1.048 127 K CA 0.991 57.275 56.287 -0.005 0.000 0.929 127 K CB -0.205 32.291 32.500 -0.006 0.000 0.713 127 K HN -0.109 nan 8.250 nan 0.000 0.439 128 V N 1.272 121.182 119.914 -0.006 0.000 2.317 128 V HA -0.348 3.772 4.120 0.000 0.000 0.251 128 V C 2.265 178.357 176.094 -0.004 0.000 1.065 128 V CA 2.203 64.500 62.300 -0.005 0.000 1.049 128 V CB -0.830 30.989 31.823 -0.006 0.000 0.651 128 V HN 0.442 nan 8.190 nan 0.000 0.450 129 A N -0.705 122.112 122.820 -0.004 0.000 1.933 129 A HA -0.269 4.051 4.320 0.000 0.000 0.218 129 A C 2.170 179.752 177.584 -0.003 0.000 1.175 129 A CA 1.837 53.872 52.037 -0.003 0.000 0.628 129 A CB -0.433 18.566 19.000 -0.003 0.000 0.814 129 A HN 0.685 nan 8.150 nan 0.000 0.444 130 Q N -1.035 118.763 119.800 -0.003 0.000 2.167 130 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 130 Q C 1.988 177.986 176.000 -0.003 0.000 0.970 130 Q CA 1.161 56.962 55.803 -0.003 0.000 0.855 130 Q CB -0.362 28.374 28.738 -0.003 0.000 0.911 130 Q HN 0.523 nan 8.270 nan 0.000 0.438 131 L N 1.532 122.752 121.223 -0.004 0.000 2.017 131 L HA -0.181 4.159 4.340 0.000 0.000 0.208 131 L C 2.181 179.049 176.870 -0.004 0.000 1.073 131 L CA 1.866 56.704 54.840 -0.004 0.000 0.745 131 L CB -0.585 41.471 42.059 -0.005 0.000 0.894 131 L HN 0.201 nan 8.230 nan 0.000 0.432 132 E N -0.775 119.423 120.200 -0.004 0.000 2.085 132 E HA -0.249 4.101 4.350 0.000 0.000 0.194 132 E C 1.996 178.595 176.600 -0.003 0.000 0.994 132 E CA 1.229 57.627 56.400 -0.003 0.000 0.801 132 E CB -0.121 29.578 29.700 -0.003 0.000 0.743 132 E HN 0.601 nan 8.360 nan 0.000 0.453 133 A N 0.383 123.201 122.820 -0.003 0.000 2.121 133 A HA -0.155 4.165 4.320 0.000 0.000 0.218 133 A C 1.835 179.417 177.584 -0.003 0.000 1.154 133 A CA 0.936 52.972 52.037 -0.003 0.000 0.679 133 A CB -0.182 18.817 19.000 -0.002 0.000 0.795 133 A HN 0.261 nan 8.150 nan 0.000 0.458 134 Q N -1.799 117.999 119.800 -0.003 0.000 2.403 134 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 134 Q C -0.263 175.735 176.000 -0.004 0.000 0.932 134 Q CA 0.129 55.930 55.803 -0.003 0.000 0.945 134 Q CB 0.091 28.827 28.738 -0.004 0.000 1.045 134 Q HN 0.623 nan 8.270 nan 0.000 0.511 135 C N 1.127 120.424 119.300 -0.004 0.000 3.163 135 C HA 0.311 4.771 4.460 0.000 0.000 0.228 135 C C 0.797 175.785 174.990 -0.003 0.000 1.593 135 C CA -0.645 58.371 59.018 -0.004 0.000 1.489 135 C CB -0.025 27.713 27.740 -0.004 0.000 2.294 135 C HN 0.407 nan 8.230 nan 0.000 0.508 136 Q N -0.108 119.690 119.800 -0.003 0.000 2.477 136 Q HA 0.170 4.510 4.340 0.000 0.000 0.252 136 Q C 0.461 176.459 176.000 -0.003 0.000 0.869 136 Q CA 0.441 56.242 55.803 -0.003 0.000 0.969 136 Q CB 0.387 29.124 28.738 -0.003 0.000 1.144 136 Q HN 0.583 nan 8.270 nan 0.000 0.577 137 E N 3.108 123.306 120.200 -0.004 0.000 2.373 137 E HA 0.216 4.566 4.350 0.000 0.000 0.267 137 E C -1.815 174.782 176.600 -0.005 0.000 1.032 137 E CA -1.290 55.108 56.400 -0.004 0.000 0.889 137 E CB 0.356 30.053 29.700 -0.005 0.000 0.984 137 E HN 0.134 nan 8.360 nan 0.000 0.425 138 P HA 0.161 nan 4.420 nan 0.000 0.274 138 P C -0.212 177.083 177.300 -0.008 0.000 1.256 138 P CA -0.497 62.599 63.100 -0.006 0.000 0.795 138 P CB 0.500 32.197 31.700 -0.007 0.000 1.038 139 C N 0.435 119.729 119.300 -0.009 0.000 2.703 139 C HA 0.106 4.566 4.460 0.000 0.000 0.411 139 C C 1.113 176.095 174.990 -0.013 0.000 1.290 139 C CA -0.237 58.774 59.018 -0.011 0.000 2.054 139 C CB -0.987 26.746 27.740 -0.012 0.000 2.732 139 C HN 0.499 nan 8.230 nan 0.000 0.650 140 K N 2.079 122.470 120.400 -0.014 0.000 2.276 140 K HA 0.106 4.426 4.320 0.000 0.000 0.285 140 K C -0.443 176.144 176.600 -0.021 0.000 1.062 140 K CA -0.127 56.150 56.287 -0.017 0.000 0.918 140 K CB 0.404 32.895 32.500 -0.015 0.000 1.055 140 K HN 0.688 nan 8.250 nan 0.000 0.477 141 D N 3.049 123.434 120.400 -0.025 0.000 2.295 141 D HA -0.003 4.637 4.640 0.000 0.000 0.248 141 D C 1.061 177.338 176.300 -0.038 0.000 1.154 141 D CA -0.124 53.857 54.000 -0.032 0.000 0.857 141 D CB 1.613 42.392 40.800 -0.035 0.000 1.117 141 D HN 0.687 nan 8.370 nan 0.000 0.468 142 T N 0.153 114.684 114.554 -0.038 0.000 3.007 142 T HA -0.071 4.279 4.350 0.000 0.000 0.270 142 T C 1.127 175.794 174.700 -0.055 0.000 1.107 142 T CA 0.274 62.350 62.100 -0.040 0.000 1.118 142 T CB -0.190 68.658 68.868 -0.034 0.000 0.889 142 T HN 0.186 nan 8.240 nan 0.000 0.506 143 V N 0.493 120.368 119.914 -0.065 0.000 2.383 143 V HA 0.577 4.697 4.120 0.000 0.000 0.275 143 V C -0.816 175.208 176.094 -0.118 0.000 1.036 143 V CA -0.773 61.474 62.300 -0.089 0.000 0.889 143 V CB 1.059 32.831 31.823 -0.085 0.000 0.985 143 V HN 0.438 nan 8.190 nan 0.000 0.459 144 Q N 4.744 124.439 119.800 -0.174 0.000 2.377 144 Q HA 0.658 4.998 4.340 0.000 0.000 0.271 144 Q C -1.083 174.677 176.000 -0.400 0.000 1.077 144 Q CA -0.761 54.900 55.803 -0.237 0.000 0.820 144 Q CB 2.879 31.482 28.738 -0.225 0.000 1.347 144 Q HN 0.869 nan 8.270 nan 0.000 0.444 145 I N 2.308 122.648 120.570 -0.384 0.000 2.354 145 I HA 0.275 4.445 4.170 0.000 0.000 0.292 145 I C -0.234 175.571 176.117 -0.520 0.000 0.989 145 I CA -0.591 60.423 61.300 -0.476 0.000 1.188 145 I CB 1.013 38.815 38.000 -0.330 0.000 1.342 145 I HN 0.641 nan 8.210 nan 0.000 0.457 146 H N 3.522 122.356 119.070 -0.393 0.000 2.703 146 H HA 0.056 4.612 4.556 0.000 0.000 0.377 146 H C -0.221 175.064 175.328 -0.071 0.000 1.392 146 H CA 0.082 55.955 56.048 -0.293 0.000 1.458 146 H CB 0.663 30.093 29.762 -0.554 0.000 1.529 146 H HN 0.562 nan 8.280 nan 0.000 0.619 147 D N -0.335 120.159 120.400 0.157 0.000 2.433 147 D HA 0.156 4.796 4.640 0.000 0.000 0.211 147 D C -0.366 176.038 176.300 0.173 0.000 1.114 147 D CA -0.073 54.016 54.000 0.149 0.000 0.837 147 D CB 0.391 41.249 40.800 0.097 0.000 0.984 147 D HN 0.254 nan 8.370 nan 0.000 0.505 148 I N 1.990 122.701 120.570 0.235 0.000 2.471 148 I HA 0.162 4.332 4.170 0.000 0.000 0.286 148 I C 0.651 176.900 176.117 0.219 0.000 1.079 148 I CA 0.268 61.686 61.300 0.197 0.000 1.398 148 I CB 0.826 38.936 38.000 0.182 0.000 1.403 148 I HN -0.030 nan 8.210 nan 0.000 0.530 149 T N 2.388 117.016 114.554 0.122 0.000 2.905 149 T HA 0.982 5.332 4.350 0.000 0.000 0.283 149 T C 0.015 174.724 174.700 0.015 0.000 1.031 149 T CA -0.792 61.362 62.100 0.090 0.000 1.002 149 T CB 2.009 70.920 68.868 0.072 0.000 1.200 149 T HN 0.840 nan 8.240 nan 0.000 0.560 150 G N -0.595 108.198 108.800 -0.013 0.000 2.320 150 G HA2 0.334 4.294 3.960 0.000 0.000 0.296 150 G HA3 0.334 4.294 3.960 0.000 0.000 0.296 150 G C -0.182 174.690 174.900 -0.047 0.000 1.306 150 G CA -0.819 44.260 45.100 -0.035 0.000 0.836 150 G HN 0.558 nan 8.290 nan 0.000 0.517 151 K N -0.378 120.002 120.400 -0.033 0.000 2.211 151 K HA 0.071 4.391 4.320 0.000 0.000 0.203 151 K C 0.376 176.964 176.600 -0.019 0.000 1.050 151 K CA 2.022 58.298 56.287 -0.019 0.000 0.945 151 K CB -0.065 32.445 32.500 0.017 0.000 0.732 151 K HN 0.689 nan 8.250 nan 0.000 0.451 152 D N -3.722 116.666 120.400 -0.021 0.000 2.738 152 D HA 0.025 4.665 4.640 0.000 0.000 0.308 152 D C 0.183 176.452 176.300 -0.052 0.000 1.311 152 D CA -0.727 53.268 54.000 -0.009 0.000 0.799 152 D CB 0.061 40.919 40.800 0.096 0.000 1.332 152 D HN -0.214 nan 8.370 nan 0.000 0.441 153 c N -0.766 117.802 118.600 -0.052 0.000 2.419 153 c HA -0.037 4.533 4.570 0.000 0.000 0.283 153 c C 2.205 176.201 174.090 -0.157 0.000 1.373 153 c CA 1.053 57.300 56.329 -0.137 0.000 1.781 153 c CB -1.021 41.429 42.510 -0.099 0.000 1.886 153 c HN 0.553 nan 8.230 nan 0.000 0.520 154 Q N 1.535 121.271 119.800 -0.107 0.000 2.083 154 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 154 Q C 1.779 177.704 176.000 -0.125 0.000 0.969 154 Q CA 1.877 57.597 55.803 -0.137 0.000 0.838 154 Q CB -0.590 28.067 28.738 -0.135 0.000 0.900 154 Q HN 0.638 nan 8.270 nan 0.000 0.436 155 D N -0.432 119.911 120.400 -0.094 0.000 2.117 155 D HA -0.124 4.516 4.640 0.000 0.000 0.197 155 D C 1.812 178.047 176.300 -0.108 0.000 0.987 155 D CA 1.062 55.012 54.000 -0.084 0.000 0.829 155 D CB -0.176 40.593 40.800 -0.053 0.000 0.961 155 D HN 0.384 nan 8.370 nan 0.000 0.460 156 I N 0.469 120.947 120.570 -0.154 0.000 2.208 156 I HA -0.271 3.899 4.170 0.000 0.000 0.245 156 I C 2.505 178.495 176.117 -0.212 0.000 1.097 156 I CA 1.199 62.370 61.300 -0.214 0.000 1.363 156 I CB -0.283 37.483 38.000 -0.390 0.000 1.051 156 I HN 0.048 nan 8.210 nan 0.000 0.413 157 A N 0.959 123.650 122.820 -0.215 0.000 1.858 157 A HA -0.216 4.104 4.320 0.000 0.000 0.216 157 A C 1.940 179.454 177.584 -0.116 0.000 1.190 157 A CA 1.901 53.838 52.037 -0.166 0.000 0.617 157 A CB -0.783 18.122 19.000 -0.157 0.000 0.827 157 A HN 0.420 nan 8.150 nan 0.000 0.443 158 N N 0.092 118.727 118.700 -0.107 0.000 2.503 158 N HA -0.133 4.607 4.740 0.000 0.000 0.189 158 N C 1.068 176.538 175.510 -0.067 0.000 1.048 158 N CA 1.220 54.220 53.050 -0.082 0.000 0.905 158 N CB -0.261 38.179 38.487 -0.078 0.000 0.951 158 N HN 0.588 nan 8.380 nan 0.000 0.446 159 K N -0.900 119.457 120.400 -0.071 0.000 2.358 159 K HA 0.188 4.508 4.320 0.000 0.000 0.197 159 K C 0.776 177.351 176.600 -0.041 0.000 1.025 159 K CA 0.298 56.556 56.287 -0.049 0.000 1.104 159 K CB 0.624 33.099 32.500 -0.041 0.000 0.855 159 K HN 0.198 nan 8.250 nan 0.000 0.531 160 G N 0.912 109.680 108.800 -0.054 0.000 2.195 160 G HA2 -0.261 3.699 3.960 0.000 0.000 0.224 160 G HA3 -0.261 3.699 3.960 0.000 0.000 0.224 160 G C 0.252 175.125 174.900 -0.046 0.000 0.990 160 G CA -0.162 44.913 45.100 -0.043 0.000 0.639 160 G HN 0.405 nan 8.290 nan 0.000 0.514 161 A N 0.119 122.900 122.820 -0.065 0.000 2.587 161 A HA 0.471 4.791 4.320 0.000 0.000 0.235 161 A C 1.072 178.615 177.584 -0.068 0.000 1.044 161 A CA 1.175 53.176 52.037 -0.061 0.000 0.754 161 A CB 0.261 19.165 19.000 -0.161 0.000 0.968 161 A HN 0.248 nan 8.150 nan 0.000 0.509 162 K N 1.592 121.962 120.400 -0.050 0.000 2.646 162 K HA 0.150 4.470 4.320 0.000 0.000 0.206 162 K C -0.277 176.303 176.600 -0.033 0.000 1.069 162 K CA 0.069 56.331 56.287 -0.041 0.000 1.067 162 K CB 0.650 33.132 32.500 -0.030 0.000 0.807 162 K HN 0.911 nan 8.250 nan 0.000 0.482 163 Q N -1.034 118.746 119.800 -0.032 0.000 2.327 163 Q HA 0.296 4.636 4.340 0.000 0.000 0.265 163 Q C -0.820 175.214 176.000 0.056 0.000 0.993 163 Q CA -0.363 55.436 55.803 -0.007 0.000 0.885 163 Q CB 0.796 29.504 28.738 -0.051 0.000 1.379 163 Q HN -0.157 nan 8.270 nan 0.000 0.408 164 S N 0.581 116.322 115.700 0.069 0.000 2.560 164 S HA 0.682 5.152 4.470 0.000 0.000 0.276 164 S C 0.492 175.222 174.600 0.217 0.000 1.350 164 S CA 1.254 59.501 58.200 0.079 0.000 1.024 164 S CB 0.244 63.509 63.200 0.108 0.000 0.864 164 S HN 1.070 nan 8.310 nan 0.000 0.536 165 G N 0.553 109.484 108.800 0.219 0.000 2.339 165 G HA2 0.155 4.115 3.960 0.000 0.000 0.275 165 G HA3 0.155 4.115 3.960 0.000 0.000 0.275 165 G C -1.912 173.158 174.900 0.282 0.000 1.323 165 G CA -1.095 44.224 45.100 0.365 0.000 0.927 165 G HN 0.675 nan 8.290 nan 0.000 0.486 166 L N 0.401 121.642 121.223 0.030 0.000 2.292 166 L HA 0.752 5.092 4.340 0.000 0.000 0.284 166 L C -0.639 176.016 176.870 -0.359 0.000 1.065 166 L CA -0.631 54.156 54.840 -0.088 0.000 0.806 166 L CB 0.840 42.776 42.059 -0.206 0.000 1.175 166 L HN 0.550 nan 8.230 nan 0.000 0.431 167 Y N 1.403 121.638 120.300 -0.108 0.000 2.644 167 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 167 Y C -0.626 175.136 175.900 -0.230 0.000 1.119 167 Y CA -0.821 57.214 58.100 -0.109 0.000 1.060 167 Y CB 1.724 40.179 38.460 -0.008 0.000 1.294 167 Y HN 0.201 nan 8.280 nan 0.000 0.472 168 F N 2.507 122.526 119.950 0.115 0.000 2.443 168 F HA 0.652 5.179 4.527 0.000 0.000 0.335 168 F C 0.080 175.827 175.800 -0.088 0.000 1.104 168 F CA -1.114 56.879 58.000 -0.012 0.000 1.013 168 F CB 1.263 40.249 39.000 -0.023 0.000 1.136 168 F HN 0.269 nan 8.300 nan 0.000 0.470 169 I N 0.083 120.609 120.570 -0.074 0.000 2.846 169 I HA 0.666 4.836 4.170 0.000 0.000 0.307 169 I C -1.210 174.691 176.117 -0.360 0.000 1.053 169 I CA -1.076 60.101 61.300 -0.205 0.000 1.050 169 I CB 2.424 40.278 38.000 -0.243 0.000 1.239 169 I HN 0.545 nan 8.210 nan 0.000 0.439 170 K N 4.727 124.992 120.400 -0.226 0.000 2.664 170 K HA 0.541 4.861 4.320 0.000 0.000 0.234 170 K C -2.779 173.762 176.600 -0.098 0.000 0.980 170 K CA -1.540 54.631 56.287 -0.193 0.000 0.996 170 K CB 1.393 33.833 32.500 -0.100 0.000 1.190 170 K HN 0.376 nan 8.250 nan 0.000 0.479 171 P HA -0.043 nan 4.420 nan 0.000 0.269 171 P C 0.808 178.125 177.300 0.028 0.000 1.217 171 P CA -0.130 62.978 63.100 0.013 0.000 0.783 171 P CB 0.668 32.417 31.700 0.082 0.000 0.898 172 L N 1.255 122.495 121.223 0.029 0.000 2.051 172 L HA -0.266 4.074 4.340 0.000 0.000 0.214 172 L C 2.075 178.964 176.870 0.031 0.000 1.076 172 L CA 1.977 56.833 54.840 0.026 0.000 0.758 172 L CB -0.793 41.282 42.059 0.027 0.000 0.890 172 L HN 0.494 nan 8.230 nan 0.000 0.433 173 K N -0.065 120.357 120.400 0.037 0.000 2.314 173 K HA 0.249 4.569 4.320 0.000 0.000 0.198 173 K C 0.935 177.574 176.600 0.066 0.000 1.045 173 K CA 0.444 56.758 56.287 0.044 0.000 0.988 173 K CB -0.091 32.429 32.500 0.034 0.000 0.783 173 K HN 0.161 nan 8.250 nan 0.000 0.484 174 A N 3.144 126.018 122.820 0.090 0.000 2.445 174 A HA 0.069 4.389 4.320 0.000 0.000 0.242 174 A C 0.099 177.736 177.584 0.089 0.000 1.075 174 A CA -0.310 51.803 52.037 0.127 0.000 0.777 174 A CB -0.081 19.053 19.000 0.223 0.000 1.013 174 A HN 0.541 nan 8.150 nan 0.000 0.493 175 N N -0.286 118.467 118.700 0.088 0.000 2.338 175 N HA 0.394 5.134 4.740 0.000 0.000 0.251 175 N C -0.540 175.002 175.510 0.054 0.000 1.199 175 N CA -0.241 52.843 53.050 0.057 0.000 0.879 175 N CB 0.849 39.364 38.487 0.048 0.000 1.159 175 N HN 0.479 nan 8.380 nan 0.000 0.514 176 Q N 0.562 120.411 119.800 0.081 0.000 2.468 176 Q HA 0.159 4.499 4.340 0.000 0.000 0.263 176 Q C -1.497 174.583 176.000 0.133 0.000 0.979 176 Q CA -0.574 55.273 55.803 0.074 0.000 0.932 176 Q CB 1.338 30.122 28.738 0.077 0.000 1.462 176 Q HN 0.434 nan 8.270 nan 0.000 0.403 177 Q N 1.671 121.496 119.800 0.042 0.000 2.407 177 Q HA 0.760 5.100 4.340 0.000 0.000 0.214 177 Q C -0.499 175.629 176.000 0.212 0.000 1.043 177 Q CA -0.452 55.347 55.803 -0.007 0.000 0.983 177 Q CB 0.794 29.438 28.738 -0.156 0.000 1.211 177 Q HN 0.505 nan 8.270 nan 0.000 0.564 178 F N -3.234 116.844 119.950 0.214 0.000 2.703 178 F HA 0.446 4.974 4.527 0.000 0.000 0.308 178 F C -1.788 174.212 175.800 0.334 0.000 1.126 178 F CA -1.637 56.525 58.000 0.271 0.000 0.959 178 F CB 0.639 39.705 39.000 0.111 0.000 1.297 178 F HN 0.435 nan 8.300 nan 0.000 0.441 179 L N 3.899 125.363 121.223 0.401 0.000 2.410 179 L HA 0.651 4.991 4.340 0.000 0.000 0.273 179 L C -0.239 176.669 176.870 0.064 0.000 1.144 179 L CA -0.173 54.652 54.840 -0.025 0.000 0.863 179 L CB 0.772 42.725 42.059 -0.175 0.000 1.140 179 L HN 0.725 nan 8.230 nan 0.000 0.463 180 V N 2.803 122.732 119.914 0.026 0.000 3.113 180 V HA 0.508 4.628 4.120 0.000 0.000 0.316 180 V C -1.113 175.031 176.094 0.084 0.000 1.125 180 V CA -1.080 61.266 62.300 0.076 0.000 1.026 180 V CB 1.559 33.455 31.823 0.121 0.000 1.080 180 V HN 0.611 nan 8.190 nan 0.000 0.444 181 Y N 1.376 121.668 120.300 -0.014 0.000 2.369 181 Y HA 0.684 5.234 4.550 0.000 0.000 0.337 181 Y C -0.126 175.860 175.900 0.143 0.000 0.961 181 Y CA -1.130 56.996 58.100 0.043 0.000 1.186 181 Y CB 0.548 39.004 38.460 -0.008 0.000 1.139 181 Y HN 0.903 nan 8.280 nan 0.000 0.494 182 c N 5.546 123.902 118.600 -0.405 0.000 2.401 182 c HA 0.339 4.909 4.570 0.000 0.000 0.365 182 c C 0.135 173.869 174.090 -0.592 0.000 1.250 182 c CA -0.750 55.357 56.329 -0.370 0.000 2.131 182 c CB 0.506 42.834 42.510 -0.303 0.000 2.445 182 c HN 0.788 nan 8.230 nan 0.000 0.550 183 E N 2.012 122.048 120.200 -0.274 0.000 2.073 183 E HA 0.431 4.781 4.350 0.000 0.000 0.269 183 E C -1.156 175.448 176.600 0.006 0.000 0.917 183 E CA -0.207 56.117 56.400 -0.127 0.000 0.757 183 E CB 0.580 30.298 29.700 0.030 0.000 1.111 183 E HN 0.561 nan 8.360 nan 0.000 0.410 184 I N 5.164 125.718 120.570 -0.027 0.000 2.306 184 I HA 0.058 4.228 4.170 0.000 0.000 0.288 184 I C 0.132 176.266 176.117 0.029 0.000 1.036 184 I CA -0.691 60.600 61.300 -0.015 0.000 1.221 184 I CB 0.718 38.678 38.000 -0.067 0.000 1.385 184 I HN 0.421 nan 8.210 nan 0.000 0.472 185 D N 5.102 125.541 120.400 0.065 0.000 2.341 185 D HA 0.036 4.676 4.640 0.000 0.000 0.245 185 D C 1.225 177.538 176.300 0.023 0.000 1.106 185 D CA -0.614 53.424 54.000 0.063 0.000 0.905 185 D CB 1.629 42.491 40.800 0.103 0.000 1.202 185 D HN 0.609 nan 8.370 nan 0.000 0.426 186 G N 0.848 109.657 108.800 0.015 0.000 2.916 186 G HA2 -0.148 3.812 3.960 0.000 0.000 0.205 186 G HA3 -0.148 3.812 3.960 0.000 0.000 0.205 186 G C 1.028 175.925 174.900 -0.005 0.000 1.163 186 G CA -0.072 45.028 45.100 0.001 0.000 0.821 186 G HN 0.455 nan 8.290 nan 0.000 0.515 187 S N -0.645 115.054 115.700 -0.001 0.000 2.575 187 S HA 0.357 4.827 4.470 0.000 0.000 0.215 187 S C 1.879 176.461 174.600 -0.031 0.000 0.966 187 S CA 0.797 58.990 58.200 -0.012 0.000 0.911 187 S CB -0.005 63.195 63.200 -0.000 0.000 0.780 187 S HN 1.077 nan 8.310 nan 0.000 0.514 188 G N 1.586 110.363 108.800 -0.039 0.000 2.175 188 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 188 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 188 G C -0.239 174.606 174.900 -0.092 0.000 0.982 188 G CA -0.405 44.657 45.100 -0.063 0.000 0.641 188 G HN 0.438 nan 8.290 nan 0.000 0.527 189 N N 0.877 119.525 118.700 -0.086 0.000 2.426 189 N HA 0.563 5.303 4.740 0.000 0.000 0.275 189 N C 0.325 175.746 175.510 -0.149 0.000 1.019 189 N CA 0.608 53.560 53.050 -0.163 0.000 0.941 189 N CB 1.514 39.900 38.487 -0.169 0.000 1.123 189 N HN 0.492 nan 8.380 nan 0.000 0.486 190 G N 1.714 110.382 108.800 -0.220 0.000 2.547 190 G HA2 0.353 4.313 3.960 0.000 0.000 0.327 190 G HA3 0.353 4.313 3.960 0.000 0.000 0.327 190 G C -0.905 173.895 174.900 -0.166 0.000 1.118 190 G CA -0.540 44.462 45.100 -0.163 0.000 1.022 190 G HN 0.439 nan 8.290 nan 0.000 0.464 191 W N 1.804 123.061 121.300 -0.072 0.000 2.316 191 W HA 0.405 5.065 4.660 0.000 0.000 0.311 191 W C 0.488 176.984 176.519 -0.040 0.000 1.217 191 W CA -0.404 56.921 57.345 -0.033 0.000 1.199 191 W CB 1.425 30.864 29.460 -0.034 0.000 1.202 191 W HN 0.268 nan 8.180 nan 0.000 0.528 192 T N 3.447 118.151 114.554 0.249 0.000 2.723 192 T HA 0.286 4.636 4.350 0.000 0.000 0.297 192 T C -0.064 174.787 174.700 0.252 0.000 0.925 192 T CA -0.582 61.633 62.100 0.191 0.000 1.030 192 T CB 0.208 69.168 68.868 0.154 0.000 0.905 192 T HN 0.077 nan 8.240 nan 0.000 0.502 193 V N 5.626 125.694 119.914 0.257 0.000 2.498 193 V HA 0.262 4.382 4.120 0.000 0.000 0.279 193 V C 0.639 176.938 176.094 0.341 0.000 1.048 193 V CA -0.308 62.140 62.300 0.247 0.000 0.967 193 V CB 0.273 32.333 31.823 0.394 0.000 0.988 193 V HN 0.960 nan 8.190 nan 0.000 0.473 194 F N 1.294 121.285 119.950 0.069 0.000 2.752 194 F HA 0.478 5.005 4.527 0.000 0.000 0.310 194 F C 0.434 176.020 175.800 -0.356 0.000 1.097 194 F CA -0.102 57.862 58.000 -0.060 0.000 1.238 194 F CB 0.323 39.208 39.000 -0.191 0.000 1.061 194 F HN 0.435 nan 8.300 nan 0.000 0.591 195 Q N 1.833 121.288 119.800 -0.575 0.000 2.345 195 Q HA 0.483 4.823 4.340 0.000 0.000 0.275 195 Q C -1.981 173.643 176.000 -0.627 0.000 1.063 195 Q CA -0.612 54.898 55.803 -0.489 0.000 0.819 195 Q CB 2.714 31.467 28.738 0.025 0.000 1.356 195 Q HN 0.238 nan 8.270 nan 0.000 0.418 196 K N 2.566 122.595 120.400 -0.618 0.000 2.589 196 K HA 0.447 4.767 4.320 0.000 0.000 0.253 196 K C -1.800 174.671 176.600 -0.214 0.000 0.974 196 K CA -0.358 55.671 56.287 -0.429 0.000 0.835 196 K CB 1.084 33.272 32.500 -0.520 0.000 1.272 196 K HN 0.483 nan 8.250 nan 0.000 0.444 197 R N 4.513 124.919 120.500 -0.156 0.000 2.637 197 R HA 0.596 4.936 4.340 0.000 0.000 0.291 197 R C 0.078 176.350 176.300 -0.046 0.000 0.963 197 R CA -0.737 55.307 56.100 -0.093 0.000 0.901 197 R CB 0.956 31.201 30.300 -0.091 0.000 1.160 197 R HN 0.752 nan 8.270 nan 0.000 0.457 198 L N -1.927 119.266 121.223 -0.049 0.000 3.923 198 L HA 0.360 4.700 4.340 0.000 0.000 0.374 198 L C -0.319 176.460 176.870 -0.152 0.000 1.137 198 L CA -0.438 54.366 54.840 -0.060 0.000 1.351 198 L CB 0.396 42.409 42.059 -0.077 0.000 1.720 198 L HN 0.475 nan 8.230 nan 0.000 0.634 199 D N -0.199 119.955 120.400 -0.410 0.000 2.665 199 D HA 0.405 5.045 4.640 0.000 0.000 0.287 199 D C 0.086 175.703 176.300 -1.138 0.000 1.266 199 D CA -0.078 53.538 54.000 -0.639 0.000 0.830 199 D CB 1.055 41.702 40.800 -0.255 0.000 1.356 199 D HN -0.074 nan 8.370 nan 0.000 0.437 200 G N -0.832 107.394 108.800 -0.957 0.000 3.949 200 G HA2 0.306 4.266 3.960 0.000 0.000 0.295 200 G HA3 0.306 4.266 3.960 0.000 0.000 0.295 200 G C 0.791 175.580 174.900 -0.185 0.000 1.286 200 G CA 0.265 44.993 45.100 -0.621 0.000 1.171 200 G HN 0.473 nan 8.290 nan 0.000 0.586 201 S N -0.909 114.705 115.700 -0.143 0.000 2.436 201 S HA 0.077 4.547 4.470 0.000 0.000 0.228 201 S C 0.801 175.440 174.600 0.066 0.000 1.014 201 S CA 0.199 58.384 58.200 -0.025 0.000 0.950 201 S CB 0.190 63.372 63.200 -0.029 0.000 0.784 201 S HN 0.019 nan 8.310 nan 0.000 0.504 202 V N 2.923 122.932 119.914 0.160 0.000 2.427 202 V HA 0.391 4.511 4.120 0.000 0.000 0.286 202 V C -0.373 175.902 176.094 0.301 0.000 1.034 202 V CA -0.969 61.469 62.300 0.231 0.000 0.893 202 V CB 1.502 33.507 31.823 0.303 0.000 0.982 202 V HN 0.307 nan 8.190 nan 0.000 0.452 203 D N 2.691 123.179 120.400 0.147 0.000 2.317 203 D HA 0.179 4.819 4.640 0.000 0.000 0.252 203 D C 0.066 176.395 176.300 0.048 0.000 1.174 203 D CA 0.038 54.108 54.000 0.116 0.000 0.866 203 D CB 0.918 41.728 40.800 0.016 0.000 1.127 203 D HN 0.392 nan 8.370 nan 0.000 0.467 204 F N 2.152 122.125 119.950 0.038 0.000 2.695 204 F HA 0.164 4.691 4.527 0.000 0.000 0.303 204 F C 1.566 177.407 175.800 0.068 0.000 1.091 204 F CA -0.204 57.849 58.000 0.090 0.000 1.300 204 F CB 0.271 39.393 39.000 0.204 0.000 1.071 204 F HN 0.225 nan 8.300 nan 0.000 0.578 205 K N 2.201 122.686 120.400 0.142 0.000 2.083 205 K HA 0.077 4.397 4.320 0.000 0.000 0.246 205 K C -0.295 176.358 176.600 0.089 0.000 1.160 205 K CA 0.111 56.491 56.287 0.155 0.000 1.060 205 K CB -0.207 32.352 32.500 0.097 0.000 1.417 205 K HN -0.139 nan 8.250 nan 0.000 0.329 206 K N 1.690 122.150 120.400 0.101 0.000 2.295 206 K HA 0.219 4.539 4.320 0.000 0.000 0.239 206 K C -0.104 176.649 176.600 0.255 0.000 0.991 206 K CA -0.917 55.338 56.287 -0.054 0.000 0.845 206 K CB 1.323 33.326 32.500 -0.829 0.000 1.197 206 K HN 0.591 nan 8.250 nan 0.000 0.441 207 N N -0.920 117.881 118.700 0.170 0.000 2.418 207 N HA 0.048 4.788 4.740 0.000 0.000 0.283 207 N C 1.098 176.709 175.510 0.168 0.000 1.267 207 N CA -0.540 52.555 53.050 0.075 0.000 0.975 207 N CB 0.171 38.661 38.487 0.005 0.000 1.167 207 N HN 0.691 nan 8.380 nan 0.000 0.581 208 W N 0.175 121.433 121.300 -0.070 0.000 2.302 208 W HA -0.261 4.399 4.660 0.000 0.000 0.320 208 W C 1.196 177.759 176.519 0.073 0.000 1.241 208 W CA 1.447 58.803 57.345 0.019 0.000 1.264 208 W CB -0.277 29.153 29.460 -0.049 0.000 1.154 208 W HN 0.496 nan 8.180 nan 0.000 0.483 209 I N 1.184 121.844 120.570 0.151 0.000 2.179 209 I HA -0.349 3.821 4.170 0.000 0.000 0.242 209 I C 2.606 178.719 176.117 -0.007 0.000 1.088 209 I CA 1.902 63.245 61.300 0.071 0.000 1.357 209 I CB -1.369 36.691 38.000 0.100 0.000 1.051 209 I HN 0.066 nan 8.210 nan 0.000 0.409 210 Q N -0.841 118.962 119.800 0.005 0.000 2.084 210 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 210 Q C 2.242 178.267 176.000 0.042 0.000 0.978 210 Q CA 1.614 57.409 55.803 -0.014 0.000 0.844 210 Q CB -0.291 28.357 28.738 -0.149 0.000 0.898 210 Q HN 0.510 nan 8.270 nan 0.000 0.426 211 Y N 0.909 121.169 120.300 -0.068 0.000 2.421 211 Y HA -0.166 4.384 4.550 0.000 0.000 0.292 211 Y C 2.326 178.062 175.900 -0.273 0.000 1.136 211 Y CA 1.168 59.178 58.100 -0.151 0.000 1.255 211 Y CB 0.136 38.332 38.460 -0.439 0.000 0.991 211 Y HN 0.026 nan 8.280 nan 0.000 0.552 212 K N -0.002 120.241 120.400 -0.263 0.000 2.128 212 K HA -0.091 4.229 4.320 0.000 0.000 0.202 212 K C 1.478 177.947 176.600 -0.217 0.000 1.050 212 K CA 1.180 57.232 56.287 -0.392 0.000 0.966 212 K CB 0.142 32.428 32.500 -0.355 0.000 0.759 212 K HN 0.069 nan 8.250 nan 0.000 0.454 213 E N 0.419 120.554 120.200 -0.108 0.000 2.230 213 E HA 0.092 4.442 4.350 0.000 0.000 0.192 213 E C 0.586 177.141 176.600 -0.076 0.000 0.987 213 E CA 0.895 57.242 56.400 -0.088 0.000 0.841 213 E CB 0.450 30.126 29.700 -0.039 0.000 0.783 213 E HN 0.534 nan 8.360 nan 0.000 0.481 214 G N 0.991 109.799 108.800 0.014 0.000 2.617 214 G HA2 0.040 4.000 3.960 0.000 0.000 0.686 214 G HA3 0.040 4.000 3.960 0.000 0.000 0.686 214 G C -0.636 174.298 174.900 0.056 0.000 1.214 214 G CA -0.459 44.628 45.100 -0.021 0.000 0.796 214 G HN 0.147 nan 8.290 nan 0.000 0.654 215 F N -0.661 119.231 119.950 -0.096 0.000 2.745 215 F HA 0.938 5.465 4.527 0.000 0.000 0.316 215 F C 0.879 176.601 175.800 -0.131 0.000 1.155 215 F CA -0.117 57.776 58.000 -0.177 0.000 0.937 215 F CB 0.975 39.813 39.000 -0.271 0.000 1.361 215 F HN 2.519 nan 8.300 nan 0.000 0.472 216 G N 0.723 109.505 108.800 -0.029 0.000 2.632 216 G HA2 0.084 4.044 3.960 0.000 0.000 0.224 216 G HA3 0.084 4.044 3.960 0.000 0.000 0.224 216 G C -1.770 172.977 174.900 -0.255 0.000 1.341 216 G CA -0.147 44.939 45.100 -0.024 0.000 0.880 216 G HN 1.298 nan 8.290 nan 0.000 0.566 217 H N -1.476 117.616 119.070 0.036 0.000 2.806 217 H HA 0.652 5.208 4.556 0.000 0.000 0.367 217 H C -0.022 175.200 175.328 -0.177 0.000 1.136 217 H CA -0.781 55.231 56.048 -0.060 0.000 1.178 217 H CB 1.588 31.333 29.762 -0.028 0.000 1.718 217 H HN 0.516 nan 8.280 nan 0.000 0.540 218 L N 2.696 123.818 121.223 -0.168 0.000 2.276 218 L HA 0.428 4.768 4.340 0.000 0.000 0.286 218 L C -0.150 176.619 176.870 -0.168 0.000 1.061 218 L CA -0.473 54.180 54.840 -0.311 0.000 0.807 218 L CB 0.833 42.696 42.059 -0.328 0.000 1.177 218 L HN 0.659 nan 8.230 nan 0.000 0.429 219 S N 2.105 117.686 115.700 -0.199 0.000 2.536 219 S HA 0.550 5.020 4.470 0.000 0.000 0.298 219 S C -2.265 172.249 174.600 -0.144 0.000 1.083 219 S CA -1.456 56.657 58.200 -0.145 0.000 0.995 219 S CB 2.193 65.318 63.200 -0.126 0.000 1.058 219 S HN 0.277 nan 8.310 nan 0.000 0.488 220 P HA -0.068 nan 4.420 nan 0.000 0.217 220 P C 1.502 178.849 177.300 0.077 0.000 1.150 220 P CA 1.638 64.757 63.100 0.031 0.000 0.832 220 P CB -0.310 31.384 31.700 -0.010 0.000 0.787 221 T N -5.053 109.491 114.554 -0.017 0.000 3.148 221 T HA 0.276 4.626 4.350 0.000 0.000 0.253 221 T C 1.321 175.964 174.700 -0.095 0.000 1.134 221 T CA 0.335 62.429 62.100 -0.011 0.000 1.051 221 T CB -1.244 67.609 68.868 -0.025 0.000 0.959 221 T HN 0.252 nan 8.240 nan 0.000 0.525 222 G N 1.877 110.485 108.800 -0.321 0.000 2.295 222 G HA2 -0.253 3.707 3.960 0.000 0.000 0.287 222 G HA3 -0.253 3.707 3.960 0.000 0.000 0.287 222 G C 0.452 175.236 174.900 -0.193 0.000 1.055 222 G CA 0.469 45.284 45.100 -0.475 0.000 0.922 222 G HN 1.064 nan 8.290 nan 0.000 0.503 223 T N -3.373 111.102 114.554 -0.132 0.000 3.182 223 T HA 0.517 4.867 4.350 0.000 0.000 0.277 223 T C 0.463 175.138 174.700 -0.042 0.000 1.013 223 T CA 0.528 62.584 62.100 -0.073 0.000 0.900 223 T CB 1.313 70.145 68.868 -0.060 0.000 1.098 223 T HN 0.395 nan 8.240 nan 0.000 0.543 224 T N 2.510 117.052 114.554 -0.019 0.000 2.792 224 T HA 0.338 4.688 4.350 0.000 0.000 0.280 224 T C -0.472 174.349 174.700 0.202 0.000 0.990 224 T CA -0.586 61.557 62.100 0.072 0.000 0.960 224 T CB 1.204 70.093 68.868 0.035 0.000 0.939 224 T HN 0.323 nan 8.240 nan 0.000 0.439 225 E N 3.566 123.884 120.200 0.196 0.000 2.366 225 E HA 0.547 4.897 4.350 0.000 0.000 0.266 225 E C -0.615 176.216 176.600 0.385 0.000 1.051 225 E CA -0.290 56.245 56.400 0.226 0.000 0.884 225 E CB 0.881 30.732 29.700 0.252 0.000 1.006 225 E HN 0.572 nan 8.360 nan 0.000 0.417 226 F N -1.050 119.005 119.950 0.176 0.000 2.842 226 F HA 0.441 4.968 4.527 0.000 0.000 0.319 226 F C -2.094 173.723 175.800 0.028 0.000 1.159 226 F CA -1.337 56.657 58.000 -0.010 0.000 0.902 226 F CB 1.135 40.077 39.000 -0.096 0.000 1.311 226 F HN 0.523 nan 8.300 nan 0.000 0.453 227 W N 4.959 126.034 121.300 -0.375 0.000 2.543 227 W HA 0.592 5.252 4.660 0.000 0.000 0.318 227 W C -1.593 174.845 176.519 -0.136 0.000 1.002 227 W CA -1.063 56.038 57.345 -0.406 0.000 1.302 227 W CB 1.639 30.457 29.460 -1.069 0.000 1.299 227 W HN 0.876 nan 8.180 nan 0.000 0.424 228 L N 5.160 126.190 121.223 -0.323 0.000 2.483 228 L HA 0.430 4.770 4.340 0.000 0.000 0.277 228 L C 0.908 177.511 176.870 -0.446 0.000 1.248 228 L CA 1.154 55.877 54.840 -0.194 0.000 0.825 228 L CB 0.380 42.414 42.059 -0.041 0.000 1.096 228 L HN 0.478 nan 8.230 nan 0.000 0.512 229 G N 1.927 110.527 108.800 -0.334 0.000 2.580 229 G HA2 0.115 4.075 3.960 0.000 0.000 0.278 229 G HA3 0.115 4.075 3.960 0.000 0.000 0.278 229 G C 0.553 175.222 174.900 -0.385 0.000 1.212 229 G CA 0.056 44.979 45.100 -0.294 0.000 0.939 229 G HN 0.908 nan 8.290 nan 0.000 0.513 230 N N -0.815 117.686 118.700 -0.331 0.000 2.094 230 N HA -0.183 4.557 4.740 0.000 0.000 0.191 230 N C 2.009 177.082 175.510 -0.727 0.000 1.023 230 N CA 1.435 54.097 53.050 -0.647 0.000 0.857 230 N CB 0.055 37.741 38.487 -1.335 0.000 1.013 230 N HN 0.593 nan 8.380 nan 0.000 0.426 231 E N 1.454 121.282 120.200 -0.620 0.000 2.051 231 E HA -0.137 4.213 4.350 0.000 0.000 0.192 231 E C 1.580 178.090 176.600 -0.150 0.000 0.991 231 E CA 1.481 57.751 56.400 -0.218 0.000 0.799 231 E CB 0.075 29.715 29.700 -0.100 0.000 0.748 231 E HN 0.178 nan 8.360 nan 0.000 0.449 232 K N -0.203 120.000 120.400 -0.329 0.000 2.026 232 K HA -0.073 4.247 4.320 0.000 0.000 0.208 232 K C 2.221 178.712 176.600 -0.181 0.000 1.048 232 K CA 1.645 57.692 56.287 -0.400 0.000 0.929 232 K CB -0.292 31.806 32.500 -0.670 0.000 0.713 232 K HN 0.162 nan 8.250 nan 0.000 0.439 233 I N 0.212 120.632 120.570 -0.250 0.000 2.194 233 I HA -0.342 3.828 4.170 0.000 0.000 0.246 233 I C 2.461 178.516 176.117 -0.103 0.000 1.093 233 I CA 1.566 62.720 61.300 -0.243 0.000 1.355 233 I CB -0.409 37.328 38.000 -0.438 0.000 1.046 233 I HN 0.290 nan 8.210 nan 0.000 0.413 234 H N 1.368 120.357 119.070 -0.134 0.000 2.267 234 H HA -0.164 4.392 4.556 0.000 0.000 0.297 234 H C 2.116 177.443 175.328 -0.002 0.000 1.080 234 H CA 1.948 57.982 56.048 -0.024 0.000 1.278 234 H CB -0.374 29.445 29.762 0.095 0.000 1.365 234 H HN 0.171 nan 8.280 nan 0.000 0.489 235 L N -0.330 120.806 121.223 -0.144 0.000 2.042 235 L HA -0.185 4.155 4.340 0.000 0.000 0.210 235 L C 2.652 179.477 176.870 -0.076 0.000 1.076 235 L CA 1.535 56.294 54.840 -0.134 0.000 0.749 235 L CB -0.441 41.666 42.059 0.079 0.000 0.893 235 L HN 0.348 nan 8.230 nan 0.000 0.432 236 I N -0.506 120.049 120.570 -0.025 0.000 2.113 236 I HA -0.309 3.861 4.170 0.000 0.000 0.238 236 I C 2.802 178.784 176.117 -0.225 0.000 1.070 236 I CA 1.695 62.944 61.300 -0.084 0.000 1.332 236 I CB -0.524 37.408 38.000 -0.115 0.000 1.044 236 I HN 0.337 nan 8.210 nan 0.000 0.402 237 S N -0.170 115.359 115.700 -0.284 0.000 2.440 237 S HA -0.162 4.308 4.470 0.000 0.000 0.238 237 S C 1.615 176.219 174.600 0.007 0.000 1.010 237 S CA 1.587 59.642 58.200 -0.241 0.000 0.972 237 S CB -0.815 62.318 63.200 -0.112 0.000 0.774 237 S HN 0.616 nan 8.310 nan 0.000 0.501 238 T N -1.226 113.287 114.554 -0.068 0.000 3.200 238 T HA 0.272 4.623 4.350 0.000 0.000 0.284 238 T C 1.386 176.082 174.700 -0.006 0.000 1.009 238 T CA -0.010 62.073 62.100 -0.028 0.000 0.907 238 T CB 0.036 68.836 68.868 -0.114 0.000 1.120 238 T HN 0.652 nan 8.240 nan 0.000 0.534 239 Q N 1.680 121.503 119.800 0.037 0.000 2.291 239 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 239 Q C 1.121 177.156 176.000 0.058 0.000 0.970 239 Q CA 0.948 56.776 55.803 0.041 0.000 0.876 239 Q CB -0.257 28.520 28.738 0.065 0.000 0.935 239 Q HN 0.604 nan 8.270 nan 0.000 0.455 240 S N -1.874 113.877 115.700 0.085 0.000 2.752 240 S HA 0.671 5.141 4.470 0.000 0.000 0.284 240 S C 0.051 174.677 174.600 0.043 0.000 1.189 240 S CA -0.467 57.764 58.200 0.051 0.000 0.835 240 S CB 0.979 64.201 63.200 0.037 0.000 1.192 240 S HN 0.126 nan 8.310 nan 0.000 0.506 241 A N 0.246 123.079 122.820 0.021 0.000 2.206 241 A HA 0.328 4.648 4.320 0.000 0.000 0.211 241 A C 1.000 178.585 177.584 0.001 0.000 1.158 241 A CA 0.333 52.381 52.037 0.019 0.000 0.761 241 A CB -1.274 17.736 19.000 0.016 0.000 0.801 241 A HN 1.051 nan 8.150 nan 0.000 0.473 242 I N 0.088 120.639 120.570 -0.031 0.000 2.483 242 I HA 0.248 4.418 4.170 0.000 0.000 0.291 242 I C -2.282 173.749 176.117 -0.144 0.000 1.112 242 I CA -1.962 59.282 61.300 -0.094 0.000 1.350 242 I CB -0.155 37.749 38.000 -0.161 0.000 1.419 242 I HN -0.022 nan 8.210 nan 0.000 0.523 243 P HA -0.046 nan 4.420 nan 0.000 0.266 243 P C -1.070 176.168 177.300 -0.104 0.000 1.193 243 P CA 0.598 63.693 63.100 -0.009 0.000 0.770 243 P CB 0.387 32.101 31.700 0.023 0.000 0.836 244 Y N 0.591 120.954 120.300 0.106 0.000 2.488 244 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 244 Y C 0.701 176.699 175.900 0.163 0.000 1.204 244 Y CA -0.446 57.747 58.100 0.155 0.000 1.229 244 Y CB 1.667 40.255 38.460 0.213 0.000 1.274 244 Y HN 0.449 nan 8.280 nan 0.000 0.493 245 A N 1.972 125.024 122.820 0.387 0.000 2.365 245 A HA 0.671 4.991 4.320 0.000 0.000 0.318 245 A C -1.911 175.868 177.584 0.326 0.000 1.091 245 A CA -0.660 51.567 52.037 0.316 0.000 0.763 245 A CB 1.114 20.359 19.000 0.409 0.000 1.248 245 A HN 0.644 nan 8.150 nan 0.000 0.442 246 L N 1.588 122.946 121.223 0.224 0.000 2.322 246 L HA 0.836 5.176 4.340 0.000 0.000 0.279 246 L C 0.043 177.004 176.870 0.151 0.000 1.036 246 L CA -0.257 54.611 54.840 0.046 0.000 0.807 246 L CB 1.289 43.177 42.059 -0.285 0.000 1.226 246 L HN 0.770 nan 8.230 nan 0.000 0.433 247 R N 3.889 124.426 120.500 0.061 0.000 2.513 247 R HA 0.711 5.051 4.340 0.000 0.000 0.301 247 R C -1.996 174.156 176.300 -0.246 0.000 0.968 247 R CA -0.671 55.379 56.100 -0.083 0.000 0.872 247 R CB 1.749 31.891 30.300 -0.263 0.000 1.177 247 R HN 0.564 nan 8.270 nan 0.000 0.444 248 V N 4.371 124.122 119.914 -0.272 0.000 2.407 248 V HA 0.292 4.412 4.120 0.000 0.000 0.278 248 V C -0.311 175.499 176.094 -0.472 0.000 1.037 248 V CA -0.430 61.627 62.300 -0.405 0.000 0.900 248 V CB 1.490 32.960 31.823 -0.588 0.000 0.983 248 V HN 0.822 nan 8.190 nan 0.000 0.459 249 E N 5.715 125.648 120.200 -0.445 0.000 2.158 249 E HA 0.621 4.971 4.350 0.000 0.000 0.271 249 E C -1.159 175.198 176.600 -0.405 0.000 0.911 249 E CA -0.514 55.632 56.400 -0.425 0.000 0.767 249 E CB 2.242 31.724 29.700 -0.364 0.000 1.120 249 E HN 0.488 nan 8.360 nan 0.000 0.405 250 L N 1.811 122.759 121.223 -0.459 0.000 2.303 250 L HA 0.574 4.914 4.340 0.000 0.000 0.266 250 L C -0.233 176.482 176.870 -0.257 0.000 1.011 250 L CA -0.788 53.835 54.840 -0.362 0.000 0.818 250 L CB 1.972 43.744 42.059 -0.478 0.000 1.326 250 L HN 0.548 nan 8.230 nan 0.000 0.435 251 E N 0.834 120.997 120.200 -0.061 0.000 2.287 251 E HA 0.202 4.552 4.350 0.000 0.000 0.274 251 E C -1.741 174.939 176.600 0.133 0.000 0.896 251 E CA -0.656 55.762 56.400 0.029 0.000 0.788 251 E CB 1.935 31.581 29.700 -0.089 0.000 1.244 251 E HN 0.670 nan 8.360 nan 0.000 0.408 252 D N 1.515 122.104 120.400 0.314 0.000 2.411 252 D HA 0.070 4.710 4.640 0.000 0.000 0.251 252 D C 0.156 176.495 176.300 0.065 0.000 1.201 252 D CA -0.371 53.802 54.000 0.288 0.000 0.996 252 D CB 0.393 41.339 40.800 0.244 0.000 1.101 252 D HN 0.442 nan 8.370 nan 0.000 0.504 253 W N -0.785 120.664 121.300 0.249 0.000 3.468 253 W HA 0.223 4.883 4.660 0.000 0.000 0.327 253 W C 0.114 176.707 176.519 0.124 0.000 1.259 253 W CA -0.224 57.211 57.345 0.150 0.000 1.706 253 W CB -0.744 28.781 29.460 0.109 0.000 1.007 253 W HN 0.374 nan 8.180 nan 0.000 0.764 254 N N -0.900 117.930 118.700 0.218 0.000 2.475 254 N HA 0.182 4.922 4.740 0.000 0.000 0.272 254 N C 1.150 176.718 175.510 0.097 0.000 1.482 254 N CA 0.223 53.362 53.050 0.149 0.000 0.863 254 N CB 1.114 39.674 38.487 0.122 0.000 1.400 254 N HN 0.035 nan 8.380 nan 0.000 0.489 255 G N 1.278 110.119 108.800 0.068 0.000 2.205 255 G HA2 -0.381 3.579 3.960 0.000 0.000 0.269 255 G HA3 -0.381 3.579 3.960 0.000 0.000 0.269 255 G C 0.287 175.230 174.900 0.070 0.000 0.977 255 G CA 0.434 45.559 45.100 0.042 0.000 0.652 255 G HN 0.334 nan 8.290 nan 0.000 0.539 256 R N 0.671 121.249 120.500 0.131 0.000 2.539 256 R HA 0.550 4.890 4.340 0.000 0.000 0.275 256 R C 0.828 177.269 176.300 0.236 0.000 1.077 256 R CA 0.672 56.887 56.100 0.190 0.000 1.097 256 R CB 0.699 31.156 30.300 0.261 0.000 1.018 256 R HN 0.409 nan 8.270 nan 0.000 0.483 257 T N -1.786 112.829 114.554 0.103 0.000 2.907 257 T HA 0.722 5.072 4.350 0.000 0.000 0.290 257 T C -0.519 173.998 174.700 -0.304 0.000 1.066 257 T CA -0.784 61.255 62.100 -0.101 0.000 1.012 257 T CB 1.918 70.709 68.868 -0.128 0.000 1.184 257 T HN 0.638 nan 8.240 nan 0.000 0.522 258 S N -0.252 115.094 115.700 -0.590 0.000 2.611 258 S HA 0.829 5.299 4.470 0.000 0.000 0.268 258 S C -0.680 173.559 174.600 -0.602 0.000 1.156 258 S CA -0.420 57.370 58.200 -0.682 0.000 0.817 258 S CB 1.278 63.703 63.200 -1.292 0.000 1.122 258 S HN 1.707 nan 8.310 nan 0.000 0.466 259 T N -2.351 111.920 114.554 -0.471 0.000 2.816 259 T HA 0.871 5.221 4.350 0.000 0.000 0.299 259 T C -1.273 173.257 174.700 -0.283 0.000 1.230 259 T CA -0.484 61.377 62.100 -0.399 0.000 1.007 259 T CB 1.370 70.055 68.868 -0.304 0.000 1.289 259 T HN 2.130 nan 8.240 nan 0.000 0.508 260 A N 1.836 124.508 122.820 -0.247 0.000 2.442 260 A HA 0.666 4.986 4.320 0.000 0.000 0.284 260 A C -1.483 176.019 177.584 -0.137 0.000 1.058 260 A CA -0.786 51.232 52.037 -0.033 0.000 0.738 260 A CB 1.035 20.065 19.000 0.051 0.000 1.242 260 A HN 0.781 nan 8.150 nan 0.000 0.421 261 D N 0.930 121.178 120.400 -0.255 0.000 2.181 261 D HA 0.600 5.240 4.640 0.000 0.000 0.248 261 D C -1.064 174.932 176.300 -0.507 0.000 1.020 261 D CA 0.445 54.305 54.000 -0.233 0.000 0.891 261 D CB 1.090 41.830 40.800 -0.101 0.000 1.187 261 D HN 0.427 nan 8.370 nan 0.000 0.443 262 Y N -0.042 120.272 120.300 0.024 0.000 2.446 262 Y HA 0.578 5.128 4.550 0.000 0.000 0.345 262 Y C 0.345 176.184 175.900 -0.101 0.000 0.984 262 Y CA -1.054 57.030 58.100 -0.025 0.000 1.058 262 Y CB 1.888 40.320 38.460 -0.046 0.000 1.220 262 Y HN 0.398 nan 8.280 nan 0.000 0.455 263 A N 2.085 124.754 122.820 -0.251 0.000 2.294 263 A HA 0.720 5.040 4.320 0.000 0.000 0.330 263 A C -0.363 176.977 177.584 -0.407 0.000 1.133 263 A CA -0.896 50.721 52.037 -0.699 0.000 0.836 263 A CB 0.421 18.548 19.000 -1.454 0.000 1.190 263 A HN 0.884 nan 8.150 nan 0.000 0.492 264 M N -0.145 119.208 119.600 -0.411 0.000 2.303 264 M HA -0.169 4.311 4.480 0.000 0.000 0.189 264 M C -0.559 175.810 176.300 0.116 0.000 0.688 264 M CA 0.652 55.892 55.300 -0.101 0.000 0.479 264 M CB -1.879 30.663 32.600 -0.097 0.000 1.094 264 M HN 0.648 nan 8.290 nan 0.000 0.907 265 F N 1.388 121.385 119.950 0.078 0.000 2.410 265 F HA 0.666 5.193 4.527 0.000 0.000 0.348 265 F C 0.083 175.942 175.800 0.098 0.000 1.106 265 F CA -0.320 57.760 58.000 0.133 0.000 1.163 265 F CB 0.554 39.663 39.000 0.181 0.000 1.129 265 F HN 0.072 nan 8.300 nan 0.000 0.516 266 K N 4.306 124.306 120.400 -0.668 0.000 2.508 266 K HA 0.665 4.985 4.320 0.000 0.000 0.260 266 K C -1.589 174.622 176.600 -0.649 0.000 0.949 266 K CA -0.830 55.160 56.287 -0.494 0.000 0.834 266 K CB 2.277 34.684 32.500 -0.155 0.000 1.365 266 K HN 0.433 nan 8.250 nan 0.000 0.437 267 V N 1.375 121.090 119.914 -0.332 0.000 2.540 267 V HA 0.631 4.751 4.120 0.000 0.000 0.302 267 V C 0.525 176.717 176.094 0.164 0.000 1.035 267 V CA -0.900 61.328 62.300 -0.120 0.000 0.873 267 V CB 1.877 33.684 31.823 -0.027 0.000 0.992 267 V HN 0.832 nan 8.190 nan 0.000 0.428 268 G N 5.333 114.220 108.800 0.145 0.000 2.599 268 G HA2 0.504 4.464 3.960 0.000 0.000 0.264 268 G HA3 0.504 4.464 3.960 0.000 0.000 0.264 268 G C -2.510 172.294 174.900 -0.160 0.000 1.200 268 G CA -0.989 44.165 45.100 0.091 0.000 0.896 268 G HN 0.541 nan 8.290 nan 0.000 0.536 269 P HA 0.078 nan 4.420 nan 0.000 0.274 269 P C 0.546 177.454 177.300 -0.654 0.000 1.260 269 P CA -0.200 62.452 63.100 -0.747 0.000 0.793 269 P CB 1.199 32.678 31.700 -0.368 0.000 1.048 270 E N 0.438 120.166 120.200 -0.786 0.000 2.110 270 E HA -0.190 4.160 4.350 0.000 0.000 0.193 270 E C 1.946 178.329 176.600 -0.361 0.000 0.988 270 E CA 1.278 57.158 56.400 -0.866 0.000 0.804 270 E CB -0.487 28.946 29.700 -0.445 0.000 0.745 270 E HN 0.461 nan 8.360 nan 0.000 0.458 271 A N 0.923 123.602 122.820 -0.235 0.000 1.978 271 A HA -0.204 4.116 4.320 0.000 0.000 0.220 271 A C 1.721 179.235 177.584 -0.117 0.000 1.170 271 A CA 1.851 53.807 52.037 -0.135 0.000 0.636 271 A CB -0.237 18.706 19.000 -0.096 0.000 0.810 271 A HN 0.242 nan 8.150 nan 0.000 0.448 272 D N -1.072 119.250 120.400 -0.130 0.000 2.491 272 D HA 0.148 4.788 4.640 0.000 0.000 0.228 272 D C -0.096 176.193 176.300 -0.017 0.000 1.183 272 D CA -0.081 53.882 54.000 -0.062 0.000 0.827 272 D CB -0.167 40.609 40.800 -0.040 0.000 0.989 272 D HN 0.060 nan 8.370 nan 0.000 0.494 273 K N 0.346 120.719 120.400 -0.045 0.000 3.069 273 K HA -0.262 4.058 4.320 0.000 0.000 0.267 273 K C -0.457 176.350 176.600 0.345 0.000 1.082 273 K CA 0.419 56.819 56.287 0.188 0.000 0.782 273 K CB -2.605 30.026 32.500 0.217 0.000 1.230 273 K HN 0.467 nan 8.250 nan 0.000 0.488 274 Y N -1.526 118.892 120.300 0.196 0.000 3.225 274 Y HA -0.308 4.242 4.550 0.000 0.000 0.211 274 Y C 1.031 177.154 175.900 0.371 0.000 1.223 274 Y CA 1.123 59.327 58.100 0.174 0.000 1.284 274 Y CB -1.799 36.687 38.460 0.043 0.000 1.367 274 Y HN 0.306 nan 8.280 nan 0.000 0.566 275 R N 0.972 121.683 120.500 0.351 0.000 2.537 275 R HA 0.184 4.524 4.340 0.000 0.000 0.281 275 R C 0.159 176.491 176.300 0.052 0.000 0.988 275 R CA -0.358 55.887 56.100 0.241 0.000 1.077 275 R CB 0.273 30.630 30.300 0.094 0.000 0.932 275 R HN 0.316 nan 8.270 nan 0.000 0.409 276 L N 4.369 125.472 121.223 -0.201 0.000 2.349 276 L HA 0.339 4.679 4.340 0.000 0.000 0.275 276 L C -0.605 176.026 176.870 -0.398 0.000 1.115 276 L CA 0.541 55.014 54.840 -0.612 0.000 0.820 276 L CB 1.550 42.834 42.059 -1.291 0.000 1.135 276 L HN 0.843 nan 8.230 nan 0.000 0.445 277 T N 1.878 116.208 114.554 -0.373 0.000 2.982 277 T HA 0.650 5.000 4.350 0.000 0.000 0.321 277 T C -0.997 173.630 174.700 -0.122 0.000 1.229 277 T CA -0.630 61.318 62.100 -0.252 0.000 1.044 277 T CB 1.158 69.912 68.868 -0.190 0.000 1.184 277 T HN 0.642 nan 8.240 nan 0.000 0.477 278 Y N -0.078 120.185 120.300 -0.062 0.000 2.553 278 Y HA 0.869 5.419 4.550 0.000 0.000 0.347 278 Y C 0.900 176.837 175.900 0.060 0.000 1.019 278 Y CA -1.206 56.916 58.100 0.038 0.000 1.032 278 Y CB 1.112 39.688 38.460 0.193 0.000 1.284 278 Y HN 0.745 nan 8.280 nan 0.000 0.466 279 A N 1.785 124.687 122.820 0.136 0.000 1.874 279 A HA 0.241 4.561 4.320 0.000 0.000 0.214 279 A C -0.227 177.581 177.584 0.373 0.000 1.189 279 A CA 1.926 54.057 52.037 0.157 0.000 0.615 279 A CB -0.631 18.471 19.000 0.171 0.000 0.830 279 A HN 1.074 nan 8.150 nan 0.000 0.443 280 Y N -5.562 114.992 120.300 0.424 0.000 2.662 280 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 280 Y C -0.898 175.334 175.900 0.555 0.000 1.185 280 Y CA -2.522 55.880 58.100 0.504 0.000 1.074 280 Y CB 0.026 38.650 38.460 0.274 0.000 1.330 280 Y HN 0.084 nan 8.280 nan 0.000 0.458 281 F N 3.008 123.257 119.950 0.497 0.000 2.543 281 F HA 0.535 5.062 4.527 0.000 0.000 0.375 281 F C 0.631 176.532 175.800 0.169 0.000 1.075 281 F CA -0.248 57.822 58.000 0.115 0.000 1.225 281 F CB 1.171 40.269 39.000 0.163 0.000 1.099 281 F HN 0.790 nan 8.300 nan 0.000 0.561 282 A N 4.825 127.227 122.820 -0.697 0.000 2.423 282 A HA 0.583 4.903 4.320 0.000 0.000 0.246 282 A C 0.882 178.022 177.584 -0.740 0.000 1.278 282 A CA 0.319 52.118 52.037 -0.397 0.000 0.903 282 A CB -1.190 17.732 19.000 -0.130 0.000 0.997 282 A HN 1.792 nan 8.150 nan 0.000 0.510 283 G N -2.109 105.605 108.800 -1.809 0.000 2.707 283 G HA2 0.510 4.470 3.960 0.000 0.000 0.686 283 G HA3 0.510 4.470 3.960 0.000 0.000 0.686 283 G C 0.115 174.726 174.900 -0.482 0.000 1.315 283 G CA -0.391 44.044 45.100 -1.109 0.000 0.832 283 G HN 2.316 nan 8.290 nan 0.000 0.573 284 G N -0.490 108.306 108.800 -0.005 0.000 2.352 284 G HA2 0.595 4.555 3.960 0.000 0.000 0.303 284 G HA3 0.595 4.555 3.960 0.000 0.000 0.303 284 G C 0.198 175.145 174.900 0.078 0.000 1.593 284 G CA 0.667 45.779 45.100 0.019 0.000 0.963 284 G HN 1.643 nan 8.290 nan 0.000 0.685 285 D N -0.200 120.181 120.400 -0.032 0.000 2.348 285 D HA 0.084 4.724 4.640 0.000 0.000 0.216 285 D C 2.070 178.331 176.300 -0.065 0.000 0.970 285 D CA 1.244 55.236 54.000 -0.013 0.000 0.889 285 D CB -0.148 40.636 40.800 -0.027 0.000 0.912 285 D HN 0.769 nan 8.370 nan 0.000 0.524 286 A N 0.451 123.159 122.820 -0.187 0.000 2.119 286 A HA 0.425 4.745 4.320 0.000 0.000 0.217 286 A C 1.401 179.129 177.584 0.241 0.000 1.153 286 A CA 0.937 52.812 52.037 -0.270 0.000 0.692 286 A CB -0.708 17.934 19.000 -0.597 0.000 0.799 286 A HN 0.660 nan 8.150 nan 0.000 0.458 287 G N -0.831 108.118 108.800 0.249 0.000 2.705 287 G HA2 -0.053 3.908 3.960 0.000 0.000 0.686 287 G HA3 -0.053 3.908 3.960 0.000 0.000 0.686 287 G C -0.667 174.291 174.900 0.097 0.000 1.285 287 G CA -0.073 45.143 45.100 0.193 0.000 0.800 287 G HN 0.317 nan 8.290 nan 0.000 0.611 288 D N 1.209 121.379 120.400 -0.383 0.000 2.619 288 D HA 0.534 5.174 4.640 0.000 0.000 0.224 288 D C 1.633 177.803 176.300 -0.216 0.000 1.133 288 D CA 0.823 54.498 54.000 -0.543 0.000 1.017 288 D CB 0.125 40.400 40.800 -0.876 0.000 1.077 288 D HN 0.905 nan 8.370 nan 0.000 0.503 289 A N 2.155 124.685 122.820 -0.482 0.000 2.019 289 A HA -0.159 4.161 4.320 0.000 0.000 0.219 289 A C 1.575 179.034 177.584 -0.208 0.000 1.164 289 A CA 0.676 52.262 52.037 -0.751 0.000 0.644 289 A CB -0.591 17.180 19.000 -2.050 0.000 0.805 289 A HN 0.459 nan 8.150 nan 0.000 0.449 290 F N 0.034 119.896 119.950 -0.147 0.000 2.641 290 F HA -0.033 4.495 4.527 0.000 0.000 0.298 290 F C 1.649 177.582 175.800 0.222 0.000 1.146 290 F CA 0.868 58.941 58.000 0.123 0.000 1.464 290 F CB -0.715 38.250 39.000 -0.058 0.000 1.101 290 F HN 0.333 nan 8.300 nan 0.000 0.585 291 D N -0.522 120.064 120.400 0.308 0.000 2.349 291 D HA 0.279 4.919 4.640 0.000 0.000 0.224 291 D C 0.925 177.314 176.300 0.147 0.000 1.029 291 D CA 0.983 55.127 54.000 0.239 0.000 0.879 291 D CB 0.156 41.065 40.800 0.181 0.000 0.906 291 D HN 0.258 nan 8.370 nan 0.000 0.528 292 G N -0.626 108.259 108.800 0.142 0.000 2.663 292 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 292 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 292 G C -1.099 173.867 174.900 0.109 0.000 1.246 292 G CA -0.596 44.568 45.100 0.107 0.000 0.795 292 G HN 0.135 nan 8.290 nan 0.000 0.627 293 F N 0.806 120.665 119.950 -0.153 0.000 2.576 293 F HA 0.634 5.161 4.527 0.000 0.000 0.313 293 F C -0.442 175.083 175.800 -0.458 0.000 1.078 293 F CA -1.217 56.523 58.000 -0.435 0.000 0.921 293 F CB 2.328 40.760 39.000 -0.946 0.000 1.232 293 F HN 0.491 nan 8.300 nan 0.000 0.459 294 D N 4.323 124.084 120.400 -1.065 0.000 2.468 294 D HA 0.108 4.748 4.640 0.000 0.000 0.218 294 D C 0.513 176.433 176.300 -0.634 0.000 1.155 294 D CA 0.093 53.717 54.000 -0.628 0.000 0.924 294 D CB -0.082 40.424 40.800 -0.491 0.000 1.029 294 D HN 0.384 nan 8.370 nan 0.000 0.515 295 F N 1.543 121.490 119.950 -0.006 0.000 2.604 295 F HA 0.142 4.669 4.527 0.000 0.000 0.298 295 F C 2.342 178.176 175.800 0.058 0.000 1.131 295 F CA 0.713 58.797 58.000 0.140 0.000 1.457 295 F CB -0.007 39.082 39.000 0.148 0.000 1.095 295 F HN 0.595 nan 8.300 nan 0.000 0.574 296 G N 0.256 109.126 108.800 0.116 0.000 2.143 296 G HA2 -0.327 3.633 3.960 0.000 0.000 0.248 296 G HA3 -0.327 3.633 3.960 0.000 0.000 0.248 296 G C 0.629 175.586 174.900 0.095 0.000 0.991 296 G CA 0.616 45.758 45.100 0.070 0.000 0.689 296 G HN 0.376 nan 8.290 nan 0.000 0.522 297 D N -0.311 120.165 120.400 0.126 0.000 2.338 297 D HA 0.204 4.844 4.640 0.000 0.000 0.208 297 D C 0.668 177.016 176.300 0.080 0.000 0.997 297 D CA 1.012 55.070 54.000 0.098 0.000 0.880 297 D CB 0.527 41.385 40.800 0.096 0.000 0.980 297 D HN 0.486 nan 8.370 nan 0.000 0.509 298 D N -1.387 119.070 120.400 0.094 0.000 2.736 298 D HA 0.066 4.706 4.640 0.000 0.000 0.223 298 D C -2.079 174.279 176.300 0.097 0.000 1.231 298 D CA -1.673 52.380 54.000 0.087 0.000 0.818 298 D CB 2.375 43.230 40.800 0.090 0.000 1.587 298 D HN -0.271 nan 8.370 nan 0.000 0.463 299 P HA -0.132 nan 4.420 nan 0.000 0.217 299 P C 1.100 178.473 177.300 0.122 0.000 1.148 299 P CA 1.162 64.308 63.100 0.077 0.000 0.828 299 P CB -0.029 31.706 31.700 0.058 0.000 0.783 300 S N -1.800 114.017 115.700 0.195 0.000 2.603 300 S HA -0.019 4.451 4.470 0.000 0.000 0.220 300 S C 1.345 176.174 174.600 0.381 0.000 0.967 300 S CA 0.145 58.545 58.200 0.332 0.000 0.920 300 S CB -0.844 62.680 63.200 0.541 0.000 0.773 300 S HN 0.002 nan 8.310 nan 0.000 0.529 301 D N 2.845 123.399 120.400 0.257 0.000 2.126 301 D HA -0.160 4.480 4.640 0.000 0.000 0.190 301 D C 1.760 178.201 176.300 0.235 0.000 1.001 301 D CA 1.437 55.596 54.000 0.265 0.000 0.841 301 D CB -0.296 40.656 40.800 0.253 0.000 0.949 301 D HN 0.486 nan 8.370 nan 0.000 0.446 302 K N -0.510 119.971 120.400 0.135 0.000 2.074 302 K HA -0.186 4.134 4.320 0.000 0.000 0.209 302 K C 2.186 178.840 176.600 0.090 0.000 1.048 302 K CA 1.067 57.398 56.287 0.074 0.000 0.926 302 K CB -0.290 32.216 32.500 0.010 0.000 0.713 302 K HN 0.146 nan 8.250 nan 0.000 0.444 303 F N 0.169 120.090 119.950 -0.047 0.000 2.146 303 F HA -0.074 4.453 4.527 0.000 0.000 0.298 303 F C 1.400 177.031 175.800 -0.282 0.000 1.096 303 F CA 1.105 58.991 58.000 -0.190 0.000 1.275 303 F CB -0.365 38.465 39.000 -0.285 0.000 1.008 303 F HN -0.075 nan 8.300 nan 0.000 0.480 304 F N 0.887 120.602 119.950 -0.392 0.000 2.699 304 F HA 0.005 4.532 4.527 0.000 0.000 0.298 304 F C 2.192 177.805 175.800 -0.311 0.000 1.154 304 F CA 1.322 59.032 58.000 -0.485 0.000 1.457 304 F CB -0.788 38.068 39.000 -0.240 0.000 1.106 304 F HN 0.172 nan 8.300 nan 0.000 0.585 305 T N -3.842 110.672 114.554 -0.067 0.000 3.085 305 T HA 0.196 4.546 4.350 0.000 0.000 0.264 305 T C 0.696 175.280 174.700 -0.193 0.000 1.019 305 T CA 0.056 62.134 62.100 -0.035 0.000 0.910 305 T CB -0.601 68.433 68.868 0.276 0.000 1.059 305 T HN 0.068 nan 8.240 nan 0.000 0.542 306 S N 0.440 115.993 115.700 -0.245 0.000 2.645 306 S HA 0.410 4.880 4.470 0.000 0.000 0.266 306 S C 0.341 174.694 174.600 -0.412 0.000 1.258 306 S CA -0.381 57.708 58.200 -0.184 0.000 0.990 306 S CB 0.867 64.029 63.200 -0.063 0.000 0.967 306 S HN 0.459 nan 8.310 nan 0.000 0.556 307 H N -0.789 118.317 119.070 0.060 0.000 3.091 307 H HA 0.366 4.922 4.556 0.000 0.000 0.249 307 H C 0.205 175.434 175.328 -0.165 0.000 0.985 307 H CA -0.166 55.844 56.048 -0.062 0.000 1.177 307 H CB -0.058 29.580 29.762 -0.208 0.000 1.456 307 H HN 0.547 nan 8.280 nan 0.000 0.467 308 N N 1.132 119.835 118.700 0.005 0.000 2.359 308 N HA 0.012 4.752 4.740 0.000 0.000 0.261 308 N C 1.241 176.646 175.510 -0.175 0.000 1.267 308 N CA 1.548 54.497 53.050 -0.168 0.000 0.864 308 N CB 0.386 38.640 38.487 -0.389 0.000 1.063 308 N HN 0.713 nan 8.380 nan 0.000 0.474 309 G N 2.571 111.253 108.800 -0.196 0.000 2.199 309 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 309 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 309 G C 0.206 175.076 174.900 -0.049 0.000 0.982 309 G CA 0.214 45.246 45.100 -0.114 0.000 0.632 309 G HN 0.525 nan 8.290 nan 0.000 0.529 310 M N 1.124 120.705 119.600 -0.031 0.000 2.242 310 M HA 0.344 4.824 4.480 0.000 0.000 0.344 310 M C 0.982 177.399 176.300 0.195 0.000 1.140 310 M CA -0.056 55.288 55.300 0.074 0.000 1.160 310 M CB 0.538 33.212 32.600 0.122 0.000 1.491 310 M HN 0.341 nan 8.290 nan 0.000 0.459 311 Q N 0.515 120.445 119.800 0.216 0.000 2.382 311 Q HA 0.317 4.657 4.340 0.000 0.000 0.229 311 Q C -0.850 175.385 176.000 0.392 0.000 1.006 311 Q CA -0.320 55.669 55.803 0.311 0.000 0.916 311 Q CB 0.861 29.721 28.738 0.202 0.000 1.235 311 Q HN 0.483 nan 8.270 nan 0.000 0.512 312 F N 0.287 120.404 119.950 0.279 0.000 2.418 312 F HA 0.190 4.717 4.527 0.000 0.000 0.341 312 F C -0.118 175.797 175.800 0.193 0.000 1.120 312 F CA 0.391 58.384 58.000 -0.012 0.000 1.232 312 F CB 1.038 39.950 39.000 -0.146 0.000 1.175 312 F HN 0.306 nan 8.300 nan 0.000 0.569 313 S N 1.355 116.947 115.700 -0.180 0.000 2.599 313 S HA 0.724 5.194 4.470 0.000 0.000 0.287 313 S C -0.654 173.929 174.600 -0.028 0.000 1.105 313 S CA -0.610 57.623 58.200 0.056 0.000 0.899 313 S CB 1.986 65.175 63.200 -0.018 0.000 1.100 313 S HN 0.807 nan 8.310 nan 0.000 0.482 314 T N -1.403 113.235 114.554 0.140 0.000 2.838 314 T HA 0.471 4.821 4.350 0.000 0.000 0.292 314 T C 1.112 175.868 174.700 0.092 0.000 1.113 314 T CA -0.996 61.151 62.100 0.077 0.000 1.008 314 T CB 0.643 69.586 68.868 0.125 0.000 1.259 314 T HN 0.834 nan 8.240 nan 0.000 0.520 315 W N 1.624 122.981 121.300 0.095 0.000 2.342 315 W HA -0.101 4.559 4.660 0.000 0.000 0.297 315 W C 0.468 177.029 176.519 0.070 0.000 1.213 315 W CA 1.904 59.295 57.345 0.076 0.000 1.251 315 W CB -1.018 28.485 29.460 0.071 0.000 1.136 315 W HN 0.753 nan 8.180 nan 0.000 0.526 316 D N -0.369 119.610 120.400 -0.701 0.000 2.339 316 D HA -0.005 4.635 4.640 0.000 0.000 0.217 316 D C -0.264 175.834 176.300 -0.337 0.000 1.050 316 D CA 0.022 53.597 54.000 -0.709 0.000 0.856 316 D CB -0.985 39.086 40.800 -1.216 0.000 0.922 316 D HN 0.355 nan 8.370 nan 0.000 0.518 317 N N 0.577 119.162 118.700 -0.193 0.000 2.710 317 N HA 0.001 4.741 4.740 0.000 0.000 0.244 317 N C -1.496 173.954 175.510 -0.100 0.000 1.321 317 N CA -0.396 52.515 53.050 -0.232 0.000 0.758 317 N CB 0.659 38.869 38.487 -0.461 0.000 1.284 317 N HN -0.154 nan 8.380 nan 0.000 0.530 318 D N 1.685 122.047 120.400 -0.064 0.000 2.346 318 D HA 0.064 4.704 4.640 0.000 0.000 0.260 318 D C -0.415 175.874 176.300 -0.019 0.000 1.252 318 D CA 0.464 54.461 54.000 -0.005 0.000 0.895 318 D CB 0.417 41.220 40.800 0.005 0.000 1.097 318 D HN 0.573 nan 8.370 nan 0.000 0.489 319 N N 2.458 121.171 118.700 0.021 0.000 2.365 319 N HA 0.080 4.820 4.740 0.000 0.000 0.257 319 N C -0.587 174.960 175.510 0.062 0.000 1.287 319 N CA -0.616 52.450 53.050 0.025 0.000 0.882 319 N CB 0.627 39.140 38.487 0.043 0.000 1.250 319 N HN 0.433 nan 8.380 nan 0.000 0.507 320 D N -0.039 120.406 120.400 0.075 0.000 2.398 320 D HA 0.138 4.778 4.640 0.000 0.000 0.264 320 D C 0.557 176.925 176.300 0.113 0.000 1.263 320 D CA -0.178 53.886 54.000 0.105 0.000 1.037 320 D CB 0.771 41.651 40.800 0.133 0.000 1.101 320 D HN -0.248 nan 8.370 nan 0.000 0.551 321 K N -1.064 119.425 120.400 0.149 0.000 2.506 321 K HA 0.177 4.497 4.320 0.000 0.000 0.204 321 K C -0.718 176.014 176.600 0.220 0.000 1.045 321 K CA -0.552 55.843 56.287 0.179 0.000 1.074 321 K CB 0.048 32.677 32.500 0.215 0.000 0.842 321 K HN 0.349 nan 8.250 nan 0.000 0.514 322 F N 3.119 123.061 119.950 -0.013 0.000 2.421 322 F HA 0.199 4.726 4.527 0.000 0.000 0.337 322 F C 1.293 177.067 175.800 -0.045 0.000 1.105 322 F CA -1.446 56.513 58.000 -0.068 0.000 1.049 322 F CB 1.355 40.301 39.000 -0.088 0.000 1.139 322 F HN -0.066 nan 8.300 nan 0.000 0.479 323 E N 2.853 122.803 120.200 -0.417 0.000 2.118 323 E HA -0.016 4.334 4.350 0.000 0.000 0.195 323 E C 1.232 177.431 176.600 -0.668 0.000 0.992 323 E CA 1.040 57.174 56.400 -0.444 0.000 0.804 323 E CB -0.881 28.610 29.700 -0.348 0.000 0.741 323 E HN 0.674 nan 8.360 nan 0.000 0.458 324 G N 0.607 108.489 108.800 -1.530 0.000 2.773 324 G HA2 0.253 4.213 3.960 0.000 0.000 0.186 324 G HA3 0.253 4.213 3.960 0.000 0.000 0.186 324 G C -0.710 173.998 174.900 -0.320 0.000 1.411 324 G CA -0.562 43.979 45.100 -0.932 0.000 1.054 324 G HN 0.234 nan 8.290 nan 0.000 0.579 325 N N -1.436 117.291 118.700 0.045 0.000 2.569 325 N HA 0.254 4.994 4.740 0.000 0.000 0.254 325 N C 0.834 176.505 175.510 0.267 0.000 1.004 325 N CA -0.726 52.431 53.050 0.177 0.000 0.904 325 N CB 1.013 39.579 38.487 0.132 0.000 1.165 325 N HN 0.288 nan 8.380 nan 0.000 0.513 326 c N 2.011 120.772 118.600 0.269 0.000 2.429 326 c HA -0.079 4.491 4.570 0.000 0.000 0.277 326 c C 2.634 176.801 174.090 0.129 0.000 1.262 326 c CA 1.177 57.581 56.329 0.126 0.000 1.733 326 c CB -1.146 41.402 42.510 0.065 0.000 2.010 326 c HN 0.898 nan 8.230 nan 0.000 0.483 327 A N -0.206 122.700 122.820 0.143 0.000 2.014 327 A HA -0.144 4.176 4.320 0.000 0.000 0.218 327 A C 2.256 179.962 177.584 0.203 0.000 1.163 327 A CA 1.425 53.554 52.037 0.153 0.000 0.652 327 A CB -0.494 18.567 19.000 0.102 0.000 0.808 327 A HN 0.621 nan 8.150 nan 0.000 0.449 328 E N 0.304 120.635 120.200 0.218 0.000 2.046 328 E HA -0.192 4.158 4.350 0.000 0.000 0.190 328 E C 2.074 178.772 176.600 0.165 0.000 0.982 328 E CA 1.406 57.939 56.400 0.222 0.000 0.800 328 E CB -0.244 29.592 29.700 0.228 0.000 0.756 328 E HN 0.772 nan 8.360 nan 0.000 0.449 329 Q N 0.029 119.931 119.800 0.171 0.000 2.167 329 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 329 Q C 1.289 177.398 176.000 0.182 0.000 0.970 329 Q CA 1.331 57.245 55.803 0.185 0.000 0.855 329 Q CB 0.068 28.931 28.738 0.208 0.000 0.911 329 Q HN 0.205 nan 8.270 nan 0.000 0.438 330 D N -1.019 119.477 120.400 0.160 0.000 2.350 330 D HA 0.093 4.733 4.640 0.000 0.000 0.213 330 D C 0.636 177.054 176.300 0.197 0.000 1.031 330 D CA 0.778 54.890 54.000 0.186 0.000 0.861 330 D CB 0.614 41.499 40.800 0.142 0.000 0.926 330 D HN 0.341 nan 8.370 nan 0.000 0.520 331 G N 1.093 109.997 108.800 0.172 0.000 2.248 331 G HA2 -0.192 3.768 3.960 0.000 0.000 0.263 331 G HA3 -0.192 3.768 3.960 0.000 0.000 0.263 331 G C 0.313 175.315 174.900 0.171 0.000 1.082 331 G CA 0.626 45.817 45.100 0.152 0.000 0.863 331 G HN 0.510 nan 8.290 nan 0.000 0.495 332 S N -1.949 113.862 115.700 0.185 0.000 2.843 332 S HA 0.909 5.379 4.470 0.000 0.000 0.301 332 S C -0.087 174.536 174.600 0.038 0.000 1.206 332 S CA -0.100 58.197 58.200 0.162 0.000 0.875 332 S CB 1.737 64.952 63.200 0.026 0.000 1.248 332 S HN 1.803 nan 8.310 nan 0.000 0.555 333 G N -0.057 108.616 108.800 -0.212 0.000 2.609 333 G HA2 0.607 4.567 3.960 0.000 0.000 0.308 333 G HA3 0.607 4.567 3.960 0.000 0.000 0.308 333 G C -1.519 172.916 174.900 -0.774 0.000 1.369 333 G CA -0.626 43.951 45.100 -0.872 0.000 0.958 333 G HN 0.615 nan 8.290 nan 0.000 0.499 334 W N 2.896 123.376 121.300 -1.366 0.000 3.005 334 W HA 0.354 5.014 4.660 0.000 0.000 0.343 334 W C -1.188 174.730 176.519 -1.003 0.000 1.243 334 W CA -1.326 55.376 57.345 -1.072 0.000 1.186 334 W CB 1.377 30.690 29.460 -0.244 0.000 1.453 334 W HN 0.453 nan 8.180 nan 0.000 0.575 335 W N 5.088 125.798 121.300 -0.983 0.000 2.081 335 W HA 0.180 4.840 4.660 0.000 0.000 0.433 335 W C 0.075 176.604 176.519 0.017 0.000 0.876 335 W CA -0.205 56.871 57.345 -0.448 0.000 1.631 335 W CB -0.248 28.969 29.460 -0.404 0.000 1.757 335 W HN -0.115 nan 8.180 nan 0.000 0.298 336 M N 2.026 121.760 119.600 0.223 0.000 2.228 336 M HA 0.070 4.550 4.480 0.000 0.000 0.326 336 M C 0.556 176.960 176.300 0.173 0.000 1.122 336 M CA 0.319 55.797 55.300 0.297 0.000 1.161 336 M CB 0.749 33.453 32.600 0.173 0.000 1.437 336 M HN 0.207 nan 8.290 nan 0.000 0.465 337 N N 1.335 120.093 118.700 0.097 0.000 2.946 337 N HA 0.084 4.824 4.740 0.000 0.000 0.213 337 N C -0.975 174.534 175.510 -0.002 0.000 1.440 337 N CA -0.100 52.955 53.050 0.007 0.000 0.745 337 N CB 0.339 38.737 38.487 -0.149 0.000 1.471 337 N HN 0.650 nan 8.380 nan 0.000 0.569 338 K N 0.950 121.354 120.400 0.007 0.000 3.264 338 K HA -0.261 4.059 4.320 0.000 0.000 0.267 338 K C -0.157 176.274 176.600 -0.281 0.000 0.886 338 K CA 1.074 57.251 56.287 -0.184 0.000 0.665 338 K CB -1.457 31.022 32.500 -0.035 0.000 1.447 338 K HN 0.682 nan 8.250 nan 0.000 0.464 339 c N -1.885 116.517 118.600 -0.329 0.000 2.646 339 c HA 0.225 4.795 4.570 0.000 0.000 0.428 339 c C 0.347 174.437 174.090 0.001 0.000 1.492 339 c CA 0.572 56.770 56.329 -0.219 0.000 2.538 339 c CB -0.037 42.261 42.510 -0.354 0.000 2.609 339 c HN 0.849 nan 8.230 nan 0.000 0.594 340 H N -2.050 116.997 119.070 -0.039 0.000 3.014 340 H HA 0.714 5.270 4.556 0.000 0.000 0.337 340 H C -0.361 175.111 175.328 0.239 0.000 1.320 340 H CA 0.031 56.214 56.048 0.225 0.000 1.128 340 H CB 0.912 30.835 29.762 0.268 0.000 1.862 340 H HN 0.027 nan 8.280 nan 0.000 0.536 341 A N 0.726 123.950 122.820 0.674 0.000 2.242 341 A HA 0.552 4.872 4.320 0.000 0.000 0.205 341 A C 0.859 178.614 177.584 0.285 0.000 1.353 341 A CA 0.425 52.750 52.037 0.481 0.000 1.005 341 A CB 0.066 19.259 19.000 0.321 0.000 1.127 341 A HN 1.042 nan 8.150 nan 0.000 0.498 342 G N -0.480 108.539 108.800 0.366 0.000 2.574 342 G HA2 0.522 4.482 3.960 0.000 0.000 0.306 342 G HA3 0.522 4.482 3.960 0.000 0.000 0.306 342 G C -1.187 173.784 174.900 0.118 0.000 1.334 342 G CA -0.106 45.053 45.100 0.098 0.000 0.954 342 G HN 0.318 nan 8.290 nan 0.000 0.500 343 H N 4.189 123.078 119.070 -0.301 0.000 2.761 343 H HA 0.192 4.748 4.556 0.000 0.000 0.263 343 H C 0.293 175.122 175.328 -0.832 0.000 1.292 343 H CA -0.504 54.903 56.048 -1.067 0.000 1.540 343 H CB 1.020 30.150 29.762 -1.053 0.000 1.569 343 H HN 0.396 nan 8.280 nan 0.000 0.510 344 L N 2.074 122.664 121.223 -1.054 0.000 2.558 344 L HA 0.084 4.424 4.340 0.000 0.000 0.225 344 L C 0.847 177.394 176.870 -0.538 0.000 1.128 344 L CA 0.141 54.683 54.840 -0.496 0.000 0.868 344 L CB -0.095 41.919 42.059 -0.076 0.000 1.006 344 L HN 0.365 nan 8.230 nan 0.000 0.454 345 N N 0.987 119.236 118.700 -0.751 0.000 2.295 345 N HA 0.124 4.864 4.740 0.000 0.000 0.221 345 N C 0.798 175.994 175.510 -0.523 0.000 1.129 345 N CA 0.082 52.902 53.050 -0.383 0.000 0.836 345 N CB 0.473 39.047 38.487 0.144 0.000 1.040 345 N HN 0.203 nan 8.380 nan 0.000 0.494 346 G N -0.342 107.973 108.800 -0.808 0.000 2.653 346 G HA2 0.252 4.212 3.960 0.000 0.000 0.265 346 G HA3 0.252 4.212 3.960 0.000 0.000 0.265 346 G C 0.064 174.810 174.900 -0.256 0.000 1.237 346 G CA -0.359 44.386 45.100 -0.591 0.000 0.946 346 G HN 0.021 nan 8.290 nan 0.000 0.522 347 V N 0.178 119.988 119.914 -0.173 0.000 2.655 347 V HA 0.020 4.140 4.120 0.000 0.000 0.300 347 V C -0.176 175.694 176.094 -0.374 0.000 1.044 347 V CA -0.113 62.025 62.300 -0.271 0.000 1.095 347 V CB 0.825 32.410 31.823 -0.395 0.000 0.952 347 V HN 0.514 nan 8.190 nan 0.000 0.485 348 Y N 5.937 126.025 120.300 -0.354 0.000 2.539 348 Y HA 0.312 4.862 4.550 0.000 0.000 0.352 348 Y C -0.441 175.284 175.900 -0.291 0.000 1.004 348 Y CA -0.316 57.654 58.100 -0.217 0.000 1.278 348 Y CB 0.065 38.474 38.460 -0.085 0.000 1.136 348 Y HN 0.556 nan 8.280 nan 0.000 0.528 349 Y N 4.362 124.466 120.300 -0.328 0.000 2.353 349 Y HA 0.242 4.792 4.550 0.000 0.000 0.340 349 Y C 0.298 175.993 175.900 -0.342 0.000 0.972 349 Y CA -0.807 57.128 58.100 -0.276 0.000 1.157 349 Y CB 0.878 39.097 38.460 -0.401 0.000 1.157 349 Y HN 0.522 nan 8.280 nan 0.000 0.495 350 Q N 1.610 121.373 119.800 -0.061 0.000 2.300 350 Q HA 0.384 4.724 4.340 0.000 0.000 0.280 350 Q C 1.040 176.530 176.000 -0.851 0.000 1.033 350 Q CA 1.655 57.273 55.803 -0.310 0.000 0.903 350 Q CB 0.452 29.174 28.738 -0.028 0.000 1.195 350 Q HN 0.966 nan 8.270 nan 0.000 0.386 351 G N 1.745 109.393 108.800 -1.920 0.000 2.279 351 G HA2 -0.197 3.763 3.960 0.000 0.000 0.223 351 G HA3 -0.197 3.763 3.960 0.000 0.000 0.223 351 G C 0.783 174.821 174.900 -1.437 0.000 1.015 351 G CA 0.267 44.604 45.100 -1.271 0.000 0.621 351 G HN 1.664 nan 8.290 nan 0.000 0.506 352 G N -0.941 106.813 108.800 -1.743 0.000 5.005 352 G HA2 -0.117 3.843 3.960 0.000 0.000 0.251 352 G HA3 -0.117 3.843 3.960 0.000 0.000 0.251 352 G C 0.608 175.058 174.900 -0.750 0.000 1.536 352 G CA 0.825 45.105 45.100 -1.366 0.000 1.060 352 G HN 1.709 nan 8.290 nan 0.000 0.683 353 T N 2.570 116.866 114.554 -0.431 0.000 2.908 353 T HA 0.511 4.861 4.350 0.000 0.000 0.301 353 T C -0.078 174.559 174.700 -0.106 0.000 1.019 353 T CA 1.337 63.352 62.100 -0.141 0.000 1.152 353 T CB 0.108 68.933 68.868 -0.071 0.000 0.966 353 T HN 1.080 nan 8.240 nan 0.000 0.540 354 Y N 0.116 120.299 120.300 -0.196 0.000 2.715 354 Y HA 0.789 5.339 4.550 0.000 0.000 0.331 354 Y C -0.291 175.498 175.900 -0.184 0.000 1.197 354 Y CA -1.506 56.411 58.100 -0.305 0.000 1.079 354 Y CB 0.887 38.889 38.460 -0.762 0.000 1.298 354 Y HN 0.593 nan 8.280 nan 0.000 0.477 355 S N -0.241 115.320 115.700 -0.232 0.000 2.704 355 S HA 0.339 4.809 4.470 0.000 0.000 0.296 355 S C 0.401 174.728 174.600 -0.455 0.000 1.138 355 S CA -0.401 57.479 58.200 -0.534 0.000 0.875 355 S CB 1.951 64.918 63.200 -0.389 0.000 1.151 355 S HN 1.097 nan 8.310 nan 0.000 0.500 356 K N 0.378 120.234 120.400 -0.908 0.000 2.097 356 K HA -0.033 4.287 4.320 0.000 0.000 0.206 356 K C 1.997 178.534 176.600 -0.104 0.000 1.049 356 K CA 1.537 57.593 56.287 -0.385 0.000 0.933 356 K CB -0.955 31.279 32.500 -0.444 0.000 0.717 356 K HN 0.660 nan 8.250 nan 0.000 0.442 357 A N 1.325 124.053 122.820 -0.154 0.000 1.948 357 A HA -0.147 4.173 4.320 0.000 0.000 0.220 357 A C 2.135 179.722 177.584 0.005 0.000 1.177 357 A CA 2.092 54.086 52.037 -0.072 0.000 0.636 357 A CB -0.674 18.269 19.000 -0.095 0.000 0.815 357 A HN 0.467 nan 8.150 nan 0.000 0.449 358 S N -0.478 115.247 115.700 0.043 0.000 2.489 358 S HA 0.005 4.475 4.470 0.000 0.000 0.228 358 S C 1.185 175.913 174.600 0.213 0.000 0.995 358 S CA 0.777 59.052 58.200 0.126 0.000 0.934 358 S CB -0.544 62.751 63.200 0.159 0.000 0.771 358 S HN 0.858 nan 8.310 nan 0.000 0.522 359 T N 0.992 115.683 114.554 0.229 0.000 2.899 359 T HA 0.255 4.605 4.350 0.000 0.000 0.295 359 T C -1.441 173.360 174.700 0.167 0.000 1.033 359 T CA -1.557 60.709 62.100 0.277 0.000 1.084 359 T CB 1.031 70.109 68.868 0.351 0.000 0.979 359 T HN -0.049 nan 8.240 nan 0.000 0.532 360 P HA 0.025 nan 4.420 nan 0.000 0.218 360 P C 0.600 177.953 177.300 0.088 0.000 1.152 360 P CA 0.917 64.079 63.100 0.104 0.000 0.826 360 P CB 0.203 31.961 31.700 0.097 0.000 0.790 361 N N -1.565 117.202 118.700 0.112 0.000 2.177 361 N HA 0.170 4.910 4.740 0.000 0.000 0.218 361 N C 1.134 176.599 175.510 -0.074 0.000 1.182 361 N CA 0.747 53.841 53.050 0.074 0.000 0.882 361 N CB 0.909 39.510 38.487 0.189 0.000 1.052 361 N HN 0.216 nan 8.380 nan 0.000 0.519 362 G N 0.472 109.253 108.800 -0.031 0.000 2.176 362 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 362 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 362 G C -0.481 174.332 174.900 -0.145 0.000 0.979 362 G CA 0.050 45.075 45.100 -0.125 0.000 0.641 362 G HN 0.326 nan 8.290 nan 0.000 0.530 363 Y N 1.678 122.075 120.300 0.161 0.000 2.487 363 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 363 Y C 0.633 176.585 175.900 0.088 0.000 1.076 363 Y CA -1.089 57.063 58.100 0.086 0.000 1.115 363 Y CB 0.865 39.300 38.460 -0.043 0.000 1.235 363 Y HN 0.244 nan 8.280 nan 0.000 0.468 364 D N 1.155 121.542 120.400 -0.022 0.000 2.487 364 D HA -0.083 4.557 4.640 0.000 0.000 0.243 364 D C -0.039 176.349 176.300 0.147 0.000 1.154 364 D CA 0.145 54.034 54.000 -0.186 0.000 0.876 364 D CB 0.624 40.965 40.800 -0.766 0.000 1.161 364 D HN 0.792 nan 8.370 nan 0.000 0.478 365 N N 1.356 120.239 118.700 0.305 0.000 2.184 365 N HA 0.130 4.870 4.740 0.000 0.000 0.234 365 N C 0.575 176.265 175.510 0.299 0.000 1.282 365 N CA -0.420 52.808 53.050 0.297 0.000 0.877 365 N CB 0.384 39.039 38.487 0.279 0.000 1.184 365 N HN 0.403 nan 8.380 nan 0.000 0.510 366 G N 0.468 109.431 108.800 0.272 0.000 2.588 366 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 366 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 366 G C -0.007 174.959 174.900 0.109 0.000 1.307 366 G CA -0.779 44.410 45.100 0.149 0.000 1.016 366 G HN 0.241 nan 8.290 nan 0.000 0.503 367 I N 1.697 122.279 120.570 0.020 0.000 2.268 367 I HA 0.165 4.335 4.170 0.000 0.000 0.298 367 I C 0.630 176.814 176.117 0.113 0.000 1.185 367 I CA 0.193 61.467 61.300 -0.045 0.000 1.548 367 I CB -0.851 37.090 38.000 -0.098 0.000 1.492 367 I HN 0.286 nan 8.210 nan 0.000 0.711 368 I N 2.014 122.678 120.570 0.157 0.000 2.924 368 I HA 0.494 4.664 4.170 0.000 0.000 0.316 368 I C -0.963 175.365 176.117 0.353 0.000 1.014 368 I CA -0.541 60.911 61.300 0.253 0.000 1.106 368 I CB 2.672 40.797 38.000 0.208 0.000 1.311 368 I HN 0.553 nan 8.210 nan 0.000 0.502 369 W N 4.590 125.966 121.300 0.126 0.000 2.183 369 W HA 0.424 5.084 4.660 0.000 0.000 0.289 369 W C 0.060 176.615 176.519 0.060 0.000 1.029 369 W CA -0.379 57.035 57.345 0.114 0.000 1.264 369 W CB 1.784 31.322 29.460 0.131 0.000 1.232 369 W HN 0.871 nan 8.180 nan 0.000 0.311 370 A N 1.424 124.144 122.820 -0.166 0.000 2.131 370 A HA -0.216 4.104 4.320 0.000 0.000 0.220 370 A C 1.908 179.147 177.584 -0.575 0.000 1.158 370 A CA 2.537 54.294 52.037 -0.467 0.000 0.665 370 A CB -0.528 18.017 19.000 -0.758 0.000 0.795 370 A HN 0.509 nan 8.150 nan 0.000 0.460 371 T N -6.179 108.218 114.554 -0.261 0.000 3.113 371 T HA -0.056 4.294 4.350 0.000 0.000 0.256 371 T C 1.263 176.122 174.700 0.265 0.000 1.131 371 T CA 0.962 63.078 62.100 0.026 0.000 1.074 371 T CB -0.187 68.731 68.868 0.083 0.000 0.944 371 T HN 0.610 nan 8.240 nan 0.000 0.516 372 W N 1.822 123.199 121.300 0.128 0.000 2.850 372 W HA 0.458 5.118 4.660 0.000 0.000 0.260 372 W C 0.054 176.583 176.519 0.017 0.000 1.129 372 W CA -0.045 57.371 57.345 0.119 0.000 1.587 372 W CB 0.700 30.268 29.460 0.181 0.000 1.041 372 W HN -0.116 nan 8.180 nan 0.000 0.614 373 K N -0.102 120.317 120.400 0.032 0.000 2.480 373 K HA 0.260 4.580 4.320 0.000 0.000 0.258 373 K C -0.404 176.150 176.600 -0.077 0.000 0.990 373 K CA -0.690 55.490 56.287 -0.179 0.000 0.857 373 K CB 1.230 33.548 32.500 -0.303 0.000 1.384 373 K HN -0.262 nan 8.250 nan 0.000 0.446 374 T N 0.045 114.554 114.554 -0.074 0.000 2.903 374 T HA -0.001 4.349 4.350 0.000 0.000 0.314 374 T C 1.268 175.961 174.700 -0.011 0.000 1.078 374 T CA 0.118 62.200 62.100 -0.030 0.000 1.114 374 T CB 0.414 69.308 68.868 0.043 0.000 0.987 374 T HN 0.666 nan 8.240 nan 0.000 0.548 375 R N 1.807 122.238 120.500 -0.114 0.000 2.357 375 R HA 0.011 4.351 4.340 0.000 0.000 0.202 375 R C 0.719 176.692 176.300 -0.545 0.000 1.047 375 R CA 0.904 56.852 56.100 -0.254 0.000 1.034 375 R CB -0.263 29.814 30.300 -0.371 0.000 0.875 375 R HN 0.747 nan 8.270 nan 0.000 0.473 376 W N -0.115 121.101 121.300 -0.141 0.000 3.194 376 W HA 0.276 4.936 4.660 0.000 0.000 0.408 376 W C -0.575 175.720 176.519 -0.372 0.000 1.072 376 W CA -0.907 56.121 57.345 -0.529 0.000 1.953 376 W CB 0.280 29.467 29.460 -0.455 0.000 1.091 376 W HN -0.011 nan 8.180 nan 0.000 0.699 377 Y N 0.829 121.121 120.300 -0.013 0.000 2.361 377 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 377 Y C -0.269 175.804 175.900 0.287 0.000 0.965 377 Y CA -1.159 57.012 58.100 0.118 0.000 1.091 377 Y CB 1.613 40.103 38.460 0.050 0.000 1.182 377 Y HN -0.288 nan 8.280 nan 0.000 0.450 378 S N 6.893 122.606 115.700 0.022 0.000 2.454 378 S HA 0.545 5.015 4.470 0.000 0.000 0.306 378 S C -0.384 174.296 174.600 0.133 0.000 1.100 378 S CA -0.914 57.366 58.200 0.133 0.000 1.087 378 S CB 0.254 63.523 63.200 0.115 0.000 1.019 378 S HN 0.657 nan 8.310 nan 0.000 0.480 379 M N 3.965 123.688 119.600 0.206 0.000 2.228 379 M HA 0.187 4.667 4.480 0.000 0.000 0.303 379 M C 1.516 177.806 176.300 -0.017 0.000 1.099 379 M CA 0.473 55.891 55.300 0.197 0.000 1.171 379 M CB -0.026 32.654 32.600 0.132 0.000 1.412 379 M HN 0.757 nan 8.290 nan 0.000 0.447 380 K N 0.790 120.988 120.400 -0.336 0.000 2.141 380 K HA 0.078 4.398 4.320 0.000 0.000 0.202 380 K C -0.085 176.353 176.600 -0.269 0.000 1.045 380 K CA 1.059 56.870 56.287 -0.794 0.000 0.971 380 K CB 0.560 32.378 32.500 -1.137 0.000 0.795 380 K HN 0.500 nan 8.250 nan 0.000 0.459 381 K N -0.206 120.084 120.400 -0.183 0.000 2.477 381 K HA 0.318 4.638 4.320 0.000 0.000 0.255 381 K C -1.336 175.193 176.600 -0.118 0.000 0.952 381 K CA -0.626 55.594 56.287 -0.111 0.000 0.826 381 K CB 2.461 34.880 32.500 -0.135 0.000 1.331 381 K HN -0.197 nan 8.250 nan 0.000 0.437 382 T N 0.837 115.312 114.554 -0.131 0.000 2.956 382 T HA 0.484 4.834 4.350 0.000 0.000 0.312 382 T C -1.440 173.136 174.700 -0.207 0.000 1.151 382 T CA -0.510 61.487 62.100 -0.172 0.000 1.024 382 T CB 1.814 70.599 68.868 -0.139 0.000 1.140 382 T HN 0.543 nan 8.240 nan 0.000 0.473 383 T N 3.563 117.962 114.554 -0.259 0.000 2.933 383 T HA 0.656 5.007 4.350 0.000 0.000 0.305 383 T C -1.005 173.472 174.700 -0.371 0.000 1.092 383 T CA -0.696 61.225 62.100 -0.299 0.000 1.008 383 T CB 1.310 70.006 68.868 -0.287 0.000 1.102 383 T HN 0.470 nan 8.240 nan 0.000 0.469 384 M N 3.610 122.912 119.600 -0.496 0.000 2.213 384 M HA 0.479 4.959 4.480 0.000 0.000 0.286 384 M C -0.826 174.975 176.300 -0.831 0.000 1.008 384 M CA -0.795 54.070 55.300 -0.725 0.000 0.937 384 M CB 2.189 34.231 32.600 -0.930 0.000 1.600 384 M HN 0.574 nan 8.290 nan 0.000 0.450 385 K N 3.458 123.585 120.400 -0.455 0.000 2.536 385 K HA 0.904 5.224 4.320 0.000 0.000 0.269 385 K C -1.463 175.298 176.600 0.268 0.000 0.965 385 K CA -0.941 55.304 56.287 -0.070 0.000 0.860 385 K CB 2.649 35.108 32.500 -0.068 0.000 1.423 385 K HN 0.773 nan 8.250 nan 0.000 0.438 386 I N -1.299 119.546 120.570 0.458 0.000 2.934 386 I HA 0.738 4.908 4.170 0.000 0.000 0.306 386 I C -1.098 175.246 176.117 0.379 0.000 1.110 386 I CA -1.252 60.321 61.300 0.454 0.000 1.019 386 I CB 2.101 40.273 38.000 0.287 0.000 1.227 386 I HN 0.807 nan 8.210 nan 0.000 0.434 387 I N 3.387 124.085 120.570 0.213 0.000 2.841 387 I HA 0.523 4.693 4.170 0.000 0.000 0.298 387 I C -2.716 173.408 176.117 0.012 0.000 1.304 387 I CA -2.206 59.021 61.300 -0.122 0.000 1.019 387 I CB 3.226 40.605 38.000 -1.035 0.000 1.282 387 I HN 0.422 nan 8.210 nan 0.000 0.432 388 P HA 0.022 nan 4.420 nan 0.000 0.263 388 P C 0.158 177.378 177.300 -0.134 0.000 1.195 388 P CA 0.202 63.074 63.100 -0.380 0.000 0.762 388 P CB 0.202 31.676 31.700 -0.376 0.000 0.799 389 F N 5.271 125.102 119.950 -0.198 0.000 2.161 389 F HA -0.278 4.249 4.527 0.000 0.000 0.300 389 F C 1.648 177.384 175.800 -0.106 0.000 1.089 389 F CA 2.098 60.034 58.000 -0.107 0.000 1.282 389 F CB -0.897 38.075 39.000 -0.046 0.000 1.010 389 F HN 0.318 nan 8.300 nan 0.000 0.485 390 N N 0.189 118.778 118.700 -0.184 0.000 2.503 390 N HA -0.248 4.492 4.740 0.000 0.000 0.189 390 N C 1.472 176.834 175.510 -0.246 0.000 1.048 390 N CA 1.162 54.066 53.050 -0.243 0.000 0.905 390 N CB -0.796 37.605 38.487 -0.144 0.000 0.951 390 N HN 0.142 nan 8.380 nan 0.000 0.446 391 R N 0.110 120.465 120.500 -0.243 0.000 2.323 391 R HA 0.243 4.583 4.340 0.000 0.000 0.198 391 R C -0.193 175.974 176.300 -0.222 0.000 0.988 391 R CA 0.278 56.238 56.100 -0.234 0.000 1.041 391 R CB -0.065 30.055 30.300 -0.300 0.000 0.926 391 R HN 0.360 nan 8.270 nan 0.000 0.476 392 L N 1.428 122.484 121.223 -0.278 0.000 2.387 392 L HA 0.442 4.782 4.340 0.000 0.000 0.259 392 L C -0.562 176.167 176.870 -0.234 0.000 1.050 392 L CA -0.586 54.125 54.840 -0.215 0.000 0.922 392 L CB 0.074 42.041 42.059 -0.153 0.000 1.280 392 L HN 0.132 nan 8.230 nan 0.000 0.449 393 T N 0.000 114.458 114.554 -0.160 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 62.019 62.100 -0.134 0.000 1.349 393 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658