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 2z4e_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 0.000 175.919 175.900 0.032 0.000 1.272 109 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 109 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 110 L N 2.454 123.756 121.223 0.132 0.000 2.360 110 L HA -0.062 4.278 4.340 0.000 0.000 0.161 110 L C 1.829 178.779 176.870 0.135 0.000 0.874 110 L CA 0.582 55.479 54.840 0.095 0.000 1.257 110 L CB 0.006 42.093 42.059 0.046 0.000 1.645 110 L HN 0.736 nan 8.230 nan 0.000 0.442 111 Q N 0.161 120.015 119.800 0.090 0.000 2.476 111 Q HA -0.143 4.197 4.340 0.000 0.000 0.215 111 Q C 0.418 176.495 176.000 0.128 0.000 0.966 111 Q CA 0.671 56.539 55.803 0.108 0.000 0.976 111 Q CB -0.897 27.853 28.738 0.019 0.000 0.988 111 Q HN 0.649 nan 8.270 nan 0.000 0.526 112 E N 0.096 120.375 120.200 0.133 0.000 2.476 112 E HA 0.215 4.565 4.350 0.000 0.000 0.191 112 E C 0.926 177.560 176.600 0.057 0.000 1.064 112 E CA 0.275 56.729 56.400 0.091 0.000 0.866 112 E CB 0.239 29.996 29.700 0.096 0.000 0.952 112 E HN 0.427 nan 8.360 nan 0.000 0.492 113 I N -1.439 119.189 120.570 0.096 0.000 4.655 113 I HA 0.027 4.197 4.170 0.000 0.000 0.333 113 I C 0.410 176.572 176.117 0.075 0.000 1.312 113 I CA -0.029 61.305 61.300 0.057 0.000 1.270 113 I CB 0.588 38.616 38.000 0.046 0.000 1.318 113 I HN 0.043 nan 8.210 nan 0.000 0.456 114 Y N 1.857 122.166 120.300 0.016 0.000 2.471 114 Y HA 0.127 4.677 4.550 0.000 0.000 0.286 114 Y C 1.561 177.465 175.900 0.008 0.000 1.188 114 Y CA 0.677 58.785 58.100 0.013 0.000 1.286 114 Y CB 0.017 38.487 38.460 0.017 0.000 1.072 114 Y HN 0.183 nan 8.280 nan 0.000 0.517 115 N N -2.379 116.404 118.700 0.138 0.000 2.486 115 N HA -0.066 4.674 4.740 0.000 0.000 0.242 115 N C 1.914 177.443 175.510 0.032 0.000 1.083 115 N CA 1.089 54.192 53.050 0.088 0.000 0.844 115 N CB -0.473 38.064 38.487 0.083 0.000 1.527 115 N HN 0.231 nan 8.380 nan 0.000 0.462 116 S N 2.433 118.145 115.700 0.020 0.000 2.365 116 S HA -0.194 4.276 4.470 0.000 0.000 0.225 116 S C 1.319 175.908 174.600 -0.018 0.000 1.039 116 S CA 1.565 59.763 58.200 -0.005 0.000 1.033 116 S CB -1.016 62.174 63.200 -0.018 0.000 0.887 116 S HN 0.600 nan 8.310 nan 0.000 0.447 117 N N 0.405 119.085 118.700 -0.033 0.000 2.322 117 N HA 0.101 4.841 4.740 0.000 0.000 0.194 117 N C 1.198 176.672 175.510 -0.061 0.000 1.126 117 N CA 0.430 53.450 53.050 -0.051 0.000 0.845 117 N CB -0.231 38.213 38.487 -0.071 0.000 0.976 117 N HN 0.460 nan 8.380 nan 0.000 0.475 118 N N 0.156 118.831 118.700 -0.042 0.000 2.356 118 N HA -0.012 4.728 4.740 0.000 0.000 0.178 118 N C 1.567 177.071 175.510 -0.011 0.000 1.075 118 N CA 0.357 53.388 53.050 -0.032 0.000 0.889 118 N CB 0.352 38.842 38.487 0.005 0.000 0.999 118 N HN 0.092 nan 8.380 nan 0.000 0.464 119 Q N 0.353 120.149 119.800 -0.008 0.000 2.259 119 Q HA 0.214 4.554 4.340 0.000 0.000 0.201 119 Q C 1.469 177.462 176.000 -0.010 0.000 0.938 119 Q CA 1.036 56.837 55.803 -0.004 0.000 0.872 119 Q CB 0.237 28.975 28.738 0.000 0.000 0.971 119 Q HN 0.191 nan 8.270 nan 0.000 0.494 120 K N 0.249 120.638 120.400 -0.017 0.000 2.044 120 K HA -0.149 4.171 4.320 0.000 0.000 0.210 120 K C 1.903 178.492 176.600 -0.018 0.000 1.049 120 K CA 1.525 57.801 56.287 -0.019 0.000 0.927 120 K CB -0.335 32.150 32.500 -0.025 0.000 0.713 120 K HN 0.236 nan 8.250 nan 0.000 0.443 121 I N 1.169 121.725 120.570 -0.023 0.000 2.399 121 I HA -0.264 3.906 4.170 0.000 0.000 0.254 121 I C 1.979 178.088 176.117 -0.014 0.000 1.146 121 I CA 1.034 62.321 61.300 -0.022 0.000 1.412 121 I CB -0.188 37.795 38.000 -0.029 0.000 1.076 121 I HN -0.017 nan 8.210 nan 0.000 0.432 122 V N 0.576 120.484 119.914 -0.010 0.000 2.788 122 V HA -0.123 3.997 4.120 0.000 0.000 0.251 122 V C 1.884 177.974 176.094 -0.006 0.000 1.068 122 V CA 1.269 63.566 62.300 -0.006 0.000 1.090 122 V CB -0.679 31.142 31.823 -0.002 0.000 0.710 122 V HN 0.461 nan 8.190 nan 0.000 0.467 123 N N 0.226 118.921 118.700 -0.008 0.000 2.376 123 N HA -0.022 4.718 4.740 0.000 0.000 0.177 123 N C 1.662 177.167 175.510 -0.008 0.000 1.024 123 N CA 0.706 53.751 53.050 -0.007 0.000 0.893 123 N CB -0.104 38.378 38.487 -0.008 0.000 0.980 123 N HN 0.331 nan 8.380 nan 0.000 0.439 124 L N 2.063 123.280 121.223 -0.010 0.000 2.056 124 L HA -0.019 4.321 4.340 0.000 0.000 0.207 124 L C 1.848 178.712 176.870 -0.009 0.000 1.078 124 L CA 1.664 56.498 54.840 -0.011 0.000 0.749 124 L CB -0.451 41.600 42.059 -0.014 0.000 0.901 124 L HN -0.125 nan 8.230 nan 0.000 0.433 125 K N 0.079 120.474 120.400 -0.008 0.000 2.103 125 K HA -0.176 4.144 4.320 0.000 0.000 0.207 125 K C 1.967 178.564 176.600 -0.005 0.000 1.048 125 K CA 1.524 57.807 56.287 -0.007 0.000 0.930 125 K CB -0.266 32.231 32.500 -0.006 0.000 0.716 125 K HN 0.556 nan 8.250 nan 0.000 0.444 126 E N 0.753 120.950 120.200 -0.005 0.000 2.028 126 E HA -0.126 4.225 4.350 0.000 0.000 0.191 126 E C 2.057 178.654 176.600 -0.005 0.000 0.988 126 E CA 0.990 57.387 56.400 -0.004 0.000 0.799 126 E CB -0.004 29.694 29.700 -0.004 0.000 0.755 126 E HN 0.277 nan 8.360 nan 0.000 0.447 127 K N 0.606 121.002 120.400 -0.006 0.000 2.097 127 K HA -0.088 4.232 4.320 0.000 0.000 0.206 127 K C 2.203 178.799 176.600 -0.005 0.000 1.049 127 K CA 0.844 57.128 56.287 -0.006 0.000 0.933 127 K CB -0.090 32.406 32.500 -0.006 0.000 0.717 127 K HN -0.022 nan 8.250 nan 0.000 0.442 128 V N 1.478 121.388 119.914 -0.006 0.000 2.490 128 V HA -0.250 3.870 4.120 0.000 0.000 0.250 128 V C 2.290 178.381 176.094 -0.005 0.000 1.061 128 V CA 2.002 64.299 62.300 -0.006 0.000 1.064 128 V CB -0.548 31.271 31.823 -0.006 0.000 0.670 128 V HN 0.353 nan 8.190 nan 0.000 0.461 129 A N -1.059 121.758 122.820 -0.004 0.000 2.015 129 A HA -0.217 4.103 4.320 0.000 0.000 0.219 129 A C 2.153 179.735 177.584 -0.004 0.000 1.163 129 A CA 1.435 53.470 52.037 -0.004 0.000 0.646 129 A CB -0.308 18.691 19.000 -0.003 0.000 0.806 129 A HN 0.634 nan 8.150 nan 0.000 0.448 130 Q N -1.140 118.658 119.800 -0.004 0.000 2.123 130 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 130 Q C 2.027 178.025 176.000 -0.004 0.000 0.966 130 Q CA 1.128 56.929 55.803 -0.004 0.000 0.845 130 Q CB -0.282 28.453 28.738 -0.004 0.000 0.907 130 Q HN 0.549 nan 8.270 nan 0.000 0.439 131 L N 1.543 122.764 121.223 -0.004 0.000 1.994 131 L HA -0.196 4.144 4.340 0.000 0.000 0.208 131 L C 2.208 179.075 176.870 -0.004 0.000 1.071 131 L CA 1.919 56.756 54.840 -0.004 0.000 0.745 131 L CB -0.643 41.413 42.059 -0.005 0.000 0.892 131 L HN 0.207 nan 8.230 nan 0.000 0.431 132 E N -0.631 119.567 120.200 -0.004 0.000 2.086 132 E HA -0.321 4.029 4.350 0.000 0.000 0.200 132 E C 2.004 178.602 176.600 -0.003 0.000 1.012 132 E CA 1.591 57.989 56.400 -0.003 0.000 0.812 132 E CB -0.228 29.470 29.700 -0.003 0.000 0.743 132 E HN 0.625 nan 8.360 nan 0.000 0.453 133 A N 0.300 123.118 122.820 -0.003 0.000 2.070 133 A HA -0.181 4.139 4.320 0.000 0.000 0.220 133 A C 1.835 179.417 177.584 -0.003 0.000 1.159 133 A CA 1.265 53.300 52.037 -0.003 0.000 0.656 133 A CB -0.245 18.753 19.000 -0.003 0.000 0.800 133 A HN 0.319 nan 8.150 nan 0.000 0.453 134 Q N -1.744 118.054 119.800 -0.004 0.000 2.320 134 Q HA 0.117 4.457 4.340 0.000 0.000 0.201 134 Q C -0.366 175.632 176.000 -0.004 0.000 0.910 134 Q CA -0.071 55.729 55.803 -0.004 0.000 0.946 134 Q CB 0.117 28.853 28.738 -0.004 0.000 1.062 134 Q HN 0.618 nan 8.270 nan 0.000 0.503 135 C N 0.944 120.242 119.300 -0.004 0.000 3.290 135 C HA 0.297 4.757 4.460 0.000 0.000 0.206 135 C C 0.694 175.682 174.990 -0.003 0.000 1.639 135 C CA -0.593 58.423 59.018 -0.004 0.000 1.408 135 C CB 0.066 27.804 27.740 -0.003 0.000 2.197 135 C HN 0.396 nan 8.230 nan 0.000 0.508 136 Q N -0.047 119.751 119.800 -0.003 0.000 2.211 136 Q HA 0.190 4.530 4.340 0.000 0.000 0.242 136 Q C 0.305 176.303 176.000 -0.003 0.000 0.825 136 Q CA 0.413 56.214 55.803 -0.003 0.000 0.951 136 Q CB 1.040 29.776 28.738 -0.003 0.000 1.130 136 Q HN 0.620 nan 8.270 nan 0.000 0.496 137 E N 2.634 122.832 120.200 -0.004 0.000 2.242 137 E HA 0.358 4.708 4.350 0.000 0.000 0.275 137 E C -1.845 174.752 176.600 -0.004 0.000 1.002 137 E CA -1.589 54.809 56.400 -0.004 0.000 0.841 137 E CB 0.971 30.668 29.700 -0.005 0.000 1.109 137 E HN 0.076 nan 8.360 nan 0.000 0.394 138 P HA 0.205 nan 4.420 nan 0.000 0.276 138 P C -0.146 177.151 177.300 -0.005 0.000 1.252 138 P CA -0.438 62.660 63.100 -0.004 0.000 0.802 138 P CB 0.598 32.296 31.700 -0.003 0.000 1.035 139 C N 1.077 120.374 119.300 -0.005 0.000 2.741 139 C HA 0.070 4.530 4.460 0.000 0.000 0.403 139 C C 1.068 176.053 174.990 -0.008 0.000 1.282 139 C CA 0.024 59.038 59.018 -0.006 0.000 2.053 139 C CB -1.029 26.708 27.740 -0.006 0.000 2.731 139 C HN 0.518 nan 8.230 nan 0.000 0.680 140 K N 2.157 122.551 120.400 -0.010 0.000 2.316 140 K HA 0.159 4.479 4.320 0.000 0.000 0.289 140 K C -0.380 176.212 176.600 -0.013 0.000 1.070 140 K CA 0.260 56.539 56.287 -0.012 0.000 0.928 140 K CB 0.052 32.545 32.500 -0.012 0.000 1.039 140 K HN 0.596 nan 8.250 nan 0.000 0.480 141 D N 2.890 123.281 120.400 -0.015 0.000 2.316 141 D HA 0.012 4.652 4.640 0.000 0.000 0.245 141 D C 0.596 176.883 176.300 -0.022 0.000 1.171 141 D CA -0.032 53.958 54.000 -0.016 0.000 0.856 141 D CB 1.201 41.992 40.800 -0.014 0.000 1.090 141 D HN 0.695 nan 8.370 nan 0.000 0.476 142 T N 0.130 114.673 114.554 -0.018 0.000 3.007 142 T HA -0.082 4.268 4.350 0.000 0.000 0.270 142 T C 1.126 175.812 174.700 -0.023 0.000 1.107 142 T CA 0.350 62.439 62.100 -0.019 0.000 1.118 142 T CB -0.219 68.642 68.868 -0.012 0.000 0.889 142 T HN 0.195 nan 8.240 nan 0.000 0.506 143 V N 1.045 120.945 119.914 -0.023 0.000 2.348 143 V HA 0.548 4.668 4.120 0.000 0.000 0.270 143 V C -0.938 175.124 176.094 -0.054 0.000 1.037 143 V CA -0.842 61.442 62.300 -0.027 0.000 0.872 143 V CB 0.778 32.595 31.823 -0.010 0.000 1.002 143 V HN 0.454 nan 8.190 nan 0.000 0.464 144 Q N 5.333 125.076 119.800 -0.094 0.000 2.387 144 Q HA 0.671 5.011 4.340 0.000 0.000 0.273 144 Q C -1.003 174.859 176.000 -0.229 0.000 1.089 144 Q CA -0.793 54.917 55.803 -0.154 0.000 0.824 144 Q CB 3.206 31.826 28.738 -0.198 0.000 1.367 144 Q HN 0.808 nan 8.270 nan 0.000 0.443 145 I N 1.616 122.052 120.570 -0.224 0.000 2.392 145 I HA 0.273 4.443 4.170 0.000 0.000 0.295 145 I C -0.436 175.485 176.117 -0.326 0.000 0.985 145 I CA -0.777 60.374 61.300 -0.249 0.000 1.221 145 I CB 0.984 38.876 38.000 -0.180 0.000 1.366 145 I HN 0.554 nan 8.210 nan 0.000 0.467 146 H N 3.231 122.034 119.070 -0.445 0.000 2.551 146 H HA 0.106 4.662 4.556 0.000 0.000 0.358 146 H C 0.046 175.282 175.328 -0.155 0.000 1.151 146 H CA -0.158 55.646 56.048 -0.406 0.000 1.374 146 H CB 0.753 30.000 29.762 -0.858 0.000 1.473 146 H HN 0.512 nan 8.280 nan 0.000 0.574 147 D N 0.783 121.223 120.400 0.068 0.000 2.149 147 D HA -0.011 4.629 4.640 0.000 0.000 0.201 147 D C 0.061 176.453 176.300 0.153 0.000 0.972 147 D CA 0.586 54.646 54.000 0.100 0.000 0.835 147 D CB -0.013 40.825 40.800 0.063 0.000 0.966 147 D HN 0.346 nan 8.370 nan 0.000 0.476 148 I N 0.857 121.552 120.570 0.208 0.000 2.775 148 I HA 0.007 4.177 4.170 0.000 0.000 0.290 148 I C 0.605 176.852 176.117 0.216 0.000 1.203 148 I CA 0.844 62.264 61.300 0.201 0.000 1.433 148 I CB 0.409 38.540 38.000 0.218 0.000 1.354 148 I HN -0.196 nan 8.210 nan 0.000 0.579 149 T N 3.703 118.327 114.554 0.115 0.000 2.903 149 T HA 0.861 5.211 4.350 0.000 0.000 0.299 149 T C -0.033 174.678 174.700 0.018 0.000 1.093 149 T CA -0.556 61.595 62.100 0.084 0.000 1.002 149 T CB 2.038 70.950 68.868 0.074 0.000 1.127 149 T HN 0.955 nan 8.240 nan 0.000 0.488 150 G N 0.351 109.143 108.800 -0.013 0.000 2.554 150 G HA2 0.411 4.371 3.960 0.000 0.000 0.306 150 G HA3 0.411 4.371 3.960 0.000 0.000 0.306 150 G C -0.135 174.736 174.900 -0.049 0.000 1.320 150 G CA -0.786 44.294 45.100 -0.034 0.000 0.800 150 G HN 0.549 nan 8.290 nan 0.000 0.481 151 K N -0.460 119.921 120.400 -0.031 0.000 2.155 151 K HA 0.140 4.460 4.320 0.000 0.000 0.203 151 K C 0.233 176.833 176.600 0.001 0.000 1.052 151 K CA 1.774 58.053 56.287 -0.014 0.000 0.948 151 K CB -0.033 32.479 32.500 0.021 0.000 0.728 151 K HN 0.655 nan 8.250 nan 0.000 0.448 152 D N -2.936 117.466 120.400 0.003 0.000 2.838 152 D HA 0.082 4.722 4.640 0.000 0.000 0.334 152 D C 0.166 176.442 176.300 -0.040 0.000 1.315 152 D CA -0.767 53.249 54.000 0.027 0.000 0.917 152 D CB 0.090 40.987 40.800 0.162 0.000 1.435 152 D HN -0.204 nan 8.370 nan 0.000 0.517 153 c N -0.901 117.676 118.600 -0.038 0.000 2.448 153 c HA -0.011 4.559 4.570 0.000 0.000 0.280 153 c C 2.261 176.259 174.090 -0.154 0.000 1.398 153 c CA 0.971 57.215 56.329 -0.141 0.000 1.774 153 c CB -0.928 41.519 42.510 -0.106 0.000 1.888 153 c HN 0.602 nan 8.230 nan 0.000 0.519 154 Q N 1.805 121.544 119.800 -0.101 0.000 2.083 154 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 154 Q C 1.714 177.641 176.000 -0.120 0.000 0.969 154 Q CA 1.961 57.684 55.803 -0.134 0.000 0.838 154 Q CB -0.620 28.033 28.738 -0.142 0.000 0.900 154 Q HN 0.568 nan 8.270 nan 0.000 0.436 155 D N -0.368 119.978 120.400 -0.090 0.000 2.123 155 D HA -0.150 4.490 4.640 0.000 0.000 0.196 155 D C 1.766 178.010 176.300 -0.093 0.000 0.992 155 D CA 1.234 55.188 54.000 -0.077 0.000 0.833 155 D CB -0.175 40.595 40.800 -0.050 0.000 0.954 155 D HN 0.419 nan 8.370 nan 0.000 0.455 156 I N 0.115 120.605 120.570 -0.134 0.000 2.315 156 I HA -0.214 3.956 4.170 0.000 0.000 0.248 156 I C 2.398 178.411 176.117 -0.174 0.000 1.117 156 I CA 0.888 62.086 61.300 -0.171 0.000 1.404 156 I CB -0.189 37.617 38.000 -0.324 0.000 1.071 156 I HN 0.018 nan 8.210 nan 0.000 0.419 157 A N 1.007 123.713 122.820 -0.190 0.000 1.858 157 A HA -0.226 4.094 4.320 0.000 0.000 0.216 157 A C 1.921 179.443 177.584 -0.102 0.000 1.190 157 A CA 1.906 53.851 52.037 -0.154 0.000 0.617 157 A CB -0.757 18.152 19.000 -0.152 0.000 0.827 157 A HN 0.391 nan 8.150 nan 0.000 0.443 158 N N 0.215 118.857 118.700 -0.097 0.000 2.503 158 N HA -0.116 4.625 4.740 0.000 0.000 0.189 158 N C 0.832 176.309 175.510 -0.055 0.000 1.048 158 N CA 1.114 54.120 53.050 -0.073 0.000 0.905 158 N CB -0.251 38.192 38.487 -0.073 0.000 0.951 158 N HN 0.579 nan 8.380 nan 0.000 0.446 159 K N -0.534 119.832 120.400 -0.055 0.000 2.500 159 K HA 0.225 4.545 4.320 0.000 0.000 0.206 159 K C 0.718 177.306 176.600 -0.019 0.000 1.034 159 K CA 0.200 56.468 56.287 -0.032 0.000 1.179 159 K CB 0.386 32.872 32.500 -0.024 0.000 0.884 159 K HN 0.141 nan 8.250 nan 0.000 0.493 160 G N 1.203 109.986 108.800 -0.028 0.000 2.179 160 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 160 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 160 G C 0.333 175.231 174.900 -0.003 0.000 0.977 160 G CA 0.112 45.204 45.100 -0.014 0.000 0.641 160 G HN 0.491 nan 8.290 nan 0.000 0.533 161 A N -0.296 122.515 122.820 -0.015 0.000 2.520 161 A HA 0.589 4.909 4.320 0.000 0.000 0.235 161 A C 1.349 178.925 177.584 -0.014 0.000 1.065 161 A CA 1.241 53.285 52.037 0.011 0.000 0.764 161 A CB 0.361 19.324 19.000 -0.062 0.000 1.002 161 A HN 0.288 nan 8.150 nan 0.000 0.502 162 K N 0.059 120.468 120.400 0.015 0.000 2.436 162 K HA 0.081 4.401 4.320 0.000 0.000 0.198 162 K C 0.280 176.881 176.600 0.002 0.000 1.174 162 K CA 0.311 56.601 56.287 0.004 0.000 0.951 162 K CB 0.315 32.828 32.500 0.022 0.000 1.040 162 K HN 0.916 nan 8.250 nan 0.000 0.536 163 Q N 0.722 120.526 119.800 0.006 0.000 2.351 163 Q HA 0.413 4.753 4.340 0.000 0.000 0.273 163 Q C -0.593 175.394 176.000 -0.021 0.000 1.077 163 Q CA -0.569 55.238 55.803 0.007 0.000 0.843 163 Q CB 1.324 30.092 28.738 0.049 0.000 1.367 163 Q HN -0.230 nan 8.270 nan 0.000 0.449 164 S N -0.289 115.409 115.700 -0.003 0.000 2.565 164 S HA 0.826 5.296 4.470 0.000 0.000 0.274 164 S C 0.136 174.730 174.600 -0.010 0.000 1.309 164 S CA 0.318 58.480 58.200 -0.064 0.000 1.043 164 S CB 0.941 64.139 63.200 -0.004 0.000 0.939 164 S HN 0.946 nan 8.310 nan 0.000 0.504 165 G N 1.132 109.849 108.800 -0.138 0.000 2.399 165 G HA2 0.304 4.264 3.960 0.000 0.000 0.256 165 G HA3 0.304 4.264 3.960 0.000 0.000 0.256 165 G C -1.929 173.012 174.900 0.069 0.000 1.236 165 G CA -1.020 44.127 45.100 0.079 0.000 0.914 165 G HN 0.599 nan 8.290 nan 0.000 0.482 166 L N 0.581 121.862 121.223 0.098 0.000 2.292 166 L HA 0.721 5.061 4.340 0.000 0.000 0.284 166 L C -0.945 175.843 176.870 -0.137 0.000 1.065 166 L CA -0.601 54.255 54.840 0.026 0.000 0.806 166 L CB 0.978 43.010 42.059 -0.045 0.000 1.175 166 L HN 0.507 nan 8.230 nan 0.000 0.431 167 Y N 1.339 121.541 120.300 -0.163 0.000 2.588 167 Y HA 0.476 5.026 4.550 0.000 0.000 0.343 167 Y C -0.578 175.165 175.900 -0.262 0.000 1.065 167 Y CA -0.846 57.162 58.100 -0.153 0.000 1.038 167 Y CB 1.820 40.220 38.460 -0.099 0.000 1.297 167 Y HN 0.243 nan 8.280 nan 0.000 0.467 168 F N 3.348 123.367 119.950 0.115 0.000 2.408 168 F HA 0.611 5.138 4.527 0.000 0.000 0.344 168 F C 0.217 175.960 175.800 -0.095 0.000 1.112 168 F CA -0.695 57.295 58.000 -0.016 0.000 1.096 168 F CB 0.919 39.902 39.000 -0.027 0.000 1.129 168 F HN 0.278 nan 8.300 nan 0.000 0.486 169 I N 0.446 120.959 120.570 -0.095 0.000 2.846 169 I HA 0.642 4.812 4.170 0.000 0.000 0.307 169 I C -1.198 174.639 176.117 -0.467 0.000 1.053 169 I CA -1.046 60.106 61.300 -0.246 0.000 1.050 169 I CB 2.353 40.193 38.000 -0.268 0.000 1.239 169 I HN 0.524 nan 8.210 nan 0.000 0.439 170 K N 4.376 124.595 120.400 -0.303 0.000 2.756 170 K HA 0.512 4.832 4.320 0.000 0.000 0.218 170 K C -2.765 173.764 176.600 -0.118 0.000 1.057 170 K CA -1.409 54.731 56.287 -0.245 0.000 1.056 170 K CB 1.209 33.633 32.500 -0.127 0.000 1.235 170 K HN 0.398 nan 8.250 nan 0.000 0.547 171 P HA -0.105 nan 4.420 nan 0.000 0.270 171 P C 0.746 178.055 177.300 0.016 0.000 1.221 171 P CA -0.451 62.655 63.100 0.009 0.000 0.788 171 P CB 0.555 32.299 31.700 0.075 0.000 0.904 172 L N 1.557 122.792 121.223 0.020 0.000 1.971 172 L HA -0.204 4.136 4.340 0.000 0.000 0.215 172 L C 1.799 178.680 176.870 0.019 0.000 1.072 172 L CA 2.078 56.928 54.840 0.017 0.000 0.758 172 L CB -1.478 40.592 42.059 0.020 0.000 0.889 172 L HN 0.425 nan 8.230 nan 0.000 0.433 173 K N -0.427 119.984 120.400 0.018 0.000 2.525 173 K HA 0.209 4.529 4.320 0.000 0.000 0.192 173 K C 0.619 177.244 176.600 0.042 0.000 1.029 173 K CA 0.159 56.460 56.287 0.022 0.000 1.029 173 K CB -0.074 32.431 32.500 0.008 0.000 0.814 173 K HN 0.267 nan 8.250 nan 0.000 0.503 174 A N 2.140 124.996 122.820 0.061 0.000 2.388 174 A HA 0.088 4.408 4.320 0.000 0.000 0.257 174 A C 0.570 178.197 177.584 0.071 0.000 1.095 174 A CA -0.519 51.579 52.037 0.102 0.000 0.791 174 A CB 0.152 19.258 19.000 0.177 0.000 1.029 174 A HN 0.411 nan 8.150 nan 0.000 0.489 175 N N 0.185 118.931 118.700 0.077 0.000 2.325 175 N HA 0.184 4.924 4.740 0.000 0.000 0.182 175 N C 0.075 175.614 175.510 0.049 0.000 1.088 175 N CA 0.235 53.316 53.050 0.051 0.000 0.879 175 N CB 0.303 38.817 38.487 0.046 0.000 0.983 175 N HN 0.555 nan 8.380 nan 0.000 0.471 176 Q N 0.816 120.668 119.800 0.086 0.000 2.359 176 Q HA 0.248 4.588 4.340 0.000 0.000 0.274 176 Q C -1.491 174.583 176.000 0.123 0.000 1.074 176 Q CA -0.764 55.088 55.803 0.082 0.000 0.810 176 Q CB 1.718 30.514 28.738 0.096 0.000 1.342 176 Q HN 0.400 nan 8.270 nan 0.000 0.427 177 Q N 2.105 121.920 119.800 0.024 0.000 2.340 177 Q HA 0.593 4.933 4.340 0.000 0.000 0.249 177 Q C -0.812 175.274 176.000 0.143 0.000 0.957 177 Q CA -0.405 55.372 55.803 -0.043 0.000 0.882 177 Q CB 0.667 29.315 28.738 -0.149 0.000 1.235 177 Q HN 0.485 nan 8.270 nan 0.000 0.439 178 F N -0.808 119.269 119.950 0.212 0.000 2.626 178 F HA 0.597 5.124 4.527 0.000 0.000 0.311 178 F C -1.593 174.383 175.800 0.294 0.000 1.088 178 F CA -1.828 56.327 58.000 0.258 0.000 0.949 178 F CB 0.855 39.911 39.000 0.094 0.000 1.322 178 F HN 0.490 nan 8.300 nan 0.000 0.461 179 L N 3.576 125.010 121.223 0.352 0.000 2.349 179 L HA 0.769 5.109 4.340 0.000 0.000 0.275 179 L C -0.448 176.450 176.870 0.047 0.000 1.115 179 L CA -0.374 54.410 54.840 -0.093 0.000 0.820 179 L CB 1.284 43.135 42.059 -0.347 0.000 1.135 179 L HN 0.808 nan 8.230 nan 0.000 0.445 180 V N 2.156 122.064 119.914 -0.009 0.000 3.159 180 V HA 0.493 4.613 4.120 0.000 0.000 0.308 180 V C -1.394 174.728 176.094 0.047 0.000 1.190 180 V CA -1.019 61.304 62.300 0.039 0.000 1.037 180 V CB 1.471 33.373 31.823 0.133 0.000 1.060 180 V HN 0.684 nan 8.190 nan 0.000 0.437 181 Y N 1.800 122.082 120.300 -0.030 0.000 2.341 181 Y HA 0.708 5.258 4.550 0.000 0.000 0.340 181 Y C -0.047 175.923 175.900 0.118 0.000 0.997 181 Y CA -0.596 57.538 58.100 0.057 0.000 1.149 181 Y CB 0.815 39.325 38.460 0.083 0.000 1.171 181 Y HN 0.963 nan 8.280 nan 0.000 0.494 182 c N 6.067 124.334 118.600 -0.554 0.000 2.341 182 c HA 0.350 4.920 4.570 0.000 0.000 0.338 182 c C -0.100 173.637 174.090 -0.588 0.000 1.257 182 c CA -0.740 55.330 56.329 -0.432 0.000 1.883 182 c CB 0.464 42.701 42.510 -0.456 0.000 2.334 182 c HN 0.874 nan 8.230 nan 0.000 0.524 183 E N 3.331 123.413 120.200 -0.196 0.000 2.102 183 E HA 0.497 4.847 4.350 0.000 0.000 0.263 183 E C -1.173 175.452 176.600 0.042 0.000 0.894 183 E CA -0.219 56.160 56.400 -0.035 0.000 0.746 183 E CB 0.448 30.228 29.700 0.135 0.000 1.129 183 E HN 0.654 nan 8.360 nan 0.000 0.416 184 I N 5.240 125.795 120.570 -0.025 0.000 2.354 184 I HA 0.165 4.335 4.170 0.000 0.000 0.286 184 I C 0.015 176.147 176.117 0.025 0.000 1.007 184 I CA -1.057 60.233 61.300 -0.018 0.000 1.167 184 I CB 0.879 38.823 38.000 -0.092 0.000 1.320 184 I HN 0.609 nan 8.210 nan 0.000 0.458 185 D N 4.820 125.256 120.400 0.060 0.000 2.383 185 D HA 0.093 4.733 4.640 0.000 0.000 0.248 185 D C 1.301 177.614 176.300 0.022 0.000 1.170 185 D CA -0.601 53.433 54.000 0.056 0.000 0.977 185 D CB 1.100 41.954 40.800 0.089 0.000 1.120 185 D HN 0.551 nan 8.370 nan 0.000 0.481 186 G N -0.848 107.963 108.800 0.019 0.000 2.559 186 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 186 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 186 G C 1.178 176.077 174.900 -0.001 0.000 1.126 186 G CA 0.267 45.371 45.100 0.007 0.000 0.778 186 G HN 0.441 nan 8.290 nan 0.000 0.543 187 S N -0.084 115.618 115.700 0.002 0.000 2.603 187 S HA 0.273 4.743 4.470 0.000 0.000 0.229 187 S C 1.891 176.474 174.600 -0.029 0.000 0.972 187 S CA 0.814 59.008 58.200 -0.009 0.000 0.935 187 S CB -0.082 63.118 63.200 -0.000 0.000 0.769 187 S HN 1.143 nan 8.310 nan 0.000 0.536 188 G N 1.864 110.643 108.800 -0.034 0.000 2.141 188 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 188 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 188 G C -0.303 174.545 174.900 -0.087 0.000 0.982 188 G CA -0.466 44.600 45.100 -0.057 0.000 0.662 188 G HN 0.442 nan 8.290 nan 0.000 0.527 189 N N 0.567 119.216 118.700 -0.085 0.000 2.456 189 N HA 0.570 5.310 4.740 0.000 0.000 0.288 189 N C 0.275 175.693 175.510 -0.152 0.000 1.059 189 N CA 0.583 53.537 53.050 -0.160 0.000 0.946 189 N CB 1.656 40.034 38.487 -0.183 0.000 1.150 189 N HN 0.488 nan 8.380 nan 0.000 0.479 190 G N 1.558 110.222 108.800 -0.226 0.000 2.744 190 G HA2 0.379 4.339 3.960 0.000 0.000 0.309 190 G HA3 0.379 4.339 3.960 0.000 0.000 0.309 190 G C -1.019 173.801 174.900 -0.133 0.000 1.328 190 G CA -0.539 44.465 45.100 -0.160 0.000 1.034 190 G HN 0.430 nan 8.290 nan 0.000 0.518 191 W N 1.497 122.762 121.300 -0.057 0.000 2.316 191 W HA 0.459 5.119 4.660 0.000 0.000 0.321 191 W C 0.465 176.979 176.519 -0.009 0.000 1.203 191 W CA -0.291 57.048 57.345 -0.011 0.000 1.214 191 W CB 1.605 31.058 29.460 -0.012 0.000 1.169 191 W HN 0.234 nan 8.180 nan 0.000 0.561 192 T N 3.121 117.871 114.554 0.327 0.000 2.753 192 T HA 0.337 4.687 4.350 0.000 0.000 0.297 192 T C -0.310 174.564 174.700 0.291 0.000 0.981 192 T CA -0.607 61.639 62.100 0.243 0.000 0.956 192 T CB 0.352 69.354 68.868 0.224 0.000 0.936 192 T HN 0.070 nan 8.240 nan 0.000 0.463 193 V N 5.646 125.734 119.914 0.290 0.000 2.461 193 V HA 0.279 4.399 4.120 0.000 0.000 0.275 193 V C 0.604 176.919 176.094 0.369 0.000 1.047 193 V CA -0.321 62.127 62.300 0.247 0.000 0.955 193 V CB 0.278 32.315 31.823 0.356 0.000 0.988 193 V HN 0.960 nan 8.190 nan 0.000 0.471 194 F N 1.357 121.397 119.950 0.150 0.000 2.728 194 F HA 0.497 5.024 4.527 0.000 0.000 0.314 194 F C 0.365 176.121 175.800 -0.073 0.000 1.094 194 F CA -0.144 57.898 58.000 0.069 0.000 1.217 194 F CB 0.296 39.219 39.000 -0.128 0.000 1.056 194 F HN 0.444 nan 8.300 nan 0.000 0.577 195 Q N 1.830 121.459 119.800 -0.284 0.000 2.377 195 Q HA 0.519 4.859 4.340 0.000 0.000 0.279 195 Q C -1.986 173.702 176.000 -0.521 0.000 1.049 195 Q CA -0.563 55.115 55.803 -0.210 0.000 0.825 195 Q CB 2.864 31.738 28.738 0.227 0.000 1.401 195 Q HN 0.259 nan 8.270 nan 0.000 0.404 196 K N 1.855 121.953 120.400 -0.503 0.000 2.557 196 K HA 0.537 4.857 4.320 0.000 0.000 0.257 196 K C -1.792 174.678 176.600 -0.217 0.000 0.933 196 K CA -0.402 55.608 56.287 -0.462 0.000 0.820 196 K CB 1.226 33.276 32.500 -0.752 0.000 1.330 196 K HN 0.489 nan 8.250 nan 0.000 0.432 197 R N 4.027 124.419 120.500 -0.179 0.000 2.621 197 R HA 0.514 4.854 4.340 0.000 0.000 0.284 197 R C -0.398 175.867 176.300 -0.058 0.000 0.998 197 R CA -0.743 55.298 56.100 -0.098 0.000 0.895 197 R CB 1.101 31.334 30.300 -0.112 0.000 1.195 197 R HN 0.638 nan 8.270 nan 0.000 0.450 198 L N -2.029 119.164 121.223 -0.050 0.000 3.857 198 L HA 0.397 4.737 4.340 0.000 0.000 0.369 198 L C -0.574 176.185 176.870 -0.185 0.000 1.105 198 L CA -0.228 54.565 54.840 -0.077 0.000 1.360 198 L CB 0.105 42.097 42.059 -0.111 0.000 1.813 198 L HN 0.540 nan 8.230 nan 0.000 0.630 199 D N -0.983 119.125 120.400 -0.487 0.000 2.653 199 D HA 0.497 5.137 4.640 0.000 0.000 0.258 199 D C 0.567 176.197 176.300 -1.116 0.000 1.252 199 D CA 0.009 53.541 54.000 -0.780 0.000 0.777 199 D CB 0.653 41.264 40.800 -0.314 0.000 1.339 199 D HN 0.005 nan 8.370 nan 0.000 0.422 200 G N -0.557 107.617 108.800 -1.042 0.000 3.234 200 G HA2 0.075 4.035 3.960 0.000 0.000 0.221 200 G HA3 0.075 4.035 3.960 0.000 0.000 0.221 200 G C 1.102 175.893 174.900 -0.181 0.000 1.229 200 G CA 0.547 45.328 45.100 -0.532 0.000 0.909 200 G HN 0.548 nan 8.290 nan 0.000 0.510 201 S N -0.380 115.225 115.700 -0.158 0.000 2.359 201 S HA -0.101 4.369 4.470 0.000 0.000 0.223 201 S C 1.032 175.662 174.600 0.050 0.000 1.039 201 S CA 0.946 59.123 58.200 -0.038 0.000 1.042 201 S CB -0.342 62.841 63.200 -0.028 0.000 0.915 201 S HN 0.052 nan 8.310 nan 0.000 0.439 202 V N 2.885 122.885 119.914 0.142 0.000 2.539 202 V HA 0.402 4.522 4.120 0.000 0.000 0.292 202 V C -0.106 176.151 176.094 0.272 0.000 1.045 202 V CA -0.782 61.644 62.300 0.211 0.000 0.945 202 V CB 1.415 33.415 31.823 0.295 0.000 0.993 202 V HN 0.413 nan 8.190 nan 0.000 0.464 203 D N 2.196 122.668 120.400 0.120 0.000 2.312 203 D HA 0.224 4.864 4.640 0.000 0.000 0.252 203 D C -0.027 176.289 176.300 0.027 0.000 1.150 203 D CA -0.084 53.973 54.000 0.095 0.000 0.870 203 D CB 1.078 41.865 40.800 -0.021 0.000 1.153 203 D HN 0.367 nan 8.370 nan 0.000 0.457 204 F N 1.917 121.885 119.950 0.031 0.000 2.664 204 F HA 0.174 4.701 4.527 0.000 0.000 0.303 204 F C 1.470 177.313 175.800 0.071 0.000 1.092 204 F CA -0.205 57.853 58.000 0.097 0.000 1.305 204 F CB 0.205 39.348 39.000 0.238 0.000 1.054 204 F HN 0.215 nan 8.300 nan 0.000 0.565 205 K N 2.153 122.621 120.400 0.112 0.000 2.187 205 K HA 0.120 4.440 4.320 0.000 0.000 0.242 205 K C -0.199 176.441 176.600 0.066 0.000 1.179 205 K CA -0.011 56.362 56.287 0.143 0.000 1.097 205 K CB -0.178 32.377 32.500 0.091 0.000 1.634 205 K HN -0.124 nan 8.250 nan 0.000 0.335 206 K N 1.482 121.933 120.400 0.084 0.000 2.313 206 K HA 0.249 4.569 4.320 0.000 0.000 0.235 206 K C -0.105 176.666 176.600 0.286 0.000 1.035 206 K CA -0.956 55.293 56.287 -0.063 0.000 0.868 206 K CB 1.111 33.138 32.500 -0.788 0.000 1.232 206 K HN 0.559 nan 8.250 nan 0.000 0.459 207 N N -1.333 117.476 118.700 0.181 0.000 2.491 207 N HA 0.077 4.817 4.740 0.000 0.000 0.279 207 N C 0.964 176.616 175.510 0.237 0.000 1.236 207 N CA -0.703 52.434 53.050 0.144 0.000 0.982 207 N CB 0.291 38.798 38.487 0.034 0.000 1.194 207 N HN 0.684 nan 8.380 nan 0.000 0.582 208 W N 0.416 121.712 121.300 -0.007 0.000 2.317 208 W HA -0.185 4.475 4.660 0.000 0.000 0.318 208 W C 1.280 177.858 176.519 0.099 0.000 1.227 208 W CA 1.445 58.832 57.345 0.070 0.000 1.269 208 W CB -0.273 29.177 29.460 -0.016 0.000 1.155 208 W HN 0.499 nan 8.180 nan 0.000 0.484 209 I N 0.673 121.335 120.570 0.153 0.000 2.361 209 I HA -0.346 3.824 4.170 0.000 0.000 0.251 209 I C 2.557 178.669 176.117 -0.007 0.000 1.133 209 I CA 1.361 62.694 61.300 0.055 0.000 1.413 209 I CB -0.662 37.400 38.000 0.102 0.000 1.073 209 I HN 0.114 nan 8.210 nan 0.000 0.424 210 Q N -0.340 119.468 119.800 0.014 0.000 2.123 210 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 210 Q C 1.998 178.045 176.000 0.079 0.000 0.966 210 Q CA 1.471 57.276 55.803 0.003 0.000 0.845 210 Q CB -0.077 28.584 28.738 -0.130 0.000 0.907 210 Q HN 0.542 nan 8.270 nan 0.000 0.439 211 Y N 0.739 121.051 120.300 0.021 0.000 2.457 211 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 211 Y C 2.378 178.144 175.900 -0.223 0.000 1.125 211 Y CA 0.908 58.980 58.100 -0.046 0.000 1.254 211 Y CB 0.304 38.596 38.460 -0.281 0.000 1.012 211 Y HN -0.016 nan 8.280 nan 0.000 0.555 212 K N 0.161 120.397 120.400 -0.273 0.000 2.044 212 K HA -0.120 4.200 4.320 0.000 0.000 0.204 212 K C 1.510 177.972 176.600 -0.230 0.000 1.049 212 K CA 1.383 57.420 56.287 -0.417 0.000 0.945 212 K CB 0.141 32.426 32.500 -0.358 0.000 0.724 212 K HN 0.100 nan 8.250 nan 0.000 0.440 213 E N 0.110 120.241 120.200 -0.115 0.000 2.250 213 E HA 0.101 4.451 4.350 0.000 0.000 0.192 213 E C 0.647 177.188 176.600 -0.097 0.000 0.986 213 E CA 0.829 57.173 56.400 -0.094 0.000 0.849 213 E CB 0.591 30.266 29.700 -0.042 0.000 0.797 213 E HN 0.522 nan 8.360 nan 0.000 0.482 214 G N 1.069 109.859 108.800 -0.017 0.000 2.587 214 G HA2 0.053 4.013 3.960 0.000 0.000 0.686 214 G HA3 0.053 4.013 3.960 0.000 0.000 0.686 214 G C -0.735 174.206 174.900 0.069 0.000 1.236 214 G CA -0.497 44.586 45.100 -0.029 0.000 0.820 214 G HN 0.153 nan 8.290 nan 0.000 0.645 215 F N -1.319 118.595 119.950 -0.060 0.000 2.713 215 F HA 0.921 5.448 4.527 0.000 0.000 0.311 215 F C 0.630 176.369 175.800 -0.102 0.000 1.141 215 F CA -0.090 57.822 58.000 -0.147 0.000 0.939 215 F CB 1.155 40.007 39.000 -0.247 0.000 1.325 215 F HN 2.565 nan 8.300 nan 0.000 0.453 216 G N 0.879 109.738 108.800 0.097 0.000 2.610 216 G HA2 0.219 4.179 3.960 0.000 0.000 0.304 216 G HA3 0.219 4.179 3.960 0.000 0.000 0.304 216 G C -1.996 172.804 174.900 -0.166 0.000 1.309 216 G CA -0.567 44.585 45.100 0.087 0.000 0.906 216 G HN 1.274 nan 8.290 nan 0.000 0.521 217 H N -1.397 117.740 119.070 0.113 0.000 2.731 217 H HA 0.758 5.314 4.556 0.000 0.000 0.368 217 H C 0.143 175.465 175.328 -0.011 0.000 1.168 217 H CA -0.691 55.376 56.048 0.032 0.000 1.181 217 H CB 1.580 31.363 29.762 0.034 0.000 1.743 217 H HN 0.521 nan 8.280 nan 0.000 0.547 218 L N 2.018 123.245 121.223 0.006 0.000 2.296 218 L HA 0.485 4.825 4.340 0.000 0.000 0.286 218 L C -0.211 176.669 176.870 0.016 0.000 1.023 218 L CA -0.653 54.125 54.840 -0.103 0.000 0.812 218 L CB 1.245 43.172 42.059 -0.220 0.000 1.223 218 L HN 0.685 nan 8.230 nan 0.000 0.421 219 S N 1.826 117.543 115.700 0.029 0.000 2.607 219 S HA 0.626 5.096 4.470 0.000 0.000 0.303 219 S C -2.402 172.276 174.600 0.130 0.000 1.086 219 S CA -1.436 56.791 58.200 0.046 0.000 0.995 219 S CB 2.222 65.428 63.200 0.011 0.000 1.084 219 S HN 0.316 nan 8.310 nan 0.000 0.507 220 P HA 0.116 nan 4.420 nan 0.000 0.230 220 P C 1.119 178.584 177.300 0.275 0.000 1.168 220 P CA 0.633 63.881 63.100 0.247 0.000 0.793 220 P CB -0.184 31.597 31.700 0.136 0.000 0.851 221 T N -4.812 109.823 114.554 0.135 0.000 3.129 221 T HA 0.281 4.631 4.350 0.000 0.000 0.251 221 T C 1.494 176.198 174.700 0.006 0.000 1.117 221 T CA 0.336 62.489 62.100 0.088 0.000 1.034 221 T CB -1.086 67.802 68.868 0.034 0.000 0.968 221 T HN 0.181 nan 8.240 nan 0.000 0.526 222 G N 2.419 111.117 108.800 -0.170 0.000 2.341 222 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 222 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 222 G C 0.545 175.292 174.900 -0.256 0.000 1.021 222 G CA 0.670 45.421 45.100 -0.583 0.000 0.905 222 G HN 1.001 nan 8.290 nan 0.000 0.508 223 T N -3.313 111.161 114.554 -0.134 0.000 3.215 223 T HA 0.545 4.896 4.350 0.000 0.000 0.271 223 T C 0.443 175.111 174.700 -0.054 0.000 1.012 223 T CA 0.628 62.678 62.100 -0.084 0.000 0.899 223 T CB 1.235 70.072 68.868 -0.051 0.000 1.089 223 T HN 0.697 nan 8.240 nan 0.000 0.552 224 T N 1.254 115.791 114.554 -0.028 0.000 2.893 224 T HA 0.420 4.770 4.350 0.000 0.000 0.291 224 T C -0.907 173.860 174.700 0.111 0.000 1.028 224 T CA -0.634 61.499 62.100 0.055 0.000 0.995 224 T CB 1.660 70.592 68.868 0.106 0.000 1.051 224 T HN 0.356 nan 8.240 nan 0.000 0.470 225 E N 2.630 122.905 120.200 0.125 0.000 2.349 225 E HA 0.599 4.949 4.350 0.000 0.000 0.265 225 E C -0.681 176.104 176.600 0.309 0.000 1.064 225 E CA -0.435 56.045 56.400 0.134 0.000 0.886 225 E CB 0.942 30.771 29.700 0.215 0.000 1.036 225 E HN 0.556 nan 8.360 nan 0.000 0.413 226 F N -1.448 118.638 119.950 0.226 0.000 2.900 226 F HA 0.450 4.977 4.527 0.000 0.000 0.321 226 F C -2.239 173.629 175.800 0.113 0.000 1.160 226 F CA -1.356 56.689 58.000 0.075 0.000 0.890 226 F CB 1.126 40.118 39.000 -0.013 0.000 1.334 226 F HN 0.559 nan 8.300 nan 0.000 0.459 227 W N 4.541 125.787 121.300 -0.089 0.000 2.631 227 W HA 0.592 5.252 4.660 0.000 0.000 0.321 227 W C -1.906 174.560 176.519 -0.088 0.000 1.004 227 W CA -1.034 56.187 57.345 -0.206 0.000 1.291 227 W CB 1.716 30.578 29.460 -0.996 0.000 1.300 227 W HN 0.880 nan 8.180 nan 0.000 0.422 228 L N 5.283 126.327 121.223 -0.298 0.000 2.461 228 L HA 0.472 4.812 4.340 0.000 0.000 0.272 228 L C 1.145 177.592 176.870 -0.705 0.000 1.197 228 L CA 0.987 55.606 54.840 -0.368 0.000 0.836 228 L CB 0.586 42.542 42.059 -0.170 0.000 1.105 228 L HN 0.528 nan 8.230 nan 0.000 0.477 229 G N 3.114 111.636 108.800 -0.465 0.000 2.474 229 G HA2 -0.119 3.842 3.960 0.000 0.000 0.233 229 G HA3 -0.119 3.842 3.960 0.000 0.000 0.233 229 G C 0.628 175.219 174.900 -0.514 0.000 1.278 229 G CA 0.341 45.196 45.100 -0.407 0.000 0.861 229 G HN 0.984 nan 8.290 nan 0.000 0.567 230 N N -0.029 118.379 118.700 -0.488 0.000 2.166 230 N HA -0.150 4.590 4.740 0.000 0.000 0.186 230 N C 2.042 177.125 175.510 -0.711 0.000 1.019 230 N CA 1.179 53.752 53.050 -0.794 0.000 0.856 230 N CB 0.052 37.614 38.487 -1.541 0.000 0.993 230 N HN 0.655 nan 8.380 nan 0.000 0.426 231 E N 1.385 121.276 120.200 -0.515 0.000 2.106 231 E HA -0.127 4.223 4.350 0.000 0.000 0.192 231 E C 1.468 177.982 176.600 -0.143 0.000 0.984 231 E CA 1.385 57.729 56.400 -0.094 0.000 0.806 231 E CB 0.162 29.848 29.700 -0.024 0.000 0.750 231 E HN 0.217 nan 8.360 nan 0.000 0.458 232 K N -0.198 119.980 120.400 -0.370 0.000 2.057 232 K HA -0.025 4.295 4.320 0.000 0.000 0.206 232 K C 2.182 178.627 176.600 -0.259 0.000 1.050 232 K CA 1.448 57.425 56.287 -0.516 0.000 0.935 232 K CB -0.181 31.793 32.500 -0.877 0.000 0.715 232 K HN 0.177 nan 8.250 nan 0.000 0.439 233 I N 0.486 120.876 120.570 -0.301 0.000 2.226 233 I HA -0.299 3.871 4.170 0.000 0.000 0.245 233 I C 2.555 178.590 176.117 -0.138 0.000 1.100 233 I CA 1.419 62.555 61.300 -0.273 0.000 1.374 233 I CB -0.378 37.331 38.000 -0.486 0.000 1.057 233 I HN 0.268 nan 8.210 nan 0.000 0.413 234 H N 1.455 120.438 119.070 -0.146 0.000 2.353 234 H HA -0.106 4.450 4.556 0.000 0.000 0.300 234 H C 2.064 177.370 175.328 -0.037 0.000 1.090 234 H CA 1.695 57.715 56.048 -0.046 0.000 1.327 234 H CB -0.254 29.569 29.762 0.101 0.000 1.383 234 H HN 0.206 nan 8.280 nan 0.000 0.508 235 L N -0.290 120.775 121.223 -0.262 0.000 2.201 235 L HA -0.100 4.240 4.340 0.000 0.000 0.212 235 L C 2.282 179.072 176.870 -0.133 0.000 1.105 235 L CA 0.991 55.689 54.840 -0.237 0.000 0.775 235 L CB -0.235 41.818 42.059 -0.010 0.000 0.913 235 L HN 0.359 nan 8.230 nan 0.000 0.440 236 I N -0.820 119.685 120.570 -0.109 0.000 2.296 236 I HA -0.204 3.966 4.170 0.000 0.000 0.242 236 I C 2.747 178.611 176.117 -0.423 0.000 1.087 236 I CA 1.268 62.474 61.300 -0.158 0.000 1.393 236 I CB -0.403 37.523 38.000 -0.124 0.000 1.093 236 I HN 0.246 nan 8.210 nan 0.000 0.421 237 S N 0.093 115.521 115.700 -0.452 0.000 2.419 237 S HA -0.172 4.298 4.470 0.000 0.000 0.233 237 S C 1.810 176.331 174.600 -0.131 0.000 1.016 237 S CA 1.658 59.583 58.200 -0.459 0.000 0.974 237 S CB -0.924 62.118 63.200 -0.263 0.000 0.786 237 S HN 0.614 nan 8.310 nan 0.000 0.492 238 T N -0.880 113.594 114.554 -0.134 0.000 3.044 238 T HA 0.195 4.545 4.350 0.000 0.000 0.260 238 T C 1.717 176.399 174.700 -0.031 0.000 1.019 238 T CA 0.271 62.340 62.100 -0.053 0.000 0.921 238 T CB -0.221 68.598 68.868 -0.082 0.000 1.053 238 T HN 0.625 nan 8.240 nan 0.000 0.533 239 Q N 2.339 122.118 119.800 -0.035 0.000 2.290 239 Q HA -0.131 4.209 4.340 0.000 0.000 0.211 239 Q C 0.992 177.020 176.000 0.047 0.000 0.991 239 Q CA 1.604 57.410 55.803 0.005 0.000 0.893 239 Q CB -0.448 28.314 28.738 0.040 0.000 0.913 239 Q HN 0.699 nan 8.270 nan 0.000 0.428 240 S N -2.757 112.996 115.700 0.089 0.000 2.757 240 S HA 0.693 5.163 4.470 0.000 0.000 0.285 240 S C 0.601 175.246 174.600 0.075 0.000 1.196 240 S CA -0.586 57.656 58.200 0.070 0.000 0.856 240 S CB 0.521 63.758 63.200 0.062 0.000 1.212 240 S HN 0.173 nan 8.310 nan 0.000 0.516 241 A N 1.540 124.390 122.820 0.050 0.000 1.842 241 A HA 0.094 4.414 4.320 0.000 0.000 0.217 241 A C 1.454 179.069 177.584 0.051 0.000 1.206 241 A CA 1.537 53.601 52.037 0.045 0.000 0.630 241 A CB -2.011 17.006 19.000 0.028 0.000 0.839 241 A HN 1.570 nan 8.150 nan 0.000 0.447 242 I N -0.223 120.360 120.570 0.021 0.000 3.184 242 I HA 0.030 4.200 4.170 0.000 0.000 0.333 242 I C -2.299 173.821 176.117 0.005 0.000 1.214 242 I CA -0.968 60.320 61.300 -0.020 0.000 1.465 242 I CB -0.228 37.709 38.000 -0.106 0.000 1.308 242 I HN 0.187 nan 8.210 nan 0.000 0.525 243 P HA 0.311 nan 4.420 nan 0.000 0.281 243 P C -1.438 175.897 177.300 0.058 0.000 1.249 243 P CA -0.042 63.129 63.100 0.119 0.000 0.810 243 P CB 0.937 32.724 31.700 0.147 0.000 1.008 244 Y N -0.044 120.319 120.300 0.105 0.000 2.631 244 Y HA 0.623 5.173 4.550 0.000 0.000 0.328 244 Y C 0.537 176.480 175.900 0.073 0.000 1.118 244 Y CA -0.568 57.612 58.100 0.132 0.000 1.206 244 Y CB 1.601 40.187 38.460 0.210 0.000 1.337 244 Y HN 0.445 nan 8.280 nan 0.000 0.515 245 A N 1.403 124.384 122.820 0.267 0.000 2.386 245 A HA 0.688 5.008 4.320 0.000 0.000 0.311 245 A C -2.049 175.666 177.584 0.217 0.000 1.068 245 A CA -0.641 51.452 52.037 0.093 0.000 0.743 245 A CB 1.158 20.173 19.000 0.025 0.000 1.258 245 A HN 0.662 nan 8.150 nan 0.000 0.429 246 L N 1.808 123.088 121.223 0.095 0.000 2.296 246 L HA 0.770 5.110 4.340 0.000 0.000 0.286 246 L C -0.017 176.867 176.870 0.023 0.000 1.023 246 L CA -0.315 54.469 54.840 -0.095 0.000 0.812 246 L CB 1.268 42.944 42.059 -0.637 0.000 1.223 246 L HN 0.741 nan 8.230 nan 0.000 0.421 247 R N 4.354 124.837 120.500 -0.027 0.000 2.343 247 R HA 0.659 4.999 4.340 0.000 0.000 0.320 247 R C -1.765 174.333 176.300 -0.337 0.000 0.956 247 R CA -0.643 55.346 56.100 -0.185 0.000 0.836 247 R CB 1.529 31.587 30.300 -0.403 0.000 1.151 247 R HN 0.598 nan 8.270 nan 0.000 0.450 248 V N 4.503 124.226 119.914 -0.318 0.000 2.364 248 V HA 0.239 4.359 4.120 0.000 0.000 0.272 248 V C -0.119 175.666 176.094 -0.515 0.000 1.036 248 V CA -0.360 61.673 62.300 -0.444 0.000 0.880 248 V CB 1.235 32.694 31.823 -0.607 0.000 0.991 248 V HN 0.788 nan 8.190 nan 0.000 0.460 249 E N 5.110 125.020 120.200 -0.485 0.000 2.145 249 E HA 0.642 4.992 4.350 0.000 0.000 0.270 249 E C -1.296 175.043 176.600 -0.435 0.000 0.906 249 E CA -0.496 55.627 56.400 -0.461 0.000 0.761 249 E CB 1.326 30.779 29.700 -0.413 0.000 1.116 249 E HN 0.589 nan 8.360 nan 0.000 0.408 250 L N 2.816 123.744 121.223 -0.490 0.000 2.286 250 L HA 0.638 4.979 4.340 0.000 0.000 0.265 250 L C -0.351 176.353 176.870 -0.276 0.000 1.012 250 L CA -0.845 53.765 54.840 -0.384 0.000 0.818 250 L CB 1.931 43.717 42.059 -0.456 0.000 1.337 250 L HN 0.558 nan 8.230 nan 0.000 0.438 251 E N 0.515 120.687 120.200 -0.047 0.000 2.343 251 E HA 0.212 4.562 4.350 0.000 0.000 0.286 251 E C -1.855 174.857 176.600 0.188 0.000 0.915 251 E CA -0.637 55.805 56.400 0.070 0.000 0.784 251 E CB 1.815 31.473 29.700 -0.071 0.000 1.251 251 E HN 0.683 nan 8.360 nan 0.000 0.407 252 D N 1.814 122.434 120.400 0.365 0.000 2.440 252 D HA 0.113 4.753 4.640 0.000 0.000 0.269 252 D C 0.152 176.506 176.300 0.090 0.000 1.249 252 D CA -0.299 53.899 54.000 0.329 0.000 1.055 252 D CB 0.271 41.246 40.800 0.291 0.000 1.104 252 D HN 0.485 nan 8.370 nan 0.000 0.561 253 W N -1.302 120.134 121.300 0.226 0.000 3.391 253 W HA 0.300 4.960 4.660 0.000 0.000 0.372 253 W C 0.064 176.653 176.519 0.116 0.000 1.171 253 W CA -0.315 57.108 57.345 0.129 0.000 1.862 253 W CB -0.672 28.837 29.460 0.082 0.000 1.048 253 W HN 0.286 nan 8.180 nan 0.000 0.726 254 N N -0.675 118.168 118.700 0.239 0.000 2.241 254 N HA 0.222 4.963 4.740 0.000 0.000 0.238 254 N C 1.348 176.923 175.510 0.108 0.000 1.244 254 N CA 0.526 53.671 53.050 0.158 0.000 0.880 254 N CB 1.125 39.686 38.487 0.124 0.000 1.179 254 N HN 0.020 nan 8.380 nan 0.000 0.513 255 G N 0.840 109.693 108.800 0.087 0.000 2.189 255 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 255 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 255 G C 0.142 175.086 174.900 0.074 0.000 0.975 255 G CA 0.085 45.218 45.100 0.055 0.000 0.644 255 G HN 0.301 nan 8.290 nan 0.000 0.537 256 R N 0.952 121.530 120.500 0.130 0.000 2.410 256 R HA 0.556 4.896 4.340 0.000 0.000 0.288 256 R C 0.604 177.046 176.300 0.237 0.000 1.051 256 R CA 0.534 56.741 56.100 0.178 0.000 1.021 256 R CB 0.951 31.386 30.300 0.226 0.000 1.032 256 R HN 0.413 nan 8.270 nan 0.000 0.481 257 T N -1.522 113.098 114.554 0.109 0.000 2.916 257 T HA 0.676 5.026 4.350 0.000 0.000 0.292 257 T C -0.296 174.253 174.700 -0.250 0.000 1.064 257 T CA -0.783 61.275 62.100 -0.071 0.000 1.011 257 T CB 1.917 70.712 68.868 -0.121 0.000 1.152 257 T HN 0.619 nan 8.240 nan 0.000 0.510 258 S N 0.078 115.425 115.700 -0.588 0.000 2.625 258 S HA 0.896 5.366 4.470 0.000 0.000 0.271 258 S C -0.505 173.731 174.600 -0.608 0.000 1.161 258 S CA -0.462 57.324 58.200 -0.689 0.000 0.820 258 S CB 1.440 63.827 63.200 -1.355 0.000 1.137 258 S HN 1.538 nan 8.310 nan 0.000 0.470 259 T N -2.655 111.616 114.554 -0.471 0.000 2.778 259 T HA 0.914 5.264 4.350 0.000 0.000 0.293 259 T C -1.007 173.513 174.700 -0.300 0.000 1.144 259 T CA -0.627 61.230 62.100 -0.404 0.000 1.010 259 T CB 1.256 69.944 68.868 -0.300 0.000 1.325 259 T HN 2.153 nan 8.240 nan 0.000 0.515 260 A N 1.268 123.937 122.820 -0.252 0.000 2.500 260 A HA 0.618 4.938 4.320 0.000 0.000 0.291 260 A C -1.825 175.655 177.584 -0.174 0.000 1.048 260 A CA -0.836 51.149 52.037 -0.088 0.000 0.791 260 A CB 1.069 20.169 19.000 0.166 0.000 1.309 260 A HN 0.758 nan 8.150 nan 0.000 0.397 261 D N 0.908 121.074 120.400 -0.388 0.000 2.198 261 D HA 0.616 5.256 4.640 0.000 0.000 0.247 261 D C -1.282 174.672 176.300 -0.575 0.000 1.010 261 D CA 0.434 54.252 54.000 -0.304 0.000 0.880 261 D CB 1.248 41.932 40.800 -0.192 0.000 1.209 261 D HN 0.402 nan 8.370 nan 0.000 0.451 262 Y N 0.131 120.328 120.300 -0.171 0.000 2.329 262 Y HA 0.495 5.046 4.550 0.000 0.000 0.328 262 Y C 0.345 176.089 175.900 -0.259 0.000 0.992 262 Y CA -1.095 56.890 58.100 -0.193 0.000 1.151 262 Y CB 1.686 40.028 38.460 -0.196 0.000 1.150 262 Y HN 0.401 nan 8.280 nan 0.000 0.450 263 A N 2.912 125.473 122.820 -0.432 0.000 2.351 263 A HA 0.545 4.865 4.320 0.000 0.000 0.257 263 A C 0.384 177.716 177.584 -0.421 0.000 1.087 263 A CA -0.445 51.055 52.037 -0.895 0.000 0.798 263 A CB 0.050 18.137 19.000 -1.521 0.000 1.033 263 A HN 0.928 nan 8.150 nan 0.000 0.488 264 M N 0.108 119.473 119.600 -0.393 0.000 2.360 264 M HA -0.163 4.317 4.480 0.000 0.000 0.202 264 M C -0.331 176.032 176.300 0.105 0.000 0.390 264 M CA 0.370 55.637 55.300 -0.054 0.000 0.470 264 M CB -2.153 30.439 32.600 -0.013 0.000 1.637 264 M HN 0.670 nan 8.290 nan 0.000 0.885 265 F N 1.422 121.393 119.950 0.034 0.000 2.518 265 F HA 0.483 5.010 4.527 0.000 0.000 0.359 265 F C 0.578 176.432 175.800 0.091 0.000 1.118 265 F CA 0.477 58.539 58.000 0.103 0.000 1.287 265 F CB 0.439 39.520 39.000 0.135 0.000 1.132 265 F HN 0.195 nan 8.300 nan 0.000 0.587 266 K N 4.182 124.073 120.400 -0.848 0.000 2.569 266 K HA 0.495 4.815 4.320 0.000 0.000 0.259 266 K C -1.901 174.310 176.600 -0.648 0.000 0.932 266 K CA -0.859 55.066 56.287 -0.603 0.000 0.833 266 K CB 2.398 34.778 32.500 -0.201 0.000 1.340 266 K HN 0.381 nan 8.250 nan 0.000 0.429 267 V N 1.947 121.628 119.914 -0.388 0.000 2.448 267 V HA 0.498 4.618 4.120 0.000 0.000 0.295 267 V C 0.547 176.711 176.094 0.116 0.000 1.025 267 V CA -0.611 61.621 62.300 -0.112 0.000 0.859 267 V CB 1.654 33.476 31.823 -0.001 0.000 0.988 267 V HN 0.922 nan 8.190 nan 0.000 0.431 268 G N 5.599 114.437 108.800 0.063 0.000 2.616 268 G HA2 0.476 4.436 3.960 0.000 0.000 0.268 268 G HA3 0.476 4.436 3.960 0.000 0.000 0.268 268 G C -2.463 172.175 174.900 -0.436 0.000 1.213 268 G CA -1.007 44.062 45.100 -0.052 0.000 0.926 268 G HN 0.551 nan 8.290 nan 0.000 0.523 269 P HA 0.054 nan 4.420 nan 0.000 0.272 269 P C 0.396 177.244 177.300 -0.755 0.000 1.240 269 P CA -0.106 62.449 63.100 -0.908 0.000 0.791 269 P CB 1.300 32.745 31.700 -0.424 0.000 0.978 270 E N 1.169 120.830 120.200 -0.898 0.000 2.204 270 E HA -0.176 4.174 4.350 0.000 0.000 0.195 270 E C 1.861 178.247 176.600 -0.358 0.000 0.990 270 E CA 1.161 56.993 56.400 -0.945 0.000 0.821 270 E CB -0.539 28.826 29.700 -0.559 0.000 0.750 270 E HN 0.464 nan 8.360 nan 0.000 0.477 271 A N 0.833 123.501 122.820 -0.254 0.000 2.024 271 A HA -0.188 4.132 4.320 0.000 0.000 0.220 271 A C 1.524 179.035 177.584 -0.122 0.000 1.164 271 A CA 1.721 53.673 52.037 -0.141 0.000 0.643 271 A CB -0.173 18.765 19.000 -0.103 0.000 0.806 271 A HN 0.309 nan 8.150 nan 0.000 0.451 272 D N -0.744 119.565 120.400 -0.152 0.000 2.892 272 D HA 0.201 4.841 4.640 0.000 0.000 0.291 272 D C -0.236 176.045 176.300 -0.033 0.000 1.341 272 D CA -0.303 53.649 54.000 -0.079 0.000 0.844 272 D CB -0.260 40.500 40.800 -0.065 0.000 1.093 272 D HN -0.005 nan 8.370 nan 0.000 0.480 273 K N 0.981 121.369 120.400 -0.019 0.000 3.100 273 K HA -0.284 4.036 4.320 0.000 0.000 0.261 273 K C -0.355 176.453 176.600 0.347 0.000 0.920 273 K CA 0.517 56.938 56.287 0.223 0.000 0.683 273 K CB -2.733 29.905 32.500 0.229 0.000 1.349 273 K HN 0.688 nan 8.250 nan 0.000 0.473 274 Y N -1.805 118.594 120.300 0.165 0.000 3.225 274 Y HA -0.346 4.204 4.550 0.000 0.000 0.211 274 Y C 1.097 177.177 175.900 0.299 0.000 1.223 274 Y CA 0.832 58.998 58.100 0.110 0.000 1.284 274 Y CB -1.289 37.155 38.460 -0.027 0.000 1.367 274 Y HN 0.354 nan 8.280 nan 0.000 0.566 275 R N 1.365 122.048 120.500 0.306 0.000 2.538 275 R HA 0.211 4.551 4.340 0.000 0.000 0.282 275 R C 0.000 176.391 176.300 0.152 0.000 1.009 275 R CA -0.335 55.930 56.100 0.274 0.000 1.063 275 R CB 0.356 30.726 30.300 0.116 0.000 0.945 275 R HN 0.387 nan 8.270 nan 0.000 0.414 276 L N 4.479 125.685 121.223 -0.028 0.000 2.312 276 L HA 0.406 4.746 4.340 0.000 0.000 0.281 276 L C -0.697 175.993 176.870 -0.299 0.000 1.070 276 L CA 0.323 54.883 54.840 -0.467 0.000 0.805 276 L CB 1.659 42.883 42.059 -1.391 0.000 1.174 276 L HN 0.885 nan 8.230 nan 0.000 0.434 277 T N 1.652 116.050 114.554 -0.259 0.000 2.894 277 T HA 0.695 5.045 4.350 0.000 0.000 0.309 277 T C -1.035 173.653 174.700 -0.020 0.000 1.208 277 T CA -0.564 61.437 62.100 -0.164 0.000 1.016 277 T CB 1.375 70.162 68.868 -0.134 0.000 1.192 277 T HN 0.751 nan 8.240 nan 0.000 0.491 278 Y N -0.635 119.665 120.300 -0.000 0.000 2.581 278 Y HA 0.840 5.390 4.550 0.000 0.000 0.337 278 Y C 0.758 176.713 175.900 0.092 0.000 1.108 278 Y CA -1.064 57.086 58.100 0.083 0.000 1.033 278 Y CB 0.941 39.550 38.460 0.249 0.000 1.318 278 Y HN 0.777 nan 8.280 nan 0.000 0.459 279 A N 1.765 124.694 122.820 0.181 0.000 1.854 279 A HA 0.265 4.585 4.320 0.000 0.000 0.214 279 A C -0.236 177.564 177.584 0.361 0.000 1.192 279 A CA 2.043 54.178 52.037 0.164 0.000 0.611 279 A CB -0.592 18.485 19.000 0.128 0.000 0.832 279 A HN 1.163 nan 8.150 nan 0.000 0.442 280 Y N -5.161 115.412 120.300 0.456 0.000 2.604 280 Y HA 0.556 5.106 4.550 0.000 0.000 0.331 280 Y C -0.898 175.264 175.900 0.437 0.000 1.158 280 Y CA -2.583 55.806 58.100 0.481 0.000 1.056 280 Y CB -0.058 38.565 38.460 0.272 0.000 1.330 280 Y HN 0.157 nan 8.280 nan 0.000 0.457 281 F N 3.228 123.428 119.950 0.418 0.000 2.578 281 F HA 0.510 5.037 4.527 0.000 0.000 0.376 281 F C 0.728 176.587 175.800 0.099 0.000 1.085 281 F CA 0.297 58.254 58.000 -0.072 0.000 1.260 281 F CB 1.238 40.226 39.000 -0.020 0.000 1.095 281 F HN 0.815 nan 8.300 nan 0.000 0.573 282 A N 4.675 127.064 122.820 -0.719 0.000 2.387 282 A HA 0.587 4.907 4.320 0.000 0.000 0.234 282 A C 0.917 178.117 177.584 -0.640 0.000 1.253 282 A CA 0.429 52.239 52.037 -0.378 0.000 0.894 282 A CB -1.170 17.729 19.000 -0.168 0.000 0.963 282 A HN 1.801 nan 8.150 nan 0.000 0.508 283 G N -2.341 105.530 108.800 -1.547 0.000 2.603 283 G HA2 0.527 4.487 3.960 0.000 0.000 0.686 283 G HA3 0.527 4.487 3.960 0.000 0.000 0.686 283 G C 0.124 174.683 174.900 -0.568 0.000 1.286 283 G CA -0.301 44.273 45.100 -0.876 0.000 0.871 283 G HN 2.337 nan 8.290 nan 0.000 0.568 284 G N -0.501 108.227 108.800 -0.120 0.000 2.397 284 G HA2 0.550 4.510 3.960 0.000 0.000 0.453 284 G HA3 0.550 4.510 3.960 0.000 0.000 0.453 284 G C 0.278 175.216 174.900 0.063 0.000 1.579 284 G CA 0.561 45.630 45.100 -0.053 0.000 0.906 284 G HN 1.849 nan 8.290 nan 0.000 0.675 285 D N 0.240 120.630 120.400 -0.015 0.000 2.403 285 D HA 0.009 4.649 4.640 0.000 0.000 0.227 285 D C 1.797 178.090 176.300 -0.013 0.000 0.995 285 D CA 1.137 55.147 54.000 0.015 0.000 0.928 285 D CB 0.070 40.866 40.800 -0.007 0.000 0.887 285 D HN 0.833 nan 8.370 nan 0.000 0.529 286 A N 0.294 123.056 122.820 -0.097 0.000 2.132 286 A HA 0.478 4.798 4.320 0.000 0.000 0.213 286 A C 1.344 179.129 177.584 0.334 0.000 1.154 286 A CA 0.744 52.697 52.037 -0.139 0.000 0.753 286 A CB -0.336 18.393 19.000 -0.451 0.000 0.826 286 A HN 0.616 nan 8.150 nan 0.000 0.469 287 G N -0.496 108.502 108.800 0.330 0.000 2.733 287 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 -0.776 174.144 174.900 0.033 0.000 1.373 287 G CA -0.092 45.134 45.100 0.210 0.000 0.838 287 G HN 0.383 nan 8.290 nan 0.000 0.588 288 D N 0.969 121.010 120.400 -0.599 0.000 2.483 288 D HA 0.595 5.235 4.640 0.000 0.000 0.220 288 D C 1.286 177.429 176.300 -0.261 0.000 1.173 288 D CA 0.730 54.301 54.000 -0.715 0.000 0.964 288 D CB 0.453 40.494 40.800 -1.265 0.000 1.046 288 D HN 0.899 nan 8.370 nan 0.000 0.517 289 A N 3.522 126.084 122.820 -0.430 0.000 2.067 289 A HA -0.045 4.275 4.320 0.000 0.000 0.217 289 A C 1.437 178.985 177.584 -0.059 0.000 1.156 289 A CA 0.321 51.997 52.037 -0.602 0.000 0.683 289 A CB -0.404 17.558 19.000 -1.731 0.000 0.808 289 A HN 0.507 nan 8.150 nan 0.000 0.455 290 F N 0.212 120.132 119.950 -0.051 0.000 2.771 290 F HA 0.015 4.542 4.527 0.000 0.000 0.299 290 F C 1.456 177.427 175.800 0.286 0.000 1.177 290 F CA 0.672 58.802 58.000 0.218 0.000 1.450 290 F CB -0.528 38.508 39.000 0.061 0.000 1.114 290 F HN 0.305 nan 8.300 nan 0.000 0.587 291 D N -0.750 119.860 120.400 0.349 0.000 2.360 291 D HA 0.306 4.946 4.640 0.000 0.000 0.210 291 D C 0.969 177.355 176.300 0.143 0.000 1.047 291 D CA 0.982 55.130 54.000 0.247 0.000 0.854 291 D CB 0.420 41.316 40.800 0.161 0.000 0.936 291 D HN 0.241 nan 8.370 nan 0.000 0.514 292 G N -0.341 108.542 108.800 0.138 0.000 2.663 292 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 292 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 292 G C -1.061 173.893 174.900 0.090 0.000 1.288 292 G CA -0.540 44.623 45.100 0.104 0.000 0.836 292 G HN 0.172 nan 8.290 nan 0.000 0.584 293 F N 0.549 120.407 119.950 -0.154 0.000 2.578 293 F HA 0.579 5.106 4.527 0.000 0.000 0.311 293 F C -0.410 175.111 175.800 -0.466 0.000 1.094 293 F CA -0.869 56.877 58.000 -0.422 0.000 0.923 293 F CB 2.242 40.771 39.000 -0.784 0.000 1.230 293 F HN 0.525 nan 8.300 nan 0.000 0.450 294 D N 5.170 124.887 120.400 -1.139 0.000 2.470 294 D HA 0.067 4.707 4.640 0.000 0.000 0.226 294 D C 0.545 176.488 176.300 -0.595 0.000 1.196 294 D CA 0.157 53.757 54.000 -0.668 0.000 0.979 294 D CB -0.194 40.276 40.800 -0.549 0.000 1.059 294 D HN 0.474 nan 8.370 nan 0.000 0.515 295 F N 1.244 121.194 119.950 -0.000 0.000 2.699 295 F HA 0.118 4.645 4.527 0.000 0.000 0.298 295 F C 2.385 178.227 175.800 0.071 0.000 1.154 295 F CA 0.600 58.692 58.000 0.153 0.000 1.457 295 F CB 0.167 39.265 39.000 0.163 0.000 1.106 295 F HN 0.569 nan 8.300 nan 0.000 0.585 296 G N -0.238 108.643 108.800 0.135 0.000 2.179 296 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 296 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 296 G C 0.998 175.958 174.900 0.100 0.000 0.977 296 G CA 0.600 45.753 45.100 0.089 0.000 0.641 296 G HN 0.342 nan 8.290 nan 0.000 0.533 297 D N 0.213 120.691 120.400 0.130 0.000 2.120 297 D HA 0.063 4.703 4.640 0.000 0.000 0.202 297 D C 0.617 176.965 176.300 0.081 0.000 0.972 297 D CA 1.364 55.422 54.000 0.097 0.000 0.837 297 D CB 0.290 41.145 40.800 0.091 0.000 0.989 297 D HN 0.518 nan 8.370 nan 0.000 0.469 298 D N -1.084 119.374 120.400 0.097 0.000 2.732 298 D HA 0.106 4.746 4.640 0.000 0.000 0.229 298 D C -2.023 174.339 176.300 0.103 0.000 1.152 298 D CA -1.835 52.221 54.000 0.094 0.000 0.854 298 D CB 2.937 43.801 40.800 0.107 0.000 1.590 298 D HN -0.225 nan 8.370 nan 0.000 0.468 299 P HA -0.130 nan 4.420 nan 0.000 0.221 299 P C 0.963 178.321 177.300 0.096 0.000 1.145 299 P CA 0.884 64.023 63.100 0.065 0.000 0.795 299 P CB 0.113 31.837 31.700 0.041 0.000 0.775 300 S N -1.919 113.882 115.700 0.169 0.000 2.650 300 S HA 0.002 4.472 4.470 0.000 0.000 0.219 300 S C 1.328 176.137 174.600 0.348 0.000 0.960 300 S CA -0.031 58.329 58.200 0.265 0.000 0.925 300 S CB -0.751 62.709 63.200 0.433 0.000 0.775 300 S HN -0.041 nan 8.310 nan 0.000 0.525 301 D N 2.903 123.456 120.400 0.255 0.000 2.092 301 D HA -0.141 4.500 4.640 0.000 0.000 0.193 301 D C 1.754 178.195 176.300 0.235 0.000 0.994 301 D CA 1.399 55.562 54.000 0.271 0.000 0.828 301 D CB -0.328 40.633 40.800 0.267 0.000 0.963 301 D HN 0.533 nan 8.370 nan 0.000 0.450 302 K N -0.433 120.044 120.400 0.128 0.000 2.103 302 K HA -0.184 4.136 4.320 0.000 0.000 0.207 302 K C 2.092 178.752 176.600 0.100 0.000 1.048 302 K CA 0.827 57.153 56.287 0.066 0.000 0.930 302 K CB -0.238 32.251 32.500 -0.019 0.000 0.716 302 K HN 0.052 nan 8.250 nan 0.000 0.444 303 F N 0.520 120.428 119.950 -0.070 0.000 2.084 303 F HA -0.071 4.456 4.527 0.000 0.000 0.296 303 F C 1.217 176.891 175.800 -0.211 0.000 1.111 303 F CA 1.201 59.081 58.000 -0.200 0.000 1.224 303 F CB -0.501 38.275 39.000 -0.373 0.000 0.991 303 F HN -0.074 nan 8.300 nan 0.000 0.471 304 F N 0.834 120.594 119.950 -0.315 0.000 2.802 304 F HA 0.053 4.580 4.527 0.000 0.000 0.302 304 F C 1.644 177.268 175.800 -0.293 0.000 1.211 304 F CA 1.071 58.805 58.000 -0.444 0.000 1.431 304 F CB -1.104 37.755 39.000 -0.235 0.000 1.114 304 F HN 0.171 nan 8.300 nan 0.000 0.567 305 T N -4.548 109.964 114.554 -0.071 0.000 3.209 305 T HA 0.183 4.533 4.350 0.000 0.000 0.295 305 T C 0.412 175.003 174.700 -0.181 0.000 0.977 305 T CA -0.098 61.972 62.100 -0.050 0.000 0.922 305 T CB -0.589 68.421 68.868 0.238 0.000 1.152 305 T HN 0.050 nan 8.240 nan 0.000 0.527 306 S N 0.600 116.165 115.700 -0.226 0.000 2.586 306 S HA 0.469 4.939 4.470 0.000 0.000 0.274 306 S C 0.172 174.580 174.600 -0.319 0.000 1.281 306 S CA -0.483 57.630 58.200 -0.145 0.000 1.035 306 S CB 0.966 64.144 63.200 -0.036 0.000 0.962 306 S HN 0.429 nan 8.310 nan 0.000 0.512 307 H N 0.143 119.249 119.070 0.061 0.000 2.750 307 H HA 0.347 4.903 4.556 0.000 0.000 0.263 307 H C 0.289 175.514 175.328 -0.173 0.000 0.964 307 H CA -0.221 55.765 56.048 -0.103 0.000 1.205 307 H CB 0.051 29.600 29.762 -0.355 0.000 1.454 307 H HN 0.551 nan 8.280 nan 0.000 0.503 308 N N 1.196 119.927 118.700 0.052 0.000 2.440 308 N HA 0.059 4.799 4.740 0.000 0.000 0.265 308 N C 1.099 176.523 175.510 -0.144 0.000 1.239 308 N CA 1.335 54.314 53.050 -0.118 0.000 0.909 308 N CB 0.345 38.591 38.487 -0.401 0.000 1.066 308 N HN 0.668 nan 8.380 nan 0.000 0.474 309 G N 2.723 111.428 108.800 -0.159 0.000 2.157 309 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 309 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 309 G C 0.146 175.033 174.900 -0.021 0.000 0.979 309 G CA -0.011 45.036 45.100 -0.089 0.000 0.650 309 G HN 0.502 nan 8.290 nan 0.000 0.529 310 M N 0.728 120.323 119.600 -0.008 0.000 2.250 310 M HA 0.371 4.852 4.480 0.000 0.000 0.344 310 M C 0.883 177.347 176.300 0.274 0.000 1.150 310 M CA -0.055 55.308 55.300 0.106 0.000 1.147 310 M CB 0.750 33.431 32.600 0.136 0.000 1.498 310 M HN 0.303 nan 8.290 nan 0.000 0.461 311 Q N 0.488 120.445 119.800 0.261 0.000 2.260 311 Q HA 0.390 4.730 4.340 0.000 0.000 0.238 311 Q C -0.992 175.220 176.000 0.352 0.000 0.948 311 Q CA -0.480 55.524 55.803 0.335 0.000 0.895 311 Q CB 1.268 30.133 28.738 0.211 0.000 1.218 311 Q HN 0.485 nan 8.270 nan 0.000 0.470 312 F N 0.574 120.633 119.950 0.181 0.000 2.418 312 F HA 0.189 4.716 4.527 0.000 0.000 0.341 312 F C -0.347 175.541 175.800 0.146 0.000 1.120 312 F CA 0.371 58.295 58.000 -0.127 0.000 1.232 312 F CB 0.949 39.788 39.000 -0.268 0.000 1.175 312 F HN 0.308 nan 8.300 nan 0.000 0.569 313 S N 1.916 117.426 115.700 -0.316 0.000 2.546 313 S HA 0.588 5.058 4.470 0.000 0.000 0.272 313 S C -0.693 173.854 174.600 -0.088 0.000 1.140 313 S CA -0.870 57.332 58.200 0.003 0.000 0.920 313 S CB 1.782 64.975 63.200 -0.012 0.000 1.083 313 S HN 0.775 nan 8.310 nan 0.000 0.476 314 T N -0.939 113.714 114.554 0.164 0.000 2.888 314 T HA 0.527 4.877 4.350 0.000 0.000 0.288 314 T C 1.228 176.019 174.700 0.152 0.000 1.063 314 T CA -1.093 61.101 62.100 0.157 0.000 1.010 314 T CB 0.857 69.885 68.868 0.267 0.000 1.214 314 T HN 0.848 nan 8.240 nan 0.000 0.533 315 W N 1.677 123.057 121.300 0.134 0.000 2.350 315 W HA -0.095 4.565 4.660 0.000 0.000 0.289 315 W C 0.302 176.870 176.519 0.083 0.000 1.215 315 W CA 1.752 59.155 57.345 0.097 0.000 1.236 315 W CB -0.759 28.755 29.460 0.090 0.000 1.130 315 W HN 0.744 nan 8.180 nan 0.000 0.541 316 D N -0.132 119.818 120.400 -0.750 0.000 2.342 316 D HA 0.040 4.680 4.640 0.000 0.000 0.221 316 D C -0.590 175.483 176.300 -0.379 0.000 1.101 316 D CA -0.130 53.377 54.000 -0.822 0.000 0.837 316 D CB -0.961 38.968 40.800 -1.451 0.000 0.938 316 D HN 0.277 nan 8.370 nan 0.000 0.508 317 N N 0.419 118.992 118.700 -0.212 0.000 2.827 317 N HA 0.031 4.771 4.740 0.000 0.000 0.240 317 N C -1.887 173.554 175.510 -0.115 0.000 1.352 317 N CA -0.372 52.517 53.050 -0.268 0.000 0.760 317 N CB 0.837 38.995 38.487 -0.550 0.000 1.426 317 N HN -0.163 nan 8.380 nan 0.000 0.561 318 D N 1.483 121.829 120.400 -0.090 0.000 2.352 318 D HA 0.202 4.842 4.640 0.000 0.000 0.245 318 D C -0.473 175.806 176.300 -0.034 0.000 1.224 318 D CA 0.199 54.184 54.000 -0.025 0.000 0.879 318 D CB 0.436 41.227 40.800 -0.014 0.000 1.057 318 D HN 0.554 nan 8.370 nan 0.000 0.491 319 N N 2.534 121.239 118.700 0.008 0.000 2.433 319 N HA 0.100 4.840 4.740 0.000 0.000 0.270 319 N C -0.854 174.690 175.510 0.057 0.000 1.354 319 N CA -0.584 52.479 53.050 0.022 0.000 0.889 319 N CB 0.663 39.179 38.487 0.047 0.000 1.285 319 N HN 0.403 nan 8.380 nan 0.000 0.503 320 D N -0.566 119.871 120.400 0.062 0.000 2.511 320 D HA 0.218 4.858 4.640 0.000 0.000 0.276 320 D C 0.555 176.908 176.300 0.089 0.000 1.220 320 D CA -0.428 53.622 54.000 0.084 0.000 1.077 320 D CB 0.810 41.673 40.800 0.106 0.000 1.126 320 D HN -0.290 nan 8.370 nan 0.000 0.583 321 K N -0.741 119.723 120.400 0.107 0.000 2.493 321 K HA 0.231 4.551 4.320 0.000 0.000 0.207 321 K C -0.720 175.976 176.600 0.160 0.000 1.033 321 K CA -0.458 55.907 56.287 0.131 0.000 1.161 321 K CB -0.347 32.244 32.500 0.151 0.000 0.873 321 K HN 0.458 nan 8.250 nan 0.000 0.491 322 F N 2.124 122.037 119.950 -0.062 0.000 2.450 322 F HA 0.090 4.617 4.527 0.000 0.000 0.332 322 F C 1.354 177.108 175.800 -0.077 0.000 1.093 322 F CA -0.747 57.185 58.000 -0.113 0.000 1.003 322 F CB 1.330 40.252 39.000 -0.129 0.000 1.151 322 F HN -0.017 nan 8.300 nan 0.000 0.474 323 E N 2.989 122.986 120.200 -0.338 0.000 2.204 323 E HA 0.032 4.382 4.350 0.000 0.000 0.194 323 E C 0.962 177.163 176.600 -0.665 0.000 0.989 323 E CA 0.556 56.708 56.400 -0.412 0.000 0.824 323 E CB -0.508 29.016 29.700 -0.294 0.000 0.756 323 E HN 0.674 nan 8.360 nan 0.000 0.477 324 G N 0.757 108.653 108.800 -1.506 0.000 2.583 324 G HA2 0.262 4.222 3.960 0.000 0.000 0.280 324 G HA3 0.262 4.222 3.960 0.000 0.000 0.280 324 G C -0.842 173.780 174.900 -0.464 0.000 1.376 324 G CA -0.745 43.738 45.100 -1.028 0.000 1.043 324 G HN 0.181 nan 8.290 nan 0.000 0.538 325 N N -1.104 117.537 118.700 -0.098 0.000 2.511 325 N HA 0.210 4.950 4.740 0.000 0.000 0.249 325 N C 0.936 176.577 175.510 0.218 0.000 0.971 325 N CA -0.827 52.280 53.050 0.094 0.000 0.938 325 N CB 0.989 39.534 38.487 0.096 0.000 1.131 325 N HN 0.304 nan 8.380 nan 0.000 0.505 326 c N 2.366 121.120 118.600 0.257 0.000 2.429 326 c HA -0.087 4.483 4.570 0.000 0.000 0.277 326 c C 2.674 176.844 174.090 0.133 0.000 1.262 326 c CA 1.072 57.494 56.329 0.156 0.000 1.733 326 c CB -1.200 41.357 42.510 0.079 0.000 2.010 326 c HN 0.902 nan 8.230 nan 0.000 0.483 327 A N -0.023 122.882 122.820 0.142 0.000 1.969 327 A HA -0.166 4.154 4.320 0.000 0.000 0.218 327 A C 2.254 179.974 177.584 0.225 0.000 1.169 327 A CA 1.588 53.722 52.037 0.163 0.000 0.635 327 A CB -0.497 18.577 19.000 0.124 0.000 0.810 327 A HN 0.598 nan 8.150 nan 0.000 0.445 328 E N 0.210 120.552 120.200 0.237 0.000 2.028 328 E HA -0.193 4.157 4.350 0.000 0.000 0.191 328 E C 2.141 178.843 176.600 0.169 0.000 0.988 328 E CA 1.473 58.014 56.400 0.235 0.000 0.799 328 E CB -0.282 29.550 29.700 0.221 0.000 0.755 328 E HN 0.761 nan 8.360 nan 0.000 0.447 329 Q N 0.152 120.057 119.800 0.174 0.000 1.993 329 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 329 Q C 1.710 177.831 176.000 0.202 0.000 0.984 329 Q CA 1.572 57.488 55.803 0.189 0.000 0.837 329 Q CB -0.082 28.775 28.738 0.199 0.000 0.902 329 Q HN 0.216 nan 8.270 nan 0.000 0.423 330 D N -0.759 119.755 120.400 0.190 0.000 2.363 330 D HA 0.042 4.682 4.640 0.000 0.000 0.220 330 D C 0.423 176.887 176.300 0.274 0.000 0.994 330 D CA 0.872 55.019 54.000 0.246 0.000 0.890 330 D CB -0.003 40.917 40.800 0.200 0.000 0.906 330 D HN 0.435 nan 8.370 nan 0.000 0.530 331 G N 1.060 109.992 108.800 0.220 0.000 2.351 331 G HA2 -0.189 3.771 3.960 0.000 0.000 0.297 331 G HA3 -0.189 3.771 3.960 0.000 0.000 0.297 331 G C 0.276 175.310 174.900 0.223 0.000 1.054 331 G CA 0.716 45.933 45.100 0.196 0.000 1.123 331 G HN 0.504 nan 8.290 nan 0.000 0.512 332 S N -1.593 114.261 115.700 0.258 0.000 2.800 332 S HA 0.906 5.376 4.470 0.000 0.000 0.293 332 S C -0.098 174.586 174.600 0.139 0.000 1.209 332 S CA -0.129 58.228 58.200 0.263 0.000 0.884 332 S CB 1.673 65.007 63.200 0.223 0.000 1.244 332 S HN 1.825 nan 8.310 nan 0.000 0.540 333 G N 0.074 108.781 108.800 -0.155 0.000 2.626 333 G HA2 0.611 4.571 3.960 0.000 0.000 0.304 333 G HA3 0.611 4.571 3.960 0.000 0.000 0.304 333 G C -1.460 172.877 174.900 -0.938 0.000 1.385 333 G CA -0.591 43.916 45.100 -0.989 0.000 0.957 333 G HN 0.691 nan 8.290 nan 0.000 0.504 334 W N 2.946 123.242 121.300 -1.674 0.000 3.002 334 W HA 0.247 4.907 4.660 0.000 0.000 0.346 334 W C -1.354 174.463 176.519 -1.170 0.000 1.158 334 W CA -1.217 55.336 57.345 -1.321 0.000 1.150 334 W CB 0.934 30.194 29.460 -0.334 0.000 1.446 334 W HN 0.465 nan 8.180 nan 0.000 0.564 335 W N 5.187 125.958 121.300 -0.882 0.000 1.564 335 W HA 0.162 4.822 4.660 0.000 0.000 0.480 335 W C 0.194 176.725 176.519 0.020 0.000 0.699 335 W CA -0.086 57.027 57.345 -0.388 0.000 1.985 335 W CB -0.358 28.860 29.460 -0.404 0.000 1.738 335 W HN -0.120 nan 8.180 nan 0.000 0.218 336 M N 1.591 121.300 119.600 0.182 0.000 2.240 336 M HA -0.032 4.448 4.480 0.000 0.000 0.333 336 M C 0.801 177.178 176.300 0.128 0.000 1.110 336 M CA 0.506 55.941 55.300 0.224 0.000 1.173 336 M CB 0.492 33.171 32.600 0.131 0.000 1.458 336 M HN 0.226 nan 8.290 nan 0.000 0.458 337 N N 1.226 119.956 118.700 0.050 0.000 2.577 337 N HA 0.082 4.822 4.740 0.000 0.000 0.285 337 N C -0.687 174.792 175.510 -0.050 0.000 1.658 337 N CA -0.094 52.941 53.050 -0.026 0.000 0.865 337 N CB 0.348 38.750 38.487 -0.141 0.000 1.419 337 N HN 0.671 nan 8.380 nan 0.000 0.495 338 K N 0.030 120.371 120.400 -0.099 0.000 3.162 338 K HA -0.213 4.107 4.320 0.000 0.000 0.268 338 K C -0.749 175.612 176.600 -0.399 0.000 1.062 338 K CA 0.951 57.044 56.287 -0.323 0.000 0.769 338 K CB -1.780 30.555 32.500 -0.274 0.000 1.274 338 K HN 0.547 nan 8.250 nan 0.000 0.478 339 c N -1.477 116.884 118.600 -0.397 0.000 2.904 339 c HA 0.252 4.822 4.570 0.000 0.000 0.524 339 c C 0.132 174.178 174.090 -0.074 0.000 1.313 339 c CA 0.668 56.818 56.329 -0.298 0.000 2.614 339 c CB 0.059 42.294 42.510 -0.458 0.000 3.335 339 c HN 0.887 nan 8.230 nan 0.000 0.519 340 H N -2.065 116.985 119.070 -0.034 0.000 2.969 340 H HA 0.644 5.200 4.556 0.000 0.000 0.304 340 H C -0.491 174.999 175.328 0.269 0.000 1.400 340 H CA 0.013 56.199 56.048 0.230 0.000 1.182 340 H CB 0.653 30.637 29.762 0.370 0.000 1.865 340 H HN -0.033 nan 8.280 nan 0.000 0.512 341 A N 0.584 123.854 122.820 0.749 0.000 2.548 341 A HA 0.623 4.943 4.320 0.000 0.000 0.236 341 A C 0.665 178.423 177.584 0.291 0.000 1.246 341 A CA 0.392 52.727 52.037 0.497 0.000 0.993 341 A CB 0.149 19.347 19.000 0.330 0.000 1.209 341 A HN 1.176 nan 8.150 nan 0.000 0.570 342 G N -0.793 108.260 108.800 0.422 0.000 2.737 342 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 342 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 342 G C -1.155 173.804 174.900 0.099 0.000 1.482 342 G CA -0.137 45.117 45.100 0.257 0.000 1.017 342 G HN 0.326 nan 8.290 nan 0.000 0.529 343 H N 4.232 123.080 119.070 -0.370 0.000 2.439 343 H HA 0.198 4.754 4.556 0.000 0.000 0.230 343 H C 0.763 175.545 175.328 -0.910 0.000 1.420 343 H CA -0.580 54.812 56.048 -1.093 0.000 1.305 343 H CB 0.573 29.669 29.762 -1.109 0.000 1.667 343 H HN 0.379 nan 8.280 nan 0.000 0.515 344 L N 0.608 121.243 121.223 -0.981 0.000 2.549 344 L HA -0.078 4.262 4.340 0.000 0.000 0.229 344 L C 0.684 177.238 176.870 -0.526 0.000 1.158 344 L CA 0.601 55.140 54.840 -0.502 0.000 0.842 344 L CB -0.180 41.864 42.059 -0.024 0.000 0.952 344 L HN 0.430 nan 8.230 nan 0.000 0.452 345 N N 0.169 118.410 118.700 -0.764 0.000 2.238 345 N HA 0.132 4.872 4.740 0.000 0.000 0.222 345 N C 0.675 175.838 175.510 -0.578 0.000 1.133 345 N CA 0.077 52.888 53.050 -0.398 0.000 0.854 345 N CB 0.703 39.281 38.487 0.151 0.000 1.041 345 N HN 0.146 nan 8.380 nan 0.000 0.510 346 G N -0.400 107.811 108.800 -0.982 0.000 2.580 346 G HA2 0.302 4.262 3.960 0.000 0.000 0.278 346 G HA3 0.302 4.262 3.960 0.000 0.000 0.278 346 G C 0.004 174.695 174.900 -0.347 0.000 1.212 346 G CA -0.382 44.189 45.100 -0.882 0.000 0.939 346 G HN -0.004 nan 8.290 nan 0.000 0.513 347 V N 0.344 120.152 119.914 -0.177 0.000 2.557 347 V HA -0.068 4.052 4.120 0.000 0.000 0.301 347 V C 0.048 176.012 176.094 -0.216 0.000 1.026 347 V CA 0.164 62.356 62.300 -0.179 0.000 1.137 347 V CB 0.056 31.704 31.823 -0.291 0.000 0.917 347 V HN 0.510 nan 8.190 nan 0.000 0.484 348 Y N 6.248 126.397 120.300 -0.251 0.000 2.531 348 Y HA 0.274 4.824 4.550 0.000 0.000 0.347 348 Y C -0.238 175.533 175.900 -0.215 0.000 1.024 348 Y CA -0.090 57.922 58.100 -0.148 0.000 1.306 348 Y CB 0.097 38.513 38.460 -0.074 0.000 1.149 348 Y HN 0.577 nan 8.280 nan 0.000 0.527 349 Y N 4.485 124.586 120.300 -0.332 0.000 2.335 349 Y HA 0.236 4.786 4.550 0.000 0.000 0.339 349 Y C 0.093 175.839 175.900 -0.257 0.000 0.987 349 Y CA -0.784 57.161 58.100 -0.259 0.000 1.140 349 Y CB 1.171 39.372 38.460 -0.432 0.000 1.173 349 Y HN 0.504 nan 8.280 nan 0.000 0.486 350 Q N 1.654 121.453 119.800 -0.002 0.000 2.296 350 Q HA 0.434 4.774 4.340 0.000 0.000 0.262 350 Q C 0.859 176.428 176.000 -0.719 0.000 0.981 350 Q CA 1.266 56.937 55.803 -0.221 0.000 0.905 350 Q CB 0.701 29.450 28.738 0.018 0.000 1.186 350 Q HN 0.948 nan 8.270 nan 0.000 0.399 351 G N 2.083 109.841 108.800 -1.737 0.000 2.259 351 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 351 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 351 G C 0.799 174.817 174.900 -1.471 0.000 1.001 351 G CA 0.284 44.619 45.100 -1.275 0.000 0.627 351 G HN 1.634 nan 8.290 nan 0.000 0.501 352 G N -1.093 106.746 108.800 -1.601 0.000 3.757 352 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 352 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 352 G C 0.589 175.125 174.900 -0.608 0.000 1.411 352 G CA 0.949 45.320 45.100 -1.214 0.000 0.896 352 G HN 1.755 nan 8.290 nan 0.000 0.581 353 T N 2.245 116.615 114.554 -0.307 0.000 2.870 353 T HA 0.564 4.914 4.350 0.000 0.000 0.300 353 T C -0.233 174.474 174.700 0.011 0.000 0.989 353 T CA 1.018 63.100 62.100 -0.031 0.000 1.139 353 T CB 0.631 69.500 68.868 0.002 0.000 0.920 353 T HN 1.118 nan 8.240 nan 0.000 0.537 354 Y N -0.149 120.059 120.300 -0.153 0.000 2.638 354 Y HA 0.717 5.267 4.550 0.000 0.000 0.335 354 Y C -0.445 175.358 175.900 -0.162 0.000 1.155 354 Y CA -1.381 56.596 58.100 -0.205 0.000 1.046 354 Y CB 0.934 39.079 38.460 -0.524 0.000 1.303 354 Y HN 0.635 nan 8.280 nan 0.000 0.460 355 S N 0.298 115.816 115.700 -0.304 0.000 2.715 355 S HA 0.364 4.834 4.470 0.000 0.000 0.307 355 S C 0.193 174.427 174.600 -0.611 0.000 1.119 355 S CA -0.563 57.221 58.200 -0.694 0.000 0.937 355 S CB 1.893 64.815 63.200 -0.463 0.000 1.150 355 S HN 0.974 nan 8.310 nan 0.000 0.521 356 K N -0.408 119.396 120.400 -0.992 0.000 2.439 356 K HA 0.147 4.468 4.320 0.000 0.000 0.197 356 K C 1.645 178.177 176.600 -0.113 0.000 1.041 356 K CA 0.949 57.010 56.287 -0.376 0.000 0.970 356 K CB -0.489 31.811 32.500 -0.333 0.000 0.773 356 K HN 0.571 nan 8.250 nan 0.000 0.479 357 A N 1.881 124.600 122.820 -0.168 0.000 2.066 357 A HA -0.077 4.243 4.320 0.000 0.000 0.218 357 A C 2.092 179.684 177.584 0.012 0.000 1.157 357 A CA 1.312 53.303 52.037 -0.076 0.000 0.670 357 A CB -0.355 18.582 19.000 -0.104 0.000 0.804 357 A HN 0.515 nan 8.150 nan 0.000 0.453 358 S N -0.559 115.185 115.700 0.073 0.000 2.575 358 S HA 0.081 4.551 4.470 0.000 0.000 0.215 358 S C 0.851 175.618 174.600 0.280 0.000 0.966 358 S CA 0.445 58.751 58.200 0.176 0.000 0.911 358 S CB -0.891 62.453 63.200 0.239 0.000 0.780 358 S HN 0.618 nan 8.310 nan 0.000 0.514 359 T N 0.252 114.978 114.554 0.286 0.000 2.909 359 T HA 0.472 4.822 4.350 0.000 0.000 0.286 359 T C -1.469 173.348 174.700 0.195 0.000 1.002 359 T CA -1.688 60.612 62.100 0.334 0.000 1.074 359 T CB 1.375 70.495 68.868 0.420 0.000 0.984 359 T HN -0.021 nan 8.240 nan 0.000 0.495 360 P HA 0.035 nan 4.420 nan 0.000 0.225 360 P C 0.403 177.762 177.300 0.098 0.000 1.156 360 P CA 0.711 63.878 63.100 0.111 0.000 0.787 360 P CB 0.260 32.019 31.700 0.099 0.000 0.802 361 N N -1.461 117.318 118.700 0.132 0.000 2.170 361 N HA 0.148 4.888 4.740 0.000 0.000 0.222 361 N C 1.279 176.750 175.510 -0.065 0.000 1.218 361 N CA 0.728 53.835 53.050 0.094 0.000 0.889 361 N CB 1.071 39.694 38.487 0.227 0.000 1.083 361 N HN 0.184 nan 8.380 nan 0.000 0.520 362 G N 0.500 109.292 108.800 -0.013 0.000 2.284 362 G HA2 -0.306 3.654 3.960 0.000 0.000 0.247 362 G HA3 -0.306 3.654 3.960 0.000 0.000 0.247 362 G C -0.126 174.756 174.900 -0.030 0.000 1.012 362 G CA 0.177 45.211 45.100 -0.110 0.000 0.618 362 G HN 0.374 nan 8.290 nan 0.000 0.521 363 Y N 2.501 122.917 120.300 0.193 0.000 2.374 363 Y HA 0.467 5.017 4.550 0.000 0.000 0.322 363 Y C 0.781 176.773 175.900 0.153 0.000 1.275 363 Y CA -0.538 57.636 58.100 0.124 0.000 1.307 363 Y CB 0.617 39.071 38.460 -0.010 0.000 1.282 363 Y HN 0.240 nan 8.280 nan 0.000 0.509 364 D N 0.997 121.401 120.400 0.006 0.000 2.383 364 D HA -0.023 4.617 4.640 0.000 0.000 0.252 364 D C -0.109 176.312 176.300 0.200 0.000 1.166 364 D CA -0.191 53.706 54.000 -0.173 0.000 0.879 364 D CB 0.852 41.172 40.800 -0.800 0.000 1.164 364 D HN 0.762 nan 8.370 nan 0.000 0.462 365 N N 1.200 120.116 118.700 0.360 0.000 2.143 365 N HA 0.069 4.809 4.740 0.000 0.000 0.222 365 N C 0.787 176.484 175.510 0.311 0.000 1.264 365 N CA -0.455 52.835 53.050 0.401 0.000 0.897 365 N CB 0.160 38.865 38.487 0.364 0.000 1.092 365 N HN 0.419 nan 8.380 nan 0.000 0.516 366 G N 0.981 109.889 108.800 0.179 0.000 2.683 366 G HA2 0.374 4.334 3.960 0.000 0.000 0.260 366 G HA3 0.374 4.334 3.960 0.000 0.000 0.260 366 G C 0.039 174.907 174.900 -0.053 0.000 1.238 366 G CA -0.639 44.454 45.100 -0.012 0.000 0.934 366 G HN 0.232 nan 8.290 nan 0.000 0.534 367 I N 1.526 122.024 120.570 -0.120 0.000 2.270 367 I HA 0.165 4.335 4.170 0.000 0.000 0.300 367 I C 0.624 176.745 176.117 0.008 0.000 1.186 367 I CA 0.178 61.377 61.300 -0.169 0.000 1.431 367 I CB -0.736 37.145 38.000 -0.197 0.000 1.485 367 I HN 0.294 nan 8.210 nan 0.000 0.650 368 I N 2.234 122.847 120.570 0.071 0.000 2.793 368 I HA 0.512 4.682 4.170 0.000 0.000 0.313 368 I C -0.938 175.386 176.117 0.346 0.000 0.998 368 I CA -0.569 60.857 61.300 0.209 0.000 1.140 368 I CB 2.639 40.746 38.000 0.178 0.000 1.327 368 I HN 0.573 nan 8.210 nan 0.000 0.491 369 W N 4.928 126.309 121.300 0.134 0.000 2.258 369 W HA 0.422 5.082 4.660 0.000 0.000 0.287 369 W C 0.364 176.941 176.519 0.097 0.000 1.024 369 W CA -0.354 57.076 57.345 0.142 0.000 1.377 369 W CB 1.834 31.397 29.460 0.171 0.000 1.351 369 W HN 0.924 nan 8.180 nan 0.000 0.334 370 A N 1.566 124.324 122.820 -0.104 0.000 2.009 370 A HA -0.315 4.005 4.320 0.000 0.000 0.222 370 A C 1.928 179.208 177.584 -0.506 0.000 1.175 370 A CA 2.954 54.749 52.037 -0.403 0.000 0.651 370 A CB -0.775 17.838 19.000 -0.645 0.000 0.815 370 A HN 0.579 nan 8.150 nan 0.000 0.459 371 T N -6.527 107.872 114.554 -0.258 0.000 3.148 371 T HA -0.004 4.346 4.350 0.000 0.000 0.253 371 T C 1.087 175.942 174.700 0.260 0.000 1.134 371 T CA 1.080 63.180 62.100 0.000 0.000 1.051 371 T CB -0.152 68.726 68.868 0.017 0.000 0.959 371 T HN 0.657 nan 8.240 nan 0.000 0.525 372 W N 1.197 122.561 121.300 0.105 0.000 3.471 372 W HA 0.469 5.129 4.660 0.000 0.000 0.230 372 W C -0.450 176.085 176.519 0.026 0.000 1.105 372 W CA -0.142 57.282 57.345 0.132 0.000 1.631 372 W CB 0.924 30.531 29.460 0.246 0.000 0.848 372 W HN -0.190 nan 8.180 nan 0.000 0.766 373 K N 0.482 120.886 120.400 0.006 0.000 2.477 373 K HA 0.251 4.571 4.320 0.000 0.000 0.255 373 K C -0.331 176.214 176.600 -0.093 0.000 0.952 373 K CA -0.660 55.497 56.287 -0.218 0.000 0.826 373 K CB 1.297 33.624 32.500 -0.289 0.000 1.331 373 K HN -0.231 nan 8.250 nan 0.000 0.437 374 T N 0.501 114.990 114.554 -0.107 0.000 2.854 374 T HA -0.070 4.280 4.350 0.000 0.000 0.336 374 T C 1.480 176.179 174.700 -0.002 0.000 1.095 374 T CA 0.513 62.586 62.100 -0.046 0.000 1.118 374 T CB 0.417 69.305 68.868 0.033 0.000 1.025 374 T HN 0.654 nan 8.240 nan 0.000 0.549 375 R N 1.552 121.994 120.500 -0.098 0.000 2.189 375 R HA -0.012 4.328 4.340 0.000 0.000 0.223 375 R C 1.090 177.181 176.300 -0.348 0.000 1.092 375 R CA 1.182 57.155 56.100 -0.211 0.000 0.989 375 R CB -0.286 29.788 30.300 -0.376 0.000 0.876 375 R HN 0.703 nan 8.270 nan 0.000 0.457 376 W N 0.574 121.812 121.300 -0.104 0.000 3.221 376 W HA 0.228 4.888 4.660 0.000 0.000 0.436 376 W C -0.632 175.789 176.519 -0.163 0.000 0.913 376 W CA -0.823 56.224 57.345 -0.497 0.000 2.004 376 W CB 0.044 29.194 29.460 -0.517 0.000 1.007 376 W HN 0.027 nan 8.180 nan 0.000 0.838 377 Y N 0.855 121.252 120.300 0.161 0.000 2.333 377 Y HA 0.394 4.944 4.550 0.000 0.000 0.324 377 Y C -0.195 175.848 175.900 0.239 0.000 1.033 377 Y CA -1.212 57.001 58.100 0.188 0.000 1.224 377 Y CB 0.990 39.491 38.460 0.067 0.000 1.120 377 Y HN -0.245 nan 8.280 nan 0.000 0.457 378 S N 6.712 122.371 115.700 -0.067 0.000 2.537 378 S HA 0.482 4.952 4.470 0.000 0.000 0.275 378 S C 0.020 174.571 174.600 -0.082 0.000 1.272 378 S CA -0.798 57.358 58.200 -0.073 0.000 1.050 378 S CB 0.182 63.289 63.200 -0.155 0.000 0.961 378 S HN 0.646 nan 8.310 nan 0.000 0.496 379 M N 4.070 123.684 119.600 0.024 0.000 2.232 379 M HA 0.201 4.681 4.480 0.000 0.000 0.321 379 M C 1.379 177.574 176.300 -0.175 0.000 1.101 379 M CA 0.386 55.717 55.300 0.052 0.000 1.181 379 M CB 0.208 32.846 32.600 0.062 0.000 1.432 379 M HN 0.799 nan 8.290 nan 0.000 0.457 380 K N 1.009 121.147 120.400 -0.437 0.000 2.168 380 K HA 0.091 4.411 4.320 0.000 0.000 0.201 380 K C -0.102 176.285 176.600 -0.357 0.000 1.049 380 K CA 0.973 56.711 56.287 -0.915 0.000 0.974 380 K CB 0.627 32.194 32.500 -1.554 0.000 0.792 380 K HN 0.494 nan 8.250 nan 0.000 0.463 381 K N 0.476 120.730 120.400 -0.242 0.000 2.422 381 K HA 0.302 4.622 4.320 0.000 0.000 0.251 381 K C -1.424 175.083 176.600 -0.155 0.000 0.933 381 K CA -0.603 55.590 56.287 -0.157 0.000 0.798 381 K CB 2.414 34.812 32.500 -0.171 0.000 1.238 381 K HN -0.162 nan 8.250 nan 0.000 0.428 382 T N 1.244 115.699 114.554 -0.164 0.000 2.971 382 T HA 0.400 4.750 4.350 0.000 0.000 0.304 382 T C -1.213 173.344 174.700 -0.239 0.000 1.038 382 T CA -0.526 61.455 62.100 -0.199 0.000 1.007 382 T CB 1.776 70.541 68.868 -0.172 0.000 1.055 382 T HN 0.476 nan 8.240 nan 0.000 0.451 383 T N 3.908 118.289 114.554 -0.288 0.000 2.921 383 T HA 0.587 4.937 4.350 0.000 0.000 0.297 383 T C -0.737 173.720 174.700 -0.405 0.000 1.013 383 T CA -0.654 61.242 62.100 -0.340 0.000 0.990 383 T CB 1.114 69.778 68.868 -0.340 0.000 1.023 383 T HN 0.440 nan 8.240 nan 0.000 0.447 384 M N 4.073 123.366 119.600 -0.511 0.000 2.142 384 M HA 0.488 4.968 4.480 0.000 0.000 0.299 384 M C -0.664 175.075 176.300 -0.935 0.000 0.960 384 M CA -0.769 54.076 55.300 -0.758 0.000 0.920 384 M CB 1.853 33.895 32.600 -0.931 0.000 1.541 384 M HN 0.564 nan 8.290 nan 0.000 0.429 385 K N 3.823 123.863 120.400 -0.601 0.000 2.532 385 K HA 0.856 5.176 4.320 0.000 0.000 0.265 385 K C -1.246 175.453 176.600 0.165 0.000 0.948 385 K CA -0.977 55.182 56.287 -0.213 0.000 0.842 385 K CB 2.451 34.836 32.500 -0.192 0.000 1.392 385 K HN 0.765 nan 8.250 nan 0.000 0.436 386 I N -0.932 119.908 120.570 0.450 0.000 3.067 386 I HA 0.770 4.940 4.170 0.000 0.000 0.312 386 I C -0.908 175.506 176.117 0.496 0.000 1.073 386 I CA -1.352 60.260 61.300 0.520 0.000 1.016 386 I CB 1.956 40.210 38.000 0.423 0.000 1.227 386 I HN 0.839 nan 8.210 nan 0.000 0.456 387 I N 2.100 122.827 120.570 0.263 0.000 2.828 387 I HA 0.436 4.606 4.170 0.000 0.000 0.295 387 I C -2.821 173.243 176.117 -0.090 0.000 1.459 387 I CA -1.908 59.314 61.300 -0.129 0.000 1.015 387 I CB 3.035 40.419 38.000 -1.027 0.000 1.345 387 I HN 0.412 nan 8.210 nan 0.000 0.449 388 P HA 0.052 nan 4.420 nan 0.000 0.264 388 P C 0.258 177.479 177.300 -0.131 0.000 1.183 388 P CA 0.421 63.255 63.100 -0.444 0.000 0.763 388 P CB 0.276 31.725 31.700 -0.418 0.000 0.807 389 F N 4.032 123.853 119.950 -0.215 0.000 2.091 389 F HA -0.338 4.189 4.527 0.000 0.000 0.299 389 F C 1.869 177.597 175.800 -0.119 0.000 1.103 389 F CA 1.621 59.551 58.000 -0.117 0.000 1.228 389 F CB -0.147 38.822 39.000 -0.051 0.000 0.984 389 F HN 0.387 nan 8.300 nan 0.000 0.477 390 N N 0.546 119.176 118.700 -0.118 0.000 2.586 390 N HA -0.261 4.479 4.740 0.000 0.000 0.191 390 N C 1.336 176.729 175.510 -0.195 0.000 1.085 390 N CA 0.991 53.908 53.050 -0.221 0.000 0.921 390 N CB -0.557 37.838 38.487 -0.154 0.000 0.954 390 N HN 0.121 nan 8.380 nan 0.000 0.448 391 R N 0.057 120.455 120.500 -0.171 0.000 2.275 391 R HA 0.280 4.620 4.340 0.000 0.000 0.199 391 R C -0.174 176.031 176.300 -0.159 0.000 0.989 391 R CA 0.344 56.332 56.100 -0.186 0.000 1.016 391 R CB 0.079 30.221 30.300 -0.262 0.000 0.918 391 R HN 0.322 nan 8.270 nan 0.000 0.473 392 L N 1.946 123.089 121.223 -0.134 0.000 2.371 392 L HA 0.336 4.676 4.340 0.000 0.000 0.262 392 L C -0.442 176.331 176.870 -0.162 0.000 1.054 392 L CA -0.508 54.284 54.840 -0.080 0.000 0.924 392 L CB 0.602 42.702 42.059 0.068 0.000 1.295 392 L HN 0.184 nan 8.230 nan 0.000 0.441 393 T N 0.000 114.475 114.554 -0.131 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 -0.136 0.000 1.349 393 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658