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 2oyh_1_F DATA FIRST_RESID 110 DATA SEQUENCE LQEIYNSNNQ KIVNLKEKVA QLEAQCQEPC KDTVQIHDIT GKDcQDIANK DATA SEQUENCE GAKQSGLYFI KPLKANQQFL VYcEIDGSGN GWTVFQKRLD GSVDFKKNWI DATA SEQUENCE QYKEGFGHLS PTGTTEFWLG NEKIHLISTQ SAIPYALRVE LEDWNGRTST DATA SEQUENCE ADYAMFKVGP EADKYRLTYA YFAGGDAGDA FDGFDFGDAP SAKFFTSHNG DATA SEQUENCE MQFSTWDNDN DKFEGNcAEQ DGSGWWMNKc HAGHLNGVYY QGGTYSKAST DATA SEQUENCE PNGYDNGIIW ATWKTRWYSM KKTTMKIIPF NRLTI 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 110 L HA 0.000 nan 4.340 nan 0.000 0.249 110 L C 0.000 176.891 176.870 0.036 0.000 1.165 110 L CA 0.000 54.855 54.840 0.024 0.000 0.813 110 L CB 0.000 42.065 42.059 0.010 0.000 0.961 111 Q N -0.304 119.529 119.800 0.055 0.000 2.010 111 Q HA 0.045 4.385 4.340 0.000 0.000 0.215 111 Q C 0.859 176.935 176.000 0.127 0.000 0.697 111 Q CA 0.219 56.078 55.803 0.093 0.000 0.855 111 Q CB 0.602 29.366 28.738 0.043 0.000 1.235 111 Q HN 0.246 nan 8.270 nan 0.000 0.442 112 E N 1.126 121.371 120.200 0.075 0.000 2.333 112 E HA -0.124 4.226 4.350 0.000 0.000 0.198 112 E C 1.724 178.356 176.600 0.054 0.000 1.007 112 E CA 1.613 58.049 56.400 0.060 0.000 0.845 112 E CB -0.060 29.661 29.700 0.036 0.000 0.766 112 E HN 0.705 nan 8.360 nan 0.000 0.507 113 I N -2.667 117.943 120.570 0.067 0.000 3.035 113 I HA -0.001 4.169 4.170 0.000 0.000 0.271 113 I C 2.115 178.261 176.117 0.049 0.000 1.190 113 I CA 0.267 61.594 61.300 0.045 0.000 1.472 113 I CB -0.284 37.742 38.000 0.043 0.000 1.116 113 I HN -0.046 nan 8.210 nan 0.000 0.443 114 Y N 3.074 123.374 120.300 0.000 0.000 2.315 114 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 114 Y C 1.755 177.656 175.900 0.000 0.000 1.154 114 Y CA 1.948 60.048 58.100 0.000 0.000 1.229 114 Y CB -0.805 37.655 38.460 0.000 0.000 0.980 114 Y HN 0.290 nan 8.280 nan 0.000 0.540 115 N N -1.099 117.523 118.700 -0.129 0.000 2.463 115 N HA -0.084 4.656 4.740 0.000 0.000 0.181 115 N C 1.721 177.142 175.510 -0.149 0.000 1.078 115 N CA 0.575 53.516 53.050 -0.182 0.000 0.902 115 N CB -0.003 38.473 38.487 -0.019 0.000 0.970 115 N HN 0.228 nan 8.380 nan 0.000 0.451 116 S N 0.845 116.479 115.700 -0.109 0.000 2.421 116 S HA 0.077 4.547 4.470 0.000 0.000 0.224 116 S C 1.536 176.077 174.600 -0.098 0.000 1.035 116 S CA 0.591 58.745 58.200 -0.076 0.000 0.953 116 S CB -0.044 63.134 63.200 -0.036 0.000 0.810 116 S HN 0.280 nan 8.310 nan 0.000 0.497 117 N N 1.320 119.943 118.700 -0.127 0.000 2.025 117 N HA -0.127 4.613 4.740 0.000 0.000 0.194 117 N C 1.482 176.901 175.510 -0.151 0.000 1.044 117 N CA 1.578 54.556 53.050 -0.120 0.000 0.851 117 N CB -0.316 38.101 38.487 -0.116 0.000 1.036 117 N HN 0.337 nan 8.380 nan 0.000 0.422 118 N N 0.742 119.287 118.700 -0.258 0.000 2.137 118 N HA -0.209 4.531 4.740 0.000 0.000 0.190 118 N C 1.669 177.101 175.510 -0.130 0.000 1.017 118 N CA 1.015 53.932 53.050 -0.222 0.000 0.859 118 N CB -0.169 38.125 38.487 -0.322 0.000 1.002 118 N HN 0.227 nan 8.380 nan 0.000 0.428 119 Q N 0.796 120.527 119.800 -0.116 0.000 2.172 119 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 119 Q C 1.426 177.393 176.000 -0.055 0.000 0.964 119 Q CA 1.507 57.266 55.803 -0.073 0.000 0.855 119 Q CB 0.117 28.819 28.738 -0.061 0.000 0.918 119 Q HN 0.278 nan 8.270 nan 0.000 0.444 120 K N -0.370 119.996 120.400 -0.057 0.000 2.076 120 K HA 0.029 4.349 4.320 0.000 0.000 0.204 120 K C 2.046 178.624 176.600 -0.038 0.000 1.051 120 K CA 1.145 57.408 56.287 -0.040 0.000 0.949 120 K CB -0.091 32.388 32.500 -0.036 0.000 0.726 120 K HN 0.230 nan 8.250 nan 0.000 0.443 121 I N 1.015 121.557 120.570 -0.048 0.000 2.335 121 I HA -0.290 3.880 4.170 0.000 0.000 0.251 121 I C 2.139 178.236 176.117 -0.033 0.000 1.129 121 I CA 1.090 62.367 61.300 -0.039 0.000 1.402 121 I CB -0.231 37.740 38.000 -0.048 0.000 1.069 121 I HN -0.039 nan 8.210 nan 0.000 0.424 122 V N 0.906 120.796 119.914 -0.039 0.000 2.379 122 V HA -0.218 3.902 4.120 0.000 0.000 0.245 122 V C 2.095 178.175 176.094 -0.023 0.000 1.044 122 V CA 1.750 64.032 62.300 -0.030 0.000 1.036 122 V CB -0.681 31.122 31.823 -0.034 0.000 0.664 122 V HN 0.457 nan 8.190 nan 0.000 0.453 123 N N 0.035 118.721 118.700 -0.024 0.000 2.270 123 N HA -0.094 4.646 4.740 0.000 0.000 0.181 123 N C 1.714 177.214 175.510 -0.016 0.000 1.016 123 N CA 1.036 54.074 53.050 -0.019 0.000 0.870 123 N CB -0.229 38.247 38.487 -0.019 0.000 0.979 123 N HN 0.341 nan 8.380 nan 0.000 0.431 124 L N 2.169 123.381 121.223 -0.017 0.000 2.017 124 L HA -0.089 4.251 4.340 0.000 0.000 0.208 124 L C 1.913 178.776 176.870 -0.011 0.000 1.073 124 L CA 1.756 56.588 54.840 -0.014 0.000 0.745 124 L CB -0.537 41.513 42.059 -0.014 0.000 0.894 124 L HN -0.055 nan 8.230 nan 0.000 0.432 125 K N -0.377 120.016 120.400 -0.013 0.000 2.152 125 K HA -0.207 4.113 4.320 0.000 0.000 0.206 125 K C 1.910 178.505 176.600 -0.009 0.000 1.048 125 K CA 1.872 58.153 56.287 -0.010 0.000 0.933 125 K CB -0.175 32.319 32.500 -0.011 0.000 0.721 125 K HN 0.547 nan 8.250 nan 0.000 0.447 126 E N 0.616 120.810 120.200 -0.010 0.000 2.152 126 E HA -0.179 4.171 4.350 0.000 0.000 0.192 126 E C 1.925 178.521 176.600 -0.007 0.000 0.983 126 E CA 0.811 57.206 56.400 -0.009 0.000 0.818 126 E CB 0.066 29.761 29.700 -0.009 0.000 0.758 126 E HN 0.089 nan 8.360 nan 0.000 0.467 127 K N 1.059 121.454 120.400 -0.008 0.000 2.057 127 K HA -0.130 4.190 4.320 0.000 0.000 0.207 127 K C 1.937 178.534 176.600 -0.006 0.000 1.049 127 K CA 0.952 57.235 56.287 -0.007 0.000 0.931 127 K CB -0.297 32.199 32.500 -0.007 0.000 0.714 127 K HN -0.070 nan 8.250 nan 0.000 0.440 128 V N 1.002 120.913 119.914 -0.006 0.000 2.287 128 V HA -0.265 3.855 4.120 0.000 0.000 0.248 128 V C 2.350 178.442 176.094 -0.004 0.000 1.053 128 V CA 2.069 64.366 62.300 -0.005 0.000 1.027 128 V CB -1.023 30.797 31.823 -0.004 0.000 0.646 128 V HN 0.497 nan 8.190 nan 0.000 0.447 129 A N -0.765 122.053 122.820 -0.004 0.000 1.978 129 A HA -0.298 4.022 4.320 0.000 0.000 0.220 129 A C 2.177 179.759 177.584 -0.004 0.000 1.170 129 A CA 2.018 54.053 52.037 -0.004 0.000 0.636 129 A CB -0.453 18.544 19.000 -0.004 0.000 0.810 129 A HN 0.680 nan 8.150 nan 0.000 0.448 130 Q N -1.226 118.572 119.800 -0.004 0.000 2.123 130 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 130 Q C 2.074 178.072 176.000 -0.003 0.000 0.966 130 Q CA 1.233 57.034 55.803 -0.004 0.000 0.845 130 Q CB -0.317 28.419 28.738 -0.004 0.000 0.907 130 Q HN 0.589 nan 8.270 nan 0.000 0.439 131 L N 1.413 122.634 121.223 -0.003 0.000 2.017 131 L HA -0.208 4.132 4.340 0.000 0.000 0.208 131 L C 2.179 179.048 176.870 -0.003 0.000 1.073 131 L CA 1.899 56.738 54.840 -0.003 0.000 0.745 131 L CB -0.485 41.572 42.059 -0.003 0.000 0.894 131 L HN 0.209 nan 8.230 nan 0.000 0.432 132 E N -0.540 119.659 120.200 -0.003 0.000 2.114 132 E HA -0.314 4.037 4.350 0.000 0.000 0.199 132 E C 2.005 178.604 176.600 -0.002 0.000 1.008 132 E CA 1.444 57.843 56.400 -0.002 0.000 0.810 132 E CB -0.233 29.465 29.700 -0.002 0.000 0.739 132 E HN 0.659 nan 8.360 nan 0.000 0.456 133 A N 0.278 123.096 122.820 -0.002 0.000 2.067 133 A HA -0.143 4.177 4.320 0.000 0.000 0.219 133 A C 1.844 179.426 177.584 -0.002 0.000 1.158 133 A CA 0.973 53.008 52.037 -0.002 0.000 0.661 133 A CB -0.075 18.924 19.000 -0.003 0.000 0.801 133 A HN 0.203 nan 8.150 nan 0.000 0.452 134 Q N -1.502 118.296 119.800 -0.003 0.000 2.392 134 Q HA 0.104 4.444 4.340 0.000 0.000 0.203 134 Q C 0.726 176.724 176.000 -0.003 0.000 0.917 134 Q CA 0.460 56.261 55.803 -0.003 0.000 0.939 134 Q CB -0.296 28.440 28.738 -0.003 0.000 1.063 134 Q HN 0.640 nan 8.270 nan 0.000 0.516 135 C N 1.282 120.581 119.300 -0.002 0.000 2.638 135 C HA 0.308 4.768 4.460 0.000 0.000 0.282 135 C C 1.512 176.501 174.990 -0.002 0.000 1.473 135 C CA -0.514 58.503 59.018 -0.002 0.000 1.781 135 C CB -0.109 27.630 27.740 -0.002 0.000 2.780 135 C HN 0.309 nan 8.230 nan 0.000 0.531 136 Q N 0.524 120.323 119.800 -0.002 0.000 2.324 136 Q HA 0.154 4.494 4.340 0.000 0.000 0.207 136 Q C 0.851 176.850 176.000 -0.002 0.000 0.928 136 Q CA 0.729 56.531 55.803 -0.002 0.000 0.890 136 Q CB 0.106 28.842 28.738 -0.002 0.000 1.001 136 Q HN 0.613 nan 8.270 nan 0.000 0.517 137 E N 2.224 122.423 120.200 -0.003 0.000 2.404 137 E HA 0.186 4.537 4.350 0.000 0.000 0.261 137 E C -1.878 174.720 176.600 -0.003 0.000 1.074 137 E CA -1.226 55.172 56.400 -0.003 0.000 0.917 137 E CB 0.036 29.733 29.700 -0.004 0.000 0.965 137 E HN 0.099 nan 8.360 nan 0.000 0.433 138 P HA 0.204 nan 4.420 nan 0.000 0.278 138 P C -0.584 176.713 177.300 -0.005 0.000 1.258 138 P CA -0.578 62.519 63.100 -0.004 0.000 0.811 138 P CB 0.555 32.253 31.700 -0.004 0.000 1.063 139 C N 1.024 120.321 119.300 -0.005 0.000 2.657 139 C HA 0.090 4.550 4.460 0.000 0.000 0.420 139 C C 1.071 176.056 174.990 -0.009 0.000 1.323 139 C CA -0.194 58.820 59.018 -0.006 0.000 1.894 139 C CB -1.108 26.628 27.740 -0.006 0.000 2.681 139 C HN 0.474 nan 8.230 nan 0.000 0.613 140 K N 2.181 122.575 120.400 -0.010 0.000 2.322 140 K HA 0.076 4.396 4.320 0.000 0.000 0.283 140 K C -0.171 176.419 176.600 -0.016 0.000 1.042 140 K CA -0.055 56.224 56.287 -0.013 0.000 0.958 140 K CB 0.374 32.866 32.500 -0.013 0.000 0.984 140 K HN 0.679 nan 8.250 nan 0.000 0.473 141 D N 2.478 122.865 120.400 -0.021 0.000 2.249 141 D HA 0.009 4.649 4.640 0.000 0.000 0.246 141 D C 1.037 177.317 176.300 -0.032 0.000 1.114 141 D CA -0.163 53.822 54.000 -0.025 0.000 0.854 141 D CB 1.639 42.423 40.800 -0.027 0.000 1.132 141 D HN 0.672 nan 8.370 nan 0.000 0.461 142 T N -0.028 114.509 114.554 -0.030 0.000 2.915 142 T HA -0.069 4.281 4.350 0.000 0.000 0.269 142 T C 1.198 175.870 174.700 -0.048 0.000 1.071 142 T CA 0.578 62.658 62.100 -0.032 0.000 1.132 142 T CB -0.345 68.509 68.868 -0.024 0.000 0.878 142 T HN 0.229 nan 8.240 nan 0.000 0.479 143 V N 0.313 120.195 119.914 -0.053 0.000 2.406 143 V HA 0.614 4.734 4.120 0.000 0.000 0.272 143 V C -0.760 175.268 176.094 -0.111 0.000 1.043 143 V CA -0.945 61.309 62.300 -0.076 0.000 0.915 143 V CB 1.047 32.835 31.823 -0.059 0.000 0.988 143 V HN 0.247 nan 8.190 nan 0.000 0.466 144 Q N 4.579 124.274 119.800 -0.175 0.000 2.413 144 Q HA 0.640 4.980 4.340 0.000 0.000 0.276 144 Q C -0.889 174.884 176.000 -0.379 0.000 1.099 144 Q CA -0.627 55.037 55.803 -0.232 0.000 0.814 144 Q CB 3.116 31.717 28.738 -0.227 0.000 1.379 144 Q HN 0.887 nan 8.270 nan 0.000 0.436 145 I N 1.604 121.962 120.570 -0.354 0.000 2.354 145 I HA 0.250 4.420 4.170 0.000 0.000 0.292 145 I C -0.012 175.830 176.117 -0.459 0.000 0.989 145 I CA -0.650 60.380 61.300 -0.451 0.000 1.188 145 I CB 0.921 38.712 38.000 -0.350 0.000 1.342 145 I HN 0.461 nan 8.210 nan 0.000 0.457 146 H N 3.633 122.427 119.070 -0.460 0.000 2.757 146 H HA 0.019 4.575 4.556 0.000 0.000 0.370 146 H C 0.060 175.299 175.328 -0.148 0.000 1.172 146 H CA 0.183 56.005 56.048 -0.378 0.000 1.426 146 H CB 0.894 30.217 29.762 -0.731 0.000 1.438 146 H HN 0.564 nan 8.280 nan 0.000 0.612 147 D N 0.793 121.255 120.400 0.102 0.000 2.249 147 D HA 0.030 4.670 4.640 0.000 0.000 0.205 147 D C 0.129 176.523 176.300 0.156 0.000 0.962 147 D CA 0.400 54.468 54.000 0.115 0.000 0.860 147 D CB 0.191 41.038 40.800 0.079 0.000 0.955 147 D HN 0.377 nan 8.370 nan 0.000 0.505 148 I N 0.741 121.433 120.570 0.205 0.000 2.710 148 I HA 0.042 4.212 4.170 0.000 0.000 0.286 148 I C 0.712 176.966 176.117 0.229 0.000 1.181 148 I CA 0.458 61.871 61.300 0.189 0.000 1.430 148 I CB 0.758 38.865 38.000 0.179 0.000 1.367 148 I HN -0.094 nan 8.210 nan 0.000 0.577 149 T N 3.422 118.049 114.554 0.122 0.000 2.865 149 T HA 0.853 5.203 4.350 0.000 0.000 0.294 149 T C -0.421 174.292 174.700 0.020 0.000 1.119 149 T CA -0.092 62.068 62.100 0.099 0.000 1.007 149 T CB 1.899 70.831 68.868 0.106 0.000 1.225 149 T HN 0.921 nan 8.240 nan 0.000 0.515 150 G N 0.939 109.734 108.800 -0.009 0.000 2.427 150 G HA2 0.321 4.281 3.960 0.000 0.000 0.306 150 G HA3 0.321 4.281 3.960 0.000 0.000 0.306 150 G C -0.200 174.675 174.900 -0.042 0.000 1.280 150 G CA -0.468 44.613 45.100 -0.031 0.000 0.837 150 G HN 0.672 nan 8.290 nan 0.000 0.482 151 K N -0.289 120.095 120.400 -0.027 0.000 2.155 151 K HA 0.163 4.483 4.320 0.000 0.000 0.203 151 K C 0.172 176.776 176.600 0.006 0.000 1.052 151 K CA 1.752 58.035 56.287 -0.006 0.000 0.948 151 K CB -0.001 32.512 32.500 0.021 0.000 0.728 151 K HN 0.650 nan 8.250 nan 0.000 0.448 152 D N -3.322 117.077 120.400 -0.001 0.000 2.713 152 D HA 0.062 4.702 4.640 0.000 0.000 0.306 152 D C 0.194 176.467 176.300 -0.046 0.000 1.299 152 D CA -0.765 53.249 54.000 0.023 0.000 0.823 152 D CB 0.203 41.100 40.800 0.162 0.000 1.353 152 D HN -0.210 nan 8.370 nan 0.000 0.447 153 c N -0.780 117.793 118.600 -0.045 0.000 2.419 153 c HA -0.044 4.526 4.570 0.000 0.000 0.283 153 c C 2.271 176.263 174.090 -0.165 0.000 1.373 153 c CA 1.115 57.356 56.329 -0.147 0.000 1.781 153 c CB -1.048 41.400 42.510 -0.104 0.000 1.886 153 c HN 0.627 nan 8.230 nan 0.000 0.520 154 Q N 1.670 121.402 119.800 -0.114 0.000 2.083 154 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 154 Q C 1.694 177.611 176.000 -0.139 0.000 0.969 154 Q CA 2.010 57.721 55.803 -0.154 0.000 0.838 154 Q CB -0.540 28.096 28.738 -0.170 0.000 0.900 154 Q HN 0.624 nan 8.270 nan 0.000 0.436 155 D N -0.550 119.786 120.400 -0.106 0.000 2.144 155 D HA -0.131 4.509 4.640 0.000 0.000 0.199 155 D C 1.703 177.937 176.300 -0.111 0.000 0.984 155 D CA 1.208 55.153 54.000 -0.091 0.000 0.834 155 D CB -0.120 40.645 40.800 -0.059 0.000 0.955 155 D HN 0.412 nan 8.370 nan 0.000 0.465 156 I N 0.185 120.662 120.570 -0.154 0.000 2.252 156 I HA -0.206 3.964 4.170 0.000 0.000 0.245 156 I C 2.433 178.425 176.117 -0.208 0.000 1.102 156 I CA 0.949 62.126 61.300 -0.205 0.000 1.385 156 I CB -0.311 37.464 38.000 -0.375 0.000 1.064 156 I HN 0.043 nan 8.210 nan 0.000 0.414 157 A N 1.041 123.731 122.820 -0.217 0.000 1.902 157 A HA -0.218 4.103 4.320 0.000 0.000 0.217 157 A C 2.009 179.515 177.584 -0.129 0.000 1.181 157 A CA 1.857 53.787 52.037 -0.179 0.000 0.623 157 A CB -0.666 18.230 19.000 -0.173 0.000 0.818 157 A HN 0.401 nan 8.150 nan 0.000 0.443 158 N N 0.251 118.879 118.700 -0.120 0.000 2.149 158 N HA -0.125 4.615 4.740 0.000 0.000 0.188 158 N C 1.322 176.786 175.510 -0.076 0.000 1.019 158 N CA 1.371 54.364 53.050 -0.094 0.000 0.857 158 N CB -0.332 38.101 38.487 -0.090 0.000 0.997 158 N HN 0.572 nan 8.380 nan 0.000 0.426 159 K N -0.406 119.949 120.400 -0.076 0.000 2.555 159 K HA 0.084 4.404 4.320 0.000 0.000 0.193 159 K C 0.885 177.457 176.600 -0.048 0.000 1.032 159 K CA 0.574 56.828 56.287 -0.054 0.000 1.004 159 K CB 0.236 32.709 32.500 -0.045 0.000 0.804 159 K HN 0.312 nan 8.250 nan 0.000 0.496 160 G N 0.525 109.289 108.800 -0.061 0.000 2.255 160 G HA2 -0.220 3.740 3.960 0.000 0.000 0.196 160 G HA3 -0.220 3.740 3.960 0.000 0.000 0.196 160 G C 0.222 175.088 174.900 -0.056 0.000 0.998 160 G CA -0.233 44.837 45.100 -0.051 0.000 0.656 160 G HN 0.414 nan 8.290 nan 0.000 0.490 161 A N -0.026 122.749 122.820 -0.075 0.000 2.565 161 A HA 0.602 4.922 4.320 0.000 0.000 0.237 161 A C 1.034 178.563 177.584 -0.091 0.000 1.053 161 A CA 1.725 53.713 52.037 -0.081 0.000 0.755 161 A CB 0.461 19.369 19.000 -0.153 0.000 0.980 161 A HN 0.420 nan 8.150 nan 0.000 0.506 162 K N -0.314 120.040 120.400 -0.078 0.000 2.481 162 K HA 0.161 4.481 4.320 0.000 0.000 0.210 162 K C 0.368 176.935 176.600 -0.055 0.000 1.161 162 K CA 0.384 56.633 56.287 -0.062 0.000 1.023 162 K CB 0.558 33.031 32.500 -0.045 0.000 0.971 162 K HN 0.793 nan 8.250 nan 0.000 0.577 163 Q N 0.523 120.277 119.800 -0.078 0.000 2.331 163 Q HA 0.405 4.745 4.340 0.000 0.000 0.267 163 Q C -0.999 175.008 176.000 0.011 0.000 1.006 163 Q CA -0.464 55.308 55.803 -0.051 0.000 0.818 163 Q CB 1.568 30.252 28.738 -0.091 0.000 1.276 163 Q HN -0.001 nan 8.270 nan 0.000 0.450 164 S N 1.514 117.232 115.700 0.030 0.000 2.560 164 S HA 0.630 5.100 4.470 0.000 0.000 0.284 164 S C 0.109 174.759 174.600 0.083 0.000 1.327 164 S CA 0.576 58.774 58.200 -0.003 0.000 1.055 164 S CB 0.895 64.097 63.200 0.005 0.000 0.868 164 S HN 0.887 nan 8.310 nan 0.000 0.506 165 G N 1.345 110.133 108.800 -0.020 0.000 2.368 165 G HA2 0.208 4.168 3.960 0.000 0.000 0.269 165 G HA3 0.208 4.168 3.960 0.000 0.000 0.269 165 G C -1.851 173.080 174.900 0.053 0.000 1.291 165 G CA -1.087 44.077 45.100 0.106 0.000 0.903 165 G HN 0.612 nan 8.290 nan 0.000 0.483 166 L N 0.714 121.887 121.223 -0.084 0.000 2.276 166 L HA 0.682 5.022 4.340 0.000 0.000 0.286 166 L C -0.822 175.798 176.870 -0.415 0.000 1.061 166 L CA -0.477 54.258 54.840 -0.175 0.000 0.807 166 L CB 0.749 42.665 42.059 -0.238 0.000 1.177 166 L HN 0.526 nan 8.230 nan 0.000 0.429 167 Y N 1.637 121.813 120.300 -0.206 0.000 2.588 167 Y HA 0.503 5.053 4.550 0.000 0.000 0.343 167 Y C -0.521 175.193 175.900 -0.310 0.000 1.065 167 Y CA -0.785 57.197 58.100 -0.198 0.000 1.038 167 Y CB 1.791 40.203 38.460 -0.080 0.000 1.297 167 Y HN 0.207 nan 8.280 nan 0.000 0.467 168 F N 3.094 123.089 119.950 0.076 0.000 2.421 168 F HA 0.673 5.200 4.527 0.000 0.000 0.337 168 F C 0.203 175.920 175.800 -0.137 0.000 1.105 168 F CA -1.062 56.898 58.000 -0.067 0.000 1.049 168 F CB 1.158 40.124 39.000 -0.058 0.000 1.139 168 F HN 0.282 nan 8.300 nan 0.000 0.479 169 I N -0.136 120.341 120.570 -0.155 0.000 3.042 169 I HA 0.659 4.829 4.170 0.000 0.000 0.310 169 I C -1.321 174.555 176.117 -0.403 0.000 1.117 169 I CA -1.085 60.055 61.300 -0.267 0.000 1.003 169 I CB 2.613 40.428 38.000 -0.309 0.000 1.228 169 I HN 0.527 nan 8.210 nan 0.000 0.443 170 K N 4.023 124.295 120.400 -0.213 0.000 2.764 170 K HA 0.505 4.825 4.320 0.000 0.000 0.239 170 K C -2.834 173.753 176.600 -0.021 0.000 1.048 170 K CA -1.345 54.874 56.287 -0.112 0.000 1.057 170 K CB 1.563 34.030 32.500 -0.055 0.000 1.251 170 K HN 0.385 nan 8.250 nan 0.000 0.524 171 P HA -0.098 nan 4.420 nan 0.000 0.270 171 P C 1.048 178.376 177.300 0.046 0.000 1.221 171 P CA -0.560 62.576 63.100 0.060 0.000 0.788 171 P CB 0.564 32.324 31.700 0.100 0.000 0.904 172 L N 1.286 122.532 121.223 0.037 0.000 1.963 172 L HA -0.200 4.140 4.340 0.000 0.000 0.220 172 L C 1.282 178.168 176.870 0.027 0.000 1.076 172 L CA 2.243 57.099 54.840 0.027 0.000 0.772 172 L CB -1.714 40.359 42.059 0.025 0.000 0.892 172 L HN 0.464 nan 8.230 nan 0.000 0.435 173 K N -0.048 120.365 120.400 0.023 0.000 3.100 173 K HA 0.340 4.660 4.320 0.000 0.000 0.256 173 K C 0.090 176.712 176.600 0.037 0.000 1.146 173 K CA -0.227 56.074 56.287 0.023 0.000 1.233 173 K CB -0.028 32.479 32.500 0.012 0.000 1.226 173 K HN 0.205 nan 8.250 nan 0.000 0.442 174 A N 0.706 123.560 122.820 0.056 0.000 2.324 174 A HA 0.305 4.625 4.320 0.000 0.000 0.330 174 A C 0.427 178.055 177.584 0.073 0.000 1.165 174 A CA -0.835 51.256 52.037 0.090 0.000 0.813 174 A CB 0.652 19.751 19.000 0.166 0.000 1.197 174 A HN 0.178 nan 8.150 nan 0.000 0.484 175 N N 0.300 119.044 118.700 0.073 0.000 2.173 175 N HA -0.035 4.705 4.740 0.000 0.000 0.184 175 N C 0.332 175.873 175.510 0.052 0.000 1.025 175 N CA 1.189 54.271 53.050 0.053 0.000 0.852 175 N CB 0.018 38.532 38.487 0.045 0.000 0.998 175 N HN 0.781 nan 8.380 nan 0.000 0.427 176 Q N -0.169 119.681 119.800 0.083 0.000 2.528 176 Q HA 0.238 4.578 4.340 0.000 0.000 0.289 176 Q C -0.540 175.536 176.000 0.128 0.000 1.091 176 Q CA -0.823 55.021 55.803 0.068 0.000 0.797 176 Q CB 2.265 31.035 28.738 0.053 0.000 1.466 176 Q HN 0.158 nan 8.270 nan 0.000 0.436 177 Q N 0.804 120.628 119.800 0.041 0.000 2.317 177 Q HA 0.496 4.836 4.340 0.000 0.000 0.229 177 Q C -0.974 175.133 176.000 0.179 0.000 0.984 177 Q CA -0.174 55.630 55.803 0.003 0.000 0.911 177 Q CB 0.647 29.313 28.738 -0.119 0.000 1.217 177 Q HN 0.523 nan 8.270 nan 0.000 0.501 178 F N -1.613 118.443 119.950 0.177 0.000 2.626 178 F HA 0.581 5.108 4.527 0.000 0.000 0.311 178 F C -1.576 174.395 175.800 0.286 0.000 1.088 178 F CA -1.663 56.464 58.000 0.211 0.000 0.949 178 F CB 0.788 39.836 39.000 0.080 0.000 1.322 178 F HN 0.448 nan 8.300 nan 0.000 0.461 179 L N 3.166 124.588 121.223 0.331 0.000 2.371 179 L HA 0.798 5.138 4.340 0.000 0.000 0.272 179 L C -0.400 176.492 176.870 0.036 0.000 1.124 179 L CA -0.377 54.446 54.840 -0.028 0.000 0.816 179 L CB 1.424 43.363 42.059 -0.199 0.000 1.129 179 L HN 0.819 nan 8.230 nan 0.000 0.448 180 V N 1.825 121.714 119.914 -0.042 0.000 3.159 180 V HA 0.492 4.612 4.120 0.000 0.000 0.308 180 V C -1.480 174.638 176.094 0.040 0.000 1.190 180 V CA -1.037 61.279 62.300 0.026 0.000 1.037 180 V CB 1.442 33.325 31.823 0.099 0.000 1.060 180 V HN 0.697 nan 8.190 nan 0.000 0.437 181 Y N 1.432 121.706 120.300 -0.044 0.000 2.335 181 Y HA 0.734 5.284 4.550 0.000 0.000 0.339 181 Y C -0.132 175.844 175.900 0.126 0.000 0.987 181 Y CA -0.689 57.428 58.100 0.028 0.000 1.140 181 Y CB 0.913 39.376 38.460 0.005 0.000 1.173 181 Y HN 0.959 nan 8.280 nan 0.000 0.486 182 c N 6.089 124.436 118.600 -0.422 0.000 2.341 182 c HA 0.373 4.943 4.570 0.000 0.000 0.338 182 c C -0.131 173.631 174.090 -0.548 0.000 1.257 182 c CA -0.731 55.398 56.329 -0.334 0.000 1.883 182 c CB 0.528 42.854 42.510 -0.307 0.000 2.334 182 c HN 0.870 nan 8.230 nan 0.000 0.524 183 E N 3.010 123.091 120.200 -0.200 0.000 2.129 183 E HA 0.587 4.937 4.350 0.000 0.000 0.268 183 E C -1.268 175.363 176.600 0.052 0.000 0.900 183 E CA -0.229 56.143 56.400 -0.047 0.000 0.755 183 E CB 0.588 30.367 29.700 0.131 0.000 1.117 183 E HN 0.635 nan 8.360 nan 0.000 0.410 184 I N 4.694 125.262 120.570 -0.003 0.000 2.389 184 I HA 0.240 4.410 4.170 0.000 0.000 0.288 184 I C -0.345 175.788 176.117 0.027 0.000 0.999 184 I CA -1.024 60.271 61.300 -0.009 0.000 1.129 184 I CB 1.427 39.377 38.000 -0.084 0.000 1.288 184 I HN 0.559 nan 8.210 nan 0.000 0.444 185 D N 4.209 124.639 120.400 0.050 0.000 2.440 185 D HA 0.234 4.874 4.640 0.000 0.000 0.258 185 D C 1.231 177.537 176.300 0.010 0.000 1.092 185 D CA -0.780 53.248 54.000 0.046 0.000 1.016 185 D CB 1.037 41.890 40.800 0.088 0.000 1.141 185 D HN 0.540 nan 8.370 nan 0.000 0.552 186 G N -1.225 107.581 108.800 0.009 0.000 2.653 186 G HA2 -0.102 3.858 3.960 0.000 0.000 0.212 186 G HA3 -0.102 3.858 3.960 0.000 0.000 0.212 186 G C 0.685 175.577 174.900 -0.014 0.000 1.138 186 G CA 0.212 45.309 45.100 -0.005 0.000 0.782 186 G HN 0.371 nan 8.290 nan 0.000 0.535 187 S N -0.541 115.151 115.700 -0.014 0.000 2.568 187 S HA 0.396 4.866 4.470 0.000 0.000 0.232 187 S C 1.631 176.200 174.600 -0.052 0.000 0.975 187 S CA 0.372 58.554 58.200 -0.029 0.000 0.949 187 S CB 0.503 63.689 63.200 -0.024 0.000 0.829 187 S HN 1.030 nan 8.310 nan 0.000 0.479 188 G N 2.548 111.315 108.800 -0.055 0.000 2.143 188 G HA2 -0.224 3.737 3.960 0.000 0.000 0.249 188 G HA3 -0.224 3.737 3.960 0.000 0.000 0.249 188 G C -0.329 174.502 174.900 -0.115 0.000 0.981 188 G CA -0.448 44.603 45.100 -0.081 0.000 0.665 188 G HN 0.467 nan 8.290 nan 0.000 0.528 189 N N 0.798 119.431 118.700 -0.112 0.000 2.472 189 N HA 0.534 5.274 4.740 0.000 0.000 0.277 189 N C 0.337 175.744 175.510 -0.172 0.000 1.081 189 N CA 0.693 53.621 53.050 -0.204 0.000 0.973 189 N CB 1.610 39.960 38.487 -0.227 0.000 1.105 189 N HN 0.512 nan 8.380 nan 0.000 0.470 190 G N 1.522 110.174 108.800 -0.247 0.000 2.605 190 G HA2 0.442 4.402 3.960 0.000 0.000 0.304 190 G HA3 0.442 4.402 3.960 0.000 0.000 0.304 190 G C -1.158 173.663 174.900 -0.133 0.000 1.333 190 G CA -0.568 44.441 45.100 -0.152 0.000 0.973 190 G HN 0.412 nan 8.290 nan 0.000 0.507 191 W N 1.250 122.517 121.300 -0.056 0.000 2.449 191 W HA 0.509 5.169 4.660 0.000 0.000 0.331 191 W C 0.337 176.863 176.519 0.012 0.000 1.119 191 W CA -0.512 56.831 57.345 -0.002 0.000 1.240 191 W CB 1.738 31.197 29.460 -0.002 0.000 1.251 191 W HN 0.288 nan 8.180 nan 0.000 0.576 192 T N 2.733 117.480 114.554 0.322 0.000 2.753 192 T HA 0.333 4.683 4.350 0.000 0.000 0.297 192 T C -0.247 174.633 174.700 0.299 0.000 0.981 192 T CA -0.593 61.660 62.100 0.255 0.000 0.956 192 T CB 0.221 69.230 68.868 0.234 0.000 0.936 192 T HN 0.096 nan 8.240 nan 0.000 0.463 193 V N 5.559 125.661 119.914 0.312 0.000 2.488 193 V HA 0.233 4.353 4.120 0.000 0.000 0.277 193 V C 0.656 176.980 176.094 0.384 0.000 1.046 193 V CA -0.206 62.260 62.300 0.277 0.000 0.986 193 V CB -0.006 32.075 31.823 0.430 0.000 0.989 193 V HN 0.959 nan 8.190 nan 0.000 0.475 194 F N 1.369 121.387 119.950 0.113 0.000 2.706 194 F HA 0.509 5.036 4.527 0.000 0.000 0.313 194 F C 0.322 175.949 175.800 -0.289 0.000 1.096 194 F CA -0.242 57.754 58.000 -0.007 0.000 1.219 194 F CB 0.330 39.224 39.000 -0.177 0.000 1.051 194 F HN 0.442 nan 8.300 nan 0.000 0.568 195 Q N 1.956 121.478 119.800 -0.462 0.000 2.295 195 Q HA 0.422 4.762 4.340 0.000 0.000 0.268 195 Q C -2.049 173.595 176.000 -0.593 0.000 1.010 195 Q CA -0.412 55.148 55.803 -0.405 0.000 0.856 195 Q CB 2.671 31.471 28.738 0.104 0.000 1.349 195 Q HN 0.278 nan 8.270 nan 0.000 0.412 196 K N 2.554 122.562 120.400 -0.652 0.000 2.535 196 K HA 0.524 4.844 4.320 0.000 0.000 0.250 196 K C -1.588 174.900 176.600 -0.187 0.000 0.948 196 K CA -0.406 55.611 56.287 -0.450 0.000 0.796 196 K CB 1.105 33.269 32.500 -0.560 0.000 1.216 196 K HN 0.415 nan 8.250 nan 0.000 0.432 197 R N 4.229 124.637 120.500 -0.153 0.000 2.561 197 R HA 0.498 4.838 4.340 0.000 0.000 0.297 197 R C -0.235 176.023 176.300 -0.071 0.000 0.969 197 R CA -0.743 55.297 56.100 -0.100 0.000 0.879 197 R CB 1.054 31.287 30.300 -0.113 0.000 1.178 197 R HN 0.679 nan 8.270 nan 0.000 0.445 198 L N -1.160 120.007 121.223 -0.092 0.000 4.194 198 L HA 0.409 4.749 4.340 0.000 0.000 0.409 198 L C 0.181 176.950 176.870 -0.168 0.000 1.084 198 L CA 0.196 54.978 54.840 -0.096 0.000 1.510 198 L CB 0.284 42.279 42.059 -0.107 0.000 1.780 198 L HN 0.513 nan 8.230 nan 0.000 0.634 199 D N -0.907 119.214 120.400 -0.464 0.000 2.557 199 D HA 0.211 4.851 4.640 0.000 0.000 0.317 199 D C 1.250 177.003 176.300 -0.912 0.000 1.403 199 D CA 0.433 54.117 54.000 -0.527 0.000 0.886 199 D CB -0.288 40.392 40.800 -0.199 0.000 1.363 199 D HN 0.441 nan 8.370 nan 0.000 0.458 200 G N 1.077 109.031 108.800 -1.411 0.000 2.225 200 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 200 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 200 G C 1.032 175.777 174.900 -0.259 0.000 1.024 200 G CA 1.100 45.702 45.100 -0.830 0.000 0.784 200 G HN 0.917 nan 8.290 nan 0.000 0.507 201 S N -2.245 113.348 115.700 -0.178 0.000 2.496 201 S HA 0.452 4.922 4.470 0.000 0.000 0.224 201 S C 0.817 175.430 174.600 0.022 0.000 0.996 201 S CA 0.725 58.889 58.200 -0.059 0.000 0.927 201 S CB 0.764 63.932 63.200 -0.054 0.000 0.774 201 S HN 0.779 nan 8.310 nan 0.000 0.524 202 V N 2.425 122.398 119.914 0.099 0.000 2.513 202 V HA 0.417 4.537 4.120 0.000 0.000 0.299 202 V C -0.624 175.597 176.094 0.211 0.000 1.035 202 V CA -0.985 61.414 62.300 0.165 0.000 0.889 202 V CB 1.716 33.691 31.823 0.254 0.000 0.988 202 V HN 0.249 nan 8.190 nan 0.000 0.440 203 D N 2.459 122.895 120.400 0.060 0.000 2.325 203 D HA 0.235 4.875 4.640 0.000 0.000 0.251 203 D C 0.068 176.318 176.300 -0.082 0.000 1.196 203 D CA -0.039 53.981 54.000 0.034 0.000 0.866 203 D CB 1.006 41.774 40.800 -0.053 0.000 1.101 203 D HN 0.377 nan 8.370 nan 0.000 0.476 204 F N 2.061 121.990 119.950 -0.035 0.000 2.732 204 F HA 0.129 4.656 4.527 0.000 0.000 0.303 204 F C 1.638 177.452 175.800 0.023 0.000 1.110 204 F CA -0.099 57.901 58.000 0.001 0.000 1.355 204 F CB 0.130 39.243 39.000 0.189 0.000 1.081 204 F HN 0.190 nan 8.300 nan 0.000 0.565 205 K N 2.159 122.618 120.400 0.099 0.000 2.155 205 K HA 0.089 4.409 4.320 0.000 0.000 0.240 205 K C -0.317 176.343 176.600 0.099 0.000 1.193 205 K CA 0.049 56.424 56.287 0.148 0.000 1.104 205 K CB -0.206 32.343 32.500 0.082 0.000 1.558 205 K HN -0.136 nan 8.250 nan 0.000 0.313 206 K N 1.748 122.236 120.400 0.147 0.000 2.281 206 K HA 0.207 4.527 4.320 0.000 0.000 0.242 206 K C -0.053 176.747 176.600 0.334 0.000 0.971 206 K CA -0.893 55.407 56.287 0.022 0.000 0.834 206 K CB 1.314 33.415 32.500 -0.665 0.000 1.181 206 K HN 0.594 nan 8.250 nan 0.000 0.435 207 N N -0.778 118.055 118.700 0.223 0.000 2.366 207 N HA 0.033 4.773 4.740 0.000 0.000 0.277 207 N C 1.029 176.679 175.510 0.234 0.000 1.275 207 N CA -0.456 52.648 53.050 0.091 0.000 0.964 207 N CB 0.238 38.728 38.487 0.005 0.000 1.167 207 N HN 0.691 nan 8.380 nan 0.000 0.568 208 W N 0.047 121.314 121.300 -0.054 0.000 2.335 208 W HA -0.112 4.548 4.660 0.000 0.000 0.311 208 W C 1.377 177.966 176.519 0.116 0.000 1.213 208 W CA 1.029 58.410 57.345 0.059 0.000 1.274 208 W CB -0.171 29.274 29.460 -0.026 0.000 1.148 208 W HN 0.470 nan 8.180 nan 0.000 0.498 209 I N 0.795 121.471 120.570 0.177 0.000 2.226 209 I HA -0.363 3.807 4.170 0.000 0.000 0.245 209 I C 2.589 178.716 176.117 0.016 0.000 1.100 209 I CA 1.530 62.870 61.300 0.066 0.000 1.374 209 I CB -0.580 37.483 38.000 0.106 0.000 1.057 209 I HN 0.062 nan 8.210 nan 0.000 0.413 210 Q N -0.452 119.379 119.800 0.051 0.000 2.119 210 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 210 Q C 2.070 178.133 176.000 0.103 0.000 0.972 210 Q CA 1.610 57.444 55.803 0.052 0.000 0.847 210 Q CB -0.158 28.554 28.738 -0.044 0.000 0.903 210 Q HN 0.494 nan 8.270 nan 0.000 0.433 211 Y N 0.929 121.263 120.300 0.058 0.000 2.373 211 Y HA -0.135 4.415 4.550 0.000 0.000 0.293 211 Y C 2.321 178.101 175.900 -0.200 0.000 1.129 211 Y CA 1.100 59.183 58.100 -0.028 0.000 1.226 211 Y CB 0.129 38.475 38.460 -0.190 0.000 1.000 211 Y HN -0.006 nan 8.280 nan 0.000 0.549 212 K N 0.147 120.409 120.400 -0.231 0.000 2.062 212 K HA -0.130 4.190 4.320 0.000 0.000 0.205 212 K C 1.418 177.876 176.600 -0.236 0.000 1.051 212 K CA 1.529 57.580 56.287 -0.393 0.000 0.941 212 K CB 0.111 32.413 32.500 -0.329 0.000 0.719 212 K HN 0.137 nan 8.250 nan 0.000 0.440 213 E N 0.080 120.212 120.200 -0.113 0.000 2.400 213 E HA 0.104 4.454 4.350 0.000 0.000 0.195 213 E C 0.579 177.130 176.600 -0.081 0.000 1.012 213 E CA 0.736 57.081 56.400 -0.092 0.000 0.875 213 E CB 0.683 30.359 29.700 -0.040 0.000 0.859 213 E HN 0.511 nan 8.360 nan 0.000 0.498 214 G N 1.448 110.240 108.800 -0.013 0.000 2.675 214 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 214 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 214 G C -0.588 174.318 174.900 0.009 0.000 1.215 214 G CA -0.436 44.636 45.100 -0.046 0.000 0.777 214 G HN 0.154 nan 8.290 nan 0.000 0.638 215 F N -0.980 118.954 119.950 -0.027 0.000 2.711 215 F HA 0.948 5.475 4.527 0.000 0.000 0.313 215 F C 0.734 176.503 175.800 -0.052 0.000 1.141 215 F CA -0.211 57.721 58.000 -0.114 0.000 0.941 215 F CB 1.100 39.965 39.000 -0.226 0.000 1.349 215 F HN 2.527 nan 8.300 nan 0.000 0.464 216 G N 0.693 109.602 108.800 0.182 0.000 2.582 216 G HA2 0.217 4.177 3.960 0.000 0.000 0.222 216 G HA3 0.217 4.177 3.960 0.000 0.000 0.222 216 G C -2.024 172.874 174.900 -0.003 0.000 1.311 216 G CA -0.566 44.652 45.100 0.197 0.000 0.915 216 G HN 1.249 nan 8.290 nan 0.000 0.528 217 H N -1.378 117.747 119.070 0.092 0.000 2.747 217 H HA 0.746 5.302 4.556 0.000 0.000 0.371 217 H C 0.121 175.396 175.328 -0.088 0.000 1.161 217 H CA -0.650 55.397 56.048 -0.001 0.000 1.167 217 H CB 1.577 31.343 29.762 0.007 0.000 1.732 217 H HN 0.536 nan 8.280 nan 0.000 0.544 218 L N 1.914 123.092 121.223 -0.075 0.000 2.295 218 L HA 0.513 4.853 4.340 0.000 0.000 0.285 218 L C -0.211 176.620 176.870 -0.064 0.000 1.035 218 L CA -0.649 54.067 54.840 -0.206 0.000 0.806 218 L CB 1.286 43.181 42.059 -0.273 0.000 1.214 218 L HN 0.675 nan 8.230 nan 0.000 0.426 219 S N 1.398 117.064 115.700 -0.057 0.000 2.536 219 S HA 0.546 5.016 4.470 0.000 0.000 0.298 219 S C -2.351 172.281 174.600 0.052 0.000 1.083 219 S CA -1.458 56.732 58.200 -0.017 0.000 0.995 219 S CB 2.227 65.410 63.200 -0.029 0.000 1.058 219 S HN 0.294 nan 8.310 nan 0.000 0.488 220 P HA -0.035 nan 4.420 nan 0.000 0.218 220 P C 1.231 178.661 177.300 0.217 0.000 1.149 220 P CA 1.281 64.454 63.100 0.122 0.000 0.817 220 P CB -0.172 31.537 31.700 0.014 0.000 0.785 221 T N -5.179 109.442 114.554 0.110 0.000 3.188 221 T HA 0.323 4.673 4.350 0.000 0.000 0.250 221 T C 1.362 176.074 174.700 0.020 0.000 1.077 221 T CA 0.172 62.329 62.100 0.095 0.000 0.967 221 T CB -1.131 67.758 68.868 0.036 0.000 1.006 221 T HN 0.206 nan 8.240 nan 0.000 0.552 222 G N 2.443 111.151 108.800 -0.152 0.000 2.341 222 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 222 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 222 G C 0.440 175.182 174.900 -0.264 0.000 1.021 222 G CA 0.599 45.338 45.100 -0.601 0.000 0.905 222 G HN 1.073 nan 8.290 nan 0.000 0.508 223 T N -2.989 111.483 114.554 -0.138 0.000 3.313 223 T HA 0.577 4.927 4.350 0.000 0.000 0.263 223 T C 0.166 174.835 174.700 -0.051 0.000 0.983 223 T CA 0.405 62.456 62.100 -0.082 0.000 0.963 223 T CB 1.334 70.170 68.868 -0.053 0.000 1.141 223 T HN 0.682 nan 8.240 nan 0.000 0.526 224 T N 0.877 115.418 114.554 -0.022 0.000 2.916 224 T HA 0.388 4.738 4.350 0.000 0.000 0.305 224 T C -1.280 173.511 174.700 0.152 0.000 1.119 224 T CA -0.615 61.517 62.100 0.054 0.000 1.008 224 T CB 1.791 70.704 68.868 0.074 0.000 1.129 224 T HN 0.380 nan 8.240 nan 0.000 0.480 225 E N 2.628 122.922 120.200 0.155 0.000 2.343 225 E HA 0.614 4.964 4.350 0.000 0.000 0.269 225 E C -0.685 176.127 176.600 0.352 0.000 1.047 225 E CA -0.423 56.095 56.400 0.196 0.000 0.874 225 E CB 1.004 30.839 29.700 0.225 0.000 1.033 225 E HN 0.546 nan 8.360 nan 0.000 0.409 226 F N -0.859 119.217 119.950 0.211 0.000 2.842 226 F HA 0.446 4.973 4.527 0.000 0.000 0.319 226 F C -2.228 173.619 175.800 0.078 0.000 1.159 226 F CA -1.253 56.773 58.000 0.043 0.000 0.902 226 F CB 1.168 40.152 39.000 -0.028 0.000 1.311 226 F HN 0.536 nan 8.300 nan 0.000 0.453 227 W N 4.994 126.104 121.300 -0.317 0.000 2.647 227 W HA 0.404 5.064 4.660 0.000 0.000 0.328 227 W C -0.477 175.990 176.519 -0.086 0.000 1.018 227 W CA -0.924 56.223 57.345 -0.330 0.000 1.245 227 W CB 2.145 31.023 29.460 -0.969 0.000 1.356 227 W HN 0.889 nan 8.180 nan 0.000 0.443 228 L N 5.279 126.382 121.223 -0.200 0.000 2.042 228 L HA 0.177 4.517 4.340 0.000 0.000 0.210 228 L C 0.857 177.528 176.870 -0.332 0.000 1.076 228 L CA 2.779 57.531 54.840 -0.147 0.000 0.749 228 L CB -0.679 41.365 42.059 -0.025 0.000 0.893 228 L HN 0.678 nan 8.230 nan 0.000 0.432 229 G N -1.589 106.858 108.800 -0.588 0.000 2.957 229 G HA2 -0.164 3.796 3.960 0.000 0.000 0.636 229 G HA3 -0.164 3.796 3.960 0.000 0.000 0.636 229 G C 0.029 174.638 174.900 -0.485 0.000 1.401 229 G CA -0.045 44.847 45.100 -0.347 0.000 0.941 229 G HN 0.260 nan 8.290 nan 0.000 0.610 230 N N 0.101 118.500 118.700 -0.502 0.000 2.104 230 N HA -0.179 4.561 4.740 0.000 0.000 0.190 230 N C 1.986 177.007 175.510 -0.816 0.000 1.024 230 N CA 1.500 54.020 53.050 -0.884 0.000 0.853 230 N CB 0.037 37.498 38.487 -1.708 0.000 1.008 230 N HN 0.608 nan 8.380 nan 0.000 0.424 231 E N 1.695 121.506 120.200 -0.649 0.000 2.058 231 E HA -0.166 4.184 4.350 0.000 0.000 0.194 231 E C 1.530 177.998 176.600 -0.221 0.000 0.997 231 E CA 1.541 57.817 56.400 -0.206 0.000 0.801 231 E CB 0.071 29.704 29.700 -0.111 0.000 0.746 231 E HN 0.237 nan 8.360 nan 0.000 0.450 232 K N -0.190 119.956 120.400 -0.424 0.000 2.026 232 K HA -0.086 4.234 4.320 0.000 0.000 0.208 232 K C 2.289 178.711 176.600 -0.298 0.000 1.048 232 K CA 1.637 57.580 56.287 -0.572 0.000 0.929 232 K CB -0.287 31.693 32.500 -0.866 0.000 0.713 232 K HN 0.206 nan 8.250 nan 0.000 0.439 233 I N 0.350 120.725 120.570 -0.326 0.000 2.226 233 I HA -0.298 3.872 4.170 0.000 0.000 0.245 233 I C 2.580 178.597 176.117 -0.166 0.000 1.100 233 I CA 1.438 62.560 61.300 -0.296 0.000 1.374 233 I CB -0.444 37.235 38.000 -0.536 0.000 1.057 233 I HN 0.256 nan 8.210 nan 0.000 0.413 234 H N 1.611 120.564 119.070 -0.195 0.000 2.321 234 H HA -0.143 4.413 4.556 0.000 0.000 0.300 234 H C 2.089 177.376 175.328 -0.069 0.000 1.087 234 H CA 1.811 57.808 56.048 -0.084 0.000 1.319 234 H CB -0.334 29.467 29.762 0.066 0.000 1.379 234 H HN 0.194 nan 8.280 nan 0.000 0.501 235 L N -0.327 120.753 121.223 -0.239 0.000 2.042 235 L HA -0.166 4.174 4.340 0.000 0.000 0.210 235 L C 2.590 179.375 176.870 -0.141 0.000 1.076 235 L CA 1.520 56.227 54.840 -0.222 0.000 0.749 235 L CB -0.411 41.619 42.059 -0.047 0.000 0.893 235 L HN 0.337 nan 8.230 nan 0.000 0.432 236 I N -0.425 120.086 120.570 -0.098 0.000 2.233 236 I HA -0.235 3.935 4.170 0.000 0.000 0.243 236 I C 2.727 178.602 176.117 -0.403 0.000 1.093 236 I CA 1.517 62.731 61.300 -0.142 0.000 1.380 236 I CB -0.402 37.537 38.000 -0.101 0.000 1.067 236 I HN 0.303 nan 8.210 nan 0.000 0.413 237 S N -0.297 115.163 115.700 -0.400 0.000 2.474 237 S HA -0.106 4.364 4.470 0.000 0.000 0.235 237 S C 1.608 176.116 174.600 -0.153 0.000 0.997 237 S CA 1.174 59.134 58.200 -0.401 0.000 0.949 237 S CB -0.852 62.206 63.200 -0.237 0.000 0.766 237 S HN 0.580 nan 8.310 nan 0.000 0.517 238 T N -1.272 113.181 114.554 -0.168 0.000 3.248 238 T HA 0.331 4.681 4.350 0.000 0.000 0.271 238 T C 0.135 174.807 174.700 -0.047 0.000 1.005 238 T CA -0.653 61.389 62.100 -0.096 0.000 0.902 238 T CB -0.199 68.567 68.868 -0.170 0.000 1.102 238 T HN 0.349 nan 8.240 nan 0.000 0.548 239 Q N 1.765 121.576 119.800 0.019 0.000 2.432 239 Q HA 0.245 4.585 4.340 0.000 0.000 0.264 239 Q C -0.006 176.037 176.000 0.072 0.000 1.035 239 Q CA -0.172 55.667 55.803 0.059 0.000 0.908 239 Q CB 0.474 29.295 28.738 0.138 0.000 1.280 239 Q HN 0.417 nan 8.270 nan 0.000 0.455 240 S N 1.656 117.386 115.700 0.048 0.000 3.116 240 S HA -0.074 4.396 4.470 0.000 0.000 0.367 240 S C 0.222 174.853 174.600 0.051 0.000 1.202 240 S CA 0.278 58.503 58.200 0.041 0.000 1.018 240 S CB -0.169 63.049 63.200 0.030 0.000 0.726 240 S HN 0.766 nan 8.310 nan 0.000 0.506 241 A N 4.262 127.110 122.820 0.047 0.000 1.633 241 A HA -0.170 4.150 4.320 0.000 0.000 0.242 241 A C 0.242 177.853 177.584 0.046 0.000 1.141 241 A CA 0.822 52.888 52.037 0.047 0.000 0.839 241 A CB -1.288 17.732 19.000 0.034 0.000 1.116 241 A HN 0.760 nan 8.150 nan 0.000 0.290 242 I N 3.542 124.153 120.570 0.068 0.000 2.586 242 I HA 0.229 4.399 4.170 0.000 0.000 0.281 242 I C -2.280 173.871 176.117 0.058 0.000 1.145 242 I CA -1.686 59.630 61.300 0.026 0.000 1.073 242 I CB 2.300 40.287 38.000 -0.022 0.000 1.238 242 I HN 0.341 nan 8.210 nan 0.000 0.461 243 P HA 0.103 nan 4.420 nan 0.000 0.268 243 P C -1.396 175.966 177.300 0.104 0.000 1.205 243 P CA 0.387 63.559 63.100 0.121 0.000 0.771 243 P CB 0.746 32.504 31.700 0.096 0.000 0.858 244 Y N 0.758 121.151 120.300 0.155 0.000 2.567 244 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 244 Y C 0.601 176.650 175.900 0.249 0.000 1.106 244 Y CA -0.586 57.639 58.100 0.210 0.000 1.157 244 Y CB 1.927 40.543 38.460 0.260 0.000 1.277 244 Y HN 0.481 nan 8.280 nan 0.000 0.490 245 A N 1.665 124.746 122.820 0.436 0.000 2.374 245 A HA 0.750 5.071 4.320 0.000 0.000 0.317 245 A C -2.085 175.685 177.584 0.310 0.000 1.094 245 A CA -0.659 51.594 52.037 0.360 0.000 0.765 245 A CB 1.338 20.572 19.000 0.389 0.000 1.268 245 A HN 0.630 nan 8.150 nan 0.000 0.438 246 L N 1.174 122.511 121.223 0.190 0.000 2.341 246 L HA 0.807 5.147 4.340 0.000 0.000 0.278 246 L C -0.209 176.723 176.870 0.103 0.000 1.005 246 L CA -0.346 54.485 54.840 -0.015 0.000 0.818 246 L CB 1.576 43.346 42.059 -0.482 0.000 1.259 246 L HN 0.772 nan 8.230 nan 0.000 0.418 247 R N 4.104 124.620 120.500 0.027 0.000 2.437 247 R HA 0.779 5.119 4.340 0.000 0.000 0.310 247 R C -1.846 174.296 176.300 -0.262 0.000 0.955 247 R CA -0.646 55.380 56.100 -0.123 0.000 0.851 247 R CB 1.768 31.863 30.300 -0.342 0.000 1.161 247 R HN 0.605 nan 8.270 nan 0.000 0.446 248 V N 4.029 123.782 119.914 -0.268 0.000 2.435 248 V HA 0.359 4.479 4.120 0.000 0.000 0.290 248 V C -0.368 175.435 176.094 -0.486 0.000 1.030 248 V CA -0.523 61.535 62.300 -0.403 0.000 0.881 248 V CB 1.689 33.179 31.823 -0.555 0.000 0.983 248 V HN 0.830 nan 8.190 nan 0.000 0.445 249 E N 4.633 124.549 120.200 -0.475 0.000 2.224 249 E HA 0.563 4.913 4.350 0.000 0.000 0.265 249 E C -1.556 174.778 176.600 -0.445 0.000 0.878 249 E CA -0.726 55.400 56.400 -0.457 0.000 0.759 249 E CB 2.158 31.625 29.700 -0.388 0.000 1.164 249 E HN 0.304 nan 8.360 nan 0.000 0.414 250 L N 1.659 122.579 121.223 -0.506 0.000 2.319 250 L HA 0.575 4.916 4.340 0.000 0.000 0.267 250 L C -0.198 176.507 176.870 -0.275 0.000 1.011 250 L CA -0.574 54.026 54.840 -0.401 0.000 0.818 250 L CB 1.513 43.272 42.059 -0.500 0.000 1.316 250 L HN 0.669 nan 8.230 nan 0.000 0.432 251 E N 0.536 120.695 120.200 -0.068 0.000 2.311 251 E HA 0.284 4.634 4.350 0.000 0.000 0.281 251 E C -1.530 175.147 176.600 0.127 0.000 0.905 251 E CA -0.508 55.913 56.400 0.034 0.000 0.778 251 E CB 2.099 31.749 29.700 -0.085 0.000 1.240 251 E HN 0.756 nan 8.360 nan 0.000 0.410 252 D N 1.669 122.261 120.400 0.319 0.000 2.447 252 D HA 0.089 4.729 4.640 0.000 0.000 0.265 252 D C 0.392 176.758 176.300 0.110 0.000 1.250 252 D CA -0.302 53.896 54.000 0.330 0.000 1.046 252 D CB 0.335 41.359 40.800 0.374 0.000 1.095 252 D HN 0.472 nan 8.370 nan 0.000 0.555 253 W N -1.034 120.405 121.300 0.231 0.000 3.180 253 W HA 0.206 4.866 4.660 0.000 0.000 0.254 253 W C 1.146 177.736 176.519 0.118 0.000 1.318 253 W CA -0.267 57.161 57.345 0.138 0.000 1.608 253 W CB -0.340 29.185 29.460 0.108 0.000 1.124 253 W HN 0.287 nan 8.180 nan 0.000 0.694 254 N N -0.733 118.126 118.700 0.266 0.000 2.388 254 N HA 0.087 4.827 4.740 0.000 0.000 0.176 254 N C 1.717 177.295 175.510 0.112 0.000 1.062 254 N CA 1.322 54.472 53.050 0.166 0.000 0.895 254 N CB 0.550 39.105 38.487 0.114 0.000 1.018 254 N HN 0.190 nan 8.380 nan 0.000 0.456 255 G N 0.829 109.689 108.800 0.100 0.000 2.192 255 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 255 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 255 G C 0.079 175.024 174.900 0.075 0.000 0.999 255 G CA -0.510 44.628 45.100 0.063 0.000 0.659 255 G HN 0.206 nan 8.290 nan 0.000 0.503 256 R N 0.849 121.425 120.500 0.127 0.000 2.500 256 R HA 0.645 4.985 4.340 0.000 0.000 0.275 256 R C 0.387 176.824 176.300 0.227 0.000 1.051 256 R CA 0.519 56.723 56.100 0.172 0.000 1.088 256 R CB 1.030 31.459 30.300 0.214 0.000 1.063 256 R HN 0.370 nan 8.270 nan 0.000 0.511 257 T N -1.967 112.669 114.554 0.136 0.000 2.906 257 T HA 0.636 4.986 4.350 0.000 0.000 0.295 257 T C -0.461 174.117 174.700 -0.203 0.000 1.075 257 T CA -0.888 61.188 62.100 -0.040 0.000 1.005 257 T CB 1.879 70.683 68.868 -0.106 0.000 1.136 257 T HN 0.622 nan 8.240 nan 0.000 0.498 258 S N 0.220 115.576 115.700 -0.573 0.000 2.651 258 S HA 0.927 5.397 4.470 0.000 0.000 0.279 258 S C -0.599 173.635 174.600 -0.610 0.000 1.148 258 S CA -0.540 57.246 58.200 -0.690 0.000 0.837 258 S CB 1.619 63.965 63.200 -1.424 0.000 1.138 258 S HN 1.562 nan 8.310 nan 0.000 0.478 259 T N -2.364 111.911 114.554 -0.465 0.000 2.864 259 T HA 0.875 5.225 4.350 0.000 0.000 0.299 259 T C -0.929 173.608 174.700 -0.271 0.000 1.166 259 T CA -0.655 61.211 62.100 -0.390 0.000 1.007 259 T CB 1.371 70.065 68.868 -0.291 0.000 1.219 259 T HN 1.902 nan 8.240 nan 0.000 0.506 260 A N 1.609 124.290 122.820 -0.232 0.000 2.442 260 A HA 0.670 4.990 4.320 0.000 0.000 0.284 260 A C -1.541 175.979 177.584 -0.107 0.000 1.058 260 A CA -0.781 51.244 52.037 -0.019 0.000 0.738 260 A CB 1.066 20.167 19.000 0.169 0.000 1.242 260 A HN 0.764 nan 8.150 nan 0.000 0.421 261 D N 0.729 120.958 120.400 -0.286 0.000 2.181 261 D HA 0.627 5.267 4.640 0.000 0.000 0.248 261 D C -1.242 174.733 176.300 -0.542 0.000 1.020 261 D CA 0.577 54.417 54.000 -0.267 0.000 0.891 261 D CB 1.016 41.700 40.800 -0.193 0.000 1.187 261 D HN 0.410 nan 8.370 nan 0.000 0.443 262 Y N 0.128 120.396 120.300 -0.054 0.000 2.373 262 Y HA 0.548 5.098 4.550 0.000 0.000 0.336 262 Y C 0.138 175.957 175.900 -0.134 0.000 0.979 262 Y CA -1.145 56.871 58.100 -0.139 0.000 1.080 262 Y CB 1.830 40.188 38.460 -0.171 0.000 1.190 262 Y HN 0.388 nan 8.280 nan 0.000 0.446 263 A N 4.078 126.731 122.820 -0.279 0.000 2.310 263 A HA 0.682 5.002 4.320 0.000 0.000 0.299 263 A C 0.135 177.547 177.584 -0.286 0.000 1.147 263 A CA -0.579 51.122 52.037 -0.561 0.000 0.818 263 A CB 0.213 18.357 19.000 -1.425 0.000 1.096 263 A HN 0.885 nan 8.150 nan 0.000 0.495 264 M N 0.583 120.039 119.600 -0.241 0.000 2.427 264 M HA -0.167 4.313 4.480 0.000 0.000 0.204 264 M C -0.389 176.011 176.300 0.167 0.000 0.413 264 M CA 0.442 55.728 55.300 -0.024 0.000 0.507 264 M CB -2.622 29.946 32.600 -0.053 0.000 1.823 264 M HN 0.735 nan 8.290 nan 0.000 0.859 265 F N 2.314 122.335 119.950 0.118 0.000 2.495 265 F HA 0.474 5.001 4.527 0.000 0.000 0.365 265 F C 0.561 176.422 175.800 0.101 0.000 1.090 265 F CA 0.690 58.782 58.000 0.152 0.000 1.235 265 F CB 0.517 39.632 39.000 0.192 0.000 1.119 265 F HN 0.199 nan 8.300 nan 0.000 0.562 266 K N 4.307 124.226 120.400 -0.802 0.000 2.536 266 K HA 0.644 4.964 4.320 0.000 0.000 0.269 266 K C -1.845 174.262 176.600 -0.823 0.000 0.965 266 K CA -1.131 54.760 56.287 -0.659 0.000 0.860 266 K CB 2.650 35.008 32.500 -0.237 0.000 1.423 266 K HN 0.356 nan 8.250 nan 0.000 0.438 267 V N 1.529 121.177 119.914 -0.443 0.000 2.443 267 V HA 0.364 4.484 4.120 0.000 0.000 0.293 267 V C 0.362 176.509 176.094 0.087 0.000 1.021 267 V CA -0.702 61.481 62.300 -0.194 0.000 0.848 267 V CB 1.591 33.349 31.823 -0.108 0.000 0.998 267 V HN 0.955 nan 8.190 nan 0.000 0.424 268 G N 6.301 115.118 108.800 0.029 0.000 2.684 268 G HA2 0.412 4.372 3.960 0.000 0.000 0.255 268 G HA3 0.412 4.372 3.960 0.000 0.000 0.255 268 G C -2.407 172.242 174.900 -0.419 0.000 1.219 268 G CA -0.724 44.333 45.100 -0.072 0.000 0.901 268 G HN 0.537 nan 8.290 nan 0.000 0.548 269 P HA 0.126 nan 4.420 nan 0.000 0.276 269 P C 0.368 177.180 177.300 -0.813 0.000 1.261 269 P CA -0.275 62.252 63.100 -0.954 0.000 0.800 269 P CB 1.436 32.803 31.700 -0.554 0.000 1.066 270 E N 0.855 120.499 120.200 -0.927 0.000 2.209 270 E HA -0.189 4.161 4.350 0.000 0.000 0.196 270 E C 1.790 178.182 176.600 -0.348 0.000 0.993 270 E CA 1.239 57.097 56.400 -0.903 0.000 0.819 270 E CB -0.522 28.938 29.700 -0.401 0.000 0.745 270 E HN 0.462 nan 8.360 nan 0.000 0.477 271 A N 0.688 123.354 122.820 -0.257 0.000 2.019 271 A HA -0.157 4.163 4.320 0.000 0.000 0.219 271 A C 1.601 179.111 177.584 -0.124 0.000 1.164 271 A CA 1.605 53.557 52.037 -0.142 0.000 0.644 271 A CB -0.037 18.901 19.000 -0.104 0.000 0.805 271 A HN 0.285 nan 8.150 nan 0.000 0.449 272 D N -0.958 119.347 120.400 -0.157 0.000 2.670 272 D HA 0.159 4.799 4.640 0.000 0.000 0.255 272 D C -0.223 176.052 176.300 -0.041 0.000 1.286 272 D CA -0.199 53.749 54.000 -0.088 0.000 0.830 272 D CB -0.208 40.546 40.800 -0.077 0.000 1.065 272 D HN 0.033 nan 8.370 nan 0.000 0.486 273 K N 0.712 121.087 120.400 -0.042 0.000 3.035 273 K HA -0.262 4.058 4.320 0.000 0.000 0.262 273 K C -0.534 176.253 176.600 0.312 0.000 1.024 273 K CA 0.447 56.850 56.287 0.194 0.000 0.748 273 K CB -2.591 30.039 32.500 0.215 0.000 1.247 273 K HN 0.506 nan 8.250 nan 0.000 0.482 274 Y N -1.506 118.894 120.300 0.166 0.000 3.108 274 Y HA -0.308 4.242 4.550 0.000 0.000 0.208 274 Y C 1.062 177.151 175.900 0.315 0.000 1.245 274 Y CA 1.230 59.403 58.100 0.121 0.000 1.171 274 Y CB -1.734 36.732 38.460 0.010 0.000 1.331 274 Y HN 0.347 nan 8.280 nan 0.000 0.534 275 R N 1.250 121.915 120.500 0.274 0.000 2.585 275 R HA 0.270 4.610 4.340 0.000 0.000 0.275 275 R C 0.146 176.457 176.300 0.019 0.000 1.018 275 R CA -0.281 55.942 56.100 0.204 0.000 1.072 275 R CB 0.345 30.679 30.300 0.056 0.000 0.953 275 R HN 0.516 nan 8.270 nan 0.000 0.419 276 L N 4.573 125.649 121.223 -0.246 0.000 2.292 276 L HA 0.429 4.769 4.340 0.000 0.000 0.284 276 L C -0.666 175.938 176.870 -0.443 0.000 1.065 276 L CA -0.095 54.331 54.840 -0.691 0.000 0.806 276 L CB 1.452 42.559 42.059 -1.586 0.000 1.175 276 L HN 0.952 nan 8.230 nan 0.000 0.431 277 T N 0.936 115.255 114.554 -0.391 0.000 2.843 277 T HA 0.717 5.067 4.350 0.000 0.000 0.302 277 T C -1.088 173.559 174.700 -0.088 0.000 1.232 277 T CA -0.587 61.340 62.100 -0.287 0.000 1.009 277 T CB 1.769 70.508 68.868 -0.216 0.000 1.254 277 T HN 0.771 nan 8.240 nan 0.000 0.504 278 Y N -1.866 118.407 120.300 -0.045 0.000 2.687 278 Y HA 0.767 5.317 4.550 0.000 0.000 0.338 278 Y C 0.570 176.510 175.900 0.067 0.000 1.189 278 Y CA -0.988 57.138 58.100 0.043 0.000 1.097 278 Y CB 0.590 39.160 38.460 0.183 0.000 1.342 278 Y HN 0.812 nan 8.280 nan 0.000 0.461 279 A N 1.437 124.412 122.820 0.257 0.000 1.898 279 A HA 0.362 4.683 4.320 0.000 0.000 0.214 279 A C -0.135 177.747 177.584 0.498 0.000 1.183 279 A CA 2.013 54.207 52.037 0.262 0.000 0.622 279 A CB -0.508 18.640 19.000 0.247 0.000 0.824 279 A HN 1.269 nan 8.150 nan 0.000 0.444 280 Y N -5.477 115.112 120.300 0.482 0.000 2.702 280 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 280 Y C -0.960 175.171 175.900 0.386 0.000 1.203 280 Y CA -2.471 55.909 58.100 0.467 0.000 1.072 280 Y CB 0.092 38.698 38.460 0.243 0.000 1.327 280 Y HN 0.079 nan 8.280 nan 0.000 0.456 281 F N 3.003 123.147 119.950 0.325 0.000 2.502 281 F HA 0.600 5.127 4.527 0.000 0.000 0.371 281 F C 0.824 176.659 175.800 0.058 0.000 1.083 281 F CA -0.147 57.818 58.000 -0.060 0.000 1.174 281 F CB 1.248 40.256 39.000 0.014 0.000 1.096 281 F HN 0.812 nan 8.300 nan 0.000 0.545 282 A N 4.560 127.002 122.820 -0.630 0.000 2.169 282 A HA 0.534 4.854 4.320 0.000 0.000 0.212 282 A C 1.121 178.294 177.584 -0.686 0.000 1.153 282 A CA 0.730 52.535 52.037 -0.387 0.000 0.756 282 A CB -1.142 17.748 19.000 -0.183 0.000 0.813 282 A HN 1.662 nan 8.150 nan 0.000 0.471 283 G N -3.180 104.594 108.800 -1.709 0.000 2.381 283 G HA2 0.537 4.497 3.960 0.000 0.000 0.672 283 G HA3 0.537 4.497 3.960 0.000 0.000 0.672 283 G C -0.030 174.482 174.900 -0.647 0.000 1.324 283 G CA -0.271 44.137 45.100 -1.153 0.000 0.975 283 G HN 2.244 nan 8.290 nan 0.000 0.593 284 G N -0.691 108.035 108.800 -0.123 0.000 2.306 284 G HA2 0.548 4.508 3.960 0.000 0.000 0.340 284 G HA3 0.548 4.508 3.960 0.000 0.000 0.340 284 G C 0.133 175.092 174.900 0.099 0.000 1.630 284 G CA 0.679 45.772 45.100 -0.011 0.000 0.937 284 G HN 1.736 nan 8.290 nan 0.000 0.693 285 D N 0.038 120.442 120.400 0.006 0.000 2.378 285 D HA 0.128 4.768 4.640 0.000 0.000 0.227 285 D C 1.830 178.131 176.300 0.001 0.000 1.012 285 D CA 1.046 55.071 54.000 0.041 0.000 0.905 285 D CB 0.132 40.947 40.800 0.026 0.000 0.895 285 D HN 0.787 nan 8.370 nan 0.000 0.532 286 A N 0.282 123.041 122.820 -0.102 0.000 2.081 286 A HA 0.500 4.821 4.320 0.000 0.000 0.214 286 A C 1.347 179.096 177.584 0.276 0.000 1.158 286 A CA 0.723 52.633 52.037 -0.212 0.000 0.724 286 A CB -0.345 18.371 19.000 -0.475 0.000 0.826 286 A HN 0.605 nan 8.150 nan 0.000 0.463 287 G N -0.594 108.376 108.800 0.283 0.000 2.690 287 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 287 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 287 G C -0.802 174.086 174.900 -0.021 0.000 1.277 287 G CA -0.100 45.106 45.100 0.178 0.000 0.799 287 G HN 0.409 nan 8.290 nan 0.000 0.613 288 D N 0.846 120.911 120.400 -0.559 0.000 2.522 288 D HA 0.601 5.241 4.640 0.000 0.000 0.218 288 D C 1.389 177.512 176.300 -0.296 0.000 1.149 288 D CA 0.757 54.274 54.000 -0.806 0.000 0.981 288 D CB 0.379 40.331 40.800 -1.414 0.000 1.041 288 D HN 0.922 nan 8.370 nan 0.000 0.518 289 A N 2.958 125.508 122.820 -0.449 0.000 2.066 289 A HA -0.088 4.232 4.320 0.000 0.000 0.218 289 A C 1.497 179.011 177.584 -0.115 0.000 1.157 289 A CA 0.549 52.184 52.037 -0.669 0.000 0.670 289 A CB -0.540 17.297 19.000 -1.938 0.000 0.804 289 A HN 0.507 nan 8.150 nan 0.000 0.453 290 F N 0.091 120.037 119.950 -0.008 0.000 2.546 290 F HA -0.020 4.507 4.527 0.000 0.000 0.298 290 F C 1.598 177.566 175.800 0.279 0.000 1.120 290 F CA 0.855 59.007 58.000 0.253 0.000 1.456 290 F CB -0.638 38.455 39.000 0.154 0.000 1.088 290 F HN 0.309 nan 8.300 nan 0.000 0.572 291 D N -0.472 120.142 120.400 0.357 0.000 2.340 291 D HA 0.291 4.931 4.640 0.000 0.000 0.220 291 D C 0.924 177.312 176.300 0.147 0.000 1.039 291 D CA 0.915 55.060 54.000 0.241 0.000 0.866 291 D CB 0.106 41.010 40.800 0.172 0.000 0.913 291 D HN 0.252 nan 8.370 nan 0.000 0.523 292 G N -0.357 108.541 108.800 0.163 0.000 2.699 292 G HA2 -0.076 3.885 3.960 0.000 0.000 0.686 292 G HA3 -0.076 3.885 3.960 0.000 0.000 0.686 292 G C -1.045 173.935 174.900 0.134 0.000 1.301 292 G CA -0.553 44.624 45.100 0.127 0.000 0.816 292 G HN 0.165 nan 8.290 nan 0.000 0.595 293 F N 0.547 120.421 119.950 -0.126 0.000 2.574 293 F HA 0.562 5.089 4.527 0.000 0.000 0.313 293 F C -0.487 175.100 175.800 -0.354 0.000 1.130 293 F CA -1.105 56.688 58.000 -0.344 0.000 0.936 293 F CB 1.986 40.574 39.000 -0.686 0.000 1.219 293 F HN 0.428 nan 8.300 nan 0.000 0.445 294 D N 6.205 126.116 120.400 -0.816 0.000 2.455 294 D HA 0.123 4.763 4.640 0.000 0.000 0.234 294 D C 0.640 176.649 176.300 -0.485 0.000 1.224 294 D CA 0.462 54.175 54.000 -0.479 0.000 0.999 294 D CB -0.076 40.489 40.800 -0.392 0.000 1.072 294 D HN 0.378 nan 8.370 nan 0.000 0.514 295 F N 0.995 120.920 119.950 -0.042 0.000 2.451 295 F HA 0.086 4.614 4.527 0.000 0.000 0.299 295 F C 2.306 178.128 175.800 0.038 0.000 1.101 295 F CA 0.693 58.748 58.000 0.092 0.000 1.436 295 F CB -0.000 39.077 39.000 0.129 0.000 1.074 295 F HN 0.530 nan 8.300 nan 0.000 0.553 296 G N -0.418 108.466 108.800 0.140 0.000 2.157 296 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 296 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 296 G C 0.865 175.830 174.900 0.109 0.000 0.982 296 G CA 0.446 45.601 45.100 0.091 0.000 0.650 296 G HN 0.326 nan 8.290 nan 0.000 0.527 297 D N 0.499 120.985 120.400 0.142 0.000 2.084 297 D HA 0.296 4.936 4.640 0.000 0.000 0.199 297 D C 1.524 177.878 176.300 0.090 0.000 0.981 297 D CA 1.701 55.766 54.000 0.109 0.000 0.841 297 D CB -0.045 40.814 40.800 0.099 0.000 0.997 297 D HN 0.992 nan 8.370 nan 0.000 0.454 298 A N 0.131 123.014 122.820 0.105 0.000 2.386 298 A HA 0.487 4.807 4.320 0.000 0.000 0.311 298 A C -2.223 175.421 177.584 0.100 0.000 1.068 298 A CA -1.279 50.818 52.037 0.100 0.000 0.743 298 A CB 1.838 20.913 19.000 0.124 0.000 1.258 298 A HN -0.197 nan 8.150 nan 0.000 0.429 299 P HA -0.092 nan 4.420 nan 0.000 0.231 299 P C 0.642 177.974 177.300 0.052 0.000 1.154 299 P CA 1.779 64.905 63.100 0.044 0.000 0.762 299 P CB 0.114 31.828 31.700 0.024 0.000 0.790 300 S N -3.376 112.393 115.700 0.114 0.000 2.843 300 S HA 0.504 4.974 4.470 0.000 0.000 0.249 300 S C 1.381 176.141 174.600 0.266 0.000 1.047 300 S CA -0.019 58.267 58.200 0.144 0.000 1.042 300 S CB -0.052 63.233 63.200 0.142 0.000 0.936 300 S HN 0.042 nan 8.310 nan 0.000 0.531 301 A N 2.488 125.435 122.820 0.211 0.000 1.930 301 A HA -0.006 4.314 4.320 0.000 0.000 0.217 301 A C 2.117 179.831 177.584 0.215 0.000 1.175 301 A CA 1.747 53.935 52.037 0.251 0.000 0.627 301 A CB -0.589 18.550 19.000 0.231 0.000 0.815 301 A HN 0.492 nan 8.150 nan 0.000 0.443 302 K N -0.488 119.979 120.400 0.111 0.000 2.009 302 K HA -0.166 4.154 4.320 0.000 0.000 0.210 302 K C 1.644 178.292 176.600 0.080 0.000 1.049 302 K CA 1.955 58.278 56.287 0.060 0.000 0.929 302 K CB -0.728 31.775 32.500 0.005 0.000 0.714 302 K HN 0.345 nan 8.250 nan 0.000 0.440 303 F N -0.018 119.880 119.950 -0.087 0.000 2.120 303 F HA -0.138 4.389 4.527 0.000 0.000 0.300 303 F C 1.404 177.063 175.800 -0.235 0.000 1.095 303 F CA 1.547 59.418 58.000 -0.215 0.000 1.249 303 F CB -0.263 38.501 39.000 -0.393 0.000 0.995 303 F HN 0.043 nan 8.300 nan 0.000 0.480 304 F N 0.032 119.953 119.950 -0.047 0.000 2.811 304 F HA 0.082 4.609 4.527 0.000 0.000 0.301 304 F C 2.005 177.703 175.800 -0.170 0.000 1.151 304 F CA 1.011 58.912 58.000 -0.166 0.000 1.412 304 F CB -0.860 38.140 39.000 -0.000 0.000 1.113 304 F HN 0.066 nan 8.300 nan 0.000 0.579 305 T N -3.406 111.175 114.554 0.045 0.000 3.228 305 T HA 0.210 4.560 4.350 0.000 0.000 0.278 305 T C 0.472 175.101 174.700 -0.119 0.000 1.014 305 T CA -0.192 61.916 62.100 0.013 0.000 0.904 305 T CB -0.650 68.372 68.868 0.256 0.000 1.110 305 T HN 0.041 nan 8.240 nan 0.000 0.541 306 S N 0.309 115.901 115.700 -0.180 0.000 2.586 306 S HA 0.434 4.904 4.470 0.000 0.000 0.274 306 S C 0.256 174.694 174.600 -0.271 0.000 1.281 306 S CA -0.540 57.588 58.200 -0.119 0.000 1.035 306 S CB 1.025 64.163 63.200 -0.103 0.000 0.962 306 S HN 0.437 nan 8.310 nan 0.000 0.512 307 H N 0.565 119.676 119.070 0.069 0.000 2.557 307 H HA 0.317 4.873 4.556 0.000 0.000 0.281 307 H C 0.591 175.792 175.328 -0.210 0.000 0.990 307 H CA 0.085 56.090 56.048 -0.072 0.000 1.278 307 H CB -0.125 29.504 29.762 -0.223 0.000 1.451 307 H HN 0.576 nan 8.280 nan 0.000 0.516 308 N N 1.032 119.682 118.700 -0.083 0.000 2.294 308 N HA -0.017 4.723 4.740 0.000 0.000 0.263 308 N C 1.254 176.611 175.510 -0.256 0.000 1.281 308 N CA 1.473 54.332 53.050 -0.318 0.000 0.846 308 N CB 0.313 38.464 38.487 -0.560 0.000 1.061 308 N HN 0.700 nan 8.380 nan 0.000 0.478 309 G N 2.733 111.376 108.800 -0.262 0.000 2.241 309 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 309 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 309 G C 0.198 175.051 174.900 -0.079 0.000 0.998 309 G CA 0.192 45.195 45.100 -0.161 0.000 0.621 309 G HN 0.540 nan 8.290 nan 0.000 0.519 310 M N 1.474 121.042 119.600 -0.054 0.000 2.245 310 M HA 0.314 4.794 4.480 0.000 0.000 0.344 310 M C 0.987 177.411 176.300 0.207 0.000 1.170 310 M CA 0.185 55.524 55.300 0.065 0.000 1.135 310 M CB 0.381 33.050 32.600 0.114 0.000 1.574 310 M HN 0.385 nan 8.290 nan 0.000 0.452 311 Q N 0.695 120.622 119.800 0.212 0.000 2.317 311 Q HA 0.357 4.697 4.340 0.000 0.000 0.229 311 Q C -0.841 175.398 176.000 0.400 0.000 0.984 311 Q CA -0.418 55.570 55.803 0.309 0.000 0.911 311 Q CB 0.937 29.786 28.738 0.185 0.000 1.217 311 Q HN 0.504 nan 8.270 nan 0.000 0.501 312 F N 0.237 120.359 119.950 0.286 0.000 2.389 312 F HA 0.230 4.757 4.527 0.000 0.000 0.337 312 F C -0.266 175.642 175.800 0.181 0.000 1.112 312 F CA 0.281 58.275 58.000 -0.010 0.000 1.192 312 F CB 1.108 40.019 39.000 -0.147 0.000 1.185 312 F HN 0.271 nan 8.300 nan 0.000 0.552 313 S N 1.828 117.242 115.700 -0.477 0.000 2.547 313 S HA 0.612 5.082 4.470 0.000 0.000 0.281 313 S C -0.759 173.723 174.600 -0.197 0.000 1.118 313 S CA -0.722 57.401 58.200 -0.128 0.000 0.947 313 S CB 1.785 64.923 63.200 -0.104 0.000 1.053 313 S HN 0.788 nan 8.310 nan 0.000 0.482 314 T N -0.552 114.052 114.554 0.084 0.000 2.916 314 T HA 0.485 4.835 4.350 0.000 0.000 0.292 314 T C 1.340 176.071 174.700 0.052 0.000 1.064 314 T CA -1.052 61.093 62.100 0.075 0.000 1.011 314 T CB 0.866 69.857 68.868 0.205 0.000 1.152 314 T HN 0.844 nan 8.240 nan 0.000 0.510 315 W N 1.890 123.250 121.300 0.098 0.000 2.331 315 W HA -0.134 4.526 4.660 0.000 0.000 0.291 315 W C 0.347 176.899 176.519 0.055 0.000 1.214 315 W CA 1.814 59.200 57.345 0.069 0.000 1.228 315 W CB -0.791 28.712 29.460 0.072 0.000 1.135 315 W HN 0.759 nan 8.180 nan 0.000 0.537 316 D N -0.189 119.721 120.400 -0.816 0.000 2.342 316 D HA 0.028 4.668 4.640 0.000 0.000 0.221 316 D C -0.515 175.531 176.300 -0.423 0.000 1.101 316 D CA -0.116 53.383 54.000 -0.834 0.000 0.837 316 D CB -0.992 38.870 40.800 -1.562 0.000 0.938 316 D HN 0.316 nan 8.370 nan 0.000 0.508 317 N N 0.568 119.091 118.700 -0.294 0.000 2.839 317 N HA -0.000 4.740 4.740 0.000 0.000 0.230 317 N C -1.734 173.637 175.510 -0.231 0.000 1.388 317 N CA -0.358 52.470 53.050 -0.371 0.000 0.747 317 N CB 0.730 38.792 38.487 -0.708 0.000 1.411 317 N HN -0.113 nan 8.380 nan 0.000 0.556 318 D N 1.395 121.705 120.400 -0.151 0.000 2.338 318 D HA 0.141 4.781 4.640 0.000 0.000 0.255 318 D C -0.411 175.838 176.300 -0.086 0.000 1.237 318 D CA 0.270 54.225 54.000 -0.076 0.000 0.883 318 D CB 0.559 41.335 40.800 -0.041 0.000 1.087 318 D HN 0.554 nan 8.370 nan 0.000 0.485 319 N N 2.362 121.033 118.700 -0.049 0.000 2.299 319 N HA 0.093 4.833 4.740 0.000 0.000 0.246 319 N C -0.770 174.752 175.510 0.020 0.000 1.254 319 N CA -0.571 52.464 53.050 -0.025 0.000 0.879 319 N CB 0.665 39.144 38.487 -0.013 0.000 1.214 319 N HN 0.428 nan 8.380 nan 0.000 0.510 320 D N -0.269 120.149 120.400 0.030 0.000 2.440 320 D HA 0.155 4.795 4.640 0.000 0.000 0.269 320 D C 0.435 176.776 176.300 0.070 0.000 1.249 320 D CA -0.290 53.746 54.000 0.060 0.000 1.055 320 D CB 0.736 41.586 40.800 0.084 0.000 1.104 320 D HN -0.283 nan 8.370 nan 0.000 0.561 321 K N -0.802 119.654 120.400 0.094 0.000 2.681 321 K HA 0.225 4.545 4.320 0.000 0.000 0.211 321 K C -0.962 175.720 176.600 0.136 0.000 1.075 321 K CA -0.497 55.858 56.287 0.113 0.000 1.141 321 K CB -0.507 32.084 32.500 0.152 0.000 0.896 321 K HN 0.370 nan 8.250 nan 0.000 0.470 322 F N 0.843 120.746 119.950 -0.077 0.000 2.520 322 F HA 0.249 4.776 4.527 0.000 0.000 0.322 322 F C 1.455 177.204 175.800 -0.085 0.000 1.103 322 F CA -1.665 56.262 58.000 -0.123 0.000 0.926 322 F CB 1.712 40.627 39.000 -0.141 0.000 1.154 322 F HN 0.048 nan 8.300 nan 0.000 0.453 323 E N 2.635 122.536 120.200 -0.499 0.000 2.209 323 E HA -0.012 4.338 4.350 0.000 0.000 0.196 323 E C 0.893 177.046 176.600 -0.745 0.000 0.993 323 E CA 0.908 57.002 56.400 -0.511 0.000 0.819 323 E CB 0.005 29.474 29.700 -0.385 0.000 0.745 323 E HN 0.865 nan 8.360 nan 0.000 0.477 324 G N 0.034 107.836 108.800 -1.663 0.000 2.531 324 G HA2 0.098 4.058 3.960 0.000 0.000 0.281 324 G HA3 0.098 4.058 3.960 0.000 0.000 0.281 324 G C -0.640 174.043 174.900 -0.362 0.000 1.382 324 G CA -0.559 43.921 45.100 -1.034 0.000 1.045 324 G HN 0.216 nan 8.290 nan 0.000 0.533 325 N N -1.048 117.635 118.700 -0.028 0.000 2.621 325 N HA 0.204 4.944 4.740 0.000 0.000 0.237 325 N C 1.095 176.719 175.510 0.190 0.000 0.997 325 N CA -0.791 52.318 53.050 0.098 0.000 0.918 325 N CB 0.619 39.157 38.487 0.085 0.000 1.122 325 N HN 0.322 nan 8.380 nan 0.000 0.510 326 c N 2.138 120.873 118.600 0.225 0.000 2.393 326 c HA -0.187 4.383 4.570 0.000 0.000 0.276 326 c C 2.797 176.935 174.090 0.081 0.000 1.215 326 c CA 1.373 57.761 56.329 0.098 0.000 1.743 326 c CB -1.243 41.286 42.510 0.031 0.000 2.044 326 c HN 0.907 nan 8.230 nan 0.000 0.464 327 A N -0.125 122.751 122.820 0.092 0.000 1.948 327 A HA -0.274 4.046 4.320 0.000 0.000 0.220 327 A C 2.085 179.780 177.584 0.184 0.000 1.177 327 A CA 2.180 54.285 52.037 0.113 0.000 0.636 327 A CB -0.670 18.373 19.000 0.073 0.000 0.815 327 A HN 0.767 nan 8.150 nan 0.000 0.449 328 E N -0.647 119.673 120.200 0.201 0.000 2.112 328 E HA -0.172 4.178 4.350 0.000 0.000 0.190 328 E C 2.168 178.859 176.600 0.151 0.000 0.979 328 E CA 0.899 57.423 56.400 0.207 0.000 0.814 328 E CB -0.100 29.728 29.700 0.213 0.000 0.762 328 E HN 0.778 nan 8.360 nan 0.000 0.460 329 Q N 0.226 120.115 119.800 0.148 0.000 2.016 329 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 329 Q C 1.512 177.621 176.000 0.181 0.000 0.978 329 Q CA 1.327 57.230 55.803 0.166 0.000 0.833 329 Q CB 0.073 28.890 28.738 0.132 0.000 0.895 329 Q HN 0.268 nan 8.270 nan 0.000 0.427 330 D N -0.599 119.898 120.400 0.161 0.000 2.347 330 D HA 0.031 4.671 4.640 0.000 0.000 0.215 330 D C 0.499 176.927 176.300 0.214 0.000 0.976 330 D CA 0.864 54.996 54.000 0.220 0.000 0.884 330 D CB 0.243 41.190 40.800 0.246 0.000 0.915 330 D HN 0.409 nan 8.370 nan 0.000 0.526 331 G N 1.550 110.459 108.800 0.182 0.000 2.333 331 G HA2 -0.201 3.759 3.960 0.000 0.000 0.296 331 G HA3 -0.201 3.759 3.960 0.000 0.000 0.296 331 G C 0.240 175.257 174.900 0.195 0.000 1.059 331 G CA 0.743 45.942 45.100 0.165 0.000 1.050 331 G HN 0.516 nan 8.290 nan 0.000 0.508 332 S N -1.622 114.217 115.700 0.232 0.000 2.727 332 S HA 0.898 5.368 4.470 0.000 0.000 0.278 332 S C -0.108 174.567 174.600 0.124 0.000 1.186 332 S CA 0.004 58.353 58.200 0.248 0.000 0.836 332 S CB 1.657 64.979 63.200 0.203 0.000 1.186 332 S HN 1.828 nan 8.310 nan 0.000 0.499 333 G N 0.011 108.742 108.800 -0.115 0.000 2.470 333 G HA2 0.632 4.592 3.960 0.000 0.000 0.320 333 G HA3 0.632 4.592 3.960 0.000 0.000 0.320 333 G C -1.429 173.024 174.900 -0.746 0.000 1.245 333 G CA -0.645 43.920 45.100 -0.892 0.000 0.935 333 G HN 0.704 nan 8.290 nan 0.000 0.476 334 W N 2.643 122.972 121.300 -1.619 0.000 2.986 334 W HA 0.272 4.932 4.660 0.000 0.000 0.345 334 W C -1.404 174.404 176.519 -1.186 0.000 1.191 334 W CA -1.220 55.381 57.345 -1.240 0.000 1.170 334 W CB 1.061 30.364 29.460 -0.261 0.000 1.438 334 W HN 0.446 nan 8.180 nan 0.000 0.567 335 W N 5.101 125.928 121.300 -0.788 0.000 2.247 335 W HA 0.233 4.893 4.660 0.000 0.000 0.394 335 W C -0.032 176.513 176.519 0.043 0.000 0.939 335 W CA -0.237 56.908 57.345 -0.334 0.000 1.548 335 W CB -0.074 29.185 29.460 -0.335 0.000 1.610 335 W HN -0.124 nan 8.180 nan 0.000 0.336 336 M N 1.868 121.573 119.600 0.176 0.000 2.249 336 M HA 0.062 4.542 4.480 0.000 0.000 0.351 336 M C 0.961 177.326 176.300 0.108 0.000 1.180 336 M CA 0.129 55.557 55.300 0.215 0.000 1.127 336 M CB 1.180 33.846 32.600 0.112 0.000 1.546 336 M HN 0.274 nan 8.290 nan 0.000 0.461 337 N N 2.259 120.981 118.700 0.037 0.000 2.604 337 N HA 0.192 4.932 4.740 0.000 0.000 0.234 337 N C -0.390 175.114 175.510 -0.009 0.000 1.064 337 N CA 0.664 53.705 53.050 -0.015 0.000 1.202 337 N CB 0.710 39.129 38.487 -0.113 0.000 1.575 337 N HN 0.644 nan 8.380 nan 0.000 0.619 338 K N -0.061 120.287 120.400 -0.088 0.000 3.438 338 K HA 0.316 4.636 4.320 0.000 0.000 0.171 338 K C -0.918 175.462 176.600 -0.367 0.000 1.154 338 K CA -0.188 55.939 56.287 -0.268 0.000 0.728 338 K CB -0.571 31.758 32.500 -0.285 0.000 0.956 338 K HN 0.295 nan 8.250 nan 0.000 0.529 339 c N -0.080 118.268 118.600 -0.420 0.000 2.683 339 c HA 0.362 4.932 4.570 0.000 0.000 0.491 339 c C 0.032 174.048 174.090 -0.123 0.000 1.342 339 c CA 0.213 56.336 56.329 -0.343 0.000 2.476 339 c CB -0.136 42.067 42.510 -0.512 0.000 3.150 339 c HN 0.887 nan 8.230 nan 0.000 0.551 340 H N -2.558 116.482 119.070 -0.050 0.000 3.003 340 H HA 0.682 5.238 4.556 0.000 0.000 0.327 340 H C -0.340 175.177 175.328 0.316 0.000 1.353 340 H CA -0.016 56.149 56.048 0.195 0.000 1.142 340 H CB 0.750 30.680 29.762 0.280 0.000 1.864 340 H HN -0.089 nan 8.280 nan 0.000 0.529 341 A N 0.576 123.886 122.820 0.818 0.000 2.140 341 A HA 0.595 4.915 4.320 0.000 0.000 0.199 341 A C 0.826 178.592 177.584 0.305 0.000 1.416 341 A CA 0.468 52.856 52.037 0.585 0.000 1.018 341 A CB 0.118 19.348 19.000 0.383 0.000 1.117 341 A HN 1.097 nan 8.150 nan 0.000 0.480 342 G N -0.664 108.342 108.800 0.345 0.000 2.626 342 G HA2 0.517 4.477 3.960 0.000 0.000 0.304 342 G HA3 0.517 4.477 3.960 0.000 0.000 0.304 342 G C -1.184 173.805 174.900 0.149 0.000 1.385 342 G CA -0.117 45.022 45.100 0.064 0.000 0.957 342 G HN 0.335 nan 8.290 nan 0.000 0.504 343 H N 4.241 123.149 119.070 -0.271 0.000 2.429 343 H HA 0.183 4.739 4.556 0.000 0.000 0.231 343 H C 0.550 175.380 175.328 -0.832 0.000 1.416 343 H CA -0.590 54.842 56.048 -1.026 0.000 1.443 343 H CB 0.682 29.764 29.762 -1.133 0.000 1.591 343 H HN 0.384 nan 8.280 nan 0.000 0.507 344 L N 1.120 121.824 121.223 -0.865 0.000 2.362 344 L HA -0.063 4.277 4.340 0.000 0.000 0.219 344 L C 0.945 177.512 176.870 -0.506 0.000 1.134 344 L CA 0.531 55.120 54.840 -0.418 0.000 0.807 344 L CB -0.189 41.886 42.059 0.027 0.000 0.927 344 L HN 0.430 nan 8.230 nan 0.000 0.447 345 N N 0.490 118.744 118.700 -0.744 0.000 2.276 345 N HA 0.104 4.844 4.740 0.000 0.000 0.212 345 N C 0.785 175.909 175.510 -0.643 0.000 1.127 345 N CA 0.114 52.878 53.050 -0.476 0.000 0.834 345 N CB 0.385 38.925 38.487 0.088 0.000 1.014 345 N HN 0.186 nan 8.380 nan 0.000 0.491 346 G N -0.439 107.772 108.800 -0.983 0.000 2.611 346 G HA2 0.255 4.215 3.960 0.000 0.000 0.273 346 G HA3 0.255 4.215 3.960 0.000 0.000 0.273 346 G C -0.017 174.652 174.900 -0.385 0.000 1.305 346 G CA -0.392 44.227 45.100 -0.803 0.000 1.010 346 G HN 0.009 nan 8.290 nan 0.000 0.509 347 V N 0.050 119.797 119.914 -0.278 0.000 2.655 347 V HA 0.008 4.128 4.120 0.000 0.000 0.300 347 V C -0.191 175.636 176.094 -0.445 0.000 1.044 347 V CA -0.015 62.083 62.300 -0.337 0.000 1.095 347 V CB 0.683 32.229 31.823 -0.462 0.000 0.952 347 V HN 0.496 nan 8.190 nan 0.000 0.485 348 Y N 5.912 125.957 120.300 -0.425 0.000 2.539 348 Y HA 0.323 4.873 4.550 0.000 0.000 0.352 348 Y C -0.399 175.292 175.900 -0.349 0.000 1.004 348 Y CA -0.289 57.642 58.100 -0.281 0.000 1.278 348 Y CB 0.125 38.509 38.460 -0.127 0.000 1.136 348 Y HN 0.566 nan 8.280 nan 0.000 0.528 349 Y N 4.439 124.541 120.300 -0.331 0.000 2.385 349 Y HA 0.235 4.785 4.550 0.000 0.000 0.341 349 Y C 0.377 176.076 175.900 -0.335 0.000 0.965 349 Y CA -0.837 57.098 58.100 -0.275 0.000 1.180 349 Y CB 0.722 38.958 38.460 -0.374 0.000 1.139 349 Y HN 0.537 nan 8.280 nan 0.000 0.502 350 Q N 1.463 121.225 119.800 -0.063 0.000 2.386 350 Q HA 0.323 4.663 4.340 0.000 0.000 0.282 350 Q C 1.278 176.804 176.000 -0.790 0.000 1.050 350 Q CA 1.727 57.359 55.803 -0.285 0.000 0.918 350 Q CB 0.505 29.218 28.738 -0.041 0.000 1.266 350 Q HN 0.953 nan 8.270 nan 0.000 0.423 351 G N 1.579 109.328 108.800 -1.752 0.000 2.396 351 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 351 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 351 G C 0.900 174.800 174.900 -1.667 0.000 1.069 351 G CA 0.620 44.880 45.100 -1.400 0.000 0.633 351 G HN 1.792 nan 8.290 nan 0.000 0.517 352 G N -1.628 106.333 108.800 -1.399 0.000 2.527 352 G HA2 0.039 3.999 3.960 0.000 0.000 0.218 352 G HA3 0.039 3.999 3.960 0.000 0.000 0.218 352 G C 0.964 175.597 174.900 -0.445 0.000 1.177 352 G CA 1.337 45.890 45.100 -0.912 0.000 0.695 352 G HN 2.406 nan 8.290 nan 0.000 0.517 353 T N 0.184 114.605 114.554 -0.221 0.000 2.869 353 T HA 0.651 5.001 4.350 0.000 0.000 0.295 353 T C -0.316 174.406 174.700 0.037 0.000 0.987 353 T CA 0.477 62.592 62.100 0.025 0.000 1.109 353 T CB 1.601 70.497 68.868 0.047 0.000 0.932 353 T HN 1.763 nan 8.240 nan 0.000 0.518 354 Y N -0.097 120.106 120.300 -0.161 0.000 2.670 354 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 354 Y C -0.567 175.219 175.900 -0.190 0.000 1.185 354 Y CA -1.337 56.586 58.100 -0.296 0.000 1.053 354 Y CB 0.891 38.866 38.460 -0.810 0.000 1.298 354 Y HN 0.914 nan 8.280 nan 0.000 0.459 355 S N 0.239 115.720 115.700 -0.364 0.000 2.811 355 S HA 0.403 4.873 4.470 0.000 0.000 0.311 355 S C 0.387 174.622 174.600 -0.608 0.000 1.152 355 S CA -0.713 57.056 58.200 -0.719 0.000 0.864 355 S CB 1.918 64.793 63.200 -0.542 0.000 1.226 355 S HN 0.903 nan 8.310 nan 0.000 0.541 356 K N -0.116 119.762 120.400 -0.872 0.000 2.280 356 K HA -0.042 4.278 4.320 0.000 0.000 0.202 356 K C 1.971 178.477 176.600 -0.157 0.000 1.047 356 K CA 1.161 57.202 56.287 -0.410 0.000 0.942 356 K CB -0.739 31.523 32.500 -0.395 0.000 0.739 356 K HN 0.655 nan 8.250 nan 0.000 0.457 357 A N 0.390 123.100 122.820 -0.185 0.000 1.873 357 A HA -0.099 4.221 4.320 0.000 0.000 0.215 357 A C 2.057 179.637 177.584 -0.006 0.000 1.186 357 A CA 1.767 53.750 52.037 -0.089 0.000 0.616 357 A CB -0.506 18.430 19.000 -0.106 0.000 0.823 357 A HN 0.309 nan 8.150 nan 0.000 0.442 358 S N -0.151 115.563 115.700 0.023 0.000 2.440 358 S HA -0.062 4.408 4.470 0.000 0.000 0.238 358 S C 1.082 175.809 174.600 0.211 0.000 1.010 358 S CA 1.251 59.527 58.200 0.127 0.000 0.972 358 S CB -0.647 62.623 63.200 0.116 0.000 0.774 358 S HN 0.858 nan 8.310 nan 0.000 0.501 359 T N -0.799 113.874 114.554 0.198 0.000 2.895 359 T HA 0.469 4.819 4.350 0.000 0.000 0.283 359 T C -2.374 172.399 174.700 0.121 0.000 1.014 359 T CA -1.999 60.232 62.100 0.218 0.000 1.037 359 T CB 1.698 70.751 68.868 0.309 0.000 1.006 359 T HN -0.193 nan 8.240 nan 0.000 0.468 360 P HA 0.048 nan 4.420 nan 0.000 0.216 360 P C 0.855 178.179 177.300 0.039 0.000 1.153 360 P CA 0.766 63.905 63.100 0.065 0.000 0.844 360 P CB 0.030 31.772 31.700 0.069 0.000 0.787 361 N N -1.630 117.108 118.700 0.063 0.000 2.415 361 N HA 0.142 4.882 4.740 0.000 0.000 0.176 361 N C 1.150 176.521 175.510 -0.231 0.000 1.042 361 N CA 1.139 54.179 53.050 -0.018 0.000 0.902 361 N CB -0.404 38.187 38.487 0.173 0.000 0.986 361 N HN 0.108 nan 8.380 nan 0.000 0.447 362 G N -0.933 107.815 108.800 -0.087 0.000 2.132 362 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 362 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 362 G C -0.821 174.055 174.900 -0.040 0.000 1.000 362 G CA -0.284 44.759 45.100 -0.094 0.000 0.693 362 G HN 0.242 nan 8.290 nan 0.000 0.515 363 Y N 1.252 121.688 120.300 0.226 0.000 2.387 363 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 363 Y C 0.523 176.549 175.900 0.209 0.000 1.067 363 Y CA -1.582 56.613 58.100 0.158 0.000 1.114 363 Y CB 1.103 39.597 38.460 0.058 0.000 1.208 363 Y HN 0.274 nan 8.280 nan 0.000 0.458 364 D N 1.224 121.688 120.400 0.107 0.000 2.346 364 D HA -0.034 4.606 4.640 0.000 0.000 0.267 364 D C 0.009 176.487 176.300 0.296 0.000 1.320 364 D CA -0.107 53.863 54.000 -0.050 0.000 0.951 364 D CB -0.171 40.211 40.800 -0.697 0.000 1.079 364 D HN 0.891 nan 8.370 nan 0.000 0.509 365 N N 1.200 120.166 118.700 0.444 0.000 2.187 365 N HA 0.132 4.872 4.740 0.000 0.000 0.212 365 N C 0.878 176.528 175.510 0.234 0.000 1.152 365 N CA -0.874 52.404 53.050 0.380 0.000 0.872 365 N CB 0.623 39.310 38.487 0.334 0.000 1.025 365 N HN 0.313 nan 8.380 nan 0.000 0.514 366 G N 1.032 109.959 108.800 0.213 0.000 2.553 366 G HA2 0.352 4.312 3.960 0.000 0.000 0.278 366 G HA3 0.352 4.312 3.960 0.000 0.000 0.278 366 G C -0.093 174.753 174.900 -0.090 0.000 1.349 366 G CA -0.773 44.327 45.100 -0.001 0.000 1.037 366 G HN 0.227 nan 8.290 nan 0.000 0.508 367 I N 1.188 121.680 120.570 -0.130 0.000 2.243 367 I HA 0.194 4.364 4.170 0.000 0.000 0.297 367 I C -0.185 175.944 176.117 0.020 0.000 1.161 367 I CA -0.017 61.184 61.300 -0.165 0.000 1.298 367 I CB -0.459 37.434 38.000 -0.178 0.000 1.475 367 I HN 0.286 nan 8.210 nan 0.000 0.561 368 I N 2.003 122.619 120.570 0.076 0.000 2.797 368 I HA 0.584 4.754 4.170 0.000 0.000 0.307 368 I C -1.050 175.271 176.117 0.340 0.000 1.033 368 I CA -0.711 60.725 61.300 0.226 0.000 1.071 368 I CB 2.004 40.135 38.000 0.217 0.000 1.255 368 I HN 0.457 nan 8.210 nan 0.000 0.445 369 W N 4.817 126.192 121.300 0.125 0.000 2.451 369 W HA 0.501 5.161 4.660 0.000 0.000 0.285 369 W C 0.361 176.905 176.519 0.042 0.000 1.024 369 W CA -0.370 57.035 57.345 0.101 0.000 1.421 369 W CB 2.227 31.758 29.460 0.118 0.000 1.319 369 W HN 0.994 nan 8.180 nan 0.000 0.366 370 A N 1.994 124.686 122.820 -0.214 0.000 1.940 370 A HA -0.326 3.994 4.320 0.000 0.000 0.221 370 A C 1.932 179.027 177.584 -0.815 0.000 1.190 370 A CA 3.037 54.703 52.037 -0.618 0.000 0.647 370 A CB -0.965 17.442 19.000 -0.989 0.000 0.821 370 A HN 0.619 nan 8.150 nan 0.000 0.457 371 T N -6.509 107.732 114.554 -0.522 0.000 3.163 371 T HA -0.039 4.311 4.350 0.000 0.000 0.260 371 T C 0.988 175.795 174.700 0.178 0.000 1.156 371 T CA 1.221 63.220 62.100 -0.169 0.000 1.072 371 T CB -0.199 68.635 68.868 -0.058 0.000 0.937 371 T HN 0.679 nan 8.240 nan 0.000 0.528 372 W N 0.834 122.142 121.300 0.013 0.000 3.336 372 W HA 0.450 5.110 4.660 0.000 0.000 0.221 372 W C -0.386 176.158 176.519 0.040 0.000 1.086 372 W CA -0.294 57.111 57.345 0.099 0.000 1.457 372 W CB 1.022 30.622 29.460 0.234 0.000 0.756 372 W HN -0.172 nan 8.180 nan 0.000 0.783 373 K N 0.160 120.600 120.400 0.068 0.000 2.509 373 K HA 0.347 4.667 4.320 0.000 0.000 0.266 373 K C -0.566 176.032 176.600 -0.005 0.000 0.987 373 K CA -0.700 55.538 56.287 -0.081 0.000 0.868 373 K CB 1.227 33.758 32.500 0.051 0.000 1.421 373 K HN -0.424 nan 8.250 nan 0.000 0.444 374 T N 1.867 116.429 114.554 0.014 0.000 2.932 374 T HA 0.007 4.357 4.350 0.000 0.000 0.312 374 T C 1.538 176.293 174.700 0.093 0.000 1.071 374 T CA 0.049 62.191 62.100 0.070 0.000 1.128 374 T CB 0.357 69.306 68.868 0.136 0.000 0.984 374 T HN 0.549 nan 8.240 nan 0.000 0.549 375 R N 1.046 121.548 120.500 0.004 0.000 2.303 375 R HA -0.090 4.250 4.340 0.000 0.000 0.225 375 R C 0.590 176.666 176.300 -0.373 0.000 1.114 375 R CA 1.321 57.337 56.100 -0.141 0.000 1.007 375 R CB -0.207 29.928 30.300 -0.275 0.000 0.861 375 R HN 0.716 nan 8.270 nan 0.000 0.471 376 W N -0.190 121.097 121.300 -0.020 0.000 3.194 376 W HA 0.235 4.895 4.660 0.000 0.000 0.408 376 W C -0.557 175.890 176.519 -0.120 0.000 1.072 376 W CA -0.946 56.175 57.345 -0.372 0.000 1.953 376 W CB 0.277 29.515 29.460 -0.370 0.000 1.091 376 W HN -0.013 nan 8.180 nan 0.000 0.699 377 Y N 0.854 121.265 120.300 0.186 0.000 2.338 377 Y HA 0.488 5.038 4.550 0.000 0.000 0.333 377 Y C -0.243 175.852 175.900 0.326 0.000 0.968 377 Y CA -1.303 56.939 58.100 0.236 0.000 1.123 377 Y CB 1.394 39.928 38.460 0.123 0.000 1.165 377 Y HN -0.303 nan 8.280 nan 0.000 0.452 378 S N 6.885 122.559 115.700 -0.044 0.000 2.480 378 S HA 0.533 5.003 4.470 0.000 0.000 0.286 378 S C -0.218 174.320 174.600 -0.103 0.000 1.180 378 S CA -0.885 57.309 58.200 -0.010 0.000 1.075 378 S CB 0.169 63.360 63.200 -0.015 0.000 0.996 378 S HN 0.644 nan 8.310 nan 0.000 0.487 379 M N 3.956 123.561 119.600 0.008 0.000 2.240 379 M HA 0.156 4.636 4.480 0.000 0.000 0.317 379 M C 1.383 177.577 176.300 -0.177 0.000 1.087 379 M CA 0.415 55.726 55.300 0.018 0.000 1.176 379 M CB -0.021 32.603 32.600 0.041 0.000 1.439 379 M HN 0.789 nan 8.290 nan 0.000 0.452 380 K N 1.170 121.286 120.400 -0.475 0.000 2.166 380 K HA 0.065 4.385 4.320 0.000 0.000 0.201 380 K C -0.082 176.298 176.600 -0.367 0.000 1.052 380 K CA 1.037 56.724 56.287 -1.001 0.000 0.969 380 K CB 0.609 32.055 32.500 -1.757 0.000 0.761 380 K HN 0.529 nan 8.250 nan 0.000 0.459 381 K N 0.233 120.480 120.400 -0.254 0.000 2.426 381 K HA 0.315 4.635 4.320 0.000 0.000 0.251 381 K C -1.416 175.094 176.600 -0.150 0.000 0.941 381 K CA -0.707 55.486 56.287 -0.156 0.000 0.808 381 K CB 2.433 34.828 32.500 -0.175 0.000 1.265 381 K HN -0.155 nan 8.250 nan 0.000 0.432 382 T N 0.437 114.901 114.554 -0.151 0.000 2.923 382 T HA 0.467 4.817 4.350 0.000 0.000 0.311 382 T C -1.563 173.008 174.700 -0.215 0.000 1.183 382 T CA -0.597 61.391 62.100 -0.187 0.000 1.020 382 T CB 1.920 70.695 68.868 -0.156 0.000 1.165 382 T HN 0.624 nan 8.240 nan 0.000 0.482 383 T N 2.726 117.123 114.554 -0.261 0.000 3.295 383 T HA 0.570 4.920 4.350 0.000 0.000 0.331 383 T C -1.576 172.905 174.700 -0.365 0.000 1.142 383 T CA -0.618 61.301 62.100 -0.300 0.000 1.078 383 T CB 0.586 69.286 68.868 -0.279 0.000 1.150 383 T HN 0.497 nan 8.240 nan 0.000 0.465 384 M N 5.576 124.899 119.600 -0.462 0.000 2.167 384 M HA 0.523 5.003 4.480 0.000 0.000 0.333 384 M C -0.375 175.401 176.300 -0.873 0.000 1.030 384 M CA -0.734 54.154 55.300 -0.686 0.000 0.963 384 M CB 1.798 33.890 32.600 -0.847 0.000 1.589 384 M HN 0.633 nan 8.290 nan 0.000 0.431 385 K N 3.961 124.039 120.400 -0.537 0.000 2.482 385 K HA 0.901 5.221 4.320 0.000 0.000 0.257 385 K C -1.270 175.393 176.600 0.106 0.000 0.969 385 K CA -0.945 55.228 56.287 -0.191 0.000 0.842 385 K CB 2.515 34.950 32.500 -0.108 0.000 1.359 385 K HN 0.790 nan 8.250 nan 0.000 0.441 386 I N -1.264 119.523 120.570 0.361 0.000 3.002 386 I HA 0.745 4.915 4.170 0.000 0.000 0.310 386 I C -0.983 175.425 176.117 0.486 0.000 1.087 386 I CA -1.298 60.267 61.300 0.442 0.000 1.017 386 I CB 2.071 40.286 38.000 0.358 0.000 1.226 386 I HN 0.833 nan 8.210 nan 0.000 0.443 387 I N 2.296 123.077 120.570 0.353 0.000 2.908 387 I HA 0.483 4.653 4.170 0.000 0.000 0.300 387 I C -2.818 173.243 176.117 -0.093 0.000 1.385 387 I CA -2.068 59.213 61.300 -0.031 0.000 1.004 387 I CB 3.223 40.735 38.000 -0.815 0.000 1.309 387 I HN 0.418 nan 8.210 nan 0.000 0.449 388 P HA 0.052 nan 4.420 nan 0.000 0.266 388 P C -0.002 177.173 177.300 -0.208 0.000 1.195 388 P CA 0.160 62.936 63.100 -0.539 0.000 0.768 388 P CB 0.310 31.700 31.700 -0.517 0.000 0.838 389 F N 4.137 123.959 119.950 -0.214 0.000 2.161 389 F HA -0.210 4.317 4.527 0.000 0.000 0.300 389 F C 1.814 177.542 175.800 -0.121 0.000 1.089 389 F CA 1.706 59.638 58.000 -0.114 0.000 1.282 389 F CB -0.593 38.384 39.000 -0.039 0.000 1.010 389 F HN 0.337 nan 8.300 nan 0.000 0.485 390 N N 0.506 119.075 118.700 -0.219 0.000 2.666 390 N HA -0.197 4.543 4.740 0.000 0.000 0.194 390 N C 1.468 176.791 175.510 -0.312 0.000 1.220 390 N CA 0.610 53.489 53.050 -0.285 0.000 0.928 390 N CB -0.559 37.837 38.487 -0.150 0.000 0.997 390 N HN 0.259 nan 8.380 nan 0.000 0.447 391 R N 0.031 120.322 120.500 -0.348 0.000 2.290 391 R HA 0.372 4.712 4.340 0.000 0.000 0.197 391 R C 0.168 176.273 176.300 -0.325 0.000 0.913 391 R CA 0.059 55.961 56.100 -0.330 0.000 1.040 391 R CB 0.140 30.205 30.300 -0.392 0.000 0.992 391 R HN 0.196 nan 8.270 nan 0.000 0.500 392 L N 1.348 122.339 121.223 -0.387 0.000 2.292 392 L HA 0.289 4.629 4.340 0.000 0.000 0.284 392 L C -0.054 176.649 176.870 -0.279 0.000 1.065 392 L CA -0.549 54.114 54.840 -0.296 0.000 0.806 392 L CB 1.451 43.342 42.059 -0.280 0.000 1.175 392 L HN 0.144 nan 8.230 nan 0.000 0.431 393 T N 4.898 119.354 114.554 -0.164 0.000 3.219 393 T HA -0.202 4.148 4.350 0.000 0.000 0.433 393 T C 0.304 174.917 174.700 -0.145 0.000 0.771 393 T CA 0.675 62.700 62.100 -0.125 0.000 2.178 393 T CB -1.638 67.173 68.868 -0.094 0.000 1.666 393 T HN 0.564 nan 8.240 nan 0.000 0.607 394 I N 0.000 120.485 120.570 -0.141 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 394 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494