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 2oyi_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 0.000 176.885 176.870 0.026 0.000 1.165 110 L CA 0.000 54.852 54.840 0.020 0.000 0.813 110 L CB 0.000 42.066 42.059 0.012 0.000 0.961 111 Q N 0.837 120.656 119.800 0.030 0.000 2.245 111 Q HA 0.217 4.557 4.340 0.000 0.000 0.236 111 Q C 1.261 177.300 176.000 0.065 0.000 0.842 111 Q CA 0.775 56.602 55.803 0.040 0.000 0.945 111 Q CB 0.595 29.350 28.738 0.028 0.000 1.122 111 Q HN 0.458 nan 8.270 nan 0.000 0.506 112 E N -0.077 120.155 120.200 0.054 0.000 2.474 112 E HA 0.130 4.480 4.350 0.000 0.000 0.195 112 E C 1.354 177.990 176.600 0.059 0.000 1.039 112 E CA 0.108 56.541 56.400 0.054 0.000 0.881 112 E CB 0.269 29.987 29.700 0.031 0.000 0.970 112 E HN 0.523 nan 8.360 nan 0.000 0.486 113 I N -0.370 120.244 120.570 0.073 0.000 2.454 113 I HA -0.260 3.910 4.170 0.000 0.000 0.254 113 I C 2.184 178.366 176.117 0.107 0.000 1.156 113 I CA 1.241 62.584 61.300 0.073 0.000 1.433 113 I CB -0.354 37.690 38.000 0.074 0.000 1.082 113 I HN -0.005 nan 8.210 nan 0.000 0.432 114 Y N 1.634 121.934 120.300 0.000 0.000 2.436 114 Y HA 0.046 4.596 4.550 -0.000 0.000 0.288 114 Y C 2.107 178.007 175.900 -0.000 0.000 1.112 114 Y CA 0.986 59.086 58.100 -0.000 0.000 1.220 114 Y CB -0.163 38.297 38.460 0.000 0.000 1.073 114 Y HN 0.131 nan 8.280 nan 0.000 0.552 115 N N -0.971 117.766 118.700 0.061 0.000 2.148 115 N HA -0.147 4.593 4.740 0.000 0.000 0.186 115 N C 1.811 177.292 175.510 -0.047 0.000 1.031 115 N CA 1.303 54.350 53.050 -0.005 0.000 0.848 115 N CB -0.163 38.350 38.487 0.043 0.000 1.005 115 N HN 0.118 nan 8.380 nan 0.000 0.427 116 S N 1.384 117.072 115.700 -0.020 0.000 2.359 116 S HA -0.165 4.305 4.470 0.000 0.000 0.223 116 S C 1.585 176.155 174.600 -0.050 0.000 1.039 116 S CA 1.308 59.493 58.200 -0.025 0.000 1.042 116 S CB -0.684 62.511 63.200 -0.008 0.000 0.915 116 S HN 0.355 nan 8.310 nan 0.000 0.439 117 N N 1.484 120.146 118.700 -0.063 0.000 2.025 117 N HA -0.121 4.619 4.740 0.000 0.000 0.194 117 N C 1.432 176.868 175.510 -0.124 0.000 1.044 117 N CA 1.366 54.366 53.050 -0.082 0.000 0.851 117 N CB -0.341 38.098 38.487 -0.081 0.000 1.036 117 N HN 0.285 nan 8.380 nan 0.000 0.422 118 N N 0.583 119.155 118.700 -0.214 0.000 2.405 118 N HA -0.197 4.543 4.740 0.000 0.000 0.189 118 N C 1.561 176.992 175.510 -0.132 0.000 1.021 118 N CA 0.817 53.727 53.050 -0.232 0.000 0.891 118 N CB -0.081 38.181 38.487 -0.374 0.000 0.955 118 N HN 0.292 nan 8.380 nan 0.000 0.443 119 Q N 0.598 120.340 119.800 -0.097 0.000 2.163 119 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 119 Q C 1.327 177.298 176.000 -0.049 0.000 0.954 119 Q CA 1.263 57.029 55.803 -0.061 0.000 0.851 119 Q CB 0.161 28.872 28.738 -0.044 0.000 0.928 119 Q HN 0.043 nan 8.270 nan 0.000 0.459 120 K N 0.455 120.825 120.400 -0.050 0.000 2.007 120 K HA -0.008 4.312 4.320 0.000 0.000 0.206 120 K C 2.137 178.713 176.600 -0.040 0.000 1.047 120 K CA 1.258 57.522 56.287 -0.038 0.000 0.937 120 K CB -0.599 31.881 32.500 -0.034 0.000 0.718 120 K HN 0.320 nan 8.250 nan 0.000 0.438 121 I N 1.364 121.903 120.570 -0.052 0.000 2.300 121 I HA -0.291 3.879 4.170 0.000 0.000 0.252 121 I C 2.257 178.349 176.117 -0.042 0.000 1.119 121 I CA 0.989 62.260 61.300 -0.049 0.000 1.384 121 I CB -0.398 37.562 38.000 -0.067 0.000 1.062 121 I HN -0.131 nan 8.210 nan 0.000 0.426 122 V N 1.029 120.916 119.914 -0.045 0.000 2.283 122 V HA -0.217 3.903 4.120 0.000 0.000 0.243 122 V C 2.126 178.204 176.094 -0.026 0.000 1.039 122 V CA 1.897 64.176 62.300 -0.035 0.000 1.016 122 V CB -0.692 31.110 31.823 -0.036 0.000 0.650 122 V HN 0.463 nan 8.190 nan 0.000 0.449 123 N N 0.208 118.893 118.700 -0.025 0.000 2.188 123 N HA -0.123 4.617 4.740 0.000 0.000 0.184 123 N C 1.744 177.244 175.510 -0.017 0.000 1.018 123 N CA 1.106 54.145 53.050 -0.019 0.000 0.858 123 N CB -0.347 38.129 38.487 -0.018 0.000 0.989 123 N HN 0.314 nan 8.380 nan 0.000 0.426 124 L N 2.171 123.382 121.223 -0.019 0.000 1.989 124 L HA -0.134 4.206 4.340 0.000 0.000 0.211 124 L C 2.015 178.876 176.870 -0.015 0.000 1.071 124 L CA 1.781 56.611 54.840 -0.017 0.000 0.749 124 L CB -0.575 41.473 42.059 -0.019 0.000 0.890 124 L HN -0.016 nan 8.230 nan 0.000 0.431 125 K N -0.513 119.877 120.400 -0.017 0.000 2.113 125 K HA -0.219 4.101 4.320 0.000 0.000 0.208 125 K C 1.945 178.538 176.600 -0.012 0.000 1.047 125 K CA 1.929 58.208 56.287 -0.014 0.000 0.928 125 K CB -0.233 32.258 32.500 -0.015 0.000 0.716 125 K HN 0.519 nan 8.250 nan 0.000 0.446 126 E N 0.635 120.827 120.200 -0.012 0.000 2.150 126 E HA -0.203 4.147 4.350 0.000 0.000 0.193 126 E C 1.957 178.552 176.600 -0.009 0.000 0.985 126 E CA 0.966 57.359 56.400 -0.010 0.000 0.814 126 E CB 0.061 29.755 29.700 -0.010 0.000 0.752 126 E HN 0.128 nan 8.360 nan 0.000 0.466 127 K N 0.849 121.243 120.400 -0.010 0.000 2.025 127 K HA -0.107 4.213 4.320 0.000 0.000 0.207 127 K C 1.970 178.565 176.600 -0.007 0.000 1.049 127 K CA 0.826 57.108 56.287 -0.008 0.000 0.933 127 K CB -0.226 32.269 32.500 -0.009 0.000 0.714 127 K HN -0.092 nan 8.250 nan 0.000 0.438 128 V N 1.154 121.063 119.914 -0.008 0.000 2.287 128 V HA -0.275 3.845 4.120 0.000 0.000 0.248 128 V C 2.335 178.425 176.094 -0.006 0.000 1.053 128 V CA 2.105 64.401 62.300 -0.007 0.000 1.027 128 V CB -0.899 30.919 31.823 -0.007 0.000 0.646 128 V HN 0.519 nan 8.190 nan 0.000 0.447 129 A N -1.191 121.625 122.820 -0.006 0.000 2.019 129 A HA -0.279 4.041 4.320 0.000 0.000 0.219 129 A C 2.163 179.744 177.584 -0.005 0.000 1.164 129 A CA 1.899 53.932 52.037 -0.006 0.000 0.644 129 A CB -0.409 18.587 19.000 -0.006 0.000 0.805 129 A HN 0.656 nan 8.150 nan 0.000 0.449 130 Q N -1.284 118.513 119.800 -0.006 0.000 2.137 130 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 130 Q C 2.067 178.064 176.000 -0.005 0.000 0.960 130 Q CA 1.150 56.950 55.803 -0.005 0.000 0.847 130 Q CB -0.266 28.469 28.738 -0.006 0.000 0.915 130 Q HN 0.611 nan 8.270 nan 0.000 0.448 131 L N 1.401 122.621 121.223 -0.005 0.000 2.012 131 L HA -0.222 4.118 4.340 0.000 0.000 0.210 131 L C 2.058 178.926 176.870 -0.004 0.000 1.073 131 L CA 1.916 56.754 54.840 -0.005 0.000 0.748 131 L CB -0.533 41.524 42.059 -0.005 0.000 0.891 131 L HN 0.207 nan 8.230 nan 0.000 0.431 132 E N -0.441 119.756 120.200 -0.004 0.000 2.108 132 E HA -0.320 4.030 4.350 0.000 0.000 0.203 132 E C 1.971 178.569 176.600 -0.004 0.000 1.022 132 E CA 1.545 57.943 56.400 -0.004 0.000 0.823 132 E CB -0.266 29.432 29.700 -0.004 0.000 0.744 132 E HN 0.684 nan 8.360 nan 0.000 0.456 133 A N 0.276 123.093 122.820 -0.004 0.000 2.172 133 A HA -0.119 4.201 4.320 0.000 0.000 0.216 133 A C 1.660 179.241 177.584 -0.004 0.000 1.154 133 A CA 0.808 52.842 52.037 -0.004 0.000 0.701 133 A CB 0.030 19.028 19.000 -0.004 0.000 0.789 133 A HN 0.156 nan 8.150 nan 0.000 0.465 134 Q N -1.539 118.258 119.800 -0.004 0.000 2.246 134 Q HA 0.169 4.509 4.340 0.000 0.000 0.202 134 Q C 0.213 176.211 176.000 -0.004 0.000 0.883 134 Q CA 0.266 56.067 55.803 -0.004 0.000 0.952 134 Q CB -0.069 28.667 28.738 -0.004 0.000 1.078 134 Q HN 0.639 nan 8.270 nan 0.000 0.493 135 C N 0.447 119.745 119.300 -0.004 0.000 3.245 135 C HA 0.272 4.732 4.460 0.000 0.000 0.254 135 C C 1.421 176.409 174.990 -0.004 0.000 1.931 135 C CA -0.506 58.510 59.018 -0.004 0.000 1.726 135 C CB 0.280 28.018 27.740 -0.003 0.000 3.348 135 C HN 0.289 nan 8.230 nan 0.000 0.458 136 Q N 0.706 120.504 119.800 -0.004 0.000 2.376 136 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 136 Q C 0.650 176.648 176.000 -0.004 0.000 0.921 136 Q CA 0.747 56.548 55.803 -0.004 0.000 0.911 136 Q CB 0.292 29.028 28.738 -0.004 0.000 1.032 136 Q HN 0.628 nan 8.270 nan 0.000 0.510 137 E N 2.146 122.343 120.200 -0.005 0.000 2.373 137 E HA 0.265 4.615 4.350 0.000 0.000 0.263 137 E C -1.901 174.696 176.600 -0.005 0.000 1.073 137 E CA -1.543 54.854 56.400 -0.006 0.000 0.894 137 E CB 0.101 29.797 29.700 -0.006 0.000 1.008 137 E HN 0.070 nan 8.360 nan 0.000 0.420 138 P HA 0.236 nan 4.420 nan 0.000 0.281 138 P C -0.536 176.760 177.300 -0.007 0.000 1.264 138 P CA -0.585 62.512 63.100 -0.005 0.000 0.824 138 P CB 0.611 32.307 31.700 -0.005 0.000 1.092 139 C N 0.874 120.171 119.300 -0.006 0.000 2.703 139 C HA 0.101 4.561 4.460 0.000 0.000 0.411 139 C C 0.998 175.982 174.990 -0.010 0.000 1.290 139 C CA -0.157 58.857 59.018 -0.007 0.000 2.054 139 C CB -0.958 26.779 27.740 -0.006 0.000 2.732 139 C HN 0.513 nan 8.230 nan 0.000 0.650 140 K N 2.000 122.393 120.400 -0.012 0.000 2.276 140 K HA 0.121 4.441 4.320 0.000 0.000 0.283 140 K C -0.270 176.319 176.600 -0.018 0.000 1.044 140 K CA -0.223 56.054 56.287 -0.016 0.000 0.944 140 K CB 0.457 32.947 32.500 -0.017 0.000 1.012 140 K HN 0.690 nan 8.250 nan 0.000 0.472 141 D N 2.689 123.075 120.400 -0.023 0.000 2.277 141 D HA -0.005 4.635 4.640 0.000 0.000 0.249 141 D C 0.964 177.245 176.300 -0.032 0.000 1.134 141 D CA -0.086 53.899 54.000 -0.025 0.000 0.863 141 D CB 1.692 42.477 40.800 -0.026 0.000 1.143 141 D HN 0.731 nan 8.370 nan 0.000 0.458 142 T N 0.022 114.559 114.554 -0.028 0.000 2.962 142 T HA -0.057 4.293 4.350 0.000 0.000 0.270 142 T C 1.175 175.850 174.700 -0.041 0.000 1.088 142 T CA 0.484 62.566 62.100 -0.030 0.000 1.127 142 T CB -0.267 68.589 68.868 -0.020 0.000 0.883 142 T HN 0.214 nan 8.240 nan 0.000 0.493 143 V N 0.048 119.935 119.914 -0.044 0.000 2.465 143 V HA 0.663 4.783 4.120 0.000 0.000 0.279 143 V C -0.832 175.204 176.094 -0.096 0.000 1.045 143 V CA -0.929 61.335 62.300 -0.060 0.000 0.938 143 V CB 1.326 33.123 31.823 -0.043 0.000 0.986 143 V HN 0.287 nan 8.190 nan 0.000 0.467 144 Q N 4.301 124.008 119.800 -0.155 0.000 2.451 144 Q HA 0.629 4.969 4.340 0.000 0.000 0.281 144 Q C -1.075 174.722 176.000 -0.338 0.000 1.099 144 Q CA -0.600 55.068 55.803 -0.224 0.000 0.806 144 Q CB 3.124 31.707 28.738 -0.259 0.000 1.419 144 Q HN 0.889 nan 8.270 nan 0.000 0.427 145 I N 1.558 121.928 120.570 -0.333 0.000 2.354 145 I HA 0.250 4.420 4.170 0.000 0.000 0.292 145 I C -0.215 175.632 176.117 -0.450 0.000 0.989 145 I CA -0.675 60.388 61.300 -0.395 0.000 1.188 145 I CB 1.034 38.853 38.000 -0.301 0.000 1.342 145 I HN 0.459 nan 8.210 nan 0.000 0.457 146 H N 3.535 122.319 119.070 -0.477 0.000 2.690 146 H HA 0.047 4.603 4.556 0.000 0.000 0.365 146 H C 0.105 175.313 175.328 -0.199 0.000 1.142 146 H CA 0.203 56.000 56.048 -0.419 0.000 1.417 146 H CB 0.821 30.104 29.762 -0.799 0.000 1.446 146 H HN 0.547 nan 8.280 nan 0.000 0.599 147 D N 0.849 121.269 120.400 0.033 0.000 2.162 147 D HA 0.004 4.644 4.640 0.000 0.000 0.203 147 D C 0.175 176.547 176.300 0.119 0.000 0.967 147 D CA 0.492 54.535 54.000 0.070 0.000 0.840 147 D CB 0.146 40.975 40.800 0.048 0.000 0.972 147 D HN 0.400 nan 8.370 nan 0.000 0.482 148 I N 0.628 121.292 120.570 0.157 0.000 2.775 148 I HA -0.019 4.151 4.170 0.000 0.000 0.290 148 I C 0.700 176.947 176.117 0.217 0.000 1.203 148 I CA 0.626 62.029 61.300 0.172 0.000 1.433 148 I CB 0.662 38.775 38.000 0.189 0.000 1.354 148 I HN -0.075 nan 8.210 nan 0.000 0.579 149 T N 3.463 118.093 114.554 0.127 0.000 2.883 149 T HA 0.837 5.187 4.350 0.000 0.000 0.296 149 T C -0.435 174.285 174.700 0.035 0.000 1.117 149 T CA -0.082 62.082 62.100 0.107 0.000 1.006 149 T CB 1.822 70.750 68.868 0.101 0.000 1.191 149 T HN 0.907 nan 8.240 nan 0.000 0.508 150 G N 1.144 109.946 108.800 0.004 0.000 2.490 150 G HA2 0.345 4.305 3.960 0.000 0.000 0.308 150 G HA3 0.345 4.305 3.960 0.000 0.000 0.308 150 G C -0.151 174.729 174.900 -0.034 0.000 1.286 150 G CA -0.492 44.596 45.100 -0.021 0.000 0.825 150 G HN 0.675 nan 8.290 nan 0.000 0.479 151 K N -0.391 119.995 120.400 -0.022 0.000 2.155 151 K HA 0.148 4.468 4.320 0.000 0.000 0.203 151 K C 0.213 176.815 176.600 0.004 0.000 1.052 151 K CA 1.854 58.139 56.287 -0.004 0.000 0.948 151 K CB 0.005 32.517 32.500 0.020 0.000 0.728 151 K HN 0.655 nan 8.250 nan 0.000 0.448 152 D N -3.489 116.911 120.400 0.000 0.000 2.692 152 D HA 0.078 4.718 4.640 0.000 0.000 0.303 152 D C 0.243 176.515 176.300 -0.048 0.000 1.278 152 D CA -0.759 53.252 54.000 0.018 0.000 0.852 152 D CB 0.246 41.135 40.800 0.147 0.000 1.375 152 D HN -0.221 nan 8.370 nan 0.000 0.453 153 c N -0.878 117.688 118.600 -0.056 0.000 2.422 153 c HA -0.067 4.503 4.570 0.000 0.000 0.279 153 c C 2.352 176.339 174.090 -0.171 0.000 1.305 153 c CA 1.192 57.422 56.329 -0.166 0.000 1.757 153 c CB -1.022 41.401 42.510 -0.144 0.000 1.962 153 c HN 0.654 nan 8.230 nan 0.000 0.499 154 Q N 1.663 121.396 119.800 -0.112 0.000 2.079 154 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 154 Q C 1.646 177.570 176.000 -0.127 0.000 0.974 154 Q CA 2.112 57.829 55.803 -0.144 0.000 0.840 154 Q CB -0.597 28.050 28.738 -0.151 0.000 0.898 154 Q HN 0.651 nan 8.270 nan 0.000 0.430 155 D N -0.833 119.511 120.400 -0.093 0.000 2.218 155 D HA -0.118 4.522 4.640 0.000 0.000 0.204 155 D C 1.588 177.833 176.300 -0.093 0.000 0.976 155 D CA 1.030 54.984 54.000 -0.078 0.000 0.853 155 D CB -0.062 40.710 40.800 -0.048 0.000 0.939 155 D HN 0.424 nan 8.370 nan 0.000 0.481 156 I N -0.093 120.396 120.570 -0.136 0.000 2.333 156 I HA -0.116 4.054 4.170 0.000 0.000 0.246 156 I C 2.398 178.411 176.117 -0.174 0.000 1.106 156 I CA 0.761 61.960 61.300 -0.169 0.000 1.411 156 I CB -0.219 37.590 38.000 -0.318 0.000 1.082 156 I HN 0.030 nan 8.210 nan 0.000 0.420 157 A N 1.129 123.831 122.820 -0.196 0.000 1.877 157 A HA -0.228 4.092 4.320 0.000 0.000 0.216 157 A C 2.011 179.529 177.584 -0.110 0.000 1.186 157 A CA 1.944 53.885 52.037 -0.161 0.000 0.620 157 A CB -0.753 18.151 19.000 -0.161 0.000 0.822 157 A HN 0.377 nan 8.150 nan 0.000 0.443 158 N N 0.342 118.979 118.700 -0.105 0.000 2.091 158 N HA -0.171 4.569 4.740 0.000 0.000 0.193 158 N C 1.331 176.804 175.510 -0.061 0.000 1.021 158 N CA 1.653 54.654 53.050 -0.081 0.000 0.862 158 N CB -0.376 38.063 38.487 -0.079 0.000 1.018 158 N HN 0.582 nan 8.380 nan 0.000 0.429 159 K N -0.576 119.789 120.400 -0.057 0.000 2.555 159 K HA 0.088 4.408 4.320 0.000 0.000 0.193 159 K C 0.971 177.554 176.600 -0.028 0.000 1.032 159 K CA 0.581 56.847 56.287 -0.036 0.000 1.004 159 K CB 0.178 32.663 32.500 -0.025 0.000 0.804 159 K HN 0.362 nan 8.250 nan 0.000 0.496 160 G N 0.584 109.361 108.800 -0.039 0.000 2.316 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 160 G C 0.243 175.126 174.900 -0.029 0.000 0.999 160 G CA -0.256 44.827 45.100 -0.029 0.000 0.649 160 G HN 0.419 nan 8.290 nan 0.000 0.489 161 A N 0.991 123.791 122.820 -0.034 0.000 2.565 161 A HA 0.493 4.813 4.320 0.000 0.000 0.237 161 A C 1.172 178.719 177.584 -0.062 0.000 1.053 161 A CA 1.574 53.594 52.037 -0.029 0.000 0.755 161 A CB 0.045 19.014 19.000 -0.051 0.000 0.980 161 A HN 1.199 nan 8.150 nan 0.000 0.506 162 K N 1.269 121.640 120.400 -0.048 0.000 2.501 162 K HA 0.250 4.570 4.320 0.000 0.000 0.204 162 K C 0.043 176.613 176.600 -0.050 0.000 1.067 162 K CA -0.131 56.127 56.287 -0.048 0.000 1.060 162 K CB 0.440 32.922 32.500 -0.029 0.000 0.873 162 K HN 0.692 nan 8.250 nan 0.000 0.540 163 Q N 1.393 121.151 119.800 -0.071 0.000 2.304 163 Q HA 0.280 4.620 4.340 0.000 0.000 0.270 163 Q C -1.235 174.722 176.000 -0.071 0.000 1.035 163 Q CA -0.527 55.233 55.803 -0.071 0.000 0.781 163 Q CB 2.209 30.895 28.738 -0.086 0.000 1.261 163 Q HN 0.159 nan 8.270 nan 0.000 0.444 164 S N 1.553 117.226 115.700 -0.044 0.000 2.549 164 S HA 0.632 5.102 4.470 0.000 0.000 0.286 164 S C 0.063 174.632 174.600 -0.052 0.000 1.314 164 S CA 0.583 58.723 58.200 -0.100 0.000 1.062 164 S CB 0.850 64.039 63.200 -0.018 0.000 0.865 164 S HN 0.832 nan 8.310 nan 0.000 0.498 165 G N 1.543 110.252 108.800 -0.151 0.000 2.335 165 G HA2 0.311 4.271 3.960 0.000 0.000 0.291 165 G HA3 0.311 4.271 3.960 0.000 0.000 0.291 165 G C -1.826 173.094 174.900 0.033 0.000 1.261 165 G CA -1.085 44.034 45.100 0.031 0.000 0.871 165 G HN 0.596 nan 8.290 nan 0.000 0.491 166 L N 0.514 121.745 121.223 0.014 0.000 2.305 166 L HA 0.667 5.007 4.340 0.000 0.000 0.281 166 L C -0.813 175.901 176.870 -0.260 0.000 1.085 166 L CA -0.485 54.309 54.840 -0.076 0.000 0.813 166 L CB 0.739 42.703 42.059 -0.158 0.000 1.157 166 L HN 0.512 nan 8.230 nan 0.000 0.436 167 Y N 1.583 121.755 120.300 -0.214 0.000 2.615 167 Y HA 0.524 5.074 4.550 0.000 0.000 0.341 167 Y C -0.583 175.125 175.900 -0.321 0.000 1.089 167 Y CA -0.812 57.166 58.100 -0.204 0.000 1.049 167 Y CB 1.816 40.209 38.460 -0.113 0.000 1.296 167 Y HN 0.203 nan 8.280 nan 0.000 0.470 168 F N 2.969 122.965 119.950 0.076 0.000 2.443 168 F HA 0.678 5.205 4.527 -0.000 0.000 0.335 168 F C 0.120 175.846 175.800 -0.123 0.000 1.104 168 F CA -1.088 56.875 58.000 -0.062 0.000 1.013 168 F CB 1.199 40.165 39.000 -0.057 0.000 1.136 168 F HN 0.278 nan 8.300 nan 0.000 0.470 169 I N -0.071 120.423 120.570 -0.126 0.000 3.002 169 I HA 0.686 4.856 4.170 0.000 0.000 0.310 169 I C -1.304 174.589 176.117 -0.373 0.000 1.087 169 I CA -1.127 60.035 61.300 -0.230 0.000 1.017 169 I CB 2.609 40.449 38.000 -0.266 0.000 1.226 169 I HN 0.526 nan 8.210 nan 0.000 0.443 170 K N 3.679 123.956 120.400 -0.205 0.000 2.764 170 K HA 0.505 4.825 4.320 0.000 0.000 0.239 170 K C -2.839 173.749 176.600 -0.021 0.000 1.048 170 K CA -1.337 54.880 56.287 -0.116 0.000 1.057 170 K CB 1.557 34.022 32.500 -0.057 0.000 1.251 170 K HN 0.368 nan 8.250 nan 0.000 0.524 171 P HA -0.116 nan 4.420 nan 0.000 0.269 171 P C 0.985 178.313 177.300 0.046 0.000 1.211 171 P CA -0.520 62.617 63.100 0.060 0.000 0.781 171 P CB 0.533 32.292 31.700 0.099 0.000 0.877 172 L N 1.892 123.137 121.223 0.037 0.000 1.965 172 L HA -0.216 4.124 4.340 0.000 0.000 0.226 172 L C 1.411 178.297 176.870 0.027 0.000 1.083 172 L CA 2.196 57.052 54.840 0.027 0.000 0.790 172 L CB -1.740 40.334 42.059 0.024 0.000 0.898 172 L HN 0.473 nan 8.230 nan 0.000 0.439 173 K N -0.002 120.413 120.400 0.024 0.000 2.968 173 K HA 0.296 4.616 4.320 0.000 0.000 0.249 173 K C 0.190 176.814 176.600 0.041 0.000 1.062 173 K CA -0.120 56.182 56.287 0.026 0.000 1.215 173 K CB -0.183 32.326 32.500 0.016 0.000 1.097 173 K HN 0.223 nan 8.250 nan 0.000 0.462 174 A N 1.170 124.025 122.820 0.058 0.000 2.305 174 A HA 0.261 4.581 4.320 0.000 0.000 0.322 174 A C 0.442 178.070 177.584 0.074 0.000 1.187 174 A CA -0.862 51.229 52.037 0.090 0.000 0.825 174 A CB 0.480 19.577 19.000 0.162 0.000 1.164 174 A HN 0.226 nan 8.150 nan 0.000 0.498 175 N N 0.647 119.390 118.700 0.072 0.000 2.494 175 N HA -0.008 4.732 4.740 0.000 0.000 0.182 175 N C 0.076 175.617 175.510 0.052 0.000 1.076 175 N CA 0.835 53.916 53.050 0.052 0.000 0.908 175 N CB 0.207 38.721 38.487 0.046 0.000 0.967 175 N HN 0.774 nan 8.380 nan 0.000 0.449 176 Q N -0.490 119.361 119.800 0.085 0.000 2.578 176 Q HA 0.104 4.444 4.340 0.000 0.000 0.284 176 Q C -1.195 174.886 176.000 0.135 0.000 0.960 176 Q CA -0.761 55.087 55.803 0.076 0.000 0.809 176 Q CB 2.108 30.889 28.738 0.072 0.000 1.462 176 Q HN 0.098 nan 8.270 nan 0.000 0.392 177 Q N 1.251 121.078 119.800 0.045 0.000 2.318 177 Q HA 0.583 4.923 4.340 0.000 0.000 0.222 177 Q C -0.954 175.150 176.000 0.173 0.000 1.003 177 Q CA -0.208 55.591 55.803 -0.006 0.000 0.936 177 Q CB 0.942 29.612 28.738 -0.114 0.000 1.204 177 Q HN 0.482 nan 8.270 nan 0.000 0.524 178 F N -1.928 118.136 119.950 0.189 0.000 2.645 178 F HA 0.558 5.085 4.527 0.000 0.000 0.310 178 F C -1.542 174.445 175.800 0.311 0.000 1.102 178 F CA -1.606 56.531 58.000 0.230 0.000 0.952 178 F CB 0.738 39.795 39.000 0.094 0.000 1.326 178 F HN 0.442 nan 8.300 nan 0.000 0.456 179 L N 3.127 124.569 121.223 0.364 0.000 2.395 179 L HA 0.789 5.129 4.340 0.000 0.000 0.269 179 L C -0.343 176.567 176.870 0.066 0.000 1.133 179 L CA -0.265 54.562 54.840 -0.021 0.000 0.812 179 L CB 1.359 43.297 42.059 -0.201 0.000 1.125 179 L HN 0.822 nan 8.230 nan 0.000 0.452 180 V N 1.698 121.599 119.914 -0.021 0.000 3.206 180 V HA 0.494 4.614 4.120 0.000 0.000 0.305 180 V C -1.552 174.574 176.094 0.052 0.000 1.257 180 V CA -1.039 61.296 62.300 0.058 0.000 1.057 180 V CB 1.446 33.343 31.823 0.124 0.000 1.075 180 V HN 0.693 nan 8.190 nan 0.000 0.443 181 Y N 0.924 121.214 120.300 -0.016 0.000 2.331 181 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 181 Y C -0.195 175.765 175.900 0.100 0.000 0.976 181 Y CA -0.610 57.507 58.100 0.029 0.000 1.137 181 Y CB 1.054 39.506 38.460 -0.014 0.000 1.172 181 Y HN 0.951 nan 8.280 nan 0.000 0.478 182 c N 6.068 124.381 118.600 -0.478 0.000 2.330 182 c HA 0.336 4.906 4.570 0.000 0.000 0.344 182 c C -0.071 173.683 174.090 -0.560 0.000 1.273 182 c CA -0.681 55.411 56.329 -0.396 0.000 1.879 182 c CB 0.313 42.515 42.510 -0.514 0.000 2.376 182 c HN 0.853 nan 8.230 nan 0.000 0.534 183 E N 3.214 123.316 120.200 -0.163 0.000 2.092 183 E HA 0.548 4.898 4.350 0.000 0.000 0.271 183 E C -1.252 175.381 176.600 0.055 0.000 0.919 183 E CA -0.226 56.176 56.400 0.003 0.000 0.760 183 E CB 0.569 30.383 29.700 0.191 0.000 1.106 183 E HN 0.654 nan 8.360 nan 0.000 0.408 184 I N 5.065 125.626 120.570 -0.015 0.000 2.382 184 I HA 0.176 4.346 4.170 0.000 0.000 0.285 184 I C -0.142 175.988 176.117 0.021 0.000 1.007 184 I CA -0.981 60.309 61.300 -0.016 0.000 1.142 184 I CB 1.241 39.178 38.000 -0.105 0.000 1.289 184 I HN 0.569 nan 8.210 nan 0.000 0.453 185 D N 4.515 124.951 120.400 0.060 0.000 2.451 185 D HA 0.154 4.794 4.640 0.000 0.000 0.259 185 D C 1.295 177.603 176.300 0.012 0.000 1.201 185 D CA -0.663 53.366 54.000 0.049 0.000 1.028 185 D CB 0.779 41.631 40.800 0.087 0.000 1.095 185 D HN 0.521 nan 8.370 nan 0.000 0.539 186 G N -1.570 107.235 108.800 0.009 0.000 2.956 186 G HA2 0.002 3.962 3.960 0.000 0.000 0.207 186 G HA3 0.002 3.962 3.960 0.000 0.000 0.207 186 G C 0.493 175.386 174.900 -0.012 0.000 1.162 186 G CA -0.073 45.025 45.100 -0.004 0.000 0.796 186 G HN 0.346 nan 8.290 nan 0.000 0.527 187 S N -0.457 115.236 115.700 -0.012 0.000 2.593 187 S HA 0.399 4.869 4.470 0.000 0.000 0.236 187 S C 1.586 176.159 174.600 -0.046 0.000 0.991 187 S CA 0.254 58.438 58.200 -0.025 0.000 0.963 187 S CB 0.613 63.801 63.200 -0.020 0.000 0.865 187 S HN 0.987 nan 8.310 nan 0.000 0.488 188 G N 2.648 111.419 108.800 -0.049 0.000 2.148 188 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 188 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 188 G C -0.318 174.519 174.900 -0.105 0.000 0.981 188 G CA -0.413 44.643 45.100 -0.073 0.000 0.670 188 G HN 0.479 nan 8.290 nan 0.000 0.528 189 N N 0.811 119.452 118.700 -0.098 0.000 2.472 189 N HA 0.505 5.245 4.740 0.000 0.000 0.277 189 N C 0.379 175.795 175.510 -0.157 0.000 1.081 189 N CA 0.718 53.658 53.050 -0.183 0.000 0.973 189 N CB 1.567 39.948 38.487 -0.177 0.000 1.105 189 N HN 0.473 nan 8.380 nan 0.000 0.470 190 G N 1.884 110.540 108.800 -0.240 0.000 2.671 190 G HA2 0.378 4.338 3.960 0.000 0.000 0.318 190 G HA3 0.378 4.338 3.960 0.000 0.000 0.318 190 G C -0.952 173.865 174.900 -0.139 0.000 1.250 190 G CA -0.566 44.437 45.100 -0.160 0.000 1.028 190 G HN 0.430 nan 8.290 nan 0.000 0.501 191 W N 1.025 122.291 121.300 -0.057 0.000 2.316 191 W HA 0.522 5.182 4.660 -0.000 0.000 0.321 191 W C 0.694 177.217 176.519 0.007 0.000 1.203 191 W CA -0.474 56.870 57.345 -0.003 0.000 1.214 191 W CB 1.884 31.343 29.460 -0.001 0.000 1.169 191 W HN 0.342 nan 8.180 nan 0.000 0.561 192 T N 2.948 117.683 114.554 0.302 0.000 2.874 192 T HA 0.417 4.767 4.350 0.000 0.000 0.321 192 T C -0.738 174.140 174.700 0.296 0.000 1.075 192 T CA -0.598 61.642 62.100 0.233 0.000 0.966 192 T CB -0.213 68.761 68.868 0.176 0.000 1.001 192 T HN 0.196 nan 8.240 nan 0.000 0.476 193 V N 7.859 127.962 119.914 0.314 0.000 2.572 193 V HA 0.233 4.353 4.120 0.000 0.000 0.291 193 V C 0.872 177.168 176.094 0.336 0.000 1.039 193 V CA 0.010 62.465 62.300 0.259 0.000 1.055 193 V CB -0.126 31.924 31.823 0.380 0.000 0.969 193 V HN 0.950 nan 8.190 nan 0.000 0.482 194 F N 1.245 121.232 119.950 0.060 0.000 2.706 194 F HA 0.516 5.043 4.527 -0.000 0.000 0.313 194 F C 0.314 175.899 175.800 -0.357 0.000 1.096 194 F CA -0.220 57.732 58.000 -0.079 0.000 1.219 194 F CB 0.316 39.193 39.000 -0.206 0.000 1.051 194 F HN 0.448 nan 8.300 nan 0.000 0.568 195 Q N 1.921 121.392 119.800 -0.547 0.000 2.353 195 Q HA 0.453 4.793 4.340 0.000 0.000 0.275 195 Q C -2.046 173.560 176.000 -0.657 0.000 1.029 195 Q CA -0.466 55.051 55.803 -0.477 0.000 0.848 195 Q CB 2.766 31.508 28.738 0.007 0.000 1.390 195 Q HN 0.281 nan 8.270 nan 0.000 0.401 196 K N 2.353 122.359 120.400 -0.657 0.000 2.565 196 K HA 0.509 4.829 4.320 0.000 0.000 0.251 196 K C -1.701 174.784 176.600 -0.192 0.000 0.956 196 K CA -0.376 55.632 56.287 -0.464 0.000 0.809 196 K CB 1.124 33.274 32.500 -0.584 0.000 1.267 196 K HN 0.439 nan 8.250 nan 0.000 0.438 197 R N 4.121 124.523 120.500 -0.163 0.000 2.621 197 R HA 0.524 4.864 4.340 0.000 0.000 0.292 197 R C -0.338 175.923 176.300 -0.066 0.000 0.969 197 R CA -0.797 55.234 56.100 -0.114 0.000 0.887 197 R CB 1.179 31.394 30.300 -0.141 0.000 1.180 197 R HN 0.649 nan 8.270 nan 0.000 0.450 198 L N -1.168 120.014 121.223 -0.068 0.000 4.114 198 L HA 0.395 4.735 4.340 0.000 0.000 0.398 198 L C 0.096 176.890 176.870 -0.127 0.000 1.159 198 L CA 0.079 54.878 54.840 -0.067 0.000 1.399 198 L CB 0.187 42.191 42.059 -0.091 0.000 1.605 198 L HN 0.567 nan 8.230 nan 0.000 0.629 199 D N -0.917 119.238 120.400 -0.409 0.000 2.738 199 D HA 0.160 4.800 4.640 0.000 0.000 0.345 199 D C 1.120 176.851 176.300 -0.949 0.000 1.465 199 D CA 0.418 54.109 54.000 -0.515 0.000 0.935 199 D CB -0.463 40.218 40.800 -0.198 0.000 1.543 199 D HN 0.465 nan 8.370 nan 0.000 0.399 200 G N 1.245 109.144 108.800 -1.502 0.000 2.305 200 G HA2 -0.333 3.627 3.960 0.000 0.000 0.287 200 G HA3 -0.333 3.627 3.960 0.000 0.000 0.287 200 G C 0.952 175.677 174.900 -0.291 0.000 1.036 200 G CA 1.135 45.691 45.100 -0.907 0.000 0.887 200 G HN 0.941 nan 8.290 nan 0.000 0.505 201 S N -2.560 113.034 115.700 -0.176 0.000 2.503 201 S HA 0.461 4.931 4.470 0.000 0.000 0.217 201 S C 0.756 175.382 174.600 0.043 0.000 0.999 201 S CA 0.618 58.787 58.200 -0.052 0.000 0.914 201 S CB 0.885 64.055 63.200 -0.050 0.000 0.782 201 S HN 0.710 nan 8.310 nan 0.000 0.520 202 V N 2.826 122.824 119.914 0.141 0.000 2.435 202 V HA 0.405 4.525 4.120 0.000 0.000 0.290 202 V C -0.643 175.627 176.094 0.294 0.000 1.030 202 V CA -0.926 61.514 62.300 0.233 0.000 0.881 202 V CB 1.605 33.644 31.823 0.359 0.000 0.983 202 V HN 0.288 nan 8.190 nan 0.000 0.445 203 D N 2.979 123.456 120.400 0.128 0.000 2.339 203 D HA 0.180 4.820 4.640 0.000 0.000 0.256 203 D C 0.132 176.439 176.300 0.012 0.000 1.214 203 D CA 0.008 54.062 54.000 0.091 0.000 0.877 203 D CB 0.845 41.635 40.800 -0.016 0.000 1.111 203 D HN 0.358 nan 8.370 nan 0.000 0.478 204 F N 2.211 122.157 119.950 -0.007 0.000 2.732 204 F HA 0.159 4.686 4.527 0.000 0.000 0.303 204 F C 1.557 177.367 175.800 0.017 0.000 1.110 204 F CA -0.110 57.906 58.000 0.026 0.000 1.355 204 F CB 0.068 39.188 39.000 0.200 0.000 1.081 204 F HN 0.235 nan 8.300 nan 0.000 0.565 205 K N 1.935 122.387 120.400 0.087 0.000 2.187 205 K HA 0.101 4.421 4.320 0.000 0.000 0.242 205 K C -0.171 176.469 176.600 0.066 0.000 1.179 205 K CA -0.021 56.347 56.287 0.134 0.000 1.097 205 K CB -0.184 32.369 32.500 0.088 0.000 1.634 205 K HN -0.163 nan 8.250 nan 0.000 0.335 206 K N 1.532 121.968 120.400 0.060 0.000 2.238 206 K HA 0.218 4.538 4.320 0.000 0.000 0.239 206 K C -0.053 176.710 176.600 0.272 0.000 0.987 206 K CA -0.881 55.353 56.287 -0.087 0.000 0.857 206 K CB 1.260 33.235 32.500 -0.874 0.000 1.154 206 K HN 0.573 nan 8.250 nan 0.000 0.439 207 N N -0.942 117.863 118.700 0.176 0.000 2.418 207 N HA 0.042 4.782 4.740 0.000 0.000 0.283 207 N C 1.034 176.672 175.510 0.213 0.000 1.267 207 N CA -0.537 52.559 53.050 0.077 0.000 0.975 207 N CB 0.216 38.706 38.487 0.005 0.000 1.167 207 N HN 0.682 nan 8.380 nan 0.000 0.581 208 W N 0.162 121.428 121.300 -0.056 0.000 2.335 208 W HA -0.139 4.521 4.660 0.000 0.000 0.311 208 W C 1.279 177.870 176.519 0.120 0.000 1.213 208 W CA 1.144 58.527 57.345 0.064 0.000 1.274 208 W CB -0.173 29.274 29.460 -0.022 0.000 1.148 208 W HN 0.486 nan 8.180 nan 0.000 0.498 209 I N 0.703 121.376 120.570 0.172 0.000 2.315 209 I HA -0.336 3.834 4.170 0.000 0.000 0.248 209 I C 2.492 178.616 176.117 0.011 0.000 1.117 209 I CA 1.402 62.742 61.300 0.067 0.000 1.404 209 I CB -0.483 37.583 38.000 0.111 0.000 1.071 209 I HN 0.055 nan 8.210 nan 0.000 0.419 210 Q N -0.664 119.154 119.800 0.030 0.000 2.230 210 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 210 Q C 1.775 177.828 176.000 0.089 0.000 0.963 210 Q CA 1.287 57.103 55.803 0.022 0.000 0.866 210 Q CB 0.002 28.678 28.738 -0.103 0.000 0.931 210 Q HN 0.508 nan 8.270 nan 0.000 0.452 211 Y N 0.675 120.999 120.300 0.040 0.000 2.420 211 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 211 Y C 2.265 178.047 175.900 -0.196 0.000 1.119 211 Y CA 0.800 58.882 58.100 -0.031 0.000 1.229 211 Y CB 0.273 38.593 38.460 -0.233 0.000 1.026 211 Y HN -0.038 nan 8.280 nan 0.000 0.554 212 K N 0.213 120.469 120.400 -0.240 0.000 2.031 212 K HA -0.123 4.197 4.320 0.000 0.000 0.205 212 K C 1.464 177.925 176.600 -0.231 0.000 1.049 212 K CA 1.585 57.633 56.287 -0.398 0.000 0.939 212 K CB 0.110 32.424 32.500 -0.310 0.000 0.717 212 K HN 0.081 nan 8.250 nan 0.000 0.438 213 E N 0.103 120.238 120.200 -0.108 0.000 2.318 213 E HA 0.101 4.451 4.350 0.000 0.000 0.193 213 E C 0.601 177.153 176.600 -0.080 0.000 0.998 213 E CA 0.816 57.163 56.400 -0.088 0.000 0.859 213 E CB 0.500 30.180 29.700 -0.034 0.000 0.812 213 E HN 0.517 nan 8.360 nan 0.000 0.492 214 G N 1.337 110.137 108.800 -0.000 0.000 2.712 214 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 214 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 214 G C -0.517 174.400 174.900 0.029 0.000 1.181 214 G CA -0.399 44.685 45.100 -0.026 0.000 0.762 214 G HN 0.154 nan 8.290 nan 0.000 0.641 215 F N -0.470 119.463 119.950 -0.028 0.000 2.726 215 F HA 0.966 5.493 4.527 -0.000 0.000 0.324 215 F C 0.915 176.690 175.800 -0.040 0.000 1.140 215 F CA -0.296 57.639 58.000 -0.108 0.000 0.964 215 F CB 1.006 39.870 39.000 -0.227 0.000 1.399 215 F HN 2.460 nan 8.300 nan 0.000 0.491 216 G N 0.474 109.394 108.800 0.199 0.000 2.587 216 G HA2 0.165 4.125 3.960 0.000 0.000 0.212 216 G HA3 0.165 4.125 3.960 0.000 0.000 0.212 216 G C -1.939 172.990 174.900 0.049 0.000 1.327 216 G CA -0.415 44.819 45.100 0.223 0.000 0.898 216 G HN 1.234 nan 8.290 nan 0.000 0.551 217 H N -1.370 117.751 119.070 0.085 0.000 2.768 217 H HA 0.724 5.280 4.556 -0.000 0.000 0.371 217 H C 0.038 175.273 175.328 -0.154 0.000 1.151 217 H CA -0.640 55.396 56.048 -0.020 0.000 1.165 217 H CB 1.559 31.321 29.762 0.001 0.000 1.722 217 H HN 0.550 nan 8.280 nan 0.000 0.543 218 L N 1.946 123.090 121.223 -0.132 0.000 2.309 218 L HA 0.572 4.912 4.340 0.000 0.000 0.282 218 L C -0.271 176.544 176.870 -0.091 0.000 1.036 218 L CA -0.603 54.066 54.840 -0.285 0.000 0.806 218 L CB 1.309 43.188 42.059 -0.300 0.000 1.220 218 L HN 0.699 nan 8.230 nan 0.000 0.429 219 S N 1.097 116.757 115.700 -0.068 0.000 2.547 219 S HA 0.501 4.971 4.470 0.000 0.000 0.281 219 S C -2.384 172.278 174.600 0.103 0.000 1.118 219 S CA -1.395 56.807 58.200 0.004 0.000 0.947 219 S CB 2.210 65.404 63.200 -0.009 0.000 1.053 219 S HN 0.283 nan 8.310 nan 0.000 0.482 220 P HA -0.125 nan 4.420 nan 0.000 0.216 220 P C 1.388 178.844 177.300 0.258 0.000 1.150 220 P CA 1.778 64.978 63.100 0.167 0.000 0.843 220 P CB -0.263 31.474 31.700 0.062 0.000 0.787 221 T N -5.119 109.523 114.554 0.147 0.000 3.169 221 T HA 0.279 4.629 4.350 0.000 0.000 0.250 221 T C 1.347 176.083 174.700 0.060 0.000 1.111 221 T CA 0.221 62.392 62.100 0.119 0.000 1.010 221 T CB -1.241 67.656 68.868 0.048 0.000 0.984 221 T HN 0.249 nan 8.240 nan 0.000 0.537 222 G N 2.456 111.225 108.800 -0.051 0.000 2.395 222 G HA2 -0.263 3.697 3.960 0.000 0.000 0.300 222 G HA3 -0.263 3.697 3.960 0.000 0.000 0.300 222 G C 0.432 175.188 174.900 -0.239 0.000 0.998 222 G CA 0.585 45.363 45.100 -0.537 0.000 1.046 222 G HN 1.045 nan 8.290 nan 0.000 0.513 223 T N -3.037 111.449 114.554 -0.114 0.000 3.331 223 T HA 0.560 4.910 4.350 0.000 0.000 0.282 223 T C 0.299 174.980 174.700 -0.032 0.000 1.010 223 T CA 0.314 62.375 62.100 -0.066 0.000 0.928 223 T CB 1.164 70.007 68.868 -0.041 0.000 1.154 223 T HN 0.295 nan 8.240 nan 0.000 0.516 224 T N 1.957 116.515 114.554 0.006 0.000 2.893 224 T HA 0.398 4.748 4.350 0.000 0.000 0.291 224 T C -0.601 174.231 174.700 0.221 0.000 1.028 224 T CA -0.723 61.431 62.100 0.089 0.000 0.995 224 T CB 2.233 71.160 68.868 0.098 0.000 1.051 224 T HN 0.305 nan 8.240 nan 0.000 0.470 225 E N 1.998 122.322 120.200 0.207 0.000 2.331 225 E HA 0.583 4.933 4.350 0.000 0.000 0.272 225 E C -0.763 176.099 176.600 0.437 0.000 1.036 225 E CA -0.307 56.246 56.400 0.255 0.000 0.864 225 E CB 0.812 30.667 29.700 0.260 0.000 1.035 225 E HN 0.547 nan 8.360 nan 0.000 0.408 226 F N -0.392 119.702 119.950 0.240 0.000 2.842 226 F HA 0.443 4.971 4.527 0.000 0.000 0.319 226 F C -2.211 173.630 175.800 0.069 0.000 1.159 226 F CA -1.288 56.749 58.000 0.061 0.000 0.902 226 F CB 1.088 40.078 39.000 -0.016 0.000 1.311 226 F HN 0.519 nan 8.300 nan 0.000 0.453 227 W N 4.884 125.948 121.300 -0.393 0.000 2.647 227 W HA 0.412 5.072 4.660 0.000 0.000 0.328 227 W C -0.494 175.930 176.519 -0.158 0.000 1.018 227 W CA -0.920 56.175 57.345 -0.417 0.000 1.245 227 W CB 2.128 30.973 29.460 -1.025 0.000 1.356 227 W HN 0.877 nan 8.180 nan 0.000 0.443 228 L N 5.250 126.250 121.223 -0.372 0.000 2.042 228 L HA 0.161 4.501 4.340 0.000 0.000 0.210 228 L C 0.908 177.533 176.870 -0.408 0.000 1.076 228 L CA 2.776 57.479 54.840 -0.229 0.000 0.749 228 L CB -0.691 41.314 42.059 -0.090 0.000 0.893 228 L HN 0.690 nan 8.230 nan 0.000 0.432 229 G N -1.766 106.601 108.800 -0.722 0.000 2.931 229 G HA2 -0.173 3.787 3.960 0.000 0.000 0.675 229 G HA3 -0.173 3.787 3.960 0.000 0.000 0.675 229 G C 0.017 174.604 174.900 -0.521 0.000 1.339 229 G CA -0.050 44.807 45.100 -0.405 0.000 0.866 229 G HN 0.244 nan 8.290 nan 0.000 0.616 230 N N -0.014 118.368 118.700 -0.529 0.000 2.120 230 N HA -0.131 4.609 4.740 0.000 0.000 0.188 230 N C 1.978 176.998 175.510 -0.817 0.000 1.024 230 N CA 1.398 53.895 53.050 -0.921 0.000 0.852 230 N CB 0.048 37.451 38.487 -1.806 0.000 1.003 230 N HN 0.607 nan 8.380 nan 0.000 0.424 231 E N 1.658 121.490 120.200 -0.613 0.000 2.077 231 E HA -0.140 4.210 4.350 0.000 0.000 0.193 231 E C 1.475 177.964 176.600 -0.185 0.000 0.989 231 E CA 1.468 57.779 56.400 -0.148 0.000 0.800 231 E CB 0.118 29.781 29.700 -0.061 0.000 0.746 231 E HN 0.221 nan 8.360 nan 0.000 0.452 232 K N -0.266 119.888 120.400 -0.409 0.000 2.057 232 K HA -0.031 4.289 4.320 0.000 0.000 0.206 232 K C 2.225 178.649 176.600 -0.294 0.000 1.050 232 K CA 1.418 57.363 56.287 -0.571 0.000 0.935 232 K CB -0.172 31.768 32.500 -0.935 0.000 0.715 232 K HN 0.195 nan 8.250 nan 0.000 0.439 233 I N 0.289 120.662 120.570 -0.329 0.000 2.226 233 I HA -0.285 3.885 4.170 0.000 0.000 0.245 233 I C 2.542 178.558 176.117 -0.170 0.000 1.100 233 I CA 1.378 62.492 61.300 -0.311 0.000 1.374 233 I CB -0.391 37.275 38.000 -0.557 0.000 1.057 233 I HN 0.249 nan 8.210 nan 0.000 0.413 234 H N 1.588 120.547 119.070 -0.184 0.000 2.352 234 H HA -0.165 4.391 4.556 0.000 0.000 0.299 234 H C 2.067 177.361 175.328 -0.056 0.000 1.097 234 H CA 1.861 57.867 56.048 -0.071 0.000 1.311 234 H CB -0.313 29.498 29.762 0.083 0.000 1.377 234 H HN 0.205 nan 8.280 nan 0.000 0.504 235 L N -0.325 120.761 121.223 -0.230 0.000 2.017 235 L HA -0.143 4.197 4.340 0.000 0.000 0.208 235 L C 2.625 179.418 176.870 -0.128 0.000 1.073 235 L CA 1.501 56.209 54.840 -0.219 0.000 0.745 235 L CB -0.406 41.634 42.059 -0.032 0.000 0.894 235 L HN 0.329 nan 8.230 nan 0.000 0.432 236 I N -0.263 120.258 120.570 -0.081 0.000 2.252 236 I HA -0.247 3.923 4.170 0.000 0.000 0.245 236 I C 2.629 178.532 176.117 -0.356 0.000 1.102 236 I CA 1.601 62.825 61.300 -0.126 0.000 1.385 236 I CB -0.436 37.486 38.000 -0.129 0.000 1.064 236 I HN 0.313 nan 8.210 nan 0.000 0.414 237 S N -0.557 114.916 115.700 -0.379 0.000 2.522 237 S HA -0.063 4.407 4.470 0.000 0.000 0.227 237 S C 1.536 176.096 174.600 -0.067 0.000 0.986 237 S CA 0.955 58.943 58.200 -0.353 0.000 0.929 237 S CB -0.689 62.368 63.200 -0.239 0.000 0.769 237 S HN 0.593 nan 8.310 nan 0.000 0.529 238 T N -1.760 112.727 114.554 -0.113 0.000 3.145 238 T HA 0.301 4.651 4.350 0.000 0.000 0.281 238 T C 0.048 174.734 174.700 -0.023 0.000 1.003 238 T CA -0.591 61.470 62.100 -0.064 0.000 0.901 238 T CB -0.298 68.478 68.868 -0.154 0.000 1.112 238 T HN 0.315 nan 8.240 nan 0.000 0.535 239 Q N 2.497 122.316 119.800 0.032 0.000 2.263 239 Q HA 0.215 4.555 4.340 0.000 0.000 0.289 239 Q C -0.031 176.006 176.000 0.061 0.000 1.061 239 Q CA -0.090 55.744 55.803 0.052 0.000 0.927 239 Q CB 0.373 29.174 28.738 0.105 0.000 1.154 239 Q HN 0.414 nan 8.270 nan 0.000 0.378 240 S N 2.160 117.881 115.700 0.035 0.000 3.116 240 S HA -0.113 4.357 4.470 0.000 0.000 0.373 240 S C 0.266 174.888 174.600 0.036 0.000 1.193 240 S CA 0.305 58.523 58.200 0.031 0.000 0.972 240 S CB -0.036 63.177 63.200 0.022 0.000 0.671 240 S HN 0.844 nan 8.310 nan 0.000 0.488 241 A N 3.631 126.470 122.820 0.033 0.000 1.568 241 A HA -0.096 4.224 4.320 0.000 0.000 0.305 241 A C 0.181 177.777 177.584 0.020 0.000 1.089 241 A CA 0.628 52.682 52.037 0.028 0.000 1.307 241 A CB -1.064 17.948 19.000 0.019 0.000 0.871 241 A HN 0.692 nan 8.150 nan 0.000 0.211 242 I N 4.655 125.239 120.570 0.024 0.000 2.623 242 I HA 0.125 4.295 4.170 0.000 0.000 0.265 242 I C -2.424 173.677 176.117 -0.027 0.000 1.365 242 I CA -1.248 60.036 61.300 -0.028 0.000 1.203 242 I CB 1.516 39.477 38.000 -0.065 0.000 1.522 242 I HN 0.511 nan 8.210 nan 0.000 0.442 243 P HA 0.241 nan 4.420 nan 0.000 0.268 243 P C -0.985 176.323 177.300 0.015 0.000 1.205 243 P CA 0.342 63.472 63.100 0.050 0.000 0.771 243 P CB 0.992 32.711 31.700 0.032 0.000 0.858 244 Y N 0.829 121.224 120.300 0.159 0.000 2.596 244 Y HA 0.603 5.153 4.550 -0.000 0.000 0.326 244 Y C 0.623 176.697 175.900 0.290 0.000 1.167 244 Y CA -0.455 57.780 58.100 0.224 0.000 1.246 244 Y CB 1.726 40.355 38.460 0.282 0.000 1.347 244 Y HN 0.489 nan 8.280 nan 0.000 0.515 245 A N 1.384 124.497 122.820 0.487 0.000 2.475 245 A HA 0.692 5.012 4.320 0.000 0.000 0.301 245 A C -2.221 175.558 177.584 0.325 0.000 1.059 245 A CA -0.621 51.659 52.037 0.405 0.000 0.710 245 A CB 1.369 20.596 19.000 0.378 0.000 1.288 245 A HN 0.610 nan 8.150 nan 0.000 0.408 246 L N 1.377 122.721 121.223 0.202 0.000 2.341 246 L HA 0.824 5.164 4.340 0.000 0.000 0.278 246 L C -0.179 176.750 176.870 0.098 0.000 1.005 246 L CA -0.323 54.512 54.840 -0.008 0.000 0.818 246 L CB 1.521 43.312 42.059 -0.447 0.000 1.259 246 L HN 0.766 nan 8.230 nan 0.000 0.418 247 R N 4.140 124.660 120.500 0.032 0.000 2.437 247 R HA 0.765 5.105 4.340 0.000 0.000 0.310 247 R C -1.796 174.343 176.300 -0.268 0.000 0.955 247 R CA -0.638 55.381 56.100 -0.134 0.000 0.851 247 R CB 1.707 31.792 30.300 -0.358 0.000 1.161 247 R HN 0.606 nan 8.270 nan 0.000 0.446 248 V N 3.930 123.670 119.914 -0.291 0.000 2.472 248 V HA 0.365 4.485 4.120 0.000 0.000 0.290 248 V C -0.277 175.509 176.094 -0.514 0.000 1.037 248 V CA -0.476 61.568 62.300 -0.427 0.000 0.908 248 V CB 1.681 33.146 31.823 -0.597 0.000 0.985 248 V HN 0.824 nan 8.190 nan 0.000 0.454 249 E N 4.419 124.318 120.200 -0.501 0.000 2.224 249 E HA 0.545 4.895 4.350 0.000 0.000 0.265 249 E C -1.678 174.643 176.600 -0.464 0.000 0.878 249 E CA -0.698 55.413 56.400 -0.481 0.000 0.759 249 E CB 2.072 31.527 29.700 -0.407 0.000 1.164 249 E HN 0.313 nan 8.360 nan 0.000 0.414 250 L N 1.564 122.470 121.223 -0.528 0.000 2.323 250 L HA 0.580 4.920 4.340 0.000 0.000 0.265 250 L C -0.153 176.546 176.870 -0.285 0.000 1.012 250 L CA -0.693 53.902 54.840 -0.407 0.000 0.820 250 L CB 1.338 43.116 42.059 -0.469 0.000 1.334 250 L HN 0.638 nan 8.230 nan 0.000 0.427 251 E N 0.701 120.847 120.200 -0.089 0.000 2.274 251 E HA 0.311 4.661 4.350 0.000 0.000 0.269 251 E C -1.367 175.301 176.600 0.113 0.000 0.891 251 E CA -0.512 55.896 56.400 0.012 0.000 0.784 251 E CB 2.061 31.701 29.700 -0.099 0.000 1.225 251 E HN 0.762 nan 8.360 nan 0.000 0.412 252 D N 1.884 122.484 120.400 0.334 0.000 2.398 252 D HA 0.028 4.668 4.640 0.000 0.000 0.264 252 D C 0.280 176.629 176.300 0.082 0.000 1.263 252 D CA -0.197 54.014 54.000 0.352 0.000 1.037 252 D CB 0.300 41.334 40.800 0.390 0.000 1.101 252 D HN 0.486 nan 8.370 nan 0.000 0.551 253 W N -1.233 120.216 121.300 0.249 0.000 3.405 253 W HA 0.278 4.938 4.660 0.000 0.000 0.300 253 W C 0.723 177.316 176.519 0.122 0.000 1.286 253 W CA -0.377 57.056 57.345 0.146 0.000 1.762 253 W CB -0.277 29.248 29.460 0.109 0.000 1.087 253 W HN 0.241 nan 8.180 nan 0.000 0.703 254 N N -0.363 118.482 118.700 0.242 0.000 2.200 254 N HA 0.126 4.866 4.740 0.000 0.000 0.224 254 N C 1.479 177.048 175.510 0.098 0.000 1.179 254 N CA 0.833 53.976 53.050 0.154 0.000 0.877 254 N CB 1.011 39.567 38.487 0.115 0.000 1.072 254 N HN 0.185 nan 8.380 nan 0.000 0.519 255 G N 1.300 110.146 108.800 0.077 0.000 2.205 255 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 255 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 255 G C 0.327 175.264 174.900 0.061 0.000 0.980 255 G CA -0.017 45.110 45.100 0.045 0.000 0.632 255 G HN 0.315 nan 8.290 nan 0.000 0.533 256 R N 0.850 121.415 120.500 0.109 0.000 2.531 256 R HA 0.604 4.944 4.340 0.000 0.000 0.273 256 R C 0.580 177.009 176.300 0.214 0.000 1.070 256 R CA 0.645 56.838 56.100 0.155 0.000 1.112 256 R CB 0.861 31.273 30.300 0.186 0.000 1.049 256 R HN 0.433 nan 8.270 nan 0.000 0.508 257 T N -2.067 112.576 114.554 0.149 0.000 2.896 257 T HA 0.634 4.984 4.350 0.000 0.000 0.297 257 T C -0.525 174.082 174.700 -0.155 0.000 1.108 257 T CA -0.897 61.198 62.100 -0.009 0.000 1.004 257 T CB 1.865 70.675 68.868 -0.097 0.000 1.159 257 T HN 0.626 nan 8.240 nan 0.000 0.499 258 S N 0.272 115.659 115.700 -0.521 0.000 2.720 258 S HA 0.959 5.429 4.470 0.000 0.000 0.287 258 S C -0.593 173.651 174.600 -0.593 0.000 1.168 258 S CA -0.443 57.378 58.200 -0.632 0.000 0.832 258 S CB 1.553 63.984 63.200 -1.281 0.000 1.166 258 S HN 1.695 nan 8.310 nan 0.000 0.493 259 T N -2.693 111.575 114.554 -0.476 0.000 2.821 259 T HA 0.851 5.201 4.350 0.000 0.000 0.306 259 T C -1.083 173.444 174.700 -0.289 0.000 1.313 259 T CA -0.568 61.285 62.100 -0.411 0.000 1.012 259 T CB 1.202 69.882 68.868 -0.313 0.000 1.298 259 T HN 1.909 nan 8.240 nan 0.000 0.502 260 A N 1.462 124.126 122.820 -0.260 0.000 2.408 260 A HA 0.723 5.043 4.320 0.000 0.000 0.295 260 A C -1.717 175.762 177.584 -0.175 0.000 1.040 260 A CA -0.778 51.222 52.037 -0.062 0.000 0.707 260 A CB 1.386 20.456 19.000 0.117 0.000 1.235 260 A HN 0.778 nan 8.150 nan 0.000 0.418 261 D N 0.643 120.846 120.400 -0.328 0.000 2.350 261 D HA 0.625 5.265 4.640 0.000 0.000 0.245 261 D C -1.417 174.531 176.300 -0.586 0.000 1.036 261 D CA 0.418 54.229 54.000 -0.314 0.000 0.848 261 D CB 1.228 41.907 40.800 -0.201 0.000 1.307 261 D HN 0.388 nan 8.370 nan 0.000 0.469 262 Y N 0.239 120.531 120.300 -0.013 0.000 2.391 262 Y HA 0.584 5.134 4.550 -0.000 0.000 0.341 262 Y C 0.267 176.137 175.900 -0.050 0.000 0.965 262 Y CA -1.132 56.919 58.100 -0.081 0.000 1.067 262 Y CB 1.872 40.237 38.460 -0.158 0.000 1.199 262 Y HN 0.390 nan 8.280 nan 0.000 0.450 263 A N 3.756 126.472 122.820 -0.174 0.000 2.304 263 A HA 0.689 5.009 4.320 0.000 0.000 0.301 263 A C 0.045 177.505 177.584 -0.206 0.000 1.132 263 A CA -0.657 51.122 52.037 -0.429 0.000 0.819 263 A CB 0.224 18.438 19.000 -1.310 0.000 1.094 263 A HN 0.877 nan 8.150 nan 0.000 0.492 264 M N 0.490 119.977 119.600 -0.189 0.000 2.297 264 M HA -0.167 4.313 4.480 0.000 0.000 0.200 264 M C -0.437 175.970 176.300 0.178 0.000 0.414 264 M CA 0.416 55.711 55.300 -0.008 0.000 0.449 264 M CB -2.604 29.966 32.600 -0.050 0.000 1.436 264 M HN 0.704 nan 8.290 nan 0.000 0.912 265 F N 2.232 122.272 119.950 0.149 0.000 2.484 265 F HA 0.486 5.013 4.527 0.000 0.000 0.360 265 F C 0.541 176.423 175.800 0.136 0.000 1.101 265 F CA 0.590 58.700 58.000 0.184 0.000 1.251 265 F CB 0.543 39.679 39.000 0.227 0.000 1.132 265 F HN 0.224 nan 8.300 nan 0.000 0.570 266 K N 4.430 124.321 120.400 -0.848 0.000 2.546 266 K HA 0.591 4.911 4.320 0.000 0.000 0.264 266 K C -1.867 174.243 176.600 -0.816 0.000 0.937 266 K CA -1.053 54.828 56.287 -0.677 0.000 0.833 266 K CB 2.663 35.020 32.500 -0.239 0.000 1.378 266 K HN 0.360 nan 8.250 nan 0.000 0.432 267 V N 1.746 121.381 119.914 -0.466 0.000 2.443 267 V HA 0.360 4.480 4.120 0.000 0.000 0.293 267 V C 0.448 176.597 176.094 0.092 0.000 1.021 267 V CA -0.722 61.462 62.300 -0.193 0.000 0.848 267 V CB 1.531 33.292 31.823 -0.104 0.000 0.998 267 V HN 0.954 nan 8.190 nan 0.000 0.424 268 G N 6.426 115.259 108.800 0.055 0.000 2.716 268 G HA2 0.394 4.354 3.960 0.000 0.000 0.251 268 G HA3 0.394 4.354 3.960 0.000 0.000 0.251 268 G C -2.421 172.283 174.900 -0.325 0.000 1.224 268 G CA -0.664 44.421 45.100 -0.025 0.000 0.891 268 G HN 0.538 nan 8.290 nan 0.000 0.561 269 P HA 0.162 nan 4.420 nan 0.000 0.278 269 P C 0.377 177.200 177.300 -0.795 0.000 1.258 269 P CA -0.351 62.147 63.100 -1.005 0.000 0.811 269 P CB 1.718 33.013 31.700 -0.676 0.000 1.063 270 E N 1.352 120.951 120.200 -1.002 0.000 2.219 270 E HA -0.233 4.117 4.350 0.000 0.000 0.198 270 E C 1.801 178.196 176.600 -0.342 0.000 0.998 270 E CA 1.547 57.407 56.400 -0.901 0.000 0.818 270 E CB -0.547 28.885 29.700 -0.447 0.000 0.741 270 E HN 0.487 nan 8.360 nan 0.000 0.477 271 A N 0.528 123.196 122.820 -0.253 0.000 2.070 271 A HA -0.163 4.157 4.320 0.000 0.000 0.220 271 A C 1.557 179.069 177.584 -0.120 0.000 1.159 271 A CA 1.627 53.581 52.037 -0.140 0.000 0.656 271 A CB -0.015 18.923 19.000 -0.103 0.000 0.800 271 A HN 0.276 nan 8.150 nan 0.000 0.453 272 D N -0.934 119.376 120.400 -0.150 0.000 2.696 272 D HA 0.162 4.802 4.640 0.000 0.000 0.269 272 D C -0.216 176.071 176.300 -0.021 0.000 1.319 272 D CA -0.193 53.761 54.000 -0.077 0.000 0.826 272 D CB -0.192 40.569 40.800 -0.066 0.000 1.086 272 D HN 0.041 nan 8.370 nan 0.000 0.481 273 K N 0.656 121.047 120.400 -0.014 0.000 3.035 273 K HA -0.266 4.054 4.320 0.000 0.000 0.262 273 K C -0.533 176.298 176.600 0.385 0.000 1.024 273 K CA 0.462 56.904 56.287 0.258 0.000 0.748 273 K CB -2.667 29.985 32.500 0.254 0.000 1.247 273 K HN 0.515 nan 8.250 nan 0.000 0.482 274 Y N -1.512 118.902 120.300 0.189 0.000 3.037 274 Y HA -0.295 4.255 4.550 0.000 0.000 0.204 274 Y C 1.008 177.096 175.900 0.312 0.000 1.275 274 Y CA 1.135 59.315 58.100 0.134 0.000 1.066 274 Y CB -1.752 36.723 38.460 0.024 0.000 1.305 274 Y HN 0.325 nan 8.280 nan 0.000 0.499 275 R N 1.361 122.032 120.500 0.284 0.000 2.538 275 R HA 0.240 4.580 4.340 0.000 0.000 0.282 275 R C 0.179 176.493 176.300 0.023 0.000 1.009 275 R CA -0.284 55.940 56.100 0.207 0.000 1.063 275 R CB 0.300 30.639 30.300 0.065 0.000 0.945 275 R HN 0.507 nan 8.270 nan 0.000 0.414 276 L N 5.244 126.340 121.223 -0.212 0.000 2.290 276 L HA 0.337 4.677 4.340 0.000 0.000 0.284 276 L C -0.609 176.021 176.870 -0.399 0.000 1.078 276 L CA 0.010 54.464 54.840 -0.643 0.000 0.815 276 L CB 1.166 42.319 42.059 -1.511 0.000 1.162 276 L HN 0.884 nan 8.230 nan 0.000 0.435 277 T N 1.263 115.611 114.554 -0.344 0.000 2.883 277 T HA 0.731 5.081 4.350 0.000 0.000 0.301 277 T C -1.003 173.647 174.700 -0.083 0.000 1.158 277 T CA -0.618 61.325 62.100 -0.261 0.000 1.007 277 T CB 1.794 70.543 68.868 -0.199 0.000 1.186 277 T HN 0.695 nan 8.240 nan 0.000 0.499 278 Y N -1.622 118.654 120.300 -0.040 0.000 2.620 278 Y HA 0.771 5.321 4.550 0.000 0.000 0.331 278 Y C 0.579 176.528 175.900 0.082 0.000 1.173 278 Y CA -1.038 57.096 58.100 0.057 0.000 1.076 278 Y CB 0.706 39.286 38.460 0.201 0.000 1.336 278 Y HN 0.782 nan 8.280 nan 0.000 0.459 279 A N 1.582 124.559 122.820 0.262 0.000 1.930 279 A HA 0.359 4.679 4.320 0.000 0.000 0.215 279 A C -0.159 177.741 177.584 0.528 0.000 1.176 279 A CA 2.038 54.240 52.037 0.276 0.000 0.632 279 A CB -0.557 18.605 19.000 0.271 0.000 0.819 279 A HN 1.282 nan 8.150 nan 0.000 0.445 280 Y N -5.711 114.896 120.300 0.511 0.000 2.765 280 Y HA 0.513 5.063 4.550 0.000 0.000 0.350 280 Y C -1.022 175.162 175.900 0.474 0.000 1.196 280 Y CA -2.460 55.948 58.100 0.513 0.000 1.119 280 Y CB 0.012 38.634 38.460 0.269 0.000 1.368 280 Y HN 0.067 nan 8.280 nan 0.000 0.463 281 F N 3.002 123.196 119.950 0.407 0.000 2.466 281 F HA 0.644 5.171 4.527 0.000 0.000 0.363 281 F C 0.827 176.683 175.800 0.094 0.000 1.109 281 F CA -0.355 57.671 58.000 0.044 0.000 1.161 281 F CB 1.109 40.172 39.000 0.105 0.000 1.117 281 F HN 0.809 nan 8.300 nan 0.000 0.539 282 A N 4.655 127.143 122.820 -0.554 0.000 2.235 282 A HA 0.507 4.827 4.320 0.000 0.000 0.208 282 A C 1.174 178.342 177.584 -0.694 0.000 1.172 282 A CA 0.714 52.534 52.037 -0.361 0.000 0.786 282 A CB -1.268 17.648 19.000 -0.139 0.000 0.804 282 A HN 1.657 nan 8.150 nan 0.000 0.479 283 G N -3.081 104.664 108.800 -1.757 0.000 2.479 283 G HA2 0.525 4.485 3.960 0.000 0.000 0.686 283 G HA3 0.525 4.485 3.960 0.000 0.000 0.686 283 G C 0.016 174.522 174.900 -0.657 0.000 1.295 283 G CA -0.336 44.017 45.100 -1.245 0.000 0.922 283 G HN 2.277 nan 8.290 nan 0.000 0.582 284 G N -0.535 108.190 108.800 -0.125 0.000 2.277 284 G HA2 0.556 4.516 3.960 0.000 0.000 0.272 284 G HA3 0.556 4.516 3.960 0.000 0.000 0.272 284 G C 0.196 175.157 174.900 0.102 0.000 1.692 284 G CA 0.625 45.716 45.100 -0.015 0.000 0.926 284 G HN 1.817 nan 8.290 nan 0.000 0.720 285 D N 0.334 120.743 120.400 0.015 0.000 2.403 285 D HA 0.062 4.702 4.640 0.000 0.000 0.227 285 D C 1.855 178.175 176.300 0.034 0.000 0.995 285 D CA 1.138 55.172 54.000 0.057 0.000 0.928 285 D CB 0.049 40.876 40.800 0.045 0.000 0.887 285 D HN 0.793 nan 8.370 nan 0.000 0.529 286 A N 0.248 123.014 122.820 -0.090 0.000 2.072 286 A HA 0.473 4.793 4.320 0.000 0.000 0.216 286 A C 1.364 179.113 177.584 0.275 0.000 1.156 286 A CA 0.782 52.688 52.037 -0.219 0.000 0.701 286 A CB -0.455 18.245 19.000 -0.501 0.000 0.816 286 A HN 0.666 nan 8.150 nan 0.000 0.458 287 G N -0.556 108.409 108.800 0.275 0.000 2.692 287 G HA2 -0.019 3.941 3.960 0.000 0.000 0.686 287 G HA3 -0.019 3.941 3.960 0.000 0.000 0.686 287 G C -0.751 174.138 174.900 -0.018 0.000 1.243 287 G CA -0.106 45.095 45.100 0.169 0.000 0.782 287 G HN 0.375 nan 8.290 nan 0.000 0.625 288 D N 1.188 121.259 120.400 -0.548 0.000 2.508 288 D HA 0.548 5.188 4.640 0.000 0.000 0.224 288 D C 1.493 177.617 176.300 -0.292 0.000 1.171 288 D CA 0.791 54.331 54.000 -0.767 0.000 1.006 288 D CB 0.307 40.323 40.800 -1.306 0.000 1.073 288 D HN 0.922 nan 8.370 nan 0.000 0.513 289 A N 3.050 125.595 122.820 -0.458 0.000 2.015 289 A HA -0.113 4.207 4.320 0.000 0.000 0.219 289 A C 1.531 179.058 177.584 -0.094 0.000 1.163 289 A CA 0.562 52.195 52.037 -0.672 0.000 0.646 289 A CB -0.529 17.292 19.000 -1.965 0.000 0.806 289 A HN 0.499 nan 8.150 nan 0.000 0.448 290 F N 0.063 119.988 119.950 -0.042 0.000 2.699 290 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 290 F C 1.600 177.546 175.800 0.244 0.000 1.154 290 F CA 0.818 58.926 58.000 0.179 0.000 1.457 290 F CB -0.619 38.366 39.000 -0.025 0.000 1.106 290 F HN 0.343 nan 8.300 nan 0.000 0.585 291 D N -0.437 120.162 120.400 0.331 0.000 2.339 291 D HA 0.281 4.921 4.640 0.000 0.000 0.217 291 D C 0.910 177.296 176.300 0.144 0.000 1.050 291 D CA 0.875 55.014 54.000 0.231 0.000 0.856 291 D CB 0.138 41.037 40.800 0.165 0.000 0.922 291 D HN 0.235 nan 8.370 nan 0.000 0.518 292 G N -0.262 108.637 108.800 0.165 0.000 2.712 292 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 292 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 292 G C -0.958 174.017 174.900 0.125 0.000 1.321 292 G CA -0.453 44.727 45.100 0.133 0.000 0.813 292 G HN 0.202 nan 8.290 nan 0.000 0.599 293 F N 0.986 120.858 119.950 -0.130 0.000 2.556 293 F HA 0.522 5.049 4.527 0.000 0.000 0.314 293 F C -0.145 175.476 175.800 -0.299 0.000 1.106 293 F CA -1.217 56.590 58.000 -0.320 0.000 0.911 293 F CB 1.902 40.511 39.000 -0.652 0.000 1.190 293 F HN 0.442 nan 8.300 nan 0.000 0.448 294 D N 6.714 126.613 120.400 -0.836 0.000 2.455 294 D HA 0.029 4.669 4.640 0.000 0.000 0.234 294 D C 0.903 176.857 176.300 -0.578 0.000 1.224 294 D CA 0.392 54.083 54.000 -0.515 0.000 0.999 294 D CB 0.168 40.719 40.800 -0.414 0.000 1.072 294 D HN 0.490 nan 8.370 nan 0.000 0.514 295 F N 0.920 120.802 119.950 -0.114 0.000 2.494 295 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 295 F C 2.334 178.140 175.800 0.009 0.000 1.106 295 F CA 0.863 58.905 58.000 0.069 0.000 1.452 295 F CB -0.080 38.994 39.000 0.123 0.000 1.085 295 F HN 0.553 nan 8.300 nan 0.000 0.569 296 G N 0.255 109.111 108.800 0.092 0.000 2.779 296 G HA2 -0.422 3.538 3.960 0.000 0.000 0.230 296 G HA3 -0.422 3.538 3.960 0.000 0.000 0.230 296 G C 0.911 175.866 174.900 0.092 0.000 1.243 296 G CA 0.513 45.647 45.100 0.057 0.000 0.769 296 G HN 0.457 nan 8.290 nan 0.000 0.516 297 D N 1.818 122.299 120.400 0.133 0.000 2.494 297 D HA 0.531 5.171 4.640 0.000 0.000 0.249 297 D C 0.555 176.910 176.300 0.091 0.000 1.223 297 D CA 1.159 55.221 54.000 0.105 0.000 0.865 297 D CB -0.281 40.587 40.800 0.114 0.000 0.974 297 D HN 1.468 nan 8.370 nan 0.000 0.491 298 A N 0.495 123.375 122.820 0.099 0.000 2.605 298 A HA 0.554 4.874 4.320 0.000 0.000 0.294 298 A C -3.005 174.648 177.584 0.115 0.000 1.062 298 A CA -1.351 50.745 52.037 0.098 0.000 0.682 298 A CB 0.983 20.039 19.000 0.094 0.000 1.278 298 A HN -0.024 nan 8.150 nan 0.000 0.410 299 P HA 0.409 nan 4.420 nan 0.000 0.276 299 P C -0.144 177.286 177.300 0.217 0.000 1.264 299 P CA 0.572 63.756 63.100 0.140 0.000 0.769 299 P CB 0.815 32.600 31.700 0.140 0.000 0.840 300 S N 1.707 117.481 115.700 0.122 0.000 3.706 300 S HA -0.217 4.253 4.470 0.000 0.000 0.363 300 S C 1.438 176.159 174.600 0.202 0.000 0.999 300 S CA 0.562 58.811 58.200 0.081 0.000 1.143 300 S CB -1.532 61.622 63.200 -0.078 0.000 0.902 300 S HN 0.723 nan 8.310 nan 0.000 0.476 301 A N 1.136 124.077 122.820 0.202 0.000 1.883 301 A HA -0.165 4.155 4.320 0.000 0.000 0.217 301 A C 1.917 179.639 177.584 0.230 0.000 1.186 301 A CA 2.241 54.437 52.037 0.265 0.000 0.624 301 A CB -0.486 18.674 19.000 0.268 0.000 0.822 301 A HN 0.621 nan 8.150 nan 0.000 0.444 302 K N -0.832 119.635 120.400 0.112 0.000 2.057 302 K HA -0.154 4.166 4.320 0.000 0.000 0.207 302 K C 1.630 178.264 176.600 0.057 0.000 1.049 302 K CA 1.908 58.232 56.287 0.062 0.000 0.931 302 K CB -0.613 31.883 32.500 -0.007 0.000 0.714 302 K HN 0.386 nan 8.250 nan 0.000 0.440 303 F N -0.279 119.597 119.950 -0.123 0.000 2.234 303 F HA 0.016 4.543 4.527 0.000 0.000 0.299 303 F C 1.019 176.664 175.800 -0.258 0.000 1.087 303 F CA 1.087 58.935 58.000 -0.252 0.000 1.340 303 F CB 0.017 38.744 39.000 -0.454 0.000 1.031 303 F HN 0.000 nan 8.300 nan 0.000 0.500 304 F N -0.119 119.808 119.950 -0.038 0.000 2.776 304 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 304 F C 2.003 177.716 175.800 -0.145 0.000 1.116 304 F CA 0.846 58.767 58.000 -0.131 0.000 1.375 304 F CB -0.805 38.199 39.000 0.006 0.000 1.109 304 F HN 0.023 nan 8.300 nan 0.000 0.585 305 T N -3.327 111.274 114.554 0.078 0.000 3.174 305 T HA 0.210 4.560 4.350 0.000 0.000 0.269 305 T C 0.576 175.223 174.700 -0.087 0.000 1.017 305 T CA -0.121 62.012 62.100 0.055 0.000 0.899 305 T CB -0.619 68.437 68.868 0.314 0.000 1.077 305 T HN 0.040 nan 8.240 nan 0.000 0.552 306 S N 0.488 116.094 115.700 -0.157 0.000 2.610 306 S HA 0.434 4.904 4.470 0.000 0.000 0.273 306 S C 0.205 174.627 174.600 -0.297 0.000 1.274 306 S CA -0.512 57.626 58.200 -0.103 0.000 1.023 306 S CB 0.942 64.089 63.200 -0.089 0.000 0.962 306 S HN 0.438 nan 8.310 nan 0.000 0.523 307 H N -0.337 118.755 119.070 0.037 0.000 2.855 307 H HA 0.371 4.927 4.556 0.000 0.000 0.259 307 H C 0.331 175.524 175.328 -0.225 0.000 0.972 307 H CA -0.241 55.740 56.048 -0.111 0.000 1.213 307 H CB -0.058 29.519 29.762 -0.308 0.000 1.451 307 H HN 0.522 nan 8.280 nan 0.000 0.484 308 N N 1.194 119.843 118.700 -0.086 0.000 2.359 308 N HA -0.007 4.733 4.740 0.000 0.000 0.261 308 N C 1.300 176.664 175.510 -0.244 0.000 1.267 308 N CA 1.553 54.417 53.050 -0.309 0.000 0.864 308 N CB 0.432 38.593 38.487 -0.544 0.000 1.063 308 N HN 0.728 nan 8.380 nan 0.000 0.474 309 G N 2.673 111.324 108.800 -0.247 0.000 2.225 309 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 309 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 309 G C 0.294 175.155 174.900 -0.065 0.000 0.988 309 G CA 0.187 45.199 45.100 -0.147 0.000 0.625 309 G HN 0.527 nan 8.290 nan 0.000 0.527 310 M N 1.365 120.939 119.600 -0.044 0.000 2.245 310 M HA 0.293 4.773 4.480 0.000 0.000 0.344 310 M C 1.026 177.445 176.300 0.199 0.000 1.170 310 M CA 0.266 55.606 55.300 0.065 0.000 1.135 310 M CB 0.369 33.031 32.600 0.103 0.000 1.574 310 M HN 0.388 nan 8.290 nan 0.000 0.452 311 Q N 0.661 120.586 119.800 0.208 0.000 2.318 311 Q HA 0.367 4.707 4.340 0.000 0.000 0.222 311 Q C -0.861 175.376 176.000 0.395 0.000 1.003 311 Q CA -0.433 55.554 55.803 0.307 0.000 0.936 311 Q CB 0.896 29.749 28.738 0.192 0.000 1.204 311 Q HN 0.502 nan 8.270 nan 0.000 0.524 312 F N 0.152 120.282 119.950 0.299 0.000 2.375 312 F HA 0.258 4.785 4.527 0.000 0.000 0.333 312 F C -0.309 175.624 175.800 0.222 0.000 1.104 312 F CA 0.234 58.252 58.000 0.031 0.000 1.149 312 F CB 1.175 40.112 39.000 -0.105 0.000 1.190 312 F HN 0.267 nan 8.300 nan 0.000 0.533 313 S N 1.694 117.105 115.700 -0.482 0.000 2.540 313 S HA 0.622 5.092 4.470 0.000 0.000 0.275 313 S C -0.748 173.732 174.600 -0.200 0.000 1.123 313 S CA -0.729 57.401 58.200 -0.117 0.000 0.907 313 S CB 1.842 64.989 63.200 -0.089 0.000 1.081 313 S HN 0.800 nan 8.310 nan 0.000 0.476 314 T N -0.761 113.839 114.554 0.078 0.000 2.907 314 T HA 0.505 4.855 4.350 0.000 0.000 0.290 314 T C 1.317 176.048 174.700 0.051 0.000 1.066 314 T CA -1.041 61.097 62.100 0.062 0.000 1.012 314 T CB 0.818 69.791 68.868 0.176 0.000 1.184 314 T HN 0.836 nan 8.240 nan 0.000 0.522 315 W N 1.734 123.100 121.300 0.110 0.000 2.342 315 W HA -0.125 4.535 4.660 -0.000 0.000 0.297 315 W C 0.423 176.982 176.519 0.067 0.000 1.213 315 W CA 1.853 59.247 57.345 0.082 0.000 1.251 315 W CB -0.879 28.630 29.460 0.081 0.000 1.136 315 W HN 0.754 nan 8.180 nan 0.000 0.526 316 D N -0.208 119.694 120.400 -0.831 0.000 2.328 316 D HA 0.014 4.654 4.640 0.000 0.000 0.221 316 D C -0.462 175.594 176.300 -0.406 0.000 1.072 316 D CA -0.044 53.459 54.000 -0.829 0.000 0.850 316 D CB -0.940 38.912 40.800 -1.579 0.000 0.922 316 D HN 0.258 nan 8.370 nan 0.000 0.516 317 N N 0.586 119.125 118.700 -0.268 0.000 2.722 317 N HA 0.019 4.759 4.740 0.000 0.000 0.242 317 N C -1.695 173.704 175.510 -0.185 0.000 1.398 317 N CA -0.369 52.488 53.050 -0.322 0.000 0.755 317 N CB 0.749 38.885 38.487 -0.586 0.000 1.268 317 N HN -0.106 nan 8.380 nan 0.000 0.522 318 D N 1.085 121.411 120.400 -0.124 0.000 2.338 318 D HA 0.123 4.763 4.640 0.000 0.000 0.255 318 D C -0.383 175.877 176.300 -0.067 0.000 1.237 318 D CA 0.355 54.323 54.000 -0.054 0.000 0.883 318 D CB 0.530 41.316 40.800 -0.024 0.000 1.087 318 D HN 0.512 nan 8.370 nan 0.000 0.485 319 N N 2.363 121.045 118.700 -0.029 0.000 2.299 319 N HA 0.091 4.832 4.740 0.000 0.000 0.246 319 N C -0.791 174.738 175.510 0.031 0.000 1.254 319 N CA -0.547 52.497 53.050 -0.011 0.000 0.879 319 N CB 0.674 39.163 38.487 0.003 0.000 1.214 319 N HN 0.434 nan 8.380 nan 0.000 0.510 320 D N -0.361 120.066 120.400 0.044 0.000 2.425 320 D HA 0.167 4.807 4.640 0.000 0.000 0.274 320 D C 0.497 176.842 176.300 0.075 0.000 1.242 320 D CA -0.261 53.782 54.000 0.072 0.000 1.060 320 D CB 0.730 41.592 40.800 0.104 0.000 1.112 320 D HN -0.277 nan 8.370 nan 0.000 0.561 321 K N -0.973 119.483 120.400 0.093 0.000 2.576 321 K HA 0.216 4.536 4.320 0.000 0.000 0.209 321 K C -0.854 175.823 176.600 0.127 0.000 1.049 321 K CA -0.497 55.850 56.287 0.100 0.000 1.140 321 K CB -0.354 32.216 32.500 0.116 0.000 0.871 321 K HN 0.343 nan 8.250 nan 0.000 0.479 322 F N 1.173 121.078 119.950 -0.075 0.000 2.492 322 F HA 0.256 4.783 4.527 -0.000 0.000 0.327 322 F C 1.523 177.276 175.800 -0.079 0.000 1.079 322 F CA -1.630 56.299 58.000 -0.118 0.000 0.967 322 F CB 1.634 40.556 39.000 -0.129 0.000 1.169 322 F HN 0.003 nan 8.300 nan 0.000 0.472 323 E N 2.139 122.056 120.200 -0.472 0.000 2.153 323 E HA -0.003 4.347 4.350 0.000 0.000 0.194 323 E C 0.901 177.061 176.600 -0.733 0.000 0.988 323 E CA 0.875 56.970 56.400 -0.507 0.000 0.811 323 E CB 0.021 29.482 29.700 -0.398 0.000 0.746 323 E HN 0.865 nan 8.360 nan 0.000 0.466 324 G N 0.015 107.860 108.800 -1.593 0.000 2.641 324 G HA2 0.121 4.081 3.960 0.000 0.000 0.239 324 G HA3 0.121 4.081 3.960 0.000 0.000 0.239 324 G C -0.590 174.124 174.900 -0.311 0.000 1.402 324 G CA -0.556 43.983 45.100 -0.935 0.000 1.046 324 G HN 0.169 nan 8.290 nan 0.000 0.565 325 N N -1.050 117.647 118.700 -0.005 0.000 2.706 325 N HA 0.216 4.956 4.740 0.000 0.000 0.240 325 N C 1.023 176.672 175.510 0.232 0.000 1.039 325 N CA -0.750 52.376 53.050 0.127 0.000 0.888 325 N CB 0.664 39.218 38.487 0.112 0.000 1.128 325 N HN 0.312 nan 8.380 nan 0.000 0.512 326 c N 1.935 120.697 118.600 0.269 0.000 2.413 326 c HA -0.171 4.399 4.570 0.000 0.000 0.276 326 c C 2.767 176.962 174.090 0.175 0.000 1.236 326 c CA 1.330 57.771 56.329 0.187 0.000 1.735 326 c CB -1.185 41.407 42.510 0.138 0.000 2.031 326 c HN 0.895 nan 8.230 nan 0.000 0.474 327 A N -0.077 122.842 122.820 0.164 0.000 1.908 327 A HA -0.259 4.061 4.320 0.000 0.000 0.218 327 A C 2.113 179.832 177.584 0.225 0.000 1.181 327 A CA 2.082 54.219 52.037 0.167 0.000 0.627 327 A CB -0.657 18.403 19.000 0.100 0.000 0.818 327 A HN 0.744 nan 8.150 nan 0.000 0.445 328 E N -0.592 119.752 120.200 0.240 0.000 2.107 328 E HA -0.190 4.160 4.350 0.000 0.000 0.191 328 E C 2.206 178.917 176.600 0.185 0.000 0.982 328 E CA 1.023 57.569 56.400 0.243 0.000 0.809 328 E CB -0.104 29.740 29.700 0.240 0.000 0.756 328 E HN 0.774 nan 8.360 nan 0.000 0.459 329 Q N 0.196 120.114 119.800 0.196 0.000 2.016 329 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 329 Q C 1.099 177.225 176.000 0.209 0.000 0.978 329 Q CA 1.363 57.293 55.803 0.212 0.000 0.833 329 Q CB 0.056 28.954 28.738 0.266 0.000 0.895 329 Q HN 0.219 nan 8.270 nan 0.000 0.427 330 D N -0.322 120.194 120.400 0.193 0.000 2.324 330 D HA 0.101 4.741 4.640 0.000 0.000 0.235 330 D C 0.284 176.729 176.300 0.241 0.000 1.095 330 D CA 0.517 54.636 54.000 0.199 0.000 0.871 330 D CB -0.105 40.750 40.800 0.092 0.000 0.906 330 D HN 0.374 nan 8.370 nan 0.000 0.522 331 G N 1.212 110.136 108.800 0.205 0.000 2.393 331 G HA2 -0.210 3.750 3.960 0.000 0.000 0.299 331 G HA3 -0.210 3.750 3.960 0.000 0.000 0.299 331 G C 0.351 175.376 174.900 0.209 0.000 0.990 331 G CA 0.921 46.133 45.100 0.186 0.000 1.118 331 G HN 0.528 nan 8.290 nan 0.000 0.513 332 S N -1.645 114.192 115.700 0.228 0.000 2.757 332 S HA 0.876 5.346 4.470 0.000 0.000 0.285 332 S C -0.156 174.488 174.600 0.074 0.000 1.196 332 S CA -0.092 58.225 58.200 0.196 0.000 0.856 332 S CB 1.663 64.899 63.200 0.060 0.000 1.212 332 S HN 1.745 nan 8.310 nan 0.000 0.516 333 G N 0.097 108.779 108.800 -0.196 0.000 2.557 333 G HA2 0.613 4.573 3.960 0.000 0.000 0.310 333 G HA3 0.613 4.573 3.960 0.000 0.000 0.310 333 G C -1.441 172.957 174.900 -0.836 0.000 1.328 333 G CA -0.616 43.942 45.100 -0.904 0.000 0.945 333 G HN 0.673 nan 8.290 nan 0.000 0.494 334 W N 3.045 123.437 121.300 -1.513 0.000 3.057 334 W HA 0.283 4.943 4.660 -0.000 0.000 0.328 334 W C -1.297 174.579 176.519 -1.072 0.000 1.232 334 W CA -1.299 55.348 57.345 -1.163 0.000 1.187 334 W CB 1.154 30.416 29.460 -0.330 0.000 1.417 334 W HN 0.446 nan 8.180 nan 0.000 0.569 335 W N 5.298 126.138 121.300 -0.768 0.000 2.110 335 W HA 0.173 4.833 4.660 -0.000 0.000 0.450 335 W C 0.050 176.577 176.519 0.013 0.000 0.893 335 W CA -0.112 57.026 57.345 -0.345 0.000 1.688 335 W CB -0.271 28.986 29.460 -0.340 0.000 1.779 335 W HN -0.112 nan 8.180 nan 0.000 0.300 336 M N 1.733 121.440 119.600 0.179 0.000 2.235 336 M HA 0.029 4.509 4.480 0.000 0.000 0.351 336 M C 1.030 177.412 176.300 0.137 0.000 1.178 336 M CA 0.267 55.722 55.300 0.259 0.000 1.143 336 M CB 0.978 33.690 32.600 0.187 0.000 1.530 336 M HN 0.268 nan 8.290 nan 0.000 0.461 337 N N 2.081 120.823 118.700 0.071 0.000 2.784 337 N HA 0.203 4.943 4.740 0.000 0.000 0.227 337 N C -0.458 175.055 175.510 0.005 0.000 1.109 337 N CA 0.581 53.631 53.050 -0.000 0.000 1.184 337 N CB 0.763 39.188 38.487 -0.105 0.000 1.554 337 N HN 0.638 nan 8.380 nan 0.000 0.589 338 K N 0.032 120.391 120.400 -0.068 0.000 3.302 338 K HA 0.310 4.630 4.320 0.000 0.000 0.186 338 K C -0.887 175.495 176.600 -0.362 0.000 1.232 338 K CA -0.208 55.923 56.287 -0.260 0.000 0.756 338 K CB -0.562 31.739 32.500 -0.331 0.000 1.076 338 K HN 0.299 nan 8.250 nan 0.000 0.544 339 c N -0.045 118.330 118.600 -0.375 0.000 2.426 339 c HA 0.353 4.923 4.570 0.000 0.000 0.436 339 c C 0.066 174.166 174.090 0.016 0.000 1.380 339 c CA 0.279 56.466 56.329 -0.237 0.000 2.446 339 c CB -0.109 42.192 42.510 -0.349 0.000 2.794 339 c HN 0.887 nan 8.230 nan 0.000 0.559 340 H N -2.615 116.467 119.070 0.019 0.000 2.987 340 H HA 0.644 5.200 4.556 0.000 0.000 0.316 340 H C -0.384 175.176 175.328 0.388 0.000 1.380 340 H CA 0.008 56.231 56.048 0.292 0.000 1.160 340 H CB 0.722 30.800 29.762 0.526 0.000 1.865 340 H HN -0.086 nan 8.280 nan 0.000 0.521 341 A N 1.007 124.348 122.820 0.869 0.000 2.226 341 A HA 0.610 4.930 4.320 0.000 0.000 0.207 341 A C 0.857 178.668 177.584 0.378 0.000 1.293 341 A CA 0.466 52.877 52.037 0.624 0.000 0.968 341 A CB 0.089 19.322 19.000 0.387 0.000 1.044 341 A HN 1.075 nan 8.150 nan 0.000 0.493 342 G N -0.963 108.121 108.800 0.473 0.000 2.590 342 G HA2 0.524 4.484 3.960 0.000 0.000 0.310 342 G HA3 0.524 4.484 3.960 0.000 0.000 0.310 342 G C -1.074 173.978 174.900 0.253 0.000 1.347 342 G CA -0.122 45.112 45.100 0.224 0.000 0.963 342 G HN 0.285 nan 8.290 nan 0.000 0.494 343 H N 4.067 122.990 119.070 -0.244 0.000 2.696 343 H HA 0.116 4.672 4.556 0.000 0.000 0.221 343 H C 0.485 175.267 175.328 -0.911 0.000 1.399 343 H CA -0.369 55.029 56.048 -1.083 0.000 1.408 343 H CB 0.558 29.633 29.762 -1.145 0.000 1.853 343 H HN 0.395 nan 8.280 nan 0.000 0.546 344 L N 0.347 120.937 121.223 -1.056 0.000 2.353 344 L HA -0.095 4.245 4.340 0.000 0.000 0.220 344 L C 1.072 177.588 176.870 -0.591 0.000 1.133 344 L CA 0.694 55.213 54.840 -0.535 0.000 0.798 344 L CB -0.208 41.806 42.059 -0.074 0.000 0.922 344 L HN 0.315 nan 8.230 nan 0.000 0.445 345 N N 0.497 118.666 118.700 -0.885 0.000 2.276 345 N HA 0.092 4.832 4.740 0.000 0.000 0.212 345 N C 0.825 175.984 175.510 -0.585 0.000 1.127 345 N CA 0.143 52.907 53.050 -0.477 0.000 0.834 345 N CB 0.311 38.807 38.487 0.015 0.000 1.014 345 N HN 0.187 nan 8.380 nan 0.000 0.491 346 G N -0.263 108.037 108.800 -0.832 0.000 2.683 346 G HA2 0.214 4.174 3.960 0.000 0.000 0.260 346 G HA3 0.214 4.174 3.960 0.000 0.000 0.260 346 G C 0.076 174.860 174.900 -0.193 0.000 1.238 346 G CA -0.377 44.438 45.100 -0.475 0.000 0.934 346 G HN 0.011 nan 8.290 nan 0.000 0.534 347 V N 0.202 120.064 119.914 -0.087 0.000 2.585 347 V HA 0.029 4.149 4.120 0.000 0.000 0.296 347 V C -0.096 175.788 176.094 -0.350 0.000 1.035 347 V CA -0.108 62.056 62.300 -0.225 0.000 1.084 347 V CB 0.640 32.246 31.823 -0.361 0.000 0.953 347 V HN 0.504 nan 8.190 nan 0.000 0.483 348 Y N 5.631 125.704 120.300 -0.377 0.000 2.393 348 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 348 Y C -0.525 175.148 175.900 -0.378 0.000 1.029 348 Y CA -0.262 57.686 58.100 -0.254 0.000 1.239 348 Y CB 0.421 38.810 38.460 -0.118 0.000 1.170 348 Y HN 0.567 nan 8.280 nan 0.000 0.515 349 Y N 4.615 124.723 120.300 -0.320 0.000 2.345 349 Y HA 0.258 4.808 4.550 0.000 0.000 0.331 349 Y C 0.125 175.810 175.900 -0.359 0.000 0.959 349 Y CA -1.075 56.868 58.100 -0.262 0.000 1.204 349 Y CB 1.040 39.280 38.460 -0.366 0.000 1.135 349 Y HN 0.549 nan 8.280 nan 0.000 0.477 350 Q N 1.268 121.043 119.800 -0.042 0.000 2.369 350 Q HA 0.311 4.651 4.340 0.000 0.000 0.295 350 Q C 1.308 176.813 176.000 -0.824 0.000 1.075 350 Q CA 1.945 57.597 55.803 -0.251 0.000 0.941 350 Q CB 0.473 29.210 28.738 -0.001 0.000 1.260 350 Q HN 0.964 nan 8.270 nan 0.000 0.417 351 G N 1.391 109.126 108.800 -1.775 0.000 2.328 351 G HA2 -0.310 3.650 3.960 0.000 0.000 0.256 351 G HA3 -0.310 3.650 3.960 0.000 0.000 0.256 351 G C 0.938 174.840 174.900 -1.664 0.000 1.014 351 G CA 0.693 44.953 45.100 -1.399 0.000 0.620 351 G HN 1.751 nan 8.290 nan 0.000 0.530 352 G N -1.590 106.184 108.800 -1.710 0.000 2.812 352 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 352 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 352 G C 0.912 175.495 174.900 -0.529 0.000 1.275 352 G CA 1.402 45.815 45.100 -1.145 0.000 0.769 352 G HN 2.348 nan 8.290 nan 0.000 0.527 353 T N 0.471 114.854 114.554 -0.285 0.000 2.832 353 T HA 0.640 4.990 4.350 0.000 0.000 0.296 353 T C -0.293 174.409 174.700 0.004 0.000 0.968 353 T CA 0.447 62.533 62.100 -0.023 0.000 1.107 353 T CB 1.578 70.456 68.868 0.016 0.000 0.916 353 T HN 1.652 nan 8.240 nan 0.000 0.517 354 Y N 0.003 120.198 120.300 -0.176 0.000 2.689 354 Y HA 0.817 5.367 4.550 0.000 0.000 0.333 354 Y C -0.502 175.293 175.900 -0.175 0.000 1.190 354 Y CA -1.420 56.509 58.100 -0.286 0.000 1.063 354 Y CB 0.993 38.991 38.460 -0.771 0.000 1.294 354 Y HN 0.893 nan 8.280 nan 0.000 0.466 355 S N -0.109 115.385 115.700 -0.343 0.000 2.732 355 S HA 0.377 4.847 4.470 0.000 0.000 0.293 355 S C 0.378 174.646 174.600 -0.553 0.000 1.159 355 S CA -0.576 57.206 58.200 -0.696 0.000 0.847 355 S CB 1.987 64.867 63.200 -0.533 0.000 1.169 355 S HN 0.953 nan 8.310 nan 0.000 0.501 356 K N 0.095 119.985 120.400 -0.850 0.000 2.152 356 K HA -0.083 4.237 4.320 0.000 0.000 0.206 356 K C 2.009 178.526 176.600 -0.139 0.000 1.048 356 K CA 1.529 57.585 56.287 -0.386 0.000 0.933 356 K CB -0.850 31.419 32.500 -0.386 0.000 0.721 356 K HN 0.708 nan 8.250 nan 0.000 0.447 357 A N 0.044 122.763 122.820 -0.168 0.000 2.121 357 A HA -0.070 4.250 4.320 0.000 0.000 0.218 357 A C 1.929 179.512 177.584 -0.001 0.000 1.154 357 A CA 1.633 53.623 52.037 -0.079 0.000 0.679 357 A CB -0.236 18.707 19.000 -0.094 0.000 0.795 357 A HN 0.307 nan 8.150 nan 0.000 0.458 358 S N -0.495 115.228 115.700 0.039 0.000 2.489 358 S HA 0.008 4.478 4.470 0.000 0.000 0.228 358 S C 1.132 175.874 174.600 0.237 0.000 0.995 358 S CA 0.893 59.184 58.200 0.152 0.000 0.934 358 S CB -0.252 63.053 63.200 0.175 0.000 0.771 358 S HN 0.828 nan 8.310 nan 0.000 0.522 359 T N -0.085 114.599 114.554 0.217 0.000 2.902 359 T HA 0.450 4.800 4.350 0.000 0.000 0.283 359 T C -2.314 172.460 174.700 0.123 0.000 1.009 359 T CA -1.846 60.393 62.100 0.231 0.000 1.051 359 T CB 1.578 70.627 68.868 0.301 0.000 0.999 359 T HN -0.181 nan 8.240 nan 0.000 0.474 360 P HA 0.086 nan 4.420 nan 0.000 0.217 360 P C 0.685 178.003 177.300 0.031 0.000 1.154 360 P CA 0.705 63.841 63.100 0.061 0.000 0.841 360 P CB 0.012 31.750 31.700 0.064 0.000 0.788 361 N N -1.532 117.196 118.700 0.047 0.000 2.322 361 N HA 0.211 4.951 4.740 0.000 0.000 0.194 361 N C 1.127 176.489 175.510 -0.246 0.000 1.126 361 N CA 0.810 53.846 53.050 -0.024 0.000 0.845 361 N CB -0.284 38.276 38.487 0.122 0.000 0.976 361 N HN 0.079 nan 8.380 nan 0.000 0.475 362 G N -0.626 108.097 108.800 -0.128 0.000 2.189 362 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 362 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 362 G C -0.460 174.363 174.900 -0.128 0.000 0.975 362 G CA 0.295 45.290 45.100 -0.175 0.000 0.644 362 G HN 0.317 nan 8.290 nan 0.000 0.537 363 Y N 1.551 121.947 120.300 0.160 0.000 2.419 363 Y HA 0.463 5.013 4.550 -0.000 0.000 0.328 363 Y C 0.617 176.591 175.900 0.124 0.000 1.162 363 Y CA -1.562 56.593 58.100 0.091 0.000 1.174 363 Y CB 0.827 39.269 38.460 -0.031 0.000 1.228 363 Y HN 0.246 nan 8.280 nan 0.000 0.473 364 D N 0.716 121.142 120.400 0.043 0.000 2.382 364 D HA -0.034 4.606 4.640 0.000 0.000 0.259 364 D C -0.076 176.301 176.300 0.128 0.000 1.224 364 D CA -0.064 53.863 54.000 -0.121 0.000 0.894 364 D CB 0.181 40.567 40.800 -0.690 0.000 1.127 364 D HN 0.913 nan 8.370 nan 0.000 0.487 365 N N 1.125 120.010 118.700 0.308 0.000 2.160 365 N HA 0.144 4.884 4.740 0.000 0.000 0.226 365 N C 0.858 176.553 175.510 0.309 0.000 1.256 365 N CA -0.854 52.349 53.050 0.254 0.000 0.890 365 N CB 0.622 39.278 38.487 0.281 0.000 1.116 365 N HN 0.356 nan 8.380 nan 0.000 0.517 366 G N 1.103 110.064 108.800 0.268 0.000 2.553 366 G HA2 0.353 4.313 3.960 0.000 0.000 0.278 366 G HA3 0.353 4.313 3.960 0.000 0.000 0.278 366 G C -0.033 174.961 174.900 0.158 0.000 1.349 366 G CA -0.752 44.431 45.100 0.138 0.000 1.037 366 G HN 0.224 nan 8.290 nan 0.000 0.508 367 I N 1.296 121.888 120.570 0.038 0.000 2.243 367 I HA 0.198 4.368 4.170 0.000 0.000 0.297 367 I C 0.189 176.380 176.117 0.123 0.000 1.161 367 I CA 0.132 61.422 61.300 -0.017 0.000 1.298 367 I CB -0.630 37.314 38.000 -0.093 0.000 1.475 367 I HN 0.287 nan 8.210 nan 0.000 0.561 368 I N 1.772 122.455 120.570 0.189 0.000 2.750 368 I HA 0.564 4.734 4.170 0.000 0.000 0.308 368 I C -0.949 175.405 176.117 0.394 0.000 1.016 368 I CA -0.559 60.916 61.300 0.292 0.000 1.098 368 I CB 2.488 40.647 38.000 0.266 0.000 1.279 368 I HN 0.516 nan 8.210 nan 0.000 0.454 369 W N 5.207 126.600 121.300 0.155 0.000 2.451 369 W HA 0.458 5.118 4.660 0.000 0.000 0.285 369 W C 0.417 176.964 176.519 0.046 0.000 1.024 369 W CA -0.445 56.971 57.345 0.118 0.000 1.421 369 W CB 2.076 31.614 29.460 0.130 0.000 1.319 369 W HN 0.958 nan 8.180 nan 0.000 0.366 370 A N 1.881 124.554 122.820 -0.246 0.000 1.940 370 A HA -0.330 3.990 4.320 0.000 0.000 0.221 370 A C 1.946 178.994 177.584 -0.893 0.000 1.190 370 A CA 3.039 54.684 52.037 -0.652 0.000 0.647 370 A CB -0.957 17.463 19.000 -0.967 0.000 0.821 370 A HN 0.617 nan 8.150 nan 0.000 0.457 371 T N -6.552 107.647 114.554 -0.592 0.000 3.163 371 T HA -0.038 4.312 4.350 0.000 0.000 0.260 371 T C 1.013 175.782 174.700 0.114 0.000 1.156 371 T CA 1.230 63.182 62.100 -0.246 0.000 1.072 371 T CB -0.194 68.602 68.868 -0.119 0.000 0.937 371 T HN 0.675 nan 8.240 nan 0.000 0.528 372 W N 0.818 122.093 121.300 -0.042 0.000 3.336 372 W HA 0.450 5.110 4.660 0.000 0.000 0.221 372 W C -0.344 176.178 176.519 0.005 0.000 1.086 372 W CA -0.247 57.139 57.345 0.069 0.000 1.457 372 W CB 1.008 30.610 29.460 0.237 0.000 0.756 372 W HN -0.169 nan 8.180 nan 0.000 0.783 373 K N -0.019 120.404 120.400 0.038 0.000 2.495 373 K HA 0.345 4.665 4.320 0.000 0.000 0.268 373 K C -0.127 176.451 176.600 -0.037 0.000 1.008 373 K CA -0.272 55.944 56.287 -0.119 0.000 0.882 373 K CB 0.977 33.472 32.500 -0.008 0.000 1.443 373 K HN -0.145 nan 8.250 nan 0.000 0.447 374 T N -2.028 112.522 114.554 -0.007 0.000 2.868 374 T HA 0.148 4.498 4.350 0.000 0.000 0.292 374 T C 1.252 175.974 174.700 0.038 0.000 1.028 374 T CA -0.416 61.697 62.100 0.023 0.000 1.059 374 T CB 0.767 69.692 68.868 0.096 0.000 0.991 374 T HN 0.684 nan 8.240 nan 0.000 0.531 375 R N -0.024 120.434 120.500 -0.069 0.000 2.261 375 R HA -0.105 4.235 4.340 0.000 0.000 0.236 375 R C 0.451 176.442 176.300 -0.516 0.000 1.141 375 R CA 1.306 57.251 56.100 -0.259 0.000 1.001 375 R CB -0.459 29.560 30.300 -0.468 0.000 0.866 375 R HN 0.815 nan 8.270 nan 0.000 0.468 376 W N -0.273 121.002 121.300 -0.042 0.000 3.305 376 W HA 0.244 4.904 4.660 -0.000 0.000 0.392 376 W C -0.559 175.900 176.519 -0.100 0.000 1.121 376 W CA -0.942 56.147 57.345 -0.427 0.000 1.909 376 W CB 0.187 29.379 29.460 -0.447 0.000 1.065 376 W HN -0.017 nan 8.180 nan 0.000 0.714 377 Y N 1.053 121.466 120.300 0.189 0.000 2.332 377 Y HA 0.457 5.007 4.550 0.000 0.000 0.326 377 Y C -0.244 175.851 175.900 0.325 0.000 0.978 377 Y CA -1.304 56.939 58.100 0.237 0.000 1.205 377 Y CB 1.330 39.864 38.460 0.124 0.000 1.131 377 Y HN -0.283 nan 8.280 nan 0.000 0.462 378 S N 7.388 123.069 115.700 -0.031 0.000 2.438 378 S HA 0.478 4.948 4.470 0.000 0.000 0.293 378 S C -0.139 174.444 174.600 -0.028 0.000 1.141 378 S CA -0.925 57.283 58.200 0.012 0.000 1.080 378 S CB 0.000 63.191 63.200 -0.016 0.000 0.978 378 S HN 0.634 nan 8.310 nan 0.000 0.479 379 M N 4.098 123.748 119.600 0.084 0.000 2.243 379 M HA 0.076 4.556 4.480 0.000 0.000 0.309 379 M C 1.458 177.720 176.300 -0.063 0.000 1.050 379 M CA 0.555 55.915 55.300 0.101 0.000 1.139 379 M CB -0.232 32.422 32.600 0.089 0.000 1.457 379 M HN 0.761 nan 8.290 nan 0.000 0.440 380 K N 1.167 121.314 120.400 -0.422 0.000 2.128 380 K HA 0.048 4.368 4.320 0.000 0.000 0.202 380 K C -0.078 176.327 176.600 -0.326 0.000 1.050 380 K CA 1.079 56.784 56.287 -0.970 0.000 0.966 380 K CB 0.569 32.017 32.500 -1.753 0.000 0.759 380 K HN 0.545 nan 8.250 nan 0.000 0.454 381 K N 0.098 120.357 120.400 -0.235 0.000 2.469 381 K HA 0.291 4.611 4.320 0.000 0.000 0.254 381 K C -1.397 175.116 176.600 -0.145 0.000 0.939 381 K CA -0.684 55.518 56.287 -0.142 0.000 0.812 381 K CB 2.400 34.797 32.500 -0.171 0.000 1.301 381 K HN -0.167 nan 8.250 nan 0.000 0.433 382 T N 0.423 114.887 114.554 -0.150 0.000 2.916 382 T HA 0.522 4.872 4.350 0.000 0.000 0.305 382 T C -1.676 172.888 174.700 -0.227 0.000 1.119 382 T CA -0.503 61.480 62.100 -0.194 0.000 1.008 382 T CB 1.806 70.575 68.868 -0.165 0.000 1.129 382 T HN 0.634 nan 8.240 nan 0.000 0.480 383 T N 3.194 117.582 114.554 -0.276 0.000 3.435 383 T HA 0.578 4.928 4.350 0.000 0.000 0.344 383 T C -1.562 172.912 174.700 -0.377 0.000 1.211 383 T CA -0.635 61.276 62.100 -0.315 0.000 1.104 383 T CB 0.585 69.277 68.868 -0.293 0.000 1.196 383 T HN 0.503 nan 8.240 nan 0.000 0.471 384 M N 5.376 124.691 119.600 -0.475 0.000 2.243 384 M HA 0.577 5.057 4.480 0.000 0.000 0.324 384 M C -0.393 175.420 176.300 -0.811 0.000 1.031 384 M CA -0.783 54.113 55.300 -0.673 0.000 0.949 384 M CB 2.095 34.173 32.600 -0.870 0.000 1.615 384 M HN 0.671 nan 8.290 nan 0.000 0.430 385 K N 3.492 123.596 120.400 -0.493 0.000 2.509 385 K HA 0.902 5.222 4.320 0.000 0.000 0.266 385 K C -1.407 175.291 176.600 0.164 0.000 0.987 385 K CA -0.949 55.258 56.287 -0.133 0.000 0.868 385 K CB 2.511 34.986 32.500 -0.043 0.000 1.421 385 K HN 0.813 nan 8.250 nan 0.000 0.444 386 I N -1.523 119.280 120.570 0.390 0.000 2.934 386 I HA 0.749 4.919 4.170 0.000 0.000 0.306 386 I C -1.076 175.295 176.117 0.424 0.000 1.110 386 I CA -1.267 60.288 61.300 0.425 0.000 1.019 386 I CB 2.155 40.348 38.000 0.322 0.000 1.227 386 I HN 0.819 nan 8.210 nan 0.000 0.434 387 I N 2.902 123.657 120.570 0.308 0.000 2.842 387 I HA 0.494 4.664 4.170 0.000 0.000 0.297 387 I C -2.793 173.284 176.117 -0.066 0.000 1.380 387 I CA -2.038 59.230 61.300 -0.052 0.000 1.018 387 I CB 3.204 40.675 38.000 -0.881 0.000 1.311 387 I HN 0.417 nan 8.210 nan 0.000 0.439 388 P HA 0.026 nan 4.420 nan 0.000 0.265 388 P C 0.008 177.175 177.300 -0.221 0.000 1.187 388 P CA 0.244 63.031 63.100 -0.522 0.000 0.766 388 P CB 0.295 31.712 31.700 -0.471 0.000 0.820 389 F N 4.183 123.996 119.950 -0.228 0.000 2.126 389 F HA -0.219 4.308 4.527 0.000 0.000 0.299 389 F C 1.855 177.579 175.800 -0.125 0.000 1.096 389 F CA 1.757 59.683 58.000 -0.123 0.000 1.255 389 F CB -0.510 38.459 39.000 -0.052 0.000 0.997 389 F HN 0.347 nan 8.300 nan 0.000 0.479 390 N N 0.447 119.056 118.700 -0.153 0.000 2.666 390 N HA -0.190 4.550 4.740 0.000 0.000 0.194 390 N C 1.488 176.831 175.510 -0.277 0.000 1.220 390 N CA 0.617 53.539 53.050 -0.214 0.000 0.928 390 N CB -0.449 37.978 38.487 -0.100 0.000 0.997 390 N HN 0.281 nan 8.380 nan 0.000 0.447 391 R N 0.041 120.336 120.500 -0.341 0.000 2.225 391 R HA 0.374 4.714 4.340 0.000 0.000 0.194 391 R C 0.468 176.559 176.300 -0.347 0.000 0.957 391 R CA 0.027 55.928 56.100 -0.332 0.000 1.042 391 R CB 0.074 30.139 30.300 -0.390 0.000 1.004 391 R HN 0.162 nan 8.270 nan 0.000 0.509 392 L N 2.056 123.017 121.223 -0.437 0.000 2.410 392 L HA 0.142 4.482 4.340 0.000 0.000 0.273 392 L C -0.259 176.409 176.870 -0.337 0.000 1.152 392 L CA 0.143 54.765 54.840 -0.362 0.000 0.855 392 L CB 0.825 42.635 42.059 -0.415 0.000 1.129 392 L HN 0.327 nan 8.230 nan 0.000 0.463 393 T N 4.337 118.775 114.554 -0.194 0.000 3.032 393 T HA -0.175 4.175 4.350 0.000 0.000 0.453 393 T C 0.565 175.171 174.700 -0.156 0.000 0.774 393 T CA 0.150 62.162 62.100 -0.147 0.000 2.352 393 T CB -1.590 67.198 68.868 -0.133 0.000 1.663 393 T HN 0.452 nan 8.240 nan 0.000 0.599 394 I N 0.000 120.492 120.570 -0.130 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 394 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494