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 3cbo_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIY DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYXXXXXXXX XXEAPEWYQV ELKAFQATQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.335 175.328 0.012 0.000 0.993 116 H CA 0.000 56.053 56.048 0.008 0.000 1.023 116 H CB 0.000 29.768 29.762 0.010 0.000 1.292 117 G N -0.860 107.932 108.800 -0.013 0.000 2.603 117 G HA2 0.245 4.215 3.960 0.017 0.000 0.686 117 G HA3 0.245 4.215 3.960 0.017 0.000 0.686 117 G C -1.401 173.501 174.900 0.003 0.000 1.286 117 G CA -0.361 44.699 45.100 -0.068 0.000 0.871 117 G HN 0.809 nan 8.290 nan 0.000 0.568 118 V N -0.546 119.381 119.914 0.021 0.000 2.547 118 V HA 0.665 4.796 4.120 0.017 0.000 0.299 118 V C 0.542 176.668 176.094 0.053 0.000 1.040 118 V CA -0.471 61.841 62.300 0.021 0.000 0.913 118 V CB 1.557 33.414 31.823 0.057 0.000 0.992 118 V HN 1.150 nan 8.190 nan 0.000 0.449 119 C N 3.012 122.293 119.300 -0.031 0.000 2.507 119 C HA 0.666 5.137 4.460 0.017 0.000 0.319 119 C C -1.007 173.938 174.990 -0.075 0.000 1.208 119 C CA -1.021 58.010 59.018 0.021 0.000 1.619 119 C CB 1.071 28.800 27.740 -0.017 0.000 2.230 119 C HN 0.915 nan 8.230 nan 0.000 0.492 120 W N 2.528 123.793 121.300 -0.058 0.000 2.600 120 W HA 0.724 5.394 4.660 0.017 0.000 0.325 120 W C -0.528 175.909 176.519 -0.137 0.000 1.034 120 W CA -0.556 56.715 57.345 -0.122 0.000 1.226 120 W CB 0.849 30.293 29.460 -0.026 0.000 1.379 120 W HN 0.378 nan 8.180 nan 0.000 0.466 121 I N 4.306 124.820 120.570 -0.092 0.000 2.382 121 I HA 0.230 4.410 4.170 0.017 0.000 0.285 121 I C -1.029 174.873 176.117 -0.358 0.000 1.007 121 I CA -1.101 60.088 61.300 -0.184 0.000 1.142 121 I CB 0.724 38.547 38.000 -0.294 0.000 1.289 121 I HN 0.255 nan 8.210 nan 0.000 0.453 122 Y N 5.509 125.703 120.300 -0.176 0.000 2.326 122 Y HA 0.382 4.942 4.550 0.017 0.000 0.337 122 Y C -0.065 175.707 175.900 -0.213 0.000 1.023 122 Y CA -0.284 57.731 58.100 -0.143 0.000 1.143 122 Y CB 0.813 39.254 38.460 -0.032 0.000 1.183 122 Y HN 0.357 nan 8.280 nan 0.000 0.485 123 Y N 4.205 124.566 120.300 0.102 0.000 2.300 123 Y HA 0.172 4.733 4.550 0.018 0.000 0.328 123 Y C -1.174 174.760 175.900 0.057 0.000 1.270 123 Y CA -1.990 56.131 58.100 0.036 0.000 1.352 123 Y CB 0.195 38.619 38.460 -0.061 0.000 1.286 123 Y HN 0.509 nan 8.280 nan 0.000 0.536 124 P HA -0.185 nan 4.420 nan 0.000 0.218 124 P C 0.448 177.831 177.300 0.139 0.000 1.146 124 P CA 1.882 65.064 63.100 0.138 0.000 0.813 124 P CB 0.042 31.811 31.700 0.116 0.000 0.778 125 D N -2.496 117.975 120.400 0.118 0.000 2.363 125 D HA 0.061 4.711 4.640 0.017 0.000 0.220 125 D C 1.500 177.922 176.300 0.203 0.000 0.994 125 D CA 1.000 55.079 54.000 0.133 0.000 0.890 125 D CB -0.723 40.052 40.800 -0.041 0.000 0.906 125 D HN 0.236 nan 8.370 nan 0.000 0.530 126 G N -0.991 107.931 108.800 0.204 0.000 2.259 126 G HA2 -0.151 3.819 3.960 0.017 0.000 0.217 126 G HA3 -0.151 3.819 3.960 0.017 0.000 0.217 126 G C 0.704 175.765 174.900 0.268 0.000 1.001 126 G CA -0.127 45.124 45.100 0.253 0.000 0.627 126 G HN 0.768 nan 8.290 nan 0.000 0.501 127 G N 0.071 108.985 108.800 0.190 0.000 2.634 127 G HA2 0.684 4.655 3.960 0.017 0.000 0.255 127 G HA3 0.684 4.655 3.960 0.017 0.000 0.255 127 G C 0.264 175.199 174.900 0.058 0.000 1.205 127 G CA 1.204 46.343 45.100 0.065 0.000 0.884 127 G HN 1.827 nan 8.290 nan 0.000 0.549 128 S N -1.282 114.251 115.700 -0.278 0.000 2.588 128 S HA 0.623 5.103 4.470 0.017 0.000 0.269 128 S C -1.217 173.193 174.600 -0.318 0.000 1.157 128 S CA -0.938 57.059 58.200 -0.337 0.000 0.824 128 S CB 1.450 64.176 63.200 -0.789 0.000 1.126 128 S HN 0.560 nan 8.310 nan 0.000 0.464 129 L N 1.508 122.562 121.223 -0.283 0.000 2.346 129 L HA 0.887 5.237 4.340 0.017 0.000 0.276 129 L C -1.005 175.598 176.870 -0.445 0.000 1.006 129 L CA -0.967 53.705 54.840 -0.280 0.000 0.817 129 L CB 1.865 43.828 42.059 -0.159 0.000 1.272 129 L HN 0.694 nan 8.230 nan 0.000 0.421 130 V N 2.662 122.234 119.914 -0.569 0.000 2.841 130 V HA 1.015 5.145 4.120 0.017 0.000 0.310 130 V C -0.410 175.360 176.094 -0.540 0.000 1.090 130 V CA 0.304 62.126 62.300 -0.797 0.000 0.930 130 V CB 1.859 32.761 31.823 -1.536 0.000 1.014 130 V HN 0.902 nan 8.190 nan 0.000 0.425 131 G N 4.445 112.984 108.800 -0.436 0.000 2.320 131 G HA2 0.314 4.284 3.960 0.017 0.000 0.297 131 G HA3 0.314 4.284 3.960 0.017 0.000 0.297 131 G C -1.617 173.187 174.900 -0.159 0.000 1.344 131 G CA -0.754 44.198 45.100 -0.247 0.000 0.851 131 G HN 0.746 nan 8.290 nan 0.000 0.567 132 E N 0.074 120.224 120.200 -0.084 0.000 2.174 132 E HA 0.449 4.809 4.350 0.017 0.000 0.282 132 E C 0.651 177.230 176.600 -0.035 0.000 0.992 132 E CA -0.761 55.617 56.400 -0.037 0.000 0.803 132 E CB 2.375 32.078 29.700 0.005 0.000 1.090 132 E HN 0.721 nan 8.360 nan 0.000 0.396 133 V N 1.454 121.353 119.914 -0.025 0.000 2.811 133 V HA 0.114 4.244 4.120 0.017 0.000 0.302 133 V C 0.600 176.692 176.094 -0.003 0.000 1.063 133 V CA -0.976 61.311 62.300 -0.021 0.000 1.088 133 V CB 0.737 32.551 31.823 -0.016 0.000 0.982 133 V HN 0.728 nan 8.190 nan 0.000 0.485 134 N N 2.714 121.410 118.700 -0.006 0.000 2.328 134 N HA 0.170 4.920 4.740 0.017 0.000 0.277 134 N C 1.165 176.677 175.510 0.002 0.000 1.286 134 N CA 0.326 53.375 53.050 -0.002 0.000 0.949 134 N CB 0.263 38.747 38.487 -0.005 0.000 1.136 134 N HN 0.886 nan 8.380 nan 0.000 0.550 135 E N -1.570 118.630 120.200 0.000 0.000 2.209 135 E HA -0.155 4.205 4.350 0.017 0.000 0.196 135 E C 1.638 178.239 176.600 0.001 0.000 0.993 135 E CA 2.208 58.608 56.400 0.001 0.000 0.819 135 E CB -1.755 27.943 29.700 -0.003 0.000 0.745 135 E HN 0.856 nan 8.360 nan 0.000 0.477 136 D N -1.305 119.094 120.400 -0.001 0.000 2.340 136 D HA 0.374 5.025 4.640 0.017 0.000 0.220 136 D C 1.632 177.931 176.300 -0.002 0.000 1.039 136 D CA 0.938 54.937 54.000 -0.002 0.000 0.866 136 D CB -0.422 40.375 40.800 -0.004 0.000 0.913 136 D HN 1.296 nan 8.370 nan 0.000 0.523 137 G N -1.525 107.275 108.800 -0.001 0.000 2.182 137 G HA2 0.276 4.246 3.960 0.017 0.000 0.248 137 G HA3 0.276 4.246 3.960 0.017 0.000 0.248 137 G C 0.115 175.008 174.900 -0.011 0.000 1.042 137 G CA 1.064 46.162 45.100 -0.003 0.000 0.775 137 G HN 1.408 nan 8.290 nan 0.000 0.501 138 E N 0.352 120.544 120.200 -0.013 0.000 2.212 138 E HA 0.789 5.149 4.350 0.017 0.000 0.268 138 E C 0.536 177.120 176.600 -0.026 0.000 0.902 138 E CA -0.861 55.528 56.400 -0.019 0.000 0.779 138 E CB 0.805 30.497 29.700 -0.013 0.000 1.172 138 E HN 0.419 nan 8.360 nan 0.000 0.409 139 M N 2.988 122.566 119.600 -0.037 0.000 3.070 139 M HA 0.173 4.664 4.480 0.017 0.000 0.275 139 M C -0.655 175.632 176.300 -0.021 0.000 1.510 139 M CA 0.420 55.685 55.300 -0.059 0.000 1.608 139 M CB -1.034 31.504 32.600 -0.103 0.000 1.266 139 M HN 0.519 nan 8.290 nan 0.000 0.514 140 T N 1.170 115.716 114.554 -0.014 0.000 2.848 140 T HA 0.820 5.181 4.350 0.017 0.000 0.285 140 T C 0.176 174.877 174.700 0.001 0.000 0.995 140 T CA -0.599 61.508 62.100 0.011 0.000 0.970 140 T CB 2.241 71.111 68.868 0.004 0.000 0.976 140 T HN 0.861 nan 8.240 nan 0.000 0.441 141 G N 1.531 110.340 108.800 0.015 0.000 2.341 141 G HA2 0.231 4.201 3.960 0.017 0.000 0.293 141 G HA3 0.231 4.201 3.960 0.017 0.000 0.293 141 G C -0.554 174.340 174.900 -0.009 0.000 1.298 141 G CA -0.713 44.384 45.100 -0.006 0.000 0.868 141 G HN 0.547 nan 8.290 nan 0.000 0.540 142 E N -0.458 119.715 120.200 -0.045 0.000 2.474 142 E HA 0.145 4.505 4.350 0.017 0.000 0.195 142 E C 0.602 177.072 176.600 -0.216 0.000 1.039 142 E CA 0.336 56.681 56.400 -0.093 0.000 0.881 142 E CB 0.331 29.983 29.700 -0.080 0.000 0.970 142 E HN 0.315 nan 8.360 nan 0.000 0.486 143 K N 1.064 121.358 120.400 -0.178 0.000 2.934 143 K HA 0.230 4.561 4.320 0.017 0.000 0.210 143 K C -0.510 176.029 176.600 -0.102 0.000 1.122 143 K CA -0.192 55.948 56.287 -0.245 0.000 1.033 143 K CB 0.962 33.480 32.500 0.030 0.000 0.779 143 K HN -0.049 nan 8.250 nan 0.000 0.459 144 I N 1.341 121.787 120.570 -0.207 0.000 2.664 144 I HA 0.525 4.705 4.170 0.017 0.000 0.308 144 I C 0.233 176.044 176.117 -0.509 0.000 0.984 144 I CA -0.856 60.227 61.300 -0.361 0.000 1.213 144 I CB 1.423 39.122 38.000 -0.501 0.000 1.379 144 I HN 0.114 nan 8.210 nan 0.000 0.501 145 A N 4.487 126.926 122.820 -0.634 0.000 2.549 145 A HA 0.575 4.906 4.320 0.017 0.000 0.297 145 A C -1.777 175.531 177.584 -0.460 0.000 1.061 145 A CA -0.516 51.219 52.037 -0.503 0.000 0.690 145 A CB 1.510 20.201 19.000 -0.515 0.000 1.287 145 A HN 0.592 nan 8.150 nan 0.000 0.402 146 Y N 1.938 122.070 120.300 -0.281 0.000 2.341 146 Y HA 0.612 5.172 4.550 0.017 0.000 0.337 146 Y C -0.986 174.843 175.900 -0.118 0.000 1.014 146 Y CA -0.651 57.339 58.100 -0.183 0.000 1.111 146 Y CB 1.534 39.938 38.460 -0.094 0.000 1.194 146 Y HN 0.487 nan 8.280 nan 0.000 0.462 147 V N 7.706 127.109 119.914 -0.853 0.000 2.417 147 V HA 0.253 4.384 4.120 0.017 0.000 0.291 147 V C -0.559 175.096 176.094 -0.732 0.000 1.024 147 V CA -0.991 61.041 62.300 -0.447 0.000 0.861 147 V CB 0.634 32.429 31.823 -0.048 0.000 0.985 147 V HN 0.747 nan 8.190 nan 0.000 0.436 148 Y N 5.262 125.392 120.300 -0.284 0.000 2.335 148 Y HA 0.136 4.697 4.550 0.017 0.000 0.348 148 Y C -1.084 174.822 175.900 0.010 0.000 1.280 148 Y CA -0.946 57.098 58.100 -0.093 0.000 1.504 148 Y CB 0.105 38.551 38.460 -0.023 0.000 1.366 148 Y HN 0.459 nan 8.280 nan 0.000 0.621 149 P HA -0.164 nan 4.420 nan 0.000 0.223 149 P C 0.424 177.911 177.300 0.313 0.000 1.144 149 P CA 1.791 65.067 63.100 0.294 0.000 0.783 149 P CB 0.038 31.949 31.700 0.352 0.000 0.771 150 D N -0.858 119.781 120.400 0.398 0.000 2.349 150 D HA -0.098 4.552 4.640 0.017 0.000 0.224 150 D C 0.377 176.823 176.300 0.243 0.000 1.029 150 D CA 0.110 54.313 54.000 0.338 0.000 0.879 150 D CB -0.993 40.043 40.800 0.393 0.000 0.906 150 D HN 0.144 nan 8.370 nan 0.000 0.528 151 E N -0.924 119.422 120.200 0.243 0.000 2.660 151 E HA -0.319 4.041 4.350 0.017 0.000 0.260 151 E C 0.959 177.671 176.600 0.185 0.000 1.122 151 E CA 0.797 57.320 56.400 0.205 0.000 0.755 151 E CB -0.923 28.875 29.700 0.163 0.000 1.345 151 E HN 0.483 nan 8.360 nan 0.000 0.421 152 R N -0.614 120.015 120.500 0.216 0.000 2.840 152 R HA 0.066 4.416 4.340 0.017 0.000 0.173 152 R C 0.015 176.453 176.300 0.229 0.000 0.791 152 R CA 0.590 56.801 56.100 0.185 0.000 1.069 152 R CB 0.748 31.136 30.300 0.146 0.000 1.537 152 R HN 0.011 nan 8.270 nan 0.000 0.609 153 T N 1.527 116.252 114.554 0.285 0.000 2.832 153 T HA 0.638 4.998 4.350 0.017 0.000 0.296 153 T C -0.473 174.490 174.700 0.437 0.000 0.968 153 T CA 0.039 62.325 62.100 0.311 0.000 1.107 153 T CB 1.516 70.541 68.868 0.262 0.000 0.916 153 T HN 0.383 nan 8.240 nan 0.000 0.517 154 A N 3.015 126.054 122.820 0.364 0.000 2.594 154 A HA 0.794 5.125 4.320 0.017 0.000 0.291 154 A C -1.435 176.286 177.584 0.227 0.000 1.105 154 A CA -0.872 51.344 52.037 0.298 0.000 0.694 154 A CB 1.304 20.442 19.000 0.230 0.000 1.291 154 A HN 0.768 nan 8.150 nan 0.000 0.410 155 L N 1.689 123.025 121.223 0.189 0.000 2.318 155 L HA 0.388 4.738 4.340 0.017 0.000 0.277 155 L C -1.334 175.654 176.870 0.197 0.000 1.008 155 L CA -0.447 54.510 54.840 0.194 0.000 0.846 155 L CB 1.137 43.308 42.059 0.187 0.000 1.220 155 L HN 0.753 nan 8.230 nan 0.000 0.423 156 Y N 2.910 123.168 120.300 -0.070 0.000 2.341 156 Y HA 0.801 5.361 4.550 0.017 0.000 0.337 156 Y C 0.409 176.320 175.900 0.018 0.000 1.014 156 Y CA -0.077 57.905 58.100 -0.197 0.000 1.111 156 Y CB 1.675 39.855 38.460 -0.466 0.000 1.194 156 Y HN 0.642 nan 8.280 nan 0.000 0.462 157 G N 4.818 113.455 108.800 -0.271 0.000 2.491 157 G HA2 0.029 3.999 3.960 0.017 0.000 0.183 157 G HA3 0.029 3.999 3.960 0.017 0.000 0.183 157 G C -1.567 173.339 174.900 0.011 0.000 1.221 157 G CA -1.105 43.859 45.100 -0.225 0.000 0.996 157 G HN 0.604 nan 8.290 nan 0.000 0.474 158 K N 0.227 120.630 120.400 0.005 0.000 2.312 158 K HA 0.621 4.951 4.320 0.017 0.000 0.287 158 K C -1.406 175.222 176.600 0.047 0.000 1.062 158 K CA -0.199 56.110 56.287 0.036 0.000 0.934 158 K CB 0.179 32.651 32.500 -0.047 0.000 1.027 158 K HN 0.221 nan 8.250 nan 0.000 0.478 159 F N 4.032 123.930 119.950 -0.086 0.000 2.588 159 F HA 0.495 5.032 4.527 0.017 0.000 0.310 159 F C -0.263 175.497 175.800 -0.067 0.000 1.082 159 F CA -0.825 57.133 58.000 -0.070 0.000 0.929 159 F CB 1.611 40.566 39.000 -0.075 0.000 1.254 159 F HN 0.254 nan 8.300 nan 0.000 0.455 160 I N 1.849 122.479 120.570 0.100 0.000 2.439 160 I HA 0.234 4.414 4.170 0.017 0.000 0.285 160 I C -0.678 175.453 176.117 0.023 0.000 1.021 160 I CA -0.570 60.752 61.300 0.036 0.000 1.091 160 I CB 1.603 39.598 38.000 -0.008 0.000 1.242 160 I HN 0.683 nan 8.210 nan 0.000 0.439 161 D N 5.292 125.703 120.400 0.019 0.000 2.723 161 D HA -0.198 4.452 4.640 0.017 0.000 0.236 161 D C 1.086 177.392 176.300 0.009 0.000 1.138 161 D CA 1.657 55.657 54.000 -0.001 0.000 0.676 161 D CB -0.683 40.105 40.800 -0.021 0.000 1.069 161 D HN 1.118 nan 8.370 nan 0.000 0.430 162 G N -0.403 108.435 108.800 0.062 0.000 2.205 162 G HA2 -0.368 3.602 3.960 0.017 0.000 0.261 162 G HA3 -0.368 3.602 3.960 0.017 0.000 0.261 162 G C 0.120 175.138 174.900 0.198 0.000 0.980 162 G CA 0.459 45.625 45.100 0.109 0.000 0.632 162 G HN 0.698 nan 8.290 nan 0.000 0.533 163 E N 0.267 120.508 120.200 0.069 0.000 2.200 163 E HA 0.559 4.919 4.350 0.017 0.000 0.283 163 E C 0.680 177.168 176.600 -0.186 0.000 1.015 163 E CA -0.849 55.478 56.400 -0.123 0.000 0.819 163 E CB 0.386 29.916 29.700 -0.283 0.000 1.081 163 E HN 0.344 nan 8.360 nan 0.000 0.397 164 M N 6.416 125.763 119.600 -0.422 0.000 2.227 164 M HA 0.049 4.539 4.480 0.017 0.000 0.349 164 M C -0.067 175.968 176.300 -0.441 0.000 1.443 164 M CA -0.142 54.551 55.300 -1.012 0.000 1.110 164 M CB 0.442 32.535 32.600 -0.846 0.000 1.773 164 M HN 0.674 nan 8.290 nan 0.000 0.463 165 I N 2.770 123.076 120.570 -0.440 0.000 2.729 165 I HA 0.163 4.343 4.170 0.017 0.000 0.256 165 I C 0.460 176.497 176.117 -0.134 0.000 1.115 165 I CA 1.058 62.245 61.300 -0.189 0.000 1.446 165 I CB -0.361 37.554 38.000 -0.143 0.000 1.176 165 I HN 0.706 nan 8.210 nan 0.000 0.446 166 E N 0.869 120.960 120.200 -0.182 0.000 2.542 166 E HA 0.457 4.818 4.350 0.017 0.000 0.298 166 E C -0.704 175.849 176.600 -0.080 0.000 0.980 166 E CA -0.210 56.140 56.400 -0.084 0.000 0.792 166 E CB 1.131 30.794 29.700 -0.062 0.000 1.463 166 E HN 0.221 nan 8.360 nan 0.000 0.389 167 G N 3.239 112.025 108.800 -0.024 0.000 2.379 167 G HA2 0.488 4.458 3.960 0.017 0.000 0.327 167 G HA3 0.488 4.458 3.960 0.017 0.000 0.327 167 G C -0.775 174.255 174.900 0.216 0.000 1.145 167 G CA -0.540 44.610 45.100 0.083 0.000 0.905 167 G HN 0.267 nan 8.290 nan 0.000 0.466 168 K N 1.037 121.554 120.400 0.195 0.000 2.207 168 K HA 0.362 4.692 4.320 0.017 0.000 0.255 168 K C -0.689 176.061 176.600 0.250 0.000 0.941 168 K CA -0.932 55.495 56.287 0.234 0.000 0.825 168 K CB 2.598 35.188 32.500 0.150 0.000 1.119 168 K HN 0.339 nan 8.250 nan 0.000 0.430 169 L N 2.418 123.819 121.223 0.296 0.000 2.499 169 L HA 0.204 4.555 4.340 0.017 0.000 0.273 169 L C -0.603 176.371 176.870 0.174 0.000 1.195 169 L CA 1.003 55.976 54.840 0.221 0.000 0.882 169 L CB 0.138 42.339 42.059 0.236 0.000 1.133 169 L HN 0.834 nan 8.230 nan 0.000 0.483 170 A N 3.115 126.030 122.820 0.159 0.000 2.583 170 A HA 0.834 5.164 4.320 0.017 0.000 0.289 170 A C -0.763 176.929 177.584 0.181 0.000 1.151 170 A CA -0.555 51.568 52.037 0.144 0.000 0.695 170 A CB 1.407 20.459 19.000 0.086 0.000 1.290 170 A HN 0.577 nan 8.150 nan 0.000 0.419 171 T N 1.290 115.950 114.554 0.178 0.000 2.792 171 T HA 0.466 4.827 4.350 0.017 0.000 0.280 171 T C -0.744 174.061 174.700 0.176 0.000 0.990 171 T CA -0.260 61.941 62.100 0.169 0.000 0.960 171 T CB 1.059 69.987 68.868 0.099 0.000 0.939 171 T HN 0.697 nan 8.240 nan 0.000 0.439 172 L N 5.300 126.626 121.223 0.171 0.000 2.407 172 L HA 0.263 4.614 4.340 0.017 0.000 0.282 172 L C 1.141 177.977 176.870 -0.057 0.000 1.110 172 L CA 0.022 54.825 54.840 -0.062 0.000 0.863 172 L CB -0.039 42.019 42.059 -0.002 0.000 1.207 172 L HN 0.618 nan 8.230 nan 0.000 0.454 173 M N 2.084 121.623 119.600 -0.101 0.000 2.123 173 M HA 0.086 4.577 4.480 0.017 0.000 0.263 173 M C 0.794 177.101 176.300 0.012 0.000 1.069 173 M CA 1.046 56.347 55.300 0.003 0.000 1.133 173 M CB -1.364 31.296 32.600 0.101 0.000 1.356 173 M HN 0.801 nan 8.290 nan 0.000 0.415 174 S N -1.889 113.804 115.700 -0.011 0.000 2.636 174 S HA 0.538 5.018 4.470 0.017 0.000 0.266 174 S C -0.787 173.799 174.600 -0.022 0.000 1.147 174 S CA -1.027 57.168 58.200 -0.009 0.000 0.815 174 S CB 2.077 65.282 63.200 0.007 0.000 1.119 174 S HN 0.127 nan 8.310 nan 0.000 0.470 175 T N 0.894 115.441 114.554 -0.012 0.000 2.879 175 T HA 0.779 5.140 4.350 0.017 0.000 0.290 175 T C -0.795 173.905 174.700 0.001 0.000 0.993 175 T CA -0.219 61.890 62.100 0.015 0.000 0.975 175 T CB 1.502 70.376 68.868 0.011 0.000 0.981 175 T HN 1.099 nan 8.240 nan 0.000 0.439 176 E N 0.996 121.207 120.200 0.019 0.000 2.141 176 E HA 0.587 4.947 4.350 0.017 0.000 0.259 176 E C 0.350 176.961 176.600 0.019 0.000 0.883 176 E CA -0.383 56.019 56.400 0.004 0.000 0.744 176 E CB -0.011 29.686 29.700 -0.007 0.000 1.150 176 E HN 1.209 nan 8.360 nan 0.000 0.420 177 E N 0.613 120.814 120.200 0.002 0.000 2.297 177 E HA 0.017 4.377 4.350 0.017 0.000 0.228 177 E C 1.717 178.344 176.600 0.045 0.000 1.213 177 E CA 1.652 58.056 56.400 0.006 0.000 0.712 177 E CB -2.617 27.086 29.700 0.005 0.000 1.202 177 E HN 2.567 nan 8.360 nan 0.000 0.376 178 G N -3.246 105.591 108.800 0.061 0.000 2.225 178 G HA2 0.123 4.093 3.960 0.017 0.000 0.254 178 G HA3 0.123 4.093 3.960 0.017 0.000 0.254 178 G C 0.850 175.990 174.900 0.400 0.000 0.988 178 G CA 1.442 46.670 45.100 0.213 0.000 0.625 178 G HN 2.244 nan 8.290 nan 0.000 0.527 179 R N 1.570 122.193 120.500 0.205 0.000 2.216 179 R HA 0.711 5.061 4.340 0.017 0.000 0.332 179 R C -1.983 174.395 176.300 0.131 0.000 1.056 179 R CA -0.861 55.332 56.100 0.155 0.000 0.901 179 R CB -0.039 30.311 30.300 0.084 0.000 1.039 179 R HN 0.453 nan 8.270 nan 0.000 0.456 180 P HA 0.207 nan 4.420 nan 0.000 0.284 180 P C -1.302 175.841 177.300 -0.261 0.000 1.253 180 P CA -0.274 62.744 63.100 -0.136 0.000 0.800 180 P CB 1.183 32.678 31.700 -0.343 0.000 0.961 181 H N 2.469 121.274 119.070 -0.441 0.000 2.587 181 H HA 0.542 5.109 4.556 0.017 0.000 0.325 181 H C -1.357 173.696 175.328 -0.458 0.000 1.012 181 H CA -0.516 55.342 56.048 -0.316 0.000 1.213 181 H CB -0.095 29.576 29.762 -0.150 0.000 1.431 181 H HN 0.133 nan 8.280 nan 0.000 0.492 182 F N 2.531 122.114 119.950 -0.613 0.000 2.470 182 F HA 0.316 4.854 4.527 0.017 0.000 0.329 182 F C 0.107 175.558 175.800 -0.581 0.000 1.072 182 F CA -0.841 56.818 58.000 -0.568 0.000 0.989 182 F CB 1.680 40.250 39.000 -0.716 0.000 1.193 182 F HN 0.578 nan 8.300 nan 0.000 0.481 183 E N 2.425 122.555 120.200 -0.117 0.000 2.218 183 E HA 0.502 4.862 4.350 0.017 0.000 0.263 183 E C -1.581 175.041 176.600 0.036 0.000 0.879 183 E CA -0.763 55.597 56.400 -0.067 0.000 0.762 183 E CB 1.501 31.174 29.700 -0.044 0.000 1.166 183 E HN 0.549 nan 8.360 nan 0.000 0.415 184 L N 3.152 124.414 121.223 0.065 0.000 2.456 184 L HA 0.173 4.523 4.340 0.017 0.000 0.272 184 L C 0.598 177.521 176.870 0.089 0.000 1.189 184 L CA -0.275 54.626 54.840 0.101 0.000 0.846 184 L CB 0.416 42.548 42.059 0.122 0.000 1.111 184 L HN 0.572 nan 8.230 nan 0.000 0.475 185 M N 3.068 122.729 119.600 0.101 0.000 2.235 185 M HA 0.311 4.802 4.480 0.017 0.000 0.351 185 M C -1.974 174.375 176.300 0.082 0.000 1.178 185 M CA -1.922 53.432 55.300 0.090 0.000 1.143 185 M CB 0.262 32.924 32.600 0.103 0.000 1.530 185 M HN 0.240 nan 8.290 nan 0.000 0.461 186 P HA 0.421 nan 4.420 nan 0.000 0.266 186 P C -0.033 177.301 177.300 0.057 0.000 1.195 186 P CA 0.357 63.490 63.100 0.055 0.000 0.768 186 P CB 0.489 32.216 31.700 0.045 0.000 0.838 187 G N 0.275 109.104 108.800 0.048 0.000 2.353 187 G HA2 0.286 4.256 3.960 0.017 0.000 0.424 187 G HA3 0.286 4.256 3.960 0.017 0.000 0.424 187 G C -0.379 174.541 174.900 0.033 0.000 1.320 187 G CA -0.170 44.955 45.100 0.041 0.000 0.995 187 G HN 0.543 nan 8.290 nan 0.000 0.580 188 N N -0.997 117.711 118.700 0.013 0.000 2.241 188 N HA 0.556 5.307 4.740 0.017 0.000 0.238 188 N C 0.430 175.916 175.510 -0.041 0.000 1.244 188 N CA 0.828 53.875 53.050 -0.004 0.000 0.880 188 N CB 1.029 39.512 38.487 -0.008 0.000 1.179 188 N HN 0.973 nan 8.380 nan 0.000 0.513 189 S N 1.187 116.854 115.700 -0.055 0.000 2.455 189 S HA 0.475 4.955 4.470 0.017 0.000 0.278 189 S C 0.538 174.969 174.600 -0.281 0.000 1.216 189 S CA -0.331 57.756 58.200 -0.188 0.000 1.055 189 S CB 0.581 63.670 63.200 -0.185 0.000 0.939 189 S HN 0.758 nan 8.310 nan 0.000 0.494 190 V N 2.274 121.985 119.914 -0.339 0.000 2.769 190 V HA 0.756 4.887 4.120 0.017 0.000 0.312 190 V C -1.320 174.503 176.094 -0.451 0.000 1.058 190 V CA -0.884 61.273 62.300 -0.239 0.000 0.952 190 V CB 0.712 32.490 31.823 -0.076 0.000 1.019 190 V HN 0.702 nan 8.190 nan 0.000 0.445 191 Y N 2.739 123.020 120.300 -0.032 0.000 2.524 191 Y HA 0.829 5.390 4.550 0.017 0.000 0.344 191 Y C 0.326 176.160 175.900 -0.110 0.000 1.012 191 Y CA -0.644 57.385 58.100 -0.118 0.000 1.068 191 Y CB 1.919 40.311 38.460 -0.113 0.000 1.249 191 Y HN 1.005 nan 8.280 nan 0.000 0.468 192 H N -0.374 118.698 119.070 0.003 0.000 3.008 192 H HA 0.345 4.911 4.556 0.018 0.000 0.354 192 H C -1.569 173.728 175.328 -0.053 0.000 1.252 192 H CA -1.176 54.829 56.048 -0.072 0.000 1.117 192 H CB 1.270 30.987 29.762 -0.075 0.000 1.857 192 H HN 0.630 nan 8.280 nan 0.000 0.547 193 F N 1.760 121.697 119.950 -0.021 0.000 2.623 193 F HA 0.103 4.641 4.527 0.018 0.000 0.383 193 F C 0.092 175.931 175.800 0.066 0.000 1.077 193 F CA 0.697 58.667 58.000 -0.051 0.000 1.268 193 F CB 0.322 39.290 39.000 -0.054 0.000 1.053 193 F HN 0.720 nan 8.300 nan 0.000 0.571 194 D N 4.501 124.527 120.400 -0.623 0.000 3.118 194 D HA 0.047 4.697 4.640 0.017 0.000 0.352 194 D C -0.486 175.534 176.300 -0.467 0.000 1.498 194 D CA -0.379 53.379 54.000 -0.402 0.000 0.759 194 D CB -0.109 40.516 40.800 -0.293 0.000 1.251 194 D HN 0.521 nan 8.370 nan 0.000 0.504 195 K N 0.820 120.707 120.400 -0.855 0.000 2.511 195 K HA 0.079 4.409 4.320 0.017 0.000 0.280 195 K C 0.519 176.990 176.600 -0.214 0.000 1.008 195 K CA 0.060 56.059 56.287 -0.480 0.000 1.050 195 K CB 0.429 32.648 32.500 -0.469 0.000 0.889 195 K HN 0.267 nan 8.250 nan 0.000 0.484 196 S N 2.520 118.149 115.700 -0.119 0.000 2.596 196 S HA 0.181 4.661 4.470 0.017 0.000 0.260 196 S C 0.373 174.926 174.600 -0.079 0.000 1.336 196 S CA -0.147 57.995 58.200 -0.096 0.000 0.993 196 S CB 1.143 64.280 63.200 -0.105 0.000 0.923 196 S HN 0.762 nan 8.310 nan 0.000 0.567 197 T N -2.408 112.102 114.554 -0.073 0.000 2.676 197 T HA 0.509 4.869 4.350 0.017 0.000 0.269 197 T C 1.257 175.920 174.700 -0.061 0.000 0.952 197 T CA -0.101 61.967 62.100 -0.054 0.000 1.040 197 T CB 0.526 69.370 68.868 -0.040 0.000 1.352 197 T HN 0.903 nan 8.240 nan 0.000 0.554 198 S N 0.091 115.761 115.700 -0.049 0.000 2.453 198 S HA -0.014 4.466 4.470 0.017 0.000 0.231 198 S C 1.827 176.400 174.600 -0.045 0.000 1.005 198 S CA 1.015 59.184 58.200 -0.052 0.000 0.949 198 S CB -0.782 62.393 63.200 -0.043 0.000 0.774 198 S HN 0.965 nan 8.310 nan 0.000 0.510 199 S N -1.212 114.466 115.700 -0.036 0.000 2.549 199 S HA 0.324 4.804 4.470 0.017 0.000 0.225 199 S C 0.356 174.943 174.600 -0.021 0.000 1.039 199 S CA -0.138 58.051 58.200 -0.018 0.000 0.942 199 S CB -0.286 62.909 63.200 -0.008 0.000 0.881 199 S HN 0.528 nan 8.310 nan 0.000 0.503 200 C N 1.473 120.741 119.300 -0.053 0.000 2.319 200 C HA 0.659 5.130 4.460 0.017 0.000 0.323 200 C C 1.364 176.269 174.990 -0.142 0.000 1.277 200 C CA -0.975 57.997 59.018 -0.077 0.000 1.517 200 C CB -0.202 27.507 27.740 -0.052 0.000 2.206 200 C HN 0.706 nan 8.230 nan 0.000 0.486 201 I N 3.819 124.237 120.570 -0.254 0.000 2.867 201 I HA 0.194 4.374 4.170 0.017 0.000 0.265 201 I C 0.700 176.712 176.117 -0.176 0.000 1.162 201 I CA 0.874 61.969 61.300 -0.341 0.000 1.471 201 I CB 0.230 37.781 38.000 -0.748 0.000 1.123 201 I HN 0.702 nan 8.210 nan 0.000 0.440 202 S N -1.960 113.668 115.700 -0.119 0.000 2.586 202 S HA 0.188 4.668 4.470 0.017 0.000 0.277 202 S C 0.354 174.950 174.600 -0.007 0.000 1.131 202 S CA -0.374 57.828 58.200 0.003 0.000 0.848 202 S CB 1.379 64.665 63.200 0.144 0.000 1.091 202 S HN 0.097 nan 8.310 nan 0.000 0.453 203 T N 2.130 116.688 114.554 0.005 0.000 3.023 203 T HA 0.166 4.527 4.350 0.017 0.000 0.266 203 T C 0.531 175.245 174.700 0.024 0.000 1.093 203 T CA 0.781 62.897 62.100 0.026 0.000 1.129 203 T CB -0.288 68.630 68.868 0.084 0.000 0.899 203 T HN 0.464 nan 8.240 nan 0.000 0.491 204 N N 0.369 119.076 118.700 0.011 0.000 2.725 204 N HA 0.413 5.164 4.740 0.017 0.000 0.248 204 N C 0.553 176.077 175.510 0.024 0.000 1.402 204 N CA -0.129 52.926 53.050 0.009 0.000 0.766 204 N CB 0.763 39.233 38.487 -0.029 0.000 1.223 204 N HN 0.077 nan 8.380 nan 0.000 0.515 205 A N 1.860 124.716 122.820 0.061 0.000 2.076 205 A HA -0.026 4.305 4.320 0.017 0.000 0.220 205 A C 1.504 179.073 177.584 -0.025 0.000 1.160 205 A CA 0.985 53.078 52.037 0.094 0.000 0.653 205 A CB -0.128 19.008 19.000 0.227 0.000 0.801 205 A HN 0.603 nan 8.150 nan 0.000 0.455 206 L N -0.945 120.281 121.223 0.006 0.000 2.628 206 L HA 0.259 4.610 4.340 0.017 0.000 0.229 206 L C 0.127 176.988 176.870 -0.015 0.000 1.137 206 L CA -0.330 54.506 54.840 -0.007 0.000 0.909 206 L CB 0.065 42.139 42.059 0.024 0.000 1.137 206 L HN 0.296 nan 8.230 nan 0.000 0.470 207 L N 3.256 124.469 121.223 -0.017 0.000 2.259 207 L HA 0.479 4.830 4.340 0.017 0.000 0.288 207 L C -2.150 174.754 176.870 0.057 0.000 1.051 207 L CA -1.900 52.945 54.840 0.008 0.000 0.824 207 L CB 0.510 42.551 42.059 -0.028 0.000 1.206 207 L HN -0.203 nan 8.230 nan 0.000 0.429 208 P HA 0.057 nan 4.420 nan 0.000 0.274 208 P C -1.018 176.410 177.300 0.213 0.000 1.246 208 P CA -0.388 62.778 63.100 0.108 0.000 0.795 208 P CB 0.768 32.515 31.700 0.078 0.000 1.006 209 D N 1.534 122.076 120.400 0.238 0.000 2.277 209 D HA 0.075 4.726 4.640 0.017 0.000 0.249 209 D C -1.328 175.091 176.300 0.199 0.000 1.134 209 D CA -2.143 52.028 54.000 0.284 0.000 0.863 209 D CB 1.262 42.367 40.800 0.508 0.000 1.143 209 D HN 0.141 nan 8.370 nan 0.000 0.458 210 P HA -0.209 nan 4.420 nan 0.000 0.215 210 P C 1.443 178.731 177.300 -0.019 0.000 1.153 210 P CA 1.023 64.151 63.100 0.046 0.000 0.853 210 P CB 0.000 31.709 31.700 0.015 0.000 0.788 211 Y N 1.507 121.643 120.300 -0.273 0.000 2.163 211 Y HA -0.156 4.405 4.550 0.017 0.000 0.288 211 Y C 2.752 178.578 175.900 -0.123 0.000 1.136 211 Y CA 2.038 59.925 58.100 -0.355 0.000 1.147 211 Y CB -0.577 37.359 38.460 -0.874 0.000 0.987 211 Y HN -0.069 nan 8.280 nan 0.000 0.509 212 E N -0.187 120.094 120.200 0.135 0.000 2.072 212 E HA -0.203 4.157 4.350 0.017 0.000 0.191 212 E C 2.234 178.809 176.600 -0.041 0.000 0.985 212 E CA 1.552 57.958 56.400 0.009 0.000 0.801 212 E CB -0.249 29.540 29.700 0.148 0.000 0.750 212 E HN 0.596 nan 8.360 nan 0.000 0.452 213 S N 0.269 115.977 115.700 0.013 0.000 2.419 213 S HA -0.177 4.303 4.470 0.017 0.000 0.235 213 S C 1.561 176.145 174.600 -0.026 0.000 1.019 213 S CA 1.332 59.539 58.200 0.012 0.000 0.982 213 S CB -0.263 62.960 63.200 0.038 0.000 0.789 213 S HN 0.327 nan 8.310 nan 0.000 0.490 214 E N 0.388 120.536 120.200 -0.088 0.000 2.478 214 E HA 0.162 4.522 4.350 0.017 0.000 0.194 214 E C 1.960 178.484 176.600 -0.126 0.000 1.045 214 E CA 0.076 56.413 56.400 -0.104 0.000 0.868 214 E CB 0.142 29.762 29.700 -0.133 0.000 0.885 214 E HN 0.553 nan 8.360 nan 0.000 0.505 215 R N -0.122 120.286 120.500 -0.152 0.000 2.369 215 R HA 0.132 4.483 4.340 0.017 0.000 0.210 215 R C 0.340 176.619 176.300 -0.036 0.000 0.881 215 R CA 0.203 56.221 56.100 -0.137 0.000 1.031 215 R CB 1.343 31.477 30.300 -0.275 0.000 1.184 215 R HN -0.018 nan 8.270 nan 0.000 0.581 216 V N -1.940 117.973 119.914 -0.001 0.000 3.114 216 V HA 0.685 4.815 4.120 0.017 0.000 0.308 216 V C -1.407 174.784 176.094 0.162 0.000 1.168 216 V CA -1.291 61.037 62.300 0.047 0.000 1.015 216 V CB 1.769 33.559 31.823 -0.055 0.000 1.050 216 V HN 0.222 nan 8.190 nan 0.000 0.433 217 Y N -0.003 120.316 120.300 0.031 0.000 2.597 217 Y HA 0.907 5.467 4.550 0.017 0.000 0.340 217 Y C -1.275 174.682 175.900 0.094 0.000 1.097 217 Y CA -1.452 56.668 58.100 0.033 0.000 1.037 217 Y CB 1.607 40.071 38.460 0.007 0.000 1.305 217 Y HN 0.549 nan 8.280 nan 0.000 0.463 218 V N 2.336 122.336 119.914 0.143 0.000 2.472 218 V HA 0.937 5.068 4.120 0.017 0.000 0.290 218 V C 0.031 176.208 176.094 0.138 0.000 1.037 218 V CA 0.179 62.530 62.300 0.086 0.000 0.908 218 V CB 0.639 32.492 31.823 0.050 0.000 0.985 218 V HN 1.197 nan 8.190 nan 0.000 0.454 219 A N 3.078 125.970 122.820 0.120 0.000 2.557 219 A HA 0.652 4.982 4.320 0.017 0.000 0.292 219 A C -0.656 176.990 177.584 0.103 0.000 1.139 219 A CA -0.687 51.368 52.037 0.030 0.000 0.665 219 A CB 0.964 19.836 19.000 -0.213 0.000 1.285 219 A HN 0.754 nan 8.150 nan 0.000 0.433 220 E N 0.749 120.968 120.200 0.033 0.000 2.415 220 E HA 0.320 4.681 4.350 0.017 0.000 0.263 220 E C 0.352 177.069 176.600 0.196 0.000 0.995 220 E CA 0.208 56.654 56.400 0.077 0.000 0.915 220 E CB 0.499 30.217 29.700 0.030 0.000 0.951 220 E HN 0.651 nan 8.360 nan 0.000 0.449 221 S N 3.369 119.179 115.700 0.183 0.000 2.584 221 S HA 0.061 4.541 4.470 0.017 0.000 0.270 221 S C 1.104 175.801 174.600 0.162 0.000 1.346 221 S CA -0.418 57.897 58.200 0.192 0.000 1.018 221 S CB 0.490 63.697 63.200 0.012 0.000 0.899 221 S HN 0.626 nan 8.310 nan 0.000 0.542 222 L N 2.827 124.140 121.223 0.150 0.000 2.509 222 L HA 0.294 4.644 4.340 0.017 0.000 0.222 222 L C 0.174 177.059 176.870 0.025 0.000 1.123 222 L CA 0.201 55.098 54.840 0.096 0.000 0.856 222 L CB -0.138 41.985 42.059 0.107 0.000 0.985 222 L HN 0.575 nan 8.230 nan 0.000 0.456 223 I N 0.111 120.673 120.570 -0.013 0.000 2.379 223 I HA -0.015 4.165 4.170 0.017 0.000 0.290 223 I C 0.962 177.066 176.117 -0.021 0.000 1.063 223 I CA -0.037 61.242 61.300 -0.034 0.000 1.351 223 I CB 1.124 39.075 38.000 -0.082 0.000 1.410 223 I HN -0.037 nan 8.210 nan 0.000 0.505 224 S N 4.588 120.285 115.700 -0.004 0.000 2.626 224 S HA -0.079 4.402 4.470 0.017 0.000 0.303 224 S C 1.058 175.653 174.600 -0.009 0.000 1.256 224 S CA 0.481 58.682 58.200 0.002 0.000 1.069 224 S CB -0.090 63.118 63.200 0.014 0.000 0.807 224 S HN 0.833 nan 8.310 nan 0.000 0.500 225 S N 2.070 117.764 115.700 -0.011 0.000 3.476 225 S HA -0.253 4.227 4.470 0.017 0.000 0.309 225 S C 0.989 175.550 174.600 -0.066 0.000 1.222 225 S CA 0.774 58.961 58.200 -0.022 0.000 0.922 225 S CB -1.893 61.305 63.200 -0.003 0.000 1.023 225 S HN 1.161 nan 8.310 nan 0.000 0.591 226 A N 0.231 123.001 122.820 -0.083 0.000 2.178 226 A HA 0.546 4.877 4.320 0.017 0.000 0.211 226 A C 1.813 179.325 177.584 -0.120 0.000 1.157 226 A CA 1.316 53.261 52.037 -0.153 0.000 0.780 226 A CB -0.521 18.386 19.000 -0.156 0.000 0.828 226 A HN 2.094 nan 8.150 nan 0.000 0.476 227 G N -0.417 108.347 108.800 -0.059 0.000 2.545 227 G HA2 -0.197 3.773 3.960 0.017 0.000 0.240 227 G HA3 -0.197 3.773 3.960 0.017 0.000 0.240 227 G C -0.245 174.652 174.900 -0.004 0.000 1.172 227 G CA 0.029 45.111 45.100 -0.030 0.000 0.949 227 G HN 0.521 nan 8.290 nan 0.000 0.574 228 E N 0.475 120.675 120.200 -0.000 0.000 2.314 228 E HA 0.544 4.904 4.350 0.017 0.000 0.262 228 E C 0.460 177.065 176.600 0.009 0.000 1.093 228 E CA -0.032 56.386 56.400 0.031 0.000 0.908 228 E CB 1.400 31.118 29.700 0.029 0.000 1.091 228 E HN 0.963 nan 8.360 nan 0.000 0.425 229 G N 0.237 109.076 108.800 0.064 0.000 2.725 229 G HA2 0.505 4.476 3.960 0.017 0.000 0.288 229 G HA3 0.505 4.476 3.960 0.017 0.000 0.288 229 G C -1.866 172.972 174.900 -0.104 0.000 1.399 229 G CA -0.648 44.403 45.100 -0.081 0.000 0.859 229 G HN 0.272 nan 8.290 nan 0.000 0.479 230 L N 0.030 121.048 121.223 -0.341 0.000 2.296 230 L HA 0.831 5.181 4.340 0.017 0.000 0.286 230 L C -1.457 175.074 176.870 -0.565 0.000 1.023 230 L CA -0.803 53.859 54.840 -0.296 0.000 0.812 230 L CB 0.883 42.798 42.059 -0.239 0.000 1.223 230 L HN 0.337 nan 8.230 nan 0.000 0.421 231 F N 2.038 121.683 119.950 -0.508 0.000 2.561 231 F HA 0.536 5.070 4.527 0.011 0.000 0.321 231 F C 0.526 176.082 175.800 -0.406 0.000 1.065 231 F CA -0.609 57.055 58.000 -0.560 0.000 0.934 231 F CB 2.077 40.500 39.000 -0.962 0.000 1.215 231 F HN 0.416 nan 8.300 nan 0.000 0.471 232 S N 0.829 116.526 115.700 -0.004 0.000 2.584 232 S HA 0.267 4.747 4.470 0.017 0.000 0.273 232 S C 0.742 175.479 174.600 0.227 0.000 1.311 232 S CA -0.418 57.818 58.200 0.060 0.000 1.034 232 S CB 0.771 63.986 63.200 0.024 0.000 0.939 232 S HN 0.729 nan 8.310 nan 0.000 0.513 233 K N 1.548 122.062 120.400 0.191 0.000 2.361 233 K HA 0.189 4.519 4.320 0.017 0.000 0.194 233 K C 0.091 176.735 176.600 0.073 0.000 1.032 233 K CA 0.263 56.657 56.287 0.179 0.000 1.048 233 K CB 0.511 33.074 32.500 0.104 0.000 0.842 233 K HN 0.603 nan 8.250 nan 0.000 0.526 234 V N -3.314 116.627 119.914 0.045 0.000 3.159 234 V HA 0.713 4.843 4.120 0.017 0.000 0.308 234 V C -1.133 174.970 176.094 0.016 0.000 1.190 234 V CA -1.566 60.744 62.300 0.017 0.000 1.037 234 V CB 1.610 33.427 31.823 -0.011 0.000 1.060 234 V HN -0.067 nan 8.190 nan 0.000 0.437 235 A N 1.976 124.803 122.820 0.012 0.000 2.362 235 A HA 0.817 5.148 4.320 0.017 0.000 0.276 235 A C -0.003 177.585 177.584 0.007 0.000 1.153 235 A CA 0.154 52.198 52.037 0.011 0.000 0.813 235 A CB 0.274 19.281 19.000 0.011 0.000 1.081 235 A HN 2.233 nan 8.150 nan 0.000 0.507 236 V N 0.449 120.367 119.914 0.007 0.000 3.102 236 V HA 0.982 5.112 4.120 0.017 0.000 0.312 236 V C 0.433 176.536 176.094 0.014 0.000 1.135 236 V CA -0.173 62.133 62.300 0.011 0.000 1.022 236 V CB 1.269 33.098 31.823 0.009 0.000 1.056 236 V HN 1.197 nan 8.190 nan 0.000 0.436 237 G N 0.499 109.312 108.800 0.022 0.000 2.537 237 G HA2 0.698 4.668 3.960 0.017 0.000 0.297 237 G HA3 0.698 4.668 3.960 0.017 0.000 0.297 237 G C -2.889 172.026 174.900 0.026 0.000 1.310 237 G CA -1.745 43.369 45.100 0.022 0.000 1.027 237 G HN 0.704 nan 8.290 nan 0.000 0.505 238 P HA 0.112 nan 4.420 nan 0.000 0.270 238 P C 0.142 177.468 177.300 0.044 0.000 1.223 238 P CA 0.193 63.310 63.100 0.028 0.000 0.785 238 P CB 0.421 32.135 31.700 0.024 0.000 0.923 239 N N -1.382 117.348 118.700 0.049 0.000 2.747 239 N HA -0.147 4.603 4.740 0.017 0.000 0.249 239 N C -1.125 174.444 175.510 0.098 0.000 1.107 239 N CA 1.009 54.103 53.050 0.073 0.000 0.707 239 N CB -1.690 36.841 38.487 0.073 0.000 1.054 239 N HN 0.303 nan 8.380 nan 0.000 0.555 240 T N 0.142 114.748 114.554 0.087 0.000 2.767 240 T HA 0.433 4.793 4.350 0.017 0.000 0.288 240 T C 0.333 175.109 174.700 0.126 0.000 0.963 240 T CA -0.535 61.633 62.100 0.114 0.000 1.019 240 T CB 1.584 70.500 68.868 0.080 0.000 0.923 240 T HN 0.064 nan 8.240 nan 0.000 0.468 241 V N 5.651 125.687 119.914 0.203 0.000 2.521 241 V HA 0.102 4.233 4.120 0.017 0.000 0.286 241 V C 0.820 177.003 176.094 0.148 0.000 1.034 241 V CA 0.140 62.548 62.300 0.180 0.000 1.045 241 V CB 0.716 32.692 31.823 0.255 0.000 0.974 241 V HN 0.889 nan 8.190 nan 0.000 0.480 242 M N 2.544 122.132 119.600 -0.020 0.000 2.669 242 M HA 0.243 4.734 4.480 0.017 0.000 0.248 242 M C 0.681 176.841 176.300 -0.233 0.000 1.382 242 M CA 0.629 55.869 55.300 -0.101 0.000 1.158 242 M CB 0.614 33.160 32.600 -0.090 0.000 1.371 242 M HN 0.648 nan 8.290 nan 0.000 0.540 243 S N -0.701 114.797 115.700 -0.336 0.000 2.607 243 S HA 0.748 5.229 4.470 0.017 0.000 0.273 243 S C -1.849 172.421 174.600 -0.551 0.000 1.148 243 S CA -0.608 57.346 58.200 -0.410 0.000 0.833 243 S CB 1.318 64.416 63.200 -0.171 0.000 1.130 243 S HN 0.099 nan 8.310 nan 0.000 0.470 244 F N 1.683 121.657 119.950 0.040 0.000 2.508 244 F HA 0.464 5.002 4.527 0.018 0.000 0.325 244 F C -0.662 175.137 175.800 -0.002 0.000 1.090 244 F CA -0.734 57.269 58.000 0.005 0.000 0.945 244 F CB 1.499 40.493 39.000 -0.010 0.000 1.156 244 F HN 0.610 nan 8.300 nan 0.000 0.463 245 Y N 3.127 123.501 120.300 0.125 0.000 2.944 245 Y HA 0.283 4.843 4.550 0.016 0.000 0.335 245 Y C -0.315 175.519 175.900 -0.110 0.000 1.075 245 Y CA -0.773 57.341 58.100 0.023 0.000 1.240 245 Y CB 0.139 38.601 38.460 0.004 0.000 1.167 245 Y HN 0.655 nan 8.280 nan 0.000 0.555 246 N N 2.250 120.877 118.700 -0.122 0.000 2.482 246 N HA 0.805 5.555 4.740 0.017 0.000 0.279 246 N C -0.353 175.032 175.510 -0.208 0.000 1.182 246 N CA 0.247 53.107 53.050 -0.318 0.000 0.969 246 N CB 1.694 39.578 38.487 -1.006 0.000 1.201 246 N HN 0.687 nan 8.380 nan 0.000 0.523 247 G N -0.856 107.810 108.800 -0.223 0.000 2.342 247 G HA2 0.324 4.294 3.960 0.017 0.000 0.297 247 G HA3 0.324 4.294 3.960 0.017 0.000 0.297 247 G C -1.107 173.665 174.900 -0.212 0.000 1.313 247 G CA -0.270 44.670 45.100 -0.267 0.000 0.830 247 G HN 0.774 nan 8.290 nan 0.000 0.506 248 V N -1.701 118.089 119.914 -0.207 0.000 3.051 248 V HA 0.745 4.875 4.120 0.017 0.000 0.306 248 V C 0.179 176.201 176.094 -0.120 0.000 1.083 248 V CA -0.696 61.514 62.300 -0.151 0.000 1.104 248 V CB 0.911 32.659 31.823 -0.125 0.000 1.027 248 V HN 0.743 nan 8.190 nan 0.000 0.483 249 R N 3.400 123.840 120.500 -0.099 0.000 2.310 249 R HA 0.778 5.128 4.340 0.017 0.000 0.324 249 R C -0.293 175.952 176.300 -0.093 0.000 0.955 249 R CA -0.331 55.712 56.100 -0.094 0.000 0.830 249 R CB 1.322 31.579 30.300 -0.071 0.000 1.154 249 R HN 0.923 nan 8.270 nan 0.000 0.458 250 I N -2.048 118.451 120.570 -0.119 0.000 3.239 250 I HA 0.609 4.789 4.170 0.017 0.000 0.314 250 I C 0.122 176.149 176.117 -0.150 0.000 1.126 250 I CA -1.133 60.098 61.300 -0.115 0.000 0.973 250 I CB 2.298 40.231 38.000 -0.112 0.000 1.252 250 I HN 0.446 nan 8.210 nan 0.000 0.463 251 T N -2.078 112.405 114.554 -0.118 0.000 2.899 251 T HA 0.307 4.668 4.350 0.017 0.000 0.284 251 T C 0.888 175.499 174.700 -0.148 0.000 1.004 251 T CA -0.228 61.807 62.100 -0.109 0.000 1.043 251 T CB 0.733 69.579 68.868 -0.037 0.000 1.013 251 T HN 0.636 nan 8.240 nan 0.000 0.518 252 H N 0.025 119.055 119.070 -0.066 0.000 2.423 252 H HA -0.071 4.495 4.556 0.017 0.000 0.297 252 H C 2.215 177.491 175.328 -0.086 0.000 1.075 252 H CA 1.925 57.925 56.048 -0.080 0.000 1.342 252 H CB 0.119 29.841 29.762 -0.066 0.000 1.395 252 H HN 0.789 nan 8.280 nan 0.000 0.530 253 Q N 0.891 120.719 119.800 0.047 0.000 2.084 253 Q HA -0.166 4.185 4.340 0.017 0.000 0.202 253 Q C 2.272 178.246 176.000 -0.043 0.000 0.978 253 Q CA 1.510 57.310 55.803 -0.005 0.000 0.844 253 Q CB 0.145 28.880 28.738 -0.006 0.000 0.898 253 Q HN 0.503 nan 8.270 nan 0.000 0.426 254 E N -0.805 119.361 120.200 -0.056 0.000 2.077 254 E HA -0.175 4.185 4.350 0.017 0.000 0.193 254 E C 1.915 178.453 176.600 -0.103 0.000 0.989 254 E CA 1.391 57.747 56.400 -0.074 0.000 0.800 254 E CB 0.150 29.805 29.700 -0.074 0.000 0.746 254 E HN 0.251 nan 8.360 nan 0.000 0.452 255 V N 1.871 121.709 119.914 -0.126 0.000 2.270 255 V HA -0.216 3.915 4.120 0.017 0.000 0.245 255 V C 1.677 177.640 176.094 -0.219 0.000 1.043 255 V CA 2.083 64.278 62.300 -0.175 0.000 1.014 255 V CB -0.435 31.270 31.823 -0.197 0.000 0.645 255 V HN 0.283 nan 8.190 nan 0.000 0.447 256 D N 0.464 120.760 120.400 -0.174 0.000 2.350 256 D HA -0.071 4.579 4.640 0.017 0.000 0.216 256 D C 2.107 178.302 176.300 -0.175 0.000 0.968 256 D CA 1.411 55.290 54.000 -0.201 0.000 0.894 256 D CB -0.050 40.679 40.800 -0.118 0.000 0.909 256 D HN 0.631 nan 8.370 nan 0.000 0.520 257 S N -0.257 115.362 115.700 -0.136 0.000 2.556 257 S HA 0.053 4.533 4.470 0.017 0.000 0.216 257 S C 0.869 175.404 174.600 -0.108 0.000 0.970 257 S CA -0.632 57.506 58.200 -0.103 0.000 0.912 257 S CB 0.335 63.492 63.200 -0.071 0.000 0.790 257 S HN 0.245 nan 8.310 nan 0.000 0.504 258 R N 0.450 120.862 120.500 -0.146 0.000 2.902 258 R HA 0.507 4.857 4.340 0.017 0.000 0.258 258 R C -1.052 175.153 176.300 -0.158 0.000 1.071 258 R CA -0.846 55.180 56.100 -0.125 0.000 1.024 258 R CB 0.363 30.598 30.300 -0.108 0.000 1.184 258 R HN 0.010 nan 8.270 nan 0.000 0.492 259 D N 0.172 120.521 120.400 -0.085 0.000 2.443 259 D HA -0.074 4.577 4.640 0.017 0.000 0.239 259 D C 0.279 176.563 176.300 -0.027 0.000 1.136 259 D CA 0.034 54.014 54.000 -0.033 0.000 0.879 259 D CB 0.469 41.285 40.800 0.028 0.000 1.195 259 D HN 0.557 nan 8.370 nan 0.000 0.443 260 W N 2.481 123.759 121.300 -0.037 0.000 2.364 260 W HA -0.188 4.485 4.660 0.022 0.000 0.281 260 W C 2.436 178.958 176.519 0.004 0.000 1.219 260 W CA 0.934 58.253 57.345 -0.043 0.000 1.220 260 W CB -0.107 29.313 29.460 -0.066 0.000 1.127 260 W HN 0.624 nan 8.180 nan 0.000 0.556 261 A N -0.446 122.518 122.820 0.240 0.000 2.076 261 A HA -0.145 4.185 4.320 0.017 0.000 0.220 261 A C 1.755 179.412 177.584 0.123 0.000 1.160 261 A CA 1.239 53.379 52.037 0.173 0.000 0.653 261 A CB -0.668 18.404 19.000 0.118 0.000 0.801 261 A HN 0.371 nan 8.150 nan 0.000 0.455 262 L N -0.957 120.312 121.223 0.077 0.000 2.640 262 L HA 0.151 4.502 4.340 0.017 0.000 0.230 262 L C 0.328 177.206 176.870 0.014 0.000 1.123 262 L CA -0.098 54.759 54.840 0.027 0.000 0.900 262 L CB 0.040 42.090 42.059 -0.015 0.000 1.146 262 L HN 0.214 nan 8.230 nan 0.000 0.484 263 N N 0.325 119.054 118.700 0.049 0.000 2.389 263 N HA 0.135 4.885 4.740 0.017 0.000 0.260 263 N C 1.426 177.057 175.510 0.202 0.000 1.191 263 N CA 0.208 53.272 53.050 0.023 0.000 0.885 263 N CB 1.111 39.464 38.487 -0.224 0.000 1.162 263 N HN 0.131 nan 8.380 nan 0.000 0.512 264 G N 0.733 109.667 108.800 0.223 0.000 2.448 264 G HA2 -0.162 3.808 3.960 0.017 0.000 0.218 264 G HA3 -0.162 3.808 3.960 0.017 0.000 0.218 264 G C 1.216 176.254 174.900 0.229 0.000 1.135 264 G CA 0.402 45.679 45.100 0.295 0.000 0.784 264 G HN 0.231 nan 8.290 nan 0.000 0.543 265 N N 0.459 119.245 118.700 0.143 0.000 2.204 265 N HA 0.070 4.821 4.740 0.017 0.000 0.219 265 N C 0.393 175.969 175.510 0.109 0.000 1.151 265 N CA 0.183 53.319 53.050 0.144 0.000 0.867 265 N CB 0.672 39.215 38.487 0.095 0.000 1.043 265 N HN 0.317 nan 8.380 nan 0.000 0.516 266 T N -0.101 114.473 114.554 0.033 0.000 2.901 266 T HA 0.414 4.774 4.350 0.017 0.000 0.301 266 T C -0.012 174.596 174.700 -0.153 0.000 1.012 266 T CA -0.468 61.593 62.100 -0.065 0.000 1.135 266 T CB 1.404 70.213 68.868 -0.099 0.000 0.936 266 T HN -0.012 nan 8.240 nan 0.000 0.539 267 L N 2.557 123.603 121.223 -0.295 0.000 2.439 267 L HA 0.581 4.932 4.340 0.017 0.000 0.270 267 L C -0.044 176.620 176.870 -0.343 0.000 0.972 267 L CA -0.486 54.069 54.840 -0.475 0.000 0.836 267 L CB 2.255 43.671 42.059 -1.071 0.000 1.255 267 L HN 0.858 nan 8.230 nan 0.000 0.404 268 S N 3.569 119.144 115.700 -0.209 0.000 2.516 268 S HA 0.196 4.676 4.470 0.017 0.000 0.282 268 S C 0.801 175.337 174.600 -0.107 0.000 1.286 268 S CA -0.210 57.936 58.200 -0.089 0.000 1.066 268 S CB 0.368 63.632 63.200 0.106 0.000 0.884 268 S HN 0.736 nan 8.310 nan 0.000 0.491 269 L N 4.912 126.084 121.223 -0.084 0.000 2.221 269 L HA 0.369 4.720 4.340 0.017 0.000 0.202 269 L C 0.212 177.093 176.870 0.019 0.000 1.074 269 L CA 1.699 56.508 54.840 -0.050 0.000 0.795 269 L CB -0.272 41.756 42.059 -0.051 0.000 0.960 269 L HN 0.908 nan 8.230 nan 0.000 0.458 270 D N -3.560 116.879 120.400 0.065 0.000 2.970 270 D HA 0.082 4.732 4.640 0.017 0.000 0.344 270 D C 0.354 176.757 176.300 0.171 0.000 1.365 270 D CA -0.360 53.693 54.000 0.089 0.000 0.910 270 D CB -0.091 40.746 40.800 0.062 0.000 1.445 270 D HN -0.044 nan 8.370 nan 0.000 0.532 271 E N -0.557 119.696 120.200 0.089 0.000 2.338 271 E HA -0.054 4.306 4.350 0.017 0.000 0.197 271 E C 0.640 177.310 176.600 0.117 0.000 1.007 271 E CA 0.969 57.383 56.400 0.023 0.000 0.849 271 E CB 0.074 29.762 29.700 -0.021 0.000 0.774 271 E HN 0.446 nan 8.360 nan 0.000 0.506 272 E N -0.386 119.912 120.200 0.163 0.000 2.434 272 E HA 0.083 4.444 4.350 0.017 0.000 0.207 272 E C -0.047 176.612 176.600 0.098 0.000 0.929 272 E CA 0.344 56.831 56.400 0.144 0.000 1.001 272 E CB 1.052 30.791 29.700 0.065 0.000 1.016 272 E HN -0.084 nan 8.360 nan 0.000 0.502 273 T N 0.949 115.526 114.554 0.039 0.000 2.876 273 T HA 0.462 4.823 4.350 0.017 0.000 0.289 273 T C -0.784 173.756 174.700 -0.267 0.000 1.014 273 T CA -0.575 61.458 62.100 -0.111 0.000 0.986 273 T CB 2.540 71.375 68.868 -0.056 0.000 1.021 273 T HN -0.227 nan 8.240 nan 0.000 0.458 274 V N 3.713 123.413 119.914 -0.355 0.000 2.495 274 V HA 0.516 4.647 4.120 0.017 0.000 0.298 274 V C -0.236 175.722 176.094 -0.227 0.000 1.031 274 V CA -0.859 61.222 62.300 -0.364 0.000 0.871 274 V CB 1.657 33.211 31.823 -0.448 0.000 0.988 274 V HN 0.786 nan 8.190 nan 0.000 0.432 275 I N 3.875 124.320 120.570 -0.208 0.000 2.385 275 I HA 0.479 4.659 4.170 0.017 0.000 0.294 275 I C -0.555 175.493 176.117 -0.114 0.000 0.988 275 I CA 0.041 61.251 61.300 -0.149 0.000 1.265 275 I CB 1.600 39.518 38.000 -0.136 0.000 1.388 275 I HN 0.621 nan 8.210 nan 0.000 0.480 276 D N 4.479 124.824 120.400 -0.092 0.000 2.645 276 D HA 0.470 5.121 4.640 0.017 0.000 0.228 276 D C -1.294 174.931 176.300 -0.125 0.000 1.148 276 D CA -0.314 53.642 54.000 -0.073 0.000 0.860 276 D CB 2.553 43.298 40.800 -0.090 0.000 1.548 276 D HN 0.094 nan 8.370 nan 0.000 0.460 277 V N 4.481 124.311 119.914 -0.139 0.000 2.266 277 V HA 0.382 4.513 4.120 0.017 0.000 0.266 277 V C -2.072 173.937 176.094 -0.142 0.000 1.036 277 V CA -1.124 61.007 62.300 -0.283 0.000 0.828 277 V CB 0.806 32.283 31.823 -0.575 0.000 1.081 277 V HN 0.461 nan 8.190 nan 0.000 0.449 278 P HA 0.253 nan 4.420 nan 0.000 0.276 278 P C -0.077 177.190 177.300 -0.056 0.000 1.252 278 P CA -0.380 62.699 63.100 -0.035 0.000 0.802 278 P CB 1.245 32.935 31.700 -0.017 0.000 1.035 279 E N 1.549 121.702 120.200 -0.078 0.000 2.415 279 E HA 0.013 4.373 4.350 0.017 0.000 0.262 279 E C -1.349 175.089 176.600 -0.269 0.000 1.038 279 E CA -1.068 55.270 56.400 -0.105 0.000 0.921 279 E CB 0.136 29.811 29.700 -0.042 0.000 0.950 279 E HN 0.423 nan 8.360 nan 0.000 0.438 280 P HA 0.005 nan 4.420 nan 0.000 0.261 280 P C -0.010 177.249 177.300 -0.069 0.000 1.352 280 P CA 0.351 63.379 63.100 -0.120 0.000 0.891 280 P CB 0.098 31.726 31.700 -0.120 0.000 1.383 281 Y N 1.614 121.916 120.300 0.004 0.000 2.639 281 Y HA -0.105 4.455 4.550 0.017 0.000 0.297 281 Y C 2.045 177.913 175.900 -0.053 0.000 1.151 281 Y CA 0.772 58.844 58.100 -0.048 0.000 1.335 281 Y CB -0.981 37.299 38.460 -0.299 0.000 0.994 281 Y HN 0.223 nan 8.280 nan 0.000 0.548 282 N N -1.179 117.524 118.700 0.006 0.000 2.521 282 N HA -0.089 4.662 4.740 0.017 0.000 0.188 282 N C -0.167 175.302 175.510 -0.068 0.000 1.146 282 N CA 0.106 53.132 53.050 -0.040 0.000 0.893 282 N CB -0.117 38.293 38.487 -0.129 0.000 0.975 282 N HN 0.236 nan 8.380 nan 0.000 0.451 283 H N 0.444 119.605 119.070 0.151 0.000 2.488 283 H HA 0.147 4.712 4.556 0.016 0.000 0.322 283 H C 1.053 176.488 175.328 0.177 0.000 1.078 283 H CA -0.649 55.477 56.048 0.130 0.000 1.260 283 H CB 2.354 32.161 29.762 0.075 0.000 1.425 283 H HN -0.097 nan 8.280 nan 0.000 0.471 284 V N 2.851 122.914 119.914 0.248 0.000 2.469 284 V HA -0.260 3.870 4.120 0.017 0.000 0.251 284 V C 2.266 178.457 176.094 0.163 0.000 1.064 284 V CA 2.216 64.630 62.300 0.189 0.000 1.066 284 V CB -0.576 31.320 31.823 0.121 0.000 0.667 284 V HN 0.758 nan 8.190 nan 0.000 0.461 285 S N -0.787 115.009 115.700 0.160 0.000 2.474 285 S HA -0.091 4.390 4.470 0.017 0.000 0.235 285 S C 1.761 176.440 174.600 0.132 0.000 0.997 285 S CA 0.723 58.991 58.200 0.112 0.000 0.949 285 S CB -0.146 63.097 63.200 0.072 0.000 0.766 285 S HN 0.515 nan 8.310 nan 0.000 0.517 286 K N -0.494 120.029 120.400 0.205 0.000 2.370 286 K HA 0.301 4.632 4.320 0.017 0.000 0.194 286 K C -0.731 176.100 176.600 0.385 0.000 1.070 286 K CA 0.250 56.689 56.287 0.253 0.000 0.998 286 K CB 0.403 33.046 32.500 0.238 0.000 0.911 286 K HN 0.573 nan 8.250 nan 0.000 0.533 287 Y N 0.184 120.601 120.300 0.196 0.000 2.348 287 Y HA 0.145 4.705 4.550 0.016 0.000 0.321 287 Y C -0.333 175.643 175.900 0.128 0.000 1.163 287 Y CA -1.422 56.765 58.100 0.145 0.000 1.070 287 Y CB 0.944 39.485 38.460 0.135 0.000 1.250 287 Y HN 0.111 nan 8.280 nan 0.000 0.425 288 C N 2.799 121.821 119.300 -0.463 0.000 3.596 288 C HA 0.705 5.175 4.460 0.017 0.000 0.268 288 C C 1.700 176.447 174.990 -0.407 0.000 1.912 288 C CA 0.373 59.197 59.018 -0.323 0.000 1.721 288 C CB -0.535 27.154 27.740 -0.086 0.000 3.328 288 C HN 0.955 nan 8.230 nan 0.000 0.500 289 A N 2.013 124.354 122.820 -0.798 0.000 1.972 289 A HA 0.299 4.629 4.320 0.017 0.000 0.219 289 A C 1.227 178.787 177.584 -0.040 0.000 1.169 289 A CA 1.864 53.729 52.037 -0.287 0.000 0.635 289 A CB -0.470 18.437 19.000 -0.155 0.000 0.810 289 A HN 1.359 nan 8.150 nan 0.000 0.446 290 S N -2.892 112.657 115.700 -0.253 0.000 2.579 290 S HA 0.687 5.168 4.470 0.017 0.000 0.272 290 S C -0.397 174.247 174.600 0.073 0.000 1.141 290 S CA -0.637 57.556 58.200 -0.011 0.000 0.843 290 S CB 1.269 64.356 63.200 -0.188 0.000 1.122 290 S HN 0.201 nan 8.310 nan 0.000 0.468 291 L N 1.003 122.231 121.223 0.010 0.000 3.259 291 L HA 0.390 4.740 4.340 0.017 0.000 0.292 291 L C 2.099 178.769 176.870 -0.334 0.000 1.219 291 L CA -0.055 54.683 54.840 -0.169 0.000 1.035 291 L CB 0.020 41.999 42.059 -0.133 0.000 1.424 291 L HN 0.956 nan 8.230 nan 0.000 0.603 292 G N 0.716 109.394 108.800 -0.203 0.000 2.485 292 G HA2 -0.283 3.688 3.960 0.017 0.000 0.221 292 G HA3 -0.283 3.688 3.960 0.017 0.000 0.221 292 G C 1.357 176.012 174.900 -0.409 0.000 1.115 292 G CA 1.095 46.074 45.100 -0.202 0.000 0.751 292 G HN 0.626 nan 8.290 nan 0.000 0.567 293 H N -0.168 118.442 119.070 -0.768 0.000 2.559 293 H HA 0.180 4.746 4.556 0.017 0.000 0.273 293 H C 1.425 176.670 175.328 -0.138 0.000 1.000 293 H CA 0.899 56.600 56.048 -0.578 0.000 1.195 293 H CB 0.038 29.481 29.762 -0.532 0.000 1.368 293 H HN 0.192 nan 8.280 nan 0.000 0.592 294 K N 1.004 121.101 120.400 -0.505 0.000 2.426 294 K HA 0.266 4.596 4.320 0.017 0.000 0.193 294 K C 0.670 177.192 176.600 -0.129 0.000 1.028 294 K CA 0.335 56.449 56.287 -0.289 0.000 1.047 294 K CB 0.450 32.747 32.500 -0.338 0.000 0.821 294 K HN 0.305 nan 8.250 nan 0.000 0.513 295 A N 2.372 125.157 122.820 -0.059 0.000 2.409 295 A HA 0.194 4.525 4.320 0.017 0.000 0.267 295 A C 0.214 177.865 177.584 0.112 0.000 1.127 295 A CA -0.375 51.647 52.037 -0.025 0.000 0.795 295 A CB 0.139 19.144 19.000 0.007 0.000 1.061 295 A HN 0.128 nan 8.150 nan 0.000 0.502 296 N N 0.426 119.113 118.700 -0.023 0.000 2.379 296 N HA 0.191 4.942 4.740 0.017 0.000 0.260 296 N C -0.193 175.216 175.510 -0.169 0.000 1.254 296 N CA -0.110 52.920 53.050 -0.034 0.000 0.958 296 N CB 0.441 38.825 38.487 -0.172 0.000 1.208 296 N HN 0.865 nan 8.380 nan 0.000 0.532 297 H N -0.926 117.771 119.070 -0.622 0.000 2.505 297 H HA 0.442 5.007 4.556 0.014 0.000 0.351 297 H C -0.728 174.291 175.328 -0.516 0.000 1.151 297 H CA 0.048 55.580 56.048 -0.859 0.000 1.339 297 H CB 0.704 29.715 29.762 -1.251 0.000 1.483 297 H HN 0.329 nan 8.280 nan 0.000 0.558 298 S N 3.403 118.185 115.700 -1.529 0.000 2.535 298 S HA 0.199 4.679 4.470 0.017 0.000 0.272 298 S C -0.448 173.403 174.600 -1.249 0.000 1.149 298 S CA -0.732 56.796 58.200 -1.121 0.000 0.888 298 S CB 0.299 63.170 63.200 -0.549 0.000 1.110 298 S HN 0.608 nan 8.310 nan 0.000 0.463 299 F N 2.132 121.606 119.950 -0.792 0.000 2.811 299 F HA 0.149 4.684 4.527 0.013 0.000 0.301 299 F C 1.782 177.237 175.800 -0.575 0.000 1.151 299 F CA 0.622 58.148 58.000 -0.789 0.000 1.412 299 F CB 0.612 38.693 39.000 -1.532 0.000 1.113 299 F HN 0.666 nan 8.300 nan 0.000 0.579 300 T N -1.086 113.290 114.554 -0.298 0.000 3.585 300 T HA 0.297 4.658 4.350 0.017 0.000 0.252 300 T C -2.537 172.057 174.700 -0.177 0.000 1.382 300 T CA -1.855 60.156 62.100 -0.147 0.000 1.584 300 T CB 0.186 69.020 68.868 -0.056 0.000 0.892 300 T HN -0.196 nan 8.240 nan 0.000 0.671 301 P HA 0.254 nan 4.420 nan 0.000 0.272 301 P C -0.125 177.090 177.300 -0.142 0.000 1.223 301 P CA -0.291 62.681 63.100 -0.214 0.000 0.784 301 P CB 0.934 32.490 31.700 -0.238 0.000 0.923 302 N N 0.027 118.641 118.700 -0.143 0.000 2.236 302 N HA 0.103 4.853 4.740 0.017 0.000 0.196 302 N C -0.179 175.273 175.510 -0.096 0.000 1.114 302 N CA -0.060 52.929 53.050 -0.102 0.000 0.859 302 N CB -0.325 38.104 38.487 -0.096 0.000 0.982 302 N HN 0.228 nan 8.380 nan 0.000 0.493 303 C N 0.208 119.432 119.300 -0.128 0.000 3.154 303 C HA 0.781 5.252 4.460 0.017 0.000 0.312 303 C C -0.347 174.548 174.990 -0.157 0.000 1.349 303 C CA -1.261 57.684 59.018 -0.122 0.000 1.518 303 C CB 1.225 28.881 27.740 -0.140 0.000 1.934 303 C HN 0.439 nan 8.230 nan 0.000 0.462 304 I N -1.566 118.925 120.570 -0.131 0.000 3.074 304 I HA 0.611 4.791 4.170 0.017 0.000 0.310 304 I C -1.562 174.491 176.117 -0.106 0.000 1.153 304 I CA -0.881 60.335 61.300 -0.141 0.000 0.993 304 I CB 1.433 39.423 38.000 -0.016 0.000 1.237 304 I HN 0.620 nan 8.210 nan 0.000 0.443 305 Y N 1.189 121.527 120.300 0.062 0.000 2.304 305 Y HA 0.510 5.070 4.550 0.016 0.000 0.328 305 Y C -0.147 175.803 175.900 0.084 0.000 1.123 305 Y CA -0.008 58.132 58.100 0.066 0.000 1.218 305 Y CB 1.066 39.535 38.460 0.016 0.000 1.207 305 Y HN 0.536 nan 8.280 nan 0.000 0.495 306 D N 1.632 122.204 120.400 0.287 0.000 2.581 306 D HA 0.328 4.979 4.640 0.017 0.000 0.232 306 D C -0.755 175.704 176.300 0.265 0.000 1.143 306 D CA -0.659 53.483 54.000 0.237 0.000 0.881 306 D CB 1.607 42.544 40.800 0.227 0.000 1.500 306 D HN 0.276 nan 8.370 nan 0.000 0.458 307 M N 1.450 121.185 119.600 0.224 0.000 2.248 307 M HA 0.270 4.760 4.480 0.017 0.000 0.337 307 M C -0.412 176.086 176.300 0.329 0.000 1.121 307 M CA 0.180 55.613 55.300 0.222 0.000 1.155 307 M CB -0.128 32.559 32.600 0.146 0.000 1.514 307 M HN 0.386 nan 8.290 nan 0.000 0.452 308 F N 0.857 120.897 119.950 0.149 0.000 2.615 308 F HA 0.450 4.988 4.527 0.018 0.000 0.312 308 F C -1.194 174.645 175.800 0.065 0.000 1.119 308 F CA -0.820 57.276 58.000 0.161 0.000 0.979 308 F CB 1.341 40.522 39.000 0.302 0.000 1.266 308 F HN 0.173 nan 8.300 nan 0.000 0.444 309 V N 5.831 125.458 119.914 -0.480 0.000 2.294 309 V HA 0.256 4.386 4.120 0.017 0.000 0.272 309 V C -0.280 175.553 176.094 -0.435 0.000 1.027 309 V CA -0.497 61.553 62.300 -0.416 0.000 0.823 309 V CB 0.638 31.998 31.823 -0.772 0.000 1.030 309 V HN 0.642 nan 8.190 nan 0.000 0.457 310 H N 8.249 127.239 119.070 -0.135 0.000 2.473 310 H HA 0.339 4.906 4.556 0.018 0.000 0.327 310 H C -1.648 173.450 175.328 -0.384 0.000 1.105 310 H CA -1.930 53.986 56.048 -0.221 0.000 1.280 310 H CB 2.769 32.496 29.762 -0.059 0.000 1.450 310 H HN 0.319 nan 8.280 nan 0.000 0.492 311 P HA -0.130 nan 4.420 nan 0.000 0.220 311 P C 1.300 178.534 177.300 -0.110 0.000 1.148 311 P CA 1.119 63.926 63.100 -0.488 0.000 0.803 311 P CB 0.693 31.901 31.700 -0.821 0.000 0.782 312 R N -0.887 119.562 120.500 -0.085 0.000 2.102 312 R HA 0.130 4.480 4.340 0.017 0.000 0.208 312 R C 2.225 178.284 176.300 -0.401 0.000 1.131 312 R CA 0.452 56.373 56.100 -0.300 0.000 1.054 312 R CB -0.410 29.522 30.300 -0.614 0.000 0.954 312 R HN 0.052 nan 8.270 nan 0.000 0.465 313 F N 0.988 120.881 119.950 -0.095 0.000 2.615 313 F HA 0.268 4.806 4.527 0.018 0.000 0.297 313 F C 1.543 177.278 175.800 -0.109 0.000 1.124 313 F CA 0.315 58.181 58.000 -0.222 0.000 1.451 313 F CB 0.300 39.091 39.000 -0.348 0.000 1.103 313 F HN 0.421 nan 8.300 nan 0.000 0.569 314 G N 0.561 109.484 108.800 0.205 0.000 2.553 314 G HA2 -0.254 3.716 3.960 0.017 0.000 0.242 314 G HA3 -0.254 3.716 3.960 0.017 0.000 0.242 314 G C -2.815 172.194 174.900 0.182 0.000 1.277 314 G CA -1.093 44.177 45.100 0.283 0.000 0.910 314 G HN 0.014 nan 8.290 nan 0.000 0.576 315 P HA 0.493 nan 4.420 nan 0.000 0.275 315 P C 0.298 177.667 177.300 0.115 0.000 1.276 315 P CA 0.462 63.625 63.100 0.104 0.000 0.782 315 P CB 0.115 31.862 31.700 0.078 0.000 0.851 316 I N -0.644 120.024 120.570 0.163 0.000 3.560 316 I HA 0.629 4.809 4.170 0.017 0.000 0.308 316 I C -0.981 175.255 176.117 0.199 0.000 1.202 316 I CA -1.417 59.970 61.300 0.146 0.000 1.023 316 I CB 1.807 39.894 38.000 0.145 0.000 1.347 316 I HN -0.075 nan 8.210 nan 0.000 0.467 317 K N 0.345 120.860 120.400 0.192 0.000 2.340 317 K HA 0.709 5.039 4.320 0.017 0.000 0.244 317 K C -1.220 175.584 176.600 0.341 0.000 0.973 317 K CA -0.664 55.760 56.287 0.229 0.000 0.828 317 K CB 2.369 34.901 32.500 0.053 0.000 1.226 317 K HN 0.897 nan 8.250 nan 0.000 0.437 318 C N -0.829 118.688 119.300 0.362 0.000 2.973 318 C HA 0.706 5.176 4.460 0.017 0.000 0.329 318 C C -0.336 174.816 174.990 0.270 0.000 1.327 318 C CA -1.100 58.091 59.018 0.289 0.000 1.632 318 C CB 0.127 27.981 27.740 0.190 0.000 2.098 318 C HN 0.745 nan 8.230 nan 0.000 0.469 319 I N 1.954 122.605 120.570 0.135 0.000 2.339 319 I HA 0.509 4.689 4.170 0.017 0.000 0.290 319 I C 0.162 176.301 176.117 0.036 0.000 0.994 319 I CA -0.098 61.259 61.300 0.095 0.000 1.191 319 I CB 0.926 38.951 38.000 0.041 0.000 1.343 319 I HN 0.740 nan 8.210 nan 0.000 0.458 320 R N 4.559 125.090 120.500 0.051 0.000 2.599 320 R HA 0.470 4.820 4.340 0.017 0.000 0.295 320 R C -0.351 175.960 176.300 0.019 0.000 0.963 320 R CA -0.475 55.662 56.100 0.062 0.000 0.883 320 R CB 1.826 32.196 30.300 0.116 0.000 1.171 320 R HN 0.739 nan 8.270 nan 0.000 0.450 321 T N 1.163 115.728 114.554 0.017 0.000 2.918 321 T HA 0.171 4.531 4.350 0.017 0.000 0.302 321 T C 1.275 175.979 174.700 0.006 0.000 1.045 321 T CA -0.559 61.538 62.100 -0.005 0.000 1.114 321 T CB 0.792 69.659 68.868 -0.003 0.000 0.965 321 T HN 0.600 nan 8.240 nan 0.000 0.540 322 L N 1.131 122.348 121.223 -0.011 0.000 2.416 322 L HA 0.288 4.639 4.340 0.017 0.000 0.216 322 L C 1.531 178.403 176.870 0.003 0.000 1.098 322 L CA 0.221 55.060 54.840 -0.001 0.000 0.840 322 L CB -0.233 41.817 42.059 -0.015 0.000 0.981 322 L HN 0.803 nan 8.230 nan 0.000 0.462 323 R N -1.170 119.329 120.500 -0.003 0.000 3.014 323 R HA 0.623 4.973 4.340 0.017 0.000 0.262 323 R C -0.985 175.315 176.300 -0.000 0.000 1.066 323 R CA -0.519 55.582 56.100 0.001 0.000 0.939 323 R CB 0.774 31.072 30.300 -0.003 0.000 1.372 323 R HN -0.210 nan 8.270 nan 0.000 0.431 324 A N 0.957 123.778 122.820 0.001 0.000 2.477 324 A HA 0.485 4.815 4.320 0.017 0.000 0.246 324 A C -0.266 177.315 177.584 -0.006 0.000 1.078 324 A CA -0.172 51.866 52.037 0.002 0.000 0.770 324 A CB 0.373 19.375 19.000 0.004 0.000 1.011 324 A HN 0.350 nan 8.150 nan 0.000 0.494 325 V N 3.070 122.981 119.914 -0.005 0.000 2.789 325 V HA 0.373 4.504 4.120 0.017 0.000 0.311 325 V C -0.336 175.759 176.094 0.001 0.000 1.073 325 V CA -0.815 61.478 62.300 -0.011 0.000 0.921 325 V CB 1.920 33.729 31.823 -0.024 0.000 1.009 325 V HN 1.001 nan 8.190 nan 0.000 0.426 326 E N 1.755 121.960 120.200 0.008 0.000 2.254 326 E HA 0.653 5.014 4.350 0.017 0.000 0.261 326 E C 0.142 176.766 176.600 0.039 0.000 1.051 326 E CA -0.548 55.864 56.400 0.021 0.000 0.902 326 E CB 1.772 31.485 29.700 0.023 0.000 1.168 326 E HN 0.822 nan 8.360 nan 0.000 0.423 327 A N 1.440 124.287 122.820 0.046 0.000 2.511 327 A HA 0.092 4.422 4.320 0.017 0.000 0.242 327 A C 0.166 177.817 177.584 0.112 0.000 1.069 327 A CA 0.238 52.319 52.037 0.073 0.000 0.763 327 A CB -0.123 18.907 19.000 0.051 0.000 1.001 327 A HN 0.710 nan 8.150 nan 0.000 0.498 328 D N -0.475 120.042 120.400 0.194 0.000 3.077 328 D HA -0.150 4.501 4.640 0.017 0.000 0.212 328 D C 0.221 176.686 176.300 0.275 0.000 1.125 328 D CA 1.677 55.840 54.000 0.271 0.000 0.970 328 D CB -1.144 39.768 40.800 0.186 0.000 1.110 328 D HN 0.928 nan 8.370 nan 0.000 0.419 329 E N 1.057 121.356 120.200 0.165 0.000 2.313 329 E HA 0.225 4.585 4.350 0.017 0.000 0.276 329 E C 0.019 176.611 176.600 -0.014 0.000 1.031 329 E CA -0.389 56.064 56.400 0.088 0.000 0.857 329 E CB 0.927 30.636 29.700 0.015 0.000 1.040 329 E HN 0.147 nan 8.360 nan 0.000 0.408 330 E N 4.132 124.220 120.200 -0.187 0.000 2.360 330 E HA 0.107 4.468 4.350 0.017 0.000 0.269 330 E C -0.810 175.525 176.600 -0.441 0.000 1.022 330 E CA -0.348 55.621 56.400 -0.718 0.000 0.887 330 E CB 0.617 29.811 29.700 -0.843 0.000 0.990 330 E HN 0.454 nan 8.360 nan 0.000 0.426 331 L N 4.561 125.509 121.223 -0.459 0.000 2.292 331 L HA 0.358 4.708 4.340 0.017 0.000 0.284 331 L C 0.213 176.912 176.870 -0.285 0.000 1.065 331 L CA -0.485 54.180 54.840 -0.292 0.000 0.806 331 L CB 1.165 43.084 42.059 -0.232 0.000 1.175 331 L HN 0.659 nan 8.230 nan 0.000 0.431 332 T N 0.216 114.625 114.554 -0.243 0.000 2.906 332 T HA 0.809 5.169 4.350 0.017 0.000 0.295 332 T C -0.585 173.968 174.700 -0.245 0.000 1.061 332 T CA -0.750 61.201 62.100 -0.249 0.000 1.000 332 T CB 2.268 70.960 68.868 -0.293 0.000 1.103 332 T HN 0.195 nan 8.240 nan 0.000 0.486 333 V N 0.662 120.431 119.914 -0.242 0.000 2.925 333 V HA 0.796 4.926 4.120 0.017 0.000 0.311 333 V C 0.135 176.117 176.094 -0.187 0.000 1.104 333 V CA -1.335 60.797 62.300 -0.280 0.000 0.954 333 V CB 2.009 33.498 31.823 -0.556 0.000 1.022 333 V HN 1.350 nan 8.190 nan 0.000 0.427 334 A N 1.948 124.681 122.820 -0.145 0.000 2.347 334 A HA 0.489 4.820 4.320 0.017 0.000 0.287 334 A C 0.343 178.093 177.584 0.276 0.000 1.199 334 A CA -0.081 51.950 52.037 -0.010 0.000 0.851 334 A CB -0.180 18.813 19.000 -0.013 0.000 1.118 334 A HN 0.775 nan 8.150 nan 0.000 0.525 335 Y N 2.297 122.707 120.300 0.184 0.000 2.403 335 Y HA 0.025 4.586 4.550 0.020 0.000 0.291 335 Y C 2.163 177.885 175.900 -0.297 0.000 1.143 335 Y CA 0.715 58.694 58.100 -0.202 0.000 1.257 335 Y CB -0.742 37.237 38.460 -0.802 0.000 0.984 335 Y HN 1.073 nan 8.280 nan 0.000 0.550 336 G N -1.015 107.805 108.800 0.034 0.000 2.179 336 G HA2 -0.335 3.635 3.960 0.017 0.000 0.257 336 G HA3 -0.335 3.635 3.960 0.017 0.000 0.257 336 G C 0.195 175.165 174.900 0.116 0.000 1.010 336 G CA 0.160 45.323 45.100 0.105 0.000 0.736 336 G HN 0.468 nan 8.290 nan 0.000 0.513 349 A N 3.885 126.459 122.820 -0.411 0.000 2.566 349 A HA 0.791 5.122 4.320 0.017 0.000 0.290 349 A C -2.892 173.868 177.584 -1.375 0.000 1.071 349 A CA -1.242 50.070 52.037 -1.209 0.000 0.658 349 A CB 0.867 19.361 19.000 -0.843 0.000 1.285 349 A HN 0.364 nan 8.150 nan 0.000 0.427 350 P HA 0.382 nan 4.420 nan 0.000 0.270 350 P C 1.274 178.156 177.300 -0.697 0.000 1.227 350 P CA 0.963 63.414 63.100 -1.082 0.000 0.788 350 P CB 0.475 31.631 31.700 -0.906 0.000 0.926 351 E N 2.566 122.548 120.200 -0.363 0.000 2.038 351 E HA -0.210 4.151 4.350 0.017 0.000 0.195 351 E C 1.776 178.307 176.600 -0.115 0.000 1.000 351 E CA 2.034 58.333 56.400 -0.168 0.000 0.803 351 E CB -1.935 27.750 29.700 -0.026 0.000 0.750 351 E HN 0.805 nan 8.360 nan 0.000 0.448 352 W N -0.571 120.741 121.300 0.019 0.000 2.331 352 W HA -0.229 4.441 4.660 0.016 0.000 0.291 352 W C 2.088 178.658 176.519 0.085 0.000 1.214 352 W CA 1.165 58.540 57.345 0.050 0.000 1.228 352 W CB -0.955 28.540 29.460 0.058 0.000 1.135 352 W HN 0.385 nan 8.180 nan 0.000 0.537 353 Y N 2.341 122.049 120.300 -0.987 0.000 2.153 353 Y HA -0.192 4.368 4.550 0.017 0.000 0.289 353 Y C 2.995 178.739 175.900 -0.261 0.000 1.127 353 Y CA 2.881 60.453 58.100 -0.879 0.000 1.131 353 Y CB -0.839 36.884 38.460 -1.229 0.000 0.995 353 Y HN -0.030 nan 8.280 nan 0.000 0.505 354 Q N -0.768 118.946 119.800 -0.142 0.000 2.135 354 Q HA -0.188 4.163 4.340 0.017 0.000 0.204 354 Q C 2.257 178.220 176.000 -0.062 0.000 0.981 354 Q CA 2.001 57.757 55.803 -0.079 0.000 0.856 354 Q CB -0.329 28.368 28.738 -0.069 0.000 0.902 354 Q HN 0.391 nan 8.270 nan 0.000 0.425 355 V N 1.109 121.009 119.914 -0.023 0.000 2.307 355 V HA -0.261 3.870 4.120 0.017 0.000 0.245 355 V C 2.592 178.715 176.094 0.049 0.000 1.045 355 V CA 2.345 64.661 62.300 0.026 0.000 1.024 355 V CB -1.247 30.620 31.823 0.074 0.000 0.651 355 V HN 0.562 nan 8.190 nan 0.000 0.449 356 E N 0.116 120.372 120.200 0.094 0.000 2.110 356 E HA -0.265 4.095 4.350 0.017 0.000 0.193 356 E C 2.075 178.764 176.600 0.149 0.000 0.988 356 E CA 1.713 58.222 56.400 0.182 0.000 0.804 356 E CB -0.724 29.155 29.700 0.299 0.000 0.745 356 E HN 0.457 nan 8.360 nan 0.000 0.458 357 L N 0.789 122.005 121.223 -0.012 0.000 2.012 357 L HA -0.043 4.308 4.340 0.017 0.000 0.210 357 L C 2.811 179.577 176.870 -0.172 0.000 1.073 357 L CA 3.540 58.208 54.840 -0.287 0.000 0.748 357 L CB -0.852 41.044 42.059 -0.270 0.000 0.891 357 L HN 0.403 nan 8.230 nan 0.000 0.431 358 K N -0.448 119.902 120.400 -0.084 0.000 2.097 358 K HA 0.087 4.417 4.320 0.017 0.000 0.205 358 K C 2.163 178.735 176.600 -0.046 0.000 1.050 358 K CA 1.474 57.722 56.287 -0.065 0.000 0.938 358 K CB -1.576 30.901 32.500 -0.038 0.000 0.718 358 K HN 0.641 nan 8.250 nan 0.000 0.442 359 A N -0.397 122.424 122.820 0.003 0.000 2.015 359 A HA 0.167 4.497 4.320 0.017 0.000 0.219 359 A C 2.126 179.739 177.584 0.048 0.000 1.163 359 A CA 1.480 53.536 52.037 0.031 0.000 0.646 359 A CB -0.453 18.591 19.000 0.072 0.000 0.806 359 A HN 0.630 nan 8.150 nan 0.000 0.448 360 F N 0.633 120.498 119.950 -0.142 0.000 2.147 360 F HA -0.045 4.491 4.527 0.014 0.000 0.291 360 F C 2.290 177.973 175.800 -0.195 0.000 1.093 360 F CA 1.710 59.597 58.000 -0.189 0.000 1.263 360 F CB -0.667 38.079 39.000 -0.423 0.000 1.036 360 F HN 0.284 nan 8.300 nan 0.000 0.481 361 Q N 0.783 120.348 119.800 -0.393 0.000 2.308 361 Q HA -0.066 4.284 4.340 0.017 0.000 0.209 361 Q C 0.556 176.358 176.000 -0.331 0.000 0.985 361 Q CA 0.853 56.402 55.803 -0.425 0.000 0.881 361 Q CB -0.445 28.154 28.738 -0.232 0.000 0.917 361 Q HN 0.409 nan 8.270 nan 0.000 0.443 362 A N -0.511 122.166 122.820 -0.237 0.000 2.320 362 A HA 0.584 4.914 4.320 0.017 0.000 0.334 362 A C 0.808 178.301 177.584 -0.152 0.000 1.147 362 A CA 0.298 52.239 52.037 -0.160 0.000 0.820 362 A CB 0.520 19.465 19.000 -0.092 0.000 1.218 362 A HN 0.369 nan 8.150 nan 0.000 0.482 363 T N -2.090 112.395 114.554 -0.115 0.000 5.221 363 T HA 0.167 4.527 4.350 0.017 0.000 0.299 363 T C 0.666 175.298 174.700 -0.112 0.000 1.489 363 T CA 3.119 65.170 62.100 -0.082 0.000 2.593 363 T CB -2.533 66.312 68.868 -0.038 0.000 1.859 363 T HN 2.268 nan 8.240 nan 0.000 0.982 364 Q N 0.000 119.674 119.800 -0.210 0.000 2.315 364 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 364 Q CA 0.000 55.636 55.803 -0.277 0.000 1.022 364 Q CB 0.000 28.357 28.738 -0.635 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481