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 3bvh_1_F DATA FIRST_RESID 102 DATA SEQUENCE THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD TVQIHDITGK DATA SEQUENCE DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW TVFQKRLDGS DATA SEQUENCE VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA IPYALRVELE DATA SEQUENCE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD GFDFGDDPSD DATA SEQUENCE KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA GHLNGVYYQG DATA SEQUENCE GTYSKASTPN GYANGIIWAT WKTRWYSMKK TTMKIIPFNR LTI 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 102 T HA 0.000 nan 4.350 nan 0.000 0.228 102 T C 0.000 174.797 174.700 0.162 0.000 1.109 102 T CA 0.000 62.130 62.100 0.050 0.000 1.349 102 T CB 0.000 68.906 68.868 0.063 0.000 0.612 103 H N 1.094 120.166 119.070 0.003 0.000 2.333 103 H HA 0.024 4.562 4.556 -0.031 0.000 0.302 103 H C 1.835 177.170 175.328 0.012 0.000 1.075 103 H CA 1.318 57.371 56.048 0.007 0.000 1.348 103 H CB 0.154 29.919 29.762 0.005 0.000 1.393 103 H HN 0.181 nan 8.280 nan 0.000 0.509 104 D N 0.312 120.797 120.400 0.142 0.000 2.378 104 D HA -0.081 4.540 4.640 -0.031 0.000 0.227 104 D C 1.859 178.197 176.300 0.063 0.000 1.012 104 D CA 0.796 54.845 54.000 0.081 0.000 0.905 104 D CB 0.241 41.072 40.800 0.051 0.000 0.895 104 D HN 0.334 nan 8.370 nan 0.000 0.532 105 S N -1.626 114.114 115.700 0.067 0.000 2.517 105 S HA -0.073 4.379 4.470 -0.031 0.000 0.228 105 S C 2.002 176.640 174.600 0.064 0.000 1.060 105 S CA 0.523 58.755 58.200 0.052 0.000 0.937 105 S CB -0.435 62.786 63.200 0.035 0.000 0.840 105 S HN 0.186 nan 8.310 nan 0.000 0.546 106 S N 1.614 117.354 115.700 0.066 0.000 2.489 106 S HA 0.207 4.659 4.470 -0.031 0.000 0.228 106 S C 1.690 176.364 174.600 0.122 0.000 0.995 106 S CA 0.140 58.388 58.200 0.079 0.000 0.934 106 S CB -0.637 62.588 63.200 0.042 0.000 0.771 106 S HN 0.422 nan 8.310 nan 0.000 0.522 107 I N 1.938 122.559 120.570 0.085 0.000 2.756 107 I HA 0.080 4.231 4.170 -0.031 0.000 0.262 107 I C 2.184 178.343 176.117 0.070 0.000 1.225 107 I CA 0.782 62.120 61.300 0.064 0.000 1.472 107 I CB -0.518 37.508 38.000 0.043 0.000 1.094 107 I HN 0.334 nan 8.210 nan 0.000 0.454 108 R N -1.180 119.376 120.500 0.093 0.000 2.317 108 R HA -0.126 4.196 4.340 -0.031 0.000 0.208 108 R C 1.853 178.232 176.300 0.131 0.000 0.914 108 R CA 0.268 56.420 56.100 0.088 0.000 1.060 108 R CB 0.035 30.381 30.300 0.077 0.000 1.015 108 R HN 0.312 nan 8.270 nan 0.000 0.498 109 Y N 0.175 120.486 120.300 0.019 0.000 2.301 109 Y HA 0.104 4.641 4.550 -0.020 0.000 0.295 109 Y C 1.365 177.283 175.900 0.029 0.000 1.126 109 Y CA 0.853 58.966 58.100 0.022 0.000 1.154 109 Y CB 0.085 38.555 38.460 0.018 0.000 1.075 109 Y HN -0.063 nan 8.280 nan 0.000 0.534 110 L N 0.548 121.799 121.223 0.047 0.000 2.642 110 L HA -0.177 4.144 4.340 -0.031 0.000 0.236 110 L C 1.568 178.409 176.870 -0.047 0.000 1.169 110 L CA 1.128 55.944 54.840 -0.039 0.000 0.851 110 L CB -0.489 41.584 42.059 0.024 0.000 0.968 110 L HN 0.425 nan 8.230 nan 0.000 0.453 111 Q N -0.554 119.228 119.800 -0.030 0.000 2.394 111 Q HA -0.031 4.290 4.340 -0.031 0.000 0.218 111 Q C 1.784 177.796 176.000 0.020 0.000 0.907 111 Q CA 0.275 56.089 55.803 0.017 0.000 0.919 111 Q CB 0.302 29.052 28.738 0.019 0.000 1.051 111 Q HN 0.502 nan 8.270 nan 0.000 0.538 112 E N 1.189 121.353 120.200 -0.061 0.000 2.150 112 E HA -0.129 4.202 4.350 -0.031 0.000 0.193 112 E C 1.919 178.446 176.600 -0.121 0.000 0.985 112 E CA 1.107 57.461 56.400 -0.077 0.000 0.814 112 E CB -0.021 29.632 29.700 -0.078 0.000 0.752 112 E HN 0.490 nan 8.360 nan 0.000 0.466 113 I N -2.041 118.405 120.570 -0.207 0.000 3.603 113 I HA 0.011 4.162 4.170 -0.031 0.000 0.297 113 I C 2.099 178.176 176.117 -0.066 0.000 1.269 113 I CA 0.244 61.439 61.300 -0.174 0.000 1.361 113 I CB -0.135 37.700 38.000 -0.276 0.000 1.063 113 I HN -0.054 nan 8.210 nan 0.000 0.448 114 Y N 2.809 123.037 120.300 -0.121 0.000 2.206 114 Y HA 0.006 4.550 4.550 -0.011 0.000 0.292 114 Y C 1.966 177.831 175.900 -0.058 0.000 1.123 114 Y CA 1.694 59.748 58.100 -0.077 0.000 1.142 114 Y CB -0.479 37.943 38.460 -0.063 0.000 1.006 114 Y HN 0.155 nan 8.280 nan 0.000 0.518 115 N N -0.853 117.799 118.700 -0.079 0.000 2.512 115 N HA -0.132 4.590 4.740 -0.031 0.000 0.183 115 N C 1.788 177.210 175.510 -0.147 0.000 1.073 115 N CA 0.750 53.716 53.050 -0.141 0.000 0.911 115 N CB -0.065 38.421 38.487 -0.001 0.000 0.964 115 N HN 0.244 nan 8.380 nan 0.000 0.447 116 S N 0.752 116.376 115.700 -0.126 0.000 2.404 116 S HA 0.054 4.506 4.470 -0.031 0.000 0.223 116 S C 1.558 176.084 174.600 -0.124 0.000 1.040 116 S CA 0.650 58.788 58.200 -0.102 0.000 0.957 116 S CB -0.079 63.072 63.200 -0.082 0.000 0.826 116 S HN 0.282 nan 8.310 nan 0.000 0.491 117 N N 1.383 119.989 118.700 -0.157 0.000 2.025 117 N HA -0.113 4.608 4.740 -0.031 0.000 0.194 117 N C 1.505 176.907 175.510 -0.181 0.000 1.044 117 N CA 1.458 54.417 53.050 -0.152 0.000 0.851 117 N CB -0.260 38.137 38.487 -0.150 0.000 1.036 117 N HN 0.370 nan 8.380 nan 0.000 0.422 118 N N 1.073 119.596 118.700 -0.295 0.000 2.137 118 N HA -0.215 4.507 4.740 -0.031 0.000 0.190 118 N C 1.762 177.179 175.510 -0.155 0.000 1.017 118 N CA 1.065 53.962 53.050 -0.255 0.000 0.859 118 N CB -0.454 37.815 38.487 -0.363 0.000 1.002 118 N HN 0.325 nan 8.380 nan 0.000 0.428 119 Q N 1.425 121.141 119.800 -0.139 0.000 2.135 119 Q HA -0.061 4.261 4.340 -0.031 0.000 0.204 119 Q C 1.570 177.527 176.000 -0.071 0.000 0.981 119 Q CA 1.635 57.384 55.803 -0.090 0.000 0.856 119 Q CB 0.001 28.693 28.738 -0.075 0.000 0.902 119 Q HN 0.329 nan 8.270 nan 0.000 0.425 120 K N -0.374 119.981 120.400 -0.074 0.000 2.062 120 K HA -0.002 4.299 4.320 -0.031 0.000 0.205 120 K C 2.017 178.586 176.600 -0.052 0.000 1.051 120 K CA 1.340 57.594 56.287 -0.055 0.000 0.941 120 K CB -0.129 32.340 32.500 -0.052 0.000 0.719 120 K HN 0.258 nan 8.250 nan 0.000 0.440 121 I N 0.949 121.480 120.570 -0.065 0.000 2.567 121 I HA -0.227 3.925 4.170 -0.031 0.000 0.257 121 I C 1.998 178.087 176.117 -0.047 0.000 1.184 121 I CA 0.785 62.052 61.300 -0.055 0.000 1.451 121 I CB -0.205 37.754 38.000 -0.067 0.000 1.089 121 I HN -0.054 nan 8.210 nan 0.000 0.441 122 V N 1.023 120.906 119.914 -0.051 0.000 2.488 122 V HA -0.199 3.903 4.120 -0.031 0.000 0.246 122 V C 1.965 178.040 176.094 -0.031 0.000 1.046 122 V CA 1.874 64.150 62.300 -0.041 0.000 1.053 122 V CB -0.666 31.131 31.823 -0.043 0.000 0.679 122 V HN 0.490 nan 8.190 nan 0.000 0.458 123 N N -0.062 118.619 118.700 -0.032 0.000 2.300 123 N HA -0.106 4.615 4.740 -0.031 0.000 0.179 123 N C 1.769 177.266 175.510 -0.022 0.000 1.016 123 N CA 0.834 53.870 53.050 -0.025 0.000 0.876 123 N CB -0.034 38.438 38.487 -0.024 0.000 0.979 123 N HN 0.295 nan 8.380 nan 0.000 0.432 124 L N 2.281 123.489 121.223 -0.025 0.000 2.046 124 L HA -0.118 4.203 4.340 -0.031 0.000 0.208 124 L C 1.857 178.716 176.870 -0.018 0.000 1.077 124 L CA 1.748 56.576 54.840 -0.021 0.000 0.747 124 L CB -0.309 41.736 42.059 -0.023 0.000 0.896 124 L HN -0.048 nan 8.230 nan 0.000 0.432 125 K N -0.553 119.835 120.400 -0.020 0.000 2.147 125 K HA -0.167 4.135 4.320 -0.031 0.000 0.205 125 K C 1.942 178.533 176.600 -0.014 0.000 1.049 125 K CA 1.633 57.910 56.287 -0.017 0.000 0.936 125 K CB -0.095 32.394 32.500 -0.018 0.000 0.722 125 K HN 0.505 nan 8.250 nan 0.000 0.446 126 E N 0.733 120.924 120.200 -0.015 0.000 2.072 126 E HA -0.144 4.188 4.350 -0.031 0.000 0.190 126 E C 1.914 178.507 176.600 -0.011 0.000 0.982 126 E CA 0.852 57.244 56.400 -0.013 0.000 0.803 126 E CB 0.103 29.795 29.700 -0.014 0.000 0.755 126 E HN 0.148 nan 8.360 nan 0.000 0.453 127 K N 0.749 121.142 120.400 -0.012 0.000 2.209 127 K HA -0.111 4.191 4.320 -0.031 0.000 0.204 127 K C 1.936 178.530 176.600 -0.009 0.000 1.048 127 K CA 0.677 56.958 56.287 -0.010 0.000 0.940 127 K CB 0.180 32.674 32.500 -0.011 0.000 0.729 127 K HN -0.027 nan 8.250 nan 0.000 0.451 128 V N 0.788 120.696 119.914 -0.010 0.000 2.515 128 V HA -0.187 3.914 4.120 -0.031 0.000 0.250 128 V C 2.249 178.338 176.094 -0.008 0.000 1.058 128 V CA 1.813 64.108 62.300 -0.009 0.000 1.064 128 V CB -0.321 31.496 31.823 -0.009 0.000 0.675 128 V HN 0.404 nan 8.190 nan 0.000 0.461 129 A N -0.460 122.355 122.820 -0.008 0.000 1.930 129 A HA -0.233 4.069 4.320 -0.031 0.000 0.217 129 A C 2.148 179.728 177.584 -0.007 0.000 1.175 129 A CA 1.512 53.544 52.037 -0.007 0.000 0.627 129 A CB -0.380 18.615 19.000 -0.008 0.000 0.815 129 A HN 0.613 nan 8.150 nan 0.000 0.443 130 Q N -0.999 118.797 119.800 -0.007 0.000 2.291 130 Q HA -0.069 4.253 4.340 -0.031 0.000 0.205 130 Q C 1.923 177.920 176.000 -0.006 0.000 0.970 130 Q CA 1.134 56.933 55.803 -0.007 0.000 0.876 130 Q CB -0.266 28.468 28.738 -0.007 0.000 0.935 130 Q HN 0.597 nan 8.270 nan 0.000 0.455 131 L N 0.870 122.090 121.223 -0.006 0.000 2.072 131 L HA -0.112 4.210 4.340 -0.031 0.000 0.205 131 L C 2.186 179.053 176.870 -0.006 0.000 1.079 131 L CA 1.780 56.616 54.840 -0.006 0.000 0.752 131 L CB -0.333 41.722 42.059 -0.006 0.000 0.906 131 L HN 0.134 nan 8.230 nan 0.000 0.436 132 E N -0.182 120.015 120.200 -0.006 0.000 2.070 132 E HA -0.275 4.057 4.350 -0.031 0.000 0.197 132 E C 1.979 178.576 176.600 -0.005 0.000 1.004 132 E CA 1.342 57.739 56.400 -0.005 0.000 0.805 132 E CB -0.247 29.450 29.700 -0.005 0.000 0.744 132 E HN 0.608 nan 8.360 nan 0.000 0.451 133 A N 0.222 123.039 122.820 -0.005 0.000 2.225 133 A HA -0.129 4.172 4.320 -0.031 0.000 0.215 133 A C 1.786 179.367 177.584 -0.005 0.000 1.164 133 A CA 0.899 52.933 52.037 -0.005 0.000 0.710 133 A CB -0.065 18.932 19.000 -0.005 0.000 0.780 133 A HN 0.241 nan 8.150 nan 0.000 0.473 134 Q N -1.829 117.967 119.800 -0.005 0.000 2.319 134 Q HA 0.120 4.441 4.340 -0.031 0.000 0.209 134 Q C 0.294 176.291 176.000 -0.005 0.000 0.884 134 Q CA 0.387 56.187 55.803 -0.005 0.000 0.938 134 Q CB 0.268 29.003 28.738 -0.005 0.000 1.098 134 Q HN 0.622 nan 8.270 nan 0.000 0.517 135 C N 1.672 120.969 119.300 -0.005 0.000 2.513 135 C HA 0.323 4.764 4.460 -0.031 0.000 0.281 135 C C 1.447 176.434 174.990 -0.005 0.000 1.501 135 C CA -0.522 58.493 59.018 -0.005 0.000 1.749 135 C CB -0.158 27.579 27.740 -0.005 0.000 2.955 135 C HN 0.296 nan 8.230 nan 0.000 0.532 136 Q N 0.460 120.257 119.800 -0.005 0.000 2.390 136 Q HA 0.135 4.456 4.340 -0.031 0.000 0.216 136 Q C 0.726 176.723 176.000 -0.005 0.000 0.916 136 Q CA 0.649 56.449 55.803 -0.005 0.000 0.911 136 Q CB 0.094 28.829 28.738 -0.005 0.000 1.035 136 Q HN 0.644 nan 8.270 nan 0.000 0.541 137 E N 2.679 122.875 120.200 -0.006 0.000 2.398 137 E HA 0.175 4.506 4.350 -0.031 0.000 0.263 137 E C -1.885 174.711 176.600 -0.007 0.000 1.046 137 E CA -1.099 55.297 56.400 -0.007 0.000 0.908 137 E CB -0.138 29.557 29.700 -0.008 0.000 0.963 137 E HN 0.110 nan 8.360 nan 0.000 0.431 138 P HA 0.209 nan 4.420 nan 0.000 0.284 138 P C -0.548 176.747 177.300 -0.009 0.000 1.292 138 P CA -0.648 62.448 63.100 -0.007 0.000 0.800 138 P CB 0.562 32.258 31.700 -0.007 0.000 1.188 139 C N 1.067 120.361 119.300 -0.009 0.000 2.644 139 C HA 0.178 4.619 4.460 -0.031 0.000 0.417 139 C C 0.726 175.708 174.990 -0.013 0.000 1.304 139 C CA -0.469 58.543 59.018 -0.010 0.000 2.035 139 C CB -0.905 26.828 27.740 -0.010 0.000 2.673 139 C HN 0.341 nan 8.230 nan 0.000 0.602 140 K N 2.599 122.990 120.400 -0.014 0.000 2.368 140 K HA 0.146 4.448 4.320 -0.031 0.000 0.282 140 K C -0.106 176.482 176.600 -0.021 0.000 1.035 140 K CA 0.227 56.503 56.287 -0.018 0.000 0.973 140 K CB 0.409 32.898 32.500 -0.019 0.000 0.957 140 K HN 0.663 nan 8.250 nan 0.000 0.474 141 D N 1.640 122.025 120.400 -0.025 0.000 2.249 141 D HA 0.028 4.649 4.640 -0.031 0.000 0.246 141 D C 1.023 177.302 176.300 -0.035 0.000 1.114 141 D CA -0.113 53.870 54.000 -0.028 0.000 0.854 141 D CB 1.236 42.019 40.800 -0.028 0.000 1.132 141 D HN 0.571 nan 8.370 nan 0.000 0.461 142 T N 0.415 114.950 114.554 -0.033 0.000 2.821 142 T HA -0.109 4.223 4.350 -0.031 0.000 0.267 142 T C 1.273 175.945 174.700 -0.047 0.000 1.046 142 T CA 0.560 62.639 62.100 -0.036 0.000 1.139 142 T CB -0.211 68.640 68.868 -0.028 0.000 0.871 142 T HN 0.201 nan 8.240 nan 0.000 0.454 143 V N 3.494 123.379 119.914 -0.048 0.000 2.432 143 V HA 0.498 4.600 4.120 -0.031 0.000 0.271 143 V C -0.782 175.262 176.094 -0.084 0.000 1.046 143 V CA -0.797 61.466 62.300 -0.061 0.000 0.945 143 V CB 0.410 32.204 31.823 -0.048 0.000 0.992 143 V HN 0.773 nan 8.190 nan 0.000 0.471 144 Q N 5.713 125.435 119.800 -0.130 0.000 2.315 144 Q HA 0.618 4.939 4.340 -0.031 0.000 0.273 144 Q C -1.203 174.637 176.000 -0.267 0.000 1.053 144 Q CA -0.989 54.715 55.803 -0.164 0.000 0.817 144 Q CB 2.265 30.910 28.738 -0.154 0.000 1.326 144 Q HN 0.702 nan 8.270 nan 0.000 0.423 145 I N 2.596 123.028 120.570 -0.230 0.000 2.529 145 I HA 0.135 4.287 4.170 -0.031 0.000 0.284 145 I C 0.178 176.093 176.117 -0.336 0.000 1.082 145 I CA -0.375 60.753 61.300 -0.286 0.000 1.406 145 I CB 0.323 38.206 38.000 -0.195 0.000 1.405 145 I HN 0.620 nan 8.210 nan 0.000 0.548 146 H N 3.709 122.534 119.070 -0.408 0.000 2.671 146 H HA 0.040 4.578 4.556 -0.031 0.000 0.372 146 H C 0.314 175.565 175.328 -0.129 0.000 1.227 146 H CA 0.028 55.851 56.048 -0.376 0.000 1.426 146 H CB 0.762 30.014 29.762 -0.850 0.000 1.480 146 H HN 0.534 nan 8.280 nan 0.000 0.611 147 D N 0.825 121.289 120.400 0.106 0.000 2.106 147 D HA -0.037 4.584 4.640 -0.031 0.000 0.203 147 D C 0.539 176.933 176.300 0.158 0.000 0.977 147 D CA 0.689 54.758 54.000 0.114 0.000 0.844 147 D CB -0.069 40.779 40.800 0.080 0.000 1.002 147 D HN 0.377 nan 8.370 nan 0.000 0.461 148 I N 0.815 121.498 120.570 0.188 0.000 2.845 148 I HA -0.057 4.095 4.170 -0.031 0.000 0.296 148 I C 0.912 177.153 176.117 0.206 0.000 1.216 148 I CA 0.693 62.094 61.300 0.169 0.000 1.438 148 I CB 0.306 38.393 38.000 0.145 0.000 1.342 148 I HN -0.050 nan 8.210 nan 0.000 0.577 149 T N 3.398 118.019 114.554 0.111 0.000 2.865 149 T HA 0.833 5.164 4.350 -0.031 0.000 0.294 149 T C -0.368 174.339 174.700 0.012 0.000 1.119 149 T CA -0.008 62.145 62.100 0.088 0.000 1.007 149 T CB 1.933 70.855 68.868 0.091 0.000 1.225 149 T HN 0.931 nan 8.240 nan 0.000 0.515 150 G N 1.274 110.062 108.800 -0.021 0.000 2.494 150 G HA2 0.379 4.320 3.960 -0.031 0.000 0.308 150 G HA3 0.379 4.320 3.960 -0.031 0.000 0.308 150 G C -0.250 174.613 174.900 -0.062 0.000 1.263 150 G CA -0.434 44.639 45.100 -0.045 0.000 0.840 150 G HN 0.561 nan 8.290 nan 0.000 0.479 151 K N -0.058 120.311 120.400 -0.052 0.000 2.116 151 K HA 0.162 4.463 4.320 -0.031 0.000 0.203 151 K C 0.339 176.911 176.600 -0.047 0.000 1.052 151 K CA 1.800 58.062 56.287 -0.042 0.000 0.952 151 K CB -0.068 32.429 32.500 -0.006 0.000 0.729 151 K HN 0.753 nan 8.250 nan 0.000 0.446 152 D N -3.295 117.079 120.400 -0.042 0.000 2.692 152 D HA 0.103 4.724 4.640 -0.031 0.000 0.303 152 D C 0.589 176.839 176.300 -0.084 0.000 1.278 152 D CA -0.687 53.295 54.000 -0.030 0.000 0.852 152 D CB 0.215 41.065 40.800 0.084 0.000 1.375 152 D HN -0.196 nan 8.370 nan 0.000 0.453 153 c N -0.826 117.719 118.600 -0.091 0.000 2.411 153 c HA -0.102 4.449 4.570 -0.031 0.000 0.279 153 c C 2.342 176.315 174.090 -0.194 0.000 1.288 153 c CA 1.322 57.539 56.329 -0.187 0.000 1.764 153 c CB -1.030 41.392 42.510 -0.146 0.000 1.974 153 c HN 0.676 nan 8.230 nan 0.000 0.498 154 Q N 1.459 121.174 119.800 -0.143 0.000 2.119 154 Q HA -0.140 4.182 4.340 -0.031 0.000 0.201 154 Q C 1.667 177.578 176.000 -0.149 0.000 0.972 154 Q CA 2.033 57.734 55.803 -0.171 0.000 0.847 154 Q CB -0.583 28.045 28.738 -0.184 0.000 0.903 154 Q HN 0.654 nan 8.270 nan 0.000 0.433 155 D N -0.669 119.660 120.400 -0.118 0.000 2.144 155 D HA -0.097 4.524 4.640 -0.031 0.000 0.200 155 D C 1.675 177.907 176.300 -0.113 0.000 0.978 155 D CA 1.050 54.991 54.000 -0.099 0.000 0.833 155 D CB -0.078 40.680 40.800 -0.070 0.000 0.961 155 D HN 0.419 nan 8.370 nan 0.000 0.470 156 I N 0.185 120.662 120.570 -0.154 0.000 2.353 156 I HA -0.156 3.995 4.170 -0.031 0.000 0.248 156 I C 2.366 178.365 176.117 -0.196 0.000 1.119 156 I CA 0.900 62.089 61.300 -0.186 0.000 1.417 156 I CB -0.241 37.567 38.000 -0.319 0.000 1.078 156 I HN 0.020 nan 8.210 nan 0.000 0.421 157 A N 0.817 123.509 122.820 -0.214 0.000 2.015 157 A HA -0.154 4.148 4.320 -0.031 0.000 0.219 157 A C 1.950 179.460 177.584 -0.125 0.000 1.163 157 A CA 1.394 53.323 52.037 -0.180 0.000 0.646 157 A CB -0.504 18.387 19.000 -0.182 0.000 0.806 157 A HN 0.381 nan 8.150 nan 0.000 0.448 158 N N 0.229 118.860 118.700 -0.115 0.000 2.309 158 N HA -0.076 4.646 4.740 -0.031 0.000 0.182 158 N C 1.259 176.727 175.510 -0.069 0.000 1.018 158 N CA 1.061 54.058 53.050 -0.088 0.000 0.876 158 N CB -0.200 38.236 38.487 -0.085 0.000 0.972 158 N HN 0.561 nan 8.380 nan 0.000 0.434 159 K N -0.588 119.771 120.400 -0.068 0.000 2.459 159 K HA 0.145 4.446 4.320 -0.031 0.000 0.193 159 K C 0.964 177.542 176.600 -0.037 0.000 1.030 159 K CA 0.551 56.811 56.287 -0.045 0.000 1.026 159 K CB 0.566 33.044 32.500 -0.036 0.000 0.809 159 K HN 0.248 nan 8.250 nan 0.000 0.504 160 G N 0.822 109.592 108.800 -0.050 0.000 2.545 160 G HA2 -0.194 3.748 3.960 -0.031 0.000 0.195 160 G HA3 -0.194 3.748 3.960 -0.031 0.000 0.195 160 G C 0.180 175.055 174.900 -0.042 0.000 1.009 160 G CA -0.310 44.768 45.100 -0.037 0.000 0.703 160 G HN 0.369 nan 8.290 nan 0.000 0.479 161 A N 0.500 123.286 122.820 -0.056 0.000 2.598 161 A HA 0.467 4.769 4.320 -0.031 0.000 0.239 161 A C 1.214 178.745 177.584 -0.088 0.000 1.032 161 A CA 2.056 54.053 52.037 -0.067 0.000 0.760 161 A CB 0.436 19.337 19.000 -0.165 0.000 0.946 161 A HN 0.831 nan 8.150 nan 0.000 0.512 162 K N 0.800 121.166 120.400 -0.057 0.000 2.436 162 K HA 0.083 4.384 4.320 -0.031 0.000 0.198 162 K C 0.695 177.273 176.600 -0.037 0.000 1.174 162 K CA 1.140 57.400 56.287 -0.046 0.000 0.951 162 K CB 0.231 32.719 32.500 -0.020 0.000 1.040 162 K HN 0.887 nan 8.250 nan 0.000 0.536 163 Q N -0.006 119.773 119.800 -0.035 0.000 2.226 163 Q HA 0.556 4.878 4.340 -0.031 0.000 0.256 163 Q C -0.746 175.254 176.000 -0.001 0.000 0.962 163 Q CA -0.860 54.940 55.803 -0.006 0.000 0.887 163 Q CB 1.822 30.581 28.738 0.036 0.000 1.282 163 Q HN -0.111 nan 8.270 nan 0.000 0.449 164 S N 0.249 115.965 115.700 0.025 0.000 2.592 164 S HA 0.757 5.208 4.470 -0.031 0.000 0.271 164 S C 0.105 174.747 174.600 0.070 0.000 1.326 164 S CA 0.282 58.470 58.200 -0.019 0.000 1.024 164 S CB 1.006 64.221 63.200 0.025 0.000 0.921 164 S HN 0.908 nan 8.310 nan 0.000 0.527 165 G N 0.703 109.480 108.800 -0.038 0.000 2.404 165 G HA2 0.243 4.184 3.960 -0.031 0.000 0.253 165 G HA3 0.243 4.184 3.960 -0.031 0.000 0.253 165 G C -1.953 172.989 174.900 0.070 0.000 1.253 165 G CA -1.023 44.151 45.100 0.125 0.000 0.917 165 G HN 0.598 nan 8.290 nan 0.000 0.480 166 L N 0.524 121.745 121.223 -0.004 0.000 2.307 166 L HA 0.751 5.072 4.340 -0.031 0.000 0.282 166 L C -0.875 175.824 176.870 -0.285 0.000 1.051 166 L CA -0.639 54.151 54.840 -0.084 0.000 0.804 166 L CB 1.201 43.167 42.059 -0.155 0.000 1.197 166 L HN 0.562 nan 8.230 nan 0.000 0.431 167 Y N 1.182 121.371 120.300 -0.185 0.000 2.625 167 Y HA 0.494 5.026 4.550 -0.031 0.000 0.338 167 Y C -0.666 175.065 175.900 -0.282 0.000 1.123 167 Y CA -0.814 57.188 58.100 -0.163 0.000 1.046 167 Y CB 1.754 40.156 38.460 -0.097 0.000 1.299 167 Y HN 0.202 nan 8.280 nan 0.000 0.464 168 F N 2.935 122.945 119.950 0.098 0.000 2.421 168 F HA 0.672 5.180 4.527 -0.031 0.000 0.337 168 F C 0.183 175.918 175.800 -0.108 0.000 1.105 168 F CA -1.002 56.981 58.000 -0.029 0.000 1.049 168 F CB 1.183 40.166 39.000 -0.028 0.000 1.139 168 F HN 0.300 nan 8.300 nan 0.000 0.479 169 I N -0.000 120.511 120.570 -0.098 0.000 3.002 169 I HA 0.671 4.822 4.170 -0.031 0.000 0.310 169 I C -1.268 174.612 176.117 -0.395 0.000 1.087 169 I CA -1.083 60.066 61.300 -0.251 0.000 1.017 169 I CB 2.531 40.323 38.000 -0.348 0.000 1.226 169 I HN 0.531 nan 8.210 nan 0.000 0.443 170 K N 3.713 123.955 120.400 -0.265 0.000 2.803 170 K HA 0.497 4.798 4.320 -0.031 0.000 0.229 170 K C -2.828 173.721 176.600 -0.086 0.000 1.084 170 K CA -1.387 54.793 56.287 -0.179 0.000 1.063 170 K CB 1.477 33.928 32.500 -0.081 0.000 1.254 170 K HN 0.373 nan 8.250 nan 0.000 0.551 171 P HA -0.057 nan 4.420 nan 0.000 0.267 171 P C 0.880 178.190 177.300 0.017 0.000 1.201 171 P CA -0.024 63.084 63.100 0.013 0.000 0.775 171 P CB 0.677 32.420 31.700 0.073 0.000 0.854 172 L N 1.864 123.094 121.223 0.012 0.000 1.991 172 L HA -0.261 4.060 4.340 -0.031 0.000 0.221 172 L C 1.699 178.575 176.870 0.011 0.000 1.079 172 L CA 2.014 56.859 54.840 0.008 0.000 0.778 172 L CB -0.789 41.275 42.059 0.009 0.000 0.893 172 L HN 0.440 nan 8.230 nan 0.000 0.437 173 K N -0.053 120.352 120.400 0.007 0.000 2.476 173 K HA 0.267 4.569 4.320 -0.031 0.000 0.196 173 K C 0.367 176.982 176.600 0.026 0.000 1.025 173 K CA -0.179 56.113 56.287 0.008 0.000 1.138 173 K CB 0.133 32.627 32.500 -0.010 0.000 0.860 173 K HN 0.230 nan 8.250 nan 0.000 0.515 174 A N 1.288 124.139 122.820 0.051 0.000 2.354 174 A HA 0.168 4.469 4.320 -0.031 0.000 0.269 174 A C 0.544 178.175 177.584 0.079 0.000 1.109 174 A CA -0.652 51.443 52.037 0.097 0.000 0.800 174 A CB 0.399 19.520 19.000 0.201 0.000 1.045 174 A HN 0.095 nan 8.150 nan 0.000 0.489 175 N N 0.631 119.378 118.700 0.078 0.000 2.047 175 N HA -0.070 4.651 4.740 -0.031 0.000 0.193 175 N C 0.238 175.784 175.510 0.061 0.000 1.055 175 N CA 1.320 54.404 53.050 0.057 0.000 0.847 175 N CB -0.353 38.163 38.487 0.048 0.000 1.038 175 N HN 0.803 nan 8.380 nan 0.000 0.427 176 Q N 0.322 120.176 119.800 0.089 0.000 2.297 176 Q HA 0.300 4.622 4.340 -0.031 0.000 0.268 176 Q C -0.489 175.607 176.000 0.160 0.000 1.045 176 Q CA -0.662 55.191 55.803 0.083 0.000 0.861 176 Q CB 1.744 30.520 28.738 0.064 0.000 1.344 176 Q HN 0.244 nan 8.270 nan 0.000 0.452 177 Q N 0.790 120.636 119.800 0.076 0.000 2.492 177 Q HA 0.479 4.801 4.340 -0.031 0.000 0.238 177 Q C -0.805 175.344 176.000 0.249 0.000 1.045 177 Q CA -0.214 55.618 55.803 0.049 0.000 0.934 177 Q CB 0.302 28.999 28.738 -0.067 0.000 1.276 177 Q HN 0.552 nan 8.270 nan 0.000 0.521 178 F N -1.836 118.231 119.950 0.196 0.000 2.626 178 F HA 0.578 5.087 4.527 -0.031 0.000 0.311 178 F C -1.586 174.375 175.800 0.268 0.000 1.088 178 F CA -1.783 56.357 58.000 0.233 0.000 0.949 178 F CB 0.772 39.823 39.000 0.085 0.000 1.322 178 F HN 0.470 nan 8.300 nan 0.000 0.461 179 L N 3.349 124.760 121.223 0.312 0.000 2.349 179 L HA 0.786 5.108 4.340 -0.031 0.000 0.275 179 L C -0.400 176.474 176.870 0.006 0.000 1.115 179 L CA -0.373 54.400 54.840 -0.113 0.000 0.820 179 L CB 1.307 43.173 42.059 -0.321 0.000 1.135 179 L HN 0.808 nan 8.230 nan 0.000 0.445 180 V N 2.100 121.979 119.914 -0.058 0.000 3.188 180 V HA 0.491 4.592 4.120 -0.031 0.000 0.305 180 V C -1.470 174.640 176.094 0.027 0.000 1.232 180 V CA -1.054 61.253 62.300 0.012 0.000 1.043 180 V CB 1.450 33.326 31.823 0.088 0.000 1.068 180 V HN 0.676 nan 8.190 nan 0.000 0.439 181 Y N 1.432 121.705 120.300 -0.045 0.000 2.367 181 Y HA 0.718 5.249 4.550 -0.031 0.000 0.342 181 Y C -0.041 175.924 175.900 0.108 0.000 0.979 181 Y CA -0.610 57.505 58.100 0.025 0.000 1.161 181 Y CB 0.819 39.275 38.460 -0.007 0.000 1.155 181 Y HN 0.964 nan 8.280 nan 0.000 0.503 182 c N 5.943 124.235 118.600 -0.513 0.000 2.365 182 c HA 0.372 4.924 4.570 -0.031 0.000 0.351 182 c C -0.082 173.646 174.090 -0.604 0.000 1.240 182 c CA -0.668 55.412 56.329 -0.416 0.000 2.062 182 c CB 0.525 42.759 42.510 -0.460 0.000 2.387 182 c HN 0.855 nan 8.230 nan 0.000 0.537 183 E N 2.749 122.842 120.200 -0.178 0.000 2.155 183 E HA 0.621 4.953 4.350 -0.031 0.000 0.264 183 E C -1.369 175.279 176.600 0.080 0.000 0.886 183 E CA -0.231 56.168 56.400 -0.002 0.000 0.752 183 E CB 0.684 30.500 29.700 0.194 0.000 1.133 183 E HN 0.631 nan 8.360 nan 0.000 0.414 184 I N 4.487 125.064 120.570 0.012 0.000 2.466 184 I HA 0.260 4.411 4.170 -0.031 0.000 0.289 184 I C -0.314 175.828 176.117 0.042 0.000 1.026 184 I CA -0.823 60.483 61.300 0.008 0.000 1.078 184 I CB 1.648 39.594 38.000 -0.089 0.000 1.249 184 I HN 0.582 nan 8.210 nan 0.000 0.429 185 D N 3.826 124.266 120.400 0.067 0.000 2.589 185 D HA 0.366 4.987 4.640 -0.031 0.000 0.268 185 D C 1.275 177.588 176.300 0.022 0.000 1.182 185 D CA -0.461 53.572 54.000 0.056 0.000 1.087 185 D CB 0.317 41.171 40.800 0.090 0.000 1.186 185 D HN 0.446 nan 8.370 nan 0.000 0.620 186 G N -1.095 107.716 108.800 0.019 0.000 2.408 186 G HA2 -0.153 3.789 3.960 -0.031 0.000 0.215 186 G HA3 -0.153 3.789 3.960 -0.031 0.000 0.215 186 G C 1.403 176.299 174.900 -0.007 0.000 1.156 186 G CA 0.483 45.585 45.100 0.004 0.000 0.793 186 G HN 0.387 nan 8.290 nan 0.000 0.535 187 S N 0.041 115.740 115.700 -0.002 0.000 2.440 187 S HA 0.159 4.610 4.470 -0.031 0.000 0.238 187 S C 1.866 176.441 174.600 -0.041 0.000 1.010 187 S CA 1.350 59.539 58.200 -0.019 0.000 0.972 187 S CB -0.199 62.994 63.200 -0.012 0.000 0.774 187 S HN 1.357 nan 8.310 nan 0.000 0.501 188 G N 1.466 110.240 108.800 -0.044 0.000 2.135 188 G HA2 -0.193 3.748 3.960 -0.031 0.000 0.183 188 G HA3 -0.193 3.748 3.960 -0.031 0.000 0.183 188 G C -0.440 174.393 174.900 -0.111 0.000 1.004 188 G CA -0.532 44.524 45.100 -0.073 0.000 0.677 188 G HN 0.532 nan 8.290 nan 0.000 0.512 189 N N 0.656 119.296 118.700 -0.100 0.000 2.414 189 N HA 0.512 5.233 4.740 -0.031 0.000 0.256 189 N C 0.412 175.814 175.510 -0.180 0.000 1.029 189 N CA 0.174 53.102 53.050 -0.203 0.000 0.948 189 N CB 1.290 39.663 38.487 -0.189 0.000 1.102 189 N HN 0.333 nan 8.380 nan 0.000 0.496 190 G N 2.415 111.056 108.800 -0.266 0.000 2.655 190 G HA2 0.258 4.199 3.960 -0.031 0.000 0.334 190 G HA3 0.258 4.199 3.960 -0.031 0.000 0.334 190 G C -0.943 173.863 174.900 -0.158 0.000 1.099 190 G CA -0.543 44.452 45.100 -0.176 0.000 1.075 190 G HN 0.497 nan 8.290 nan 0.000 0.463 191 W N 1.252 122.521 121.300 -0.051 0.000 2.251 191 W HA 0.465 5.106 4.660 -0.031 0.000 0.329 191 W C 0.441 176.975 176.519 0.024 0.000 1.234 191 W CA -0.432 56.920 57.345 0.011 0.000 1.228 191 W CB 1.298 30.773 29.460 0.026 0.000 1.135 191 W HN 0.227 nan 8.180 nan 0.000 0.576 192 T N 2.725 117.474 114.554 0.325 0.000 2.929 192 T HA 0.287 4.618 4.350 -0.031 0.000 0.331 192 T C -0.170 174.733 174.700 0.338 0.000 1.120 192 T CA -0.609 61.647 62.100 0.260 0.000 0.973 192 T CB 0.027 69.025 68.868 0.216 0.000 1.036 192 T HN 0.100 nan 8.240 nan 0.000 0.502 193 V N 5.094 125.222 119.914 0.356 0.000 2.585 193 V HA 0.112 4.213 4.120 -0.031 0.000 0.296 193 V C 0.848 177.191 176.094 0.414 0.000 1.035 193 V CA 0.364 62.864 62.300 0.333 0.000 1.084 193 V CB -0.191 31.899 31.823 0.445 0.000 0.953 193 V HN 0.943 nan 8.190 nan 0.000 0.483 194 F N 1.637 121.646 119.950 0.099 0.000 2.767 194 F HA 0.494 5.002 4.527 -0.031 0.000 0.323 194 F C 0.311 175.897 175.800 -0.357 0.000 1.091 194 F CA -0.102 57.878 58.000 -0.035 0.000 1.192 194 F CB 0.301 39.200 39.000 -0.169 0.000 1.056 194 F HN 0.448 nan 8.300 nan 0.000 0.571 195 Q N 1.840 121.197 119.800 -0.739 0.000 2.377 195 Q HA 0.498 4.819 4.340 -0.031 0.000 0.279 195 Q C -2.033 173.534 176.000 -0.721 0.000 1.049 195 Q CA -0.624 54.771 55.803 -0.680 0.000 0.825 195 Q CB 2.819 31.399 28.738 -0.263 0.000 1.401 195 Q HN 0.234 nan 8.270 nan 0.000 0.404 196 K N 1.852 121.890 120.400 -0.603 0.000 2.571 196 K HA 0.488 4.789 4.320 -0.031 0.000 0.252 196 K C -1.785 174.717 176.600 -0.165 0.000 0.956 196 K CA -0.399 55.655 56.287 -0.389 0.000 0.822 196 K CB 1.182 33.429 32.500 -0.421 0.000 1.286 196 K HN 0.451 nan 8.250 nan 0.000 0.439 197 R N 3.710 124.118 120.500 -0.154 0.000 2.670 197 R HA 0.588 4.909 4.340 -0.031 0.000 0.289 197 R C -0.386 175.869 176.300 -0.075 0.000 0.965 197 R CA -0.873 55.161 56.100 -0.111 0.000 0.899 197 R CB 1.050 31.274 30.300 -0.126 0.000 1.173 197 R HN 0.643 nan 8.270 nan 0.000 0.456 198 L N -1.221 119.947 121.223 -0.091 0.000 4.496 198 L HA 0.362 4.683 4.340 -0.031 0.000 0.451 198 L C -0.243 176.492 176.870 -0.226 0.000 1.083 198 L CA -0.032 54.740 54.840 -0.114 0.000 1.633 198 L CB -0.115 41.877 42.059 -0.111 0.000 1.550 198 L HN 0.595 nan 8.230 nan 0.000 0.593 199 D N -1.950 118.092 120.400 -0.596 0.000 3.042 199 D HA 0.176 4.798 4.640 -0.031 0.000 0.512 199 D C 1.220 176.914 176.300 -1.009 0.000 0.886 199 D CA 0.612 54.209 54.000 -0.671 0.000 1.043 199 D CB -0.723 39.919 40.800 -0.263 0.000 1.677 199 D HN 0.710 nan 8.370 nan 0.000 0.301 200 G N 0.741 108.785 108.800 -1.260 0.000 2.179 200 G HA2 -0.339 3.603 3.960 -0.031 0.000 0.257 200 G HA3 -0.339 3.603 3.960 -0.031 0.000 0.257 200 G C 1.191 175.961 174.900 -0.217 0.000 1.010 200 G CA 1.517 46.217 45.100 -0.668 0.000 0.736 200 G HN 1.152 nan 8.290 nan 0.000 0.513 201 S N -1.903 113.705 115.700 -0.155 0.000 2.387 201 S HA 0.279 4.731 4.470 -0.031 0.000 0.226 201 S C 1.126 175.754 174.600 0.047 0.000 1.026 201 S CA 1.043 59.220 58.200 -0.038 0.000 0.972 201 S CB 0.306 63.491 63.200 -0.026 0.000 0.814 201 S HN 0.867 nan 8.310 nan 0.000 0.477 202 V N 3.026 123.017 119.914 0.128 0.000 2.509 202 V HA 0.356 4.458 4.120 -0.031 0.000 0.284 202 V C -0.172 176.076 176.094 0.257 0.000 1.047 202 V CA -0.764 61.661 62.300 0.209 0.000 0.952 202 V CB 1.392 33.416 31.823 0.335 0.000 0.988 202 V HN 0.366 nan 8.190 nan 0.000 0.469 203 D N 2.916 123.376 120.400 0.099 0.000 2.313 203 D HA 0.221 4.842 4.640 -0.031 0.000 0.239 203 D C 0.093 176.382 176.300 -0.017 0.000 1.142 203 D CA -0.222 53.822 54.000 0.073 0.000 0.847 203 D CB 1.033 41.814 40.800 -0.032 0.000 1.082 203 D HN 0.366 nan 8.370 nan 0.000 0.480 204 F N 2.189 122.104 119.950 -0.058 0.000 2.732 204 F HA 0.132 4.641 4.527 -0.031 0.000 0.303 204 F C 1.655 177.474 175.800 0.031 0.000 1.110 204 F CA -0.023 57.968 58.000 -0.015 0.000 1.355 204 F CB 0.025 39.118 39.000 0.154 0.000 1.081 204 F HN 0.223 nan 8.300 nan 0.000 0.565 205 K N 1.973 122.431 120.400 0.097 0.000 2.307 205 K HA 0.099 4.400 4.320 -0.031 0.000 0.240 205 K C -0.197 176.467 176.600 0.108 0.000 1.214 205 K CA -0.053 56.321 56.287 0.145 0.000 1.149 205 K CB -0.215 32.337 32.500 0.086 0.000 1.668 205 K HN -0.147 nan 8.250 nan 0.000 0.314 206 K N 1.482 121.982 120.400 0.167 0.000 2.238 206 K HA 0.215 4.516 4.320 -0.031 0.000 0.239 206 K C 0.017 176.837 176.600 0.366 0.000 0.987 206 K CA -0.887 55.434 56.287 0.057 0.000 0.857 206 K CB 1.133 33.283 32.500 -0.584 0.000 1.154 206 K HN 0.547 nan 8.250 nan 0.000 0.439 207 N N -0.980 117.867 118.700 0.245 0.000 2.418 207 N HA 0.043 4.764 4.740 -0.031 0.000 0.283 207 N C 1.032 176.639 175.510 0.162 0.000 1.267 207 N CA -0.537 52.557 53.050 0.074 0.000 0.975 207 N CB 0.175 38.639 38.487 -0.038 0.000 1.167 207 N HN 0.681 nan 8.380 nan 0.000 0.581 208 W N -0.035 121.198 121.300 -0.112 0.000 2.332 208 W HA -0.212 4.429 4.660 -0.031 0.000 0.321 208 W C 1.383 177.927 176.519 0.041 0.000 1.219 208 W CA 1.136 58.472 57.345 -0.014 0.000 1.277 208 W CB -0.306 29.109 29.460 -0.075 0.000 1.161 208 W HN 0.437 nan 8.180 nan 0.000 0.476 209 I N 1.390 122.022 120.570 0.104 0.000 2.151 209 I HA -0.387 3.764 4.170 -0.031 0.000 0.243 209 I C 2.672 178.761 176.117 -0.047 0.000 1.080 209 I CA 2.061 63.371 61.300 0.016 0.000 1.339 209 I CB -1.167 36.880 38.000 0.077 0.000 1.039 209 I HN 0.124 nan 8.210 nan 0.000 0.409 210 Q N -1.220 118.585 119.800 0.008 0.000 2.084 210 Q HA -0.227 4.094 4.340 -0.031 0.000 0.202 210 Q C 2.238 178.286 176.000 0.080 0.000 0.978 210 Q CA 1.734 57.560 55.803 0.038 0.000 0.844 210 Q CB -0.358 28.364 28.738 -0.028 0.000 0.898 210 Q HN 0.500 nan 8.270 nan 0.000 0.426 211 Y N 0.944 121.219 120.300 -0.043 0.000 2.497 211 Y HA -0.135 4.397 4.550 -0.031 0.000 0.292 211 Y C 2.285 177.954 175.900 -0.385 0.000 1.137 211 Y CA 1.040 59.018 58.100 -0.204 0.000 1.285 211 Y CB 0.145 38.353 38.460 -0.421 0.000 0.991 211 Y HN 0.012 nan 8.280 nan 0.000 0.556 212 K N 0.024 120.203 120.400 -0.368 0.000 2.044 212 K HA -0.094 4.208 4.320 -0.031 0.000 0.204 212 K C 1.467 177.884 176.600 -0.306 0.000 1.045 212 K CA 1.267 57.245 56.287 -0.514 0.000 0.951 212 K CB 0.160 32.377 32.500 -0.472 0.000 0.738 212 K HN 0.103 nan 8.250 nan 0.000 0.443 213 E N 0.204 120.300 120.200 -0.174 0.000 2.385 213 E HA 0.100 4.432 4.350 -0.031 0.000 0.194 213 E C 0.636 177.154 176.600 -0.136 0.000 1.013 213 E CA 0.701 57.016 56.400 -0.142 0.000 0.866 213 E CB 0.644 30.298 29.700 -0.076 0.000 0.832 213 E HN 0.524 nan 8.360 nan 0.000 0.500 214 G N 1.369 110.122 108.800 -0.078 0.000 2.662 214 G HA2 -0.018 3.924 3.960 -0.031 0.000 0.686 214 G HA3 -0.018 3.924 3.960 -0.031 0.000 0.686 214 G C -0.627 174.249 174.900 -0.040 0.000 1.271 214 G CA -0.472 44.562 45.100 -0.111 0.000 0.816 214 G HN 0.161 nan 8.290 nan 0.000 0.608 215 F N -1.665 118.242 119.950 -0.071 0.000 2.741 215 F HA 0.933 5.441 4.527 -0.031 0.000 0.313 215 F C 0.693 176.419 175.800 -0.123 0.000 1.153 215 F CA -0.122 57.779 58.000 -0.164 0.000 0.931 215 F CB 1.055 39.894 39.000 -0.268 0.000 1.335 215 F HN 2.540 nan 8.300 nan 0.000 0.460 216 G N 0.709 109.558 108.800 0.083 0.000 2.526 216 G HA2 0.246 4.188 3.960 -0.031 0.000 0.250 216 G HA3 0.246 4.188 3.960 -0.031 0.000 0.250 216 G C -2.054 172.710 174.900 -0.227 0.000 1.289 216 G CA -0.551 44.582 45.100 0.055 0.000 0.947 216 G HN 1.282 nan 8.290 nan 0.000 0.517 217 H N -1.429 117.691 119.070 0.084 0.000 2.747 217 H HA 0.764 5.301 4.556 -0.031 0.000 0.371 217 H C 0.096 175.360 175.328 -0.106 0.000 1.161 217 H CA -0.706 55.335 56.048 -0.012 0.000 1.167 217 H CB 1.651 31.413 29.762 0.000 0.000 1.732 217 H HN 0.536 nan 8.280 nan 0.000 0.544 218 L N 1.602 122.781 121.223 -0.074 0.000 2.325 218 L HA 0.604 4.926 4.340 -0.031 0.000 0.278 218 L C -0.309 176.517 176.870 -0.073 0.000 1.023 218 L CA -0.660 54.048 54.840 -0.221 0.000 0.811 218 L CB 1.544 43.430 42.059 -0.289 0.000 1.249 218 L HN 0.720 nan 8.230 nan 0.000 0.431 219 S N 0.685 116.346 115.700 -0.065 0.000 2.570 219 S HA 0.541 4.992 4.470 -0.031 0.000 0.286 219 S C -2.452 172.185 174.600 0.062 0.000 1.099 219 S CA -1.368 56.821 58.200 -0.018 0.000 0.913 219 S CB 2.186 65.364 63.200 -0.035 0.000 1.085 219 S HN 0.294 nan 8.310 nan 0.000 0.480 220 P HA -0.010 nan 4.420 nan 0.000 0.219 220 P C 1.331 178.767 177.300 0.226 0.000 1.150 220 P CA 1.228 64.415 63.100 0.146 0.000 0.814 220 P CB -0.160 31.567 31.700 0.045 0.000 0.787 221 T N -5.247 109.371 114.554 0.107 0.000 3.107 221 T HA 0.304 4.635 4.350 -0.031 0.000 0.249 221 T C 1.330 176.019 174.700 -0.018 0.000 1.096 221 T CA 0.231 62.379 62.100 0.081 0.000 1.012 221 T CB -1.098 67.786 68.868 0.026 0.000 0.977 221 T HN 0.202 nan 8.240 nan 0.000 0.527 222 G N 2.190 110.870 108.800 -0.200 0.000 2.338 222 G HA2 -0.265 3.677 3.960 -0.031 0.000 0.296 222 G HA3 -0.265 3.677 3.960 -0.031 0.000 0.296 222 G C 0.507 175.251 174.900 -0.260 0.000 1.040 222 G CA 0.557 45.297 45.100 -0.601 0.000 1.004 222 G HN 1.026 nan 8.290 nan 0.000 0.509 223 T N -2.768 111.703 114.554 -0.138 0.000 3.174 223 T HA 0.503 4.834 4.350 -0.031 0.000 0.269 223 T C 0.814 175.489 174.700 -0.042 0.000 1.017 223 T CA 0.760 62.812 62.100 -0.079 0.000 0.899 223 T CB 0.634 69.470 68.868 -0.054 0.000 1.077 223 T HN 1.206 nan 8.240 nan 0.000 0.552 224 T N -0.915 113.635 114.554 -0.007 0.000 2.932 224 T HA 0.601 4.932 4.350 -0.031 0.000 0.289 224 T C -0.777 174.033 174.700 0.184 0.000 1.039 224 T CA -0.927 61.219 62.100 0.077 0.000 1.024 224 T CB 2.175 71.103 68.868 0.100 0.000 1.090 224 T HN 0.202 nan 8.240 nan 0.000 0.496 225 E N 1.108 121.428 120.200 0.200 0.000 2.227 225 E HA 0.589 4.921 4.350 -0.031 0.000 0.282 225 E C -0.914 175.921 176.600 0.393 0.000 1.015 225 E CA -0.605 55.941 56.400 0.242 0.000 0.823 225 E CB 1.030 30.866 29.700 0.226 0.000 1.081 225 E HN 0.662 nan 8.360 nan 0.000 0.396 226 F N 0.006 120.069 119.950 0.188 0.000 2.817 226 F HA 0.534 5.042 4.527 -0.031 0.000 0.317 226 F C -2.075 173.746 175.800 0.035 0.000 1.168 226 F CA -1.266 56.754 58.000 0.033 0.000 0.911 226 F CB 1.270 40.243 39.000 -0.044 0.000 1.337 226 F HN 0.500 nan 8.300 nan 0.000 0.464 227 W N 4.713 125.779 121.300 -0.389 0.000 2.587 227 W HA 0.377 5.018 4.660 -0.031 0.000 0.324 227 W C -0.470 175.929 176.519 -0.200 0.000 1.008 227 W CA -0.886 56.163 57.345 -0.494 0.000 1.265 227 W CB 2.053 30.736 29.460 -1.294 0.000 1.328 227 W HN 0.859 nan 8.180 nan 0.000 0.432 228 L N 5.273 126.288 121.223 -0.346 0.000 2.043 228 L HA 0.126 4.447 4.340 -0.031 0.000 0.212 228 L C 0.916 177.511 176.870 -0.460 0.000 1.075 228 L CA 2.907 57.611 54.840 -0.227 0.000 0.752 228 L CB -0.743 41.277 42.059 -0.066 0.000 0.891 228 L HN 0.698 nan 8.230 nan 0.000 0.432 229 G N -1.711 106.592 108.800 -0.828 0.000 3.088 229 G HA2 -0.168 3.774 3.960 -0.031 0.000 0.620 229 G HA3 -0.168 3.774 3.960 -0.031 0.000 0.620 229 G C 0.133 174.728 174.900 -0.509 0.000 1.375 229 G CA -0.037 44.784 45.100 -0.464 0.000 1.016 229 G HN 0.284 nan 8.290 nan 0.000 0.590 230 N N 0.146 118.576 118.700 -0.449 0.000 2.037 230 N HA -0.250 4.472 4.740 -0.031 0.000 0.196 230 N C 2.038 177.138 175.510 -0.683 0.000 1.034 230 N CA 1.888 54.480 53.050 -0.763 0.000 0.861 230 N CB -0.011 37.527 38.487 -1.581 0.000 1.039 230 N HN 0.679 nan 8.380 nan 0.000 0.427 231 E N 1.457 121.296 120.200 -0.601 0.000 2.033 231 E HA -0.199 4.133 4.350 -0.031 0.000 0.199 231 E C 1.558 178.059 176.600 -0.166 0.000 1.011 231 E CA 1.636 57.950 56.400 -0.144 0.000 0.815 231 E CB 0.027 29.675 29.700 -0.087 0.000 0.755 231 E HN 0.251 nan 8.360 nan 0.000 0.451 232 K N -0.066 120.096 120.400 -0.397 0.000 2.063 232 K HA -0.132 4.169 4.320 -0.031 0.000 0.208 232 K C 2.319 178.776 176.600 -0.239 0.000 1.048 232 K CA 1.743 57.711 56.287 -0.531 0.000 0.928 232 K CB -0.364 31.581 32.500 -0.925 0.000 0.713 232 K HN 0.239 nan 8.250 nan 0.000 0.442 233 I N 0.462 120.854 120.570 -0.297 0.000 2.208 233 I HA -0.320 3.831 4.170 -0.031 0.000 0.245 233 I C 2.639 178.652 176.117 -0.173 0.000 1.097 233 I CA 1.570 62.691 61.300 -0.298 0.000 1.363 233 I CB -0.528 37.165 38.000 -0.512 0.000 1.051 233 I HN 0.276 nan 8.210 nan 0.000 0.413 234 H N 1.714 120.676 119.070 -0.180 0.000 2.290 234 H HA -0.157 4.380 4.556 -0.031 0.000 0.298 234 H C 2.097 177.377 175.328 -0.081 0.000 1.087 234 H CA 1.879 57.877 56.048 -0.083 0.000 1.291 234 H CB -0.458 29.359 29.762 0.091 0.000 1.369 234 H HN 0.190 nan 8.280 nan 0.000 0.492 235 L N -0.317 120.734 121.223 -0.287 0.000 2.127 235 L HA -0.154 4.168 4.340 -0.031 0.000 0.211 235 L C 2.565 179.337 176.870 -0.164 0.000 1.089 235 L CA 1.271 55.950 54.840 -0.268 0.000 0.757 235 L CB -0.365 41.666 42.059 -0.046 0.000 0.899 235 L HN 0.351 nan 8.230 nan 0.000 0.434 236 I N -0.607 119.886 120.570 -0.128 0.000 2.162 236 I HA -0.234 3.917 4.170 -0.031 0.000 0.238 236 I C 2.736 178.538 176.117 -0.525 0.000 1.076 236 I CA 1.525 62.714 61.300 -0.185 0.000 1.353 236 I CB -0.447 37.479 38.000 -0.123 0.000 1.063 236 I HN 0.291 nan 8.210 nan 0.000 0.408 237 S N -0.151 115.191 115.700 -0.597 0.000 2.474 237 S HA -0.106 4.345 4.470 -0.031 0.000 0.235 237 S C 1.467 175.887 174.600 -0.300 0.000 0.997 237 S CA 1.119 58.881 58.200 -0.731 0.000 0.949 237 S CB -0.946 61.988 63.200 -0.444 0.000 0.766 237 S HN 0.562 nan 8.310 nan 0.000 0.517 238 T N -0.501 113.917 114.554 -0.227 0.000 3.256 238 T HA 0.406 4.737 4.350 -0.031 0.000 0.249 238 T C -0.203 174.459 174.700 -0.063 0.000 0.975 238 T CA -0.725 61.306 62.100 -0.114 0.000 1.011 238 T CB -0.133 68.646 68.868 -0.148 0.000 1.127 238 T HN 0.371 nan 8.240 nan 0.000 0.543 239 Q N 1.192 121.011 119.800 0.032 0.000 2.260 239 Q HA 0.444 4.765 4.340 -0.031 0.000 0.242 239 Q C 0.254 176.292 176.000 0.065 0.000 0.932 239 Q CA -0.596 55.240 55.803 0.055 0.000 0.891 239 Q CB 1.260 30.069 28.738 0.119 0.000 1.222 239 Q HN 0.475 nan 8.270 nan 0.000 0.453 240 S N 1.158 116.879 115.700 0.036 0.000 2.563 240 S HA 0.101 4.552 4.470 -0.031 0.000 0.294 240 S C 0.386 175.008 174.600 0.036 0.000 1.279 240 S CA 0.556 58.774 58.200 0.030 0.000 1.069 240 S CB -0.125 63.086 63.200 0.018 0.000 0.828 240 S HN 0.823 nan 8.310 nan 0.000 0.497 241 A N 4.491 127.330 122.820 0.032 0.000 2.596 241 A HA -0.187 4.114 4.320 -0.031 0.000 0.300 241 A C 0.219 177.819 177.584 0.026 0.000 1.495 241 A CA 1.361 53.415 52.037 0.027 0.000 0.769 241 A CB -2.107 16.902 19.000 0.016 0.000 1.047 241 A HN 0.862 nan 8.150 nan 0.000 0.436 242 I N 0.883 121.484 120.570 0.051 0.000 2.517 242 I HA 0.299 4.451 4.170 -0.031 0.000 0.280 242 I C -2.299 173.851 176.117 0.057 0.000 1.061 242 I CA -1.912 59.400 61.300 0.020 0.000 1.091 242 I CB 2.244 40.270 38.000 0.044 0.000 1.205 242 I HN 0.184 nan 8.210 nan 0.000 0.459 243 P HA 0.251 nan 4.420 nan 0.000 0.280 243 P C -1.510 175.813 177.300 0.039 0.000 1.244 243 P CA 0.010 63.156 63.100 0.078 0.000 0.784 243 P CB 0.975 32.715 31.700 0.068 0.000 0.913 244 Y N 0.845 121.229 120.300 0.140 0.000 2.549 244 Y HA 0.610 5.142 4.550 -0.031 0.000 0.339 244 Y C 0.363 176.441 175.900 0.297 0.000 1.053 244 Y CA -0.694 57.534 58.100 0.215 0.000 1.105 244 Y CB 2.151 40.744 38.460 0.222 0.000 1.258 244 Y HN 0.455 nan 8.280 nan 0.000 0.478 245 A N 2.375 125.498 122.820 0.505 0.000 2.343 245 A HA 0.658 4.960 4.320 -0.031 0.000 0.308 245 A C -2.000 175.827 177.584 0.405 0.000 1.092 245 A CA -0.623 51.697 52.037 0.471 0.000 0.751 245 A CB 0.954 20.270 19.000 0.526 0.000 1.203 245 A HN 0.651 nan 8.150 nan 0.000 0.452 246 L N 2.342 123.735 121.223 0.282 0.000 2.282 246 L HA 0.744 5.065 4.340 -0.031 0.000 0.288 246 L C 0.096 177.070 176.870 0.172 0.000 1.033 246 L CA -0.223 54.650 54.840 0.055 0.000 0.807 246 L CB 1.113 42.803 42.059 -0.615 0.000 1.209 246 L HN 0.748 nan 8.230 nan 0.000 0.423 247 R N 4.246 124.831 120.500 0.142 0.000 2.445 247 R HA 0.767 5.089 4.340 -0.031 0.000 0.308 247 R C -1.797 174.424 176.300 -0.131 0.000 0.961 247 R CA -0.685 55.427 56.100 0.020 0.000 0.862 247 R CB 1.653 31.888 30.300 -0.109 0.000 1.144 247 R HN 0.596 nan 8.270 nan 0.000 0.447 248 V N 3.687 123.505 119.914 -0.159 0.000 2.459 248 V HA 0.368 4.469 4.120 -0.031 0.000 0.295 248 V C -0.419 175.433 176.094 -0.404 0.000 1.029 248 V CA -0.659 61.453 62.300 -0.313 0.000 0.874 248 V CB 1.694 33.261 31.823 -0.428 0.000 0.985 248 V HN 0.828 nan 8.190 nan 0.000 0.438 249 E N 3.819 123.764 120.200 -0.424 0.000 2.191 249 E HA 0.588 4.920 4.350 -0.031 0.000 0.263 249 E C -1.544 174.790 176.600 -0.442 0.000 0.881 249 E CA -0.655 55.494 56.400 -0.419 0.000 0.757 249 E CB 2.141 31.631 29.700 -0.349 0.000 1.147 249 E HN 0.382 nan 8.360 nan 0.000 0.414 250 L N 2.080 122.987 121.223 -0.525 0.000 2.313 250 L HA 0.529 4.850 4.340 -0.031 0.000 0.268 250 L C -0.306 176.389 176.870 -0.291 0.000 1.010 250 L CA -0.476 54.092 54.840 -0.453 0.000 0.814 250 L CB 1.518 43.204 42.059 -0.621 0.000 1.304 250 L HN 0.496 nan 8.230 nan 0.000 0.441 251 E N 0.101 120.253 120.200 -0.080 0.000 2.307 251 E HA 0.307 4.638 4.350 -0.031 0.000 0.280 251 E C -1.818 174.857 176.600 0.125 0.000 0.900 251 E CA -0.650 55.773 56.400 0.038 0.000 0.790 251 E CB 1.405 31.047 29.700 -0.097 0.000 1.261 251 E HN 0.708 nan 8.360 nan 0.000 0.405 252 D N 1.740 122.334 120.400 0.323 0.000 2.423 252 D HA 0.122 4.744 4.640 -0.031 0.000 0.255 252 D C -0.110 176.298 176.300 0.180 0.000 1.174 252 D CA -0.408 53.796 54.000 0.339 0.000 1.008 252 D CB 0.375 41.379 40.800 0.339 0.000 1.101 252 D HN 0.406 nan 8.370 nan 0.000 0.516 253 W N -0.293 121.136 121.300 0.215 0.000 3.043 253 W HA 0.311 4.952 4.660 -0.031 0.000 0.435 253 W C 0.486 177.074 176.519 0.116 0.000 0.851 253 W CA -0.418 57.014 57.345 0.145 0.000 2.031 253 W CB -0.683 28.867 29.460 0.150 0.000 0.919 253 W HN 0.289 nan 8.180 nan 0.000 0.796 254 N N -0.680 118.163 118.700 0.238 0.000 2.036 254 N HA 0.088 4.809 4.740 -0.031 0.000 0.228 254 N C 1.420 176.993 175.510 0.105 0.000 1.368 254 N CA 0.814 53.957 53.050 0.155 0.000 0.846 254 N CB 1.369 39.927 38.487 0.118 0.000 1.145 254 N HN 0.243 nan 8.380 nan 0.000 0.502 255 G N 1.439 110.294 108.800 0.092 0.000 2.217 255 G HA2 -0.276 3.665 3.960 -0.031 0.000 0.246 255 G HA3 -0.276 3.665 3.960 -0.031 0.000 0.246 255 G C 0.188 175.135 174.900 0.079 0.000 0.990 255 G CA -0.226 44.911 45.100 0.061 0.000 0.627 255 G HN 0.245 nan 8.290 nan 0.000 0.522 256 R N 1.391 121.970 120.500 0.131 0.000 2.438 256 R HA 0.510 4.832 4.340 -0.031 0.000 0.287 256 R C 0.257 176.709 176.300 0.254 0.000 1.077 256 R CA 0.897 57.114 56.100 0.195 0.000 1.034 256 R CB 0.660 31.102 30.300 0.236 0.000 0.993 256 R HN 0.436 nan 8.270 nan 0.000 0.459 257 T N -1.263 113.386 114.554 0.159 0.000 2.886 257 T HA 0.507 4.839 4.350 -0.031 0.000 0.292 257 T C -0.400 174.211 174.700 -0.147 0.000 1.012 257 T CA -0.949 61.147 62.100 -0.007 0.000 0.982 257 T CB 1.801 70.625 68.868 -0.074 0.000 1.018 257 T HN 0.551 nan 8.240 nan 0.000 0.451 258 S N 1.278 116.682 115.700 -0.492 0.000 2.599 258 S HA 0.918 5.369 4.470 -0.031 0.000 0.287 258 S C -0.173 174.092 174.600 -0.558 0.000 1.105 258 S CA -0.682 57.157 58.200 -0.601 0.000 0.899 258 S CB 1.788 64.269 63.200 -1.199 0.000 1.100 258 S HN 1.327 nan 8.310 nan 0.000 0.482 259 T N -2.121 112.197 114.554 -0.394 0.000 2.907 259 T HA 0.897 5.228 4.350 -0.031 0.000 0.290 259 T C -0.669 173.898 174.700 -0.221 0.000 1.066 259 T CA -0.787 61.117 62.100 -0.327 0.000 1.012 259 T CB 1.450 70.169 68.868 -0.249 0.000 1.184 259 T HN 1.819 nan 8.240 nan 0.000 0.522 260 A N 1.493 124.225 122.820 -0.147 0.000 2.480 260 A HA 0.642 4.943 4.320 -0.031 0.000 0.289 260 A C -1.503 176.084 177.584 0.005 0.000 1.044 260 A CA -0.855 51.205 52.037 0.038 0.000 0.761 260 A CB 1.199 20.385 19.000 0.311 0.000 1.289 260 A HN 0.800 nan 8.150 nan 0.000 0.401 261 D N 0.480 120.737 120.400 -0.237 0.000 2.272 261 D HA 0.666 5.287 4.640 -0.031 0.000 0.247 261 D C -1.346 174.702 176.300 -0.420 0.000 0.990 261 D CA 0.376 54.281 54.000 -0.160 0.000 0.931 261 D CB 1.346 42.077 40.800 -0.114 0.000 1.195 261 D HN 0.412 nan 8.370 nan 0.000 0.477 262 Y N -0.244 120.057 120.300 0.002 0.000 2.361 262 Y HA 0.477 5.009 4.550 -0.031 0.000 0.328 262 Y C 0.061 175.921 175.900 -0.066 0.000 1.044 262 Y CA -1.080 56.971 58.100 -0.081 0.000 1.085 262 Y CB 1.766 40.116 38.460 -0.184 0.000 1.194 262 Y HN 0.404 nan 8.280 nan 0.000 0.438 263 A N 2.964 125.629 122.820 -0.258 0.000 2.340 263 A HA 0.624 4.926 4.320 -0.031 0.000 0.268 263 A C 0.136 177.548 177.584 -0.287 0.000 1.100 263 A CA -0.541 51.161 52.037 -0.559 0.000 0.803 263 A CB 0.044 18.171 19.000 -1.455 0.000 1.043 263 A HN 0.938 nan 8.150 nan 0.000 0.488 264 M N 0.643 120.083 119.600 -0.267 0.000 2.350 264 M HA -0.164 4.297 4.480 -0.031 0.000 0.190 264 M C -0.420 175.976 176.300 0.161 0.000 0.710 264 M CA 0.518 55.798 55.300 -0.034 0.000 0.495 264 M CB -1.957 30.591 32.600 -0.087 0.000 1.136 264 M HN 0.668 nan 8.290 nan 0.000 0.901 265 F N 1.421 121.448 119.950 0.127 0.000 2.471 265 F HA 0.596 5.104 4.527 -0.031 0.000 0.353 265 F C 0.498 176.341 175.800 0.072 0.000 1.113 265 F CA 0.090 58.170 58.000 0.133 0.000 1.262 265 F CB 0.554 39.652 39.000 0.163 0.000 1.146 265 F HN 0.276 nan 8.300 nan 0.000 0.578 266 K N 3.725 123.531 120.400 -0.989 0.000 2.578 266 K HA 0.600 4.901 4.320 -0.031 0.000 0.269 266 K C -2.248 173.886 176.600 -0.777 0.000 0.941 266 K CA -0.768 55.073 56.287 -0.743 0.000 0.847 266 K CB 1.991 34.321 32.500 -0.283 0.000 1.397 266 K HN 0.469 nan 8.250 nan 0.000 0.422 267 V N 2.487 122.118 119.914 -0.473 0.000 2.487 267 V HA 0.523 4.624 4.120 -0.031 0.000 0.298 267 V C 0.562 176.670 176.094 0.025 0.000 1.028 267 V CA -0.557 61.622 62.300 -0.201 0.000 0.860 267 V CB 1.531 33.306 31.823 -0.079 0.000 0.991 267 V HN 0.922 nan 8.190 nan 0.000 0.427 268 G N 5.726 114.509 108.800 -0.027 0.000 2.651 268 G HA2 0.445 4.386 3.960 -0.031 0.000 0.260 268 G HA3 0.445 4.386 3.960 -0.031 0.000 0.260 268 G C -2.449 172.142 174.900 -0.515 0.000 1.216 268 G CA -0.901 44.122 45.100 -0.129 0.000 0.913 268 G HN 0.547 nan 8.290 nan 0.000 0.535 269 P HA 0.087 nan 4.420 nan 0.000 0.274 269 P C 0.402 177.207 177.300 -0.824 0.000 1.237 269 P CA -0.184 62.346 63.100 -0.951 0.000 0.793 269 P CB 1.447 32.913 31.700 -0.389 0.000 0.977 270 E N 1.674 121.292 120.200 -0.970 0.000 2.273 270 E HA -0.227 4.104 4.350 -0.031 0.000 0.198 270 E C 1.778 178.160 176.600 -0.363 0.000 1.002 270 E CA 1.403 57.236 56.400 -0.944 0.000 0.828 270 E CB -0.484 28.978 29.700 -0.398 0.000 0.747 270 E HN 0.489 nan 8.360 nan 0.000 0.491 271 A N 0.660 123.322 122.820 -0.262 0.000 2.019 271 A HA -0.176 4.126 4.320 -0.031 0.000 0.219 271 A C 1.653 179.157 177.584 -0.133 0.000 1.164 271 A CA 1.655 53.603 52.037 -0.149 0.000 0.644 271 A CB -0.135 18.800 19.000 -0.109 0.000 0.805 271 A HN 0.323 nan 8.150 nan 0.000 0.449 272 D N -1.115 119.188 120.400 -0.161 0.000 2.559 272 D HA 0.171 4.792 4.640 -0.031 0.000 0.234 272 D C -0.153 176.128 176.300 -0.031 0.000 1.226 272 D CA -0.167 53.780 54.000 -0.089 0.000 0.830 272 D CB -0.134 40.620 40.800 -0.077 0.000 1.028 272 D HN 0.033 nan 8.370 nan 0.000 0.492 273 K N 0.431 120.815 120.400 -0.026 0.000 3.071 273 K HA -0.262 4.040 4.320 -0.031 0.000 0.265 273 K C -0.537 176.308 176.600 0.409 0.000 1.060 273 K CA 0.473 56.896 56.287 0.226 0.000 0.767 273 K CB -2.642 29.974 32.500 0.193 0.000 1.241 273 K HN 0.543 nan 8.250 nan 0.000 0.486 274 Y N -1.462 118.975 120.300 0.228 0.000 3.225 274 Y HA -0.310 4.222 4.550 -0.031 0.000 0.211 274 Y C 1.038 177.138 175.900 0.333 0.000 1.223 274 Y CA 1.266 59.471 58.100 0.175 0.000 1.284 274 Y CB -1.627 36.907 38.460 0.123 0.000 1.367 274 Y HN 0.338 nan 8.280 nan 0.000 0.566 275 R N 1.336 122.000 120.500 0.274 0.000 2.538 275 R HA 0.255 4.577 4.340 -0.031 0.000 0.282 275 R C 0.145 176.454 176.300 0.016 0.000 1.009 275 R CA -0.286 55.936 56.100 0.204 0.000 1.063 275 R CB 0.292 30.635 30.300 0.072 0.000 0.945 275 R HN 0.348 nan 8.270 nan 0.000 0.414 276 L N 3.142 124.232 121.223 -0.223 0.000 2.325 276 L HA 0.641 4.962 4.340 -0.031 0.000 0.279 276 L C -0.726 175.914 176.870 -0.383 0.000 1.054 276 L CA 0.070 54.574 54.840 -0.561 0.000 0.804 276 L CB 2.079 43.318 42.059 -1.367 0.000 1.200 276 L HN 0.830 nan 8.230 nan 0.000 0.436 277 T N 0.921 115.272 114.554 -0.338 0.000 2.853 277 T HA 0.770 5.101 4.350 -0.031 0.000 0.311 277 T C -1.128 173.534 174.700 -0.063 0.000 1.307 277 T CA -0.413 61.547 62.100 -0.234 0.000 1.019 277 T CB 1.306 70.059 68.868 -0.191 0.000 1.264 277 T HN 1.235 nan 8.240 nan 0.000 0.497 278 Y N -1.344 118.931 120.300 -0.042 0.000 2.573 278 Y HA 0.794 5.325 4.550 -0.031 0.000 0.328 278 Y C 0.715 176.659 175.900 0.072 0.000 1.170 278 Y CA -1.018 57.110 58.100 0.046 0.000 1.078 278 Y CB 0.660 39.235 38.460 0.193 0.000 1.341 278 Y HN 0.843 nan 8.280 nan 0.000 0.459 279 A N 2.184 125.125 122.820 0.201 0.000 1.835 279 A HA 0.212 4.513 4.320 -0.031 0.000 0.215 279 A C 0.056 177.904 177.584 0.441 0.000 1.199 279 A CA 2.521 54.688 52.037 0.217 0.000 0.615 279 A CB -0.809 18.325 19.000 0.223 0.000 0.838 279 A HN 1.215 nan 8.150 nan 0.000 0.444 280 Y N -5.842 114.740 120.300 0.471 0.000 2.764 280 Y HA 0.625 5.156 4.550 -0.031 0.000 0.331 280 Y C -0.855 175.357 175.900 0.520 0.000 1.280 280 Y CA -2.539 55.870 58.100 0.516 0.000 1.065 280 Y CB 0.258 38.878 38.460 0.268 0.000 1.319 280 Y HN 0.092 nan 8.280 nan 0.000 0.453 281 F N 2.484 122.674 119.950 0.401 0.000 2.404 281 F HA 0.651 5.160 4.527 -0.031 0.000 0.359 281 F C 0.795 176.666 175.800 0.119 0.000 1.134 281 F CA -1.076 56.906 58.000 -0.031 0.000 1.160 281 F CB 0.972 39.978 39.000 0.009 0.000 1.186 281 F HN 0.772 nan 8.300 nan 0.000 0.526 282 A N 4.889 127.455 122.820 -0.424 0.000 2.258 282 A HA 0.468 4.769 4.320 -0.031 0.000 0.206 282 A C 1.270 178.549 177.584 -0.509 0.000 1.222 282 A CA 0.710 52.629 52.037 -0.196 0.000 0.822 282 A CB -1.542 17.418 19.000 -0.067 0.000 0.804 282 A HN 1.643 nan 8.150 nan 0.000 0.483 283 G N -2.523 105.477 108.800 -1.333 0.000 2.685 283 G HA2 0.489 4.430 3.960 -0.031 0.000 0.387 283 G HA3 0.489 4.430 3.960 -0.031 0.000 0.387 283 G C 0.252 174.542 174.900 -1.017 0.000 1.324 283 G CA -0.327 44.108 45.100 -1.109 0.000 0.878 283 G HN 2.409 nan 8.290 nan 0.000 0.527 284 G N -0.895 107.738 108.800 -0.277 0.000 2.326 284 G HA2 0.549 4.491 3.960 -0.031 0.000 0.299 284 G HA3 0.549 4.491 3.960 -0.031 0.000 0.299 284 G C 0.130 175.095 174.900 0.107 0.000 1.643 284 G CA 0.559 45.622 45.100 -0.061 0.000 0.916 284 G HN 1.906 nan 8.290 nan 0.000 0.700 285 D N 0.419 120.832 120.400 0.021 0.000 2.368 285 D HA 0.148 4.769 4.640 -0.031 0.000 0.250 285 D C 1.400 177.698 176.300 -0.003 0.000 1.142 285 D CA 0.837 54.867 54.000 0.050 0.000 0.925 285 D CB 0.361 41.177 40.800 0.026 0.000 0.896 285 D HN 0.781 nan 8.370 nan 0.000 0.525 286 A N -0.247 122.556 122.820 -0.029 0.000 2.259 286 A HA 0.572 4.874 4.320 -0.031 0.000 0.213 286 A C 1.154 178.917 177.584 0.299 0.000 1.209 286 A CA 0.516 52.446 52.037 -0.179 0.000 0.910 286 A CB 0.451 19.178 19.000 -0.455 0.000 0.946 286 A HN 0.605 nan 8.150 nan 0.000 0.497 287 G N -0.334 108.672 108.800 0.344 0.000 2.663 287 G HA2 0.047 3.988 3.960 -0.031 0.000 0.686 287 G HA3 0.047 3.988 3.960 -0.031 0.000 0.686 287 G C -0.865 174.025 174.900 -0.017 0.000 1.246 287 G CA -0.113 45.118 45.100 0.219 0.000 0.795 287 G HN 0.382 nan 8.290 nan 0.000 0.627 288 D N 0.735 120.772 120.400 -0.605 0.000 2.639 288 D HA 0.595 5.216 4.640 -0.031 0.000 0.233 288 D C 1.499 177.570 176.300 -0.382 0.000 1.161 288 D CA 0.730 54.158 54.000 -0.954 0.000 1.003 288 D CB 0.205 40.053 40.800 -1.588 0.000 1.034 288 D HN 0.961 nan 8.370 nan 0.000 0.514 289 A N 1.878 124.341 122.820 -0.595 0.000 2.178 289 A HA -0.099 4.202 4.320 -0.031 0.000 0.218 289 A C 1.302 178.759 177.584 -0.212 0.000 1.157 289 A CA 0.578 52.149 52.037 -0.777 0.000 0.689 289 A CB -0.608 17.224 19.000 -1.947 0.000 0.787 289 A HN 0.478 nan 8.150 nan 0.000 0.465 290 F N -0.427 119.532 119.950 0.016 0.000 2.811 290 F HA 0.092 4.600 4.527 -0.031 0.000 0.301 290 F C 1.005 176.995 175.800 0.316 0.000 1.151 290 F CA 0.271 58.470 58.000 0.331 0.000 1.412 290 F CB -0.225 38.935 39.000 0.266 0.000 1.113 290 F HN 0.227 nan 8.300 nan 0.000 0.579 291 D N 0.025 120.629 120.400 0.341 0.000 2.895 291 D HA 0.360 4.981 4.640 -0.031 0.000 0.258 291 D C 0.810 177.198 176.300 0.147 0.000 1.311 291 D CA 0.463 54.605 54.000 0.237 0.000 0.843 291 D CB -0.297 40.609 40.800 0.176 0.000 1.055 291 D HN 0.222 nan 8.370 nan 0.000 0.486 292 G N 0.520 109.408 108.800 0.147 0.000 2.953 292 G HA2 -0.174 3.768 3.960 -0.031 0.000 0.421 292 G HA3 -0.174 3.768 3.960 -0.031 0.000 0.421 292 G C -0.663 174.336 174.900 0.165 0.000 1.531 292 G CA -0.259 44.917 45.100 0.126 0.000 0.971 292 G HN 0.294 nan 8.290 nan 0.000 0.558 293 F N -0.093 119.810 119.950 -0.078 0.000 2.626 293 F HA 0.526 5.034 4.527 -0.031 0.000 0.311 293 F C -0.736 174.880 175.800 -0.307 0.000 1.088 293 F CA -1.368 56.450 58.000 -0.303 0.000 0.949 293 F CB 1.995 40.597 39.000 -0.664 0.000 1.322 293 F HN 0.421 nan 8.300 nan 0.000 0.461 294 D N 4.870 124.492 120.400 -1.295 0.000 2.483 294 D HA 0.118 4.739 4.640 -0.031 0.000 0.220 294 D C 0.509 176.284 176.300 -0.875 0.000 1.173 294 D CA 0.360 53.855 54.000 -0.841 0.000 0.964 294 D CB 0.114 40.509 40.800 -0.676 0.000 1.046 294 D HN 0.348 nan 8.370 nan 0.000 0.517 295 F N 0.508 120.319 119.950 -0.233 0.000 2.789 295 F HA 0.143 4.651 4.527 -0.031 0.000 0.300 295 F C 2.028 177.807 175.800 -0.036 0.000 1.132 295 F CA -0.082 57.891 58.000 -0.045 0.000 1.404 295 F CB 0.065 39.097 39.000 0.054 0.000 1.114 295 F HN 0.460 nan 8.300 nan 0.000 0.584 296 G N 1.202 110.043 108.800 0.068 0.000 2.323 296 G HA2 -0.332 3.610 3.960 -0.031 0.000 0.292 296 G HA3 -0.332 3.610 3.960 -0.031 0.000 0.292 296 G C 0.227 175.176 174.900 0.081 0.000 1.040 296 G CA 0.744 45.874 45.100 0.049 0.000 0.942 296 G HN 0.418 nan 8.290 nan 0.000 0.506 297 D N -0.801 119.659 120.400 0.101 0.000 2.500 297 D HA 0.418 5.040 4.640 -0.031 0.000 0.217 297 D C 0.363 176.702 176.300 0.065 0.000 1.159 297 D CA 0.751 54.797 54.000 0.077 0.000 0.828 297 D CB 0.762 41.604 40.800 0.071 0.000 1.039 297 D HN 0.522 nan 8.370 nan 0.000 0.512 298 D N -2.509 117.936 120.400 0.075 0.000 3.072 298 D HA 0.028 4.650 4.640 -0.031 0.000 0.282 298 D C -2.265 174.086 176.300 0.085 0.000 1.110 298 D CA -0.671 53.375 54.000 0.076 0.000 0.723 298 D CB 0.601 41.455 40.800 0.091 0.000 1.350 298 D HN -0.319 nan 8.370 nan 0.000 0.451 299 P HA 0.048 nan 4.420 nan 0.000 0.225 299 P C 0.470 177.829 177.300 0.098 0.000 1.156 299 P CA 0.797 63.933 63.100 0.060 0.000 0.787 299 P CB 0.154 31.875 31.700 0.035 0.000 0.802 300 S N -2.152 113.651 115.700 0.173 0.000 2.679 300 S HA 0.102 4.554 4.470 -0.031 0.000 0.233 300 S C 0.989 175.839 174.600 0.418 0.000 0.951 300 S CA -0.145 58.235 58.200 0.300 0.000 0.973 300 S CB -0.644 62.826 63.200 0.451 0.000 0.778 300 S HN -0.048 nan 8.310 nan 0.000 0.477 301 D N 2.166 122.728 120.400 0.270 0.000 2.194 301 D HA 0.048 4.669 4.640 -0.031 0.000 0.204 301 D C 1.840 178.298 176.300 0.264 0.000 0.964 301 D CA 0.823 54.987 54.000 0.274 0.000 0.846 301 D CB 0.004 40.945 40.800 0.234 0.000 0.962 301 D HN 0.381 nan 8.370 nan 0.000 0.490 302 K N -0.236 120.269 120.400 0.175 0.000 2.062 302 K HA -0.058 4.244 4.320 -0.031 0.000 0.205 302 K C 1.748 178.429 176.600 0.136 0.000 1.051 302 K CA 0.686 57.044 56.287 0.118 0.000 0.941 302 K CB -0.475 32.058 32.500 0.056 0.000 0.719 302 K HN 0.092 nan 8.250 nan 0.000 0.440 303 F N 0.053 119.990 119.950 -0.022 0.000 2.075 303 F HA -0.042 4.467 4.527 -0.031 0.000 0.297 303 F C 1.306 177.000 175.800 -0.177 0.000 1.113 303 F CA 1.378 59.287 58.000 -0.151 0.000 1.218 303 F CB -0.394 38.425 39.000 -0.301 0.000 0.984 303 F HN -0.014 nan 8.300 nan 0.000 0.472 304 F N 0.585 120.421 119.950 -0.190 0.000 2.802 304 F HA 0.028 4.536 4.527 -0.031 0.000 0.300 304 F C 2.071 177.740 175.800 -0.218 0.000 1.168 304 F CA 1.162 58.978 58.000 -0.307 0.000 1.433 304 F CB -0.918 38.024 39.000 -0.097 0.000 1.115 304 F HN 0.143 nan 8.300 nan 0.000 0.582 305 T N -4.332 110.227 114.554 0.008 0.000 3.040 305 T HA 0.166 4.497 4.350 -0.031 0.000 0.266 305 T C 0.708 175.292 174.700 -0.193 0.000 1.005 305 T CA 0.046 62.139 62.100 -0.010 0.000 0.906 305 T CB -0.518 68.503 68.868 0.255 0.000 1.082 305 T HN 0.066 nan 8.240 nan 0.000 0.531 306 S N 0.848 116.436 115.700 -0.187 0.000 2.592 306 S HA 0.362 4.813 4.470 -0.031 0.000 0.271 306 S C 0.266 174.707 174.600 -0.265 0.000 1.326 306 S CA -0.415 57.710 58.200 -0.124 0.000 1.024 306 S CB 0.779 63.959 63.200 -0.033 0.000 0.921 306 S HN 0.467 nan 8.310 nan 0.000 0.527 307 H N -0.253 118.939 119.070 0.203 0.000 2.855 307 H HA 0.357 4.894 4.556 -0.031 0.000 0.259 307 H C 0.585 175.878 175.328 -0.057 0.000 0.972 307 H CA -0.254 55.865 56.048 0.120 0.000 1.213 307 H CB -0.052 29.815 29.762 0.176 0.000 1.451 307 H HN 0.549 nan 8.280 nan 0.000 0.484 308 N N 1.416 120.147 118.700 0.052 0.000 2.292 308 N HA -0.062 4.659 4.740 -0.031 0.000 0.258 308 N C 1.157 176.582 175.510 -0.142 0.000 1.261 308 N CA 1.645 54.596 53.050 -0.164 0.000 0.845 308 N CB 0.399 38.675 38.487 -0.351 0.000 1.064 308 N HN 0.765 nan 8.380 nan 0.000 0.471 309 G N 2.370 111.065 108.800 -0.174 0.000 2.155 309 G HA2 -0.236 3.705 3.960 -0.031 0.000 0.257 309 G HA3 -0.236 3.705 3.960 -0.031 0.000 0.257 309 G C 0.205 175.093 174.900 -0.021 0.000 0.983 309 G CA 0.196 45.236 45.100 -0.099 0.000 0.676 309 G HN 0.509 nan 8.290 nan 0.000 0.528 310 M N 0.585 120.196 119.600 0.018 0.000 2.249 310 M HA 0.358 4.820 4.480 -0.031 0.000 0.351 310 M C 0.827 177.311 176.300 0.307 0.000 1.180 310 M CA -0.238 55.156 55.300 0.156 0.000 1.127 310 M CB 1.018 33.770 32.600 0.253 0.000 1.546 310 M HN 0.297 nan 8.290 nan 0.000 0.461 311 Q N 0.868 120.840 119.800 0.287 0.000 2.312 311 Q HA 0.359 4.680 4.340 -0.031 0.000 0.236 311 Q C -0.894 175.363 176.000 0.428 0.000 0.965 311 Q CA -0.343 55.675 55.803 0.358 0.000 0.894 311 Q CB 1.184 30.049 28.738 0.212 0.000 1.225 311 Q HN 0.504 nan 8.270 nan 0.000 0.478 312 F N 0.572 120.716 119.950 0.324 0.000 2.418 312 F HA 0.184 4.692 4.527 -0.031 0.000 0.341 312 F C -0.173 175.744 175.800 0.194 0.000 1.120 312 F CA 0.436 58.424 58.000 -0.020 0.000 1.232 312 F CB 0.925 39.856 39.000 -0.116 0.000 1.175 312 F HN 0.327 nan 8.300 nan 0.000 0.569 313 S N 1.693 117.227 115.700 -0.276 0.000 2.569 313 S HA 0.736 5.188 4.470 -0.031 0.000 0.280 313 S C -0.820 173.764 174.600 -0.026 0.000 1.111 313 S CA -0.662 57.560 58.200 0.036 0.000 0.887 313 S CB 2.027 65.216 63.200 -0.019 0.000 1.095 313 S HN 0.796 nan 8.310 nan 0.000 0.476 314 T N -1.211 113.428 114.554 0.141 0.000 2.843 314 T HA 0.440 4.772 4.350 -0.031 0.000 0.302 314 T C 1.093 175.831 174.700 0.064 0.000 1.232 314 T CA -1.058 61.096 62.100 0.089 0.000 1.009 314 T CB 0.709 69.671 68.868 0.156 0.000 1.254 314 T HN 0.832 nan 8.240 nan 0.000 0.504 315 W N 2.106 123.465 121.300 0.098 0.000 2.304 315 W HA -0.186 4.455 4.660 -0.031 0.000 0.315 315 W C 0.642 177.200 176.519 0.064 0.000 1.233 315 W CA 2.145 59.534 57.345 0.073 0.000 1.261 315 W CB -1.240 28.261 29.460 0.069 0.000 1.150 315 W HN 0.783 nan 8.180 nan 0.000 0.494 316 D N 0.057 119.936 120.400 -0.869 0.000 2.363 316 D HA -0.052 4.569 4.640 -0.031 0.000 0.226 316 D C -0.387 175.688 176.300 -0.375 0.000 1.020 316 D CA 0.300 53.810 54.000 -0.817 0.000 0.892 316 D CB -0.850 39.051 40.800 -1.498 0.000 0.900 316 D HN 0.274 nan 8.370 nan 0.000 0.531 317 N N 0.487 119.043 118.700 -0.240 0.000 2.701 317 N HA 0.042 4.764 4.740 -0.031 0.000 0.258 317 N C -2.069 173.367 175.510 -0.125 0.000 1.262 317 N CA -0.400 52.497 53.050 -0.255 0.000 0.780 317 N CB 1.133 39.350 38.487 -0.450 0.000 1.380 317 N HN -0.123 nan 8.380 nan 0.000 0.548 318 D N 1.766 122.107 120.400 -0.099 0.000 2.225 318 D HA 0.301 4.923 4.640 -0.031 0.000 0.248 318 D C -0.599 175.672 176.300 -0.049 0.000 1.096 318 D CA -0.090 53.887 54.000 -0.039 0.000 0.863 318 D CB 0.854 41.638 40.800 -0.026 0.000 1.156 318 D HN 0.620 nan 8.370 nan 0.000 0.450 319 N N 1.973 120.673 118.700 -0.000 0.000 2.381 319 N HA 0.110 4.832 4.740 -0.031 0.000 0.257 319 N C -1.250 174.297 175.510 0.062 0.000 1.409 319 N CA -0.548 52.513 53.050 0.017 0.000 0.836 319 N CB 0.701 39.208 38.487 0.033 0.000 1.384 319 N HN 0.395 nan 8.380 nan 0.000 0.490 320 D N -0.512 119.932 120.400 0.073 0.000 2.432 320 D HA 0.228 4.849 4.640 -0.031 0.000 0.258 320 D C 0.043 176.420 176.300 0.128 0.000 1.146 320 D CA -0.525 53.545 54.000 0.117 0.000 1.015 320 D CB 0.840 41.734 40.800 0.156 0.000 1.107 320 D HN -0.280 nan 8.370 nan 0.000 0.529 321 K N 0.390 120.890 120.400 0.167 0.000 2.765 321 K HA 0.272 4.573 4.320 -0.031 0.000 0.246 321 K C -1.125 175.620 176.600 0.241 0.000 1.254 321 K CA -0.486 55.928 56.287 0.211 0.000 1.219 321 K CB -0.774 31.885 32.500 0.264 0.000 1.747 321 K HN 0.445 nan 8.250 nan 0.000 0.372 322 F N 0.735 120.678 119.950 -0.012 0.000 2.604 322 F HA 0.137 4.646 4.527 -0.031 0.000 0.316 322 F C 1.006 176.776 175.800 -0.049 0.000 1.136 322 F CA -1.769 56.183 58.000 -0.081 0.000 0.989 322 F CB 1.424 40.359 39.000 -0.109 0.000 1.258 322 F HN 0.284 nan 8.300 nan 0.000 0.451 323 E N 2.708 122.782 120.200 -0.209 0.000 2.267 323 E HA 0.084 4.415 4.350 -0.031 0.000 0.197 323 E C 0.896 177.016 176.600 -0.800 0.000 0.998 323 E CA 1.110 57.288 56.400 -0.370 0.000 0.830 323 E CB 0.033 29.636 29.700 -0.161 0.000 0.751 323 E HN 0.691 nan 8.360 nan 0.000 0.491 324 G N 0.915 108.429 108.800 -2.144 0.000 2.882 324 G HA2 0.175 4.116 3.960 -0.031 0.000 0.164 324 G HA3 0.175 4.116 3.960 -0.031 0.000 0.164 324 G C -0.868 173.437 174.900 -0.991 0.000 1.429 324 G CA -0.548 43.487 45.100 -1.774 0.000 1.059 324 G HN 0.229 nan 8.290 nan 0.000 0.581 325 N N -1.404 117.099 118.700 -0.328 0.000 2.609 325 N HA 0.214 4.936 4.740 -0.031 0.000 0.268 325 N C 0.785 176.453 175.510 0.264 0.000 1.106 325 N CA -0.745 52.331 53.050 0.044 0.000 0.823 325 N CB 0.947 39.462 38.487 0.046 0.000 1.263 325 N HN 0.302 nan 8.380 nan 0.000 0.533 326 c N 1.708 120.514 118.600 0.343 0.000 2.413 326 c HA -0.151 4.400 4.570 -0.031 0.000 0.278 326 c C 2.826 177.020 174.090 0.173 0.000 1.224 326 c CA 1.410 57.867 56.329 0.213 0.000 1.732 326 c CB -1.211 41.396 42.510 0.163 0.000 2.050 326 c HN 0.897 nan 8.230 nan 0.000 0.463 327 A N 0.152 123.071 122.820 0.165 0.000 2.032 327 A HA -0.246 4.056 4.320 -0.031 0.000 0.221 327 A C 1.942 179.650 177.584 0.208 0.000 1.165 327 A CA 2.362 54.497 52.037 0.163 0.000 0.645 327 A CB -0.523 18.543 19.000 0.110 0.000 0.807 327 A HN 0.692 nan 8.150 nan 0.000 0.453 328 E N 0.091 120.418 120.200 0.210 0.000 2.005 328 E HA -0.181 4.150 4.350 -0.031 0.000 0.191 328 E C 2.169 178.868 176.600 0.165 0.000 0.987 328 E CA 1.758 58.278 56.400 0.201 0.000 0.814 328 E CB -0.445 29.361 29.700 0.178 0.000 0.772 328 E HN 0.685 nan 8.360 nan 0.000 0.453 329 Q N -0.190 119.714 119.800 0.173 0.000 2.135 329 Q HA -0.172 4.149 4.340 -0.031 0.000 0.204 329 Q C 1.217 177.332 176.000 0.191 0.000 0.981 329 Q CA 1.607 57.521 55.803 0.186 0.000 0.856 329 Q CB -0.096 28.756 28.738 0.191 0.000 0.902 329 Q HN 0.325 nan 8.270 nan 0.000 0.425 330 D N -0.761 119.749 120.400 0.183 0.000 2.350 330 D HA 0.118 4.740 4.640 -0.031 0.000 0.213 330 D C 0.189 176.618 176.300 0.215 0.000 1.031 330 D CA 0.629 54.765 54.000 0.225 0.000 0.861 330 D CB 0.276 41.230 40.800 0.255 0.000 0.926 330 D HN 0.322 nan 8.370 nan 0.000 0.520 331 G N 1.151 110.057 108.800 0.177 0.000 2.325 331 G HA2 -0.066 3.875 3.960 -0.031 0.000 0.274 331 G HA3 -0.066 3.875 3.960 -0.031 0.000 0.274 331 G C 0.255 175.244 174.900 0.148 0.000 0.921 331 G CA 0.778 45.967 45.100 0.149 0.000 1.340 331 G HN 0.579 nan 8.290 nan 0.000 0.447 332 S N -0.563 115.233 115.700 0.161 0.000 2.655 332 S HA 0.874 5.326 4.470 -0.031 0.000 0.273 332 S C -0.150 174.422 174.600 -0.047 0.000 1.177 332 S CA 0.133 58.399 58.200 0.109 0.000 0.918 332 S CB 1.154 64.307 63.200 -0.078 0.000 1.217 332 S HN 2.066 nan 8.310 nan 0.000 0.492 333 G N -0.380 108.216 108.800 -0.340 0.000 2.662 333 G HA2 0.662 4.603 3.960 -0.031 0.000 0.302 333 G HA3 0.662 4.603 3.960 -0.031 0.000 0.302 333 G C -1.563 172.888 174.900 -0.749 0.000 1.389 333 G CA -0.561 43.990 45.100 -0.914 0.000 0.998 333 G HN 0.849 nan 8.290 nan 0.000 0.502 334 W N 1.676 121.990 121.300 -1.642 0.000 2.748 334 W HA 0.265 4.906 4.660 -0.031 0.000 0.436 334 W C -1.369 174.314 176.519 -1.393 0.000 1.018 334 W CA -1.003 55.523 57.345 -1.365 0.000 1.152 334 W CB 0.898 30.133 29.460 -0.375 0.000 1.471 334 W HN 0.457 nan 8.180 nan 0.000 0.594 335 W N 4.744 125.698 121.300 -0.577 0.000 1.978 335 W HA 0.257 4.898 4.660 -0.031 0.000 0.373 335 W C -0.035 176.632 176.519 0.247 0.000 0.813 335 W CA -0.360 56.870 57.345 -0.190 0.000 1.571 335 W CB -0.103 29.227 29.460 -0.217 0.000 1.746 335 W HN -0.140 nan 8.180 nan 0.000 0.302 336 M N 1.642 121.397 119.600 0.259 0.000 2.238 336 M HA 0.008 4.470 4.480 -0.031 0.000 0.347 336 M C 0.984 177.415 176.300 0.217 0.000 1.173 336 M CA 0.505 55.983 55.300 0.295 0.000 1.147 336 M CB 0.815 33.524 32.600 0.181 0.000 1.547 336 M HN 0.260 nan 8.290 nan 0.000 0.455 337 N N 2.037 120.837 118.700 0.167 0.000 3.048 337 N HA 0.207 4.929 4.740 -0.031 0.000 0.225 337 N C -0.404 175.165 175.510 0.098 0.000 1.103 337 N CA 0.565 53.672 53.050 0.095 0.000 1.182 337 N CB 0.868 39.344 38.487 -0.018 0.000 1.553 337 N HN 0.665 nan 8.380 nan 0.000 0.584 338 K N 0.268 120.671 120.400 0.005 0.000 3.395 338 K HA 0.244 4.545 4.320 -0.031 0.000 0.175 338 K C -0.842 175.569 176.600 -0.316 0.000 1.218 338 K CA -0.185 55.988 56.287 -0.190 0.000 0.720 338 K CB -0.673 31.678 32.500 -0.249 0.000 1.015 338 K HN 0.269 nan 8.250 nan 0.000 0.513 339 c N -0.141 118.235 118.600 -0.373 0.000 2.374 339 c HA 0.331 4.883 4.570 -0.031 0.000 0.412 339 c C 0.278 174.349 174.090 -0.032 0.000 1.421 339 c CA 0.417 56.600 56.329 -0.243 0.000 2.484 339 c CB -0.102 42.193 42.510 -0.359 0.000 2.598 339 c HN 0.882 nan 8.230 nan 0.000 0.584 340 H N -2.811 116.210 119.070 -0.083 0.000 2.981 340 H HA 0.666 5.203 4.556 -0.031 0.000 0.327 340 H C -0.324 175.110 175.328 0.177 0.000 1.342 340 H CA 0.019 56.147 56.048 0.134 0.000 1.123 340 H CB 0.899 30.794 29.762 0.222 0.000 1.851 340 H HN -0.082 nan 8.280 nan 0.000 0.531 341 A N 0.384 123.554 122.820 0.582 0.000 2.390 341 A HA 0.613 4.914 4.320 -0.031 0.000 0.225 341 A C 0.698 178.423 177.584 0.235 0.000 1.232 341 A CA 0.427 52.727 52.037 0.439 0.000 0.964 341 A CB 0.150 19.338 19.000 0.313 0.000 1.064 341 A HN 1.140 nan 8.150 nan 0.000 0.525 342 G N -1.003 108.014 108.800 0.361 0.000 2.719 342 G HA2 0.495 4.436 3.960 -0.031 0.000 0.284 342 G HA3 0.495 4.436 3.960 -0.031 0.000 0.284 342 G C -1.237 173.577 174.900 -0.144 0.000 1.488 342 G CA -0.188 44.962 45.100 0.083 0.000 1.139 342 G HN 0.291 nan 8.290 nan 0.000 0.552 343 H N 4.218 123.002 119.070 -0.477 0.000 2.429 343 H HA 0.197 4.734 4.556 -0.031 0.000 0.237 343 H C 1.241 176.045 175.328 -0.873 0.000 1.378 343 H CA -0.488 54.929 56.048 -1.051 0.000 1.170 343 H CB 0.581 29.787 29.762 -0.927 0.000 1.671 343 H HN 0.393 nan 8.280 nan 0.000 0.541 344 L N 0.194 120.843 121.223 -0.957 0.000 2.263 344 L HA -0.195 4.126 4.340 -0.031 0.000 0.216 344 L C 0.753 177.330 176.870 -0.489 0.000 1.111 344 L CA 0.993 55.537 54.840 -0.494 0.000 0.773 344 L CB -0.193 41.820 42.059 -0.077 0.000 0.906 344 L HN 0.430 nan 8.230 nan 0.000 0.439 345 N N 0.338 118.622 118.700 -0.692 0.000 2.380 345 N HA 0.146 4.867 4.740 -0.031 0.000 0.255 345 N C 0.580 175.742 175.510 -0.580 0.000 1.158 345 N CA 0.133 52.957 53.050 -0.376 0.000 0.878 345 N CB 0.573 39.189 38.487 0.215 0.000 1.138 345 N HN 0.158 nan 8.380 nan 0.000 0.509 346 G N -0.516 107.853 108.800 -0.718 0.000 2.563 346 G HA2 0.331 4.273 3.960 -0.031 0.000 0.283 346 G HA3 0.331 4.273 3.960 -0.031 0.000 0.283 346 G C -0.041 174.667 174.900 -0.319 0.000 1.309 346 G CA -0.364 44.407 45.100 -0.549 0.000 1.022 346 G HN 0.011 nan 8.290 nan 0.000 0.501 347 V N 0.024 119.784 119.914 -0.258 0.000 2.572 347 V HA 0.022 4.124 4.120 -0.031 0.000 0.291 347 V C -0.269 175.528 176.094 -0.496 0.000 1.039 347 V CA -0.182 61.894 62.300 -0.374 0.000 1.055 347 V CB 0.785 32.282 31.823 -0.543 0.000 0.969 347 V HN 0.497 nan 8.190 nan 0.000 0.482 348 Y N 5.985 126.024 120.300 -0.435 0.000 2.613 348 Y HA 0.311 4.842 4.550 -0.031 0.000 0.354 348 Y C -0.248 175.475 175.900 -0.295 0.000 1.063 348 Y CA -0.335 57.592 58.100 -0.289 0.000 1.384 348 Y CB -0.248 38.121 38.460 -0.152 0.000 1.199 348 Y HN 0.552 nan 8.280 nan 0.000 0.517 349 Y N 3.697 123.852 120.300 -0.242 0.000 2.336 349 Y HA 0.203 4.735 4.550 -0.031 0.000 0.335 349 Y C 0.443 176.227 175.900 -0.193 0.000 1.046 349 Y CA -0.809 57.166 58.100 -0.209 0.000 1.198 349 Y CB 0.586 38.799 38.460 -0.411 0.000 1.182 349 Y HN 0.402 nan 8.280 nan 0.000 0.502 350 Q N 1.466 121.309 119.800 0.071 0.000 2.364 350 Q HA 0.205 4.527 4.340 -0.031 0.000 0.267 350 Q C 1.315 176.949 176.000 -0.610 0.000 0.999 350 Q CA 1.045 56.773 55.803 -0.125 0.000 0.886 350 Q CB 0.887 29.640 28.738 0.025 0.000 1.243 350 Q HN 1.042 nan 8.270 nan 0.000 0.415 351 G N 1.528 109.398 108.800 -1.550 0.000 2.550 351 G HA2 -0.374 3.567 3.960 -0.031 0.000 0.233 351 G HA3 -0.374 3.567 3.960 -0.031 0.000 0.233 351 G C 0.768 174.555 174.900 -1.856 0.000 1.170 351 G CA 0.616 44.809 45.100 -1.512 0.000 0.693 351 G HN 1.433 nan 8.290 nan 0.000 0.512 352 G N -1.893 106.250 108.800 -1.094 0.000 2.981 352 G HA2 0.027 3.969 3.960 -0.031 0.000 0.198 352 G HA3 0.027 3.969 3.960 -0.031 0.000 0.198 352 G C 0.405 175.263 174.900 -0.071 0.000 1.806 352 G CA 0.593 45.242 45.100 -0.751 0.000 1.374 352 G HN 1.688 nan 8.290 nan 0.000 0.555 353 T N 2.964 117.662 114.554 0.240 0.000 2.769 353 T HA 0.536 4.868 4.350 -0.031 0.000 0.293 353 T C -0.265 174.541 174.700 0.176 0.000 0.931 353 T CA 0.995 63.284 62.100 0.314 0.000 1.139 353 T CB 0.075 69.046 68.868 0.172 0.000 0.881 353 T HN 0.862 nan 8.240 nan 0.000 0.532 354 Y N 0.522 120.819 120.300 -0.005 0.000 2.605 354 Y HA 0.795 5.326 4.550 -0.031 0.000 0.343 354 Y C -0.009 175.848 175.900 -0.072 0.000 1.036 354 Y CA -1.914 56.096 58.100 -0.151 0.000 1.065 354 Y CB 0.827 38.985 38.460 -0.504 0.000 1.288 354 Y HN 0.555 nan 8.280 nan 0.000 0.481 355 S N 0.433 116.002 115.700 -0.218 0.000 2.747 355 S HA 0.362 4.814 4.470 -0.031 0.000 0.300 355 S C 0.627 174.965 174.600 -0.436 0.000 1.121 355 S CA -0.780 57.130 58.200 -0.483 0.000 0.995 355 S CB 1.829 64.807 63.200 -0.370 0.000 1.113 355 S HN 0.895 nan 8.310 nan 0.000 0.547 356 K N -0.191 119.722 120.400 -0.812 0.000 2.362 356 K HA -0.004 4.298 4.320 -0.031 0.000 0.200 356 K C 1.882 178.417 176.600 -0.109 0.000 1.046 356 K CA 0.926 56.971 56.287 -0.403 0.000 0.952 356 K CB -0.704 31.501 32.500 -0.490 0.000 0.753 356 K HN 0.701 nan 8.250 nan 0.000 0.466 357 A N 0.318 123.049 122.820 -0.148 0.000 1.930 357 A HA -0.090 4.212 4.320 -0.031 0.000 0.217 357 A C 2.089 179.678 177.584 0.007 0.000 1.175 357 A CA 1.647 53.643 52.037 -0.069 0.000 0.627 357 A CB -0.367 18.581 19.000 -0.088 0.000 0.815 357 A HN 0.306 nan 8.150 nan 0.000 0.443 358 S N 0.074 115.791 115.700 0.029 0.000 2.344 358 S HA -0.076 4.375 4.470 -0.031 0.000 0.217 358 S C 1.351 176.064 174.600 0.188 0.000 1.033 358 S CA 1.199 59.455 58.200 0.093 0.000 1.017 358 S CB -0.999 62.200 63.200 -0.001 0.000 0.941 358 S HN 0.851 nan 8.310 nan 0.000 0.430 359 T N 1.879 116.592 114.554 0.265 0.000 2.750 359 T HA 0.033 4.364 4.350 -0.031 0.000 0.277 359 T C -1.923 172.903 174.700 0.211 0.000 0.996 359 T CA -0.912 61.387 62.100 0.332 0.000 1.195 359 T CB 0.195 69.317 68.868 0.424 0.000 0.963 359 T HN 0.010 nan 8.240 nan 0.000 0.516 360 P HA -0.157 nan 4.420 nan 0.000 0.216 360 P C 1.209 178.569 177.300 0.100 0.000 1.167 360 P CA 1.625 64.804 63.100 0.132 0.000 0.914 360 P CB -0.020 31.759 31.700 0.132 0.000 0.793 361 N N -2.670 116.107 118.700 0.128 0.000 2.422 361 N HA 0.101 4.822 4.740 -0.031 0.000 0.181 361 N C 1.037 176.468 175.510 -0.131 0.000 1.080 361 N CA 0.694 53.782 53.050 0.063 0.000 0.893 361 N CB 0.170 38.798 38.487 0.235 0.000 0.973 361 N HN 0.180 nan 8.380 nan 0.000 0.456 362 G N 0.118 108.894 108.800 -0.040 0.000 2.179 362 G HA2 -0.230 3.712 3.960 -0.031 0.000 0.220 362 G HA3 -0.230 3.712 3.960 -0.031 0.000 0.220 362 G C -0.489 174.391 174.900 -0.033 0.000 0.990 362 G CA -0.387 44.666 45.100 -0.079 0.000 0.646 362 G HN 0.215 nan 8.290 nan 0.000 0.517 363 Y N 0.569 120.966 120.300 0.162 0.000 2.403 363 Y HA 0.684 5.215 4.550 -0.031 0.000 0.323 363 Y C 0.836 176.728 175.900 -0.013 0.000 1.226 363 Y CA -0.572 57.548 58.100 0.033 0.000 1.235 363 Y CB 1.433 39.863 38.460 -0.050 0.000 1.248 363 Y HN 0.397 nan 8.280 nan 0.000 0.489 364 A N 1.656 124.391 122.820 -0.141 0.000 2.410 364 A HA 0.162 4.463 4.320 -0.031 0.000 0.292 364 A C 0.508 178.165 177.584 0.122 0.000 1.232 364 A CA -0.106 51.788 52.037 -0.239 0.000 0.893 364 A CB -1.119 17.493 19.000 -0.645 0.000 1.131 364 A HN 0.997 nan 8.150 nan 0.000 0.530 365 N N 2.543 121.428 118.700 0.309 0.000 2.171 365 N HA 0.142 4.864 4.740 -0.031 0.000 0.212 365 N C 0.848 176.533 175.510 0.293 0.000 1.184 365 N CA 0.118 53.358 53.050 0.316 0.000 0.888 365 N CB 0.399 39.065 38.487 0.298 0.000 1.038 365 N HN 0.556 nan 8.380 nan 0.000 0.517 366 G N 1.300 110.258 108.800 0.264 0.000 2.590 366 G HA2 0.214 4.156 3.960 -0.031 0.000 0.276 366 G HA3 0.214 4.156 3.960 -0.031 0.000 0.276 366 G C 0.055 174.958 174.900 0.004 0.000 1.337 366 G CA -0.618 44.492 45.100 0.017 0.000 1.030 366 G HN 0.240 nan 8.290 nan 0.000 0.534 367 I N 1.597 122.102 120.570 -0.109 0.000 2.268 367 I HA 0.153 4.304 4.170 -0.031 0.000 0.298 367 I C 0.685 176.807 176.117 0.009 0.000 1.185 367 I CA 0.119 61.340 61.300 -0.131 0.000 1.548 367 I CB -0.872 36.995 38.000 -0.222 0.000 1.492 367 I HN 0.268 nan 8.210 nan 0.000 0.711 368 I N 1.137 121.766 120.570 0.098 0.000 3.062 368 I HA 0.516 4.667 4.170 -0.031 0.000 0.318 368 I C -0.487 175.820 176.117 0.316 0.000 1.026 368 I CA -0.550 60.875 61.300 0.208 0.000 1.096 368 I CB 2.184 40.311 38.000 0.213 0.000 1.348 368 I HN 0.556 nan 8.210 nan 0.000 0.543 369 W N 2.589 123.932 121.300 0.072 0.000 1.729 369 W HA 0.321 4.962 4.660 -0.031 0.000 0.307 369 W C 0.378 176.896 176.519 -0.002 0.000 1.029 369 W CA -0.049 57.318 57.345 0.038 0.000 0.917 369 W CB 0.871 30.359 29.460 0.047 0.000 0.861 369 W HN 0.962 nan 8.180 nan 0.000 0.277 370 A N 1.791 124.467 122.820 -0.240 0.000 1.916 370 A HA -0.379 3.923 4.320 -0.031 0.000 0.224 370 A C 1.881 179.077 177.584 -0.645 0.000 1.366 370 A CA 3.471 55.120 52.037 -0.646 0.000 0.692 370 A CB -1.396 16.785 19.000 -1.365 0.000 0.841 370 A HN 0.862 nan 8.150 nan 0.000 0.480 371 T N -6.663 107.553 114.554 -0.563 0.000 3.438 371 T HA -0.020 4.311 4.350 -0.031 0.000 0.263 371 T C 0.501 175.347 174.700 0.243 0.000 1.199 371 T CA 1.446 63.453 62.100 -0.155 0.000 1.019 371 T CB -0.419 68.390 68.868 -0.099 0.000 0.942 371 T HN 0.759 nan 8.240 nan 0.000 0.562 372 W N -0.028 121.297 121.300 0.042 0.000 1.090 372 W HA 0.367 5.009 4.660 -0.031 0.000 0.168 372 W C -0.675 175.915 176.519 0.118 0.000 0.705 372 W CA -0.469 56.958 57.345 0.138 0.000 0.686 372 W CB 0.897 30.511 29.460 0.257 0.000 0.796 372 W HN -0.105 nan 8.180 nan 0.000 0.443 373 K N -0.386 120.101 120.400 0.144 0.000 2.571 373 K HA 0.320 4.621 4.320 -0.031 0.000 0.289 373 K C -0.634 176.006 176.600 0.066 0.000 1.028 373 K CA -0.564 55.766 56.287 0.072 0.000 0.895 373 K CB 1.173 33.850 32.500 0.295 0.000 1.534 373 K HN -0.326 nan 8.250 nan 0.000 0.421 374 T N 0.026 114.644 114.554 0.107 0.000 2.899 374 T HA 0.188 4.519 4.350 -0.031 0.000 0.284 374 T C 1.308 176.085 174.700 0.128 0.000 1.004 374 T CA -0.184 61.990 62.100 0.123 0.000 1.043 374 T CB 0.617 69.578 68.868 0.155 0.000 1.013 374 T HN 0.589 nan 8.240 nan 0.000 0.518 375 R N 1.226 121.744 120.500 0.031 0.000 2.241 375 R HA -0.029 4.292 4.340 -0.031 0.000 0.224 375 R C 0.507 176.555 176.300 -0.420 0.000 1.101 375 R CA 1.182 57.177 56.100 -0.176 0.000 0.995 375 R CB -0.256 29.827 30.300 -0.362 0.000 0.870 375 R HN 0.665 nan 8.270 nan 0.000 0.463 376 W N 0.161 121.429 121.300 -0.053 0.000 2.987 376 W HA 0.286 4.927 4.660 -0.031 0.000 0.441 376 W C -0.784 175.639 176.519 -0.160 0.000 0.853 376 W CA -0.866 56.179 57.345 -0.501 0.000 2.222 376 W CB 0.223 29.395 29.460 -0.480 0.000 1.139 376 W HN -0.007 nan 8.180 nan 0.000 0.819 377 Y N 1.761 122.213 120.300 0.253 0.000 2.301 377 Y HA 0.361 4.893 4.550 -0.031 0.000 0.325 377 Y C -0.098 176.031 175.900 0.381 0.000 1.103 377 Y CA -1.742 56.552 58.100 0.325 0.000 1.182 377 Y CB 0.792 39.349 38.460 0.162 0.000 1.139 377 Y HN -0.088 nan 8.280 nan 0.000 0.443 378 S N 6.426 122.113 115.700 -0.022 0.000 2.499 378 S HA 0.538 4.990 4.470 -0.031 0.000 0.279 378 S C 0.169 174.637 174.600 -0.220 0.000 1.219 378 S CA -1.007 57.134 58.200 -0.098 0.000 1.062 378 S CB 0.828 63.946 63.200 -0.136 0.000 0.978 378 S HN 0.591 nan 8.310 nan 0.000 0.489 379 M N 2.706 122.237 119.600 -0.115 0.000 2.206 379 M HA 0.144 4.605 4.480 -0.031 0.000 0.288 379 M C 1.470 177.615 176.300 -0.257 0.000 1.126 379 M CA 0.495 55.738 55.300 -0.094 0.000 1.152 379 M CB -0.304 32.253 32.600 -0.071 0.000 1.383 379 M HN 0.994 nan 8.290 nan 0.000 0.437 380 K N 0.393 120.480 120.400 -0.522 0.000 2.262 380 K HA 0.131 4.432 4.320 -0.031 0.000 0.200 380 K C -0.133 176.230 176.600 -0.395 0.000 1.058 380 K CA 0.736 56.431 56.287 -0.986 0.000 0.974 380 K CB 0.691 32.179 32.500 -1.687 0.000 0.910 380 K HN 0.482 nan 8.250 nan 0.000 0.484 381 K N 0.912 121.134 120.400 -0.296 0.000 2.397 381 K HA 0.301 4.602 4.320 -0.031 0.000 0.253 381 K C -1.444 175.039 176.600 -0.195 0.000 0.932 381 K CA -0.527 55.643 56.287 -0.196 0.000 0.795 381 K CB 2.358 34.741 32.500 -0.196 0.000 1.159 381 K HN -0.124 nan 8.250 nan 0.000 0.424 382 T N 0.725 115.166 114.554 -0.188 0.000 2.912 382 T HA 0.423 4.754 4.350 -0.031 0.000 0.299 382 T C -1.355 173.200 174.700 -0.242 0.000 1.052 382 T CA -0.560 61.403 62.100 -0.228 0.000 0.996 382 T CB 1.873 70.614 68.868 -0.211 0.000 1.070 382 T HN 0.578 nan 8.240 nan 0.000 0.465 383 T N 3.130 117.514 114.554 -0.283 0.000 3.395 383 T HA 0.558 4.890 4.350 -0.031 0.000 0.330 383 T C -1.506 172.983 174.700 -0.352 0.000 1.076 383 T CA -0.598 61.319 62.100 -0.306 0.000 1.070 383 T CB 0.519 69.227 68.868 -0.267 0.000 1.119 383 T HN 0.494 nan 8.240 nan 0.000 0.462 384 M N 5.623 124.946 119.600 -0.462 0.000 2.114 384 M HA 0.506 4.968 4.480 -0.031 0.000 0.332 384 M C -0.415 175.579 176.300 -0.511 0.000 1.014 384 M CA -0.694 54.259 55.300 -0.579 0.000 0.956 384 M CB 1.711 33.727 32.600 -0.973 0.000 1.551 384 M HN 0.551 nan 8.290 nan 0.000 0.427 385 K N 4.644 124.932 120.400 -0.187 0.000 2.427 385 K HA 0.807 5.108 4.320 -0.031 0.000 0.252 385 K C -1.170 175.649 176.600 0.365 0.000 0.931 385 K CA -0.834 55.520 56.287 0.111 0.000 0.793 385 K CB 2.212 34.753 32.500 0.069 0.000 1.211 385 K HN 0.811 nan 8.250 nan 0.000 0.426 386 I N 0.145 121.000 120.570 0.475 0.000 2.982 386 I HA 0.750 4.902 4.170 -0.031 0.000 0.312 386 I C -0.566 175.818 176.117 0.447 0.000 1.041 386 I CA -1.316 60.279 61.300 0.492 0.000 1.053 386 I CB 1.737 40.016 38.000 0.464 0.000 1.248 386 I HN 0.880 nan 8.210 nan 0.000 0.471 387 I N 1.459 122.238 120.570 0.349 0.000 2.793 387 I HA 0.345 4.497 4.170 -0.031 0.000 0.295 387 I C -2.873 173.163 176.117 -0.135 0.000 1.610 387 I CA -1.770 59.526 61.300 -0.007 0.000 0.986 387 I CB 2.844 40.470 38.000 -0.623 0.000 1.402 387 I HN 0.385 nan 8.210 nan 0.000 0.500 388 P HA 0.004 nan 4.420 nan 0.000 0.258 388 P C 0.249 177.403 177.300 -0.245 0.000 1.187 388 P CA 0.410 63.192 63.100 -0.529 0.000 0.767 388 P CB 0.030 31.468 31.700 -0.436 0.000 0.770 389 F N 5.838 125.652 119.950 -0.227 0.000 2.085 389 F HA -0.328 4.180 4.527 -0.031 0.000 0.299 389 F C 1.688 177.419 175.800 -0.115 0.000 1.096 389 F CA 2.016 59.953 58.000 -0.106 0.000 1.227 389 F CB -0.531 38.450 39.000 -0.031 0.000 0.983 389 F HN 0.366 nan 8.300 nan 0.000 0.482 390 N N 0.472 119.079 118.700 -0.155 0.000 2.734 390 N HA -0.181 4.540 4.740 -0.031 0.000 0.201 390 N C 1.356 176.704 175.510 -0.271 0.000 1.458 390 N CA 0.748 53.668 53.050 -0.217 0.000 0.931 390 N CB -0.401 38.041 38.487 -0.076 0.000 1.119 390 N HN 0.397 nan 8.380 nan 0.000 0.454 391 R N -0.423 119.869 120.500 -0.347 0.000 2.342 391 R HA 0.288 4.610 4.340 -0.031 0.000 0.204 391 R C -0.270 175.843 176.300 -0.312 0.000 0.882 391 R CA -0.178 55.733 56.100 -0.313 0.000 1.041 391 R CB 0.087 30.171 30.300 -0.361 0.000 1.188 391 R HN 0.179 nan 8.270 nan 0.000 0.598 392 L N 2.179 123.178 121.223 -0.373 0.000 2.259 392 L HA 0.397 4.719 4.340 -0.031 0.000 0.288 392 L C -1.181 175.522 176.870 -0.277 0.000 1.051 392 L CA 0.534 55.219 54.840 -0.258 0.000 0.824 392 L CB 0.815 42.777 42.059 -0.162 0.000 1.206 392 L HN 0.345 nan 8.230 nan 0.000 0.429 393 T N 6.553 121.002 114.554 -0.174 0.000 2.626 393 T HA -0.151 4.181 4.350 -0.031 0.000 0.494 393 T C 0.175 174.774 174.700 -0.169 0.000 0.803 393 T CA 0.736 62.755 62.100 -0.137 0.000 2.618 393 T CB -1.311 67.497 68.868 -0.101 0.000 1.693 393 T HN 0.959 nan 8.240 nan 0.000 0.539 394 I N 0.000 120.492 120.570 -0.131 0.000 2.984 394 I HA 0.000 4.151 4.170 -0.031 0.000 0.288 394 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 394 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494