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 3hhi_1_B DATA FIRST_RESID 78 DATA SEQUENCE SILPKRRFTE EEARAPLPSS FDSAEAWPNc PTIPQIADQS AcGSCWAVAA DATA SEQUENCE ASAMSDRFcT MGGVQDVHIS AGDLLAcCSD CGDGcNGGDP DRAWAYFSST DATA SEQUENCE GLVSDYcQPY PFPHcSHHSK SKNGYPPcSQ FNFDTPKcDY TcDDPTIPVV DATA SEQUENCE NYRSWTSYAL QGEDDYMREL FFRGPFEVAF DVYEDFIAYN SGVYHHVSGQ DATA SEQUENCE YLGGHAVRLV GWGTSNGVPY WKIANSWNTE WGMDGYFLIR RGSSECGIED DATA SEQUENCE GGSAGIPLAP 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.609 174.600 0.014 0.000 1.055 78 S CA 0.000 58.211 58.200 0.018 0.000 1.107 78 S CB 0.000 63.210 63.200 0.016 0.000 0.593 79 I N 2.307 122.888 120.570 0.018 0.000 3.001 79 I HA 0.307 4.472 4.170 -0.008 0.000 0.268 79 I C 0.059 176.187 176.117 0.018 0.000 1.267 79 I CA 0.546 61.858 61.300 0.019 0.000 1.472 79 I CB -0.220 37.795 38.000 0.025 0.000 1.089 79 I HN 0.386 nan 8.210 nan 0.000 0.468 80 L N 2.562 123.793 121.223 0.013 0.000 2.343 80 L HA 0.501 4.836 4.340 -0.008 0.000 0.275 80 L C -2.056 174.815 176.870 0.001 0.000 1.056 80 L CA -2.131 52.712 54.840 0.005 0.000 0.804 80 L CB 0.430 42.479 42.059 -0.017 0.000 1.203 80 L HN -0.077 nan 8.230 nan 0.000 0.440 81 P HA 0.099 nan 4.420 nan 0.000 0.271 81 P C -1.109 176.181 177.300 -0.015 0.000 1.218 81 P CA -0.398 62.697 63.100 -0.008 0.000 0.780 81 P CB 0.544 32.237 31.700 -0.012 0.000 0.901 82 K N 1.763 122.139 120.400 -0.040 0.000 2.401 82 K HA 0.115 4.430 4.320 -0.008 0.000 0.278 82 K C 0.680 177.183 176.600 -0.161 0.000 1.018 82 K CA -0.310 55.935 56.287 -0.070 0.000 0.981 82 K CB 0.265 32.729 32.500 -0.060 0.000 0.933 82 K HN 0.307 nan 8.250 nan 0.000 0.477 83 R N 2.784 123.134 120.500 -0.251 0.000 2.537 83 R HA -0.051 4.284 4.340 -0.008 0.000 0.281 83 R C -0.587 175.391 176.300 -0.537 0.000 0.988 83 R CA 0.935 56.686 56.100 -0.581 0.000 1.077 83 R CB 0.325 30.166 30.300 -0.764 0.000 0.932 83 R HN 0.475 nan 8.270 nan 0.000 0.409 84 R N 4.140 124.293 120.500 -0.578 0.000 2.437 84 R HA 0.317 4.652 4.340 -0.008 0.000 0.310 84 R C -0.821 175.152 176.300 -0.545 0.000 0.955 84 R CA -0.669 55.179 56.100 -0.419 0.000 0.851 84 R CB 1.151 31.306 30.300 -0.242 0.000 1.161 84 R HN 0.403 nan 8.270 nan 0.000 0.446 85 F N 1.015 120.861 119.950 -0.173 0.000 2.384 85 F HA 0.159 4.682 4.527 -0.008 0.000 0.338 85 F C 1.524 177.230 175.800 -0.157 0.000 1.103 85 F CA -0.335 57.553 58.000 -0.187 0.000 1.157 85 F CB 1.138 40.046 39.000 -0.153 0.000 1.167 85 F HN 0.452 nan 8.300 nan 0.000 0.529 86 T N -1.529 113.022 114.554 -0.004 0.000 2.813 86 T HA 0.086 4.431 4.350 -0.008 0.000 0.297 86 T C 1.185 175.881 174.700 -0.007 0.000 1.036 86 T CA -0.376 61.706 62.100 -0.030 0.000 1.044 86 T CB 0.842 69.675 68.868 -0.059 0.000 0.993 86 T HN 0.826 nan 8.240 nan 0.000 0.535 87 E N 0.441 120.637 120.200 -0.007 0.000 2.097 87 E HA -0.251 4.094 4.350 -0.008 0.000 0.196 87 E C 1.777 178.376 176.600 -0.001 0.000 1.000 87 E CA 1.715 58.114 56.400 -0.001 0.000 0.804 87 E CB -0.117 29.583 29.700 0.001 0.000 0.740 87 E HN 0.793 nan 8.360 nan 0.000 0.454 88 E N 0.739 120.938 120.200 -0.002 0.000 2.051 88 E HA -0.173 4.172 4.350 -0.008 0.000 0.192 88 E C 1.972 178.582 176.600 0.017 0.000 0.991 88 E CA 1.494 57.907 56.400 0.022 0.000 0.799 88 E CB -0.110 29.612 29.700 0.037 0.000 0.748 88 E HN 0.367 nan 8.360 nan 0.000 0.449 89 E N 0.238 120.366 120.200 -0.120 0.000 2.085 89 E HA -0.213 4.132 4.350 -0.008 0.000 0.194 89 E C 2.042 178.600 176.600 -0.070 0.000 0.994 89 E CA 1.073 57.285 56.400 -0.312 0.000 0.801 89 E CB -0.210 29.179 29.700 -0.518 0.000 0.743 89 E HN 0.278 nan 8.360 nan 0.000 0.453 90 A N 1.806 124.588 122.820 -0.063 0.000 1.972 90 A HA -0.207 4.108 4.320 -0.008 0.000 0.219 90 A C 2.069 179.616 177.584 -0.062 0.000 1.169 90 A CA 1.671 53.656 52.037 -0.087 0.000 0.635 90 A CB -0.521 18.464 19.000 -0.026 0.000 0.810 90 A HN 0.260 nan 8.150 nan 0.000 0.446 91 R N -0.622 119.869 120.500 -0.014 0.000 2.317 91 R HA 0.486 4.821 4.340 -0.008 0.000 0.208 91 R C 0.713 177.013 176.300 -0.000 0.000 0.914 91 R CA 0.524 56.618 56.100 -0.010 0.000 1.060 91 R CB -0.455 29.847 30.300 0.003 0.000 1.015 91 R HN 0.248 nan 8.270 nan 0.000 0.498 92 A N 3.804 126.649 122.820 0.041 0.000 2.548 92 A HA 0.173 4.488 4.320 -0.008 0.000 0.247 92 A C -1.965 175.551 177.584 -0.115 0.000 1.067 92 A CA -1.133 50.914 52.037 0.017 0.000 0.757 92 A CB -0.168 18.903 19.000 0.117 0.000 0.996 92 A HN 0.295 nan 8.150 nan 0.000 0.504 93 P HA 0.248 nan 4.420 nan 0.000 0.274 93 P C -0.562 176.611 177.300 -0.213 0.000 1.470 93 P CA 0.014 63.035 63.100 -0.133 0.000 1.001 93 P CB 0.195 31.849 31.700 -0.076 0.000 1.332 94 L N 5.949 127.020 121.223 -0.254 0.000 2.456 94 L HA 0.237 4.573 4.340 -0.008 0.000 0.272 94 L C -1.082 175.775 176.870 -0.021 0.000 1.189 94 L CA -1.680 52.992 54.840 -0.279 0.000 0.846 94 L CB -0.265 41.640 42.059 -0.257 0.000 1.111 94 L HN 0.235 nan 8.230 nan 0.000 0.475 95 P HA 0.068 nan 4.420 nan 0.000 0.274 95 P C 0.407 177.906 177.300 0.332 0.000 1.246 95 P CA -0.502 62.697 63.100 0.165 0.000 0.795 95 P CB 0.942 32.729 31.700 0.145 0.000 1.006 96 S N -0.251 115.564 115.700 0.191 0.000 2.447 96 S HA -0.018 4.447 4.470 -0.008 0.000 0.233 96 S C 0.886 175.639 174.600 0.255 0.000 1.006 96 S CA 0.561 58.884 58.200 0.205 0.000 0.957 96 S CB -0.720 62.521 63.200 0.068 0.000 0.773 96 S HN 0.736 nan 8.310 nan 0.000 0.507 97 S N -0.535 115.195 115.700 0.051 0.000 2.564 97 S HA 0.778 5.243 4.470 -0.008 0.000 0.274 97 S C -1.300 172.969 174.600 -0.552 0.000 1.124 97 S CA -0.934 57.075 58.200 -0.320 0.000 0.869 97 S CB 1.661 64.747 63.200 -0.190 0.000 1.105 97 S HN 0.424 nan 8.310 nan 0.000 0.472 98 F N 1.051 120.333 119.950 -1.113 0.000 2.635 98 F HA 0.616 5.139 4.527 -0.007 0.000 0.314 98 F C -2.073 173.379 175.800 -0.579 0.000 1.119 98 F CA -0.336 57.077 58.000 -0.979 0.000 1.000 98 F CB 1.876 39.809 39.000 -1.778 0.000 1.278 98 F HN 0.848 nan 8.300 nan 0.000 0.446 99 D N 2.749 122.583 120.400 -0.944 0.000 2.757 99 D HA 0.385 5.020 4.640 -0.008 0.000 0.249 99 D C -0.050 175.817 176.300 -0.722 0.000 1.168 99 D CA -0.286 53.385 54.000 -0.548 0.000 0.870 99 D CB 2.351 42.943 40.800 -0.347 0.000 1.411 99 D HN 0.383 nan 8.370 nan 0.000 0.525 100 S N 1.937 117.504 115.700 -0.222 0.000 2.368 100 S HA -0.145 4.320 4.470 -0.008 0.000 0.225 100 S C 1.982 176.628 174.600 0.077 0.000 1.030 100 S CA 1.221 59.483 58.200 0.103 0.000 0.999 100 S CB -0.181 63.262 63.200 0.406 0.000 0.844 100 S HN 0.662 nan 8.310 nan 0.000 0.459 101 A N 1.347 124.173 122.820 0.009 0.000 1.972 101 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 101 A C 2.003 179.548 177.584 -0.065 0.000 1.169 101 A CA 1.364 53.415 52.037 0.023 0.000 0.635 101 A CB -0.444 18.570 19.000 0.023 0.000 0.810 101 A HN 0.536 nan 8.150 nan 0.000 0.446 102 E N -0.454 119.628 120.200 -0.197 0.000 2.107 102 E HA -0.046 4.299 4.350 -0.008 0.000 0.191 102 E C 2.322 178.717 176.600 -0.342 0.000 0.982 102 E CA 0.763 57.011 56.400 -0.253 0.000 0.809 102 E CB -0.223 29.286 29.700 -0.318 0.000 0.756 102 E HN 0.619 nan 8.360 nan 0.000 0.459 103 A N 0.795 123.288 122.820 -0.546 0.000 1.933 103 A HA -0.131 4.184 4.320 -0.008 0.000 0.218 103 A C 0.764 177.871 177.584 -0.795 0.000 1.175 103 A CA 0.769 52.316 52.037 -0.816 0.000 0.628 103 A CB -0.131 18.108 19.000 -1.269 0.000 0.814 103 A HN 0.305 nan 8.150 nan 0.000 0.444 104 W N -0.135 121.107 121.300 -0.097 0.000 2.165 104 W HA 0.305 4.960 4.660 -0.009 0.000 0.288 104 W C -2.317 174.180 176.519 -0.038 0.000 0.900 104 W CA -1.758 55.562 57.345 -0.041 0.000 1.914 104 W CB 0.373 29.831 29.460 -0.003 0.000 2.091 104 W HN 0.309 nan 8.180 nan 0.000 0.399 105 P HA -0.135 nan 4.420 nan 0.000 0.226 105 P C 0.756 178.095 177.300 0.064 0.000 1.153 105 P CA 1.318 64.441 63.100 0.038 0.000 0.777 105 P CB 0.413 32.105 31.700 -0.013 0.000 0.794 106 N N -0.844 117.912 118.700 0.093 0.000 2.314 106 N HA 0.034 4.769 4.740 -0.008 0.000 0.200 106 N C -0.299 175.263 175.510 0.087 0.000 1.135 106 N CA 0.112 53.210 53.050 0.080 0.000 0.835 106 N CB -0.276 38.258 38.487 0.079 0.000 0.989 106 N HN 0.130 nan 8.380 nan 0.000 0.478 107 c N 2.546 121.211 118.600 0.108 0.000 2.242 107 c HA 0.273 4.838 4.570 -0.008 0.000 0.317 107 c C -0.961 173.160 174.090 0.052 0.000 1.087 107 c CA -1.212 55.162 56.329 0.075 0.000 1.535 107 c CB 1.289 43.853 42.510 0.089 0.000 1.893 107 c HN 0.262 nan 8.230 nan 0.000 0.426 108 P HA -0.067 nan 4.420 nan 0.000 0.233 108 P C 1.433 178.751 177.300 0.029 0.000 1.167 108 P CA 1.267 64.388 63.100 0.035 0.000 0.770 108 P CB -0.070 31.649 31.700 0.033 0.000 0.837 109 T N -2.678 111.857 114.554 -0.031 0.000 2.951 109 T HA -0.041 4.304 4.350 -0.008 0.000 0.268 109 T C 1.945 176.657 174.700 0.021 0.000 1.073 109 T CA 0.490 62.562 62.100 -0.047 0.000 1.134 109 T CB -1.129 67.610 68.868 -0.215 0.000 0.884 109 T HN 0.007 nan 8.240 nan 0.000 0.479 110 I N 2.344 122.939 120.570 0.042 0.000 2.163 110 I HA -0.057 4.108 4.170 -0.008 0.000 0.243 110 I C -0.304 175.886 176.117 0.121 0.000 1.085 110 I CA 1.169 62.518 61.300 0.081 0.000 1.347 110 I CB -1.157 36.910 38.000 0.113 0.000 1.044 110 I HN 0.274 nan 8.210 nan 0.000 0.408 111 P HA -0.031 nan 4.420 nan 0.000 0.249 111 P C -0.155 177.232 177.300 0.146 0.000 1.229 111 P CA 0.449 63.658 63.100 0.183 0.000 0.788 111 P CB -0.033 31.755 31.700 0.146 0.000 1.072 112 Q N 0.486 120.347 119.800 0.101 0.000 2.296 112 Q HA 0.273 4.608 4.340 -0.008 0.000 0.262 112 Q C -0.054 175.960 176.000 0.023 0.000 0.981 112 Q CA -0.267 55.583 55.803 0.079 0.000 0.905 112 Q CB 1.018 29.824 28.738 0.113 0.000 1.186 112 Q HN 0.094 nan 8.270 nan 0.000 0.399 113 I N 2.248 122.817 120.570 -0.002 0.000 2.331 113 I HA 0.330 4.496 4.170 -0.008 0.000 0.292 113 I C 0.387 176.494 176.117 -0.016 0.000 0.998 113 I CA -0.364 60.899 61.300 -0.061 0.000 1.267 113 I CB 0.961 38.908 38.000 -0.089 0.000 1.386 113 I HN 0.634 nan 8.210 nan 0.000 0.476 114 A N 5.302 128.086 122.820 -0.061 0.000 2.287 114 A HA 0.382 4.697 4.320 -0.008 0.000 0.273 114 A C -0.263 177.298 177.584 -0.039 0.000 1.091 114 A CA -0.282 51.701 52.037 -0.090 0.000 0.817 114 A CB 0.436 19.333 19.000 -0.171 0.000 1.069 114 A HN 0.688 nan 8.150 nan 0.000 0.492 115 D N -0.059 120.294 120.400 -0.078 0.000 2.421 115 D HA 0.188 4.823 4.640 -0.008 0.000 0.254 115 D C 0.933 177.194 176.300 -0.065 0.000 1.238 115 D CA -0.304 53.715 54.000 0.032 0.000 0.919 115 D CB 1.168 42.072 40.800 0.174 0.000 1.152 115 D HN 0.599 nan 8.370 nan 0.000 0.552 116 Q N 2.448 122.261 119.800 0.021 0.000 2.437 116 Q HA 0.001 4.336 4.340 -0.008 0.000 0.210 116 Q C 0.713 176.948 176.000 0.391 0.000 0.972 116 Q CA 0.406 56.263 55.803 0.089 0.000 0.903 116 Q CB 0.091 28.914 28.738 0.141 0.000 0.967 116 Q HN 0.363 nan 8.270 nan 0.000 0.486 117 S N -0.075 115.869 115.700 0.405 0.000 3.251 117 S HA -0.269 4.196 4.470 -0.008 0.000 0.633 117 S C -0.035 174.686 174.600 0.201 0.000 2.788 117 S CA 0.454 58.829 58.200 0.292 0.000 3.086 117 S CB -1.464 61.914 63.200 0.298 0.000 0.327 117 S HN 1.057 nan 8.310 nan 0.000 1.718 118 A N 0.794 123.670 122.820 0.095 0.000 3.126 118 A HA 0.553 4.868 4.320 -0.008 0.000 0.268 118 A C 0.307 177.884 177.584 -0.011 0.000 1.605 118 A CA 0.572 52.598 52.037 -0.020 0.000 1.305 118 A CB -1.182 17.734 19.000 -0.140 0.000 1.160 118 A HN 1.617 nan 8.150 nan 0.000 0.609 119 c N -0.012 118.617 118.600 0.049 0.000 3.006 119 c HA 0.638 5.203 4.570 -0.008 0.000 0.359 119 c C 0.834 175.009 174.090 0.142 0.000 1.103 119 c CA 0.119 56.480 56.329 0.052 0.000 1.286 119 c CB 0.971 43.506 42.510 0.043 0.000 1.694 119 c HN 0.899 nan 8.230 nan 0.000 0.511 120 G N 3.363 112.251 108.800 0.146 0.000 3.401 120 G HA2 0.311 4.267 3.960 -0.008 0.000 0.251 120 G HA3 0.311 4.267 3.960 -0.008 0.000 0.251 120 G C 0.765 175.822 174.900 0.262 0.000 0.960 120 G CA 0.499 45.716 45.100 0.196 0.000 1.900 120 G HN 1.347 nan 8.290 nan 0.000 0.645 121 S N -1.089 114.719 115.700 0.181 0.000 2.573 121 S HA -0.021 4.444 4.470 -0.008 0.000 0.244 121 S C 2.117 176.593 174.600 -0.207 0.000 0.984 121 S CA 0.114 58.283 58.200 -0.051 0.000 1.001 121 S CB -0.889 62.284 63.200 -0.046 0.000 0.788 121 S HN 0.718 nan 8.310 nan 0.000 0.456 122 C N 1.137 120.460 119.300 0.038 0.000 2.401 122 C HA -0.095 4.360 4.460 -0.008 0.000 0.276 122 C C 2.712 177.637 174.990 -0.107 0.000 1.233 122 C CA 0.683 59.683 59.018 -0.029 0.000 1.753 122 C CB -2.038 25.714 27.740 0.020 0.000 2.029 122 C HN 0.889 nan 8.230 nan 0.000 0.478 123 W N 2.535 123.822 121.300 -0.022 0.000 2.342 123 W HA -0.026 4.629 4.660 -0.009 0.000 0.297 123 W C 2.138 178.635 176.519 -0.035 0.000 1.213 123 W CA 1.677 59.010 57.345 -0.021 0.000 1.251 123 W CB -1.471 27.989 29.460 -0.000 0.000 1.136 123 W HN 0.507 nan 8.180 nan 0.000 0.526 124 A N 0.992 123.164 122.820 -1.080 0.000 1.943 124 A HA 0.082 4.397 4.320 -0.008 0.000 0.213 124 A C 2.306 179.563 177.584 -0.544 0.000 1.181 124 A CA 1.575 52.983 52.037 -1.049 0.000 0.653 124 A CB -0.810 17.239 19.000 -1.585 0.000 0.833 124 A HN 0.086 nan 8.150 nan 0.000 0.451 125 V N 0.110 119.755 119.914 -0.447 0.000 2.307 125 V HA -0.206 3.910 4.120 -0.008 0.000 0.245 125 V C 3.047 178.990 176.094 -0.253 0.000 1.045 125 V CA 1.887 63.984 62.300 -0.339 0.000 1.024 125 V CB -1.184 30.450 31.823 -0.315 0.000 0.651 125 V HN 0.563 nan 8.190 nan 0.000 0.449 126 A N -0.028 122.674 122.820 -0.196 0.000 1.933 126 A HA -0.097 4.218 4.320 -0.008 0.000 0.218 126 A C 2.406 179.951 177.584 -0.065 0.000 1.175 126 A CA 2.081 54.048 52.037 -0.117 0.000 0.628 126 A CB -0.723 18.226 19.000 -0.087 0.000 0.814 126 A HN 0.556 nan 8.150 nan 0.000 0.444 127 A N 0.001 122.757 122.820 -0.107 0.000 1.845 127 A HA 0.159 4.474 4.320 -0.008 0.000 0.215 127 A C 2.557 179.880 177.584 -0.435 0.000 1.195 127 A CA 2.228 54.128 52.037 -0.228 0.000 0.616 127 A CB -1.228 17.552 19.000 -0.366 0.000 0.832 127 A HN 1.109 nan 8.150 nan 0.000 0.443 128 A N -0.605 121.972 122.820 -0.406 0.000 1.908 128 A HA -0.102 4.213 4.320 -0.008 0.000 0.218 128 A C 2.452 179.869 177.584 -0.279 0.000 1.181 128 A CA 2.230 54.031 52.037 -0.393 0.000 0.627 128 A CB -0.948 17.861 19.000 -0.318 0.000 0.818 128 A HN 0.464 nan 8.150 nan 0.000 0.445 129 S N -0.220 115.362 115.700 -0.197 0.000 2.353 129 S HA -0.087 4.378 4.470 -0.008 0.000 0.222 129 S C 2.331 176.881 174.600 -0.082 0.000 1.035 129 S CA 1.356 59.485 58.200 -0.119 0.000 1.025 129 S CB -0.529 62.612 63.200 -0.098 0.000 0.902 129 S HN 0.830 nan 8.310 nan 0.000 0.440 130 A N 1.140 123.939 122.820 -0.035 0.000 1.972 130 A HA -0.036 4.279 4.320 -0.008 0.000 0.219 130 A C 2.118 179.742 177.584 0.068 0.000 1.169 130 A CA 1.407 53.498 52.037 0.092 0.000 0.635 130 A CB -0.605 18.584 19.000 0.315 0.000 0.810 130 A HN 0.493 nan 8.150 nan 0.000 0.446 131 M N -0.359 119.139 119.600 -0.170 0.000 2.175 131 M HA -0.116 4.359 4.480 -0.008 0.000 0.264 131 M C 2.365 178.646 176.300 -0.033 0.000 1.063 131 M CA 1.581 56.719 55.300 -0.270 0.000 1.119 131 M CB -0.297 31.765 32.600 -0.897 0.000 1.377 131 M HN 0.391 nan 8.290 nan 0.000 0.415 132 S N 0.605 116.252 115.700 -0.089 0.000 2.348 132 S HA -0.159 4.306 4.470 -0.008 0.000 0.221 132 S C 1.444 176.028 174.600 -0.027 0.000 1.033 132 S CA 1.499 59.656 58.200 -0.072 0.000 1.010 132 S CB -0.508 62.586 63.200 -0.177 0.000 0.891 132 S HN 0.440 nan 8.310 nan 0.000 0.442 133 D N 1.155 121.530 120.400 -0.041 0.000 2.104 133 D HA -0.081 4.554 4.640 -0.008 0.000 0.194 133 D C 2.085 178.344 176.300 -0.069 0.000 0.994 133 D CA 1.077 55.047 54.000 -0.049 0.000 0.830 133 D CB -0.280 40.504 40.800 -0.027 0.000 0.959 133 D HN 0.319 nan 8.370 nan 0.000 0.452 134 R N -0.659 119.823 120.500 -0.030 0.000 2.189 134 R HA 0.013 4.348 4.340 -0.008 0.000 0.218 134 R C 2.251 178.500 176.300 -0.084 0.000 1.074 134 R CA 0.195 56.253 56.100 -0.070 0.000 0.991 134 R CB -0.284 30.025 30.300 0.015 0.000 0.883 134 R HN 0.187 nan 8.270 nan 0.000 0.457 135 F N -0.310 119.643 119.950 0.005 0.000 2.202 135 F HA -0.318 4.204 4.527 -0.008 0.000 0.301 135 F C 2.625 178.415 175.800 -0.016 0.000 1.082 135 F CA 1.127 59.140 58.000 0.021 0.000 1.313 135 F CB -0.130 38.866 39.000 -0.007 0.000 1.024 135 F HN 0.137 nan 8.300 nan 0.000 0.495 136 c N -0.389 118.263 118.600 0.087 0.000 2.538 136 c HA -0.064 4.501 4.570 -0.008 0.000 0.281 136 c C 3.032 177.073 174.090 -0.083 0.000 1.320 136 c CA 1.452 57.791 56.329 0.017 0.000 1.714 136 c CB -1.257 41.246 42.510 -0.011 0.000 2.095 136 c HN 0.579 nan 8.230 nan 0.000 0.497 137 T N -1.519 112.880 114.554 -0.257 0.000 2.962 137 T HA -0.000 4.345 4.350 -0.008 0.000 0.270 137 T C 1.438 176.012 174.700 -0.210 0.000 1.088 137 T CA 1.682 63.472 62.100 -0.516 0.000 1.127 137 T CB -0.214 68.015 68.868 -1.066 0.000 0.883 137 T HN 0.593 nan 8.240 nan 0.000 0.493 138 M N -0.646 118.896 119.600 -0.097 0.000 2.180 138 M HA 0.365 4.841 4.480 -0.008 0.000 0.266 138 M C 2.246 178.569 176.300 0.039 0.000 1.200 138 M CA 0.518 55.817 55.300 -0.002 0.000 1.101 138 M CB 0.703 33.301 32.600 -0.003 0.000 1.769 138 M HN 0.332 nan 8.290 nan 0.000 0.609 139 G N -0.132 108.683 108.800 0.025 0.000 3.141 139 G HA2 0.364 4.319 3.960 -0.008 0.000 0.218 139 G HA3 0.364 4.319 3.960 -0.008 0.000 0.218 139 G C 1.102 176.146 174.900 0.240 0.000 1.170 139 G CA 0.469 45.631 45.100 0.103 0.000 0.769 139 G HN 0.610 nan 8.290 nan 0.000 0.546 140 G N -1.105 107.797 108.800 0.171 0.000 2.155 140 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.257 140 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.257 140 G C 0.038 175.034 174.900 0.159 0.000 0.983 140 G CA 0.336 45.527 45.100 0.151 0.000 0.676 140 G HN 0.878 nan 8.290 nan 0.000 0.528 141 V N 0.549 120.583 119.914 0.200 0.000 2.376 141 V HA 0.409 4.524 4.120 -0.008 0.000 0.287 141 V C 1.158 177.299 176.094 0.079 0.000 1.015 141 V CA 0.277 62.661 62.300 0.139 0.000 0.834 141 V CB 1.556 33.459 31.823 0.134 0.000 1.001 141 V HN 0.407 nan 8.190 nan 0.000 0.428 142 Q N 2.678 122.500 119.800 0.035 0.000 2.123 142 Q HA -0.099 4.236 4.340 -0.008 0.000 0.199 142 Q C 0.389 176.366 176.000 -0.037 0.000 0.966 142 Q CA 1.679 57.491 55.803 0.014 0.000 0.845 142 Q CB 0.375 29.123 28.738 0.017 0.000 0.907 142 Q HN 0.820 nan 8.270 nan 0.000 0.439 143 D N -0.025 120.328 120.400 -0.077 0.000 2.968 143 D HA 0.127 4.762 4.640 -0.008 0.000 0.301 143 D C -1.947 174.234 176.300 -0.199 0.000 1.226 143 D CA -0.151 53.762 54.000 -0.146 0.000 0.746 143 D CB 1.048 41.807 40.800 -0.069 0.000 1.278 143 D HN 0.026 nan 8.370 nan 0.000 0.544 144 V N 2.407 122.151 119.914 -0.284 0.000 2.370 144 V HA 0.427 4.542 4.120 -0.008 0.000 0.283 144 V C -0.826 175.018 176.094 -0.416 0.000 1.023 144 V CA -0.452 61.623 62.300 -0.375 0.000 0.857 144 V CB 1.054 32.478 31.823 -0.666 0.000 0.985 144 V HN 0.325 nan 8.190 nan 0.000 0.443 145 H N 7.031 125.970 119.070 -0.219 0.000 2.761 145 H HA 0.428 4.979 4.556 -0.008 0.000 0.284 145 H C 0.193 175.385 175.328 -0.227 0.000 1.105 145 H CA -0.609 55.330 56.048 -0.181 0.000 1.352 145 H CB 0.580 30.267 29.762 -0.125 0.000 1.423 145 H HN 0.472 nan 8.280 nan 0.000 0.464 146 I N 1.831 122.295 120.570 -0.176 0.000 2.692 146 I HA -0.070 4.095 4.170 -0.008 0.000 0.284 146 I C 0.960 176.990 176.117 -0.144 0.000 1.159 146 I CA 0.244 61.420 61.300 -0.206 0.000 1.423 146 I CB 0.904 38.736 38.000 -0.279 0.000 1.380 146 I HN 0.511 nan 8.210 nan 0.000 0.580 147 S N 5.121 120.759 115.700 -0.104 0.000 2.414 147 S HA 0.306 4.771 4.470 -0.008 0.000 0.290 147 S C 1.204 175.731 174.600 -0.122 0.000 1.160 147 S CA -0.231 57.919 58.200 -0.083 0.000 1.069 147 S CB 0.425 63.599 63.200 -0.044 0.000 1.012 147 S HN 0.712 nan 8.310 nan 0.000 0.510 148 A N 5.056 127.792 122.820 -0.139 0.000 1.972 148 A HA 0.084 4.399 4.320 -0.008 0.000 0.219 148 A C 2.120 179.642 177.584 -0.103 0.000 1.169 148 A CA 1.620 53.551 52.037 -0.178 0.000 0.635 148 A CB -1.160 17.699 19.000 -0.235 0.000 0.810 148 A HN 0.925 nan 8.150 nan 0.000 0.446 149 G N -0.290 108.501 108.800 -0.016 0.000 2.402 149 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.216 149 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.216 149 G C 1.294 176.098 174.900 -0.159 0.000 1.162 149 G CA 1.329 46.339 45.100 -0.150 0.000 0.777 149 G HN 0.542 nan 8.290 nan 0.000 0.539 150 D N -0.178 120.156 120.400 -0.111 0.000 2.097 150 D HA -0.101 4.534 4.640 -0.008 0.000 0.195 150 D C 2.350 178.598 176.300 -0.087 0.000 0.989 150 D CA 0.672 54.630 54.000 -0.070 0.000 0.827 150 D CB -0.215 40.581 40.800 -0.008 0.000 0.966 150 D HN 0.146 nan 8.370 nan 0.000 0.456 151 L N 0.183 121.330 121.223 -0.127 0.000 2.012 151 L HA -0.075 4.260 4.340 -0.008 0.000 0.210 151 L C 2.157 178.926 176.870 -0.169 0.000 1.073 151 L CA 1.517 56.236 54.840 -0.201 0.000 0.748 151 L CB -1.050 40.865 42.059 -0.240 0.000 0.891 151 L HN 0.225 nan 8.230 nan 0.000 0.431 152 L N -0.100 120.995 121.223 -0.213 0.000 2.042 152 L HA -0.128 4.207 4.340 -0.008 0.000 0.210 152 L C 2.388 179.279 176.870 0.034 0.000 1.076 152 L CA 2.266 57.050 54.840 -0.093 0.000 0.749 152 L CB -1.022 40.944 42.059 -0.154 0.000 0.893 152 L HN 0.304 nan 8.230 nan 0.000 0.432 153 A N -2.230 120.556 122.820 -0.057 0.000 1.970 153 A HA -0.086 4.229 4.320 -0.008 0.000 0.216 153 A C 2.152 179.708 177.584 -0.048 0.000 1.170 153 A CA 1.349 53.354 52.037 -0.054 0.000 0.645 153 A CB -0.914 18.024 19.000 -0.103 0.000 0.816 153 A HN 0.609 nan 8.150 nan 0.000 0.447 154 c N -2.338 116.215 118.600 -0.079 0.000 2.820 154 c HA 0.235 4.800 4.570 -0.008 0.000 0.323 154 c C 1.295 175.296 174.090 -0.149 0.000 1.279 154 c CA -0.797 55.495 56.329 -0.062 0.000 1.790 154 c CB -1.147 41.381 42.510 0.030 0.000 2.328 154 c HN 0.613 nan 8.230 nan 0.000 0.579 155 C N 3.529 122.600 119.300 -0.382 0.000 2.416 155 C HA 0.336 4.791 4.460 -0.008 0.000 0.355 155 C C 2.032 176.949 174.990 -0.122 0.000 1.211 155 C CA 0.429 59.165 59.018 -0.470 0.000 1.699 155 C CB -1.190 26.122 27.740 -0.714 0.000 2.310 155 C HN 0.709 nan 8.230 nan 0.000 0.539 156 S N 2.618 118.299 115.700 -0.032 0.000 2.414 156 S HA -0.124 4.341 4.470 -0.008 0.000 0.227 156 S C 1.182 175.761 174.600 -0.034 0.000 1.022 156 S CA 1.270 59.461 58.200 -0.014 0.000 0.958 156 S CB -0.220 62.992 63.200 0.019 0.000 0.797 156 S HN 0.922 nan 8.310 nan 0.000 0.493 157 D N 0.034 120.423 120.400 -0.018 0.000 2.325 157 D HA 0.143 4.778 4.640 -0.008 0.000 0.225 157 D C 0.994 177.234 176.300 -0.100 0.000 1.096 157 D CA -0.302 53.678 54.000 -0.034 0.000 0.844 157 D CB -1.055 39.755 40.800 0.015 0.000 0.925 157 D HN 0.403 nan 8.370 nan 0.000 0.513 158 C N -0.134 119.053 119.300 -0.189 0.000 2.618 158 C HA 0.649 5.104 4.460 -0.008 0.000 0.264 158 C C 1.507 176.136 174.990 -0.603 0.000 1.334 158 C CA 0.564 59.350 59.018 -0.387 0.000 1.731 158 C CB -1.143 26.302 27.740 -0.492 0.000 1.852 158 C HN 0.727 nan 8.230 nan 0.000 0.566 159 G N 0.397 108.958 108.800 -0.399 0.000 2.225 159 G HA2 -0.023 3.932 3.960 -0.008 0.000 0.203 159 G HA3 -0.023 3.932 3.960 -0.008 0.000 0.203 159 G C -1.200 173.563 174.900 -0.227 0.000 1.335 159 G CA 0.175 45.054 45.100 -0.368 0.000 1.183 159 G HN 0.048 nan 8.290 nan 0.000 0.488 160 D N 0.825 121.119 120.400 -0.177 0.000 2.892 160 D HA 0.516 5.151 4.640 -0.008 0.000 0.291 160 D C 1.459 177.797 176.300 0.064 0.000 1.341 160 D CA 1.590 55.564 54.000 -0.043 0.000 0.844 160 D CB -0.216 40.568 40.800 -0.027 0.000 1.093 160 D HN 1.585 nan 8.370 nan 0.000 0.480 161 G N 0.414 109.308 108.800 0.156 0.000 2.665 161 G HA2 -0.447 3.508 3.960 -0.008 0.000 0.326 161 G HA3 -0.447 3.508 3.960 -0.008 0.000 0.326 161 G C 1.590 176.740 174.900 0.416 0.000 1.231 161 G CA 0.535 45.859 45.100 0.374 0.000 0.992 161 G HN 0.454 nan 8.290 nan 0.000 0.549 162 c N 1.740 120.493 118.600 0.256 0.000 2.466 162 c HA 0.116 4.681 4.570 -0.008 0.000 0.283 162 c C 1.951 176.144 174.090 0.171 0.000 1.472 162 c CA 1.022 57.475 56.329 0.208 0.000 1.765 162 c CB -1.341 41.248 42.510 0.131 0.000 1.724 162 c HN 0.543 nan 8.230 nan 0.000 0.560 163 N N 0.586 119.376 118.700 0.149 0.000 2.273 163 N HA 0.301 5.036 4.740 -0.008 0.000 0.231 163 N C 0.594 176.162 175.510 0.097 0.000 1.134 163 N CA 0.789 53.898 53.050 0.098 0.000 0.856 163 N CB 0.611 39.129 38.487 0.052 0.000 1.068 163 N HN 0.604 nan 8.380 nan 0.000 0.510 164 G N -1.153 107.756 108.800 0.182 0.000 2.587 164 G HA2 0.285 4.240 3.960 -0.008 0.000 0.686 164 G HA3 0.285 4.240 3.960 -0.008 0.000 0.686 164 G C -0.437 174.334 174.900 -0.215 0.000 1.236 164 G CA -0.602 44.578 45.100 0.133 0.000 0.820 164 G HN 0.472 nan 8.290 nan 0.000 0.645 165 G N -0.793 107.672 108.800 -0.558 0.000 2.570 165 G HA2 0.687 4.642 3.960 -0.008 0.000 0.310 165 G HA3 0.687 4.642 3.960 -0.008 0.000 0.310 165 G C -1.921 172.594 174.900 -0.642 0.000 1.266 165 G CA 0.520 44.919 45.100 -1.168 0.000 0.825 165 G HN 1.193 nan 8.290 nan 0.000 0.483 166 D N -0.346 119.673 120.400 -0.634 0.000 2.469 166 D HA 0.583 5.218 4.640 -0.008 0.000 0.251 166 D C -1.550 174.773 176.300 0.039 0.000 1.173 166 D CA -1.776 52.112 54.000 -0.186 0.000 0.882 166 D CB 2.627 43.329 40.800 -0.163 0.000 1.129 166 D HN -0.035 nan 8.370 nan 0.000 0.549 167 P HA -0.148 nan 4.420 nan 0.000 0.215 167 P C 0.685 178.195 177.300 0.351 0.000 1.157 167 P CA 0.940 64.233 63.100 0.322 0.000 0.874 167 P CB 0.301 32.160 31.700 0.264 0.000 0.790 168 D N -1.222 119.300 120.400 0.204 0.000 2.123 168 D HA -0.143 4.492 4.640 -0.008 0.000 0.196 168 D C 2.058 178.484 176.300 0.210 0.000 0.992 168 D CA 0.990 55.098 54.000 0.179 0.000 0.833 168 D CB -0.443 40.407 40.800 0.083 0.000 0.954 168 D HN 0.101 nan 8.370 nan 0.000 0.455 169 R N 0.558 121.145 120.500 0.144 0.000 2.115 169 R HA 0.039 4.374 4.340 -0.008 0.000 0.230 169 R C 2.149 178.575 176.300 0.210 0.000 1.111 169 R CA 0.843 57.021 56.100 0.129 0.000 0.976 169 R CB -0.490 29.827 30.300 0.028 0.000 0.870 169 R HN 0.130 nan 8.270 nan 0.000 0.445 170 A N 0.437 123.409 122.820 0.253 0.000 1.883 170 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 170 A C 1.860 179.561 177.584 0.194 0.000 1.186 170 A CA 1.237 53.426 52.037 0.255 0.000 0.624 170 A CB -0.850 18.315 19.000 0.274 0.000 0.822 170 A HN 0.382 nan 8.150 nan 0.000 0.444 171 W N -0.422 120.981 121.300 0.172 0.000 2.388 171 W HA 0.063 4.719 4.660 -0.006 0.000 0.294 171 W C 2.766 179.389 176.519 0.173 0.000 1.212 171 W CA 1.263 58.708 57.345 0.167 0.000 1.271 171 W CB -0.339 29.147 29.460 0.043 0.000 1.126 171 W HN 0.385 nan 8.180 nan 0.000 0.535 172 A N -0.707 122.310 122.820 0.328 0.000 1.933 172 A HA -0.276 4.039 4.320 -0.008 0.000 0.218 172 A C 1.755 179.470 177.584 0.218 0.000 1.175 172 A CA 1.711 53.877 52.037 0.215 0.000 0.628 172 A CB -1.377 17.719 19.000 0.160 0.000 0.814 172 A HN 0.457 nan 8.150 nan 0.000 0.444 173 Y N -1.102 119.286 120.300 0.146 0.000 2.181 173 Y HA -0.202 4.343 4.550 -0.008 0.000 0.288 173 Y C 1.971 177.981 175.900 0.183 0.000 1.146 173 Y CA 1.978 60.159 58.100 0.135 0.000 1.164 173 Y CB -0.408 38.130 38.460 0.129 0.000 0.982 173 Y HN 0.349 nan 8.280 nan 0.000 0.515 174 F N 0.561 120.590 119.950 0.131 0.000 2.269 174 F HA -0.168 4.354 4.527 -0.009 0.000 0.301 174 F C 2.588 178.396 175.800 0.013 0.000 1.082 174 F CA 1.466 59.492 58.000 0.043 0.000 1.360 174 F CB -0.873 38.103 39.000 -0.041 0.000 1.041 174 F HN 0.196 nan 8.300 nan 0.000 0.512 175 S N -1.053 114.644 115.700 -0.005 0.000 2.406 175 S HA -0.073 4.392 4.470 -0.008 0.000 0.224 175 S C 2.100 176.650 174.600 -0.084 0.000 1.030 175 S CA 0.850 58.980 58.200 -0.117 0.000 0.958 175 S CB -0.869 62.300 63.200 -0.053 0.000 0.811 175 S HN 0.431 nan 8.310 nan 0.000 0.489 176 S N 0.384 116.037 115.700 -0.077 0.000 2.441 176 S HA 0.109 4.574 4.470 -0.008 0.000 0.224 176 S C 1.681 176.186 174.600 -0.159 0.000 1.043 176 S CA 0.805 58.950 58.200 -0.091 0.000 0.948 176 S CB -0.671 62.496 63.200 -0.056 0.000 0.810 176 S HN 0.514 nan 8.310 nan 0.000 0.504 177 T N 0.615 114.981 114.554 -0.312 0.000 3.056 177 T HA 0.565 4.910 4.350 -0.008 0.000 0.241 177 T C 0.931 175.486 174.700 -0.243 0.000 1.006 177 T CA 0.543 62.408 62.100 -0.390 0.000 1.115 177 T CB -0.133 68.217 68.868 -0.864 0.000 0.939 177 T HN 0.987 nan 8.240 nan 0.000 0.462 178 G N 1.069 109.755 108.800 -0.189 0.000 2.781 178 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.683 178 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.683 178 G C -1.232 173.783 174.900 0.191 0.000 1.390 178 G CA -0.869 44.276 45.100 0.075 0.000 0.850 178 G HN 0.454 nan 8.290 nan 0.000 0.557 179 L N -0.341 121.090 121.223 0.347 0.000 2.393 179 L HA 0.763 5.098 4.340 -0.008 0.000 0.260 179 L C 0.993 178.039 176.870 0.293 0.000 1.002 179 L CA -1.263 53.759 54.840 0.304 0.000 0.818 179 L CB 2.108 44.312 42.059 0.242 0.000 1.369 179 L HN 1.073 nan 8.230 nan 0.000 0.412 180 V N -1.150 118.889 119.914 0.209 0.000 3.295 180 V HA 0.659 4.774 4.120 -0.008 0.000 0.308 180 V C 0.459 176.643 176.094 0.150 0.000 1.068 180 V CA -0.437 61.995 62.300 0.221 0.000 1.062 180 V CB 1.521 33.420 31.823 0.127 0.000 1.162 180 V HN 0.894 nan 8.190 nan 0.000 0.456 181 S N 0.369 116.152 115.700 0.140 0.000 2.669 181 S HA 0.220 4.685 4.470 -0.008 0.000 0.270 181 S C 0.696 175.313 174.600 0.028 0.000 1.225 181 S CA 0.226 58.430 58.200 0.006 0.000 0.991 181 S CB 1.097 64.293 63.200 -0.007 0.000 0.987 181 S HN 1.071 nan 8.310 nan 0.000 0.552 182 D N -0.602 119.808 120.400 0.018 0.000 2.371 182 D HA -0.146 4.489 4.640 -0.008 0.000 0.221 182 D C 1.186 177.515 176.300 0.050 0.000 0.986 182 D CA 0.594 54.597 54.000 0.006 0.000 0.899 182 D CB -0.474 40.308 40.800 -0.031 0.000 0.902 182 D HN 0.640 nan 8.370 nan 0.000 0.530 183 Y N 0.356 120.633 120.300 -0.038 0.000 2.220 183 Y HA -0.045 4.500 4.550 -0.008 0.000 0.291 183 Y C 2.386 178.273 175.900 -0.022 0.000 1.129 183 Y CA 0.816 58.899 58.100 -0.029 0.000 1.161 183 Y CB -0.576 37.879 38.460 -0.008 0.000 0.997 183 Y HN 0.233 nan 8.280 nan 0.000 0.522 184 c N 0.277 118.846 118.600 -0.050 0.000 2.466 184 c HA 0.038 4.603 4.570 -0.008 0.000 0.278 184 c C 0.823 174.847 174.090 -0.109 0.000 1.288 184 c CA 0.650 56.912 56.329 -0.112 0.000 1.722 184 c CB -0.910 41.601 42.510 0.002 0.000 2.017 184 c HN 0.479 nan 8.230 nan 0.000 0.488 185 Q N 0.723 120.479 119.800 -0.073 0.000 2.932 185 Q HA 0.379 4.714 4.340 -0.008 0.000 0.248 185 Q C -2.664 173.273 176.000 -0.105 0.000 0.982 185 Q CA -1.600 54.144 55.803 -0.098 0.000 0.730 185 Q CB 1.318 30.009 28.738 -0.079 0.000 1.249 185 Q HN 0.387 nan 8.270 nan 0.000 0.476 186 P HA -0.050 nan 4.420 nan 0.000 0.269 186 P C -0.504 176.702 177.300 -0.157 0.000 1.209 186 P CA -0.167 62.864 63.100 -0.115 0.000 0.776 186 P CB 0.336 31.960 31.700 -0.127 0.000 0.876 187 Y N 5.506 125.652 120.300 -0.258 0.000 2.632 187 Y HA 0.040 4.585 4.550 -0.008 0.000 0.329 187 Y C -0.992 174.649 175.900 -0.430 0.000 1.174 187 Y CA -1.167 56.732 58.100 -0.334 0.000 1.469 187 Y CB 0.050 38.343 38.460 -0.279 0.000 1.242 187 Y HN 0.399 nan 8.280 nan 0.000 0.540 188 P HA 0.035 nan 4.420 nan 0.000 0.249 188 P C -0.946 175.741 177.300 -1.022 0.000 1.229 188 P CA 0.587 63.069 63.100 -1.031 0.000 0.788 188 P CB 0.218 31.157 31.700 -1.268 0.000 1.072 189 F N 2.329 121.809 119.950 -0.783 0.000 2.508 189 F HA 0.494 5.016 4.527 -0.008 0.000 0.325 189 F C -1.999 173.578 175.800 -0.372 0.000 1.090 189 F CA -3.527 54.022 58.000 -0.751 0.000 0.945 189 F CB 0.849 39.349 39.000 -0.833 0.000 1.156 189 F HN -0.225 nan 8.300 nan 0.000 0.463 190 P HA 0.130 nan 4.420 nan 0.000 0.278 190 P C -0.458 176.749 177.300 -0.155 0.000 1.266 190 P CA -0.323 62.677 63.100 -0.166 0.000 0.807 190 P CB 0.668 32.285 31.700 -0.138 0.000 1.094 191 H N -0.472 118.479 119.070 -0.199 0.000 2.972 191 H HA 0.106 4.657 4.556 -0.008 0.000 0.343 191 H C 0.511 175.661 175.328 -0.297 0.000 1.054 191 H CA 0.486 56.287 56.048 -0.411 0.000 1.412 191 H CB 0.049 29.153 29.762 -1.097 0.000 1.385 191 H HN 0.588 nan 8.280 nan 0.000 0.600 192 c N 0.642 119.216 118.600 -0.043 0.000 3.241 192 c HA 0.516 5.081 4.570 -0.008 0.000 0.312 192 c C 0.356 174.463 174.090 0.028 0.000 1.350 192 c CA -1.132 55.229 56.329 0.053 0.000 1.415 192 c CB 1.326 43.896 42.510 0.099 0.000 1.770 192 c HN 0.700 nan 8.230 nan 0.000 0.466 193 S N 0.654 116.395 115.700 0.069 0.000 2.465 193 S HA 0.408 4.873 4.470 -0.008 0.000 0.279 193 S C -0.467 174.048 174.600 -0.141 0.000 1.201 193 S CA -0.175 58.086 58.200 0.100 0.000 1.053 193 S CB -0.257 63.020 63.200 0.128 0.000 0.953 193 S HN 0.766 nan 8.310 nan 0.000 0.488 194 H N 4.651 123.683 119.070 -0.064 0.000 2.556 194 H HA 0.232 4.783 4.556 -0.008 0.000 0.310 194 H C 0.243 175.414 175.328 -0.262 0.000 1.057 194 H CA -0.277 55.519 56.048 -0.422 0.000 1.264 194 H CB 0.468 29.872 29.762 -0.596 0.000 1.404 194 H HN 0.865 nan 8.280 nan 0.000 0.462 195 H N 0.358 119.390 119.070 -0.062 0.000 3.047 195 H HA -0.199 4.352 4.556 -0.008 0.000 0.263 195 H C 0.099 175.492 175.328 0.108 0.000 1.168 195 H CA 1.001 57.059 56.048 0.018 0.000 1.152 195 H CB -1.512 28.258 29.762 0.013 0.000 1.278 195 H HN 0.694 nan 8.280 nan 0.000 0.339 196 S N -1.552 114.236 115.700 0.148 0.000 2.636 196 S HA 0.574 5.039 4.470 -0.008 0.000 0.266 196 S C -0.663 173.983 174.600 0.078 0.000 1.147 196 S CA -1.271 57.004 58.200 0.125 0.000 0.815 196 S CB 2.629 65.927 63.200 0.164 0.000 1.119 196 S HN 0.188 nan 8.310 nan 0.000 0.470 197 K N 0.726 121.160 120.400 0.057 0.000 2.168 197 K HA 0.586 4.901 4.320 -0.008 0.000 0.258 197 K C -0.114 176.514 176.600 0.047 0.000 1.010 197 K CA -0.350 55.959 56.287 0.037 0.000 0.929 197 K CB 1.014 33.523 32.500 0.016 0.000 0.998 197 K HN 0.551 nan 8.250 nan 0.000 0.479 198 S N 0.467 116.183 115.700 0.027 0.000 2.525 198 S HA 0.200 4.665 4.470 -0.008 0.000 0.290 198 S C 0.253 174.808 174.600 -0.074 0.000 1.152 198 S CA -0.722 57.467 58.200 -0.017 0.000 1.072 198 S CB 0.799 63.981 63.200 -0.032 0.000 1.027 198 S HN 0.539 nan 8.310 nan 0.000 0.500 199 K N 2.419 122.753 120.400 -0.111 0.000 2.367 199 K HA 0.192 4.507 4.320 -0.008 0.000 0.194 199 K C 0.214 176.700 176.600 -0.190 0.000 1.027 199 K CA 0.067 56.285 56.287 -0.115 0.000 1.075 199 K CB 0.103 32.557 32.500 -0.078 0.000 0.845 199 K HN 0.418 nan 8.250 nan 0.000 0.529 200 N N 0.273 118.753 118.700 -0.366 0.000 2.235 200 N HA 0.057 4.792 4.740 -0.008 0.000 0.209 200 N C 0.661 175.882 175.510 -0.482 0.000 1.122 200 N CA 0.537 53.276 53.050 -0.518 0.000 0.845 200 N CB 1.305 39.236 38.487 -0.926 0.000 1.004 200 N HN 0.307 nan 8.380 nan 0.000 0.499 201 G N 0.220 108.855 108.800 -0.276 0.000 2.162 201 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.260 201 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.260 201 G C -0.400 174.543 174.900 0.071 0.000 0.976 201 G CA -0.037 45.013 45.100 -0.083 0.000 0.655 201 G HN 0.275 nan 8.290 nan 0.000 0.533 202 Y N 1.540 121.870 120.300 0.051 0.000 2.411 202 Y HA 0.447 4.992 4.550 -0.008 0.000 0.333 202 Y C -1.057 174.889 175.900 0.076 0.000 1.186 202 Y CA -2.543 55.612 58.100 0.092 0.000 1.381 202 Y CB -0.020 38.503 38.460 0.105 0.000 1.273 202 Y HN 0.076 nan 8.280 nan 0.000 0.546 203 P HA 0.175 nan 4.420 nan 0.000 0.276 203 P C -2.726 174.624 177.300 0.084 0.000 1.252 203 P CA -1.877 61.291 63.100 0.113 0.000 0.802 203 P CB 0.480 32.206 31.700 0.044 0.000 1.035 204 P HA 0.064 nan 4.420 nan 0.000 0.268 204 P C 0.748 177.979 177.300 -0.116 0.000 1.205 204 P CA -0.024 63.026 63.100 -0.083 0.000 0.771 204 P CB 0.212 31.841 31.700 -0.119 0.000 0.858 205 c N 1.659 120.163 118.600 -0.160 0.000 2.411 205 c HA -0.149 4.416 4.570 -0.008 0.000 0.279 205 c C 2.893 176.880 174.090 -0.171 0.000 1.288 205 c CA 1.845 58.084 56.329 -0.151 0.000 1.764 205 c CB -1.895 40.348 42.510 -0.444 0.000 1.974 205 c HN 0.713 nan 8.230 nan 0.000 0.498 206 S N 0.803 116.367 115.700 -0.226 0.000 2.440 206 S HA -0.328 4.138 4.470 -0.008 0.000 0.240 206 S C 1.741 176.192 174.600 -0.248 0.000 1.014 206 S CA 1.799 59.872 58.200 -0.211 0.000 0.980 206 S CB -0.751 62.344 63.200 -0.176 0.000 0.775 206 S HN 0.827 nan 8.310 nan 0.000 0.499 207 Q N -0.411 119.178 119.800 -0.353 0.000 2.369 207 Q HA 0.118 4.453 4.340 -0.008 0.000 0.206 207 Q C -0.662 174.962 176.000 -0.627 0.000 0.963 207 Q CA 0.508 55.999 55.803 -0.521 0.000 0.894 207 Q CB 0.040 28.338 28.738 -0.734 0.000 0.965 207 Q HN 0.591 nan 8.270 nan 0.000 0.475 208 F N 0.375 120.098 119.950 -0.378 0.000 2.458 208 F HA 0.359 4.881 4.527 -0.008 0.000 0.330 208 F C -0.041 175.346 175.800 -0.688 0.000 1.082 208 F CA -1.325 56.291 58.000 -0.640 0.000 0.995 208 F CB 1.378 39.796 39.000 -0.969 0.000 1.170 208 F HN -0.144 nan 8.300 nan 0.000 0.478 209 N N 2.535 120.933 118.700 -0.502 0.000 2.746 209 N HA 0.331 5.066 4.740 -0.008 0.000 0.250 209 N C -1.946 173.387 175.510 -0.296 0.000 1.146 209 N CA -0.252 52.599 53.050 -0.332 0.000 0.828 209 N CB -0.006 38.382 38.487 -0.165 0.000 1.158 209 N HN 0.204 nan 8.380 nan 0.000 0.519 210 F N 0.752 120.594 119.950 -0.181 0.000 2.467 210 F HA 0.450 4.972 4.527 -0.008 0.000 0.336 210 F C 0.516 176.185 175.800 -0.217 0.000 1.123 210 F CA -1.039 56.770 58.000 -0.318 0.000 0.964 210 F CB 1.223 39.677 39.000 -0.911 0.000 1.136 210 F HN 0.156 nan 8.300 nan 0.000 0.447 211 D N 0.665 121.142 120.400 0.128 0.000 2.332 211 D HA 0.226 4.862 4.640 -0.008 0.000 0.252 211 D C -0.172 176.225 176.300 0.161 0.000 1.050 211 D CA -0.309 53.752 54.000 0.102 0.000 0.970 211 D CB 1.250 42.100 40.800 0.083 0.000 1.141 211 D HN 0.337 nan 8.370 nan 0.000 0.485 212 T N 3.128 117.762 114.554 0.133 0.000 2.871 212 T HA 0.156 4.501 4.350 -0.008 0.000 0.296 212 T C -1.919 172.839 174.700 0.097 0.000 0.998 212 T CA -0.725 61.461 62.100 0.143 0.000 1.162 212 T CB 0.170 69.102 68.868 0.106 0.000 0.947 212 T HN 0.212 nan 8.240 nan 0.000 0.536 213 P HA 0.196 nan 4.420 nan 0.000 0.272 213 P C -0.142 177.117 177.300 -0.068 0.000 1.223 213 P CA -0.527 62.537 63.100 -0.060 0.000 0.784 213 P CB 0.754 32.307 31.700 -0.245 0.000 0.923 214 K N 0.534 120.885 120.400 -0.081 0.000 2.237 214 K HA 0.171 4.486 4.320 -0.008 0.000 0.270 214 K C 0.215 176.744 176.600 -0.119 0.000 1.015 214 K CA -0.286 55.948 56.287 -0.088 0.000 0.949 214 K CB 0.600 33.046 32.500 -0.089 0.000 0.976 214 K HN 0.523 nan 8.250 nan 0.000 0.472 215 c N 2.896 121.424 118.600 -0.121 0.000 2.593 215 c HA 0.138 4.703 4.570 -0.008 0.000 0.409 215 c C -0.200 173.771 174.090 -0.199 0.000 1.304 215 c CA -0.313 55.938 56.329 -0.131 0.000 2.007 215 c CB -0.541 41.907 42.510 -0.103 0.000 2.614 215 c HN 0.625 nan 8.230 nan 0.000 0.585 216 D N 3.082 123.383 120.400 -0.165 0.000 2.228 216 D HA 0.250 4.885 4.640 -0.008 0.000 0.247 216 D C -0.034 176.199 176.300 -0.113 0.000 0.995 216 D CA -0.256 53.642 54.000 -0.169 0.000 0.903 216 D CB 0.940 41.682 40.800 -0.096 0.000 1.205 216 D HN 0.618 nan 8.370 nan 0.000 0.459 217 Y N 0.011 120.304 120.300 -0.013 0.000 2.519 217 Y HA 0.009 4.554 4.550 -0.008 0.000 0.287 217 Y C 1.540 177.432 175.900 -0.012 0.000 1.128 217 Y CA 0.343 58.439 58.100 -0.006 0.000 1.282 217 Y CB 0.130 38.586 38.460 -0.008 0.000 1.027 217 Y HN 0.311 nan 8.280 nan 0.000 0.551 218 T N -4.263 110.361 114.554 0.117 0.000 2.864 218 T HA 0.438 4.783 4.350 -0.008 0.000 0.289 218 T C -0.150 174.551 174.700 0.002 0.000 1.082 218 T CA -1.140 60.991 62.100 0.052 0.000 1.009 218 T CB 1.022 69.911 68.868 0.035 0.000 1.234 218 T HN -0.095 nan 8.240 nan 0.000 0.526 219 c N 1.400 119.986 118.600 -0.022 0.000 2.727 219 c HA 0.190 4.755 4.570 -0.008 0.000 0.401 219 c C 2.153 176.194 174.090 -0.081 0.000 1.294 219 c CA 0.504 56.794 56.329 -0.065 0.000 2.134 219 c CB -0.439 42.011 42.510 -0.099 0.000 2.724 219 c HN 1.168 nan 8.230 nan 0.000 0.677 220 D N 0.556 120.890 120.400 -0.110 0.000 2.117 220 D HA -0.124 4.511 4.640 -0.008 0.000 0.197 220 D C 0.550 176.788 176.300 -0.103 0.000 0.987 220 D CA 1.256 55.189 54.000 -0.112 0.000 0.829 220 D CB -0.062 40.655 40.800 -0.138 0.000 0.961 220 D HN 0.687 nan 8.370 nan 0.000 0.460 221 D N -0.835 119.490 120.400 -0.125 0.000 2.380 221 D HA 0.112 4.747 4.640 -0.008 0.000 0.230 221 D C -1.969 174.275 176.300 -0.094 0.000 1.154 221 D CA -2.203 51.732 54.000 -0.109 0.000 0.859 221 D CB 1.525 42.240 40.800 -0.141 0.000 1.045 221 D HN 0.042 nan 8.370 nan 0.000 0.495 222 P HA -0.047 nan 4.420 nan 0.000 0.234 222 P C 1.150 178.427 177.300 -0.038 0.000 1.167 222 P CA 0.805 63.880 63.100 -0.042 0.000 0.763 222 P CB 0.034 31.720 31.700 -0.024 0.000 0.835 223 T N -3.682 110.845 114.554 -0.045 0.000 3.085 223 T HA 0.060 4.405 4.350 -0.008 0.000 0.263 223 T C 0.805 175.484 174.700 -0.035 0.000 1.127 223 T CA 0.182 62.263 62.100 -0.032 0.000 1.103 223 T CB -0.793 68.060 68.868 -0.025 0.000 0.921 223 T HN -0.008 nan 8.240 nan 0.000 0.510 224 I N 4.203 124.730 120.570 -0.071 0.000 2.396 224 I HA 0.265 4.431 4.170 -0.008 0.000 0.289 224 I C -2.033 174.062 176.117 -0.037 0.000 1.056 224 I CA -2.608 58.645 61.300 -0.078 0.000 1.365 224 I CB 0.835 38.692 38.000 -0.238 0.000 1.407 224 I HN 0.064 nan 8.210 nan 0.000 0.509 225 P HA 0.048 nan 4.420 nan 0.000 0.271 225 P C -0.337 176.971 177.300 0.013 0.000 1.216 225 P CA -0.190 62.914 63.100 0.007 0.000 0.776 225 P CB 0.745 32.455 31.700 0.016 0.000 0.881 226 V N 4.075 123.993 119.914 0.007 0.000 2.493 226 V HA -0.001 4.114 4.120 -0.008 0.000 0.292 226 V C 0.680 176.775 176.094 0.001 0.000 1.016 226 V CA 0.360 62.669 62.300 0.015 0.000 1.097 226 V CB 0.546 32.379 31.823 0.016 0.000 0.947 226 V HN 0.261 nan 8.190 nan 0.000 0.479 227 V N 5.768 125.689 119.914 0.011 0.000 2.444 227 V HA 0.373 4.488 4.120 -0.008 0.000 0.294 227 V C 0.144 176.145 176.094 -0.155 0.000 1.022 227 V CA -0.765 61.477 62.300 -0.096 0.000 0.850 227 V CB 1.701 33.469 31.823 -0.092 0.000 0.992 227 V HN 0.907 nan 8.190 nan 0.000 0.426 228 N N 3.746 122.308 118.700 -0.229 0.000 2.426 228 N HA 0.383 5.118 4.740 -0.008 0.000 0.275 228 N C -1.753 173.590 175.510 -0.278 0.000 1.019 228 N CA -0.260 52.721 53.050 -0.115 0.000 0.941 228 N CB 1.278 39.738 38.487 -0.044 0.000 1.123 228 N HN 0.551 nan 8.380 nan 0.000 0.486 229 Y N 2.385 122.757 120.300 0.120 0.000 2.352 229 Y HA 0.416 4.961 4.550 -0.008 0.000 0.339 229 Y C 0.435 176.539 175.900 0.340 0.000 0.992 229 Y CA -0.821 57.419 58.100 0.233 0.000 1.100 229 Y CB 1.404 39.964 38.460 0.166 0.000 1.192 229 Y HN 0.424 nan 8.280 nan 0.000 0.458 230 R N 0.003 120.690 120.500 0.311 0.000 2.808 230 R HA 0.833 5.168 4.340 -0.008 0.000 0.272 230 R C -1.163 174.779 176.300 -0.596 0.000 0.995 230 R CA -1.014 54.956 56.100 -0.217 0.000 0.917 230 R CB 1.640 31.874 30.300 -0.111 0.000 1.217 230 R HN 0.611 nan 8.270 nan 0.000 0.471 231 S N 0.367 115.371 115.700 -1.161 0.000 2.687 231 S HA 0.342 4.807 4.470 -0.008 0.000 0.283 231 S C 0.521 174.986 174.600 -0.226 0.000 1.170 231 S CA -0.904 56.886 58.200 -0.683 0.000 1.008 231 S CB 0.746 63.501 63.200 -0.742 0.000 1.026 231 S HN 0.960 nan 8.310 nan 0.000 0.541 232 W N 0.007 121.191 121.300 -0.194 0.000 3.107 232 W HA 0.362 5.018 4.660 -0.008 0.000 0.293 232 W C -0.059 176.427 176.519 -0.056 0.000 1.239 232 W CA 0.151 57.434 57.345 -0.104 0.000 1.653 232 W CB -0.610 28.807 29.460 -0.071 0.000 1.068 232 W HN 0.659 nan 8.180 nan 0.000 0.615 233 T N 0.875 115.128 114.554 -0.500 0.000 2.885 233 T HA 0.463 4.808 4.350 -0.008 0.000 0.322 233 T C -1.274 173.220 174.700 -0.343 0.000 1.387 233 T CA -0.149 61.697 62.100 -0.423 0.000 1.041 233 T CB 1.698 70.112 68.868 -0.756 0.000 1.287 233 T HN -0.115 nan 8.240 nan 0.000 0.491 234 S N 1.694 117.270 115.700 -0.206 0.000 2.569 234 S HA 0.917 5.382 4.470 -0.008 0.000 0.280 234 S C -1.824 172.645 174.600 -0.219 0.000 1.111 234 S CA -0.782 57.252 58.200 -0.277 0.000 0.887 234 S CB 1.405 64.566 63.200 -0.066 0.000 1.095 234 S HN 0.814 nan 8.310 nan 0.000 0.476 235 Y N -1.490 118.665 120.300 -0.242 0.000 2.656 235 Y HA 0.849 5.394 4.550 -0.008 0.000 0.334 235 Y C -0.853 174.877 175.900 -0.284 0.000 1.179 235 Y CA -1.646 56.305 58.100 -0.248 0.000 1.050 235 Y CB 0.436 38.723 38.460 -0.288 0.000 1.308 235 Y HN 0.782 nan 8.280 nan 0.000 0.456 236 A N 2.479 125.301 122.820 0.004 0.000 2.312 236 A HA 0.829 5.144 4.320 -0.008 0.000 0.328 236 A C -1.488 176.086 177.584 -0.016 0.000 1.158 236 A CA -0.696 51.314 52.037 -0.045 0.000 0.821 236 A CB 0.810 19.801 19.000 -0.015 0.000 1.170 236 A HN 0.591 nan 8.150 nan 0.000 0.490 237 L N 1.090 122.303 121.223 -0.017 0.000 2.354 237 L HA 0.665 5.000 4.340 -0.008 0.000 0.269 237 L C -0.072 176.948 176.870 0.250 0.000 1.005 237 L CA -0.195 54.690 54.840 0.074 0.000 0.819 237 L CB 1.390 43.424 42.059 -0.042 0.000 1.311 237 L HN 0.959 nan 8.230 nan 0.000 0.423 238 Q N 0.720 120.645 119.800 0.208 0.000 2.284 238 Q HA 0.586 4.921 4.340 -0.008 0.000 0.269 238 Q C -0.485 175.494 176.000 -0.035 0.000 1.026 238 Q CA -0.154 55.709 55.803 0.100 0.000 0.831 238 Q CB 2.520 31.292 28.738 0.057 0.000 1.322 238 Q HN 0.920 nan 8.270 nan 0.000 0.419 239 G N 2.238 110.879 108.800 -0.265 0.000 2.730 239 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.686 239 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.686 239 G C 0.168 174.911 174.900 -0.262 0.000 1.343 239 G CA 0.065 45.027 45.100 -0.229 0.000 0.826 239 G HN 0.801 nan 8.290 nan 0.000 0.582 240 E N -0.465 119.688 120.200 -0.078 0.000 2.058 240 E HA -0.191 4.154 4.350 -0.008 0.000 0.194 240 E C 1.860 178.525 176.600 0.109 0.000 0.997 240 E CA 1.942 58.414 56.400 0.120 0.000 0.801 240 E CB -0.085 29.640 29.700 0.042 0.000 0.746 240 E HN 0.575 nan 8.360 nan 0.000 0.450 241 D N -0.060 120.336 120.400 -0.007 0.000 2.097 241 D HA -0.170 4.465 4.640 -0.008 0.000 0.195 241 D C 1.575 177.871 176.300 -0.006 0.000 0.989 241 D CA 1.587 55.550 54.000 -0.063 0.000 0.827 241 D CB -0.064 40.674 40.800 -0.103 0.000 0.966 241 D HN 0.140 nan 8.370 nan 0.000 0.456 242 D N -0.814 119.654 120.400 0.113 0.000 2.126 242 D HA -0.215 4.420 4.640 -0.008 0.000 0.190 242 D C 1.879 178.428 176.300 0.416 0.000 1.001 242 D CA 1.104 55.295 54.000 0.318 0.000 0.841 242 D CB -0.507 40.498 40.800 0.341 0.000 0.949 242 D HN 0.483 nan 8.370 nan 0.000 0.446 243 Y N 0.083 120.497 120.300 0.191 0.000 2.097 243 Y HA -0.229 4.317 4.550 -0.006 0.000 0.282 243 Y C 2.680 178.780 175.900 0.333 0.000 1.152 243 Y CA 0.539 58.817 58.100 0.296 0.000 1.136 243 Y CB -0.207 38.260 38.460 0.012 0.000 0.975 243 Y HN -0.047 nan 8.280 nan 0.000 0.498 244 M N -0.432 119.385 119.600 0.361 0.000 2.080 244 M HA -0.276 4.199 4.480 -0.008 0.000 0.260 244 M C 2.324 178.680 176.300 0.094 0.000 1.068 244 M CA 1.782 57.057 55.300 -0.042 0.000 1.109 244 M CB -0.425 31.753 32.600 -0.703 0.000 1.342 244 M HN 0.128 nan 8.290 nan 0.000 0.405 245 R N 0.147 120.669 120.500 0.038 0.000 2.092 245 R HA -0.176 4.159 4.340 -0.008 0.000 0.231 245 R C 2.102 178.650 176.300 0.414 0.000 1.119 245 R CA 1.639 57.772 56.100 0.054 0.000 0.970 245 R CB -0.033 29.958 30.300 -0.515 0.000 0.864 245 R HN 0.224 nan 8.270 nan 0.000 0.440 246 E N 0.558 121.032 120.200 0.457 0.000 2.047 246 E HA -0.193 4.152 4.350 -0.008 0.000 0.191 246 E C 1.777 178.662 176.600 0.474 0.000 0.987 246 E CA 1.129 57.807 56.400 0.464 0.000 0.799 246 E CB -0.363 29.405 29.700 0.112 0.000 0.752 246 E HN 0.259 nan 8.360 nan 0.000 0.449 247 L N -0.104 121.456 121.223 0.562 0.000 1.990 247 L HA -0.118 4.218 4.340 -0.008 0.000 0.213 247 L C 2.253 179.352 176.870 0.380 0.000 1.072 247 L CA 2.063 57.236 54.840 0.556 0.000 0.755 247 L CB -0.878 41.541 42.059 0.601 0.000 0.889 247 L HN 0.325 nan 8.230 nan 0.000 0.432 248 F N -0.751 119.201 119.950 0.003 0.000 2.069 248 F HA -0.296 4.228 4.527 -0.006 0.000 0.298 248 F C 2.017 177.827 175.800 0.017 0.000 1.113 248 F CA 1.888 59.669 58.000 -0.364 0.000 1.214 248 F CB -0.478 38.323 39.000 -0.332 0.000 0.978 248 F HN 0.086 nan 8.300 nan 0.000 0.474 249 F N 0.002 120.147 119.950 0.326 0.000 2.234 249 F HA 0.037 4.559 4.527 -0.009 0.000 0.296 249 F C 2.256 178.257 175.800 0.336 0.000 1.089 249 F CA 1.472 59.645 58.000 0.288 0.000 1.343 249 F CB -0.226 38.963 39.000 0.314 0.000 1.040 249 F HN -0.155 nan 8.300 nan 0.000 0.498 250 R N -1.179 119.596 120.500 0.459 0.000 2.513 250 R HA 0.390 4.725 4.340 -0.008 0.000 0.245 250 R C 0.568 176.858 176.300 -0.016 0.000 0.908 250 R CA 0.436 56.665 56.100 0.215 0.000 1.023 250 R CB 1.000 31.427 30.300 0.212 0.000 1.338 250 R HN 0.279 nan 8.270 nan 0.000 0.575 251 G N 1.810 110.698 108.800 0.147 0.000 2.610 251 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.304 251 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.304 251 G C -2.800 172.242 174.900 0.237 0.000 1.309 251 G CA -1.283 43.838 45.100 0.034 0.000 0.906 251 G HN -0.128 nan 8.290 nan 0.000 0.521 252 P HA 0.481 nan 4.420 nan 0.000 0.266 252 P C -0.132 177.280 177.300 0.187 0.000 1.193 252 P CA 0.610 63.783 63.100 0.121 0.000 0.770 252 P CB 0.057 31.802 31.700 0.075 0.000 0.836 253 F N -1.308 118.627 119.950 -0.025 0.000 2.754 253 F HA 0.624 5.145 4.527 -0.009 0.000 0.320 253 F C -0.656 175.085 175.800 -0.099 0.000 1.156 253 F CA -1.508 56.430 58.000 -0.103 0.000 0.950 253 F CB 1.251 40.066 39.000 -0.309 0.000 1.388 253 F HN 0.172 nan 8.300 nan 0.000 0.485 254 E N 1.630 121.889 120.200 0.099 0.000 2.197 254 E HA 0.598 4.943 4.350 -0.008 0.000 0.281 254 E C -1.207 175.369 176.600 -0.040 0.000 0.995 254 E CA -0.911 55.518 56.400 0.049 0.000 0.808 254 E CB 1.814 31.704 29.700 0.317 0.000 1.093 254 E HN 0.777 nan 8.360 nan 0.000 0.394 255 V N 0.398 120.245 119.914 -0.113 0.000 3.126 255 V HA 1.004 5.119 4.120 -0.008 0.000 0.314 255 V C -0.852 175.280 176.094 0.064 0.000 1.138 255 V CA -0.625 61.644 62.300 -0.052 0.000 1.034 255 V CB 1.450 33.157 31.823 -0.194 0.000 1.075 255 V HN 0.771 nan 8.190 nan 0.000 0.442 256 A N 1.544 124.453 122.820 0.148 0.000 2.498 256 A HA 1.042 5.357 4.320 -0.008 0.000 0.298 256 A C -1.096 176.667 177.584 0.298 0.000 1.075 256 A CA -0.455 51.683 52.037 0.169 0.000 0.714 256 A CB 1.836 20.892 19.000 0.094 0.000 1.299 256 A HN 2.200 nan 8.150 nan 0.000 0.407 257 F N -0.665 119.311 119.950 0.044 0.000 2.686 257 F HA 0.703 5.225 4.527 -0.008 0.000 0.311 257 F C -1.510 174.309 175.800 0.033 0.000 1.128 257 F CA -1.376 56.666 58.000 0.070 0.000 0.946 257 F CB 0.934 39.991 39.000 0.096 0.000 1.336 257 F HN 0.348 nan 8.300 nan 0.000 0.457 258 D N 2.166 122.584 120.400 0.030 0.000 2.295 258 D HA 0.369 5.004 4.640 -0.008 0.000 0.248 258 D C -0.422 175.681 176.300 -0.329 0.000 1.154 258 D CA -0.010 53.917 54.000 -0.122 0.000 0.857 258 D CB 1.997 42.896 40.800 0.166 0.000 1.117 258 D HN 0.423 nan 8.370 nan 0.000 0.468 259 V N 3.830 123.320 119.914 -0.707 0.000 2.406 259 V HA 0.165 4.281 4.120 -0.008 0.000 0.272 259 V C -0.285 175.472 176.094 -0.561 0.000 1.043 259 V CA -0.341 61.598 62.300 -0.602 0.000 0.915 259 V CB -0.090 31.324 31.823 -0.680 0.000 0.988 259 V HN 0.370 nan 8.190 nan 0.000 0.466 260 Y N 1.905 122.158 120.300 -0.078 0.000 2.534 260 Y HA 0.315 4.860 4.550 -0.008 0.000 0.329 260 Y C 1.467 177.446 175.900 0.131 0.000 1.154 260 Y CA -0.799 57.300 58.100 -0.002 0.000 1.192 260 Y CB 1.173 39.564 38.460 -0.114 0.000 1.275 260 Y HN 0.608 nan 8.280 nan 0.000 0.491 261 E N 0.326 120.710 120.200 0.307 0.000 2.160 261 E HA -0.224 4.121 4.350 -0.008 0.000 0.195 261 E C 1.099 177.866 176.600 0.279 0.000 0.991 261 E CA 1.489 58.024 56.400 0.224 0.000 0.810 261 E CB -0.037 29.772 29.700 0.182 0.000 0.742 261 E HN 0.709 nan 8.360 nan 0.000 0.466 262 D N 0.245 120.883 120.400 0.396 0.000 2.378 262 D HA -0.180 4.455 4.640 -0.008 0.000 0.222 262 D C 1.565 178.145 176.300 0.466 0.000 0.980 262 D CA 0.381 54.618 54.000 0.396 0.000 0.907 262 D CB -0.408 40.619 40.800 0.378 0.000 0.899 262 D HN 0.209 nan 8.370 nan 0.000 0.527 263 F N 1.183 121.282 119.950 0.247 0.000 2.293 263 F HA 0.027 4.549 4.527 -0.008 0.000 0.297 263 F C 1.942 177.846 175.800 0.172 0.000 1.089 263 F CA 0.497 58.455 58.000 -0.070 0.000 1.377 263 F CB 0.052 38.897 39.000 -0.258 0.000 1.051 263 F HN -0.198 nan 8.300 nan 0.000 0.511 264 I N 0.952 121.644 120.570 0.203 0.000 2.226 264 I HA -0.217 3.948 4.170 -0.008 0.000 0.245 264 I C 2.391 178.674 176.117 0.276 0.000 1.100 264 I CA 1.514 62.929 61.300 0.193 0.000 1.374 264 I CB -2.117 35.863 38.000 -0.033 0.000 1.057 264 I HN 0.244 nan 8.210 nan 0.000 0.413 265 A N -0.686 122.223 122.820 0.148 0.000 2.337 265 A HA -0.048 4.267 4.320 -0.008 0.000 0.227 265 A C 0.761 178.323 177.584 -0.037 0.000 1.259 265 A CA -0.442 51.642 52.037 0.078 0.000 0.870 265 A CB -0.975 18.062 19.000 0.063 0.000 0.927 265 A HN 0.364 nan 8.150 nan 0.000 0.497 266 Y N 2.027 122.202 120.300 -0.209 0.000 2.811 266 Y HA 0.069 4.614 4.550 -0.008 0.000 0.334 266 Y C 0.901 176.522 175.900 -0.466 0.000 1.247 266 Y CA 1.149 59.065 58.100 -0.307 0.000 1.526 266 Y CB 0.489 38.667 38.460 -0.470 0.000 1.284 266 Y HN 0.494 nan 8.280 nan 0.000 0.586 267 N N 0.734 118.828 118.700 -1.010 0.000 2.011 267 N HA 0.174 4.909 4.740 -0.008 0.000 0.228 267 N C -1.263 173.732 175.510 -0.858 0.000 1.378 267 N CA 0.255 52.800 53.050 -0.843 0.000 0.852 267 N CB 0.620 38.847 38.487 -0.433 0.000 1.111 267 N HN 0.521 nan 8.380 nan 0.000 0.497 268 S N -1.904 113.138 115.700 -1.098 0.000 2.627 268 S HA 0.699 5.164 4.470 -0.008 0.000 0.268 268 S C 0.141 174.572 174.600 -0.280 0.000 1.130 268 S CA -0.333 57.561 58.200 -0.510 0.000 0.819 268 S CB 1.102 64.146 63.200 -0.260 0.000 1.100 268 S HN 1.142 nan 8.310 nan 0.000 0.465 269 G N -0.245 108.532 108.800 -0.039 0.000 2.693 269 G HA2 -0.017 3.938 3.960 -0.008 0.000 0.226 269 G HA3 -0.017 3.938 3.960 -0.008 0.000 0.226 269 G C -0.746 174.307 174.900 0.256 0.000 1.354 269 G CA -0.379 44.770 45.100 0.081 0.000 0.873 269 G HN 1.816 nan 8.290 nan 0.000 0.562 270 V N 1.111 121.169 119.914 0.240 0.000 2.318 270 V HA 0.420 4.535 4.120 -0.008 0.000 0.271 270 V C 0.310 176.659 176.094 0.424 0.000 1.030 270 V CA -0.380 62.097 62.300 0.295 0.000 0.844 270 V CB 0.806 32.757 31.823 0.213 0.000 1.015 270 V HN 0.825 nan 8.190 nan 0.000 0.460 271 Y N 6.602 127.143 120.300 0.401 0.000 2.610 271 Y HA 0.344 4.889 4.550 -0.008 0.000 0.332 271 Y C 0.468 176.616 175.900 0.414 0.000 1.201 271 Y CA 0.004 58.335 58.100 0.386 0.000 1.465 271 Y CB 0.153 38.797 38.460 0.306 0.000 1.283 271 Y HN 0.869 nan 8.280 nan 0.000 0.563 272 H N 1.756 120.423 119.070 -0.672 0.000 3.012 272 H HA 0.342 4.894 4.556 -0.007 0.000 0.367 272 H C -1.640 173.173 175.328 -0.859 0.000 1.211 272 H CA -1.278 54.372 56.048 -0.663 0.000 1.139 272 H CB 0.632 30.284 29.762 -0.185 0.000 1.838 272 H HN 0.721 nan 8.280 nan 0.000 0.550 273 H N 1.851 120.595 119.070 -0.544 0.000 2.767 273 H HA 0.335 4.886 4.556 -0.009 0.000 0.316 273 H C -0.452 174.716 175.328 -0.266 0.000 1.059 273 H CA 0.087 55.948 56.048 -0.312 0.000 1.461 273 H CB 0.836 30.509 29.762 -0.148 0.000 1.475 273 H HN 0.510 nan 8.280 nan 0.000 0.531 274 V N 3.304 122.779 119.914 -0.731 0.000 3.159 274 V HA 0.142 4.257 4.120 -0.008 0.000 0.234 274 V C 0.274 176.019 176.094 -0.582 0.000 1.313 274 V CA 0.917 62.871 62.300 -0.577 0.000 1.271 274 V CB 0.275 31.887 31.823 -0.350 0.000 1.053 274 V HN 0.868 nan 8.190 nan 0.000 0.476 275 S N -0.879 114.587 115.700 -0.390 0.000 2.651 275 S HA 0.829 5.294 4.470 -0.008 0.000 0.279 275 S C -0.157 174.567 174.600 0.206 0.000 1.148 275 S CA -0.147 57.998 58.200 -0.090 0.000 0.837 275 S CB 2.093 65.283 63.200 -0.016 0.000 1.138 275 S HN 1.696 nan 8.310 nan 0.000 0.478 276 G N 0.600 109.544 108.800 0.241 0.000 2.699 276 G HA2 0.017 3.972 3.960 -0.008 0.000 0.686 276 G HA3 0.017 3.972 3.960 -0.008 0.000 0.686 276 G C -1.143 174.007 174.900 0.417 0.000 1.301 276 G CA -0.871 44.410 45.100 0.302 0.000 0.816 276 G HN 0.906 nan 8.290 nan 0.000 0.595 277 Q N -0.747 119.246 119.800 0.321 0.000 2.312 277 Q HA 0.501 4.836 4.340 -0.008 0.000 0.236 277 Q C 0.161 176.355 176.000 0.324 0.000 0.965 277 Q CA -0.663 55.336 55.803 0.326 0.000 0.894 277 Q CB 1.350 30.204 28.738 0.192 0.000 1.225 277 Q HN 0.694 nan 8.270 nan 0.000 0.478 278 Y N 1.345 121.693 120.300 0.080 0.000 2.610 278 Y HA -0.029 4.516 4.550 -0.008 0.000 0.332 278 Y C 0.103 175.880 175.900 -0.205 0.000 1.201 278 Y CA 0.644 58.520 58.100 -0.373 0.000 1.465 278 Y CB 0.364 38.594 38.460 -0.383 0.000 1.283 278 Y HN 0.595 nan 8.280 nan 0.000 0.563 279 L N 4.693 125.406 121.223 -0.850 0.000 2.642 279 L HA 0.478 4.813 4.340 -0.008 0.000 0.233 279 L C 0.843 177.258 176.870 -0.758 0.000 1.077 279 L CA 0.469 54.968 54.840 -0.569 0.000 0.879 279 L CB 0.306 42.160 42.059 -0.342 0.000 1.151 279 L HN 0.936 nan 8.230 nan 0.000 0.495 280 G N -0.804 107.145 108.800 -1.419 0.000 2.361 280 G HA2 0.267 4.222 3.960 -0.008 0.000 0.305 280 G HA3 0.267 4.222 3.960 -0.008 0.000 0.305 280 G C -0.968 173.558 174.900 -0.623 0.000 1.367 280 G CA -0.451 44.152 45.100 -0.829 0.000 0.951 280 G HN 0.053 nan 8.290 nan 0.000 0.615 281 G N -1.137 107.533 108.800 -0.217 0.000 2.420 281 G HA2 0.572 4.527 3.960 -0.008 0.000 0.284 281 G HA3 0.572 4.527 3.960 -0.008 0.000 0.284 281 G C -0.809 173.989 174.900 -0.170 0.000 1.177 281 G CA -0.113 44.879 45.100 -0.180 0.000 0.841 281 G HN 0.995 nan 8.290 nan 0.000 0.527 282 H N -0.010 118.782 119.070 -0.465 0.000 2.782 282 H HA 0.627 5.178 4.556 -0.008 0.000 0.347 282 H C -0.387 174.808 175.328 -0.222 0.000 1.038 282 H CA -0.187 55.613 56.048 -0.413 0.000 1.255 282 H CB 1.589 30.899 29.762 -0.752 0.000 1.623 282 H HN 0.690 nan 8.280 nan 0.000 0.525 283 A N 4.316 126.928 122.820 -0.347 0.000 2.305 283 A HA 0.713 5.029 4.320 -0.008 0.000 0.322 283 A C -0.638 176.738 177.584 -0.347 0.000 1.187 283 A CA 0.042 51.964 52.037 -0.192 0.000 0.825 283 A CB 0.248 19.241 19.000 -0.013 0.000 1.164 283 A HN 0.713 nan 8.150 nan 0.000 0.498 284 V N -0.095 119.726 119.914 -0.154 0.000 3.202 284 V HA 0.749 4.864 4.120 -0.008 0.000 0.306 284 V C -0.413 175.610 176.094 -0.119 0.000 1.283 284 V CA -1.194 61.021 62.300 -0.142 0.000 1.065 284 V CB 1.730 33.559 31.823 0.010 0.000 1.079 284 V HN 0.995 nan 8.190 nan 0.000 0.448 285 R N 1.241 121.662 120.500 -0.131 0.000 2.288 285 R HA 0.658 4.993 4.340 -0.008 0.000 0.326 285 R C -1.176 175.006 176.300 -0.196 0.000 0.959 285 R CA -0.708 55.305 56.100 -0.145 0.000 0.834 285 R CB 1.364 31.614 30.300 -0.083 0.000 1.157 285 R HN 0.851 nan 8.270 nan 0.000 0.470 286 L N 6.124 127.126 121.223 -0.369 0.000 2.367 286 L HA 0.127 4.462 4.340 -0.008 0.000 0.275 286 L C 0.420 177.192 176.870 -0.163 0.000 1.129 286 L CA 0.505 55.118 54.840 -0.378 0.000 0.839 286 L CB 1.711 43.294 42.059 -0.794 0.000 1.133 286 L HN 0.681 nan 8.230 nan 0.000 0.453 287 V N 1.757 121.697 119.914 0.043 0.000 3.497 287 V HA 0.792 4.907 4.120 -0.008 0.000 0.272 287 V C 0.467 176.731 176.094 0.284 0.000 1.474 287 V CA 0.594 62.995 62.300 0.168 0.000 1.025 287 V CB -0.052 31.879 31.823 0.180 0.000 0.820 287 V HN 0.944 nan 8.190 nan 0.000 0.437 288 G N -0.262 108.749 108.800 0.351 0.000 2.550 288 G HA2 0.564 4.519 3.960 -0.008 0.000 0.293 288 G HA3 0.564 4.519 3.960 -0.008 0.000 0.293 288 G C -2.137 173.115 174.900 0.587 0.000 1.402 288 G CA -0.218 45.114 45.100 0.386 0.000 0.784 288 G HN 1.087 nan 8.290 nan 0.000 0.482 289 W N -1.165 120.302 121.300 0.278 0.000 3.074 289 W HA 0.887 5.544 4.660 -0.005 0.000 0.332 289 W C -0.015 176.330 176.519 -0.290 0.000 1.253 289 W CA -0.839 56.496 57.345 -0.016 0.000 1.180 289 W CB 1.198 30.586 29.460 -0.120 0.000 1.445 289 W HN 1.503 nan 8.180 nan 0.000 0.573 290 G N -0.112 108.304 108.800 -0.640 0.000 2.490 290 G HA2 0.606 4.561 3.960 -0.008 0.000 0.308 290 G HA3 0.606 4.561 3.960 -0.008 0.000 0.308 290 G C -1.705 172.662 174.900 -0.888 0.000 1.286 290 G CA -0.750 43.923 45.100 -0.712 0.000 0.825 290 G HN 0.639 nan 8.290 nan 0.000 0.479 291 T N -0.161 114.162 114.554 -0.386 0.000 2.933 291 T HA 0.633 4.979 4.350 -0.008 0.000 0.305 291 T C -0.907 173.908 174.700 0.190 0.000 1.092 291 T CA -0.406 61.638 62.100 -0.095 0.000 1.008 291 T CB 1.671 70.508 68.868 -0.053 0.000 1.102 291 T HN 0.840 nan 8.240 nan 0.000 0.469 292 S N 2.474 118.339 115.700 0.276 0.000 2.718 292 S HA 0.400 4.865 4.470 -0.008 0.000 0.294 292 S C -0.038 174.632 174.600 0.117 0.000 1.157 292 S CA -0.553 57.778 58.200 0.218 0.000 1.121 292 S CB -0.690 62.648 63.200 0.229 0.000 1.015 292 S HN 0.815 nan 8.310 nan 0.000 0.479 293 N N 3.508 122.252 118.700 0.073 0.000 2.714 293 N HA -0.194 4.541 4.740 -0.008 0.000 0.253 293 N C 0.748 176.277 175.510 0.032 0.000 1.024 293 N CA 0.774 53.849 53.050 0.043 0.000 0.726 293 N CB -1.205 37.305 38.487 0.038 0.000 0.908 293 N HN 1.218 nan 8.380 nan 0.000 0.542 294 G N -2.303 106.512 108.800 0.026 0.000 2.184 294 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.264 294 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.264 294 G C 0.092 174.994 174.900 0.003 0.000 0.975 294 G CA 0.327 45.431 45.100 0.006 0.000 0.642 294 G HN 0.496 nan 8.290 nan 0.000 0.536 295 V N 2.486 122.420 119.914 0.032 0.000 2.318 295 V HA 0.431 4.546 4.120 -0.008 0.000 0.271 295 V C -1.758 174.372 176.094 0.060 0.000 1.030 295 V CA -1.715 60.608 62.300 0.038 0.000 0.844 295 V CB 1.483 33.345 31.823 0.065 0.000 1.015 295 V HN 0.114 nan 8.190 nan 0.000 0.460 296 P HA 0.277 nan 4.420 nan 0.000 0.271 296 P C -1.205 176.048 177.300 -0.077 0.000 1.216 296 P CA 0.151 63.170 63.100 -0.136 0.000 0.771 296 P CB 0.275 31.849 31.700 -0.209 0.000 0.864 297 Y N -0.510 119.713 120.300 -0.129 0.000 2.609 297 Y HA 0.741 5.287 4.550 -0.007 0.000 0.342 297 Y C -1.408 174.388 175.900 -0.173 0.000 1.058 297 Y CA -1.735 56.303 58.100 -0.102 0.000 1.055 297 Y CB 0.751 39.247 38.460 0.059 0.000 1.292 297 Y HN 0.296 nan 8.280 nan 0.000 0.476 298 W N 1.645 123.182 121.300 0.395 0.000 2.496 298 W HA 0.608 5.262 4.660 -0.009 0.000 0.327 298 W C -0.285 176.434 176.519 0.333 0.000 1.086 298 W CA -0.902 56.636 57.345 0.322 0.000 1.222 298 W CB 1.677 31.242 29.460 0.174 0.000 1.304 298 W HN 0.430 nan 8.180 nan 0.000 0.547 299 K N 3.572 124.285 120.400 0.522 0.000 2.240 299 K HA 0.439 4.754 4.320 -0.008 0.000 0.271 299 K C -1.055 175.595 176.600 0.084 0.000 1.018 299 K CA -0.430 56.003 56.287 0.243 0.000 0.874 299 K CB 0.490 33.111 32.500 0.201 0.000 1.098 299 K HN 0.340 nan 8.250 nan 0.000 0.458 300 I N 3.125 123.594 120.570 -0.167 0.000 2.498 300 I HA 0.296 4.461 4.170 -0.008 0.000 0.290 300 I C -0.155 175.892 176.117 -0.117 0.000 1.032 300 I CA -0.939 60.161 61.300 -0.333 0.000 1.073 300 I CB 1.479 38.874 38.000 -1.009 0.000 1.251 300 I HN 0.693 nan 8.210 nan 0.000 0.426 301 A N 5.647 128.461 122.820 -0.011 0.000 2.310 301 A HA 0.368 4.683 4.320 -0.008 0.000 0.300 301 A C 0.238 177.771 177.584 -0.085 0.000 1.269 301 A CA -0.247 51.731 52.037 -0.099 0.000 0.909 301 A CB -0.126 18.802 19.000 -0.120 0.000 1.144 301 A HN 0.733 nan 8.150 nan 0.000 0.540 302 N N 1.004 119.700 118.700 -0.007 0.000 2.364 302 N HA 0.248 4.983 4.740 -0.008 0.000 0.264 302 N C 0.747 176.141 175.510 -0.192 0.000 1.263 302 N CA 0.396 53.378 53.050 -0.114 0.000 0.959 302 N CB 0.872 39.188 38.487 -0.284 0.000 1.204 302 N HN 0.551 nan 8.380 nan 0.000 0.550 303 S N -0.501 115.021 115.700 -0.296 0.000 2.581 303 S HA 0.263 4.728 4.470 -0.008 0.000 0.245 303 S C -0.400 174.197 174.600 -0.005 0.000 1.115 303 S CA -0.658 57.457 58.200 -0.141 0.000 1.093 303 S CB -0.485 62.643 63.200 -0.120 0.000 0.853 303 S HN 0.527 nan 8.310 nan 0.000 0.479 304 W N 3.641 124.762 121.300 -0.299 0.000 2.862 304 W HA 0.360 5.016 4.660 -0.007 0.000 0.426 304 W C 0.413 176.888 176.519 -0.074 0.000 0.950 304 W CA -1.329 55.660 57.345 -0.594 0.000 2.150 304 W CB -1.477 27.585 29.460 -0.664 0.000 1.161 304 W HN 0.752 nan 8.180 nan 0.000 0.696 305 N N -1.758 117.079 118.700 0.227 0.000 6.259 305 N HA -0.300 4.435 4.740 -0.008 0.000 0.399 305 N C 0.572 176.249 175.510 0.279 0.000 1.019 305 N CA 1.688 54.904 53.050 0.276 0.000 2.057 305 N CB -1.074 37.626 38.487 0.355 0.000 0.704 305 N HN -0.078 nan 8.380 nan 0.000 0.552 306 T N -4.475 110.216 114.554 0.227 0.000 3.072 306 T HA 0.015 4.360 4.350 -0.008 0.000 0.266 306 T C 0.985 175.816 174.700 0.217 0.000 1.127 306 T CA 1.455 63.669 62.100 0.190 0.000 1.107 306 T CB -0.369 68.583 68.868 0.139 0.000 0.910 306 T HN 0.589 nan 8.240 nan 0.000 0.513 307 E N -0.502 119.857 120.200 0.264 0.000 2.371 307 E HA 0.065 4.410 4.350 -0.008 0.000 0.194 307 E C 0.213 176.976 176.600 0.272 0.000 1.012 307 E CA -0.179 56.356 56.400 0.225 0.000 0.860 307 E CB 0.098 29.923 29.700 0.208 0.000 0.811 307 E HN 0.677 nan 8.360 nan 0.000 0.502 308 W N 1.754 123.183 121.300 0.215 0.000 2.316 308 W HA 0.342 4.996 4.660 -0.009 0.000 0.321 308 W C 1.036 177.688 176.519 0.220 0.000 1.203 308 W CA 1.191 58.686 57.345 0.250 0.000 1.214 308 W CB 0.575 30.270 29.460 0.391 0.000 1.169 308 W HN 0.242 nan 8.180 nan 0.000 0.561 309 G N 4.103 112.301 108.800 -1.003 0.000 2.547 309 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.271 309 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.271 309 G C -0.372 174.406 174.900 -0.204 0.000 1.209 309 G CA 0.255 44.840 45.100 -0.859 0.000 0.959 309 G HN 0.669 nan 8.290 nan 0.000 0.563 310 M N 1.753 121.394 119.600 0.068 0.000 2.852 310 M HA 0.289 4.764 4.480 -0.008 0.000 0.321 310 M C 0.118 176.569 176.300 0.251 0.000 1.337 310 M CA 0.137 55.512 55.300 0.126 0.000 1.406 310 M CB 0.300 33.007 32.600 0.178 0.000 1.152 310 M HN 0.530 nan 8.290 nan 0.000 0.508 311 D N 1.843 122.351 120.400 0.180 0.000 2.811 311 D HA -0.202 4.433 4.640 -0.008 0.000 0.231 311 D C 1.002 177.439 176.300 0.229 0.000 1.157 311 D CA 1.656 55.787 54.000 0.217 0.000 0.716 311 D CB -1.202 39.737 40.800 0.232 0.000 1.077 311 D HN 1.101 nan 8.370 nan 0.000 0.428 312 G N -1.789 107.163 108.800 0.254 0.000 2.194 312 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.236 312 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.236 312 G C 0.082 175.092 174.900 0.184 0.000 0.987 312 G CA 0.229 45.462 45.100 0.222 0.000 0.635 312 G HN 0.435 nan 8.290 nan 0.000 0.520 313 Y N -0.068 120.440 120.300 0.347 0.000 2.534 313 Y HA 0.740 5.285 4.550 -0.008 0.000 0.329 313 Y C 0.410 176.582 175.900 0.454 0.000 1.154 313 Y CA -0.856 57.425 58.100 0.301 0.000 1.192 313 Y CB 1.210 39.757 38.460 0.145 0.000 1.275 313 Y HN 0.369 nan 8.280 nan 0.000 0.491 314 F N -1.051 119.117 119.950 0.363 0.000 2.613 314 F HA 0.799 5.321 4.527 -0.009 0.000 0.314 314 F C -2.101 173.745 175.800 0.078 0.000 1.075 314 F CA -1.760 56.269 58.000 0.049 0.000 0.945 314 F CB 0.829 39.572 39.000 -0.429 0.000 1.310 314 F HN 0.170 nan 8.300 nan 0.000 0.467 315 L N 3.583 124.900 121.223 0.156 0.000 2.322 315 L HA 0.679 5.014 4.340 -0.008 0.000 0.279 315 L C -0.603 176.460 176.870 0.321 0.000 1.036 315 L CA -0.903 54.006 54.840 0.116 0.000 0.807 315 L CB 1.904 43.883 42.059 -0.133 0.000 1.226 315 L HN 0.832 nan 8.230 nan 0.000 0.433 316 I N 1.495 122.295 120.570 0.384 0.000 2.769 316 I HA 0.385 4.550 4.170 -0.008 0.000 0.298 316 I C -0.234 176.136 176.117 0.422 0.000 1.128 316 I CA -0.725 60.869 61.300 0.490 0.000 1.031 316 I CB 2.129 40.458 38.000 0.547 0.000 1.235 316 I HN 0.608 nan 8.210 nan 0.000 0.423 317 R N 4.747 125.454 120.500 0.346 0.000 2.638 317 R HA 0.107 4.442 4.340 -0.008 0.000 0.268 317 R C -0.296 176.115 176.300 0.185 0.000 1.006 317 R CA 0.111 56.339 56.100 0.213 0.000 1.088 317 R CB 0.371 30.754 30.300 0.138 0.000 0.950 317 R HN 0.497 nan 8.270 nan 0.000 0.419 318 R N 0.692 121.160 120.500 -0.053 0.000 2.514 318 R HA 0.374 4.709 4.340 -0.008 0.000 0.301 318 R C 0.284 176.497 176.300 -0.144 0.000 0.962 318 R CA 0.485 56.407 56.100 -0.296 0.000 0.882 318 R CB 1.452 31.125 30.300 -1.045 0.000 1.143 318 R HN 0.783 nan 8.270 nan 0.000 0.452 319 G N 1.272 110.061 108.800 -0.018 0.000 2.380 319 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.197 319 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.197 319 G C 0.020 174.929 174.900 0.014 0.000 1.001 319 G CA 0.093 45.170 45.100 -0.038 0.000 0.668 319 G HN 0.533 nan 8.290 nan 0.000 0.483 320 S N 0.602 116.334 115.700 0.054 0.000 2.902 320 S HA 0.554 5.019 4.470 -0.008 0.000 0.250 320 S C 0.650 175.308 174.600 0.097 0.000 1.046 320 S CA 0.817 59.051 58.200 0.056 0.000 1.069 320 S CB 0.722 63.944 63.200 0.038 0.000 0.967 320 S HN 1.528 nan 8.310 nan 0.000 0.530 321 S N 2.519 118.296 115.700 0.128 0.000 3.405 321 S HA -0.202 4.263 4.470 -0.008 0.000 0.373 321 S C 0.056 174.775 174.600 0.199 0.000 0.939 321 S CA 0.193 58.488 58.200 0.158 0.000 1.295 321 S CB -0.817 62.447 63.200 0.106 0.000 0.919 321 S HN 0.693 nan 8.310 nan 0.000 0.535 322 E N 1.175 121.520 120.200 0.242 0.000 2.493 322 E HA 0.193 4.539 4.350 -0.008 0.000 0.255 322 E C 1.001 177.806 176.600 0.342 0.000 0.999 322 E CA 0.878 57.443 56.400 0.276 0.000 0.934 322 E CB -0.410 29.470 29.700 0.301 0.000 0.940 322 E HN 0.640 nan 8.360 nan 0.000 0.473 323 C N 3.883 123.402 119.300 0.365 0.000 4.259 323 C HA -0.153 4.302 4.460 -0.008 0.000 0.294 323 C C 1.429 176.651 174.990 0.388 0.000 1.459 323 C CA 0.880 60.172 59.018 0.456 0.000 2.016 323 C CB -2.395 25.737 27.740 0.654 0.000 1.274 323 C HN 1.178 nan 8.230 nan 0.000 0.792 324 G N -0.718 108.256 108.800 0.289 0.000 2.162 324 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.260 324 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.260 324 G C 0.539 175.585 174.900 0.243 0.000 0.976 324 G CA 0.492 45.731 45.100 0.232 0.000 0.655 324 G HN 0.930 nan 8.290 nan 0.000 0.533 325 I N -0.027 120.714 120.570 0.285 0.000 2.614 325 I HA 0.057 4.222 4.170 -0.008 0.000 0.258 325 I C 1.995 178.253 176.117 0.234 0.000 1.189 325 I CA 1.629 63.099 61.300 0.283 0.000 1.462 325 I CB 0.056 38.201 38.000 0.240 0.000 1.092 325 I HN 0.386 nan 8.210 nan 0.000 0.442 326 E N 0.067 120.330 120.200 0.105 0.000 2.465 326 E HA -0.069 4.276 4.350 -0.008 0.000 0.191 326 E C 0.801 177.338 176.600 -0.106 0.000 1.053 326 E CA -0.027 56.238 56.400 -0.225 0.000 0.869 326 E CB 0.194 29.765 29.700 -0.215 0.000 0.977 326 E HN 0.431 nan 8.360 nan 0.000 0.483 327 D N 0.493 120.944 120.400 0.084 0.000 2.277 327 D HA 0.023 4.658 4.640 -0.008 0.000 0.208 327 D C 0.674 177.052 176.300 0.129 0.000 0.962 327 D CA 0.713 54.767 54.000 0.089 0.000 0.865 327 D CB 0.541 41.404 40.800 0.104 0.000 0.939 327 D HN 0.192 nan 8.370 nan 0.000 0.510 328 G N -0.776 108.161 108.800 0.230 0.000 2.524 328 G HA2 0.491 4.446 3.960 -0.008 0.000 0.306 328 G HA3 0.491 4.446 3.960 -0.008 0.000 0.306 328 G C -0.491 174.560 174.900 0.251 0.000 1.420 328 G CA -0.355 44.878 45.100 0.221 0.000 1.086 328 G HN 0.180 nan 8.290 nan 0.000 0.591 329 G N -0.000 108.937 108.800 0.229 0.000 2.489 329 G HA2 0.732 4.688 3.960 -0.008 0.000 0.327 329 G HA3 0.732 4.688 3.960 -0.008 0.000 0.327 329 G C -0.499 174.354 174.900 -0.079 0.000 1.189 329 G CA -0.583 44.565 45.100 0.078 0.000 0.962 329 G HN 0.927 nan 8.290 nan 0.000 0.486 330 S N -0.929 114.659 115.700 -0.187 0.000 2.532 330 S HA 0.865 5.330 4.470 -0.008 0.000 0.299 330 S C -0.112 173.778 174.600 -1.183 0.000 1.105 330 S CA -0.211 57.659 58.200 -0.550 0.000 1.018 330 S CB 1.724 64.706 63.200 -0.362 0.000 1.021 330 S HN 1.392 nan 8.310 nan 0.000 0.483 331 A N 1.645 123.557 122.820 -1.513 0.000 2.557 331 A HA 1.050 5.365 4.320 -0.008 0.000 0.292 331 A C -0.338 176.318 177.584 -1.547 0.000 1.139 331 A CA -0.369 50.534 52.037 -1.891 0.000 0.665 331 A CB 1.287 19.590 19.000 -1.160 0.000 1.285 331 A HN 1.406 nan 8.150 nan 0.000 0.433 332 G N -1.248 106.945 108.800 -1.013 0.000 2.441 332 G HA2 0.548 4.503 3.960 -0.008 0.000 0.294 332 G HA3 0.548 4.503 3.960 -0.008 0.000 0.294 332 G C -1.874 172.901 174.900 -0.208 0.000 1.393 332 G CA -0.502 44.297 45.100 -0.501 0.000 0.796 332 G HN 0.879 nan 8.290 nan 0.000 0.494 333 I N 1.674 122.060 120.570 -0.307 0.000 2.420 333 I HA 0.286 4.451 4.170 -0.008 0.000 0.282 333 I C -2.416 173.539 176.117 -0.269 0.000 1.019 333 I CA -2.020 59.114 61.300 -0.275 0.000 1.130 333 I CB 2.367 40.106 38.000 -0.435 0.000 1.262 333 I HN 0.090 nan 8.210 nan 0.000 0.454 334 P HA -0.024 nan 4.420 nan 0.000 0.265 334 P C -0.589 176.622 177.300 -0.149 0.000 1.187 334 P CA -0.222 62.597 63.100 -0.468 0.000 0.766 334 P CB 0.574 31.554 31.700 -1.201 0.000 0.820 335 L N 3.425 124.645 121.223 -0.005 0.000 2.265 335 L HA 0.490 4.825 4.340 -0.008 0.000 0.288 335 L C 0.086 177.099 176.870 0.239 0.000 1.058 335 L CA -0.577 54.373 54.840 0.184 0.000 0.809 335 L CB 0.048 42.211 42.059 0.172 0.000 1.179 335 L HN 0.399 nan 8.230 nan 0.000 0.429 336 A N 6.845 129.786 122.820 0.201 0.000 2.540 336 A HA 0.427 4.742 4.320 -0.008 0.000 0.239 336 A C -1.897 175.811 177.584 0.206 0.000 1.061 336 A CA -0.752 51.435 52.037 0.250 0.000 0.758 336 A CB -1.082 18.009 19.000 0.152 0.000 0.991 336 A HN 0.746 nan 8.150 nan 0.000 0.502 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.157 63.100 0.096 0.000 0.800 337 P CB 0.000 31.737 31.700 0.062 0.000 0.726