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 2iq1_1_A DATA FIRST_RESID 90 DATA SEQUENCE ISLENVGCAS QIGKRKENED RFDFAQLTDE VLYFAVYDGH GGPAAADFCH DATA SEQUENCE THMEKCIMDL LPKEKNLETL LTLAFLEIDK AFSSHARLXX XATLLTSGTT DATA SEQUENCE ATVALLRDGI ELVVASVGDS RAILCRKGKP MKLTIDHTPE RKDEKERIKK DATA SEQUENCE CGGFVAWNSL GQPHVNGRLA MTRSIGDLDL KTSGVIAEPE TKRIKLHHAD DATA SEQUENCE DSFLVLTTDG INFMVNSQEI CDFVNQCHDP NEAAHAVTEQ AIQYGTEDNS DATA SEQUENCE TAVVVPFGAW 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 90 I HA 0.000 nan 4.170 nan 0.000 0.288 90 I C 0.000 176.170 176.117 0.089 0.000 1.063 90 I CA 0.000 61.364 61.300 0.107 0.000 1.566 90 I CB 0.000 38.139 38.000 0.232 0.000 1.214 91 S N 5.802 121.531 115.700 0.049 0.000 2.438 91 S HA 0.634 5.104 4.470 0.000 0.000 0.316 91 S C 0.848 175.461 174.600 0.021 0.000 1.084 91 S CA -0.755 57.465 58.200 0.033 0.000 1.107 91 S CB 1.554 64.757 63.200 0.005 0.000 0.981 91 S HN 0.565 nan 8.310 nan 0.000 0.466 92 L N 2.269 123.534 121.223 0.069 0.000 2.353 92 L HA -0.076 4.264 4.340 0.000 0.000 0.220 92 L C 2.742 179.647 176.870 0.058 0.000 1.133 92 L CA 1.088 55.980 54.840 0.086 0.000 0.798 92 L CB -0.480 41.710 42.059 0.218 0.000 0.922 92 L HN 0.834 nan 8.230 nan 0.000 0.445 93 E N 0.144 120.369 120.200 0.041 0.000 2.338 93 E HA -0.210 4.140 4.350 0.000 0.000 0.197 93 E C 0.631 177.203 176.600 -0.045 0.000 1.007 93 E CA 1.156 57.572 56.400 0.028 0.000 0.849 93 E CB -0.381 29.334 29.700 0.024 0.000 0.774 93 E HN 0.645 nan 8.360 nan 0.000 0.506 94 N N 0.477 119.106 118.700 -0.119 0.000 2.203 94 N HA 0.119 4.859 4.740 0.000 0.000 0.207 94 N C -0.612 174.691 175.510 -0.345 0.000 1.130 94 N CA -0.280 52.635 53.050 -0.225 0.000 0.861 94 N CB 1.328 39.660 38.487 -0.258 0.000 1.005 94 N HN -0.115 nan 8.380 nan 0.000 0.507 95 V N 1.336 121.038 119.914 -0.354 0.000 2.655 95 V HA 0.270 4.390 4.120 0.000 0.000 0.300 95 V C 1.012 176.856 176.094 -0.416 0.000 1.044 95 V CA -0.366 61.619 62.300 -0.525 0.000 1.095 95 V CB 0.890 32.158 31.823 -0.925 0.000 0.952 95 V HN 0.181 nan 8.190 nan 0.000 0.485 96 G N 3.122 111.669 108.800 -0.421 0.000 2.371 96 G HA2 0.535 4.495 3.960 0.000 0.000 0.326 96 G HA3 0.535 4.495 3.960 0.000 0.000 0.326 96 G C -0.906 173.808 174.900 -0.309 0.000 1.127 96 G CA -0.262 44.656 45.100 -0.302 0.000 0.885 96 G HN 0.807 nan 8.290 nan 0.000 0.477 97 C N 0.272 119.401 119.300 -0.284 0.000 2.888 97 C HA 0.923 5.383 4.460 0.000 0.000 0.308 97 C C 0.065 174.676 174.990 -0.631 0.000 1.213 97 C CA -0.276 58.443 59.018 -0.498 0.000 1.461 97 C CB 1.138 28.609 27.740 -0.449 0.000 1.934 97 C HN 1.173 nan 8.230 nan 0.000 0.474 98 A N 1.638 124.001 122.820 -0.762 0.000 2.540 98 A HA 0.851 5.171 4.320 0.000 0.000 0.297 98 A C -1.015 176.310 177.584 -0.432 0.000 1.056 98 A CA -0.203 51.439 52.037 -0.658 0.000 0.700 98 A CB 1.623 20.116 19.000 -0.845 0.000 1.280 98 A HN 0.890 nan 8.150 nan 0.000 0.398 99 S N 1.297 116.897 115.700 -0.167 0.000 2.736 99 S HA 0.516 4.987 4.470 0.000 0.000 0.285 99 S C -1.229 173.384 174.600 0.022 0.000 1.163 99 S CA -0.294 57.902 58.200 -0.006 0.000 1.025 99 S CB 0.795 64.138 63.200 0.239 0.000 1.030 99 S HN 0.657 nan 8.310 nan 0.000 0.486 100 Q N 4.001 123.800 119.800 -0.002 0.000 2.322 100 Q HA 0.422 4.762 4.340 0.000 0.000 0.265 100 Q C 0.944 176.955 176.000 0.019 0.000 0.985 100 Q CA -0.475 55.335 55.803 0.012 0.000 0.849 100 Q CB 2.203 30.939 28.738 -0.003 0.000 1.274 100 Q HN 0.835 nan 8.270 nan 0.000 0.449 101 I N 1.883 122.468 120.570 0.026 0.000 2.315 101 I HA -0.164 4.006 4.170 0.000 0.000 0.248 101 I C 0.969 177.103 176.117 0.028 0.000 1.117 101 I CA 1.933 63.249 61.300 0.028 0.000 1.404 101 I CB -0.045 37.971 38.000 0.026 0.000 1.071 101 I HN 0.973 nan 8.210 nan 0.000 0.419 102 G N 1.099 109.913 108.800 0.024 0.000 2.564 102 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 102 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 102 G C 0.176 175.095 174.900 0.031 0.000 1.242 102 G CA 0.233 45.349 45.100 0.027 0.000 0.951 102 G HN 0.284 nan 8.290 nan 0.000 0.564 103 K N 1.638 122.060 120.400 0.038 0.000 2.911 103 K HA 0.249 4.569 4.320 0.000 0.000 0.239 103 K C 0.913 177.536 176.600 0.039 0.000 1.090 103 K CA 0.185 56.495 56.287 0.037 0.000 1.225 103 K CB 0.053 32.578 32.500 0.041 0.000 1.087 103 K HN 0.330 nan 8.250 nan 0.000 0.464 104 R N 0.237 120.760 120.500 0.038 0.000 2.787 104 R HA 0.246 4.586 4.340 0.000 0.000 0.271 104 R C 1.138 177.458 176.300 0.033 0.000 0.993 104 R CA -0.566 55.558 56.100 0.040 0.000 0.993 104 R CB 1.195 31.523 30.300 0.046 0.000 1.155 104 R HN -0.064 nan 8.270 nan 0.000 0.486 105 K N 0.788 121.207 120.400 0.032 0.000 2.217 105 K HA -0.051 4.269 4.320 0.000 0.000 0.202 105 K C -0.261 176.354 176.600 0.024 0.000 1.051 105 K CA 1.301 57.604 56.287 0.026 0.000 0.952 105 K CB 0.470 32.985 32.500 0.026 0.000 0.736 105 K HN 0.534 nan 8.250 nan 0.000 0.453 106 E N 0.187 120.403 120.200 0.027 0.000 2.331 106 E HA 0.135 4.486 4.350 0.000 0.000 0.275 106 E C -1.535 175.079 176.600 0.024 0.000 0.895 106 E CA -0.727 55.686 56.400 0.022 0.000 0.753 106 E CB 1.209 30.922 29.700 0.022 0.000 1.216 106 E HN -0.052 nan 8.360 nan 0.000 0.434 107 N N 2.495 121.205 118.700 0.017 0.000 2.401 107 N HA 0.029 4.769 4.740 0.000 0.000 0.255 107 N C -0.326 175.190 175.510 0.011 0.000 1.110 107 N CA 0.448 53.510 53.050 0.019 0.000 0.949 107 N CB 0.770 39.268 38.487 0.018 0.000 1.110 107 N HN 0.527 nan 8.380 nan 0.000 0.490 108 E N 0.999 121.212 120.200 0.022 0.000 2.474 108 E HA 0.056 4.406 4.350 0.000 0.000 0.195 108 E C -0.652 175.961 176.600 0.021 0.000 1.039 108 E CA -0.179 56.231 56.400 0.016 0.000 0.881 108 E CB 0.416 30.133 29.700 0.028 0.000 0.970 108 E HN 0.549 nan 8.360 nan 0.000 0.486 109 D N 1.274 121.696 120.400 0.036 0.000 2.304 109 D HA 0.212 4.852 4.640 0.000 0.000 0.247 109 D C 0.115 176.444 176.300 0.049 0.000 1.089 109 D CA 0.182 54.221 54.000 0.065 0.000 0.910 109 D CB 0.801 41.650 40.800 0.081 0.000 1.199 109 D HN -0.179 nan 8.370 nan 0.000 0.426 110 R N 1.283 121.846 120.500 0.105 0.000 2.744 110 R HA 0.582 4.922 4.340 0.000 0.000 0.279 110 R C -0.804 175.645 176.300 0.249 0.000 0.977 110 R CA -0.830 55.284 56.100 0.023 0.000 0.906 110 R CB 1.527 31.809 30.300 -0.030 0.000 1.197 110 R HN 0.508 nan 8.270 nan 0.000 0.463 111 F N -1.204 118.824 119.950 0.131 0.000 2.626 111 F HA 0.769 5.296 4.527 0.000 0.000 0.311 111 F C -1.074 174.889 175.800 0.272 0.000 1.088 111 F CA -0.940 57.154 58.000 0.158 0.000 0.949 111 F CB 2.131 41.173 39.000 0.069 0.000 1.322 111 F HN 0.281 nan 8.300 nan 0.000 0.461 112 D N 0.719 121.334 120.400 0.358 0.000 2.648 112 D HA 0.629 5.269 4.640 0.000 0.000 0.244 112 D C -1.804 174.576 176.300 0.134 0.000 1.244 112 D CA -0.334 53.753 54.000 0.145 0.000 0.772 112 D CB 2.616 43.471 40.800 0.091 0.000 1.379 112 D HN 0.629 nan 8.370 nan 0.000 0.428 113 F N -0.303 119.676 119.950 0.048 0.000 2.641 113 F HA 0.936 5.463 4.527 0.000 0.000 0.308 113 F C -1.282 174.508 175.800 -0.016 0.000 1.105 113 F CA -0.875 57.056 58.000 -0.115 0.000 0.964 113 F CB 1.220 40.244 39.000 0.040 0.000 1.294 113 F HN 0.494 nan 8.300 nan 0.000 0.442 114 A N 1.721 124.597 122.820 0.094 0.000 2.586 114 A HA 0.605 4.925 4.320 0.000 0.000 0.291 114 A C -1.990 175.603 177.584 0.016 0.000 1.062 114 A CA -0.861 51.212 52.037 0.060 0.000 0.666 114 A CB 1.779 20.807 19.000 0.045 0.000 1.281 114 A HN 1.012 nan 8.150 nan 0.000 0.421 115 Q N 1.202 121.011 119.800 0.015 0.000 2.360 115 Q HA 0.532 4.872 4.340 0.000 0.000 0.254 115 Q C -0.402 175.593 176.000 -0.009 0.000 0.975 115 Q CA -0.487 55.319 55.803 0.004 0.000 0.912 115 Q CB 0.605 29.357 28.738 0.023 0.000 1.212 115 Q HN 0.753 nan 8.270 nan 0.000 0.452 116 L N 2.443 123.658 121.223 -0.013 0.000 2.127 116 L HA 0.084 4.424 4.340 0.000 0.000 0.203 116 L C 1.169 178.024 176.870 -0.024 0.000 1.080 116 L CA 1.081 55.900 54.840 -0.035 0.000 0.768 116 L CB 0.021 42.053 42.059 -0.045 0.000 0.924 116 L HN 0.718 nan 8.230 nan 0.000 0.444 117 T N -6.665 107.886 114.554 -0.006 0.000 2.778 117 T HA 0.191 4.541 4.350 0.000 0.000 0.293 117 T C 0.247 174.952 174.700 0.009 0.000 1.144 117 T CA -0.721 61.378 62.100 -0.001 0.000 1.010 117 T CB 1.552 70.421 68.868 0.002 0.000 1.325 117 T HN -0.165 nan 8.240 nan 0.000 0.515 118 D N 0.321 120.727 120.400 0.010 0.000 2.263 118 D HA -0.030 4.610 4.640 0.000 0.000 0.208 118 D C 1.328 177.642 176.300 0.024 0.000 0.971 118 D CA 1.302 55.312 54.000 0.016 0.000 0.867 118 D CB 0.170 40.977 40.800 0.012 0.000 0.929 118 D HN 0.654 nan 8.370 nan 0.000 0.492 119 E N -0.753 119.461 120.200 0.024 0.000 2.431 119 E HA 0.113 4.463 4.350 0.000 0.000 0.200 119 E C -0.077 176.550 176.600 0.045 0.000 0.995 119 E CA 0.052 56.471 56.400 0.032 0.000 0.915 119 E CB 1.151 30.866 29.700 0.025 0.000 0.930 119 E HN -0.071 nan 8.360 nan 0.000 0.496 120 V N 2.171 122.110 119.914 0.042 0.000 2.443 120 V HA 0.349 4.469 4.120 0.000 0.000 0.293 120 V C -0.677 175.444 176.094 0.045 0.000 1.021 120 V CA -0.680 61.652 62.300 0.054 0.000 0.848 120 V CB 1.438 33.289 31.823 0.046 0.000 0.998 120 V HN 0.084 nan 8.190 nan 0.000 0.424 121 L N 4.684 125.941 121.223 0.057 0.000 2.334 121 L HA 0.638 4.978 4.340 0.000 0.000 0.275 121 L C -0.940 175.856 176.870 -0.123 0.000 1.036 121 L CA -0.830 53.975 54.840 -0.058 0.000 0.807 121 L CB 1.615 43.661 42.059 -0.022 0.000 1.231 121 L HN 0.684 nan 8.230 nan 0.000 0.438 122 Y N 2.221 122.210 120.300 -0.519 0.000 2.425 122 Y HA 0.705 5.255 4.550 -0.000 0.000 0.344 122 Y C -1.628 173.883 175.900 -0.648 0.000 0.969 122 Y CA -1.194 56.687 58.100 -0.365 0.000 1.052 122 Y CB 1.564 39.939 38.460 -0.142 0.000 1.215 122 Y HN 0.321 nan 8.280 nan 0.000 0.451 123 F N 3.816 123.504 119.950 -0.436 0.000 2.596 123 F HA 0.837 5.364 4.527 0.000 0.000 0.311 123 F C -0.593 174.919 175.800 -0.480 0.000 1.116 123 F CA -0.705 57.074 58.000 -0.369 0.000 0.957 123 F CB 2.003 40.944 39.000 -0.098 0.000 1.250 123 F HN 0.718 nan 8.300 nan 0.000 0.444 124 A N 1.506 124.175 122.820 -0.252 0.000 2.589 124 A HA 0.884 5.204 4.320 0.000 0.000 0.296 124 A C -1.620 175.807 177.584 -0.260 0.000 1.062 124 A CA -0.822 51.028 52.037 -0.311 0.000 0.686 124 A CB 1.632 20.393 19.000 -0.398 0.000 1.282 124 A HN 1.278 nan 8.150 nan 0.000 0.404 125 V N -1.267 118.414 119.914 -0.388 0.000 2.914 125 V HA 0.926 5.046 4.120 0.000 0.000 0.314 125 V C -1.434 174.324 176.094 -0.560 0.000 1.084 125 V CA -0.969 61.164 62.300 -0.277 0.000 0.963 125 V CB 1.433 33.211 31.823 -0.075 0.000 1.025 125 V HN 0.840 nan 8.190 nan 0.000 0.432 126 Y N 1.272 121.622 120.300 0.084 0.000 2.346 126 Y HA 0.638 5.189 4.550 0.000 0.000 0.332 126 Y C -0.542 175.371 175.900 0.020 0.000 0.985 126 Y CA -0.799 57.323 58.100 0.036 0.000 1.112 126 Y CB 1.843 40.314 38.460 0.018 0.000 1.170 126 Y HN 0.819 nan 8.280 nan 0.000 0.447 127 D N 2.759 123.240 120.400 0.136 0.000 2.472 127 D HA 0.323 4.963 4.640 0.000 0.000 0.234 127 D C 0.269 176.621 176.300 0.086 0.000 1.088 127 D CA -0.157 53.896 54.000 0.089 0.000 0.882 127 D CB 0.880 41.711 40.800 0.051 0.000 1.037 127 D HN 0.771 nan 8.370 nan 0.000 0.520 128 G N 2.682 111.504 108.800 0.036 0.000 2.569 128 G HA2 0.409 4.369 3.960 0.000 0.000 0.249 128 G HA3 0.409 4.369 3.960 0.000 0.000 0.249 128 G C -0.151 174.754 174.900 0.009 0.000 1.216 128 G CA -0.302 44.757 45.100 -0.068 0.000 0.845 128 G HN 0.718 nan 8.290 nan 0.000 0.568 129 H N -1.877 117.211 119.070 0.031 0.000 3.016 129 H HA 0.481 5.037 4.556 -0.000 0.000 0.362 129 H C 0.519 175.871 175.328 0.042 0.000 1.233 129 H CA -0.628 55.447 56.048 0.044 0.000 1.124 129 H CB 1.237 31.034 29.762 0.058 0.000 1.850 129 H HN 1.533 nan 8.280 nan 0.000 0.549 130 G N 0.033 108.932 108.800 0.166 0.000 2.221 130 G HA2 0.160 4.120 3.960 0.000 0.000 0.265 130 G HA3 0.160 4.120 3.960 0.000 0.000 0.265 130 G C 0.700 175.635 174.900 0.059 0.000 1.041 130 G CA 0.791 45.959 45.100 0.112 0.000 0.807 130 G HN 1.994 nan 8.290 nan 0.000 0.502 131 G N -1.333 107.495 108.800 0.046 0.000 2.712 131 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 131 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 131 G C -1.046 173.862 174.900 0.013 0.000 1.181 131 G CA 0.055 45.177 45.100 0.036 0.000 0.762 131 G HN 0.715 nan 8.290 nan 0.000 0.641 132 P HA 0.119 nan 4.420 nan 0.000 0.242 132 P C 1.749 179.057 177.300 0.014 0.000 1.197 132 P CA 1.262 64.361 63.100 -0.001 0.000 0.765 132 P CB 0.182 31.883 31.700 0.002 0.000 0.936 133 A N 1.371 124.232 122.820 0.069 0.000 1.883 133 A HA -0.125 4.195 4.320 0.000 0.000 0.217 133 A C 2.456 180.125 177.584 0.142 0.000 1.186 133 A CA 2.286 54.434 52.037 0.185 0.000 0.624 133 A CB -1.493 17.682 19.000 0.291 0.000 0.822 133 A HN 0.260 nan 8.150 nan 0.000 0.444 134 A N -0.496 122.247 122.820 -0.129 0.000 1.898 134 A HA 0.235 4.555 4.320 0.000 0.000 0.216 134 A C 2.494 179.853 177.584 -0.375 0.000 1.181 134 A CA 1.961 53.599 52.037 -0.665 0.000 0.620 134 A CB -0.942 17.533 19.000 -0.876 0.000 0.819 134 A HN 1.041 nan 8.150 nan 0.000 0.442 135 A N -0.148 122.541 122.820 -0.217 0.000 1.898 135 A HA -0.166 4.154 4.320 0.000 0.000 0.216 135 A C 1.835 179.328 177.584 -0.152 0.000 1.181 135 A CA 2.049 53.994 52.037 -0.153 0.000 0.620 135 A CB -0.703 18.269 19.000 -0.046 0.000 0.819 135 A HN 0.510 nan 8.150 nan 0.000 0.442 136 D N -1.553 118.805 120.400 -0.071 0.000 2.117 136 D HA -0.154 4.486 4.640 0.000 0.000 0.197 136 D C 1.604 177.881 176.300 -0.037 0.000 0.987 136 D CA 1.274 55.245 54.000 -0.048 0.000 0.829 136 D CB -0.223 40.571 40.800 -0.012 0.000 0.961 136 D HN 0.389 nan 8.370 nan 0.000 0.460 137 F N 0.307 120.193 119.950 -0.108 0.000 2.095 137 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 137 F C 2.313 178.035 175.800 -0.130 0.000 1.104 137 F CA 1.310 59.291 58.000 -0.032 0.000 1.232 137 F CB -0.362 38.702 39.000 0.107 0.000 0.987 137 F HN 0.110 nan 8.300 nan 0.000 0.475 138 C N -0.322 118.899 119.300 -0.131 0.000 2.429 138 C HA -0.224 4.236 4.460 0.000 0.000 0.277 138 C C 2.857 177.483 174.990 -0.606 0.000 1.262 138 C CA 1.396 60.135 59.018 -0.465 0.000 1.733 138 C CB -1.572 25.592 27.740 -0.960 0.000 2.010 138 C HN 0.578 nan 8.230 nan 0.000 0.483 139 H N 0.621 119.295 119.070 -0.659 0.000 2.387 139 H HA -0.125 4.431 4.556 0.000 0.000 0.299 139 H C 1.957 177.099 175.328 -0.310 0.000 1.090 139 H CA 2.050 57.876 56.048 -0.370 0.000 1.332 139 H CB -0.145 29.486 29.762 -0.218 0.000 1.386 139 H HN 0.405 nan 8.280 nan 0.000 0.516 140 T N -0.055 114.266 114.554 -0.389 0.000 2.904 140 T HA -0.058 4.292 4.350 0.000 0.000 0.267 140 T C 1.380 175.598 174.700 -0.804 0.000 1.059 140 T CA 0.997 62.718 62.100 -0.631 0.000 1.137 140 T CB -0.030 68.349 68.868 -0.814 0.000 0.879 140 T HN 0.568 nan 8.240 nan 0.000 0.467 141 H N -0.935 117.870 119.070 -0.442 0.000 2.874 141 H HA 0.362 4.918 4.556 -0.000 0.000 0.264 141 H C 1.852 177.025 175.328 -0.259 0.000 1.007 141 H CA 0.059 55.874 56.048 -0.387 0.000 1.207 141 H CB 0.042 29.478 29.762 -0.543 0.000 1.487 141 H HN 0.203 nan 8.280 nan 0.000 0.505 142 M N 1.687 121.189 119.600 -0.163 0.000 2.108 142 M HA -0.121 4.359 4.480 0.000 0.000 0.261 142 M C 1.837 177.989 176.300 -0.247 0.000 1.066 142 M CA 1.624 56.853 55.300 -0.117 0.000 1.107 142 M CB -0.057 32.564 32.600 0.035 0.000 1.356 142 M HN 0.136 nan 8.290 nan 0.000 0.406 143 E N -0.592 119.379 120.200 -0.382 0.000 2.038 143 E HA -0.251 4.099 4.350 0.000 0.000 0.195 143 E C 2.104 178.549 176.600 -0.258 0.000 1.000 143 E CA 1.427 57.550 56.400 -0.462 0.000 0.803 143 E CB -0.321 29.137 29.700 -0.404 0.000 0.750 143 E HN 0.450 nan 8.360 nan 0.000 0.448 144 K N 0.681 120.973 120.400 -0.180 0.000 2.057 144 K HA -0.152 4.168 4.320 0.000 0.000 0.206 144 K C 2.351 178.906 176.600 -0.075 0.000 1.050 144 K CA 1.147 57.367 56.287 -0.111 0.000 0.935 144 K CB -0.341 32.110 32.500 -0.082 0.000 0.715 144 K HN 0.238 nan 8.250 nan 0.000 0.439 145 C N 0.964 120.227 119.300 -0.061 0.000 2.429 145 C HA -0.070 4.390 4.460 0.000 0.000 0.277 145 C C 2.564 177.545 174.990 -0.015 0.000 1.262 145 C CA 0.537 59.544 59.018 -0.018 0.000 1.733 145 C CB -0.870 26.878 27.740 0.014 0.000 2.010 145 C HN 0.472 nan 8.230 nan 0.000 0.483 146 I N 0.473 121.015 120.570 -0.047 0.000 2.202 146 I HA -0.232 3.938 4.170 0.000 0.000 0.242 146 I C 2.702 178.795 176.117 -0.040 0.000 1.091 146 I CA 1.952 63.233 61.300 -0.032 0.000 1.368 146 I CB -0.434 37.525 38.000 -0.068 0.000 1.058 146 I HN 0.343 nan 8.210 nan 0.000 0.410 147 M N 0.130 119.686 119.600 -0.074 0.000 2.159 147 M HA -0.229 4.251 4.480 0.000 0.000 0.263 147 M C 1.707 177.987 176.300 -0.033 0.000 1.063 147 M CA 1.606 56.873 55.300 -0.056 0.000 1.110 147 M CB -0.569 31.987 32.600 -0.073 0.000 1.374 147 M HN 0.176 nan 8.290 nan 0.000 0.411 148 D N 0.604 120.986 120.400 -0.030 0.000 2.182 148 D HA -0.108 4.532 4.640 0.000 0.000 0.201 148 D C 1.934 178.231 176.300 -0.005 0.000 0.986 148 D CA 1.244 55.234 54.000 -0.016 0.000 0.847 148 D CB -0.200 40.592 40.800 -0.013 0.000 0.942 148 D HN 0.361 nan 8.370 nan 0.000 0.467 149 L N -0.056 121.168 121.223 0.001 0.000 2.341 149 L HA 0.044 4.384 4.340 0.000 0.000 0.214 149 L C 2.303 179.179 176.870 0.010 0.000 1.115 149 L CA 0.041 54.888 54.840 0.011 0.000 0.820 149 L CB 0.033 42.107 42.059 0.025 0.000 0.944 149 L HN 0.001 nan 8.230 nan 0.000 0.452 150 L N 0.446 121.671 121.223 0.005 0.000 2.042 150 L HA -0.149 4.191 4.340 0.000 0.000 0.210 150 L C -0.218 176.655 176.870 0.006 0.000 1.076 150 L CA 1.266 56.111 54.840 0.007 0.000 0.749 150 L CB -1.514 40.547 42.059 0.003 0.000 0.893 150 L HN 0.294 nan 8.230 nan 0.000 0.432 151 P HA -0.081 nan 4.420 nan 0.000 0.236 151 P C 0.881 178.184 177.300 0.004 0.000 1.177 151 P CA 1.078 64.179 63.100 0.002 0.000 0.773 151 P CB 0.057 31.757 31.700 -0.001 0.000 0.878 152 K N -0.687 119.716 120.400 0.006 0.000 2.334 152 K HA 0.113 4.433 4.320 0.000 0.000 0.195 152 K C 0.427 177.033 176.600 0.010 0.000 1.045 152 K CA 0.379 56.670 56.287 0.007 0.000 1.004 152 K CB 0.484 32.989 32.500 0.008 0.000 0.837 152 K HN -0.007 nan 8.250 nan 0.000 0.510 153 E N 1.303 121.510 120.200 0.012 0.000 2.343 153 E HA 0.114 4.464 4.350 0.000 0.000 0.260 153 E C -0.290 176.318 176.600 0.014 0.000 0.908 153 E CA -0.218 56.190 56.400 0.013 0.000 0.814 153 E CB 1.369 31.079 29.700 0.017 0.000 1.302 153 E HN -0.089 nan 8.360 nan 0.000 0.408 154 K N 3.141 123.549 120.400 0.012 0.000 2.305 154 K HA 0.110 4.431 4.320 0.000 0.000 0.199 154 K C 0.382 176.991 176.600 0.014 0.000 1.047 154 K CA 0.092 56.386 56.287 0.012 0.000 0.976 154 K CB 0.240 32.745 32.500 0.009 0.000 0.765 154 K HN 0.323 nan 8.250 nan 0.000 0.474 155 N N 1.979 120.686 118.700 0.012 0.000 2.399 155 N HA -0.011 4.729 4.740 0.000 0.000 0.259 155 N C 0.766 176.284 175.510 0.014 0.000 1.160 155 N CA 0.104 53.161 53.050 0.011 0.000 0.946 155 N CB 0.733 39.224 38.487 0.007 0.000 1.156 155 N HN 0.184 nan 8.380 nan 0.000 0.489 156 L N 2.756 123.991 121.223 0.018 0.000 2.201 156 L HA -0.105 4.235 4.340 0.000 0.000 0.212 156 L C 1.860 178.739 176.870 0.015 0.000 1.105 156 L CA 1.014 55.870 54.840 0.027 0.000 0.775 156 L CB -0.061 42.023 42.059 0.040 0.000 0.913 156 L HN 0.569 nan 8.230 nan 0.000 0.440 157 E N -0.402 119.799 120.200 0.001 0.000 2.072 157 E HA -0.143 4.207 4.350 0.000 0.000 0.190 157 E C 2.108 178.692 176.600 -0.027 0.000 0.982 157 E CA 1.595 57.983 56.400 -0.020 0.000 0.803 157 E CB -0.047 29.642 29.700 -0.017 0.000 0.755 157 E HN 0.407 nan 8.360 nan 0.000 0.453 158 T N 2.052 116.600 114.554 -0.010 0.000 2.737 158 T HA -0.130 4.220 4.350 0.000 0.000 0.265 158 T C 1.966 176.668 174.700 0.004 0.000 1.038 158 T CA 0.732 62.829 62.100 -0.005 0.000 1.144 158 T CB -0.272 68.598 68.868 0.003 0.000 0.866 158 T HN 0.107 nan 8.240 nan 0.000 0.434 159 L N 0.605 121.837 121.223 0.014 0.000 1.989 159 L HA -0.102 4.238 4.340 0.000 0.000 0.211 159 L C 2.323 179.220 176.870 0.045 0.000 1.071 159 L CA 1.545 56.404 54.840 0.032 0.000 0.749 159 L CB -0.344 41.737 42.059 0.038 0.000 0.890 159 L HN 0.256 nan 8.230 nan 0.000 0.431 160 L N -0.874 120.362 121.223 0.021 0.000 2.083 160 L HA -0.224 4.116 4.340 0.000 0.000 0.209 160 L C 2.477 179.299 176.870 -0.079 0.000 1.083 160 L CA 1.707 56.548 54.840 0.002 0.000 0.752 160 L CB -0.791 41.224 42.059 -0.072 0.000 0.899 160 L HN 0.336 nan 8.230 nan 0.000 0.433 161 T N 0.206 114.703 114.554 -0.096 0.000 2.708 161 T HA -0.176 4.174 4.350 0.000 0.000 0.266 161 T C 1.950 176.679 174.700 0.049 0.000 1.037 161 T CA 1.252 63.312 62.100 -0.068 0.000 1.146 161 T CB -0.250 68.588 68.868 -0.050 0.000 0.865 161 T HN 0.200 nan 8.240 nan 0.000 0.435 162 L N 0.693 121.951 121.223 0.057 0.000 2.046 162 L HA -0.100 4.240 4.340 0.000 0.000 0.208 162 L C 3.070 180.017 176.870 0.127 0.000 1.077 162 L CA 1.241 56.128 54.840 0.079 0.000 0.747 162 L CB -0.724 41.368 42.059 0.055 0.000 0.896 162 L HN 0.253 nan 8.230 nan 0.000 0.432 163 A N -0.057 122.863 122.820 0.166 0.000 1.877 163 A HA -0.212 4.108 4.320 0.000 0.000 0.216 163 A C 2.039 179.809 177.584 0.311 0.000 1.186 163 A CA 1.479 53.646 52.037 0.217 0.000 0.620 163 A CB -0.771 18.375 19.000 0.243 0.000 0.822 163 A HN 0.261 nan 8.150 nan 0.000 0.443 164 F N 0.134 120.135 119.950 0.086 0.000 2.126 164 F HA -0.132 4.395 4.527 0.000 0.000 0.299 164 F C 2.183 178.030 175.800 0.077 0.000 1.096 164 F CA 1.161 59.218 58.000 0.095 0.000 1.255 164 F CB -0.746 38.310 39.000 0.094 0.000 0.997 164 F HN 0.092 nan 8.300 nan 0.000 0.479 165 L N -0.626 120.752 121.223 0.259 0.000 2.056 165 L HA -0.193 4.147 4.340 0.000 0.000 0.207 165 L C 2.346 179.287 176.870 0.117 0.000 1.078 165 L CA 1.348 56.279 54.840 0.152 0.000 0.749 165 L CB -0.751 41.374 42.059 0.109 0.000 0.901 165 L HN 0.130 nan 8.230 nan 0.000 0.433 166 E N 0.246 120.516 120.200 0.117 0.000 2.070 166 E HA -0.258 4.092 4.350 0.000 0.000 0.197 166 E C 2.280 178.944 176.600 0.106 0.000 1.004 166 E CA 1.319 57.776 56.400 0.093 0.000 0.805 166 E CB -0.019 29.731 29.700 0.084 0.000 0.744 166 E HN 0.369 nan 8.360 nan 0.000 0.451 167 I N 1.177 121.823 120.570 0.127 0.000 2.226 167 I HA -0.233 3.937 4.170 0.000 0.000 0.245 167 I C 2.180 178.382 176.117 0.141 0.000 1.100 167 I CA 1.441 62.837 61.300 0.159 0.000 1.374 167 I CB -0.756 37.304 38.000 0.101 0.000 1.057 167 I HN 0.127 nan 8.210 nan 0.000 0.413 168 D N 0.935 121.391 120.400 0.093 0.000 2.117 168 D HA -0.231 4.409 4.640 0.000 0.000 0.197 168 D C 2.259 178.605 176.300 0.077 0.000 0.987 168 D CA 1.326 55.375 54.000 0.083 0.000 0.829 168 D CB 0.032 40.880 40.800 0.079 0.000 0.961 168 D HN 0.160 nan 8.370 nan 0.000 0.460 169 K N -0.065 120.373 120.400 0.063 0.000 2.002 169 K HA -0.138 4.182 4.320 0.000 0.000 0.209 169 K C 2.053 178.657 176.600 0.006 0.000 1.048 169 K CA 1.357 57.664 56.287 0.032 0.000 0.930 169 K CB -0.260 32.261 32.500 0.035 0.000 0.714 169 K HN 0.109 nan 8.250 nan 0.000 0.438 170 A N 0.732 123.574 122.820 0.035 0.000 1.940 170 A HA -0.173 4.147 4.320 0.000 0.000 0.219 170 A C 2.004 179.496 177.584 -0.154 0.000 1.176 170 A CA 1.439 53.495 52.037 0.033 0.000 0.631 170 A CB -0.806 18.288 19.000 0.157 0.000 0.814 170 A HN 0.563 nan 8.150 nan 0.000 0.446 171 F N 1.640 121.296 119.950 -0.490 0.000 2.146 171 F HA -0.158 4.370 4.527 0.000 0.000 0.298 171 F C 2.771 178.337 175.800 -0.390 0.000 1.096 171 F CA 1.876 59.325 58.000 -0.918 0.000 1.275 171 F CB -0.431 38.067 39.000 -0.837 0.000 1.008 171 F HN 0.318 nan 8.300 nan 0.000 0.480 172 S N -0.338 115.206 115.700 -0.262 0.000 2.356 172 S HA -0.222 4.248 4.470 0.000 0.000 0.223 172 S C 2.192 176.626 174.600 -0.278 0.000 1.032 172 S CA 1.643 59.687 58.200 -0.261 0.000 1.005 172 S CB -1.153 62.004 63.200 -0.072 0.000 0.867 172 S HN 0.433 nan 8.310 nan 0.000 0.449 173 S N 1.325 116.916 115.700 -0.181 0.000 2.381 173 S HA -0.256 4.214 4.470 0.000 0.000 0.230 173 S C 1.773 176.268 174.600 -0.175 0.000 1.052 173 S CA 1.964 60.081 58.200 -0.137 0.000 1.068 173 S CB -0.923 62.236 63.200 -0.068 0.000 0.918 173 S HN 0.909 nan 8.310 nan 0.000 0.448 174 H N 1.372 120.230 119.070 -0.354 0.000 2.389 174 H HA 0.163 4.719 4.556 0.000 0.000 0.299 174 H C 2.001 177.088 175.328 -0.402 0.000 1.081 174 H CA 1.444 57.292 56.048 -0.334 0.000 1.345 174 H CB -0.474 29.082 29.762 -0.344 0.000 1.393 174 H HN 0.313 nan 8.280 nan 0.000 0.520 175 A N 0.365 122.750 122.820 -0.724 0.000 1.898 175 A HA -0.035 4.285 4.320 0.000 0.000 0.214 175 A C 2.359 179.712 177.584 -0.386 0.000 1.183 175 A CA 1.132 52.779 52.037 -0.650 0.000 0.622 175 A CB -0.317 18.259 19.000 -0.706 0.000 0.824 175 A HN 0.331 nan 8.150 nan 0.000 0.444 176 R N -0.838 119.479 120.500 -0.305 0.000 2.139 176 R HA 0.029 4.369 4.340 0.000 0.000 0.243 176 R C 1.018 177.217 176.300 -0.168 0.000 1.145 176 R CA 1.268 57.254 56.100 -0.190 0.000 0.976 176 R CB -0.449 29.762 30.300 -0.148 0.000 0.866 176 R HN 0.648 nan 8.270 nan 0.000 0.449 182 T N -1.286 113.267 114.554 -0.002 0.000 2.985 182 T HA 0.023 4.373 4.350 0.000 0.000 0.266 182 T C 1.656 176.377 174.700 0.034 0.000 1.076 182 T CA 1.444 63.556 62.100 0.020 0.000 1.135 182 T CB -0.442 68.444 68.868 0.029 0.000 0.890 182 T HN 0.126 nan 8.240 nan 0.000 0.480 183 L N 0.892 122.125 121.223 0.017 0.000 2.189 183 L HA 0.036 4.376 4.340 0.000 0.000 0.214 183 L C 2.386 179.280 176.870 0.040 0.000 1.097 183 L CA 1.315 56.177 54.840 0.036 0.000 0.764 183 L CB -0.823 41.189 42.059 -0.078 0.000 0.900 183 L HN 0.341 nan 8.230 nan 0.000 0.436 184 L N -1.196 120.024 121.223 -0.004 0.000 2.456 184 L HA -0.110 4.230 4.340 0.000 0.000 0.224 184 L C 1.445 178.350 176.870 0.059 0.000 1.148 184 L CA 1.307 56.152 54.840 0.008 0.000 0.825 184 L CB -0.753 41.295 42.059 -0.018 0.000 0.937 184 L HN 0.432 nan 8.230 nan 0.000 0.450 185 T N -5.625 108.973 114.554 0.073 0.000 3.182 185 T HA 0.144 4.494 4.350 0.000 0.000 0.277 185 T C 0.483 175.250 174.700 0.112 0.000 1.013 185 T CA -0.285 61.870 62.100 0.091 0.000 0.900 185 T CB 0.393 69.305 68.868 0.074 0.000 1.098 185 T HN 0.001 nan 8.240 nan 0.000 0.543 186 S N 0.519 116.289 115.700 0.117 0.000 2.537 186 S HA 0.727 5.197 4.470 0.000 0.000 0.275 186 S C 0.339 174.911 174.600 -0.047 0.000 1.272 186 S CA -0.241 57.992 58.200 0.055 0.000 1.050 186 S CB 0.546 63.827 63.200 0.135 0.000 0.961 186 S HN 0.776 nan 8.310 nan 0.000 0.496 187 G N 1.292 109.888 108.800 -0.340 0.000 2.708 187 G HA2 0.683 4.643 3.960 0.000 0.000 0.289 187 G HA3 0.683 4.643 3.960 0.000 0.000 0.289 187 G C -1.177 173.241 174.900 -0.804 0.000 1.416 187 G CA -0.498 44.315 45.100 -0.479 0.000 0.829 187 G HN 0.752 nan 8.290 nan 0.000 0.480 188 T N -0.991 113.325 114.554 -0.396 0.000 2.889 188 T HA 0.616 4.966 4.350 0.000 0.000 0.315 188 T C 0.364 175.096 174.700 0.053 0.000 1.291 188 T CA 0.248 62.231 62.100 -0.195 0.000 1.028 188 T CB 1.258 70.030 68.868 -0.159 0.000 1.235 188 T HN 1.221 nan 8.240 nan 0.000 0.491 189 T N 1.090 115.728 114.554 0.138 0.000 2.766 189 T HA 0.709 5.059 4.350 0.000 0.000 0.295 189 T C 0.076 174.878 174.700 0.169 0.000 1.024 189 T CA -0.251 61.943 62.100 0.156 0.000 1.018 189 T CB 0.811 69.757 68.868 0.130 0.000 1.002 189 T HN 1.138 nan 8.240 nan 0.000 0.532 190 A N 1.156 124.080 122.820 0.173 0.000 2.456 190 A HA 0.608 4.928 4.320 0.000 0.000 0.288 190 A C -0.272 177.429 177.584 0.196 0.000 1.042 190 A CA -0.841 51.282 52.037 0.143 0.000 0.738 190 A CB 1.463 20.463 19.000 0.000 0.000 1.266 190 A HN 0.839 nan 8.150 nan 0.000 0.407 191 T N 2.242 116.812 114.554 0.028 0.000 2.833 191 T HA 0.546 4.896 4.350 0.000 0.000 0.297 191 T C -0.722 174.022 174.700 0.072 0.000 1.015 191 T CA -0.284 61.883 62.100 0.110 0.000 0.963 191 T CB 1.023 69.912 68.868 0.034 0.000 0.955 191 T HN 0.561 nan 8.240 nan 0.000 0.449 192 V N 2.794 122.868 119.914 0.266 0.000 2.448 192 V HA 0.799 4.919 4.120 0.000 0.000 0.295 192 V C -0.005 176.227 176.094 0.230 0.000 1.025 192 V CA -0.982 61.479 62.300 0.269 0.000 0.859 192 V CB 1.556 33.696 31.823 0.528 0.000 0.988 192 V HN 1.012 nan 8.190 nan 0.000 0.431 193 A N 6.300 129.251 122.820 0.219 0.000 2.288 193 A HA 0.864 5.184 4.320 0.000 0.000 0.320 193 A C -0.790 177.002 177.584 0.346 0.000 1.217 193 A CA -0.466 51.730 52.037 0.264 0.000 0.840 193 A CB 0.603 19.762 19.000 0.267 0.000 1.179 193 A HN 0.808 nan 8.150 nan 0.000 0.504 194 L N 2.619 124.007 121.223 0.275 0.000 2.307 194 L HA 0.539 4.879 4.340 0.000 0.000 0.284 194 L C -0.846 176.167 176.870 0.238 0.000 1.023 194 L CA -0.843 54.149 54.840 0.253 0.000 0.810 194 L CB 1.720 43.891 42.059 0.186 0.000 1.231 194 L HN 0.655 nan 8.230 nan 0.000 0.423 195 L N 4.785 126.167 121.223 0.265 0.000 2.342 195 L HA 0.479 4.819 4.340 0.000 0.000 0.276 195 L C -0.469 176.493 176.870 0.153 0.000 0.997 195 L CA -0.133 54.845 54.840 0.230 0.000 0.838 195 L CB 1.250 43.534 42.059 0.374 0.000 1.224 195 L HN 0.537 nan 8.230 nan 0.000 0.416 196 R N 4.366 124.924 120.500 0.097 0.000 2.393 196 R HA 0.316 4.656 4.340 0.000 0.000 0.310 196 R C -0.674 175.658 176.300 0.053 0.000 0.968 196 R CA -0.195 55.947 56.100 0.069 0.000 0.867 196 R CB 0.801 31.133 30.300 0.052 0.000 1.124 196 R HN 0.820 nan 8.270 nan 0.000 0.450 197 D N 3.235 123.666 120.400 0.051 0.000 2.945 197 D HA -0.190 4.450 4.640 0.000 0.000 0.225 197 D C 0.721 177.049 176.300 0.046 0.000 1.158 197 D CA 1.598 55.622 54.000 0.039 0.000 0.805 197 D CB -1.050 39.764 40.800 0.024 0.000 1.098 197 D HN 1.064 nan 8.370 nan 0.000 0.426 198 G N -0.386 108.457 108.800 0.072 0.000 2.189 198 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 198 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 198 G C 0.897 175.861 174.900 0.106 0.000 0.975 198 G CA 1.210 46.366 45.100 0.094 0.000 0.644 198 G HN 0.725 nan 8.290 nan 0.000 0.537 199 I N -3.783 116.807 120.570 0.033 0.000 5.046 199 I HA 0.478 4.648 4.170 0.000 0.000 0.341 199 I C 0.394 176.464 176.117 -0.078 0.000 1.257 199 I CA 0.218 61.494 61.300 -0.040 0.000 1.421 199 I CB 0.487 38.474 38.000 -0.022 0.000 1.495 199 I HN 0.120 nan 8.210 nan 0.000 0.518 200 E N 2.813 122.996 120.200 -0.028 0.000 2.046 200 E HA 0.382 4.732 4.350 0.000 0.000 0.279 200 E C -1.230 175.371 176.600 0.002 0.000 0.989 200 E CA -0.770 55.618 56.400 -0.020 0.000 0.798 200 E CB 1.186 30.886 29.700 0.000 0.000 1.086 200 E HN 0.311 nan 8.360 nan 0.000 0.399 201 L N 6.083 127.294 121.223 -0.020 0.000 2.265 201 L HA 0.336 4.676 4.340 0.000 0.000 0.289 201 L C -1.412 175.478 176.870 0.033 0.000 1.033 201 L CA -0.537 54.313 54.840 0.018 0.000 0.814 201 L CB 1.389 43.437 42.059 -0.018 0.000 1.203 201 L HN 0.307 nan 8.230 nan 0.000 0.423 202 V N 5.993 125.948 119.914 0.067 0.000 2.448 202 V HA 0.558 4.678 4.120 0.000 0.000 0.295 202 V C -0.462 175.679 176.094 0.079 0.000 1.025 202 V CA -0.664 61.669 62.300 0.057 0.000 0.859 202 V CB 1.926 33.778 31.823 0.049 0.000 0.988 202 V HN 0.486 nan 8.190 nan 0.000 0.431 203 V N 3.872 123.817 119.914 0.053 0.000 2.448 203 V HA 0.846 4.966 4.120 0.000 0.000 0.295 203 V C 0.191 176.297 176.094 0.020 0.000 1.025 203 V CA -0.509 61.828 62.300 0.061 0.000 0.859 203 V CB 1.703 33.559 31.823 0.054 0.000 0.988 203 V HN 0.982 nan 8.190 nan 0.000 0.431 204 A N 3.865 126.692 122.820 0.013 0.000 2.342 204 A HA 0.955 5.275 4.320 0.000 0.000 0.323 204 A C -0.116 177.481 177.584 0.022 0.000 1.125 204 A CA -0.382 51.577 52.037 -0.129 0.000 0.785 204 A CB 1.592 20.322 19.000 -0.450 0.000 1.221 204 A HN 1.143 nan 8.150 nan 0.000 0.463 205 S N 0.360 116.103 115.700 0.072 0.000 2.546 205 S HA 0.772 5.242 4.470 0.000 0.000 0.274 205 S C -0.720 174.128 174.600 0.414 0.000 1.121 205 S CA -0.271 58.106 58.200 0.294 0.000 0.887 205 S CB 1.205 64.515 63.200 0.182 0.000 1.094 205 S HN 1.961 nan 8.310 nan 0.000 0.474 206 V N -0.474 119.742 119.914 0.503 0.000 2.588 206 V HA 1.009 5.129 4.120 0.000 0.000 0.304 206 V C 0.677 177.004 176.094 0.388 0.000 1.042 206 V CA 0.424 62.989 62.300 0.443 0.000 0.877 206 V CB 0.288 32.302 31.823 0.318 0.000 0.996 206 V HN 2.243 nan 8.190 nan 0.000 0.425 207 G N 4.706 113.811 108.800 0.509 0.000 2.501 207 G HA2 -0.028 3.932 3.960 0.000 0.000 0.213 207 G HA3 -0.028 3.932 3.960 0.000 0.000 0.213 207 G C -0.192 174.771 174.900 0.106 0.000 1.158 207 G CA 0.618 45.871 45.100 0.254 0.000 1.079 207 G HN 1.802 nan 8.290 nan 0.000 0.586 208 D N -0.534 119.900 120.400 0.055 0.000 2.636 208 D HA 0.407 5.047 4.640 0.000 0.000 0.270 208 D C 0.410 176.691 176.300 -0.032 0.000 1.430 208 D CA 0.557 54.552 54.000 -0.008 0.000 0.796 208 D CB 0.092 40.897 40.800 0.009 0.000 1.117 208 D HN 0.475 nan 8.370 nan 0.000 0.480 209 S N 0.621 116.315 115.700 -0.009 0.000 2.528 209 S HA 0.359 4.829 4.470 0.000 0.000 0.277 209 S C 0.383 174.968 174.600 -0.026 0.000 1.297 209 S CA -0.607 57.577 58.200 -0.028 0.000 1.052 209 S CB 1.085 64.276 63.200 -0.015 0.000 0.917 209 S HN 0.161 nan 8.310 nan 0.000 0.492 210 R N 1.400 121.879 120.500 -0.036 0.000 2.500 210 R HA 0.689 5.029 4.340 0.000 0.000 0.277 210 R C -0.485 175.804 176.300 -0.017 0.000 1.026 210 R CA -0.534 55.550 56.100 -0.026 0.000 1.058 210 R CB 1.065 31.351 30.300 -0.024 0.000 1.078 210 R HN 0.628 nan 8.270 nan 0.000 0.509 211 A N 3.243 126.059 122.820 -0.008 0.000 2.353 211 A HA 0.562 4.882 4.320 0.000 0.000 0.299 211 A C -0.776 176.811 177.584 0.005 0.000 1.089 211 A CA -0.633 51.404 52.037 0.001 0.000 0.736 211 A CB 0.692 19.699 19.000 0.012 0.000 1.195 211 A HN 0.644 nan 8.150 nan 0.000 0.447 212 I N 2.786 123.366 120.570 0.017 0.000 2.447 212 I HA 0.289 4.459 4.170 0.000 0.000 0.287 212 I C -0.793 175.330 176.117 0.010 0.000 1.023 212 I CA -0.673 60.636 61.300 0.014 0.000 1.083 212 I CB 1.957 39.977 38.000 0.033 0.000 1.245 212 I HN 0.620 nan 8.210 nan 0.000 0.434 213 L N 7.233 128.442 121.223 -0.022 0.000 2.290 213 L HA 0.365 4.705 4.340 0.000 0.000 0.284 213 L C -0.259 176.501 176.870 -0.183 0.000 1.078 213 L CA 0.088 54.897 54.840 -0.052 0.000 0.815 213 L CB 1.004 43.055 42.059 -0.014 0.000 1.162 213 L HN 0.753 nan 8.230 nan 0.000 0.435 214 C N 7.169 126.212 119.300 -0.428 0.000 2.289 214 C HA 0.473 4.933 4.460 0.000 0.000 0.340 214 C C 0.363 175.149 174.990 -0.341 0.000 1.152 214 C CA -0.590 58.084 59.018 -0.572 0.000 1.650 214 C CB -1.224 25.700 27.740 -1.360 0.000 2.203 214 C HN 0.925 nan 8.230 nan 0.000 0.511 215 R N 4.454 124.830 120.500 -0.206 0.000 2.343 215 R HA 0.330 4.670 4.340 0.000 0.000 0.320 215 R C 0.375 176.597 176.300 -0.130 0.000 0.956 215 R CA -0.330 55.684 56.100 -0.142 0.000 0.836 215 R CB 0.294 30.529 30.300 -0.108 0.000 1.151 215 R HN 0.774 nan 8.270 nan 0.000 0.450 216 K N 3.333 123.660 120.400 -0.121 0.000 3.077 216 K HA -0.249 4.071 4.320 0.000 0.000 0.264 216 K C 0.514 177.056 176.600 -0.098 0.000 1.008 216 K CA 0.893 57.117 56.287 -0.105 0.000 0.740 216 K CB -1.346 31.094 32.500 -0.100 0.000 1.273 216 K HN 1.187 nan 8.250 nan 0.000 0.477 217 G N -0.409 108.321 108.800 -0.116 0.000 2.205 217 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 217 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 217 G C -0.063 174.778 174.900 -0.099 0.000 0.980 217 G CA 0.916 45.955 45.100 -0.101 0.000 0.632 217 G HN 0.354 nan 8.290 nan 0.000 0.533 218 K N 1.000 121.335 120.400 -0.108 0.000 2.259 218 K HA 0.534 4.854 4.320 0.000 0.000 0.252 218 K C -2.826 173.713 176.600 -0.103 0.000 0.936 218 K CA -2.179 54.054 56.287 -0.089 0.000 0.810 218 K CB 2.492 34.949 32.500 -0.072 0.000 1.143 218 K HN -0.051 nan 8.250 nan 0.000 0.427 219 P HA 0.058 nan 4.420 nan 0.000 0.271 219 P C -0.985 176.278 177.300 -0.062 0.000 1.226 219 P CA -0.036 63.021 63.100 -0.071 0.000 0.765 219 P CB 0.494 32.168 31.700 -0.042 0.000 0.835 220 M N 3.548 123.109 119.600 -0.065 0.000 2.078 220 M HA 0.328 4.808 4.480 0.000 0.000 0.320 220 M C -0.739 175.541 176.300 -0.034 0.000 0.969 220 M CA -0.613 54.658 55.300 -0.048 0.000 0.929 220 M CB 0.995 33.563 32.600 -0.053 0.000 1.504 220 M HN 0.078 nan 8.290 nan 0.000 0.419 221 K N 5.099 125.483 120.400 -0.026 0.000 2.312 221 K HA 0.279 4.599 4.320 0.000 0.000 0.287 221 K C 0.048 176.638 176.600 -0.017 0.000 1.062 221 K CA -0.014 56.261 56.287 -0.020 0.000 0.934 221 K CB 0.845 33.333 32.500 -0.021 0.000 1.027 221 K HN 0.782 nan 8.250 nan 0.000 0.478 222 L N 2.408 123.624 121.223 -0.011 0.000 2.728 222 L HA 0.104 4.444 4.340 0.000 0.000 0.238 222 L C 0.337 177.204 176.870 -0.006 0.000 1.143 222 L CA -0.145 54.692 54.840 -0.005 0.000 0.937 222 L CB -0.043 42.020 42.059 0.007 0.000 1.225 222 L HN 0.717 nan 8.230 nan 0.000 0.507 223 T N -2.329 112.213 114.554 -0.019 0.000 2.896 223 T HA 0.708 5.058 4.350 0.000 0.000 0.297 223 T C -0.646 174.012 174.700 -0.070 0.000 1.108 223 T CA -0.571 61.506 62.100 -0.038 0.000 1.004 223 T CB 2.564 71.410 68.868 -0.038 0.000 1.159 223 T HN -0.054 nan 8.240 nan 0.000 0.499 224 I N 1.421 121.914 120.570 -0.127 0.000 2.465 224 I HA 0.353 4.524 4.170 0.000 0.000 0.291 224 I C -0.737 175.193 176.117 -0.312 0.000 1.014 224 I CA -1.072 60.138 61.300 -0.149 0.000 1.093 224 I CB 1.808 39.757 38.000 -0.084 0.000 1.267 224 I HN 0.584 nan 8.210 nan 0.000 0.431 225 D N 4.044 124.320 120.400 -0.207 0.000 2.493 225 D HA 0.032 4.672 4.640 0.000 0.000 0.240 225 D C -0.172 175.982 176.300 -0.244 0.000 1.142 225 D CA 0.514 54.387 54.000 -0.212 0.000 0.872 225 D CB 0.326 41.084 40.800 -0.069 0.000 1.173 225 D HN 0.437 nan 8.370 nan 0.000 0.467 226 H N 0.573 119.657 119.070 0.024 0.000 2.914 226 H HA 0.339 4.895 4.556 0.000 0.000 0.264 226 H C 0.197 175.521 175.328 -0.008 0.000 1.433 226 H CA -0.477 55.579 56.048 0.014 0.000 1.342 226 H CB 0.049 29.827 29.762 0.028 0.000 1.582 226 H HN 0.198 nan 8.280 nan 0.000 0.525 227 T N -0.804 113.789 114.554 0.064 0.000 2.916 227 T HA 0.217 4.568 4.350 0.000 0.000 0.292 227 T C -2.137 172.543 174.700 -0.033 0.000 1.055 227 T CA -2.610 59.484 62.100 -0.009 0.000 1.009 227 T CB 2.245 71.099 68.868 -0.024 0.000 1.118 227 T HN 0.018 nan 8.240 nan 0.000 0.497 228 P HA -0.008 nan 4.420 nan 0.000 0.222 228 P C 1.033 178.287 177.300 -0.078 0.000 1.147 228 P CA 0.753 63.776 63.100 -0.129 0.000 0.790 228 P CB 0.058 31.595 31.700 -0.271 0.000 0.780 229 E N -0.655 119.517 120.200 -0.047 0.000 2.418 229 E HA -0.082 4.268 4.350 0.000 0.000 0.197 229 E C 0.959 177.590 176.600 0.053 0.000 1.026 229 E CA 0.144 56.572 56.400 0.048 0.000 0.862 229 E CB -0.192 29.564 29.700 0.094 0.000 0.799 229 E HN 0.290 nan 8.360 nan 0.000 0.518 230 R N 1.864 122.385 120.500 0.034 0.000 2.401 230 R HA 0.000 4.340 4.340 0.000 0.000 0.299 230 R C 1.081 177.409 176.300 0.047 0.000 1.064 230 R CA -0.232 55.894 56.100 0.044 0.000 1.000 230 R CB 0.526 30.857 30.300 0.052 0.000 0.973 230 R HN -0.180 nan 8.270 nan 0.000 0.438 231 K N 2.629 123.058 120.400 0.048 0.000 2.032 231 K HA -0.181 4.139 4.320 0.000 0.000 0.209 231 K C 1.342 177.967 176.600 0.042 0.000 1.048 231 K CA 2.023 58.338 56.287 0.047 0.000 0.927 231 K CB -0.206 32.320 32.500 0.043 0.000 0.712 231 K HN 0.732 nan 8.250 nan 0.000 0.441 232 D N 0.784 121.209 120.400 0.042 0.000 2.144 232 D HA -0.156 4.484 4.640 0.000 0.000 0.200 232 D C 1.445 177.766 176.300 0.034 0.000 0.978 232 D CA 0.961 54.983 54.000 0.037 0.000 0.833 232 D CB -0.230 40.593 40.800 0.038 0.000 0.961 232 D HN 0.129 nan 8.370 nan 0.000 0.470 233 E N 1.216 121.441 120.200 0.041 0.000 2.028 233 E HA -0.105 4.245 4.350 0.000 0.000 0.191 233 E C 2.075 178.684 176.600 0.016 0.000 0.988 233 E CA 0.561 56.978 56.400 0.029 0.000 0.799 233 E CB -0.281 29.447 29.700 0.047 0.000 0.755 233 E HN 0.394 nan 8.360 nan 0.000 0.447 234 K N 0.753 121.165 120.400 0.020 0.000 2.049 234 K HA -0.277 4.043 4.320 0.000 0.000 0.219 234 K C 2.260 178.879 176.600 0.032 0.000 1.056 234 K CA 2.147 58.448 56.287 0.025 0.000 0.946 234 K CB -0.252 32.276 32.500 0.046 0.000 0.723 234 K HN 0.226 nan 8.250 nan 0.000 0.453 235 E N 0.721 120.943 120.200 0.035 0.000 2.051 235 E HA -0.258 4.093 4.350 0.000 0.000 0.192 235 E C 2.193 178.811 176.600 0.029 0.000 0.991 235 E CA 1.242 57.663 56.400 0.035 0.000 0.799 235 E CB -0.112 29.608 29.700 0.033 0.000 0.748 235 E HN 0.192 nan 8.360 nan 0.000 0.449 236 R N 0.202 120.714 120.500 0.021 0.000 2.096 236 R HA -0.119 4.221 4.340 0.000 0.000 0.235 236 R C 2.299 178.608 176.300 0.014 0.000 1.127 236 R CA 1.287 57.396 56.100 0.015 0.000 0.968 236 R CB -0.126 30.177 30.300 0.006 0.000 0.861 236 R HN 0.284 nan 8.270 nan 0.000 0.440 237 I N 1.588 122.164 120.570 0.010 0.000 2.127 237 I HA -0.292 3.878 4.170 0.000 0.000 0.241 237 I C 2.096 178.232 176.117 0.033 0.000 1.075 237 I CA 1.645 62.948 61.300 0.005 0.000 1.334 237 I CB -1.034 36.956 38.000 -0.018 0.000 1.040 237 I HN 0.209 nan 8.210 nan 0.000 0.405 238 K N 0.571 121.000 120.400 0.048 0.000 2.026 238 K HA -0.210 4.110 4.320 0.000 0.000 0.208 238 K C 2.156 178.789 176.600 0.055 0.000 1.048 238 K CA 1.245 57.573 56.287 0.068 0.000 0.929 238 K CB -0.220 32.323 32.500 0.071 0.000 0.713 238 K HN 0.218 nan 8.250 nan 0.000 0.439 239 K N 0.845 121.269 120.400 0.041 0.000 2.103 239 K HA -0.161 4.159 4.320 0.000 0.000 0.207 239 K C 1.314 177.934 176.600 0.033 0.000 1.048 239 K CA 1.500 57.807 56.287 0.034 0.000 0.930 239 K CB -0.052 32.464 32.500 0.027 0.000 0.716 239 K HN 0.206 nan 8.250 nan 0.000 0.444 240 C N 0.523 119.842 119.300 0.032 0.000 2.578 240 C HA 0.278 4.738 4.460 0.000 0.000 0.285 240 C C 1.192 176.206 174.990 0.041 0.000 1.297 240 C CA 0.150 59.186 59.018 0.030 0.000 1.690 240 C CB -0.945 26.808 27.740 0.021 0.000 1.773 240 C HN 0.785 nan 8.230 nan 0.000 0.594 241 G N 0.450 109.284 108.800 0.058 0.000 2.157 241 G HA2 -0.099 3.861 3.960 0.000 0.000 0.248 241 G HA3 -0.099 3.861 3.960 0.000 0.000 0.248 241 G C 0.386 175.360 174.900 0.124 0.000 0.979 241 G CA 0.084 45.233 45.100 0.081 0.000 0.650 241 G HN 0.779 nan 8.290 nan 0.000 0.529 242 G N -0.469 108.390 108.800 0.098 0.000 2.537 242 G HA2 0.936 4.896 3.960 0.000 0.000 0.297 242 G HA3 0.936 4.896 3.960 0.000 0.000 0.297 242 G C -0.292 174.729 174.900 0.202 0.000 1.310 242 G CA -0.367 44.783 45.100 0.083 0.000 1.027 242 G HN 1.396 nan 8.290 nan 0.000 0.505 243 F N -3.105 116.850 119.950 0.009 0.000 2.711 243 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 243 F C -1.098 174.696 175.800 -0.010 0.000 1.141 243 F CA -1.518 56.489 58.000 0.012 0.000 0.941 243 F CB 1.370 40.384 39.000 0.024 0.000 1.349 243 F HN 0.396 nan 8.300 nan 0.000 0.464 244 V N 1.923 121.908 119.914 0.118 0.000 2.435 244 V HA 0.811 4.931 4.120 0.000 0.000 0.290 244 V C -0.099 176.057 176.094 0.103 0.000 1.030 244 V CA -0.420 61.844 62.300 -0.059 0.000 0.881 244 V CB 1.002 32.739 31.823 -0.143 0.000 0.983 244 V HN 1.123 nan 8.190 nan 0.000 0.445 245 A N 4.494 127.315 122.820 0.001 0.000 2.331 245 A HA 0.770 5.090 4.320 0.000 0.000 0.320 245 A C -1.404 176.179 177.584 -0.002 0.000 1.138 245 A CA -0.546 51.579 52.037 0.148 0.000 0.790 245 A CB 0.686 19.831 19.000 0.242 0.000 1.206 245 A HN 0.803 nan 8.150 nan 0.000 0.470 246 W N 2.941 124.310 121.300 0.115 0.000 2.331 246 W HA 0.400 5.060 4.660 0.000 0.000 0.306 246 W C 0.612 177.181 176.519 0.082 0.000 1.162 246 W CA -0.257 57.147 57.345 0.098 0.000 1.232 246 W CB 0.869 30.369 29.460 0.067 0.000 1.235 246 W HN 0.868 nan 8.180 nan 0.000 0.479 247 N N 0.198 119.056 118.700 0.264 0.000 2.327 247 N HA 0.048 4.788 4.740 0.000 0.000 0.257 247 N C 1.061 176.663 175.510 0.153 0.000 1.281 247 N CA 0.120 53.260 53.050 0.150 0.000 0.942 247 N CB 0.091 38.614 38.487 0.061 0.000 1.199 247 N HN 0.314 nan 8.380 nan 0.000 0.532 248 S N -1.173 114.581 115.700 0.090 0.000 2.507 248 S HA -0.032 4.438 4.470 0.000 0.000 0.235 248 S C 1.396 176.037 174.600 0.068 0.000 0.988 248 S CA 0.353 58.595 58.200 0.071 0.000 0.944 248 S CB -0.710 62.516 63.200 0.043 0.000 0.762 248 S HN 0.538 nan 8.310 nan 0.000 0.526 249 L N 1.002 122.273 121.223 0.080 0.000 2.592 249 L HA 0.358 4.698 4.340 0.000 0.000 0.227 249 L C 1.611 178.543 176.870 0.104 0.000 1.127 249 L CA 0.186 55.068 54.840 0.070 0.000 0.884 249 L CB -0.787 41.301 42.059 0.048 0.000 1.065 249 L HN 0.500 nan 8.230 nan 0.000 0.457 250 G N 0.684 109.583 108.800 0.165 0.000 2.221 250 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 250 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 250 G C 0.011 175.151 174.900 0.400 0.000 1.041 250 G CA -0.041 45.216 45.100 0.262 0.000 0.807 250 G HN 0.505 nan 8.290 nan 0.000 0.502 251 Q N 0.467 120.446 119.800 0.298 0.000 2.290 251 Q HA 0.497 4.837 4.340 0.000 0.000 0.259 251 Q C -2.402 173.592 176.000 -0.010 0.000 0.941 251 Q CA -2.052 53.840 55.803 0.148 0.000 0.912 251 Q CB 2.544 31.333 28.738 0.085 0.000 1.244 251 Q HN 0.290 nan 8.270 nan 0.000 0.441 252 P HA 0.230 nan 4.420 nan 0.000 0.284 252 P C -1.261 175.689 177.300 -0.585 0.000 1.253 252 P CA -0.368 62.193 63.100 -0.899 0.000 0.800 252 P CB 1.089 31.908 31.700 -1.468 0.000 0.961 253 H N -0.640 118.186 119.070 -0.407 0.000 2.851 253 H HA 0.341 4.897 4.556 0.000 0.000 0.372 253 H C -0.531 174.618 175.328 -0.299 0.000 1.158 253 H CA -0.875 55.010 56.048 -0.272 0.000 1.159 253 H CB 1.639 31.289 29.762 -0.187 0.000 1.757 253 H HN -0.003 nan 8.280 nan 0.000 0.546 254 V N 3.313 123.126 119.914 -0.168 0.000 2.479 254 V HA -0.021 4.099 4.120 0.000 0.000 0.281 254 V C 0.238 176.107 176.094 -0.375 0.000 1.031 254 V CA -0.253 61.889 62.300 -0.265 0.000 1.038 254 V CB 0.103 31.814 31.823 -0.186 0.000 0.981 254 V HN 0.940 nan 8.190 nan 0.000 0.478 255 N N 3.766 121.977 118.700 -0.814 0.000 2.693 255 N HA -0.231 4.509 4.740 0.000 0.000 0.249 255 N C 1.182 176.414 175.510 -0.464 0.000 1.119 255 N CA 1.670 54.005 53.050 -1.191 0.000 0.717 255 N CB -1.304 36.812 38.487 -0.619 0.000 1.071 255 N HN 1.439 nan 8.380 nan 0.000 0.555 256 G N -1.940 106.706 108.800 -0.258 0.000 2.168 256 G HA2 -0.426 3.534 3.960 0.000 0.000 0.263 256 G HA3 -0.426 3.534 3.960 0.000 0.000 0.263 256 G C 1.069 175.904 174.900 -0.108 0.000 0.977 256 G CA 1.150 46.209 45.100 -0.068 0.000 0.659 256 G HN 0.562 nan 8.290 nan 0.000 0.533 257 R N -1.765 118.686 120.500 -0.082 0.000 2.215 257 R HA 0.517 4.857 4.340 0.000 0.000 0.190 257 R C 0.530 176.863 176.300 0.055 0.000 0.968 257 R CA 0.322 56.391 56.100 -0.053 0.000 1.122 257 R CB 0.232 30.509 30.300 -0.038 0.000 1.151 257 R HN 0.374 nan 8.270 nan 0.000 0.582 258 L N 0.124 121.384 121.223 0.060 0.000 2.313 258 L HA 0.542 4.882 4.340 0.000 0.000 0.283 258 L C 0.283 177.121 176.870 -0.054 0.000 1.013 258 L CA -0.423 54.426 54.840 0.016 0.000 0.816 258 L CB 1.788 43.814 42.059 -0.055 0.000 1.236 258 L HN 0.204 nan 8.230 nan 0.000 0.419 259 A N 6.108 128.842 122.820 -0.143 0.000 2.206 259 A HA 0.177 4.497 4.320 0.000 0.000 0.211 259 A C 0.626 178.084 177.584 -0.211 0.000 1.158 259 A CA 0.883 52.690 52.037 -0.384 0.000 0.761 259 A CB -0.575 18.237 19.000 -0.313 0.000 0.801 259 A HN 0.739 nan 8.150 nan 0.000 0.473 260 M N -3.294 116.230 119.600 -0.127 0.000 2.644 260 M HA 0.541 5.021 4.480 0.000 0.000 0.304 260 M C 0.263 176.547 176.300 -0.025 0.000 1.215 260 M CA -0.035 55.240 55.300 -0.042 0.000 0.871 260 M CB 1.707 34.319 32.600 0.020 0.000 1.740 260 M HN 0.020 nan 8.290 nan 0.000 0.464 261 T N -2.168 112.400 114.554 0.024 0.000 3.054 261 T HA 0.432 4.782 4.350 0.000 0.000 0.255 261 T C 0.359 175.055 174.700 -0.007 0.000 1.035 261 T CA -0.337 61.764 62.100 0.001 0.000 0.941 261 T CB 0.032 68.902 68.868 0.003 0.000 1.026 261 T HN 0.781 nan 8.240 nan 0.000 0.533 262 R N 1.011 121.526 120.500 0.024 0.000 2.698 262 R HA 0.715 5.055 4.340 0.000 0.000 0.275 262 R C -1.214 175.140 176.300 0.091 0.000 1.001 262 R CA -0.569 55.526 56.100 -0.007 0.000 0.896 262 R CB 2.269 32.451 30.300 -0.198 0.000 1.218 262 R HN 0.371 nan 8.270 nan 0.000 0.462 263 S N 1.279 117.035 115.700 0.094 0.000 2.636 263 S HA 0.488 4.958 4.470 0.000 0.000 0.266 263 S C -1.116 173.525 174.600 0.068 0.000 1.147 263 S CA -1.016 57.255 58.200 0.118 0.000 0.815 263 S CB 1.124 64.421 63.200 0.161 0.000 1.119 263 S HN 0.355 nan 8.310 nan 0.000 0.470 264 I N 2.261 122.832 120.570 0.002 0.000 2.353 264 I HA 0.664 4.834 4.170 0.000 0.000 0.293 264 I C 1.461 177.480 176.117 -0.162 0.000 0.992 264 I CA 1.172 62.421 61.300 -0.085 0.000 1.268 264 I CB 0.179 38.069 38.000 -0.185 0.000 1.387 264 I HN 1.415 nan 8.210 nan 0.000 0.478 265 G N 6.112 114.865 108.800 -0.078 0.000 2.496 265 G HA2 -0.227 3.733 3.960 0.000 0.000 0.243 265 G HA3 -0.227 3.733 3.960 0.000 0.000 0.243 265 G C -0.143 174.818 174.900 0.102 0.000 1.176 265 G CA -0.045 45.081 45.100 0.044 0.000 0.940 265 G HN 0.692 nan 8.290 nan 0.000 0.573 266 D N -0.197 120.272 120.400 0.115 0.000 2.704 266 D HA -0.162 4.478 4.640 0.000 0.000 0.232 266 D C 1.794 178.152 176.300 0.096 0.000 1.183 266 D CA 1.091 55.167 54.000 0.126 0.000 0.647 266 D CB -0.947 39.942 40.800 0.149 0.000 1.013 266 D HN 0.560 nan 8.370 nan 0.000 0.415 267 L N 0.136 121.421 121.223 0.103 0.000 2.129 267 L HA -0.235 4.105 4.340 0.000 0.000 0.212 267 L C 2.344 179.237 176.870 0.038 0.000 1.087 267 L CA 2.197 57.075 54.840 0.064 0.000 0.757 267 L CB -0.292 41.789 42.059 0.036 0.000 0.896 267 L HN 0.202 nan 8.230 nan 0.000 0.434 268 D N -0.256 120.167 120.400 0.038 0.000 2.350 268 D HA -0.176 4.464 4.640 0.000 0.000 0.216 268 D C 1.649 177.962 176.300 0.022 0.000 0.968 268 D CA 1.033 55.048 54.000 0.026 0.000 0.894 268 D CB 0.020 40.836 40.800 0.026 0.000 0.909 268 D HN 0.348 nan 8.370 nan 0.000 0.520 269 L N -0.871 120.367 121.223 0.025 0.000 2.858 269 L HA 0.269 4.609 4.340 0.000 0.000 0.251 269 L C 1.806 178.685 176.870 0.014 0.000 1.149 269 L CA -0.359 54.487 54.840 0.010 0.000 0.955 269 L CB 0.216 42.273 42.059 -0.003 0.000 1.289 269 L HN -0.142 nan 8.230 nan 0.000 0.542 270 K N 0.409 120.824 120.400 0.025 0.000 2.283 270 K HA -0.057 4.263 4.320 0.000 0.000 0.202 270 K C 1.824 178.435 176.600 0.019 0.000 1.048 270 K CA 1.625 57.928 56.287 0.026 0.000 0.948 270 K CB -0.141 32.379 32.500 0.034 0.000 0.742 270 K HN 0.384 nan 8.250 nan 0.000 0.458 271 T N -3.232 111.333 114.554 0.017 0.000 3.086 271 T HA 0.150 4.500 4.350 0.000 0.000 0.250 271 T C 1.238 175.949 174.700 0.018 0.000 1.074 271 T CA -0.072 62.039 62.100 0.018 0.000 0.988 271 T CB 0.274 69.153 68.868 0.018 0.000 0.988 271 T HN -0.166 nan 8.240 nan 0.000 0.530 272 S N 0.529 116.237 115.700 0.013 0.000 2.601 272 S HA 0.562 5.032 4.470 0.000 0.000 0.244 272 S C 1.560 176.158 174.600 -0.002 0.000 1.001 272 S CA -0.074 58.132 58.200 0.010 0.000 0.984 272 S CB 0.187 63.385 63.200 -0.003 0.000 0.842 272 S HN 0.889 nan 8.310 nan 0.000 0.474 273 G N 0.739 109.540 108.800 0.001 0.000 2.218 273 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 273 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 273 G C 0.099 174.991 174.900 -0.013 0.000 0.994 273 G CA -0.267 44.830 45.100 -0.005 0.000 0.637 273 G HN 0.412 nan 8.290 nan 0.000 0.505 274 V N 3.853 123.761 119.914 -0.010 0.000 2.352 274 V HA 0.461 4.581 4.120 0.000 0.000 0.253 274 V C 1.123 177.221 176.094 0.007 0.000 1.083 274 V CA 0.128 62.425 62.300 -0.005 0.000 0.993 274 V CB -0.147 31.679 31.823 0.004 0.000 1.111 274 V HN 0.554 nan 8.190 nan 0.000 0.490 275 I N 1.709 122.275 120.570 -0.006 0.000 2.783 275 I HA 0.775 4.945 4.170 0.000 0.000 0.312 275 I C 1.017 177.150 176.117 0.027 0.000 0.988 275 I CA -0.595 60.708 61.300 0.006 0.000 1.182 275 I CB 1.761 39.755 38.000 -0.010 0.000 1.368 275 I HN 0.383 nan 8.210 nan 0.000 0.511 276 A N 2.353 125.209 122.820 0.061 0.000 2.348 276 A HA 0.130 4.450 4.320 0.000 0.000 0.224 276 A C 0.820 178.508 177.584 0.173 0.000 1.227 276 A CA -0.083 52.027 52.037 0.122 0.000 0.885 276 A CB -0.364 18.708 19.000 0.120 0.000 0.933 276 A HN 0.841 nan 8.150 nan 0.000 0.506 277 E N 2.192 122.441 120.200 0.082 0.000 2.257 277 E HA 0.215 4.565 4.350 0.000 0.000 0.278 277 E C -2.439 174.166 176.600 0.009 0.000 1.049 277 E CA -1.992 54.439 56.400 0.051 0.000 0.876 277 E CB 1.092 30.798 29.700 0.010 0.000 1.035 277 E HN 0.239 nan 8.360 nan 0.000 0.419 278 P HA 0.168 nan 4.420 nan 0.000 0.278 278 P C -0.878 176.387 177.300 -0.059 0.000 1.266 278 P CA -0.325 62.727 63.100 -0.079 0.000 0.807 278 P CB 0.988 32.383 31.700 -0.507 0.000 1.094 279 E N -0.455 119.778 120.200 0.055 0.000 2.283 279 E HA 0.431 4.781 4.350 0.000 0.000 0.271 279 E C -0.029 176.568 176.600 -0.004 0.000 1.031 279 E CA -0.481 55.953 56.400 0.057 0.000 0.868 279 E CB 0.985 30.788 29.700 0.173 0.000 1.094 279 E HN 0.489 nan 8.360 nan 0.000 0.401 280 T N -0.319 114.225 114.554 -0.018 0.000 2.907 280 T HA 0.647 4.997 4.350 0.000 0.000 0.292 280 T C -0.735 173.960 174.700 -0.008 0.000 1.043 280 T CA -1.036 61.045 62.100 -0.033 0.000 1.003 280 T CB 1.934 70.770 68.868 -0.053 0.000 1.084 280 T HN 0.298 nan 8.240 nan 0.000 0.483 281 K N 0.527 120.924 120.400 -0.004 0.000 2.468 281 K HA 0.583 4.904 4.320 0.000 0.000 0.252 281 K C -1.152 175.449 176.600 0.002 0.000 0.932 281 K CA -0.738 55.549 56.287 -0.000 0.000 0.794 281 K CB 2.070 34.571 32.500 0.002 0.000 1.241 281 K HN 0.756 nan 8.250 nan 0.000 0.428 282 R N 5.137 125.636 120.500 -0.002 0.000 2.534 282 R HA 0.563 4.903 4.340 0.000 0.000 0.301 282 R C -1.167 175.126 176.300 -0.012 0.000 0.961 282 R CA -0.641 55.458 56.100 -0.003 0.000 0.871 282 R CB 0.896 31.194 30.300 -0.003 0.000 1.170 282 R HN 0.546 nan 8.270 nan 0.000 0.446 283 I N 3.410 123.968 120.570 -0.020 0.000 2.656 283 I HA 0.260 4.430 4.170 0.000 0.000 0.292 283 I C -0.662 175.421 176.117 -0.057 0.000 1.144 283 I CA -0.792 60.486 61.300 -0.036 0.000 1.038 283 I CB 1.957 39.933 38.000 -0.040 0.000 1.244 283 I HN 0.653 nan 8.210 nan 0.000 0.420 284 K N 5.930 126.293 120.400 -0.062 0.000 2.276 284 K HA 0.489 4.809 4.320 0.000 0.000 0.285 284 K C -0.609 175.910 176.600 -0.136 0.000 1.062 284 K CA -0.507 55.728 56.287 -0.087 0.000 0.918 284 K CB 0.865 33.327 32.500 -0.063 0.000 1.055 284 K HN 0.515 nan 8.250 nan 0.000 0.477 285 L N 3.831 124.916 121.223 -0.230 0.000 2.456 285 L HA 0.064 4.404 4.340 0.000 0.000 0.272 285 L C 0.328 176.997 176.870 -0.336 0.000 1.189 285 L CA -0.024 54.582 54.840 -0.391 0.000 0.846 285 L CB 0.339 41.969 42.059 -0.716 0.000 1.111 285 L HN 0.627 nan 8.230 nan 0.000 0.475 286 H N 3.150 121.989 119.070 -0.385 0.000 2.792 286 H HA 0.176 4.732 4.556 0.000 0.000 0.298 286 H C 0.623 175.792 175.328 -0.265 0.000 1.042 286 H CA -0.450 55.441 56.048 -0.263 0.000 1.300 286 H CB 0.616 30.296 29.762 -0.136 0.000 1.431 286 H HN 0.527 nan 8.280 nan 0.000 0.496 287 H N 2.978 122.109 119.070 0.101 0.000 2.543 287 H HA -0.041 4.515 4.556 0.000 0.000 0.286 287 H C 1.602 177.051 175.328 0.202 0.000 1.037 287 H CA 1.109 57.229 56.048 0.120 0.000 1.250 287 H CB 0.225 30.004 29.762 0.029 0.000 1.373 287 H HN 0.660 nan 8.280 nan 0.000 0.580 288 A N 0.576 123.668 122.820 0.453 0.000 1.930 288 A HA -0.091 4.229 4.320 0.000 0.000 0.215 288 A C 1.852 179.478 177.584 0.071 0.000 1.176 288 A CA 1.295 53.474 52.037 0.237 0.000 0.632 288 A CB 0.179 19.324 19.000 0.242 0.000 0.819 288 A HN 0.203 nan 8.150 nan 0.000 0.445 289 D N 0.149 120.541 120.400 -0.012 0.000 2.277 289 D HA 0.040 4.680 4.640 0.000 0.000 0.209 289 D C -0.467 175.808 176.300 -0.042 0.000 0.970 289 D CA 0.480 54.414 54.000 -0.110 0.000 0.874 289 D CB -0.094 40.557 40.800 -0.248 0.000 0.982 289 D HN 0.244 nan 8.370 nan 0.000 0.504 290 D N 0.006 120.416 120.400 0.017 0.000 2.317 290 D HA 0.113 4.753 4.640 0.000 0.000 0.234 290 D C 0.772 177.181 176.300 0.181 0.000 1.112 290 D CA -0.031 53.992 54.000 0.038 0.000 0.840 290 D CB 2.215 42.994 40.800 -0.035 0.000 1.078 290 D HN -0.190 nan 8.370 nan 0.000 0.486 291 S N 2.530 118.270 115.700 0.067 0.000 2.460 291 S HA 0.194 4.665 4.470 0.000 0.000 0.226 291 S C 0.109 174.917 174.600 0.346 0.000 1.057 291 S CA 0.322 58.596 58.200 0.123 0.000 0.948 291 S CB 0.136 63.259 63.200 -0.128 0.000 0.822 291 S HN 0.484 nan 8.310 nan 0.000 0.512 292 F N -0.514 119.528 119.950 0.153 0.000 2.807 292 F HA 0.688 5.215 4.527 0.000 0.000 0.316 292 F C -1.601 174.072 175.800 -0.213 0.000 1.162 292 F CA -1.633 56.265 58.000 -0.170 0.000 0.910 292 F CB 0.736 39.778 39.000 0.071 0.000 1.314 292 F HN -0.008 nan 8.300 nan 0.000 0.454 293 L N 2.332 123.403 121.223 -0.253 0.000 2.322 293 L HA 0.882 5.222 4.340 0.000 0.000 0.281 293 L C -1.519 175.340 176.870 -0.019 0.000 1.014 293 L CA -0.843 53.952 54.840 -0.075 0.000 0.815 293 L CB 1.688 43.649 42.059 -0.164 0.000 1.247 293 L HN 0.816 nan 8.230 nan 0.000 0.421 294 V N 6.681 126.645 119.914 0.082 0.000 2.531 294 V HA 0.572 4.692 4.120 0.000 0.000 0.301 294 V C -0.919 175.159 176.094 -0.026 0.000 1.034 294 V CA -0.539 61.766 62.300 0.008 0.000 0.865 294 V CB 1.818 33.685 31.823 0.072 0.000 0.995 294 V HN 0.726 nan 8.190 nan 0.000 0.424 295 L N 6.628 127.806 121.223 -0.075 0.000 2.307 295 L HA 0.800 5.140 4.340 0.000 0.000 0.284 295 L C 0.125 176.953 176.870 -0.071 0.000 1.023 295 L CA -0.362 54.441 54.840 -0.061 0.000 0.810 295 L CB 1.968 43.990 42.059 -0.062 0.000 1.231 295 L HN 0.796 nan 8.230 nan 0.000 0.423 296 T N -1.824 112.696 114.554 -0.057 0.000 2.906 296 T HA 0.667 5.017 4.350 0.000 0.000 0.295 296 T C -0.109 174.549 174.700 -0.071 0.000 1.061 296 T CA -0.712 61.348 62.100 -0.066 0.000 1.000 296 T CB 2.042 70.879 68.868 -0.051 0.000 1.103 296 T HN 0.628 nan 8.240 nan 0.000 0.486 297 T N -1.323 113.183 114.554 -0.080 0.000 2.910 297 T HA 0.402 4.753 4.350 0.000 0.000 0.279 297 T C 0.885 175.475 174.700 -0.183 0.000 0.989 297 T CA -0.075 61.965 62.100 -0.101 0.000 0.968 297 T CB 0.851 69.684 68.868 -0.058 0.000 1.135 297 T HN 0.698 nan 8.240 nan 0.000 0.562 298 D N -0.527 119.700 120.400 -0.288 0.000 2.264 298 D HA 0.029 4.669 4.640 0.000 0.000 0.208 298 D C 2.049 178.045 176.300 -0.507 0.000 0.966 298 D CA 1.135 54.742 54.000 -0.654 0.000 0.864 298 D CB -1.016 39.167 40.800 -1.028 0.000 0.933 298 D HN 0.712 nan 8.370 nan 0.000 0.499 299 G N 0.604 109.282 108.800 -0.203 0.000 2.422 299 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 299 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 299 G C 1.742 176.624 174.900 -0.031 0.000 1.146 299 G CA 0.850 45.916 45.100 -0.057 0.000 0.769 299 G HN 0.365 nan 8.290 nan 0.000 0.547 300 I N 0.883 121.414 120.570 -0.067 0.000 2.235 300 I HA -0.060 4.110 4.170 0.000 0.000 0.241 300 I C 2.392 178.513 176.117 0.007 0.000 1.085 300 I CA 0.636 61.927 61.300 -0.015 0.000 1.378 300 I CB -0.168 37.819 38.000 -0.022 0.000 1.076 300 I HN -0.004 nan 8.210 nan 0.000 0.415 301 N N 0.821 119.467 118.700 -0.090 0.000 2.149 301 N HA -0.181 4.559 4.740 0.000 0.000 0.188 301 N C 1.715 177.276 175.510 0.085 0.000 1.019 301 N CA 1.487 54.500 53.050 -0.061 0.000 0.857 301 N CB -0.473 37.911 38.487 -0.171 0.000 0.997 301 N HN 0.209 nan 8.380 nan 0.000 0.426 302 F N 0.606 120.590 119.950 0.057 0.000 2.365 302 F HA 0.072 4.599 4.527 -0.000 0.000 0.300 302 F C 2.066 177.919 175.800 0.087 0.000 1.090 302 F CA 0.507 58.544 58.000 0.061 0.000 1.408 302 F CB -0.308 38.725 39.000 0.056 0.000 1.060 302 F HN -0.001 nan 8.300 nan 0.000 0.534 303 M N -0.580 119.194 119.600 0.290 0.000 2.447 303 M HA 0.161 4.641 4.480 0.000 0.000 0.266 303 M C 0.473 176.951 176.300 0.297 0.000 1.120 303 M CA 0.708 56.187 55.300 0.298 0.000 1.166 303 M CB -0.577 32.218 32.600 0.325 0.000 1.349 303 M HN -0.131 nan 8.290 nan 0.000 0.463 304 V N -0.297 119.757 119.914 0.233 0.000 3.007 304 V HA 0.585 4.705 4.120 0.000 0.000 0.311 304 V C -0.671 175.481 176.094 0.097 0.000 1.120 304 V CA -1.670 60.742 62.300 0.186 0.000 0.980 304 V CB 1.436 33.392 31.823 0.222 0.000 1.033 304 V HN 0.407 nan 8.190 nan 0.000 0.429 305 N N 1.471 120.201 118.700 0.050 0.000 2.418 305 N HA 0.320 5.060 4.740 0.000 0.000 0.283 305 N C 1.233 176.738 175.510 -0.009 0.000 1.267 305 N CA 0.024 53.087 53.050 0.022 0.000 0.975 305 N CB 0.642 39.136 38.487 0.012 0.000 1.167 305 N HN 0.896 nan 8.380 nan 0.000 0.581 306 S N -2.054 113.640 115.700 -0.011 0.000 2.436 306 S HA -0.161 4.309 4.470 0.000 0.000 0.228 306 S C 1.690 176.270 174.600 -0.033 0.000 1.014 306 S CA 0.713 58.905 58.200 -0.014 0.000 0.950 306 S CB -0.482 62.714 63.200 -0.008 0.000 0.784 306 S HN 0.625 nan 8.310 nan 0.000 0.504 307 Q N 1.823 121.595 119.800 -0.047 0.000 2.061 307 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 307 Q C 1.900 177.820 176.000 -0.134 0.000 0.984 307 Q CA 2.310 58.072 55.803 -0.069 0.000 0.846 307 Q CB -0.590 28.112 28.738 -0.060 0.000 0.902 307 Q HN 0.795 nan 8.270 nan 0.000 0.421 308 E N -0.189 119.902 120.200 -0.182 0.000 2.077 308 E HA -0.177 4.173 4.350 0.000 0.000 0.193 308 E C 2.107 178.363 176.600 -0.573 0.000 0.989 308 E CA 1.374 57.529 56.400 -0.409 0.000 0.800 308 E CB -0.282 29.215 29.700 -0.338 0.000 0.746 308 E HN 0.422 nan 8.360 nan 0.000 0.452 309 I N 0.902 121.321 120.570 -0.252 0.000 2.118 309 I HA -0.377 3.793 4.170 0.000 0.000 0.241 309 I C 2.521 178.616 176.117 -0.036 0.000 1.070 309 I CA 0.964 62.212 61.300 -0.088 0.000 1.327 309 I CB -0.377 37.635 38.000 0.019 0.000 1.034 309 I HN 0.260 nan 8.210 nan 0.000 0.405 310 C N 0.578 119.885 119.300 0.011 0.000 2.413 310 C HA -0.181 4.279 4.460 0.000 0.000 0.276 310 C C 2.478 177.511 174.990 0.071 0.000 1.248 310 C CA 0.864 59.974 59.018 0.153 0.000 1.742 310 C CB -1.119 26.689 27.740 0.114 0.000 2.017 310 C HN 0.537 nan 8.230 nan 0.000 0.481 311 D N 0.566 120.914 120.400 -0.087 0.000 2.092 311 D HA -0.122 4.518 4.640 0.000 0.000 0.193 311 D C 1.806 178.095 176.300 -0.020 0.000 0.994 311 D CA 1.398 55.333 54.000 -0.110 0.000 0.828 311 D CB -0.564 40.104 40.800 -0.221 0.000 0.963 311 D HN 0.348 nan 8.370 nan 0.000 0.450 312 F N 0.913 120.864 119.950 0.000 0.000 2.120 312 F HA -0.156 4.371 4.527 0.000 0.000 0.300 312 F C 2.592 178.354 175.800 -0.063 0.000 1.095 312 F CA 0.300 58.281 58.000 -0.031 0.000 1.249 312 F CB -1.237 37.733 39.000 -0.050 0.000 0.995 312 F HN -0.134 nan 8.300 nan 0.000 0.480 313 V N 0.044 120.003 119.914 0.075 0.000 2.307 313 V HA -0.275 3.845 4.120 0.000 0.000 0.245 313 V C 1.834 177.836 176.094 -0.153 0.000 1.045 313 V CA 2.041 64.264 62.300 -0.127 0.000 1.024 313 V CB -0.923 30.600 31.823 -0.500 0.000 0.651 313 V HN 0.317 nan 8.190 nan 0.000 0.449 314 N N 0.631 119.288 118.700 -0.072 0.000 2.443 314 N HA -0.193 4.548 4.740 0.000 0.000 0.184 314 N C 1.554 177.014 175.510 -0.083 0.000 1.037 314 N CA 0.881 53.875 53.050 -0.094 0.000 0.896 314 N CB -0.087 38.398 38.487 -0.004 0.000 0.959 314 N HN 0.717 nan 8.380 nan 0.000 0.442 315 Q N -0.485 119.309 119.800 -0.011 0.000 2.282 315 Q HA 0.185 4.525 4.340 0.000 0.000 0.205 315 Q C -0.464 175.550 176.000 0.023 0.000 0.915 315 Q CA 0.135 55.946 55.803 0.014 0.000 0.949 315 Q CB 0.154 28.927 28.738 0.058 0.000 1.035 315 Q HN 0.222 nan 8.270 nan 0.000 0.484 316 C N 0.193 119.500 119.300 0.011 0.000 2.561 316 C HA 0.272 4.732 4.460 0.000 0.000 0.319 316 C C 1.265 176.348 174.990 0.154 0.000 1.198 316 C CA -0.800 58.270 59.018 0.087 0.000 1.665 316 C CB 1.377 29.177 27.740 0.100 0.000 2.258 316 C HN 0.568 nan 8.230 nan 0.000 0.493 317 H N 1.205 120.348 119.070 0.120 0.000 2.363 317 H HA -0.014 4.542 4.556 0.000 0.000 0.301 317 H C -0.055 175.507 175.328 0.389 0.000 1.074 317 H CA 1.937 58.085 56.048 0.167 0.000 1.354 317 H CB 0.393 30.215 29.762 0.101 0.000 1.397 317 H HN 0.900 nan 8.280 nan 0.000 0.516 318 D N -1.678 118.753 120.400 0.052 0.000 2.523 318 D HA 0.220 4.860 4.640 0.000 0.000 0.236 318 D C -2.218 174.019 176.300 -0.105 0.000 1.094 318 D CA -2.221 51.729 54.000 -0.084 0.000 0.942 318 D CB 1.641 42.203 40.800 -0.396 0.000 1.447 318 D HN -0.127 nan 8.370 nan 0.000 0.479 319 P HA -0.158 nan 4.420 nan 0.000 0.216 319 P C 0.983 178.103 177.300 -0.301 0.000 1.150 319 P CA 1.072 63.796 63.100 -0.627 0.000 0.837 319 P CB 0.061 31.239 31.700 -0.869 0.000 0.786 320 N N 0.047 118.614 118.700 -0.221 0.000 2.084 320 N HA -0.215 4.525 4.740 0.000 0.000 0.190 320 N C 1.874 177.425 175.510 0.068 0.000 1.030 320 N CA 1.141 54.148 53.050 -0.071 0.000 0.849 320 N CB -0.192 38.268 38.487 -0.044 0.000 1.012 320 N HN 0.124 nan 8.380 nan 0.000 0.423 321 E N 0.410 120.627 120.200 0.029 0.000 2.051 321 E HA -0.184 4.166 4.350 0.000 0.000 0.192 321 E C 1.912 178.541 176.600 0.047 0.000 0.991 321 E CA 1.176 57.611 56.400 0.058 0.000 0.799 321 E CB -0.190 29.545 29.700 0.060 0.000 0.748 321 E HN 0.466 nan 8.360 nan 0.000 0.449 322 A N 1.222 124.054 122.820 0.019 0.000 1.908 322 A HA -0.143 4.177 4.320 0.000 0.000 0.218 322 A C 2.388 179.926 177.584 -0.078 0.000 1.181 322 A CA 2.042 54.072 52.037 -0.011 0.000 0.627 322 A CB -0.766 18.242 19.000 0.014 0.000 0.818 322 A HN 0.441 nan 8.150 nan 0.000 0.445 323 A N -1.039 121.700 122.820 -0.134 0.000 1.898 323 A HA -0.087 4.233 4.320 0.000 0.000 0.216 323 A C 1.929 179.363 177.584 -0.250 0.000 1.181 323 A CA 1.736 53.633 52.037 -0.234 0.000 0.620 323 A CB -0.804 17.995 19.000 -0.335 0.000 0.819 323 A HN 0.676 nan 8.150 nan 0.000 0.442 324 H N -0.411 118.581 119.070 -0.130 0.000 2.357 324 H HA 0.111 4.667 4.556 0.000 0.000 0.301 324 H C 2.450 177.698 175.328 -0.133 0.000 1.082 324 H CA 1.457 57.435 56.048 -0.117 0.000 1.342 324 H CB -0.097 29.610 29.762 -0.092 0.000 1.389 324 H HN 0.513 nan 8.280 nan 0.000 0.511 325 A N 0.417 123.228 122.820 -0.014 0.000 1.908 325 A HA -0.165 4.155 4.320 0.000 0.000 0.218 325 A C 2.550 179.997 177.584 -0.228 0.000 1.181 325 A CA 1.766 53.733 52.037 -0.117 0.000 0.627 325 A CB -0.915 18.037 19.000 -0.080 0.000 0.818 325 A HN 0.244 nan 8.150 nan 0.000 0.445 326 V N 0.619 120.448 119.914 -0.142 0.000 2.295 326 V HA -0.269 3.851 4.120 0.000 0.000 0.246 326 V C 3.059 179.052 176.094 -0.168 0.000 1.049 326 V CA 2.605 64.840 62.300 -0.109 0.000 1.024 326 V CB -1.457 30.358 31.823 -0.013 0.000 0.648 326 V HN 0.862 nan 8.190 nan 0.000 0.447 327 T N -1.532 112.930 114.554 -0.152 0.000 2.777 327 T HA -0.221 4.129 4.350 0.000 0.000 0.266 327 T C 1.776 176.388 174.700 -0.147 0.000 1.040 327 T CA 1.580 63.599 62.100 -0.135 0.000 1.141 327 T CB -0.345 68.444 68.868 -0.131 0.000 0.868 327 T HN 0.401 nan 8.240 nan 0.000 0.444 328 E N 1.237 121.345 120.200 -0.153 0.000 2.077 328 E HA -0.152 4.198 4.350 0.000 0.000 0.193 328 E C 2.471 178.911 176.600 -0.267 0.000 0.989 328 E CA 1.249 57.554 56.400 -0.159 0.000 0.800 328 E CB -0.516 29.113 29.700 -0.118 0.000 0.746 328 E HN 0.411 nan 8.360 nan 0.000 0.452 329 Q N 0.110 119.643 119.800 -0.445 0.000 2.061 329 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 329 Q C 2.198 177.781 176.000 -0.695 0.000 0.984 329 Q CA 1.750 57.108 55.803 -0.743 0.000 0.846 329 Q CB -0.921 27.021 28.738 -1.326 0.000 0.902 329 Q HN 0.402 nan 8.270 nan 0.000 0.421 330 A N 0.747 123.329 122.820 -0.397 0.000 1.892 330 A HA -0.208 4.112 4.320 0.000 0.000 0.218 330 A C 2.225 179.753 177.584 -0.094 0.000 1.188 330 A CA 1.639 53.565 52.037 -0.185 0.000 0.631 330 A CB -0.815 18.144 19.000 -0.068 0.000 0.822 330 A HN 0.358 nan 8.150 nan 0.000 0.447 331 I N -0.796 119.714 120.570 -0.101 0.000 2.252 331 I HA -0.245 3.925 4.170 0.000 0.000 0.245 331 I C 2.513 178.623 176.117 -0.011 0.000 1.102 331 I CA 1.124 62.404 61.300 -0.035 0.000 1.385 331 I CB -0.292 37.684 38.000 -0.040 0.000 1.064 331 I HN 0.276 nan 8.210 nan 0.000 0.414 332 Q N -0.127 119.632 119.800 -0.068 0.000 2.291 332 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 332 Q C 1.463 177.588 176.000 0.209 0.000 0.976 332 Q CA 1.292 57.102 55.803 0.011 0.000 0.875 332 Q CB -0.206 28.498 28.738 -0.056 0.000 0.927 332 Q HN 0.559 nan 8.270 nan 0.000 0.450 333 Y N -0.821 119.489 120.300 0.016 0.000 2.461 333 Y HA 0.293 4.843 4.550 0.000 0.000 0.277 333 Y C 1.539 177.465 175.900 0.045 0.000 1.182 333 Y CA 0.126 58.251 58.100 0.041 0.000 1.276 333 Y CB 0.043 38.545 38.460 0.070 0.000 1.087 333 Y HN 0.200 nan 8.280 nan 0.000 0.519 334 G N -0.107 108.801 108.800 0.181 0.000 2.141 334 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 334 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 334 G C 0.490 175.457 174.900 0.110 0.000 0.984 334 G CA 0.326 45.497 45.100 0.118 0.000 0.660 334 G HN 0.343 nan 8.290 nan 0.000 0.525 335 T N 0.366 114.993 114.554 0.122 0.000 2.946 335 T HA 0.316 4.666 4.350 0.000 0.000 0.312 335 T C 1.494 176.249 174.700 0.093 0.000 1.066 335 T CA 1.090 63.263 62.100 0.121 0.000 1.138 335 T CB 0.401 69.338 68.868 0.115 0.000 1.014 335 T HN 0.335 nan 8.240 nan 0.000 0.544 336 E N 2.343 122.607 120.200 0.106 0.000 2.364 336 E HA 0.077 4.427 4.350 0.000 0.000 0.196 336 E C 0.254 176.907 176.600 0.088 0.000 0.990 336 E CA -0.015 56.437 56.400 0.087 0.000 0.886 336 E CB 0.371 30.123 29.700 0.086 0.000 0.866 336 E HN 0.630 nan 8.360 nan 0.000 0.493 337 D N 0.996 121.462 120.400 0.109 0.000 2.466 337 D HA 0.112 4.752 4.640 0.000 0.000 0.262 337 D C -0.435 175.897 176.300 0.053 0.000 1.177 337 D CA -0.473 53.582 54.000 0.092 0.000 1.035 337 D CB 0.685 41.556 40.800 0.119 0.000 1.105 337 D HN -0.181 nan 8.370 nan 0.000 0.551 338 N N -0.448 118.277 118.700 0.042 0.000 2.492 338 N HA 0.280 5.020 4.740 0.000 0.000 0.260 338 N C -1.030 174.481 175.510 0.002 0.000 1.215 338 N CA 0.064 53.129 53.050 0.025 0.000 0.923 338 N CB 0.637 39.143 38.487 0.032 0.000 1.092 338 N HN 0.102 nan 8.380 nan 0.000 0.448 339 S N 0.862 116.557 115.700 -0.009 0.000 2.605 339 S HA 0.445 4.915 4.470 0.000 0.000 0.308 339 S C -0.773 173.796 174.600 -0.051 0.000 1.113 339 S CA -0.750 57.427 58.200 -0.037 0.000 1.049 339 S CB 1.547 64.721 63.200 -0.044 0.000 1.001 339 S HN 0.430 nan 8.310 nan 0.000 0.480 340 T N 2.511 117.027 114.554 -0.064 0.000 2.881 340 T HA 0.782 5.132 4.350 0.000 0.000 0.290 340 T C -0.816 173.798 174.700 -0.143 0.000 1.000 340 T CA -0.524 61.519 62.100 -0.094 0.000 0.978 340 T CB 1.684 70.552 68.868 0.001 0.000 0.997 340 T HN 0.730 nan 8.240 nan 0.000 0.443 341 A N 2.404 125.081 122.820 -0.239 0.000 2.449 341 A HA 0.849 5.169 4.320 0.000 0.000 0.302 341 A C -1.161 176.225 177.584 -0.330 0.000 1.048 341 A CA -0.661 51.236 52.037 -0.234 0.000 0.708 341 A CB 1.471 20.351 19.000 -0.199 0.000 1.274 341 A HN 0.657 nan 8.150 nan 0.000 0.410 342 V N 2.213 121.974 119.914 -0.256 0.000 2.487 342 V HA 0.528 4.648 4.120 0.000 0.000 0.298 342 V C -0.656 175.272 176.094 -0.277 0.000 1.028 342 V CA -0.525 61.614 62.300 -0.270 0.000 0.860 342 V CB 1.655 33.397 31.823 -0.134 0.000 0.991 342 V HN 0.684 nan 8.190 nan 0.000 0.427 343 V N 5.551 125.255 119.914 -0.349 0.000 2.407 343 V HA 0.465 4.585 4.120 0.000 0.000 0.291 343 V C -0.323 175.465 176.094 -0.509 0.000 1.018 343 V CA -0.589 61.480 62.300 -0.386 0.000 0.842 343 V CB 1.932 33.516 31.823 -0.398 0.000 0.996 343 V HN 0.605 nan 8.190 nan 0.000 0.426 344 V N 7.893 127.467 119.914 -0.567 0.000 2.334 344 V HA 0.403 4.523 4.120 0.000 0.000 0.281 344 V C -2.152 173.455 176.094 -0.810 0.000 1.016 344 V CA -1.801 60.052 62.300 -0.746 0.000 0.832 344 V CB 1.816 33.015 31.823 -1.041 0.000 0.999 344 V HN 0.698 nan 8.190 nan 0.000 0.439 345 P HA 0.412 nan 4.420 nan 0.000 0.279 345 P C -1.104 176.055 177.300 -0.234 0.000 1.239 345 P CA -0.077 62.761 63.100 -0.436 0.000 0.789 345 P CB 1.135 32.456 31.700 -0.633 0.000 0.933 346 F N 0.087 120.172 119.950 0.225 0.000 2.671 346 F HA 0.478 5.005 4.527 0.000 0.000 0.373 346 F C 2.135 178.114 175.800 0.297 0.000 1.122 346 F CA -0.664 57.491 58.000 0.259 0.000 1.082 346 F CB -0.601 38.550 39.000 0.251 0.000 1.399 346 F HN 0.354 nan 8.300 nan 0.000 0.509 347 G N 0.068 109.253 108.800 0.642 0.000 2.505 347 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 347 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 347 G C 1.243 176.327 174.900 0.306 0.000 1.145 347 G CA 1.062 46.380 45.100 0.364 0.000 0.761 347 G HN 0.671 nan 8.290 nan 0.000 0.571 348 A N -0.397 122.612 122.820 0.315 0.000 2.278 348 A HA 0.302 4.622 4.320 0.000 0.000 0.212 348 A C 1.078 178.784 177.584 0.203 0.000 1.213 348 A CA -0.547 51.612 52.037 0.203 0.000 0.840 348 A CB -0.429 18.645 19.000 0.124 0.000 0.866 348 A HN 0.512 nan 8.150 nan 0.000 0.489 349 W N 0.000 121.383 121.300 0.138 0.000 2.388 349 W HA 0.000 4.660 4.660 0.000 0.000 0.303 349 W CA 0.000 57.417 57.345 0.120 0.000 1.226 349 W CB 0.000 29.504 29.460 0.073 0.000 1.126 349 W HN 0.000 nan 8.180 nan 0.000 0.535