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 2g5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIRYESVEN LLTLIKDKKI KPSDVVKDIY DAIEETDPTI KSFLALDKEN DATA SEQUENCE AIKKAQELDE LQAKDQMDGK LFGIPMGIKD NIITNGLETT CASKMLEGFV DATA SEQUENCE PIYESTVMEK LHKENAVLIG KLNMDEFAMG GSTETSYFKK TVNPFDHKAV DATA SEQUENCE PGGSSGGSAA AVAAGLVPLS LGSDTGGSIR QPAAYCGVVG MKPTYGRVSR DATA SEQUENCE FGLVAFASSL DQIGPLTRNV KDNAIVLEAI SGADVNDSTS APVDDVDFTS DATA SEQUENCE EIGKDIKGLK VALPKEYLGE GVADDVKEAV QNAVETLKSL GAVVEEVSLP DATA SEQUENCE NTKFGIPSYY VIASSEASSN LSRFDGIRYG YHSKEAHSLE ELYKMSRSEG DATA SEQUENCE FGKEVKRRIF LGTFALSSGY YDAYYKKSQK VRTLIKNDFD KVFENYDVVV DATA SEQUENCE GPTAPTTAFN LGEEIDDPLT MYANDLLTTP VNLAGLPGIS VPCGQSNGRP DATA SEQUENCE IGLQFIGKPF DEKTLYRVAY QYETQYNLHD VYEKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 S N 3.020 118.722 115.700 0.004 0.000 2.433 2 S HA -0.199 4.225 4.470 -0.077 0.000 0.276 2 S C 1.767 176.392 174.600 0.042 0.000 1.122 2 S CA 3.337 61.556 58.200 0.033 0.000 1.277 2 S CB -0.887 62.327 63.200 0.023 0.000 1.198 2 S HN 0.755 nan 8.310 nan 0.000 0.440 3 I N 1.561 122.139 120.570 0.013 0.000 3.684 3 I HA 0.207 4.331 4.170 -0.077 0.000 0.304 3 I C 1.577 177.686 176.117 -0.013 0.000 1.278 3 I CA 0.300 61.613 61.300 0.021 0.000 1.272 3 I CB -0.650 37.358 38.000 0.012 0.000 1.029 3 I HN 0.191 nan 8.210 nan 0.000 0.458 4 R N 0.101 120.550 120.500 -0.085 0.000 2.388 4 R HA -0.191 4.103 4.340 -0.077 0.000 0.233 4 R C 0.641 176.728 176.300 -0.356 0.000 1.156 4 R CA 1.831 57.784 56.100 -0.246 0.000 1.036 4 R CB -0.923 29.156 30.300 -0.368 0.000 0.847 4 R HN 0.486 nan 8.270 nan 0.000 0.483 5 Y N -0.024 120.284 120.300 0.013 0.000 2.471 5 Y HA 0.333 4.837 4.550 -0.077 0.000 0.249 5 Y C 0.248 176.170 175.900 0.037 0.000 1.116 5 Y CA -0.759 57.362 58.100 0.034 0.000 1.240 5 Y CB 0.487 38.978 38.460 0.051 0.000 1.251 5 Y HN -0.003 nan 8.280 nan 0.000 0.527 6 E N 1.287 121.575 120.200 0.147 0.000 2.418 6 E HA 0.075 4.379 4.350 -0.077 0.000 0.261 6 E C 0.399 177.045 176.600 0.077 0.000 1.070 6 E CA 0.179 56.636 56.400 0.096 0.000 0.931 6 E CB 0.816 30.551 29.700 0.059 0.000 0.954 6 E HN 0.213 nan 8.360 nan 0.000 0.439 7 S N -0.134 115.603 115.700 0.061 0.000 2.610 7 S HA 0.166 4.590 4.470 -0.077 0.000 0.273 7 S C 1.486 176.109 174.600 0.038 0.000 1.274 7 S CA -0.847 57.385 58.200 0.053 0.000 1.023 7 S CB 1.282 64.505 63.200 0.037 0.000 0.962 7 S HN 0.274 nan 8.310 nan 0.000 0.523 8 V N 1.701 121.636 119.914 0.036 0.000 2.250 8 V HA -0.296 3.778 4.120 -0.077 0.000 0.253 8 V C 2.710 178.822 176.094 0.030 0.000 1.065 8 V CA 2.613 64.931 62.300 0.030 0.000 1.039 8 V CB -1.414 30.425 31.823 0.027 0.000 0.647 8 V HN 1.067 nan 8.190 nan 0.000 0.446 9 E N 0.182 120.400 120.200 0.029 0.000 2.058 9 E HA -0.260 4.044 4.350 -0.077 0.000 0.194 9 E C 2.080 178.693 176.600 0.022 0.000 0.997 9 E CA 1.751 58.166 56.400 0.024 0.000 0.801 9 E CB -0.103 29.611 29.700 0.024 0.000 0.746 9 E HN 0.645 nan 8.360 nan 0.000 0.450 10 N N 0.250 118.963 118.700 0.022 0.000 2.250 10 N HA -0.116 4.578 4.740 -0.077 0.000 0.181 10 N C 1.676 177.201 175.510 0.025 0.000 1.017 10 N CA 0.488 53.550 53.050 0.020 0.000 0.866 10 N CB -0.278 38.219 38.487 0.018 0.000 0.985 10 N HN 0.181 nan 8.380 nan 0.000 0.429 11 L N 0.628 121.869 121.223 0.030 0.000 2.456 11 L HA 0.057 4.351 4.340 -0.077 0.000 0.224 11 L C 1.614 178.509 176.870 0.042 0.000 1.148 11 L CA 0.878 55.737 54.840 0.033 0.000 0.825 11 L CB -0.447 41.630 42.059 0.030 0.000 0.937 11 L HN 0.032 nan 8.230 nan 0.000 0.450 12 L N -0.943 120.304 121.223 0.039 0.000 2.056 12 L HA -0.052 4.242 4.340 -0.077 0.000 0.202 12 L C 2.641 179.527 176.870 0.026 0.000 1.086 12 L CA 2.186 57.054 54.840 0.046 0.000 0.758 12 L CB -1.134 40.949 42.059 0.040 0.000 0.912 12 L HN 0.490 nan 8.230 nan 0.000 0.446 13 T N -1.638 112.923 114.554 0.012 0.000 2.653 13 T HA -0.305 3.999 4.350 -0.077 0.000 0.268 13 T C 1.911 176.611 174.700 0.000 0.000 1.035 13 T CA 1.827 63.926 62.100 -0.001 0.000 1.154 13 T CB -1.121 67.746 68.868 -0.000 0.000 0.862 13 T HN 0.194 nan 8.240 nan 0.000 0.441 14 L N 0.298 121.528 121.223 0.011 0.000 2.349 14 L HA 0.164 4.458 4.340 -0.077 0.000 0.220 14 L C 2.084 178.965 176.870 0.017 0.000 1.130 14 L CA 1.237 56.085 54.840 0.014 0.000 0.791 14 L CB -0.443 41.629 42.059 0.021 0.000 0.918 14 L HN 0.449 nan 8.230 nan 0.000 0.444 15 I N -2.157 118.425 120.570 0.021 0.000 3.039 15 I HA -0.107 4.017 4.170 -0.077 0.000 0.270 15 I C 2.198 178.298 176.117 -0.027 0.000 1.150 15 I CA 0.160 61.478 61.300 0.030 0.000 1.448 15 I CB -0.028 38.029 38.000 0.095 0.000 1.197 15 I HN 0.033 nan 8.210 nan 0.000 0.450 16 K N 0.983 121.351 120.400 -0.053 0.000 2.152 16 K HA -0.186 4.088 4.320 -0.077 0.000 0.206 16 K C 1.145 177.702 176.600 -0.071 0.000 1.048 16 K CA 1.442 57.668 56.287 -0.101 0.000 0.933 16 K CB 0.077 32.529 32.500 -0.080 0.000 0.721 16 K HN 0.197 nan 8.250 nan 0.000 0.447 17 D N 0.307 120.683 120.400 -0.039 0.000 2.349 17 D HA -0.012 4.582 4.640 -0.077 0.000 0.224 17 D C -0.362 175.926 176.300 -0.021 0.000 1.029 17 D CA 0.420 54.403 54.000 -0.027 0.000 0.879 17 D CB 0.341 41.131 40.800 -0.016 0.000 0.906 17 D HN 0.125 nan 8.370 nan 0.000 0.528 18 K N -0.158 120.230 120.400 -0.019 0.000 3.125 18 K HA -0.219 4.055 4.320 -0.077 0.000 0.268 18 K C 0.763 177.365 176.600 0.003 0.000 1.078 18 K CA 0.440 56.722 56.287 -0.007 0.000 0.775 18 K CB -1.198 31.294 32.500 -0.014 0.000 1.253 18 K HN 0.220 nan 8.250 nan 0.000 0.486 19 K N -0.139 120.266 120.400 0.007 0.000 2.276 19 K HA 0.128 4.402 4.320 -0.077 0.000 0.198 19 K C 0.726 177.336 176.600 0.016 0.000 1.052 19 K CA 0.363 56.656 56.287 0.010 0.000 0.984 19 K CB 0.282 32.788 32.500 0.009 0.000 0.836 19 K HN 0.187 nan 8.250 nan 0.000 0.490 20 I N 1.180 121.763 120.570 0.022 0.000 2.646 20 I HA 0.180 4.304 4.170 -0.077 0.000 0.299 20 I C -1.447 174.694 176.117 0.041 0.000 1.036 20 I CA -0.914 60.404 61.300 0.029 0.000 1.074 20 I CB 1.654 39.673 38.000 0.030 0.000 1.258 20 I HN -0.185 nan 8.210 nan 0.000 0.430 21 K N 7.512 127.937 120.400 0.042 0.000 2.130 21 K HA 0.427 4.701 4.320 -0.077 0.000 0.268 21 K C -2.052 174.585 176.600 0.063 0.000 0.983 21 K CA -1.429 54.891 56.287 0.055 0.000 0.893 21 K CB 1.139 33.664 32.500 0.043 0.000 1.066 21 K HN 0.314 nan 8.250 nan 0.000 0.450 22 P HA -0.285 nan 4.420 nan 0.000 0.216 22 P C 1.079 178.401 177.300 0.035 0.000 1.157 22 P CA 1.592 64.736 63.100 0.073 0.000 0.880 22 P CB 0.196 31.950 31.700 0.090 0.000 0.791 23 S N -1.861 113.860 115.700 0.035 0.000 2.447 23 S HA -0.129 4.295 4.470 -0.077 0.000 0.233 23 S C 1.658 176.276 174.600 0.031 0.000 1.006 23 S CA 1.165 59.383 58.200 0.029 0.000 0.957 23 S CB -1.026 62.189 63.200 0.025 0.000 0.773 23 S HN 0.099 nan 8.310 nan 0.000 0.507 24 D N 1.688 122.105 120.400 0.028 0.000 2.137 24 D HA 0.011 4.605 4.640 -0.077 0.000 0.202 24 D C 2.200 178.508 176.300 0.014 0.000 0.970 24 D CA 1.043 55.056 54.000 0.022 0.000 0.837 24 D CB -0.313 40.501 40.800 0.022 0.000 0.981 24 D HN 0.345 nan 8.370 nan 0.000 0.475 25 V N 1.294 121.216 119.914 0.013 0.000 2.287 25 V HA -0.222 3.852 4.120 -0.077 0.000 0.248 25 V C 2.749 178.826 176.094 -0.030 0.000 1.053 25 V CA 1.172 63.469 62.300 -0.005 0.000 1.027 25 V CB -0.757 31.068 31.823 0.003 0.000 0.646 25 V HN 0.038 nan 8.190 nan 0.000 0.447 26 V N -0.458 119.449 119.914 -0.011 0.000 2.407 26 V HA -0.205 3.869 4.120 -0.077 0.000 0.248 26 V C 2.596 178.718 176.094 0.046 0.000 1.055 26 V CA 1.792 64.088 62.300 -0.007 0.000 1.049 26 V CB -0.750 31.114 31.823 0.068 0.000 0.662 26 V HN 0.408 nan 8.190 nan 0.000 0.455 27 K N 0.381 120.814 120.400 0.056 0.000 2.097 27 K HA -0.192 4.082 4.320 -0.077 0.000 0.206 27 K C 1.772 178.390 176.600 0.030 0.000 1.049 27 K CA 1.721 58.048 56.287 0.067 0.000 0.933 27 K CB -0.616 31.906 32.500 0.036 0.000 0.717 27 K HN 0.495 nan 8.250 nan 0.000 0.442 28 D N 0.413 120.806 120.400 -0.012 0.000 2.077 28 D HA -0.125 4.469 4.640 -0.077 0.000 0.193 28 D C 1.974 178.218 176.300 -0.094 0.000 0.989 28 D CA 0.996 54.971 54.000 -0.043 0.000 0.831 28 D CB -0.106 40.667 40.800 -0.046 0.000 0.979 28 D HN -0.005 nan 8.370 nan 0.000 0.449 29 I N 0.519 120.993 120.570 -0.161 0.000 2.094 29 I HA -0.345 3.779 4.170 -0.077 0.000 0.236 29 I C 2.292 178.214 176.117 -0.326 0.000 1.016 29 I CA 1.591 62.716 61.300 -0.293 0.000 1.294 29 I CB -1.560 36.166 38.000 -0.457 0.000 1.006 29 I HN 0.176 nan 8.210 nan 0.000 0.397 30 Y N 0.940 121.162 120.300 -0.130 0.000 2.193 30 Y HA -0.268 4.236 4.550 -0.077 0.000 0.285 30 Y C 2.476 178.298 175.900 -0.130 0.000 1.166 30 Y CA 1.697 59.703 58.100 -0.156 0.000 1.181 30 Y CB -0.959 37.422 38.460 -0.131 0.000 0.976 30 Y HN 0.309 nan 8.280 nan 0.000 0.520 31 D N -0.567 119.847 120.400 0.022 0.000 2.092 31 D HA -0.192 4.402 4.640 -0.077 0.000 0.193 31 D C 2.292 178.565 176.300 -0.046 0.000 0.994 31 D CA 1.554 55.549 54.000 -0.008 0.000 0.828 31 D CB -0.446 40.346 40.800 -0.013 0.000 0.963 31 D HN 0.279 nan 8.370 nan 0.000 0.450 32 A N 0.515 123.282 122.820 -0.088 0.000 1.851 32 A HA -0.204 4.070 4.320 -0.077 0.000 0.216 32 A C 2.346 179.869 177.584 -0.103 0.000 1.195 32 A CA 1.518 53.489 52.037 -0.111 0.000 0.622 32 A CB -1.018 17.880 19.000 -0.169 0.000 0.831 32 A HN 0.254 nan 8.150 nan 0.000 0.444 33 I N -0.326 120.155 120.570 -0.148 0.000 2.087 33 I HA -0.358 3.766 4.170 -0.077 0.000 0.240 33 I C 2.530 178.587 176.117 -0.100 0.000 1.054 33 I CA 2.174 63.372 61.300 -0.171 0.000 1.311 33 I CB -0.809 36.981 38.000 -0.350 0.000 1.024 33 I HN 0.460 nan 8.210 nan 0.000 0.402 34 E N 0.243 120.402 120.200 -0.068 0.000 2.171 34 E HA -0.299 4.005 4.350 -0.077 0.000 0.197 34 E C 2.048 178.624 176.600 -0.039 0.000 0.997 34 E CA 1.589 57.962 56.400 -0.046 0.000 0.810 34 E CB -0.205 29.478 29.700 -0.027 0.000 0.738 34 E HN 0.581 nan 8.360 nan 0.000 0.467 35 E N -0.319 119.858 120.200 -0.037 0.000 2.385 35 E HA -0.040 4.264 4.350 -0.077 0.000 0.194 35 E C 1.131 177.715 176.600 -0.026 0.000 1.013 35 E CA 0.906 57.290 56.400 -0.027 0.000 0.866 35 E CB 0.432 30.120 29.700 -0.020 0.000 0.832 35 E HN 0.053 nan 8.360 nan 0.000 0.500 36 T N -0.366 114.167 114.554 -0.034 0.000 2.989 36 T HA -0.018 4.286 4.350 -0.077 0.000 0.250 36 T C 0.872 175.554 174.700 -0.029 0.000 0.981 36 T CA 0.302 62.385 62.100 -0.029 0.000 0.980 36 T CB 0.057 68.911 68.868 -0.023 0.000 1.133 36 T HN 0.045 nan 8.240 nan 0.000 0.489 37 D N 1.680 122.070 120.400 -0.016 0.000 2.350 37 D HA 0.005 4.599 4.640 -0.077 0.000 0.216 37 D C -1.215 175.084 176.300 -0.001 0.000 0.968 37 D CA 0.239 54.251 54.000 0.020 0.000 0.894 37 D CB -0.275 40.556 40.800 0.053 0.000 0.909 37 D HN 0.323 nan 8.370 nan 0.000 0.520 38 P HA 0.036 nan 4.420 nan 0.000 0.227 38 P C 1.043 178.314 177.300 -0.048 0.000 1.161 38 P CA 1.004 64.086 63.100 -0.029 0.000 0.788 38 P CB 0.358 32.039 31.700 -0.031 0.000 0.822 39 T N -0.682 113.824 114.554 -0.080 0.000 2.901 39 T HA 0.032 4.336 4.350 -0.077 0.000 0.252 39 T C 1.649 176.237 174.700 -0.186 0.000 1.035 39 T CA 0.736 62.743 62.100 -0.154 0.000 1.142 39 T CB -0.404 68.327 68.868 -0.228 0.000 0.869 39 T HN -0.075 nan 8.240 nan 0.000 0.442 40 I N 0.916 121.405 120.570 -0.137 0.000 2.333 40 I HA 0.076 4.200 4.170 -0.077 0.000 0.246 40 I C 1.014 177.117 176.117 -0.023 0.000 1.106 40 I CA 1.055 62.305 61.300 -0.084 0.000 1.411 40 I CB -0.858 37.124 38.000 -0.030 0.000 1.082 40 I HN 0.329 nan 8.210 nan 0.000 0.420 41 K N 0.556 120.960 120.400 0.007 0.000 3.117 41 K HA -0.155 4.119 4.320 -0.077 0.000 0.269 41 K C 1.275 177.903 176.600 0.047 0.000 1.098 41 K CA 0.512 56.819 56.287 0.034 0.000 0.785 41 K CB -1.401 31.108 32.500 0.016 0.000 1.242 41 K HN 0.505 nan 8.250 nan 0.000 0.491 42 S N -0.740 114.998 115.700 0.063 0.000 2.414 42 S HA 0.019 4.443 4.470 -0.077 0.000 0.227 42 S C 0.750 175.305 174.600 -0.075 0.000 1.022 42 S CA 0.217 58.407 58.200 -0.017 0.000 0.958 42 S CB -0.021 63.143 63.200 -0.060 0.000 0.797 42 S HN 0.258 nan 8.310 nan 0.000 0.493 43 F N 0.630 120.564 119.950 -0.026 0.000 2.380 43 F HA 0.585 5.067 4.527 -0.076 0.000 0.319 43 F C 1.078 176.858 175.800 -0.032 0.000 1.113 43 F CA -0.774 57.210 58.000 -0.026 0.000 1.056 43 F CB 0.824 39.808 39.000 -0.027 0.000 1.289 43 F HN -0.031 nan 8.300 nan 0.000 0.515 44 L N 0.077 121.414 121.223 0.190 0.000 3.701 44 L HA 0.496 4.790 4.340 -0.077 0.000 0.182 44 L C 0.033 176.896 176.870 -0.011 0.000 1.227 44 L CA -0.319 54.538 54.840 0.029 0.000 0.926 44 L CB -0.300 41.753 42.059 -0.010 0.000 1.561 44 L HN 0.541 nan 8.230 nan 0.000 0.672 45 A N 0.970 123.788 122.820 -0.002 0.000 2.289 45 A HA 0.577 4.851 4.320 -0.077 0.000 0.298 45 A C -0.931 176.686 177.584 0.055 0.000 1.208 45 A CA -0.206 51.820 52.037 -0.019 0.000 0.845 45 A CB 0.318 19.298 19.000 -0.033 0.000 1.125 45 A HN 0.170 nan 8.150 nan 0.000 0.517 46 L N 1.604 122.837 121.223 0.018 0.000 2.360 46 L HA 0.483 4.777 4.340 -0.077 0.000 0.271 46 L C 0.197 177.075 176.870 0.013 0.000 1.057 46 L CA 0.223 55.084 54.840 0.034 0.000 0.803 46 L CB 1.567 43.610 42.059 -0.028 0.000 1.207 46 L HN 0.763 nan 8.230 nan 0.000 0.445 47 D N 0.132 120.566 120.400 0.057 0.000 2.938 47 D HA 0.136 4.730 4.640 -0.077 0.000 0.369 47 D C 1.023 177.326 176.300 0.004 0.000 1.301 47 D CA -0.033 53.983 54.000 0.026 0.000 0.805 47 D CB 0.316 41.155 40.800 0.066 0.000 1.161 47 D HN 0.468 nan 8.370 nan 0.000 0.474 48 K N 0.203 120.483 120.400 -0.200 0.000 2.002 48 K HA -0.140 4.134 4.320 -0.077 0.000 0.209 48 K C 1.425 177.855 176.600 -0.283 0.000 1.048 48 K CA 1.190 57.136 56.287 -0.570 0.000 0.930 48 K CB 0.239 32.158 32.500 -0.969 0.000 0.714 48 K HN 0.234 nan 8.250 nan 0.000 0.438 49 E N 0.362 120.445 120.200 -0.196 0.000 2.070 49 E HA -0.199 4.105 4.350 -0.077 0.000 0.197 49 E C 1.825 178.387 176.600 -0.064 0.000 1.004 49 E CA 1.193 57.521 56.400 -0.120 0.000 0.805 49 E CB -0.160 29.482 29.700 -0.096 0.000 0.744 49 E HN 0.421 nan 8.360 nan 0.000 0.451 50 N N 0.209 118.885 118.700 -0.040 0.000 2.459 50 N HA -0.072 4.622 4.740 -0.077 0.000 0.181 50 N C 1.617 177.137 175.510 0.016 0.000 1.046 50 N CA 0.738 53.780 53.050 -0.012 0.000 0.904 50 N CB 0.121 38.606 38.487 -0.004 0.000 0.964 50 N HN 0.093 nan 8.380 nan 0.000 0.444 51 A N 1.280 124.125 122.820 0.042 0.000 1.855 51 A HA -0.020 4.254 4.320 -0.077 0.000 0.213 51 A C 2.216 179.840 177.584 0.067 0.000 1.195 51 A CA 0.632 52.727 52.037 0.097 0.000 0.610 51 A CB -0.486 18.667 19.000 0.254 0.000 0.837 51 A HN 0.028 nan 8.150 nan 0.000 0.444 52 I N 0.269 120.866 120.570 0.045 0.000 2.069 52 I HA -0.296 3.828 4.170 -0.077 0.000 0.237 52 I C 2.452 178.571 176.117 0.004 0.000 1.053 52 I CA 2.184 63.497 61.300 0.021 0.000 1.311 52 I CB -0.301 37.686 38.000 -0.021 0.000 1.030 52 I HN 0.324 nan 8.210 nan 0.000 0.398 53 K N 1.133 121.527 120.400 -0.010 0.000 2.107 53 K HA -0.285 3.989 4.320 -0.077 0.000 0.211 53 K C 2.038 178.630 176.600 -0.013 0.000 1.049 53 K CA 1.926 58.205 56.287 -0.014 0.000 0.927 53 K CB -0.354 32.135 32.500 -0.020 0.000 0.714 53 K HN 0.064 nan 8.250 nan 0.000 0.452 54 K N -0.110 120.284 120.400 -0.009 0.000 2.097 54 K HA 0.112 4.386 4.320 -0.077 0.000 0.205 54 K C 1.781 178.354 176.600 -0.045 0.000 1.050 54 K CA 1.342 57.615 56.287 -0.023 0.000 0.938 54 K CB -0.624 31.871 32.500 -0.008 0.000 0.718 54 K HN 0.224 nan 8.250 nan 0.000 0.442 55 A N 0.471 123.276 122.820 -0.025 0.000 1.858 55 A HA -0.227 4.047 4.320 -0.077 0.000 0.216 55 A C 2.185 179.760 177.584 -0.015 0.000 1.190 55 A CA 1.825 53.845 52.037 -0.029 0.000 0.617 55 A CB -0.844 18.159 19.000 0.004 0.000 0.827 55 A HN 0.500 nan 8.150 nan 0.000 0.443 56 Q N -0.407 119.391 119.800 -0.003 0.000 2.082 56 Q HA -0.293 4.001 4.340 -0.077 0.000 0.211 56 Q C 2.017 178.021 176.000 0.007 0.000 1.002 56 Q CA 2.461 58.267 55.803 0.005 0.000 0.868 56 Q CB -0.222 28.516 28.738 0.000 0.000 0.931 56 Q HN 0.789 nan 8.270 nan 0.000 0.414 57 E N -0.490 119.706 120.200 -0.006 0.000 2.058 57 E HA -0.228 4.076 4.350 -0.077 0.000 0.194 57 E C 1.982 178.588 176.600 0.011 0.000 0.997 57 E CA 1.235 57.633 56.400 -0.003 0.000 0.801 57 E CB -0.097 29.590 29.700 -0.021 0.000 0.746 57 E HN 0.248 nan 8.360 nan 0.000 0.450 58 L N 1.583 122.785 121.223 -0.035 0.000 2.079 58 L HA -0.213 4.081 4.340 -0.077 0.000 0.210 58 L C 1.858 178.837 176.870 0.181 0.000 1.081 58 L CA 1.645 56.468 54.840 -0.028 0.000 0.752 58 L CB -0.585 41.302 42.059 -0.287 0.000 0.896 58 L HN 0.078 nan 8.230 nan 0.000 0.433 59 D N -0.386 120.079 120.400 0.108 0.000 2.092 59 D HA -0.209 4.385 4.640 -0.077 0.000 0.193 59 D C 2.037 178.400 176.300 0.106 0.000 0.994 59 D CA 1.359 55.426 54.000 0.112 0.000 0.828 59 D CB -0.017 40.822 40.800 0.064 0.000 0.963 59 D HN 0.465 nan 8.370 nan 0.000 0.450 60 E N 0.476 120.725 120.200 0.081 0.000 2.049 60 E HA -0.171 4.133 4.350 -0.077 0.000 0.198 60 E C 2.458 179.110 176.600 0.087 0.000 1.007 60 E CA 0.633 57.073 56.400 0.066 0.000 0.809 60 E CB -0.254 29.476 29.700 0.050 0.000 0.749 60 E HN 0.246 nan 8.360 nan 0.000 0.450 61 L N 0.834 122.139 121.223 0.136 0.000 2.187 61 L HA -0.249 4.045 4.340 -0.077 0.000 0.213 61 L C 2.741 179.688 176.870 0.130 0.000 1.100 61 L CA 1.128 56.069 54.840 0.169 0.000 0.765 61 L CB -0.291 41.950 42.059 0.305 0.000 0.904 61 L HN 0.221 nan 8.230 nan 0.000 0.437 62 Q N -0.237 119.659 119.800 0.160 0.000 2.123 62 Q HA -0.176 4.118 4.340 -0.077 0.000 0.199 62 Q C 2.261 178.265 176.000 0.007 0.000 0.966 62 Q CA 1.409 57.239 55.803 0.046 0.000 0.845 62 Q CB 0.034 28.836 28.738 0.107 0.000 0.907 62 Q HN 0.516 nan 8.270 nan 0.000 0.439 63 A N 1.224 124.063 122.820 0.032 0.000 1.854 63 A HA -0.106 4.168 4.320 -0.077 0.000 0.214 63 A C 1.755 179.342 177.584 0.006 0.000 1.192 63 A CA 1.268 53.315 52.037 0.015 0.000 0.611 63 A CB -0.287 18.726 19.000 0.023 0.000 0.832 63 A HN 0.280 nan 8.150 nan 0.000 0.442 64 K N -0.195 120.214 120.400 0.015 0.000 2.616 64 K HA -0.043 4.231 4.320 -0.077 0.000 0.192 64 K C -0.474 176.122 176.600 -0.007 0.000 1.031 64 K CA 0.693 56.986 56.287 0.009 0.000 1.004 64 K CB -0.264 32.249 32.500 0.021 0.000 0.810 64 K HN 0.453 nan 8.250 nan 0.000 0.497 65 D N 0.576 120.961 120.400 -0.026 0.000 3.039 65 D HA -0.193 4.401 4.640 -0.077 0.000 0.222 65 D C -0.609 175.654 176.300 -0.062 0.000 1.179 65 D CA 1.132 55.100 54.000 -0.053 0.000 0.880 65 D CB -0.930 39.847 40.800 -0.038 0.000 1.115 65 D HN 0.389 nan 8.370 nan 0.000 0.416 66 Q N -0.440 119.336 119.800 -0.041 0.000 3.035 66 Q HA 0.314 4.608 4.340 -0.077 0.000 0.354 66 Q C 0.087 176.065 176.000 -0.037 0.000 1.247 66 Q CA -0.069 55.722 55.803 -0.019 0.000 1.068 66 Q CB 0.316 29.072 28.738 0.030 0.000 1.424 66 Q HN 0.374 nan 8.270 nan 0.000 0.486 67 M N 1.642 121.111 119.600 -0.219 0.000 3.176 67 M HA 0.204 4.638 4.480 -0.077 0.000 0.284 67 M C -0.804 175.356 176.300 -0.233 0.000 1.392 67 M CA -0.084 54.861 55.300 -0.592 0.000 1.520 67 M CB 0.144 32.138 32.600 -1.010 0.000 1.100 67 M HN 0.093 nan 8.290 nan 0.000 0.555 68 D N 1.768 122.220 120.400 0.086 0.000 2.253 68 D HA 0.682 5.276 4.640 -0.077 0.000 0.249 68 D C 0.448 176.882 176.300 0.224 0.000 1.049 68 D CA 0.192 54.262 54.000 0.117 0.000 0.929 68 D CB 1.994 42.854 40.800 0.101 0.000 1.176 68 D HN 0.707 nan 8.370 nan 0.000 0.437 69 G N 0.792 109.676 108.800 0.139 0.000 2.764 69 G HA2 -0.145 3.769 3.960 -0.077 0.000 0.678 69 G HA3 -0.145 3.769 3.960 -0.077 0.000 0.678 69 G C 0.194 175.164 174.900 0.117 0.000 1.341 69 G CA -0.818 44.367 45.100 0.142 0.000 0.836 69 G HN 0.385 nan 8.290 nan 0.000 0.632 70 K N 0.212 120.660 120.400 0.081 0.000 2.574 70 K HA 0.166 4.440 4.320 -0.077 0.000 0.193 70 K C 1.265 177.907 176.600 0.070 0.000 1.035 70 K CA 0.926 57.250 56.287 0.063 0.000 0.982 70 K CB 0.082 32.611 32.500 0.049 0.000 0.795 70 K HN 0.419 nan 8.250 nan 0.000 0.491 71 L N -0.204 121.075 121.223 0.093 0.000 3.573 71 L HA 0.197 4.491 4.340 -0.077 0.000 0.335 71 L C -0.321 176.623 176.870 0.124 0.000 1.321 71 L CA -0.741 54.150 54.840 0.084 0.000 1.009 71 L CB 0.336 42.417 42.059 0.037 0.000 1.417 71 L HN 0.003 nan 8.230 nan 0.000 0.619 72 F N 2.412 122.367 119.950 0.008 0.000 2.500 72 F HA 0.186 4.667 4.527 -0.076 0.000 0.409 72 F C 1.553 177.358 175.800 0.008 0.000 0.982 72 F CA 1.548 59.554 58.000 0.011 0.000 1.163 72 F CB 0.386 39.393 39.000 0.011 0.000 0.942 72 F HN 0.347 nan 8.300 nan 0.000 0.535 73 G N 5.637 114.263 108.800 -0.290 0.000 2.189 73 G HA2 -0.283 3.631 3.960 -0.077 0.000 0.267 73 G HA3 -0.283 3.631 3.960 -0.077 0.000 0.267 73 G C 0.181 175.069 174.900 -0.021 0.000 0.975 73 G CA 0.177 45.194 45.100 -0.139 0.000 0.644 73 G HN 0.652 nan 8.290 nan 0.000 0.537 74 I N 1.809 122.379 120.570 0.000 0.000 2.416 74 I HA 0.280 4.404 4.170 -0.077 0.000 0.288 74 I C -1.810 174.286 176.117 -0.035 0.000 1.051 74 I CA -3.015 58.284 61.300 -0.001 0.000 1.375 74 I CB 0.438 38.447 38.000 0.016 0.000 1.407 74 I HN -0.123 nan 8.210 nan 0.000 0.516 75 P HA 0.302 nan 4.420 nan 0.000 0.272 75 P C -0.589 176.682 177.300 -0.048 0.000 1.223 75 P CA -0.311 62.751 63.100 -0.063 0.000 0.784 75 P CB 0.631 32.275 31.700 -0.093 0.000 0.923 76 M N -0.003 119.573 119.600 -0.041 0.000 2.470 76 M HA 0.773 5.207 4.480 -0.077 0.000 0.285 76 M C -1.020 175.278 176.300 -0.004 0.000 1.213 76 M CA -0.656 54.623 55.300 -0.035 0.000 0.901 76 M CB 2.420 34.982 32.600 -0.063 0.000 1.718 76 M HN 0.313 nan 8.290 nan 0.000 0.469 77 G N 2.791 111.574 108.800 -0.028 0.000 2.470 77 G HA2 0.699 4.613 3.960 -0.077 0.000 0.320 77 G HA3 0.699 4.613 3.960 -0.077 0.000 0.320 77 G C -1.634 173.206 174.900 -0.100 0.000 1.245 77 G CA -0.546 44.518 45.100 -0.059 0.000 0.935 77 G HN 0.571 nan 8.290 nan 0.000 0.476 78 I N 0.899 121.421 120.570 -0.080 0.000 2.493 78 I HA 0.356 4.480 4.170 -0.077 0.000 0.298 78 I C 0.468 176.536 176.117 -0.081 0.000 0.998 78 I CA -0.976 60.282 61.300 -0.069 0.000 1.137 78 I CB 2.150 40.127 38.000 -0.038 0.000 1.310 78 I HN 0.423 nan 8.210 nan 0.000 0.445 79 K N 3.408 123.768 120.400 -0.066 0.000 2.412 79 K HA -0.001 4.273 4.320 -0.077 0.000 0.281 79 K C 0.313 176.895 176.600 -0.029 0.000 1.027 79 K CA 0.032 56.285 56.287 -0.056 0.000 0.989 79 K CB 0.366 32.845 32.500 -0.035 0.000 0.935 79 K HN 0.550 nan 8.250 nan 0.000 0.475 80 D N 2.435 122.821 120.400 -0.024 0.000 2.389 80 D HA -0.107 4.487 4.640 -0.077 0.000 0.250 80 D C 0.345 176.641 176.300 -0.007 0.000 1.136 80 D CA 0.593 54.593 54.000 -0.000 0.000 0.945 80 D CB -0.038 40.778 40.800 0.026 0.000 0.890 80 D HN 0.562 nan 8.370 nan 0.000 0.525 81 N N 0.371 119.066 118.700 -0.008 0.000 2.282 81 N HA 0.041 4.735 4.740 -0.077 0.000 0.240 81 N C -0.597 174.932 175.510 0.032 0.000 1.182 81 N CA -0.211 52.838 53.050 -0.002 0.000 0.874 81 N CB 0.070 38.556 38.487 -0.002 0.000 1.126 81 N HN 0.114 nan 8.380 nan 0.000 0.516 82 I N 1.647 122.228 120.570 0.019 0.000 2.439 82 I HA 0.338 4.462 4.170 -0.077 0.000 0.283 82 I C 0.342 176.452 176.117 -0.012 0.000 1.023 82 I CA -0.863 60.442 61.300 0.009 0.000 1.100 82 I CB 2.011 40.012 38.000 0.001 0.000 1.238 82 I HN -0.122 nan 8.210 nan 0.000 0.445 83 I N 5.749 126.290 120.570 -0.047 0.000 2.906 83 I HA -0.072 4.052 4.170 -0.077 0.000 0.301 83 I C 0.440 176.477 176.117 -0.134 0.000 1.221 83 I CA 1.098 62.320 61.300 -0.130 0.000 1.435 83 I CB 0.159 37.916 38.000 -0.404 0.000 1.345 83 I HN 0.630 nan 8.210 nan 0.000 0.558 84 T N 2.808 117.307 114.554 -0.092 0.000 2.934 84 T HA 0.213 4.517 4.350 -0.077 0.000 0.328 84 T C -0.043 174.613 174.700 -0.072 0.000 1.068 84 T CA -0.871 61.201 62.100 -0.045 0.000 1.018 84 T CB 0.587 69.454 68.868 -0.001 0.000 1.009 84 T HN 0.596 nan 8.240 nan 0.000 0.471 85 N N 1.990 120.639 118.700 -0.085 0.000 2.292 85 N HA 0.180 4.874 4.740 -0.077 0.000 0.258 85 N C 1.548 177.015 175.510 -0.070 0.000 1.261 85 N CA 1.307 54.302 53.050 -0.091 0.000 0.845 85 N CB -0.050 38.398 38.487 -0.066 0.000 1.064 85 N HN 1.111 nan 8.380 nan 0.000 0.471 86 G N 2.485 111.230 108.800 -0.091 0.000 2.186 86 G HA2 -0.295 3.619 3.960 -0.077 0.000 0.266 86 G HA3 -0.295 3.619 3.960 -0.077 0.000 0.266 86 G C 0.545 175.402 174.900 -0.071 0.000 0.982 86 G CA 0.743 45.795 45.100 -0.081 0.000 0.670 86 G HN 0.532 nan 8.290 nan 0.000 0.533 87 L N -0.907 120.275 121.223 -0.067 0.000 2.157 87 L HA 0.651 4.945 4.340 -0.077 0.000 0.201 87 L C 1.013 177.850 176.870 -0.056 0.000 1.221 87 L CA 0.954 55.769 54.840 -0.042 0.000 0.915 87 L CB 0.359 42.411 42.059 -0.011 0.000 1.013 87 L HN 0.375 nan 8.230 nan 0.000 0.522 88 E N -0.629 119.546 120.200 -0.043 0.000 3.397 88 E HA 0.114 4.418 4.350 -0.077 0.000 0.380 88 E C -1.695 174.924 176.600 0.031 0.000 0.989 88 E CA -0.256 56.131 56.400 -0.022 0.000 0.783 88 E CB 0.962 30.656 29.700 -0.010 0.000 1.334 88 E HN 0.136 nan 8.360 nan 0.000 0.457 89 T N 3.122 117.734 114.554 0.097 0.000 2.786 89 T HA 0.313 4.617 4.350 -0.077 0.000 0.283 89 T C 0.673 175.520 174.700 0.246 0.000 0.992 89 T CA -0.028 62.169 62.100 0.161 0.000 0.954 89 T CB 1.420 70.393 68.868 0.175 0.000 0.934 89 T HN 0.551 nan 8.240 nan 0.000 0.440 90 T N -1.910 112.741 114.554 0.162 0.000 3.003 90 T HA 0.090 4.394 4.350 -0.077 0.000 0.261 90 T C 1.363 175.999 174.700 -0.108 0.000 1.003 90 T CA 0.103 62.285 62.100 0.138 0.000 0.917 90 T CB -0.550 68.553 68.868 0.392 0.000 1.084 90 T HN 0.730 nan 8.240 nan 0.000 0.522 91 C N 1.818 121.037 119.300 -0.134 0.000 4.233 91 C HA -0.001 4.413 4.460 -0.077 0.000 0.292 91 C C 1.642 176.440 174.990 -0.320 0.000 1.469 91 C CA 0.410 59.232 59.018 -0.326 0.000 2.013 91 C CB -2.919 24.361 27.740 -0.767 0.000 1.282 91 C HN 1.889 nan 8.230 nan 0.000 0.796 92 A N -1.046 121.724 122.820 -0.083 0.000 2.800 92 A HA 0.098 4.372 4.320 -0.077 0.000 0.292 92 A C 0.317 177.753 177.584 -0.246 0.000 1.474 92 A CA 1.417 53.436 52.037 -0.030 0.000 0.744 92 A CB -1.475 17.519 19.000 -0.010 0.000 1.044 92 A HN 2.231 nan 8.150 nan 0.000 0.489 93 S N -1.624 113.898 115.700 -0.298 0.000 2.536 93 S HA 0.601 5.025 4.470 -0.077 0.000 0.271 93 S C 0.764 175.186 174.600 -0.297 0.000 1.134 93 S CA 0.203 58.216 58.200 -0.313 0.000 0.897 93 S CB 1.534 64.580 63.200 -0.256 0.000 1.094 93 S HN 0.619 nan 8.310 nan 0.000 0.473 94 K N 2.025 122.063 120.400 -0.604 0.000 2.089 94 K HA -0.199 4.075 4.320 -0.077 0.000 0.210 94 K C 1.937 178.405 176.600 -0.221 0.000 1.048 94 K CA 2.134 58.045 56.287 -0.627 0.000 0.926 94 K CB -0.295 31.458 32.500 -1.246 0.000 0.714 94 K HN 0.654 nan 8.250 nan 0.000 0.448 95 M N 0.524 119.984 119.600 -0.233 0.000 2.255 95 M HA -0.149 4.285 4.480 -0.077 0.000 0.259 95 M C 0.985 177.310 176.300 0.041 0.000 1.071 95 M CA 1.668 56.908 55.300 -0.100 0.000 1.074 95 M CB 0.076 32.602 32.600 -0.125 0.000 1.384 95 M HN 0.234 nan 8.290 nan 0.000 0.415 96 L N -1.090 120.158 121.223 0.041 0.000 3.184 96 L HA 0.275 4.569 4.340 -0.077 0.000 0.283 96 L C 0.202 177.244 176.870 0.287 0.000 1.218 96 L CA -0.349 54.588 54.840 0.162 0.000 1.028 96 L CB -0.028 42.059 42.059 0.047 0.000 1.400 96 L HN 0.163 nan 8.230 nan 0.000 0.591 97 E N 1.082 121.458 120.200 0.293 0.000 2.406 97 E HA 0.183 4.487 4.350 -0.077 0.000 0.258 97 E C 1.164 177.947 176.600 0.304 0.000 1.043 97 E CA 1.020 57.660 56.400 0.400 0.000 0.929 97 E CB 0.370 30.360 29.700 0.482 0.000 0.969 97 E HN 0.384 nan 8.360 nan 0.000 0.462 98 G N 4.416 113.365 108.800 0.248 0.000 2.232 98 G HA2 -0.314 3.600 3.960 -0.077 0.000 0.226 98 G HA3 -0.314 3.600 3.960 -0.077 0.000 0.226 98 G C 0.078 175.093 174.900 0.192 0.000 0.996 98 G CA -0.071 45.138 45.100 0.181 0.000 0.626 98 G HN 0.624 nan 8.290 nan 0.000 0.509 99 F N 2.364 122.391 119.950 0.129 0.000 2.557 99 F HA 0.478 4.962 4.527 -0.071 0.000 0.384 99 F C 0.337 176.183 175.800 0.077 0.000 1.057 99 F CA -0.101 57.972 58.000 0.122 0.000 1.169 99 F CB 0.783 39.870 39.000 0.146 0.000 1.070 99 F HN 0.015 nan 8.300 nan 0.000 0.554 100 V N 8.675 128.179 119.914 -0.683 0.000 2.326 100 V HA 0.269 4.343 4.120 -0.077 0.000 0.281 100 V C -1.979 173.619 176.094 -0.826 0.000 1.015 100 V CA -1.834 60.131 62.300 -0.558 0.000 0.823 100 V CB 0.938 32.611 31.823 -0.250 0.000 1.009 100 V HN 0.660 nan 8.190 nan 0.000 0.436 101 P HA 0.176 nan 4.420 nan 0.000 0.268 101 P C 0.393 177.601 177.300 -0.153 0.000 1.208 101 P CA 0.066 62.900 63.100 -0.443 0.000 0.777 101 P CB 0.456 32.037 31.700 -0.198 0.000 0.875 102 I N -0.677 119.934 120.570 0.068 0.000 3.424 102 I HA 0.456 4.580 4.170 -0.077 0.000 0.339 102 I C -0.875 175.391 176.117 0.248 0.000 1.549 102 I CA -0.710 60.651 61.300 0.102 0.000 1.049 102 I CB -0.288 37.764 38.000 0.087 0.000 1.439 102 I HN 0.247 nan 8.210 nan 0.000 0.500 103 Y N -1.321 118.997 120.300 0.029 0.000 2.713 103 Y HA 0.771 5.274 4.550 -0.078 0.000 0.335 103 Y C -1.573 174.379 175.900 0.087 0.000 1.222 103 Y CA -1.494 56.655 58.100 0.082 0.000 1.061 103 Y CB 0.878 39.420 38.460 0.137 0.000 1.314 103 Y HN 0.083 nan 8.280 nan 0.000 0.453 104 E N 1.266 121.488 120.200 0.037 0.000 2.207 104 E HA 0.616 4.920 4.350 -0.077 0.000 0.270 104 E C -0.968 175.621 176.600 -0.018 0.000 0.927 104 E CA -0.707 55.646 56.400 -0.078 0.000 0.799 104 E CB 1.789 31.517 29.700 0.046 0.000 1.172 104 E HN 0.799 nan 8.360 nan 0.000 0.404 105 S N 1.849 117.496 115.700 -0.088 0.000 2.601 105 S HA 0.166 4.590 4.470 -0.077 0.000 0.271 105 S C 0.896 175.607 174.600 0.187 0.000 1.305 105 S CA -0.315 57.922 58.200 0.062 0.000 1.022 105 S CB 1.424 64.606 63.200 -0.030 0.000 0.940 105 S HN 0.568 nan 8.310 nan 0.000 0.525 106 T N 1.539 116.262 114.554 0.282 0.000 2.708 106 T HA -0.129 4.175 4.350 -0.077 0.000 0.266 106 T C 2.032 176.806 174.700 0.123 0.000 1.037 106 T CA 1.764 63.981 62.100 0.194 0.000 1.146 106 T CB -0.792 68.189 68.868 0.188 0.000 0.865 106 T HN 0.745 nan 8.240 nan 0.000 0.435 107 V N 0.247 120.222 119.914 0.102 0.000 2.324 107 V HA -0.207 3.867 4.120 -0.077 0.000 0.250 107 V C 2.396 178.518 176.094 0.046 0.000 1.060 107 V CA 1.523 63.861 62.300 0.062 0.000 1.042 107 V CB -0.957 30.891 31.823 0.041 0.000 0.650 107 V HN 0.293 nan 8.190 nan 0.000 0.450 108 M N 0.130 119.762 119.600 0.054 0.000 2.117 108 M HA -0.103 4.331 4.480 -0.077 0.000 0.262 108 M C 2.240 178.641 176.300 0.169 0.000 1.065 108 M CA 2.280 57.618 55.300 0.064 0.000 1.114 108 M CB -1.203 31.451 32.600 0.090 0.000 1.361 108 M HN 0.577 nan 8.290 nan 0.000 0.408 109 E N 0.556 120.851 120.200 0.157 0.000 2.051 109 E HA -0.154 4.150 4.350 -0.077 0.000 0.192 109 E C 1.927 178.607 176.600 0.132 0.000 0.991 109 E CA 1.604 58.097 56.400 0.155 0.000 0.799 109 E CB 0.028 29.795 29.700 0.112 0.000 0.748 109 E HN 0.389 nan 8.360 nan 0.000 0.449 110 K N -0.108 120.348 120.400 0.093 0.000 1.991 110 K HA -0.156 4.118 4.320 -0.077 0.000 0.212 110 K C 2.286 178.917 176.600 0.052 0.000 1.049 110 K CA 1.699 58.028 56.287 0.069 0.000 0.932 110 K CB -0.413 32.124 32.500 0.062 0.000 0.717 110 K HN 0.158 nan 8.250 nan 0.000 0.441 111 L N 0.430 121.659 121.223 0.011 0.000 1.990 111 L HA -0.255 4.039 4.340 -0.077 0.000 0.213 111 L C 2.613 179.463 176.870 -0.033 0.000 1.072 111 L CA 1.346 56.161 54.840 -0.042 0.000 0.755 111 L CB -0.943 41.041 42.059 -0.125 0.000 0.889 111 L HN 0.360 nan 8.230 nan 0.000 0.432 112 H N 0.348 119.421 119.070 0.005 0.000 2.357 112 H HA -0.239 4.271 4.556 -0.077 0.000 0.296 112 H C 2.289 177.616 175.328 -0.002 0.000 1.108 112 H CA 1.881 57.925 56.048 -0.006 0.000 1.273 112 H CB -0.166 29.594 29.762 -0.004 0.000 1.367 112 H HN 0.316 nan 8.280 nan 0.000 0.498 113 K N 0.911 121.393 120.400 0.136 0.000 2.063 113 K HA -0.136 4.138 4.320 -0.077 0.000 0.208 113 K C 1.191 177.833 176.600 0.070 0.000 1.048 113 K CA 1.294 57.633 56.287 0.086 0.000 0.928 113 K CB 0.214 32.756 32.500 0.071 0.000 0.713 113 K HN 0.203 nan 8.250 nan 0.000 0.442 114 E N 1.156 121.391 120.200 0.058 0.000 2.463 114 E HA -0.042 4.262 4.350 -0.077 0.000 0.191 114 E C -0.175 176.455 176.600 0.049 0.000 1.083 114 E CA 0.042 56.476 56.400 0.057 0.000 0.872 114 E CB -0.224 29.503 29.700 0.046 0.000 0.966 114 E HN 0.305 nan 8.360 nan 0.000 0.491 115 N N 0.168 118.881 118.700 0.021 0.000 2.754 115 N HA -0.179 4.515 4.740 -0.077 0.000 0.248 115 N C -0.353 175.096 175.510 -0.102 0.000 1.093 115 N CA 0.918 53.931 53.050 -0.063 0.000 0.699 115 N CB -1.212 37.190 38.487 -0.142 0.000 1.016 115 N HN 0.238 nan 8.380 nan 0.000 0.552 116 A N -0.313 122.466 122.820 -0.067 0.000 2.322 116 A HA 0.607 4.881 4.320 -0.077 0.000 0.269 116 A C 0.572 178.097 177.584 -0.098 0.000 1.094 116 A CA -0.301 51.687 52.037 -0.082 0.000 0.807 116 A CB 1.118 20.066 19.000 -0.087 0.000 1.047 116 A HN 0.047 nan 8.150 nan 0.000 0.487 117 V N 2.985 122.849 119.914 -0.082 0.000 2.398 117 V HA 0.217 4.291 4.120 -0.077 0.000 0.286 117 V C 0.175 176.243 176.094 -0.043 0.000 1.026 117 V CA -0.576 61.693 62.300 -0.051 0.000 0.868 117 V CB 1.463 33.260 31.823 -0.044 0.000 0.982 117 V HN 0.782 nan 8.190 nan 0.000 0.443 118 L N 5.775 126.991 121.223 -0.012 0.000 2.363 118 L HA 0.234 4.528 4.340 -0.077 0.000 0.286 118 L C 0.769 177.682 176.870 0.071 0.000 1.106 118 L CA 0.160 55.006 54.840 0.010 0.000 0.859 118 L CB 0.762 42.845 42.059 0.041 0.000 1.223 118 L HN 0.623 nan 8.230 nan 0.000 0.446 119 I N 4.468 125.075 120.570 0.061 0.000 2.235 119 I HA 0.131 4.255 4.170 -0.077 0.000 0.241 119 I C 1.338 177.571 176.117 0.192 0.000 1.085 119 I CA 1.027 62.368 61.300 0.067 0.000 1.378 119 I CB -0.345 37.571 38.000 -0.139 0.000 1.076 119 I HN 0.705 nan 8.210 nan 0.000 0.415 120 G N -1.019 107.953 108.800 0.287 0.000 2.489 120 G HA2 0.339 4.253 3.960 -0.077 0.000 0.305 120 G HA3 0.339 4.253 3.960 -0.077 0.000 0.305 120 G C -1.380 173.682 174.900 0.270 0.000 1.311 120 G CA -0.739 44.558 45.100 0.328 0.000 0.813 120 G HN -0.268 nan 8.290 nan 0.000 0.480 121 K N 0.770 121.298 120.400 0.212 0.000 2.234 121 K HA 0.491 4.765 4.320 -0.077 0.000 0.277 121 K C -0.526 176.059 176.600 -0.024 0.000 1.038 121 K CA -0.678 55.648 56.287 0.064 0.000 0.888 121 K CB 1.606 34.136 32.500 0.049 0.000 1.091 121 K HN 0.172 nan 8.250 nan 0.000 0.467 122 L N 2.274 123.389 121.223 -0.179 0.000 2.395 122 L HA 0.250 4.544 4.340 -0.077 0.000 0.269 122 L C 1.180 177.979 176.870 -0.119 0.000 1.133 122 L CA -0.152 54.518 54.840 -0.284 0.000 0.812 122 L CB 0.113 41.962 42.059 -0.350 0.000 1.125 122 L HN 0.630 nan 8.230 nan 0.000 0.452 123 N N 2.574 121.219 118.700 -0.091 0.000 2.288 123 N HA 0.527 5.221 4.740 -0.077 0.000 0.237 123 N C -0.409 175.087 175.510 -0.022 0.000 1.311 123 N CA -0.198 52.845 53.050 -0.011 0.000 0.909 123 N CB 0.746 39.243 38.487 0.017 0.000 1.167 123 N HN 0.652 nan 8.380 nan 0.000 0.476 124 M N -1.265 118.337 119.600 0.003 0.000 3.118 124 M HA 0.295 4.729 4.480 -0.077 0.000 0.276 124 M C -2.139 174.159 176.300 -0.002 0.000 1.099 124 M CA -0.930 54.364 55.300 -0.009 0.000 0.802 124 M CB 0.858 33.446 32.600 -0.020 0.000 1.618 124 M HN 0.173 nan 8.290 nan 0.000 0.535 125 D N 2.167 122.565 120.400 -0.004 0.000 2.382 125 D HA 0.148 4.742 4.640 -0.077 0.000 0.245 125 D C -0.543 175.738 176.300 -0.031 0.000 1.120 125 D CA 0.243 54.242 54.000 -0.002 0.000 0.890 125 D CB 0.908 41.715 40.800 0.012 0.000 1.201 125 D HN 0.593 nan 8.370 nan 0.000 0.433 126 E N 2.495 122.679 120.200 -0.027 0.000 2.757 126 E HA -0.148 4.156 4.350 -0.077 0.000 0.238 126 E C -0.488 176.122 176.600 0.017 0.000 1.057 126 E CA 0.120 56.490 56.400 -0.050 0.000 0.952 126 E CB -0.299 29.407 29.700 0.010 0.000 0.934 126 E HN 0.479 nan 8.360 nan 0.000 0.518 127 F N 2.473 122.339 119.950 -0.140 0.000 2.681 127 F HA -0.333 4.158 4.527 -0.061 0.000 0.299 127 F C 0.961 176.558 175.800 -0.338 0.000 0.676 127 F CA 0.992 58.864 58.000 -0.213 0.000 1.496 127 F CB -1.820 37.016 39.000 -0.274 0.000 1.827 127 F HN 0.726 nan 8.300 nan 0.000 0.328 128 A N -1.578 121.173 122.820 -0.116 0.000 3.201 128 A HA -0.292 3.982 4.320 -0.077 0.000 0.260 128 A C 0.689 178.155 177.584 -0.196 0.000 1.222 128 A CA 1.364 53.337 52.037 -0.107 0.000 1.124 128 A CB -1.816 17.203 19.000 0.030 0.000 1.155 128 A HN 0.433 nan 8.150 nan 0.000 0.924 129 M N -0.005 119.424 119.600 -0.285 0.000 2.063 129 M HA 0.508 4.942 4.480 -0.077 0.000 0.348 129 M C 0.673 176.989 176.300 0.026 0.000 1.180 129 M CA 1.113 56.306 55.300 -0.178 0.000 1.059 129 M CB 1.168 33.601 32.600 -0.279 0.000 1.544 129 M HN 1.513 nan 8.290 nan 0.000 0.447 130 G N 1.568 110.450 108.800 0.136 0.000 2.340 130 G HA2 0.252 4.166 3.960 -0.077 0.000 0.527 130 G HA3 0.252 4.166 3.960 -0.077 0.000 0.527 130 G C -0.605 174.369 174.900 0.123 0.000 1.381 130 G CA -0.513 44.663 45.100 0.127 0.000 1.001 130 G HN 0.814 nan 8.290 nan 0.000 0.626 131 G N -1.063 107.811 108.800 0.124 0.000 4.864 131 G HA2 0.628 4.542 3.960 -0.077 0.000 0.280 131 G HA3 0.628 4.542 3.960 -0.077 0.000 0.280 131 G C 0.638 175.620 174.900 0.138 0.000 1.239 131 G CA 0.986 46.149 45.100 0.106 0.000 0.951 131 G HN 1.927 nan 8.290 nan 0.000 0.583 132 S N -2.744 113.015 115.700 0.098 0.000 2.506 132 S HA 0.060 4.484 4.470 -0.077 0.000 0.255 132 S C 1.106 175.730 174.600 0.039 0.000 0.976 132 S CA 0.956 59.197 58.200 0.067 0.000 1.493 132 S CB 0.182 63.526 63.200 0.240 0.000 1.241 132 S HN 0.565 nan 8.310 nan 0.000 0.655 133 T N 2.154 116.732 114.554 0.040 0.000 8.285 133 T HA -0.247 4.057 4.350 -0.077 0.000 0.317 133 T C 0.936 175.660 174.700 0.041 0.000 2.029 133 T CA 1.800 63.917 62.100 0.029 0.000 3.092 133 T CB -1.972 66.903 68.868 0.012 0.000 2.254 133 T HN 0.686 nan 8.240 nan 0.000 1.172 134 E N 0.699 120.934 120.200 0.059 0.000 2.219 134 E HA -0.183 4.121 4.350 -0.077 0.000 0.198 134 E C 2.321 178.950 176.600 0.048 0.000 0.998 134 E CA 1.746 58.182 56.400 0.061 0.000 0.818 134 E CB -0.329 29.423 29.700 0.086 0.000 0.741 134 E HN 0.933 nan 8.360 nan 0.000 0.477 135 T N -1.395 113.186 114.554 0.044 0.000 2.995 135 T HA -0.061 4.243 4.350 -0.077 0.000 0.269 135 T C 1.307 176.026 174.700 0.032 0.000 1.091 135 T CA 0.384 62.507 62.100 0.038 0.000 1.128 135 T CB -0.022 68.867 68.868 0.035 0.000 0.891 135 T HN -0.028 nan 8.240 nan 0.000 0.492 136 S N 1.407 117.122 115.700 0.025 0.000 3.106 136 S HA -0.120 4.304 4.470 -0.077 0.000 0.363 136 S C 0.722 175.316 174.600 -0.009 0.000 1.191 136 S CA -0.544 57.665 58.200 0.015 0.000 1.191 136 S CB -0.822 62.407 63.200 0.049 0.000 0.884 136 S HN 0.507 nan 8.310 nan 0.000 0.526 137 Y N 6.189 126.342 120.300 -0.243 0.000 2.639 137 Y HA -0.094 4.412 4.550 -0.074 0.000 0.289 137 Y C 0.533 176.222 175.900 -0.352 0.000 1.155 137 Y CA 1.435 59.332 58.100 -0.338 0.000 1.379 137 Y CB -0.243 37.921 38.460 -0.493 0.000 0.967 137 Y HN 0.805 nan 8.280 nan 0.000 0.569 138 F N 0.349 120.232 119.950 -0.112 0.000 2.419 138 F HA 0.220 4.703 4.527 -0.074 0.000 0.283 138 F C 0.508 176.235 175.800 -0.122 0.000 1.044 138 F CA 0.482 58.378 58.000 -0.173 0.000 1.376 138 F CB -0.090 38.867 39.000 -0.072 0.000 1.131 138 F HN -0.173 nan 8.300 nan 0.000 0.585 139 K N -0.254 120.224 120.400 0.130 0.000 2.625 139 K HA 0.317 4.591 4.320 -0.077 0.000 0.284 139 K C -1.482 175.149 176.600 0.051 0.000 0.984 139 K CA -0.871 55.455 56.287 0.065 0.000 0.865 139 K CB 1.732 34.270 32.500 0.063 0.000 1.468 139 K HN -0.138 nan 8.250 nan 0.000 0.407 140 K N 1.590 122.010 120.400 0.034 0.000 2.253 140 K HA 0.247 4.521 4.320 -0.077 0.000 0.277 140 K C -0.728 175.889 176.600 0.028 0.000 1.053 140 K CA -0.501 55.806 56.287 0.033 0.000 0.892 140 K CB 1.613 34.132 32.500 0.032 0.000 1.102 140 K HN 0.460 nan 8.250 nan 0.000 0.469 141 T N 2.340 116.910 114.554 0.027 0.000 2.869 141 T HA 0.211 4.515 4.350 -0.077 0.000 0.295 141 T C 0.273 174.988 174.700 0.025 0.000 0.987 141 T CA -0.719 61.393 62.100 0.019 0.000 1.109 141 T CB 0.846 69.721 68.868 0.011 0.000 0.932 141 T HN 0.413 nan 8.240 nan 0.000 0.518 142 V N 1.827 121.757 119.914 0.027 0.000 3.193 142 V HA 0.598 4.672 4.120 -0.077 0.000 0.320 142 V C -0.001 176.145 176.094 0.087 0.000 1.112 142 V CA -1.361 60.973 62.300 0.057 0.000 1.026 142 V CB 1.519 33.384 31.823 0.071 0.000 1.128 142 V HN 0.854 nan 8.190 nan 0.000 0.452 143 N N 1.560 120.336 118.700 0.127 0.000 2.444 143 N HA 0.397 5.091 4.740 -0.077 0.000 0.271 143 N C -1.969 173.685 175.510 0.240 0.000 1.069 143 N CA -1.513 51.636 53.050 0.166 0.000 0.965 143 N CB 1.839 40.414 38.487 0.146 0.000 1.092 143 N HN 0.483 nan 8.380 nan 0.000 0.476 144 P HA -0.158 nan 4.420 nan 0.000 0.217 144 P C 0.241 177.552 177.300 0.018 0.000 1.151 144 P CA 1.319 64.497 63.100 0.130 0.000 0.849 144 P CB 0.079 31.771 31.700 -0.013 0.000 0.787 145 F N -1.766 118.233 119.950 0.082 0.000 2.748 145 F HA 0.043 4.524 4.527 -0.077 0.000 0.299 145 F C 0.710 176.475 175.800 -0.057 0.000 1.154 145 F CA 0.850 58.861 58.000 0.019 0.000 1.446 145 F CB 0.124 39.144 39.000 0.033 0.000 1.112 145 F HN -0.103 nan 8.300 nan 0.000 0.584 146 D N -1.595 118.860 120.400 0.091 0.000 2.484 146 D HA -0.010 4.584 4.640 -0.077 0.000 0.223 146 D C 0.114 176.452 176.300 0.063 0.000 1.350 146 D CA -0.253 53.740 54.000 -0.011 0.000 0.940 146 D CB -0.688 40.132 40.800 0.034 0.000 1.525 146 D HN 0.295 nan 8.370 nan 0.000 0.504 147 H N 0.961 120.059 119.070 0.046 0.000 2.554 147 H HA -0.081 4.429 4.556 -0.077 0.000 0.292 147 H C 1.458 176.804 175.328 0.031 0.000 1.066 147 H CA 0.629 56.698 56.048 0.035 0.000 1.206 147 H CB 0.764 30.543 29.762 0.028 0.000 1.351 147 H HN 0.079 nan 8.280 nan 0.000 0.598 148 K N 0.341 120.814 120.400 0.121 0.000 2.323 148 K HA 0.228 4.502 4.320 -0.077 0.000 0.197 148 K C 0.815 177.453 176.600 0.063 0.000 1.043 148 K CA 0.243 56.578 56.287 0.080 0.000 0.997 148 K CB 0.752 33.283 32.500 0.052 0.000 0.807 148 K HN 0.156 nan 8.250 nan 0.000 0.497 149 A N 1.417 124.267 122.820 0.049 0.000 2.320 149 A HA 0.470 4.744 4.320 -0.077 0.000 0.334 149 A C 0.268 177.841 177.584 -0.018 0.000 1.147 149 A CA -0.709 51.331 52.037 0.005 0.000 0.820 149 A CB 0.882 19.857 19.000 -0.041 0.000 1.218 149 A HN -0.009 nan 8.150 nan 0.000 0.482 150 V N -0.721 119.126 119.914 -0.111 0.000 3.139 150 V HA 0.324 4.398 4.120 -0.077 0.000 0.307 150 V C -1.881 174.175 176.094 -0.063 0.000 1.095 150 V CA -0.640 61.584 62.300 -0.128 0.000 1.160 150 V CB 0.470 32.097 31.823 -0.328 0.000 1.003 150 V HN 0.754 nan 8.190 nan 0.000 0.489 151 P HA 0.335 nan 4.420 nan 0.000 0.268 151 P C 0.656 177.974 177.300 0.030 0.000 1.329 151 P CA 1.020 64.152 63.100 0.053 0.000 0.899 151 P CB 0.234 31.955 31.700 0.035 0.000 1.378 152 G N -0.756 108.024 108.800 -0.034 0.000 2.582 152 G HA2 0.247 4.161 3.960 -0.077 0.000 0.222 152 G HA3 0.247 4.161 3.960 -0.077 0.000 0.222 152 G C -0.580 174.227 174.900 -0.156 0.000 1.311 152 G CA -0.608 44.331 45.100 -0.269 0.000 0.915 152 G HN 0.536 nan 8.290 nan 0.000 0.528 153 G N -2.331 106.366 108.800 -0.171 0.000 2.673 153 G HA2 0.723 4.637 3.960 -0.077 0.000 0.292 153 G HA3 0.723 4.637 3.960 -0.077 0.000 0.292 153 G C 0.451 175.325 174.900 -0.044 0.000 1.450 153 G CA 0.757 45.822 45.100 -0.058 0.000 0.837 153 G HN 2.018 nan 8.290 nan 0.000 0.505 154 S N -1.061 114.645 115.700 0.010 0.000 2.556 154 S HA 0.143 4.567 4.470 -0.077 0.000 0.216 154 S C 1.123 175.722 174.600 -0.002 0.000 0.970 154 S CA 0.437 58.649 58.200 0.019 0.000 0.912 154 S CB 0.459 63.690 63.200 0.053 0.000 0.790 154 S HN 0.395 nan 8.310 nan 0.000 0.504 155 S N 1.708 117.398 115.700 -0.017 0.000 2.602 155 S HA 0.357 4.781 4.470 -0.077 0.000 0.246 155 S C 1.777 176.350 174.600 -0.045 0.000 1.009 155 S CA -0.063 58.119 58.200 -0.029 0.000 1.052 155 S CB -0.057 63.127 63.200 -0.027 0.000 0.778 155 S HN 0.658 nan 8.310 nan 0.000 0.455 156 G N 2.701 111.476 108.800 -0.041 0.000 2.574 156 G HA2 -0.266 3.648 3.960 -0.077 0.000 0.220 156 G HA3 -0.266 3.648 3.960 -0.077 0.000 0.220 156 G C 1.426 176.298 174.900 -0.046 0.000 1.173 156 G CA 1.047 46.124 45.100 -0.039 0.000 0.772 156 G HN 0.594 nan 8.290 nan 0.000 0.585 157 G N 0.318 109.082 108.800 -0.061 0.000 2.440 157 G HA2 -0.161 3.753 3.960 -0.077 0.000 0.218 157 G HA3 -0.161 3.753 3.960 -0.077 0.000 0.218 157 G C 2.140 176.949 174.900 -0.152 0.000 1.154 157 G CA 1.484 46.520 45.100 -0.106 0.000 0.767 157 G HN 0.448 nan 8.290 nan 0.000 0.552 158 S N 0.799 116.421 115.700 -0.130 0.000 2.400 158 S HA -0.048 4.376 4.470 -0.077 0.000 0.232 158 S C 2.601 177.141 174.600 -0.100 0.000 1.025 158 S CA 1.367 59.489 58.200 -0.130 0.000 0.993 158 S CB -0.214 62.933 63.200 -0.089 0.000 0.808 158 S HN 0.622 nan 8.310 nan 0.000 0.478 159 A N 0.877 123.658 122.820 -0.065 0.000 1.956 159 A HA 0.533 4.807 4.320 -0.077 0.000 0.212 159 A C 2.260 179.828 177.584 -0.026 0.000 1.188 159 A CA 0.987 53.003 52.037 -0.034 0.000 0.675 159 A CB -0.874 18.125 19.000 -0.003 0.000 0.845 159 A HN 0.449 nan 8.150 nan 0.000 0.455 160 A N 0.529 123.333 122.820 -0.026 0.000 1.851 160 A HA 0.100 4.374 4.320 -0.077 0.000 0.216 160 A C 2.526 180.086 177.584 -0.039 0.000 1.195 160 A CA 2.401 54.434 52.037 -0.007 0.000 0.622 160 A CB -1.323 17.675 19.000 -0.004 0.000 0.831 160 A HN 1.161 nan 8.150 nan 0.000 0.444 161 A N -0.838 121.929 122.820 -0.088 0.000 1.958 161 A HA -0.109 4.165 4.320 -0.077 0.000 0.221 161 A C 2.238 179.779 177.584 -0.073 0.000 1.178 161 A CA 2.216 54.201 52.037 -0.087 0.000 0.642 161 A CB -0.998 17.832 19.000 -0.283 0.000 0.816 161 A HN 0.495 nan 8.150 nan 0.000 0.453 162 V N -0.809 119.044 119.914 -0.101 0.000 2.488 162 V HA -0.117 3.957 4.120 -0.077 0.000 0.246 162 V C 2.937 178.918 176.094 -0.188 0.000 1.046 162 V CA 1.691 63.919 62.300 -0.121 0.000 1.053 162 V CB -0.922 30.835 31.823 -0.109 0.000 0.679 162 V HN 0.618 nan 8.190 nan 0.000 0.458 163 A N -0.160 122.566 122.820 -0.156 0.000 2.014 163 A HA 0.121 4.395 4.320 -0.077 0.000 0.218 163 A C 2.236 179.749 177.584 -0.119 0.000 1.163 163 A CA 1.471 53.384 52.037 -0.208 0.000 0.652 163 A CB -0.407 18.601 19.000 0.013 0.000 0.808 163 A HN 0.529 nan 8.150 nan 0.000 0.449 164 A N -1.298 121.489 122.820 -0.054 0.000 2.169 164 A HA 0.420 4.694 4.320 -0.077 0.000 0.212 164 A C 1.563 179.138 177.584 -0.016 0.000 1.153 164 A CA 1.041 53.077 52.037 -0.002 0.000 0.756 164 A CB -0.855 18.149 19.000 0.006 0.000 0.813 164 A HN 1.890 nan 8.150 nan 0.000 0.471 165 G N -0.742 108.009 108.800 -0.081 0.000 2.470 165 G HA2 -0.166 3.748 3.960 -0.077 0.000 0.286 165 G HA3 -0.166 3.748 3.960 -0.077 0.000 0.286 165 G C 0.253 175.000 174.900 -0.255 0.000 1.115 165 G CA 0.297 45.253 45.100 -0.239 0.000 1.122 165 G HN 0.485 nan 8.290 nan 0.000 0.522 166 L N -1.231 119.926 121.223 -0.110 0.000 2.781 166 L HA 0.438 4.732 4.340 -0.077 0.000 0.245 166 L C 0.901 177.762 176.870 -0.015 0.000 1.118 166 L CA 0.575 55.395 54.840 -0.033 0.000 0.918 166 L CB 0.662 42.826 42.059 0.175 0.000 1.246 166 L HN 0.721 nan 8.230 nan 0.000 0.526 167 V N -5.768 114.123 119.914 -0.040 0.000 3.236 167 V HA 0.336 4.410 4.120 -0.077 0.000 0.287 167 V C -2.558 173.505 176.094 -0.052 0.000 1.491 167 V CA -1.072 61.206 62.300 -0.037 0.000 1.037 167 V CB 1.681 33.513 31.823 0.015 0.000 1.160 167 V HN -0.225 nan 8.190 nan 0.000 0.453 168 P HA 0.191 nan 4.420 nan 0.000 0.235 168 P C -0.148 177.142 177.300 -0.017 0.000 1.177 168 P CA 0.795 63.882 63.100 -0.021 0.000 0.785 168 P CB 0.225 31.919 31.700 -0.008 0.000 0.885 169 L N -3.271 117.937 121.223 -0.027 0.000 2.671 169 L HA 0.841 5.135 4.340 -0.077 0.000 0.259 169 L C -0.948 175.896 176.870 -0.043 0.000 1.021 169 L CA -1.492 53.333 54.840 -0.025 0.000 0.871 169 L CB 1.271 43.323 42.059 -0.012 0.000 1.472 169 L HN -0.089 nan 8.230 nan 0.000 0.410 170 S N 0.128 115.800 115.700 -0.046 0.000 2.611 170 S HA 0.890 5.314 4.470 -0.077 0.000 0.268 170 S C -1.757 172.813 174.600 -0.050 0.000 1.156 170 S CA -0.792 57.368 58.200 -0.066 0.000 0.817 170 S CB 1.417 64.552 63.200 -0.107 0.000 1.122 170 S HN 0.766 nan 8.310 nan 0.000 0.466 171 L N 0.895 122.085 121.223 -0.055 0.000 2.346 171 L HA 0.941 5.235 4.340 -0.077 0.000 0.274 171 L C 0.619 177.467 176.870 -0.036 0.000 1.007 171 L CA 0.267 55.086 54.840 -0.035 0.000 0.818 171 L CB 1.616 43.659 42.059 -0.027 0.000 1.284 171 L HN 1.216 nan 8.230 nan 0.000 0.424 172 G N -0.025 108.763 108.800 -0.019 0.000 2.733 172 G HA2 0.690 4.604 3.960 -0.077 0.000 0.288 172 G HA3 0.690 4.604 3.960 -0.077 0.000 0.288 172 G C -1.517 173.390 174.900 0.011 0.000 1.373 172 G CA -0.370 44.723 45.100 -0.012 0.000 0.895 172 G HN 0.608 nan 8.290 nan 0.000 0.479 173 S N -0.609 115.109 115.700 0.030 0.000 2.513 173 S HA 0.662 5.086 4.470 -0.077 0.000 0.299 173 S C -1.549 173.092 174.600 0.069 0.000 1.087 173 S CA -0.695 57.540 58.200 0.059 0.000 1.012 173 S CB 2.457 65.713 63.200 0.094 0.000 1.044 173 S HN 0.559 nan 8.310 nan 0.000 0.485 174 D N 1.178 121.620 120.400 0.069 0.000 2.502 174 D HA 0.483 5.077 4.640 -0.077 0.000 0.249 174 D C -0.094 176.258 176.300 0.087 0.000 1.092 174 D CA -0.403 53.633 54.000 0.060 0.000 0.839 174 D CB 2.375 43.185 40.800 0.017 0.000 1.264 174 D HN 0.624 nan 8.370 nan 0.000 0.511 175 T N 1.377 115.998 114.554 0.110 0.000 3.057 175 T HA 0.229 4.533 4.350 -0.077 0.000 0.254 175 T C 1.152 175.901 174.700 0.081 0.000 0.965 175 T CA 0.328 62.493 62.100 0.108 0.000 0.978 175 T CB 0.818 69.766 68.868 0.133 0.000 1.169 175 T HN 0.484 nan 8.240 nan 0.000 0.489 176 G N -0.228 108.555 108.800 -0.028 0.000 3.342 176 G HA2 0.491 4.405 3.960 -0.077 0.000 0.252 176 G HA3 0.491 4.405 3.960 -0.077 0.000 0.252 176 G C 0.828 175.567 174.900 -0.269 0.000 1.011 176 G CA 0.271 45.117 45.100 -0.422 0.000 0.869 176 G HN 0.709 nan 8.290 nan 0.000 0.514 177 G N 0.000 108.728 108.800 -0.120 0.000 2.456 177 G HA2 -0.151 3.763 3.960 -0.077 0.000 0.208 177 G HA3 -0.151 3.763 3.960 -0.077 0.000 0.208 177 G C 1.057 175.913 174.900 -0.073 0.000 1.004 177 G CA 0.485 45.522 45.100 -0.105 0.000 0.791 177 G HN 0.318 nan 8.290 nan 0.000 0.537 178 S N -0.079 115.610 115.700 -0.018 0.000 2.559 178 S HA 0.013 4.437 4.470 -0.077 0.000 0.250 178 S C 1.868 176.459 174.600 -0.016 0.000 0.977 178 S CA 1.309 59.514 58.200 0.009 0.000 0.958 178 S CB -0.053 63.204 63.200 0.094 0.000 0.751 178 S HN 0.602 nan 8.310 nan 0.000 0.534 179 I N -0.817 119.735 120.570 -0.030 0.000 4.197 179 I HA 0.121 4.245 4.170 -0.077 0.000 0.307 179 I C 2.246 178.334 176.117 -0.048 0.000 1.236 179 I CA 0.066 61.347 61.300 -0.032 0.000 1.321 179 I CB 0.179 38.169 38.000 -0.018 0.000 1.309 179 I HN 0.069 nan 8.210 nan 0.000 0.450 180 R N 0.614 121.077 120.500 -0.063 0.000 2.057 180 R HA -0.070 4.224 4.340 -0.077 0.000 0.224 180 R C 2.209 178.447 176.300 -0.102 0.000 1.136 180 R CA 0.806 56.864 56.100 -0.071 0.000 0.968 180 R CB -0.399 29.854 30.300 -0.079 0.000 0.863 180 R HN 0.173 nan 8.270 nan 0.000 0.433 181 Q N 0.955 120.665 119.800 -0.150 0.000 2.197 181 Q HA -0.161 4.133 4.340 -0.077 0.000 0.211 181 Q C -0.991 174.792 176.000 -0.361 0.000 0.993 181 Q CA 2.057 57.700 55.803 -0.267 0.000 0.883 181 Q CB -0.810 27.752 28.738 -0.295 0.000 0.916 181 Q HN 0.227 nan 8.270 nan 0.000 0.418 182 P HA 0.034 nan 4.420 nan 0.000 0.215 182 P C 0.963 178.240 177.300 -0.037 0.000 1.160 182 P CA 1.963 64.966 63.100 -0.162 0.000 0.869 182 P CB -0.481 31.157 31.700 -0.104 0.000 0.782 183 A N 0.012 122.817 122.820 -0.026 0.000 2.042 183 A HA -0.209 4.065 4.320 -0.077 0.000 0.222 183 A C 2.171 179.786 177.584 0.052 0.000 1.167 183 A CA 2.285 54.335 52.037 0.022 0.000 0.649 183 A CB -1.571 17.436 19.000 0.013 0.000 0.809 183 A HN 0.218 nan 8.150 nan 0.000 0.457 184 A N -1.425 121.416 122.820 0.034 0.000 1.835 184 A HA 0.101 4.375 4.320 -0.077 0.000 0.213 184 A C 1.953 179.638 177.584 0.169 0.000 1.210 184 A CA 1.203 53.287 52.037 0.078 0.000 0.605 184 A CB -0.841 18.200 19.000 0.068 0.000 0.860 184 A HN 0.454 nan 8.150 nan 0.000 0.447 185 Y N -0.279 119.989 120.300 -0.053 0.000 2.365 185 Y HA -0.219 4.285 4.550 -0.076 0.000 0.287 185 Y C 2.196 178.078 175.900 -0.030 0.000 1.162 185 Y CA 0.380 58.438 58.100 -0.070 0.000 1.260 185 Y CB -0.929 37.470 38.460 -0.102 0.000 0.976 185 Y HN 0.363 nan 8.280 nan 0.000 0.548 186 C N -1.065 118.352 119.300 0.195 0.000 3.000 186 C HA 0.498 4.912 4.460 -0.077 0.000 0.286 186 C C 1.737 176.931 174.990 0.339 0.000 1.343 186 C CA 0.043 59.224 59.018 0.272 0.000 1.742 186 C CB -0.698 27.179 27.740 0.229 0.000 2.200 186 C HN 0.715 nan 8.230 nan 0.000 0.621 187 G N 1.754 110.638 108.800 0.140 0.000 2.283 187 G HA2 -0.201 3.713 3.960 -0.077 0.000 0.280 187 G HA3 -0.201 3.713 3.960 -0.077 0.000 0.280 187 G C -0.041 175.072 174.900 0.356 0.000 1.029 187 G CA 0.740 45.946 45.100 0.176 0.000 0.840 187 G HN 0.445 nan 8.290 nan 0.000 0.505 188 V N -0.923 119.133 119.914 0.237 0.000 3.103 188 V HA 0.629 4.703 4.120 -0.077 0.000 0.318 188 V C 0.692 176.872 176.094 0.144 0.000 1.114 188 V CA -0.916 61.494 62.300 0.183 0.000 1.020 188 V CB 2.218 34.079 31.823 0.064 0.000 1.085 188 V HN 0.184 nan 8.190 nan 0.000 0.446 189 V N 1.951 121.950 119.914 0.143 0.000 2.432 189 V HA 0.662 4.736 4.120 -0.077 0.000 0.271 189 V C 0.640 176.793 176.094 0.098 0.000 1.046 189 V CA 0.111 62.494 62.300 0.139 0.000 0.945 189 V CB 0.817 32.753 31.823 0.189 0.000 0.992 189 V HN 0.991 nan 8.190 nan 0.000 0.471 190 G N 4.589 113.431 108.800 0.070 0.000 2.566 190 G HA2 0.691 4.605 3.960 -0.077 0.000 0.311 190 G HA3 0.691 4.605 3.960 -0.077 0.000 0.311 190 G C -1.170 173.741 174.900 0.019 0.000 1.322 190 G CA -0.712 44.411 45.100 0.037 0.000 0.969 190 G HN 0.633 nan 8.290 nan 0.000 0.490 191 M N 1.859 121.465 119.600 0.011 0.000 2.395 191 M HA 0.606 5.040 4.480 -0.077 0.000 0.307 191 M C -1.000 175.272 176.300 -0.046 0.000 1.091 191 M CA -0.763 54.514 55.300 -0.037 0.000 0.919 191 M CB 2.188 34.763 32.600 -0.042 0.000 1.662 191 M HN 0.316 nan 8.290 nan 0.000 0.440 192 K N 6.822 127.180 120.400 -0.069 0.000 2.464 192 K HA 0.524 4.798 4.320 -0.077 0.000 0.252 192 K C -2.754 173.795 176.600 -0.086 0.000 1.000 192 K CA -1.793 54.459 56.287 -0.057 0.000 0.951 192 K CB 1.117 33.590 32.500 -0.044 0.000 1.183 192 K HN 0.488 nan 8.250 nan 0.000 0.445 193 P HA -0.022 nan 4.420 nan 0.000 0.271 193 P C -0.552 176.677 177.300 -0.119 0.000 1.233 193 P CA -0.123 62.905 63.100 -0.120 0.000 0.789 193 P CB 0.422 32.060 31.700 -0.102 0.000 0.951 194 T N 1.565 116.008 114.554 -0.186 0.000 2.866 194 T HA -0.109 4.195 4.350 -0.077 0.000 0.293 194 T C 0.221 174.808 174.700 -0.189 0.000 1.005 194 T CA 0.513 62.437 62.100 -0.293 0.000 1.162 194 T CB -0.753 67.701 68.868 -0.690 0.000 0.968 194 T HN 0.260 nan 8.240 nan 0.000 0.530 195 Y N 2.660 122.839 120.300 -0.202 0.000 2.802 195 Y HA 0.265 4.769 4.550 -0.077 0.000 0.333 195 Y C 1.282 177.155 175.900 -0.046 0.000 1.244 195 Y CA 1.236 59.283 58.100 -0.089 0.000 1.558 195 Y CB -0.418 38.008 38.460 -0.056 0.000 1.233 195 Y HN 0.942 nan 8.280 nan 0.000 0.547 196 G N 4.312 112.919 108.800 -0.322 0.000 2.184 196 G HA2 -0.293 3.621 3.960 -0.077 0.000 0.206 196 G HA3 -0.293 3.621 3.960 -0.077 0.000 0.206 196 G C 1.012 175.987 174.900 0.124 0.000 0.995 196 G CA 0.290 45.353 45.100 -0.061 0.000 0.651 196 G HN 0.670 nan 8.290 nan 0.000 0.511 197 R N 0.390 120.933 120.500 0.070 0.000 2.140 197 R HA 0.441 4.735 4.340 -0.077 0.000 0.213 197 R C 0.631 176.999 176.300 0.113 0.000 1.059 197 R CA 1.530 57.736 56.100 0.176 0.000 1.000 197 R CB 0.137 30.504 30.300 0.112 0.000 0.910 197 R HN 0.469 nan 8.270 nan 0.000 0.455 198 V N 0.889 120.819 119.914 0.027 0.000 2.531 198 V HA 0.303 4.377 4.120 -0.077 0.000 0.301 198 V C -0.438 175.661 176.094 0.008 0.000 1.034 198 V CA -1.020 61.299 62.300 0.032 0.000 0.865 198 V CB 1.534 33.369 31.823 0.020 0.000 0.995 198 V HN 0.301 nan 8.190 nan 0.000 0.424 199 S N 4.298 120.027 115.700 0.050 0.000 2.561 199 S HA 0.071 4.495 4.470 -0.077 0.000 0.294 199 S C 1.102 175.748 174.600 0.076 0.000 1.294 199 S CA 0.386 58.630 58.200 0.074 0.000 1.055 199 S CB 0.326 63.606 63.200 0.132 0.000 0.819 199 S HN 0.725 nan 8.310 nan 0.000 0.503 200 R N 2.104 122.657 120.500 0.088 0.000 2.308 200 R HA 0.145 4.439 4.340 -0.077 0.000 0.202 200 R C 0.052 176.437 176.300 0.141 0.000 0.898 200 R CA -0.200 55.951 56.100 0.084 0.000 1.046 200 R CB 0.079 30.407 30.300 0.047 0.000 1.026 200 R HN 0.685 nan 8.270 nan 0.000 0.512 201 F N 1.614 121.614 119.950 0.084 0.000 2.571 201 F HA 0.092 4.573 4.527 -0.075 0.000 0.390 201 F C 1.233 177.136 175.800 0.173 0.000 1.043 201 F CA 1.608 59.690 58.000 0.135 0.000 1.164 201 F CB 0.488 39.563 39.000 0.126 0.000 1.049 201 F HN 0.346 nan 8.300 nan 0.000 0.552 202 G N 4.482 113.099 108.800 -0.306 0.000 2.218 202 G HA2 -0.249 3.665 3.960 -0.077 0.000 0.216 202 G HA3 -0.249 3.665 3.960 -0.077 0.000 0.216 202 G C -0.522 174.358 174.900 -0.035 0.000 0.994 202 G CA -0.113 44.905 45.100 -0.138 0.000 0.637 202 G HN 0.819 nan 8.290 nan 0.000 0.505 203 L N 2.763 123.993 121.223 0.012 0.000 2.260 203 L HA 0.694 4.988 4.340 -0.077 0.000 0.289 203 L C 0.652 177.577 176.870 0.093 0.000 1.057 203 L CA -0.787 54.088 54.840 0.058 0.000 0.811 203 L CB 1.472 43.575 42.059 0.073 0.000 1.184 203 L HN 0.122 nan 8.230 nan 0.000 0.429 204 V N 6.921 126.909 119.914 0.124 0.000 2.416 204 V HA 0.180 4.254 4.120 -0.077 0.000 0.267 204 V C 1.231 177.470 176.094 0.241 0.000 1.007 204 V CA 0.085 62.505 62.300 0.199 0.000 1.102 204 V CB -0.589 31.372 31.823 0.230 0.000 1.035 204 V HN 1.007 nan 8.190 nan 0.000 0.473 205 A N 5.443 128.396 122.820 0.221 0.000 2.586 205 A HA 0.213 4.487 4.320 -0.077 0.000 0.231 205 A C 0.407 178.192 177.584 0.336 0.000 1.055 205 A CA 0.514 52.693 52.037 0.236 0.000 0.756 205 A CB 0.077 19.178 19.000 0.169 0.000 0.988 205 A HN 0.802 nan 8.150 nan 0.000 0.509 206 F N 1.326 121.346 119.950 0.117 0.000 2.102 206 F HA 0.571 5.045 4.527 -0.089 0.000 0.245 206 F C 0.765 176.589 175.800 0.040 0.000 1.049 206 F CA 0.189 58.241 58.000 0.086 0.000 1.227 206 F CB -0.264 38.797 39.000 0.102 0.000 1.527 206 F HN 0.702 nan 8.300 nan 0.000 0.624 207 A N 0.665 123.452 122.820 -0.054 0.000 2.586 207 A HA 0.557 4.831 4.320 -0.077 0.000 0.320 207 A C 0.769 178.344 177.584 -0.016 0.000 1.281 207 A CA 0.207 52.126 52.037 -0.197 0.000 0.775 207 A CB 0.313 19.001 19.000 -0.520 0.000 1.122 207 A HN 0.307 nan 8.150 nan 0.000 0.470 208 S N 1.048 116.783 115.700 0.057 0.000 2.400 208 S HA -0.226 4.198 4.470 -0.077 0.000 0.234 208 S C 2.220 176.923 174.600 0.171 0.000 1.049 208 S CA 2.363 60.636 58.200 0.123 0.000 1.039 208 S CB -0.144 63.120 63.200 0.108 0.000 0.856 208 S HN 1.225 nan 8.310 nan 0.000 0.465 209 S N -0.051 115.688 115.700 0.064 0.000 2.562 209 S HA 0.191 4.615 4.470 -0.077 0.000 0.221 209 S C 1.275 175.807 174.600 -0.113 0.000 0.975 209 S CA 0.175 58.347 58.200 -0.047 0.000 0.918 209 S CB -0.030 63.121 63.200 -0.081 0.000 0.772 209 S HN 0.249 nan 8.310 nan 0.000 0.531 210 L N 0.699 121.941 121.223 0.033 0.000 2.586 210 L HA 0.387 4.681 4.340 -0.077 0.000 0.204 210 L C 0.130 177.108 176.870 0.180 0.000 1.053 210 L CA 0.493 55.367 54.840 0.056 0.000 0.856 210 L CB -1.760 40.287 42.059 -0.020 0.000 1.192 210 L HN 0.199 nan 8.230 nan 0.000 0.484 211 D N 1.566 122.056 120.400 0.149 0.000 2.438 211 D HA 0.186 4.780 4.640 -0.077 0.000 0.230 211 D C 0.289 176.680 176.300 0.150 0.000 1.248 211 D CA 1.000 55.091 54.000 0.151 0.000 0.883 211 D CB 0.349 41.242 40.800 0.156 0.000 1.233 211 D HN 0.016 nan 8.370 nan 0.000 0.500 212 Q N -0.212 119.639 119.800 0.086 0.000 2.795 212 Q HA 0.286 4.580 4.340 -0.077 0.000 0.225 212 Q C -1.686 174.328 176.000 0.023 0.000 0.967 212 Q CA -0.124 55.692 55.803 0.021 0.000 1.105 212 Q CB 0.485 29.237 28.738 0.023 0.000 1.759 212 Q HN 0.440 nan 8.270 nan 0.000 0.514 213 I N 2.616 123.192 120.570 0.010 0.000 2.496 213 I HA 0.691 4.815 4.170 -0.077 0.000 0.285 213 I C 0.780 176.899 176.117 0.002 0.000 1.080 213 I CA 0.169 61.478 61.300 0.015 0.000 1.404 213 I CB 1.167 39.179 38.000 0.020 0.000 1.403 213 I HN 0.688 nan 8.210 nan 0.000 0.539 214 G N 7.034 115.835 108.800 0.002 0.000 2.612 214 G HA2 0.662 4.576 3.960 -0.077 0.000 0.298 214 G HA3 0.662 4.576 3.960 -0.077 0.000 0.298 214 G C -3.110 171.790 174.900 -0.000 0.000 1.336 214 G CA -1.137 43.960 45.100 -0.005 0.000 0.953 214 G HN 0.307 nan 8.290 nan 0.000 0.482 215 P HA 0.578 nan 4.420 nan 0.000 0.290 215 P C -1.344 175.970 177.300 0.023 0.000 1.275 215 P CA -0.627 62.481 63.100 0.014 0.000 0.841 215 P CB 2.371 34.086 31.700 0.024 0.000 1.042 216 L N 2.582 123.810 121.223 0.010 0.000 2.356 216 L HA 0.621 4.915 4.340 -0.077 0.000 0.277 216 L C 0.825 177.703 176.870 0.014 0.000 0.996 216 L CA 0.076 54.924 54.840 0.013 0.000 0.822 216 L CB 1.696 43.748 42.059 -0.013 0.000 1.256 216 L HN 0.551 nan 8.230 nan 0.000 0.413 217 T N -1.511 113.068 114.554 0.043 0.000 2.812 217 T HA 0.508 4.812 4.350 -0.077 0.000 0.294 217 T C 0.718 175.457 174.700 0.064 0.000 1.159 217 T CA -0.858 61.268 62.100 0.044 0.000 1.008 217 T CB 1.596 70.507 68.868 0.071 0.000 1.289 217 T HN 0.438 nan 8.240 nan 0.000 0.514 218 R N 0.562 121.105 120.500 0.071 0.000 2.275 218 R HA 0.205 4.499 4.340 -0.077 0.000 0.199 218 R C -0.058 176.454 176.300 0.353 0.000 0.989 218 R CA 0.642 56.832 56.100 0.149 0.000 1.016 218 R CB -0.254 30.127 30.300 0.135 0.000 0.918 218 R HN 0.793 nan 8.270 nan 0.000 0.473 219 N N -3.589 115.281 118.700 0.283 0.000 2.591 219 N HA 0.054 4.748 4.740 -0.077 0.000 0.263 219 N C 0.267 175.943 175.510 0.277 0.000 1.308 219 N CA -0.711 52.553 53.050 0.357 0.000 0.837 219 N CB 1.145 39.846 38.487 0.357 0.000 1.548 219 N HN -0.355 nan 8.380 nan 0.000 0.493 220 V N 0.147 120.247 119.914 0.311 0.000 2.594 220 V HA -0.143 3.931 4.120 -0.077 0.000 0.253 220 V C 2.249 178.504 176.094 0.269 0.000 1.069 220 V CA 1.406 63.915 62.300 0.348 0.000 1.082 220 V CB -0.662 31.408 31.823 0.411 0.000 0.680 220 V HN 0.716 nan 8.190 nan 0.000 0.469 221 K N -0.031 120.521 120.400 0.254 0.000 2.062 221 K HA -0.144 4.130 4.320 -0.077 0.000 0.205 221 K C 1.847 178.467 176.600 0.034 0.000 1.051 221 K CA 1.545 57.914 56.287 0.136 0.000 0.941 221 K CB -0.303 32.304 32.500 0.178 0.000 0.719 221 K HN 0.455 nan 8.250 nan 0.000 0.440 222 D N 0.598 121.040 120.400 0.070 0.000 2.097 222 D HA -0.157 4.437 4.640 -0.077 0.000 0.197 222 D C 1.695 178.003 176.300 0.013 0.000 0.984 222 D CA 0.692 54.716 54.000 0.040 0.000 0.826 222 D CB -0.495 40.342 40.800 0.062 0.000 0.973 222 D HN 0.180 nan 8.370 nan 0.000 0.460 223 N N 1.070 119.803 118.700 0.054 0.000 2.011 223 N HA -0.249 4.445 4.740 -0.077 0.000 0.199 223 N C 1.770 177.233 175.510 -0.078 0.000 1.047 223 N CA 2.144 55.237 53.050 0.073 0.000 0.863 223 N CB -0.305 38.328 38.487 0.243 0.000 1.056 223 N HN 0.118 nan 8.380 nan 0.000 0.427 224 A N 1.749 124.306 122.820 -0.439 0.000 1.884 224 A HA -0.182 4.092 4.320 -0.077 0.000 0.219 224 A C 2.567 179.988 177.584 -0.271 0.000 1.197 224 A CA 1.739 53.238 52.037 -0.897 0.000 0.637 224 A CB -0.992 17.280 19.000 -1.214 0.000 0.827 224 A HN 0.472 nan 8.150 nan 0.000 0.450 225 I N -0.441 120.042 120.570 -0.146 0.000 2.087 225 I HA -0.318 3.806 4.170 -0.077 0.000 0.240 225 I C 2.400 178.519 176.117 0.004 0.000 1.054 225 I CA 1.938 63.216 61.300 -0.036 0.000 1.311 225 I CB -0.591 37.399 38.000 -0.016 0.000 1.024 225 I HN 0.213 nan 8.210 nan 0.000 0.402 226 V N 0.595 120.507 119.914 -0.004 0.000 2.332 226 V HA -0.291 3.783 4.120 -0.077 0.000 0.248 226 V C 2.386 178.498 176.094 0.031 0.000 1.055 226 V CA 1.745 64.054 62.300 0.015 0.000 1.038 226 V CB -0.678 31.151 31.823 0.010 0.000 0.651 226 V HN 0.371 nan 8.190 nan 0.000 0.450 227 L N 0.551 121.780 121.223 0.010 0.000 2.012 227 L HA -0.192 4.102 4.340 -0.077 0.000 0.210 227 L C 2.462 179.425 176.870 0.154 0.000 1.073 227 L CA 1.954 56.796 54.840 0.004 0.000 0.748 227 L CB -0.872 41.078 42.059 -0.183 0.000 0.891 227 L HN 0.404 nan 8.230 nan 0.000 0.431 228 E N -0.414 119.951 120.200 0.274 0.000 2.130 228 E HA -0.296 4.008 4.350 -0.077 0.000 0.196 228 E C 2.123 178.833 176.600 0.183 0.000 0.998 228 E CA 1.251 57.855 56.400 0.341 0.000 0.806 228 E CB -0.375 29.453 29.700 0.213 0.000 0.738 228 E HN 0.683 nan 8.360 nan 0.000 0.459 229 A N 1.642 124.532 122.820 0.117 0.000 1.902 229 A HA -0.169 4.105 4.320 -0.077 0.000 0.217 229 A C 2.256 179.888 177.584 0.080 0.000 1.181 229 A CA 1.655 53.739 52.037 0.079 0.000 0.623 229 A CB -0.630 18.399 19.000 0.049 0.000 0.818 229 A HN 0.424 nan 8.150 nan 0.000 0.443 230 I N -4.393 116.228 120.570 0.085 0.000 3.854 230 I HA 0.213 4.337 4.170 -0.077 0.000 0.312 230 I C 0.623 176.802 176.117 0.103 0.000 1.273 230 I CA -0.118 61.228 61.300 0.078 0.000 1.298 230 I CB 0.063 38.094 38.000 0.051 0.000 1.071 230 I HN -0.018 nan 8.210 nan 0.000 0.428 231 S N 1.417 117.211 115.700 0.157 0.000 2.600 231 S HA 0.610 5.034 4.470 -0.077 0.000 0.265 231 S C 0.335 175.034 174.600 0.165 0.000 1.325 231 S CA 0.526 58.845 58.200 0.199 0.000 1.002 231 S CB 0.828 64.258 63.200 0.382 0.000 0.921 231 S HN 0.804 nan 8.310 nan 0.000 0.554 232 G N -0.054 108.839 108.800 0.155 0.000 2.841 232 G HA2 0.413 4.327 3.960 -0.077 0.000 0.684 232 G HA3 0.413 4.327 3.960 -0.077 0.000 0.684 232 G C -0.410 174.538 174.900 0.079 0.000 1.273 232 G CA -0.620 44.543 45.100 0.105 0.000 0.811 232 G HN 1.057 nan 8.290 nan 0.000 0.631 233 A N 1.019 123.875 122.820 0.059 0.000 2.613 233 A HA 0.440 4.714 4.320 -0.077 0.000 0.230 233 A C 0.486 178.091 177.584 0.036 0.000 1.051 233 A CA 1.630 53.693 52.037 0.043 0.000 0.754 233 A CB 0.450 19.463 19.000 0.021 0.000 0.979 233 A HN 1.544 nan 8.150 nan 0.000 0.510 234 D N 0.269 120.687 120.400 0.030 0.000 2.936 234 D HA 0.322 4.916 4.640 -0.077 0.000 0.238 234 D C 0.675 176.969 176.300 -0.009 0.000 1.248 234 D CA 0.118 54.126 54.000 0.013 0.000 0.903 234 D CB 1.715 42.535 40.800 0.034 0.000 1.544 234 D HN 0.560 nan 8.370 nan 0.000 0.543 235 V N 1.685 121.576 119.914 -0.038 0.000 3.078 235 V HA 0.030 4.104 4.120 -0.077 0.000 0.265 235 V C 0.911 176.950 176.094 -0.091 0.000 1.122 235 V CA 0.954 63.223 62.300 -0.051 0.000 1.141 235 V CB -0.469 31.322 31.823 -0.054 0.000 0.735 235 V HN 0.473 nan 8.190 nan 0.000 0.498 236 N N 0.677 119.281 118.700 -0.161 0.000 2.280 236 N HA 0.074 4.768 4.740 -0.077 0.000 0.192 236 N C 0.021 175.504 175.510 -0.045 0.000 1.109 236 N CA 0.536 53.406 53.050 -0.301 0.000 0.855 236 N CB 0.401 38.341 38.487 -0.911 0.000 0.974 236 N HN 0.602 nan 8.380 nan 0.000 0.482 237 D N 0.057 120.478 120.400 0.036 0.000 2.420 237 D HA 0.248 4.842 4.640 -0.077 0.000 0.255 237 D C 0.385 176.732 176.300 0.078 0.000 1.185 237 D CA -0.386 53.681 54.000 0.112 0.000 0.904 237 D CB 1.012 41.887 40.800 0.126 0.000 1.102 237 D HN -0.259 nan 8.370 nan 0.000 0.534 238 S N 1.338 117.088 115.700 0.084 0.000 2.420 238 S HA -0.178 4.246 4.470 -0.077 0.000 0.237 238 S C 1.876 176.530 174.600 0.090 0.000 1.023 238 S CA 1.911 60.156 58.200 0.075 0.000 0.991 238 S CB -0.096 63.151 63.200 0.078 0.000 0.792 238 S HN 0.772 nan 8.310 nan 0.000 0.488 239 T N 0.141 114.758 114.554 0.106 0.000 3.081 239 T HA 0.099 4.403 4.350 -0.077 0.000 0.255 239 T C 0.818 175.571 174.700 0.088 0.000 1.113 239 T CA 0.318 62.497 62.100 0.132 0.000 1.082 239 T CB -0.360 68.619 68.868 0.185 0.000 0.939 239 T HN 0.344 nan 8.240 nan 0.000 0.506 240 S N 1.687 117.420 115.700 0.054 0.000 2.533 240 S HA 0.588 5.012 4.470 -0.077 0.000 0.282 240 S C 0.395 175.050 174.600 0.091 0.000 1.304 240 S CA -0.676 57.553 58.200 0.049 0.000 1.063 240 S CB 0.512 63.742 63.200 0.050 0.000 0.881 240 S HN 0.674 nan 8.310 nan 0.000 0.493 241 A N 4.662 127.570 122.820 0.147 0.000 2.440 241 A HA 0.466 4.740 4.320 -0.077 0.000 0.251 241 A C -1.607 175.997 177.584 0.033 0.000 1.089 241 A CA -1.695 50.420 52.037 0.130 0.000 0.779 241 A CB -0.270 18.886 19.000 0.259 0.000 1.022 241 A HN 0.785 nan 8.150 nan 0.000 0.492 242 P HA 0.184 nan 4.420 nan 0.000 0.230 242 P C -0.812 176.431 177.300 -0.095 0.000 1.791 242 P CA 0.192 63.271 63.100 -0.035 0.000 1.020 242 P CB -0.130 31.555 31.700 -0.026 0.000 1.977 243 V N 2.476 122.322 119.914 -0.113 0.000 2.435 243 V HA 0.151 4.225 4.120 -0.077 0.000 0.290 243 V C 1.207 177.250 176.094 -0.086 0.000 1.030 243 V CA -0.159 62.035 62.300 -0.176 0.000 0.881 243 V CB 1.843 33.481 31.823 -0.308 0.000 0.983 243 V HN 0.231 nan 8.190 nan 0.000 0.445 244 D N 1.907 122.251 120.400 -0.092 0.000 2.146 244 D HA -0.042 4.552 4.640 -0.077 0.000 0.209 244 D C 0.692 176.942 176.300 -0.084 0.000 0.973 244 D CA 0.738 54.696 54.000 -0.069 0.000 0.860 244 D CB 0.141 40.903 40.800 -0.064 0.000 1.015 244 D HN 0.698 nan 8.370 nan 0.000 0.465 245 D N 1.067 121.405 120.400 -0.104 0.000 2.402 245 D HA -0.022 4.572 4.640 -0.077 0.000 0.268 245 D C 0.689 176.842 176.300 -0.245 0.000 1.294 245 D CA 0.103 54.015 54.000 -0.147 0.000 0.945 245 D CB 0.449 41.172 40.800 -0.128 0.000 1.112 245 D HN -0.088 nan 8.370 nan 0.000 0.517 246 V N 0.846 120.579 119.914 -0.301 0.000 3.085 246 V HA 0.292 4.366 4.120 -0.077 0.000 0.345 246 V C 0.194 175.862 176.094 -0.711 0.000 1.397 246 V CA -0.759 61.233 62.300 -0.513 0.000 1.165 246 V CB 0.192 31.924 31.823 -0.152 0.000 1.153 246 V HN 0.321 nan 8.190 nan 0.000 0.495 247 D N 0.643 120.706 120.400 -0.561 0.000 2.411 247 D HA 0.419 5.013 4.640 -0.077 0.000 0.225 247 D C 0.411 176.467 176.300 -0.407 0.000 1.156 247 D CA -0.324 53.461 54.000 -0.359 0.000 0.874 247 D CB 0.464 41.153 40.800 -0.184 0.000 1.034 247 D HN 0.342 nan 8.370 nan 0.000 0.502 248 F N 0.877 120.832 119.950 0.008 0.000 2.749 248 F HA 0.063 4.544 4.527 -0.076 0.000 0.300 248 F C 2.438 178.207 175.800 -0.052 0.000 1.103 248 F CA 0.172 58.185 58.000 0.021 0.000 1.342 248 F CB 0.341 39.357 39.000 0.026 0.000 1.098 248 F HN 0.357 nan 8.300 nan 0.000 0.586 249 T N -3.087 111.499 114.554 0.054 0.000 2.976 249 T HA -0.111 4.193 4.350 -0.077 0.000 0.257 249 T C 2.302 176.988 174.700 -0.024 0.000 1.051 249 T CA 0.820 62.910 62.100 -0.017 0.000 1.141 249 T CB -0.749 68.096 68.868 -0.038 0.000 0.881 249 T HN 0.241 nan 8.240 nan 0.000 0.461 250 S N 2.877 118.564 115.700 -0.023 0.000 2.426 250 S HA -0.367 4.057 4.470 -0.077 0.000 0.253 250 S C 1.788 176.374 174.600 -0.024 0.000 1.104 250 S CA 2.114 60.297 58.200 -0.029 0.000 1.158 250 S CB -0.977 62.204 63.200 -0.032 0.000 1.043 250 S HN 0.766 nan 8.310 nan 0.000 0.443 251 E N 0.448 120.648 120.200 -0.001 0.000 2.479 251 E HA 0.330 4.634 4.350 -0.077 0.000 0.193 251 E C 0.035 176.620 176.600 -0.025 0.000 1.049 251 E CA -0.254 56.146 56.400 0.000 0.000 0.870 251 E CB 0.049 29.768 29.700 0.032 0.000 0.944 251 E HN 0.613 nan 8.360 nan 0.000 0.492 252 I N 1.251 121.786 120.570 -0.058 0.000 2.668 252 I HA -0.061 4.063 4.170 -0.077 0.000 0.285 252 I C 1.336 177.254 176.117 -0.331 0.000 1.168 252 I CA 0.927 62.123 61.300 -0.173 0.000 1.424 252 I CB 0.590 38.461 38.000 -0.214 0.000 1.377 252 I HN 0.301 nan 8.210 nan 0.000 0.560 253 G N 5.358 113.910 108.800 -0.413 0.000 2.391 253 G HA2 -0.194 3.720 3.960 -0.077 0.000 0.204 253 G HA3 -0.194 3.720 3.960 -0.077 0.000 0.204 253 G C 0.386 175.254 174.900 -0.054 0.000 1.012 253 G CA -0.604 44.295 45.100 -0.333 0.000 0.651 253 G HN 0.508 nan 8.290 nan 0.000 0.494 254 K N 2.215 122.596 120.400 -0.033 0.000 2.336 254 K HA 0.325 4.599 4.320 -0.077 0.000 0.262 254 K C 0.573 177.206 176.600 0.054 0.000 0.992 254 K CA 0.424 56.720 56.287 0.015 0.000 0.927 254 K CB 0.453 32.959 32.500 0.010 0.000 0.956 254 K HN 0.641 nan 8.250 nan 0.000 0.495 255 D N 1.469 121.900 120.400 0.052 0.000 2.371 255 D HA 0.023 4.617 4.640 -0.077 0.000 0.242 255 D C 0.777 177.110 176.300 0.055 0.000 1.218 255 D CA -0.161 53.876 54.000 0.061 0.000 0.945 255 D CB 0.744 41.574 40.800 0.049 0.000 1.137 255 D HN 0.583 nan 8.370 nan 0.000 0.464 256 I N -3.836 116.769 120.570 0.058 0.000 4.050 256 I HA 0.118 4.242 4.170 -0.077 0.000 0.327 256 I C 0.246 176.393 176.117 0.051 0.000 1.473 256 I CA -0.978 60.353 61.300 0.051 0.000 1.124 256 I CB 0.069 38.099 38.000 0.049 0.000 1.129 256 I HN 0.134 nan 8.210 nan 0.000 0.428 257 K N 2.048 122.476 120.400 0.048 0.000 2.484 257 K HA 0.319 4.593 4.320 -0.077 0.000 0.280 257 K C 0.985 177.608 176.600 0.039 0.000 1.013 257 K CA 0.695 57.008 56.287 0.044 0.000 1.029 257 K CB 0.304 32.827 32.500 0.038 0.000 0.902 257 K HN 0.420 nan 8.250 nan 0.000 0.481 258 G N 1.790 110.614 108.800 0.040 0.000 2.241 258 G HA2 -0.288 3.626 3.960 -0.077 0.000 0.244 258 G HA3 -0.288 3.626 3.960 -0.077 0.000 0.244 258 G C -0.066 174.858 174.900 0.039 0.000 0.998 258 G CA 0.081 45.201 45.100 0.033 0.000 0.621 258 G HN 0.623 nan 8.290 nan 0.000 0.519 259 L N 2.194 123.448 121.223 0.052 0.000 2.597 259 L HA 0.453 4.747 4.340 -0.077 0.000 0.271 259 L C 0.673 177.601 176.870 0.097 0.000 1.157 259 L CA 0.219 55.099 54.840 0.067 0.000 0.928 259 L CB 0.047 42.145 42.059 0.064 0.000 1.216 259 L HN 0.215 nan 8.230 nan 0.000 0.481 260 K N 4.931 125.391 120.400 0.100 0.000 2.315 260 K HA 0.293 4.567 4.320 -0.077 0.000 0.291 260 K C -0.711 176.107 176.600 0.364 0.000 1.074 260 K CA -0.346 56.034 56.287 0.156 0.000 0.936 260 K CB 0.493 32.963 32.500 -0.049 0.000 1.049 260 K HN 0.420 nan 8.250 nan 0.000 0.471 261 V N 2.083 122.210 119.914 0.356 0.000 2.612 261 V HA 0.532 4.606 4.120 -0.077 0.000 0.301 261 V C -0.030 176.176 176.094 0.188 0.000 1.046 261 V CA -0.974 61.499 62.300 0.289 0.000 0.946 261 V CB 1.611 33.556 31.823 0.203 0.000 1.003 261 V HN 0.797 nan 8.190 nan 0.000 0.459 262 A N 4.747 127.513 122.820 -0.091 0.000 2.304 262 A HA 0.664 4.938 4.320 -0.077 0.000 0.314 262 A C -0.689 176.734 177.584 -0.269 0.000 1.187 262 A CA -0.440 51.295 52.037 -0.503 0.000 0.810 262 A CB 0.819 19.247 19.000 -0.954 0.000 1.183 262 A HN 0.770 nan 8.150 nan 0.000 0.487 263 L N 5.673 126.762 121.223 -0.224 0.000 2.352 263 L HA 0.314 4.608 4.340 -0.077 0.000 0.272 263 L C -2.130 174.590 176.870 -0.249 0.000 1.109 263 L CA -1.805 52.938 54.840 -0.162 0.000 0.952 263 L CB 1.301 43.312 42.059 -0.080 0.000 1.314 263 L HN 0.477 nan 8.230 nan 0.000 0.427 264 P HA 0.040 nan 4.420 nan 0.000 0.265 264 P C 0.325 177.417 177.300 -0.347 0.000 1.222 264 P CA -0.213 62.578 63.100 -0.515 0.000 0.767 264 P CB 0.520 31.615 31.700 -1.009 0.000 0.801 265 K N 3.475 123.734 120.400 -0.235 0.000 2.059 265 K HA -0.249 4.025 4.320 -0.077 0.000 0.212 265 K C 1.188 177.729 176.600 -0.097 0.000 1.050 265 K CA 1.707 57.912 56.287 -0.137 0.000 0.927 265 K CB -0.703 31.728 32.500 -0.114 0.000 0.714 265 K HN 0.175 nan 8.250 nan 0.000 0.447 266 E N 0.432 120.556 120.200 -0.128 0.000 2.187 266 E HA -0.190 4.114 4.350 -0.077 0.000 0.199 266 E C 1.618 178.312 176.600 0.156 0.000 1.004 266 E CA 1.277 57.662 56.400 -0.025 0.000 0.813 266 E CB -0.363 29.310 29.700 -0.045 0.000 0.736 266 E HN 0.448 nan 8.360 nan 0.000 0.468 267 Y N -1.138 119.098 120.300 -0.106 0.000 2.583 267 Y HA 0.080 4.584 4.550 -0.077 0.000 0.293 267 Y C 1.051 176.903 175.900 -0.080 0.000 1.157 267 Y CA 0.180 58.226 58.100 -0.090 0.000 1.315 267 Y CB 0.190 38.595 38.460 -0.092 0.000 1.021 267 Y HN 0.014 nan 8.280 nan 0.000 0.536 268 L N -1.209 120.059 121.223 0.075 0.000 3.267 268 L HA 0.398 4.692 4.340 -0.077 0.000 0.289 268 L C 1.295 178.162 176.870 -0.005 0.000 1.260 268 L CA -0.381 54.469 54.840 0.016 0.000 1.034 268 L CB -0.231 41.826 42.059 -0.003 0.000 1.413 268 L HN 0.035 nan 8.230 nan 0.000 0.594 269 G N -0.728 108.072 108.800 -0.001 0.000 2.481 269 G HA2 -0.002 3.912 3.960 -0.077 0.000 0.251 269 G HA3 -0.002 3.912 3.960 -0.077 0.000 0.251 269 G C 0.785 175.670 174.900 -0.025 0.000 1.492 269 G CA 0.106 45.194 45.100 -0.020 0.000 1.060 269 G HN 0.303 nan 8.290 nan 0.000 0.553 270 E N -0.749 119.432 120.200 -0.032 0.000 2.017 270 E HA -0.080 4.224 4.350 -0.077 0.000 0.193 270 E C 2.667 179.250 176.600 -0.028 0.000 0.997 270 E CA 1.217 57.599 56.400 -0.031 0.000 0.804 270 E CB -0.688 28.991 29.700 -0.035 0.000 0.757 270 E HN 0.474 nan 8.360 nan 0.000 0.448 271 G N 0.758 109.540 108.800 -0.030 0.000 2.507 271 G HA2 -0.242 3.672 3.960 -0.077 0.000 0.221 271 G HA3 -0.242 3.672 3.960 -0.077 0.000 0.221 271 G C 0.650 175.537 174.900 -0.022 0.000 1.119 271 G CA 0.922 46.006 45.100 -0.026 0.000 0.751 271 G HN 0.175 nan 8.290 nan 0.000 0.574 272 V N 1.627 121.526 119.914 -0.024 0.000 2.529 272 V HA 0.457 4.531 4.120 -0.077 0.000 0.292 272 V C 1.067 177.147 176.094 -0.025 0.000 1.028 272 V CA -0.599 61.686 62.300 -0.024 0.000 1.074 272 V CB 0.391 32.198 31.823 -0.026 0.000 0.958 272 V HN 0.507 nan 8.190 nan 0.000 0.481 273 A N 4.098 126.903 122.820 -0.024 0.000 2.366 273 A HA 0.180 4.454 4.320 -0.077 0.000 0.250 273 A C 1.178 178.743 177.584 -0.031 0.000 1.099 273 A CA -0.127 51.894 52.037 -0.027 0.000 0.794 273 A CB 0.062 19.045 19.000 -0.028 0.000 1.056 273 A HN 0.891 nan 8.150 nan 0.000 0.499 274 D N 0.095 120.476 120.400 -0.031 0.000 2.085 274 D HA -0.144 4.450 4.640 -0.077 0.000 0.199 274 D C 1.426 177.704 176.300 -0.038 0.000 0.981 274 D CA 1.828 55.809 54.000 -0.032 0.000 0.834 274 D CB -0.490 40.293 40.800 -0.028 0.000 0.992 274 D HN 0.749 nan 8.370 nan 0.000 0.457 275 D N 1.458 121.834 120.400 -0.041 0.000 2.116 275 D HA -0.158 4.436 4.640 -0.077 0.000 0.193 275 D C 2.187 178.452 176.300 -0.058 0.000 0.998 275 D CA 0.924 54.895 54.000 -0.049 0.000 0.836 275 D CB -0.901 39.868 40.800 -0.051 0.000 0.951 275 D HN 0.138 nan 8.370 nan 0.000 0.449 276 V N 0.885 120.764 119.914 -0.058 0.000 2.233 276 V HA -0.295 3.779 4.120 -0.077 0.000 0.247 276 V C 2.692 178.748 176.094 -0.063 0.000 1.050 276 V CA 2.168 64.429 62.300 -0.066 0.000 1.010 276 V CB -0.852 30.937 31.823 -0.056 0.000 0.637 276 V HN 0.263 nan 8.190 nan 0.000 0.444 277 K N 0.142 120.512 120.400 -0.050 0.000 2.032 277 K HA -0.347 3.927 4.320 -0.077 0.000 0.218 277 K C 2.257 178.829 176.600 -0.046 0.000 1.054 277 K CA 2.605 58.866 56.287 -0.044 0.000 0.941 277 K CB -0.371 32.108 32.500 -0.035 0.000 0.720 277 K HN 0.610 nan 8.250 nan 0.000 0.449 278 E N -0.211 119.962 120.200 -0.045 0.000 2.035 278 E HA -0.287 4.017 4.350 -0.077 0.000 0.204 278 E C 1.861 178.428 176.600 -0.055 0.000 1.025 278 E CA 1.617 57.990 56.400 -0.044 0.000 0.835 278 E CB -0.336 29.338 29.700 -0.043 0.000 0.764 278 E HN 0.460 nan 8.360 nan 0.000 0.457 279 A N 0.508 123.283 122.820 -0.074 0.000 1.915 279 A HA -0.254 4.020 4.320 -0.077 0.000 0.220 279 A C 2.452 179.979 177.584 -0.095 0.000 1.198 279 A CA 2.303 54.279 52.037 -0.101 0.000 0.647 279 A CB -1.033 17.891 19.000 -0.126 0.000 0.825 279 A HN 0.287 nan 8.150 nan 0.000 0.456 280 V N -0.552 119.307 119.914 -0.090 0.000 2.515 280 V HA -0.276 3.798 4.120 -0.077 0.000 0.250 280 V C 2.514 178.577 176.094 -0.052 0.000 1.058 280 V CA 2.099 64.343 62.300 -0.094 0.000 1.064 280 V CB -0.919 30.847 31.823 -0.094 0.000 0.675 280 V HN 0.648 nan 8.190 nan 0.000 0.461 281 Q N -0.150 119.628 119.800 -0.036 0.000 2.167 281 Q HA -0.146 4.148 4.340 -0.077 0.000 0.202 281 Q C 2.245 178.247 176.000 0.003 0.000 0.970 281 Q CA 1.263 57.058 55.803 -0.015 0.000 0.855 281 Q CB -0.185 28.543 28.738 -0.017 0.000 0.911 281 Q HN 0.620 nan 8.270 nan 0.000 0.438 282 N N 0.563 119.261 118.700 -0.003 0.000 2.080 282 N HA -0.131 4.563 4.740 -0.077 0.000 0.189 282 N C 1.764 177.317 175.510 0.071 0.000 1.036 282 N CA 1.325 54.385 53.050 0.018 0.000 0.846 282 N CB -0.320 38.162 38.487 -0.009 0.000 1.015 282 N HN 0.215 nan 8.380 nan 0.000 0.423 283 A N 1.333 124.206 122.820 0.088 0.000 1.896 283 A HA -0.194 4.080 4.320 -0.077 0.000 0.220 283 A C 2.543 180.235 177.584 0.179 0.000 1.206 283 A CA 2.166 54.331 52.037 0.214 0.000 0.647 283 A CB -1.132 17.854 19.000 -0.022 0.000 0.828 283 A HN 0.132 nan 8.150 nan 0.000 0.455 284 V N 0.331 120.298 119.914 0.088 0.000 2.250 284 V HA -0.337 3.737 4.120 -0.077 0.000 0.250 284 V C 2.586 178.744 176.094 0.106 0.000 1.060 284 V CA 2.426 64.781 62.300 0.091 0.000 1.030 284 V CB -0.951 30.901 31.823 0.049 0.000 0.643 284 V HN 0.589 nan 8.190 nan 0.000 0.445 285 E N 0.149 120.400 120.200 0.085 0.000 2.031 285 E HA -0.189 4.115 4.350 -0.077 0.000 0.193 285 E C 2.306 178.964 176.600 0.098 0.000 0.994 285 E CA 1.907 58.352 56.400 0.075 0.000 0.800 285 E CB -0.866 28.864 29.700 0.050 0.000 0.752 285 E HN 0.602 nan 8.360 nan 0.000 0.447 286 T N 1.733 116.363 114.554 0.127 0.000 2.918 286 T HA -0.149 4.155 4.350 -0.077 0.000 0.271 286 T C 1.874 176.673 174.700 0.166 0.000 1.104 286 T CA 0.774 62.948 62.100 0.123 0.000 1.114 286 T CB -0.133 68.815 68.868 0.134 0.000 0.855 286 T HN -0.031 nan 8.240 nan 0.000 0.518 287 L N 0.134 121.480 121.223 0.205 0.000 2.102 287 L HA 0.142 4.436 4.340 -0.077 0.000 0.202 287 L C 2.419 179.366 176.870 0.128 0.000 1.076 287 L CA 1.504 56.463 54.840 0.199 0.000 0.761 287 L CB -0.193 41.996 42.059 0.216 0.000 0.921 287 L HN 0.030 nan 8.230 nan 0.000 0.444 288 K N -0.844 119.619 120.400 0.105 0.000 2.148 288 K HA -0.120 4.154 4.320 -0.077 0.000 0.204 288 K C 2.278 178.917 176.600 0.065 0.000 1.050 288 K CA 1.341 57.675 56.287 0.079 0.000 0.942 288 K CB -0.230 32.309 32.500 0.065 0.000 0.724 288 K HN 0.373 nan 8.250 nan 0.000 0.446 289 S N 0.887 116.626 115.700 0.064 0.000 2.400 289 S HA -0.118 4.306 4.470 -0.077 0.000 0.232 289 S C 1.220 175.850 174.600 0.049 0.000 1.025 289 S CA 0.613 58.842 58.200 0.048 0.000 0.993 289 S CB -0.299 62.925 63.200 0.041 0.000 0.808 289 S HN 0.095 nan 8.310 nan 0.000 0.478 290 L N -0.119 121.141 121.223 0.063 0.000 2.777 290 L HA 0.455 4.749 4.340 -0.077 0.000 0.195 290 L C 2.317 179.224 176.870 0.061 0.000 1.190 290 L CA -0.000 54.877 54.840 0.063 0.000 0.933 290 L CB -0.169 41.938 42.059 0.080 0.000 1.758 290 L HN 0.302 nan 8.230 nan 0.000 0.515 291 G N -0.815 108.021 108.800 0.061 0.000 2.494 291 G HA2 0.078 3.992 3.960 -0.077 0.000 0.216 291 G HA3 0.078 3.992 3.960 -0.077 0.000 0.216 291 G C 0.641 175.577 174.900 0.061 0.000 1.140 291 G CA 0.445 45.578 45.100 0.055 0.000 0.801 291 G HN 0.668 nan 8.290 nan 0.000 0.536 292 A N 0.025 122.889 122.820 0.073 0.000 2.587 292 A HA 0.372 4.646 4.320 -0.077 0.000 0.233 292 A C 0.091 177.728 177.584 0.089 0.000 1.049 292 A CA 0.146 52.233 52.037 0.084 0.000 0.754 292 A CB 0.340 19.400 19.000 0.100 0.000 0.977 292 A HN 0.350 nan 8.150 nan 0.000 0.509 293 V N 4.183 124.154 119.914 0.095 0.000 2.348 293 V HA 0.297 4.371 4.120 -0.077 0.000 0.270 293 V C -0.113 176.065 176.094 0.141 0.000 1.037 293 V CA -0.326 62.034 62.300 0.099 0.000 0.872 293 V CB 1.106 32.977 31.823 0.081 0.000 1.002 293 V HN 0.587 nan 8.190 nan 0.000 0.464 294 V N 5.294 125.281 119.914 0.123 0.000 2.311 294 V HA 0.440 4.514 4.120 -0.077 0.000 0.275 294 V C 0.025 176.183 176.094 0.107 0.000 1.022 294 V CA -0.607 61.767 62.300 0.124 0.000 0.830 294 V CB 0.833 32.713 31.823 0.095 0.000 1.012 294 V HN 0.896 nan 8.190 nan 0.000 0.452 295 E N 2.735 123.025 120.200 0.149 0.000 2.195 295 E HA 0.424 4.728 4.350 -0.077 0.000 0.271 295 E C -0.502 176.092 176.600 -0.011 0.000 0.923 295 E CA -0.746 55.724 56.400 0.117 0.000 0.790 295 E CB 2.520 32.370 29.700 0.250 0.000 1.155 295 E HN 0.743 nan 8.360 nan 0.000 0.402 296 E N 2.502 122.682 120.200 -0.033 0.000 2.344 296 E HA 0.183 4.487 4.350 -0.077 0.000 0.270 296 E C -0.319 176.193 176.600 -0.148 0.000 1.021 296 E CA -0.444 55.894 56.400 -0.104 0.000 0.887 296 E CB 0.715 30.371 29.700 -0.073 0.000 0.997 296 E HN 0.372 nan 8.360 nan 0.000 0.429 297 V N 0.868 120.630 119.914 -0.253 0.000 3.624 297 V HA 0.747 4.821 4.120 -0.077 0.000 0.297 297 V C -0.412 175.528 176.094 -0.256 0.000 1.319 297 V CA -0.707 61.429 62.300 -0.273 0.000 0.990 297 V CB 1.471 33.025 31.823 -0.449 0.000 1.247 297 V HN 0.550 nan 8.190 nan 0.000 0.476 298 S N -0.547 114.989 115.700 -0.273 0.000 2.566 298 S HA 0.712 5.136 4.470 -0.077 0.000 0.273 298 S C -1.724 172.686 174.600 -0.316 0.000 1.157 298 S CA -0.351 57.691 58.200 -0.264 0.000 0.938 298 S CB 1.321 64.418 63.200 -0.173 0.000 1.087 298 S HN 0.749 nan 8.310 nan 0.000 0.474 299 L N 7.135 128.141 121.223 -0.362 0.000 2.556 299 L HA 0.469 4.763 4.340 -0.077 0.000 0.243 299 L C -1.487 175.240 176.870 -0.239 0.000 1.331 299 L CA -1.946 52.663 54.840 -0.385 0.000 0.927 299 L CB 1.182 42.887 42.059 -0.590 0.000 1.219 299 L HN 0.455 nan 8.230 nan 0.000 0.490 300 P HA -0.220 nan 4.420 nan 0.000 0.216 300 P C 0.640 177.893 177.300 -0.078 0.000 1.154 300 P CA 1.479 64.516 63.100 -0.104 0.000 0.865 300 P CB 0.391 32.056 31.700 -0.058 0.000 0.789 301 N N -1.268 117.424 118.700 -0.012 0.000 2.461 301 N HA -0.021 4.673 4.740 -0.077 0.000 0.188 301 N C 1.580 177.106 175.510 0.028 0.000 1.134 301 N CA 0.561 53.694 53.050 0.139 0.000 0.878 301 N CB -0.709 37.910 38.487 0.219 0.000 0.972 301 N HN 0.147 nan 8.380 nan 0.000 0.456 302 T N 1.873 116.391 114.554 -0.059 0.000 2.721 302 T HA -0.208 4.096 4.350 -0.077 0.000 0.268 302 T C 1.908 176.564 174.700 -0.073 0.000 1.038 302 T CA 1.456 63.552 62.100 -0.007 0.000 1.145 302 T CB -0.056 68.866 68.868 0.090 0.000 0.858 302 T HN 0.551 nan 8.240 nan 0.000 0.459 303 K N 0.364 120.610 120.400 -0.257 0.000 2.209 303 K HA -0.077 4.197 4.320 -0.077 0.000 0.204 303 K C 1.123 177.520 176.600 -0.338 0.000 1.048 303 K CA 1.411 57.480 56.287 -0.364 0.000 0.940 303 K CB -0.437 31.724 32.500 -0.564 0.000 0.729 303 K HN 0.331 nan 8.250 nan 0.000 0.451 304 F N 1.601 121.555 119.950 0.007 0.000 2.731 304 F HA 0.301 4.782 4.527 -0.077 0.000 0.304 304 F C 2.144 177.964 175.800 0.034 0.000 1.133 304 F CA -0.114 57.892 58.000 0.011 0.000 1.380 304 F CB -0.235 38.763 39.000 -0.003 0.000 1.079 304 F HN 0.135 nan 8.300 nan 0.000 0.550 305 G N 1.456 110.346 108.800 0.149 0.000 2.604 305 G HA2 -0.239 3.675 3.960 -0.077 0.000 0.216 305 G HA3 -0.239 3.675 3.960 -0.077 0.000 0.216 305 G C 1.803 176.805 174.900 0.170 0.000 1.265 305 G CA 1.091 46.272 45.100 0.136 0.000 0.804 305 G HN 0.306 nan 8.290 nan 0.000 0.579 306 I N 2.440 123.091 120.570 0.135 0.000 2.091 306 I HA -0.230 3.894 4.170 -0.077 0.000 0.240 306 I C 0.451 176.742 176.117 0.291 0.000 1.046 306 I CA 2.039 63.463 61.300 0.207 0.000 1.306 306 I CB -1.473 36.612 38.000 0.143 0.000 1.018 306 I HN 0.257 nan 8.210 nan 0.000 0.404 307 P HA -0.210 nan 4.420 nan 0.000 0.212 307 P C 1.795 179.192 177.300 0.161 0.000 1.178 307 P CA 2.812 65.998 63.100 0.143 0.000 0.915 307 P CB -0.254 31.521 31.700 0.125 0.000 0.788 308 S N -0.297 115.490 115.700 0.145 0.000 2.359 308 S HA -0.280 4.144 4.470 -0.077 0.000 0.223 308 S C 2.237 176.893 174.600 0.093 0.000 1.039 308 S CA 1.518 59.771 58.200 0.089 0.000 1.042 308 S CB -2.222 61.021 63.200 0.072 0.000 0.915 308 S HN 0.182 nan 8.310 nan 0.000 0.439 309 Y N 1.928 122.254 120.300 0.044 0.000 2.014 309 Y HA -0.353 4.160 4.550 -0.061 0.000 0.272 309 Y C 2.323 178.222 175.900 -0.001 0.000 1.164 309 Y CA 1.842 59.947 58.100 0.007 0.000 1.114 309 Y CB -1.380 37.093 38.460 0.022 0.000 0.961 309 Y HN 0.243 nan 8.280 nan 0.000 0.489 310 Y N 0.383 120.453 120.300 -0.382 0.000 2.096 310 Y HA -0.340 4.159 4.550 -0.085 0.000 0.278 310 Y C 2.364 178.057 175.900 -0.347 0.000 1.192 310 Y CA 2.634 60.429 58.100 -0.509 0.000 1.143 310 Y CB -0.740 37.574 38.460 -0.244 0.000 0.963 310 Y HN 0.129 nan 8.280 nan 0.000 0.505 311 V N 0.125 120.064 119.914 0.041 0.000 2.255 311 V HA -0.302 3.772 4.120 -0.077 0.000 0.243 311 V C 2.374 178.468 176.094 -0.001 0.000 1.038 311 V CA 2.033 64.383 62.300 0.082 0.000 1.008 311 V CB -0.724 31.191 31.823 0.152 0.000 0.645 311 V HN 0.407 nan 8.190 nan 0.000 0.449 312 I N 0.762 121.316 120.570 -0.028 0.000 2.151 312 I HA -0.327 3.797 4.170 -0.077 0.000 0.243 312 I C 2.700 178.761 176.117 -0.094 0.000 1.080 312 I CA 1.842 63.158 61.300 0.026 0.000 1.339 312 I CB -0.720 37.247 38.000 -0.055 0.000 1.039 312 I HN 0.338 nan 8.210 nan 0.000 0.409 313 A N 0.286 122.893 122.820 -0.356 0.000 1.877 313 A HA -0.185 4.089 4.320 -0.077 0.000 0.216 313 A C 2.513 179.898 177.584 -0.332 0.000 1.186 313 A CA 2.212 53.929 52.037 -0.534 0.000 0.620 313 A CB -0.769 17.624 19.000 -1.012 0.000 0.822 313 A HN 0.402 nan 8.150 nan 0.000 0.443 314 S N 0.202 115.701 115.700 -0.335 0.000 2.368 314 S HA -0.124 4.300 4.470 -0.077 0.000 0.225 314 S C 2.308 176.841 174.600 -0.112 0.000 1.030 314 S CA 1.424 59.503 58.200 -0.201 0.000 0.999 314 S CB -0.366 62.676 63.200 -0.265 0.000 0.844 314 S HN 0.621 nan 8.310 nan 0.000 0.459 315 S N 1.499 117.138 115.700 -0.100 0.000 2.351 315 S HA -0.164 4.260 4.470 -0.077 0.000 0.220 315 S C 1.925 176.419 174.600 -0.176 0.000 1.035 315 S CA 1.275 59.385 58.200 -0.150 0.000 1.031 315 S CB -0.410 62.665 63.200 -0.207 0.000 0.928 315 S HN 0.535 nan 8.310 nan 0.000 0.433 316 E N 0.984 121.104 120.200 -0.133 0.000 2.058 316 E HA -0.159 4.145 4.350 -0.077 0.000 0.194 316 E C 2.390 178.960 176.600 -0.050 0.000 0.997 316 E CA 1.022 57.365 56.400 -0.095 0.000 0.801 316 E CB -0.314 29.352 29.700 -0.057 0.000 0.746 316 E HN 0.481 nan 8.360 nan 0.000 0.450 317 A N 1.358 124.172 122.820 -0.009 0.000 1.859 317 A HA -0.320 3.954 4.320 -0.077 0.000 0.217 317 A C 2.306 179.863 177.584 -0.046 0.000 1.198 317 A CA 2.622 54.702 52.037 0.070 0.000 0.629 317 A CB -1.245 17.864 19.000 0.180 0.000 0.830 317 A HN 0.386 nan 8.150 nan 0.000 0.446 318 S N -0.770 114.879 115.700 -0.085 0.000 2.414 318 S HA -0.287 4.137 4.470 -0.077 0.000 0.241 318 S C 2.110 176.645 174.600 -0.108 0.000 1.079 318 S CA 2.634 60.764 58.200 -0.116 0.000 1.087 318 S CB -0.853 62.276 63.200 -0.119 0.000 0.927 318 S HN 0.686 nan 8.310 nan 0.000 0.456 319 S N 1.362 117.007 115.700 -0.092 0.000 2.371 319 S HA 0.096 4.520 4.470 -0.077 0.000 0.219 319 S C 1.802 176.370 174.600 -0.054 0.000 1.040 319 S CA 0.529 58.682 58.200 -0.079 0.000 0.958 319 S CB -0.706 62.446 63.200 -0.081 0.000 0.860 319 S HN 0.661 nan 8.310 nan 0.000 0.487 320 N N 1.221 119.906 118.700 -0.024 0.000 2.513 320 N HA -0.042 4.652 4.740 -0.077 0.000 0.187 320 N C 0.819 176.333 175.510 0.007 0.000 1.056 320 N CA 0.672 53.727 53.050 0.008 0.000 0.907 320 N CB -0.211 38.319 38.487 0.072 0.000 0.954 320 N HN 0.311 nan 8.380 nan 0.000 0.445 321 L N -0.299 120.913 121.223 -0.019 0.000 2.664 321 L HA 0.197 4.491 4.340 -0.077 0.000 0.233 321 L C 1.815 178.741 176.870 0.094 0.000 1.113 321 L CA 0.448 55.313 54.840 0.042 0.000 0.896 321 L CB 0.055 41.973 42.059 -0.235 0.000 1.163 321 L HN -0.098 nan 8.230 nan 0.000 0.497 322 S N 0.393 116.086 115.700 -0.012 0.000 2.419 322 S HA -0.197 4.227 4.470 -0.077 0.000 0.233 322 S C 1.912 176.499 174.600 -0.022 0.000 1.016 322 S CA 1.124 59.322 58.200 -0.003 0.000 0.974 322 S CB -0.361 62.801 63.200 -0.063 0.000 0.786 322 S HN 0.552 nan 8.310 nan 0.000 0.492 323 R N 0.605 121.014 120.500 -0.151 0.000 2.293 323 R HA -0.015 4.279 4.340 -0.077 0.000 0.219 323 R C -0.461 175.659 176.300 -0.299 0.000 1.091 323 R CA 0.705 56.662 56.100 -0.238 0.000 1.004 323 R CB -0.648 29.466 30.300 -0.310 0.000 0.865 323 R HN 0.251 nan 8.270 nan 0.000 0.469 324 F N 2.824 122.842 119.950 0.112 0.000 2.413 324 F HA 0.187 4.663 4.527 -0.084 0.000 0.359 324 F C -0.123 175.681 175.800 0.008 0.000 1.122 324 F CA -1.149 56.888 58.000 0.061 0.000 1.160 324 F CB 1.249 40.384 39.000 0.224 0.000 1.146 324 F HN 0.187 nan 8.300 nan 0.000 0.514 325 D N -0.663 119.769 120.400 0.054 0.000 2.615 325 D HA 0.188 4.782 4.640 -0.077 0.000 0.274 325 D C 1.323 177.558 176.300 -0.109 0.000 1.512 325 D CA 0.039 54.063 54.000 0.040 0.000 0.803 325 D CB -0.065 40.864 40.800 0.214 0.000 1.182 325 D HN 0.635 nan 8.370 nan 0.000 0.473 326 G N 1.052 109.787 108.800 -0.109 0.000 2.200 326 G HA2 -0.379 3.535 3.960 -0.077 0.000 0.267 326 G HA3 -0.379 3.535 3.960 -0.077 0.000 0.267 326 G C 0.953 175.831 174.900 -0.037 0.000 0.993 326 G CA 0.970 46.025 45.100 -0.074 0.000 0.701 326 G HN 0.495 nan 8.290 nan 0.000 0.524 327 I N -1.221 119.266 120.570 -0.138 0.000 2.584 327 I HA 0.044 4.168 4.170 -0.077 0.000 0.255 327 I C 2.714 178.771 176.117 -0.100 0.000 1.145 327 I CA 1.205 62.444 61.300 -0.101 0.000 1.462 327 I CB -0.160 37.767 38.000 -0.121 0.000 1.102 327 I HN 0.180 nan 8.210 nan 0.000 0.433 328 R N -0.568 119.826 120.500 -0.176 0.000 2.344 328 R HA 0.185 4.479 4.340 -0.077 0.000 0.209 328 R C -0.832 175.564 176.300 0.159 0.000 0.886 328 R CA 0.154 56.242 56.100 -0.019 0.000 1.040 328 R CB 0.755 31.086 30.300 0.052 0.000 1.114 328 R HN 0.324 nan 8.270 nan 0.000 0.547 329 Y N -3.308 117.068 120.300 0.127 0.000 2.717 329 Y HA 0.512 5.015 4.550 -0.079 0.000 0.345 329 Y C -0.155 175.850 175.900 0.175 0.000 1.187 329 Y CA -0.970 57.249 58.100 0.197 0.000 1.128 329 Y CB 0.298 38.920 38.460 0.270 0.000 1.360 329 Y HN 0.129 nan 8.280 nan 0.000 0.467 330 G N 0.522 109.583 108.800 0.435 0.000 2.482 330 G HA2 -0.141 3.773 3.960 -0.077 0.000 0.214 330 G HA3 -0.141 3.773 3.960 -0.077 0.000 0.214 330 G C -1.641 173.387 174.900 0.214 0.000 1.271 330 G CA -0.374 44.921 45.100 0.325 0.000 0.944 330 G HN 1.463 nan 8.290 nan 0.000 0.568 331 Y N 2.083 122.413 120.300 0.050 0.000 2.402 331 Y HA 0.600 5.103 4.550 -0.078 0.000 0.333 331 Y C 0.419 176.319 175.900 0.001 0.000 1.076 331 Y CA 0.297 58.399 58.100 0.003 0.000 1.299 331 Y CB 0.544 38.946 38.460 -0.097 0.000 1.197 331 Y HN 0.814 nan 8.280 nan 0.000 0.517 332 H N 3.943 122.567 119.070 -0.743 0.000 2.587 332 H HA 0.325 4.835 4.556 -0.076 0.000 0.325 332 H C -0.613 174.276 175.328 -0.732 0.000 1.012 332 H CA -0.458 55.260 56.048 -0.550 0.000 1.213 332 H CB 0.974 30.545 29.762 -0.317 0.000 1.431 332 H HN 0.617 nan 8.280 nan 0.000 0.492 333 S N 4.308 119.518 115.700 -0.816 0.000 2.498 333 S HA 0.005 4.429 4.470 -0.077 0.000 0.281 333 S C 1.466 175.833 174.600 -0.389 0.000 1.265 333 S CA -0.211 57.706 58.200 -0.471 0.000 1.071 333 S CB 0.264 63.329 63.200 -0.225 0.000 0.894 333 S HN 0.888 nan 8.310 nan 0.000 0.491 334 K N 3.509 123.791 120.400 -0.196 0.000 2.025 334 K HA -0.063 4.212 4.320 -0.077 0.000 0.207 334 K C 0.713 177.226 176.600 -0.146 0.000 1.049 334 K CA 1.368 57.596 56.287 -0.099 0.000 0.933 334 K CB -0.101 32.368 32.500 -0.052 0.000 0.714 334 K HN 0.658 nan 8.250 nan 0.000 0.438 335 E N 0.999 121.108 120.200 -0.152 0.000 2.565 335 E HA -0.032 4.272 4.350 -0.077 0.000 0.212 335 E C -0.294 176.075 176.600 -0.385 0.000 1.341 335 E CA 0.203 56.473 56.400 -0.218 0.000 1.236 335 E CB -0.159 29.478 29.700 -0.104 0.000 1.246 335 E HN 0.278 nan 8.360 nan 0.000 0.446 336 A N 1.310 123.904 122.820 -0.378 0.000 3.152 336 A HA -0.109 4.165 4.320 -0.077 0.000 0.280 336 A C 0.355 177.742 177.584 -0.329 0.000 2.009 336 A CA 0.176 52.021 52.037 -0.320 0.000 1.494 336 A CB -0.439 18.460 19.000 -0.168 0.000 0.941 336 A HN 0.366 nan 8.150 nan 0.000 0.601 337 H N 0.618 119.675 119.070 -0.022 0.000 2.439 337 H HA 0.049 4.559 4.556 -0.077 0.000 0.299 337 H C 1.555 176.877 175.328 -0.010 0.000 1.033 337 H CA 1.235 57.276 56.048 -0.011 0.000 1.348 337 H CB 0.001 29.760 29.762 -0.005 0.000 1.449 337 H HN 0.742 nan 8.280 nan 0.000 0.544 338 S N 0.604 116.361 115.700 0.094 0.000 2.718 338 S HA 0.206 4.630 4.470 -0.077 0.000 0.292 338 S C 1.159 175.769 174.600 0.018 0.000 1.125 338 S CA -0.748 57.486 58.200 0.057 0.000 1.013 338 S CB 1.358 64.593 63.200 0.058 0.000 1.192 338 S HN 0.101 nan 8.310 nan 0.000 0.535 339 L N 0.474 121.715 121.223 0.030 0.000 2.168 339 L HA 0.191 4.485 4.340 -0.077 0.000 0.203 339 L C 2.412 179.329 176.870 0.080 0.000 1.078 339 L CA 1.914 56.767 54.840 0.022 0.000 0.780 339 L CB -1.431 40.666 42.059 0.063 0.000 0.939 339 L HN 1.082 nan 8.230 nan 0.000 0.451 340 E N 0.278 120.544 120.200 0.111 0.000 2.049 340 E HA -0.290 4.014 4.350 -0.077 0.000 0.198 340 E C 1.863 178.529 176.600 0.109 0.000 1.007 340 E CA 1.994 58.478 56.400 0.141 0.000 0.809 340 E CB -0.025 29.724 29.700 0.081 0.000 0.749 340 E HN 0.516 nan 8.360 nan 0.000 0.450 341 E N 0.128 120.355 120.200 0.045 0.000 2.049 341 E HA -0.244 4.060 4.350 -0.077 0.000 0.198 341 E C 2.238 178.807 176.600 -0.051 0.000 1.007 341 E CA 1.243 57.646 56.400 0.004 0.000 0.809 341 E CB -0.282 29.410 29.700 -0.013 0.000 0.749 341 E HN 0.235 nan 8.360 nan 0.000 0.450 342 L N 0.439 121.588 121.223 -0.123 0.000 2.064 342 L HA -0.264 4.030 4.340 -0.077 0.000 0.216 342 L C 1.946 178.659 176.870 -0.262 0.000 1.077 342 L CA 1.876 56.550 54.840 -0.276 0.000 0.766 342 L CB -0.655 41.194 42.059 -0.350 0.000 0.890 342 L HN 0.135 nan 8.230 nan 0.000 0.435 343 Y N 0.006 120.260 120.300 -0.076 0.000 2.138 343 Y HA -0.110 4.401 4.550 -0.065 0.000 0.286 343 Y C 2.552 178.424 175.900 -0.048 0.000 1.115 343 Y CA 1.679 59.745 58.100 -0.058 0.000 1.105 343 Y CB -0.616 37.821 38.460 -0.038 0.000 1.004 343 Y HN 0.098 nan 8.280 nan 0.000 0.494 344 K N -0.389 120.102 120.400 0.151 0.000 2.074 344 K HA -0.243 4.031 4.320 -0.077 0.000 0.209 344 K C 2.094 178.719 176.600 0.041 0.000 1.048 344 K CA 2.071 58.406 56.287 0.080 0.000 0.926 344 K CB -0.367 32.171 32.500 0.065 0.000 0.713 344 K HN 0.365 nan 8.250 nan 0.000 0.444 345 M N -0.075 119.530 119.600 0.008 0.000 2.287 345 M HA -0.081 4.353 4.480 -0.077 0.000 0.266 345 M C 2.298 178.601 176.300 0.005 0.000 1.079 345 M CA 1.021 56.318 55.300 -0.005 0.000 1.146 345 M CB 0.084 32.667 32.600 -0.029 0.000 1.374 345 M HN 0.002 nan 8.290 nan 0.000 0.435 346 S N 0.324 116.004 115.700 -0.034 0.000 2.368 346 S HA -0.116 4.308 4.470 -0.077 0.000 0.225 346 S C 1.851 176.425 174.600 -0.045 0.000 1.030 346 S CA 1.300 59.517 58.200 0.028 0.000 0.999 346 S CB -0.180 62.950 63.200 -0.117 0.000 0.844 346 S HN 0.398 nan 8.310 nan 0.000 0.459 347 R N 0.678 121.109 120.500 -0.115 0.000 2.057 347 R HA 0.090 4.384 4.340 -0.077 0.000 0.229 347 R C 2.568 178.745 176.300 -0.204 0.000 1.136 347 R CA 1.456 57.385 56.100 -0.284 0.000 0.952 347 R CB -0.531 29.770 30.300 0.002 0.000 0.848 347 R HN 0.178 nan 8.270 nan 0.000 0.430 348 S N 0.558 116.236 115.700 -0.037 0.000 2.469 348 S HA -0.118 4.306 4.470 -0.077 0.000 0.238 348 S C 1.515 176.064 174.600 -0.086 0.000 0.998 348 S CA 1.085 59.286 58.200 0.003 0.000 0.957 348 S CB -0.030 63.193 63.200 0.040 0.000 0.764 348 S HN 0.320 nan 8.310 nan 0.000 0.514 349 E N -0.200 119.900 120.200 -0.167 0.000 2.276 349 E HA 0.079 4.383 4.350 -0.077 0.000 0.193 349 E C 2.044 178.277 176.600 -0.612 0.000 0.983 349 E CA 0.446 56.658 56.400 -0.312 0.000 0.861 349 E CB 0.020 29.603 29.700 -0.194 0.000 0.817 349 E HN 0.488 nan 8.360 nan 0.000 0.485 350 G N -0.045 108.392 108.800 -0.605 0.000 2.545 350 G HA2 0.003 3.917 3.960 -0.077 0.000 0.212 350 G HA3 0.003 3.917 3.960 -0.077 0.000 0.212 350 G C 0.187 174.817 174.900 -0.450 0.000 1.144 350 G CA -0.190 44.502 45.100 -0.679 0.000 0.813 350 G HN -0.029 nan 8.290 nan 0.000 0.531 351 F N 1.237 121.075 119.950 -0.187 0.000 2.379 351 F HA 0.633 5.117 4.527 -0.072 0.000 0.332 351 F C 1.026 176.752 175.800 -0.123 0.000 1.096 351 F CA -1.566 56.357 58.000 -0.130 0.000 1.105 351 F CB 1.023 39.960 39.000 -0.104 0.000 1.189 351 F HN 0.049 nan 8.300 nan 0.000 0.515 352 G N 1.835 110.713 108.800 0.129 0.000 2.562 352 G HA2 0.232 4.146 3.960 -0.077 0.000 0.275 352 G HA3 0.232 4.146 3.960 -0.077 0.000 0.275 352 G C 0.726 175.663 174.900 0.061 0.000 1.196 352 G CA -0.586 44.544 45.100 0.050 0.000 0.908 352 G HN 0.664 nan 8.290 nan 0.000 0.524 353 K N -0.448 119.977 120.400 0.041 0.000 2.015 353 K HA -0.225 4.049 4.320 -0.077 0.000 0.220 353 K C 2.301 178.928 176.600 0.045 0.000 1.055 353 K CA 2.125 58.434 56.287 0.038 0.000 0.951 353 K CB -0.161 32.351 32.500 0.020 0.000 0.725 353 K HN 0.575 nan 8.250 nan 0.000 0.449 354 E N 1.057 121.284 120.200 0.044 0.000 2.048 354 E HA -0.200 4.104 4.350 -0.077 0.000 0.202 354 E C 1.852 178.472 176.600 0.034 0.000 1.021 354 E CA 1.835 58.271 56.400 0.060 0.000 0.825 354 E CB -0.433 29.302 29.700 0.059 0.000 0.756 354 E HN 0.112 nan 8.360 nan 0.000 0.454 355 V N 0.927 120.831 119.914 -0.017 0.000 2.380 355 V HA -0.295 3.779 4.120 -0.077 0.000 0.251 355 V C 2.296 178.301 176.094 -0.149 0.000 1.063 355 V CA 2.424 64.641 62.300 -0.139 0.000 1.055 355 V CB -0.535 31.163 31.823 -0.208 0.000 0.657 355 V HN 0.290 nan 8.190 nan 0.000 0.455 356 K N -0.532 119.859 120.400 -0.015 0.000 2.228 356 K HA -0.034 4.240 4.320 -0.077 0.000 0.202 356 K C 2.356 179.098 176.600 0.236 0.000 1.051 356 K CA 0.637 56.987 56.287 0.104 0.000 0.960 356 K CB -0.150 32.473 32.500 0.205 0.000 0.743 356 K HN 0.447 nan 8.250 nan 0.000 0.458 357 R N 0.759 121.345 120.500 0.144 0.000 2.066 357 R HA -0.025 4.269 4.340 -0.077 0.000 0.232 357 R C 2.258 178.670 176.300 0.187 0.000 1.131 357 R CA 0.860 57.052 56.100 0.154 0.000 0.955 357 R CB -0.270 30.106 30.300 0.127 0.000 0.851 357 R HN 0.121 nan 8.270 nan 0.000 0.432 358 R N 1.031 121.591 120.500 0.100 0.000 2.112 358 R HA -0.155 4.139 4.340 -0.077 0.000 0.242 358 R C 2.349 178.653 176.300 0.007 0.000 1.137 358 R CA 1.565 57.671 56.100 0.010 0.000 0.944 358 R CB -0.866 29.389 30.300 -0.075 0.000 0.857 358 R HN 0.332 nan 8.270 nan 0.000 0.435 359 I N -0.359 120.200 120.570 -0.019 0.000 2.286 359 I HA -0.248 3.876 4.170 -0.077 0.000 0.248 359 I C 2.212 178.306 176.117 -0.038 0.000 1.115 359 I CA 1.153 62.408 61.300 -0.076 0.000 1.392 359 I CB -0.434 37.472 38.000 -0.157 0.000 1.065 359 I HN -0.043 nan 8.210 nan 0.000 0.418 360 F N 0.586 120.523 119.950 -0.023 0.000 2.026 360 F HA -0.251 4.251 4.527 -0.041 0.000 0.296 360 F C 2.385 178.204 175.800 0.032 0.000 1.133 360 F CA 1.620 59.624 58.000 0.006 0.000 1.188 360 F CB -0.493 38.508 39.000 0.000 0.000 0.968 360 F HN -0.030 nan 8.300 nan 0.000 0.476 361 L N 0.042 121.410 121.223 0.243 0.000 2.187 361 L HA -0.136 4.158 4.340 -0.077 0.000 0.213 361 L C 2.134 179.089 176.870 0.143 0.000 1.100 361 L CA 2.064 56.999 54.840 0.158 0.000 0.765 361 L CB -1.554 40.625 42.059 0.201 0.000 0.904 361 L HN 0.307 nan 8.230 nan 0.000 0.437 362 G N -1.541 107.301 108.800 0.070 0.000 2.408 362 G HA2 -0.179 3.735 3.960 -0.077 0.000 0.215 362 G HA3 -0.179 3.735 3.960 -0.077 0.000 0.215 362 G C 1.427 176.312 174.900 -0.024 0.000 1.156 362 G CA 0.824 45.923 45.100 -0.002 0.000 0.793 362 G HN 0.370 nan 8.290 nan 0.000 0.535 363 T N 0.465 115.004 114.554 -0.025 0.000 3.023 363 T HA 0.027 4.331 4.350 -0.077 0.000 0.266 363 T C 1.746 176.439 174.700 -0.010 0.000 1.093 363 T CA 0.479 62.544 62.100 -0.059 0.000 1.129 363 T CB -0.119 68.675 68.868 -0.124 0.000 0.899 363 T HN 0.270 nan 8.240 nan 0.000 0.491 364 F N 2.405 122.305 119.950 -0.083 0.000 2.098 364 F HA 0.185 4.656 4.527 -0.094 0.000 0.294 364 F C 2.386 178.116 175.800 -0.117 0.000 1.107 364 F CA 0.956 58.889 58.000 -0.112 0.000 1.234 364 F CB -0.678 38.205 39.000 -0.195 0.000 1.002 364 F HN 0.109 nan 8.300 nan 0.000 0.472 365 A N 0.571 123.467 122.820 0.128 0.000 2.024 365 A HA -0.122 4.152 4.320 -0.077 0.000 0.220 365 A C 2.160 179.731 177.584 -0.021 0.000 1.164 365 A CA 1.926 54.011 52.037 0.080 0.000 0.643 365 A CB -1.118 18.011 19.000 0.214 0.000 0.806 365 A HN 0.551 nan 8.150 nan 0.000 0.451 366 L N 0.135 121.309 121.223 -0.080 0.000 2.416 366 L HA 0.043 4.337 4.340 -0.077 0.000 0.216 366 L C 1.323 178.230 176.870 0.061 0.000 1.098 366 L CA 0.348 55.156 54.840 -0.054 0.000 0.840 366 L CB -0.211 41.762 42.059 -0.144 0.000 0.981 366 L HN 0.429 nan 8.230 nan 0.000 0.462 367 S N -0.238 115.432 115.700 -0.051 0.000 2.558 367 S HA -0.021 4.403 4.470 -0.077 0.000 0.288 367 S C 0.521 175.103 174.600 -0.030 0.000 1.318 367 S CA -0.513 57.654 58.200 -0.055 0.000 1.056 367 S CB 0.812 63.946 63.200 -0.110 0.000 0.853 367 S HN 0.154 nan 8.310 nan 0.000 0.505 368 S N 2.641 118.311 115.700 -0.050 0.000 2.626 368 S HA 0.391 4.815 4.470 -0.077 0.000 0.303 368 S C 1.577 176.061 174.600 -0.194 0.000 1.256 368 S CA 0.959 59.108 58.200 -0.086 0.000 1.069 368 S CB -0.909 62.236 63.200 -0.092 0.000 0.807 368 S HN 2.008 nan 8.310 nan 0.000 0.500 369 G N 4.358 113.047 108.800 -0.185 0.000 2.345 369 G HA2 -0.265 3.649 3.960 -0.077 0.000 0.218 369 G HA3 -0.265 3.649 3.960 -0.077 0.000 0.218 369 G C 0.528 175.226 174.900 -0.336 0.000 1.058 369 G CA 0.446 45.341 45.100 -0.342 0.000 0.632 369 G HN 0.720 nan 8.290 nan 0.000 0.508 370 Y N -0.435 119.817 120.300 -0.080 0.000 2.458 370 Y HA 0.377 4.866 4.550 -0.103 0.000 0.254 370 Y C 2.187 178.164 175.900 0.130 0.000 1.120 370 Y CA 0.109 58.175 58.100 -0.057 0.000 1.282 370 Y CB -0.495 37.585 38.460 -0.634 0.000 1.109 370 Y HN 0.365 nan 8.280 nan 0.000 0.526 371 Y N 1.877 122.240 120.300 0.104 0.000 2.014 371 Y HA -0.369 4.124 4.550 -0.095 0.000 0.272 371 Y C 2.009 178.030 175.900 0.201 0.000 1.164 371 Y CA 2.204 60.390 58.100 0.144 0.000 1.114 371 Y CB -0.507 37.995 38.460 0.069 0.000 0.961 371 Y HN 0.122 nan 8.280 nan 0.000 0.489 372 D N -0.166 120.533 120.400 0.497 0.000 2.149 372 D HA -0.208 4.386 4.640 -0.077 0.000 0.198 372 D C 2.124 178.527 176.300 0.171 0.000 0.990 372 D CA 1.560 55.751 54.000 0.317 0.000 0.839 372 D CB -0.363 40.565 40.800 0.213 0.000 0.948 372 D HN 0.518 nan 8.370 nan 0.000 0.460 373 A N -0.469 122.483 122.820 0.220 0.000 2.066 373 A HA -0.093 4.181 4.320 -0.077 0.000 0.218 373 A C 1.312 178.845 177.584 -0.084 0.000 1.157 373 A CA 0.985 53.083 52.037 0.102 0.000 0.670 373 A CB -0.163 18.970 19.000 0.221 0.000 0.804 373 A HN 0.203 nan 8.150 nan 0.000 0.453 374 Y N -3.713 116.648 120.300 0.102 0.000 2.891 374 Y HA 0.182 4.703 4.550 -0.049 0.000 0.228 374 Y C 2.106 178.013 175.900 0.012 0.000 1.000 374 Y CA 0.284 58.436 58.100 0.087 0.000 1.491 374 Y CB -0.962 37.610 38.460 0.185 0.000 1.394 374 Y HN 0.209 nan 8.280 nan 0.000 0.477 375 Y N 1.716 122.006 120.300 -0.017 0.000 2.034 375 Y HA -0.289 4.242 4.550 -0.031 0.000 0.269 375 Y C 2.604 178.367 175.900 -0.228 0.000 1.125 375 Y CA 2.296 60.259 58.100 -0.228 0.000 1.097 375 Y CB -0.719 37.408 38.460 -0.554 0.000 0.978 375 Y HN 0.068 nan 8.280 nan 0.000 0.480 376 K N 0.709 120.876 120.400 -0.388 0.000 2.013 376 K HA -0.357 3.917 4.320 -0.077 0.000 0.225 376 K C 2.198 178.675 176.600 -0.204 0.000 1.056 376 K CA 2.511 58.658 56.287 -0.233 0.000 0.971 376 K CB -0.664 31.895 32.500 0.099 0.000 0.731 376 K HN 0.214 nan 8.250 nan 0.000 0.450 377 K N 0.326 120.657 120.400 -0.115 0.000 2.071 377 K HA -0.213 4.061 4.320 -0.077 0.000 0.217 377 K C 2.003 178.503 176.600 -0.166 0.000 1.054 377 K CA 2.570 58.782 56.287 -0.126 0.000 0.937 377 K CB -0.972 31.449 32.500 -0.132 0.000 0.719 377 K HN 0.309 nan 8.250 nan 0.000 0.454 378 S N 0.564 116.155 115.700 -0.181 0.000 2.353 378 S HA -0.209 4.215 4.470 -0.077 0.000 0.222 378 S C 1.922 176.396 174.600 -0.211 0.000 1.035 378 S CA 1.579 59.676 58.200 -0.171 0.000 1.025 378 S CB -0.414 62.705 63.200 -0.135 0.000 0.902 378 S HN 0.428 nan 8.310 nan 0.000 0.440 379 Q N 0.781 120.375 119.800 -0.344 0.000 2.173 379 Q HA -0.204 4.090 4.340 -0.077 0.000 0.208 379 Q C 2.184 178.080 176.000 -0.173 0.000 0.989 379 Q CA 1.357 56.975 55.803 -0.309 0.000 0.872 379 Q CB -0.238 28.246 28.738 -0.423 0.000 0.909 379 Q HN 0.516 nan 8.270 nan 0.000 0.420 380 K N -0.101 120.206 120.400 -0.154 0.000 2.001 380 K HA -0.101 4.173 4.320 -0.077 0.000 0.208 380 K C 2.120 178.661 176.600 -0.099 0.000 1.048 380 K CA 1.293 57.515 56.287 -0.107 0.000 0.932 380 K CB -0.178 32.260 32.500 -0.103 0.000 0.715 380 K HN 0.004 nan 8.250 nan 0.000 0.437 381 V N 1.840 121.680 119.914 -0.124 0.000 2.370 381 V HA -0.304 3.770 4.120 -0.077 0.000 0.252 381 V C 2.427 178.497 176.094 -0.039 0.000 1.068 381 V CA 1.861 64.091 62.300 -0.116 0.000 1.061 381 V CB -0.584 31.154 31.823 -0.140 0.000 0.656 381 V HN 0.342 nan 8.190 nan 0.000 0.455 382 R N -0.353 120.121 120.500 -0.042 0.000 2.081 382 R HA -0.174 4.120 4.340 -0.077 0.000 0.235 382 R C 2.375 178.680 176.300 0.009 0.000 1.131 382 R CA 2.051 58.147 56.100 -0.006 0.000 0.960 382 R CB -0.475 29.800 30.300 -0.041 0.000 0.856 382 R HN 0.529 nan 8.270 nan 0.000 0.436 383 T N 1.687 116.231 114.554 -0.017 0.000 2.720 383 T HA -0.137 4.167 4.350 -0.077 0.000 0.268 383 T C 1.738 176.450 174.700 0.020 0.000 1.037 383 T CA 1.552 63.652 62.100 -0.001 0.000 1.144 383 T CB -0.130 68.727 68.868 -0.019 0.000 0.864 383 T HN 0.214 nan 8.240 nan 0.000 0.444 384 L N 0.225 121.452 121.223 0.007 0.000 2.131 384 L HA -0.002 4.292 4.340 -0.077 0.000 0.210 384 L C 2.359 179.258 176.870 0.047 0.000 1.092 384 L CA 1.097 55.947 54.840 0.017 0.000 0.759 384 L CB -0.625 41.432 42.059 -0.003 0.000 0.903 384 L HN 0.299 nan 8.230 nan 0.000 0.435 385 I N -0.216 120.399 120.570 0.075 0.000 2.546 385 I HA -0.224 3.900 4.170 -0.077 0.000 0.255 385 I C 2.619 178.851 176.117 0.193 0.000 1.163 385 I CA 1.017 62.384 61.300 0.112 0.000 1.457 385 I CB -0.214 37.876 38.000 0.150 0.000 1.092 385 I HN 0.250 nan 8.210 nan 0.000 0.434 386 K N 1.036 121.544 120.400 0.180 0.000 2.167 386 K HA -0.107 4.167 4.320 -0.077 0.000 0.203 386 K C 1.807 178.535 176.600 0.213 0.000 1.052 386 K CA 0.953 57.386 56.287 0.242 0.000 0.956 386 K CB 0.130 32.716 32.500 0.143 0.000 0.735 386 K HN 0.239 nan 8.250 nan 0.000 0.451 387 N N 1.761 120.530 118.700 0.114 0.000 2.120 387 N HA -0.154 4.540 4.740 -0.077 0.000 0.188 387 N C 1.172 176.697 175.510 0.025 0.000 1.024 387 N CA 1.374 54.467 53.050 0.073 0.000 0.852 387 N CB -0.531 37.979 38.487 0.038 0.000 1.003 387 N HN 0.199 nan 8.380 nan 0.000 0.424 388 D N -0.020 120.354 120.400 -0.044 0.000 2.172 388 D HA -0.128 4.466 4.640 -0.077 0.000 0.196 388 D C 1.705 177.825 176.300 -0.301 0.000 0.999 388 D CA 0.941 54.819 54.000 -0.204 0.000 0.856 388 D CB -0.281 40.331 40.800 -0.313 0.000 0.934 388 D HN 0.267 nan 8.370 nan 0.000 0.453 389 F N 0.567 120.461 119.950 -0.093 0.000 2.094 389 F HA -0.067 4.413 4.527 -0.078 0.000 0.291 389 F C 2.301 178.033 175.800 -0.113 0.000 1.109 389 F CA 0.582 58.456 58.000 -0.211 0.000 1.221 389 F CB -0.163 38.836 39.000 -0.003 0.000 1.014 389 F HN -0.202 nan 8.300 nan 0.000 0.473 390 D N 0.837 121.420 120.400 0.304 0.000 2.177 390 D HA -0.225 4.369 4.640 -0.077 0.000 0.189 390 D C 2.026 178.440 176.300 0.189 0.000 1.002 390 D CA 1.679 55.848 54.000 0.281 0.000 0.845 390 D CB -0.491 40.424 40.800 0.191 0.000 0.960 390 D HN 0.179 nan 8.370 nan 0.000 0.447 391 K N 0.217 120.672 120.400 0.092 0.000 2.001 391 K HA -0.177 4.097 4.320 -0.077 0.000 0.223 391 K C 2.266 178.905 176.600 0.065 0.000 1.055 391 K CA 1.455 57.777 56.287 0.058 0.000 0.965 391 K CB -0.789 31.715 32.500 0.007 0.000 0.730 391 K HN 0.009 nan 8.250 nan 0.000 0.449 392 V N 1.054 120.947 119.914 -0.036 0.000 2.317 392 V HA -0.258 3.816 4.120 -0.077 0.000 0.251 392 V C 2.101 178.271 176.094 0.128 0.000 1.065 392 V CA 1.869 64.139 62.300 -0.051 0.000 1.049 392 V CB -0.642 30.976 31.823 -0.343 0.000 0.651 392 V HN 0.212 nan 8.190 nan 0.000 0.450 393 F N 0.238 120.309 119.950 0.202 0.000 2.641 393 F HA -0.039 4.442 4.527 -0.078 0.000 0.298 393 F C 2.210 178.098 175.800 0.146 0.000 1.146 393 F CA 0.717 58.833 58.000 0.194 0.000 1.464 393 F CB -0.694 38.405 39.000 0.166 0.000 1.101 393 F HN 0.295 nan 8.300 nan 0.000 0.585 394 E N -0.430 119.936 120.200 0.277 0.000 2.285 394 E HA -0.088 4.216 4.350 -0.077 0.000 0.194 394 E C 1.313 177.983 176.600 0.117 0.000 0.997 394 E CA 0.667 57.169 56.400 0.169 0.000 0.845 394 E CB 0.020 29.793 29.700 0.121 0.000 0.782 394 E HN 0.293 nan 8.360 nan 0.000 0.491 395 N N -1.067 117.718 118.700 0.142 0.000 2.171 395 N HA 0.086 4.780 4.740 -0.077 0.000 0.212 395 N C -0.738 174.553 175.510 -0.364 0.000 1.184 395 N CA 0.264 53.271 53.050 -0.072 0.000 0.888 395 N CB 0.807 39.251 38.487 -0.072 0.000 1.038 395 N HN 0.037 nan 8.380 nan 0.000 0.517 396 Y N -0.309 120.077 120.300 0.144 0.000 2.705 396 Y HA 0.374 4.878 4.550 -0.076 0.000 0.332 396 Y C 0.824 176.871 175.900 0.246 0.000 1.157 396 Y CA -0.960 57.241 58.100 0.168 0.000 1.091 396 Y CB 1.225 39.770 38.460 0.142 0.000 1.301 396 Y HN -0.259 nan 8.280 nan 0.000 0.488 397 D N -0.409 120.225 120.400 0.390 0.000 2.470 397 D HA 0.165 4.759 4.640 -0.077 0.000 0.238 397 D C -0.400 176.081 176.300 0.303 0.000 1.054 397 D CA 0.934 55.092 54.000 0.265 0.000 0.896 397 D CB 1.442 42.335 40.800 0.154 0.000 1.118 397 D HN 0.250 nan 8.370 nan 0.000 0.497 398 V N -1.978 118.177 119.914 0.403 0.000 3.232 398 V HA 0.628 4.702 4.120 -0.077 0.000 0.303 398 V C -1.114 175.228 176.094 0.413 0.000 1.311 398 V CA -0.904 61.648 62.300 0.420 0.000 1.061 398 V CB 2.609 34.581 31.823 0.249 0.000 1.085 398 V HN -0.250 nan 8.190 nan 0.000 0.447 399 V N 1.569 121.728 119.914 0.408 0.000 2.604 399 V HA 0.784 4.858 4.120 -0.077 0.000 0.305 399 V C -0.255 176.012 176.094 0.287 0.000 1.043 399 V CA -0.405 62.051 62.300 0.261 0.000 0.888 399 V CB 1.654 33.639 31.823 0.270 0.000 0.995 399 V HN 0.976 nan 8.190 nan 0.000 0.429 400 V N 3.472 123.499 119.914 0.190 0.000 3.046 400 V HA 1.085 5.159 4.120 -0.077 0.000 0.316 400 V C 0.211 176.367 176.094 0.104 0.000 1.104 400 V CA 0.512 62.882 62.300 0.117 0.000 1.006 400 V CB 2.106 34.008 31.823 0.132 0.000 1.058 400 V HN 1.226 nan 8.190 nan 0.000 0.440 401 G N 3.637 112.432 108.800 -0.008 0.000 2.316 401 G HA2 0.371 4.285 3.960 -0.077 0.000 0.296 401 G HA3 0.371 4.285 3.960 -0.077 0.000 0.296 401 G C -3.443 171.387 174.900 -0.117 0.000 1.399 401 G CA -0.500 44.631 45.100 0.051 0.000 0.833 401 G HN 0.648 nan 8.290 nan 0.000 0.565 402 P HA 0.231 nan 4.420 nan 0.000 0.272 402 P C 0.504 177.697 177.300 -0.178 0.000 1.223 402 P CA 0.182 63.192 63.100 -0.150 0.000 0.784 402 P CB 1.448 33.086 31.700 -0.103 0.000 0.923 403 T N 0.191 114.649 114.554 -0.161 0.000 2.937 403 T HA 0.155 4.459 4.350 -0.077 0.000 0.260 403 T C 0.853 175.488 174.700 -0.107 0.000 1.051 403 T CA 1.172 63.184 62.100 -0.147 0.000 1.141 403 T CB -0.077 68.719 68.868 -0.119 0.000 0.879 403 T HN 0.650 nan 8.240 nan 0.000 0.459 404 A N 0.725 123.517 122.820 -0.046 0.000 2.435 404 A HA 0.673 4.947 4.320 -0.077 0.000 0.304 404 A C -2.168 175.429 177.584 0.021 0.000 1.064 404 A CA -1.640 50.412 52.037 0.026 0.000 0.727 404 A CB 1.309 20.429 19.000 0.200 0.000 1.284 404 A HN -0.051 nan 8.150 nan 0.000 0.415 405 P HA -0.077 nan 4.420 nan 0.000 0.216 405 P C 0.830 178.140 177.300 0.016 0.000 1.150 405 P CA 2.284 65.389 63.100 0.009 0.000 0.837 405 P CB 0.102 31.812 31.700 0.018 0.000 0.786 406 T N -5.720 108.867 114.554 0.056 0.000 2.693 406 T HA 0.534 4.838 4.350 -0.077 0.000 0.278 406 T C -0.186 174.489 174.700 -0.042 0.000 0.994 406 T CA -0.620 61.485 62.100 0.009 0.000 1.033 406 T CB 1.052 69.932 68.868 0.020 0.000 1.342 406 T HN -0.026 nan 8.240 nan 0.000 0.538 407 T N -0.855 113.617 114.554 -0.138 0.000 2.934 407 T HA 0.689 4.993 4.350 -0.077 0.000 0.283 407 T C 0.751 175.102 174.700 -0.582 0.000 1.005 407 T CA -0.355 61.578 62.100 -0.279 0.000 1.041 407 T CB 0.429 69.175 68.868 -0.204 0.000 1.042 407 T HN 1.237 nan 8.240 nan 0.000 0.505 408 A N 1.861 124.039 122.820 -1.070 0.000 2.632 408 A HA 0.406 4.680 4.320 -0.077 0.000 0.229 408 A C 0.201 177.409 177.584 -0.627 0.000 1.047 408 A CA -0.042 51.060 52.037 -1.558 0.000 0.754 408 A CB -0.897 17.604 19.000 -0.832 0.000 0.969 408 A HN 0.948 nan 8.150 nan 0.000 0.509 409 F N 0.221 119.962 119.950 -0.348 0.000 2.518 409 F HA 0.737 5.217 4.527 -0.077 0.000 0.338 409 F C 0.080 175.857 175.800 -0.039 0.000 1.065 409 F CA -1.868 56.057 58.000 -0.124 0.000 1.012 409 F CB 0.354 39.328 39.000 -0.043 0.000 1.297 409 F HN 0.451 nan 8.300 nan 0.000 0.489 410 N N 0.285 119.157 118.700 0.286 0.000 2.483 410 N HA 0.383 5.077 4.740 -0.077 0.000 0.269 410 N C -0.831 174.836 175.510 0.262 0.000 1.209 410 N CA -0.497 52.662 53.050 0.180 0.000 0.969 410 N CB 0.605 39.164 38.487 0.121 0.000 1.173 410 N HN 0.564 nan 8.380 nan 0.000 0.475 411 L N 0.450 121.762 121.223 0.149 0.000 2.416 411 L HA 0.221 4.515 4.340 -0.077 0.000 0.272 411 L C 1.617 178.565 176.870 0.130 0.000 1.161 411 L CA 0.114 55.041 54.840 0.145 0.000 0.845 411 L CB 0.178 42.291 42.059 0.089 0.000 1.119 411 L HN 0.838 nan 8.230 nan 0.000 0.464 412 G N 1.061 109.936 108.800 0.125 0.000 2.189 412 G HA2 -0.326 3.588 3.960 -0.077 0.000 0.267 412 G HA3 -0.326 3.588 3.960 -0.077 0.000 0.267 412 G C 0.903 175.835 174.900 0.054 0.000 0.975 412 G CA 0.725 45.869 45.100 0.074 0.000 0.644 412 G HN 0.772 nan 8.290 nan 0.000 0.537 413 E N 0.649 120.900 120.200 0.085 0.000 2.006 413 E HA -0.074 4.230 4.350 -0.077 0.000 0.192 413 E C 2.014 178.572 176.600 -0.071 0.000 0.993 413 E CA 1.386 57.799 56.400 0.023 0.000 0.808 413 E CB -0.107 29.633 29.700 0.066 0.000 0.764 413 E HN 0.750 nan 8.360 nan 0.000 0.449 414 E N -0.142 119.954 120.200 -0.174 0.000 2.558 414 E HA 0.061 4.365 4.350 -0.077 0.000 0.205 414 E C 1.421 177.915 176.600 -0.177 0.000 1.006 414 E CA -0.205 56.038 56.400 -0.261 0.000 0.961 414 E CB 0.322 29.710 29.700 -0.521 0.000 1.044 414 E HN 0.199 nan 8.360 nan 0.000 0.465 415 I N 1.730 122.262 120.570 -0.063 0.000 2.353 415 I HA -0.125 3.999 4.170 -0.077 0.000 0.248 415 I C 0.499 176.590 176.117 -0.043 0.000 1.119 415 I CA 1.254 62.542 61.300 -0.020 0.000 1.417 415 I CB 0.237 38.260 38.000 0.038 0.000 1.078 415 I HN -0.105 nan 8.210 nan 0.000 0.421 416 D N 1.343 121.716 120.400 -0.044 0.000 3.072 416 D HA 0.190 4.784 4.640 -0.077 0.000 0.250 416 D C -0.772 175.494 176.300 -0.056 0.000 1.304 416 D CA 0.317 54.293 54.000 -0.040 0.000 0.861 416 D CB -0.327 40.458 40.800 -0.025 0.000 1.062 416 D HN 0.246 nan 8.370 nan 0.000 0.481 417 D N -0.089 120.262 120.400 -0.082 0.000 2.333 417 D HA 0.048 4.642 4.640 -0.077 0.000 0.225 417 D C -1.951 174.268 176.300 -0.135 0.000 1.345 417 D CA -1.274 52.672 54.000 -0.090 0.000 0.971 417 D CB 1.897 42.640 40.800 -0.094 0.000 1.451 417 D HN -0.111 nan 8.370 nan 0.000 0.561 418 P HA -0.183 nan 4.420 nan 0.000 0.210 418 P C 1.847 178.962 177.300 -0.308 0.000 1.185 418 P CA 0.512 63.506 63.100 -0.177 0.000 0.924 418 P CB 0.436 32.171 31.700 0.057 0.000 0.786 419 L N 0.037 121.286 121.223 0.043 0.000 1.997 419 L HA -0.223 4.071 4.340 -0.077 0.000 0.227 419 L C 2.936 179.848 176.870 0.070 0.000 1.087 419 L CA 3.242 58.203 54.840 0.202 0.000 0.797 419 L CB -2.967 39.142 42.059 0.084 0.000 0.902 419 L HN 0.230 nan 8.230 nan 0.000 0.441 420 T N -2.247 112.272 114.554 -0.057 0.000 2.597 420 T HA -0.395 3.909 4.350 -0.077 0.000 0.267 420 T C 1.854 176.470 174.700 -0.140 0.000 1.053 420 T CA 2.164 64.210 62.100 -0.090 0.000 1.165 420 T CB -0.692 68.096 68.868 -0.134 0.000 0.863 420 T HN 0.214 nan 8.240 nan 0.000 0.427 421 M N 1.114 120.550 119.600 -0.273 0.000 2.146 421 M HA -0.181 4.253 4.480 -0.077 0.000 0.256 421 M C 1.789 178.024 176.300 -0.108 0.000 1.075 421 M CA 1.738 56.874 55.300 -0.275 0.000 1.082 421 M CB -0.766 31.628 32.600 -0.344 0.000 1.355 421 M HN 0.460 nan 8.290 nan 0.000 0.402 422 Y N -0.459 119.887 120.300 0.078 0.000 2.439 422 Y HA 0.195 4.702 4.550 -0.072 0.000 0.292 422 Y C 2.362 178.303 175.900 0.069 0.000 1.130 422 Y CA 0.751 58.928 58.100 0.128 0.000 1.254 422 Y CB -1.410 37.175 38.460 0.210 0.000 1.000 422 Y HN 0.367 nan 8.280 nan 0.000 0.554 423 A N 0.266 123.185 122.820 0.165 0.000 2.225 423 A HA -0.135 4.139 4.320 -0.077 0.000 0.215 423 A C 1.759 179.380 177.584 0.063 0.000 1.164 423 A CA 1.216 53.305 52.037 0.088 0.000 0.710 423 A CB -0.564 18.459 19.000 0.038 0.000 0.780 423 A HN 0.444 nan 8.150 nan 0.000 0.473 424 N N 0.334 119.085 118.700 0.086 0.000 2.422 424 N HA -0.047 4.647 4.740 -0.077 0.000 0.181 424 N C -0.105 175.426 175.510 0.035 0.000 1.080 424 N CA 0.646 53.758 53.050 0.104 0.000 0.893 424 N CB 0.058 38.676 38.487 0.219 0.000 0.973 424 N HN 0.417 nan 8.380 nan 0.000 0.456 425 D N 0.815 121.221 120.400 0.010 0.000 2.325 425 D HA 0.008 4.602 4.640 -0.077 0.000 0.225 425 D C 1.851 178.095 176.300 -0.094 0.000 1.096 425 D CA -0.200 53.753 54.000 -0.079 0.000 0.844 425 D CB 0.244 40.950 40.800 -0.156 0.000 0.925 425 D HN 0.142 nan 8.370 nan 0.000 0.513 426 L N 0.029 121.219 121.223 -0.054 0.000 2.129 426 L HA -0.163 4.131 4.340 -0.077 0.000 0.212 426 L C 1.555 178.344 176.870 -0.135 0.000 1.087 426 L CA 1.757 56.557 54.840 -0.067 0.000 0.757 426 L CB -0.210 41.819 42.059 -0.051 0.000 0.896 426 L HN 0.019 nan 8.230 nan 0.000 0.434 427 L N -1.455 119.658 121.223 -0.184 0.000 2.554 427 L HA 0.092 4.386 4.340 -0.077 0.000 0.225 427 L C 1.974 178.677 176.870 -0.278 0.000 1.104 427 L CA 0.777 55.420 54.840 -0.329 0.000 0.866 427 L CB -0.570 41.280 42.059 -0.348 0.000 1.047 427 L HN 0.414 nan 8.230 nan 0.000 0.468 428 T N -5.041 109.404 114.554 -0.183 0.000 3.042 428 T HA -0.078 4.226 4.350 -0.077 0.000 0.245 428 T C 1.969 176.603 174.700 -0.111 0.000 1.029 428 T CA 0.845 62.859 62.100 -0.144 0.000 1.120 428 T CB -0.512 68.269 68.868 -0.144 0.000 0.917 428 T HN 0.291 nan 8.240 nan 0.000 0.467 429 T N 1.710 116.179 114.554 -0.142 0.000 2.620 429 T HA -0.133 4.171 4.350 -0.077 0.000 0.267 429 T C -0.514 174.198 174.700 0.021 0.000 1.044 429 T CA 1.688 63.721 62.100 -0.112 0.000 1.161 429 T CB -2.170 66.640 68.868 -0.097 0.000 0.862 429 T HN 0.297 nan 8.240 nan 0.000 0.438 430 P HA -0.068 nan 4.420 nan 0.000 0.217 430 P C 1.870 179.314 177.300 0.241 0.000 1.151 430 P CA 0.813 64.049 63.100 0.227 0.000 0.849 430 P CB -0.367 31.521 31.700 0.313 0.000 0.787 431 V N -0.126 119.861 119.914 0.121 0.000 2.220 431 V HA -0.323 3.751 4.120 -0.077 0.000 0.246 431 V C 1.998 178.075 176.094 -0.028 0.000 1.049 431 V CA 2.522 64.814 62.300 -0.014 0.000 1.003 431 V CB -1.618 30.181 31.823 -0.041 0.000 0.634 431 V HN 0.091 nan 8.190 nan 0.000 0.444 432 N N 0.374 119.071 118.700 -0.005 0.000 2.061 432 N HA -0.168 4.526 4.740 -0.077 0.000 0.193 432 N C 1.568 177.079 175.510 0.000 0.000 1.030 432 N CA 1.221 54.275 53.050 0.006 0.000 0.856 432 N CB -0.514 37.989 38.487 0.026 0.000 1.023 432 N HN 0.221 nan 8.380 nan 0.000 0.424 433 L N 0.463 121.708 121.223 0.037 0.000 2.079 433 L HA -0.061 4.233 4.340 -0.077 0.000 0.210 433 L C 1.942 178.821 176.870 0.015 0.000 1.081 433 L CA 1.407 56.267 54.840 0.033 0.000 0.752 433 L CB -1.689 40.421 42.059 0.084 0.000 0.896 433 L HN 0.204 nan 8.230 nan 0.000 0.433 434 A N -1.261 121.581 122.820 0.036 0.000 2.251 434 A HA 0.365 4.639 4.320 -0.077 0.000 0.209 434 A C 1.752 179.301 177.584 -0.058 0.000 1.187 434 A CA 0.683 52.732 52.037 0.020 0.000 0.823 434 A CB -0.583 18.441 19.000 0.041 0.000 0.846 434 A HN 0.520 nan 8.150 nan 0.000 0.486 435 G N -0.664 108.090 108.800 -0.076 0.000 2.233 435 G HA2 -0.258 3.656 3.960 -0.077 0.000 0.270 435 G HA3 -0.258 3.656 3.960 -0.077 0.000 0.270 435 G C 0.150 174.995 174.900 -0.091 0.000 1.011 435 G CA 0.749 45.806 45.100 -0.071 0.000 0.762 435 G HN 0.478 nan 8.290 nan 0.000 0.511 436 L N 0.888 122.022 121.223 -0.147 0.000 2.439 436 L HA 0.508 4.802 4.340 -0.077 0.000 0.259 436 L C -1.524 175.243 176.870 -0.172 0.000 1.129 436 L CA -2.255 52.461 54.840 -0.207 0.000 0.803 436 L CB 1.161 43.023 42.059 -0.328 0.000 1.161 436 L HN -0.032 nan 8.230 nan 0.000 0.462 437 P HA 0.238 nan 4.420 nan 0.000 0.293 437 P C -0.868 176.364 177.300 -0.113 0.000 1.300 437 P CA -0.230 62.779 63.100 -0.151 0.000 0.792 437 P CB 1.579 33.175 31.700 -0.173 0.000 0.925 438 G N 3.228 111.970 108.800 -0.095 0.000 2.524 438 G HA2 0.658 4.572 3.960 -0.077 0.000 0.310 438 G HA3 0.658 4.572 3.960 -0.077 0.000 0.310 438 G C -1.578 173.278 174.900 -0.073 0.000 1.279 438 G CA -0.755 44.309 45.100 -0.060 0.000 0.974 438 G HN 0.579 nan 8.290 nan 0.000 0.484 439 I N 0.575 121.122 120.570 -0.038 0.000 2.647 439 I HA 0.700 4.824 4.170 -0.077 0.000 0.295 439 I C -0.625 175.485 176.117 -0.011 0.000 1.078 439 I CA -0.777 60.500 61.300 -0.038 0.000 1.048 439 I CB 2.345 40.304 38.000 -0.068 0.000 1.239 439 I HN 0.513 nan 8.210 nan 0.000 0.421 440 S N 6.142 121.838 115.700 -0.007 0.000 2.482 440 S HA 0.847 5.271 4.470 -0.077 0.000 0.303 440 S C -1.175 173.448 174.600 0.039 0.000 1.091 440 S CA -0.451 57.733 58.200 -0.027 0.000 1.057 440 S CB 1.434 64.612 63.200 -0.037 0.000 1.031 440 S HN 0.621 nan 8.310 nan 0.000 0.485 441 V N 2.153 122.079 119.914 0.020 0.000 2.932 441 V HA 0.787 4.861 4.120 -0.077 0.000 0.307 441 V C -2.928 173.210 176.094 0.074 0.000 1.147 441 V CA -2.438 59.924 62.300 0.103 0.000 0.951 441 V CB 1.809 33.752 31.823 0.201 0.000 1.031 441 V HN 0.736 nan 8.190 nan 0.000 0.426 442 P HA 0.209 nan 4.420 nan 0.000 0.268 442 P C 0.416 177.929 177.300 0.355 0.000 1.205 442 P CA 0.200 63.421 63.100 0.202 0.000 0.771 442 P CB 1.140 32.977 31.700 0.229 0.000 0.858 443 C N 0.840 120.241 119.300 0.168 0.000 3.911 443 C HA 0.755 5.169 4.460 -0.077 0.000 0.318 443 C C 0.548 175.175 174.990 -0.604 0.000 1.643 443 C CA 0.099 59.106 59.018 -0.018 0.000 1.845 443 C CB -0.180 27.433 27.740 -0.213 0.000 2.981 443 C HN 0.744 nan 8.230 nan 0.000 0.656 444 G N 0.113 108.665 108.800 -0.412 0.000 2.321 444 G HA2 0.479 4.393 3.960 -0.077 0.000 0.298 444 G HA3 0.479 4.393 3.960 -0.077 0.000 0.298 444 G C -2.389 172.451 174.900 -0.100 0.000 1.385 444 G CA -0.499 44.351 45.100 -0.416 0.000 0.856 444 G HN 0.327 nan 8.290 nan 0.000 0.584 445 Q N -1.055 118.699 119.800 -0.076 0.000 2.458 445 Q HA 0.779 5.073 4.340 -0.077 0.000 0.282 445 Q C -0.995 174.957 176.000 -0.080 0.000 1.106 445 Q CA -0.999 54.758 55.803 -0.077 0.000 0.814 445 Q CB 2.494 31.212 28.738 -0.033 0.000 1.425 445 Q HN 0.725 nan 8.270 nan 0.000 0.437 446 S N 1.111 116.757 115.700 -0.089 0.000 2.649 446 S HA 0.268 4.692 4.470 -0.077 0.000 0.274 446 S C -0.971 173.590 174.600 -0.065 0.000 1.176 446 S CA -0.501 57.656 58.200 -0.072 0.000 0.988 446 S CB 0.321 63.473 63.200 -0.080 0.000 1.071 446 S HN 0.758 nan 8.310 nan 0.000 0.478 447 N N 3.011 121.686 118.700 -0.043 0.000 2.714 447 N HA -0.212 4.482 4.740 -0.077 0.000 0.250 447 N C 0.952 176.446 175.510 -0.027 0.000 1.117 447 N CA 1.779 54.810 53.050 -0.032 0.000 0.719 447 N CB -1.609 36.856 38.487 -0.036 0.000 1.081 447 N HN 1.709 nan 8.380 nan 0.000 0.557 448 G N -0.860 107.924 108.800 -0.027 0.000 2.205 448 G HA2 -0.371 3.543 3.960 -0.077 0.000 0.261 448 G HA3 -0.371 3.543 3.960 -0.077 0.000 0.261 448 G C 0.053 174.913 174.900 -0.067 0.000 0.980 448 G CA 0.545 45.642 45.100 -0.004 0.000 0.632 448 G HN 0.546 nan 8.290 nan 0.000 0.533 449 R N 1.836 122.264 120.500 -0.120 0.000 2.221 449 R HA 0.406 4.700 4.340 -0.077 0.000 0.327 449 R C -2.170 173.962 176.300 -0.279 0.000 1.033 449 R CA -1.651 54.323 56.100 -0.210 0.000 0.887 449 R CB 1.355 31.553 30.300 -0.169 0.000 1.057 449 R HN 0.220 nan 8.270 nan 0.000 0.455 450 P HA 0.023 nan 4.420 nan 0.000 0.270 450 P C -0.320 176.871 177.300 -0.181 0.000 1.227 450 P CA 0.283 63.183 63.100 -0.333 0.000 0.788 450 P CB 0.945 32.367 31.700 -0.463 0.000 0.926 451 I N -0.568 119.932 120.570 -0.115 0.000 2.785 451 I HA 0.520 4.644 4.170 -0.077 0.000 0.302 451 I C 0.544 176.626 176.117 -0.059 0.000 1.069 451 I CA -0.894 60.355 61.300 -0.085 0.000 1.045 451 I CB 2.447 40.384 38.000 -0.105 0.000 1.236 451 I HN 0.335 nan 8.210 nan 0.000 0.429 452 G N 4.180 112.947 108.800 -0.055 0.000 2.478 452 G HA2 0.596 4.510 3.960 -0.077 0.000 0.317 452 G HA3 0.596 4.510 3.960 -0.077 0.000 0.317 452 G C -1.527 173.277 174.900 -0.159 0.000 1.259 452 G CA -0.392 44.664 45.100 -0.074 0.000 0.933 452 G HN 0.349 nan 8.290 nan 0.000 0.478 453 L N 1.326 122.407 121.223 -0.237 0.000 2.312 453 L HA 0.601 4.895 4.340 -0.077 0.000 0.281 453 L C 0.100 176.661 176.870 -0.514 0.000 1.070 453 L CA -0.462 54.127 54.840 -0.419 0.000 0.805 453 L CB 1.690 43.390 42.059 -0.599 0.000 1.174 453 L HN 0.564 nan 8.230 nan 0.000 0.434 454 Q N 3.146 122.599 119.800 -0.580 0.000 2.365 454 Q HA 0.520 4.814 4.340 -0.077 0.000 0.269 454 Q C -1.957 173.657 176.000 -0.643 0.000 1.061 454 Q CA -0.667 54.836 55.803 -0.500 0.000 0.816 454 Q CB 1.675 30.265 28.738 -0.246 0.000 1.325 454 Q HN 0.588 nan 8.270 nan 0.000 0.446 455 F N 3.492 123.435 119.950 -0.011 0.000 2.507 455 F HA 0.492 4.973 4.527 -0.077 0.000 0.328 455 F C -0.429 175.388 175.800 0.029 0.000 1.136 455 F CA -0.629 57.385 58.000 0.024 0.000 0.930 455 F CB 1.282 40.283 39.000 0.002 0.000 1.166 455 F HN 0.363 nan 8.300 nan 0.000 0.436 456 I N 3.334 124.067 120.570 0.272 0.000 2.359 456 I HA 0.508 4.632 4.170 -0.077 0.000 0.284 456 I C 0.620 176.895 176.117 0.262 0.000 1.018 456 I CA -0.388 61.031 61.300 0.199 0.000 1.173 456 I CB 1.039 39.185 38.000 0.243 0.000 1.326 456 I HN 0.709 nan 8.210 nan 0.000 0.462 457 G N 5.200 114.046 108.800 0.077 0.000 2.531 457 G HA2 0.468 4.382 3.960 -0.077 0.000 0.313 457 G HA3 0.468 4.382 3.960 -0.077 0.000 0.313 457 G C -0.272 174.391 174.900 -0.395 0.000 1.238 457 G CA -0.711 44.354 45.100 -0.058 0.000 0.994 457 G HN 0.484 nan 8.290 nan 0.000 0.493 458 K N 0.654 120.623 120.400 -0.719 0.000 2.187 458 K HA 0.198 4.472 4.320 -0.077 0.000 0.247 458 K C -2.174 174.206 176.600 -0.367 0.000 1.019 458 K CA -1.050 54.723 56.287 -0.857 0.000 0.893 458 K CB 0.363 32.470 32.500 -0.656 0.000 1.025 458 K HN 0.272 nan 8.250 nan 0.000 0.500 459 P HA -0.050 nan 4.420 nan 0.000 0.268 459 P C -0.386 176.895 177.300 -0.032 0.000 1.204 459 P CA 0.295 63.267 63.100 -0.213 0.000 0.768 459 P CB 0.125 31.758 31.700 -0.111 0.000 0.842 460 F N -0.289 119.668 119.950 0.012 0.000 2.825 460 F HA -0.240 4.241 4.527 -0.076 0.000 0.358 460 F C 0.877 176.733 175.800 0.094 0.000 0.639 460 F CA 1.625 59.668 58.000 0.073 0.000 1.153 460 F CB -2.364 36.675 39.000 0.064 0.000 1.610 460 F HN 0.307 nan 8.300 nan 0.000 0.305 461 D N 0.584 121.061 120.400 0.128 0.000 3.134 461 D HA 0.242 4.836 4.640 -0.077 0.000 0.248 461 D C 1.253 177.611 176.300 0.096 0.000 1.273 461 D CA 0.288 54.349 54.000 0.102 0.000 0.904 461 D CB 0.043 40.844 40.800 0.002 0.000 1.089 461 D HN 0.350 nan 8.370 nan 0.000 0.478 462 E N 0.149 120.460 120.200 0.185 0.000 2.208 462 E HA -0.155 4.149 4.350 -0.077 0.000 0.193 462 E C 1.957 178.722 176.600 0.275 0.000 0.988 462 E CA 0.735 57.195 56.400 0.101 0.000 0.828 462 E CB -0.024 29.660 29.700 -0.027 0.000 0.763 462 E HN 0.494 nan 8.360 nan 0.000 0.478 463 K N 0.161 120.836 120.400 0.457 0.000 2.211 463 K HA -0.117 4.157 4.320 -0.077 0.000 0.204 463 K C 1.617 178.365 176.600 0.246 0.000 1.047 463 K CA 1.656 58.195 56.287 0.420 0.000 0.935 463 K CB -0.289 32.372 32.500 0.267 0.000 0.728 463 K HN -0.056 nan 8.250 nan 0.000 0.452 464 T N 1.590 116.233 114.554 0.149 0.000 2.937 464 T HA 0.104 4.408 4.350 -0.077 0.000 0.260 464 T C 1.800 176.519 174.700 0.031 0.000 1.051 464 T CA 0.677 62.824 62.100 0.078 0.000 1.141 464 T CB -0.072 68.824 68.868 0.046 0.000 0.879 464 T HN 0.131 nan 8.240 nan 0.000 0.459 465 L N -0.223 120.993 121.223 -0.011 0.000 2.017 465 L HA -0.121 4.173 4.340 -0.077 0.000 0.208 465 L C 2.361 179.176 176.870 -0.092 0.000 1.073 465 L CA 1.617 56.395 54.840 -0.105 0.000 0.745 465 L CB -0.675 41.284 42.059 -0.167 0.000 0.894 465 L HN 0.266 nan 8.230 nan 0.000 0.432 466 Y N 0.017 120.349 120.300 0.053 0.000 2.207 466 Y HA -0.275 4.229 4.550 -0.076 0.000 0.287 466 Y C 2.793 178.749 175.900 0.094 0.000 1.156 466 Y CA 1.493 59.647 58.100 0.090 0.000 1.182 466 Y CB -0.572 37.952 38.460 0.107 0.000 0.979 466 Y HN 0.126 nan 8.280 nan 0.000 0.521 467 R N 0.061 120.682 120.500 0.201 0.000 2.109 467 R HA -0.184 4.110 4.340 -0.077 0.000 0.227 467 R C 2.398 178.750 176.300 0.087 0.000 1.132 467 R CA 2.040 58.219 56.100 0.132 0.000 0.907 467 R CB -1.137 29.212 30.300 0.081 0.000 0.825 467 R HN 0.224 nan 8.270 nan 0.000 0.432 468 V N 1.074 120.959 119.914 -0.048 0.000 2.439 468 V HA -0.242 3.832 4.120 -0.077 0.000 0.253 468 V C 2.186 178.115 176.094 -0.276 0.000 1.074 468 V CA 2.358 64.546 62.300 -0.188 0.000 1.076 468 V CB -0.558 31.041 31.823 -0.374 0.000 0.664 468 V HN 0.618 nan 8.190 nan 0.000 0.461 469 A N -1.846 120.825 122.820 -0.249 0.000 2.067 469 A HA -0.123 4.151 4.320 -0.077 0.000 0.217 469 A C 2.026 179.749 177.584 0.232 0.000 1.156 469 A CA 1.459 53.482 52.037 -0.023 0.000 0.683 469 A CB -0.660 18.418 19.000 0.131 0.000 0.808 469 A HN 0.797 nan 8.150 nan 0.000 0.455 470 Y N 0.127 120.506 120.300 0.133 0.000 2.286 470 Y HA -0.129 4.375 4.550 -0.077 0.000 0.293 470 Y C 2.433 178.417 175.900 0.141 0.000 1.124 470 Y CA 1.682 59.878 58.100 0.161 0.000 1.178 470 Y CB -0.018 38.524 38.460 0.136 0.000 1.010 470 Y HN 0.255 nan 8.280 nan 0.000 0.536 471 Q N -0.279 119.669 119.800 0.245 0.000 2.002 471 Q HA -0.272 4.022 4.340 -0.077 0.000 0.204 471 Q C 2.155 178.196 176.000 0.068 0.000 0.988 471 Q CA 2.199 58.094 55.803 0.153 0.000 0.843 471 Q CB -1.427 27.402 28.738 0.151 0.000 0.908 471 Q HN 0.700 nan 8.270 nan 0.000 0.420 472 Y N 1.841 122.175 120.300 0.057 0.000 2.114 472 Y HA -0.275 4.230 4.550 -0.076 0.000 0.282 472 Y C 2.304 178.239 175.900 0.058 0.000 1.165 472 Y CA 2.246 60.408 58.100 0.102 0.000 1.148 472 Y CB -0.141 38.453 38.460 0.222 0.000 0.972 472 Y HN 0.291 nan 8.280 nan 0.000 0.504 473 E N -0.756 119.528 120.200 0.141 0.000 2.219 473 E HA -0.239 4.065 4.350 -0.077 0.000 0.198 473 E C 1.932 178.417 176.600 -0.193 0.000 0.998 473 E CA 1.717 58.111 56.400 -0.010 0.000 0.818 473 E CB -0.194 29.487 29.700 -0.033 0.000 0.741 473 E HN 0.676 nan 8.360 nan 0.000 0.477 474 T N -1.984 112.422 114.554 -0.247 0.000 3.023 474 T HA -0.046 4.258 4.350 -0.077 0.000 0.266 474 T C 1.636 176.241 174.700 -0.158 0.000 1.093 474 T CA 0.473 62.453 62.100 -0.199 0.000 1.129 474 T CB 0.183 68.963 68.868 -0.147 0.000 0.899 474 T HN 0.043 nan 8.240 nan 0.000 0.491 475 Q N -0.625 119.038 119.800 -0.229 0.000 2.373 475 Q HA 0.332 4.626 4.340 -0.077 0.000 0.210 475 Q C -0.288 175.591 176.000 -0.201 0.000 0.913 475 Q CA 0.495 56.163 55.803 -0.223 0.000 0.911 475 Q CB 0.403 28.976 28.738 -0.275 0.000 1.040 475 Q HN 0.767 nan 8.270 nan 0.000 0.521 476 Y N 0.698 120.735 120.300 -0.439 0.000 2.552 476 Y HA 0.410 4.914 4.550 -0.077 0.000 0.337 476 Y C -1.405 174.385 175.900 -0.184 0.000 1.094 476 Y CA -1.053 56.877 58.100 -0.283 0.000 1.028 476 Y CB 1.369 39.677 38.460 -0.254 0.000 1.321 476 Y HN 0.232 nan 8.280 nan 0.000 0.456 477 N N 2.178 120.198 118.700 -1.132 0.000 3.836 477 N HA 0.197 4.891 4.740 -0.077 0.000 0.229 477 N C -2.160 172.836 175.510 -0.857 0.000 1.375 477 N CA -0.846 51.725 53.050 -0.799 0.000 0.838 477 N CB 0.621 38.653 38.487 -0.758 0.000 1.447 477 N HN 0.535 nan 8.380 nan 0.000 0.458 478 L N 0.563 121.430 121.223 -0.592 0.000 3.017 478 L HA 0.319 4.613 4.340 -0.077 0.000 0.255 478 L C 0.892 177.339 176.870 -0.706 0.000 1.247 478 L CA -0.502 54.012 54.840 -0.543 0.000 1.038 478 L CB -0.594 41.253 42.059 -0.353 0.000 1.380 478 L HN 0.593 nan 8.230 nan 0.000 0.548 479 H N 0.929 119.770 119.070 -0.382 0.000 2.252 479 H HA -0.186 4.324 4.556 -0.077 0.000 0.292 479 H C 0.840 175.998 175.328 -0.284 0.000 1.082 479 H CA 1.760 57.665 56.048 -0.239 0.000 1.229 479 H CB -0.010 29.693 29.762 -0.100 0.000 1.353 479 H HN 0.349 nan 8.280 nan 0.000 0.488 480 D N 0.766 121.112 120.400 -0.090 0.000 2.346 480 D HA 0.009 4.603 4.640 -0.077 0.000 0.248 480 D C 1.474 177.661 176.300 -0.188 0.000 1.173 480 D CA 0.106 54.032 54.000 -0.123 0.000 0.878 480 D CB 0.361 41.110 40.800 -0.084 0.000 0.919 480 D HN 0.179 nan 8.370 nan 0.000 0.513 481 V N -0.494 119.238 119.914 -0.304 0.000 2.908 481 V HA -0.124 3.950 4.120 -0.077 0.000 0.240 481 V C 1.687 177.653 176.094 -0.214 0.000 1.117 481 V CA 0.231 62.386 62.300 -0.241 0.000 1.133 481 V CB -0.587 31.123 31.823 -0.188 0.000 0.857 481 V HN 0.051 nan 8.190 nan 0.000 0.478 482 Y N 1.588 121.846 120.300 -0.070 0.000 2.181 482 Y HA -0.256 4.248 4.550 -0.076 0.000 0.284 482 Y C 2.487 178.241 175.900 -0.243 0.000 1.179 482 Y CA 1.435 59.465 58.100 -0.116 0.000 1.179 482 Y CB -0.956 37.532 38.460 0.046 0.000 0.973 482 Y HN 0.339 nan 8.280 nan 0.000 0.519 483 E N 0.319 120.297 120.200 -0.371 0.000 2.171 483 E HA -0.217 4.087 4.350 -0.077 0.000 0.197 483 E C 1.426 177.839 176.600 -0.312 0.000 0.997 483 E CA 1.512 57.456 56.400 -0.761 0.000 0.810 483 E CB -0.170 29.167 29.700 -0.604 0.000 0.738 483 E HN 0.567 nan 8.360 nan 0.000 0.467 484 K N -0.107 120.189 120.400 -0.174 0.000 2.404 484 K HA 0.168 4.442 4.320 -0.077 0.000 0.194 484 K C -0.436 176.127 176.600 -0.062 0.000 1.023 484 K CA -0.062 56.171 56.287 -0.090 0.000 1.094 484 K CB 0.576 33.031 32.500 -0.075 0.000 0.841 484 K HN -0.098 nan 8.250 nan 0.000 0.523 485 L N 0.000 121.181 121.223 -0.069 0.000 2.949 485 L HA 0.000 4.294 4.340 -0.077 0.000 0.249 485 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 485 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 485 L HN 0.000 nan 8.230 nan 0.000 0.502