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 3geo_1_A DATA FIRST_RESID 81 DATA SEQUENCE LLRCRLPGGV ITTKQWQAID KFAGENTIYG SIRLTNRQTF QFHGILXXXX DATA SEQUENCE XPVHQMLHSV GLDALXXXXD MNRNVLCTSN PYESQLHAEA YEWAKKISEH DATA SEQUENCE LLPXXXXXXX XXXXXXXXXX XXXXXXXXXT YLPRKFKTTV VIPPQNDIDL DATA SEQUENCE HANDMNFVAI AENGKLVGFN LLVGGGLSIE HGNKKTYART ASEFGYLPLE DATA SEQUENCE HTLAVAEAVV TTQRDWGNRT DRKNAKTKYT LERVGVETFK AEVERRAGIK DATA SEQUENCE FEPIRPYEFT GRGDRIGWVK GIDDNWHLTL FIENGRILDY PARPLKTGLL DATA SEQUENCE EIAKIHKGDF RITANQNLII AGVPESEKAK IEKIAKESGL MNAVTPQREN DATA SEQUENCE SMACVSFPTC PLAMAEAERF LPSFIDNIDN LMAKHGVSDE HIVMRVTGCP DATA SEQUENCE NGCGRAMLAE VGLVGKAPGR YNLHLGGNRI GTRIPRMYKE NITEPEILAS DATA SEQUENCE LDELIGRWAK EREAGEGFGD FTVRAGIIRP VLDPARDLWD 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.888 176.870 0.030 0.000 1.165 81 L CA 0.000 54.873 54.840 0.055 0.000 0.813 81 L CB 0.000 42.093 42.059 0.057 0.000 0.961 82 L N 4.896 126.129 121.223 0.016 0.000 2.386 82 L HA 0.757 5.097 4.340 -0.000 0.000 0.271 82 L C -0.837 175.903 176.870 -0.217 0.000 0.993 82 L CA -0.099 54.725 54.840 -0.026 0.000 0.819 82 L CB 1.813 43.956 42.059 0.140 0.000 1.294 82 L HN 0.743 nan 8.230 nan 0.000 0.414 83 R N 3.685 124.020 120.500 -0.275 0.000 2.651 83 R HA 0.557 4.896 4.340 -0.000 0.000 0.278 83 R C -1.703 174.328 176.300 -0.448 0.000 1.010 83 R CA -0.565 55.270 56.100 -0.442 0.000 0.896 83 R CB 1.722 31.846 30.300 -0.293 0.000 1.211 83 R HN 0.792 nan 8.270 nan 0.000 0.456 84 C N 2.215 121.096 119.300 -0.699 0.000 2.364 84 C HA 0.478 4.938 4.460 -0.000 0.000 0.356 84 C C 0.233 175.074 174.990 -0.247 0.000 1.201 84 C CA -0.509 58.225 59.018 -0.472 0.000 2.227 84 C CB 0.915 28.267 27.740 -0.648 0.000 2.387 84 C HN 0.831 nan 8.230 nan 0.000 0.546 85 R N 2.903 123.338 120.500 -0.109 0.000 2.205 85 R HA 0.516 4.856 4.340 -0.000 0.000 0.342 85 R C -1.238 175.063 176.300 0.001 0.000 1.058 85 R CA -0.286 55.790 56.100 -0.041 0.000 0.904 85 R CB 0.138 30.435 30.300 -0.005 0.000 1.089 85 R HN 0.606 nan 8.270 nan 0.000 0.471 86 L N 7.839 129.071 121.223 0.015 0.000 2.502 86 L HA 0.385 4.725 4.340 -0.000 0.000 0.249 86 L C -2.336 174.601 176.870 0.111 0.000 1.446 86 L CA -2.166 52.725 54.840 0.084 0.000 0.887 86 L CB 1.468 43.588 42.059 0.102 0.000 1.126 86 L HN 0.526 nan 8.230 nan 0.000 0.509 87 P HA 0.099 nan 4.420 nan 0.000 0.261 87 P C 0.981 178.441 177.300 0.266 0.000 1.173 87 P CA 1.419 64.604 63.100 0.142 0.000 0.760 87 P CB 0.657 32.407 31.700 0.084 0.000 0.783 88 G N 3.166 112.096 108.800 0.217 0.000 2.189 88 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 88 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 88 G C 0.920 175.914 174.900 0.157 0.000 0.975 88 G CA 0.469 45.718 45.100 0.249 0.000 0.644 88 G HN 1.057 nan 8.290 nan 0.000 0.537 89 G N -2.237 106.644 108.800 0.136 0.000 2.168 89 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.263 89 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.263 89 G C 0.483 175.444 174.900 0.102 0.000 0.977 89 G CA 0.763 45.932 45.100 0.113 0.000 0.659 89 G HN 1.694 nan 8.290 nan 0.000 0.533 90 V N 1.463 121.412 119.914 0.059 0.000 2.427 90 V HA 0.583 4.703 4.120 -0.000 0.000 0.268 90 V C 0.665 176.810 176.094 0.085 0.000 1.046 90 V CA 0.171 62.460 62.300 -0.018 0.000 0.970 90 V CB 1.444 33.083 31.823 -0.306 0.000 1.001 90 V HN 0.430 nan 8.190 nan 0.000 0.476 91 I N 4.890 125.530 120.570 0.117 0.000 2.582 91 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 91 I C 0.561 176.718 176.117 0.066 0.000 1.066 91 I CA -0.307 61.083 61.300 0.149 0.000 1.053 91 I CB 2.497 40.660 38.000 0.272 0.000 1.241 91 I HN 0.760 nan 8.210 nan 0.000 0.421 92 T N 1.542 116.114 114.554 0.029 0.000 2.828 92 T HA 0.132 4.482 4.350 -0.000 0.000 0.290 92 T C 1.315 175.937 174.700 -0.130 0.000 1.019 92 T CA 0.218 62.285 62.100 -0.055 0.000 1.031 92 T CB 1.179 70.030 68.868 -0.028 0.000 1.001 92 T HN 0.783 nan 8.240 nan 0.000 0.531 93 T N -1.113 113.290 114.554 -0.252 0.000 2.915 93 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 93 T C 1.767 176.425 174.700 -0.069 0.000 1.071 93 T CA 1.032 62.942 62.100 -0.317 0.000 1.132 93 T CB -0.319 68.365 68.868 -0.306 0.000 0.878 93 T HN 0.708 nan 8.240 nan 0.000 0.479 94 K N 0.985 121.359 120.400 -0.043 0.000 2.062 94 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 94 K C 2.683 179.293 176.600 0.015 0.000 1.051 94 K CA 1.018 57.302 56.287 -0.005 0.000 0.941 94 K CB -0.105 32.387 32.500 -0.013 0.000 0.719 94 K HN 0.426 nan 8.250 nan 0.000 0.440 95 Q N -0.539 119.271 119.800 0.017 0.000 2.124 95 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 95 Q C 1.803 177.805 176.000 0.003 0.000 0.977 95 Q CA 1.346 57.159 55.803 0.016 0.000 0.850 95 Q CB -0.207 28.555 28.738 0.040 0.000 0.901 95 Q HN 0.514 nan 8.270 nan 0.000 0.429 96 W N 1.828 123.058 121.300 -0.117 0.000 2.358 96 W HA -0.215 4.445 4.660 -0.000 0.000 0.303 96 W C 1.492 177.984 176.519 -0.045 0.000 1.208 96 W CA 1.626 58.916 57.345 -0.092 0.000 1.274 96 W CB -0.001 29.420 29.460 -0.065 0.000 1.138 96 W HN 0.264 nan 8.180 nan 0.000 0.515 97 Q N -0.008 119.864 119.800 0.120 0.000 2.226 97 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 97 Q C 2.437 178.420 176.000 -0.029 0.000 0.975 97 Q CA 1.736 57.578 55.803 0.065 0.000 0.866 97 Q CB -0.429 28.361 28.738 0.087 0.000 0.915 97 Q HN 0.243 nan 8.270 nan 0.000 0.440 98 A N 1.436 124.228 122.820 -0.047 0.000 1.872 98 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 98 A C 2.092 179.636 177.584 -0.067 0.000 1.187 98 A CA 1.235 53.249 52.037 -0.039 0.000 0.614 98 A CB -0.689 18.296 19.000 -0.026 0.000 0.826 98 A HN 0.538 nan 8.150 nan 0.000 0.442 99 I N -2.210 118.240 120.570 -0.200 0.000 2.676 99 I HA -0.071 4.099 4.170 -0.000 0.000 0.259 99 I C 1.741 177.759 176.117 -0.164 0.000 1.194 99 I CA 2.186 63.378 61.300 -0.181 0.000 1.473 99 I CB -0.427 37.178 38.000 -0.657 0.000 1.096 99 I HN 0.296 nan 8.210 nan 0.000 0.443 100 D N 1.683 121.892 120.400 -0.319 0.000 2.117 100 D HA -0.255 4.385 4.640 -0.000 0.000 0.198 100 D C 2.308 178.569 176.300 -0.064 0.000 0.982 100 D CA 1.451 55.319 54.000 -0.220 0.000 0.828 100 D CB -0.008 40.691 40.800 -0.168 0.000 0.967 100 D HN 0.339 nan 8.370 nan 0.000 0.464 101 K N -0.698 119.682 120.400 -0.034 0.000 2.002 101 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 101 K C 2.122 178.706 176.600 -0.026 0.000 1.048 101 K CA 1.081 57.359 56.287 -0.014 0.000 0.930 101 K CB -0.467 32.037 32.500 0.007 0.000 0.714 101 K HN 0.213 nan 8.250 nan 0.000 0.438 102 F N 1.471 121.319 119.950 -0.171 0.000 2.095 102 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 102 F C 2.104 177.689 175.800 -0.358 0.000 1.104 102 F CA 1.835 59.664 58.000 -0.286 0.000 1.232 102 F CB -0.486 38.273 39.000 -0.401 0.000 0.987 102 F HN 0.155 nan 8.300 nan 0.000 0.475 103 A N 0.253 123.013 122.820 -0.101 0.000 1.883 103 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 103 A C 2.453 179.964 177.584 -0.122 0.000 1.186 103 A CA 1.884 53.888 52.037 -0.054 0.000 0.624 103 A CB -1.857 17.278 19.000 0.226 0.000 0.822 103 A HN 0.528 nan 8.150 nan 0.000 0.444 104 G N -0.258 108.481 108.800 -0.101 0.000 2.443 104 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 104 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 104 G C 1.179 175.992 174.900 -0.146 0.000 1.131 104 G CA 1.105 46.148 45.100 -0.095 0.000 0.775 104 G HN 0.810 nan 8.290 nan 0.000 0.547 105 E N -1.422 118.642 120.200 -0.227 0.000 2.630 105 E HA 0.170 4.520 4.350 -0.000 0.000 0.218 105 E C 0.495 176.882 176.600 -0.356 0.000 0.977 105 E CA -0.247 56.013 56.400 -0.233 0.000 1.038 105 E CB -0.033 29.568 29.700 -0.166 0.000 1.051 105 E HN 0.412 nan 8.360 nan 0.000 0.487 106 N N 0.917 119.261 118.700 -0.592 0.000 2.184 106 N HA 0.054 4.794 4.740 -0.000 0.000 0.234 106 N C -0.719 174.405 175.510 -0.643 0.000 1.282 106 N CA 0.198 52.787 53.050 -0.769 0.000 0.877 106 N CB 1.583 39.205 38.487 -1.443 0.000 1.184 106 N HN 0.168 nan 8.380 nan 0.000 0.510 107 T N -2.937 111.374 114.554 -0.405 0.000 2.906 107 T HA 0.464 4.814 4.350 -0.000 0.000 0.295 107 T C 1.002 175.650 174.700 -0.086 0.000 1.061 107 T CA -0.720 61.276 62.100 -0.173 0.000 1.000 107 T CB 1.659 70.505 68.868 -0.038 0.000 1.103 107 T HN -0.127 nan 8.240 nan 0.000 0.486 108 I N -0.037 120.514 120.570 -0.032 0.000 2.252 108 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 108 I C 1.726 177.713 176.117 -0.217 0.000 1.102 108 I CA 1.438 62.645 61.300 -0.155 0.000 1.385 108 I CB -0.279 37.578 38.000 -0.238 0.000 1.064 108 I HN 0.696 nan 8.210 nan 0.000 0.414 109 Y N 0.574 120.904 120.300 0.051 0.000 2.475 109 Y HA 0.136 4.686 4.550 -0.000 0.000 0.289 109 Y C 2.022 177.945 175.900 0.037 0.000 1.121 109 Y CA 0.624 58.762 58.100 0.064 0.000 1.257 109 Y CB -0.394 38.141 38.460 0.125 0.000 1.026 109 Y HN 0.282 nan 8.280 nan 0.000 0.555 110 G N 0.823 109.707 108.800 0.140 0.000 2.203 110 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 110 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 110 G C 0.202 175.156 174.900 0.090 0.000 1.012 110 G CA 0.520 45.654 45.100 0.057 0.000 0.749 110 G HN 0.491 nan 8.290 nan 0.000 0.512 111 S N -1.176 114.630 115.700 0.178 0.000 2.704 111 S HA 0.849 5.319 4.470 -0.000 0.000 0.305 111 S C -0.203 174.515 174.600 0.197 0.000 1.107 111 S CA -1.103 57.190 58.200 0.154 0.000 0.993 111 S CB 2.585 65.886 63.200 0.168 0.000 1.110 111 S HN 0.531 nan 8.310 nan 0.000 0.534 112 I N 1.198 121.842 120.570 0.124 0.000 2.406 112 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 112 I C -0.362 175.811 176.117 0.093 0.000 0.999 112 I CA -0.663 60.675 61.300 0.065 0.000 1.124 112 I CB 1.889 39.835 38.000 -0.089 0.000 1.289 112 I HN 0.586 nan 8.210 nan 0.000 0.441 113 R N 7.125 127.674 120.500 0.081 0.000 2.360 113 R HA 0.555 4.895 4.340 -0.000 0.000 0.318 113 R C -1.637 174.714 176.300 0.085 0.000 0.950 113 R CA -0.397 55.767 56.100 0.105 0.000 0.837 113 R CB 0.718 31.122 30.300 0.173 0.000 1.165 113 R HN 0.573 nan 8.270 nan 0.000 0.458 114 L N 4.099 125.380 121.223 0.097 0.000 2.305 114 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 114 L C 0.790 177.690 176.870 0.049 0.000 1.085 114 L CA -0.566 54.334 54.840 0.099 0.000 0.813 114 L CB 1.359 43.478 42.059 0.099 0.000 1.157 114 L HN 0.806 nan 8.230 nan 0.000 0.436 115 T N -1.602 112.969 114.554 0.028 0.000 2.912 115 T HA 0.192 4.542 4.350 -0.000 0.000 0.280 115 T C 0.776 175.476 174.700 0.001 0.000 0.989 115 T CA -0.828 61.274 62.100 0.003 0.000 0.995 115 T CB 1.121 69.972 68.868 -0.029 0.000 1.077 115 T HN 0.638 nan 8.240 nan 0.000 0.531 116 N N -0.257 118.438 118.700 -0.008 0.000 2.434 116 N HA 0.019 4.759 4.740 -0.000 0.000 0.196 116 N C 0.719 176.218 175.510 -0.018 0.000 1.183 116 N CA -0.120 52.923 53.050 -0.011 0.000 0.849 116 N CB -0.235 38.244 38.487 -0.013 0.000 0.992 116 N HN 0.601 nan 8.380 nan 0.000 0.460 117 R N 0.296 120.784 120.500 -0.020 0.000 2.652 117 R HA 0.193 4.533 4.340 -0.000 0.000 0.372 117 R C -0.409 175.887 176.300 -0.007 0.000 1.104 117 R CA -0.191 55.895 56.100 -0.023 0.000 1.072 117 R CB 0.028 30.306 30.300 -0.037 0.000 1.367 117 R HN 0.275 nan 8.270 nan 0.000 0.577 118 Q N -0.103 119.702 119.800 0.009 0.000 2.468 118 Q HA -0.212 4.128 4.340 -0.000 0.000 0.289 118 Q C -0.205 175.825 176.000 0.050 0.000 1.299 118 Q CA 1.313 57.139 55.803 0.038 0.000 0.838 118 Q CB -1.309 27.458 28.738 0.048 0.000 1.195 118 Q HN 0.335 nan 8.270 nan 0.000 0.456 119 T N -1.384 113.182 114.554 0.020 0.000 2.681 119 T HA 0.799 5.149 4.350 -0.000 0.000 0.296 119 T C -1.582 173.113 174.700 -0.009 0.000 1.157 119 T CA -0.561 61.524 62.100 -0.026 0.000 1.025 119 T CB 1.197 69.957 68.868 -0.180 0.000 1.441 119 T HN 0.299 nan 8.240 nan 0.000 0.504 120 F N -0.005 119.869 119.950 -0.126 0.000 2.598 120 F HA 0.891 5.418 4.527 -0.000 0.000 0.327 120 F C -0.575 175.018 175.800 -0.345 0.000 1.057 120 F CA -1.011 56.860 58.000 -0.215 0.000 0.957 120 F CB 1.365 40.199 39.000 -0.278 0.000 1.278 120 F HN 0.467 nan 8.300 nan 0.000 0.484 121 Q N 0.914 120.561 119.800 -0.254 0.000 2.389 121 Q HA 0.494 4.834 4.340 -0.000 0.000 0.277 121 Q C -1.945 173.804 176.000 -0.419 0.000 1.082 121 Q CA -0.814 54.736 55.803 -0.421 0.000 0.810 121 Q CB 3.134 31.642 28.738 -0.382 0.000 1.374 121 Q HN 0.597 nan 8.270 nan 0.000 0.422 122 F N 0.445 120.311 119.950 -0.140 0.000 2.432 122 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 122 F C -0.108 175.545 175.800 -0.245 0.000 1.076 122 F CA -0.473 57.502 58.000 -0.042 0.000 1.018 122 F CB 1.248 40.352 39.000 0.173 0.000 1.201 122 F HN 0.453 nan 8.300 nan 0.000 0.489 123 H N -0.239 119.036 119.070 0.341 0.000 2.727 123 H HA 0.521 5.077 4.556 0.000 0.000 0.330 123 H C 0.188 175.757 175.328 0.401 0.000 0.986 123 H CA -0.436 55.752 56.048 0.233 0.000 1.251 123 H CB 1.439 31.173 29.762 -0.045 0.000 1.493 123 H HN 0.827 nan 8.280 nan 0.000 0.515 124 G N 3.825 112.878 108.800 0.422 0.000 2.520 124 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 124 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 124 G C -0.291 174.713 174.900 0.173 0.000 1.140 124 G CA -0.637 44.653 45.100 0.317 0.000 1.012 124 G HN 0.592 nan 8.290 nan 0.000 0.511 125 I N 0.950 121.620 120.570 0.167 0.000 2.452 125 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 125 I C 0.972 177.126 176.117 0.063 0.000 1.079 125 I CA -0.796 60.573 61.300 0.115 0.000 1.387 125 I CB 0.523 38.642 38.000 0.198 0.000 1.404 125 I HN 0.072 nan 8.210 nan 0.000 0.522 133 V N -1.101 118.794 119.914 -0.031 0.000 2.453 133 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 133 V C 2.053 178.023 176.094 -0.208 0.000 1.068 133 V CA 2.227 64.359 62.300 -0.279 0.000 1.070 133 V CB -1.142 30.440 31.823 -0.402 0.000 0.664 133 V HN 0.334 nan 8.190 nan 0.000 0.461 134 H N 0.551 119.600 119.070 -0.034 0.000 2.456 134 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 134 H C 2.441 177.788 175.328 0.032 0.000 1.079 134 H CA 2.216 58.264 56.048 -0.000 0.000 1.322 134 H CB 0.032 29.789 29.762 -0.008 0.000 1.388 134 H HN 0.626 nan 8.280 nan 0.000 0.538 135 Q N -0.401 119.475 119.800 0.126 0.000 2.062 135 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 135 Q C 2.487 178.559 176.000 0.121 0.000 0.967 135 Q CA 0.528 56.399 55.803 0.113 0.000 0.832 135 Q CB 0.045 28.824 28.738 0.069 0.000 0.899 135 Q HN 0.237 nan 8.270 nan 0.000 0.442 136 M N 0.857 120.483 119.600 0.043 0.000 2.213 136 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 136 M C 1.677 177.983 176.300 0.011 0.000 1.062 136 M CA 1.586 56.890 55.300 0.007 0.000 1.105 136 M CB -0.305 32.247 32.600 -0.080 0.000 1.385 136 M HN 0.231 nan 8.290 nan 0.000 0.417 137 L N -1.077 120.157 121.223 0.018 0.000 2.049 137 L HA -0.185 4.154 4.340 -0.000 0.000 0.203 137 L C 2.834 179.762 176.870 0.096 0.000 1.074 137 L CA 1.269 56.142 54.840 0.054 0.000 0.749 137 L CB -1.360 40.725 42.059 0.044 0.000 0.907 137 L HN 0.405 nan 8.230 nan 0.000 0.439 138 H N 0.665 119.761 119.070 0.044 0.000 2.426 138 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 138 H C 2.155 177.503 175.328 0.032 0.000 1.107 138 H CA 1.887 57.963 56.048 0.046 0.000 1.298 138 H CB 0.151 29.946 29.762 0.055 0.000 1.377 138 H HN 0.422 nan 8.280 nan 0.000 0.519 139 S N 0.696 116.418 115.700 0.035 0.000 2.383 139 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 139 S C 2.148 176.702 174.600 -0.077 0.000 1.026 139 S CA 1.357 59.540 58.200 -0.028 0.000 0.981 139 S CB -1.038 62.201 63.200 0.064 0.000 0.818 139 S HN 0.344 nan 8.310 nan 0.000 0.472 140 V N -1.518 118.374 119.914 -0.038 0.000 3.577 140 V HA 0.631 4.751 4.120 -0.000 0.000 0.294 140 V C 1.219 177.291 176.094 -0.036 0.000 1.317 140 V CA -0.194 62.089 62.300 -0.027 0.000 1.169 140 V CB -1.216 30.606 31.823 -0.002 0.000 1.011 140 V HN 0.840 nan 8.190 nan 0.000 0.426 141 G N 0.625 109.371 108.800 -0.089 0.000 2.256 141 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.272 141 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.272 141 G C -0.677 174.222 174.900 -0.003 0.000 1.076 141 G CA 0.464 45.517 45.100 -0.078 0.000 0.882 141 G HN 0.524 nan 8.290 nan 0.000 0.497 142 L N 0.731 121.970 121.223 0.028 0.000 2.354 142 L HA 0.877 5.217 4.340 -0.000 0.000 0.264 142 L C -0.564 176.362 176.870 0.094 0.000 1.008 142 L CA -1.042 53.843 54.840 0.074 0.000 0.819 142 L CB 2.087 44.211 42.059 0.109 0.000 1.339 142 L HN 0.449 nan 8.230 nan 0.000 0.420 143 D N 1.391 121.842 120.400 0.084 0.000 2.753 143 D HA 0.616 5.255 4.640 -0.000 0.000 0.224 143 D C -1.188 175.146 176.300 0.058 0.000 1.213 143 D CA -0.562 53.503 54.000 0.107 0.000 0.833 143 D CB 1.957 42.824 40.800 0.113 0.000 1.607 143 D HN 0.595 nan 8.370 nan 0.000 0.463 144 A N 1.916 124.791 122.820 0.091 0.000 2.327 144 A HA 0.530 4.850 4.320 -0.000 0.000 0.283 144 A C 0.736 178.364 177.584 0.074 0.000 1.127 144 A CA -0.708 51.346 52.037 0.028 0.000 0.810 144 A CB 0.235 19.238 19.000 0.005 0.000 1.066 144 A HN 0.606 nan 8.150 nan 0.000 0.492 151 M N 1.638 121.262 119.600 0.040 0.000 2.530 151 M HA 0.179 4.659 4.480 -0.000 0.000 0.231 151 M C 0.158 176.483 176.300 0.042 0.000 1.180 151 M CA 0.078 55.388 55.300 0.016 0.000 0.985 151 M CB -0.812 31.735 32.600 -0.088 0.000 1.623 151 M HN 0.351 nan 8.290 nan 0.000 0.475 152 N N 1.452 120.176 118.700 0.041 0.000 2.422 152 N HA 0.228 4.968 4.740 -0.000 0.000 0.266 152 N C -0.327 175.209 175.510 0.044 0.000 1.007 152 N CA -0.218 52.870 53.050 0.064 0.000 0.941 152 N CB 1.419 39.932 38.487 0.043 0.000 1.115 152 N HN 0.044 nan 8.380 nan 0.000 0.492 153 R N 1.380 121.908 120.500 0.046 0.000 2.608 153 R HA 0.242 4.582 4.340 -0.000 0.000 0.255 153 R C 0.034 176.340 176.300 0.009 0.000 1.086 153 R CA -0.830 55.276 56.100 0.010 0.000 1.125 153 R CB -0.161 30.134 30.300 -0.009 0.000 1.193 153 R HN 0.538 nan 8.270 nan 0.000 0.553 154 N N -0.196 118.497 118.700 -0.011 0.000 2.411 154 N HA -0.039 4.700 4.740 -0.000 0.000 0.261 154 N C -0.837 174.680 175.510 0.012 0.000 1.248 154 N CA 0.275 53.322 53.050 -0.004 0.000 0.885 154 N CB 0.481 38.954 38.487 -0.023 0.000 1.062 154 N HN 0.175 nan 8.380 nan 0.000 0.471 155 V N 5.206 125.139 119.914 0.030 0.000 2.488 155 V HA 0.158 4.278 4.120 -0.000 0.000 0.277 155 V C 0.643 176.766 176.094 0.048 0.000 1.046 155 V CA -0.406 61.918 62.300 0.040 0.000 0.986 155 V CB 0.242 32.094 31.823 0.048 0.000 0.989 155 V HN 0.464 nan 8.190 nan 0.000 0.475 156 L N 4.324 125.569 121.223 0.036 0.000 2.399 156 L HA 0.625 4.965 4.340 -0.000 0.000 0.265 156 L C -0.102 176.811 176.870 0.071 0.000 1.089 156 L CA -0.274 54.594 54.840 0.045 0.000 0.802 156 L CB 1.455 43.520 42.059 0.011 0.000 1.180 156 L HN 0.689 nan 8.230 nan 0.000 0.454 157 C N 0.685 120.045 119.300 0.101 0.000 2.642 157 C HA 0.350 4.810 4.460 -0.000 0.000 0.344 157 C C 0.354 175.431 174.990 0.145 0.000 1.110 157 C CA -0.396 58.701 59.018 0.131 0.000 1.298 157 C CB 1.241 29.088 27.740 0.178 0.000 1.827 157 C HN 0.890 nan 8.230 nan 0.000 0.467 158 T N 5.084 119.719 114.554 0.136 0.000 2.765 158 T HA 0.002 4.352 4.350 -0.000 0.000 0.275 158 T C 1.343 176.153 174.700 0.183 0.000 1.007 158 T CA 0.834 63.009 62.100 0.125 0.000 1.175 158 T CB 0.628 69.578 68.868 0.137 0.000 0.993 158 T HN 0.870 nan 8.240 nan 0.000 0.510 159 S N 2.654 118.395 115.700 0.069 0.000 2.414 159 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 159 S C 1.249 175.706 174.600 -0.238 0.000 1.022 159 S CA 0.248 58.427 58.200 -0.035 0.000 0.958 159 S CB 0.021 63.174 63.200 -0.078 0.000 0.797 159 S HN 0.688 nan 8.310 nan 0.000 0.493 160 N N 1.401 119.997 118.700 -0.172 0.000 2.733 160 N HA 0.268 5.008 4.740 -0.000 0.000 0.271 160 N C -3.207 172.185 175.510 -0.196 0.000 1.720 160 N CA -1.835 51.077 53.050 -0.231 0.000 0.803 160 N CB 0.864 39.224 38.487 -0.212 0.000 1.208 160 N HN 0.085 nan 8.380 nan 0.000 0.498 161 P HA 0.005 nan 4.420 nan 0.000 0.268 161 P C 0.667 177.931 177.300 -0.061 0.000 1.204 161 P CA -0.058 63.007 63.100 -0.059 0.000 0.768 161 P CB 0.864 32.622 31.700 0.097 0.000 0.842 162 Y N 0.727 121.080 120.300 0.089 0.000 2.151 162 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 162 Y C 1.778 177.717 175.900 0.064 0.000 1.166 162 Y CA 1.430 59.573 58.100 0.072 0.000 1.163 162 Y CB -0.566 37.935 38.460 0.069 0.000 0.974 162 Y HN 0.427 nan 8.280 nan 0.000 0.511 163 E N 0.755 121.085 120.200 0.216 0.000 1.856 163 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 163 E C 0.781 177.457 176.600 0.127 0.000 1.137 163 E CA -0.137 56.351 56.400 0.146 0.000 1.007 163 E CB 0.175 29.955 29.700 0.133 0.000 1.117 163 E HN 0.280 nan 8.360 nan 0.000 0.438 164 S N 2.449 118.217 115.700 0.113 0.000 2.441 164 S HA -0.251 4.219 4.470 -0.000 0.000 0.242 164 S C 1.837 176.522 174.600 0.141 0.000 1.018 164 S CA 1.234 59.509 58.200 0.125 0.000 0.988 164 S CB -0.082 63.190 63.200 0.120 0.000 0.778 164 S HN 0.635 nan 8.310 nan 0.000 0.498 165 Q N 0.952 120.821 119.800 0.114 0.000 2.378 165 Q HA 0.078 4.418 4.340 -0.000 0.000 0.205 165 Q C 1.826 177.904 176.000 0.129 0.000 0.954 165 Q CA 0.818 56.688 55.803 0.112 0.000 0.901 165 Q CB -0.547 28.238 28.738 0.079 0.000 0.981 165 Q HN 0.485 nan 8.270 nan 0.000 0.483 166 L N 0.456 121.762 121.223 0.139 0.000 2.217 166 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 166 L C 2.792 179.766 176.870 0.173 0.000 1.107 166 L CA 0.927 55.851 54.840 0.141 0.000 0.783 166 L CB -0.729 41.410 42.059 0.133 0.000 0.919 166 L HN 0.392 nan 8.230 nan 0.000 0.442 167 H N 0.719 119.856 119.070 0.111 0.000 2.319 167 H HA -0.234 4.322 4.556 -0.000 0.000 0.297 167 H C 2.119 177.554 175.328 0.178 0.000 1.097 167 H CA 1.825 57.946 56.048 0.123 0.000 1.285 167 H CB 0.338 30.135 29.762 0.060 0.000 1.368 167 H HN 0.346 nan 8.280 nan 0.000 0.495 168 A N 1.153 124.077 122.820 0.174 0.000 1.884 168 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 168 A C 2.376 180.023 177.584 0.105 0.000 1.197 168 A CA 2.126 54.258 52.037 0.158 0.000 0.637 168 A CB -0.624 18.467 19.000 0.152 0.000 0.827 168 A HN 0.658 nan 8.150 nan 0.000 0.450 169 E N -0.638 119.627 120.200 0.108 0.000 2.047 169 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 169 E C 2.384 179.114 176.600 0.215 0.000 0.987 169 E CA 0.862 57.346 56.400 0.139 0.000 0.799 169 E CB -0.300 29.501 29.700 0.169 0.000 0.752 169 E HN 0.618 nan 8.360 nan 0.000 0.449 170 A N 0.965 123.898 122.820 0.189 0.000 1.933 170 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 170 A C 2.054 179.725 177.584 0.144 0.000 1.175 170 A CA 1.385 53.567 52.037 0.241 0.000 0.628 170 A CB -0.703 18.408 19.000 0.186 0.000 0.814 170 A HN 0.416 nan 8.150 nan 0.000 0.444 171 Y N 0.559 120.766 120.300 -0.154 0.000 2.242 171 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 171 Y C 2.175 178.023 175.900 -0.087 0.000 1.137 171 Y CA 1.834 59.812 58.100 -0.204 0.000 1.181 171 Y CB -0.382 37.821 38.460 -0.430 0.000 0.989 171 Y HN 0.520 nan 8.280 nan 0.000 0.527 172 E N -0.735 119.260 120.200 -0.342 0.000 2.051 172 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 172 E C 1.889 178.210 176.600 -0.464 0.000 0.991 172 E CA 1.749 57.864 56.400 -0.475 0.000 0.799 172 E CB -0.580 28.911 29.700 -0.349 0.000 0.748 172 E HN 0.631 nan 8.360 nan 0.000 0.449 173 W N 0.446 121.655 121.300 -0.152 0.000 2.388 173 W HA -0.062 4.598 4.660 -0.000 0.000 0.294 173 W C 2.514 178.913 176.519 -0.200 0.000 1.212 173 W CA 1.061 58.331 57.345 -0.126 0.000 1.271 173 W CB -0.205 29.281 29.460 0.044 0.000 1.126 173 W HN 0.195 nan 8.180 nan 0.000 0.535 174 A N 0.270 123.099 122.820 0.015 0.000 1.902 174 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 174 A C 1.944 179.466 177.584 -0.103 0.000 1.181 174 A CA 1.975 53.994 52.037 -0.030 0.000 0.623 174 A CB -0.780 18.238 19.000 0.030 0.000 0.818 174 A HN 0.314 nan 8.150 nan 0.000 0.443 175 K N -0.252 119.989 120.400 -0.267 0.000 2.097 175 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 175 K C 1.986 178.474 176.600 -0.187 0.000 1.050 175 K CA 1.508 57.636 56.287 -0.264 0.000 0.938 175 K CB -0.139 32.074 32.500 -0.479 0.000 0.718 175 K HN 0.430 nan 8.250 nan 0.000 0.442 176 K N 0.486 120.750 120.400 -0.227 0.000 2.025 176 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 176 K C 2.046 178.614 176.600 -0.053 0.000 1.049 176 K CA 1.522 57.692 56.287 -0.194 0.000 0.933 176 K CB -0.082 32.194 32.500 -0.372 0.000 0.714 176 K HN 0.127 nan 8.250 nan 0.000 0.438 177 I N 0.390 120.947 120.570 -0.022 0.000 2.286 177 I HA -0.298 3.871 4.170 -0.000 0.000 0.248 177 I C 2.535 178.689 176.117 0.061 0.000 1.115 177 I CA 0.904 62.221 61.300 0.028 0.000 1.392 177 I CB -0.253 37.718 38.000 -0.047 0.000 1.065 177 I HN 0.167 nan 8.210 nan 0.000 0.418 178 S N 0.653 116.365 115.700 0.019 0.000 2.353 178 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 178 S C 1.920 176.532 174.600 0.021 0.000 1.035 178 S CA 1.859 60.072 58.200 0.021 0.000 1.025 178 S CB -0.203 62.999 63.200 0.003 0.000 0.902 178 S HN 0.459 nan 8.310 nan 0.000 0.440 179 E N -0.982 119.225 120.200 0.011 0.000 2.208 179 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 179 E C 1.934 178.559 176.600 0.043 0.000 0.988 179 E CA 1.033 57.441 56.400 0.013 0.000 0.828 179 E CB -0.163 29.532 29.700 -0.008 0.000 0.763 179 E HN 0.696 nan 8.360 nan 0.000 0.478 180 H N 0.383 119.432 119.070 -0.035 0.000 2.428 180 H HA 0.059 4.615 4.556 -0.000 0.000 0.296 180 H C 1.591 176.906 175.328 -0.021 0.000 1.062 180 H CA 1.017 57.050 56.048 -0.026 0.000 1.350 180 H CB 0.145 29.896 29.762 -0.020 0.000 1.403 180 H HN 0.059 nan 8.280 nan 0.000 0.533 181 L N -0.043 121.152 121.223 -0.046 0.000 2.558 181 L HA 0.071 4.411 4.340 -0.000 0.000 0.225 181 L C 0.108 176.922 176.870 -0.094 0.000 1.128 181 L CA -0.365 54.412 54.840 -0.105 0.000 0.868 181 L CB 0.007 42.058 42.059 -0.014 0.000 1.006 181 L HN 0.153 nan 8.230 nan 0.000 0.454 182 L N 1.480 122.665 121.223 -0.063 0.000 2.461 182 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 182 L C -1.171 175.663 176.870 -0.060 0.000 1.197 182 L CA -1.115 53.700 54.840 -0.042 0.000 0.836 182 L CB -0.292 41.755 42.059 -0.021 0.000 1.105 182 L HN -0.067 nan 8.230 nan 0.000 0.477 211 Y N 2.276 122.554 120.300 -0.036 0.000 2.323 211 Y HA 0.729 5.279 4.550 -0.000 0.000 0.331 211 Y C -0.763 175.127 175.900 -0.017 0.000 1.092 211 Y CA -1.523 56.564 58.100 -0.021 0.000 1.150 211 Y CB 0.852 39.308 38.460 -0.007 0.000 1.200 211 Y HN 0.805 nan 8.280 nan 0.000 0.472 212 L N 9.133 129.833 121.223 -0.871 0.000 2.289 212 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 212 L C -1.616 174.720 176.870 -0.889 0.000 1.049 212 L CA -1.871 52.588 54.840 -0.635 0.000 0.804 212 L CB 1.363 43.215 42.059 -0.345 0.000 1.195 212 L HN 0.561 nan 8.230 nan 0.000 0.428 213 P HA -0.124 nan 4.420 nan 0.000 0.216 213 P C 0.036 177.285 177.300 -0.085 0.000 1.150 213 P CA 1.270 64.297 63.100 -0.122 0.000 0.843 213 P CB 0.232 31.946 31.700 0.023 0.000 0.787 214 R N -1.626 118.825 120.500 -0.081 0.000 2.831 214 R HA 0.329 4.669 4.340 -0.000 0.000 0.266 214 R C -0.789 175.505 176.300 -0.010 0.000 1.051 214 R CA -1.054 55.040 56.100 -0.010 0.000 0.943 214 R CB 0.955 31.284 30.300 0.048 0.000 1.228 214 R HN -0.188 nan 8.270 nan 0.000 0.467 215 K N 0.614 121.026 120.400 0.019 0.000 2.355 215 K HA 0.210 4.529 4.320 -0.000 0.000 0.270 215 K C -0.936 175.724 176.600 0.101 0.000 1.003 215 K CA 0.077 56.390 56.287 0.043 0.000 0.957 215 K CB 0.534 33.048 32.500 0.023 0.000 0.939 215 K HN 0.279 nan 8.250 nan 0.000 0.482 216 F N 1.465 121.375 119.950 -0.067 0.000 2.467 216 F HA 0.350 4.877 4.527 -0.000 0.000 0.336 216 F C -0.667 175.099 175.800 -0.057 0.000 1.123 216 F CA -0.689 57.272 58.000 -0.065 0.000 0.964 216 F CB 1.848 40.811 39.000 -0.062 0.000 1.136 216 F HN 0.448 nan 8.300 nan 0.000 0.447 217 K N 3.910 124.129 120.400 -0.303 0.000 2.274 217 K HA 0.608 4.928 4.320 -0.000 0.000 0.262 217 K C -0.977 175.489 176.600 -0.222 0.000 0.961 217 K CA -0.716 55.456 56.287 -0.191 0.000 0.833 217 K CB 2.035 34.421 32.500 -0.190 0.000 1.102 217 K HN 0.532 nan 8.250 nan 0.000 0.436 218 T N 0.956 115.476 114.554 -0.057 0.000 2.907 218 T HA 0.558 4.908 4.350 -0.000 0.000 0.292 218 T C -0.505 174.193 174.700 -0.004 0.000 1.043 218 T CA -0.833 61.261 62.100 -0.010 0.000 1.003 218 T CB 1.829 70.785 68.868 0.147 0.000 1.084 218 T HN 0.754 nan 8.240 nan 0.000 0.483 219 T N -1.706 112.847 114.554 -0.002 0.000 2.843 219 T HA 0.735 5.084 4.350 -0.000 0.000 0.302 219 T C -1.435 173.296 174.700 0.051 0.000 1.232 219 T CA -0.738 61.366 62.100 0.007 0.000 1.009 219 T CB 1.316 70.154 68.868 -0.050 0.000 1.254 219 T HN 0.365 nan 8.240 nan 0.000 0.504 220 V N 1.815 121.760 119.914 0.053 0.000 2.443 220 V HA 0.593 4.713 4.120 -0.000 0.000 0.293 220 V C -0.351 175.807 176.094 0.108 0.000 1.021 220 V CA -0.731 61.610 62.300 0.069 0.000 0.848 220 V CB 1.376 33.244 31.823 0.074 0.000 0.998 220 V HN 0.934 nan 8.190 nan 0.000 0.424 221 V N 5.600 125.594 119.914 0.133 0.000 2.547 221 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 221 V C -0.160 176.079 176.094 0.242 0.000 1.040 221 V CA -0.623 61.778 62.300 0.168 0.000 0.913 221 V CB 2.069 34.002 31.823 0.183 0.000 0.992 221 V HN 0.695 nan 8.190 nan 0.000 0.449 222 I N 5.204 125.920 120.570 0.244 0.000 2.388 222 I HA 0.353 4.523 4.170 -0.000 0.000 0.281 222 I C -2.473 173.815 176.117 0.286 0.000 1.046 222 I CA -1.859 59.584 61.300 0.239 0.000 1.187 222 I CB 1.703 39.824 38.000 0.200 0.000 1.351 222 I HN 0.403 nan 8.210 nan 0.000 0.472 223 P HA 0.047 nan 4.420 nan 0.000 0.269 223 P C -1.918 175.534 177.300 0.253 0.000 1.217 223 P CA -0.839 62.427 63.100 0.276 0.000 0.783 223 P CB 0.064 31.810 31.700 0.077 0.000 0.898 224 P HA 0.033 nan 4.420 nan 0.000 0.255 224 P C -0.364 177.247 177.300 0.517 0.000 1.357 224 P CA 0.560 63.853 63.100 0.322 0.000 0.839 224 P CB 0.435 32.282 31.700 0.245 0.000 1.356 225 Q N 0.767 120.848 119.800 0.468 0.000 2.290 225 Q HA 0.276 4.616 4.340 -0.000 0.000 0.259 225 Q C 0.059 176.194 176.000 0.224 0.000 0.941 225 Q CA -0.333 55.664 55.803 0.323 0.000 0.912 225 Q CB 0.841 29.659 28.738 0.133 0.000 1.244 225 Q HN -0.146 nan 8.270 nan 0.000 0.441 226 N N 1.906 120.595 118.700 -0.019 0.000 2.535 226 N HA -0.032 4.707 4.740 -0.000 0.000 0.294 226 N C 0.087 175.497 175.510 -0.167 0.000 1.408 226 N CA -0.085 52.750 53.050 -0.359 0.000 0.927 226 N CB 0.438 38.442 38.487 -0.804 0.000 1.276 226 N HN 0.566 nan 8.380 nan 0.000 0.505 227 D N -0.014 120.347 120.400 -0.065 0.000 2.182 227 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 227 D C 1.564 177.831 176.300 -0.055 0.000 0.986 227 D CA 0.859 54.833 54.000 -0.044 0.000 0.847 227 D CB -0.306 40.479 40.800 -0.025 0.000 0.942 227 D HN 0.569 nan 8.370 nan 0.000 0.467 228 I N -2.528 118.002 120.570 -0.067 0.000 3.291 228 I HA 0.090 4.260 4.170 -0.000 0.000 0.279 228 I C -0.176 175.881 176.117 -0.099 0.000 1.294 228 I CA -0.041 61.220 61.300 -0.065 0.000 1.428 228 I CB -0.739 37.233 38.000 -0.046 0.000 1.070 228 I HN -0.302 nan 8.210 nan 0.000 0.478 229 D N 1.322 121.643 120.400 -0.131 0.000 2.828 229 D HA -0.171 4.469 4.640 -0.000 0.000 0.241 229 D C 1.066 177.262 176.300 -0.173 0.000 1.142 229 D CA 1.023 54.943 54.000 -0.132 0.000 0.755 229 D CB -0.635 40.117 40.800 -0.080 0.000 1.014 229 D HN 0.637 nan 8.370 nan 0.000 0.420 230 L N -0.829 120.230 121.223 -0.273 0.000 2.189 230 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 230 L C 1.961 178.581 176.870 -0.417 0.000 1.097 230 L CA 1.485 56.115 54.840 -0.349 0.000 0.764 230 L CB -0.483 41.331 42.059 -0.409 0.000 0.900 230 L HN 0.260 nan 8.230 nan 0.000 0.436 231 H N 0.326 119.316 119.070 -0.133 0.000 2.563 231 H HA 0.242 4.798 4.556 -0.000 0.000 0.272 231 H C 1.868 177.119 175.328 -0.128 0.000 1.005 231 H CA 0.814 56.791 56.048 -0.118 0.000 1.171 231 H CB 0.156 29.866 29.762 -0.086 0.000 1.351 231 H HN 0.627 nan 8.280 nan 0.000 0.602 232 A N 0.297 123.064 122.820 -0.088 0.000 2.308 232 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 232 A C 0.649 178.138 177.584 -0.158 0.000 1.216 232 A CA -0.296 51.679 52.037 -0.102 0.000 0.864 232 A CB 0.219 19.165 19.000 -0.088 0.000 0.902 232 A HN 0.213 nan 8.150 nan 0.000 0.499 233 N N -0.450 118.125 118.700 -0.209 0.000 2.328 233 N HA 0.162 4.902 4.740 -0.000 0.000 0.299 233 N C -0.699 174.590 175.510 -0.369 0.000 1.179 233 N CA -0.598 52.287 53.050 -0.275 0.000 0.793 233 N CB 1.487 39.822 38.487 -0.253 0.000 1.366 233 N HN 0.064 nan 8.380 nan 0.000 0.493 234 D N 0.609 120.692 120.400 -0.528 0.000 2.103 234 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 234 D C 0.336 176.260 176.300 -0.627 0.000 0.978 234 D CA 1.434 54.997 54.000 -0.728 0.000 0.829 234 D CB 0.579 40.471 40.800 -1.512 0.000 0.981 234 D HN 0.382 nan 8.370 nan 0.000 0.464 235 M N 0.984 120.259 119.600 -0.542 0.000 2.259 235 M HA 0.234 4.713 4.480 -0.000 0.000 0.304 235 M C -1.820 174.244 176.300 -0.394 0.000 1.019 235 M CA -0.451 54.617 55.300 -0.386 0.000 0.922 235 M CB 1.896 34.469 32.600 -0.044 0.000 1.600 235 M HN -0.270 nan 8.290 nan 0.000 0.433 236 N N 4.706 123.067 118.700 -0.565 0.000 2.295 236 N HA 0.439 5.179 4.740 -0.000 0.000 0.293 236 N C -1.939 173.155 175.510 -0.694 0.000 1.040 236 N CA -0.332 52.431 53.050 -0.478 0.000 0.840 236 N CB 1.835 40.104 38.487 -0.362 0.000 1.468 236 N HN 0.505 nan 8.380 nan 0.000 0.478 237 F N 1.095 120.880 119.950 -0.274 0.000 2.325 237 F HA 0.267 4.794 4.527 -0.000 0.000 0.369 237 F C 0.391 176.098 175.800 -0.156 0.000 1.095 237 F CA -0.786 56.981 58.000 -0.388 0.000 1.082 237 F CB 1.099 39.529 39.000 -0.951 0.000 1.289 237 F HN 0.065 nan 8.300 nan 0.000 0.462 238 V N 4.069 124.029 119.914 0.078 0.000 2.405 238 V HA 0.383 4.503 4.120 -0.000 0.000 0.264 238 V C 0.662 176.955 176.094 0.333 0.000 1.048 238 V CA -0.855 61.513 62.300 0.113 0.000 0.966 238 V CB 0.370 32.061 31.823 -0.219 0.000 1.015 238 V HN 0.804 nan 8.190 nan 0.000 0.477 239 A N 7.509 130.578 122.820 0.414 0.000 2.546 239 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 239 A C -0.151 177.490 177.584 0.094 0.000 1.063 239 A CA 0.124 52.320 52.037 0.265 0.000 0.757 239 A CB -0.163 18.983 19.000 0.243 0.000 0.991 239 A HN 0.611 nan 8.150 nan 0.000 0.503 240 I N 1.992 122.555 120.570 -0.012 0.000 2.389 240 I HA 0.525 4.695 4.170 -0.000 0.000 0.288 240 I C 0.469 176.579 176.117 -0.011 0.000 0.999 240 I CA -0.158 61.173 61.300 0.050 0.000 1.129 240 I CB 0.908 39.017 38.000 0.183 0.000 1.288 240 I HN 0.731 nan 8.210 nan 0.000 0.444 241 A N 6.232 129.058 122.820 0.011 0.000 2.355 241 A HA 0.831 5.151 4.320 -0.000 0.000 0.324 241 A C -0.537 177.050 177.584 0.005 0.000 1.117 241 A CA -0.561 51.477 52.037 0.001 0.000 0.785 241 A CB 1.606 20.619 19.000 0.021 0.000 1.254 241 A HN 0.700 nan 8.150 nan 0.000 0.453 242 E N 0.659 120.859 120.200 -0.000 0.000 2.246 242 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 242 E C -1.031 175.571 176.600 0.005 0.000 0.880 242 E CA -0.734 55.665 56.400 -0.002 0.000 0.762 242 E CB 1.241 30.934 29.700 -0.011 0.000 1.180 242 E HN 0.766 nan 8.360 nan 0.000 0.416 243 N N 1.905 120.610 118.700 0.008 0.000 2.735 243 N HA -0.254 4.486 4.740 -0.000 0.000 0.248 243 N C 0.606 176.127 175.510 0.018 0.000 1.083 243 N CA 0.371 53.428 53.050 0.012 0.000 0.703 243 N CB -0.826 37.666 38.487 0.008 0.000 1.005 243 N HN 0.954 nan 8.380 nan 0.000 0.550 244 G N -0.198 108.617 108.800 0.025 0.000 2.155 244 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.257 244 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.257 244 G C -0.034 174.888 174.900 0.036 0.000 0.983 244 G CA 1.068 46.189 45.100 0.036 0.000 0.676 244 G HN 0.799 nan 8.290 nan 0.000 0.528 245 K N -0.294 120.120 120.400 0.024 0.000 2.324 245 K HA 0.743 5.063 4.320 -0.000 0.000 0.253 245 K C -0.482 176.118 176.600 -0.001 0.000 0.932 245 K CA -1.331 54.968 56.287 0.019 0.000 0.799 245 K CB 1.673 34.181 32.500 0.015 0.000 1.154 245 K HN 0.036 nan 8.250 nan 0.000 0.425 246 L N 4.330 125.546 121.223 -0.012 0.000 2.360 246 L HA 0.071 4.411 4.340 -0.000 0.000 0.276 246 L C 0.713 177.509 176.870 -0.124 0.000 1.121 246 L CA 0.360 55.146 54.840 -0.089 0.000 0.845 246 L CB 1.549 43.543 42.059 -0.108 0.000 1.143 246 L HN 0.713 nan 8.230 nan 0.000 0.452 247 V N 1.051 120.881 119.914 -0.140 0.000 3.635 247 V HA 0.790 4.910 4.120 -0.000 0.000 0.266 247 V C 0.622 176.628 176.094 -0.147 0.000 1.316 247 V CA 0.656 62.900 62.300 -0.094 0.000 1.060 247 V CB -0.064 31.758 31.823 -0.002 0.000 0.820 247 V HN 0.806 nan 8.190 nan 0.000 0.447 248 G N -0.435 108.182 108.800 -0.305 0.000 2.427 248 G HA2 0.565 4.525 3.960 -0.000 0.000 0.306 248 G HA3 0.565 4.525 3.960 -0.000 0.000 0.306 248 G C -2.150 172.319 174.900 -0.718 0.000 1.280 248 G CA -0.610 44.178 45.100 -0.519 0.000 0.837 248 G HN 0.081 nan 8.290 nan 0.000 0.482 249 F N 0.045 119.783 119.950 -0.353 0.000 2.591 249 F HA 0.534 5.061 4.527 0.000 0.000 0.309 249 F C -0.239 175.491 175.800 -0.117 0.000 1.098 249 F CA -1.122 56.805 58.000 -0.122 0.000 0.937 249 F CB 2.509 41.531 39.000 0.037 0.000 1.250 249 F HN 0.170 nan 8.300 nan 0.000 0.447 250 N N 2.001 120.818 118.700 0.194 0.000 2.455 250 N HA 0.392 5.132 4.740 -0.000 0.000 0.280 250 N C -1.246 174.236 175.510 -0.046 0.000 1.055 250 N CA -0.436 52.666 53.050 0.087 0.000 0.961 250 N CB 1.746 40.186 38.487 -0.079 0.000 1.121 250 N HN 0.518 nan 8.380 nan 0.000 0.476 251 L N 3.287 124.459 121.223 -0.086 0.000 2.275 251 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 251 L C -1.368 175.287 176.870 -0.359 0.000 1.046 251 L CA -0.392 54.255 54.840 -0.322 0.000 0.805 251 L CB 0.590 42.495 42.059 -0.256 0.000 1.193 251 L HN 0.320 nan 8.230 nan 0.000 0.426 252 L N 5.943 126.894 121.223 -0.452 0.000 2.356 252 L HA 0.712 5.052 4.340 -0.000 0.000 0.277 252 L C -0.717 175.826 176.870 -0.545 0.000 0.996 252 L CA -0.258 54.351 54.840 -0.385 0.000 0.822 252 L CB 2.104 44.020 42.059 -0.240 0.000 1.256 252 L HN 0.364 nan 8.230 nan 0.000 0.413 253 V N 1.484 121.019 119.914 -0.631 0.000 2.876 253 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 253 V C 0.530 176.348 176.094 -0.460 0.000 1.085 253 V CA -0.036 61.855 62.300 -0.682 0.000 0.945 253 V CB 1.770 32.893 31.823 -1.166 0.000 1.017 253 V HN 0.813 nan 8.190 nan 0.000 0.428 254 G N 2.714 111.268 108.800 -0.410 0.000 2.138 254 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.193 254 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.193 254 G C 0.370 175.139 174.900 -0.219 0.000 0.998 254 G CA -0.165 44.755 45.100 -0.299 0.000 0.668 254 G HN 1.377 nan 8.290 nan 0.000 0.516 255 G N -0.684 107.978 108.800 -0.230 0.000 2.507 255 G HA2 0.818 4.778 3.960 -0.000 0.000 0.271 255 G HA3 0.818 4.778 3.960 -0.000 0.000 0.271 255 G C 0.341 175.126 174.900 -0.192 0.000 1.189 255 G CA -0.101 44.906 45.100 -0.155 0.000 0.859 255 G HN 1.652 nan 8.290 nan 0.000 0.542 256 G N -0.501 108.212 108.800 -0.145 0.000 2.387 256 G HA2 0.340 4.300 3.960 -0.000 0.000 0.309 256 G HA3 0.340 4.300 3.960 -0.000 0.000 0.309 256 G C 0.064 174.895 174.900 -0.114 0.000 1.641 256 G CA -0.741 44.263 45.100 -0.160 0.000 0.904 256 G HN 0.595 nan 8.290 nan 0.000 0.661 257 L N 0.838 122.003 121.223 -0.096 0.000 2.556 257 L HA 0.257 4.597 4.340 -0.000 0.000 0.226 257 L C 1.700 178.532 176.870 -0.064 0.000 1.089 257 L CA -0.004 54.790 54.840 -0.076 0.000 0.864 257 L CB 0.487 42.498 42.059 -0.079 0.000 1.067 257 L HN 0.511 nan 8.230 nan 0.000 0.477 258 S N 1.444 117.109 115.700 -0.058 0.000 2.544 258 S HA 0.258 4.728 4.470 -0.000 0.000 0.290 258 S C -0.058 174.552 174.600 0.016 0.000 1.276 258 S CA -0.084 58.096 58.200 -0.032 0.000 1.075 258 S CB -0.134 63.054 63.200 -0.020 0.000 0.849 258 S HN 0.261 nan 8.310 nan 0.000 0.494 259 I N 1.111 121.692 120.570 0.018 0.000 3.174 259 I HA 0.719 4.888 4.170 -0.000 0.000 0.313 259 I C -0.713 175.438 176.117 0.057 0.000 1.155 259 I CA -1.093 60.277 61.300 0.116 0.000 0.977 259 I CB 2.202 40.318 38.000 0.194 0.000 1.248 259 I HN 0.385 nan 8.210 nan 0.000 0.453 260 E N 1.415 121.693 120.200 0.131 0.000 2.199 260 E HA 0.343 4.693 4.350 -0.000 0.000 0.265 260 E C -1.196 175.482 176.600 0.130 0.000 0.882 260 E CA -0.858 55.568 56.400 0.043 0.000 0.759 260 E CB 0.958 30.672 29.700 0.022 0.000 1.148 260 E HN 0.541 nan 8.360 nan 0.000 0.412 261 H N 1.959 121.122 119.070 0.155 0.000 3.125 261 H HA -0.006 4.550 4.556 0.000 0.000 0.310 261 H C 1.305 176.673 175.328 0.066 0.000 0.980 261 H CA 1.670 57.822 56.048 0.174 0.000 1.422 261 H CB 0.811 30.639 29.762 0.110 0.000 1.432 261 H HN 0.972 nan 8.280 nan 0.000 0.577 262 G N 3.681 112.589 108.800 0.181 0.000 2.189 262 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 262 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 262 G C 0.623 175.337 174.900 -0.311 0.000 0.975 262 G CA 0.442 45.496 45.100 -0.077 0.000 0.644 262 G HN 0.664 nan 8.290 nan 0.000 0.537 263 N N 0.721 119.207 118.700 -0.355 0.000 2.645 263 N HA 0.312 5.052 4.740 -0.000 0.000 0.233 263 N C 1.273 176.377 175.510 -0.677 0.000 1.058 263 N CA -0.305 52.527 53.050 -0.362 0.000 0.942 263 N CB 0.305 38.699 38.487 -0.154 0.000 1.210 263 N HN 0.400 nan 8.380 nan 0.000 0.512 264 K N 1.491 121.374 120.400 -0.862 0.000 2.574 264 K HA -0.028 4.292 4.320 -0.000 0.000 0.193 264 K C 0.811 177.226 176.600 -0.308 0.000 1.035 264 K CA 0.657 56.306 56.287 -1.063 0.000 0.982 264 K CB 0.431 32.508 32.500 -0.705 0.000 0.795 264 K HN 0.403 nan 8.250 nan 0.000 0.491 265 K N 0.703 120.995 120.400 -0.179 0.000 2.393 265 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 265 K C 0.670 177.261 176.600 -0.014 0.000 1.026 265 K CA 0.474 56.739 56.287 -0.037 0.000 1.064 265 K CB 0.554 32.987 32.500 -0.112 0.000 0.833 265 K HN 0.191 nan 8.250 nan 0.000 0.521 266 T N -1.121 113.473 114.554 0.068 0.000 2.925 266 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 266 T C -0.613 174.398 174.700 0.518 0.000 1.021 266 T CA -0.777 61.408 62.100 0.143 0.000 1.042 266 T CB 1.064 70.019 68.868 0.144 0.000 1.037 266 T HN 0.138 nan 8.240 nan 0.000 0.481 267 Y N -1.467 119.124 120.300 0.486 0.000 2.662 267 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 267 Y C -0.784 175.165 175.900 0.081 0.000 1.185 267 Y CA -1.926 56.358 58.100 0.306 0.000 1.074 267 Y CB 0.508 39.149 38.460 0.303 0.000 1.330 267 Y HN 0.961 nan 8.280 nan 0.000 0.458 268 A N 2.692 125.638 122.820 0.211 0.000 2.316 268 A HA 0.851 5.171 4.320 -0.000 0.000 0.284 268 A C -0.351 177.306 177.584 0.122 0.000 1.115 268 A CA -0.696 51.381 52.037 0.068 0.000 0.812 268 A CB 0.932 19.914 19.000 -0.029 0.000 1.064 268 A HN 0.816 nan 8.150 nan 0.000 0.489 269 R N 0.296 120.826 120.500 0.049 0.000 2.740 269 R HA 0.542 4.882 4.340 -0.000 0.000 0.273 269 R C -0.651 175.644 176.300 -0.009 0.000 0.998 269 R CA -0.179 55.939 56.100 0.030 0.000 0.900 269 R CB 1.910 32.252 30.300 0.071 0.000 1.223 269 R HN 0.874 nan 8.270 nan 0.000 0.466 270 T N 0.054 114.603 114.554 -0.009 0.000 2.918 270 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 270 T C 0.399 175.178 174.700 0.132 0.000 1.001 270 T CA -0.764 61.378 62.100 0.070 0.000 1.041 270 T CB 1.587 70.370 68.868 -0.143 0.000 1.028 270 T HN 0.628 nan 8.240 nan 0.000 0.511 271 A N 1.695 124.700 122.820 0.308 0.000 2.407 271 A HA 0.558 4.878 4.320 -0.000 0.000 0.248 271 A C 0.522 178.147 177.584 0.068 0.000 1.082 271 A CA -0.607 51.448 52.037 0.029 0.000 0.785 271 A CB -0.112 18.792 19.000 -0.160 0.000 1.020 271 A HN 0.800 nan 8.150 nan 0.000 0.489 272 S N 0.727 116.416 115.700 -0.019 0.000 2.565 272 S HA 0.319 4.789 4.470 -0.000 0.000 0.290 272 S C -0.291 174.354 174.600 0.076 0.000 1.150 272 S CA -0.547 57.691 58.200 0.064 0.000 1.058 272 S CB 1.041 64.311 63.200 0.117 0.000 1.032 272 S HN 0.719 nan 8.310 nan 0.000 0.510 273 E N 1.345 121.625 120.200 0.134 0.000 2.290 273 E HA 0.156 4.506 4.350 -0.000 0.000 0.277 273 E C -0.359 176.375 176.600 0.225 0.000 1.035 273 E CA -0.086 56.393 56.400 0.132 0.000 0.873 273 E CB 0.437 30.224 29.700 0.144 0.000 1.029 273 E HN 0.488 nan 8.360 nan 0.000 0.419 274 F N 1.136 120.939 119.950 -0.246 0.000 2.453 274 F HA 0.310 4.837 4.527 -0.000 0.000 0.284 274 F C 1.201 176.727 175.800 -0.457 0.000 1.065 274 F CA 0.920 58.655 58.000 -0.443 0.000 1.411 274 F CB 0.446 38.989 39.000 -0.762 0.000 1.131 274 F HN 0.638 nan 8.300 nan 0.000 0.582 275 G N -1.663 107.067 108.800 -0.117 0.000 2.356 275 G HA2 0.179 4.139 3.960 -0.000 0.000 0.288 275 G HA3 0.179 4.139 3.960 -0.000 0.000 0.288 275 G C -2.218 172.848 174.900 0.276 0.000 1.302 275 G CA -0.903 44.252 45.100 0.093 0.000 0.887 275 G HN -0.017 nan 8.290 nan 0.000 0.521 276 Y N 1.188 121.653 120.300 0.276 0.000 2.387 276 Y HA 0.776 5.326 4.550 -0.000 0.000 0.330 276 Y C -0.158 175.942 175.900 0.333 0.000 1.133 276 Y CA -1.041 57.213 58.100 0.257 0.000 1.152 276 Y CB 1.375 39.927 38.460 0.153 0.000 1.215 276 Y HN 0.786 nan 8.280 nan 0.000 0.466 277 L N 4.326 125.179 121.223 -0.617 0.000 2.455 277 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 277 L C -3.359 173.137 176.870 -0.624 0.000 0.968 277 L CA -2.472 52.157 54.840 -0.351 0.000 0.827 277 L CB 1.159 43.216 42.059 -0.004 0.000 1.317 277 L HN 0.464 nan 8.230 nan 0.000 0.407 278 P HA 0.127 nan 4.420 nan 0.000 0.269 278 P C 1.035 178.145 177.300 -0.317 0.000 1.209 278 P CA -0.318 62.644 63.100 -0.229 0.000 0.776 278 P CB 0.870 32.476 31.700 -0.156 0.000 0.876 279 L N 3.466 124.471 121.223 -0.364 0.000 2.089 279 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 279 L C 2.102 178.736 176.870 -0.394 0.000 1.079 279 L CA 1.927 56.471 54.840 -0.493 0.000 0.758 279 L CB -1.223 40.591 42.059 -0.408 0.000 0.891 279 L HN 0.523 nan 8.230 nan 0.000 0.433 280 E N -2.257 117.768 120.200 -0.292 0.000 2.204 280 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 280 E C 1.206 177.689 176.600 -0.195 0.000 0.990 280 E CA 1.466 57.731 56.400 -0.225 0.000 0.821 280 E CB -0.577 28.937 29.700 -0.310 0.000 0.750 280 E HN 0.603 nan 8.360 nan 0.000 0.477 281 H N 0.756 119.764 119.070 -0.103 0.000 2.539 281 H HA 0.163 4.719 4.556 -0.000 0.000 0.267 281 H C 1.462 176.736 175.328 -0.090 0.000 0.982 281 H CA 0.816 56.809 56.048 -0.092 0.000 1.146 281 H CB 0.112 29.805 29.762 -0.116 0.000 1.382 281 H HN 0.181 nan 8.280 nan 0.000 0.577 282 T N 1.486 115.995 114.554 -0.076 0.000 2.570 282 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 282 T C 2.354 176.989 174.700 -0.108 0.000 1.071 282 T CA 1.158 63.145 62.100 -0.188 0.000 1.172 282 T CB -0.318 68.205 68.868 -0.575 0.000 0.864 282 T HN 0.278 nan 8.240 nan 0.000 0.421 283 L N 0.589 121.766 121.223 -0.076 0.000 2.131 283 L HA -0.078 4.261 4.340 -0.000 0.000 0.210 283 L C 2.997 179.849 176.870 -0.029 0.000 1.092 283 L CA 1.151 55.878 54.840 -0.187 0.000 0.759 283 L CB -0.706 41.047 42.059 -0.509 0.000 0.903 283 L HN 0.287 nan 8.230 nan 0.000 0.435 284 A N -0.562 122.274 122.820 0.026 0.000 1.968 284 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 284 A C 2.307 179.945 177.584 0.089 0.000 1.169 284 A CA 1.059 53.137 52.037 0.068 0.000 0.638 284 A CB -0.457 18.564 19.000 0.034 0.000 0.812 284 A HN 0.178 nan 8.150 nan 0.000 0.446 285 V N -0.207 119.775 119.914 0.113 0.000 2.379 285 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 285 V C 3.042 179.295 176.094 0.266 0.000 1.044 285 V CA 1.722 64.137 62.300 0.192 0.000 1.036 285 V CB -1.050 30.936 31.823 0.272 0.000 0.664 285 V HN 0.583 nan 8.190 nan 0.000 0.453 286 A N -0.433 122.567 122.820 0.300 0.000 1.883 286 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 286 A C 2.266 179.966 177.584 0.192 0.000 1.186 286 A CA 2.138 54.377 52.037 0.337 0.000 0.624 286 A CB -0.535 18.634 19.000 0.282 0.000 0.822 286 A HN 0.602 nan 8.150 nan 0.000 0.444 287 E N -0.385 119.925 120.200 0.184 0.000 2.110 287 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 287 E C 2.164 178.773 176.600 0.015 0.000 0.988 287 E CA 0.912 57.362 56.400 0.083 0.000 0.804 287 E CB -0.224 29.567 29.700 0.152 0.000 0.745 287 E HN 0.561 nan 8.360 nan 0.000 0.458 288 A N 0.346 123.197 122.820 0.052 0.000 1.902 288 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 288 A C 2.373 179.960 177.584 0.006 0.000 1.181 288 A CA 1.292 53.336 52.037 0.010 0.000 0.623 288 A CB -0.578 18.447 19.000 0.042 0.000 0.818 288 A HN 0.215 nan 8.150 nan 0.000 0.443 289 V N -0.485 119.496 119.914 0.111 0.000 2.358 289 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 289 V C 2.582 178.713 176.094 0.061 0.000 1.047 289 V CA 1.906 64.333 62.300 0.212 0.000 1.035 289 V CB -0.638 31.334 31.823 0.249 0.000 0.658 289 V HN 0.370 nan 8.190 nan 0.000 0.452 290 V N 0.887 120.708 119.914 -0.154 0.000 2.295 290 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 290 V C 2.812 178.738 176.094 -0.279 0.000 1.049 290 V CA 2.712 64.739 62.300 -0.454 0.000 1.024 290 V CB -1.065 30.475 31.823 -0.471 0.000 0.648 290 V HN 0.852 nan 8.190 nan 0.000 0.447 291 T N -3.161 111.275 114.554 -0.197 0.000 2.812 291 T HA -0.189 4.160 4.350 -0.000 0.000 0.264 291 T C 1.845 176.400 174.700 -0.242 0.000 1.042 291 T CA 1.834 63.824 62.100 -0.182 0.000 1.140 291 T CB -0.819 67.965 68.868 -0.141 0.000 0.870 291 T HN 0.430 nan 8.240 nan 0.000 0.445 292 T N 2.175 116.495 114.554 -0.390 0.000 2.653 292 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 292 T C 2.028 176.388 174.700 -0.567 0.000 1.035 292 T CA 2.002 63.609 62.100 -0.821 0.000 1.154 292 T CB -0.560 67.518 68.868 -1.316 0.000 0.862 292 T HN 0.567 nan 8.240 nan 0.000 0.441 293 Q N 1.659 121.386 119.800 -0.120 0.000 2.050 293 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 293 Q C 2.286 178.341 176.000 0.092 0.000 0.980 293 Q CA 1.729 57.657 55.803 0.207 0.000 0.840 293 Q CB -0.483 28.464 28.738 0.348 0.000 0.898 293 Q HN 0.495 nan 8.270 nan 0.000 0.424 294 R N -0.169 120.315 120.500 -0.027 0.000 2.096 294 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 294 R C 1.138 177.466 176.300 0.047 0.000 1.139 294 R CA 2.041 58.127 56.100 -0.023 0.000 0.952 294 R CB -0.425 29.826 30.300 -0.082 0.000 0.854 294 R HN 0.374 nan 8.270 nan 0.000 0.436 295 D N -0.674 119.743 120.400 0.029 0.000 2.123 295 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 295 D C 1.403 177.923 176.300 0.366 0.000 0.976 295 D CA 0.936 55.027 54.000 0.151 0.000 0.831 295 D CB -0.248 40.627 40.800 0.125 0.000 0.974 295 D HN 0.390 nan 8.370 nan 0.000 0.469 296 W N 1.758 123.067 121.300 0.015 0.000 3.290 296 W HA 0.375 5.035 4.660 -0.000 0.000 0.287 296 W C 1.100 177.678 176.519 0.100 0.000 1.288 296 W CA -1.009 56.365 57.345 0.048 0.000 1.725 296 W CB -0.856 28.624 29.460 0.033 0.000 1.103 296 W HN -0.233 nan 8.180 nan 0.000 0.670 297 G N 1.787 110.768 108.800 0.303 0.000 2.432 297 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.239 297 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.239 297 G C 0.283 175.287 174.900 0.174 0.000 1.291 297 G CA -0.430 44.808 45.100 0.230 0.000 0.863 297 G HN -0.055 nan 8.290 nan 0.000 0.560 298 N N 1.236 120.026 118.700 0.150 0.000 2.374 298 N HA -0.046 4.694 4.740 -0.000 0.000 0.269 298 N C 1.498 177.058 175.510 0.083 0.000 1.310 298 N CA -0.236 52.872 53.050 0.097 0.000 0.877 298 N CB 0.546 39.072 38.487 0.065 0.000 1.096 298 N HN 0.428 nan 8.380 nan 0.000 0.484 299 R N 2.446 122.989 120.500 0.071 0.000 2.115 299 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 299 R C 1.354 177.685 176.300 0.052 0.000 1.100 299 R CA 1.079 57.219 56.100 0.068 0.000 0.980 299 R CB -0.647 29.689 30.300 0.060 0.000 0.875 299 R HN 0.590 nan 8.270 nan 0.000 0.445 300 T N 0.603 115.178 114.554 0.035 0.000 2.671 300 T HA -0.085 4.265 4.350 -0.000 0.000 0.250 300 T C 0.587 175.297 174.700 0.017 0.000 1.068 300 T CA 0.639 62.751 62.100 0.021 0.000 1.177 300 T CB -0.296 68.576 68.868 0.008 0.000 0.876 300 T HN 0.111 nan 8.240 nan 0.000 0.405 301 D N 0.618 121.020 120.400 0.002 0.000 2.249 301 D HA 0.230 4.870 4.640 -0.000 0.000 0.246 301 D C 1.066 177.365 176.300 -0.001 0.000 1.114 301 D CA -0.547 53.446 54.000 -0.012 0.000 0.854 301 D CB 1.149 41.920 40.800 -0.048 0.000 1.132 301 D HN 0.157 nan 8.370 nan 0.000 0.461 302 R N 3.243 123.751 120.500 0.013 0.000 2.115 302 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 302 R C 0.929 177.240 176.300 0.018 0.000 1.111 302 R CA 1.192 57.312 56.100 0.034 0.000 0.976 302 R CB 0.090 30.417 30.300 0.045 0.000 0.870 302 R HN 0.313 nan 8.270 nan 0.000 0.445 303 K N 0.066 120.451 120.400 -0.026 0.000 2.589 303 K HA -0.021 4.299 4.320 -0.000 0.000 0.192 303 K C 0.836 177.320 176.600 -0.195 0.000 1.029 303 K CA 0.623 56.874 56.287 -0.060 0.000 1.031 303 K CB -0.021 32.425 32.500 -0.091 0.000 0.821 303 K HN 0.296 nan 8.250 nan 0.000 0.502 304 N N -0.078 118.522 118.700 -0.166 0.000 2.116 304 N HA 0.099 4.839 4.740 -0.000 0.000 0.230 304 N C 0.374 175.923 175.510 0.064 0.000 1.326 304 N CA 0.088 52.946 53.050 -0.321 0.000 0.867 304 N CB 0.784 39.094 38.487 -0.295 0.000 1.174 304 N HN 0.108 nan 8.380 nan 0.000 0.506 305 A N 0.640 123.531 122.820 0.118 0.000 2.259 305 A HA 0.104 4.424 4.320 -0.000 0.000 0.208 305 A C 0.868 178.563 177.584 0.186 0.000 1.201 305 A CA 0.301 52.425 52.037 0.146 0.000 0.824 305 A CB -0.038 19.021 19.000 0.098 0.000 0.838 305 A HN 0.103 nan 8.150 nan 0.000 0.485 306 K N -0.392 120.166 120.400 0.264 0.000 2.154 306 K HA 0.367 4.687 4.320 -0.000 0.000 0.264 306 K C 1.160 177.814 176.600 0.089 0.000 1.008 306 K CA 0.352 56.717 56.287 0.129 0.000 0.937 306 K CB 0.600 33.113 32.500 0.021 0.000 1.002 306 K HN 0.116 nan 8.250 nan 0.000 0.469 307 T N 2.994 117.562 114.554 0.024 0.000 2.737 307 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 307 T C 1.219 175.859 174.700 -0.099 0.000 1.040 307 T CA 2.032 64.132 62.100 -0.001 0.000 1.142 307 T CB -0.261 68.557 68.868 -0.083 0.000 0.861 307 T HN 0.717 nan 8.240 nan 0.000 0.456 308 K N 0.357 120.626 120.400 -0.217 0.000 2.152 308 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 308 K C 1.738 178.257 176.600 -0.136 0.000 1.048 308 K CA 1.539 57.684 56.287 -0.237 0.000 0.933 308 K CB -0.542 31.737 32.500 -0.369 0.000 0.721 308 K HN 0.311 nan 8.250 nan 0.000 0.447 309 Y N 2.388 122.723 120.300 0.059 0.000 2.286 309 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 309 Y C 2.678 178.665 175.900 0.145 0.000 1.124 309 Y CA 1.145 59.297 58.100 0.087 0.000 1.178 309 Y CB -0.711 37.752 38.460 0.007 0.000 1.010 309 Y HN 0.086 nan 8.280 nan 0.000 0.536 310 T N 0.723 115.458 114.554 0.302 0.000 2.708 310 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 310 T C 2.170 177.079 174.700 0.348 0.000 1.037 310 T CA 1.244 63.555 62.100 0.352 0.000 1.146 310 T CB -0.619 68.523 68.868 0.457 0.000 0.865 310 T HN 0.205 nan 8.240 nan 0.000 0.435 311 L N 0.862 122.210 121.223 0.209 0.000 2.012 311 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 311 L C 2.892 179.877 176.870 0.191 0.000 1.073 311 L CA 1.329 56.264 54.840 0.158 0.000 0.748 311 L CB -0.490 41.563 42.059 -0.009 0.000 0.891 311 L HN 0.240 nan 8.230 nan 0.000 0.431 312 E N -0.473 119.843 120.200 0.192 0.000 2.204 312 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 312 E C 2.152 178.864 176.600 0.188 0.000 0.989 312 E CA 0.718 57.232 56.400 0.190 0.000 0.824 312 E CB -0.040 29.821 29.700 0.269 0.000 0.756 312 E HN 0.417 nan 8.360 nan 0.000 0.477 313 R N 0.696 121.325 120.500 0.214 0.000 2.055 313 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 313 R C 2.445 178.829 176.300 0.140 0.000 1.135 313 R CA 1.381 57.584 56.100 0.170 0.000 0.959 313 R CB 0.095 30.501 30.300 0.176 0.000 0.854 313 R HN 0.163 nan 8.270 nan 0.000 0.431 314 V N -2.633 117.400 119.914 0.198 0.000 2.878 314 V HA 0.366 4.486 4.120 -0.000 0.000 0.250 314 V C 0.633 176.836 176.094 0.183 0.000 1.075 314 V CA 0.681 63.081 62.300 0.166 0.000 1.096 314 V CB -0.082 31.895 31.823 0.257 0.000 0.724 314 V HN 0.480 nan 8.190 nan 0.000 0.467 315 G N -0.660 108.267 108.800 0.212 0.000 2.784 315 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 315 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 315 G C -0.180 174.839 174.900 0.198 0.000 1.156 315 G CA -0.387 44.811 45.100 0.163 0.000 0.757 315 G HN 0.628 nan 8.290 nan 0.000 0.642 316 V N 1.667 121.656 119.914 0.125 0.000 2.332 316 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 316 V C 2.689 178.751 176.094 -0.054 0.000 1.055 316 V CA 2.696 65.039 62.300 0.073 0.000 1.038 316 V CB -0.428 31.421 31.823 0.042 0.000 0.651 316 V HN 0.785 nan 8.190 nan 0.000 0.450 317 E N 0.159 120.343 120.200 -0.026 0.000 2.106 317 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 317 E C 2.316 178.933 176.600 0.027 0.000 0.984 317 E CA 1.755 58.124 56.400 -0.052 0.000 0.806 317 E CB -0.661 29.032 29.700 -0.013 0.000 0.750 317 E HN 0.626 nan 8.360 nan 0.000 0.458 318 T N 1.111 115.742 114.554 0.128 0.000 2.737 318 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 318 T C 1.631 176.547 174.700 0.359 0.000 1.038 318 T CA 0.876 63.109 62.100 0.222 0.000 1.144 318 T CB -0.400 68.602 68.868 0.223 0.000 0.866 318 T HN 0.080 nan 8.240 nan 0.000 0.434 319 F N 2.102 122.197 119.950 0.241 0.000 2.146 319 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 319 F C 2.342 178.148 175.800 0.009 0.000 1.096 319 F CA 1.224 59.347 58.000 0.205 0.000 1.275 319 F CB -0.180 38.991 39.000 0.285 0.000 1.008 319 F HN -0.030 nan 8.300 nan 0.000 0.480 320 K N 0.260 120.654 120.400 -0.009 0.000 2.032 320 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 320 K C 2.220 178.834 176.600 0.023 0.000 1.048 320 K CA 1.414 57.500 56.287 -0.335 0.000 0.927 320 K CB -0.470 31.555 32.500 -0.792 0.000 0.712 320 K HN 0.263 nan 8.250 nan 0.000 0.441 321 A N 1.042 123.883 122.820 0.035 0.000 1.940 321 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 321 A C 2.000 179.624 177.584 0.067 0.000 1.176 321 A CA 2.002 54.082 52.037 0.072 0.000 0.631 321 A CB -0.608 18.437 19.000 0.075 0.000 0.814 321 A HN 0.532 nan 8.150 nan 0.000 0.446 322 E N -0.145 120.078 120.200 0.037 0.000 2.072 322 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 322 E C 1.824 178.369 176.600 -0.092 0.000 0.985 322 E CA 1.390 57.748 56.400 -0.069 0.000 0.801 322 E CB -0.408 29.085 29.700 -0.346 0.000 0.750 322 E HN 0.235 nan 8.360 nan 0.000 0.452 323 V N 0.986 120.895 119.914 -0.008 0.000 2.343 323 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 323 V C 2.085 178.248 176.094 0.116 0.000 1.051 323 V CA 2.263 64.639 62.300 0.126 0.000 1.036 323 V CB -0.484 31.604 31.823 0.442 0.000 0.654 323 V HN 0.326 nan 8.190 nan 0.000 0.451 324 E N -0.338 119.945 120.200 0.139 0.000 2.072 324 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 324 E C 2.444 179.015 176.600 -0.049 0.000 0.985 324 E CA 1.093 57.484 56.400 -0.014 0.000 0.801 324 E CB -0.213 29.507 29.700 0.033 0.000 0.750 324 E HN 0.425 nan 8.360 nan 0.000 0.452 325 R N 1.087 121.579 120.500 -0.013 0.000 2.080 325 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 325 R C 2.284 178.561 176.300 -0.038 0.000 1.137 325 R CA 1.587 57.674 56.100 -0.021 0.000 0.943 325 R CB 0.011 30.311 30.300 -0.000 0.000 0.846 325 R HN 0.079 nan 8.270 nan 0.000 0.431 326 R N -0.518 119.955 120.500 -0.045 0.000 2.090 326 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 326 R C 2.253 178.525 176.300 -0.047 0.000 1.110 326 R CA 1.079 57.150 56.100 -0.049 0.000 0.973 326 R CB -0.195 30.062 30.300 -0.071 0.000 0.869 326 R HN 0.238 nan 8.270 nan 0.000 0.440 327 A N 0.434 123.219 122.820 -0.059 0.000 1.929 327 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 327 A C 1.556 179.063 177.584 -0.128 0.000 1.176 327 A CA 1.325 53.312 52.037 -0.085 0.000 0.628 327 A CB -0.319 18.605 19.000 -0.127 0.000 0.816 327 A HN 0.464 nan 8.150 nan 0.000 0.444 328 G N -0.953 107.761 108.800 -0.144 0.000 2.164 328 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.212 328 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.212 328 G C 0.052 174.802 174.900 -0.249 0.000 1.031 328 G CA 0.323 45.334 45.100 -0.147 0.000 0.730 328 G HN 1.588 nan 8.290 nan 0.000 0.501 329 I N -4.597 115.788 120.570 -0.308 0.000 3.354 329 I HA 0.913 5.083 4.170 -0.000 0.000 0.316 329 I C -0.977 174.959 176.117 -0.302 0.000 1.182 329 I CA -1.699 59.358 61.300 -0.405 0.000 0.942 329 I CB 2.126 39.718 38.000 -0.679 0.000 1.299 329 I HN -0.113 nan 8.210 nan 0.000 0.473 330 K N 2.192 122.439 120.400 -0.255 0.000 2.545 330 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 330 K C -1.631 174.914 176.600 -0.092 0.000 0.948 330 K CA -0.591 55.623 56.287 -0.122 0.000 0.827 330 K CB 1.685 34.169 32.500 -0.026 0.000 1.128 330 K HN 0.445 nan 8.250 nan 0.000 0.429 331 F N 2.193 122.172 119.950 0.049 0.000 2.563 331 F HA 0.014 4.541 4.527 -0.000 0.000 0.363 331 F C 1.329 177.197 175.800 0.113 0.000 1.123 331 F CA 0.493 58.548 58.000 0.092 0.000 1.307 331 F CB 0.444 39.505 39.000 0.102 0.000 1.115 331 F HN 0.375 nan 8.300 nan 0.000 0.592 332 E N 3.709 124.127 120.200 0.363 0.000 2.280 332 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 332 E C -2.312 174.456 176.600 0.281 0.000 1.088 332 E CA -1.978 54.593 56.400 0.285 0.000 0.915 332 E CB 0.406 30.306 29.700 0.333 0.000 1.141 332 E HN 0.253 nan 8.360 nan 0.000 0.433 333 P HA -0.018 nan 4.420 nan 0.000 0.269 333 P C -0.426 176.975 177.300 0.169 0.000 1.215 333 P CA -0.041 63.144 63.100 0.142 0.000 0.780 333 P CB 0.406 32.154 31.700 0.080 0.000 0.898 334 I N 2.731 123.401 120.570 0.166 0.000 2.775 334 I HA -0.039 4.131 4.170 -0.000 0.000 0.290 334 I C 1.274 177.472 176.117 0.136 0.000 1.203 334 I CA 0.773 62.193 61.300 0.199 0.000 1.433 334 I CB -0.341 37.782 38.000 0.205 0.000 1.354 334 I HN 0.304 nan 8.210 nan 0.000 0.579 335 R N 6.725 127.304 120.500 0.132 0.000 2.428 335 R HA 0.361 4.701 4.340 -0.000 0.000 0.294 335 R C -2.257 174.133 176.300 0.150 0.000 1.000 335 R CA -1.691 54.427 56.100 0.029 0.000 0.960 335 R CB 0.601 30.815 30.300 -0.143 0.000 1.076 335 R HN 0.326 nan 8.270 nan 0.000 0.475 336 P HA -0.137 nan 4.420 nan 0.000 0.263 336 P C -1.442 175.943 177.300 0.141 0.000 1.168 336 P CA 0.808 63.945 63.100 0.062 0.000 0.759 336 P CB 0.175 31.873 31.700 -0.004 0.000 0.782 337 Y N -0.161 120.083 120.300 -0.093 0.000 2.565 337 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 337 Y C -1.201 174.534 175.900 -0.276 0.000 1.150 337 Y CA -1.237 56.755 58.100 -0.181 0.000 1.055 337 Y CB 1.366 39.715 38.460 -0.186 0.000 1.337 337 Y HN 0.535 nan 8.280 nan 0.000 0.457 338 E N 2.055 121.991 120.200 -0.440 0.000 2.433 338 E HA 0.718 5.068 4.350 -0.000 0.000 0.278 338 E C -2.214 174.095 176.600 -0.486 0.000 0.976 338 E CA -0.966 55.154 56.400 -0.466 0.000 0.793 338 E CB 2.713 32.289 29.700 -0.207 0.000 1.311 338 E HN 0.418 nan 8.360 nan 0.000 0.460 339 F N 0.041 120.042 119.950 0.084 0.000 2.563 339 F HA 0.412 4.939 4.527 0.000 0.000 0.316 339 F C 0.974 176.836 175.800 0.103 0.000 1.076 339 F CA -0.524 57.553 58.000 0.129 0.000 0.921 339 F CB 2.584 41.672 39.000 0.147 0.000 1.209 339 F HN 0.706 nan 8.300 nan 0.000 0.462 340 T N -2.115 112.636 114.554 0.329 0.000 2.975 340 T HA 0.637 4.987 4.350 -0.000 0.000 0.257 340 T C 0.430 175.262 174.700 0.221 0.000 1.003 340 T CA 0.210 62.442 62.100 0.219 0.000 0.932 340 T CB 0.349 69.313 68.868 0.160 0.000 1.087 340 T HN 0.934 nan 8.240 nan 0.000 0.512 341 G N 0.180 109.126 108.800 0.244 0.000 2.441 341 G HA2 0.527 4.486 3.960 -0.000 0.000 0.294 341 G HA3 0.527 4.486 3.960 -0.000 0.000 0.294 341 G C -0.831 174.144 174.900 0.125 0.000 1.393 341 G CA -0.919 44.291 45.100 0.183 0.000 0.796 341 G HN 0.011 nan 8.290 nan 0.000 0.494 342 R N -0.898 119.648 120.500 0.077 0.000 2.544 342 R HA 0.255 4.595 4.340 -0.000 0.000 0.303 342 R C 1.177 177.481 176.300 0.007 0.000 0.939 342 R CA 0.195 56.308 56.100 0.021 0.000 1.102 342 R CB 1.530 31.831 30.300 0.001 0.000 1.440 342 R HN 0.660 nan 8.270 nan 0.000 0.532 343 G N 0.687 109.492 108.800 0.007 0.000 2.572 343 G HA2 0.117 4.077 3.960 -0.000 0.000 0.261 343 G HA3 0.117 4.077 3.960 -0.000 0.000 0.261 343 G C -0.444 174.445 174.900 -0.018 0.000 1.197 343 G CA -0.341 44.743 45.100 -0.026 0.000 0.870 343 G HN -0.075 nan 8.290 nan 0.000 0.548 344 D N -0.646 119.740 120.400 -0.023 0.000 2.383 344 D HA 0.257 4.897 4.640 -0.000 0.000 0.248 344 D C 0.449 176.733 176.300 -0.026 0.000 1.170 344 D CA 0.068 54.048 54.000 -0.033 0.000 0.977 344 D CB 0.886 41.671 40.800 -0.025 0.000 1.120 344 D HN 0.217 nan 8.370 nan 0.000 0.481 345 R N 0.992 121.471 120.500 -0.036 0.000 2.755 345 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 345 R C -0.303 175.993 176.300 -0.006 0.000 1.295 345 R CA -0.666 55.434 56.100 0.000 0.000 1.379 345 R CB 0.262 30.562 30.300 -0.001 0.000 1.170 345 R HN 0.243 nan 8.270 nan 0.000 0.584 346 I N 2.326 122.889 120.570 -0.010 0.000 2.668 346 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 346 I C 1.385 177.484 176.117 -0.031 0.000 1.168 346 I CA 1.155 62.438 61.300 -0.028 0.000 1.424 346 I CB -0.384 37.601 38.000 -0.025 0.000 1.377 346 I HN 0.849 nan 8.210 nan 0.000 0.560 347 G N 6.790 115.530 108.800 -0.101 0.000 2.428 347 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.202 347 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.202 347 G C -1.303 173.515 174.900 -0.137 0.000 1.247 347 G CA -0.827 44.193 45.100 -0.134 0.000 1.020 347 G HN 0.522 nan 8.290 nan 0.000 0.529 348 W N 0.443 121.810 121.300 0.112 0.000 2.315 348 W HA 0.555 5.216 4.660 0.000 0.000 0.316 348 W C 0.680 177.365 176.519 0.276 0.000 1.211 348 W CA 0.097 57.571 57.345 0.214 0.000 1.201 348 W CB 1.704 31.290 29.460 0.209 0.000 1.184 348 W HN 0.829 nan 8.180 nan 0.000 0.544 349 V N 0.748 121.004 119.914 0.569 0.000 2.925 349 V HA 0.526 4.646 4.120 -0.000 0.000 0.311 349 V C -0.679 175.493 176.094 0.129 0.000 1.104 349 V CA -1.887 60.605 62.300 0.321 0.000 0.954 349 V CB 1.673 33.620 31.823 0.207 0.000 1.022 349 V HN 0.523 nan 8.190 nan 0.000 0.427 350 K N 2.541 122.778 120.400 -0.271 0.000 2.297 350 K HA 0.636 4.956 4.320 -0.000 0.000 0.286 350 K C 0.559 176.881 176.600 -0.462 0.000 1.053 350 K CA 0.383 56.151 56.287 -0.865 0.000 0.940 350 K CB 0.978 32.910 32.500 -0.947 0.000 1.019 350 K HN 1.132 nan 8.250 nan 0.000 0.475 351 G N 3.918 112.384 108.800 -0.556 0.000 2.773 351 G HA2 0.318 4.278 3.960 -0.000 0.000 0.186 351 G HA3 0.318 4.278 3.960 -0.000 0.000 0.186 351 G C 0.081 174.844 174.900 -0.228 0.000 1.411 351 G CA -0.826 44.084 45.100 -0.316 0.000 1.054 351 G HN 0.758 nan 8.290 nan 0.000 0.579 352 I N -2.336 118.166 120.570 -0.114 0.000 2.677 352 I HA 0.461 4.631 4.170 -0.000 0.000 0.305 352 I C 0.074 176.139 176.117 -0.085 0.000 0.988 352 I CA -0.635 60.623 61.300 -0.069 0.000 1.260 352 I CB 1.103 39.105 38.000 0.002 0.000 1.410 352 I HN 0.533 nan 8.210 nan 0.000 0.523 353 D N 2.374 122.739 120.400 -0.058 0.000 3.798 353 D HA -0.284 4.356 4.640 -0.000 0.000 0.150 353 D C 0.343 176.609 176.300 -0.057 0.000 0.953 353 D CA 1.799 55.776 54.000 -0.038 0.000 1.089 353 D CB -0.808 39.985 40.800 -0.011 0.000 0.535 353 D HN 1.013 nan 8.370 nan 0.000 0.563 354 D N 1.249 121.638 120.400 -0.018 0.000 2.424 354 D HA 0.068 4.708 4.640 -0.000 0.000 0.220 354 D C -0.202 176.146 176.300 0.079 0.000 1.150 354 D CA -0.131 53.890 54.000 0.034 0.000 0.831 354 D CB -0.684 40.158 40.800 0.070 0.000 0.981 354 D HN 0.358 nan 8.370 nan 0.000 0.500 355 N N -0.028 118.645 118.700 -0.046 0.000 2.508 355 N HA 0.378 5.118 4.740 -0.000 0.000 0.285 355 N C -1.016 174.337 175.510 -0.261 0.000 1.144 355 N CA -0.516 52.525 53.050 -0.016 0.000 0.978 355 N CB 0.865 39.330 38.487 -0.037 0.000 1.180 355 N HN 0.017 nan 8.380 nan 0.000 0.484 356 W N -0.068 121.150 121.300 -0.136 0.000 2.882 356 W HA 0.378 5.038 4.660 -0.000 0.000 0.345 356 W C -0.393 176.128 176.519 0.004 0.000 1.125 356 W CA -0.505 56.798 57.345 -0.069 0.000 1.167 356 W CB 0.953 30.448 29.460 0.058 0.000 1.431 356 W HN 0.298 nan 8.180 nan 0.000 0.543 357 H N 2.730 122.110 119.070 0.517 0.000 2.646 357 H HA 0.403 4.959 4.556 -0.000 0.000 0.328 357 H C -1.188 174.204 175.328 0.107 0.000 0.998 357 H CA -0.946 55.252 56.048 0.250 0.000 1.225 357 H CB 1.794 31.603 29.762 0.079 0.000 1.457 357 H HN 0.250 nan 8.280 nan 0.000 0.505 358 L N 3.501 124.632 121.223 -0.153 0.000 2.262 358 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 358 L C -0.180 176.438 176.870 -0.420 0.000 1.035 358 L CA -0.099 54.322 54.840 -0.697 0.000 0.820 358 L CB 0.959 42.119 42.059 -1.497 0.000 1.204 358 L HN 0.438 nan 8.230 nan 0.000 0.424 359 T N 6.544 120.922 114.554 -0.293 0.000 2.743 359 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 359 T C 0.029 174.593 174.700 -0.226 0.000 0.945 359 T CA -0.172 61.792 62.100 -0.226 0.000 1.030 359 T CB 0.340 69.129 68.868 -0.132 0.000 0.912 359 T HN 0.416 nan 8.240 nan 0.000 0.483 360 L N 3.819 124.898 121.223 -0.239 0.000 2.289 360 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 360 L C -0.010 176.807 176.870 -0.088 0.000 1.049 360 L CA -1.017 53.713 54.840 -0.183 0.000 0.804 360 L CB 0.674 42.580 42.059 -0.254 0.000 1.195 360 L HN 0.586 nan 8.230 nan 0.000 0.428 361 F N 5.482 125.353 119.950 -0.131 0.000 2.472 361 F HA 0.435 4.962 4.527 -0.000 0.000 0.364 361 F C -0.221 175.538 175.800 -0.069 0.000 1.090 361 F CA -0.306 57.639 58.000 -0.092 0.000 1.188 361 F CB 0.272 39.225 39.000 -0.077 0.000 1.105 361 F HN 0.212 nan 8.300 nan 0.000 0.536 362 I N 6.308 126.368 120.570 -0.851 0.000 2.420 362 I HA 0.159 4.329 4.170 -0.000 0.000 0.282 362 I C -0.207 175.378 176.117 -0.885 0.000 1.019 362 I CA -0.754 60.145 61.300 -0.667 0.000 1.130 362 I CB 1.420 39.244 38.000 -0.292 0.000 1.262 362 I HN 0.590 nan 8.210 nan 0.000 0.454 363 E N 6.766 126.440 120.200 -0.876 0.000 2.493 363 E HA -0.058 4.292 4.350 -0.000 0.000 0.255 363 E C 0.297 176.778 176.600 -0.197 0.000 0.999 363 E CA 0.400 56.515 56.400 -0.475 0.000 0.934 363 E CB 0.268 29.898 29.700 -0.118 0.000 0.940 363 E HN 0.570 nan 8.360 nan 0.000 0.473 364 N N 3.128 121.760 118.700 -0.114 0.000 2.815 364 N HA -0.243 4.497 4.740 -0.000 0.000 0.247 364 N C 0.714 176.205 175.510 -0.032 0.000 1.030 364 N CA 1.193 54.224 53.050 -0.031 0.000 0.881 364 N CB -1.450 37.044 38.487 0.011 0.000 1.134 364 N HN 0.863 nan 8.380 nan 0.000 0.582 365 G N 0.076 108.820 108.800 -0.094 0.000 2.180 365 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.263 365 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.263 365 G C 0.146 175.060 174.900 0.024 0.000 0.989 365 G CA 0.955 46.027 45.100 -0.047 0.000 0.692 365 G HN 0.623 nan 8.290 nan 0.000 0.526 366 R N 0.400 120.925 120.500 0.042 0.000 2.220 366 R HA 0.579 4.919 4.340 -0.000 0.000 0.340 366 R C 0.302 176.686 176.300 0.139 0.000 1.076 366 R CA -0.666 55.500 56.100 0.111 0.000 0.920 366 R CB -0.094 30.295 30.300 0.148 0.000 1.062 366 R HN 0.269 nan 8.270 nan 0.000 0.469 367 I N 6.461 127.104 120.570 0.121 0.000 2.291 367 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 367 I C -0.748 175.394 176.117 0.042 0.000 1.050 367 I CA -0.545 60.824 61.300 0.114 0.000 1.245 367 I CB 0.726 38.830 38.000 0.174 0.000 1.405 367 I HN 0.462 nan 8.210 nan 0.000 0.478 368 L N 6.040 127.221 121.223 -0.071 0.000 2.518 368 L HA 0.508 4.848 4.340 -0.000 0.000 0.257 368 L C -1.380 175.193 176.870 -0.495 0.000 0.980 368 L CA -0.447 54.205 54.840 -0.314 0.000 0.837 368 L CB 2.217 43.971 42.059 -0.508 0.000 1.410 368 L HN 0.247 nan 8.230 nan 0.000 0.410 369 D N 2.424 122.614 120.400 -0.351 0.000 2.325 369 D HA 0.313 4.953 4.640 -0.000 0.000 0.251 369 D C -1.113 174.977 176.300 -0.349 0.000 1.196 369 D CA 0.739 54.600 54.000 -0.233 0.000 0.866 369 D CB 0.301 41.046 40.800 -0.093 0.000 1.101 369 D HN 0.271 nan 8.370 nan 0.000 0.476 370 Y N 1.897 122.219 120.300 0.036 0.000 2.496 370 Y HA 0.375 4.924 4.550 -0.000 0.000 0.331 370 Y C -1.749 174.167 175.900 0.028 0.000 1.140 370 Y CA -2.654 55.466 58.100 0.033 0.000 1.166 370 Y CB 0.602 39.081 38.460 0.032 0.000 1.249 370 Y HN 0.220 nan 8.280 nan 0.000 0.479 371 P HA 0.160 nan 4.420 nan 0.000 0.267 371 P C -0.042 177.322 177.300 0.106 0.000 1.205 371 P CA 1.304 64.471 63.100 0.112 0.000 0.765 371 P CB 0.745 32.500 31.700 0.092 0.000 0.828 372 A N 3.290 126.156 122.820 0.077 0.000 3.396 372 A HA -0.259 4.061 4.320 -0.000 0.000 0.267 372 A C 0.618 178.247 177.584 0.075 0.000 1.139 372 A CA 1.163 53.238 52.037 0.064 0.000 1.115 372 A CB -2.111 16.919 19.000 0.051 0.000 1.133 372 A HN 0.627 nan 8.150 nan 0.000 0.920 373 R N -0.682 119.886 120.500 0.113 0.000 2.655 373 R HA 0.251 4.591 4.340 -0.000 0.000 0.261 373 R C -2.963 173.424 176.300 0.144 0.000 1.624 373 R CA -1.067 55.111 56.100 0.129 0.000 1.655 373 R CB 1.368 31.759 30.300 0.153 0.000 1.356 373 R HN 0.314 nan 8.270 nan 0.000 0.684 374 P HA 0.003 nan 4.420 nan 0.000 0.244 374 P C 0.778 178.112 177.300 0.056 0.000 1.723 374 P CA 0.196 63.328 63.100 0.054 0.000 1.110 374 P CB 0.099 31.823 31.700 0.041 0.000 1.972 375 L N 0.839 122.107 121.223 0.076 0.000 2.046 375 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 375 L C 2.661 179.573 176.870 0.070 0.000 1.077 375 L CA 1.700 56.584 54.840 0.073 0.000 0.747 375 L CB -0.828 41.301 42.059 0.117 0.000 0.896 375 L HN 0.198 nan 8.230 nan 0.000 0.432 376 K N -0.197 120.237 120.400 0.056 0.000 2.057 376 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 376 K C 2.095 178.767 176.600 0.121 0.000 1.050 376 K CA 1.707 58.053 56.287 0.098 0.000 0.935 376 K CB 0.009 32.533 32.500 0.039 0.000 0.715 376 K HN 0.165 nan 8.250 nan 0.000 0.439 377 T N -0.039 114.560 114.554 0.075 0.000 2.777 377 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 377 T C 1.726 176.479 174.700 0.088 0.000 1.040 377 T CA 1.342 63.489 62.100 0.078 0.000 1.141 377 T CB -0.576 68.321 68.868 0.049 0.000 0.868 377 T HN 0.520 nan 8.240 nan 0.000 0.444 378 G N 1.624 110.463 108.800 0.065 0.000 2.476 378 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 378 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 378 G C 1.449 176.373 174.900 0.039 0.000 1.164 378 G CA 0.696 45.821 45.100 0.041 0.000 0.768 378 G HN 0.464 nan 8.290 nan 0.000 0.560 379 L N -0.425 120.835 121.223 0.062 0.000 2.201 379 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 379 L C 2.654 179.664 176.870 0.233 0.000 1.105 379 L CA 0.161 55.026 54.840 0.042 0.000 0.775 379 L CB -0.304 41.812 42.059 0.095 0.000 0.913 379 L HN 0.217 nan 8.230 nan 0.000 0.440 380 L N -0.325 121.066 121.223 0.279 0.000 2.044 380 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 380 L C 2.586 179.571 176.870 0.192 0.000 1.075 380 L CA 1.702 56.714 54.840 0.286 0.000 0.747 380 L CB -0.508 41.672 42.059 0.202 0.000 0.903 380 L HN 0.109 nan 8.230 nan 0.000 0.435 381 E N 0.068 120.347 120.200 0.133 0.000 2.058 381 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 381 E C 2.332 178.999 176.600 0.112 0.000 0.997 381 E CA 1.947 58.407 56.400 0.101 0.000 0.801 381 E CB -0.406 29.337 29.700 0.072 0.000 0.746 381 E HN 0.582 nan 8.360 nan 0.000 0.450 382 I N 0.933 121.570 120.570 0.111 0.000 2.286 382 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 382 I C 2.444 178.710 176.117 0.248 0.000 1.115 382 I CA 1.000 62.380 61.300 0.134 0.000 1.392 382 I CB -0.335 37.679 38.000 0.024 0.000 1.065 382 I HN -0.003 nan 8.210 nan 0.000 0.418 383 A N 0.871 123.862 122.820 0.285 0.000 1.933 383 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 383 A C 2.283 179.934 177.584 0.113 0.000 1.175 383 A CA 1.555 53.703 52.037 0.185 0.000 0.628 383 A CB -0.408 18.720 19.000 0.213 0.000 0.814 383 A HN 0.351 nan 8.150 nan 0.000 0.444 384 K N -0.402 120.073 120.400 0.125 0.000 2.217 384 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 384 K C 1.599 178.245 176.600 0.078 0.000 1.051 384 K CA 1.498 57.837 56.287 0.087 0.000 0.952 384 K CB -0.235 32.313 32.500 0.081 0.000 0.736 384 K HN 0.833 nan 8.250 nan 0.000 0.453 385 I N -2.631 118.004 120.570 0.108 0.000 4.057 385 I HA 0.143 4.313 4.170 -0.000 0.000 0.334 385 I C 0.370 176.571 176.117 0.140 0.000 1.308 385 I CA -0.465 60.896 61.300 0.102 0.000 1.125 385 I CB -0.049 38.009 38.000 0.097 0.000 1.034 385 I HN -0.095 nan 8.210 nan 0.000 0.401 386 H N 3.066 122.172 119.070 0.060 0.000 2.803 386 H HA 0.250 4.806 4.556 -0.000 0.000 0.330 386 H C 0.884 176.229 175.328 0.027 0.000 1.057 386 H CA 0.106 56.198 56.048 0.072 0.000 1.458 386 H CB 1.014 30.854 29.762 0.131 0.000 1.470 386 H HN -0.005 nan 8.280 nan 0.000 0.560 387 K N 3.543 123.672 120.400 -0.452 0.000 1.964 387 K HA -0.002 4.318 4.320 -0.000 0.000 0.218 387 K C 1.479 177.755 176.600 -0.540 0.000 1.043 387 K CA 1.118 57.183 56.287 -0.369 0.000 0.966 387 K CB -0.802 31.583 32.500 -0.191 0.000 0.739 387 K HN 0.784 nan 8.250 nan 0.000 0.443 388 G N 1.544 109.907 108.800 -0.729 0.000 2.529 388 G HA2 0.083 4.043 3.960 -0.000 0.000 0.234 388 G HA3 0.083 4.043 3.960 -0.000 0.000 0.234 388 G C -0.225 174.510 174.900 -0.274 0.000 1.527 388 G CA 0.283 45.176 45.100 -0.346 0.000 1.062 388 G HN 0.423 nan 8.290 nan 0.000 0.558 389 D N -2.017 118.424 120.400 0.068 0.000 2.689 389 D HA 0.597 5.237 4.640 -0.000 0.000 0.255 389 D C -0.877 175.605 176.300 0.304 0.000 1.113 389 D CA -0.806 53.231 54.000 0.063 0.000 1.115 389 D CB 0.625 41.409 40.800 -0.027 0.000 1.334 389 D HN 0.136 nan 8.370 nan 0.000 0.621 390 F N -0.870 119.084 119.950 0.006 0.000 2.497 390 F HA 0.593 5.120 4.527 -0.000 0.000 0.331 390 F C 0.422 176.162 175.800 -0.099 0.000 1.060 390 F CA -1.117 56.808 58.000 -0.126 0.000 0.989 390 F CB 1.198 40.032 39.000 -0.276 0.000 1.245 390 F HN 0.074 nan 8.300 nan 0.000 0.486 391 R N 1.819 122.356 120.500 0.061 0.000 2.502 391 R HA 0.514 4.854 4.340 -0.000 0.000 0.298 391 R C -1.268 175.024 176.300 -0.014 0.000 1.018 391 R CA -0.634 55.461 56.100 -0.008 0.000 0.899 391 R CB 2.187 32.415 30.300 -0.120 0.000 1.181 391 R HN 0.511 nan 8.270 nan 0.000 0.444 392 I N 3.026 123.629 120.570 0.055 0.000 2.396 392 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 392 I C 1.234 177.363 176.117 0.020 0.000 1.056 392 I CA 0.020 61.355 61.300 0.058 0.000 1.365 392 I CB 1.198 39.286 38.000 0.147 0.000 1.407 392 I HN 0.611 nan 8.210 nan 0.000 0.509 393 T N 2.655 117.201 114.554 -0.013 0.000 2.874 393 T HA 0.426 4.776 4.350 -0.000 0.000 0.281 393 T C 1.065 175.762 174.700 -0.005 0.000 0.994 393 T CA -0.413 61.677 62.100 -0.017 0.000 1.015 393 T CB 1.736 70.579 68.868 -0.041 0.000 1.028 393 T HN 0.629 nan 8.240 nan 0.000 0.523 394 A N 1.185 124.001 122.820 -0.007 0.000 2.239 394 A HA 0.079 4.399 4.320 -0.000 0.000 0.209 394 A C 1.667 179.244 177.584 -0.010 0.000 1.171 394 A CA 0.345 52.376 52.037 -0.009 0.000 0.768 394 A CB -0.665 18.325 19.000 -0.017 0.000 0.790 394 A HN 0.819 nan 8.150 nan 0.000 0.478 395 N N -0.130 118.565 118.700 -0.009 0.000 2.238 395 N HA 0.113 4.853 4.740 -0.000 0.000 0.222 395 N C -0.527 174.979 175.510 -0.005 0.000 1.133 395 N CA 0.124 53.175 53.050 0.001 0.000 0.854 395 N CB 0.420 38.914 38.487 0.012 0.000 1.041 395 N HN 0.525 nan 8.380 nan 0.000 0.510 396 Q N -0.595 119.197 119.800 -0.014 0.000 2.502 396 Q HA -0.156 4.184 4.340 -0.000 0.000 0.273 396 Q C -0.678 175.284 176.000 -0.064 0.000 1.127 396 Q CA 0.735 56.524 55.803 -0.024 0.000 0.952 396 Q CB -1.233 27.490 28.738 -0.025 0.000 1.333 396 Q HN 0.358 nan 8.270 nan 0.000 0.494 397 N N -0.102 118.560 118.700 -0.064 0.000 2.592 397 N HA 0.760 5.500 4.740 -0.000 0.000 0.292 397 N C -1.123 174.318 175.510 -0.115 0.000 1.260 397 N CA -0.668 52.318 53.050 -0.108 0.000 0.910 397 N CB 1.182 39.623 38.487 -0.077 0.000 1.257 397 N HN 0.058 nan 8.380 nan 0.000 0.569 398 L N 0.819 121.931 121.223 -0.185 0.000 2.410 398 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 398 L C -1.262 175.414 176.870 -0.324 0.000 0.983 398 L CA -0.358 54.321 54.840 -0.268 0.000 0.822 398 L CB 1.280 43.091 42.059 -0.413 0.000 1.285 398 L HN 0.446 nan 8.230 nan 0.000 0.409 399 I N 5.813 126.210 120.570 -0.288 0.000 2.339 399 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 399 I C -0.410 175.532 176.117 -0.293 0.000 0.994 399 I CA -0.450 60.687 61.300 -0.273 0.000 1.191 399 I CB 1.482 39.353 38.000 -0.215 0.000 1.343 399 I HN 0.464 nan 8.210 nan 0.000 0.458 400 I N 6.465 126.819 120.570 -0.360 0.000 2.294 400 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 400 I C 0.657 176.757 176.117 -0.029 0.000 1.098 400 I CA 0.139 61.228 61.300 -0.352 0.000 1.277 400 I CB 0.601 38.273 38.000 -0.547 0.000 1.434 400 I HN 0.617 nan 8.210 nan 0.000 0.498 401 A N 4.663 127.602 122.820 0.197 0.000 2.304 401 A HA 0.678 4.998 4.320 -0.000 0.000 0.301 401 A C 0.966 178.889 177.584 0.565 0.000 1.132 401 A CA 0.026 52.295 52.037 0.387 0.000 0.819 401 A CB 0.620 19.652 19.000 0.053 0.000 1.094 401 A HN 1.042 nan 8.150 nan 0.000 0.492 402 G N 0.615 109.775 108.800 0.602 0.000 2.333 402 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.296 402 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.296 402 G C -0.150 174.947 174.900 0.328 0.000 1.059 402 G CA 0.122 45.419 45.100 0.329 0.000 1.050 402 G HN 1.355 nan 8.290 nan 0.000 0.508 403 V N 1.280 121.436 119.914 0.403 0.000 2.406 403 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 403 V C -1.356 174.901 176.094 0.271 0.000 1.043 403 V CA -1.655 60.886 62.300 0.401 0.000 0.915 403 V CB 1.598 33.736 31.823 0.526 0.000 0.988 403 V HN 0.236 nan 8.190 nan 0.000 0.466 404 P HA 0.057 nan 4.420 nan 0.000 0.268 404 P C 0.925 178.285 177.300 0.101 0.000 1.205 404 P CA 0.021 63.200 63.100 0.132 0.000 0.771 404 P CB 0.742 32.487 31.700 0.075 0.000 0.858 405 E N 2.102 122.382 120.200 0.134 0.000 2.171 405 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 405 E C 1.370 177.876 176.600 -0.156 0.000 0.997 405 E CA 1.950 58.314 56.400 -0.060 0.000 0.810 405 E CB -0.207 29.543 29.700 0.083 0.000 0.738 405 E HN 0.474 nan 8.360 nan 0.000 0.467 406 S N 0.075 115.741 115.700 -0.057 0.000 2.442 406 S HA -0.111 4.359 4.470 -0.000 0.000 0.236 406 S C 1.418 175.980 174.600 -0.063 0.000 1.007 406 S CA 0.886 59.050 58.200 -0.060 0.000 0.965 406 S CB -0.014 63.174 63.200 -0.020 0.000 0.773 406 S HN 0.255 nan 8.310 nan 0.000 0.504 407 E N 1.385 121.560 120.200 -0.043 0.000 2.452 407 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 407 E C 1.550 178.134 176.600 -0.027 0.000 1.022 407 E CA 0.093 56.494 56.400 0.002 0.000 0.890 407 E CB -0.162 29.589 29.700 0.085 0.000 0.918 407 E HN 0.592 nan 8.360 nan 0.000 0.496 408 K N 1.240 121.519 120.400 -0.203 0.000 2.089 408 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 408 K C 2.085 178.588 176.600 -0.161 0.000 1.048 408 K CA 1.672 57.714 56.287 -0.408 0.000 0.926 408 K CB -0.170 31.706 32.500 -1.040 0.000 0.714 408 K HN 0.059 nan 8.250 nan 0.000 0.448 409 A N 1.457 124.187 122.820 -0.150 0.000 1.930 409 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 409 A C 1.900 179.491 177.584 0.011 0.000 1.175 409 A CA 1.302 53.299 52.037 -0.067 0.000 0.627 409 A CB -0.185 18.764 19.000 -0.085 0.000 0.815 409 A HN 0.180 nan 8.150 nan 0.000 0.443 410 K N -0.313 120.102 120.400 0.024 0.000 1.973 410 K HA -0.077 4.242 4.320 -0.000 0.000 0.212 410 K C 1.853 178.504 176.600 0.085 0.000 1.047 410 K CA 1.433 57.750 56.287 0.051 0.000 0.937 410 K CB -0.355 32.179 32.500 0.057 0.000 0.721 410 K HN 0.335 nan 8.250 nan 0.000 0.440 411 I N 1.764 122.414 120.570 0.133 0.000 2.118 411 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 411 I C 2.406 178.609 176.117 0.142 0.000 1.070 411 I CA 1.671 63.063 61.300 0.154 0.000 1.327 411 I CB -1.108 37.048 38.000 0.260 0.000 1.034 411 I HN 0.378 nan 8.210 nan 0.000 0.405 412 E N 0.832 121.176 120.200 0.241 0.000 2.204 412 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 412 E C 2.258 178.918 176.600 0.100 0.000 0.990 412 E CA 1.093 57.623 56.400 0.218 0.000 0.821 412 E CB 0.074 29.977 29.700 0.338 0.000 0.750 412 E HN 0.354 nan 8.360 nan 0.000 0.477 413 K N 0.411 120.855 120.400 0.074 0.000 2.025 413 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 413 K C 2.172 178.792 176.600 0.034 0.000 1.049 413 K CA 1.285 57.599 56.287 0.045 0.000 0.933 413 K CB -0.093 32.428 32.500 0.035 0.000 0.714 413 K HN 0.171 nan 8.250 nan 0.000 0.438 414 I N 0.956 121.547 120.570 0.035 0.000 2.127 414 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 414 I C 2.524 178.644 176.117 0.004 0.000 1.075 414 I CA 1.334 62.647 61.300 0.023 0.000 1.334 414 I CB -0.444 37.573 38.000 0.028 0.000 1.040 414 I HN 0.217 nan 8.210 nan 0.000 0.405 415 A N 0.565 123.375 122.820 -0.016 0.000 1.908 415 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 415 A C 2.301 179.870 177.584 -0.024 0.000 1.181 415 A CA 2.115 54.121 52.037 -0.051 0.000 0.627 415 A CB -0.528 18.410 19.000 -0.104 0.000 0.818 415 A HN 0.272 nan 8.150 nan 0.000 0.445 416 K N -0.177 120.222 120.400 -0.001 0.000 2.026 416 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 416 K C 1.978 178.586 176.600 0.013 0.000 1.048 416 K CA 1.769 58.061 56.287 0.009 0.000 0.929 416 K CB -0.161 32.353 32.500 0.023 0.000 0.713 416 K HN 0.646 nan 8.250 nan 0.000 0.439 417 E N -0.564 119.645 120.200 0.016 0.000 2.150 417 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 417 E C 1.631 178.244 176.600 0.022 0.000 0.985 417 E CA 1.110 57.522 56.400 0.019 0.000 0.814 417 E CB 0.117 29.829 29.700 0.021 0.000 0.752 417 E HN 0.170 nan 8.360 nan 0.000 0.466 418 S N -0.603 115.109 115.700 0.019 0.000 2.561 418 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 418 S C 1.392 176.012 174.600 0.033 0.000 0.977 418 S CA 0.588 58.804 58.200 0.026 0.000 0.926 418 S CB 0.472 63.683 63.200 0.018 0.000 0.769 418 S HN 0.526 nan 8.310 nan 0.000 0.533 419 G N 1.077 109.892 108.800 0.025 0.000 2.159 419 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 419 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 419 G C 0.617 175.533 174.900 0.026 0.000 0.977 419 G CA 0.350 45.469 45.100 0.032 0.000 0.652 419 G HN 0.502 nan 8.290 nan 0.000 0.531 420 L N -0.697 120.527 121.223 0.001 0.000 2.376 420 L HA 0.294 4.634 4.340 -0.000 0.000 0.219 420 L C 2.517 179.372 176.870 -0.026 0.000 1.133 420 L CA 1.053 55.876 54.840 -0.028 0.000 0.816 420 L CB -0.087 41.925 42.059 -0.079 0.000 0.933 420 L HN 0.384 nan 8.230 nan 0.000 0.449 421 M N -1.119 118.471 119.600 -0.017 0.000 2.484 421 M HA 0.147 4.627 4.480 -0.000 0.000 0.307 421 M C -0.277 176.029 176.300 0.009 0.000 1.149 421 M CA -0.327 54.963 55.300 -0.017 0.000 0.972 421 M CB 0.255 32.832 32.600 -0.038 0.000 1.400 421 M HN 0.039 nan 8.290 nan 0.000 0.508 422 N N 2.175 120.893 118.700 0.030 0.000 2.458 422 N HA 0.184 4.924 4.740 -0.000 0.000 0.258 422 N C -0.201 175.321 175.510 0.019 0.000 1.219 422 N CA 0.241 53.307 53.050 0.026 0.000 0.902 422 N CB 0.783 39.292 38.487 0.036 0.000 1.076 422 N HN 0.246 nan 8.380 nan 0.000 0.455 423 A N 1.655 124.469 122.820 -0.009 0.000 2.401 423 A HA 0.477 4.797 4.320 -0.000 0.000 0.259 423 A C 0.329 177.870 177.584 -0.072 0.000 1.103 423 A CA -0.455 51.557 52.037 -0.042 0.000 0.789 423 A CB 0.146 19.124 19.000 -0.036 0.000 1.035 423 A HN 0.500 nan 8.150 nan 0.000 0.491 424 V N 0.019 119.842 119.914 -0.151 0.000 3.126 424 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 424 V C 0.298 176.264 176.094 -0.212 0.000 1.138 424 V CA -0.255 61.918 62.300 -0.212 0.000 1.034 424 V CB 1.107 32.683 31.823 -0.412 0.000 1.075 424 V HN 1.183 nan 8.190 nan 0.000 0.442 425 T N -1.121 113.321 114.554 -0.186 0.000 2.813 425 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 425 T C -1.800 172.798 174.700 -0.169 0.000 1.036 425 T CA -0.819 61.197 62.100 -0.139 0.000 1.044 425 T CB 0.746 69.551 68.868 -0.104 0.000 0.993 425 T HN 0.623 nan 8.240 nan 0.000 0.535 426 P HA -0.071 nan 4.420 nan 0.000 0.222 426 P C 1.674 178.924 177.300 -0.084 0.000 1.147 426 P CA 0.615 63.661 63.100 -0.090 0.000 0.790 426 P CB 0.074 31.786 31.700 0.020 0.000 0.780 427 Q N 0.358 120.130 119.800 -0.046 0.000 2.050 427 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 427 Q C 2.310 178.251 176.000 -0.098 0.000 0.980 427 Q CA 1.749 57.531 55.803 -0.035 0.000 0.840 427 Q CB -0.765 27.943 28.738 -0.051 0.000 0.898 427 Q HN 0.008 nan 8.270 nan 0.000 0.424 428 R N -0.130 120.272 120.500 -0.165 0.000 2.120 428 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 428 R C 1.852 177.999 176.300 -0.256 0.000 1.123 428 R CA 1.595 57.581 56.100 -0.191 0.000 0.975 428 R CB -0.027 30.119 30.300 -0.256 0.000 0.866 428 R HN 0.398 nan 8.270 nan 0.000 0.446 429 E N -0.491 119.473 120.200 -0.393 0.000 2.274 429 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 429 E C 0.409 176.954 176.600 -0.093 0.000 0.996 429 E CA 0.924 57.122 56.400 -0.338 0.000 0.840 429 E CB 0.098 29.596 29.700 -0.336 0.000 0.772 429 E HN 0.428 nan 8.360 nan 0.000 0.491 430 N N -0.197 118.439 118.700 -0.107 0.000 2.273 430 N HA 0.098 4.838 4.740 -0.000 0.000 0.231 430 N C -1.155 174.358 175.510 0.006 0.000 1.134 430 N CA -0.089 52.919 53.050 -0.069 0.000 0.856 430 N CB 1.176 39.569 38.487 -0.158 0.000 1.068 430 N HN -0.164 nan 8.380 nan 0.000 0.510 431 S N 0.669 116.390 115.700 0.035 0.000 2.501 431 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 431 S C -0.686 173.967 174.600 0.088 0.000 1.096 431 S CA -0.630 57.606 58.200 0.059 0.000 1.063 431 S CB 1.819 65.050 63.200 0.052 0.000 1.042 431 S HN 0.182 nan 8.310 nan 0.000 0.494 432 M N 2.352 121.997 119.600 0.076 0.000 2.520 432 M HA 0.749 5.229 4.480 -0.000 0.000 0.283 432 M C -2.034 174.305 176.300 0.065 0.000 1.237 432 M CA -0.468 54.872 55.300 0.067 0.000 0.885 432 M CB 1.870 34.496 32.600 0.044 0.000 1.727 432 M HN 0.763 nan 8.290 nan 0.000 0.468 433 A N 1.875 124.731 122.820 0.060 0.000 2.539 433 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 433 A C -0.708 176.899 177.584 0.038 0.000 1.073 433 A CA -0.724 51.350 52.037 0.061 0.000 0.700 433 A CB 0.672 19.731 19.000 0.098 0.000 1.296 433 A HN 1.210 nan 8.150 nan 0.000 0.405 434 C N 0.207 119.521 119.300 0.024 0.000 2.470 434 C HA 0.627 5.086 4.460 -0.000 0.000 0.350 434 C C 1.752 176.743 174.990 0.001 0.000 1.341 434 C CA 0.001 59.021 59.018 0.004 0.000 2.440 434 C CB -0.236 27.494 27.740 -0.017 0.000 2.295 434 C HN 0.771 nan 8.230 nan 0.000 0.645 435 V N 1.392 121.299 119.914 -0.012 0.000 2.233 435 V HA -0.100 4.019 4.120 -0.000 0.000 0.247 435 V C 2.026 178.076 176.094 -0.072 0.000 1.050 435 V CA 2.689 64.966 62.300 -0.039 0.000 1.010 435 V CB -1.415 30.392 31.823 -0.028 0.000 0.637 435 V HN 1.407 nan 8.190 nan 0.000 0.444 436 S N -1.563 114.069 115.700 -0.113 0.000 3.762 436 S HA -0.260 4.210 4.470 -0.000 0.000 0.627 436 S C -0.209 174.263 174.600 -0.213 0.000 2.389 436 S CA 0.942 59.005 58.200 -0.229 0.000 3.978 436 S CB -1.410 61.676 63.200 -0.190 0.000 0.234 436 S HN 0.303 nan 8.310 nan 0.000 0.960 437 F N 3.603 123.538 119.950 -0.025 0.000 2.496 437 F HA 0.347 4.875 4.527 0.000 0.000 0.344 437 F C -0.416 175.344 175.800 -0.067 0.000 1.155 437 F CA -0.813 57.169 58.000 -0.030 0.000 1.302 437 F CB 0.063 39.062 39.000 -0.003 0.000 1.159 437 F HN 0.356 nan 8.300 nan 0.000 0.595 438 P HA -0.007 nan 4.420 nan 0.000 0.245 438 P C 0.948 178.327 177.300 0.131 0.000 1.203 438 P CA 0.897 64.115 63.100 0.197 0.000 0.792 438 P CB -0.020 31.778 31.700 0.163 0.000 0.997 439 T N -3.640 110.890 114.554 -0.040 0.000 3.054 439 T HA 0.032 4.382 4.350 -0.000 0.000 0.259 439 T C 1.048 175.765 174.700 0.028 0.000 1.092 439 T CA -0.078 62.011 62.100 -0.019 0.000 1.121 439 T CB -1.226 67.556 68.868 -0.143 0.000 0.912 439 T HN 0.034 nan 8.240 nan 0.000 0.489 440 C N 4.470 123.757 119.300 -0.022 0.000 2.514 440 C HA 0.462 4.922 4.460 -0.000 0.000 0.392 440 C C -0.571 174.407 174.990 -0.020 0.000 1.294 440 C CA -1.825 57.170 59.018 -0.039 0.000 1.957 440 C CB 1.072 28.742 27.740 -0.116 0.000 2.541 440 C HN 0.390 nan 8.230 nan 0.000 0.569 441 P HA 0.012 nan 4.420 nan 0.000 0.235 441 P C 0.802 178.103 177.300 0.002 0.000 1.177 441 P CA 1.143 64.262 63.100 0.032 0.000 0.785 441 P CB 0.123 31.847 31.700 0.040 0.000 0.885 442 L N -1.002 120.192 121.223 -0.048 0.000 2.607 442 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 442 L C 1.185 177.973 176.870 -0.135 0.000 1.123 442 L CA -0.482 54.322 54.840 -0.061 0.000 0.890 442 L CB -0.438 41.590 42.059 -0.052 0.000 1.103 442 L HN -0.167 nan 8.230 nan 0.000 0.468 443 A N 0.286 122.941 122.820 -0.273 0.000 2.511 443 A HA 0.278 4.598 4.320 -0.000 0.000 0.242 443 A C 0.972 178.302 177.584 -0.422 0.000 1.069 443 A CA 0.253 51.943 52.037 -0.579 0.000 0.763 443 A CB 0.449 18.660 19.000 -1.315 0.000 1.001 443 A HN 0.345 nan 8.150 nan 0.000 0.498 444 M N 1.234 120.662 119.600 -0.286 0.000 2.638 444 M HA 0.302 4.782 4.480 -0.000 0.000 0.256 444 M C 0.698 177.015 176.300 0.029 0.000 1.282 444 M CA 1.048 56.322 55.300 -0.043 0.000 1.155 444 M CB 0.414 33.000 32.600 -0.024 0.000 1.345 444 M HN 0.783 nan 8.290 nan 0.000 0.523 445 A N 0.074 122.829 122.820 -0.108 0.000 2.566 445 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 445 A C -0.912 176.693 177.584 0.034 0.000 1.112 445 A CA -0.825 51.184 52.037 -0.046 0.000 0.707 445 A CB 1.224 19.890 19.000 -0.557 0.000 1.302 445 A HN 0.098 nan 8.150 nan 0.000 0.409 446 E N -0.196 120.127 120.200 0.205 0.000 2.398 446 E HA 0.406 4.756 4.350 -0.000 0.000 0.263 446 E C 0.705 177.410 176.600 0.175 0.000 1.046 446 E CA 0.765 57.323 56.400 0.264 0.000 0.908 446 E CB 1.500 31.376 29.700 0.293 0.000 0.963 446 E HN 0.773 nan 8.360 nan 0.000 0.431 447 A N 2.426 125.353 122.820 0.179 0.000 1.761 447 A HA -0.006 4.314 4.320 -0.000 0.000 0.168 447 A C 1.781 179.488 177.584 0.204 0.000 1.884 447 A CA 0.569 52.713 52.037 0.179 0.000 1.217 447 A CB -0.412 18.632 19.000 0.073 0.000 0.934 447 A HN 0.617 nan 8.150 nan 0.000 0.682 448 E N 0.577 120.849 120.200 0.120 0.000 2.070 448 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 448 E C 1.746 178.424 176.600 0.130 0.000 1.004 448 E CA 1.690 58.150 56.400 0.100 0.000 0.805 448 E CB -0.184 29.544 29.700 0.046 0.000 0.744 448 E HN 0.502 nan 8.360 nan 0.000 0.451 449 R N -0.837 119.759 120.500 0.159 0.000 2.323 449 R HA -0.017 4.323 4.340 -0.000 0.000 0.198 449 R C 1.752 178.189 176.300 0.229 0.000 0.988 449 R CA 0.678 56.878 56.100 0.167 0.000 1.041 449 R CB -0.105 30.290 30.300 0.159 0.000 0.926 449 R HN 0.319 nan 8.270 nan 0.000 0.476 450 F N 0.140 120.143 119.950 0.088 0.000 2.559 450 F HA 0.098 4.625 4.527 0.000 0.000 0.286 450 F C 1.683 177.546 175.800 0.105 0.000 1.108 450 F CA 0.004 58.056 58.000 0.087 0.000 1.436 450 F CB 0.031 39.075 39.000 0.074 0.000 1.130 450 F HN -0.159 nan 8.300 nan 0.000 0.584 451 L N 1.821 123.057 121.223 0.022 0.000 2.012 451 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 451 L C -0.849 175.999 176.870 -0.037 0.000 1.073 451 L CA 2.297 57.121 54.840 -0.027 0.000 0.748 451 L CB -1.664 40.450 42.059 0.092 0.000 0.891 451 L HN -0.004 nan 8.230 nan 0.000 0.431 452 P HA -0.185 nan 4.420 nan 0.000 0.213 452 P C 1.891 179.154 177.300 -0.061 0.000 1.170 452 P CA 2.389 65.475 63.100 -0.022 0.000 0.902 452 P CB -0.220 31.471 31.700 -0.014 0.000 0.789 453 S N -1.866 113.794 115.700 -0.067 0.000 2.428 453 S HA -0.146 4.323 4.470 -0.000 0.000 0.230 453 S C 1.873 176.406 174.600 -0.113 0.000 1.014 453 S CA 0.616 58.775 58.200 -0.069 0.000 0.957 453 S CB -1.610 61.575 63.200 -0.025 0.000 0.784 453 S HN 0.035 nan 8.310 nan 0.000 0.499 454 F N 2.801 122.511 119.950 -0.399 0.000 2.163 454 F HA 0.142 4.669 4.527 0.000 0.000 0.297 454 F C 1.835 177.468 175.800 -0.279 0.000 1.094 454 F CA 0.715 58.414 58.000 -0.501 0.000 1.290 454 F CB -0.297 38.053 39.000 -1.084 0.000 1.017 454 F HN 0.086 nan 8.300 nan 0.000 0.483 455 I N 0.504 120.880 120.570 -0.324 0.000 2.676 455 I HA -0.199 3.971 4.170 -0.000 0.000 0.259 455 I C 1.778 177.740 176.117 -0.258 0.000 1.194 455 I CA 1.006 62.107 61.300 -0.331 0.000 1.473 455 I CB -1.431 36.479 38.000 -0.150 0.000 1.096 455 I HN 0.140 nan 8.210 nan 0.000 0.443 456 D N 0.995 121.282 120.400 -0.189 0.000 2.144 456 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 456 D C 1.894 178.101 176.300 -0.155 0.000 0.984 456 D CA 0.979 54.898 54.000 -0.135 0.000 0.834 456 D CB -0.163 40.584 40.800 -0.089 0.000 0.955 456 D HN 0.334 nan 8.370 nan 0.000 0.465 457 N N 0.417 118.991 118.700 -0.209 0.000 2.216 457 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 457 N C 1.847 177.216 175.510 -0.236 0.000 1.017 457 N CA 0.313 53.248 53.050 -0.192 0.000 0.861 457 N CB 0.186 38.575 38.487 -0.164 0.000 0.986 457 N HN 0.176 nan 8.380 nan 0.000 0.428 458 I N 1.693 122.033 120.570 -0.384 0.000 2.315 458 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 458 I C 1.581 177.584 176.117 -0.190 0.000 1.117 458 I CA 1.137 62.232 61.300 -0.342 0.000 1.404 458 I CB -0.932 36.779 38.000 -0.482 0.000 1.071 458 I HN 0.005 nan 8.210 nan 0.000 0.419 459 D N 1.203 121.499 120.400 -0.173 0.000 2.104 459 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 459 D C 1.884 178.138 176.300 -0.077 0.000 0.994 459 D CA 1.087 55.022 54.000 -0.109 0.000 0.830 459 D CB -0.292 40.446 40.800 -0.104 0.000 0.959 459 D HN 0.265 nan 8.370 nan 0.000 0.452 460 N N 0.513 119.164 118.700 -0.081 0.000 2.104 460 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 460 N C 2.122 177.607 175.510 -0.041 0.000 1.024 460 N CA 0.502 53.517 53.050 -0.059 0.000 0.853 460 N CB -0.464 37.990 38.487 -0.056 0.000 1.008 460 N HN 0.271 nan 8.380 nan 0.000 0.424 461 L N 0.234 121.439 121.223 -0.031 0.000 2.083 461 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 461 L C 2.300 179.235 176.870 0.109 0.000 1.083 461 L CA 0.779 55.645 54.840 0.044 0.000 0.752 461 L CB -0.303 41.778 42.059 0.035 0.000 0.899 461 L HN 0.143 nan 8.230 nan 0.000 0.433 462 M N -0.493 119.133 119.600 0.043 0.000 2.132 462 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 462 M C 2.608 178.935 176.300 0.044 0.000 1.065 462 M CA 1.817 57.160 55.300 0.072 0.000 1.122 462 M CB -1.215 31.403 32.600 0.030 0.000 1.365 462 M HN 0.285 nan 8.290 nan 0.000 0.411 463 A N 0.653 123.470 122.820 -0.005 0.000 1.865 463 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 463 A C 2.289 179.837 177.584 -0.060 0.000 1.191 463 A CA 2.234 54.252 52.037 -0.032 0.000 0.623 463 A CB -0.842 18.132 19.000 -0.043 0.000 0.826 463 A HN 0.520 nan 8.150 nan 0.000 0.444 464 K N -1.260 119.080 120.400 -0.101 0.000 2.173 464 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 464 K C 1.269 177.643 176.600 -0.377 0.000 1.046 464 K CA 1.808 57.953 56.287 -0.236 0.000 0.929 464 K CB -0.267 32.057 32.500 -0.293 0.000 0.720 464 K HN 0.695 nan 8.250 nan 0.000 0.453 465 H N -1.420 117.642 119.070 -0.013 0.000 2.529 465 H HA 0.136 4.692 4.556 -0.000 0.000 0.277 465 H C 0.853 176.149 175.328 -0.052 0.000 1.004 465 H CA 0.715 56.751 56.048 -0.019 0.000 1.167 465 H CB 0.956 30.724 29.762 0.010 0.000 1.445 465 H HN 0.528 nan 8.280 nan 0.000 0.554 466 G N 1.481 110.282 108.800 0.000 0.000 2.160 466 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 466 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 466 G C 0.807 175.678 174.900 -0.049 0.000 1.008 466 G CA 0.624 45.705 45.100 -0.032 0.000 0.724 466 G HN 0.436 nan 8.290 nan 0.000 0.514 467 V N -1.850 118.053 119.914 -0.019 0.000 3.006 467 V HA 0.519 4.639 4.120 -0.000 0.000 0.357 467 V C 1.884 177.982 176.094 0.007 0.000 1.377 467 V CA 1.024 63.296 62.300 -0.047 0.000 1.198 467 V CB -0.059 31.715 31.823 -0.081 0.000 1.216 467 V HN 0.894 nan 8.190 nan 0.000 0.520 468 S N -0.271 115.428 115.700 -0.003 0.000 2.465 468 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 468 S C 1.190 175.792 174.600 0.003 0.000 1.000 468 S CA 1.612 59.811 58.200 -0.002 0.000 0.964 468 S CB -0.419 62.770 63.200 -0.019 0.000 0.763 468 S HN 0.662 nan 8.310 nan 0.000 0.512 469 D N 0.769 121.170 120.400 0.001 0.000 2.350 469 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 469 D C 0.740 177.074 176.300 0.055 0.000 1.031 469 D CA 0.308 54.316 54.000 0.015 0.000 0.861 469 D CB 0.150 40.949 40.800 -0.002 0.000 0.926 469 D HN 0.439 nan 8.370 nan 0.000 0.520 470 E N 0.822 121.060 120.200 0.063 0.000 2.602 470 E HA 0.210 4.560 4.350 -0.000 0.000 0.255 470 E C 0.492 177.213 176.600 0.202 0.000 1.268 470 E CA -0.216 56.255 56.400 0.119 0.000 1.007 470 E CB 1.059 30.835 29.700 0.127 0.000 1.208 470 E HN 0.330 nan 8.360 nan 0.000 0.584 471 H N -1.924 117.256 119.070 0.183 0.000 3.046 471 H HA 0.528 5.084 4.556 -0.000 0.000 0.361 471 H C -1.142 174.212 175.328 0.044 0.000 1.235 471 H CA -0.742 55.353 56.048 0.077 0.000 1.146 471 H CB 0.534 30.313 29.762 0.028 0.000 1.859 471 H HN 0.272 nan 8.280 nan 0.000 0.548 472 I N 2.245 122.831 120.570 0.027 0.000 2.466 472 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 472 I C -0.022 176.104 176.117 0.015 0.000 1.026 472 I CA -1.231 59.988 61.300 -0.135 0.000 1.078 472 I CB 2.426 40.160 38.000 -0.443 0.000 1.249 472 I HN 0.310 nan 8.210 nan 0.000 0.429 473 V N 7.091 127.050 119.914 0.075 0.000 2.409 473 V HA 0.080 4.200 4.120 -0.000 0.000 0.270 473 V C 0.231 176.337 176.094 0.021 0.000 1.019 473 V CA 0.488 62.832 62.300 0.073 0.000 1.066 473 V CB 0.202 32.074 31.823 0.081 0.000 1.021 473 V HN 0.654 nan 8.190 nan 0.000 0.476 474 M N 6.932 126.544 119.600 0.020 0.000 2.181 474 M HA 0.580 5.060 4.480 -0.000 0.000 0.323 474 M C -0.535 175.802 176.300 0.062 0.000 1.004 474 M CA -0.381 54.938 55.300 0.032 0.000 0.941 474 M CB 1.262 33.877 32.600 0.025 0.000 1.579 474 M HN 0.559 nan 8.290 nan 0.000 0.427 475 R N 2.866 123.400 120.500 0.057 0.000 2.744 475 R HA 0.782 5.122 4.340 -0.000 0.000 0.279 475 R C -1.605 174.717 176.300 0.036 0.000 0.977 475 R CA -0.989 55.139 56.100 0.048 0.000 0.906 475 R CB 2.622 32.936 30.300 0.022 0.000 1.197 475 R HN 0.458 nan 8.270 nan 0.000 0.463 476 V N 1.276 121.212 119.914 0.037 0.000 2.444 476 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 476 V C -0.307 175.805 176.094 0.031 0.000 1.022 476 V CA -0.614 61.693 62.300 0.011 0.000 0.850 476 V CB 1.830 33.669 31.823 0.026 0.000 0.992 476 V HN 0.756 nan 8.190 nan 0.000 0.426 477 T N 3.276 117.848 114.554 0.030 0.000 2.797 477 T HA 0.479 4.829 4.350 -0.000 0.000 0.279 477 T C 1.290 176.013 174.700 0.038 0.000 0.991 477 T CA 0.386 62.495 62.100 0.015 0.000 0.979 477 T CB 1.470 70.326 68.868 -0.020 0.000 0.943 477 T HN 0.873 nan 8.240 nan 0.000 0.444 478 G N 2.705 111.500 108.800 -0.008 0.000 2.479 478 G HA2 0.026 3.986 3.960 -0.000 0.000 0.220 478 G HA3 0.026 3.986 3.960 -0.000 0.000 0.220 478 G C 0.803 175.652 174.900 -0.085 0.000 1.115 478 G CA 0.937 45.999 45.100 -0.063 0.000 0.757 478 G HN 1.115 nan 8.290 nan 0.000 0.560 479 C N -3.840 115.425 119.300 -0.057 0.000 3.311 479 C HA 0.624 5.084 4.460 -0.000 0.000 0.325 479 C C -1.818 173.126 174.990 -0.076 0.000 1.352 479 C CA -1.061 57.929 59.018 -0.046 0.000 1.308 479 C CB 1.623 29.316 27.740 -0.079 0.000 1.619 479 C HN 0.029 nan 8.230 nan 0.000 0.469 480 P HA -0.125 nan 4.420 nan 0.000 0.224 480 P C 0.989 178.209 177.300 -0.133 0.000 1.142 480 P CA 1.449 64.403 63.100 -0.242 0.000 0.778 480 P CB -0.076 31.295 31.700 -0.549 0.000 0.764 481 N N 0.494 119.135 118.700 -0.097 0.000 2.272 481 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 481 N C 1.584 177.054 175.510 -0.066 0.000 1.014 481 N CA 1.826 54.836 53.050 -0.066 0.000 0.870 481 N CB -0.871 37.584 38.487 -0.055 0.000 0.975 481 N HN 0.279 nan 8.380 nan 0.000 0.433 482 G N -0.346 108.410 108.800 -0.073 0.000 2.182 482 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 482 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 482 G C 1.047 175.912 174.900 -0.059 0.000 1.042 482 G CA 0.316 45.373 45.100 -0.072 0.000 0.775 482 G HN 0.409 nan 8.290 nan 0.000 0.501 483 C N -0.420 118.849 119.300 -0.051 0.000 2.422 483 C HA 0.209 4.669 4.460 -0.000 0.000 0.279 483 C C 2.930 177.900 174.990 -0.033 0.000 1.305 483 C CA 1.474 60.467 59.018 -0.042 0.000 1.757 483 C CB -0.910 26.807 27.740 -0.038 0.000 1.962 483 C HN 0.941 nan 8.230 nan 0.000 0.499 484 G N -0.404 108.379 108.800 -0.027 0.000 2.956 484 G HA2 0.050 4.010 3.960 -0.000 0.000 0.207 484 G HA3 0.050 4.010 3.960 -0.000 0.000 0.207 484 G C 0.793 175.682 174.900 -0.019 0.000 1.162 484 G CA -0.229 44.863 45.100 -0.013 0.000 0.796 484 G HN 0.693 nan 8.290 nan 0.000 0.527 485 R N -1.402 119.076 120.500 -0.036 0.000 3.516 485 R HA -0.258 4.082 4.340 -0.000 0.000 0.271 485 R C 1.677 177.950 176.300 -0.045 0.000 1.098 485 R CA 0.325 56.398 56.100 -0.044 0.000 0.732 485 R CB -2.046 28.231 30.300 -0.038 0.000 1.152 485 R HN 0.424 nan 8.270 nan 0.000 0.455 486 A N 0.265 123.053 122.820 -0.055 0.000 2.067 486 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 486 A C 1.826 179.347 177.584 -0.105 0.000 1.158 486 A CA 0.879 52.879 52.037 -0.061 0.000 0.661 486 A CB -0.048 18.914 19.000 -0.063 0.000 0.801 486 A HN 0.228 nan 8.150 nan 0.000 0.452 487 M N -0.752 118.770 119.600 -0.130 0.000 2.628 487 M HA 0.259 4.739 4.480 -0.000 0.000 0.232 487 M C 0.738 176.984 176.300 -0.089 0.000 1.128 487 M CA 0.771 55.978 55.300 -0.154 0.000 1.040 487 M CB -0.623 31.875 32.600 -0.170 0.000 1.608 487 M HN 0.367 nan 8.290 nan 0.000 0.507 488 L N -1.093 120.095 121.223 -0.059 0.000 3.135 488 L HA 0.372 4.712 4.340 -0.000 0.000 0.279 488 L C 0.760 177.620 176.870 -0.017 0.000 1.200 488 L CA -0.341 54.478 54.840 -0.035 0.000 1.016 488 L CB 0.414 42.461 42.059 -0.021 0.000 1.391 488 L HN 0.066 nan 8.230 nan 0.000 0.588 489 A N -0.061 122.750 122.820 -0.014 0.000 2.257 489 A HA 0.288 4.608 4.320 -0.000 0.000 0.289 489 A C 0.974 178.570 177.584 0.021 0.000 1.095 489 A CA -0.210 51.831 52.037 0.008 0.000 0.836 489 A CB 0.629 19.636 19.000 0.011 0.000 1.111 489 A HN 0.295 nan 8.150 nan 0.000 0.497 490 E N -0.786 119.434 120.200 0.034 0.000 2.158 490 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 490 E C -0.575 176.081 176.600 0.094 0.000 0.982 490 E CA 0.886 57.322 56.400 0.060 0.000 0.823 490 E CB 0.171 29.916 29.700 0.075 0.000 0.766 490 E HN 0.316 nan 8.360 nan 0.000 0.468 491 V N 0.957 120.905 119.914 0.058 0.000 2.419 491 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 491 V C -0.083 176.052 176.094 0.068 0.000 1.017 491 V CA -0.801 61.541 62.300 0.069 0.000 0.844 491 V CB 1.523 33.339 31.823 -0.011 0.000 1.011 491 V HN 0.136 nan 8.190 nan 0.000 0.429 492 G N 4.122 112.980 108.800 0.096 0.000 2.416 492 G HA2 0.713 4.673 3.960 -0.000 0.000 0.329 492 G HA3 0.713 4.673 3.960 -0.000 0.000 0.329 492 G C -1.537 173.424 174.900 0.103 0.000 1.173 492 G CA -0.585 44.551 45.100 0.061 0.000 0.929 492 G HN 0.442 nan 8.290 nan 0.000 0.475 493 L N 1.905 123.155 121.223 0.045 0.000 2.319 493 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 493 L C -0.240 176.696 176.870 0.110 0.000 1.005 493 L CA -0.618 54.247 54.840 0.040 0.000 0.828 493 L CB 2.104 44.022 42.059 -0.235 0.000 1.227 493 L HN 0.270 nan 8.230 nan 0.000 0.415 494 V N 2.921 122.973 119.914 0.231 0.000 2.334 494 V HA 0.548 4.668 4.120 -0.000 0.000 0.281 494 V C 0.824 177.097 176.094 0.298 0.000 1.016 494 V CA -0.964 61.468 62.300 0.219 0.000 0.832 494 V CB 1.284 33.212 31.823 0.175 0.000 0.999 494 V HN 0.835 nan 8.190 nan 0.000 0.439 495 G N 2.984 111.918 108.800 0.222 0.000 2.305 495 G HA2 0.172 4.132 3.960 -0.000 0.000 0.243 495 G HA3 0.172 4.132 3.960 -0.000 0.000 0.243 495 G C 0.464 175.400 174.900 0.059 0.000 1.288 495 G CA 0.051 45.123 45.100 -0.047 0.000 0.901 495 G HN 0.813 nan 8.290 nan 0.000 0.516 496 K N 0.937 121.250 120.400 -0.144 0.000 2.436 496 K HA 0.535 4.855 4.320 -0.000 0.000 0.198 496 K C 0.718 177.230 176.600 -0.147 0.000 1.174 496 K CA 0.703 56.877 56.287 -0.189 0.000 0.951 496 K CB 0.469 32.766 32.500 -0.339 0.000 1.040 496 K HN 0.736 nan 8.250 nan 0.000 0.536 497 A N 0.717 123.423 122.820 -0.191 0.000 2.515 497 A HA 0.429 4.749 4.320 -0.000 0.000 0.292 497 A C -2.921 174.563 177.584 -0.168 0.000 1.065 497 A CA -1.064 50.898 52.037 -0.125 0.000 0.641 497 A CB 0.626 19.565 19.000 -0.102 0.000 1.306 497 A HN -0.120 nan 8.150 nan 0.000 0.441 498 P HA 0.271 nan 4.420 nan 0.000 0.256 498 P C 1.003 178.219 177.300 -0.141 0.000 1.173 498 P CA 2.596 65.652 63.100 -0.074 0.000 0.768 498 P CB 0.234 31.904 31.700 -0.051 0.000 0.758 499 G N 2.840 111.514 108.800 -0.209 0.000 2.168 499 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 499 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 499 G C 0.062 174.811 174.900 -0.252 0.000 0.977 499 G CA -0.272 44.721 45.100 -0.178 0.000 0.659 499 G HN 0.571 nan 8.290 nan 0.000 0.533 500 R N -1.031 119.181 120.500 -0.480 0.000 2.686 500 R HA 0.722 5.062 4.340 -0.000 0.000 0.286 500 R C -1.162 174.753 176.300 -0.641 0.000 0.969 500 R CA -0.753 55.135 56.100 -0.353 0.000 0.898 500 R CB 1.547 31.736 30.300 -0.185 0.000 1.183 500 R HN 0.208 nan 8.270 nan 0.000 0.456 501 Y N -0.206 120.043 120.300 -0.084 0.000 2.615 501 Y HA 0.330 4.880 4.550 0.000 0.000 0.341 501 Y C -0.193 175.707 175.900 0.000 0.000 1.089 501 Y CA -1.292 56.776 58.100 -0.054 0.000 1.049 501 Y CB 1.695 40.099 38.460 -0.093 0.000 1.296 501 Y HN 0.408 nan 8.280 nan 0.000 0.470 502 N N 1.378 120.220 118.700 0.236 0.000 2.456 502 N HA 0.366 5.106 4.740 -0.000 0.000 0.288 502 N C -1.538 174.137 175.510 0.276 0.000 1.059 502 N CA -0.532 52.636 53.050 0.198 0.000 0.946 502 N CB 1.626 40.273 38.487 0.267 0.000 1.150 502 N HN 0.512 nan 8.380 nan 0.000 0.479 503 L N 3.653 124.982 121.223 0.176 0.000 2.265 503 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 503 L C -0.481 176.487 176.870 0.163 0.000 1.033 503 L CA -0.301 54.668 54.840 0.214 0.000 0.814 503 L CB 0.076 42.271 42.059 0.228 0.000 1.203 503 L HN 0.500 nan 8.230 nan 0.000 0.423 504 H N 5.995 125.133 119.070 0.113 0.000 2.499 504 H HA 0.610 5.166 4.556 -0.000 0.000 0.340 504 H C -0.941 174.423 175.328 0.060 0.000 1.148 504 H CA -0.757 55.339 56.048 0.080 0.000 1.215 504 H CB 2.070 31.849 29.762 0.027 0.000 1.529 504 H HN 0.507 nan 8.280 nan 0.000 0.510 505 L N -0.213 121.079 121.223 0.116 0.000 2.376 505 L HA 0.416 4.756 4.340 -0.000 0.000 0.258 505 L C 0.743 177.599 176.870 -0.023 0.000 1.013 505 L CA -0.513 54.341 54.840 0.024 0.000 0.822 505 L CB 2.396 44.370 42.059 -0.142 0.000 1.388 505 L HN 0.979 nan 8.230 nan 0.000 0.413 506 G N 0.618 109.387 108.800 -0.051 0.000 2.184 506 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.206 506 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.206 506 G C 0.344 175.215 174.900 -0.049 0.000 0.995 506 G CA -0.224 44.827 45.100 -0.082 0.000 0.651 506 G HN 1.020 nan 8.290 nan 0.000 0.511 507 G N 0.168 108.959 108.800 -0.016 0.000 2.553 507 G HA2 0.577 4.537 3.960 -0.000 0.000 0.278 507 G HA3 0.577 4.537 3.960 -0.000 0.000 0.278 507 G C 0.147 175.041 174.900 -0.011 0.000 1.349 507 G CA 0.415 45.505 45.100 -0.016 0.000 1.037 507 G HN 1.191 nan 8.290 nan 0.000 0.508 508 N N -2.799 115.901 118.700 0.000 0.000 2.629 508 N HA 0.295 5.035 4.740 -0.000 0.000 0.279 508 N C 0.756 176.292 175.510 0.043 0.000 1.344 508 N CA -1.043 52.017 53.050 0.018 0.000 0.789 508 N CB 1.344 39.840 38.487 0.015 0.000 1.508 508 N HN 0.365 nan 8.380 nan 0.000 0.516 509 R N -0.476 120.063 120.500 0.066 0.000 2.096 509 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 509 R C 1.466 177.825 176.300 0.099 0.000 1.127 509 R CA 1.814 57.974 56.100 0.102 0.000 0.968 509 R CB -0.723 29.655 30.300 0.131 0.000 0.861 509 R HN 0.767 nan 8.270 nan 0.000 0.440 510 I N -2.877 117.751 120.570 0.095 0.000 3.428 510 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 510 I C 0.726 176.872 176.117 0.048 0.000 1.287 510 I CA 0.578 61.937 61.300 0.098 0.000 1.396 510 I CB 0.052 38.158 38.000 0.175 0.000 1.062 510 I HN 0.154 nan 8.210 nan 0.000 0.471 511 G N 2.578 111.401 108.800 0.038 0.000 2.291 511 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.271 511 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.271 511 G C 0.437 175.352 174.900 0.025 0.000 1.099 511 G CA 0.469 45.583 45.100 0.023 0.000 0.919 511 G HN 0.662 nan 8.290 nan 0.000 0.496 512 T N -3.501 111.021 114.554 -0.053 0.000 3.084 512 T HA 0.529 4.879 4.350 -0.000 0.000 0.270 512 T C 0.560 175.114 174.700 -0.243 0.000 1.008 512 T CA 0.239 62.186 62.100 -0.256 0.000 0.900 512 T CB 0.767 69.560 68.868 -0.125 0.000 1.084 512 T HN 0.617 nan 8.240 nan 0.000 0.538 513 R N 0.849 121.268 120.500 -0.134 0.000 2.621 513 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 513 R C -1.215 175.036 176.300 -0.082 0.000 0.998 513 R CA -0.919 55.116 56.100 -0.108 0.000 0.895 513 R CB 1.195 31.450 30.300 -0.075 0.000 1.195 513 R HN 0.154 nan 8.270 nan 0.000 0.450 514 I N 5.559 126.080 120.570 -0.082 0.000 2.395 514 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 514 I C -1.975 174.116 176.117 -0.044 0.000 1.023 514 I CA -2.391 58.868 61.300 -0.068 0.000 1.350 514 I CB 1.123 39.075 38.000 -0.079 0.000 1.409 514 I HN 0.446 nan 8.210 nan 0.000 0.507 515 P HA 0.260 nan 4.420 nan 0.000 0.286 515 P C -0.405 176.964 177.300 0.115 0.000 1.269 515 P CA -0.601 62.522 63.100 0.038 0.000 0.787 515 P CB 1.215 32.958 31.700 0.071 0.000 0.920 516 R N 3.417 123.947 120.500 0.050 0.000 2.582 516 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 516 R C 0.446 176.709 176.300 -0.060 0.000 1.078 516 R CA -0.656 55.449 56.100 0.009 0.000 1.127 516 R CB 0.355 30.640 30.300 -0.025 0.000 1.038 516 R HN 0.488 nan 8.270 nan 0.000 0.500 517 M N 3.959 123.397 119.600 -0.270 0.000 2.246 517 M HA -0.030 4.450 4.480 -0.000 0.000 0.350 517 M C -0.437 175.771 176.300 -0.153 0.000 1.406 517 M CA 0.335 55.291 55.300 -0.573 0.000 1.089 517 M CB 0.611 32.911 32.600 -0.500 0.000 1.782 517 M HN 0.807 nan 8.290 nan 0.000 0.457 518 Y N 5.524 125.686 120.300 -0.231 0.000 2.422 518 Y HA 0.393 4.943 4.550 0.000 0.000 0.291 518 Y C -0.310 175.551 175.900 -0.065 0.000 1.144 518 Y CA 0.786 58.825 58.100 -0.101 0.000 1.208 518 Y CB 0.729 39.160 38.460 -0.048 0.000 1.195 518 Y HN 0.521 nan 8.280 nan 0.000 0.535 519 K N 0.998 121.319 120.400 -0.131 0.000 2.469 519 K HA 0.277 4.597 4.320 -0.000 0.000 0.254 519 K C -1.459 175.103 176.600 -0.063 0.000 0.939 519 K CA -0.832 55.353 56.287 -0.170 0.000 0.812 519 K CB 2.822 35.238 32.500 -0.140 0.000 1.301 519 K HN 0.049 nan 8.250 nan 0.000 0.433 520 E N 1.552 121.719 120.200 -0.056 0.000 2.238 520 E HA 0.155 4.505 4.350 -0.000 0.000 0.267 520 E C -0.736 175.851 176.600 -0.022 0.000 0.887 520 E CA -0.498 55.886 56.400 -0.026 0.000 0.769 520 E CB 0.938 30.623 29.700 -0.026 0.000 1.187 520 E HN 0.563 nan 8.360 nan 0.000 0.416 521 N N 2.224 120.907 118.700 -0.027 0.000 2.714 521 N HA -0.190 4.550 4.740 -0.000 0.000 0.252 521 N C -0.866 174.633 175.510 -0.018 0.000 1.014 521 N CA 1.280 54.300 53.050 -0.050 0.000 0.735 521 N CB -1.371 37.074 38.487 -0.070 0.000 0.924 521 N HN 0.535 nan 8.380 nan 0.000 0.540 522 I N -3.296 117.290 120.570 0.026 0.000 2.750 522 I HA 0.657 4.827 4.170 -0.000 0.000 0.308 522 I C 0.973 177.146 176.117 0.094 0.000 1.016 522 I CA -0.774 60.557 61.300 0.052 0.000 1.098 522 I CB 1.944 39.983 38.000 0.065 0.000 1.279 522 I HN 0.120 nan 8.210 nan 0.000 0.454 523 T N -1.046 113.565 114.554 0.095 0.000 2.881 523 T HA 0.242 4.592 4.350 -0.000 0.000 0.278 523 T C 0.849 175.657 174.700 0.181 0.000 0.982 523 T CA -0.279 61.897 62.100 0.125 0.000 0.989 523 T CB 1.873 70.794 68.868 0.089 0.000 1.058 523 T HN 0.893 nan 8.240 nan 0.000 0.529 524 E N 0.746 121.081 120.200 0.226 0.000 2.065 524 E HA -0.147 4.203 4.350 -0.000 0.000 0.201 524 E C -0.798 175.947 176.600 0.242 0.000 1.016 524 E CA 1.569 58.144 56.400 0.292 0.000 0.818 524 E CB -1.252 28.696 29.700 0.413 0.000 0.749 524 E HN 0.525 nan 8.360 nan 0.000 0.453 525 P HA -0.174 nan 4.420 nan 0.000 0.216 525 P C 0.511 177.892 177.300 0.134 0.000 1.150 525 P CA 1.756 64.942 63.100 0.143 0.000 0.843 525 P CB -0.042 31.724 31.700 0.110 0.000 0.787 526 E N -1.129 119.149 120.200 0.130 0.000 2.112 526 E HA -0.058 4.291 4.350 -0.000 0.000 0.190 526 E C 2.008 178.695 176.600 0.145 0.000 0.979 526 E CA 0.629 57.099 56.400 0.117 0.000 0.814 526 E CB -0.450 29.305 29.700 0.092 0.000 0.762 526 E HN 0.256 nan 8.360 nan 0.000 0.460 527 I N 0.755 121.432 120.570 0.179 0.000 2.202 527 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 527 I C 2.079 178.328 176.117 0.222 0.000 1.091 527 I CA 0.581 62.007 61.300 0.211 0.000 1.368 527 I CB -0.090 38.048 38.000 0.230 0.000 1.058 527 I HN 0.128 nan 8.210 nan 0.000 0.410 528 L N 0.860 122.218 121.223 0.226 0.000 2.012 528 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 528 L C 2.736 179.684 176.870 0.130 0.000 1.073 528 L CA 2.271 57.212 54.840 0.169 0.000 0.748 528 L CB -1.545 40.604 42.059 0.149 0.000 0.891 528 L HN 0.233 nan 8.230 nan 0.000 0.431 529 A N -1.585 121.312 122.820 0.128 0.000 1.940 529 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 529 A C 2.467 180.129 177.584 0.131 0.000 1.176 529 A CA 2.035 54.141 52.037 0.116 0.000 0.631 529 A CB -0.645 18.416 19.000 0.102 0.000 0.814 529 A HN 0.490 nan 8.150 nan 0.000 0.446 530 S N -0.091 115.702 115.700 0.155 0.000 2.368 530 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 530 S C 1.798 176.505 174.600 0.177 0.000 1.029 530 S CA 1.323 59.640 58.200 0.195 0.000 0.988 530 S CB -0.407 62.953 63.200 0.266 0.000 0.838 530 S HN 0.515 nan 8.310 nan 0.000 0.462 531 L N 1.458 122.768 121.223 0.145 0.000 2.093 531 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 531 L C 2.494 179.408 176.870 0.073 0.000 1.085 531 L CA 1.169 56.062 54.840 0.088 0.000 0.755 531 L CB -0.632 41.440 42.059 0.022 0.000 0.904 531 L HN 0.244 nan 8.230 nan 0.000 0.435 532 D N 0.480 120.936 120.400 0.093 0.000 2.116 532 D HA -0.276 4.364 4.640 -0.000 0.000 0.193 532 D C 2.045 178.401 176.300 0.093 0.000 0.998 532 D CA 1.531 55.607 54.000 0.126 0.000 0.836 532 D CB 0.111 41.000 40.800 0.148 0.000 0.951 532 D HN 0.309 nan 8.370 nan 0.000 0.449 533 E N -0.438 119.826 120.200 0.108 0.000 2.072 533 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 533 E C 2.537 179.194 176.600 0.094 0.000 0.985 533 E CA 0.506 56.966 56.400 0.100 0.000 0.801 533 E CB -0.061 29.711 29.700 0.120 0.000 0.750 533 E HN 0.331 nan 8.360 nan 0.000 0.452 534 L N 0.571 121.883 121.223 0.148 0.000 2.027 534 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 534 L C 2.621 179.699 176.870 0.348 0.000 1.074 534 L CA 0.856 55.842 54.840 0.244 0.000 0.745 534 L CB -0.352 41.897 42.059 0.317 0.000 0.898 534 L HN 0.183 nan 8.230 nan 0.000 0.433 535 I N 0.013 120.728 120.570 0.243 0.000 2.264 535 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 535 I C 2.598 178.657 176.117 -0.097 0.000 1.111 535 I CA 1.374 62.793 61.300 0.198 0.000 1.382 535 I CB -0.772 37.230 38.000 0.003 0.000 1.060 535 I HN 0.297 nan 8.210 nan 0.000 0.418 536 G N 0.660 109.167 108.800 -0.489 0.000 2.421 536 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 536 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 536 G C 1.796 176.626 174.900 -0.118 0.000 1.171 536 G CA 0.446 45.161 45.100 -0.641 0.000 0.775 536 G HN 0.292 nan 8.290 nan 0.000 0.543 537 R N -1.211 119.308 120.500 0.033 0.000 2.120 537 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 537 R C 2.263 178.544 176.300 -0.031 0.000 1.123 537 R CA 1.277 57.445 56.100 0.112 0.000 0.975 537 R CB -0.357 30.107 30.300 0.274 0.000 0.866 537 R HN 0.568 nan 8.270 nan 0.000 0.446 538 W N 1.391 122.517 121.300 -0.290 0.000 2.407 538 W HA -0.051 4.609 4.660 -0.000 0.000 0.305 538 W C 2.159 178.404 176.519 -0.456 0.000 1.196 538 W CA 1.258 58.163 57.345 -0.735 0.000 1.311 538 W CB -0.433 28.882 29.460 -0.241 0.000 1.135 538 W HN 0.041 nan 8.180 nan 0.000 0.514 539 A N 0.518 123.177 122.820 -0.268 0.000 1.978 539 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 539 A C 1.958 179.353 177.584 -0.315 0.000 1.170 539 A CA 2.104 53.911 52.037 -0.383 0.000 0.636 539 A CB -0.534 18.396 19.000 -0.117 0.000 0.810 539 A HN 0.433 nan 8.150 nan 0.000 0.448 540 K N -1.379 118.890 120.400 -0.219 0.000 2.335 540 K HA 0.072 4.391 4.320 -0.000 0.000 0.195 540 K C 1.075 177.579 176.600 -0.160 0.000 1.058 540 K CA 0.903 57.100 56.287 -0.149 0.000 0.988 540 K CB 0.285 32.753 32.500 -0.053 0.000 0.880 540 K HN 0.561 nan 8.250 nan 0.000 0.513 541 E N 0.950 121.015 120.200 -0.226 0.000 2.526 541 E HA 0.014 4.364 4.350 -0.000 0.000 0.208 541 E C -0.160 176.321 176.600 -0.199 0.000 0.997 541 E CA -0.262 56.059 56.400 -0.132 0.000 0.961 541 E CB 0.556 30.303 29.700 0.079 0.000 1.030 541 E HN 0.191 nan 8.360 nan 0.000 0.483 542 R N 1.498 121.719 120.500 -0.465 0.000 2.641 542 R HA 0.209 4.549 4.340 -0.000 0.000 0.269 542 R C -0.040 176.170 176.300 -0.150 0.000 1.074 542 R CA -0.153 55.739 56.100 -0.346 0.000 1.133 542 R CB 0.704 30.675 30.300 -0.548 0.000 1.029 542 R HN -0.126 nan 8.270 nan 0.000 0.488 543 E N 0.744 120.931 120.200 -0.023 0.000 2.376 543 E HA 0.236 4.586 4.350 -0.000 0.000 0.254 543 E C -0.237 176.335 176.600 -0.046 0.000 1.213 543 E CA -0.589 55.801 56.400 -0.015 0.000 0.945 543 E CB 0.664 30.384 29.700 0.033 0.000 1.057 543 E HN 0.730 nan 8.360 nan 0.000 0.479 544 A N 0.533 123.330 122.820 -0.037 0.000 2.522 544 A HA 0.359 4.679 4.320 -0.000 0.000 0.256 544 A C 1.100 178.673 177.584 -0.018 0.000 1.086 544 A CA 0.680 52.691 52.037 -0.044 0.000 0.763 544 A CB -0.867 18.114 19.000 -0.032 0.000 1.024 544 A HN 0.778 nan 8.150 nan 0.000 0.502 545 G N 1.568 110.352 108.800 -0.026 0.000 2.166 545 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 545 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 545 G C 0.175 175.115 174.900 0.066 0.000 0.986 545 G CA 0.641 45.749 45.100 0.014 0.000 0.683 545 G HN 1.097 nan 8.290 nan 0.000 0.527 546 E N 0.719 120.971 120.200 0.086 0.000 2.290 546 E HA 0.483 4.833 4.350 -0.000 0.000 0.277 546 E C 1.237 178.058 176.600 0.368 0.000 1.035 546 E CA 0.035 56.545 56.400 0.182 0.000 0.873 546 E CB 0.138 29.950 29.700 0.187 0.000 1.029 546 E HN 0.396 nan 8.360 nan 0.000 0.419 547 G N 3.354 112.321 108.800 0.278 0.000 2.569 547 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.249 547 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.249 547 G C 0.292 175.291 174.900 0.165 0.000 1.216 547 G CA -0.517 44.740 45.100 0.261 0.000 0.845 547 G HN 0.761 nan 8.290 nan 0.000 0.568 548 F N 1.790 121.423 119.950 -0.527 0.000 2.095 548 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 548 F C 2.447 178.035 175.800 -0.352 0.000 1.104 548 F CA 2.595 59.956 58.000 -1.066 0.000 1.232 548 F CB -0.396 37.758 39.000 -1.410 0.000 0.987 548 F HN 0.469 nan 8.300 nan 0.000 0.475 549 G N 0.032 108.766 108.800 -0.111 0.000 2.514 549 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 549 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 549 G C 1.415 176.219 174.900 -0.161 0.000 1.198 549 G CA 1.181 46.214 45.100 -0.112 0.000 0.780 549 G HN 0.374 nan 8.290 nan 0.000 0.565 550 D N -0.159 120.202 120.400 -0.066 0.000 2.182 550 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 550 D C 1.996 178.261 176.300 -0.058 0.000 0.986 550 D CA 0.605 54.580 54.000 -0.042 0.000 0.847 550 D CB -0.242 40.574 40.800 0.027 0.000 0.942 550 D HN 0.294 nan 8.370 nan 0.000 0.467 551 F N 2.087 121.930 119.950 -0.178 0.000 2.102 551 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 551 F C 2.544 178.180 175.800 -0.274 0.000 1.105 551 F CA 2.132 60.033 58.000 -0.165 0.000 1.239 551 F CB -0.871 38.076 39.000 -0.089 0.000 0.991 551 F HN -0.034 nan 8.300 nan 0.000 0.474 552 T N -1.970 112.169 114.554 -0.690 0.000 2.803 552 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 552 T C 2.028 176.428 174.700 -0.499 0.000 1.052 552 T CA 1.574 63.244 62.100 -0.718 0.000 1.136 552 T CB -1.297 67.186 68.868 -0.642 0.000 0.864 552 T HN 0.158 nan 8.240 nan 0.000 0.467 553 V N 1.494 121.193 119.914 -0.358 0.000 2.379 553 V HA -0.011 4.109 4.120 -0.000 0.000 0.245 553 V C 2.958 178.910 176.094 -0.236 0.000 1.044 553 V CA 1.803 63.959 62.300 -0.240 0.000 1.036 553 V CB -0.705 31.024 31.823 -0.157 0.000 0.664 553 V HN 0.468 nan 8.190 nan 0.000 0.453 554 R N 0.733 121.081 120.500 -0.253 0.000 2.081 554 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 554 R C 2.047 178.189 176.300 -0.263 0.000 1.131 554 R CA 1.678 57.661 56.100 -0.196 0.000 0.960 554 R CB -0.420 29.816 30.300 -0.106 0.000 0.856 554 R HN 0.457 nan 8.270 nan 0.000 0.436 555 A N -0.146 122.370 122.820 -0.507 0.000 2.239 555 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 555 A C 1.362 178.759 177.584 -0.311 0.000 1.171 555 A CA 0.859 52.599 52.037 -0.496 0.000 0.768 555 A CB -0.470 17.917 19.000 -1.021 0.000 0.790 555 A HN 0.662 nan 8.150 nan 0.000 0.478 556 G N -0.823 107.819 108.800 -0.263 0.000 2.153 556 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 556 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 556 G C 0.699 175.509 174.900 -0.151 0.000 0.994 556 G CA 0.563 45.563 45.100 -0.167 0.000 0.698 556 G HN 0.513 nan 8.290 nan 0.000 0.521 557 I N -1.091 119.341 120.570 -0.228 0.000 2.546 557 I HA 0.256 4.426 4.170 -0.000 0.000 0.255 557 I C 1.020 177.068 176.117 -0.115 0.000 1.163 557 I CA 0.792 61.985 61.300 -0.179 0.000 1.457 557 I CB 0.127 37.938 38.000 -0.314 0.000 1.092 557 I HN 0.312 nan 8.210 nan 0.000 0.434 558 I N -0.411 120.070 120.570 -0.149 0.000 2.722 558 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 558 I C -0.596 175.471 176.117 -0.083 0.000 1.267 558 I CA -0.578 60.674 61.300 -0.080 0.000 1.036 558 I CB 1.477 39.403 38.000 -0.124 0.000 1.281 558 I HN -0.160 nan 8.210 nan 0.000 0.423 559 R N 7.260 127.733 120.500 -0.044 0.000 2.490 559 R HA 0.437 4.777 4.340 -0.000 0.000 0.280 559 R C -2.390 173.879 176.300 -0.053 0.000 1.077 559 R CA -1.399 54.673 56.100 -0.047 0.000 1.065 559 R CB 0.410 30.694 30.300 -0.026 0.000 1.003 559 R HN 0.413 nan 8.270 nan 0.000 0.470 560 P HA 0.100 nan 4.420 nan 0.000 0.276 560 P C -0.474 176.795 177.300 -0.051 0.000 1.244 560 P CA -0.369 62.695 63.100 -0.060 0.000 0.801 560 P CB 0.826 32.488 31.700 -0.062 0.000 1.006 561 V N 3.663 123.543 119.914 -0.056 0.000 2.320 561 V HA 0.091 4.211 4.120 -0.000 0.000 0.265 561 V C 1.565 177.620 176.094 -0.064 0.000 1.048 561 V CA 0.048 62.312 62.300 -0.061 0.000 0.865 561 V CB 0.169 31.949 31.823 -0.072 0.000 1.043 561 V HN 0.452 nan 8.190 nan 0.000 0.474 562 L N 2.251 123.440 121.223 -0.057 0.000 2.477 562 L HA 0.363 4.703 4.340 -0.000 0.000 0.220 562 L C 0.549 177.383 176.870 -0.060 0.000 1.106 562 L CA 0.571 55.378 54.840 -0.055 0.000 0.851 562 L CB 0.279 42.313 42.059 -0.042 0.000 0.994 562 L HN 0.592 nan 8.230 nan 0.000 0.462 563 D N -0.517 119.842 120.400 -0.069 0.000 2.752 563 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 563 D C -1.827 174.398 176.300 -0.126 0.000 1.295 563 D CA -1.458 52.491 54.000 -0.084 0.000 0.846 563 D CB 1.031 41.793 40.800 -0.063 0.000 1.454 563 D HN -0.227 nan 8.370 nan 0.000 0.535 564 P HA -0.293 nan 4.420 nan 0.000 0.220 564 P C 1.242 178.301 177.300 -0.402 0.000 1.155 564 P CA 1.732 64.712 63.100 -0.200 0.000 0.880 564 P CB 0.218 31.833 31.700 -0.141 0.000 0.790 565 A N -0.799 121.637 122.820 -0.641 0.000 2.070 565 A HA -0.127 4.192 4.320 -0.000 0.000 0.220 565 A C 2.309 179.677 177.584 -0.360 0.000 1.159 565 A CA 1.517 52.934 52.037 -1.034 0.000 0.656 565 A CB -0.801 17.786 19.000 -0.688 0.000 0.800 565 A HN 0.175 nan 8.150 nan 0.000 0.453 566 R N -1.409 118.983 120.500 -0.180 0.000 2.369 566 R HA 0.058 4.397 4.340 -0.000 0.000 0.210 566 R C 0.274 176.577 176.300 0.006 0.000 0.881 566 R CA 0.840 56.913 56.100 -0.046 0.000 1.031 566 R CB 0.513 30.792 30.300 -0.035 0.000 1.184 566 R HN 0.587 nan 8.270 nan 0.000 0.581 567 D N -0.283 120.106 120.400 -0.018 0.000 2.582 567 D HA -0.046 4.594 4.640 -0.000 0.000 0.246 567 D C 1.138 177.436 176.300 -0.003 0.000 1.334 567 D CA -0.193 53.813 54.000 0.010 0.000 0.805 567 D CB 0.142 40.937 40.800 -0.008 0.000 1.087 567 D HN 0.049 nan 8.370 nan 0.000 0.499 568 L N -0.155 121.050 121.223 -0.029 0.000 2.056 568 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 568 L C -0.062 176.686 176.870 -0.203 0.000 1.078 568 L CA 1.276 56.019 54.840 -0.162 0.000 0.749 568 L CB -0.356 41.538 42.059 -0.274 0.000 0.901 568 L HN 0.004 nan 8.230 nan 0.000 0.433 569 W N 0.966 122.302 121.300 0.060 0.000 2.438 569 W HA 0.382 5.042 4.660 -0.000 0.000 0.324 569 W C 0.545 177.085 176.519 0.035 0.000 1.119 569 W CA -0.869 56.513 57.345 0.062 0.000 1.221 569 W CB 0.330 29.836 29.460 0.077 0.000 1.253 569 W HN -0.087 nan 8.180 nan 0.000 0.555 570 D N 0.000 120.555 120.400 0.259 0.000 6.856 570 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 570 D CA 0.000 54.090 54.000 0.150 0.000 0.868 570 D CB 0.000 40.856 40.800 0.093 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683