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 6gep_1_A DATA FIRST_RESID 81 DATA SEQUENCE LLRCRLPGGV ITTKQWQAID KFAGENTIYG SIRLTNRQTF QFHGILXXXX DATA SEQUENCE XPVHQMLHSV GLDALXXXND 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 54.883 54.840 0.072 0.000 0.813 81 L CB 0.000 42.110 42.059 0.085 0.000 0.961 82 L N 4.687 125.918 121.223 0.012 0.000 2.362 82 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 82 L C -0.760 175.999 176.870 -0.186 0.000 1.002 82 L CA -0.146 54.672 54.840 -0.038 0.000 0.818 82 L CB 1.856 43.928 42.059 0.020 0.000 1.298 82 L HN 0.720 nan 8.230 nan 0.000 0.420 83 R N 3.313 123.672 120.500 -0.235 0.000 2.673 83 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 83 R C -1.685 174.372 176.300 -0.404 0.000 0.991 83 R CA -0.604 55.259 56.100 -0.395 0.000 0.896 83 R CB 1.733 31.865 30.300 -0.280 0.000 1.201 83 R HN 0.808 nan 8.270 nan 0.000 0.457 84 C N 2.475 121.381 119.300 -0.658 0.000 2.365 84 C HA 0.496 4.956 4.460 -0.000 0.000 0.349 84 C C 0.177 174.999 174.990 -0.281 0.000 1.191 84 C CA -0.583 58.152 59.018 -0.471 0.000 2.114 84 C CB 0.929 28.261 27.740 -0.680 0.000 2.367 84 C HN 0.873 nan 8.230 nan 0.000 0.530 85 R N 3.178 123.599 120.500 -0.131 0.000 2.210 85 R HA 0.539 4.879 4.340 -0.000 0.000 0.338 85 R C -1.312 174.976 176.300 -0.021 0.000 1.062 85 R CA -0.253 55.810 56.100 -0.062 0.000 0.902 85 R CB 0.287 30.574 30.300 -0.022 0.000 1.050 85 R HN 0.662 nan 8.270 nan 0.000 0.461 86 L N 8.007 129.229 121.223 -0.002 0.000 2.470 86 L HA 0.370 4.710 4.340 -0.000 0.000 0.256 86 L C -2.364 174.566 176.870 0.100 0.000 1.357 86 L CA -1.930 52.950 54.840 0.068 0.000 0.902 86 L CB 1.636 43.746 42.059 0.085 0.000 1.121 86 L HN 0.537 nan 8.230 nan 0.000 0.507 87 P HA 0.126 nan 4.420 nan 0.000 0.262 87 P C 0.955 178.417 177.300 0.271 0.000 1.182 87 P CA 1.360 64.547 63.100 0.144 0.000 0.761 87 P CB 0.770 32.523 31.700 0.088 0.000 0.795 88 G N 3.161 112.088 108.800 0.212 0.000 2.189 88 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.267 88 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.267 88 G C 0.918 175.895 174.900 0.128 0.000 0.975 88 G CA 0.493 45.728 45.100 0.225 0.000 0.644 88 G HN 1.048 nan 8.290 nan 0.000 0.537 89 G N -2.291 106.579 108.800 0.117 0.000 2.168 89 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.263 89 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.263 89 G C 0.488 175.441 174.900 0.087 0.000 0.977 89 G CA 0.772 45.931 45.100 0.098 0.000 0.659 89 G HN 1.697 nan 8.290 nan 0.000 0.533 90 V N 1.373 121.310 119.914 0.039 0.000 2.455 90 V HA 0.603 4.723 4.120 -0.000 0.000 0.273 90 V C 0.661 176.811 176.094 0.093 0.000 1.045 90 V CA 0.215 62.501 62.300 -0.023 0.000 0.976 90 V CB 1.467 33.100 31.823 -0.316 0.000 0.993 90 V HN 0.448 nan 8.190 nan 0.000 0.475 91 I N 4.684 125.328 120.570 0.124 0.000 2.647 91 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 91 I C 0.450 176.610 176.117 0.072 0.000 1.078 91 I CA -0.278 61.115 61.300 0.155 0.000 1.048 91 I CB 2.581 40.746 38.000 0.275 0.000 1.239 91 I HN 0.756 nan 8.210 nan 0.000 0.421 92 T N 1.340 115.913 114.554 0.033 0.000 2.849 92 T HA 0.185 4.535 4.350 -0.000 0.000 0.284 92 T C 1.286 175.906 174.700 -0.133 0.000 1.004 92 T CA 0.211 62.276 62.100 -0.058 0.000 1.021 92 T CB 1.286 70.136 68.868 -0.029 0.000 1.013 92 T HN 0.782 nan 8.240 nan 0.000 0.527 93 T N -1.011 113.391 114.554 -0.254 0.000 2.833 93 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 93 T C 1.780 176.447 174.700 -0.054 0.000 1.054 93 T CA 1.198 63.125 62.100 -0.288 0.000 1.135 93 T CB -0.379 68.316 68.868 -0.287 0.000 0.869 93 T HN 0.697 nan 8.240 nan 0.000 0.466 94 K N 1.219 121.598 120.400 -0.035 0.000 2.062 94 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 94 K C 2.588 179.202 176.600 0.023 0.000 1.051 94 K CA 1.126 57.414 56.287 0.002 0.000 0.941 94 K CB -0.237 32.258 32.500 -0.008 0.000 0.719 94 K HN 0.441 nan 8.250 nan 0.000 0.440 95 Q N -0.754 119.061 119.800 0.025 0.000 2.124 95 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 95 Q C 1.781 177.790 176.000 0.014 0.000 0.977 95 Q CA 1.381 57.199 55.803 0.025 0.000 0.850 95 Q CB -0.275 28.492 28.738 0.047 0.000 0.901 95 Q HN 0.507 nan 8.270 nan 0.000 0.429 96 W N 1.768 123.003 121.300 -0.107 0.000 2.355 96 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 96 W C 1.549 178.045 176.519 -0.038 0.000 1.206 96 W CA 1.597 58.891 57.345 -0.084 0.000 1.284 96 W CB -0.026 29.398 29.460 -0.061 0.000 1.145 96 W HN 0.265 nan 8.180 nan 0.000 0.502 97 Q N 0.033 119.918 119.800 0.141 0.000 2.135 97 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 97 Q C 2.464 178.457 176.000 -0.012 0.000 0.981 97 Q CA 1.976 57.828 55.803 0.081 0.000 0.856 97 Q CB -0.501 28.292 28.738 0.091 0.000 0.902 97 Q HN 0.246 nan 8.270 nan 0.000 0.425 98 A N 1.319 124.124 122.820 -0.024 0.000 1.898 98 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 98 A C 2.097 179.658 177.584 -0.038 0.000 1.181 98 A CA 1.329 53.356 52.037 -0.017 0.000 0.620 98 A CB -0.719 18.279 19.000 -0.003 0.000 0.819 98 A HN 0.542 nan 8.150 nan 0.000 0.442 99 I N -2.163 118.313 120.570 -0.156 0.000 2.439 99 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 99 I C 1.832 177.866 176.117 -0.139 0.000 1.139 99 I CA 2.205 63.420 61.300 -0.141 0.000 1.438 99 I CB -0.450 37.197 38.000 -0.588 0.000 1.085 99 I HN 0.275 nan 8.210 nan 0.000 0.427 100 D N 1.542 121.752 120.400 -0.316 0.000 2.117 100 D HA -0.260 4.379 4.640 -0.000 0.000 0.198 100 D C 2.267 178.524 176.300 -0.071 0.000 0.982 100 D CA 1.511 55.379 54.000 -0.220 0.000 0.828 100 D CB -0.005 40.690 40.800 -0.175 0.000 0.967 100 D HN 0.379 nan 8.370 nan 0.000 0.464 101 K N -0.882 119.493 120.400 -0.042 0.000 2.002 101 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 101 K C 2.057 178.622 176.600 -0.058 0.000 1.048 101 K CA 1.122 57.392 56.287 -0.029 0.000 0.930 101 K CB -0.438 32.060 32.500 -0.002 0.000 0.714 101 K HN 0.187 nan 8.250 nan 0.000 0.438 102 F N 1.372 121.210 119.950 -0.187 0.000 2.095 102 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 102 F C 2.045 177.600 175.800 -0.408 0.000 1.104 102 F CA 1.706 59.520 58.000 -0.310 0.000 1.232 102 F CB -0.520 38.232 39.000 -0.414 0.000 0.987 102 F HN 0.148 nan 8.300 nan 0.000 0.475 103 A N 0.217 122.927 122.820 -0.182 0.000 1.892 103 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 103 A C 2.473 179.971 177.584 -0.144 0.000 1.188 103 A CA 2.000 53.967 52.037 -0.117 0.000 0.631 103 A CB -1.823 17.278 19.000 0.168 0.000 0.822 103 A HN 0.529 nan 8.150 nan 0.000 0.447 104 G N -0.914 107.811 108.800 -0.126 0.000 2.394 104 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 104 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 104 G C 1.422 176.222 174.900 -0.166 0.000 1.165 104 G CA 0.894 45.927 45.100 -0.111 0.000 0.784 104 G HN 0.662 nan 8.290 nan 0.000 0.535 105 E N -0.065 119.994 120.200 -0.236 0.000 2.340 105 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 105 E C 1.016 177.394 176.600 -0.369 0.000 0.996 105 E CA 0.356 56.605 56.400 -0.253 0.000 0.869 105 E CB 0.150 29.724 29.700 -0.210 0.000 0.835 105 E HN 0.483 nan 8.360 nan 0.000 0.493 106 N N 0.509 118.828 118.700 -0.634 0.000 2.235 106 N HA 0.027 4.767 4.740 -0.000 0.000 0.231 106 N C -0.648 174.512 175.510 -0.583 0.000 1.177 106 N CA 0.010 52.598 53.050 -0.770 0.000 0.874 106 N CB 1.222 38.857 38.487 -1.419 0.000 1.097 106 N HN -0.006 nan 8.380 nan 0.000 0.518 107 T N -3.348 110.986 114.554 -0.366 0.000 2.906 107 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 107 T C 0.950 175.607 174.700 -0.071 0.000 1.075 107 T CA -0.780 61.237 62.100 -0.138 0.000 1.005 107 T CB 1.501 70.361 68.868 -0.014 0.000 1.136 107 T HN -0.142 nan 8.240 nan 0.000 0.498 108 I N -0.081 120.476 120.570 -0.022 0.000 2.202 108 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 108 I C 1.772 177.771 176.117 -0.197 0.000 1.091 108 I CA 1.453 62.664 61.300 -0.149 0.000 1.368 108 I CB -0.275 37.574 38.000 -0.252 0.000 1.058 108 I HN 0.700 nan 8.210 nan 0.000 0.410 109 Y N 0.504 120.837 120.300 0.055 0.000 2.475 109 Y HA 0.106 4.656 4.550 -0.000 0.000 0.289 109 Y C 2.063 177.987 175.900 0.039 0.000 1.121 109 Y CA 0.701 58.839 58.100 0.065 0.000 1.257 109 Y CB -0.401 38.132 38.460 0.121 0.000 1.026 109 Y HN 0.301 nan 8.280 nan 0.000 0.555 110 G N 0.443 109.333 108.800 0.150 0.000 2.175 110 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 110 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 110 G C 0.309 175.265 174.900 0.093 0.000 0.979 110 G CA 0.493 45.631 45.100 0.063 0.000 0.663 110 G HN 0.489 nan 8.290 nan 0.000 0.533 111 S N -0.901 114.906 115.700 0.178 0.000 2.722 111 S HA 0.829 5.299 4.470 -0.000 0.000 0.292 111 S C -0.103 174.618 174.600 0.202 0.000 1.135 111 S CA -1.010 57.284 58.200 0.156 0.000 1.003 111 S CB 2.443 65.743 63.200 0.167 0.000 1.067 111 S HN 0.521 nan 8.310 nan 0.000 0.546 112 I N 1.275 121.924 120.570 0.131 0.000 2.389 112 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 112 I C -0.332 175.844 176.117 0.099 0.000 0.999 112 I CA -0.646 60.700 61.300 0.075 0.000 1.129 112 I CB 1.786 39.735 38.000 -0.084 0.000 1.288 112 I HN 0.560 nan 8.210 nan 0.000 0.444 113 R N 7.414 127.970 120.500 0.094 0.000 2.288 113 R HA 0.522 4.862 4.340 -0.000 0.000 0.326 113 R C -1.463 174.891 176.300 0.090 0.000 0.959 113 R CA -0.396 55.772 56.100 0.114 0.000 0.834 113 R CB 0.554 30.970 30.300 0.193 0.000 1.157 113 R HN 0.571 nan 8.270 nan 0.000 0.470 114 L N 4.172 125.453 121.223 0.097 0.000 2.367 114 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 114 L C 0.850 177.749 176.870 0.049 0.000 1.129 114 L CA -0.438 54.460 54.840 0.096 0.000 0.839 114 L CB 1.128 43.241 42.059 0.089 0.000 1.133 114 L HN 0.790 nan 8.230 nan 0.000 0.453 115 T N -1.426 113.144 114.554 0.027 0.000 2.912 115 T HA 0.189 4.539 4.350 -0.000 0.000 0.280 115 T C 0.797 175.497 174.700 -0.001 0.000 0.989 115 T CA -0.822 61.279 62.100 0.002 0.000 0.995 115 T CB 1.153 70.003 68.868 -0.030 0.000 1.077 115 T HN 0.643 nan 8.240 nan 0.000 0.531 116 N N -0.160 118.535 118.700 -0.008 0.000 2.434 116 N HA 0.016 4.756 4.740 -0.000 0.000 0.196 116 N C 0.804 176.303 175.510 -0.019 0.000 1.183 116 N CA -0.073 52.970 53.050 -0.011 0.000 0.849 116 N CB -0.236 38.244 38.487 -0.012 0.000 0.992 116 N HN 0.601 nan 8.380 nan 0.000 0.460 117 R N 0.266 120.753 120.500 -0.022 0.000 2.586 117 R HA 0.193 4.533 4.340 -0.000 0.000 0.336 117 R C -0.391 175.903 176.300 -0.011 0.000 1.060 117 R CA -0.166 55.919 56.100 -0.025 0.000 1.079 117 R CB 0.001 30.278 30.300 -0.039 0.000 1.317 117 R HN 0.284 nan 8.270 nan 0.000 0.568 118 Q N -0.204 119.599 119.800 0.004 0.000 2.478 118 Q HA -0.205 4.135 4.340 -0.000 0.000 0.286 118 Q C -0.180 175.844 176.000 0.041 0.000 1.299 118 Q CA 1.271 57.092 55.803 0.030 0.000 0.826 118 Q CB -1.384 27.378 28.738 0.040 0.000 1.199 118 Q HN 0.331 nan 8.270 nan 0.000 0.451 119 T N -1.378 113.183 114.554 0.011 0.000 2.654 119 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 119 T C -1.654 173.040 174.700 -0.011 0.000 1.062 119 T CA -0.437 61.642 62.100 -0.036 0.000 1.041 119 T CB 1.224 69.975 68.868 -0.195 0.000 1.417 119 T HN 0.311 nan 8.240 nan 0.000 0.510 120 F N -0.101 119.772 119.950 -0.127 0.000 2.620 120 F HA 0.887 5.414 4.527 -0.000 0.000 0.320 120 F C -0.748 174.851 175.800 -0.336 0.000 1.069 120 F CA -1.009 56.866 58.000 -0.208 0.000 0.953 120 F CB 1.447 40.291 39.000 -0.261 0.000 1.322 120 F HN 0.485 nan 8.300 nan 0.000 0.479 121 Q N 0.985 120.653 119.800 -0.219 0.000 2.389 121 Q HA 0.522 4.862 4.340 -0.000 0.000 0.277 121 Q C -1.952 173.830 176.000 -0.364 0.000 1.082 121 Q CA -0.830 54.737 55.803 -0.393 0.000 0.810 121 Q CB 3.160 31.666 28.738 -0.386 0.000 1.374 121 Q HN 0.599 nan 8.270 nan 0.000 0.422 122 F N 0.401 120.270 119.950 -0.135 0.000 2.470 122 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 122 F C -0.107 175.554 175.800 -0.231 0.000 1.072 122 F CA -0.487 57.487 58.000 -0.044 0.000 0.989 122 F CB 1.266 40.349 39.000 0.139 0.000 1.193 122 F HN 0.452 nan 8.300 nan 0.000 0.481 123 H N -0.537 118.735 119.070 0.336 0.000 2.547 123 H HA 0.518 5.075 4.556 0.000 0.000 0.342 123 H C 0.259 175.819 175.328 0.387 0.000 1.048 123 H CA -0.440 55.750 56.048 0.238 0.000 1.204 123 H CB 1.661 31.414 29.762 -0.015 0.000 1.493 123 H HN 0.836 nan 8.280 nan 0.000 0.511 124 G N 3.729 112.788 108.800 0.433 0.000 2.368 124 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.290 124 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.290 124 G C -0.141 174.875 174.900 0.192 0.000 1.098 124 G CA -0.421 44.874 45.100 0.326 0.000 1.073 124 G HN 0.592 nan 8.290 nan 0.000 0.511 125 I N 0.848 121.526 120.570 0.181 0.000 2.533 125 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 125 I C 1.235 177.396 176.117 0.073 0.000 1.109 125 I CA -0.788 60.593 61.300 0.135 0.000 1.412 125 I CB 0.419 38.543 38.000 0.207 0.000 1.396 125 I HN 0.084 nan 8.210 nan 0.000 0.543 133 V N 0.090 119.965 119.914 -0.064 0.000 2.535 133 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 133 V C 2.149 178.071 176.094 -0.287 0.000 1.045 133 V CA 1.624 63.656 62.300 -0.447 0.000 1.058 133 V CB -0.849 30.602 31.823 -0.621 0.000 0.689 133 V HN 0.328 nan 8.190 nan 0.000 0.461 134 H N 0.612 119.646 119.070 -0.059 0.000 2.421 134 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 134 H C 2.403 177.746 175.328 0.025 0.000 1.087 134 H CA 1.745 57.787 56.048 -0.010 0.000 1.330 134 H CB 0.065 29.823 29.762 -0.006 0.000 1.388 134 H HN 0.557 nan 8.280 nan 0.000 0.526 135 Q N -0.290 119.586 119.800 0.128 0.000 2.083 135 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 135 Q C 2.506 178.573 176.000 0.111 0.000 0.969 135 Q CA 0.656 56.521 55.803 0.102 0.000 0.838 135 Q CB 0.032 28.811 28.738 0.067 0.000 0.900 135 Q HN 0.271 nan 8.270 nan 0.000 0.436 136 M N 0.958 120.585 119.600 0.045 0.000 2.086 136 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 136 M C 1.874 178.191 176.300 0.028 0.000 1.067 136 M CA 1.603 56.915 55.300 0.019 0.000 1.116 136 M CB -0.488 32.073 32.600 -0.065 0.000 1.348 136 M HN 0.249 nan 8.290 nan 0.000 0.407 137 L N -0.636 120.598 121.223 0.019 0.000 1.976 137 L HA -0.278 4.062 4.340 -0.000 0.000 0.209 137 L C 2.899 179.825 176.870 0.094 0.000 1.071 137 L CA 1.865 56.740 54.840 0.058 0.000 0.746 137 L CB -1.470 40.620 42.059 0.052 0.000 0.890 137 L HN 0.469 nan 8.230 nan 0.000 0.432 138 H N 0.542 119.637 119.070 0.042 0.000 2.390 138 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 138 H C 2.291 177.638 175.328 0.031 0.000 1.106 138 H CA 2.060 58.133 56.048 0.042 0.000 1.297 138 H CB 0.087 29.877 29.762 0.046 0.000 1.375 138 H HN 0.447 nan 8.280 nan 0.000 0.509 139 S N 0.492 116.257 115.700 0.109 0.000 2.399 139 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 139 S C 2.074 176.654 174.600 -0.034 0.000 1.022 139 S CA 1.434 59.661 58.200 0.046 0.000 0.983 139 S CB -0.939 62.317 63.200 0.093 0.000 0.803 139 S HN 0.359 nan 8.310 nan 0.000 0.480 140 V N -2.254 117.647 119.914 -0.020 0.000 3.444 140 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 140 V C 1.339 177.413 176.094 -0.032 0.000 1.371 140 V CA -0.110 62.179 62.300 -0.018 0.000 1.141 140 V CB -0.947 30.880 31.823 0.007 0.000 1.037 140 V HN 0.766 nan 8.190 nan 0.000 0.433 141 G N 0.423 109.172 108.800 -0.085 0.000 2.136 141 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 141 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 141 G C -0.391 174.498 174.900 -0.018 0.000 0.989 141 G CA 0.324 45.375 45.100 -0.081 0.000 0.682 141 G HN 0.450 nan 8.290 nan 0.000 0.522 142 L N 1.268 122.501 121.223 0.018 0.000 2.322 142 L HA 0.690 5.030 4.340 -0.000 0.000 0.279 142 L C -0.031 176.881 176.870 0.070 0.000 1.036 142 L CA -0.982 53.895 54.840 0.062 0.000 0.807 142 L CB 1.667 43.792 42.059 0.110 0.000 1.226 142 L HN 0.456 nan 8.230 nan 0.000 0.433 143 D N 1.117 121.554 120.400 0.062 0.000 2.593 143 D HA 0.594 5.234 4.640 -0.000 0.000 0.251 143 D C -0.636 175.693 176.300 0.048 0.000 1.140 143 D CA -0.569 53.478 54.000 0.079 0.000 0.855 143 D CB 1.486 42.329 40.800 0.072 0.000 1.267 143 D HN 0.654 nan 8.370 nan 0.000 0.532 144 A N 3.818 126.685 122.820 0.079 0.000 2.451 144 A HA 0.328 4.648 4.320 -0.000 0.000 0.266 144 A C 0.710 178.329 177.584 0.058 0.000 1.119 144 A CA -0.606 51.446 52.037 0.024 0.000 0.786 144 A CB -0.076 18.931 19.000 0.011 0.000 1.061 144 A HN 0.748 nan 8.150 nan 0.000 0.503 150 D N 1.564 122.033 120.400 0.116 0.000 2.462 150 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 150 D C 0.108 176.412 176.300 0.005 0.000 1.122 150 D CA -0.365 53.661 54.000 0.043 0.000 0.864 150 D CB 0.990 41.806 40.800 0.026 0.000 1.098 150 D HN 0.020 nan 8.370 nan 0.000 0.541 151 M N 2.997 122.553 119.600 -0.074 0.000 3.607 151 M HA 0.189 4.669 4.480 -0.000 0.000 0.206 151 M C -0.425 175.869 176.300 -0.009 0.000 1.314 151 M CA 0.023 55.270 55.300 -0.088 0.000 1.526 151 M CB -0.941 31.520 32.600 -0.232 0.000 1.101 151 M HN 0.296 nan 8.290 nan 0.000 0.539 152 N N 0.945 119.650 118.700 0.009 0.000 2.296 152 N HA 0.439 5.179 4.740 -0.000 0.000 0.294 152 N C -0.604 174.919 175.510 0.022 0.000 1.033 152 N CA -0.453 52.621 53.050 0.039 0.000 0.839 152 N CB 2.178 40.684 38.487 0.032 0.000 1.395 152 N HN 0.169 nan 8.380 nan 0.000 0.479 153 R N 0.888 121.403 120.500 0.025 0.000 2.810 153 R HA 0.357 4.697 4.340 -0.000 0.000 0.245 153 R C -0.089 176.210 176.300 -0.001 0.000 1.168 153 R CA -0.881 55.217 56.100 -0.004 0.000 1.096 153 R CB 0.001 30.289 30.300 -0.020 0.000 1.259 153 R HN 0.526 nan 8.270 nan 0.000 0.518 154 N N -0.224 118.464 118.700 -0.020 0.000 2.412 154 N HA -0.016 4.724 4.740 -0.000 0.000 0.258 154 N C -0.854 174.660 175.510 0.006 0.000 1.236 154 N CA 0.255 53.298 53.050 -0.011 0.000 0.882 154 N CB 0.530 39.000 38.487 -0.028 0.000 1.066 154 N HN 0.162 nan 8.380 nan 0.000 0.465 155 V N 5.160 125.089 119.914 0.026 0.000 2.455 155 V HA 0.183 4.303 4.120 -0.000 0.000 0.273 155 V C 0.601 176.722 176.094 0.045 0.000 1.045 155 V CA -0.460 61.862 62.300 0.038 0.000 0.976 155 V CB 0.225 32.077 31.823 0.048 0.000 0.993 155 V HN 0.462 nan 8.190 nan 0.000 0.475 156 L N 4.284 125.527 121.223 0.033 0.000 2.421 156 L HA 0.643 4.983 4.340 -0.000 0.000 0.263 156 L C -0.049 176.863 176.870 0.069 0.000 1.122 156 L CA -0.288 54.578 54.840 0.042 0.000 0.804 156 L CB 1.383 43.447 42.059 0.009 0.000 1.150 156 L HN 0.694 nan 8.230 nan 0.000 0.457 157 C N 0.379 119.734 119.300 0.093 0.000 2.811 157 C HA 0.341 4.801 4.460 -0.000 0.000 0.352 157 C C 0.298 175.367 174.990 0.133 0.000 1.098 157 C CA -0.399 58.692 59.018 0.122 0.000 1.295 157 C CB 1.355 29.194 27.740 0.165 0.000 1.758 157 C HN 0.886 nan 8.230 nan 0.000 0.488 158 T N 4.951 119.582 114.554 0.129 0.000 2.765 158 T HA 0.012 4.362 4.350 -0.000 0.000 0.275 158 T C 1.334 176.137 174.700 0.172 0.000 1.007 158 T CA 0.840 63.011 62.100 0.119 0.000 1.175 158 T CB 0.682 69.628 68.868 0.131 0.000 0.993 158 T HN 0.853 nan 8.240 nan 0.000 0.510 159 S N 2.694 118.428 115.700 0.056 0.000 2.414 159 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 159 S C 1.253 175.706 174.600 -0.244 0.000 1.022 159 S CA 0.293 58.462 58.200 -0.051 0.000 0.958 159 S CB 0.024 63.173 63.200 -0.086 0.000 0.797 159 S HN 0.692 nan 8.310 nan 0.000 0.493 160 N N 1.224 119.820 118.700 -0.174 0.000 2.711 160 N HA 0.260 5.000 4.740 -0.000 0.000 0.263 160 N C -3.200 172.194 175.510 -0.194 0.000 1.667 160 N CA -1.750 51.165 53.050 -0.224 0.000 0.785 160 N CB 0.862 39.227 38.487 -0.203 0.000 1.231 160 N HN 0.070 nan 8.380 nan 0.000 0.503 161 P HA -0.001 nan 4.420 nan 0.000 0.266 161 P C 0.649 177.901 177.300 -0.079 0.000 1.195 161 P CA -0.037 63.020 63.100 -0.071 0.000 0.768 161 P CB 0.901 32.654 31.700 0.088 0.000 0.838 162 Y N 0.522 120.873 120.300 0.085 0.000 2.165 162 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 162 Y C 1.795 177.730 175.900 0.058 0.000 1.155 162 Y CA 1.423 59.563 58.100 0.067 0.000 1.164 162 Y CB -0.493 38.005 38.460 0.064 0.000 0.978 162 Y HN 0.422 nan 8.280 nan 0.000 0.513 163 E N 0.629 120.955 120.200 0.211 0.000 1.932 163 E HA 0.114 4.464 4.350 -0.000 0.000 0.259 163 E C 0.747 177.420 176.600 0.121 0.000 1.099 163 E CA -0.044 56.440 56.400 0.140 0.000 0.970 163 E CB 0.230 30.006 29.700 0.127 0.000 1.143 163 E HN 0.230 nan 8.360 nan 0.000 0.441 164 S N 3.271 119.035 115.700 0.107 0.000 2.407 164 S HA -0.280 4.190 4.470 -0.000 0.000 0.235 164 S C 1.846 176.529 174.600 0.139 0.000 1.036 164 S CA 1.563 59.835 58.200 0.120 0.000 1.013 164 S CB -0.140 63.126 63.200 0.111 0.000 0.820 164 S HN 0.712 nan 8.310 nan 0.000 0.476 165 Q N 1.126 120.992 119.800 0.110 0.000 2.226 165 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 165 Q C 1.888 177.964 176.000 0.126 0.000 0.975 165 Q CA 1.114 56.981 55.803 0.107 0.000 0.866 165 Q CB -0.663 28.120 28.738 0.075 0.000 0.915 165 Q HN 0.497 nan 8.270 nan 0.000 0.440 166 L N 0.389 121.692 121.223 0.133 0.000 2.291 166 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 166 L C 2.789 179.759 176.870 0.165 0.000 1.120 166 L CA 0.900 55.820 54.840 0.135 0.000 0.799 166 L CB -0.785 41.349 42.059 0.126 0.000 0.925 166 L HN 0.396 nan 8.230 nan 0.000 0.446 167 H N 0.772 119.906 119.070 0.106 0.000 2.319 167 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 167 H C 2.128 177.558 175.328 0.169 0.000 1.092 167 H CA 1.726 57.843 56.048 0.115 0.000 1.302 167 H CB 0.390 30.187 29.762 0.057 0.000 1.373 167 H HN 0.340 nan 8.280 nan 0.000 0.497 168 A N 1.160 124.077 122.820 0.162 0.000 1.892 168 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 168 A C 2.370 180.016 177.584 0.104 0.000 1.188 168 A CA 1.967 54.094 52.037 0.150 0.000 0.631 168 A CB -0.567 18.525 19.000 0.153 0.000 0.822 168 A HN 0.636 nan 8.150 nan 0.000 0.447 169 E N -0.461 119.805 120.200 0.110 0.000 2.028 169 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 169 E C 2.411 179.146 176.600 0.225 0.000 0.988 169 E CA 0.907 57.397 56.400 0.150 0.000 0.799 169 E CB -0.340 29.459 29.700 0.165 0.000 0.755 169 E HN 0.604 nan 8.360 nan 0.000 0.447 170 A N 1.121 124.053 122.820 0.187 0.000 1.908 170 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 170 A C 2.107 179.788 177.584 0.162 0.000 1.181 170 A CA 1.687 53.862 52.037 0.230 0.000 0.627 170 A CB -0.855 18.246 19.000 0.168 0.000 0.818 170 A HN 0.427 nan 8.150 nan 0.000 0.445 171 Y N 0.684 120.895 120.300 -0.147 0.000 2.181 171 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 171 Y C 2.257 178.111 175.900 -0.077 0.000 1.146 171 Y CA 1.979 59.968 58.100 -0.185 0.000 1.164 171 Y CB -0.560 37.676 38.460 -0.373 0.000 0.982 171 Y HN 0.560 nan 8.280 nan 0.000 0.515 172 E N -0.828 119.201 120.200 -0.284 0.000 2.058 172 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 172 E C 1.935 178.272 176.600 -0.439 0.000 0.997 172 E CA 1.964 58.107 56.400 -0.429 0.000 0.801 172 E CB -0.657 28.859 29.700 -0.306 0.000 0.746 172 E HN 0.632 nan 8.360 nan 0.000 0.450 173 W N 0.327 121.545 121.300 -0.137 0.000 2.388 173 W HA 0.003 4.663 4.660 -0.000 0.000 0.294 173 W C 2.553 178.965 176.519 -0.177 0.000 1.212 173 W CA 1.049 58.325 57.345 -0.115 0.000 1.271 173 W CB -0.220 29.259 29.460 0.032 0.000 1.126 173 W HN 0.203 nan 8.180 nan 0.000 0.535 174 A N 0.172 123.014 122.820 0.035 0.000 1.933 174 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 174 A C 1.933 179.470 177.584 -0.079 0.000 1.175 174 A CA 1.865 53.899 52.037 -0.006 0.000 0.628 174 A CB -0.709 18.327 19.000 0.059 0.000 0.814 174 A HN 0.293 nan 8.150 nan 0.000 0.444 175 K N -0.132 120.134 120.400 -0.224 0.000 2.057 175 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 175 K C 1.982 178.472 176.600 -0.183 0.000 1.050 175 K CA 1.502 57.641 56.287 -0.247 0.000 0.935 175 K CB -0.130 32.088 32.500 -0.470 0.000 0.715 175 K HN 0.437 nan 8.250 nan 0.000 0.439 176 K N 0.328 120.589 120.400 -0.232 0.000 2.097 176 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 176 K C 2.089 178.650 176.600 -0.066 0.000 1.050 176 K CA 1.287 57.450 56.287 -0.207 0.000 0.938 176 K CB -0.081 32.170 32.500 -0.414 0.000 0.718 176 K HN 0.175 nan 8.250 nan 0.000 0.442 177 I N 0.656 121.207 120.570 -0.031 0.000 2.252 177 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 177 I C 2.667 178.822 176.117 0.064 0.000 1.102 177 I CA 0.852 62.167 61.300 0.025 0.000 1.385 177 I CB -0.298 37.676 38.000 -0.044 0.000 1.064 177 I HN 0.145 nan 8.210 nan 0.000 0.414 178 S N 0.794 116.506 115.700 0.020 0.000 2.353 178 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 178 S C 1.933 176.545 174.600 0.019 0.000 1.035 178 S CA 1.847 60.060 58.200 0.022 0.000 1.025 178 S CB -0.236 62.965 63.200 0.002 0.000 0.902 178 S HN 0.456 nan 8.310 nan 0.000 0.440 179 E N -0.932 119.271 120.200 0.004 0.000 2.150 179 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 179 E C 2.007 178.625 176.600 0.029 0.000 0.985 179 E CA 1.133 57.534 56.400 0.002 0.000 0.814 179 E CB -0.234 29.453 29.700 -0.021 0.000 0.752 179 E HN 0.715 nan 8.360 nan 0.000 0.466 180 H N 0.794 119.840 119.070 -0.041 0.000 2.389 180 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 180 H C 1.776 177.090 175.328 -0.023 0.000 1.081 180 H CA 1.290 57.320 56.048 -0.030 0.000 1.345 180 H CB 0.025 29.774 29.762 -0.021 0.000 1.393 180 H HN 0.048 nan 8.280 nan 0.000 0.520 181 L N -0.152 121.054 121.223 -0.028 0.000 2.395 181 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 181 L C 0.456 177.274 176.870 -0.086 0.000 1.130 181 L CA -0.348 54.443 54.840 -0.083 0.000 0.826 181 L CB -0.150 41.914 42.059 0.009 0.000 0.941 181 L HN 0.163 nan 8.230 nan 0.000 0.451 182 L N 2.103 123.291 121.223 -0.058 0.000 2.525 182 L HA 0.120 4.460 4.340 -0.000 0.000 0.278 182 L C -1.250 175.584 176.870 -0.060 0.000 1.218 182 L CA -1.042 53.772 54.840 -0.043 0.000 0.878 182 L CB -0.191 41.853 42.059 -0.025 0.000 1.127 182 L HN -0.090 nan 8.230 nan 0.000 0.492 211 Y N 3.133 123.417 120.300 -0.028 0.000 2.454 211 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 211 Y C -0.290 175.607 175.900 -0.005 0.000 0.970 211 Y CA -1.225 56.867 58.100 -0.013 0.000 1.204 211 Y CB 0.267 38.725 38.460 -0.003 0.000 1.122 211 Y HN 0.777 nan 8.280 nan 0.000 0.514 212 L N 9.105 129.993 121.223 -0.558 0.000 2.417 212 L HA 0.229 4.569 4.340 -0.000 0.000 0.268 212 L C -1.407 175.153 176.870 -0.517 0.000 1.158 212 L CA -1.602 53.009 54.840 -0.381 0.000 0.819 212 L CB 0.625 42.536 42.059 -0.248 0.000 1.112 212 L HN 0.520 nan 8.230 nan 0.000 0.458 213 P HA -0.074 nan 4.420 nan 0.000 0.211 213 P C 0.122 177.389 177.300 -0.055 0.000 1.179 213 P CA 1.117 64.203 63.100 -0.025 0.000 0.910 213 P CB 0.243 31.985 31.700 0.070 0.000 0.785 214 R N -0.454 120.040 120.500 -0.011 0.000 2.810 214 R HA 0.309 4.649 4.340 -0.000 0.000 0.245 214 R C -0.144 176.156 176.300 0.001 0.000 1.168 214 R CA -0.899 55.208 56.100 0.013 0.000 1.096 214 R CB 0.355 30.693 30.300 0.063 0.000 1.259 214 R HN -0.041 nan 8.270 nan 0.000 0.518 215 K N 0.733 121.141 120.400 0.013 0.000 2.350 215 K HA 0.167 4.487 4.320 -0.000 0.000 0.279 215 K C -0.889 175.761 176.600 0.082 0.000 1.027 215 K CA 0.018 56.321 56.287 0.027 0.000 0.969 215 K CB 0.526 33.029 32.500 0.004 0.000 0.954 215 K HN 0.260 nan 8.250 nan 0.000 0.474 216 F N 2.400 122.310 119.950 -0.065 0.000 2.415 216 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 216 F C -0.392 175.378 175.800 -0.049 0.000 1.119 216 F CA -0.512 57.455 58.000 -0.055 0.000 1.069 216 F CB 1.408 40.378 39.000 -0.049 0.000 1.124 216 F HN 0.454 nan 8.300 nan 0.000 0.472 217 K N 4.000 124.197 120.400 -0.338 0.000 2.244 217 K HA 0.576 4.896 4.320 -0.000 0.000 0.260 217 K C -0.913 175.527 176.600 -0.266 0.000 0.951 217 K CA -0.726 55.432 56.287 -0.216 0.000 0.826 217 K CB 1.983 34.364 32.500 -0.198 0.000 1.108 217 K HN 0.538 nan 8.250 nan 0.000 0.433 218 T N 0.913 115.415 114.554 -0.087 0.000 2.907 218 T HA 0.537 4.887 4.350 -0.000 0.000 0.292 218 T C -0.560 174.133 174.700 -0.012 0.000 1.043 218 T CA -0.840 61.242 62.100 -0.029 0.000 1.003 218 T CB 1.840 70.790 68.868 0.137 0.000 1.084 218 T HN 0.748 nan 8.240 nan 0.000 0.483 219 T N -1.623 112.929 114.554 -0.005 0.000 2.883 219 T HA 0.733 5.083 4.350 -0.000 0.000 0.301 219 T C -1.386 173.345 174.700 0.052 0.000 1.158 219 T CA -0.727 61.376 62.100 0.005 0.000 1.007 219 T CB 1.353 70.190 68.868 -0.052 0.000 1.186 219 T HN 0.360 nan 8.240 nan 0.000 0.499 220 V N 2.018 121.963 119.914 0.052 0.000 2.407 220 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 220 V C -0.379 175.779 176.094 0.107 0.000 1.018 220 V CA -0.683 61.656 62.300 0.066 0.000 0.842 220 V CB 1.396 33.260 31.823 0.068 0.000 0.996 220 V HN 0.933 nan 8.190 nan 0.000 0.426 221 V N 5.824 125.820 119.914 0.137 0.000 2.581 221 V HA 0.575 4.695 4.120 -0.000 0.000 0.303 221 V C -0.256 175.982 176.094 0.239 0.000 1.041 221 V CA -0.634 61.768 62.300 0.171 0.000 0.907 221 V CB 2.116 34.050 31.823 0.184 0.000 0.994 221 V HN 0.695 nan 8.190 nan 0.000 0.442 222 I N 5.064 125.778 120.570 0.240 0.000 2.405 222 I HA 0.366 4.536 4.170 -0.000 0.000 0.280 222 I C -2.482 173.802 176.117 0.278 0.000 1.027 222 I CA -1.857 59.581 61.300 0.232 0.000 1.161 222 I CB 1.783 39.899 38.000 0.192 0.000 1.300 222 I HN 0.406 nan 8.210 nan 0.000 0.463 223 P HA 0.021 nan 4.420 nan 0.000 0.269 223 P C -1.962 175.488 177.300 0.250 0.000 1.217 223 P CA -0.704 62.546 63.100 0.251 0.000 0.783 223 P CB 0.086 31.811 31.700 0.041 0.000 0.898 224 P HA 0.066 nan 4.420 nan 0.000 0.256 224 P C -0.392 177.230 177.300 0.536 0.000 1.384 224 P CA 0.441 63.733 63.100 0.320 0.000 0.879 224 P CB 0.462 32.300 31.700 0.230 0.000 1.403 225 Q N 0.825 120.910 119.800 0.474 0.000 2.278 225 Q HA 0.270 4.610 4.340 -0.000 0.000 0.257 225 Q C 0.100 176.232 176.000 0.221 0.000 0.928 225 Q CA -0.283 55.713 55.803 0.322 0.000 0.932 225 Q CB 0.777 29.590 28.738 0.125 0.000 1.221 225 Q HN -0.142 nan 8.270 nan 0.000 0.434 226 N N 1.945 120.627 118.700 -0.030 0.000 2.535 226 N HA -0.029 4.711 4.740 -0.000 0.000 0.294 226 N C 0.051 175.459 175.510 -0.171 0.000 1.408 226 N CA -0.087 52.740 53.050 -0.373 0.000 0.927 226 N CB 0.431 38.413 38.487 -0.842 0.000 1.276 226 N HN 0.573 nan 8.380 nan 0.000 0.505 227 D N 0.009 120.369 120.400 -0.068 0.000 2.182 227 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 227 D C 1.566 177.833 176.300 -0.056 0.000 0.986 227 D CA 0.873 54.846 54.000 -0.045 0.000 0.847 227 D CB -0.278 40.506 40.800 -0.028 0.000 0.942 227 D HN 0.524 nan 8.370 nan 0.000 0.467 228 I N -2.314 118.216 120.570 -0.067 0.000 3.444 228 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 228 I C -0.251 175.807 176.117 -0.099 0.000 1.302 228 I CA -0.316 60.945 61.300 -0.065 0.000 1.368 228 I CB -0.935 37.039 38.000 -0.043 0.000 1.048 228 I HN -0.293 nan 8.210 nan 0.000 0.487 229 D N 1.214 121.535 120.400 -0.132 0.000 2.927 229 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 229 D C 1.069 177.264 176.300 -0.175 0.000 1.163 229 D CA 1.009 54.928 54.000 -0.135 0.000 0.801 229 D CB -0.595 40.157 40.800 -0.080 0.000 0.975 229 D HN 0.607 nan 8.370 nan 0.000 0.413 230 L N -0.352 120.705 121.223 -0.277 0.000 2.081 230 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 230 L C 2.002 178.633 176.870 -0.399 0.000 1.080 230 L CA 1.574 56.204 54.840 -0.349 0.000 0.754 230 L CB -0.606 41.201 42.059 -0.419 0.000 0.893 230 L HN 0.299 nan 8.230 nan 0.000 0.433 231 H N 0.291 119.284 119.070 -0.128 0.000 2.567 231 H HA 0.202 4.758 4.556 -0.000 0.000 0.276 231 H C 1.941 177.196 175.328 -0.121 0.000 1.016 231 H CA 0.896 56.877 56.048 -0.111 0.000 1.186 231 H CB 0.042 29.755 29.762 -0.082 0.000 1.351 231 H HN 0.633 nan 8.280 nan 0.000 0.605 232 A N 0.276 123.050 122.820 -0.078 0.000 2.308 232 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 232 A C 0.698 178.195 177.584 -0.145 0.000 1.216 232 A CA -0.267 51.715 52.037 -0.092 0.000 0.864 232 A CB 0.206 19.157 19.000 -0.083 0.000 0.902 232 A HN 0.210 nan 8.150 nan 0.000 0.499 233 N N -0.318 118.266 118.700 -0.193 0.000 2.335 233 N HA 0.152 4.892 4.740 -0.000 0.000 0.304 233 N C -0.675 174.629 175.510 -0.343 0.000 1.135 233 N CA -0.581 52.315 53.050 -0.258 0.000 0.817 233 N CB 1.459 39.798 38.487 -0.246 0.000 1.294 233 N HN 0.075 nan 8.380 nan 0.000 0.497 234 D N 0.645 120.751 120.400 -0.490 0.000 2.117 234 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 234 D C 0.392 176.329 176.300 -0.604 0.000 0.982 234 D CA 1.480 55.078 54.000 -0.670 0.000 0.828 234 D CB 0.582 40.563 40.800 -1.366 0.000 0.967 234 D HN 0.410 nan 8.370 nan 0.000 0.464 235 M N 0.735 120.007 119.600 -0.546 0.000 2.267 235 M HA 0.242 4.722 4.480 -0.000 0.000 0.289 235 M C -2.010 174.059 176.300 -0.386 0.000 1.043 235 M CA -0.507 54.548 55.300 -0.409 0.000 0.928 235 M CB 2.147 34.675 32.600 -0.120 0.000 1.613 235 M HN -0.298 nan 8.290 nan 0.000 0.450 236 N N 4.693 123.073 118.700 -0.534 0.000 2.295 236 N HA 0.454 5.194 4.740 -0.000 0.000 0.293 236 N C -1.991 173.144 175.510 -0.624 0.000 1.040 236 N CA -0.310 52.480 53.050 -0.433 0.000 0.840 236 N CB 1.833 40.120 38.487 -0.334 0.000 1.468 236 N HN 0.523 nan 8.380 nan 0.000 0.478 237 F N 1.013 120.792 119.950 -0.284 0.000 2.347 237 F HA 0.286 4.813 4.527 -0.000 0.000 0.366 237 F C 0.437 176.145 175.800 -0.153 0.000 1.107 237 F CA -0.828 56.934 58.000 -0.397 0.000 1.058 237 F CB 1.157 39.535 39.000 -1.035 0.000 1.236 237 F HN 0.049 nan 8.300 nan 0.000 0.456 238 V N 4.131 124.109 119.914 0.106 0.000 2.389 238 V HA 0.424 4.544 4.120 -0.000 0.000 0.264 238 V C 0.595 176.888 176.094 0.332 0.000 1.049 238 V CA -0.897 61.482 62.300 0.133 0.000 0.932 238 V CB 0.514 32.233 31.823 -0.174 0.000 1.011 238 V HN 0.824 nan 8.190 nan 0.000 0.475 239 A N 7.434 130.492 122.820 0.396 0.000 2.520 239 A HA 0.474 4.794 4.320 -0.000 0.000 0.245 239 A C -0.174 177.460 177.584 0.082 0.000 1.072 239 A CA 0.060 52.238 52.037 0.234 0.000 0.761 239 A CB -0.124 19.006 19.000 0.216 0.000 1.004 239 A HN 0.619 nan 8.150 nan 0.000 0.499 240 I N 1.946 122.508 120.570 -0.012 0.000 2.389 240 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 240 I C 0.444 176.549 176.117 -0.020 0.000 0.999 240 I CA -0.184 61.139 61.300 0.039 0.000 1.129 240 I CB 0.930 39.023 38.000 0.155 0.000 1.288 240 I HN 0.717 nan 8.210 nan 0.000 0.444 241 A N 6.153 128.973 122.820 0.001 0.000 2.350 241 A HA 0.788 5.108 4.320 -0.000 0.000 0.324 241 A C -0.466 177.118 177.584 -0.001 0.000 1.118 241 A CA -0.565 51.468 52.037 -0.007 0.000 0.783 241 A CB 1.458 20.466 19.000 0.015 0.000 1.236 241 A HN 0.710 nan 8.150 nan 0.000 0.457 242 E N 0.923 121.119 120.200 -0.006 0.000 2.224 242 E HA 0.348 4.698 4.350 -0.000 0.000 0.265 242 E C -0.998 175.602 176.600 0.001 0.000 0.878 242 E CA -0.738 55.658 56.400 -0.006 0.000 0.759 242 E CB 1.113 30.805 29.700 -0.013 0.000 1.164 242 E HN 0.762 nan 8.360 nan 0.000 0.414 243 N N 2.156 120.859 118.700 0.005 0.000 2.714 243 N HA -0.272 4.468 4.740 -0.000 0.000 0.252 243 N C 0.632 176.151 175.510 0.015 0.000 1.014 243 N CA 0.543 53.599 53.050 0.009 0.000 0.735 243 N CB -0.841 37.649 38.487 0.005 0.000 0.924 243 N HN 0.967 nan 8.380 nan 0.000 0.540 244 G N -0.664 108.149 108.800 0.022 0.000 2.184 244 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.264 244 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.264 244 G C -0.003 174.916 174.900 0.031 0.000 0.975 244 G CA 1.011 46.130 45.100 0.031 0.000 0.642 244 G HN 0.826 nan 8.290 nan 0.000 0.536 245 K N -0.273 120.138 120.400 0.018 0.000 2.316 245 K HA 0.776 5.096 4.320 -0.000 0.000 0.251 245 K C -0.513 176.080 176.600 -0.012 0.000 0.934 245 K CA -1.340 54.955 56.287 0.013 0.000 0.802 245 K CB 1.918 34.424 32.500 0.010 0.000 1.171 245 K HN 0.012 nan 8.250 nan 0.000 0.426 246 L N 3.509 124.714 121.223 -0.030 0.000 2.367 246 L HA 0.059 4.399 4.340 -0.000 0.000 0.275 246 L C 0.839 177.621 176.870 -0.147 0.000 1.129 246 L CA 0.330 55.099 54.840 -0.118 0.000 0.839 246 L CB 1.594 43.550 42.059 -0.173 0.000 1.133 246 L HN 0.733 nan 8.230 nan 0.000 0.453 247 V N 0.467 120.287 119.914 -0.155 0.000 3.635 247 V HA 0.789 4.909 4.120 -0.000 0.000 0.266 247 V C 0.637 176.633 176.094 -0.164 0.000 1.316 247 V CA 0.667 62.905 62.300 -0.104 0.000 1.060 247 V CB -0.044 31.778 31.823 -0.003 0.000 0.820 247 V HN 0.813 nan 8.190 nan 0.000 0.447 248 G N -0.427 108.181 108.800 -0.319 0.000 2.341 248 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 248 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 248 G C -2.156 172.311 174.900 -0.721 0.000 1.274 248 G CA -0.591 44.188 45.100 -0.536 0.000 0.853 248 G HN 0.074 nan 8.290 nan 0.000 0.493 249 F N 0.099 119.852 119.950 -0.329 0.000 2.591 249 F HA 0.547 5.074 4.527 0.000 0.000 0.309 249 F C -0.246 175.498 175.800 -0.093 0.000 1.098 249 F CA -1.107 56.829 58.000 -0.106 0.000 0.937 249 F CB 2.513 41.544 39.000 0.053 0.000 1.250 249 F HN 0.177 nan 8.300 nan 0.000 0.447 250 N N 1.910 120.735 118.700 0.208 0.000 2.479 250 N HA 0.425 5.165 4.740 -0.000 0.000 0.285 250 N C -1.302 174.175 175.510 -0.055 0.000 1.075 250 N CA -0.432 52.668 53.050 0.082 0.000 0.967 250 N CB 1.746 40.174 38.487 -0.098 0.000 1.137 250 N HN 0.525 nan 8.380 nan 0.000 0.472 251 L N 3.129 124.277 121.223 -0.125 0.000 2.282 251 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 251 L C -1.413 175.225 176.870 -0.387 0.000 1.033 251 L CA -0.430 54.194 54.840 -0.361 0.000 0.807 251 L CB 0.719 42.569 42.059 -0.347 0.000 1.209 251 L HN 0.331 nan 8.230 nan 0.000 0.423 252 L N 5.823 126.769 121.223 -0.461 0.000 2.362 252 L HA 0.720 5.060 4.340 -0.000 0.000 0.275 252 L C -0.768 175.771 176.870 -0.552 0.000 0.998 252 L CA -0.292 54.315 54.840 -0.390 0.000 0.820 252 L CB 2.144 44.063 42.059 -0.234 0.000 1.270 252 L HN 0.358 nan 8.230 nan 0.000 0.415 253 V N 1.514 121.039 119.914 -0.648 0.000 2.789 253 V HA 0.812 4.932 4.120 -0.000 0.000 0.311 253 V C 0.551 176.385 176.094 -0.432 0.000 1.073 253 V CA 0.056 61.947 62.300 -0.682 0.000 0.921 253 V CB 1.708 32.817 31.823 -1.191 0.000 1.009 253 V HN 0.826 nan 8.190 nan 0.000 0.426 254 G N 2.832 111.410 108.800 -0.370 0.000 2.154 254 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.186 254 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.186 254 G C 0.415 175.204 174.900 -0.185 0.000 1.000 254 G CA -0.165 44.781 45.100 -0.257 0.000 0.664 254 G HN 1.362 nan 8.290 nan 0.000 0.513 255 G N -0.510 108.175 108.800 -0.192 0.000 2.539 255 G HA2 0.789 4.749 3.960 -0.000 0.000 0.258 255 G HA3 0.789 4.749 3.960 -0.000 0.000 0.258 255 G C 0.350 175.152 174.900 -0.163 0.000 1.202 255 G CA 0.038 45.062 45.100 -0.127 0.000 0.851 255 G HN 1.625 nan 8.290 nan 0.000 0.556 256 G N -0.686 108.040 108.800 -0.123 0.000 2.433 256 G HA2 0.366 4.326 3.960 -0.000 0.000 0.306 256 G HA3 0.366 4.326 3.960 -0.000 0.000 0.306 256 G C -0.033 174.807 174.900 -0.100 0.000 1.627 256 G CA -0.746 44.272 45.100 -0.136 0.000 0.893 256 G HN 0.634 nan 8.290 nan 0.000 0.648 257 L N 0.705 121.877 121.223 -0.085 0.000 2.672 257 L HA 0.301 4.641 4.340 -0.000 0.000 0.236 257 L C 1.636 178.471 176.870 -0.058 0.000 1.092 257 L CA -0.029 54.770 54.840 -0.069 0.000 0.887 257 L CB 0.721 42.737 42.059 -0.072 0.000 1.168 257 L HN 0.521 nan 8.230 nan 0.000 0.502 258 S N 1.615 117.285 115.700 -0.050 0.000 2.549 258 S HA 0.348 4.818 4.470 -0.000 0.000 0.286 258 S C -0.098 174.511 174.600 0.015 0.000 1.314 258 S CA -0.262 57.922 58.200 -0.027 0.000 1.062 258 S CB 0.033 63.224 63.200 -0.015 0.000 0.865 258 S HN 0.269 nan 8.310 nan 0.000 0.498 259 I N 0.944 121.526 120.570 0.020 0.000 3.264 259 I HA 0.720 4.890 4.170 -0.000 0.000 0.315 259 I C -0.861 175.286 176.117 0.050 0.000 1.154 259 I CA -1.109 60.257 61.300 0.109 0.000 0.962 259 I CB 2.167 40.286 38.000 0.198 0.000 1.265 259 I HN 0.486 nan 8.210 nan 0.000 0.463 260 E N 1.157 121.427 120.200 0.116 0.000 2.234 260 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 260 E C -1.217 175.458 176.600 0.125 0.000 0.877 260 E CA -0.824 55.596 56.400 0.033 0.000 0.758 260 E CB 1.071 30.785 29.700 0.022 0.000 1.170 260 E HN 0.577 nan 8.360 nan 0.000 0.415 261 H N 2.037 121.202 119.070 0.159 0.000 3.094 261 H HA 0.013 4.569 4.556 0.000 0.000 0.320 261 H C 1.291 176.670 175.328 0.084 0.000 1.000 261 H CA 1.738 57.900 56.048 0.191 0.000 1.413 261 H CB 0.928 30.764 29.762 0.123 0.000 1.405 261 H HN 0.960 nan 8.280 nan 0.000 0.586 262 G N 3.564 112.492 108.800 0.213 0.000 2.196 262 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.268 262 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.268 262 G C 0.652 175.347 174.900 -0.340 0.000 0.975 262 G CA 0.489 45.541 45.100 -0.079 0.000 0.648 262 G HN 0.672 nan 8.290 nan 0.000 0.538 263 N N 0.758 119.245 118.700 -0.356 0.000 2.521 263 N HA 0.299 5.039 4.740 -0.000 0.000 0.236 263 N C 1.298 176.418 175.510 -0.650 0.000 1.067 263 N CA -0.229 52.608 53.050 -0.356 0.000 0.939 263 N CB 0.325 38.724 38.487 -0.146 0.000 1.201 263 N HN 0.415 nan 8.380 nan 0.000 0.511 264 K N 1.708 121.618 120.400 -0.816 0.000 2.574 264 K HA -0.026 4.294 4.320 -0.000 0.000 0.193 264 K C 0.715 177.150 176.600 -0.275 0.000 1.035 264 K CA 0.705 56.405 56.287 -0.979 0.000 0.982 264 K CB 0.400 32.484 32.500 -0.694 0.000 0.795 264 K HN 0.433 nan 8.250 nan 0.000 0.491 265 K N 0.715 121.031 120.400 -0.140 0.000 2.393 265 K HA -0.010 4.310 4.320 -0.000 0.000 0.193 265 K C 0.671 177.312 176.600 0.068 0.000 1.026 265 K CA 0.456 56.751 56.287 0.014 0.000 1.064 265 K CB 0.511 32.970 32.500 -0.068 0.000 0.833 265 K HN 0.178 nan 8.250 nan 0.000 0.521 266 T N -1.071 113.556 114.554 0.123 0.000 2.918 266 T HA 0.543 4.893 4.350 -0.000 0.000 0.286 266 T C -0.655 174.319 174.700 0.456 0.000 1.026 266 T CA -0.804 61.401 62.100 0.175 0.000 1.031 266 T CB 1.054 70.014 68.868 0.153 0.000 1.046 266 T HN 0.157 nan 8.240 nan 0.000 0.479 267 Y N -1.454 119.105 120.300 0.431 0.000 2.662 267 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 267 Y C -0.755 175.176 175.900 0.050 0.000 1.185 267 Y CA -1.921 56.340 58.100 0.268 0.000 1.074 267 Y CB 0.496 39.109 38.460 0.254 0.000 1.330 267 Y HN 0.966 nan 8.280 nan 0.000 0.458 268 A N 2.676 125.613 122.820 0.195 0.000 2.316 268 A HA 0.834 5.154 4.320 -0.000 0.000 0.284 268 A C -0.338 177.323 177.584 0.127 0.000 1.115 268 A CA -0.668 51.406 52.037 0.062 0.000 0.812 268 A CB 0.850 19.835 19.000 -0.024 0.000 1.064 268 A HN 0.827 nan 8.150 nan 0.000 0.489 269 R N 0.505 121.036 120.500 0.052 0.000 2.651 269 R HA 0.511 4.851 4.340 -0.000 0.000 0.278 269 R C -0.450 175.847 176.300 -0.005 0.000 1.010 269 R CA -0.139 55.984 56.100 0.038 0.000 0.896 269 R CB 1.783 32.130 30.300 0.080 0.000 1.211 269 R HN 0.889 nan 8.270 nan 0.000 0.456 270 T N 0.348 114.893 114.554 -0.016 0.000 2.874 270 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 270 T C 0.433 175.204 174.700 0.118 0.000 0.994 270 T CA -0.722 61.402 62.100 0.040 0.000 1.015 270 T CB 1.494 70.242 68.868 -0.200 0.000 1.028 270 T HN 0.618 nan 8.240 nan 0.000 0.523 271 A N 1.484 124.500 122.820 0.327 0.000 2.371 271 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 271 A C 0.476 178.114 177.584 0.090 0.000 1.089 271 A CA -0.687 51.392 52.037 0.070 0.000 0.794 271 A CB 0.033 18.973 19.000 -0.100 0.000 1.029 271 A HN 0.798 nan 8.150 nan 0.000 0.488 272 S N 0.940 116.644 115.700 0.007 0.000 2.489 272 S HA 0.293 4.763 4.470 -0.000 0.000 0.291 272 S C -0.261 174.402 174.600 0.106 0.000 1.151 272 S CA -0.524 57.728 58.200 0.086 0.000 1.082 272 S CB 0.964 64.251 63.200 0.144 0.000 1.019 272 S HN 0.721 nan 8.310 nan 0.000 0.492 273 E N 1.546 121.834 120.200 0.146 0.000 2.324 273 E HA 0.109 4.459 4.350 -0.000 0.000 0.271 273 E C -0.319 176.425 176.600 0.242 0.000 1.028 273 E CA -0.011 56.472 56.400 0.139 0.000 0.890 273 E CB 0.382 30.170 29.700 0.147 0.000 1.004 273 E HN 0.499 nan 8.360 nan 0.000 0.431 274 F N 1.118 120.924 119.950 -0.240 0.000 2.453 274 F HA 0.307 4.834 4.527 -0.000 0.000 0.284 274 F C 1.207 176.727 175.800 -0.466 0.000 1.065 274 F CA 0.933 58.680 58.000 -0.420 0.000 1.411 274 F CB 0.375 38.950 39.000 -0.709 0.000 1.131 274 F HN 0.636 nan 8.300 nan 0.000 0.582 275 G N -1.626 107.069 108.800 -0.177 0.000 2.359 275 G HA2 0.171 4.131 3.960 -0.000 0.000 0.293 275 G HA3 0.171 4.131 3.960 -0.000 0.000 0.293 275 G C -2.210 172.810 174.900 0.200 0.000 1.300 275 G CA -0.954 44.161 45.100 0.025 0.000 0.888 275 G HN -0.016 nan 8.290 nan 0.000 0.541 276 Y N 1.306 121.745 120.300 0.232 0.000 2.334 276 Y HA 0.758 5.308 4.550 -0.000 0.000 0.328 276 Y C 0.008 176.118 175.900 0.351 0.000 1.130 276 Y CA -0.971 57.273 58.100 0.241 0.000 1.163 276 Y CB 1.251 39.798 38.460 0.145 0.000 1.207 276 Y HN 0.757 nan 8.280 nan 0.000 0.471 277 L N 4.666 125.596 121.223 -0.487 0.000 2.422 277 L HA 0.739 5.079 4.340 -0.000 0.000 0.264 277 L C -3.356 173.142 176.870 -0.621 0.000 0.984 277 L CA -2.509 52.161 54.840 -0.283 0.000 0.819 277 L CB 1.180 43.280 42.059 0.069 0.000 1.330 277 L HN 0.454 nan 8.230 nan 0.000 0.410 278 P HA 0.197 nan 4.420 nan 0.000 0.272 278 P C 0.955 178.064 177.300 -0.319 0.000 1.230 278 P CA -0.460 62.480 63.100 -0.267 0.000 0.788 278 P CB 0.943 32.534 31.700 -0.183 0.000 0.949 279 L N 2.703 123.705 121.223 -0.368 0.000 2.089 279 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 279 L C 2.052 178.696 176.870 -0.375 0.000 1.079 279 L CA 1.932 56.480 54.840 -0.488 0.000 0.758 279 L CB -1.259 40.535 42.059 -0.442 0.000 0.891 279 L HN 0.520 nan 8.230 nan 0.000 0.433 280 E N -2.390 117.643 120.200 -0.279 0.000 2.265 280 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 280 E C 1.172 177.684 176.600 -0.146 0.000 0.996 280 E CA 1.379 57.660 56.400 -0.197 0.000 0.832 280 E CB -0.506 29.031 29.700 -0.272 0.000 0.756 280 E HN 0.606 nan 8.360 nan 0.000 0.491 281 H N 0.642 119.661 119.070 -0.085 0.000 2.539 281 H HA 0.162 4.718 4.556 -0.000 0.000 0.269 281 H C 1.498 176.791 175.328 -0.059 0.000 0.980 281 H CA 0.820 56.827 56.048 -0.069 0.000 1.152 281 H CB 0.196 29.903 29.762 -0.091 0.000 1.407 281 H HN 0.174 nan 8.280 nan 0.000 0.564 282 T N 1.566 116.106 114.554 -0.023 0.000 2.597 282 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 282 T C 2.328 176.986 174.700 -0.070 0.000 1.053 282 T CA 1.276 63.304 62.100 -0.121 0.000 1.165 282 T CB -0.312 68.276 68.868 -0.467 0.000 0.863 282 T HN 0.273 nan 8.240 nan 0.000 0.427 283 L N 0.602 121.791 121.223 -0.057 0.000 2.093 283 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 283 L C 3.089 179.904 176.870 -0.091 0.000 1.085 283 L CA 1.100 55.802 54.840 -0.229 0.000 0.755 283 L CB -0.789 40.961 42.059 -0.516 0.000 0.904 283 L HN 0.276 nan 8.230 nan 0.000 0.435 284 A N -0.139 122.680 122.820 -0.002 0.000 1.898 284 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 284 A C 2.337 179.962 177.584 0.069 0.000 1.181 284 A CA 1.596 53.658 52.037 0.041 0.000 0.620 284 A CB -0.697 18.314 19.000 0.018 0.000 0.819 284 A HN 0.186 nan 8.150 nan 0.000 0.442 285 V N -0.198 119.777 119.914 0.101 0.000 2.358 285 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 285 V C 3.045 179.290 176.094 0.252 0.000 1.047 285 V CA 1.761 64.170 62.300 0.181 0.000 1.035 285 V CB -1.175 30.813 31.823 0.276 0.000 0.658 285 V HN 0.608 nan 8.190 nan 0.000 0.452 286 A N -0.393 122.602 122.820 0.291 0.000 1.883 286 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 286 A C 2.290 179.995 177.584 0.202 0.000 1.186 286 A CA 2.144 54.384 52.037 0.338 0.000 0.624 286 A CB -0.534 18.634 19.000 0.280 0.000 0.822 286 A HN 0.607 nan 8.150 nan 0.000 0.444 287 E N -0.352 119.964 120.200 0.194 0.000 2.077 287 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 287 E C 2.172 178.784 176.600 0.020 0.000 0.989 287 E CA 0.941 57.409 56.400 0.113 0.000 0.800 287 E CB -0.233 29.590 29.700 0.205 0.000 0.746 287 E HN 0.549 nan 8.360 nan 0.000 0.452 288 A N 0.412 123.259 122.820 0.044 0.000 1.902 288 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 288 A C 2.374 179.950 177.584 -0.013 0.000 1.181 288 A CA 1.337 53.371 52.037 -0.006 0.000 0.623 288 A CB -0.574 18.437 19.000 0.018 0.000 0.818 288 A HN 0.219 nan 8.150 nan 0.000 0.443 289 V N -0.470 119.500 119.914 0.094 0.000 2.358 289 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 289 V C 2.584 178.704 176.094 0.044 0.000 1.047 289 V CA 1.897 64.314 62.300 0.194 0.000 1.035 289 V CB -0.687 31.295 31.823 0.265 0.000 0.658 289 V HN 0.371 nan 8.190 nan 0.000 0.452 290 V N 0.988 120.798 119.914 -0.172 0.000 2.287 290 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 290 V C 2.831 178.756 176.094 -0.282 0.000 1.053 290 V CA 2.713 64.725 62.300 -0.480 0.000 1.027 290 V CB -1.214 30.312 31.823 -0.495 0.000 0.646 290 V HN 0.842 nan 8.190 nan 0.000 0.447 291 T N -1.975 112.460 114.554 -0.198 0.000 2.821 291 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 291 T C 1.941 176.497 174.700 -0.240 0.000 1.046 291 T CA 2.017 64.009 62.100 -0.180 0.000 1.139 291 T CB -0.764 68.018 68.868 -0.143 0.000 0.871 291 T HN 0.586 nan 8.240 nan 0.000 0.454 292 T N 0.063 114.398 114.554 -0.364 0.000 2.904 292 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 292 T C 2.123 176.549 174.700 -0.456 0.000 1.059 292 T CA 1.489 63.155 62.100 -0.724 0.000 1.137 292 T CB -0.462 67.607 68.868 -1.331 0.000 0.879 292 T HN 0.411 nan 8.240 nan 0.000 0.467 293 Q N 1.614 121.377 119.800 -0.062 0.000 2.079 293 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 293 Q C 2.453 178.525 176.000 0.120 0.000 0.974 293 Q CA 1.735 57.676 55.803 0.230 0.000 0.840 293 Q CB -0.654 28.292 28.738 0.347 0.000 0.898 293 Q HN 0.658 nan 8.270 nan 0.000 0.430 294 R N -0.177 120.322 120.500 -0.003 0.000 2.083 294 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 294 R C 1.113 177.452 176.300 0.066 0.000 1.137 294 R CA 1.950 58.053 56.100 0.005 0.000 0.951 294 R CB -0.312 29.954 30.300 -0.057 0.000 0.851 294 R HN 0.342 nan 8.270 nan 0.000 0.434 295 D N -0.643 119.782 120.400 0.041 0.000 2.123 295 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 295 D C 1.556 178.080 176.300 0.373 0.000 0.976 295 D CA 0.974 55.063 54.000 0.149 0.000 0.831 295 D CB -0.270 40.583 40.800 0.088 0.000 0.974 295 D HN 0.380 nan 8.370 nan 0.000 0.469 296 W N 1.760 123.083 121.300 0.038 0.000 3.003 296 W HA 0.347 5.007 4.660 -0.000 0.000 0.257 296 W C 1.232 177.820 176.519 0.114 0.000 1.308 296 W CA -0.767 56.620 57.345 0.070 0.000 1.529 296 W CB -0.932 28.571 29.460 0.072 0.000 1.115 296 W HN -0.219 nan 8.180 nan 0.000 0.659 297 G N 1.768 110.770 108.800 0.336 0.000 2.484 297 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.235 297 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.235 297 G C 0.270 175.282 174.900 0.186 0.000 1.282 297 G CA -0.401 44.851 45.100 0.253 0.000 0.857 297 G HN -0.069 nan 8.290 nan 0.000 0.571 298 N N 0.764 119.556 118.700 0.154 0.000 2.411 298 N HA -0.029 4.711 4.740 -0.000 0.000 0.265 298 N C 1.312 176.872 175.510 0.083 0.000 1.266 298 N CA -0.169 52.940 53.050 0.097 0.000 0.889 298 N CB 0.569 39.092 38.487 0.059 0.000 1.069 298 N HN 0.422 nan 8.380 nan 0.000 0.476 299 R N 2.343 122.885 120.500 0.070 0.000 2.223 299 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 299 R C 1.248 177.574 176.300 0.044 0.000 0.984 299 R CA 0.637 56.776 56.100 0.065 0.000 1.018 299 R CB -0.283 30.053 30.300 0.060 0.000 0.945 299 R HN 0.551 nan 8.270 nan 0.000 0.479 300 T N 0.226 114.798 114.554 0.029 0.000 2.939 300 T HA -0.038 4.312 4.350 -0.000 0.000 0.254 300 T C 0.248 174.951 174.700 0.005 0.000 1.041 300 T CA 0.794 62.902 62.100 0.013 0.000 1.142 300 T CB 0.047 68.917 68.868 0.003 0.000 0.874 300 T HN 0.111 nan 8.240 nan 0.000 0.452 301 D N -0.180 120.217 120.400 -0.004 0.000 2.649 301 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 301 D C 0.755 177.042 176.300 -0.020 0.000 1.112 301 D CA -0.754 53.232 54.000 -0.024 0.000 0.850 301 D CB 1.580 42.345 40.800 -0.059 0.000 1.399 301 D HN -0.080 nan 8.370 nan 0.000 0.503 302 R N 2.751 123.246 120.500 -0.008 0.000 2.115 302 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 302 R C 0.840 177.129 176.300 -0.018 0.000 1.100 302 R CA 1.184 57.290 56.100 0.009 0.000 0.980 302 R CB 0.143 30.460 30.300 0.027 0.000 0.875 302 R HN 0.300 nan 8.270 nan 0.000 0.445 303 K N 0.009 120.368 120.400 -0.068 0.000 2.555 303 K HA -0.021 4.299 4.320 -0.000 0.000 0.193 303 K C 0.864 177.272 176.600 -0.320 0.000 1.032 303 K CA 0.634 56.850 56.287 -0.117 0.000 1.004 303 K CB 0.023 32.446 32.500 -0.128 0.000 0.804 303 K HN 0.253 nan 8.250 nan 0.000 0.496 304 N N -0.155 118.357 118.700 -0.313 0.000 2.167 304 N HA 0.120 4.860 4.740 -0.000 0.000 0.234 304 N C 0.360 175.825 175.510 -0.076 0.000 1.312 304 N CA 0.091 52.795 53.050 -0.577 0.000 0.861 304 N CB 0.822 39.045 38.487 -0.439 0.000 1.217 304 N HN 0.101 nan 8.380 nan 0.000 0.504 305 A N 0.434 123.290 122.820 0.060 0.000 2.178 305 A HA 0.100 4.420 4.320 -0.000 0.000 0.211 305 A C 1.065 178.773 177.584 0.206 0.000 1.157 305 A CA 0.326 52.445 52.037 0.136 0.000 0.780 305 A CB 0.071 19.128 19.000 0.096 0.000 0.828 305 A HN 0.147 nan 8.150 nan 0.000 0.476 306 K N -0.009 120.561 120.400 0.282 0.000 2.319 306 K HA 0.241 4.561 4.320 -0.000 0.000 0.265 306 K C 1.148 177.839 176.600 0.151 0.000 1.000 306 K CA 0.744 57.142 56.287 0.185 0.000 0.943 306 K CB 0.412 32.986 32.500 0.123 0.000 0.950 306 K HN 0.138 nan 8.250 nan 0.000 0.485 307 T N 3.058 117.656 114.554 0.074 0.000 2.737 307 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 307 T C 1.272 175.940 174.700 -0.054 0.000 1.040 307 T CA 2.037 64.161 62.100 0.040 0.000 1.142 307 T CB -0.272 68.573 68.868 -0.038 0.000 0.861 307 T HN 0.720 nan 8.240 nan 0.000 0.456 308 K N 0.319 120.622 120.400 -0.162 0.000 2.152 308 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 308 K C 1.733 178.250 176.600 -0.139 0.000 1.048 308 K CA 1.605 57.767 56.287 -0.207 0.000 0.933 308 K CB -0.550 31.748 32.500 -0.337 0.000 0.721 308 K HN 0.332 nan 8.250 nan 0.000 0.447 309 Y N 2.364 122.705 120.300 0.067 0.000 2.243 309 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 309 Y C 2.743 178.731 175.900 0.146 0.000 1.124 309 Y CA 1.280 59.438 58.100 0.097 0.000 1.159 309 Y CB -0.671 37.800 38.460 0.018 0.000 1.008 309 Y HN 0.073 nan 8.280 nan 0.000 0.527 310 T N 0.821 115.556 114.554 0.303 0.000 2.708 310 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 310 T C 2.137 177.031 174.700 0.322 0.000 1.037 310 T CA 1.376 63.678 62.100 0.337 0.000 1.146 310 T CB -0.629 68.495 68.868 0.428 0.000 0.865 310 T HN 0.208 nan 8.240 nan 0.000 0.435 311 L N 0.807 122.143 121.223 0.188 0.000 2.042 311 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 311 L C 2.902 179.875 176.870 0.171 0.000 1.076 311 L CA 1.291 56.215 54.840 0.139 0.000 0.749 311 L CB -0.496 41.557 42.059 -0.010 0.000 0.893 311 L HN 0.231 nan 8.230 nan 0.000 0.432 312 E N -0.383 119.923 120.200 0.175 0.000 2.204 312 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 312 E C 2.157 178.860 176.600 0.171 0.000 0.989 312 E CA 0.757 57.260 56.400 0.172 0.000 0.824 312 E CB -0.068 29.774 29.700 0.237 0.000 0.756 312 E HN 0.411 nan 8.360 nan 0.000 0.477 313 R N 0.753 121.372 120.500 0.198 0.000 2.062 313 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 313 R C 2.401 178.773 176.300 0.120 0.000 1.125 313 R CA 1.446 57.639 56.100 0.155 0.000 0.966 313 R CB 0.111 30.507 30.300 0.161 0.000 0.861 313 R HN 0.167 nan 8.270 nan 0.000 0.433 314 V N -2.786 117.228 119.914 0.167 0.000 3.174 314 V HA 0.382 4.502 4.120 -0.000 0.000 0.254 314 V C 0.592 176.778 176.094 0.154 0.000 1.120 314 V CA 0.559 62.938 62.300 0.131 0.000 1.114 314 V CB -0.015 31.910 31.823 0.171 0.000 0.756 314 V HN 0.466 nan 8.190 nan 0.000 0.467 315 G N -0.550 108.357 108.800 0.179 0.000 2.907 315 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 315 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 315 G C -0.161 174.845 174.900 0.177 0.000 1.115 315 G CA -0.371 44.813 45.100 0.140 0.000 0.760 315 G HN 0.552 nan 8.290 nan 0.000 0.620 316 V N 1.863 121.842 119.914 0.108 0.000 2.287 316 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 316 V C 2.727 178.793 176.094 -0.046 0.000 1.053 316 V CA 2.721 65.054 62.300 0.054 0.000 1.027 316 V CB -0.394 31.440 31.823 0.018 0.000 0.646 316 V HN 0.789 nan 8.190 nan 0.000 0.447 317 E N 0.039 120.226 120.200 -0.022 0.000 2.110 317 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 317 E C 2.320 178.946 176.600 0.043 0.000 0.988 317 E CA 1.790 58.168 56.400 -0.037 0.000 0.804 317 E CB -0.654 29.042 29.700 -0.008 0.000 0.745 317 E HN 0.617 nan 8.360 nan 0.000 0.458 318 T N 1.014 115.648 114.554 0.133 0.000 2.777 318 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 318 T C 1.623 176.544 174.700 0.369 0.000 1.040 318 T CA 0.963 63.195 62.100 0.220 0.000 1.141 318 T CB -0.393 68.598 68.868 0.205 0.000 0.868 318 T HN 0.100 nan 8.240 nan 0.000 0.444 319 F N 2.016 122.121 119.950 0.259 0.000 2.146 319 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 319 F C 2.349 178.162 175.800 0.022 0.000 1.096 319 F CA 1.246 59.391 58.000 0.241 0.000 1.275 319 F CB -0.177 38.999 39.000 0.293 0.000 1.008 319 F HN -0.045 nan 8.300 nan 0.000 0.480 320 K N 0.250 120.669 120.400 0.031 0.000 2.032 320 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 320 K C 2.209 178.843 176.600 0.058 0.000 1.048 320 K CA 1.353 57.504 56.287 -0.227 0.000 0.927 320 K CB -0.450 31.677 32.500 -0.623 0.000 0.712 320 K HN 0.286 nan 8.250 nan 0.000 0.441 321 A N 1.057 123.908 122.820 0.052 0.000 1.933 321 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 321 A C 1.974 179.589 177.584 0.052 0.000 1.175 321 A CA 1.969 54.049 52.037 0.071 0.000 0.628 321 A CB -0.566 18.480 19.000 0.077 0.000 0.814 321 A HN 0.512 nan 8.150 nan 0.000 0.444 322 E N -0.098 120.111 120.200 0.014 0.000 2.106 322 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 322 E C 1.805 178.321 176.600 -0.140 0.000 0.984 322 E CA 1.412 57.745 56.400 -0.113 0.000 0.806 322 E CB -0.394 29.052 29.700 -0.423 0.000 0.750 322 E HN 0.244 nan 8.360 nan 0.000 0.458 323 V N 0.984 120.862 119.914 -0.060 0.000 2.343 323 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 323 V C 2.110 178.231 176.094 0.046 0.000 1.051 323 V CA 2.230 64.568 62.300 0.063 0.000 1.036 323 V CB -0.508 31.544 31.823 0.381 0.000 0.654 323 V HN 0.318 nan 8.190 nan 0.000 0.451 324 E N -0.288 119.950 120.200 0.063 0.000 2.077 324 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 324 E C 2.454 179.002 176.600 -0.085 0.000 0.989 324 E CA 1.193 57.547 56.400 -0.076 0.000 0.800 324 E CB -0.203 29.485 29.700 -0.021 0.000 0.746 324 E HN 0.426 nan 8.360 nan 0.000 0.452 325 R N 1.001 121.475 120.500 -0.044 0.000 2.080 325 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 325 R C 2.342 178.606 176.300 -0.061 0.000 1.137 325 R CA 1.556 57.630 56.100 -0.044 0.000 0.943 325 R CB 0.000 30.287 30.300 -0.022 0.000 0.846 325 R HN 0.068 nan 8.270 nan 0.000 0.431 326 R N -0.430 120.028 120.500 -0.072 0.000 2.075 326 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 326 R C 2.253 178.512 176.300 -0.068 0.000 1.126 326 R CA 1.285 57.342 56.100 -0.072 0.000 0.963 326 R CB -0.270 29.973 30.300 -0.096 0.000 0.858 326 R HN 0.246 nan 8.270 nan 0.000 0.435 327 A N 0.239 123.009 122.820 -0.083 0.000 2.014 327 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 327 A C 1.533 179.028 177.584 -0.147 0.000 1.163 327 A CA 1.161 53.135 52.037 -0.105 0.000 0.652 327 A CB -0.293 18.623 19.000 -0.139 0.000 0.808 327 A HN 0.485 nan 8.150 nan 0.000 0.449 328 G N -0.841 107.868 108.800 -0.151 0.000 2.142 328 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.225 328 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.225 328 G C 0.078 174.836 174.900 -0.236 0.000 1.015 328 G CA 0.453 45.463 45.100 -0.150 0.000 0.716 328 G HN 1.604 nan 8.290 nan 0.000 0.508 329 I N -4.592 115.796 120.570 -0.303 0.000 3.279 329 I HA 0.918 5.088 4.170 -0.000 0.000 0.315 329 I C -0.826 175.102 176.117 -0.314 0.000 1.187 329 I CA -1.736 59.331 61.300 -0.388 0.000 0.953 329 I CB 2.032 39.639 38.000 -0.656 0.000 1.279 329 I HN -0.101 nan 8.210 nan 0.000 0.465 330 K N 2.173 122.419 120.400 -0.256 0.000 2.426 330 K HA 0.494 4.814 4.320 -0.000 0.000 0.254 330 K C -1.611 174.919 176.600 -0.117 0.000 0.936 330 K CA -0.604 55.597 56.287 -0.144 0.000 0.801 330 K CB 1.959 34.440 32.500 -0.032 0.000 1.139 330 K HN 0.395 nan 8.250 nan 0.000 0.424 331 F N 2.028 122.011 119.950 0.054 0.000 2.518 331 F HA 0.054 4.581 4.527 0.000 0.000 0.359 331 F C 1.328 177.198 175.800 0.117 0.000 1.118 331 F CA 0.333 58.390 58.000 0.095 0.000 1.287 331 F CB 0.472 39.537 39.000 0.108 0.000 1.132 331 F HN 0.394 nan 8.300 nan 0.000 0.587 332 E N 3.475 123.907 120.200 0.387 0.000 2.312 332 E HA 0.276 4.626 4.350 -0.000 0.000 0.259 332 E C -2.273 174.500 176.600 0.288 0.000 1.122 332 E CA -1.921 54.661 56.400 0.304 0.000 0.922 332 E CB 0.554 30.479 29.700 0.376 0.000 1.109 332 E HN 0.243 nan 8.360 nan 0.000 0.442 333 P HA 0.003 nan 4.420 nan 0.000 0.272 333 P C -0.475 176.920 177.300 0.158 0.000 1.223 333 P CA -0.109 63.074 63.100 0.138 0.000 0.784 333 P CB 0.414 32.162 31.700 0.079 0.000 0.923 334 I N 2.862 123.524 120.570 0.153 0.000 2.775 334 I HA -0.038 4.132 4.170 -0.000 0.000 0.290 334 I C 1.277 177.468 176.117 0.123 0.000 1.203 334 I CA 0.724 62.133 61.300 0.181 0.000 1.433 334 I CB -0.312 37.805 38.000 0.196 0.000 1.354 334 I HN 0.302 nan 8.210 nan 0.000 0.579 335 R N 6.853 127.419 120.500 0.110 0.000 2.349 335 R HA 0.349 4.689 4.340 -0.000 0.000 0.299 335 R C -2.251 174.135 176.300 0.144 0.000 1.027 335 R CA -1.700 54.410 56.100 0.017 0.000 0.958 335 R CB 0.416 30.623 30.300 -0.156 0.000 1.047 335 R HN 0.325 nan 8.270 nan 0.000 0.468 336 P HA -0.135 nan 4.420 nan 0.000 0.263 336 P C -1.402 175.988 177.300 0.151 0.000 1.168 336 P CA 0.792 63.935 63.100 0.071 0.000 0.759 336 P CB 0.163 31.863 31.700 -0.000 0.000 0.782 337 Y N -0.239 120.004 120.300 -0.093 0.000 2.565 337 Y HA 0.679 5.228 4.550 -0.000 0.000 0.330 337 Y C -1.330 174.411 175.900 -0.264 0.000 1.150 337 Y CA -1.485 56.507 58.100 -0.180 0.000 1.055 337 Y CB 1.276 39.617 38.460 -0.199 0.000 1.337 337 Y HN 0.428 nan 8.280 nan 0.000 0.457 338 E N 2.237 122.205 120.200 -0.387 0.000 2.383 338 E HA 0.709 5.059 4.350 -0.000 0.000 0.275 338 E C -2.106 174.248 176.600 -0.410 0.000 0.918 338 E CA -0.797 55.358 56.400 -0.407 0.000 0.764 338 E CB 2.451 32.039 29.700 -0.186 0.000 1.252 338 E HN 0.385 nan 8.360 nan 0.000 0.449 339 F N 0.426 120.424 119.950 0.080 0.000 2.508 339 F HA 0.479 5.006 4.527 0.000 0.000 0.325 339 F C 1.167 177.025 175.800 0.096 0.000 1.090 339 F CA -0.676 57.397 58.000 0.122 0.000 0.945 339 F CB 2.498 41.582 39.000 0.139 0.000 1.156 339 F HN 0.729 nan 8.300 nan 0.000 0.463 340 T N -1.903 112.841 114.554 0.316 0.000 2.975 340 T HA 0.622 4.972 4.350 -0.000 0.000 0.257 340 T C 0.475 175.304 174.700 0.215 0.000 1.003 340 T CA 0.222 62.448 62.100 0.211 0.000 0.932 340 T CB 0.240 69.199 68.868 0.152 0.000 1.087 340 T HN 0.895 nan 8.240 nan 0.000 0.512 341 G N 0.159 109.103 108.800 0.240 0.000 2.441 341 G HA2 0.513 4.473 3.960 -0.000 0.000 0.294 341 G HA3 0.513 4.473 3.960 -0.000 0.000 0.294 341 G C -0.819 174.156 174.900 0.125 0.000 1.393 341 G CA -0.942 44.266 45.100 0.180 0.000 0.796 341 G HN 0.019 nan 8.290 nan 0.000 0.494 342 R N -0.797 119.748 120.500 0.076 0.000 2.531 342 R HA 0.263 4.603 4.340 -0.000 0.000 0.316 342 R C 1.179 177.485 176.300 0.010 0.000 0.955 342 R CA 0.176 56.288 56.100 0.021 0.000 1.120 342 R CB 1.550 31.851 30.300 0.001 0.000 1.361 342 R HN 0.650 nan 8.270 nan 0.000 0.534 343 G N 0.601 109.407 108.800 0.010 0.000 2.572 343 G HA2 0.119 4.079 3.960 -0.000 0.000 0.261 343 G HA3 0.119 4.079 3.960 -0.000 0.000 0.261 343 G C -0.457 174.434 174.900 -0.015 0.000 1.197 343 G CA -0.347 44.741 45.100 -0.021 0.000 0.870 343 G HN -0.077 nan 8.290 nan 0.000 0.548 344 D N -0.689 119.700 120.400 -0.019 0.000 2.383 344 D HA 0.286 4.926 4.640 -0.000 0.000 0.248 344 D C 0.401 176.689 176.300 -0.020 0.000 1.170 344 D CA 0.038 54.021 54.000 -0.028 0.000 0.977 344 D CB 0.914 41.703 40.800 -0.019 0.000 1.120 344 D HN 0.217 nan 8.370 nan 0.000 0.481 345 R N 1.013 121.497 120.500 -0.027 0.000 2.666 345 R HA 0.282 4.622 4.340 -0.000 0.000 0.275 345 R C -0.277 176.023 176.300 0.000 0.000 1.266 345 R CA -0.676 55.429 56.100 0.008 0.000 1.401 345 R CB 0.360 30.669 30.300 0.016 0.000 1.145 345 R HN 0.249 nan 8.270 nan 0.000 0.581 346 I N 2.147 122.714 120.570 -0.006 0.000 2.683 346 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 346 I C 1.410 177.512 176.117 -0.025 0.000 1.175 346 I CA 1.148 62.435 61.300 -0.022 0.000 1.429 346 I CB -0.226 37.763 38.000 -0.018 0.000 1.371 346 I HN 0.846 nan 8.210 nan 0.000 0.569 347 G N 6.473 115.218 108.800 -0.092 0.000 2.548 347 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.208 347 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.208 347 G C -1.184 173.652 174.900 -0.107 0.000 1.308 347 G CA -0.785 44.244 45.100 -0.118 0.000 0.924 347 G HN 0.553 nan 8.290 nan 0.000 0.540 348 W N 0.317 121.683 121.300 0.110 0.000 2.272 348 W HA 0.528 5.188 4.660 0.000 0.000 0.318 348 W C 0.783 177.479 176.519 0.295 0.000 1.255 348 W CA 0.200 57.675 57.345 0.217 0.000 1.200 348 W CB 1.545 31.120 29.460 0.192 0.000 1.170 348 W HN 0.841 nan 8.180 nan 0.000 0.549 349 V N 0.694 120.964 119.914 0.593 0.000 2.925 349 V HA 0.537 4.657 4.120 -0.000 0.000 0.311 349 V C -0.766 175.366 176.094 0.064 0.000 1.104 349 V CA -1.938 60.553 62.300 0.317 0.000 0.954 349 V CB 1.755 33.695 31.823 0.196 0.000 1.022 349 V HN 0.496 nan 8.190 nan 0.000 0.427 350 K N 2.235 122.410 120.400 -0.376 0.000 2.276 350 K HA 0.657 4.977 4.320 -0.000 0.000 0.285 350 K C 0.536 176.832 176.600 -0.506 0.000 1.062 350 K CA 0.413 56.129 56.287 -0.951 0.000 0.918 350 K CB 0.999 32.918 32.500 -0.967 0.000 1.055 350 K HN 1.126 nan 8.250 nan 0.000 0.477 351 G N 3.872 112.316 108.800 -0.593 0.000 2.945 351 G HA2 0.319 4.279 3.960 -0.000 0.000 0.156 351 G HA3 0.319 4.279 3.960 -0.000 0.000 0.156 351 G C -0.016 174.740 174.900 -0.240 0.000 1.375 351 G CA -0.803 44.086 45.100 -0.353 0.000 1.039 351 G HN 0.747 nan 8.290 nan 0.000 0.586 352 I N -2.087 118.409 120.570 -0.122 0.000 2.612 352 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 352 I C 0.051 176.120 176.117 -0.081 0.000 1.011 352 I CA -0.630 60.629 61.300 -0.068 0.000 1.326 352 I CB 1.036 39.040 38.000 0.007 0.000 1.427 352 I HN 0.564 nan 8.210 nan 0.000 0.537 353 D N 2.738 123.104 120.400 -0.056 0.000 3.639 353 D HA -0.275 4.365 4.640 -0.000 0.000 0.162 353 D C 0.295 176.562 176.300 -0.055 0.000 1.054 353 D CA 1.669 55.648 54.000 -0.035 0.000 1.085 353 D CB -0.764 40.032 40.800 -0.006 0.000 0.547 353 D HN 1.009 nan 8.370 nan 0.000 0.595 354 D N 1.341 121.733 120.400 -0.013 0.000 2.388 354 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 354 D C -0.116 176.225 176.300 0.068 0.000 1.133 354 D CA -0.087 53.933 54.000 0.032 0.000 0.831 354 D CB -0.849 39.991 40.800 0.067 0.000 0.962 354 D HN 0.323 nan 8.370 nan 0.000 0.502 355 N N -0.057 118.613 118.700 -0.050 0.000 2.524 355 N HA 0.348 5.088 4.740 -0.000 0.000 0.283 355 N C -1.003 174.337 175.510 -0.284 0.000 1.142 355 N CA -0.444 52.583 53.050 -0.038 0.000 0.984 355 N CB 0.773 39.235 38.487 -0.042 0.000 1.155 355 N HN 0.043 nan 8.380 nan 0.000 0.467 356 W N 0.048 121.270 121.300 -0.130 0.000 2.950 356 W HA 0.359 5.019 4.660 -0.000 0.000 0.340 356 W C -0.447 176.093 176.519 0.036 0.000 1.139 356 W CA -0.523 56.785 57.345 -0.062 0.000 1.188 356 W CB 1.073 30.560 29.460 0.046 0.000 1.426 356 W HN 0.319 nan 8.180 nan 0.000 0.531 357 H N 2.853 122.232 119.070 0.515 0.000 2.547 357 H HA 0.440 4.996 4.556 0.000 0.000 0.342 357 H C -1.165 174.230 175.328 0.112 0.000 1.048 357 H CA -0.979 55.217 56.048 0.247 0.000 1.204 357 H CB 1.899 31.706 29.762 0.075 0.000 1.493 357 H HN 0.232 nan 8.280 nan 0.000 0.511 358 L N 3.400 124.534 121.223 -0.150 0.000 2.277 358 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 358 L C -0.239 176.382 176.870 -0.415 0.000 1.028 358 L CA -0.144 54.283 54.840 -0.688 0.000 0.835 358 L CB 0.963 42.170 42.059 -1.419 0.000 1.215 358 L HN 0.467 nan 8.230 nan 0.000 0.425 359 T N 6.482 120.861 114.554 -0.291 0.000 2.771 359 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 359 T C -0.019 174.551 174.700 -0.218 0.000 0.954 359 T CA -0.184 61.784 62.100 -0.219 0.000 1.045 359 T CB 0.436 69.228 68.868 -0.127 0.000 0.917 359 T HN 0.409 nan 8.240 nan 0.000 0.484 360 L N 3.782 124.870 121.223 -0.225 0.000 2.282 360 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 360 L C -0.079 176.743 176.870 -0.078 0.000 1.033 360 L CA -1.057 53.680 54.840 -0.171 0.000 0.807 360 L CB 0.791 42.705 42.059 -0.242 0.000 1.209 360 L HN 0.585 nan 8.230 nan 0.000 0.423 361 F N 5.419 125.295 119.950 -0.123 0.000 2.472 361 F HA 0.447 4.974 4.527 -0.000 0.000 0.364 361 F C -0.260 175.502 175.800 -0.063 0.000 1.090 361 F CA -0.241 57.709 58.000 -0.084 0.000 1.188 361 F CB 0.302 39.261 39.000 -0.069 0.000 1.105 361 F HN 0.221 nan 8.300 nan 0.000 0.536 362 I N 6.202 126.270 120.570 -0.837 0.000 2.411 362 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 362 I C -0.365 175.224 176.117 -0.880 0.000 1.012 362 I CA -0.782 60.124 61.300 -0.656 0.000 1.119 362 I CB 1.558 39.387 38.000 -0.285 0.000 1.261 362 I HN 0.587 nan 8.210 nan 0.000 0.448 363 E N 6.997 126.683 120.200 -0.857 0.000 2.498 363 E HA -0.045 4.305 4.350 -0.000 0.000 0.252 363 E C 0.298 176.781 176.600 -0.194 0.000 1.025 363 E CA 0.418 56.536 56.400 -0.469 0.000 0.938 363 E CB 0.217 29.853 29.700 -0.107 0.000 0.947 363 E HN 0.581 nan 8.360 nan 0.000 0.478 364 N N 3.313 121.940 118.700 -0.121 0.000 2.815 364 N HA -0.239 4.501 4.740 -0.000 0.000 0.247 364 N C 0.715 176.204 175.510 -0.036 0.000 1.030 364 N CA 1.161 54.190 53.050 -0.034 0.000 0.881 364 N CB -1.482 37.012 38.487 0.011 0.000 1.134 364 N HN 0.863 nan 8.380 nan 0.000 0.582 365 G N 0.142 108.884 108.800 -0.096 0.000 2.187 365 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.261 365 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.261 365 G C 0.125 175.038 174.900 0.023 0.000 1.000 365 G CA 0.907 45.979 45.100 -0.047 0.000 0.718 365 G HN 0.611 nan 8.290 nan 0.000 0.519 366 R N 0.409 120.932 120.500 0.038 0.000 2.220 366 R HA 0.585 4.925 4.340 -0.000 0.000 0.340 366 R C 0.234 176.613 176.300 0.130 0.000 1.076 366 R CA -0.686 55.477 56.100 0.106 0.000 0.920 366 R CB -0.160 30.225 30.300 0.142 0.000 1.062 366 R HN 0.278 nan 8.270 nan 0.000 0.469 367 I N 6.244 126.882 120.570 0.113 0.000 2.297 367 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 367 I C -0.762 175.375 176.117 0.034 0.000 1.033 367 I CA -0.589 60.773 61.300 0.102 0.000 1.253 367 I CB 0.862 38.959 38.000 0.161 0.000 1.396 367 I HN 0.449 nan 8.210 nan 0.000 0.476 368 L N 6.008 127.181 121.223 -0.083 0.000 2.622 368 L HA 0.493 4.833 4.340 -0.000 0.000 0.258 368 L C -1.486 175.110 176.870 -0.456 0.000 0.996 368 L CA -0.465 54.200 54.840 -0.293 0.000 0.858 368 L CB 2.224 44.008 42.059 -0.459 0.000 1.449 368 L HN 0.277 nan 8.230 nan 0.000 0.411 369 D N 2.117 122.312 120.400 -0.342 0.000 2.317 369 D HA 0.343 4.983 4.640 -0.000 0.000 0.252 369 D C -1.177 174.915 176.300 -0.346 0.000 1.174 369 D CA 0.679 54.541 54.000 -0.229 0.000 0.866 369 D CB 0.470 41.215 40.800 -0.092 0.000 1.127 369 D HN 0.254 nan 8.370 nan 0.000 0.467 370 Y N 1.534 121.856 120.300 0.036 0.000 2.487 370 Y HA 0.347 4.897 4.550 -0.000 0.000 0.337 370 Y C -1.828 174.089 175.900 0.028 0.000 1.076 370 Y CA -2.688 55.432 58.100 0.033 0.000 1.115 370 Y CB 0.913 39.393 38.460 0.032 0.000 1.235 370 Y HN 0.181 nan 8.280 nan 0.000 0.468 371 P HA 0.120 nan 4.420 nan 0.000 0.263 371 P C -0.045 177.316 177.300 0.102 0.000 1.195 371 P CA 1.468 64.635 63.100 0.111 0.000 0.762 371 P CB 0.550 32.305 31.700 0.092 0.000 0.799 372 A N 3.363 126.228 122.820 0.075 0.000 3.172 372 A HA -0.248 4.072 4.320 -0.000 0.000 0.263 372 A C 0.585 178.213 177.584 0.073 0.000 1.215 372 A CA 1.015 53.089 52.037 0.062 0.000 1.065 372 A CB -2.099 16.931 19.000 0.049 0.000 1.148 372 A HN 0.625 nan 8.150 nan 0.000 0.904 373 R N -0.795 119.770 120.500 0.107 0.000 2.754 373 R HA 0.233 4.573 4.340 -0.000 0.000 0.255 373 R C -3.002 173.375 176.300 0.128 0.000 1.723 373 R CA -0.962 55.213 56.100 0.125 0.000 1.596 373 R CB 1.476 31.877 30.300 0.167 0.000 1.424 373 R HN 0.314 nan 8.270 nan 0.000 0.662 374 P HA 0.038 nan 4.420 nan 0.000 0.235 374 P C 0.855 178.183 177.300 0.047 0.000 1.765 374 P CA 0.069 63.197 63.100 0.046 0.000 1.034 374 P CB 0.063 31.785 31.700 0.037 0.000 1.984 375 L N 0.741 122.001 121.223 0.061 0.000 2.012 375 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 375 L C 2.680 179.586 176.870 0.060 0.000 1.073 375 L CA 1.798 56.674 54.840 0.060 0.000 0.748 375 L CB -0.924 41.191 42.059 0.095 0.000 0.891 375 L HN 0.193 nan 8.230 nan 0.000 0.431 376 K N -0.146 120.285 120.400 0.052 0.000 2.025 376 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 376 K C 2.094 178.767 176.600 0.122 0.000 1.049 376 K CA 1.859 58.205 56.287 0.098 0.000 0.933 376 K CB -0.043 32.483 32.500 0.043 0.000 0.714 376 K HN 0.166 nan 8.250 nan 0.000 0.438 377 T N -0.051 114.548 114.554 0.074 0.000 2.746 377 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 377 T C 1.713 176.463 174.700 0.084 0.000 1.039 377 T CA 1.295 63.441 62.100 0.077 0.000 1.142 377 T CB -0.508 68.389 68.868 0.047 0.000 0.866 377 T HN 0.532 nan 8.240 nan 0.000 0.444 378 G N 1.455 110.292 108.800 0.062 0.000 2.446 378 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 378 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 378 G C 1.472 176.394 174.900 0.037 0.000 1.168 378 G CA 0.531 45.655 45.100 0.039 0.000 0.771 378 G HN 0.448 nan 8.290 nan 0.000 0.551 379 L N -0.386 120.868 121.223 0.052 0.000 2.131 379 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 379 L C 2.671 179.645 176.870 0.173 0.000 1.092 379 L CA 0.324 55.172 54.840 0.014 0.000 0.759 379 L CB -0.288 41.799 42.059 0.047 0.000 0.903 379 L HN 0.236 nan 8.230 nan 0.000 0.435 380 L N -0.436 120.946 121.223 0.265 0.000 2.056 380 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 380 L C 2.572 179.552 176.870 0.184 0.000 1.078 380 L CA 1.707 56.720 54.840 0.289 0.000 0.749 380 L CB -0.496 41.694 42.059 0.220 0.000 0.901 380 L HN 0.128 nan 8.230 nan 0.000 0.433 381 E N 0.041 120.317 120.200 0.126 0.000 2.085 381 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 381 E C 2.342 179.005 176.600 0.105 0.000 0.994 381 E CA 1.835 58.292 56.400 0.096 0.000 0.801 381 E CB -0.370 29.371 29.700 0.068 0.000 0.743 381 E HN 0.594 nan 8.360 nan 0.000 0.453 382 I N 1.008 121.638 120.570 0.101 0.000 2.226 382 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 382 I C 2.436 178.687 176.117 0.224 0.000 1.100 382 I CA 1.043 62.416 61.300 0.122 0.000 1.374 382 I CB -0.326 37.688 38.000 0.023 0.000 1.057 382 I HN -0.005 nan 8.210 nan 0.000 0.413 383 A N 0.703 123.675 122.820 0.254 0.000 1.972 383 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 383 A C 2.275 179.921 177.584 0.103 0.000 1.169 383 A CA 1.486 53.620 52.037 0.162 0.000 0.635 383 A CB -0.398 18.701 19.000 0.165 0.000 0.810 383 A HN 0.348 nan 8.150 nan 0.000 0.446 384 K N -0.407 120.064 120.400 0.118 0.000 2.155 384 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 384 K C 1.624 178.268 176.600 0.074 0.000 1.052 384 K CA 1.558 57.895 56.287 0.083 0.000 0.948 384 K CB -0.247 32.300 32.500 0.079 0.000 0.728 384 K HN 0.828 nan 8.250 nan 0.000 0.448 385 I N -2.621 118.011 120.570 0.102 0.000 4.057 385 I HA 0.133 4.303 4.170 -0.000 0.000 0.334 385 I C 0.491 176.691 176.117 0.137 0.000 1.308 385 I CA -0.454 60.905 61.300 0.098 0.000 1.125 385 I CB -0.085 37.972 38.000 0.095 0.000 1.034 385 I HN -0.095 nan 8.210 nan 0.000 0.401 386 H N 3.148 122.250 119.070 0.053 0.000 2.848 386 H HA 0.228 4.784 4.556 -0.000 0.000 0.317 386 H C 0.910 176.251 175.328 0.022 0.000 1.046 386 H CA 0.129 56.215 56.048 0.064 0.000 1.470 386 H CB 1.005 30.836 29.762 0.115 0.000 1.483 386 H HN 0.013 nan 8.280 nan 0.000 0.548 387 K N 3.506 123.674 120.400 -0.387 0.000 1.984 387 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 387 K C 1.406 177.682 176.600 -0.540 0.000 1.046 387 K CA 1.125 57.203 56.287 -0.347 0.000 0.934 387 K CB -0.447 31.972 32.500 -0.135 0.000 0.717 387 K HN 0.752 nan 8.250 nan 0.000 0.438 388 G N 1.492 109.750 108.800 -0.903 0.000 2.783 388 G HA2 0.166 4.126 3.960 -0.000 0.000 0.182 388 G HA3 0.166 4.126 3.960 -0.000 0.000 0.182 388 G C -0.395 174.294 174.900 -0.353 0.000 1.516 388 G CA -0.023 44.823 45.100 -0.424 0.000 1.079 388 G HN 0.321 nan 8.290 nan 0.000 0.573 389 D N -1.827 118.602 120.400 0.048 0.000 2.689 389 D HA 0.611 5.251 4.640 -0.000 0.000 0.255 389 D C -1.010 175.475 176.300 0.309 0.000 1.113 389 D CA -0.753 53.275 54.000 0.047 0.000 1.115 389 D CB 0.727 41.510 40.800 -0.028 0.000 1.334 389 D HN 0.134 nan 8.370 nan 0.000 0.621 390 F N -0.904 119.059 119.950 0.022 0.000 2.523 390 F HA 0.589 5.116 4.527 -0.000 0.000 0.329 390 F C 0.348 176.095 175.800 -0.088 0.000 1.061 390 F CA -1.130 56.809 58.000 -0.103 0.000 0.967 390 F CB 1.401 40.266 39.000 -0.225 0.000 1.218 390 F HN 0.064 nan 8.300 nan 0.000 0.480 391 R N 1.979 122.516 120.500 0.062 0.000 2.502 391 R HA 0.549 4.889 4.340 -0.000 0.000 0.300 391 R C -1.241 175.049 176.300 -0.016 0.000 0.984 391 R CA -0.659 55.434 56.100 -0.012 0.000 0.882 391 R CB 2.256 32.479 30.300 -0.128 0.000 1.180 391 R HN 0.513 nan 8.270 nan 0.000 0.444 392 I N 2.944 123.543 120.570 0.049 0.000 2.352 392 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 392 I C 1.200 177.326 176.117 0.014 0.000 1.036 392 I CA -0.105 61.225 61.300 0.051 0.000 1.336 392 I CB 1.309 39.390 38.000 0.135 0.000 1.407 392 I HN 0.618 nan 8.210 nan 0.000 0.497 393 T N 2.601 117.145 114.554 -0.016 0.000 2.874 393 T HA 0.426 4.776 4.350 -0.000 0.000 0.281 393 T C 1.037 175.732 174.700 -0.008 0.000 0.994 393 T CA -0.433 61.654 62.100 -0.021 0.000 1.015 393 T CB 1.742 70.585 68.868 -0.042 0.000 1.028 393 T HN 0.634 nan 8.240 nan 0.000 0.523 394 A N 1.212 124.027 122.820 -0.010 0.000 2.239 394 A HA 0.098 4.418 4.320 -0.000 0.000 0.209 394 A C 1.662 179.240 177.584 -0.011 0.000 1.171 394 A CA 0.244 52.274 52.037 -0.011 0.000 0.768 394 A CB -0.651 18.337 19.000 -0.018 0.000 0.790 394 A HN 0.817 nan 8.150 nan 0.000 0.478 395 N N -0.028 118.667 118.700 -0.008 0.000 2.238 395 N HA 0.103 4.843 4.740 -0.000 0.000 0.222 395 N C -0.553 174.955 175.510 -0.004 0.000 1.133 395 N CA 0.108 53.160 53.050 0.003 0.000 0.854 395 N CB 0.379 38.875 38.487 0.015 0.000 1.041 395 N HN 0.524 nan 8.380 nan 0.000 0.510 396 Q N -0.428 119.364 119.800 -0.014 0.000 2.487 396 Q HA -0.159 4.181 4.340 -0.000 0.000 0.279 396 Q C -0.759 175.202 176.000 -0.065 0.000 1.228 396 Q CA 0.706 56.494 55.803 -0.025 0.000 0.873 396 Q CB -1.266 27.458 28.738 -0.023 0.000 1.260 396 Q HN 0.351 nan 8.270 nan 0.000 0.471 397 N N -0.080 118.581 118.700 -0.064 0.000 2.619 397 N HA 0.773 5.513 4.740 -0.000 0.000 0.294 397 N C -1.151 174.292 175.510 -0.111 0.000 1.279 397 N CA -0.721 52.265 53.050 -0.106 0.000 0.867 397 N CB 1.246 39.688 38.487 -0.074 0.000 1.329 397 N HN 0.086 nan 8.380 nan 0.000 0.557 398 L N 0.682 121.799 121.223 -0.177 0.000 2.410 398 L HA 0.598 4.938 4.340 -0.000 0.000 0.270 398 L C -1.273 175.410 176.870 -0.312 0.000 0.983 398 L CA -0.387 54.300 54.840 -0.254 0.000 0.822 398 L CB 1.274 43.101 42.059 -0.387 0.000 1.285 398 L HN 0.452 nan 8.230 nan 0.000 0.409 399 I N 5.857 126.254 120.570 -0.289 0.000 2.339 399 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 399 I C -0.427 175.505 176.117 -0.309 0.000 0.994 399 I CA -0.496 60.637 61.300 -0.277 0.000 1.191 399 I CB 1.552 39.419 38.000 -0.221 0.000 1.343 399 I HN 0.480 nan 8.210 nan 0.000 0.458 400 I N 6.345 126.697 120.570 -0.364 0.000 2.281 400 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 400 I C 0.637 176.715 176.117 -0.066 0.000 1.085 400 I CA -0.010 61.079 61.300 -0.352 0.000 1.257 400 I CB 0.654 38.344 38.000 -0.517 0.000 1.430 400 I HN 0.605 nan 8.210 nan 0.000 0.489 401 A N 4.658 127.559 122.820 0.134 0.000 2.310 401 A HA 0.658 4.978 4.320 -0.000 0.000 0.299 401 A C 0.979 178.868 177.584 0.508 0.000 1.147 401 A CA 0.081 52.289 52.037 0.285 0.000 0.818 401 A CB 0.639 19.644 19.000 0.007 0.000 1.096 401 A HN 1.046 nan 8.150 nan 0.000 0.495 402 G N 0.955 110.116 108.800 0.602 0.000 2.298 402 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.287 402 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.287 402 G C -0.110 175.021 174.900 0.385 0.000 1.075 402 G CA 0.085 45.417 45.100 0.385 0.000 0.960 402 G HN 1.306 nan 8.290 nan 0.000 0.502 403 V N 1.237 121.413 119.914 0.437 0.000 2.432 403 V HA 0.345 4.465 4.120 -0.000 0.000 0.271 403 V C -1.334 174.935 176.094 0.291 0.000 1.046 403 V CA -1.452 61.101 62.300 0.421 0.000 0.945 403 V CB 1.552 33.685 31.823 0.518 0.000 0.992 403 V HN 0.230 nan 8.190 nan 0.000 0.471 404 P HA 0.085 nan 4.420 nan 0.000 0.271 404 P C 0.913 178.276 177.300 0.104 0.000 1.216 404 P CA -0.081 63.105 63.100 0.144 0.000 0.776 404 P CB 0.699 32.453 31.700 0.090 0.000 0.881 405 E N 2.102 122.380 120.200 0.131 0.000 2.187 405 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 405 E C 1.410 177.927 176.600 -0.138 0.000 1.004 405 E CA 1.968 58.341 56.400 -0.046 0.000 0.813 405 E CB -0.118 29.622 29.700 0.067 0.000 0.736 405 E HN 0.503 nan 8.360 nan 0.000 0.468 406 S N 0.196 115.868 115.700 -0.047 0.000 2.419 406 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 406 S C 1.532 176.101 174.600 -0.052 0.000 1.016 406 S CA 0.890 59.060 58.200 -0.050 0.000 0.974 406 S CB -0.023 63.170 63.200 -0.012 0.000 0.786 406 S HN 0.242 nan 8.310 nan 0.000 0.492 407 E N 1.388 121.573 120.200 -0.024 0.000 2.478 407 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 407 E C 1.599 178.193 176.600 -0.009 0.000 1.045 407 E CA 0.093 56.503 56.400 0.016 0.000 0.868 407 E CB -0.128 29.629 29.700 0.096 0.000 0.885 407 E HN 0.622 nan 8.360 nan 0.000 0.505 408 K N 1.248 121.545 120.400 -0.172 0.000 2.034 408 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 408 K C 2.171 178.688 176.600 -0.138 0.000 1.051 408 K CA 1.764 57.832 56.287 -0.365 0.000 0.931 408 K CB -0.227 31.707 32.500 -0.943 0.000 0.715 408 K HN 0.064 nan 8.250 nan 0.000 0.446 409 A N 1.618 124.348 122.820 -0.150 0.000 1.940 409 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 409 A C 1.931 179.523 177.584 0.013 0.000 1.176 409 A CA 1.657 53.656 52.037 -0.064 0.000 0.631 409 A CB -0.325 18.626 19.000 -0.082 0.000 0.814 409 A HN 0.232 nan 8.150 nan 0.000 0.446 410 K N -0.420 119.994 120.400 0.023 0.000 2.002 410 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 410 K C 1.858 178.506 176.600 0.079 0.000 1.048 410 K CA 1.473 57.789 56.287 0.048 0.000 0.930 410 K CB -0.327 32.204 32.500 0.053 0.000 0.714 410 K HN 0.392 nan 8.250 nan 0.000 0.438 411 I N 1.489 122.133 120.570 0.125 0.000 2.163 411 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 411 I C 2.429 178.623 176.117 0.129 0.000 1.085 411 I CA 1.592 62.977 61.300 0.142 0.000 1.347 411 I CB -1.032 37.111 38.000 0.239 0.000 1.044 411 I HN 0.340 nan 8.210 nan 0.000 0.408 412 E N 1.210 121.544 120.200 0.224 0.000 2.118 412 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 412 E C 2.279 178.933 176.600 0.090 0.000 0.992 412 E CA 1.352 57.871 56.400 0.199 0.000 0.804 412 E CB 0.025 29.906 29.700 0.301 0.000 0.741 412 E HN 0.331 nan 8.360 nan 0.000 0.458 413 K N 0.381 120.823 120.400 0.069 0.000 2.032 413 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 413 K C 2.119 178.738 176.600 0.031 0.000 1.048 413 K CA 1.695 58.007 56.287 0.041 0.000 0.927 413 K CB -0.133 32.386 32.500 0.033 0.000 0.712 413 K HN 0.191 nan 8.250 nan 0.000 0.441 414 I N 0.749 121.338 120.570 0.031 0.000 2.202 414 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 414 I C 2.537 178.655 176.117 0.001 0.000 1.091 414 I CA 1.127 62.438 61.300 0.020 0.000 1.368 414 I CB -0.451 37.563 38.000 0.024 0.000 1.058 414 I HN 0.224 nan 8.210 nan 0.000 0.410 415 A N 0.742 123.551 122.820 -0.018 0.000 1.908 415 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 415 A C 2.280 179.850 177.584 -0.024 0.000 1.181 415 A CA 2.006 54.012 52.037 -0.051 0.000 0.627 415 A CB -0.474 18.464 19.000 -0.103 0.000 0.818 415 A HN 0.227 nan 8.150 nan 0.000 0.445 416 K N 0.013 120.412 120.400 -0.002 0.000 2.002 416 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 416 K C 2.022 178.629 176.600 0.012 0.000 1.048 416 K CA 1.749 58.041 56.287 0.008 0.000 0.930 416 K CB -0.201 32.312 32.500 0.021 0.000 0.714 416 K HN 0.604 nan 8.250 nan 0.000 0.438 417 E N -0.306 119.903 120.200 0.015 0.000 2.110 417 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 417 E C 1.752 178.365 176.600 0.021 0.000 0.988 417 E CA 1.274 57.685 56.400 0.018 0.000 0.804 417 E CB -0.020 29.692 29.700 0.020 0.000 0.745 417 E HN 0.191 nan 8.360 nan 0.000 0.458 418 S N -0.695 115.016 115.700 0.018 0.000 2.561 418 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 418 S C 1.414 176.033 174.600 0.032 0.000 0.977 418 S CA 0.619 58.833 58.200 0.024 0.000 0.926 418 S CB 0.445 63.655 63.200 0.016 0.000 0.769 418 S HN 0.530 nan 8.310 nan 0.000 0.533 419 G N 1.059 109.874 108.800 0.025 0.000 2.157 419 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 419 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 419 G C 0.628 175.544 174.900 0.027 0.000 0.979 419 G CA 0.331 45.451 45.100 0.033 0.000 0.650 419 G HN 0.501 nan 8.290 nan 0.000 0.529 420 L N -0.622 120.601 121.223 0.001 0.000 2.376 420 L HA 0.289 4.629 4.340 -0.000 0.000 0.219 420 L C 2.419 179.275 176.870 -0.023 0.000 1.133 420 L CA 1.038 55.862 54.840 -0.026 0.000 0.816 420 L CB -0.078 41.934 42.059 -0.079 0.000 0.933 420 L HN 0.377 nan 8.230 nan 0.000 0.449 421 M N -0.901 118.690 119.600 -0.014 0.000 2.673 421 M HA 0.155 4.635 4.480 -0.000 0.000 0.334 421 M C -0.368 175.939 176.300 0.011 0.000 1.211 421 M CA -0.295 54.996 55.300 -0.014 0.000 0.962 421 M CB 0.270 32.849 32.600 -0.035 0.000 1.343 421 M HN 0.021 nan 8.290 nan 0.000 0.511 422 N N 2.218 120.938 118.700 0.033 0.000 2.452 422 N HA 0.221 4.961 4.740 -0.000 0.000 0.266 422 N C -0.192 175.332 175.510 0.023 0.000 1.209 422 N CA 0.176 53.245 53.050 0.031 0.000 0.929 422 N CB 0.900 39.413 38.487 0.043 0.000 1.063 422 N HN 0.268 nan 8.380 nan 0.000 0.472 423 A N 2.110 124.926 122.820 -0.007 0.000 2.488 423 A HA 0.398 4.718 4.320 -0.000 0.000 0.249 423 A C 0.528 178.070 177.584 -0.070 0.000 1.083 423 A CA -0.352 51.661 52.037 -0.040 0.000 0.768 423 A CB 0.055 19.035 19.000 -0.034 0.000 1.017 423 A HN 0.509 nan 8.150 nan 0.000 0.496 424 V N 0.265 120.091 119.914 -0.146 0.000 3.126 424 V HA 0.881 5.001 4.120 -0.000 0.000 0.314 424 V C 0.283 176.253 176.094 -0.206 0.000 1.138 424 V CA -0.229 61.947 62.300 -0.207 0.000 1.034 424 V CB 1.188 32.769 31.823 -0.404 0.000 1.075 424 V HN 1.192 nan 8.190 nan 0.000 0.442 425 T N -1.319 113.125 114.554 -0.184 0.000 2.868 425 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 425 T C -1.814 172.789 174.700 -0.163 0.000 1.028 425 T CA -1.001 61.017 62.100 -0.137 0.000 1.059 425 T CB 0.857 69.665 68.868 -0.102 0.000 0.991 425 T HN 0.612 nan 8.240 nan 0.000 0.531 426 P HA -0.101 nan 4.420 nan 0.000 0.220 426 P C 1.722 178.982 177.300 -0.066 0.000 1.148 426 P CA 0.745 63.795 63.100 -0.084 0.000 0.803 426 P CB 0.073 31.782 31.700 0.015 0.000 0.782 427 Q N 0.226 120.008 119.800 -0.029 0.000 2.020 427 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 427 Q C 2.322 178.277 176.000 -0.076 0.000 0.982 427 Q CA 1.796 57.589 55.803 -0.016 0.000 0.838 427 Q CB -0.795 27.918 28.738 -0.042 0.000 0.899 427 Q HN 0.001 nan 8.270 nan 0.000 0.423 428 R N -0.087 120.326 120.500 -0.145 0.000 2.096 428 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 428 R C 1.974 178.134 176.300 -0.233 0.000 1.127 428 R CA 1.708 57.703 56.100 -0.175 0.000 0.968 428 R CB -0.094 30.056 30.300 -0.250 0.000 0.861 428 R HN 0.413 nan 8.270 nan 0.000 0.440 429 E N -0.408 119.571 120.200 -0.370 0.000 2.265 429 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 429 E C 0.381 176.940 176.600 -0.068 0.000 0.996 429 E CA 1.028 57.245 56.400 -0.306 0.000 0.832 429 E CB 0.021 29.544 29.700 -0.295 0.000 0.756 429 E HN 0.439 nan 8.360 nan 0.000 0.491 430 N N -0.156 118.501 118.700 -0.071 0.000 2.328 430 N HA 0.102 4.842 4.740 -0.000 0.000 0.247 430 N C -1.241 174.292 175.510 0.038 0.000 1.165 430 N CA -0.120 52.915 53.050 -0.026 0.000 0.873 430 N CB 1.191 39.633 38.487 -0.074 0.000 1.125 430 N HN -0.156 nan 8.380 nan 0.000 0.513 431 S N 0.584 116.320 115.700 0.061 0.000 2.568 431 S HA 0.632 5.102 4.470 -0.000 0.000 0.302 431 S C -0.686 173.975 174.600 0.103 0.000 1.082 431 S CA -0.665 57.584 58.200 0.081 0.000 1.009 431 S CB 2.042 65.289 63.200 0.078 0.000 1.069 431 S HN 0.193 nan 8.310 nan 0.000 0.500 432 M N 1.948 121.602 119.600 0.090 0.000 2.520 432 M HA 0.747 5.227 4.480 -0.000 0.000 0.280 432 M C -2.116 174.227 176.300 0.072 0.000 1.232 432 M CA -0.413 54.932 55.300 0.076 0.000 0.892 432 M CB 1.847 34.477 32.600 0.051 0.000 1.728 432 M HN 0.792 nan 8.290 nan 0.000 0.475 433 A N 1.766 124.624 122.820 0.064 0.000 2.572 433 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 433 A C -0.767 176.840 177.584 0.040 0.000 1.072 433 A CA -0.691 51.384 52.037 0.064 0.000 0.691 433 A CB 0.648 19.708 19.000 0.099 0.000 1.291 433 A HN 1.269 nan 8.150 nan 0.000 0.404 434 C N 0.112 119.427 119.300 0.026 0.000 2.396 434 C HA 0.647 5.107 4.460 -0.000 0.000 0.359 434 C C 1.739 176.729 174.990 -0.000 0.000 1.307 434 C CA -0.007 59.014 59.018 0.004 0.000 2.392 434 C CB -0.159 27.571 27.740 -0.017 0.000 2.245 434 C HN 0.777 nan 8.230 nan 0.000 0.615 435 V N 1.425 121.329 119.914 -0.016 0.000 2.233 435 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 435 V C 1.974 178.023 176.094 -0.076 0.000 1.050 435 V CA 2.682 64.955 62.300 -0.045 0.000 1.010 435 V CB -1.391 30.403 31.823 -0.048 0.000 0.637 435 V HN 1.413 nan 8.190 nan 0.000 0.444 436 S N -1.645 113.982 115.700 -0.121 0.000 3.525 436 S HA -0.254 4.216 4.470 -0.000 0.000 0.629 436 S C -0.206 174.254 174.600 -0.233 0.000 2.621 436 S CA 0.805 58.863 58.200 -0.238 0.000 3.752 436 S CB -1.408 61.684 63.200 -0.180 0.000 0.260 436 S HN 0.301 nan 8.310 nan 0.000 1.214 437 F N 3.536 123.473 119.950 -0.021 0.000 2.490 437 F HA 0.310 4.837 4.527 0.000 0.000 0.336 437 F C -0.321 175.445 175.800 -0.058 0.000 1.178 437 F CA -0.682 57.303 58.000 -0.026 0.000 1.301 437 F CB -0.064 38.936 39.000 0.001 0.000 1.175 437 F HN 0.375 nan 8.300 nan 0.000 0.593 438 P HA -0.023 nan 4.420 nan 0.000 0.240 438 P C 0.930 178.316 177.300 0.143 0.000 1.190 438 P CA 1.047 64.273 63.100 0.209 0.000 0.781 438 P CB -0.068 31.738 31.700 0.175 0.000 0.931 439 T N -3.576 110.959 114.554 -0.033 0.000 3.035 439 T HA 0.027 4.377 4.350 -0.000 0.000 0.259 439 T C 1.088 175.791 174.700 0.004 0.000 1.078 439 T CA -0.062 62.019 62.100 -0.033 0.000 1.132 439 T CB -1.248 67.498 68.868 -0.205 0.000 0.900 439 T HN 0.042 nan 8.240 nan 0.000 0.480 440 C N 5.271 124.536 119.300 -0.057 0.000 2.566 440 C HA 0.385 4.845 4.460 -0.000 0.000 0.393 440 C C -0.463 174.490 174.990 -0.061 0.000 1.309 440 C CA -1.878 57.095 59.018 -0.076 0.000 1.801 440 C CB 0.661 28.310 27.740 -0.153 0.000 2.493 440 C HN 0.402 nan 8.230 nan 0.000 0.575 441 P HA -0.044 nan 4.420 nan 0.000 0.233 441 P C 0.771 178.066 177.300 -0.009 0.000 1.167 441 P CA 1.278 64.390 63.100 0.020 0.000 0.770 441 P CB 0.099 31.820 31.700 0.034 0.000 0.837 442 L N -1.421 119.766 121.223 -0.061 0.000 2.640 442 L HA 0.327 4.667 4.340 -0.000 0.000 0.230 442 L C 1.185 177.970 176.870 -0.141 0.000 1.123 442 L CA -0.483 54.316 54.840 -0.069 0.000 0.900 442 L CB -0.395 41.631 42.059 -0.055 0.000 1.146 442 L HN -0.182 nan 8.230 nan 0.000 0.484 443 A N 0.403 123.043 122.820 -0.300 0.000 2.511 443 A HA 0.236 4.556 4.320 -0.000 0.000 0.242 443 A C 1.000 178.352 177.584 -0.387 0.000 1.069 443 A CA 0.358 52.043 52.037 -0.588 0.000 0.763 443 A CB 0.422 18.579 19.000 -1.404 0.000 1.001 443 A HN 0.348 nan 8.150 nan 0.000 0.498 444 M N 1.280 120.745 119.600 -0.224 0.000 2.740 444 M HA 0.287 4.767 4.480 -0.000 0.000 0.253 444 M C 0.728 177.070 176.300 0.071 0.000 1.341 444 M CA 1.085 56.383 55.300 -0.003 0.000 1.176 444 M CB 0.390 32.990 32.600 -0.000 0.000 1.310 444 M HN 0.787 nan 8.290 nan 0.000 0.531 445 A N 0.186 122.982 122.820 -0.039 0.000 2.556 445 A HA 0.572 4.892 4.320 -0.000 0.000 0.294 445 A C -0.866 176.766 177.584 0.080 0.000 1.091 445 A CA -0.817 51.196 52.037 -0.040 0.000 0.704 445 A CB 1.241 19.893 19.000 -0.580 0.000 1.300 445 A HN 0.115 nan 8.150 nan 0.000 0.406 446 E N -0.042 120.284 120.200 0.209 0.000 2.415 446 E HA 0.375 4.725 4.350 -0.000 0.000 0.262 446 E C 0.726 177.442 176.600 0.194 0.000 1.038 446 E CA 0.768 57.331 56.400 0.273 0.000 0.921 446 E CB 1.494 31.368 29.700 0.290 0.000 0.950 446 E HN 0.751 nan 8.360 nan 0.000 0.438 447 A N 2.659 125.592 122.820 0.188 0.000 1.807 447 A HA -0.009 4.311 4.320 -0.000 0.000 0.178 447 A C 1.803 179.512 177.584 0.207 0.000 2.008 447 A CA 0.558 52.705 52.037 0.184 0.000 1.178 447 A CB -0.392 18.659 19.000 0.086 0.000 0.966 447 A HN 0.629 nan 8.150 nan 0.000 0.653 448 E N 0.515 120.791 120.200 0.126 0.000 2.049 448 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 448 E C 1.881 178.561 176.600 0.133 0.000 1.007 448 E CA 1.694 58.157 56.400 0.105 0.000 0.809 448 E CB -0.182 29.549 29.700 0.053 0.000 0.749 448 E HN 0.489 nan 8.360 nan 0.000 0.450 449 R N -0.846 119.749 120.500 0.159 0.000 2.280 449 R HA -0.061 4.279 4.340 -0.000 0.000 0.207 449 R C 1.998 178.431 176.300 0.222 0.000 1.043 449 R CA 0.879 57.078 56.100 0.164 0.000 1.006 449 R CB -0.173 30.223 30.300 0.160 0.000 0.885 449 R HN 0.319 nan 8.270 nan 0.000 0.467 450 F N 0.434 120.439 119.950 0.091 0.000 2.446 450 F HA 0.048 4.575 4.527 0.000 0.000 0.292 450 F C 1.794 177.656 175.800 0.102 0.000 1.096 450 F CA 0.149 58.204 58.000 0.092 0.000 1.438 450 F CB -0.038 39.015 39.000 0.088 0.000 1.107 450 F HN -0.160 nan 8.300 nan 0.000 0.546 451 L N 1.780 123.054 121.223 0.085 0.000 2.013 451 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 451 L C -0.869 175.989 176.870 -0.020 0.000 1.073 451 L CA 2.311 57.163 54.840 0.020 0.000 0.753 451 L CB -1.707 40.423 42.059 0.118 0.000 0.890 451 L HN 0.005 nan 8.230 nan 0.000 0.432 452 P HA -0.169 nan 4.420 nan 0.000 0.214 452 P C 1.885 179.148 177.300 -0.063 0.000 1.163 452 P CA 2.269 65.359 63.100 -0.018 0.000 0.889 452 P CB -0.206 31.488 31.700 -0.011 0.000 0.790 453 S N -1.803 113.847 115.700 -0.084 0.000 2.428 453 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 453 S C 1.885 176.401 174.600 -0.140 0.000 1.014 453 S CA 0.566 58.711 58.200 -0.092 0.000 0.957 453 S CB -1.652 61.516 63.200 -0.054 0.000 0.784 453 S HN 0.019 nan 8.310 nan 0.000 0.499 454 F N 2.950 122.627 119.950 -0.453 0.000 2.113 454 F HA 0.075 4.602 4.527 0.000 0.000 0.297 454 F C 1.875 177.513 175.800 -0.270 0.000 1.103 454 F CA 0.827 58.513 58.000 -0.522 0.000 1.248 454 F CB -0.351 38.047 39.000 -1.004 0.000 0.999 454 F HN 0.086 nan 8.300 nan 0.000 0.475 455 I N 0.496 120.896 120.570 -0.284 0.000 2.493 455 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 455 I C 1.889 177.858 176.117 -0.246 0.000 1.160 455 I CA 1.084 62.205 61.300 -0.299 0.000 1.445 455 I CB -1.501 36.424 38.000 -0.125 0.000 1.086 455 I HN 0.140 nan 8.210 nan 0.000 0.433 456 D N 1.135 121.426 120.400 -0.182 0.000 2.123 456 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 456 D C 1.892 178.097 176.300 -0.159 0.000 0.992 456 D CA 1.049 54.968 54.000 -0.135 0.000 0.833 456 D CB -0.217 40.527 40.800 -0.094 0.000 0.954 456 D HN 0.319 nan 8.370 nan 0.000 0.455 457 N N 0.509 119.084 118.700 -0.208 0.000 2.142 457 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 457 N C 1.893 177.257 175.510 -0.244 0.000 1.023 457 N CA 0.406 53.337 53.050 -0.198 0.000 0.852 457 N CB -0.050 38.332 38.487 -0.176 0.000 0.998 457 N HN 0.196 nan 8.380 nan 0.000 0.424 458 I N 1.814 122.150 120.570 -0.391 0.000 2.286 458 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 458 I C 1.518 177.517 176.117 -0.196 0.000 1.115 458 I CA 1.188 62.280 61.300 -0.347 0.000 1.392 458 I CB -1.015 36.694 38.000 -0.484 0.000 1.065 458 I HN 0.021 nan 8.210 nan 0.000 0.418 459 D N 1.137 121.430 120.400 -0.177 0.000 2.123 459 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 459 D C 1.885 178.133 176.300 -0.088 0.000 0.992 459 D CA 1.067 54.998 54.000 -0.114 0.000 0.833 459 D CB -0.264 40.472 40.800 -0.107 0.000 0.954 459 D HN 0.297 nan 8.370 nan 0.000 0.455 460 N N 0.351 118.995 118.700 -0.094 0.000 2.120 460 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 460 N C 2.109 177.577 175.510 -0.070 0.000 1.024 460 N CA 0.393 53.397 53.050 -0.077 0.000 0.852 460 N CB -0.437 38.006 38.487 -0.073 0.000 1.003 460 N HN 0.261 nan 8.380 nan 0.000 0.424 461 L N 0.306 121.494 121.223 -0.059 0.000 2.046 461 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 461 L C 2.241 179.150 176.870 0.064 0.000 1.077 461 L CA 0.862 55.705 54.840 0.004 0.000 0.747 461 L CB -0.353 41.719 42.059 0.023 0.000 0.896 461 L HN 0.153 nan 8.230 nan 0.000 0.432 462 M N -0.465 119.148 119.600 0.021 0.000 2.117 462 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 462 M C 2.581 178.894 176.300 0.021 0.000 1.065 462 M CA 1.888 57.220 55.300 0.052 0.000 1.114 462 M CB -1.257 31.353 32.600 0.017 0.000 1.361 462 M HN 0.284 nan 8.290 nan 0.000 0.408 463 A N 0.450 123.254 122.820 -0.027 0.000 1.873 463 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 463 A C 2.304 179.839 177.584 -0.082 0.000 1.186 463 A CA 2.014 54.022 52.037 -0.049 0.000 0.616 463 A CB -0.723 18.243 19.000 -0.056 0.000 0.823 463 A HN 0.521 nan 8.150 nan 0.000 0.442 464 K N -1.097 119.219 120.400 -0.139 0.000 2.113 464 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 464 K C 1.163 177.547 176.600 -0.361 0.000 1.047 464 K CA 1.699 57.824 56.287 -0.270 0.000 0.928 464 K CB -0.260 32.013 32.500 -0.378 0.000 0.716 464 K HN 0.652 nan 8.250 nan 0.000 0.446 465 H N -1.164 117.892 119.070 -0.022 0.000 2.529 465 H HA 0.146 4.702 4.556 -0.000 0.000 0.277 465 H C 0.795 176.087 175.328 -0.059 0.000 1.004 465 H CA 0.697 56.728 56.048 -0.029 0.000 1.167 465 H CB 0.834 30.593 29.762 -0.005 0.000 1.445 465 H HN 0.534 nan 8.280 nan 0.000 0.554 466 G N 1.474 110.275 108.800 0.003 0.000 2.176 466 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 466 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 466 G C 0.761 175.633 174.900 -0.047 0.000 1.024 466 G CA 0.637 45.719 45.100 -0.030 0.000 0.755 466 G HN 0.441 nan 8.290 nan 0.000 0.507 467 V N -3.280 116.622 119.914 -0.021 0.000 2.988 467 V HA 0.510 4.630 4.120 -0.000 0.000 0.356 467 V C 1.679 177.775 176.094 0.004 0.000 1.380 467 V CA 0.959 63.234 62.300 -0.042 0.000 1.184 467 V CB 0.248 32.029 31.823 -0.071 0.000 1.204 467 V HN 0.190 nan 8.190 nan 0.000 0.530 468 S N 1.314 117.010 115.700 -0.008 0.000 2.440 468 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 468 S C 1.362 175.963 174.600 0.002 0.000 1.010 468 S CA 1.932 60.127 58.200 -0.007 0.000 0.972 468 S CB -0.220 62.967 63.200 -0.023 0.000 0.774 468 S HN 0.748 nan 8.310 nan 0.000 0.501 469 D N 0.500 120.902 120.400 0.003 0.000 2.350 469 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 469 D C 0.810 177.147 176.300 0.062 0.000 1.031 469 D CA 0.361 54.372 54.000 0.019 0.000 0.861 469 D CB 0.204 41.006 40.800 0.004 0.000 0.926 469 D HN 0.348 nan 8.370 nan 0.000 0.520 470 E N 0.823 121.067 120.200 0.073 0.000 2.330 470 E HA 0.212 4.562 4.350 -0.000 0.000 0.256 470 E C 0.475 177.193 176.600 0.198 0.000 1.146 470 E CA -0.263 56.219 56.400 0.137 0.000 0.945 470 E CB 1.200 30.992 29.700 0.153 0.000 1.182 470 E HN 0.328 nan 8.360 nan 0.000 0.480 471 H N -1.781 117.384 119.070 0.158 0.000 3.016 471 H HA 0.553 5.109 4.556 -0.000 0.000 0.362 471 H C -1.101 174.250 175.328 0.039 0.000 1.233 471 H CA -0.797 55.290 56.048 0.066 0.000 1.124 471 H CB 0.699 30.478 29.762 0.027 0.000 1.850 471 H HN 0.286 nan 8.280 nan 0.000 0.549 472 I N 2.142 122.701 120.570 -0.018 0.000 2.499 472 I HA 0.138 4.308 4.170 -0.000 0.000 0.288 472 I C -0.103 176.030 176.117 0.025 0.000 1.048 472 I CA -1.223 59.991 61.300 -0.144 0.000 1.062 472 I CB 2.487 40.262 38.000 -0.374 0.000 1.238 472 I HN 0.301 nan 8.210 nan 0.000 0.426 473 V N 7.024 126.987 119.914 0.082 0.000 2.400 473 V HA 0.094 4.214 4.120 -0.000 0.000 0.263 473 V C 0.217 176.336 176.094 0.042 0.000 1.026 473 V CA 0.480 62.837 62.300 0.094 0.000 1.077 473 V CB 0.212 32.093 31.823 0.096 0.000 1.054 473 V HN 0.651 nan 8.190 nan 0.000 0.477 474 M N 6.776 126.402 119.600 0.044 0.000 2.243 474 M HA 0.606 5.086 4.480 -0.000 0.000 0.324 474 M C -0.560 175.789 176.300 0.082 0.000 1.031 474 M CA -0.381 54.953 55.300 0.057 0.000 0.949 474 M CB 1.412 34.046 32.600 0.057 0.000 1.615 474 M HN 0.558 nan 8.290 nan 0.000 0.430 475 R N 2.737 123.280 120.500 0.073 0.000 2.725 475 R HA 0.790 5.130 4.340 -0.000 0.000 0.277 475 R C -1.675 174.649 176.300 0.041 0.000 0.987 475 R CA -0.986 55.150 56.100 0.060 0.000 0.901 475 R CB 2.659 32.978 30.300 0.032 0.000 1.207 475 R HN 0.467 nan 8.270 nan 0.000 0.463 476 V N 1.062 120.999 119.914 0.039 0.000 2.487 476 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 476 V C -0.369 175.744 176.094 0.031 0.000 1.028 476 V CA -0.614 61.689 62.300 0.005 0.000 0.860 476 V CB 1.914 33.744 31.823 0.012 0.000 0.991 476 V HN 0.761 nan 8.190 nan 0.000 0.427 477 T N 2.963 117.538 114.554 0.036 0.000 2.829 477 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 477 T C 1.187 175.918 174.700 0.052 0.000 0.999 477 T CA 0.375 62.490 62.100 0.025 0.000 0.983 477 T CB 1.600 70.462 68.868 -0.009 0.000 0.968 477 T HN 0.870 nan 8.240 nan 0.000 0.446 478 G N 2.161 110.963 108.800 0.004 0.000 2.471 478 G HA2 0.102 4.062 3.960 -0.000 0.000 0.219 478 G HA3 0.102 4.062 3.960 -0.000 0.000 0.219 478 G C 0.784 175.645 174.900 -0.064 0.000 1.125 478 G CA 0.895 45.969 45.100 -0.043 0.000 0.775 478 G HN 1.110 nan 8.290 nan 0.000 0.548 479 C N -3.949 115.324 119.300 -0.045 0.000 3.321 479 C HA 0.642 5.102 4.460 -0.000 0.000 0.329 479 C C -1.897 173.050 174.990 -0.072 0.000 1.394 479 C CA -1.035 57.959 59.018 -0.039 0.000 1.291 479 C CB 1.622 29.318 27.740 -0.073 0.000 1.606 479 C HN 0.013 nan 8.230 nan 0.000 0.463 480 P HA -0.078 nan 4.420 nan 0.000 0.228 480 P C 0.924 178.149 177.300 -0.125 0.000 1.151 480 P CA 1.349 64.312 63.100 -0.228 0.000 0.770 480 P CB -0.093 31.303 31.700 -0.507 0.000 0.786 481 N N 0.685 119.329 118.700 -0.094 0.000 2.258 481 N HA -0.121 4.619 4.740 -0.000 0.000 0.187 481 N C 1.636 177.109 175.510 -0.062 0.000 1.012 481 N CA 1.852 54.864 53.050 -0.064 0.000 0.870 481 N CB -0.966 37.489 38.487 -0.054 0.000 0.977 481 N HN 0.279 nan 8.380 nan 0.000 0.434 482 G N -0.603 108.157 108.800 -0.067 0.000 2.160 482 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 482 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 482 G C 1.125 175.993 174.900 -0.053 0.000 1.022 482 G CA 0.411 45.472 45.100 -0.064 0.000 0.741 482 G HN 0.423 nan 8.290 nan 0.000 0.508 483 C N -0.230 119.042 119.300 -0.047 0.000 2.410 483 C HA 0.174 4.634 4.460 -0.000 0.000 0.281 483 C C 2.973 177.945 174.990 -0.030 0.000 1.318 483 C CA 1.428 60.422 59.018 -0.039 0.000 1.776 483 C CB -1.060 26.658 27.740 -0.036 0.000 1.942 483 C HN 0.920 nan 8.230 nan 0.000 0.508 484 G N -0.514 108.271 108.800 -0.024 0.000 2.848 484 G HA2 0.015 3.975 3.960 -0.000 0.000 0.208 484 G HA3 0.015 3.975 3.960 -0.000 0.000 0.208 484 G C 0.848 175.739 174.900 -0.015 0.000 1.152 484 G CA -0.139 44.955 45.100 -0.010 0.000 0.789 484 G HN 0.690 nan 8.290 nan 0.000 0.531 485 R N -1.430 119.051 120.500 -0.032 0.000 3.531 485 R HA -0.238 4.102 4.340 -0.000 0.000 0.280 485 R C 1.662 177.938 176.300 -0.039 0.000 1.130 485 R CA 0.351 56.428 56.100 -0.039 0.000 0.757 485 R CB -2.076 28.205 30.300 -0.032 0.000 1.218 485 R HN 0.434 nan 8.270 nan 0.000 0.454 486 A N 0.329 123.120 122.820 -0.049 0.000 2.015 486 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 486 A C 1.838 179.362 177.584 -0.100 0.000 1.163 486 A CA 0.895 52.898 52.037 -0.056 0.000 0.646 486 A CB -0.057 18.909 19.000 -0.057 0.000 0.806 486 A HN 0.226 nan 8.150 nan 0.000 0.448 487 M N -0.623 118.899 119.600 -0.129 0.000 2.691 487 M HA 0.236 4.716 4.480 -0.000 0.000 0.227 487 M C 0.674 176.920 176.300 -0.090 0.000 1.120 487 M CA 0.791 55.997 55.300 -0.156 0.000 1.034 487 M CB -0.731 31.766 32.600 -0.171 0.000 1.675 487 M HN 0.365 nan 8.290 nan 0.000 0.514 488 L N -1.179 120.009 121.223 -0.058 0.000 3.135 488 L HA 0.371 4.711 4.340 -0.000 0.000 0.279 488 L C 0.749 177.610 176.870 -0.016 0.000 1.200 488 L CA -0.349 54.471 54.840 -0.034 0.000 1.016 488 L CB 0.401 42.449 42.059 -0.020 0.000 1.391 488 L HN 0.072 nan 8.230 nan 0.000 0.588 489 A N -0.097 122.716 122.820 -0.012 0.000 2.257 489 A HA 0.310 4.630 4.320 -0.000 0.000 0.289 489 A C 0.971 178.569 177.584 0.022 0.000 1.095 489 A CA -0.232 51.812 52.037 0.012 0.000 0.836 489 A CB 0.678 19.689 19.000 0.020 0.000 1.111 489 A HN 0.284 nan 8.150 nan 0.000 0.497 490 E N -0.771 119.452 120.200 0.037 0.000 2.107 490 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 490 E C -0.513 176.146 176.600 0.099 0.000 0.982 490 E CA 0.963 57.397 56.400 0.058 0.000 0.809 490 E CB 0.128 29.871 29.700 0.071 0.000 0.756 490 E HN 0.326 nan 8.360 nan 0.000 0.459 491 V N 0.801 120.762 119.914 0.078 0.000 2.447 491 V HA 0.479 4.599 4.120 -0.000 0.000 0.292 491 V C -0.098 176.047 176.094 0.084 0.000 1.021 491 V CA -0.778 61.579 62.300 0.094 0.000 0.850 491 V CB 1.583 33.427 31.823 0.036 0.000 1.005 491 V HN 0.145 nan 8.190 nan 0.000 0.426 492 G N 4.384 113.248 108.800 0.106 0.000 2.461 492 G HA2 0.716 4.676 3.960 -0.000 0.000 0.323 492 G HA3 0.716 4.676 3.960 -0.000 0.000 0.323 492 G C -1.568 173.399 174.900 0.111 0.000 1.229 492 G CA -0.561 44.581 45.100 0.070 0.000 0.941 492 G HN 0.444 nan 8.290 nan 0.000 0.477 493 L N 1.840 123.091 121.223 0.048 0.000 2.313 493 L HA 0.511 4.851 4.340 -0.000 0.000 0.283 493 L C -0.180 176.758 176.870 0.114 0.000 1.013 493 L CA -0.715 54.148 54.840 0.039 0.000 0.816 493 L CB 2.131 44.033 42.059 -0.261 0.000 1.236 493 L HN 0.266 nan 8.230 nan 0.000 0.419 494 V N 2.583 122.643 119.914 0.243 0.000 2.378 494 V HA 0.555 4.675 4.120 -0.000 0.000 0.288 494 V C 0.767 177.045 176.094 0.307 0.000 1.016 494 V CA -0.964 61.477 62.300 0.235 0.000 0.840 494 V CB 1.376 33.321 31.823 0.203 0.000 0.994 494 V HN 0.850 nan 8.190 nan 0.000 0.431 495 G N 2.985 111.926 108.800 0.236 0.000 2.265 495 G HA2 0.181 4.141 3.960 -0.000 0.000 0.240 495 G HA3 0.181 4.141 3.960 -0.000 0.000 0.240 495 G C 0.424 175.369 174.900 0.076 0.000 1.270 495 G CA 0.143 45.236 45.100 -0.013 0.000 0.901 495 G HN 0.845 nan 8.290 nan 0.000 0.507 496 K N 0.788 121.113 120.400 -0.125 0.000 2.474 496 K HA 0.568 4.888 4.320 -0.000 0.000 0.202 496 K C 0.660 177.185 176.600 -0.124 0.000 1.248 496 K CA 0.743 56.950 56.287 -0.135 0.000 0.946 496 K CB 0.579 32.905 32.500 -0.291 0.000 1.102 496 K HN 0.824 nan 8.250 nan 0.000 0.541 497 A N 0.429 123.140 122.820 -0.183 0.000 2.544 497 A HA 0.427 4.747 4.320 -0.000 0.000 0.291 497 A C -2.917 174.563 177.584 -0.174 0.000 1.055 497 A CA -1.121 50.843 52.037 -0.122 0.000 0.651 497 A CB 0.429 19.369 19.000 -0.101 0.000 1.296 497 A HN -0.094 nan 8.150 nan 0.000 0.431 498 P HA 0.273 nan 4.420 nan 0.000 0.256 498 P C 1.041 178.248 177.300 -0.155 0.000 1.173 498 P CA 2.585 65.625 63.100 -0.099 0.000 0.768 498 P CB 0.258 31.914 31.700 -0.073 0.000 0.758 499 G N 2.882 111.551 108.800 -0.219 0.000 2.168 499 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 499 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 499 G C 0.075 174.825 174.900 -0.252 0.000 0.977 499 G CA -0.236 44.758 45.100 -0.177 0.000 0.659 499 G HN 0.572 nan 8.290 nan 0.000 0.533 500 R N -0.910 119.302 120.500 -0.480 0.000 2.599 500 R HA 0.701 5.041 4.340 -0.000 0.000 0.295 500 R C -1.169 174.757 176.300 -0.623 0.000 0.963 500 R CA -0.708 55.177 56.100 -0.358 0.000 0.883 500 R CB 1.502 31.688 30.300 -0.189 0.000 1.171 500 R HN 0.223 nan 8.270 nan 0.000 0.450 501 Y N -0.038 120.210 120.300 -0.086 0.000 2.588 501 Y HA 0.328 4.878 4.550 0.001 0.000 0.343 501 Y C -0.127 175.769 175.900 -0.008 0.000 1.065 501 Y CA -1.284 56.781 58.100 -0.058 0.000 1.038 501 Y CB 1.746 40.146 38.460 -0.101 0.000 1.297 501 Y HN 0.407 nan 8.280 nan 0.000 0.467 502 N N 1.458 120.292 118.700 0.224 0.000 2.479 502 N HA 0.380 5.120 4.740 -0.000 0.000 0.285 502 N C -1.548 174.109 175.510 0.245 0.000 1.075 502 N CA -0.534 52.621 53.050 0.175 0.000 0.967 502 N CB 1.610 40.235 38.487 0.231 0.000 1.137 502 N HN 0.533 nan 8.380 nan 0.000 0.472 503 L N 3.542 124.853 121.223 0.147 0.000 2.287 503 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 503 L C -0.615 176.333 176.870 0.131 0.000 1.022 503 L CA -0.326 54.630 54.840 0.193 0.000 0.814 503 L CB 0.253 42.440 42.059 0.214 0.000 1.217 503 L HN 0.507 nan 8.230 nan 0.000 0.420 504 H N 6.099 125.235 119.070 0.110 0.000 2.492 504 H HA 0.581 5.137 4.556 -0.000 0.000 0.345 504 H C -0.963 174.398 175.328 0.055 0.000 1.136 504 H CA -0.735 55.358 56.048 0.074 0.000 1.202 504 H CB 2.080 31.854 29.762 0.021 0.000 1.524 504 H HN 0.518 nan 8.280 nan 0.000 0.506 505 L N 0.009 121.294 121.223 0.103 0.000 2.350 505 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 505 L C 0.793 177.641 176.870 -0.037 0.000 1.015 505 L CA -0.499 54.346 54.840 0.009 0.000 0.821 505 L CB 2.340 44.298 42.059 -0.169 0.000 1.370 505 L HN 0.989 nan 8.230 nan 0.000 0.416 506 G N 0.729 109.487 108.800 -0.070 0.000 2.184 506 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.206 506 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.206 506 G C 0.338 175.198 174.900 -0.066 0.000 0.995 506 G CA -0.235 44.804 45.100 -0.102 0.000 0.651 506 G HN 1.006 nan 8.290 nan 0.000 0.511 507 G N 0.156 108.938 108.800 -0.031 0.000 2.553 507 G HA2 0.582 4.542 3.960 -0.000 0.000 0.278 507 G HA3 0.582 4.542 3.960 -0.000 0.000 0.278 507 G C 0.122 175.007 174.900 -0.025 0.000 1.349 507 G CA 0.377 45.461 45.100 -0.027 0.000 1.037 507 G HN 1.170 nan 8.290 nan 0.000 0.508 508 N N -2.781 115.913 118.700 -0.010 0.000 2.629 508 N HA 0.302 5.042 4.740 -0.000 0.000 0.279 508 N C 0.731 176.261 175.510 0.033 0.000 1.344 508 N CA -1.054 51.999 53.050 0.005 0.000 0.789 508 N CB 1.390 39.881 38.487 0.006 0.000 1.508 508 N HN 0.370 nan 8.380 nan 0.000 0.516 509 R N -0.464 120.070 120.500 0.056 0.000 2.096 509 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 509 R C 1.479 177.838 176.300 0.098 0.000 1.127 509 R CA 1.880 58.038 56.100 0.097 0.000 0.968 509 R CB -0.756 29.622 30.300 0.130 0.000 0.861 509 R HN 0.767 nan 8.270 nan 0.000 0.440 510 I N -3.168 117.458 120.570 0.093 0.000 3.251 510 I HA 0.275 4.445 4.170 -0.000 0.000 0.277 510 I C 0.787 176.932 176.117 0.048 0.000 1.268 510 I CA 0.601 61.958 61.300 0.096 0.000 1.449 510 I CB 0.079 38.181 38.000 0.170 0.000 1.083 510 I HN 0.164 nan 8.210 nan 0.000 0.464 511 G N 2.588 111.412 108.800 0.040 0.000 2.291 511 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.271 511 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.271 511 G C 0.450 175.373 174.900 0.038 0.000 1.099 511 G CA 0.451 45.567 45.100 0.028 0.000 0.919 511 G HN 0.658 nan 8.290 nan 0.000 0.496 512 T N -3.426 111.109 114.554 -0.032 0.000 3.132 512 T HA 0.539 4.889 4.350 -0.000 0.000 0.274 512 T C 0.550 175.113 174.700 -0.227 0.000 1.011 512 T CA 0.306 62.279 62.100 -0.212 0.000 0.899 512 T CB 0.715 69.531 68.868 -0.086 0.000 1.089 512 T HN 0.654 nan 8.240 nan 0.000 0.543 513 R N 0.837 121.258 120.500 -0.131 0.000 2.604 513 R HA 0.559 4.899 4.340 -0.000 0.000 0.281 513 R C -1.298 174.951 176.300 -0.085 0.000 1.020 513 R CA -0.907 55.127 56.100 -0.110 0.000 0.899 513 R CB 1.173 31.425 30.300 -0.080 0.000 1.205 513 R HN 0.127 nan 8.270 nan 0.000 0.450 514 I N 5.435 125.953 120.570 -0.086 0.000 2.395 514 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 514 I C -1.950 174.137 176.117 -0.050 0.000 1.023 514 I CA -2.553 58.704 61.300 -0.072 0.000 1.350 514 I CB 0.994 38.946 38.000 -0.080 0.000 1.409 514 I HN 0.475 nan 8.210 nan 0.000 0.507 515 P HA 0.255 nan 4.420 nan 0.000 0.286 515 P C -0.396 176.969 177.300 0.109 0.000 1.269 515 P CA -0.613 62.505 63.100 0.029 0.000 0.787 515 P CB 1.193 32.929 31.700 0.060 0.000 0.920 516 R N 3.595 124.123 120.500 0.048 0.000 2.539 516 R HA 0.312 4.652 4.340 -0.000 0.000 0.275 516 R C 0.490 176.763 176.300 -0.045 0.000 1.077 516 R CA -0.620 55.488 56.100 0.014 0.000 1.097 516 R CB 0.354 30.638 30.300 -0.027 0.000 1.018 516 R HN 0.495 nan 8.270 nan 0.000 0.483 517 M N 4.321 123.770 119.600 -0.253 0.000 2.246 517 M HA -0.041 4.439 4.480 -0.000 0.000 0.350 517 M C -0.418 175.797 176.300 -0.142 0.000 1.406 517 M CA 0.303 55.267 55.300 -0.561 0.000 1.089 517 M CB 0.593 32.880 32.600 -0.522 0.000 1.782 517 M HN 0.808 nan 8.290 nan 0.000 0.457 518 Y N 5.759 125.925 120.300 -0.224 0.000 2.353 518 Y HA 0.373 4.923 4.550 0.000 0.000 0.294 518 Y C -0.274 175.586 175.900 -0.067 0.000 1.135 518 Y CA 0.934 58.974 58.100 -0.098 0.000 1.176 518 Y CB 0.684 39.117 38.460 -0.045 0.000 1.124 518 Y HN 0.530 nan 8.280 nan 0.000 0.537 519 K N 0.848 121.170 120.400 -0.129 0.000 2.469 519 K HA 0.261 4.581 4.320 -0.000 0.000 0.254 519 K C -1.466 175.089 176.600 -0.076 0.000 0.939 519 K CA -0.822 55.356 56.287 -0.181 0.000 0.812 519 K CB 2.845 35.231 32.500 -0.190 0.000 1.301 519 K HN 0.035 nan 8.250 nan 0.000 0.433 520 E N 1.632 121.793 120.200 -0.065 0.000 2.212 520 E HA 0.151 4.501 4.350 -0.000 0.000 0.268 520 E C -0.697 175.886 176.600 -0.028 0.000 0.902 520 E CA -0.476 55.903 56.400 -0.035 0.000 0.779 520 E CB 0.867 30.549 29.700 -0.030 0.000 1.172 520 E HN 0.563 nan 8.360 nan 0.000 0.409 521 N N 2.465 121.146 118.700 -0.031 0.000 2.705 521 N HA -0.191 4.549 4.740 -0.000 0.000 0.255 521 N C -0.977 174.521 175.510 -0.019 0.000 1.008 521 N CA 1.294 54.315 53.050 -0.049 0.000 0.742 521 N CB -1.373 37.072 38.487 -0.071 0.000 0.906 521 N HN 0.541 nan 8.380 nan 0.000 0.541 522 I N -3.408 117.177 120.570 0.024 0.000 2.863 522 I HA 0.677 4.847 4.170 -0.000 0.000 0.311 522 I C 0.990 177.162 176.117 0.091 0.000 1.026 522 I CA -0.775 60.554 61.300 0.048 0.000 1.077 522 I CB 1.898 39.932 38.000 0.057 0.000 1.262 522 I HN 0.134 nan 8.210 nan 0.000 0.461 523 T N -1.328 113.282 114.554 0.093 0.000 2.862 523 T HA 0.243 4.593 4.350 -0.000 0.000 0.276 523 T C 0.836 175.646 174.700 0.183 0.000 0.974 523 T CA -0.257 61.919 62.100 0.127 0.000 0.966 523 T CB 1.812 70.735 68.868 0.091 0.000 1.072 523 T HN 0.892 nan 8.240 nan 0.000 0.538 524 E N 0.696 121.035 120.200 0.231 0.000 2.049 524 E HA -0.131 4.218 4.350 -0.000 0.000 0.198 524 E C -0.797 175.948 176.600 0.241 0.000 1.007 524 E CA 1.405 57.982 56.400 0.296 0.000 0.809 524 E CB -1.219 28.729 29.700 0.413 0.000 0.749 524 E HN 0.513 nan 8.360 nan 0.000 0.450 525 P HA -0.168 nan 4.420 nan 0.000 0.216 525 P C 0.572 177.951 177.300 0.132 0.000 1.153 525 P CA 1.688 64.873 63.100 0.141 0.000 0.858 525 P CB -0.039 31.725 31.700 0.108 0.000 0.789 526 E N -0.935 119.340 120.200 0.125 0.000 2.106 526 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 526 E C 2.008 178.691 176.600 0.139 0.000 0.984 526 E CA 0.790 57.256 56.400 0.110 0.000 0.806 526 E CB -0.519 29.233 29.700 0.087 0.000 0.750 526 E HN 0.260 nan 8.360 nan 0.000 0.458 527 I N 0.750 121.425 120.570 0.174 0.000 2.142 527 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 527 I C 2.117 178.366 176.117 0.220 0.000 1.078 527 I CA 0.666 62.091 61.300 0.210 0.000 1.343 527 I CB -0.161 37.979 38.000 0.234 0.000 1.046 527 I HN 0.122 nan 8.210 nan 0.000 0.405 528 L N 0.804 122.161 121.223 0.224 0.000 2.042 528 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 528 L C 2.736 179.683 176.870 0.129 0.000 1.076 528 L CA 2.219 57.157 54.840 0.163 0.000 0.749 528 L CB -1.664 40.477 42.059 0.138 0.000 0.893 528 L HN 0.252 nan 8.230 nan 0.000 0.432 529 A N -1.542 121.354 122.820 0.127 0.000 1.933 529 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 529 A C 2.518 180.182 177.584 0.132 0.000 1.175 529 A CA 2.035 54.141 52.037 0.115 0.000 0.628 529 A CB -0.643 18.416 19.000 0.099 0.000 0.814 529 A HN 0.463 nan 8.150 nan 0.000 0.444 530 S N -0.156 115.638 115.700 0.157 0.000 2.368 530 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 530 S C 1.816 176.531 174.600 0.191 0.000 1.029 530 S CA 1.355 59.677 58.200 0.203 0.000 0.988 530 S CB -0.428 62.938 63.200 0.277 0.000 0.838 530 S HN 0.508 nan 8.310 nan 0.000 0.462 531 L N 1.462 122.781 121.223 0.159 0.000 2.093 531 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 531 L C 2.465 179.386 176.870 0.085 0.000 1.085 531 L CA 1.181 56.080 54.840 0.099 0.000 0.755 531 L CB -0.616 41.464 42.059 0.034 0.000 0.904 531 L HN 0.253 nan 8.230 nan 0.000 0.435 532 D N 0.434 120.900 120.400 0.111 0.000 2.116 532 D HA -0.280 4.360 4.640 -0.000 0.000 0.193 532 D C 2.041 178.416 176.300 0.125 0.000 0.998 532 D CA 1.619 55.717 54.000 0.162 0.000 0.836 532 D CB 0.092 40.989 40.800 0.163 0.000 0.951 532 D HN 0.345 nan 8.370 nan 0.000 0.449 533 E N -0.379 119.893 120.200 0.121 0.000 2.051 533 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 533 E C 2.524 179.181 176.600 0.095 0.000 0.991 533 E CA 0.744 57.208 56.400 0.105 0.000 0.799 533 E CB -0.120 29.656 29.700 0.127 0.000 0.748 533 E HN 0.336 nan 8.360 nan 0.000 0.449 534 L N 0.506 121.821 121.223 0.154 0.000 2.056 534 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 534 L C 2.621 179.693 176.870 0.336 0.000 1.078 534 L CA 0.753 55.745 54.840 0.254 0.000 0.749 534 L CB -0.340 41.918 42.059 0.332 0.000 0.901 534 L HN 0.194 nan 8.230 nan 0.000 0.433 535 I N 0.136 120.823 120.570 0.195 0.000 2.286 535 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 535 I C 2.615 178.648 176.117 -0.141 0.000 1.115 535 I CA 1.338 62.728 61.300 0.151 0.000 1.392 535 I CB -0.757 37.247 38.000 0.007 0.000 1.065 535 I HN 0.275 nan 8.210 nan 0.000 0.418 536 G N 0.696 109.158 108.800 -0.564 0.000 2.421 536 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 536 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 536 G C 1.818 176.613 174.900 -0.176 0.000 1.171 536 G CA 0.418 45.085 45.100 -0.722 0.000 0.775 536 G HN 0.281 nan 8.290 nan 0.000 0.543 537 R N -1.167 119.326 120.500 -0.012 0.000 2.075 537 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 537 R C 2.278 178.532 176.300 -0.077 0.000 1.126 537 R CA 1.319 57.462 56.100 0.070 0.000 0.963 537 R CB -0.464 29.980 30.300 0.239 0.000 0.858 537 R HN 0.529 nan 8.270 nan 0.000 0.435 538 W N 1.730 122.830 121.300 -0.335 0.000 2.333 538 W HA -0.182 4.478 4.660 0.000 0.000 0.316 538 W C 2.212 178.423 176.519 -0.513 0.000 1.215 538 W CA 1.644 58.498 57.345 -0.817 0.000 1.278 538 W CB -0.618 28.688 29.460 -0.256 0.000 1.154 538 W HN 0.096 nan 8.180 nan 0.000 0.486 539 A N 0.220 122.829 122.820 -0.352 0.000 1.986 539 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 539 A C 1.996 179.367 177.584 -0.356 0.000 1.171 539 A CA 2.321 54.085 52.037 -0.454 0.000 0.640 539 A CB -0.622 18.258 19.000 -0.201 0.000 0.811 539 A HN 0.452 nan 8.150 nan 0.000 0.451 540 K N -1.269 118.980 120.400 -0.252 0.000 2.168 540 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 540 K C 1.582 178.080 176.600 -0.170 0.000 1.049 540 K CA 1.051 57.238 56.287 -0.167 0.000 0.974 540 K CB 0.125 32.579 32.500 -0.077 0.000 0.792 540 K HN 0.559 nan 8.250 nan 0.000 0.463 541 E N 0.909 120.983 120.200 -0.210 0.000 2.472 541 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 541 E C -0.090 176.412 176.600 -0.162 0.000 1.033 541 E CA -0.191 56.144 56.400 -0.108 0.000 0.886 541 E CB 0.331 30.095 29.700 0.108 0.000 0.944 541 E HN 0.210 nan 8.360 nan 0.000 0.492 542 R N 1.664 121.902 120.500 -0.437 0.000 2.643 542 R HA 0.167 4.507 4.340 -0.000 0.000 0.270 542 R C -0.038 176.188 176.300 -0.124 0.000 1.061 542 R CA -0.086 55.828 56.100 -0.310 0.000 1.107 542 R CB 0.750 30.724 30.300 -0.542 0.000 0.999 542 R HN -0.108 nan 8.270 nan 0.000 0.460 543 E N 0.976 121.178 120.200 0.004 0.000 2.622 543 E HA 0.235 4.585 4.350 -0.000 0.000 0.255 543 E C -0.239 176.344 176.600 -0.029 0.000 1.313 543 E CA -0.619 55.782 56.400 0.001 0.000 1.011 543 E CB 0.558 30.285 29.700 0.045 0.000 1.173 543 E HN 0.740 nan 8.360 nan 0.000 0.601 544 A N 0.323 123.131 122.820 -0.020 0.000 2.491 544 A HA 0.379 4.699 4.320 -0.000 0.000 0.261 544 A C 1.019 178.603 177.584 -0.000 0.000 1.101 544 A CA 0.648 52.669 52.037 -0.027 0.000 0.772 544 A CB -0.887 18.101 19.000 -0.020 0.000 1.043 544 A HN 0.753 nan 8.150 nan 0.000 0.501 545 G N 1.638 110.435 108.800 -0.006 0.000 2.168 545 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 545 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 545 G C 0.136 175.087 174.900 0.085 0.000 0.997 545 G CA 0.618 45.739 45.100 0.034 0.000 0.708 545 G HN 1.080 nan 8.290 nan 0.000 0.520 546 E N 0.606 120.872 120.200 0.111 0.000 2.259 546 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 546 E C 1.219 178.057 176.600 0.397 0.000 1.037 546 E CA 0.001 56.525 56.400 0.206 0.000 0.854 546 E CB 0.209 30.039 29.700 0.216 0.000 1.051 546 E HN 0.387 nan 8.360 nan 0.000 0.409 547 G N 3.191 112.159 108.800 0.281 0.000 2.569 547 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.249 547 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.249 547 G C 0.276 175.205 174.900 0.049 0.000 1.216 547 G CA -0.515 44.721 45.100 0.226 0.000 0.845 547 G HN 0.744 nan 8.290 nan 0.000 0.568 548 F N 1.595 121.122 119.950 -0.704 0.000 2.069 548 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 548 F C 2.474 178.021 175.800 -0.421 0.000 1.113 548 F CA 2.600 59.891 58.000 -1.182 0.000 1.214 548 F CB -0.447 37.727 39.000 -1.376 0.000 0.978 548 F HN 0.454 nan 8.300 nan 0.000 0.474 549 G N -0.131 108.533 108.800 -0.227 0.000 2.459 549 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 549 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 549 G C 1.417 176.187 174.900 -0.216 0.000 1.183 549 G CA 1.156 46.134 45.100 -0.203 0.000 0.776 549 G HN 0.352 nan 8.290 nan 0.000 0.552 550 D N -0.131 120.202 120.400 -0.110 0.000 2.149 550 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 550 D C 1.994 178.242 176.300 -0.086 0.000 0.990 550 D CA 0.625 54.584 54.000 -0.067 0.000 0.839 550 D CB -0.346 40.462 40.800 0.013 0.000 0.948 550 D HN 0.288 nan 8.370 nan 0.000 0.460 551 F N 1.897 121.733 119.950 -0.190 0.000 2.102 551 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 551 F C 2.510 178.153 175.800 -0.263 0.000 1.105 551 F CA 2.279 60.184 58.000 -0.158 0.000 1.239 551 F CB -0.855 38.117 39.000 -0.047 0.000 0.991 551 F HN -0.007 nan 8.300 nan 0.000 0.474 552 T N -1.978 112.186 114.554 -0.650 0.000 2.803 552 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 552 T C 2.020 176.428 174.700 -0.488 0.000 1.052 552 T CA 1.632 63.325 62.100 -0.678 0.000 1.136 552 T CB -1.322 67.162 68.868 -0.639 0.000 0.864 552 T HN 0.167 nan 8.240 nan 0.000 0.467 553 V N 1.486 121.185 119.914 -0.359 0.000 2.323 553 V HA -0.024 4.096 4.120 -0.000 0.000 0.244 553 V C 2.984 178.932 176.094 -0.244 0.000 1.041 553 V CA 1.857 64.010 62.300 -0.245 0.000 1.025 553 V CB -0.711 31.012 31.823 -0.166 0.000 0.656 553 V HN 0.471 nan 8.190 nan 0.000 0.451 554 R N 0.653 120.995 120.500 -0.263 0.000 2.073 554 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 554 R C 2.040 178.173 176.300 -0.280 0.000 1.134 554 R CA 1.770 57.742 56.100 -0.213 0.000 0.952 554 R CB -0.454 29.765 30.300 -0.134 0.000 0.850 554 R HN 0.462 nan 8.270 nan 0.000 0.433 555 A N -0.169 122.337 122.820 -0.522 0.000 2.239 555 A HA 0.142 4.462 4.320 -0.000 0.000 0.209 555 A C 1.318 178.715 177.584 -0.310 0.000 1.171 555 A CA 0.875 52.613 52.037 -0.499 0.000 0.768 555 A CB -0.504 17.907 19.000 -0.981 0.000 0.790 555 A HN 0.678 nan 8.150 nan 0.000 0.478 556 G N -0.808 107.835 108.800 -0.261 0.000 2.160 556 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 556 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 556 G C 0.711 175.521 174.900 -0.149 0.000 1.008 556 G CA 0.569 45.569 45.100 -0.166 0.000 0.724 556 G HN 0.508 nan 8.290 nan 0.000 0.514 557 I N -1.163 119.274 120.570 -0.221 0.000 2.500 557 I HA 0.254 4.424 4.170 -0.000 0.000 0.252 557 I C 1.097 177.142 176.117 -0.120 0.000 1.142 557 I CA 0.838 62.035 61.300 -0.173 0.000 1.451 557 I CB 0.105 37.933 38.000 -0.286 0.000 1.093 557 I HN 0.322 nan 8.210 nan 0.000 0.430 558 I N -0.556 119.920 120.570 -0.156 0.000 2.752 558 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 558 I C -0.629 175.434 176.117 -0.091 0.000 1.219 558 I CA -0.586 60.660 61.300 -0.091 0.000 1.030 558 I CB 1.555 39.472 38.000 -0.138 0.000 1.259 558 I HN -0.166 nan 8.210 nan 0.000 0.423 559 R N 6.856 127.325 120.500 -0.051 0.000 2.490 559 R HA 0.453 4.793 4.340 -0.000 0.000 0.280 559 R C -2.403 173.861 176.300 -0.060 0.000 1.077 559 R CA -1.476 54.592 56.100 -0.054 0.000 1.065 559 R CB 0.381 30.662 30.300 -0.032 0.000 1.003 559 R HN 0.415 nan 8.270 nan 0.000 0.470 560 P HA 0.107 nan 4.420 nan 0.000 0.276 560 P C -0.476 176.790 177.300 -0.056 0.000 1.252 560 P CA -0.373 62.687 63.100 -0.067 0.000 0.802 560 P CB 0.827 32.486 31.700 -0.070 0.000 1.035 561 V N 3.455 123.333 119.914 -0.061 0.000 2.334 561 V HA 0.095 4.215 4.120 -0.000 0.000 0.267 561 V C 1.532 177.587 176.094 -0.066 0.000 1.040 561 V CA 0.036 62.298 62.300 -0.063 0.000 0.866 561 V CB 0.288 32.068 31.823 -0.072 0.000 1.019 561 V HN 0.451 nan 8.190 nan 0.000 0.468 562 L N 2.383 123.571 121.223 -0.059 0.000 2.463 562 L HA 0.378 4.718 4.340 -0.000 0.000 0.219 562 L C 0.566 177.398 176.870 -0.063 0.000 1.088 562 L CA 0.557 55.363 54.840 -0.057 0.000 0.849 562 L CB 0.295 42.326 42.059 -0.045 0.000 1.012 562 L HN 0.578 nan 8.230 nan 0.000 0.468 563 D N -0.561 119.796 120.400 -0.071 0.000 2.668 563 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 563 D C -1.838 174.387 176.300 -0.125 0.000 1.268 563 D CA -1.607 52.341 54.000 -0.086 0.000 0.842 563 D CB 1.027 41.788 40.800 -0.065 0.000 1.399 563 D HN -0.225 nan 8.370 nan 0.000 0.530 564 P HA -0.293 nan 4.420 nan 0.000 0.219 564 P C 1.264 178.342 177.300 -0.371 0.000 1.158 564 P CA 1.734 64.720 63.100 -0.189 0.000 0.895 564 P CB 0.197 31.814 31.700 -0.138 0.000 0.792 565 A N -0.837 121.609 122.820 -0.624 0.000 2.070 565 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 565 A C 2.322 179.679 177.584 -0.379 0.000 1.159 565 A CA 1.636 53.039 52.037 -1.056 0.000 0.656 565 A CB -0.836 17.705 19.000 -0.764 0.000 0.800 565 A HN 0.180 nan 8.150 nan 0.000 0.453 566 R N -1.397 118.990 120.500 -0.187 0.000 2.257 566 R HA 0.048 4.388 4.340 -0.000 0.000 0.195 566 R C 0.412 176.716 176.300 0.008 0.000 0.921 566 R CA 0.852 56.922 56.100 -0.050 0.000 1.069 566 R CB 0.373 30.649 30.300 -0.040 0.000 1.115 566 R HN 0.597 nan 8.270 nan 0.000 0.571 567 D N -0.109 120.280 120.400 -0.017 0.000 2.535 567 D HA -0.039 4.601 4.640 -0.000 0.000 0.229 567 D C 1.270 177.570 176.300 0.001 0.000 1.238 567 D CA -0.184 53.823 54.000 0.011 0.000 0.824 567 D CB 0.210 41.004 40.800 -0.010 0.000 1.045 567 D HN 0.043 nan 8.370 nan 0.000 0.500 568 L N -0.254 120.957 121.223 -0.020 0.000 2.056 568 L HA 0.194 4.534 4.340 -0.000 0.000 0.207 568 L C -0.023 176.740 176.870 -0.179 0.000 1.078 568 L CA 1.252 56.007 54.840 -0.142 0.000 0.749 568 L CB -0.319 41.596 42.059 -0.241 0.000 0.901 568 L HN -0.006 nan 8.230 nan 0.000 0.433 569 W N 1.195 122.532 121.300 0.062 0.000 2.351 569 W HA 0.331 4.991 4.660 -0.000 0.000 0.311 569 W C 0.575 177.117 176.519 0.039 0.000 1.168 569 W CA -0.868 56.516 57.345 0.064 0.000 1.200 569 W CB 0.328 29.836 29.460 0.079 0.000 1.221 569 W HN -0.053 nan 8.180 nan 0.000 0.519 570 D N 0.000 120.554 120.400 0.257 0.000 6.856 570 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 570 D CA 0.000 54.093 54.000 0.154 0.000 0.868 570 D CB 0.000 40.859 40.800 0.098 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683