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 1ibr_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELITILEKTV SPDRLELEAA QKFLERAAVE NLPTFLVELS RVLANPGNSQ DATA SEQUENCE VARVAAGLQI KNSLTSKDPD IKAQYQQRWL AIDANARREV KNYVLQTLGT DATA SEQUENCE ETYRPSSASQ CVAGIACAEI PVNQWPELIP QLVANVTNPN STEHMKESTL DATA SEQUENCE EAIGYICQDI DPEQLQDKSN EILTAIIQGM RKEEPSNNVK LAATNALLNS DATA SEQUENCE LEFTKANFDK ESERHFIMQV VCEATQCPDT RVRVAALQNL VKIMSLYYQY DATA SEQUENCE METYMGPALF AITIEAMKSD IDEVALQGIE FWSNVCDEEM DLAIEASEAA DATA SEQUENCE EQGRPPEHTS KFYAKGALQY LVPILTQTLT KQDENDDDDD WNPCKAAGVC DATA SEQUENCE LMLLATCCED DIVPHVLPFI KEHIKNPDWR YRDAAVMAFG CILEGPEPSQ DATA SEQUENCE LKPLVIQAMP TLIELMKDPS VVVRDTAAWT VGRICELLPE AAINDVYLAP DATA SEQUENCE LLQCLIEG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.535 176.600 -0.108 0.000 1.382 2 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 2 E CB 0.000 29.661 29.700 -0.066 0.000 0.812 3 L N 0.941 122.168 121.223 0.007 0.000 2.017 3 L HA -0.028 4.321 4.340 0.015 0.000 0.208 3 L C 2.140 178.985 176.870 -0.042 0.000 1.073 3 L CA 1.692 56.556 54.840 0.040 0.000 0.745 3 L CB -0.144 42.012 42.059 0.162 0.000 0.894 3 L HN 0.351 nan 8.230 nan 0.000 0.432 4 I N -0.529 120.020 120.570 -0.034 0.000 2.335 4 I HA -0.313 3.866 4.170 0.015 0.000 0.251 4 I C 2.350 178.422 176.117 -0.075 0.000 1.129 4 I CA 1.551 62.824 61.300 -0.045 0.000 1.402 4 I CB -0.379 37.600 38.000 -0.034 0.000 1.069 4 I HN 0.311 nan 8.210 nan 0.000 0.424 5 T N 1.629 116.121 114.554 -0.105 0.000 2.708 5 T HA -0.162 4.197 4.350 0.015 0.000 0.266 5 T C 1.828 176.432 174.700 -0.160 0.000 1.037 5 T CA 1.938 63.965 62.100 -0.122 0.000 1.146 5 T CB -0.346 68.442 68.868 -0.132 0.000 0.865 5 T HN 0.438 nan 8.240 nan 0.000 0.435 6 I N 0.115 120.528 120.570 -0.261 0.000 2.353 6 I HA 0.042 4.221 4.170 0.015 0.000 0.248 6 I C 2.089 178.131 176.117 -0.125 0.000 1.119 6 I CA 1.306 62.444 61.300 -0.271 0.000 1.417 6 I CB -0.975 36.681 38.000 -0.573 0.000 1.078 6 I HN 0.109 nan 8.210 nan 0.000 0.421 7 L N 0.339 121.512 121.223 -0.083 0.000 2.131 7 L HA -0.153 4.196 4.340 0.015 0.000 0.210 7 L C 2.598 179.440 176.870 -0.045 0.000 1.092 7 L CA 1.407 56.227 54.840 -0.033 0.000 0.759 7 L CB -0.592 41.455 42.059 -0.020 0.000 0.903 7 L HN 0.286 nan 8.230 nan 0.000 0.435 8 E N 0.311 120.475 120.200 -0.060 0.000 2.204 8 E HA -0.178 4.180 4.350 0.015 0.000 0.194 8 E C 1.964 178.534 176.600 -0.050 0.000 0.989 8 E CA 0.932 57.300 56.400 -0.054 0.000 0.824 8 E CB 0.146 29.813 29.700 -0.055 0.000 0.756 8 E HN 0.292 nan 8.360 nan 0.000 0.477 9 K N -0.639 119.727 120.400 -0.057 0.000 2.365 9 K HA -0.032 4.297 4.320 0.015 0.000 0.199 9 K C 1.587 178.168 176.600 -0.032 0.000 1.045 9 K CA 1.308 57.568 56.287 -0.046 0.000 0.962 9 K CB 0.126 32.593 32.500 -0.056 0.000 0.759 9 K HN 0.200 nan 8.250 nan 0.000 0.469 10 T N -0.733 113.804 114.554 -0.028 0.000 3.077 10 T HA -0.062 4.296 4.350 0.015 0.000 0.269 10 T C 1.576 176.263 174.700 -0.021 0.000 1.146 10 T CA 0.525 62.615 62.100 -0.016 0.000 1.091 10 T CB 0.079 68.941 68.868 -0.010 0.000 0.892 10 T HN -0.027 nan 8.240 nan 0.000 0.533 11 V N 0.843 120.741 119.914 -0.028 0.000 3.578 11 V HA 0.283 4.411 4.120 0.015 0.000 0.290 11 V C 0.969 177.049 176.094 -0.023 0.000 1.376 11 V CA -0.107 62.176 62.300 -0.028 0.000 1.083 11 V CB 0.296 32.096 31.823 -0.037 0.000 0.911 11 V HN 0.530 nan 8.190 nan 0.000 0.433 12 S N 1.875 117.561 115.700 -0.022 0.000 2.549 12 S HA 0.214 4.693 4.470 0.015 0.000 0.279 12 S C -0.681 173.911 174.600 -0.014 0.000 1.321 12 S CA -0.650 57.538 58.200 -0.019 0.000 1.054 12 S CB 1.211 64.399 63.200 -0.020 0.000 0.899 12 S HN 0.403 nan 8.310 nan 0.000 0.497 13 P HA 0.052 nan 4.420 nan 0.000 0.236 13 P C -0.124 177.171 177.300 -0.007 0.000 1.177 13 P CA 0.187 63.281 63.100 -0.009 0.000 0.773 13 P CB -0.084 31.610 31.700 -0.009 0.000 0.878 14 D N 1.345 121.740 120.400 -0.008 0.000 2.338 14 D HA 0.010 4.659 4.640 0.015 0.000 0.255 14 D C 1.570 177.868 176.300 -0.004 0.000 1.237 14 D CA -0.196 53.800 54.000 -0.006 0.000 0.883 14 D CB 0.824 41.619 40.800 -0.008 0.000 1.087 14 D HN 0.043 nan 8.370 nan 0.000 0.485 15 R N 3.165 123.664 120.500 -0.002 0.000 2.133 15 R HA -0.221 4.128 4.340 0.015 0.000 0.247 15 R C 1.713 178.014 176.300 0.002 0.000 1.151 15 R CA 1.013 57.113 56.100 0.000 0.000 0.971 15 R CB -0.527 29.773 30.300 0.001 0.000 0.866 15 R HN 0.349 nan 8.270 nan 0.000 0.447 16 L N 1.279 122.502 121.223 0.001 0.000 2.083 16 L HA -0.127 4.222 4.340 0.015 0.000 0.209 16 L C 2.405 179.276 176.870 0.001 0.000 1.083 16 L CA 1.792 56.634 54.840 0.002 0.000 0.752 16 L CB -0.463 41.596 42.059 0.000 0.000 0.899 16 L HN 0.253 nan 8.230 nan 0.000 0.433 17 E N -0.650 119.548 120.200 -0.003 0.000 2.072 17 E HA -0.141 4.218 4.350 0.015 0.000 0.190 17 E C 2.338 178.935 176.600 -0.004 0.000 0.982 17 E CA 1.046 57.441 56.400 -0.009 0.000 0.803 17 E CB -0.294 29.397 29.700 -0.015 0.000 0.755 17 E HN 0.446 nan 8.360 nan 0.000 0.453 18 L N 0.952 122.175 121.223 -0.000 0.000 2.046 18 L HA -0.172 4.176 4.340 0.015 0.000 0.208 18 L C 2.372 179.252 176.870 0.017 0.000 1.077 18 L CA 1.224 56.068 54.840 0.006 0.000 0.747 18 L CB -0.401 41.661 42.059 0.005 0.000 0.896 18 L HN 0.090 nan 8.230 nan 0.000 0.432 19 E N 0.275 120.485 120.200 0.016 0.000 2.072 19 E HA -0.200 4.159 4.350 0.015 0.000 0.191 19 E C 2.333 178.953 176.600 0.034 0.000 0.985 19 E CA 1.110 57.524 56.400 0.023 0.000 0.801 19 E CB -0.180 29.530 29.700 0.016 0.000 0.750 19 E HN 0.504 nan 8.360 nan 0.000 0.452 20 A N 1.686 124.523 122.820 0.029 0.000 1.902 20 A HA -0.108 4.220 4.320 0.015 0.000 0.217 20 A C 2.411 180.037 177.584 0.070 0.000 1.181 20 A CA 1.700 53.763 52.037 0.044 0.000 0.623 20 A CB -0.596 18.417 19.000 0.022 0.000 0.818 20 A HN 0.287 nan 8.150 nan 0.000 0.443 21 A N -0.764 122.080 122.820 0.040 0.000 1.873 21 A HA -0.214 4.115 4.320 0.015 0.000 0.215 21 A C 2.235 179.887 177.584 0.114 0.000 1.186 21 A CA 1.821 53.886 52.037 0.047 0.000 0.616 21 A CB -0.643 18.362 19.000 0.008 0.000 0.823 21 A HN 0.667 nan 8.150 nan 0.000 0.442 22 Q N -0.234 119.614 119.800 0.081 0.000 2.050 22 Q HA -0.244 4.105 4.340 0.015 0.000 0.202 22 Q C 2.170 178.218 176.000 0.080 0.000 0.980 22 Q CA 2.102 57.953 55.803 0.080 0.000 0.840 22 Q CB -0.196 28.573 28.738 0.051 0.000 0.898 22 Q HN 0.666 nan 8.270 nan 0.000 0.424 23 K N -0.470 119.974 120.400 0.073 0.000 2.057 23 K HA -0.192 4.137 4.320 0.015 0.000 0.207 23 K C 1.930 178.559 176.600 0.049 0.000 1.049 23 K CA 1.418 57.733 56.287 0.046 0.000 0.931 23 K CB -0.333 32.191 32.500 0.041 0.000 0.714 23 K HN 0.243 nan 8.250 nan 0.000 0.440 24 F N 1.214 121.139 119.950 -0.042 0.000 2.102 24 F HA -0.217 4.320 4.527 0.015 0.000 0.298 24 F C 1.651 177.381 175.800 -0.117 0.000 1.105 24 F CA 1.099 59.061 58.000 -0.063 0.000 1.239 24 F CB -0.154 38.826 39.000 -0.033 0.000 0.991 24 F HN -0.012 nan 8.300 nan 0.000 0.474 25 L N 0.662 122.027 121.223 0.236 0.000 2.046 25 L HA -0.179 4.170 4.340 0.015 0.000 0.208 25 L C 2.364 179.112 176.870 -0.204 0.000 1.077 25 L CA 1.735 56.629 54.840 0.089 0.000 0.747 25 L CB -1.635 40.587 42.059 0.272 0.000 0.896 25 L HN 0.278 nan 8.230 nan 0.000 0.432 26 E N -0.715 119.428 120.200 -0.095 0.000 2.077 26 E HA -0.208 4.151 4.350 0.015 0.000 0.193 26 E C 2.307 178.775 176.600 -0.222 0.000 0.989 26 E CA 0.879 57.209 56.400 -0.116 0.000 0.800 26 E CB -0.064 29.609 29.700 -0.044 0.000 0.746 26 E HN 0.435 nan 8.360 nan 0.000 0.452 27 R N 0.456 120.797 120.500 -0.265 0.000 2.073 27 R HA -0.094 4.254 4.340 0.015 0.000 0.234 27 R C 2.438 178.483 176.300 -0.425 0.000 1.134 27 R CA 1.132 57.049 56.100 -0.304 0.000 0.952 27 R CB -0.348 29.766 30.300 -0.310 0.000 0.850 27 R HN 0.109 nan 8.270 nan 0.000 0.433 28 A N 1.239 123.660 122.820 -0.666 0.000 1.940 28 A HA -0.143 4.186 4.320 0.015 0.000 0.219 28 A C 2.356 179.497 177.584 -0.737 0.000 1.176 28 A CA 1.767 53.326 52.037 -0.795 0.000 0.631 28 A CB -0.575 17.735 19.000 -1.149 0.000 0.814 28 A HN 0.420 nan 8.150 nan 0.000 0.446 29 A N -0.717 121.632 122.820 -0.784 0.000 1.902 29 A HA 0.028 4.357 4.320 0.015 0.000 0.217 29 A C 2.230 179.720 177.584 -0.157 0.000 1.181 29 A CA 1.780 53.626 52.037 -0.318 0.000 0.623 29 A CB -0.791 18.133 19.000 -0.126 0.000 0.818 29 A HN 0.375 nan 8.150 nan 0.000 0.443 30 V N -0.141 119.666 119.914 -0.179 0.000 2.323 30 V HA -0.195 3.934 4.120 0.015 0.000 0.244 30 V C 2.566 178.595 176.094 -0.108 0.000 1.041 30 V CA 2.283 64.517 62.300 -0.111 0.000 1.025 30 V CB -0.630 31.132 31.823 -0.102 0.000 0.656 30 V HN 0.729 nan 8.190 nan 0.000 0.451 31 E N 1.087 121.194 120.200 -0.155 0.000 2.038 31 E HA -0.201 4.157 4.350 0.015 0.000 0.195 31 E C 1.080 177.627 176.600 -0.090 0.000 1.000 31 E CA 1.624 57.946 56.400 -0.131 0.000 0.803 31 E CB 0.034 29.627 29.700 -0.178 0.000 0.750 31 E HN 0.558 nan 8.360 nan 0.000 0.448 32 N N -0.431 118.218 118.700 -0.086 0.000 2.839 32 N HA 0.014 4.762 4.740 0.015 0.000 0.230 32 N C 0.103 175.632 175.510 0.032 0.000 1.388 32 N CA -0.086 52.948 53.050 -0.027 0.000 0.747 32 N CB 0.033 38.508 38.487 -0.019 0.000 1.411 32 N HN 0.198 nan 8.380 nan 0.000 0.556 33 L N 2.052 123.301 121.223 0.043 0.000 2.013 33 L HA -0.069 4.280 4.340 0.015 0.000 0.212 33 L C -0.838 176.117 176.870 0.141 0.000 1.073 33 L CA 1.913 56.826 54.840 0.123 0.000 0.753 33 L CB -0.709 41.399 42.059 0.082 0.000 0.890 33 L HN 0.359 nan 8.230 nan 0.000 0.432 34 P HA -0.137 nan 4.420 nan 0.000 0.215 34 P C 1.475 178.816 177.300 0.068 0.000 1.157 34 P CA 1.893 65.015 63.100 0.036 0.000 0.868 34 P CB -0.077 31.613 31.700 -0.016 0.000 0.788 35 T N -1.432 113.169 114.554 0.078 0.000 2.904 35 T HA -0.128 4.231 4.350 0.015 0.000 0.267 35 T C 1.502 176.292 174.700 0.151 0.000 1.059 35 T CA 0.713 62.864 62.100 0.086 0.000 1.137 35 T CB -1.044 67.864 68.868 0.067 0.000 0.879 35 T HN -0.023 nan 8.240 nan 0.000 0.467 36 F N 2.280 122.232 119.950 0.003 0.000 2.102 36 F HA 0.067 4.603 4.527 0.015 0.000 0.298 36 F C 1.871 177.687 175.800 0.027 0.000 1.105 36 F CA 0.745 58.752 58.000 0.011 0.000 1.239 36 F CB -0.704 38.294 39.000 -0.003 0.000 0.991 36 F HN 0.039 nan 8.300 nan 0.000 0.474 37 L N -0.902 120.320 121.223 -0.001 0.000 2.141 37 L HA -0.178 4.171 4.340 0.015 0.000 0.209 37 L C 2.337 179.186 176.870 -0.035 0.000 1.094 37 L CA 0.767 55.556 54.840 -0.084 0.000 0.763 37 L CB -0.831 41.294 42.059 0.110 0.000 0.908 37 L HN 0.011 nan 8.230 nan 0.000 0.437 38 V N -0.050 119.876 119.914 0.019 0.000 2.307 38 V HA -0.267 3.862 4.120 0.015 0.000 0.245 38 V C 2.462 178.513 176.094 -0.072 0.000 1.045 38 V CA 1.906 64.219 62.300 0.023 0.000 1.024 38 V CB -0.341 31.513 31.823 0.052 0.000 0.651 38 V HN 0.477 nan 8.190 nan 0.000 0.449 39 E N 0.051 120.214 120.200 -0.061 0.000 2.072 39 E HA -0.195 4.164 4.350 0.015 0.000 0.191 39 E C 2.256 178.773 176.600 -0.139 0.000 0.985 39 E CA 1.204 57.552 56.400 -0.086 0.000 0.801 39 E CB -0.124 29.580 29.700 0.007 0.000 0.750 39 E HN 0.542 nan 8.360 nan 0.000 0.452 40 L N 0.892 121.996 121.223 -0.199 0.000 2.042 40 L HA -0.216 4.133 4.340 0.015 0.000 0.210 40 L C 2.803 179.576 176.870 -0.161 0.000 1.076 40 L CA 1.569 56.266 54.840 -0.237 0.000 0.749 40 L CB -0.571 41.230 42.059 -0.430 0.000 0.893 40 L HN 0.265 nan 8.230 nan 0.000 0.432 41 S N -0.425 115.194 115.700 -0.136 0.000 2.419 41 S HA -0.178 4.301 4.470 0.015 0.000 0.233 41 S C 2.031 176.533 174.600 -0.165 0.000 1.016 41 S CA 0.746 58.901 58.200 -0.074 0.000 0.974 41 S CB -0.298 62.926 63.200 0.041 0.000 0.786 41 S HN 0.379 nan 8.310 nan 0.000 0.492 42 R N 0.401 120.706 120.500 -0.325 0.000 2.090 42 R HA 0.124 4.473 4.340 0.015 0.000 0.228 42 R C 2.303 178.482 176.300 -0.202 0.000 1.110 42 R CA 1.182 57.014 56.100 -0.447 0.000 0.973 42 R CB -0.599 29.402 30.300 -0.498 0.000 0.869 42 R HN 0.331 nan 8.270 nan 0.000 0.440 43 V N 1.725 121.556 119.914 -0.138 0.000 2.343 43 V HA -0.244 3.885 4.120 0.015 0.000 0.247 43 V C 2.302 178.369 176.094 -0.044 0.000 1.051 43 V CA 1.544 63.797 62.300 -0.077 0.000 1.036 43 V CB -0.468 31.317 31.823 -0.063 0.000 0.654 43 V HN 0.365 nan 8.190 nan 0.000 0.451 44 L N 0.258 121.455 121.223 -0.043 0.000 2.012 44 L HA -0.191 4.158 4.340 0.015 0.000 0.210 44 L C 2.506 179.390 176.870 0.025 0.000 1.073 44 L CA 2.268 57.110 54.840 0.005 0.000 0.748 44 L CB -0.612 41.451 42.059 0.007 0.000 0.891 44 L HN 0.386 nan 8.230 nan 0.000 0.431 45 A N -0.619 122.211 122.820 0.017 0.000 2.067 45 A HA -0.210 4.118 4.320 0.015 0.000 0.219 45 A C 1.257 178.863 177.584 0.036 0.000 1.158 45 A CA 0.682 52.752 52.037 0.056 0.000 0.661 45 A CB -0.778 18.307 19.000 0.141 0.000 0.801 45 A HN 0.665 nan 8.150 nan 0.000 0.452 46 N N 0.949 119.654 118.700 0.007 0.000 2.402 46 N HA 0.127 4.876 4.740 0.015 0.000 0.252 46 N C -1.880 173.639 175.510 0.016 0.000 1.118 46 N CA -1.505 51.550 53.050 0.008 0.000 0.945 46 N CB 1.066 39.547 38.487 -0.010 0.000 1.147 46 N HN 0.093 nan 8.380 nan 0.000 0.495 47 P HA -0.019 nan 4.420 nan 0.000 0.239 47 P C 0.928 178.239 177.300 0.017 0.000 1.184 47 P CA 0.584 63.690 63.100 0.010 0.000 0.760 47 P CB 0.157 31.851 31.700 -0.009 0.000 0.884 48 G N -0.599 108.209 108.800 0.013 0.000 2.623 48 G HA2 -0.058 3.910 3.960 0.015 0.000 0.214 48 G HA3 -0.058 3.910 3.960 0.015 0.000 0.214 48 G C 0.831 175.738 174.900 0.011 0.000 1.138 48 G CA -0.070 45.037 45.100 0.011 0.000 0.794 48 G HN 0.251 nan 8.290 nan 0.000 0.535 49 N N 1.059 119.768 118.700 0.015 0.000 2.503 49 N HA 0.216 4.965 4.740 0.015 0.000 0.267 49 N C 0.677 176.198 175.510 0.019 0.000 1.214 49 N CA 0.003 53.059 53.050 0.010 0.000 0.959 49 N CB 1.405 39.895 38.487 0.005 0.000 1.142 49 N HN 0.254 nan 8.380 nan 0.000 0.455 50 S N 0.080 115.780 115.700 -0.000 0.000 2.589 50 S HA -0.035 4.444 4.470 0.015 0.000 0.265 50 S C 1.203 175.787 174.600 -0.027 0.000 1.342 50 S CA -0.345 57.849 58.200 -0.009 0.000 1.005 50 S CB 1.071 64.255 63.200 -0.027 0.000 0.909 50 S HN 0.683 nan 8.310 nan 0.000 0.555 51 Q N 0.690 120.449 119.800 -0.068 0.000 2.096 51 Q HA -0.126 4.223 4.340 0.015 0.000 0.204 51 Q C 1.796 177.639 176.000 -0.261 0.000 0.982 51 Q CA 1.939 57.593 55.803 -0.248 0.000 0.850 51 Q CB -0.453 28.069 28.738 -0.361 0.000 0.901 51 Q HN 0.696 nan 8.270 nan 0.000 0.422 52 V N 1.301 121.117 119.914 -0.164 0.000 2.252 52 V HA -0.339 3.790 4.120 0.015 0.000 0.249 52 V C 2.471 178.506 176.094 -0.097 0.000 1.056 52 V CA 2.050 64.274 62.300 -0.128 0.000 1.022 52 V CB -1.234 30.538 31.823 -0.084 0.000 0.641 52 V HN 0.588 nan 8.190 nan 0.000 0.445 53 A N -0.442 122.337 122.820 -0.069 0.000 1.908 53 A HA -0.260 4.069 4.320 0.015 0.000 0.218 53 A C 2.347 179.908 177.584 -0.038 0.000 1.181 53 A CA 2.145 54.154 52.037 -0.047 0.000 0.627 53 A CB -0.511 18.468 19.000 -0.035 0.000 0.818 53 A HN 0.517 nan 8.150 nan 0.000 0.445 54 R N -0.936 119.548 120.500 -0.027 0.000 2.066 54 R HA -0.042 4.307 4.340 0.015 0.000 0.232 54 R C 2.072 178.377 176.300 0.009 0.000 1.131 54 R CA 1.422 57.535 56.100 0.022 0.000 0.955 54 R CB -0.469 29.908 30.300 0.128 0.000 0.851 54 R HN 0.370 nan 8.270 nan 0.000 0.432 55 V N 0.786 120.658 119.914 -0.071 0.000 2.358 55 V HA -0.228 3.901 4.120 0.015 0.000 0.246 55 V C 2.345 178.414 176.094 -0.042 0.000 1.047 55 V CA 1.962 64.222 62.300 -0.067 0.000 1.035 55 V CB -0.702 31.014 31.823 -0.179 0.000 0.658 55 V HN 0.434 nan 8.190 nan 0.000 0.452 56 A N 0.028 122.816 122.820 -0.052 0.000 1.908 56 A HA -0.143 4.185 4.320 0.015 0.000 0.218 56 A C 2.419 179.985 177.584 -0.030 0.000 1.181 56 A CA 2.185 54.203 52.037 -0.033 0.000 0.627 56 A CB -0.758 18.224 19.000 -0.030 0.000 0.818 56 A HN 0.573 nan 8.150 nan 0.000 0.445 57 A N -0.521 122.275 122.820 -0.039 0.000 1.873 57 A HA 0.143 4.472 4.320 0.015 0.000 0.215 57 A C 2.435 179.976 177.584 -0.071 0.000 1.186 57 A CA 1.895 53.892 52.037 -0.068 0.000 0.616 57 A CB -1.407 17.552 19.000 -0.067 0.000 0.823 57 A HN 0.736 nan 8.150 nan 0.000 0.442 58 G N -0.226 108.555 108.800 -0.031 0.000 2.418 58 G HA2 -0.165 3.804 3.960 0.015 0.000 0.217 58 G HA3 -0.165 3.804 3.960 0.015 0.000 0.217 58 G C 1.533 176.416 174.900 -0.029 0.000 1.158 58 G CA 1.041 46.130 45.100 -0.017 0.000 0.771 58 G HN 0.429 nan 8.290 nan 0.000 0.545 59 L N -0.182 121.027 121.223 -0.023 0.000 2.141 59 L HA -0.055 4.294 4.340 0.015 0.000 0.209 59 L C 3.146 180.001 176.870 -0.025 0.000 1.094 59 L CA 0.622 55.449 54.840 -0.021 0.000 0.763 59 L CB -0.281 41.769 42.059 -0.014 0.000 0.908 59 L HN 0.174 nan 8.230 nan 0.000 0.437 60 Q N 0.105 119.883 119.800 -0.036 0.000 2.084 60 Q HA -0.152 4.197 4.340 0.015 0.000 0.202 60 Q C 2.326 178.277 176.000 -0.082 0.000 0.978 60 Q CA 1.598 57.380 55.803 -0.034 0.000 0.844 60 Q CB -0.133 28.567 28.738 -0.064 0.000 0.898 60 Q HN 0.554 nan 8.270 nan 0.000 0.426 61 I N 0.813 121.306 120.570 -0.127 0.000 2.179 61 I HA -0.260 3.919 4.170 0.015 0.000 0.242 61 I C 2.600 178.646 176.117 -0.120 0.000 1.088 61 I CA 1.033 62.248 61.300 -0.141 0.000 1.357 61 I CB -0.332 37.586 38.000 -0.136 0.000 1.051 61 I HN 0.127 nan 8.210 nan 0.000 0.409 62 K N 1.241 121.590 120.400 -0.086 0.000 2.063 62 K HA -0.191 4.138 4.320 0.015 0.000 0.208 62 K C 1.511 178.084 176.600 -0.044 0.000 1.048 62 K CA 1.611 57.855 56.287 -0.072 0.000 0.928 62 K CB -0.330 32.142 32.500 -0.047 0.000 0.713 62 K HN 0.296 nan 8.250 nan 0.000 0.442 63 N N 0.617 119.304 118.700 -0.022 0.000 2.571 63 N HA -0.025 4.724 4.740 0.015 0.000 0.189 63 N C 0.988 176.497 175.510 -0.002 0.000 1.154 63 N CA 0.400 53.465 53.050 0.024 0.000 0.907 63 N CB 0.257 38.767 38.487 0.039 0.000 0.977 63 N HN 0.097 nan 8.380 nan 0.000 0.449 64 S N -0.186 115.457 115.700 -0.094 0.000 2.517 64 S HA 0.261 4.739 4.470 0.015 0.000 0.214 64 S C 1.564 176.027 174.600 -0.228 0.000 0.991 64 S CA -0.050 57.993 58.200 -0.262 0.000 0.906 64 S CB 0.610 63.725 63.200 -0.141 0.000 0.789 64 S HN 0.215 nan 8.310 nan 0.000 0.513 65 L N 0.853 122.038 121.223 -0.064 0.000 2.693 65 L HA 0.302 4.650 4.340 0.015 0.000 0.235 65 L C 0.098 177.040 176.870 0.120 0.000 1.127 65 L CA 0.289 55.121 54.840 -0.012 0.000 0.914 65 L CB 0.635 42.572 42.059 -0.202 0.000 1.193 65 L HN 0.130 nan 8.230 nan 0.000 0.502 66 T N -2.333 112.344 114.554 0.205 0.000 2.787 66 T HA 0.581 4.939 4.350 0.015 0.000 0.297 66 T C -1.022 173.779 174.700 0.168 0.000 1.221 66 T CA -0.688 61.500 62.100 0.147 0.000 1.006 66 T CB 2.400 71.293 68.868 0.042 0.000 1.328 66 T HN -0.122 nan 8.240 nan 0.000 0.509 67 S N -1.098 114.621 115.700 0.033 0.000 2.565 67 S HA 0.357 4.836 4.470 0.015 0.000 0.274 67 S C -0.228 174.349 174.600 -0.038 0.000 1.144 67 S CA -0.733 57.455 58.200 -0.019 0.000 0.849 67 S CB 1.514 64.616 63.200 -0.162 0.000 1.103 67 S HN 0.668 nan 8.310 nan 0.000 0.455 68 K N 0.704 121.084 120.400 -0.034 0.000 2.365 68 K HA 0.024 4.353 4.320 0.015 0.000 0.199 68 K C 0.074 176.648 176.600 -0.044 0.000 1.045 68 K CA 0.609 56.876 56.287 -0.034 0.000 0.962 68 K CB 0.017 32.501 32.500 -0.027 0.000 0.759 68 K HN 0.485 nan 8.250 nan 0.000 0.469 69 D N 1.098 121.460 120.400 -0.063 0.000 2.313 69 D HA 0.042 4.691 4.640 0.015 0.000 0.239 69 D C -1.650 174.600 176.300 -0.082 0.000 1.142 69 D CA -2.284 51.673 54.000 -0.071 0.000 0.847 69 D CB 1.488 42.235 40.800 -0.088 0.000 1.082 69 D HN -0.075 nan 8.370 nan 0.000 0.480 70 P HA -0.144 nan 4.420 nan 0.000 0.219 70 P C 0.558 177.825 177.300 -0.056 0.000 1.146 70 P CA 0.915 63.987 63.100 -0.046 0.000 0.808 70 P CB 0.700 32.383 31.700 -0.028 0.000 0.779 71 D N -0.335 120.024 120.400 -0.067 0.000 2.162 71 D HA -0.035 4.614 4.640 0.015 0.000 0.205 71 D C 2.179 178.408 176.300 -0.118 0.000 0.964 71 D CA 0.626 54.585 54.000 -0.068 0.000 0.847 71 D CB -0.186 40.582 40.800 -0.054 0.000 0.988 71 D HN 0.084 nan 8.370 nan 0.000 0.480 72 I N 1.575 122.032 120.570 -0.189 0.000 2.226 72 I HA -0.229 3.950 4.170 0.015 0.000 0.245 72 I C 2.418 178.250 176.117 -0.476 0.000 1.100 72 I CA 1.040 62.110 61.300 -0.384 0.000 1.374 72 I CB -0.796 36.931 38.000 -0.454 0.000 1.057 72 I HN 0.024 nan 8.210 nan 0.000 0.413 73 K N 1.346 121.582 120.400 -0.273 0.000 2.032 73 K HA -0.178 4.151 4.320 0.015 0.000 0.209 73 K C 2.239 178.824 176.600 -0.026 0.000 1.048 73 K CA 1.786 57.995 56.287 -0.128 0.000 0.927 73 K CB -0.091 32.376 32.500 -0.055 0.000 0.712 73 K HN 0.227 nan 8.250 nan 0.000 0.441 74 A N 1.044 123.847 122.820 -0.029 0.000 1.940 74 A HA -0.247 4.082 4.320 0.015 0.000 0.219 74 A C 2.020 179.634 177.584 0.051 0.000 1.176 74 A CA 1.795 53.844 52.037 0.019 0.000 0.631 74 A CB -0.566 18.438 19.000 0.007 0.000 0.814 74 A HN 0.553 nan 8.150 nan 0.000 0.446 75 Q N -1.713 118.099 119.800 0.021 0.000 2.079 75 Q HA -0.145 4.204 4.340 0.015 0.000 0.200 75 Q C 1.963 178.105 176.000 0.237 0.000 0.974 75 Q CA 1.430 57.284 55.803 0.085 0.000 0.840 75 Q CB -0.310 28.450 28.738 0.038 0.000 0.898 75 Q HN 0.758 nan 8.270 nan 0.000 0.430 76 Y N 1.578 121.914 120.300 0.059 0.000 2.224 76 Y HA -0.166 4.393 4.550 0.014 0.000 0.289 76 Y C 2.183 178.153 175.900 0.117 0.000 1.146 76 Y CA 0.968 59.115 58.100 0.078 0.000 1.182 76 Y CB -0.470 38.021 38.460 0.052 0.000 0.983 76 Y HN 0.223 nan 8.280 nan 0.000 0.524 77 Q N -0.390 119.570 119.800 0.266 0.000 2.119 77 Q HA -0.204 4.145 4.340 0.015 0.000 0.201 77 Q C 2.143 178.288 176.000 0.241 0.000 0.972 77 Q CA 1.322 57.260 55.803 0.226 0.000 0.847 77 Q CB -0.228 28.600 28.738 0.150 0.000 0.903 77 Q HN 0.582 nan 8.270 nan 0.000 0.433 78 Q N 0.351 120.261 119.800 0.184 0.000 2.079 78 Q HA -0.130 4.219 4.340 0.015 0.000 0.200 78 Q C 2.115 178.199 176.000 0.139 0.000 0.974 78 Q CA 0.893 56.779 55.803 0.139 0.000 0.840 78 Q CB -0.079 28.720 28.738 0.101 0.000 0.898 78 Q HN 0.220 nan 8.270 nan 0.000 0.430 79 R N 0.244 120.848 120.500 0.174 0.000 2.105 79 R HA -0.184 4.165 4.340 0.015 0.000 0.239 79 R C 2.044 178.432 176.300 0.147 0.000 1.135 79 R CA 1.502 57.688 56.100 0.143 0.000 0.967 79 R CB -0.306 30.091 30.300 0.161 0.000 0.861 79 R HN 0.506 nan 8.270 nan 0.000 0.442 80 W N 1.117 122.432 121.300 0.025 0.000 2.379 80 W HA -0.180 4.490 4.660 0.017 0.000 0.307 80 W C 1.336 177.853 176.519 -0.004 0.000 1.200 80 W CA 0.987 58.333 57.345 0.001 0.000 1.297 80 W CB -0.362 29.102 29.460 0.005 0.000 1.140 80 W HN 0.129 nan 8.180 nan 0.000 0.507 81 L N 1.484 122.723 121.223 0.026 0.000 2.187 81 L HA -0.178 4.171 4.340 0.015 0.000 0.213 81 L C 2.712 179.490 176.870 -0.153 0.000 1.100 81 L CA 1.337 56.119 54.840 -0.096 0.000 0.765 81 L CB -1.023 41.074 42.059 0.062 0.000 0.904 81 L HN -0.006 nan 8.230 nan 0.000 0.437 82 A N -0.506 122.254 122.820 -0.099 0.000 2.167 82 A HA 0.070 4.399 4.320 0.015 0.000 0.214 82 A C 1.089 178.585 177.584 -0.148 0.000 1.151 82 A CA 0.145 52.128 52.037 -0.090 0.000 0.735 82 A CB -0.251 18.729 19.000 -0.033 0.000 0.802 82 A HN 0.138 nan 8.150 nan 0.000 0.467 83 I N 1.078 121.496 120.570 -0.254 0.000 2.696 83 I HA 0.011 4.189 4.170 0.015 0.000 0.284 83 I C 0.455 176.397 176.117 -0.292 0.000 1.129 83 I CA -0.624 60.499 61.300 -0.293 0.000 1.410 83 I CB -0.101 37.615 38.000 -0.473 0.000 1.399 83 I HN 0.226 nan 8.210 nan 0.000 0.579 84 D N 4.478 124.752 120.400 -0.210 0.000 2.581 84 D HA -0.046 4.603 4.640 0.015 0.000 0.238 84 D C 1.049 177.216 176.300 -0.222 0.000 1.145 84 D CA 0.309 54.206 54.000 -0.171 0.000 0.866 84 D CB 1.042 41.770 40.800 -0.120 0.000 1.151 84 D HN 0.656 nan 8.370 nan 0.000 0.500 85 A N 4.862 127.566 122.820 -0.193 0.000 1.986 85 A HA -0.271 4.058 4.320 0.015 0.000 0.220 85 A C 1.980 179.464 177.584 -0.168 0.000 1.171 85 A CA 1.754 53.673 52.037 -0.196 0.000 0.640 85 A CB -0.442 18.479 19.000 -0.133 0.000 0.811 85 A HN 0.817 nan 8.150 nan 0.000 0.451 86 N N -0.409 118.216 118.700 -0.125 0.000 2.216 86 N HA 0.017 4.766 4.740 0.015 0.000 0.183 86 N C 1.971 177.425 175.510 -0.094 0.000 1.017 86 N CA 0.833 53.827 53.050 -0.093 0.000 0.861 86 N CB -0.208 38.241 38.487 -0.064 0.000 0.986 86 N HN 0.506 nan 8.380 nan 0.000 0.428 87 A N 1.586 124.338 122.820 -0.114 0.000 1.898 87 A HA -0.084 4.245 4.320 0.015 0.000 0.216 87 A C 2.101 179.612 177.584 -0.122 0.000 1.181 87 A CA 1.094 53.076 52.037 -0.092 0.000 0.620 87 A CB -0.359 18.579 19.000 -0.104 0.000 0.819 87 A HN 0.173 nan 8.150 nan 0.000 0.442 88 R N -0.888 119.450 120.500 -0.270 0.000 2.105 88 R HA -0.119 4.229 4.340 0.015 0.000 0.239 88 R C 2.470 178.687 176.300 -0.139 0.000 1.135 88 R CA 1.596 57.489 56.100 -0.346 0.000 0.967 88 R CB -0.305 29.587 30.300 -0.680 0.000 0.861 88 R HN 0.590 nan 8.270 nan 0.000 0.442 89 R N 1.089 121.496 120.500 -0.155 0.000 2.120 89 R HA -0.152 4.197 4.340 0.015 0.000 0.234 89 R C 1.669 177.915 176.300 -0.090 0.000 1.123 89 R CA 1.523 57.541 56.100 -0.137 0.000 0.975 89 R CB 0.036 30.271 30.300 -0.107 0.000 0.866 89 R HN 0.301 nan 8.270 nan 0.000 0.446 90 E N -0.397 119.778 120.200 -0.042 0.000 2.047 90 E HA -0.151 4.208 4.350 0.015 0.000 0.191 90 E C 1.962 178.639 176.600 0.129 0.000 0.987 90 E CA 1.535 57.947 56.400 0.020 0.000 0.799 90 E CB 0.114 29.877 29.700 0.105 0.000 0.752 90 E HN 0.158 nan 8.360 nan 0.000 0.449 91 V N 1.539 121.546 119.914 0.155 0.000 2.295 91 V HA -0.280 3.848 4.120 0.015 0.000 0.246 91 V C 2.161 178.331 176.094 0.126 0.000 1.049 91 V CA 1.783 64.209 62.300 0.209 0.000 1.024 91 V CB -0.385 31.625 31.823 0.311 0.000 0.648 91 V HN 0.200 nan 8.190 nan 0.000 0.447 92 K N 0.106 120.508 120.400 0.003 0.000 2.057 92 K HA -0.231 4.098 4.320 0.015 0.000 0.207 92 K C 2.088 178.716 176.600 0.047 0.000 1.049 92 K CA 1.851 58.059 56.287 -0.131 0.000 0.931 92 K CB -0.321 31.819 32.500 -0.599 0.000 0.714 92 K HN 0.483 nan 8.250 nan 0.000 0.440 93 N N 0.289 118.975 118.700 -0.023 0.000 2.039 93 N HA -0.192 4.557 4.740 0.015 0.000 0.193 93 N C 1.637 177.111 175.510 -0.060 0.000 1.044 93 N CA 1.544 54.553 53.050 -0.070 0.000 0.847 93 N CB -0.245 38.099 38.487 -0.237 0.000 1.030 93 N HN 0.117 nan 8.380 nan 0.000 0.422 94 Y N 0.058 120.385 120.300 0.045 0.000 2.207 94 Y HA -0.129 4.430 4.550 0.014 0.000 0.287 94 Y C 2.400 178.327 175.900 0.046 0.000 1.156 94 Y CA 0.949 59.070 58.100 0.036 0.000 1.182 94 Y CB -0.694 37.779 38.460 0.021 0.000 0.979 94 Y HN -0.028 nan 8.280 nan 0.000 0.521 95 V N -0.233 119.804 119.914 0.206 0.000 2.307 95 V HA -0.287 3.842 4.120 0.015 0.000 0.245 95 V C 2.354 178.539 176.094 0.150 0.000 1.045 95 V CA 1.641 64.037 62.300 0.160 0.000 1.024 95 V CB -0.736 31.180 31.823 0.155 0.000 0.651 95 V HN 0.372 nan 8.190 nan 0.000 0.449 96 L N -0.475 120.855 121.223 0.179 0.000 2.083 96 L HA -0.221 4.127 4.340 0.015 0.000 0.209 96 L C 2.665 179.583 176.870 0.081 0.000 1.083 96 L CA 1.549 56.474 54.840 0.141 0.000 0.752 96 L CB -0.532 41.635 42.059 0.181 0.000 0.899 96 L HN 0.423 nan 8.230 nan 0.000 0.433 97 Q N -1.271 118.575 119.800 0.078 0.000 2.364 97 Q HA -0.191 4.157 4.340 0.015 0.000 0.207 97 Q C 2.061 178.093 176.000 0.054 0.000 0.970 97 Q CA 1.745 57.582 55.803 0.055 0.000 0.888 97 Q CB -0.164 28.604 28.738 0.051 0.000 0.951 97 Q HN 0.457 nan 8.270 nan 0.000 0.469 98 T N -0.523 114.070 114.554 0.064 0.000 3.067 98 T HA 0.057 4.416 4.350 0.015 0.000 0.261 98 T C 0.665 175.361 174.700 -0.007 0.000 1.110 98 T CA -0.185 61.935 62.100 0.033 0.000 1.113 98 T CB -0.067 68.828 68.868 0.045 0.000 0.917 98 T HN 0.071 nan 8.240 nan 0.000 0.499 99 L N 1.882 123.108 121.223 0.004 0.000 2.562 99 L HA 0.358 4.707 4.340 0.015 0.000 0.271 99 L C 1.615 178.471 176.870 -0.024 0.000 1.167 99 L CA 0.796 55.625 54.840 -0.018 0.000 0.917 99 L CB 0.083 42.135 42.059 -0.010 0.000 1.187 99 L HN 0.541 nan 8.230 nan 0.000 0.482 100 G N 1.872 110.646 108.800 -0.044 0.000 2.179 100 G HA2 -0.276 3.693 3.960 0.015 0.000 0.220 100 G HA3 -0.276 3.693 3.960 0.015 0.000 0.220 100 G C 0.607 175.460 174.900 -0.077 0.000 0.990 100 G CA 0.317 45.408 45.100 -0.015 0.000 0.646 100 G HN 0.690 nan 8.290 nan 0.000 0.517 101 T N -2.153 112.321 114.554 -0.134 0.000 3.084 101 T HA 0.489 4.848 4.350 0.015 0.000 0.270 101 T C 0.277 174.819 174.700 -0.263 0.000 1.008 101 T CA 0.420 62.429 62.100 -0.152 0.000 0.900 101 T CB 0.614 69.440 68.868 -0.070 0.000 1.084 101 T HN 0.380 nan 8.240 nan 0.000 0.538 102 E N 2.071 122.012 120.200 -0.433 0.000 2.134 102 E HA 0.308 4.667 4.350 0.015 0.000 0.278 102 E C 0.757 176.845 176.600 -0.853 0.000 0.959 102 E CA -0.381 55.590 56.400 -0.714 0.000 0.783 102 E CB 1.543 30.654 29.700 -0.981 0.000 1.095 102 E HN 0.390 nan 8.360 nan 0.000 0.399 103 T N -0.189 114.014 114.554 -0.585 0.000 3.148 103 T HA -0.053 4.306 4.350 0.015 0.000 0.253 103 T C 0.462 175.076 174.700 -0.143 0.000 1.134 103 T CA 0.201 62.075 62.100 -0.375 0.000 1.051 103 T CB -0.440 68.374 68.868 -0.090 0.000 0.959 103 T HN 0.406 nan 8.240 nan 0.000 0.525 104 Y N -0.590 119.669 120.300 -0.068 0.000 2.352 104 Y HA 0.747 5.304 4.550 0.011 0.000 0.326 104 Y C 1.377 177.296 175.900 0.032 0.000 1.166 104 Y CA -2.085 56.016 58.100 0.001 0.000 1.182 104 Y CB 0.758 39.215 38.460 -0.005 0.000 1.216 104 Y HN -0.391 nan 8.280 nan 0.000 0.474 105 R N 1.504 122.114 120.500 0.184 0.000 2.126 105 R HA -0.016 4.333 4.340 0.015 0.000 0.224 105 R C -1.641 174.735 176.300 0.127 0.000 1.128 105 R CA 0.788 56.966 56.100 0.130 0.000 0.895 105 R CB -2.156 28.210 30.300 0.110 0.000 0.817 105 R HN 0.649 nan 8.270 nan 0.000 0.435 106 P HA 0.031 nan 4.420 nan 0.000 0.271 106 P C -0.440 176.989 177.300 0.216 0.000 1.233 106 P CA 0.304 63.502 63.100 0.164 0.000 0.764 106 P CB 0.698 32.491 31.700 0.156 0.000 0.825 107 S N 1.826 117.611 115.700 0.142 0.000 2.632 107 S HA 0.263 4.742 4.470 0.015 0.000 0.271 107 S C 1.295 176.012 174.600 0.195 0.000 1.260 107 S CA -0.089 58.185 58.200 0.123 0.000 1.010 107 S CB 0.864 64.049 63.200 -0.024 0.000 0.965 107 S HN 0.457 nan 8.310 nan 0.000 0.534 108 S N 1.158 116.991 115.700 0.222 0.000 2.486 108 S HA 0.191 4.670 4.470 0.015 0.000 0.220 108 S C 1.885 176.553 174.600 0.113 0.000 1.011 108 S CA 0.176 58.472 58.200 0.161 0.000 0.921 108 S CB -0.780 62.508 63.200 0.146 0.000 0.785 108 S HN 1.048 nan 8.310 nan 0.000 0.517 109 A N 2.796 125.673 122.820 0.094 0.000 1.972 109 A HA -0.041 4.288 4.320 0.015 0.000 0.219 109 A C 2.447 180.084 177.584 0.088 0.000 1.169 109 A CA 1.853 53.935 52.037 0.075 0.000 0.635 109 A CB -1.251 17.782 19.000 0.055 0.000 0.810 109 A HN 0.762 nan 8.150 nan 0.000 0.446 110 S N -0.124 115.636 115.700 0.101 0.000 2.370 110 S HA -0.294 4.185 4.470 0.015 0.000 0.226 110 S C 1.936 176.680 174.600 0.240 0.000 1.033 110 S CA 1.536 59.808 58.200 0.120 0.000 1.011 110 S CB -0.629 62.610 63.200 0.064 0.000 0.852 110 S HN 0.698 nan 8.310 nan 0.000 0.457 111 Q N 0.076 120.022 119.800 0.243 0.000 2.119 111 Q HA -0.048 4.301 4.340 0.015 0.000 0.201 111 Q C 2.531 178.567 176.000 0.061 0.000 0.972 111 Q CA 1.549 57.434 55.803 0.135 0.000 0.847 111 Q CB -0.527 28.222 28.738 0.019 0.000 0.903 111 Q HN 0.684 nan 8.270 nan 0.000 0.433 112 C N -0.268 119.061 119.300 0.049 0.000 2.453 112 C HA -0.084 4.385 4.460 0.015 0.000 0.277 112 C C 2.706 177.720 174.990 0.040 0.000 1.262 112 C CA 0.300 59.319 59.018 0.001 0.000 1.718 112 C CB -0.855 26.886 27.740 0.003 0.000 2.031 112 C HN 0.316 nan 8.230 nan 0.000 0.480 113 V N 1.535 121.515 119.914 0.111 0.000 2.324 113 V HA -0.272 3.857 4.120 0.015 0.000 0.250 113 V C 2.696 178.867 176.094 0.127 0.000 1.060 113 V CA 2.416 64.822 62.300 0.176 0.000 1.042 113 V CB -1.214 30.657 31.823 0.080 0.000 0.650 113 V HN 0.627 nan 8.190 nan 0.000 0.450 114 A N 0.112 122.982 122.820 0.084 0.000 1.929 114 A HA -0.006 4.323 4.320 0.015 0.000 0.216 114 A C 2.401 179.998 177.584 0.022 0.000 1.176 114 A CA 1.691 53.762 52.037 0.057 0.000 0.628 114 A CB -1.071 17.994 19.000 0.109 0.000 0.816 114 A HN 0.528 nan 8.150 nan 0.000 0.444 115 G N 0.178 108.970 108.800 -0.013 0.000 2.421 115 G HA2 -0.180 3.789 3.960 0.015 0.000 0.216 115 G HA3 -0.180 3.789 3.960 0.015 0.000 0.216 115 G C 1.506 176.323 174.900 -0.139 0.000 1.171 115 G CA 1.172 46.226 45.100 -0.077 0.000 0.775 115 G HN 0.472 nan 8.290 nan 0.000 0.543 116 I N 1.281 121.747 120.570 -0.174 0.000 2.353 116 I HA -0.081 4.098 4.170 0.015 0.000 0.248 116 I C 3.256 179.426 176.117 0.089 0.000 1.119 116 I CA 0.770 61.905 61.300 -0.274 0.000 1.417 116 I CB -0.166 37.651 38.000 -0.306 0.000 1.078 116 I HN 0.233 nan 8.210 nan 0.000 0.421 117 A N 0.077 123.030 122.820 0.222 0.000 1.902 117 A HA -0.239 4.090 4.320 0.015 0.000 0.217 117 A C 2.395 180.048 177.584 0.115 0.000 1.181 117 A CA 1.839 54.006 52.037 0.216 0.000 0.623 117 A CB -1.244 17.791 19.000 0.058 0.000 0.818 117 A HN 0.547 nan 8.150 nan 0.000 0.443 118 C N -1.151 118.182 119.300 0.054 0.000 2.419 118 C HA 0.148 4.617 4.460 0.015 0.000 0.283 118 C C 3.141 178.172 174.990 0.067 0.000 1.373 118 C CA 0.723 59.765 59.018 0.040 0.000 1.781 118 C CB -1.275 26.473 27.740 0.014 0.000 1.886 118 C HN 0.695 nan 8.230 nan 0.000 0.520 119 A N 0.204 123.071 122.820 0.079 0.000 1.943 119 A HA -0.014 4.315 4.320 0.015 0.000 0.213 119 A C 2.050 179.747 177.584 0.189 0.000 1.181 119 A CA 0.781 52.895 52.037 0.128 0.000 0.653 119 A CB -0.281 18.798 19.000 0.132 0.000 0.833 119 A HN 0.631 nan 8.150 nan 0.000 0.451 120 E N -0.258 120.079 120.200 0.228 0.000 2.190 120 E HA 0.055 4.414 4.350 0.015 0.000 0.191 120 E C 1.788 178.514 176.600 0.210 0.000 0.978 120 E CA 0.451 57.006 56.400 0.258 0.000 0.839 120 E CB -0.110 29.800 29.700 0.351 0.000 0.787 120 E HN 0.616 nan 8.360 nan 0.000 0.473 121 I N 2.352 123.035 120.570 0.188 0.000 2.179 121 I HA -0.172 4.007 4.170 0.015 0.000 0.242 121 I C -0.606 175.576 176.117 0.108 0.000 1.088 121 I CA 0.975 62.358 61.300 0.137 0.000 1.357 121 I CB -1.201 36.854 38.000 0.091 0.000 1.051 121 I HN 0.053 nan 8.210 nan 0.000 0.409 122 P HA -0.067 nan 4.420 nan 0.000 0.231 122 P C 1.136 178.486 177.300 0.082 0.000 1.158 122 P CA 1.227 64.378 63.100 0.084 0.000 0.763 122 P CB 0.109 31.855 31.700 0.077 0.000 0.805 123 V N -0.614 119.357 119.914 0.095 0.000 3.380 123 V HA 0.122 4.251 4.120 0.015 0.000 0.307 123 V C 0.582 176.729 176.094 0.088 0.000 1.434 123 V CA 0.113 62.464 62.300 0.085 0.000 1.075 123 V CB -1.411 30.465 31.823 0.089 0.000 0.954 123 V HN 0.221 nan 8.190 nan 0.000 0.444 124 N N 1.673 120.433 118.700 0.100 0.000 2.671 124 N HA -0.265 4.484 4.740 0.015 0.000 0.261 124 N C 0.514 176.094 175.510 0.117 0.000 1.053 124 N CA 1.088 54.200 53.050 0.102 0.000 0.732 124 N CB -0.931 37.602 38.487 0.077 0.000 0.887 124 N HN 0.602 nan 8.380 nan 0.000 0.546 125 Q N -0.888 119.008 119.800 0.160 0.000 2.185 125 Q HA 0.099 4.448 4.340 0.015 0.000 0.234 125 Q C -0.444 175.702 176.000 0.243 0.000 0.819 125 Q CA -0.071 55.827 55.803 0.160 0.000 0.961 125 Q CB 0.492 29.306 28.738 0.127 0.000 1.140 125 Q HN 0.585 nan 8.270 nan 0.000 0.492 126 W N 2.959 124.299 121.300 0.067 0.000 1.602 126 W HA 0.330 4.998 4.660 0.014 0.000 0.294 126 W C -2.298 174.246 176.519 0.042 0.000 0.838 126 W CA -2.421 54.961 57.345 0.062 0.000 2.320 126 W CB 0.741 30.247 29.460 0.076 0.000 2.318 126 W HN -0.035 nan 8.180 nan 0.000 0.467 127 P HA -0.193 nan 4.420 nan 0.000 0.223 127 P C 0.401 177.736 177.300 0.058 0.000 1.144 127 P CA 1.693 64.861 63.100 0.113 0.000 0.783 127 P CB 0.453 32.214 31.700 0.101 0.000 0.771 128 E N -0.996 119.269 120.200 0.108 0.000 2.442 128 E HA 0.015 4.374 4.350 0.015 0.000 0.195 128 E C 1.818 178.319 176.600 -0.165 0.000 1.030 128 E CA -0.137 56.284 56.400 0.034 0.000 0.869 128 E CB -0.687 29.101 29.700 0.147 0.000 0.857 128 E HN 0.112 nan 8.360 nan 0.000 0.505 129 L N 1.014 121.948 121.223 -0.483 0.000 1.932 129 L HA -0.195 4.154 4.340 0.015 0.000 0.217 129 L C 1.811 178.424 176.870 -0.429 0.000 1.077 129 L CA 1.720 56.059 54.840 -0.835 0.000 0.765 129 L CB -0.497 40.782 42.059 -1.301 0.000 0.888 129 L HN 0.105 nan 8.230 nan 0.000 0.433 130 I N -0.026 120.364 120.570 -0.301 0.000 2.185 130 I HA -0.236 3.943 4.170 0.015 0.000 0.246 130 I C -0.014 176.025 176.117 -0.129 0.000 1.088 130 I CA 1.820 63.010 61.300 -0.183 0.000 1.347 130 I CB -2.911 35.022 38.000 -0.111 0.000 1.041 130 I HN 0.300 nan 8.210 nan 0.000 0.415 131 P HA -0.166 nan 4.420 nan 0.000 0.216 131 P C 1.825 179.083 177.300 -0.070 0.000 1.153 131 P CA 1.249 64.309 63.100 -0.066 0.000 0.848 131 P CB 0.022 31.697 31.700 -0.042 0.000 0.787 132 Q N -0.140 119.604 119.800 -0.093 0.000 2.079 132 Q HA -0.117 4.231 4.340 0.015 0.000 0.200 132 Q C 1.975 177.923 176.000 -0.087 0.000 0.974 132 Q CA 1.594 57.351 55.803 -0.077 0.000 0.840 132 Q CB -1.206 27.486 28.738 -0.077 0.000 0.898 132 Q HN 0.159 nan 8.270 nan 0.000 0.430 133 L N -0.805 120.343 121.223 -0.126 0.000 2.056 133 L HA -0.140 4.209 4.340 0.015 0.000 0.207 133 L C 2.292 179.110 176.870 -0.087 0.000 1.078 133 L CA 0.886 55.655 54.840 -0.118 0.000 0.749 133 L CB -0.596 41.369 42.059 -0.157 0.000 0.901 133 L HN 0.120 nan 8.230 nan 0.000 0.433 134 V N 0.330 120.197 119.914 -0.078 0.000 2.343 134 V HA -0.284 3.845 4.120 0.015 0.000 0.247 134 V C 2.755 178.822 176.094 -0.044 0.000 1.051 134 V CA 1.866 64.132 62.300 -0.056 0.000 1.036 134 V CB -0.829 30.967 31.823 -0.044 0.000 0.654 134 V HN 0.483 nan 8.190 nan 0.000 0.451 135 A N -0.151 122.643 122.820 -0.042 0.000 1.969 135 A HA -0.213 4.116 4.320 0.015 0.000 0.218 135 A C 2.040 179.605 177.584 -0.032 0.000 1.169 135 A CA 1.871 53.889 52.037 -0.031 0.000 0.635 135 A CB -0.776 18.208 19.000 -0.027 0.000 0.810 135 A HN 0.687 nan 8.150 nan 0.000 0.445 136 N N -0.295 118.381 118.700 -0.040 0.000 2.223 136 N HA -0.109 4.639 4.740 0.015 0.000 0.185 136 N C 1.475 176.963 175.510 -0.038 0.000 1.016 136 N CA 1.276 54.303 53.050 -0.037 0.000 0.863 136 N CB -0.079 38.381 38.487 -0.045 0.000 0.983 136 N HN 0.317 nan 8.380 nan 0.000 0.429 137 V N 0.639 120.526 119.914 -0.044 0.000 2.446 137 V HA -0.125 4.004 4.120 0.015 0.000 0.244 137 V C 2.547 178.620 176.094 -0.035 0.000 1.039 137 V CA 1.913 64.186 62.300 -0.044 0.000 1.045 137 V CB -0.453 31.338 31.823 -0.053 0.000 0.681 137 V HN 0.507 nan 8.190 nan 0.000 0.459 138 T N -2.144 112.392 114.554 -0.029 0.000 3.014 138 T HA -0.029 4.330 4.350 0.015 0.000 0.263 138 T C 1.118 175.807 174.700 -0.018 0.000 1.078 138 T CA 0.221 62.308 62.100 -0.021 0.000 1.135 138 T CB -0.488 68.371 68.868 -0.016 0.000 0.895 138 T HN 0.343 nan 8.240 nan 0.000 0.480 139 N N 3.395 122.084 118.700 -0.019 0.000 2.365 139 N HA 0.031 4.780 4.740 0.015 0.000 0.265 139 N C -1.879 173.622 175.510 -0.015 0.000 1.288 139 N CA -1.306 51.735 53.050 -0.015 0.000 0.869 139 N CB 1.393 39.871 38.487 -0.015 0.000 1.071 139 N HN 0.092 nan 8.380 nan 0.000 0.480 140 P HA -0.039 nan 4.420 nan 0.000 0.220 140 P C 0.349 177.641 177.300 -0.013 0.000 1.148 140 P CA 1.052 64.144 63.100 -0.013 0.000 0.803 140 P CB 0.299 31.993 31.700 -0.010 0.000 0.782 141 N N -1.322 117.371 118.700 -0.011 0.000 2.336 141 N HA 0.049 4.798 4.740 0.015 0.000 0.189 141 N C 0.129 175.633 175.510 -0.011 0.000 1.113 141 N CA 0.344 53.388 53.050 -0.010 0.000 0.858 141 N CB -0.118 38.365 38.487 -0.007 0.000 0.970 141 N HN 0.067 nan 8.380 nan 0.000 0.471 142 S N 1.089 116.780 115.700 -0.014 0.000 2.549 142 S HA 0.060 4.539 4.470 0.015 0.000 0.286 142 S C 1.050 175.640 174.600 -0.017 0.000 1.314 142 S CA -0.268 57.923 58.200 -0.014 0.000 1.062 142 S CB 0.805 63.993 63.200 -0.020 0.000 0.865 142 S HN 0.392 nan 8.310 nan 0.000 0.498 143 T N 0.099 114.648 114.554 -0.009 0.000 2.766 143 T HA 0.200 4.559 4.350 0.015 0.000 0.295 143 T C 1.209 175.888 174.700 -0.034 0.000 1.024 143 T CA -0.581 61.511 62.100 -0.013 0.000 1.018 143 T CB 0.582 69.460 68.868 0.016 0.000 1.002 143 T HN 0.702 nan 8.240 nan 0.000 0.532 144 E N -0.160 119.992 120.200 -0.080 0.000 2.077 144 E HA -0.235 4.124 4.350 0.015 0.000 0.193 144 E C 1.727 178.252 176.600 -0.125 0.000 0.989 144 E CA 1.137 57.459 56.400 -0.130 0.000 0.800 144 E CB -0.201 29.375 29.700 -0.206 0.000 0.746 144 E HN 0.752 nan 8.360 nan 0.000 0.452 145 H N -0.051 118.988 119.070 -0.050 0.000 2.387 145 H HA -0.121 4.442 4.556 0.011 0.000 0.299 145 H C 2.103 177.391 175.328 -0.067 0.000 1.090 145 H CA 1.657 57.665 56.048 -0.066 0.000 1.332 145 H CB -0.232 29.485 29.762 -0.075 0.000 1.386 145 H HN 0.268 nan 8.280 nan 0.000 0.516 146 M N 1.394 121.034 119.600 0.066 0.000 2.086 146 M HA -0.126 4.363 4.480 0.015 0.000 0.261 146 M C 1.933 178.224 176.300 -0.015 0.000 1.067 146 M CA 1.707 57.015 55.300 0.014 0.000 1.116 146 M CB -0.095 32.507 32.600 0.004 0.000 1.348 146 M HN -0.041 nan 8.290 nan 0.000 0.407 147 K N -0.263 120.121 120.400 -0.026 0.000 2.026 147 K HA -0.142 4.187 4.320 0.015 0.000 0.208 147 K C 2.056 178.622 176.600 -0.055 0.000 1.048 147 K CA 1.814 58.074 56.287 -0.045 0.000 0.929 147 K CB -0.319 32.150 32.500 -0.051 0.000 0.713 147 K HN 0.507 nan 8.250 nan 0.000 0.439 148 E N 0.595 120.767 120.200 -0.047 0.000 2.023 148 E HA -0.174 4.184 4.350 0.015 0.000 0.196 148 E C 2.227 178.787 176.600 -0.067 0.000 1.003 148 E CA 1.439 57.809 56.400 -0.051 0.000 0.809 148 E CB -0.081 29.606 29.700 -0.022 0.000 0.755 148 E HN 0.159 nan 8.360 nan 0.000 0.449 149 S N 0.356 116.030 115.700 -0.043 0.000 2.378 149 S HA -0.259 4.220 4.470 0.015 0.000 0.229 149 S C 2.319 176.859 174.600 -0.100 0.000 1.052 149 S CA 2.175 60.338 58.200 -0.061 0.000 1.084 149 S CB -0.739 62.436 63.200 -0.041 0.000 0.950 149 S HN 0.564 nan 8.310 nan 0.000 0.440 150 T N 0.795 115.295 114.554 -0.090 0.000 2.904 150 T HA 0.122 4.481 4.350 0.015 0.000 0.267 150 T C 1.745 176.357 174.700 -0.147 0.000 1.059 150 T CA 0.660 62.693 62.100 -0.112 0.000 1.137 150 T CB -0.473 68.341 68.868 -0.090 0.000 0.879 150 T HN 0.283 nan 8.240 nan 0.000 0.467 151 L N 0.364 121.504 121.223 -0.139 0.000 2.046 151 L HA -0.025 4.324 4.340 0.015 0.000 0.208 151 L C 3.025 179.750 176.870 -0.240 0.000 1.077 151 L CA 1.762 56.510 54.840 -0.153 0.000 0.747 151 L CB -0.516 41.472 42.059 -0.118 0.000 0.896 151 L HN 0.369 nan 8.230 nan 0.000 0.432 152 E N 0.035 120.052 120.200 -0.305 0.000 2.058 152 E HA -0.264 4.094 4.350 0.015 0.000 0.194 152 E C 2.296 178.365 176.600 -0.886 0.000 0.997 152 E CA 1.314 57.351 56.400 -0.605 0.000 0.801 152 E CB -0.202 29.192 29.700 -0.511 0.000 0.746 152 E HN 0.509 nan 8.360 nan 0.000 0.450 153 A N 1.117 123.643 122.820 -0.490 0.000 1.883 153 A HA -0.207 4.122 4.320 0.015 0.000 0.217 153 A C 2.190 179.643 177.584 -0.219 0.000 1.186 153 A CA 1.312 53.176 52.037 -0.288 0.000 0.624 153 A CB -0.692 18.220 19.000 -0.146 0.000 0.822 153 A HN 0.168 nan 8.150 nan 0.000 0.444 154 I N -0.382 120.061 120.570 -0.211 0.000 2.163 154 I HA -0.230 3.949 4.170 0.015 0.000 0.243 154 I C 2.726 178.752 176.117 -0.151 0.000 1.085 154 I CA 1.239 62.440 61.300 -0.165 0.000 1.347 154 I CB -0.715 37.203 38.000 -0.136 0.000 1.044 154 I HN 0.411 nan 8.210 nan 0.000 0.408 155 G N 0.082 108.776 108.800 -0.176 0.000 2.418 155 G HA2 -0.252 3.717 3.960 0.015 0.000 0.217 155 G HA3 -0.252 3.717 3.960 0.015 0.000 0.217 155 G C 1.465 176.380 174.900 0.025 0.000 1.158 155 G CA 0.590 45.634 45.100 -0.092 0.000 0.771 155 G HN 0.221 nan 8.290 nan 0.000 0.545 156 Y N 0.745 121.004 120.300 -0.068 0.000 2.181 156 Y HA 0.017 4.573 4.550 0.011 0.000 0.288 156 Y C 2.783 178.622 175.900 -0.101 0.000 1.146 156 Y CA -0.145 57.915 58.100 -0.067 0.000 1.164 156 Y CB -0.927 37.502 38.460 -0.050 0.000 0.982 156 Y HN 0.142 nan 8.280 nan 0.000 0.515 157 I N -0.981 119.604 120.570 0.025 0.000 2.127 157 I HA -0.380 3.799 4.170 0.015 0.000 0.241 157 I C 2.360 178.345 176.117 -0.220 0.000 1.075 157 I CA 1.527 62.771 61.300 -0.094 0.000 1.334 157 I CB -0.629 37.281 38.000 -0.149 0.000 1.040 157 I HN 0.199 nan 8.210 nan 0.000 0.405 158 C N -0.101 119.008 119.300 -0.318 0.000 2.422 158 C HA -0.177 4.291 4.460 0.015 0.000 0.279 158 C C 2.810 177.661 174.990 -0.231 0.000 1.305 158 C CA 0.910 59.582 59.018 -0.577 0.000 1.757 158 C CB -1.168 26.304 27.740 -0.446 0.000 1.962 158 C HN 0.563 nan 8.230 nan 0.000 0.499 159 Q N 0.424 120.185 119.800 -0.064 0.000 2.187 159 Q HA -0.138 4.211 4.340 0.015 0.000 0.199 159 Q C 1.178 177.174 176.000 -0.006 0.000 0.957 159 Q CA 1.430 57.240 55.803 0.012 0.000 0.857 159 Q CB 0.037 28.809 28.738 0.056 0.000 0.929 159 Q HN 0.599 nan 8.270 nan 0.000 0.453 160 D N 0.276 120.658 120.400 -0.031 0.000 2.324 160 D HA 0.067 4.716 4.640 0.015 0.000 0.212 160 D C 0.549 176.834 176.300 -0.025 0.000 0.984 160 D CA 0.159 54.143 54.000 -0.026 0.000 0.885 160 D CB 0.105 40.889 40.800 -0.026 0.000 0.996 160 D HN 0.303 nan 8.370 nan 0.000 0.505 161 I N 0.114 120.650 120.570 -0.056 0.000 2.764 161 I HA 0.227 4.406 4.170 0.015 0.000 0.294 161 I C 0.254 176.386 176.117 0.024 0.000 1.045 161 I CA -1.536 59.749 61.300 -0.025 0.000 1.340 161 I CB 0.221 38.190 38.000 -0.050 0.000 1.436 161 I HN -0.300 nan 8.210 nan 0.000 0.567 162 D N 4.653 125.086 120.400 0.054 0.000 2.450 162 D HA 0.147 4.796 4.640 0.015 0.000 0.247 162 D C -1.813 174.578 176.300 0.151 0.000 1.162 162 D CA -1.019 53.034 54.000 0.088 0.000 0.879 162 D CB 0.940 41.784 40.800 0.073 0.000 1.163 162 D HN 0.351 nan 8.370 nan 0.000 0.472 163 P HA -0.248 nan 4.420 nan 0.000 0.216 163 P C 1.036 178.508 177.300 0.287 0.000 1.167 163 P CA 1.310 64.650 63.100 0.400 0.000 0.914 163 P CB 0.053 31.904 31.700 0.252 0.000 0.793 164 E N -0.701 119.594 120.200 0.157 0.000 2.233 164 E HA -0.284 4.075 4.350 0.015 0.000 0.210 164 E C 1.859 178.531 176.600 0.119 0.000 1.046 164 E CA 1.355 57.821 56.400 0.110 0.000 0.844 164 E CB -0.466 29.282 29.700 0.080 0.000 0.741 164 E HN 0.407 nan 8.360 nan 0.000 0.465 165 Q N -0.587 119.292 119.800 0.132 0.000 2.435 165 Q HA -0.022 4.327 4.340 0.015 0.000 0.207 165 Q C 1.706 177.785 176.000 0.132 0.000 0.956 165 Q CA 0.504 56.375 55.803 0.112 0.000 0.917 165 Q CB 0.137 28.928 28.738 0.089 0.000 0.997 165 Q HN 0.184 nan 8.270 nan 0.000 0.497 166 L N -0.099 121.254 121.223 0.217 0.000 2.966 166 L HA 0.174 4.523 4.340 0.015 0.000 0.262 166 L C 1.483 178.547 176.870 0.324 0.000 1.165 166 L CA 0.348 55.336 54.840 0.247 0.000 0.978 166 L CB 0.342 42.504 42.059 0.172 0.000 1.337 166 L HN -0.140 nan 8.230 nan 0.000 0.563 167 Q N 0.534 120.467 119.800 0.220 0.000 2.135 167 Q HA -0.256 4.093 4.340 0.015 0.000 0.204 167 Q C 1.314 177.349 176.000 0.060 0.000 0.981 167 Q CA 1.948 57.792 55.803 0.069 0.000 0.856 167 Q CB -0.323 28.417 28.738 0.003 0.000 0.902 167 Q HN 0.856 nan 8.270 nan 0.000 0.425 168 D N -0.422 120.021 120.400 0.071 0.000 2.389 168 D HA -0.160 4.489 4.640 0.015 0.000 0.221 168 D C 0.705 177.036 176.300 0.050 0.000 0.974 168 D CA 1.062 55.092 54.000 0.050 0.000 0.923 168 D CB 0.015 40.844 40.800 0.048 0.000 0.892 168 D HN 0.110 nan 8.370 nan 0.000 0.518 169 K N -0.597 119.850 120.400 0.078 0.000 2.589 169 K HA 0.107 4.436 4.320 0.015 0.000 0.198 169 K C 1.346 178.005 176.600 0.098 0.000 1.114 169 K CA 0.407 56.736 56.287 0.070 0.000 1.070 169 K CB 0.909 33.444 32.500 0.057 0.000 0.860 169 K HN 0.154 nan 8.250 nan 0.000 0.536 170 S N 0.924 116.685 115.700 0.101 0.000 2.359 170 S HA -0.221 4.258 4.470 0.015 0.000 0.224 170 S C 1.565 176.193 174.600 0.048 0.000 1.035 170 S CA 1.429 59.686 58.200 0.095 0.000 1.018 170 S CB -0.446 62.692 63.200 -0.104 0.000 0.876 170 S HN 0.342 nan 8.310 nan 0.000 0.448 171 N N 1.815 120.523 118.700 0.014 0.000 2.149 171 N HA -0.147 4.601 4.740 0.015 0.000 0.188 171 N C 1.873 177.395 175.510 0.020 0.000 1.019 171 N CA 1.625 54.681 53.050 0.009 0.000 0.857 171 N CB -0.200 38.289 38.487 0.004 0.000 0.997 171 N HN 0.712 nan 8.380 nan 0.000 0.426 172 E N 0.686 120.901 120.200 0.024 0.000 2.152 172 E HA -0.073 4.286 4.350 0.015 0.000 0.192 172 E C 1.836 178.444 176.600 0.013 0.000 0.983 172 E CA 0.615 57.024 56.400 0.016 0.000 0.818 172 E CB -0.007 29.700 29.700 0.010 0.000 0.758 172 E HN 0.425 nan 8.360 nan 0.000 0.467 173 I N 1.235 121.826 120.570 0.035 0.000 2.233 173 I HA -0.235 3.944 4.170 0.015 0.000 0.243 173 I C 2.475 178.603 176.117 0.018 0.000 1.093 173 I CA 0.878 62.199 61.300 0.035 0.000 1.380 173 I CB -0.142 37.922 38.000 0.107 0.000 1.067 173 I HN 0.091 nan 8.210 nan 0.000 0.413 174 L N 0.207 121.444 121.223 0.024 0.000 2.042 174 L HA -0.249 4.100 4.340 0.015 0.000 0.210 174 L C 2.635 179.467 176.870 -0.063 0.000 1.076 174 L CA 1.646 56.471 54.840 -0.025 0.000 0.749 174 L CB -0.605 41.430 42.059 -0.039 0.000 0.893 174 L HN 0.289 nan 8.230 nan 0.000 0.432 175 T N -0.482 114.058 114.554 -0.024 0.000 2.746 175 T HA -0.194 4.165 4.350 0.015 0.000 0.267 175 T C 1.885 176.562 174.700 -0.039 0.000 1.039 175 T CA 1.331 63.423 62.100 -0.013 0.000 1.142 175 T CB -0.183 68.703 68.868 0.030 0.000 0.866 175 T HN 0.491 nan 8.240 nan 0.000 0.444 176 A N 1.008 123.805 122.820 -0.037 0.000 1.898 176 A HA 0.011 4.340 4.320 0.015 0.000 0.216 176 A C 2.271 179.814 177.584 -0.068 0.000 1.181 176 A CA 1.101 53.110 52.037 -0.047 0.000 0.620 176 A CB -0.705 18.266 19.000 -0.048 0.000 0.819 176 A HN 0.528 nan 8.150 nan 0.000 0.442 177 I N -0.414 120.110 120.570 -0.075 0.000 2.226 177 I HA -0.264 3.915 4.170 0.015 0.000 0.245 177 I C 2.279 178.321 176.117 -0.125 0.000 1.100 177 I CA 1.387 62.633 61.300 -0.090 0.000 1.374 177 I CB -0.337 37.618 38.000 -0.074 0.000 1.057 177 I HN 0.300 nan 8.210 nan 0.000 0.413 178 I N 0.235 120.698 120.570 -0.178 0.000 2.252 178 I HA -0.299 3.880 4.170 0.015 0.000 0.245 178 I C 2.667 178.687 176.117 -0.162 0.000 1.102 178 I CA 1.153 62.297 61.300 -0.259 0.000 1.385 178 I CB -0.280 37.417 38.000 -0.505 0.000 1.064 178 I HN 0.259 nan 8.210 nan 0.000 0.414 179 Q N 1.251 120.990 119.800 -0.102 0.000 2.096 179 Q HA -0.177 4.172 4.340 0.015 0.000 0.204 179 Q C 2.125 178.089 176.000 -0.060 0.000 0.982 179 Q CA 2.249 58.019 55.803 -0.055 0.000 0.850 179 Q CB -0.584 28.134 28.738 -0.034 0.000 0.901 179 Q HN 0.483 nan 8.270 nan 0.000 0.422 180 G N -0.548 108.210 108.800 -0.070 0.000 2.471 180 G HA2 -0.160 3.809 3.960 0.015 0.000 0.219 180 G HA3 -0.160 3.809 3.960 0.015 0.000 0.219 180 G C 1.273 176.131 174.900 -0.070 0.000 1.125 180 G CA 0.731 45.791 45.100 -0.067 0.000 0.775 180 G HN 0.341 nan 8.290 nan 0.000 0.548 181 M N 0.280 119.829 119.600 -0.086 0.000 2.394 181 M HA 0.148 4.637 4.480 0.015 0.000 0.266 181 M C 1.401 177.655 176.300 -0.076 0.000 1.098 181 M CA -0.031 55.217 55.300 -0.086 0.000 1.149 181 M CB 0.123 32.656 32.600 -0.113 0.000 1.369 181 M HN 0.176 nan 8.290 nan 0.000 0.450 182 R N 1.413 121.867 120.500 -0.076 0.000 2.697 182 R HA -0.064 4.285 4.340 0.015 0.000 0.265 182 R C 0.743 177.025 176.300 -0.032 0.000 1.009 182 R CA 0.323 56.394 56.100 -0.048 0.000 1.099 182 R CB 0.379 30.666 30.300 -0.023 0.000 0.965 182 R HN 0.135 nan 8.270 nan 0.000 0.428 183 K N 1.686 122.074 120.400 -0.021 0.000 2.052 183 K HA -0.312 4.016 4.320 0.015 0.000 0.215 183 K C 1.781 178.372 176.600 -0.015 0.000 1.053 183 K CA 2.602 58.879 56.287 -0.016 0.000 0.934 183 K CB -0.143 32.353 32.500 -0.007 0.000 0.717 183 K HN 0.865 nan 8.250 nan 0.000 0.450 184 E N 0.670 120.866 120.200 -0.008 0.000 2.267 184 E HA -0.211 4.147 4.350 0.015 0.000 0.197 184 E C 0.362 176.953 176.600 -0.016 0.000 0.998 184 E CA 0.800 57.195 56.400 -0.009 0.000 0.830 184 E CB -0.215 29.483 29.700 -0.002 0.000 0.751 184 E HN 0.232 nan 8.360 nan 0.000 0.491 185 E N 2.798 122.985 120.200 -0.022 0.000 2.415 185 E HA -0.030 4.329 4.350 0.015 0.000 0.260 185 E C -1.411 175.172 176.600 -0.029 0.000 1.016 185 E CA -1.679 54.704 56.400 -0.028 0.000 0.924 185 E CB 0.965 30.643 29.700 -0.036 0.000 0.961 185 E HN -0.007 nan 8.360 nan 0.000 0.459 186 P HA -0.107 nan 4.420 nan 0.000 0.216 186 P C 0.138 177.416 177.300 -0.036 0.000 1.153 186 P CA 0.559 63.641 63.100 -0.030 0.000 0.844 186 P CB 0.266 31.949 31.700 -0.029 0.000 0.787 187 S N 0.289 115.962 115.700 -0.045 0.000 2.499 187 S HA 0.168 4.647 4.470 0.015 0.000 0.275 187 S C 1.255 175.826 174.600 -0.048 0.000 1.257 187 S CA -0.670 57.499 58.200 -0.053 0.000 1.050 187 S CB -0.234 62.923 63.200 -0.072 0.000 0.937 187 S HN -0.053 nan 8.310 nan 0.000 0.490 188 N N 4.678 123.352 118.700 -0.043 0.000 2.331 188 N HA -0.064 4.685 4.740 0.015 0.000 0.180 188 N C 1.122 176.608 175.510 -0.039 0.000 1.019 188 N CA 0.675 53.703 53.050 -0.037 0.000 0.881 188 N CB -0.268 38.201 38.487 -0.029 0.000 0.972 188 N HN 0.615 nan 8.380 nan 0.000 0.435 189 N N 0.790 119.462 118.700 -0.047 0.000 2.188 189 N HA -0.067 4.682 4.740 0.015 0.000 0.184 189 N C 1.846 177.326 175.510 -0.050 0.000 1.018 189 N CA 0.604 53.626 53.050 -0.047 0.000 0.858 189 N CB -0.164 38.284 38.487 -0.065 0.000 0.989 189 N HN 0.050 nan 8.380 nan 0.000 0.426 190 V N 1.925 121.803 119.914 -0.060 0.000 2.323 190 V HA -0.149 3.980 4.120 0.015 0.000 0.244 190 V C 2.275 178.336 176.094 -0.055 0.000 1.041 190 V CA 1.357 63.621 62.300 -0.060 0.000 1.025 190 V CB -0.331 31.455 31.823 -0.063 0.000 0.656 190 V HN 0.248 nan 8.190 nan 0.000 0.451 191 K N -0.294 120.076 120.400 -0.050 0.000 2.103 191 K HA -0.150 4.178 4.320 0.015 0.000 0.207 191 K C 2.170 178.744 176.600 -0.044 0.000 1.048 191 K CA 1.350 57.608 56.287 -0.048 0.000 0.930 191 K CB -0.295 32.180 32.500 -0.043 0.000 0.716 191 K HN 0.344 nan 8.250 nan 0.000 0.444 192 L N 0.516 121.717 121.223 -0.037 0.000 2.005 192 L HA -0.178 4.171 4.340 0.015 0.000 0.207 192 L C 2.447 179.298 176.870 -0.031 0.000 1.072 192 L CA 1.321 56.145 54.840 -0.027 0.000 0.744 192 L CB -0.498 41.550 42.059 -0.018 0.000 0.895 192 L HN 0.174 nan 8.230 nan 0.000 0.433 193 A N -0.213 122.583 122.820 -0.040 0.000 1.908 193 A HA -0.236 4.093 4.320 0.015 0.000 0.218 193 A C 2.401 179.944 177.584 -0.067 0.000 1.181 193 A CA 1.922 53.926 52.037 -0.055 0.000 0.627 193 A CB -0.773 18.188 19.000 -0.067 0.000 0.818 193 A HN 0.562 nan 8.150 nan 0.000 0.445 194 A N -1.214 121.567 122.820 -0.065 0.000 1.898 194 A HA -0.051 4.278 4.320 0.015 0.000 0.216 194 A C 2.288 179.838 177.584 -0.057 0.000 1.181 194 A CA 2.183 54.179 52.037 -0.069 0.000 0.620 194 A CB -1.218 17.739 19.000 -0.073 0.000 0.819 194 A HN 0.431 nan 8.150 nan 0.000 0.442 195 T N 0.245 114.771 114.554 -0.048 0.000 2.833 195 T HA -0.124 4.235 4.350 0.015 0.000 0.269 195 T C 1.698 176.387 174.700 -0.017 0.000 1.054 195 T CA 1.652 63.730 62.100 -0.036 0.000 1.135 195 T CB -0.466 68.382 68.868 -0.032 0.000 0.869 195 T HN 0.662 nan 8.240 nan 0.000 0.466 196 N N 0.714 119.404 118.700 -0.016 0.000 2.216 196 N HA 0.051 4.800 4.740 0.015 0.000 0.183 196 N C 2.225 177.737 175.510 0.003 0.000 1.017 196 N CA 0.736 53.788 53.050 0.004 0.000 0.861 196 N CB -0.133 38.359 38.487 0.009 0.000 0.986 196 N HN 0.333 nan 8.380 nan 0.000 0.428 197 A N 1.133 123.933 122.820 -0.032 0.000 1.902 197 A HA -0.128 4.201 4.320 0.015 0.000 0.217 197 A C 2.099 179.682 177.584 -0.002 0.000 1.181 197 A CA 1.002 53.013 52.037 -0.044 0.000 0.623 197 A CB -0.659 18.288 19.000 -0.088 0.000 0.818 197 A HN 0.263 nan 8.150 nan 0.000 0.443 198 L N -0.773 120.448 121.223 -0.003 0.000 2.017 198 L HA -0.112 4.237 4.340 0.015 0.000 0.208 198 L C 2.249 179.154 176.870 0.059 0.000 1.073 198 L CA 2.061 56.915 54.840 0.023 0.000 0.745 198 L CB -0.610 41.447 42.059 -0.004 0.000 0.894 198 L HN 0.349 nan 8.230 nan 0.000 0.432 199 L N 0.093 121.343 121.223 0.046 0.000 2.042 199 L HA -0.212 4.137 4.340 0.015 0.000 0.210 199 L C 2.126 179.036 176.870 0.067 0.000 1.076 199 L CA 1.788 56.662 54.840 0.056 0.000 0.749 199 L CB -0.976 41.108 42.059 0.041 0.000 0.893 199 L HN 0.392 nan 8.230 nan 0.000 0.432 200 N N -1.018 117.724 118.700 0.069 0.000 2.396 200 N HA -0.068 4.681 4.740 0.015 0.000 0.180 200 N C 1.524 177.091 175.510 0.094 0.000 1.028 200 N CA 1.236 54.336 53.050 0.083 0.000 0.893 200 N CB -0.065 38.489 38.487 0.113 0.000 0.967 200 N HN 0.350 nan 8.380 nan 0.000 0.440 201 S N 0.254 116.020 115.700 0.110 0.000 2.540 201 S HA 0.274 4.752 4.470 0.015 0.000 0.218 201 S C 1.864 176.609 174.600 0.241 0.000 0.977 201 S CA -0.349 57.959 58.200 0.180 0.000 0.918 201 S CB 0.465 63.771 63.200 0.177 0.000 0.806 201 S HN 0.198 nan 8.310 nan 0.000 0.496 202 L N 1.734 123.070 121.223 0.188 0.000 2.013 202 L HA -0.197 4.152 4.340 0.015 0.000 0.212 202 L C 2.418 179.434 176.870 0.243 0.000 1.073 202 L CA 1.528 56.506 54.840 0.230 0.000 0.753 202 L CB -0.532 41.627 42.059 0.167 0.000 0.890 202 L HN 0.405 nan 8.230 nan 0.000 0.432 203 E N -0.672 119.626 120.200 0.164 0.000 2.150 203 E HA -0.240 4.119 4.350 0.015 0.000 0.193 203 E C 1.987 178.712 176.600 0.208 0.000 0.985 203 E CA 1.069 57.548 56.400 0.132 0.000 0.814 203 E CB -0.156 29.587 29.700 0.071 0.000 0.752 203 E HN 0.416 nan 8.360 nan 0.000 0.466 204 F N 2.120 122.126 119.950 0.095 0.000 2.325 204 F HA -0.091 4.445 4.527 0.015 0.000 0.299 204 F C 2.135 178.001 175.800 0.109 0.000 1.090 204 F CA 1.583 59.634 58.000 0.085 0.000 1.392 204 F CB -0.142 38.895 39.000 0.062 0.000 1.053 204 F HN -0.133 nan 8.300 nan 0.000 0.521 205 T N -2.285 112.283 114.554 0.024 0.000 3.272 205 T HA 0.041 4.400 4.350 0.015 0.000 0.250 205 T C 1.743 176.481 174.700 0.065 0.000 1.082 205 T CA 0.112 62.177 62.100 -0.057 0.000 0.968 205 T CB -0.493 68.441 68.868 0.110 0.000 1.015 205 T HN 0.389 nan 8.240 nan 0.000 0.563 206 K N 1.391 121.861 120.400 0.117 0.000 2.074 206 K HA -0.137 4.192 4.320 0.015 0.000 0.209 206 K C 2.453 179.103 176.600 0.082 0.000 1.048 206 K CA 1.496 57.912 56.287 0.216 0.000 0.926 206 K CB -0.671 31.953 32.500 0.206 0.000 0.713 206 K HN 0.454 nan 8.250 nan 0.000 0.444 207 A N 1.252 124.057 122.820 -0.025 0.000 1.902 207 A HA -0.202 4.126 4.320 0.015 0.000 0.217 207 A C 1.691 179.234 177.584 -0.069 0.000 1.181 207 A CA 2.018 54.028 52.037 -0.045 0.000 0.623 207 A CB -0.729 18.215 19.000 -0.094 0.000 0.818 207 A HN 0.527 nan 8.150 nan 0.000 0.443 208 N N -1.063 117.572 118.700 -0.109 0.000 2.188 208 N HA -0.070 4.679 4.740 0.015 0.000 0.184 208 N C 1.188 176.560 175.510 -0.231 0.000 1.018 208 N CA 1.241 54.200 53.050 -0.152 0.000 0.858 208 N CB -0.439 37.949 38.487 -0.165 0.000 0.989 208 N HN 0.458 nan 8.380 nan 0.000 0.426 209 F N 1.327 121.056 119.950 -0.369 0.000 2.333 209 F HA -0.099 4.437 4.527 0.014 0.000 0.300 209 F C 1.443 176.865 175.800 -0.631 0.000 1.083 209 F CA 0.995 58.625 58.000 -0.617 0.000 1.395 209 F CB 0.075 38.423 39.000 -1.088 0.000 1.056 209 F HN 0.061 nan 8.300 nan 0.000 0.529 210 D N -0.436 119.860 120.400 -0.173 0.000 2.317 210 D HA -0.041 4.608 4.640 0.015 0.000 0.211 210 D C 0.579 176.824 176.300 -0.091 0.000 0.966 210 D CA 0.713 54.665 54.000 -0.080 0.000 0.876 210 D CB -0.059 40.775 40.800 0.057 0.000 0.927 210 D HN 0.085 nan 8.370 nan 0.000 0.519 211 K N 1.497 121.817 120.400 -0.134 0.000 2.250 211 K HA 0.091 4.420 4.320 0.015 0.000 0.280 211 K C 0.930 177.456 176.600 -0.123 0.000 1.098 211 K CA -0.148 56.081 56.287 -0.098 0.000 0.916 211 K CB 1.241 33.688 32.500 -0.088 0.000 1.209 211 K HN -0.042 nan 8.250 nan 0.000 0.461 212 E N 1.983 122.142 120.200 -0.068 0.000 2.086 212 E HA -0.344 4.015 4.350 0.015 0.000 0.205 212 E C 1.305 177.895 176.600 -0.018 0.000 1.027 212 E CA 2.386 58.766 56.400 -0.032 0.000 0.830 212 E CB 0.136 29.845 29.700 0.014 0.000 0.751 212 E HN 0.633 nan 8.360 nan 0.000 0.456 213 S N 0.295 115.974 115.700 -0.034 0.000 2.365 213 S HA -0.260 4.218 4.470 0.015 0.000 0.225 213 S C 1.834 176.435 174.600 0.002 0.000 1.039 213 S CA 1.681 59.858 58.200 -0.037 0.000 1.033 213 S CB -0.533 62.627 63.200 -0.066 0.000 0.887 213 S HN 0.402 nan 8.310 nan 0.000 0.447 214 E N 0.995 121.171 120.200 -0.041 0.000 2.107 214 E HA -0.062 4.297 4.350 0.015 0.000 0.191 214 E C 2.376 178.880 176.600 -0.160 0.000 0.982 214 E CA 0.704 57.078 56.400 -0.044 0.000 0.809 214 E CB -0.195 29.445 29.700 -0.100 0.000 0.756 214 E HN 0.583 nan 8.360 nan 0.000 0.459 215 R N 0.691 121.027 120.500 -0.275 0.000 2.081 215 R HA -0.195 4.154 4.340 0.015 0.000 0.235 215 R C 2.587 178.723 176.300 -0.274 0.000 1.131 215 R CA 1.512 57.305 56.100 -0.512 0.000 0.960 215 R CB -0.269 29.762 30.300 -0.449 0.000 0.856 215 R HN 0.278 nan 8.270 nan 0.000 0.436 216 H N -0.381 118.641 119.070 -0.081 0.000 2.353 216 H HA -0.186 4.379 4.556 0.015 0.000 0.300 216 H C 1.693 177.050 175.328 0.047 0.000 1.090 216 H CA 1.757 57.837 56.048 0.053 0.000 1.327 216 H CB -0.253 29.564 29.762 0.092 0.000 1.383 216 H HN 0.217 nan 8.280 nan 0.000 0.508 217 F N 1.454 121.401 119.950 -0.006 0.000 2.186 217 F HA -0.090 4.447 4.527 0.016 0.000 0.299 217 F C 2.553 178.236 175.800 -0.195 0.000 1.090 217 F CA 0.717 58.684 58.000 -0.056 0.000 1.307 217 F CB -0.762 38.219 39.000 -0.031 0.000 1.019 217 F HN 0.119 nan 8.300 nan 0.000 0.489 218 I N -0.716 119.717 120.570 -0.227 0.000 2.202 218 I HA -0.339 3.840 4.170 0.015 0.000 0.242 218 I C 2.319 178.243 176.117 -0.322 0.000 1.091 218 I CA 0.926 62.010 61.300 -0.359 0.000 1.368 218 I CB -0.439 37.275 38.000 -0.477 0.000 1.058 218 I HN 0.020 nan 8.210 nan 0.000 0.410 219 M N -0.049 119.308 119.600 -0.404 0.000 2.213 219 M HA -0.186 4.303 4.480 0.015 0.000 0.263 219 M C 2.228 178.347 176.300 -0.301 0.000 1.062 219 M CA 1.463 56.506 55.300 -0.428 0.000 1.105 219 M CB -1.266 30.836 32.600 -0.830 0.000 1.385 219 M HN 0.276 nan 8.290 nan 0.000 0.417 220 Q N 0.568 120.204 119.800 -0.274 0.000 1.985 220 Q HA -0.144 4.205 4.340 0.015 0.000 0.207 220 Q C 2.262 178.195 176.000 -0.112 0.000 0.996 220 Q CA 1.853 57.564 55.803 -0.153 0.000 0.851 220 Q CB -0.974 27.796 28.738 0.054 0.000 0.921 220 Q HN 0.361 nan 8.270 nan 0.000 0.418 221 V N 0.136 119.955 119.914 -0.159 0.000 2.515 221 V HA -0.169 3.960 4.120 0.015 0.000 0.250 221 V C 2.367 178.380 176.094 -0.135 0.000 1.058 221 V CA 1.470 63.671 62.300 -0.165 0.000 1.064 221 V CB -0.195 31.462 31.823 -0.278 0.000 0.675 221 V HN 0.235 nan 8.190 nan 0.000 0.461 222 V N -0.824 119.003 119.914 -0.145 0.000 2.270 222 V HA -0.269 3.860 4.120 0.015 0.000 0.245 222 V C 2.595 178.629 176.094 -0.099 0.000 1.043 222 V CA 2.332 64.566 62.300 -0.110 0.000 1.014 222 V CB -0.899 30.864 31.823 -0.101 0.000 0.645 222 V HN 0.689 nan 8.190 nan 0.000 0.447 223 C N -0.082 119.151 119.300 -0.112 0.000 2.413 223 C HA -0.192 4.276 4.460 0.015 0.000 0.276 223 C C 2.783 177.729 174.990 -0.075 0.000 1.248 223 C CA 1.506 60.465 59.018 -0.098 0.000 1.742 223 C CB -0.972 26.712 27.740 -0.093 0.000 2.017 223 C HN 0.723 nan 8.230 nan 0.000 0.481 224 E N 1.056 121.216 120.200 -0.067 0.000 2.077 224 E HA -0.179 4.180 4.350 0.015 0.000 0.193 224 E C 2.198 178.768 176.600 -0.050 0.000 0.989 224 E CA 1.320 57.691 56.400 -0.048 0.000 0.800 224 E CB -0.204 29.472 29.700 -0.039 0.000 0.746 224 E HN 0.583 nan 8.360 nan 0.000 0.452 225 A N 0.706 123.490 122.820 -0.060 0.000 2.019 225 A HA -0.165 4.164 4.320 0.015 0.000 0.219 225 A C 2.360 179.914 177.584 -0.050 0.000 1.164 225 A CA 2.015 54.020 52.037 -0.054 0.000 0.644 225 A CB -1.082 17.882 19.000 -0.060 0.000 0.805 225 A HN 0.523 nan 8.150 nan 0.000 0.449 226 T N -3.376 111.143 114.554 -0.059 0.000 3.098 226 T HA -0.051 4.308 4.350 0.015 0.000 0.266 226 T C 1.312 175.981 174.700 -0.051 0.000 1.145 226 T CA 1.257 63.321 62.100 -0.060 0.000 1.092 226 T CB -0.122 68.696 68.868 -0.083 0.000 0.908 226 T HN 0.387 nan 8.240 nan 0.000 0.526 227 Q N -0.064 119.709 119.800 -0.045 0.000 2.282 227 Q HA 0.278 4.627 4.340 0.015 0.000 0.206 227 Q C 0.956 176.938 176.000 -0.030 0.000 0.878 227 Q CA -0.210 55.571 55.803 -0.036 0.000 0.944 227 Q CB -0.293 28.426 28.738 -0.032 0.000 1.100 227 Q HN 0.652 nan 8.270 nan 0.000 0.509 228 C N 2.681 121.963 119.300 -0.031 0.000 2.642 228 C HA 0.082 4.551 4.460 0.015 0.000 0.420 228 C C -0.835 174.140 174.990 -0.023 0.000 1.349 228 C CA -1.094 57.908 59.018 -0.027 0.000 1.821 228 C CB 0.463 28.186 27.740 -0.029 0.000 2.637 228 C HN 0.241 nan 8.230 nan 0.000 0.605 229 P HA -0.090 nan 4.420 nan 0.000 0.216 229 P C -0.058 177.232 177.300 -0.017 0.000 1.150 229 P CA 1.239 64.329 63.100 -0.017 0.000 0.837 229 P CB -0.088 31.602 31.700 -0.016 0.000 0.786 230 D N -1.528 118.861 120.400 -0.018 0.000 2.382 230 D HA -0.004 4.645 4.640 0.015 0.000 0.259 230 D C 1.084 177.376 176.300 -0.014 0.000 1.224 230 D CA 0.397 54.388 54.000 -0.015 0.000 0.894 230 D CB 0.375 41.164 40.800 -0.017 0.000 1.127 230 D HN -0.077 nan 8.370 nan 0.000 0.487 231 T N 3.580 118.128 114.554 -0.011 0.000 2.699 231 T HA -0.198 4.161 4.350 0.015 0.000 0.268 231 T C 1.855 176.552 174.700 -0.006 0.000 1.036 231 T CA 1.108 63.203 62.100 -0.009 0.000 1.147 231 T CB -0.038 68.826 68.868 -0.005 0.000 0.862 231 T HN 0.440 nan 8.240 nan 0.000 0.446 232 R N 0.235 120.733 120.500 -0.003 0.000 2.096 232 R HA -0.028 4.321 4.340 0.015 0.000 0.235 232 R C 2.502 178.799 176.300 -0.005 0.000 1.127 232 R CA 0.981 57.081 56.100 0.000 0.000 0.968 232 R CB -0.653 29.648 30.300 0.002 0.000 0.861 232 R HN 0.266 nan 8.270 nan 0.000 0.440 233 V N 1.057 120.964 119.914 -0.012 0.000 2.358 233 V HA -0.230 3.899 4.120 0.015 0.000 0.246 233 V C 2.315 178.397 176.094 -0.020 0.000 1.047 233 V CA 1.639 63.928 62.300 -0.018 0.000 1.035 233 V CB -0.464 31.344 31.823 -0.025 0.000 0.658 233 V HN 0.304 nan 8.190 nan 0.000 0.452 234 R N -0.343 120.145 120.500 -0.020 0.000 2.080 234 R HA -0.148 4.201 4.340 0.015 0.000 0.236 234 R C 2.269 178.558 176.300 -0.018 0.000 1.137 234 R CA 1.667 57.752 56.100 -0.024 0.000 0.943 234 R CB -0.778 29.508 30.300 -0.024 0.000 0.846 234 R HN 0.386 nan 8.270 nan 0.000 0.431 235 V N 1.217 121.127 119.914 -0.007 0.000 2.287 235 V HA -0.290 3.839 4.120 0.015 0.000 0.248 235 V C 2.488 178.587 176.094 0.009 0.000 1.053 235 V CA 2.090 64.394 62.300 0.006 0.000 1.027 235 V CB -0.803 31.029 31.823 0.015 0.000 0.646 235 V HN 0.466 nan 8.190 nan 0.000 0.447 236 A N -0.286 122.537 122.820 0.005 0.000 1.933 236 A HA -0.090 4.239 4.320 0.015 0.000 0.218 236 A C 2.395 179.980 177.584 0.001 0.000 1.175 236 A CA 2.063 54.104 52.037 0.007 0.000 0.628 236 A CB -0.695 18.306 19.000 0.002 0.000 0.814 236 A HN 0.585 nan 8.150 nan 0.000 0.444 237 A N -0.304 122.508 122.820 -0.013 0.000 1.898 237 A HA 0.021 4.350 4.320 0.015 0.000 0.216 237 A C 2.141 179.712 177.584 -0.021 0.000 1.181 237 A CA 1.364 53.386 52.037 -0.025 0.000 0.620 237 A CB -0.557 18.419 19.000 -0.041 0.000 0.819 237 A HN 0.456 nan 8.150 nan 0.000 0.442 238 L N -0.746 120.465 121.223 -0.020 0.000 2.083 238 L HA -0.246 4.103 4.340 0.015 0.000 0.209 238 L C 2.841 179.730 176.870 0.032 0.000 1.083 238 L CA 1.425 56.256 54.840 -0.016 0.000 0.752 238 L CB -0.531 41.519 42.059 -0.015 0.000 0.899 238 L HN 0.491 nan 8.230 nan 0.000 0.433 239 Q N -0.450 119.370 119.800 0.033 0.000 2.170 239 Q HA -0.174 4.175 4.340 0.015 0.000 0.203 239 Q C 1.988 178.016 176.000 0.045 0.000 0.976 239 Q CA 1.087 56.917 55.803 0.045 0.000 0.858 239 Q CB -0.132 28.627 28.738 0.035 0.000 0.907 239 Q HN 0.525 nan 8.270 nan 0.000 0.433 240 N N 0.580 119.302 118.700 0.037 0.000 2.120 240 N HA -0.121 4.628 4.740 0.015 0.000 0.188 240 N C 1.884 177.436 175.510 0.069 0.000 1.024 240 N CA 0.991 54.068 53.050 0.046 0.000 0.852 240 N CB -0.075 38.430 38.487 0.030 0.000 1.003 240 N HN 0.245 nan 8.380 nan 0.000 0.424 241 L N 0.781 122.047 121.223 0.072 0.000 2.046 241 L HA -0.143 4.206 4.340 0.015 0.000 0.208 241 L C 2.397 179.401 176.870 0.223 0.000 1.077 241 L CA 0.799 55.725 54.840 0.142 0.000 0.747 241 L CB -0.547 41.551 42.059 0.065 0.000 0.896 241 L HN -0.033 nan 8.230 nan 0.000 0.432 242 V N 0.090 120.114 119.914 0.183 0.000 2.255 242 V HA -0.302 3.827 4.120 0.015 0.000 0.247 242 V C 2.581 178.663 176.094 -0.020 0.000 1.051 242 V CA 2.047 64.384 62.300 0.062 0.000 1.018 242 V CB -0.505 31.350 31.823 0.053 0.000 0.641 242 V HN 0.364 nan 8.190 nan 0.000 0.445 243 K N 0.392 120.794 120.400 0.003 0.000 2.097 243 K HA -0.088 4.241 4.320 0.015 0.000 0.206 243 K C 1.812 178.377 176.600 -0.058 0.000 1.049 243 K CA 1.596 57.864 56.287 -0.032 0.000 0.933 243 K CB -0.538 31.957 32.500 -0.008 0.000 0.717 243 K HN 0.468 nan 8.250 nan 0.000 0.442 244 I N 0.059 120.637 120.570 0.013 0.000 2.226 244 I HA -0.253 3.926 4.170 0.015 0.000 0.245 244 I C 2.270 178.388 176.117 0.003 0.000 1.100 244 I CA 1.204 62.531 61.300 0.045 0.000 1.374 244 I CB -0.229 37.875 38.000 0.174 0.000 1.057 244 I HN 0.259 nan 8.210 nan 0.000 0.413 245 M N 0.360 119.952 119.600 -0.013 0.000 2.213 245 M HA -0.160 4.329 4.480 0.015 0.000 0.263 245 M C 2.209 178.491 176.300 -0.030 0.000 1.062 245 M CA 1.809 57.071 55.300 -0.063 0.000 1.105 245 M CB -0.342 32.087 32.600 -0.284 0.000 1.385 245 M HN -0.012 nan 8.290 nan 0.000 0.417 246 S N -0.250 115.394 115.700 -0.094 0.000 2.395 246 S HA 0.104 4.582 4.470 0.015 0.000 0.225 246 S C 1.756 176.251 174.600 -0.175 0.000 1.027 246 S CA 1.022 59.157 58.200 -0.108 0.000 0.965 246 S CB -0.221 62.907 63.200 -0.120 0.000 0.812 246 S HN 0.525 nan 8.310 nan 0.000 0.482 247 L N -0.837 120.189 121.223 -0.328 0.000 2.249 247 L HA 0.114 4.463 4.340 0.015 0.000 0.207 247 L C 0.322 176.713 176.870 -0.798 0.000 1.090 247 L CA 0.905 55.350 54.840 -0.659 0.000 0.802 247 L CB -0.047 41.381 42.059 -1.052 0.000 0.947 247 L HN 0.324 nan 8.230 nan 0.000 0.453 248 Y N -2.537 117.693 120.300 -0.116 0.000 2.669 248 Y HA 0.123 4.682 4.550 0.014 0.000 0.302 248 Y C 1.147 177.111 175.900 0.107 0.000 1.000 248 Y CA -1.372 56.716 58.100 -0.020 0.000 1.222 248 Y CB -0.753 37.548 38.460 -0.266 0.000 1.209 248 Y HN -0.020 nan 8.280 nan 0.000 0.571 249 Y N 2.012 122.343 120.300 0.052 0.000 2.096 249 Y HA -0.398 4.161 4.550 0.014 0.000 0.278 249 Y C 2.145 178.111 175.900 0.110 0.000 1.192 249 Y CA 2.540 60.679 58.100 0.064 0.000 1.143 249 Y CB 0.159 38.632 38.460 0.021 0.000 0.963 249 Y HN 0.416 nan 8.280 nan 0.000 0.505 250 Q N -1.990 117.921 119.800 0.185 0.000 2.437 250 Q HA -0.190 4.159 4.340 0.015 0.000 0.210 250 Q C 0.945 176.866 176.000 -0.132 0.000 0.972 250 Q CA 1.363 57.166 55.803 -0.001 0.000 0.903 250 Q CB -0.496 28.199 28.738 -0.073 0.000 0.967 250 Q HN 0.633 nan 8.270 nan 0.000 0.486 251 Y N -0.387 120.026 120.300 0.187 0.000 2.457 251 Y HA 0.176 4.735 4.550 0.014 0.000 0.263 251 Y C 1.740 177.803 175.900 0.271 0.000 1.164 251 Y CA 0.047 58.290 58.100 0.238 0.000 1.274 251 Y CB 0.351 39.025 38.460 0.357 0.000 1.097 251 Y HN 0.076 nan 8.280 nan 0.000 0.523 252 M N -0.461 119.292 119.600 0.256 0.000 2.476 252 M HA -0.084 4.405 4.480 0.015 0.000 0.262 252 M C 1.621 177.975 176.300 0.090 0.000 1.079 252 M CA 0.818 56.233 55.300 0.190 0.000 1.104 252 M CB -0.748 31.772 32.600 -0.133 0.000 1.409 252 M HN 0.260 nan 8.290 nan 0.000 0.467 253 E N 0.611 120.870 120.200 0.098 0.000 2.048 253 E HA -0.210 4.149 4.350 0.015 0.000 0.202 253 E C 1.934 178.524 176.600 -0.017 0.000 1.021 253 E CA 2.783 59.250 56.400 0.111 0.000 0.825 253 E CB -0.272 29.482 29.700 0.090 0.000 0.756 253 E HN 0.617 nan 8.360 nan 0.000 0.454 254 T N -1.876 112.561 114.554 -0.195 0.000 2.977 254 T HA -0.173 4.186 4.350 0.015 0.000 0.271 254 T C 1.277 175.684 174.700 -0.488 0.000 1.105 254 T CA 1.249 63.107 62.100 -0.403 0.000 1.116 254 T CB -0.258 68.237 68.868 -0.623 0.000 0.878 254 T HN 0.204 nan 8.240 nan 0.000 0.509 255 Y N -0.399 119.931 120.300 0.050 0.000 2.498 255 Y HA 0.541 5.101 4.550 0.016 0.000 0.259 255 Y C 1.014 176.925 175.900 0.017 0.000 1.086 255 Y CA -1.131 56.983 58.100 0.023 0.000 1.287 255 Y CB -0.066 38.402 38.460 0.014 0.000 1.146 255 Y HN 0.208 nan 8.280 nan 0.000 0.523 256 M N 0.672 120.344 119.600 0.119 0.000 2.184 256 M HA 0.460 4.949 4.480 0.015 0.000 0.351 256 M C 1.050 177.424 176.300 0.123 0.000 1.395 256 M CA 0.930 56.287 55.300 0.095 0.000 1.117 256 M CB 0.204 32.768 32.600 -0.060 0.000 1.708 256 M HN 0.480 nan 8.290 nan 0.000 0.468 257 G N 4.730 113.624 108.800 0.157 0.000 3.642 257 G HA2 -0.189 3.780 3.960 0.015 0.000 0.205 257 G HA3 -0.189 3.780 3.960 0.015 0.000 0.205 257 G C -1.305 173.645 174.900 0.083 0.000 1.526 257 G CA -0.022 45.123 45.100 0.074 0.000 1.097 257 G HN 0.626 nan 8.290 nan 0.000 0.596 258 P HA 0.439 nan 4.420 nan 0.000 0.245 258 P C 0.800 178.150 177.300 0.083 0.000 1.212 258 P CA 2.285 65.425 63.100 0.066 0.000 0.774 258 P CB 0.599 32.328 31.700 0.048 0.000 0.999 259 A N -1.002 121.880 122.820 0.103 0.000 1.461 259 A HA 0.108 4.437 4.320 0.015 0.000 0.209 259 A C 1.731 179.338 177.584 0.039 0.000 1.769 259 A CA -0.019 52.061 52.037 0.072 0.000 1.456 259 A CB -0.864 18.178 19.000 0.070 0.000 1.363 259 A HN -0.006 nan 8.150 nan 0.000 0.395 260 L N -0.408 120.838 121.223 0.037 0.000 2.012 260 L HA -0.164 4.185 4.340 0.015 0.000 0.210 260 L C 2.450 179.282 176.870 -0.063 0.000 1.073 260 L CA 2.296 57.078 54.840 -0.096 0.000 0.748 260 L CB -0.701 41.307 42.059 -0.085 0.000 0.891 260 L HN 0.553 nan 8.230 nan 0.000 0.431 261 F N 1.181 121.142 119.950 0.018 0.000 2.043 261 F HA -0.313 4.224 4.527 0.016 0.000 0.297 261 F C 2.504 178.332 175.800 0.048 0.000 1.121 261 F CA 1.722 59.801 58.000 0.132 0.000 1.199 261 F CB -0.383 38.675 39.000 0.095 0.000 0.968 261 F HN 0.000 nan 8.300 nan 0.000 0.478 262 A N 0.345 123.158 122.820 -0.011 0.000 1.933 262 A HA -0.116 4.213 4.320 0.015 0.000 0.218 262 A C 2.329 179.818 177.584 -0.160 0.000 1.175 262 A CA 1.802 53.763 52.037 -0.126 0.000 0.628 262 A CB -1.182 17.837 19.000 0.032 0.000 0.814 262 A HN 0.543 nan 8.150 nan 0.000 0.444 263 I N 0.207 120.695 120.570 -0.136 0.000 2.142 263 I HA -0.244 3.935 4.170 0.015 0.000 0.240 263 I C 2.930 178.930 176.117 -0.194 0.000 1.078 263 I CA 1.922 63.130 61.300 -0.154 0.000 1.343 263 I CB -0.548 37.352 38.000 -0.167 0.000 1.046 263 I HN 0.550 nan 8.210 nan 0.000 0.405 264 T N -0.532 113.859 114.554 -0.271 0.000 2.821 264 T HA -0.105 4.254 4.350 0.015 0.000 0.267 264 T C 1.920 176.577 174.700 -0.072 0.000 1.046 264 T CA 0.757 62.724 62.100 -0.220 0.000 1.139 264 T CB -0.370 68.271 68.868 -0.377 0.000 0.871 264 T HN 0.069 nan 8.240 nan 0.000 0.454 265 I N 2.054 122.514 120.570 -0.183 0.000 2.226 265 I HA -0.089 4.089 4.170 0.015 0.000 0.245 265 I C 2.670 178.703 176.117 -0.140 0.000 1.100 265 I CA 1.514 62.673 61.300 -0.235 0.000 1.374 265 I CB -1.170 36.519 38.000 -0.519 0.000 1.057 265 I HN 0.503 nan 8.210 nan 0.000 0.413 266 E N 1.066 121.186 120.200 -0.132 0.000 2.077 266 E HA -0.207 4.152 4.350 0.015 0.000 0.193 266 E C 2.303 178.865 176.600 -0.064 0.000 0.989 266 E CA 1.429 57.779 56.400 -0.084 0.000 0.800 266 E CB 0.075 29.730 29.700 -0.075 0.000 0.746 266 E HN 0.411 nan 8.360 nan 0.000 0.452 267 A N 0.967 123.747 122.820 -0.067 0.000 1.908 267 A HA -0.207 4.121 4.320 0.015 0.000 0.218 267 A C 2.217 179.783 177.584 -0.029 0.000 1.181 267 A CA 1.803 53.812 52.037 -0.047 0.000 0.627 267 A CB -0.586 18.383 19.000 -0.052 0.000 0.818 267 A HN 0.326 nan 8.150 nan 0.000 0.445 268 M N -0.680 118.910 119.600 -0.017 0.000 2.144 268 M HA -0.197 4.292 4.480 0.015 0.000 0.260 268 M C 1.763 178.042 176.300 -0.036 0.000 1.067 268 M CA 1.803 57.098 55.300 -0.009 0.000 1.095 268 M CB -0.301 32.303 32.600 0.008 0.000 1.365 268 M HN 0.311 nan 8.290 nan 0.000 0.406 269 K N -0.489 119.886 120.400 -0.042 0.000 2.459 269 K HA 0.083 4.412 4.320 0.015 0.000 0.193 269 K C 0.829 177.406 176.600 -0.038 0.000 1.030 269 K CA -0.112 56.150 56.287 -0.042 0.000 1.026 269 K CB 0.029 32.507 32.500 -0.037 0.000 0.809 269 K HN 0.145 nan 8.250 nan 0.000 0.504 270 S N 1.373 117.051 115.700 -0.037 0.000 2.563 270 S HA -0.069 4.410 4.470 0.015 0.000 0.284 270 S C 0.559 175.138 174.600 -0.035 0.000 1.331 270 S CA -0.256 57.924 58.200 -0.033 0.000 1.047 270 S CB 0.476 63.658 63.200 -0.030 0.000 0.859 270 S HN 0.136 nan 8.310 nan 0.000 0.514 271 D N 2.268 122.650 120.400 -0.030 0.000 2.340 271 D HA 0.145 4.793 4.640 0.015 0.000 0.220 271 D C 0.064 176.346 176.300 -0.030 0.000 1.039 271 D CA 0.410 54.392 54.000 -0.031 0.000 0.866 271 D CB 0.089 40.874 40.800 -0.024 0.000 0.913 271 D HN 0.522 nan 8.370 nan 0.000 0.523 272 I N 1.946 122.500 120.570 -0.026 0.000 2.308 272 I HA -0.005 4.174 4.170 0.015 0.000 0.293 272 I C 1.089 177.190 176.117 -0.026 0.000 1.078 272 I CA -0.524 60.763 61.300 -0.022 0.000 1.292 272 I CB 1.118 39.108 38.000 -0.016 0.000 1.423 272 I HN -0.346 nan 8.210 nan 0.000 0.493 273 D N 4.383 124.765 120.400 -0.031 0.000 2.154 273 D HA -0.244 4.405 4.640 0.015 0.000 0.190 273 D C 1.971 178.253 176.300 -0.030 0.000 1.003 273 D CA 1.693 55.667 54.000 -0.043 0.000 0.849 273 D CB 0.085 40.857 40.800 -0.046 0.000 0.942 273 D HN 0.590 nan 8.370 nan 0.000 0.446 274 E N 0.667 120.863 120.200 -0.007 0.000 2.209 274 E HA -0.120 4.239 4.350 0.015 0.000 0.196 274 E C 2.312 178.920 176.600 0.013 0.000 0.993 274 E CA 0.574 56.983 56.400 0.015 0.000 0.819 274 E CB -0.585 29.129 29.700 0.024 0.000 0.745 274 E HN 0.237 nan 8.360 nan 0.000 0.477 275 V N 1.869 121.782 119.914 -0.002 0.000 2.346 275 V HA -0.108 4.021 4.120 0.015 0.000 0.244 275 V C 2.628 178.718 176.094 -0.006 0.000 1.037 275 V CA 1.592 63.889 62.300 -0.005 0.000 1.029 275 V CB -0.769 31.045 31.823 -0.015 0.000 0.663 275 V HN 0.375 nan 8.190 nan 0.000 0.454 276 A N -0.156 122.652 122.820 -0.020 0.000 1.933 276 A HA -0.156 4.173 4.320 0.015 0.000 0.218 276 A C 2.229 179.805 177.584 -0.014 0.000 1.175 276 A CA 1.668 53.689 52.037 -0.025 0.000 0.628 276 A CB -0.566 18.403 19.000 -0.053 0.000 0.814 276 A HN 0.484 nan 8.150 nan 0.000 0.444 277 L N -0.855 120.356 121.223 -0.020 0.000 2.012 277 L HA -0.255 4.094 4.340 0.015 0.000 0.210 277 L C 2.912 179.830 176.870 0.080 0.000 1.073 277 L CA 1.434 56.277 54.840 0.004 0.000 0.748 277 L CB -0.468 41.610 42.059 0.031 0.000 0.891 277 L HN 0.403 nan 8.230 nan 0.000 0.431 278 Q N -0.468 119.377 119.800 0.075 0.000 2.123 278 Q HA -0.078 4.271 4.340 0.015 0.000 0.199 278 Q C 2.261 178.326 176.000 0.109 0.000 0.966 278 Q CA 1.465 57.324 55.803 0.094 0.000 0.845 278 Q CB -0.535 28.242 28.738 0.065 0.000 0.907 278 Q HN 0.553 nan 8.270 nan 0.000 0.439 279 G N 0.858 109.704 108.800 0.076 0.000 2.422 279 G HA2 -0.196 3.773 3.960 0.015 0.000 0.218 279 G HA3 -0.196 3.773 3.960 0.015 0.000 0.218 279 G C 1.564 176.592 174.900 0.213 0.000 1.146 279 G CA 0.471 45.630 45.100 0.098 0.000 0.769 279 G HN 0.295 nan 8.290 nan 0.000 0.547 280 I N 0.275 120.943 120.570 0.162 0.000 2.286 280 I HA -0.079 4.100 4.170 0.015 0.000 0.245 280 I C 2.650 178.901 176.117 0.224 0.000 1.104 280 I CA 1.280 62.693 61.300 0.189 0.000 1.397 280 I CB -0.123 37.925 38.000 0.080 0.000 1.072 280 I HN 0.164 nan 8.210 nan 0.000 0.417 281 E N 1.383 121.695 120.200 0.187 0.000 2.153 281 E HA -0.275 4.084 4.350 0.015 0.000 0.194 281 E C 1.984 178.650 176.600 0.111 0.000 0.988 281 E CA 1.402 57.901 56.400 0.164 0.000 0.811 281 E CB -0.500 29.294 29.700 0.158 0.000 0.746 281 E HN 0.397 nan 8.360 nan 0.000 0.466 282 F N -0.793 119.134 119.950 -0.038 0.000 2.091 282 F HA -0.184 4.351 4.527 0.013 0.000 0.299 282 F C 1.622 177.233 175.800 -0.316 0.000 1.103 282 F CA 2.089 59.957 58.000 -0.219 0.000 1.228 282 F CB -0.465 38.329 39.000 -0.344 0.000 0.984 282 F HN 0.107 nan 8.300 nan 0.000 0.477 283 W N -0.345 121.052 121.300 0.162 0.000 2.476 283 W HA -0.035 4.633 4.660 0.014 0.000 0.281 283 W C 2.744 179.284 176.519 0.036 0.000 1.230 283 W CA 1.086 58.484 57.345 0.089 0.000 1.287 283 W CB -0.736 28.823 29.460 0.166 0.000 1.108 283 W HN -0.179 nan 8.180 nan 0.000 0.567 284 S N -0.076 115.754 115.700 0.218 0.000 2.382 284 S HA -0.222 4.257 4.470 0.015 0.000 0.228 284 S C 1.654 176.289 174.600 0.059 0.000 1.027 284 S CA 1.382 59.673 58.200 0.151 0.000 0.991 284 S CB -0.595 62.695 63.200 0.151 0.000 0.823 284 S HN 0.393 nan 8.310 nan 0.000 0.469 285 N N 1.032 119.714 118.700 -0.031 0.000 2.188 285 N HA -0.091 4.658 4.740 0.015 0.000 0.184 285 N C 1.636 177.065 175.510 -0.136 0.000 1.018 285 N CA 1.078 54.064 53.050 -0.107 0.000 0.858 285 N CB -0.026 38.351 38.487 -0.184 0.000 0.989 285 N HN 0.194 nan 8.380 nan 0.000 0.426 286 V N 0.897 120.688 119.914 -0.205 0.000 2.407 286 V HA -0.256 3.873 4.120 0.015 0.000 0.248 286 V C 2.526 178.663 176.094 0.070 0.000 1.055 286 V CA 1.222 63.463 62.300 -0.098 0.000 1.049 286 V CB -0.536 31.208 31.823 -0.131 0.000 0.662 286 V HN 0.518 nan 8.190 nan 0.000 0.455 287 C N -0.084 119.277 119.300 0.102 0.000 2.446 287 C HA -0.132 4.337 4.460 0.015 0.000 0.277 287 C C 2.497 177.504 174.990 0.029 0.000 1.275 287 C CA 0.785 59.864 59.018 0.102 0.000 1.727 287 C CB -1.000 26.815 27.740 0.124 0.000 2.010 287 C HN 0.600 nan 8.230 nan 0.000 0.486 288 D N 0.623 121.025 120.400 0.003 0.000 2.117 288 D HA -0.097 4.552 4.640 0.015 0.000 0.197 288 D C 2.198 178.455 176.300 -0.072 0.000 0.987 288 D CA 1.111 55.093 54.000 -0.030 0.000 0.829 288 D CB -0.447 40.332 40.800 -0.034 0.000 0.961 288 D HN 0.516 nan 8.370 nan 0.000 0.460 289 E N 0.728 120.876 120.200 -0.087 0.000 2.072 289 E HA -0.105 4.253 4.350 0.015 0.000 0.190 289 E C 1.983 178.434 176.600 -0.247 0.000 0.982 289 E CA 0.536 56.838 56.400 -0.164 0.000 0.803 289 E CB -0.166 29.451 29.700 -0.140 0.000 0.755 289 E HN 0.453 nan 8.360 nan 0.000 0.453 290 E N 0.011 120.112 120.200 -0.165 0.000 2.208 290 E HA -0.017 4.342 4.350 0.015 0.000 0.193 290 E C 1.963 178.450 176.600 -0.189 0.000 0.988 290 E CA 0.416 56.691 56.400 -0.208 0.000 0.828 290 E CB 0.018 29.668 29.700 -0.084 0.000 0.763 290 E HN 0.151 nan 8.360 nan 0.000 0.478 291 M N 0.289 119.819 119.600 -0.116 0.000 2.319 291 M HA -0.128 4.360 4.480 0.015 0.000 0.265 291 M C 1.178 177.402 176.300 -0.127 0.000 1.068 291 M CA 0.905 56.150 55.300 -0.092 0.000 1.118 291 M CB 0.259 32.832 32.600 -0.045 0.000 1.395 291 M HN -0.027 nan 8.290 nan 0.000 0.435 292 D N 0.355 120.662 120.400 -0.155 0.000 2.120 292 D HA -0.027 4.622 4.640 0.015 0.000 0.202 292 D C 1.899 178.064 176.300 -0.224 0.000 0.972 292 D CA 1.095 54.997 54.000 -0.163 0.000 0.837 292 D CB -0.151 40.555 40.800 -0.157 0.000 0.989 292 D HN 0.258 nan 8.370 nan 0.000 0.469 293 L N 0.367 121.417 121.223 -0.288 0.000 2.349 293 L HA -0.139 4.210 4.340 0.015 0.000 0.220 293 L C 2.155 178.676 176.870 -0.582 0.000 1.130 293 L CA 0.823 55.431 54.840 -0.387 0.000 0.791 293 L CB -0.235 41.648 42.059 -0.293 0.000 0.918 293 L HN 0.004 nan 8.230 nan 0.000 0.444 294 A N -0.479 122.126 122.820 -0.358 0.000 1.984 294 A HA 0.007 4.336 4.320 0.015 0.000 0.214 294 A C 2.054 179.517 177.584 -0.201 0.000 1.173 294 A CA 0.431 52.307 52.037 -0.268 0.000 0.673 294 A CB -0.074 18.841 19.000 -0.141 0.000 0.830 294 A HN 0.205 nan 8.150 nan 0.000 0.453 295 I N 0.234 120.701 120.570 -0.171 0.000 2.617 295 I HA -0.117 4.062 4.170 0.015 0.000 0.256 295 I C 2.255 178.291 176.117 -0.136 0.000 1.167 295 I CA 1.334 62.562 61.300 -0.121 0.000 1.469 295 I CB -0.978 36.965 38.000 -0.095 0.000 1.098 295 I HN 0.576 nan 8.210 nan 0.000 0.436 296 E N 1.534 121.617 120.200 -0.195 0.000 2.016 296 E HA -0.157 4.202 4.350 0.015 0.000 0.190 296 E C 2.334 178.823 176.600 -0.186 0.000 0.985 296 E CA 1.245 57.539 56.400 -0.177 0.000 0.802 296 E CB 0.081 29.660 29.700 -0.203 0.000 0.762 296 E HN 0.320 nan 8.360 nan 0.000 0.448 297 A N 0.775 123.386 122.820 -0.349 0.000 1.986 297 A HA -0.136 4.193 4.320 0.015 0.000 0.220 297 A C 1.927 179.455 177.584 -0.093 0.000 1.171 297 A CA 1.334 53.223 52.037 -0.246 0.000 0.640 297 A CB -0.632 18.106 19.000 -0.437 0.000 0.811 297 A HN 0.248 nan 8.150 nan 0.000 0.451 298 S N 0.382 116.022 115.700 -0.101 0.000 3.944 298 S HA 0.079 4.558 4.470 0.015 0.000 0.215 298 S C 0.382 174.959 174.600 -0.037 0.000 1.220 298 S CA -0.022 58.149 58.200 -0.049 0.000 0.950 298 S CB -0.725 62.446 63.200 -0.049 0.000 1.615 298 S HN 0.516 nan 8.310 nan 0.000 0.466 299 E N 1.925 122.111 120.200 -0.022 0.000 3.575 299 E HA 0.307 4.666 4.350 0.015 0.000 0.201 299 E C 0.517 177.117 176.600 0.000 0.000 0.999 299 E CA -0.211 56.181 56.400 -0.013 0.000 1.315 299 E CB 0.282 29.976 29.700 -0.011 0.000 1.146 299 E HN 0.652 nan 8.360 nan 0.000 0.453 300 A N 0.253 123.073 122.820 0.001 0.000 2.268 300 A HA 0.246 4.575 4.320 0.015 0.000 0.221 300 A C 1.569 179.154 177.584 0.002 0.000 1.287 300 A CA 0.854 52.895 52.037 0.006 0.000 0.902 300 A CB -0.239 18.765 19.000 0.007 0.000 0.877 300 A HN 0.363 nan 8.150 nan 0.000 0.487 301 A N -0.484 122.336 122.820 -0.001 0.000 1.901 301 A HA 0.405 4.733 4.320 0.015 0.000 0.210 301 A C 0.623 178.207 177.584 0.000 0.000 1.208 301 A CA 0.829 52.865 52.037 -0.002 0.000 0.644 301 A CB -0.047 18.949 19.000 -0.006 0.000 0.863 301 A HN 0.579 nan 8.150 nan 0.000 0.454 302 E N -2.117 118.084 120.200 0.002 0.000 8.643 302 E HA -0.105 4.254 4.350 0.015 0.000 0.478 302 E C -0.724 175.878 176.600 0.004 0.000 1.175 302 E CA 0.558 56.961 56.400 0.005 0.000 2.097 302 E CB -0.619 29.085 29.700 0.007 0.000 1.001 302 E HN 0.426 nan 8.360 nan 0.000 0.262 303 Q N 0.605 120.409 119.800 0.007 0.000 3.923 303 Q HA 0.196 4.545 4.340 0.015 0.000 0.133 303 Q C -0.230 175.776 176.000 0.010 0.000 0.878 303 Q CA 1.198 57.005 55.803 0.007 0.000 1.158 303 Q CB -0.354 28.387 28.738 0.004 0.000 1.407 303 Q HN 1.384 nan 8.270 nan 0.000 0.597 304 G N 2.323 111.130 108.800 0.012 0.000 2.499 304 G HA2 -0.283 3.686 3.960 0.015 0.000 0.232 304 G HA3 -0.283 3.686 3.960 0.015 0.000 0.232 304 G C -0.487 174.425 174.900 0.020 0.000 1.251 304 G CA 0.016 45.124 45.100 0.014 0.000 0.917 304 G HN 0.702 nan 8.290 nan 0.000 0.580 305 R N -0.056 120.458 120.500 0.023 0.000 2.608 305 R HA 0.683 5.032 4.340 0.015 0.000 0.255 305 R C -2.685 173.643 176.300 0.046 0.000 1.086 305 R CA -1.391 54.729 56.100 0.033 0.000 1.125 305 R CB -0.173 30.143 30.300 0.026 0.000 1.193 305 R HN 0.395 nan 8.270 nan 0.000 0.553 306 P HA -0.010 nan 4.420 nan 0.000 0.261 306 P C -2.074 175.274 177.300 0.080 0.000 1.173 306 P CA -0.672 62.499 63.100 0.117 0.000 0.760 306 P CB 0.158 32.028 31.700 0.284 0.000 0.783 307 P HA -0.255 nan 4.420 nan 0.000 0.215 307 P C 0.283 177.604 177.300 0.036 0.000 0.896 307 P CA 1.859 64.981 63.100 0.035 0.000 1.030 307 P CB 0.024 31.738 31.700 0.023 0.000 0.731 308 E N -4.861 115.366 120.200 0.045 0.000 2.948 308 E HA 0.049 4.408 4.350 0.015 0.000 0.186 308 E C -0.196 176.424 176.600 0.034 0.000 0.951 308 E CA -0.239 56.176 56.400 0.025 0.000 1.308 308 E CB -0.160 29.549 29.700 0.015 0.000 1.037 308 E HN 0.378 nan 8.360 nan 0.000 0.469 309 H N 0.376 119.426 119.070 -0.033 0.000 2.848 309 H HA 0.149 4.714 4.556 0.015 0.000 0.341 309 H C -0.109 175.206 175.328 -0.022 0.000 1.060 309 H CA 0.952 56.967 56.048 -0.055 0.000 1.444 309 H CB 0.685 30.407 29.762 -0.067 0.000 1.446 309 H HN -0.133 nan 8.280 nan 0.000 0.583 310 T N 3.457 117.786 114.554 -0.375 0.000 3.948 310 T HA 0.038 4.397 4.350 0.015 0.000 0.303 310 T C -0.143 174.479 174.700 -0.131 0.000 0.942 310 T CA -0.217 61.670 62.100 -0.355 0.000 1.028 310 T CB -0.387 68.439 68.868 -0.071 0.000 1.154 310 T HN 0.716 nan 8.240 nan 0.000 0.471 311 S N 2.606 118.225 115.700 -0.134 0.000 2.998 311 S HA -0.036 4.443 4.470 0.015 0.000 0.348 311 S C 1.158 175.652 174.600 -0.177 0.000 1.210 311 S CA 0.067 58.182 58.200 -0.142 0.000 1.118 311 S CB 0.095 63.087 63.200 -0.347 0.000 0.832 311 S HN 0.207 nan 8.310 nan 0.000 0.516 312 K N 4.895 125.223 120.400 -0.119 0.000 2.410 312 K HA 0.103 4.432 4.320 0.015 0.000 0.200 312 K C 0.006 176.525 176.600 -0.136 0.000 1.023 312 K CA -0.186 55.974 56.287 -0.211 0.000 1.149 312 K CB -0.529 31.595 32.500 -0.627 0.000 0.859 312 K HN 0.776 nan 8.250 nan 0.000 0.514 313 F N 0.587 120.445 119.950 -0.153 0.000 2.738 313 F HA -0.273 4.263 4.527 0.015 0.000 0.232 313 F C 0.562 176.376 175.800 0.022 0.000 1.025 313 F CA 0.148 58.141 58.000 -0.012 0.000 0.895 313 F CB -2.626 36.384 39.000 0.017 0.000 0.839 313 F HN 0.141 nan 8.300 nan 0.000 0.850 314 Y N -0.220 120.301 120.300 0.368 0.000 2.263 314 Y HA -0.057 4.502 4.550 0.015 0.000 0.292 314 Y C 2.259 178.452 175.900 0.489 0.000 1.130 314 Y CA 1.158 59.509 58.100 0.418 0.000 1.179 314 Y CB -0.725 37.991 38.460 0.425 0.000 0.998 314 Y HN 0.459 nan 8.280 nan 0.000 0.532 315 A N 0.472 123.658 122.820 0.610 0.000 1.883 315 A HA -0.269 4.060 4.320 0.015 0.000 0.217 315 A C 2.263 180.007 177.584 0.266 0.000 1.186 315 A CA 2.079 54.384 52.037 0.447 0.000 0.624 315 A CB -0.733 18.490 19.000 0.370 0.000 0.822 315 A HN 0.427 nan 8.150 nan 0.000 0.444 316 K N -0.721 119.851 120.400 0.287 0.000 2.063 316 K HA -0.132 4.197 4.320 0.015 0.000 0.208 316 K C 1.923 178.623 176.600 0.168 0.000 1.048 316 K CA 1.584 58.001 56.287 0.218 0.000 0.928 316 K CB -0.534 32.112 32.500 0.243 0.000 0.713 316 K HN 0.395 nan 8.250 nan 0.000 0.442 317 G N -0.429 108.489 108.800 0.197 0.000 2.448 317 G HA2 -0.120 3.848 3.960 0.015 0.000 0.218 317 G HA3 -0.120 3.848 3.960 0.015 0.000 0.218 317 G C 1.331 176.304 174.900 0.123 0.000 1.135 317 G CA 0.644 45.834 45.100 0.150 0.000 0.784 317 G HN 0.417 nan 8.290 nan 0.000 0.543 318 A N -0.161 122.717 122.820 0.096 0.000 2.220 318 A HA 0.411 4.740 4.320 0.015 0.000 0.211 318 A C 2.047 179.628 177.584 -0.005 0.000 1.176 318 A CA 0.345 52.393 52.037 0.019 0.000 0.834 318 A CB -0.099 18.642 19.000 -0.432 0.000 0.868 318 A HN 0.269 nan 8.150 nan 0.000 0.488 319 L N 1.060 122.261 121.223 -0.037 0.000 2.010 319 L HA -0.347 4.002 4.340 0.015 0.000 0.219 319 L C 2.737 179.417 176.870 -0.316 0.000 1.077 319 L CA 2.933 57.698 54.840 -0.124 0.000 0.773 319 L CB -0.787 41.248 42.059 -0.040 0.000 0.892 319 L HN 0.702 nan 8.230 nan 0.000 0.436 320 Q N -2.912 116.665 119.800 -0.373 0.000 2.297 320 Q HA -0.240 4.108 4.340 0.015 0.000 0.208 320 Q C 1.741 177.478 176.000 -0.438 0.000 0.981 320 Q CA 2.205 57.653 55.803 -0.592 0.000 0.876 320 Q CB -0.626 27.866 28.738 -0.410 0.000 0.921 320 Q HN 0.603 nan 8.270 nan 0.000 0.446 321 Y N 0.271 120.490 120.300 -0.135 0.000 2.479 321 Y HA 0.176 4.735 4.550 0.014 0.000 0.283 321 Y C 1.925 177.741 175.900 -0.139 0.000 1.109 321 Y CA 0.080 58.149 58.100 -0.052 0.000 1.239 321 Y CB 0.180 38.735 38.460 0.160 0.000 1.108 321 Y HN -0.032 nan 8.280 nan 0.000 0.548 322 L N -1.049 120.134 121.223 -0.067 0.000 2.027 322 L HA -0.175 4.174 4.340 0.015 0.000 0.206 322 L C 2.228 179.022 176.870 -0.128 0.000 1.074 322 L CA 0.853 55.590 54.840 -0.172 0.000 0.745 322 L CB -0.890 41.004 42.059 -0.275 0.000 0.898 322 L HN 0.058 nan 8.230 nan 0.000 0.433 323 V N 0.664 120.497 119.914 -0.135 0.000 2.219 323 V HA -0.220 3.909 4.120 0.015 0.000 0.248 323 V C -0.071 175.952 176.094 -0.117 0.000 1.053 323 V CA 2.501 64.736 62.300 -0.108 0.000 1.009 323 V CB -2.068 29.706 31.823 -0.081 0.000 0.636 323 V HN 0.380 nan 8.190 nan 0.000 0.445 324 P HA -0.182 nan 4.420 nan 0.000 0.218 324 P C 1.754 178.991 177.300 -0.105 0.000 1.146 324 P CA 1.802 64.856 63.100 -0.075 0.000 0.813 324 P CB -0.068 31.618 31.700 -0.023 0.000 0.778 325 I N -1.087 119.425 120.570 -0.095 0.000 2.333 325 I HA -0.164 4.015 4.170 0.015 0.000 0.246 325 I C 2.689 178.727 176.117 -0.133 0.000 1.106 325 I CA 0.937 62.181 61.300 -0.095 0.000 1.411 325 I CB -0.539 37.415 38.000 -0.077 0.000 1.082 325 I HN -0.141 nan 8.210 nan 0.000 0.420 326 L N 0.377 121.517 121.223 -0.138 0.000 2.017 326 L HA -0.211 4.138 4.340 0.015 0.000 0.208 326 L C 2.891 179.619 176.870 -0.237 0.000 1.073 326 L CA 2.105 56.856 54.840 -0.147 0.000 0.745 326 L CB -0.995 41.004 42.059 -0.101 0.000 0.894 326 L HN 0.398 nan 8.230 nan 0.000 0.432 327 T N -2.161 112.185 114.554 -0.346 0.000 2.833 327 T HA -0.279 4.080 4.350 0.015 0.000 0.269 327 T C 1.819 176.071 174.700 -0.747 0.000 1.054 327 T CA 1.650 63.353 62.100 -0.663 0.000 1.135 327 T CB -0.128 68.091 68.868 -1.081 0.000 0.869 327 T HN 0.207 nan 8.240 nan 0.000 0.466 328 Q N 1.039 120.552 119.800 -0.478 0.000 2.119 328 Q HA -0.019 4.330 4.340 0.015 0.000 0.201 328 Q C 2.267 178.108 176.000 -0.266 0.000 0.972 328 Q CA 2.213 57.843 55.803 -0.288 0.000 0.847 328 Q CB -1.100 27.566 28.738 -0.121 0.000 0.903 328 Q HN 0.585 nan 8.270 nan 0.000 0.433 329 T N 0.930 115.345 114.554 -0.232 0.000 2.881 329 T HA -0.041 4.317 4.350 0.015 0.000 0.270 329 T C 1.407 175.974 174.700 -0.221 0.000 1.068 329 T CA 0.982 62.962 62.100 -0.199 0.000 1.131 329 T CB -0.154 68.616 68.868 -0.163 0.000 0.871 329 T HN 0.264 nan 8.240 nan 0.000 0.479 330 L N 0.842 121.917 121.223 -0.245 0.000 2.549 330 L HA -0.039 4.310 4.340 0.015 0.000 0.229 330 L C 2.449 179.176 176.870 -0.237 0.000 1.158 330 L CA 0.780 55.495 54.840 -0.208 0.000 0.842 330 L CB -0.656 41.297 42.059 -0.177 0.000 0.952 330 L HN 0.249 nan 8.230 nan 0.000 0.452 331 T N -1.323 113.032 114.554 -0.332 0.000 3.054 331 T HA -0.001 4.358 4.350 0.015 0.000 0.259 331 T C 0.822 175.288 174.700 -0.391 0.000 1.092 331 T CA 0.355 62.160 62.100 -0.491 0.000 1.121 331 T CB 0.053 68.437 68.868 -0.807 0.000 0.912 331 T HN 0.190 nan 8.240 nan 0.000 0.489 332 K N 3.010 123.247 120.400 -0.272 0.000 2.110 332 K HA 0.217 4.546 4.320 0.015 0.000 0.260 332 K C -0.287 176.218 176.600 -0.159 0.000 1.126 332 K CA 0.240 56.408 56.287 -0.200 0.000 1.005 332 K CB 0.076 32.482 32.500 -0.156 0.000 1.336 332 K HN 0.389 nan 8.250 nan 0.000 0.369 333 Q N 1.720 121.422 119.800 -0.164 0.000 2.305 333 Q HA 0.240 4.589 4.340 0.015 0.000 0.271 333 Q C -1.046 174.973 176.000 0.032 0.000 1.046 333 Q CA -0.878 54.900 55.803 -0.042 0.000 0.798 333 Q CB 2.382 31.141 28.738 0.034 0.000 1.286 333 Q HN 0.376 nan 8.270 nan 0.000 0.435 334 D N 1.006 121.465 120.400 0.097 0.000 2.466 334 D HA 0.078 4.727 4.640 0.015 0.000 0.262 334 D C 0.725 177.168 176.300 0.237 0.000 1.177 334 D CA -0.343 53.736 54.000 0.132 0.000 1.035 334 D CB 1.013 41.856 40.800 0.073 0.000 1.105 334 D HN 0.455 nan 8.370 nan 0.000 0.551 335 E N -0.036 120.279 120.200 0.192 0.000 2.358 335 E HA -0.065 4.294 4.350 0.015 0.000 0.195 335 E C 1.134 177.774 176.600 0.067 0.000 1.010 335 E CA 0.380 56.866 56.400 0.143 0.000 0.856 335 E CB -0.084 29.682 29.700 0.110 0.000 0.795 335 E HN 0.520 nan 8.360 nan 0.000 0.504 336 N N 0.243 118.981 118.700 0.063 0.000 2.205 336 N HA -0.018 4.731 4.740 0.015 0.000 0.201 336 N C -0.292 175.239 175.510 0.034 0.000 1.128 336 N CA -0.258 52.814 53.050 0.036 0.000 0.867 336 N CB 0.416 38.920 38.487 0.029 0.000 0.996 336 N HN -0.202 nan 8.380 nan 0.000 0.503 337 D N 1.688 122.118 120.400 0.050 0.000 2.382 337 D HA 0.202 4.850 4.640 0.015 0.000 0.245 337 D C -0.618 175.701 176.300 0.032 0.000 1.120 337 D CA 0.463 54.487 54.000 0.040 0.000 0.890 337 D CB 1.141 41.971 40.800 0.050 0.000 1.201 337 D HN 0.109 nan 8.370 nan 0.000 0.433 338 D N 0.218 120.631 120.400 0.021 0.000 2.198 338 D HA 0.059 4.708 4.640 0.015 0.000 0.247 338 D C 1.084 177.391 176.300 0.011 0.000 1.010 338 D CA -0.513 53.495 54.000 0.014 0.000 0.880 338 D CB 1.203 42.012 40.800 0.015 0.000 1.209 338 D HN 0.280 nan 8.370 nan 0.000 0.451 339 D N 1.113 121.514 120.400 0.002 0.000 2.200 339 D HA -0.273 4.376 4.640 0.015 0.000 0.192 339 D C 0.434 176.727 176.300 -0.013 0.000 1.008 339 D CA 1.375 55.367 54.000 -0.013 0.000 0.872 339 D CB -0.115 40.674 40.800 -0.018 0.000 0.923 339 D HN 0.484 nan 8.370 nan 0.000 0.447 340 D N 0.075 120.482 120.400 0.012 0.000 2.388 340 D HA 0.062 4.711 4.640 0.015 0.000 0.221 340 D C -0.272 176.077 176.300 0.080 0.000 1.133 340 D CA -0.527 53.498 54.000 0.042 0.000 0.831 340 D CB -0.290 40.537 40.800 0.044 0.000 0.962 340 D HN -0.024 nan 8.370 nan 0.000 0.502 341 D N 0.587 121.021 120.400 0.057 0.000 2.399 341 D HA -0.064 4.585 4.640 0.015 0.000 0.241 341 D C -0.307 176.066 176.300 0.122 0.000 1.133 341 D CA -0.115 53.933 54.000 0.080 0.000 0.890 341 D CB 0.784 41.605 40.800 0.035 0.000 1.201 341 D HN 0.302 nan 8.370 nan 0.000 0.432 342 W N 4.552 125.845 121.300 -0.012 0.000 2.318 342 W HA 0.090 4.755 4.660 0.008 0.000 0.362 342 W C -0.821 175.692 176.519 -0.011 0.000 0.978 342 W CA -0.628 56.710 57.345 -0.013 0.000 1.509 342 W CB -0.150 29.305 29.460 -0.008 0.000 1.437 342 W HN 0.365 nan 8.180 nan 0.000 0.361 343 N N 4.278 122.682 118.700 -0.494 0.000 2.761 343 N HA 0.523 5.272 4.740 0.015 0.000 0.283 343 N C -2.518 172.671 175.510 -0.535 0.000 1.377 343 N CA -2.057 50.740 53.050 -0.421 0.000 0.791 343 N CB 0.793 39.160 38.487 -0.201 0.000 1.540 343 N HN -0.083 nan 8.380 nan 0.000 0.539 344 P HA -0.204 nan 4.420 nan 0.000 0.216 344 P C 1.215 178.341 177.300 -0.291 0.000 1.157 344 P CA 1.442 64.365 63.100 -0.296 0.000 0.880 344 P CB 0.007 31.596 31.700 -0.186 0.000 0.791 345 C N -0.059 119.092 119.300 -0.248 0.000 2.398 345 C HA -0.176 4.293 4.460 0.015 0.000 0.276 345 C C 2.636 177.481 174.990 -0.241 0.000 1.222 345 C CA 1.626 60.515 59.018 -0.215 0.000 1.746 345 C CB -1.612 26.025 27.740 -0.171 0.000 2.039 345 C HN 0.084 nan 8.230 nan 0.000 0.470 346 K N 0.764 120.979 120.400 -0.309 0.000 2.097 346 K HA 0.063 4.392 4.320 0.015 0.000 0.205 346 K C 2.096 178.467 176.600 -0.382 0.000 1.050 346 K CA 1.708 57.812 56.287 -0.305 0.000 0.938 346 K CB -0.453 31.881 32.500 -0.277 0.000 0.718 346 K HN 0.533 nan 8.250 nan 0.000 0.442 347 A N 0.509 122.939 122.820 -0.650 0.000 1.930 347 A HA -0.019 4.310 4.320 0.015 0.000 0.217 347 A C 2.325 179.818 177.584 -0.151 0.000 1.175 347 A CA 1.710 53.455 52.037 -0.487 0.000 0.627 347 A CB -0.909 17.767 19.000 -0.540 0.000 0.815 347 A HN 0.411 nan 8.150 nan 0.000 0.443 348 A N -0.335 122.386 122.820 -0.166 0.000 1.902 348 A HA 0.110 4.439 4.320 0.015 0.000 0.217 348 A C 2.398 179.949 177.584 -0.055 0.000 1.181 348 A CA 1.925 53.906 52.037 -0.094 0.000 0.623 348 A CB -1.368 17.554 19.000 -0.130 0.000 0.818 348 A HN 0.702 nan 8.150 nan 0.000 0.443 349 G N -0.567 108.189 108.800 -0.074 0.000 2.421 349 G HA2 -0.133 3.836 3.960 0.015 0.000 0.216 349 G HA3 -0.133 3.836 3.960 0.015 0.000 0.216 349 G C 1.507 176.432 174.900 0.042 0.000 1.171 349 G CA 1.248 46.330 45.100 -0.030 0.000 0.775 349 G HN 0.322 nan 8.290 nan 0.000 0.543 350 V N 0.017 119.970 119.914 0.065 0.000 2.407 350 V HA -0.198 3.931 4.120 0.015 0.000 0.248 350 V C 2.919 179.088 176.094 0.124 0.000 1.055 350 V CA 1.693 64.074 62.300 0.135 0.000 1.049 350 V CB -0.459 31.506 31.823 0.236 0.000 0.662 350 V HN 0.586 nan 8.190 nan 0.000 0.455 351 C N -0.693 118.669 119.300 0.104 0.000 2.446 351 C HA -0.059 4.410 4.460 0.015 0.000 0.277 351 C C 2.611 177.658 174.990 0.095 0.000 1.275 351 C CA 0.813 59.899 59.018 0.113 0.000 1.727 351 C CB -0.999 26.809 27.740 0.113 0.000 2.010 351 C HN 0.562 nan 8.230 nan 0.000 0.486 352 L N 0.151 121.414 121.223 0.066 0.000 2.012 352 L HA -0.222 4.127 4.340 0.015 0.000 0.210 352 L C 2.734 179.653 176.870 0.082 0.000 1.073 352 L CA 2.048 56.924 54.840 0.060 0.000 0.748 352 L CB -0.433 41.652 42.059 0.043 0.000 0.891 352 L HN 0.406 nan 8.230 nan 0.000 0.431 353 M N -1.039 118.622 119.600 0.100 0.000 2.213 353 M HA -0.251 4.238 4.480 0.015 0.000 0.263 353 M C 2.187 178.542 176.300 0.091 0.000 1.062 353 M CA 1.593 56.957 55.300 0.106 0.000 1.105 353 M CB -0.244 32.440 32.600 0.139 0.000 1.385 353 M HN 0.274 nan 8.290 nan 0.000 0.417 354 L N -0.303 120.978 121.223 0.097 0.000 2.156 354 L HA -0.166 4.182 4.340 0.015 0.000 0.208 354 L C 2.210 179.137 176.870 0.095 0.000 1.095 354 L CA 0.820 55.715 54.840 0.092 0.000 0.770 354 L CB -0.360 41.760 42.059 0.101 0.000 0.914 354 L HN 0.338 nan 8.230 nan 0.000 0.439 355 L N -0.820 120.463 121.223 0.101 0.000 2.156 355 L HA -0.107 4.242 4.340 0.015 0.000 0.208 355 L C 2.838 179.762 176.870 0.090 0.000 1.095 355 L CA 0.796 55.698 54.840 0.104 0.000 0.770 355 L CB -0.588 41.527 42.059 0.093 0.000 0.914 355 L HN 0.208 nan 8.230 nan 0.000 0.439 356 A N 0.383 123.249 122.820 0.077 0.000 1.883 356 A HA -0.245 4.083 4.320 0.015 0.000 0.217 356 A C 2.402 180.018 177.584 0.053 0.000 1.186 356 A CA 2.525 54.598 52.037 0.060 0.000 0.624 356 A CB -0.953 18.076 19.000 0.049 0.000 0.822 356 A HN 0.505 nan 8.150 nan 0.000 0.444 357 T N -4.445 110.141 114.554 0.054 0.000 3.043 357 T HA -0.084 4.275 4.350 0.015 0.000 0.263 357 T C 1.847 176.580 174.700 0.056 0.000 1.094 357 T CA 1.111 63.238 62.100 0.045 0.000 1.127 357 T CB -0.832 68.058 68.868 0.036 0.000 0.905 357 T HN 0.435 nan 8.240 nan 0.000 0.490 358 C N 0.839 120.183 119.300 0.074 0.000 2.475 358 C HA 0.280 4.749 4.460 0.015 0.000 0.279 358 C C 1.495 176.556 174.990 0.118 0.000 1.322 358 C CA 0.014 59.087 59.018 0.091 0.000 1.734 358 C CB -1.106 26.699 27.740 0.108 0.000 2.005 358 C HN 0.716 nan 8.230 nan 0.000 0.495 359 C N 1.661 121.029 119.300 0.113 0.000 2.975 359 C HA 0.303 4.772 4.460 0.015 0.000 0.234 359 C C 1.253 176.296 174.990 0.088 0.000 1.666 359 C CA -0.720 58.369 59.018 0.119 0.000 1.534 359 C CB -1.585 26.237 27.740 0.136 0.000 2.642 359 C HN 0.627 nan 8.230 nan 0.000 0.516 360 E N 2.217 122.460 120.200 0.070 0.000 2.444 360 E HA -0.324 4.035 4.350 0.015 0.000 0.222 360 E C 1.335 177.957 176.600 0.038 0.000 1.110 360 E CA 2.318 58.747 56.400 0.047 0.000 0.873 360 E CB 0.071 29.793 29.700 0.038 0.000 0.749 360 E HN 0.822 nan 8.360 nan 0.000 0.478 361 D N -0.878 119.549 120.400 0.044 0.000 2.932 361 D HA -0.046 4.603 4.640 0.015 0.000 0.294 361 D C 1.032 177.350 176.300 0.031 0.000 1.119 361 D CA 0.359 54.376 54.000 0.029 0.000 0.980 361 D CB -0.695 40.116 40.800 0.018 0.000 1.361 361 D HN 0.004 nan 8.370 nan 0.000 0.466 362 D N 1.483 121.914 120.400 0.051 0.000 2.315 362 D HA -0.118 4.531 4.640 0.015 0.000 0.211 362 D C 1.946 178.320 176.300 0.124 0.000 0.977 362 D CA 0.917 54.954 54.000 0.062 0.000 0.894 362 D CB -0.356 40.524 40.800 0.134 0.000 0.910 362 D HN 0.355 nan 8.370 nan 0.000 0.490 363 I N -0.339 120.310 120.570 0.131 0.000 2.193 363 I HA -0.192 3.986 4.170 0.015 0.000 0.240 363 I C 2.329 178.509 176.117 0.105 0.000 1.084 363 I CA 0.523 61.918 61.300 0.159 0.000 1.365 363 I CB -1.134 36.930 38.000 0.106 0.000 1.064 363 I HN -0.097 nan 8.210 nan 0.000 0.410 364 V N 1.488 121.434 119.914 0.054 0.000 2.250 364 V HA -0.256 3.873 4.120 0.015 0.000 0.253 364 V C 0.137 176.248 176.094 0.029 0.000 1.065 364 V CA 2.639 64.967 62.300 0.046 0.000 1.039 364 V CB -2.350 29.489 31.823 0.027 0.000 0.647 364 V HN 0.340 nan 8.190 nan 0.000 0.446 365 P HA -0.124 nan 4.420 nan 0.000 0.216 365 P C 1.363 178.596 177.300 -0.112 0.000 1.150 365 P CA 1.621 64.644 63.100 -0.128 0.000 0.837 365 P CB -0.139 31.404 31.700 -0.261 0.000 0.786 366 H N -2.062 117.033 119.070 0.041 0.000 2.470 366 H HA 0.014 4.580 4.556 0.015 0.000 0.289 366 H C 1.570 176.938 175.328 0.066 0.000 1.033 366 H CA 0.515 56.586 56.048 0.037 0.000 1.331 366 H CB -0.068 29.703 29.762 0.016 0.000 1.414 366 H HN -0.058 nan 8.280 nan 0.000 0.545 367 V N -0.093 119.936 119.914 0.192 0.000 2.685 367 V HA -0.107 4.022 4.120 0.015 0.000 0.244 367 V C 2.053 178.288 176.094 0.235 0.000 1.054 367 V CA 0.436 62.851 62.300 0.191 0.000 1.076 367 V CB -0.225 31.695 31.823 0.162 0.000 0.725 367 V HN 0.219 nan 8.190 nan 0.000 0.467 368 L N 0.897 122.232 121.223 0.188 0.000 2.051 368 L HA -0.119 4.230 4.340 0.015 0.000 0.214 368 L C -0.096 176.872 176.870 0.163 0.000 1.076 368 L CA 2.577 57.525 54.840 0.179 0.000 0.758 368 L CB -1.709 40.425 42.059 0.124 0.000 0.890 368 L HN 0.274 nan 8.230 nan 0.000 0.433 369 P HA -0.236 nan 4.420 nan 0.000 0.215 369 P C 1.782 179.181 177.300 0.164 0.000 1.157 369 P CA 1.486 64.662 63.100 0.127 0.000 0.868 369 P CB -0.202 31.575 31.700 0.127 0.000 0.788 370 F N -0.045 119.981 119.950 0.126 0.000 2.134 370 F HA -0.146 4.390 4.527 0.015 0.000 0.299 370 F C 2.001 177.936 175.800 0.224 0.000 1.097 370 F CA 1.342 59.469 58.000 0.212 0.000 1.264 370 F CB -0.641 38.477 39.000 0.197 0.000 1.001 370 F HN -0.237 nan 8.300 nan 0.000 0.479 371 I N 0.345 121.112 120.570 0.327 0.000 2.179 371 I HA -0.329 3.849 4.170 0.015 0.000 0.242 371 I C 2.292 178.428 176.117 0.031 0.000 1.088 371 I CA 1.620 63.047 61.300 0.211 0.000 1.357 371 I CB -0.581 37.571 38.000 0.252 0.000 1.051 371 I HN 0.089 nan 8.210 nan 0.000 0.409 372 K N 0.365 120.771 120.400 0.011 0.000 2.148 372 K HA -0.200 4.128 4.320 0.015 0.000 0.204 372 K C 2.058 178.577 176.600 -0.135 0.000 1.050 372 K CA 1.170 57.425 56.287 -0.053 0.000 0.942 372 K CB -0.112 32.370 32.500 -0.030 0.000 0.724 372 K HN 0.334 nan 8.250 nan 0.000 0.446 373 E N 0.047 120.115 120.200 -0.220 0.000 2.208 373 E HA -0.144 4.215 4.350 0.015 0.000 0.193 373 E C 0.716 176.911 176.600 -0.676 0.000 0.988 373 E CA 1.026 57.159 56.400 -0.445 0.000 0.828 373 E CB 0.221 29.590 29.700 -0.550 0.000 0.763 373 E HN 0.459 nan 8.360 nan 0.000 0.478 374 H N -1.293 117.600 119.070 -0.296 0.000 2.893 374 H HA 0.135 4.701 4.556 0.016 0.000 0.270 374 H C 1.089 176.345 175.328 -0.120 0.000 1.095 374 H CA -0.201 55.696 56.048 -0.250 0.000 1.186 374 H CB 0.626 30.145 29.762 -0.405 0.000 1.562 374 H HN 0.083 nan 8.280 nan 0.000 0.536 375 I N 1.943 122.499 120.570 -0.023 0.000 2.953 375 I HA -0.201 3.978 4.170 0.015 0.000 0.271 375 I C 1.328 177.452 176.117 0.011 0.000 1.286 375 I CA 1.494 62.798 61.300 0.007 0.000 1.449 375 I CB -0.081 37.900 38.000 -0.032 0.000 1.086 375 I HN 0.271 nan 8.210 nan 0.000 0.483 376 K N -1.137 119.260 120.400 -0.005 0.000 2.520 376 K HA 0.169 4.497 4.320 0.015 0.000 0.206 376 K C 0.500 177.107 176.600 0.011 0.000 1.122 376 K CA -0.446 55.842 56.287 0.002 0.000 1.045 376 K CB -0.416 32.069 32.500 -0.024 0.000 0.932 376 K HN 0.062 nan 8.250 nan 0.000 0.571 377 N N 2.916 121.633 118.700 0.028 0.000 2.412 377 N HA 0.012 4.761 4.740 0.015 0.000 0.254 377 N C -1.685 173.862 175.510 0.061 0.000 1.232 377 N CA -0.929 52.144 53.050 0.037 0.000 0.880 377 N CB 1.158 39.715 38.487 0.116 0.000 1.076 377 N HN -0.075 nan 8.380 nan 0.000 0.458 378 P HA -0.076 nan 4.420 nan 0.000 0.219 378 P C -0.278 177.082 177.300 0.101 0.000 1.146 378 P CA 1.016 64.152 63.100 0.059 0.000 0.808 378 P CB 0.116 31.833 31.700 0.029 0.000 0.779 379 D N -0.383 120.069 120.400 0.085 0.000 2.325 379 D HA -0.035 4.614 4.640 0.015 0.000 0.251 379 D C 1.174 177.535 176.300 0.102 0.000 1.196 379 D CA -0.607 53.440 54.000 0.079 0.000 0.866 379 D CB 0.241 41.079 40.800 0.062 0.000 1.101 379 D HN 0.170 nan 8.370 nan 0.000 0.476 380 W N 5.209 126.564 121.300 0.092 0.000 2.374 380 W HA -0.158 4.510 4.660 0.012 0.000 0.288 380 W C 1.143 177.705 176.519 0.071 0.000 1.218 380 W CA 0.062 57.452 57.345 0.074 0.000 1.245 380 W CB -0.674 28.814 29.460 0.047 0.000 1.126 380 W HN 0.361 nan 8.180 nan 0.000 0.545 381 R N 0.068 120.050 120.500 -0.863 0.000 2.083 381 R HA -0.205 4.144 4.340 0.015 0.000 0.237 381 R C 2.234 178.319 176.300 -0.359 0.000 1.137 381 R CA 2.328 57.922 56.100 -0.845 0.000 0.951 381 R CB -1.129 28.592 30.300 -0.964 0.000 0.851 381 R HN 0.174 nan 8.270 nan 0.000 0.434 382 Y N 0.248 120.420 120.300 -0.214 0.000 2.263 382 Y HA -0.107 4.453 4.550 0.016 0.000 0.292 382 Y C 2.645 178.537 175.900 -0.013 0.000 1.130 382 Y CA 1.202 59.222 58.100 -0.133 0.000 1.179 382 Y CB -0.153 38.180 38.460 -0.211 0.000 0.998 382 Y HN -0.021 nan 8.280 nan 0.000 0.532 383 R N 0.434 121.037 120.500 0.172 0.000 2.073 383 R HA -0.191 4.158 4.340 0.015 0.000 0.234 383 R C 2.196 178.601 176.300 0.174 0.000 1.134 383 R CA 1.906 58.108 56.100 0.170 0.000 0.952 383 R CB -0.472 29.938 30.300 0.184 0.000 0.850 383 R HN 0.346 nan 8.270 nan 0.000 0.433 384 D N -0.233 120.279 120.400 0.187 0.000 2.117 384 D HA -0.165 4.483 4.640 0.015 0.000 0.197 384 D C 1.608 178.001 176.300 0.156 0.000 0.987 384 D CA 1.461 55.576 54.000 0.192 0.000 0.829 384 D CB 0.055 41.007 40.800 0.254 0.000 0.961 384 D HN 0.366 nan 8.370 nan 0.000 0.460 385 A N 1.143 124.033 122.820 0.117 0.000 1.908 385 A HA -0.067 4.262 4.320 0.015 0.000 0.218 385 A C 2.460 180.252 177.584 0.347 0.000 1.181 385 A CA 2.358 54.490 52.037 0.159 0.000 0.627 385 A CB -0.822 18.253 19.000 0.125 0.000 0.818 385 A HN 0.366 nan 8.150 nan 0.000 0.445 386 A N -0.502 122.534 122.820 0.361 0.000 1.877 386 A HA -0.031 4.298 4.320 0.015 0.000 0.216 386 A C 2.244 180.013 177.584 0.308 0.000 1.186 386 A CA 1.955 54.201 52.037 0.350 0.000 0.620 386 A CB -1.016 18.087 19.000 0.173 0.000 0.822 386 A HN 0.451 nan 8.150 nan 0.000 0.443 387 V N -0.587 119.478 119.914 0.253 0.000 2.295 387 V HA -0.286 3.843 4.120 0.015 0.000 0.246 387 V C 2.565 178.877 176.094 0.363 0.000 1.049 387 V CA 2.331 64.799 62.300 0.280 0.000 1.024 387 V CB -0.780 31.182 31.823 0.231 0.000 0.648 387 V HN 0.656 nan 8.190 nan 0.000 0.447 388 M N 1.282 121.059 119.600 0.295 0.000 2.080 388 M HA -0.103 4.386 4.480 0.015 0.000 0.260 388 M C 2.087 178.575 176.300 0.314 0.000 1.068 388 M CA 2.251 57.721 55.300 0.283 0.000 1.109 388 M CB -0.862 31.795 32.600 0.095 0.000 1.342 388 M HN 0.252 nan 8.290 nan 0.000 0.405 389 A N -0.530 122.449 122.820 0.264 0.000 1.908 389 A HA -0.200 4.129 4.320 0.015 0.000 0.218 389 A C 2.152 179.903 177.584 0.278 0.000 1.181 389 A CA 1.923 54.099 52.037 0.231 0.000 0.627 389 A CB -1.474 17.669 19.000 0.238 0.000 0.818 389 A HN 0.650 nan 8.150 nan 0.000 0.445 390 F N 1.235 121.300 119.950 0.192 0.000 2.126 390 F HA -0.088 4.448 4.527 0.014 0.000 0.299 390 F C 2.248 178.130 175.800 0.136 0.000 1.096 390 F CA 1.512 59.603 58.000 0.151 0.000 1.255 390 F CB -0.675 38.406 39.000 0.136 0.000 0.997 390 F HN 0.188 nan 8.300 nan 0.000 0.479 391 G N -1.455 107.443 108.800 0.163 0.000 2.484 391 G HA2 -0.191 3.777 3.960 0.015 0.000 0.218 391 G HA3 -0.191 3.777 3.960 0.015 0.000 0.218 391 G C 1.477 176.396 174.900 0.032 0.000 1.130 391 G CA 0.829 45.932 45.100 0.005 0.000 0.784 391 G HN 0.481 nan 8.290 nan 0.000 0.543 392 C N 0.886 120.297 119.300 0.185 0.000 2.522 392 C HA 0.201 4.670 4.460 0.015 0.000 0.271 392 C C 2.130 177.149 174.990 0.048 0.000 1.425 392 C CA 0.117 59.238 59.018 0.170 0.000 1.751 392 C CB -1.085 26.761 27.740 0.177 0.000 1.775 392 C HN 0.655 nan 8.230 nan 0.000 0.557 393 I N -3.167 117.377 120.570 -0.043 0.000 3.974 393 I HA 0.242 4.421 4.170 0.015 0.000 0.334 393 I C 1.069 177.102 176.117 -0.139 0.000 1.437 393 I CA 0.384 61.645 61.300 -0.066 0.000 1.113 393 I CB -0.356 37.617 38.000 -0.046 0.000 1.063 393 I HN 0.083 nan 8.210 nan 0.000 0.400 394 L N 0.849 121.956 121.223 -0.194 0.000 2.591 394 L HA 0.284 4.633 4.340 0.015 0.000 0.228 394 L C 0.638 177.434 176.870 -0.122 0.000 1.133 394 L CA 0.557 55.272 54.840 -0.207 0.000 0.880 394 L CB -0.120 41.769 42.059 -0.283 0.000 1.033 394 L HN 0.286 nan 8.230 nan 0.000 0.450 395 E N 0.251 120.404 120.200 -0.078 0.000 2.256 395 E HA 0.408 4.767 4.350 0.015 0.000 0.243 395 E C 0.353 176.944 176.600 -0.016 0.000 0.925 395 E CA 0.210 56.584 56.400 -0.043 0.000 0.748 395 E CB 1.032 30.717 29.700 -0.025 0.000 1.206 395 E HN 0.267 nan 8.360 nan 0.000 0.428 396 G N 4.386 113.176 108.800 -0.016 0.000 3.826 396 G HA2 -0.139 3.830 3.960 0.015 0.000 0.194 396 G HA3 -0.139 3.830 3.960 0.015 0.000 0.194 396 G C -2.357 172.542 174.900 -0.001 0.000 2.087 396 G CA -0.804 44.296 45.100 0.001 0.000 1.230 396 G HN 0.367 nan 8.290 nan 0.000 0.393 397 P HA 0.311 nan 4.420 nan 0.000 0.263 397 P C -0.040 177.253 177.300 -0.012 0.000 1.195 397 P CA 0.260 63.356 63.100 -0.006 0.000 0.762 397 P CB 0.258 31.950 31.700 -0.014 0.000 0.799 398 E N 6.787 126.985 120.200 -0.005 0.000 2.465 398 E HA -0.041 4.318 4.350 0.015 0.000 0.260 398 E C -1.437 175.158 176.600 -0.009 0.000 0.980 398 E CA -1.379 55.017 56.400 -0.006 0.000 0.927 398 E CB -0.137 29.562 29.700 -0.001 0.000 0.934 398 E HN 0.371 nan 8.360 nan 0.000 0.459 399 P HA -0.355 nan 4.420 nan 0.000 0.219 399 P C 1.394 178.693 177.300 -0.003 0.000 1.151 399 P CA 2.027 65.121 63.100 -0.011 0.000 0.850 399 P CB 0.005 31.698 31.700 -0.010 0.000 0.784 400 S N 0.363 116.062 115.700 -0.001 0.000 2.353 400 S HA -0.265 4.214 4.470 0.015 0.000 0.222 400 S C 2.325 176.928 174.600 0.005 0.000 1.035 400 S CA 1.474 59.675 58.200 0.002 0.000 1.025 400 S CB -1.491 61.710 63.200 0.001 0.000 0.902 400 S HN 0.282 nan 8.310 nan 0.000 0.440 401 Q N 0.526 120.328 119.800 0.004 0.000 2.311 401 Q HA 0.193 4.542 4.340 0.015 0.000 0.203 401 Q C 1.665 177.674 176.000 0.015 0.000 0.954 401 Q CA 0.464 56.273 55.803 0.009 0.000 0.885 401 Q CB -0.162 28.579 28.738 0.005 0.000 0.963 401 Q HN 0.589 nan 8.270 nan 0.000 0.471 402 L N 1.080 122.306 121.223 0.005 0.000 2.693 402 L HA 0.041 4.390 4.340 0.015 0.000 0.242 402 L C 0.962 177.848 176.870 0.027 0.000 1.157 402 L CA 0.079 54.919 54.840 -0.001 0.000 0.929 402 L CB 0.039 42.077 42.059 -0.035 0.000 1.103 402 L HN 0.023 nan 8.230 nan 0.000 0.430 403 K N 0.608 121.031 120.400 0.038 0.000 2.476 403 K HA 0.124 4.453 4.320 0.015 0.000 0.196 403 K C -1.520 175.128 176.600 0.080 0.000 1.025 403 K CA -0.410 55.907 56.287 0.049 0.000 1.138 403 K CB -0.199 32.317 32.500 0.027 0.000 0.860 403 K HN 0.262 nan 8.250 nan 0.000 0.515 404 P HA 0.079 nan 4.420 nan 0.000 0.236 404 P C 0.443 177.890 177.300 0.246 0.000 1.749 404 P CA 0.096 63.283 63.100 0.144 0.000 0.994 404 P CB -0.207 31.581 31.700 0.147 0.000 1.599 405 L N -1.629 119.748 121.223 0.256 0.000 2.600 405 L HA 0.131 4.480 4.340 0.015 0.000 0.213 405 L C 2.215 179.163 176.870 0.131 0.000 1.045 405 L CA 0.318 55.369 54.840 0.351 0.000 0.863 405 L CB -1.704 40.603 42.059 0.413 0.000 1.189 405 L HN -0.157 nan 8.230 nan 0.000 0.484 406 V N -0.228 119.740 119.914 0.091 0.000 2.216 406 V HA -0.189 3.940 4.120 0.015 0.000 0.242 406 V C 2.324 178.427 176.094 0.016 0.000 1.042 406 V CA 1.707 64.033 62.300 0.042 0.000 0.991 406 V CB -1.069 30.767 31.823 0.023 0.000 0.633 406 V HN 0.392 nan 8.190 nan 0.000 0.449 407 I N -0.136 120.439 120.570 0.009 0.000 2.288 407 I HA -0.288 3.890 4.170 0.015 0.000 0.206 407 I C 3.059 179.165 176.117 -0.019 0.000 0.973 407 I CA 2.388 63.684 61.300 -0.007 0.000 1.310 407 I CB -0.832 37.165 38.000 -0.005 0.000 1.026 407 I HN 0.385 nan 8.210 nan 0.000 0.380 408 Q N 0.454 120.237 119.800 -0.028 0.000 1.990 408 Q HA -0.150 4.199 4.340 0.015 0.000 0.200 408 Q C 2.256 178.197 176.000 -0.099 0.000 0.980 408 Q CA 1.883 57.653 55.803 -0.056 0.000 0.832 408 Q CB -0.624 28.079 28.738 -0.059 0.000 0.897 408 Q HN 0.637 nan 8.270 nan 0.000 0.427 409 A N 1.585 124.311 122.820 -0.157 0.000 1.849 409 A HA -0.269 4.060 4.320 0.015 0.000 0.216 409 A C 2.087 179.582 177.584 -0.147 0.000 1.225 409 A CA 2.216 54.078 52.037 -0.291 0.000 0.653 409 A CB -0.830 17.845 19.000 -0.541 0.000 0.844 409 A HN 0.300 nan 8.150 nan 0.000 0.453 410 M N -0.090 119.478 119.600 -0.054 0.000 2.622 410 M HA -0.225 4.264 4.480 0.015 0.000 0.257 410 M C 0.022 176.315 176.300 -0.011 0.000 1.047 410 M CA 2.843 58.141 55.300 -0.004 0.000 1.054 410 M CB -2.703 29.910 32.600 0.022 0.000 1.295 410 M HN 0.387 nan 8.290 nan 0.000 0.462 411 P HA -0.149 nan 4.420 nan 0.000 0.215 411 P C 1.344 178.634 177.300 -0.016 0.000 1.157 411 P CA 2.238 65.331 63.100 -0.012 0.000 0.874 411 P CB -0.528 31.162 31.700 -0.016 0.000 0.790 412 T N 0.695 115.227 114.554 -0.036 0.000 2.777 412 T HA -0.033 4.325 4.350 0.015 0.000 0.266 412 T C 2.089 176.777 174.700 -0.020 0.000 1.040 412 T CA 0.861 62.940 62.100 -0.034 0.000 1.141 412 T CB -0.917 67.914 68.868 -0.061 0.000 0.868 412 T HN 0.051 nan 8.240 nan 0.000 0.444 413 L N 0.260 121.464 121.223 -0.031 0.000 2.127 413 L HA -0.041 4.308 4.340 0.015 0.000 0.211 413 L C 2.403 179.294 176.870 0.035 0.000 1.089 413 L CA 1.133 55.979 54.840 0.010 0.000 0.757 413 L CB -0.581 41.492 42.059 0.024 0.000 0.899 413 L HN 0.296 nan 8.230 nan 0.000 0.434 414 I N -0.674 119.910 120.570 0.025 0.000 2.286 414 I HA -0.217 3.962 4.170 0.015 0.000 0.245 414 I C 2.364 178.498 176.117 0.028 0.000 1.104 414 I CA 1.043 62.362 61.300 0.030 0.000 1.397 414 I CB -0.209 37.806 38.000 0.024 0.000 1.072 414 I HN 0.245 nan 8.210 nan 0.000 0.417 415 E N 1.047 121.259 120.200 0.020 0.000 2.051 415 E HA -0.198 4.161 4.350 0.015 0.000 0.192 415 E C 2.257 178.875 176.600 0.030 0.000 0.991 415 E CA 1.127 57.539 56.400 0.021 0.000 0.799 415 E CB -0.157 29.551 29.700 0.013 0.000 0.748 415 E HN 0.432 nan 8.360 nan 0.000 0.449 416 L N 0.493 121.738 121.223 0.036 0.000 2.447 416 L HA -0.173 4.176 4.340 0.015 0.000 0.225 416 L C 2.262 179.167 176.870 0.058 0.000 1.148 416 L CA 0.670 55.541 54.840 0.052 0.000 0.808 416 L CB -0.262 41.836 42.059 0.064 0.000 0.928 416 L HN 0.248 nan 8.230 nan 0.000 0.448 417 M N -0.944 118.688 119.600 0.052 0.000 2.619 417 M HA -0.096 4.393 4.480 0.015 0.000 0.251 417 M C 1.070 177.393 176.300 0.038 0.000 1.106 417 M CA 1.271 56.602 55.300 0.052 0.000 1.086 417 M CB 0.073 32.704 32.600 0.052 0.000 1.465 417 M HN 0.079 nan 8.290 nan 0.000 0.506 418 K N -0.345 120.075 120.400 0.032 0.000 2.478 418 K HA 0.147 4.476 4.320 0.015 0.000 0.205 418 K C -0.460 176.153 176.600 0.021 0.000 1.033 418 K CA -0.216 56.085 56.287 0.023 0.000 1.091 418 K CB 0.271 32.783 32.500 0.020 0.000 0.844 418 K HN 0.087 nan 8.250 nan 0.000 0.507 419 D N 1.279 121.696 120.400 0.028 0.000 2.423 419 D HA 0.004 4.653 4.640 0.015 0.000 0.238 419 D C -1.588 174.718 176.300 0.010 0.000 1.142 419 D CA -1.617 52.401 54.000 0.031 0.000 0.884 419 D CB 1.108 41.939 40.800 0.051 0.000 1.199 419 D HN -0.155 nan 8.370 nan 0.000 0.438 420 P HA -0.079 nan 4.420 nan 0.000 0.218 420 P C -0.199 177.065 177.300 -0.059 0.000 1.148 420 P CA 0.698 63.788 63.100 -0.017 0.000 0.822 420 P CB 0.184 31.883 31.700 -0.003 0.000 0.784 421 S N -0.575 115.084 115.700 -0.070 0.000 2.499 421 S HA 0.148 4.627 4.470 0.015 0.000 0.275 421 S C 1.332 175.852 174.600 -0.134 0.000 1.257 421 S CA -0.611 57.482 58.200 -0.179 0.000 1.050 421 S CB 0.417 63.490 63.200 -0.212 0.000 0.937 421 S HN -0.061 nan 8.310 nan 0.000 0.490 422 V N 4.754 124.564 119.914 -0.173 0.000 2.427 422 V HA -0.036 4.093 4.120 0.015 0.000 0.248 422 V C 1.987 178.030 176.094 -0.085 0.000 1.051 422 V CA 1.590 63.827 62.300 -0.106 0.000 1.048 422 V CB -1.309 30.451 31.823 -0.104 0.000 0.666 422 V HN 0.694 nan 8.190 nan 0.000 0.456 423 V N 0.566 120.386 119.914 -0.155 0.000 2.255 423 V HA -0.228 3.901 4.120 0.015 0.000 0.247 423 V C 2.715 178.838 176.094 0.049 0.000 1.051 423 V CA 2.279 64.544 62.300 -0.059 0.000 1.018 423 V CB -0.761 31.011 31.823 -0.086 0.000 0.641 423 V HN 0.454 nan 8.190 nan 0.000 0.445 424 V N -0.148 119.814 119.914 0.080 0.000 2.332 424 V HA -0.310 3.818 4.120 0.015 0.000 0.248 424 V C 2.610 178.764 176.094 0.101 0.000 1.055 424 V CA 2.266 64.647 62.300 0.136 0.000 1.038 424 V CB -0.859 31.055 31.823 0.152 0.000 0.651 424 V HN 0.464 nan 8.190 nan 0.000 0.450 425 R N -0.076 120.460 120.500 0.060 0.000 2.080 425 R HA -0.192 4.157 4.340 0.015 0.000 0.236 425 R C 2.151 178.501 176.300 0.082 0.000 1.137 425 R CA 2.058 58.194 56.100 0.060 0.000 0.943 425 R CB -0.577 29.741 30.300 0.030 0.000 0.846 425 R HN 0.508 nan 8.270 nan 0.000 0.431 426 D N -0.443 119.998 120.400 0.068 0.000 2.123 426 D HA -0.123 4.526 4.640 0.015 0.000 0.196 426 D C 1.882 178.268 176.300 0.144 0.000 0.992 426 D CA 1.854 55.907 54.000 0.087 0.000 0.833 426 D CB -0.413 40.416 40.800 0.048 0.000 0.954 426 D HN 0.301 nan 8.370 nan 0.000 0.455 427 T N -0.005 114.630 114.554 0.134 0.000 2.821 427 T HA -0.026 4.333 4.350 0.015 0.000 0.267 427 T C 2.057 176.936 174.700 0.297 0.000 1.046 427 T CA 1.212 63.428 62.100 0.192 0.000 1.139 427 T CB -0.318 68.633 68.868 0.138 0.000 0.871 427 T HN 0.176 nan 8.240 nan 0.000 0.454 428 A N 2.005 124.954 122.820 0.215 0.000 1.858 428 A HA 0.182 4.511 4.320 0.015 0.000 0.216 428 A C 2.765 180.469 177.584 0.200 0.000 1.190 428 A CA 1.868 54.024 52.037 0.199 0.000 0.617 428 A CB -1.386 17.695 19.000 0.135 0.000 0.827 428 A HN 0.536 nan 8.150 nan 0.000 0.443 429 A N -1.432 121.494 122.820 0.177 0.000 1.892 429 A HA -0.233 4.096 4.320 0.015 0.000 0.218 429 A C 2.005 179.705 177.584 0.193 0.000 1.188 429 A CA 1.838 53.968 52.037 0.154 0.000 0.631 429 A CB -1.107 17.973 19.000 0.133 0.000 0.822 429 A HN 0.901 nan 8.150 nan 0.000 0.447 430 W N 1.477 122.814 121.300 0.062 0.000 2.317 430 W HA -0.235 4.435 4.660 0.017 0.000 0.318 430 W C 2.364 178.924 176.519 0.068 0.000 1.227 430 W CA 3.146 60.527 57.345 0.060 0.000 1.269 430 W CB -0.738 28.759 29.460 0.062 0.000 1.155 430 W HN 0.355 nan 8.180 nan 0.000 0.484 431 T N 0.248 114.939 114.554 0.228 0.000 2.674 431 T HA -0.248 4.111 4.350 0.015 0.000 0.265 431 T C 1.848 176.531 174.700 -0.028 0.000 1.039 431 T CA 2.091 64.215 62.100 0.040 0.000 1.150 431 T CB -1.215 67.838 68.868 0.308 0.000 0.864 431 T HN 0.058 nan 8.240 nan 0.000 0.427 432 V N 1.884 121.836 119.914 0.064 0.000 2.324 432 V HA -0.157 3.972 4.120 0.015 0.000 0.250 432 V C 2.959 179.040 176.094 -0.022 0.000 1.060 432 V CA 2.045 64.372 62.300 0.046 0.000 1.042 432 V CB -1.527 30.336 31.823 0.066 0.000 0.650 432 V HN 0.664 nan 8.190 nan 0.000 0.450 433 G N -0.478 108.289 108.800 -0.054 0.000 2.440 433 G HA2 -0.266 3.703 3.960 0.015 0.000 0.218 433 G HA3 -0.266 3.703 3.960 0.015 0.000 0.218 433 G C 1.747 176.555 174.900 -0.154 0.000 1.154 433 G CA 0.805 45.854 45.100 -0.085 0.000 0.767 433 G HN 0.446 nan 8.290 nan 0.000 0.552 434 R N -0.256 120.075 120.500 -0.283 0.000 2.115 434 R HA 0.117 4.466 4.340 0.015 0.000 0.230 434 R C 2.544 178.730 176.300 -0.189 0.000 1.111 434 R CA 0.745 56.655 56.100 -0.317 0.000 0.976 434 R CB -0.296 29.673 30.300 -0.552 0.000 0.870 434 R HN 0.390 nan 8.270 nan 0.000 0.445 435 I N -0.002 120.490 120.570 -0.130 0.000 2.286 435 I HA -0.337 3.842 4.170 0.015 0.000 0.248 435 I C 2.123 178.214 176.117 -0.043 0.000 1.115 435 I CA 0.930 62.193 61.300 -0.062 0.000 1.392 435 I CB -0.318 37.692 38.000 0.017 0.000 1.065 435 I HN 0.282 nan 8.210 nan 0.000 0.418 436 C N 0.795 120.071 119.300 -0.041 0.000 2.422 436 C HA -0.111 4.358 4.460 0.015 0.000 0.279 436 C C 2.631 177.601 174.990 -0.033 0.000 1.305 436 C CA 0.594 59.597 59.018 -0.025 0.000 1.757 436 C CB -1.011 26.717 27.740 -0.021 0.000 1.962 436 C HN 0.498 nan 8.230 nan 0.000 0.499 437 E N 0.497 120.663 120.200 -0.056 0.000 2.107 437 E HA -0.132 4.227 4.350 0.015 0.000 0.191 437 E C 1.986 178.558 176.600 -0.046 0.000 0.982 437 E CA 0.831 57.199 56.400 -0.054 0.000 0.809 437 E CB -0.447 29.207 29.700 -0.076 0.000 0.756 437 E HN 0.602 nan 8.360 nan 0.000 0.459 438 L N 0.903 122.093 121.223 -0.055 0.000 2.270 438 L HA -0.022 4.327 4.340 0.015 0.000 0.210 438 L C 2.072 178.926 176.870 -0.026 0.000 1.104 438 L CA 0.615 55.427 54.840 -0.046 0.000 0.804 438 L CB -0.224 41.795 42.059 -0.066 0.000 0.937 438 L HN 0.022 nan 8.230 nan 0.000 0.450 439 L N 0.793 122.006 121.223 -0.017 0.000 1.997 439 L HA -0.191 4.158 4.340 0.015 0.000 0.216 439 L C -0.071 176.801 176.870 0.002 0.000 1.074 439 L CA 2.485 57.325 54.840 -0.001 0.000 0.763 439 L CB -2.387 39.677 42.059 0.008 0.000 0.890 439 L HN 0.219 nan 8.230 nan 0.000 0.434 440 P HA -0.154 nan 4.420 nan 0.000 0.218 440 P C 1.435 178.735 177.300 -0.000 0.000 1.146 440 P CA 1.056 64.157 63.100 0.002 0.000 0.813 440 P CB 0.024 31.723 31.700 -0.001 0.000 0.778 441 E N -0.335 119.861 120.200 -0.006 0.000 2.118 441 E HA -0.114 4.245 4.350 0.015 0.000 0.195 441 E C 1.306 177.905 176.600 -0.002 0.000 0.992 441 E CA 1.207 57.603 56.400 -0.007 0.000 0.804 441 E CB -0.665 29.028 29.700 -0.013 0.000 0.741 441 E HN 0.168 nan 8.360 nan 0.000 0.458 442 A N 0.509 123.329 122.820 -0.000 0.000 3.181 442 A HA 0.508 4.836 4.320 0.015 0.000 0.293 442 A C 1.565 179.154 177.584 0.009 0.000 1.346 442 A CA 0.552 52.591 52.037 0.004 0.000 1.018 442 A CB -0.162 18.841 19.000 0.005 0.000 1.093 442 A HN 0.131 nan 8.150 nan 0.000 0.629 443 A N 1.136 123.962 122.820 0.010 0.000 2.104 443 A HA -0.150 4.179 4.320 0.015 0.000 0.223 443 A C 1.448 179.045 177.584 0.023 0.000 1.164 443 A CA 1.104 53.151 52.037 0.017 0.000 0.659 443 A CB -1.163 17.845 19.000 0.014 0.000 0.808 443 A HN 1.511 nan 8.150 nan 0.000 0.465 444 I N -2.107 118.472 120.570 0.016 0.000 3.739 444 I HA -0.132 4.047 4.170 0.015 0.000 0.306 444 I C -0.117 176.012 176.117 0.020 0.000 1.232 444 I CA 1.023 62.331 61.300 0.013 0.000 1.554 444 I CB -1.029 36.973 38.000 0.002 0.000 1.520 444 I HN 0.374 nan 8.210 nan 0.000 0.609 445 N N 3.796 122.521 118.700 0.041 0.000 5.656 445 N HA -0.115 4.634 4.740 0.015 0.000 0.296 445 N C -0.662 174.923 175.510 0.126 0.000 0.702 445 N CA -0.051 53.049 53.050 0.083 0.000 0.876 445 N CB -0.275 38.250 38.487 0.064 0.000 1.863 445 N HN 0.871 nan 8.380 nan 0.000 0.761 446 D N 0.740 121.196 120.400 0.095 0.000 2.390 446 D HA 0.103 4.752 4.640 0.015 0.000 0.236 446 D C 1.337 177.687 176.300 0.082 0.000 1.189 446 D CA 0.959 55.001 54.000 0.070 0.000 0.887 446 D CB 1.084 41.911 40.800 0.044 0.000 1.198 446 D HN 0.379 nan 8.370 nan 0.000 0.444 447 V N 2.749 122.679 119.914 0.027 0.000 3.669 447 V HA -0.333 3.796 4.120 0.015 0.000 0.202 447 V C -0.259 175.759 176.094 -0.126 0.000 0.483 447 V CA 2.064 64.336 62.300 -0.047 0.000 1.003 447 V CB -1.440 30.334 31.823 -0.081 0.000 1.111 447 V HN 0.730 nan 8.190 nan 0.000 1.168 448 Y N -2.014 118.288 120.300 0.003 0.000 2.498 448 Y HA 0.335 4.894 4.550 0.015 0.000 0.278 448 Y C 1.420 177.323 175.900 0.005 0.000 1.148 448 Y CA 0.628 58.730 58.100 0.004 0.000 1.126 448 Y CB 0.230 38.693 38.460 0.004 0.000 1.320 448 Y HN 0.258 nan 8.280 nan 0.000 0.538 449 L N -0.525 120.798 121.223 0.167 0.000 2.131 449 L HA 0.010 4.359 4.340 0.015 0.000 0.206 449 L C 2.107 179.015 176.870 0.062 0.000 1.087 449 L CA 1.511 56.409 54.840 0.096 0.000 0.767 449 L CB -0.267 41.832 42.059 0.066 0.000 0.917 449 L HN 0.241 nan 8.230 nan 0.000 0.441 450 A N 1.325 124.172 122.820 0.044 0.000 1.832 450 A HA -0.067 4.262 4.320 0.015 0.000 0.214 450 A C -0.132 177.458 177.584 0.010 0.000 1.200 450 A CA 1.397 53.444 52.037 0.017 0.000 0.610 450 A CB -2.023 16.977 19.000 0.001 0.000 0.842 450 A HN 0.382 nan 8.150 nan 0.000 0.444 451 P HA -0.185 nan 4.420 nan 0.000 0.216 451 P C 1.696 179.008 177.300 0.020 0.000 1.150 451 P CA 1.407 64.498 63.100 -0.015 0.000 0.843 451 P CB -0.194 31.465 31.700 -0.069 0.000 0.787 452 L N -0.143 121.112 121.223 0.053 0.000 1.970 452 L HA -0.153 4.195 4.340 0.015 0.000 0.212 452 L C 2.697 179.591 176.870 0.039 0.000 1.071 452 L CA 1.745 56.622 54.840 0.063 0.000 0.751 452 L CB -1.616 40.493 42.059 0.084 0.000 0.889 452 L HN -0.183 nan 8.230 nan 0.000 0.432 453 L N -0.852 120.390 121.223 0.033 0.000 2.043 453 L HA -0.303 4.046 4.340 0.015 0.000 0.212 453 L C 2.694 179.574 176.870 0.016 0.000 1.075 453 L CA 1.682 56.534 54.840 0.021 0.000 0.752 453 L CB -0.655 41.414 42.059 0.016 0.000 0.891 453 L HN 0.466 nan 8.230 nan 0.000 0.432 454 Q N -0.897 118.911 119.800 0.013 0.000 1.975 454 Q HA -0.232 4.117 4.340 0.015 0.000 0.205 454 Q C 2.497 178.504 176.000 0.011 0.000 0.990 454 Q CA 2.146 57.954 55.803 0.008 0.000 0.845 454 Q CB -0.391 28.347 28.738 0.001 0.000 0.913 454 Q HN 0.598 nan 8.270 nan 0.000 0.420 455 C N 0.783 120.092 119.300 0.014 0.000 2.413 455 C HA -0.176 4.293 4.460 0.015 0.000 0.278 455 C C 2.671 177.673 174.990 0.020 0.000 1.224 455 C CA 0.497 59.525 59.018 0.017 0.000 1.732 455 C CB -1.277 26.477 27.740 0.022 0.000 2.050 455 C HN 0.493 nan 8.230 nan 0.000 0.463 456 L N 0.459 121.696 121.223 0.024 0.000 2.010 456 L HA -0.262 4.087 4.340 0.015 0.000 0.219 456 L C 2.538 179.420 176.870 0.021 0.000 1.077 456 L CA 1.856 56.711 54.840 0.025 0.000 0.773 456 L CB -0.587 41.487 42.059 0.026 0.000 0.892 456 L HN 0.392 nan 8.230 nan 0.000 0.436 457 I N -0.384 120.196 120.570 0.017 0.000 2.191 457 I HA -0.354 3.825 4.170 0.015 0.000 0.248 457 I C 0.926 177.053 176.117 0.016 0.000 1.061 457 I CA 1.239 62.547 61.300 0.014 0.000 1.329 457 I CB -0.302 37.704 38.000 0.011 0.000 1.024 457 I HN 0.328 nan 8.210 nan 0.000 0.423 458 E N 1.388 121.598 120.200 0.016 0.000 1.775 458 E HA 0.359 4.718 4.350 0.015 0.000 0.266 458 E C 0.228 176.841 176.600 0.021 0.000 1.191 458 E CA 0.045 56.455 56.400 0.017 0.000 1.048 458 E CB -0.044 29.665 29.700 0.015 0.000 1.081 458 E HN 0.493 nan 8.360 nan 0.000 0.434 459 G N 0.000 108.815 108.800 0.024 0.000 5.446 459 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 459 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 459 G CA 0.000 45.118 45.100 0.030 0.000 0.502 459 G HN 0.000 nan 8.290 nan 0.000 0.925