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 6xia_1_A DATA FIRST_RESID 1 DATA SEQUENCE NYQPTPEDRF TFGLWTVGWE GRDPFGDATR TALDPVESVR RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDSERYEH VKRFRQALDD TGMKVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA ETYVAWGGRE GAESGGAKDV DATA SEQUENCE RDALDRMKEA FDLLGEYVTS QGYDIRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQNG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYS GPRHFDFKPP RTEDFDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELARP TAADGLQALL DATA SEQUENCE DDRSAFEEFD VDAAAARGMA FERLDQLAMD HLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.545 175.510 0.058 0.000 1.280 1 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 1 N CB 0.000 38.359 38.487 -0.213 0.000 1.341 2 Y N -0.778 119.560 120.300 0.063 0.000 2.976 2 Y HA -0.193 4.364 4.550 0.012 0.000 0.209 2 Y C 0.186 176.146 175.900 0.100 0.000 1.200 2 Y CA 0.801 58.954 58.100 0.088 0.000 0.840 2 Y CB -1.852 36.657 38.460 0.082 0.000 1.185 2 Y HN 0.578 nan 8.280 nan 0.000 0.445 3 Q N 2.856 122.760 119.800 0.174 0.000 2.274 3 Q HA 0.418 4.764 4.340 0.010 0.000 0.256 3 Q C -2.227 173.890 176.000 0.195 0.000 0.927 3 Q CA -2.011 53.886 55.803 0.158 0.000 0.939 3 Q CB 0.976 29.773 28.738 0.098 0.000 1.201 3 Q HN 0.155 nan 8.270 nan 0.000 0.426 4 P HA 0.254 nan 4.420 nan 0.000 0.277 4 P C -1.114 176.321 177.300 0.225 0.000 1.240 4 P CA -0.413 62.882 63.100 0.325 0.000 0.798 4 P CB 1.297 33.267 31.700 0.450 0.000 0.979 5 T N -2.806 111.865 114.554 0.196 0.000 2.906 5 T HA 0.441 4.796 4.350 0.010 0.000 0.295 5 T C -2.311 172.463 174.700 0.123 0.000 1.075 5 T CA -2.216 59.964 62.100 0.132 0.000 1.005 5 T CB 1.338 70.255 68.868 0.082 0.000 1.136 5 T HN -0.020 nan 8.240 nan 0.000 0.498 6 P HA -0.148 nan 4.420 nan 0.000 0.217 6 P C 1.196 178.553 177.300 0.094 0.000 1.148 6 P CA 1.163 64.374 63.100 0.184 0.000 0.834 6 P CB 0.107 31.912 31.700 0.173 0.000 0.783 7 E N -0.442 119.766 120.200 0.013 0.000 2.401 7 E HA -0.188 4.168 4.350 0.010 0.000 0.199 7 E C 0.885 177.359 176.600 -0.211 0.000 1.023 7 E CA 0.710 57.061 56.400 -0.081 0.000 0.859 7 E CB -0.365 29.307 29.700 -0.048 0.000 0.780 7 E HN 0.213 nan 8.360 nan 0.000 0.523 8 D N 0.574 120.817 120.400 -0.261 0.000 2.363 8 D HA -0.052 4.593 4.640 0.010 0.000 0.220 8 D C 0.204 175.994 176.300 -0.851 0.000 0.994 8 D CA 0.274 53.926 54.000 -0.579 0.000 0.890 8 D CB 0.175 40.557 40.800 -0.697 0.000 0.906 8 D HN 0.101 nan 8.370 nan 0.000 0.530 9 R N -0.070 120.070 120.500 -0.600 0.000 3.531 9 R HA -0.187 4.159 4.340 0.010 0.000 0.280 9 R C -0.782 175.279 176.300 -0.399 0.000 1.130 9 R CA 0.308 56.020 56.100 -0.646 0.000 0.757 9 R CB -2.716 27.198 30.300 -0.642 0.000 1.218 9 R HN 0.124 nan 8.270 nan 0.000 0.454 10 F N 0.922 120.841 119.950 -0.051 0.000 2.438 10 F HA 0.302 4.835 4.527 0.010 0.000 0.356 10 F C 1.563 177.419 175.800 0.093 0.000 1.099 10 F CA -0.006 57.973 58.000 -0.035 0.000 1.185 10 F CB 1.170 40.268 39.000 0.163 0.000 1.115 10 F HN 0.033 nan 8.300 nan 0.000 0.526 11 T N 0.029 114.654 114.554 0.118 0.000 2.916 11 T HA 0.824 5.180 4.350 0.010 0.000 0.292 11 T C -1.092 173.602 174.700 -0.009 0.000 1.055 11 T CA -0.838 61.415 62.100 0.255 0.000 1.009 11 T CB 1.783 70.859 68.868 0.347 0.000 1.118 11 T HN 0.175 nan 8.240 nan 0.000 0.497 12 F N -0.349 119.763 119.950 0.269 0.000 2.578 12 F HA 0.669 5.202 4.527 0.010 0.000 0.311 12 F C 0.786 176.592 175.800 0.011 0.000 1.094 12 F CA -0.812 57.236 58.000 0.080 0.000 0.923 12 F CB 2.252 41.357 39.000 0.175 0.000 1.230 12 F HN 1.044 nan 8.300 nan 0.000 0.450 13 G N 2.082 110.749 108.800 -0.222 0.000 2.467 13 G HA2 0.379 4.345 3.960 0.010 0.000 0.257 13 G HA3 0.379 4.345 3.960 0.010 0.000 0.257 13 G C 0.790 175.456 174.900 -0.390 0.000 1.227 13 G CA -0.531 44.093 45.100 -0.792 0.000 0.835 13 G HN 0.813 nan 8.290 nan 0.000 0.556 14 L N 0.526 121.790 121.223 0.067 0.000 2.127 14 L HA -0.095 4.251 4.340 0.010 0.000 0.211 14 L C 2.471 179.494 176.870 0.256 0.000 1.089 14 L CA 1.456 56.447 54.840 0.252 0.000 0.757 14 L CB -0.224 42.067 42.059 0.387 0.000 0.899 14 L HN 0.940 nan 8.230 nan 0.000 0.434 15 W N -0.392 121.092 121.300 0.307 0.000 3.077 15 W HA -0.011 4.653 4.660 0.007 0.000 0.245 15 W C 2.133 178.771 176.519 0.198 0.000 1.316 15 W CA 0.740 58.248 57.345 0.271 0.000 1.537 15 W CB -1.190 28.463 29.460 0.323 0.000 1.131 15 W HN 0.043 nan 8.180 nan 0.000 0.695 16 T N -0.488 113.864 114.554 -0.337 0.000 2.739 16 T HA -0.185 4.171 4.350 0.010 0.000 0.246 16 T C 1.880 176.434 174.700 -0.244 0.000 1.058 16 T CA 2.079 63.961 62.100 -0.363 0.000 1.184 16 T CB -1.201 67.445 68.868 -0.370 0.000 0.887 16 T HN 0.299 nan 8.240 nan 0.000 0.408 17 V N 0.307 120.132 119.914 -0.148 0.000 2.720 17 V HA 0.245 4.371 4.120 0.010 0.000 0.256 17 V C 2.555 178.635 176.094 -0.023 0.000 1.082 17 V CA 1.541 63.742 62.300 -0.166 0.000 1.101 17 V CB -1.672 30.047 31.823 -0.174 0.000 0.693 17 V HN 0.650 nan 8.190 nan 0.000 0.479 18 G N -1.268 107.596 108.800 0.107 0.000 2.985 18 G HA2 -0.087 3.879 3.960 0.010 0.000 0.209 18 G HA3 -0.087 3.879 3.960 0.010 0.000 0.209 18 G C 0.278 175.324 174.900 0.244 0.000 1.165 18 G CA -0.315 44.903 45.100 0.198 0.000 0.776 18 G HN 0.656 nan 8.290 nan 0.000 0.541 19 W N 2.149 123.465 121.300 0.026 0.000 2.397 19 W HA 0.251 4.920 4.660 0.014 0.000 0.327 19 W C 0.851 177.370 176.519 -0.000 0.000 1.421 19 W CA -0.573 56.790 57.345 0.031 0.000 1.288 19 W CB 0.605 30.054 29.460 -0.019 0.000 1.312 19 W HN 0.196 nan 8.180 nan 0.000 0.559 20 E N 3.540 123.483 120.200 -0.427 0.000 2.482 20 E HA 0.073 4.428 4.350 0.010 0.000 0.196 20 E C 1.614 177.683 176.600 -0.884 0.000 1.047 20 E CA 0.703 56.808 56.400 -0.492 0.000 0.869 20 E CB -0.002 29.546 29.700 -0.252 0.000 0.836 20 E HN 0.923 nan 8.360 nan 0.000 0.520 21 G N 2.040 109.675 108.800 -1.941 0.000 2.141 21 G HA2 -0.275 3.691 3.960 0.010 0.000 0.231 21 G HA3 -0.275 3.691 3.960 0.010 0.000 0.231 21 G C 0.078 174.442 174.900 -0.893 0.000 0.984 21 G CA -0.339 43.638 45.100 -1.873 0.000 0.660 21 G HN 0.113 nan 8.290 nan 0.000 0.525 22 R N 1.107 121.274 120.500 -0.554 0.000 2.389 22 R HA 0.474 4.820 4.340 0.010 0.000 0.295 22 R C 0.062 176.483 176.300 0.202 0.000 1.075 22 R CA 0.552 56.596 56.100 -0.093 0.000 1.005 22 R CB 0.588 30.877 30.300 -0.019 0.000 0.987 22 R HN 0.571 nan 8.270 nan 0.000 0.452 23 D N 2.821 123.325 120.400 0.173 0.000 2.585 23 D HA 0.283 4.929 4.640 0.010 0.000 0.254 23 D C -1.959 174.395 176.300 0.091 0.000 1.067 23 D CA -1.891 52.250 54.000 0.235 0.000 1.090 23 D CB 0.548 41.524 40.800 0.294 0.000 1.408 23 D HN 0.089 nan 8.370 nan 0.000 0.554 24 P HA 0.023 nan 4.420 nan 0.000 0.222 24 P C 0.286 177.287 177.300 -0.498 0.000 1.147 24 P CA 0.966 63.912 63.100 -0.256 0.000 0.790 24 P CB -0.048 31.447 31.700 -0.342 0.000 0.780 25 F N -0.899 119.043 119.950 -0.015 0.000 2.683 25 F HA 0.520 5.050 4.527 0.006 0.000 0.306 25 F C 1.219 177.007 175.800 -0.020 0.000 1.102 25 F CA -0.223 57.764 58.000 -0.023 0.000 1.244 25 F CB 0.772 39.750 39.000 -0.038 0.000 1.029 25 F HN -0.122 nan 8.300 nan 0.000 0.545 26 G N -0.827 108.034 108.800 0.101 0.000 2.673 26 G HA2 0.362 4.328 3.960 0.010 0.000 0.292 26 G HA3 0.362 4.328 3.960 0.010 0.000 0.292 26 G C -1.752 173.147 174.900 -0.001 0.000 1.450 26 G CA -0.711 44.419 45.100 0.050 0.000 0.837 26 G HN -0.232 nan 8.290 nan 0.000 0.505 27 D N 0.139 120.524 120.400 -0.026 0.000 2.377 27 D HA 0.518 5.164 4.640 0.010 0.000 0.245 27 D C 1.031 177.267 176.300 -0.106 0.000 1.196 27 D CA 0.417 54.384 54.000 -0.055 0.000 0.962 27 D CB 1.313 42.086 40.800 -0.046 0.000 1.127 27 D HN 0.630 nan 8.370 nan 0.000 0.471 28 A N -0.073 122.669 122.820 -0.129 0.000 2.498 28 A HA 0.260 4.586 4.320 0.010 0.000 0.239 28 A C 1.137 178.604 177.584 -0.195 0.000 1.068 28 A CA 0.317 52.229 52.037 -0.209 0.000 0.766 28 A CB -0.022 18.877 19.000 -0.169 0.000 1.003 28 A HN 0.614 nan 8.150 nan 0.000 0.497 29 T N -0.432 113.961 114.554 -0.267 0.000 3.023 29 T HA 0.311 4.667 4.350 0.010 0.000 0.253 29 T C 0.632 175.180 174.700 -0.254 0.000 1.038 29 T CA 0.036 62.001 62.100 -0.225 0.000 0.962 29 T CB 0.009 68.743 68.868 -0.225 0.000 1.018 29 T HN 0.654 nan 8.240 nan 0.000 0.521 30 R N 1.574 121.902 120.500 -0.287 0.000 2.744 30 R HA 0.541 4.887 4.340 0.010 0.000 0.279 30 R C -0.323 175.921 176.300 -0.093 0.000 0.977 30 R CA -0.626 55.293 56.100 -0.302 0.000 0.906 30 R CB 1.840 31.811 30.300 -0.549 0.000 1.197 30 R HN 0.375 nan 8.270 nan 0.000 0.463 31 T N -0.811 113.790 114.554 0.078 0.000 2.828 31 T HA 0.456 4.812 4.350 0.010 0.000 0.290 31 T C 0.590 175.436 174.700 0.243 0.000 1.019 31 T CA -0.756 61.438 62.100 0.158 0.000 1.031 31 T CB 1.083 70.066 68.868 0.192 0.000 1.001 31 T HN 0.612 nan 8.240 nan 0.000 0.531 32 A N 1.406 124.316 122.820 0.150 0.000 2.445 32 A HA 0.531 4.857 4.320 0.010 0.000 0.242 32 A C -0.173 177.495 177.584 0.140 0.000 1.075 32 A CA -0.605 51.517 52.037 0.142 0.000 0.777 32 A CB -0.224 18.836 19.000 0.101 0.000 1.013 32 A HN 0.759 nan 8.150 nan 0.000 0.493 33 L N 1.612 122.918 121.223 0.138 0.000 2.309 33 L HA 0.392 4.737 4.340 0.010 0.000 0.282 33 L C -0.129 176.800 176.870 0.099 0.000 1.036 33 L CA -0.315 54.569 54.840 0.073 0.000 0.806 33 L CB 1.519 43.649 42.059 0.118 0.000 1.220 33 L HN 0.792 nan 8.230 nan 0.000 0.429 34 D N 5.284 125.730 120.400 0.077 0.000 2.351 34 D HA 0.206 4.852 4.640 0.010 0.000 0.251 34 D C -1.831 174.552 176.300 0.139 0.000 1.137 34 D CA -1.839 52.224 54.000 0.105 0.000 0.879 34 D CB 1.660 42.508 40.800 0.080 0.000 1.181 34 D HN 0.298 nan 8.370 nan 0.000 0.448 35 P HA -0.181 nan 4.420 nan 0.000 0.217 35 P C 1.497 178.957 177.300 0.267 0.000 1.151 35 P CA 0.643 63.882 63.100 0.231 0.000 0.849 35 P CB 0.249 32.065 31.700 0.193 0.000 0.787 36 V N 0.082 120.123 119.914 0.212 0.000 2.343 36 V HA -0.243 3.883 4.120 0.010 0.000 0.247 36 V C 2.535 178.674 176.094 0.074 0.000 1.051 36 V CA 2.081 64.466 62.300 0.142 0.000 1.036 36 V CB -1.094 30.790 31.823 0.103 0.000 0.654 36 V HN 0.233 nan 8.190 nan 0.000 0.451 37 E N 0.031 120.270 120.200 0.066 0.000 2.072 37 E HA -0.172 4.184 4.350 0.010 0.000 0.191 37 E C 2.285 178.896 176.600 0.019 0.000 0.985 37 E CA 1.417 57.824 56.400 0.013 0.000 0.801 37 E CB -0.072 29.628 29.700 -0.000 0.000 0.750 37 E HN 0.585 nan 8.360 nan 0.000 0.452 38 S N 0.083 115.860 115.700 0.129 0.000 2.368 38 S HA -0.134 4.342 4.470 0.010 0.000 0.225 38 S C 2.023 176.689 174.600 0.110 0.000 1.030 38 S CA 1.108 59.435 58.200 0.211 0.000 0.999 38 S CB -0.167 63.208 63.200 0.291 0.000 0.844 38 S HN 0.155 nan 8.310 nan 0.000 0.459 39 V N 2.189 122.173 119.914 0.117 0.000 2.287 39 V HA -0.221 3.905 4.120 0.010 0.000 0.248 39 V C 2.486 178.563 176.094 -0.029 0.000 1.053 39 V CA 1.757 64.094 62.300 0.061 0.000 1.027 39 V CB -0.632 31.203 31.823 0.020 0.000 0.646 39 V HN 0.396 nan 8.190 nan 0.000 0.447 40 R N -0.403 120.059 120.500 -0.063 0.000 2.073 40 R HA -0.106 4.240 4.340 0.010 0.000 0.234 40 R C 2.565 178.747 176.300 -0.196 0.000 1.134 40 R CA 1.296 57.328 56.100 -0.113 0.000 0.952 40 R CB -0.390 29.847 30.300 -0.106 0.000 0.850 40 R HN 0.414 nan 8.270 nan 0.000 0.433 41 R N 0.808 121.115 120.500 -0.322 0.000 2.081 41 R HA -0.085 4.261 4.340 0.010 0.000 0.235 41 R C 2.377 178.404 176.300 -0.456 0.000 1.131 41 R CA 1.122 56.850 56.100 -0.619 0.000 0.960 41 R CB -0.582 28.883 30.300 -1.391 0.000 0.856 41 R HN 0.290 nan 8.270 nan 0.000 0.436 42 L N 0.254 121.325 121.223 -0.253 0.000 2.093 42 L HA -0.112 4.234 4.340 0.010 0.000 0.208 42 L C 2.702 179.549 176.870 -0.038 0.000 1.085 42 L CA 1.174 55.949 54.840 -0.109 0.000 0.755 42 L CB -0.631 41.429 42.059 0.002 0.000 0.904 42 L HN 0.161 nan 8.230 nan 0.000 0.435 43 A N -0.475 122.320 122.820 -0.043 0.000 1.908 43 A HA -0.212 4.114 4.320 0.010 0.000 0.218 43 A C 2.228 179.796 177.584 -0.027 0.000 1.181 43 A CA 1.488 53.516 52.037 -0.014 0.000 0.627 43 A CB -0.386 18.592 19.000 -0.036 0.000 0.818 43 A HN 0.333 nan 8.150 nan 0.000 0.445 44 E N -0.114 120.035 120.200 -0.085 0.000 2.153 44 E HA -0.119 4.237 4.350 0.010 0.000 0.194 44 E C 1.837 178.407 176.600 -0.050 0.000 0.988 44 E CA 0.855 57.204 56.400 -0.084 0.000 0.811 44 E CB -0.245 29.364 29.700 -0.151 0.000 0.746 44 E HN 0.687 nan 8.360 nan 0.000 0.466 45 L N -0.788 120.404 121.223 -0.050 0.000 2.478 45 L HA 0.033 4.379 4.340 0.010 0.000 0.223 45 L C 1.402 178.320 176.870 0.080 0.000 1.140 45 L CA 0.653 55.496 54.840 0.005 0.000 0.842 45 L CB -0.040 42.013 42.059 -0.009 0.000 0.953 45 L HN 0.242 nan 8.230 nan 0.000 0.452 46 G N -0.326 108.533 108.800 0.098 0.000 2.148 46 G HA2 -0.182 3.784 3.960 0.010 0.000 0.203 46 G HA3 -0.182 3.784 3.960 0.010 0.000 0.203 46 G C 0.329 175.385 174.900 0.260 0.000 0.993 46 G CA -0.126 45.070 45.100 0.160 0.000 0.661 46 G HN 0.447 nan 8.290 nan 0.000 0.518 47 A N -0.603 122.380 122.820 0.272 0.000 2.346 47 A HA 0.659 4.985 4.320 0.010 0.000 0.252 47 A C 0.869 178.646 177.584 0.321 0.000 1.089 47 A CA 1.134 53.421 52.037 0.416 0.000 0.797 47 A CB 0.414 19.692 19.000 0.464 0.000 1.047 47 A HN 1.234 nan 8.150 nan 0.000 0.494 48 H N -0.463 118.748 119.070 0.235 0.000 2.520 48 H HA 0.421 4.983 4.556 0.010 0.000 0.279 48 H C 0.709 176.119 175.328 0.136 0.000 0.990 48 H CA 1.275 57.401 56.048 0.130 0.000 1.288 48 H CB 0.308 30.108 29.762 0.063 0.000 1.446 48 H HN 0.942 nan 8.280 nan 0.000 0.538 49 G N -0.599 108.312 108.800 0.184 0.000 2.495 49 G HA2 0.432 4.398 3.960 0.010 0.000 0.294 49 G HA3 0.432 4.398 3.960 0.010 0.000 0.294 49 G C -1.541 173.538 174.900 0.298 0.000 1.397 49 G CA -0.328 44.847 45.100 0.124 0.000 0.790 49 G HN 0.576 nan 8.290 nan 0.000 0.486 50 V N -2.494 117.600 119.914 0.300 0.000 3.102 50 V HA 0.998 5.124 4.120 0.010 0.000 0.312 50 V C 0.071 176.413 176.094 0.414 0.000 1.135 50 V CA -0.011 62.523 62.300 0.391 0.000 1.022 50 V CB 1.371 33.444 31.823 0.415 0.000 1.056 50 V HN 1.711 nan 8.190 nan 0.000 0.436 51 T N -0.411 114.397 114.554 0.424 0.000 2.887 51 T HA 0.937 5.293 4.350 0.010 0.000 0.292 51 T C -0.886 174.158 174.700 0.574 0.000 1.087 51 T CA -0.524 61.811 62.100 0.391 0.000 1.009 51 T CB 2.036 71.034 68.868 0.217 0.000 1.203 51 T HN 1.979 nan 8.240 nan 0.000 0.518 52 F N -1.633 118.513 119.950 0.326 0.000 2.693 52 F HA 0.741 5.274 4.527 0.010 0.000 0.309 52 F C -1.237 174.615 175.800 0.087 0.000 1.129 52 F CA -1.400 56.804 58.000 0.339 0.000 0.948 52 F CB 0.737 39.815 39.000 0.129 0.000 1.315 52 F HN 0.729 nan 8.300 nan 0.000 0.447 53 H N 1.323 120.542 119.070 0.248 0.000 2.472 53 H HA 0.240 4.801 4.556 0.009 0.000 0.335 53 H C 0.397 175.893 175.328 0.281 0.000 1.136 53 H CA 0.338 56.401 56.048 0.024 0.000 1.264 53 H CB 1.240 30.978 29.762 -0.040 0.000 1.486 53 H HN 0.712 nan 8.280 nan 0.000 0.517 54 D N 1.115 121.713 120.400 0.329 0.000 2.154 54 D HA -0.242 4.403 4.640 0.010 0.000 0.190 54 D C 0.711 177.162 176.300 0.252 0.000 1.003 54 D CA 1.602 55.814 54.000 0.353 0.000 0.849 54 D CB -0.229 40.709 40.800 0.231 0.000 0.942 54 D HN 0.534 nan 8.370 nan 0.000 0.446 55 D N 0.187 120.707 120.400 0.201 0.000 2.348 55 D HA -0.068 4.578 4.640 0.010 0.000 0.216 55 D C 1.236 177.617 176.300 0.136 0.000 0.970 55 D CA 0.603 54.692 54.000 0.148 0.000 0.889 55 D CB -0.166 40.714 40.800 0.133 0.000 0.912 55 D HN 0.317 nan 8.370 nan 0.000 0.524 56 D N -0.093 120.438 120.400 0.218 0.000 2.162 56 D HA -0.060 4.586 4.640 0.010 0.000 0.203 56 D C 2.027 178.382 176.300 0.091 0.000 0.967 56 D CA 0.264 54.403 54.000 0.230 0.000 0.840 56 D CB 0.150 41.203 40.800 0.421 0.000 0.972 56 D HN 0.186 nan 8.370 nan 0.000 0.482 57 L N -0.053 121.180 121.223 0.018 0.000 2.168 57 L HA 0.214 4.560 4.340 0.010 0.000 0.203 57 L C 0.310 177.043 176.870 -0.228 0.000 1.078 57 L CA 0.975 55.688 54.840 -0.211 0.000 0.780 57 L CB 0.278 42.034 42.059 -0.504 0.000 0.939 57 L HN -0.203 nan 8.230 nan 0.000 0.451 58 I N 1.117 121.591 120.570 -0.160 0.000 2.411 58 I HA 0.329 4.505 4.170 0.010 0.000 0.284 58 I C -2.246 173.786 176.117 -0.142 0.000 1.012 58 I CA -1.962 59.196 61.300 -0.237 0.000 1.119 58 I CB 1.239 39.185 38.000 -0.089 0.000 1.261 58 I HN -0.040 nan 8.210 nan 0.000 0.448 59 P HA -0.112 nan 4.420 nan 0.000 0.261 59 P C -0.244 177.087 177.300 0.052 0.000 1.173 59 P CA 0.079 63.156 63.100 -0.038 0.000 0.760 59 P CB 0.166 31.835 31.700 -0.051 0.000 0.783 60 F N 3.257 123.212 119.950 0.010 0.000 2.623 60 F HA 0.195 4.728 4.527 0.011 0.000 0.386 60 F C 1.619 177.445 175.800 0.043 0.000 1.068 60 F CA 2.097 60.124 58.000 0.044 0.000 1.265 60 F CB -0.063 38.990 39.000 0.089 0.000 1.026 60 F HN 0.684 nan 8.300 nan 0.000 0.568 61 G N 2.721 111.159 108.800 -0.603 0.000 2.217 61 G HA2 -0.273 3.693 3.960 0.010 0.000 0.246 61 G HA3 -0.273 3.693 3.960 0.010 0.000 0.246 61 G C 0.395 175.208 174.900 -0.143 0.000 0.990 61 G CA 0.054 44.968 45.100 -0.311 0.000 0.627 61 G HN 0.850 nan 8.290 nan 0.000 0.522 62 S N 1.331 116.968 115.700 -0.105 0.000 2.558 62 S HA 0.448 4.924 4.470 0.010 0.000 0.291 62 S C 1.097 175.660 174.600 -0.061 0.000 1.306 62 S CA 0.478 58.654 58.200 -0.039 0.000 1.056 62 S CB 0.865 64.059 63.200 -0.010 0.000 0.836 62 S HN 1.522 nan 8.310 nan 0.000 0.504 63 S N 2.238 117.917 115.700 -0.035 0.000 2.600 63 S HA 0.165 4.640 4.470 0.010 0.000 0.265 63 S C 0.497 175.034 174.600 -0.106 0.000 1.325 63 S CA -0.649 57.515 58.200 -0.061 0.000 1.002 63 S CB 0.393 63.570 63.200 -0.038 0.000 0.921 63 S HN 0.635 nan 8.310 nan 0.000 0.554 64 D N 0.926 121.228 120.400 -0.163 0.000 2.228 64 D HA -0.087 4.559 4.640 0.010 0.000 0.203 64 D C 1.890 177.856 176.300 -0.556 0.000 0.988 64 D CA 1.581 55.388 54.000 -0.321 0.000 0.864 64 D CB -0.094 40.524 40.800 -0.304 0.000 0.928 64 D HN 0.505 nan 8.370 nan 0.000 0.469 65 S N -0.569 114.956 115.700 -0.291 0.000 2.362 65 S HA -0.093 4.383 4.470 0.010 0.000 0.221 65 S C 1.715 176.323 174.600 0.014 0.000 1.032 65 S CA 0.728 58.859 58.200 -0.115 0.000 0.973 65 S CB -0.032 63.182 63.200 0.024 0.000 0.849 65 S HN 0.200 nan 8.310 nan 0.000 0.465 66 E N 0.792 120.997 120.200 0.008 0.000 2.077 66 E HA -0.158 4.198 4.350 0.010 0.000 0.193 66 E C 2.320 179.020 176.600 0.166 0.000 0.989 66 E CA 0.845 57.287 56.400 0.070 0.000 0.800 66 E CB -0.170 29.603 29.700 0.122 0.000 0.746 66 E HN 0.386 nan 8.360 nan 0.000 0.452 67 R N 0.130 120.687 120.500 0.095 0.000 2.097 67 R HA -0.231 4.115 4.340 0.010 0.000 0.236 67 R C 2.095 178.491 176.300 0.161 0.000 1.135 67 R CA 1.675 57.838 56.100 0.104 0.000 0.934 67 R CB -0.375 29.898 30.300 -0.045 0.000 0.846 67 R HN 0.168 nan 8.270 nan 0.000 0.431 68 Y N 1.455 121.795 120.300 0.066 0.000 2.030 68 Y HA -0.314 4.242 4.550 0.010 0.000 0.272 68 Y C 2.519 178.438 175.900 0.031 0.000 1.185 68 Y CA 1.740 59.867 58.100 0.044 0.000 1.120 68 Y CB -0.741 37.733 38.460 0.023 0.000 0.955 68 Y HN 0.207 nan 8.280 nan 0.000 0.495 69 E N -0.915 119.422 120.200 0.227 0.000 2.085 69 E HA -0.202 4.153 4.350 0.010 0.000 0.194 69 E C 2.203 178.788 176.600 -0.025 0.000 0.994 69 E CA 1.469 57.890 56.400 0.036 0.000 0.801 69 E CB -0.620 29.036 29.700 -0.073 0.000 0.743 69 E HN 0.613 nan 8.360 nan 0.000 0.453 70 H N -0.111 119.013 119.070 0.091 0.000 2.353 70 H HA -0.032 4.530 4.556 0.010 0.000 0.300 70 H C 2.302 177.680 175.328 0.084 0.000 1.090 70 H CA 1.284 57.370 56.048 0.064 0.000 1.327 70 H CB -0.108 29.667 29.762 0.022 0.000 1.383 70 H HN -0.001 nan 8.280 nan 0.000 0.508 71 V N 1.214 121.252 119.914 0.206 0.000 2.307 71 V HA -0.227 3.899 4.120 0.010 0.000 0.245 71 V C 2.624 178.823 176.094 0.176 0.000 1.045 71 V CA 1.844 64.252 62.300 0.180 0.000 1.024 71 V CB -0.428 31.492 31.823 0.162 0.000 0.651 71 V HN 0.303 nan 8.190 nan 0.000 0.449 72 K N 0.168 120.643 120.400 0.124 0.000 2.032 72 K HA -0.224 4.102 4.320 0.010 0.000 0.209 72 K C 2.411 179.053 176.600 0.069 0.000 1.048 72 K CA 1.691 58.020 56.287 0.070 0.000 0.927 72 K CB -0.164 32.352 32.500 0.027 0.000 0.712 72 K HN 0.349 nan 8.250 nan 0.000 0.441 73 R N -0.484 120.067 120.500 0.084 0.000 2.091 73 R HA -0.159 4.187 4.340 0.010 0.000 0.238 73 R C 2.358 178.734 176.300 0.127 0.000 1.136 73 R CA 1.578 57.727 56.100 0.083 0.000 0.959 73 R CB -0.534 29.816 30.300 0.083 0.000 0.856 73 R HN 0.272 nan 8.270 nan 0.000 0.437 74 F N 2.059 122.018 119.950 0.014 0.000 2.102 74 F HA -0.131 4.401 4.527 0.010 0.000 0.298 74 F C 2.401 178.198 175.800 -0.005 0.000 1.105 74 F CA 1.398 59.399 58.000 0.001 0.000 1.239 74 F CB -0.096 38.888 39.000 -0.028 0.000 0.991 74 F HN -0.183 nan 8.300 nan 0.000 0.474 75 R N -0.267 120.224 120.500 -0.015 0.000 2.091 75 R HA -0.232 4.114 4.340 0.010 0.000 0.238 75 R C 2.184 178.413 176.300 -0.118 0.000 1.136 75 R CA 1.659 57.702 56.100 -0.096 0.000 0.959 75 R CB -0.772 29.527 30.300 -0.002 0.000 0.856 75 R HN 0.327 nan 8.270 nan 0.000 0.437 76 Q N 0.797 120.557 119.800 -0.067 0.000 2.084 76 Q HA -0.079 4.267 4.340 0.010 0.000 0.202 76 Q C 1.915 177.856 176.000 -0.098 0.000 0.978 76 Q CA 2.031 57.796 55.803 -0.064 0.000 0.844 76 Q CB -0.262 28.456 28.738 -0.032 0.000 0.898 76 Q HN 0.348 nan 8.270 nan 0.000 0.426 77 A N -0.187 122.554 122.820 -0.132 0.000 1.969 77 A HA -0.087 4.239 4.320 0.010 0.000 0.218 77 A C 2.059 179.521 177.584 -0.203 0.000 1.169 77 A CA 1.234 53.183 52.037 -0.148 0.000 0.635 77 A CB -0.625 18.296 19.000 -0.132 0.000 0.810 77 A HN 0.440 nan 8.150 nan 0.000 0.445 78 L N -0.578 120.462 121.223 -0.306 0.000 2.056 78 L HA -0.161 4.185 4.340 0.010 0.000 0.207 78 L C 1.989 178.766 176.870 -0.155 0.000 1.078 78 L CA 1.308 55.987 54.840 -0.269 0.000 0.749 78 L CB -0.656 41.207 42.059 -0.327 0.000 0.901 78 L HN 0.250 nan 8.230 nan 0.000 0.433 79 D N 0.068 120.390 120.400 -0.129 0.000 2.117 79 D HA -0.168 4.477 4.640 0.010 0.000 0.197 79 D C 1.754 178.010 176.300 -0.072 0.000 0.987 79 D CA 1.156 55.105 54.000 -0.084 0.000 0.829 79 D CB -0.210 40.550 40.800 -0.066 0.000 0.961 79 D HN 0.266 nan 8.370 nan 0.000 0.460 80 D N -0.667 119.687 120.400 -0.077 0.000 2.219 80 D HA -0.076 4.570 4.640 0.010 0.000 0.205 80 D C 2.038 178.301 176.300 -0.062 0.000 0.970 80 D CA 1.340 55.303 54.000 -0.062 0.000 0.851 80 D CB -0.084 40.680 40.800 -0.060 0.000 0.943 80 D HN 0.359 nan 8.370 nan 0.000 0.488 81 T N -4.597 109.912 114.554 -0.075 0.000 2.990 81 T HA 0.358 4.713 4.350 0.010 0.000 0.250 81 T C 1.685 176.348 174.700 -0.061 0.000 1.041 81 T CA 0.667 62.727 62.100 -0.066 0.000 1.010 81 T CB 0.857 69.681 68.868 -0.073 0.000 1.003 81 T HN 0.137 nan 8.240 nan 0.000 0.499 82 G N 1.881 110.637 108.800 -0.072 0.000 2.159 82 G HA2 -0.212 3.754 3.960 0.010 0.000 0.256 82 G HA3 -0.212 3.754 3.960 0.010 0.000 0.256 82 G C 0.116 174.957 174.900 -0.099 0.000 0.977 82 G CA 0.173 45.230 45.100 -0.070 0.000 0.652 82 G HN 0.482 nan 8.290 nan 0.000 0.531 83 M N 0.259 119.795 119.600 -0.106 0.000 2.238 83 M HA 0.357 4.842 4.480 0.010 0.000 0.347 83 M C 0.657 176.871 176.300 -0.143 0.000 1.173 83 M CA 0.326 55.552 55.300 -0.123 0.000 1.147 83 M CB 0.837 33.391 32.600 -0.077 0.000 1.547 83 M HN 0.013 nan 8.290 nan 0.000 0.455 84 K N 1.657 121.943 120.400 -0.190 0.000 2.211 84 K HA 0.660 4.985 4.320 0.010 0.000 0.237 84 K C -0.912 175.703 176.600 0.025 0.000 1.002 84 K CA -0.765 55.453 56.287 -0.115 0.000 0.885 84 K CB 1.525 33.904 32.500 -0.201 0.000 1.136 84 K HN 0.433 nan 8.250 nan 0.000 0.448 85 V N 3.384 123.360 119.914 0.104 0.000 2.320 85 V HA 0.159 4.285 4.120 0.010 0.000 0.268 85 V C -1.950 174.248 176.094 0.174 0.000 1.021 85 V CA -1.173 61.262 62.300 0.225 0.000 0.813 85 V CB 1.198 33.237 31.823 0.361 0.000 1.054 85 V HN 0.549 nan 8.190 nan 0.000 0.444 86 P HA 0.075 nan 4.420 nan 0.000 0.231 86 P C 0.277 177.614 177.300 0.062 0.000 1.168 86 P CA 0.803 63.976 63.100 0.122 0.000 0.779 86 P CB 0.496 32.295 31.700 0.165 0.000 0.844 87 M N -0.479 119.132 119.600 0.020 0.000 2.520 87 M HA 0.669 5.155 4.480 0.010 0.000 0.283 87 M C -2.059 174.087 176.300 -0.256 0.000 1.237 87 M CA -0.974 54.231 55.300 -0.158 0.000 0.885 87 M CB 2.582 34.979 32.600 -0.339 0.000 1.727 87 M HN -0.157 nan 8.290 nan 0.000 0.468 88 A N 1.759 124.303 122.820 -0.460 0.000 2.566 88 A HA 0.916 5.242 4.320 0.010 0.000 0.292 88 A C -1.064 175.882 177.584 -1.065 0.000 1.112 88 A CA -0.426 51.118 52.037 -0.822 0.000 0.707 88 A CB 2.033 20.484 19.000 -0.915 0.000 1.302 88 A HN 0.873 nan 8.150 nan 0.000 0.409 89 T N -0.820 113.133 114.554 -1.001 0.000 2.762 89 T HA 0.696 5.052 4.350 0.010 0.000 0.301 89 T C -1.089 173.401 174.700 -0.351 0.000 1.299 89 T CA 0.062 61.650 62.100 -0.853 0.000 1.005 89 T CB 1.533 70.040 68.868 -0.602 0.000 1.377 89 T HN 0.952 nan 8.240 nan 0.000 0.504 90 T N 2.420 116.951 114.554 -0.038 0.000 2.855 90 T HA 0.454 4.810 4.350 0.010 0.000 0.281 90 T C -0.261 174.501 174.700 0.105 0.000 1.007 90 T CA -0.688 61.475 62.100 0.104 0.000 1.009 90 T CB 0.889 69.833 68.868 0.127 0.000 0.983 90 T HN 0.614 nan 8.240 nan 0.000 0.455 91 N N 2.510 121.188 118.700 -0.036 0.000 2.469 91 N HA 0.280 5.026 4.740 0.010 0.000 0.239 91 N C -0.163 175.004 175.510 -0.571 0.000 1.053 91 N CA -0.350 52.412 53.050 -0.481 0.000 0.937 91 N CB 0.059 38.207 38.487 -0.566 0.000 1.163 91 N HN 0.507 nan 8.380 nan 0.000 0.509 92 L N 4.793 125.628 121.223 -0.645 0.000 3.154 92 L HA 0.282 4.628 4.340 0.010 0.000 0.266 92 L C -0.372 176.081 176.870 -0.695 0.000 1.300 92 L CA -0.232 53.937 54.840 -1.118 0.000 1.028 92 L CB -0.389 41.066 42.059 -1.006 0.000 1.412 92 L HN 0.658 nan 8.230 nan 0.000 0.564 93 F N -5.257 114.531 119.950 -0.270 0.000 2.839 93 F HA 0.231 4.766 4.527 0.015 0.000 0.355 93 F C 1.647 177.477 175.800 0.050 0.000 0.904 93 F CA -0.200 57.733 58.000 -0.112 0.000 1.098 93 F CB -0.191 38.680 39.000 -0.216 0.000 0.982 93 F HN -0.255 nan 8.300 nan 0.000 0.600 94 T N -0.594 113.851 114.554 -0.181 0.000 2.809 94 T HA -0.068 4.288 4.350 0.010 0.000 0.260 94 T C 0.422 175.120 174.700 -0.003 0.000 1.039 94 T CA 1.354 63.441 62.100 -0.022 0.000 1.141 94 T CB -0.568 68.210 68.868 -0.150 0.000 0.869 94 T HN 0.358 nan 8.240 nan 0.000 0.437 95 H N 2.231 121.245 119.070 -0.092 0.000 2.897 95 H HA 0.086 4.648 4.556 0.010 0.000 0.347 95 H C -1.730 173.486 175.328 -0.186 0.000 1.068 95 H CA -1.382 54.516 56.048 -0.251 0.000 1.426 95 H CB 0.993 30.448 29.762 -0.512 0.000 1.410 95 H HN -0.069 nan 8.280 nan 0.000 0.597 96 P HA -0.238 nan 4.420 nan 0.000 0.217 96 P C 1.559 178.825 177.300 -0.057 0.000 1.148 96 P CA 0.919 63.908 63.100 -0.185 0.000 0.834 96 P CB 0.113 31.642 31.700 -0.286 0.000 0.783 97 V N -1.345 118.606 119.914 0.061 0.000 2.568 97 V HA -0.195 3.931 4.120 0.010 0.000 0.253 97 V C 1.443 177.338 176.094 -0.331 0.000 1.072 97 V CA 1.630 63.772 62.300 -0.264 0.000 1.084 97 V CB -1.038 30.440 31.823 -0.576 0.000 0.676 97 V HN 0.024 nan 8.190 nan 0.000 0.469 98 F N 0.738 120.722 119.950 0.056 0.000 2.693 98 F HA 0.139 4.672 4.527 0.010 0.000 0.303 98 F C 2.025 177.817 175.800 -0.014 0.000 1.143 98 F CA 0.282 58.289 58.000 0.011 0.000 1.389 98 F CB -0.246 38.747 39.000 -0.012 0.000 1.060 98 F HN 0.236 nan 8.300 nan 0.000 0.535 99 K N -0.031 120.424 120.400 0.091 0.000 2.211 99 K HA -0.240 4.086 4.320 0.010 0.000 0.204 99 K C 0.814 177.435 176.600 0.034 0.000 1.047 99 K CA 2.108 58.421 56.287 0.044 0.000 0.935 99 K CB -0.199 32.301 32.500 0.000 0.000 0.728 99 K HN 0.186 nan 8.250 nan 0.000 0.452 100 D N 0.225 120.652 120.400 0.045 0.000 2.440 100 D HA 0.214 4.860 4.640 0.010 0.000 0.216 100 D C -0.053 176.266 176.300 0.032 0.000 1.150 100 D CA 0.656 54.671 54.000 0.025 0.000 0.832 100 D CB 0.918 41.728 40.800 0.018 0.000 0.992 100 D HN 0.500 nan 8.370 nan 0.000 0.502 101 G N -1.940 106.897 108.800 0.062 0.000 2.423 101 G HA2 0.257 4.222 3.960 0.010 0.000 0.684 101 G HA3 0.257 4.222 3.960 0.010 0.000 0.684 101 G C 0.454 175.426 174.900 0.119 0.000 1.309 101 G CA -0.330 44.780 45.100 0.017 0.000 0.950 101 G HN 0.264 nan 8.290 nan 0.000 0.587 102 G N -1.337 107.435 108.800 -0.046 0.000 2.613 102 G HA2 0.444 4.410 3.960 0.010 0.000 0.218 102 G HA3 0.444 4.410 3.960 0.010 0.000 0.218 102 G C 1.336 176.306 174.900 0.118 0.000 1.508 102 G CA 1.067 46.139 45.100 -0.046 0.000 0.788 102 G HN 0.525 nan 8.290 nan 0.000 0.603 103 F N 2.232 122.121 119.950 -0.101 0.000 2.293 103 F HA 0.088 4.621 4.527 0.011 0.000 0.300 103 F C 2.656 178.423 175.800 -0.055 0.000 1.086 103 F CA 1.292 59.228 58.000 -0.107 0.000 1.375 103 F CB -0.756 38.124 39.000 -0.199 0.000 1.045 103 F HN 0.282 nan 8.300 nan 0.000 0.516 104 T N -2.582 112.051 114.554 0.132 0.000 3.228 104 T HA 0.649 5.005 4.350 0.010 0.000 0.278 104 T C 0.515 175.248 174.700 0.054 0.000 1.014 104 T CA -0.110 62.034 62.100 0.074 0.000 0.904 104 T CB -0.587 68.306 68.868 0.042 0.000 1.110 104 T HN 0.110 nan 8.240 nan 0.000 0.541 105 A N 1.720 124.586 122.820 0.077 0.000 2.483 105 A HA 0.355 4.681 4.320 0.010 0.000 0.238 105 A C 1.363 178.978 177.584 0.051 0.000 1.070 105 A CA -0.389 51.690 52.037 0.069 0.000 0.770 105 A CB 0.062 19.127 19.000 0.107 0.000 1.008 105 A HN 0.382 nan 8.150 nan 0.000 0.497 106 N N 0.806 119.526 118.700 0.034 0.000 2.166 106 N HA -0.077 4.669 4.740 0.010 0.000 0.186 106 N C -0.135 175.391 175.510 0.027 0.000 1.019 106 N CA 1.037 54.102 53.050 0.025 0.000 0.856 106 N CB -0.138 38.358 38.487 0.015 0.000 0.993 106 N HN 0.668 nan 8.380 nan 0.000 0.426 107 D N 0.663 121.080 120.400 0.028 0.000 2.371 107 D HA -0.012 4.634 4.640 0.010 0.000 0.256 107 D C 1.215 177.538 176.300 0.038 0.000 1.193 107 D CA 0.029 54.043 54.000 0.024 0.000 0.881 107 D CB 1.224 42.032 40.800 0.013 0.000 1.143 107 D HN 0.158 nan 8.370 nan 0.000 0.473 108 R N 2.600 123.118 120.500 0.031 0.000 2.096 108 R HA -0.174 4.172 4.340 0.010 0.000 0.235 108 R C 1.267 177.595 176.300 0.048 0.000 1.127 108 R CA 1.649 57.771 56.100 0.037 0.000 0.968 108 R CB 0.155 30.469 30.300 0.023 0.000 0.861 108 R HN 0.440 nan 8.270 nan 0.000 0.440 109 D N -0.241 120.181 120.400 0.037 0.000 2.144 109 D HA -0.134 4.512 4.640 0.010 0.000 0.199 109 D C 1.861 178.212 176.300 0.085 0.000 0.984 109 D CA 1.050 55.075 54.000 0.042 0.000 0.834 109 D CB -0.515 40.291 40.800 0.009 0.000 0.955 109 D HN 0.191 nan 8.370 nan 0.000 0.465 110 V N 0.856 120.819 119.914 0.082 0.000 2.358 110 V HA -0.183 3.943 4.120 0.010 0.000 0.246 110 V C 2.717 178.962 176.094 0.251 0.000 1.047 110 V CA 1.710 64.101 62.300 0.151 0.000 1.035 110 V CB -0.537 31.347 31.823 0.102 0.000 0.658 110 V HN 0.149 nan 8.190 nan 0.000 0.452 111 R N -0.014 120.592 120.500 0.176 0.000 2.091 111 R HA -0.151 4.195 4.340 0.010 0.000 0.238 111 R C 2.522 178.913 176.300 0.151 0.000 1.136 111 R CA 1.546 57.750 56.100 0.174 0.000 0.959 111 R CB -0.410 29.954 30.300 0.107 0.000 0.856 111 R HN 0.478 nan 8.270 nan 0.000 0.437 112 R N -0.342 120.230 120.500 0.121 0.000 2.081 112 R HA -0.177 4.168 4.340 0.010 0.000 0.235 112 R C 2.208 178.587 176.300 0.131 0.000 1.131 112 R CA 1.671 57.825 56.100 0.090 0.000 0.960 112 R CB -0.465 29.878 30.300 0.072 0.000 0.856 112 R HN 0.312 nan 8.270 nan 0.000 0.436 113 Y N 1.187 121.530 120.300 0.072 0.000 2.181 113 Y HA -0.266 4.290 4.550 0.009 0.000 0.288 113 Y C 2.326 178.329 175.900 0.171 0.000 1.146 113 Y CA 1.482 59.637 58.100 0.092 0.000 1.164 113 Y CB -0.216 38.284 38.460 0.066 0.000 0.982 113 Y HN 0.080 nan 8.280 nan 0.000 0.515 114 A N 0.459 123.409 122.820 0.218 0.000 1.908 114 A HA -0.211 4.115 4.320 0.010 0.000 0.218 114 A C 2.254 179.897 177.584 0.098 0.000 1.181 114 A CA 1.996 54.133 52.037 0.167 0.000 0.627 114 A CB -1.163 18.012 19.000 0.293 0.000 0.818 114 A HN 0.594 nan 8.150 nan 0.000 0.445 115 L N -1.211 120.061 121.223 0.081 0.000 2.056 115 L HA -0.159 4.187 4.340 0.010 0.000 0.207 115 L C 2.882 179.692 176.870 -0.101 0.000 1.078 115 L CA 1.013 55.831 54.840 -0.036 0.000 0.749 115 L CB -0.384 41.596 42.059 -0.132 0.000 0.901 115 L HN 0.272 nan 8.230 nan 0.000 0.433 116 R N 0.151 120.581 120.500 -0.117 0.000 2.081 116 R HA -0.176 4.170 4.340 0.010 0.000 0.235 116 R C 2.152 178.344 176.300 -0.180 0.000 1.131 116 R CA 1.188 57.199 56.100 -0.147 0.000 0.960 116 R CB -0.509 29.732 30.300 -0.099 0.000 0.856 116 R HN 0.350 nan 8.270 nan 0.000 0.436 117 K N 0.147 120.388 120.400 -0.264 0.000 2.057 117 K HA -0.093 4.233 4.320 0.010 0.000 0.207 117 K C 1.792 178.343 176.600 -0.082 0.000 1.049 117 K CA 1.705 57.858 56.287 -0.224 0.000 0.931 117 K CB 0.060 32.368 32.500 -0.321 0.000 0.714 117 K HN 0.056 nan 8.250 nan 0.000 0.440 118 T N 1.471 115.997 114.554 -0.046 0.000 2.674 118 T HA -0.105 4.251 4.350 0.010 0.000 0.265 118 T C 1.838 176.500 174.700 -0.063 0.000 1.039 118 T CA 1.508 63.627 62.100 0.032 0.000 1.150 118 T CB -0.170 68.773 68.868 0.124 0.000 0.864 118 T HN 0.172 nan 8.240 nan 0.000 0.427 119 I N 0.711 121.189 120.570 -0.154 0.000 2.264 119 I HA -0.203 3.973 4.170 0.010 0.000 0.248 119 I C 2.798 178.825 176.117 -0.151 0.000 1.111 119 I CA 1.263 62.388 61.300 -0.291 0.000 1.382 119 I CB -0.322 37.358 38.000 -0.533 0.000 1.060 119 I HN 0.130 nan 8.210 nan 0.000 0.418 120 R N 0.935 121.382 120.500 -0.087 0.000 2.091 120 R HA -0.239 4.107 4.340 0.010 0.000 0.238 120 R C 2.090 178.429 176.300 0.065 0.000 1.136 120 R CA 2.160 58.257 56.100 -0.004 0.000 0.959 120 R CB -0.238 30.050 30.300 -0.020 0.000 0.856 120 R HN 0.275 nan 8.270 nan 0.000 0.437 121 N N 0.061 118.810 118.700 0.082 0.000 2.270 121 N HA -0.040 4.706 4.740 0.010 0.000 0.181 121 N C 1.580 177.199 175.510 0.181 0.000 1.016 121 N CA 0.958 54.124 53.050 0.193 0.000 0.870 121 N CB 0.030 38.685 38.487 0.279 0.000 0.979 121 N HN 0.237 nan 8.380 nan 0.000 0.431 122 I N 0.404 120.960 120.570 -0.024 0.000 2.226 122 I HA -0.257 3.919 4.170 0.010 0.000 0.245 122 I C 1.405 177.541 176.117 0.031 0.000 1.100 122 I CA 1.080 62.298 61.300 -0.137 0.000 1.374 122 I CB -0.284 37.636 38.000 -0.133 0.000 1.057 122 I HN 0.149 nan 8.210 nan 0.000 0.413 123 D N 0.719 121.202 120.400 0.138 0.000 2.123 123 D HA -0.191 4.455 4.640 0.010 0.000 0.196 123 D C 2.016 178.355 176.300 0.065 0.000 0.992 123 D CA 1.197 55.271 54.000 0.124 0.000 0.833 123 D CB -0.361 40.572 40.800 0.222 0.000 0.954 123 D HN 0.185 nan 8.370 nan 0.000 0.455 124 L N 0.960 122.267 121.223 0.140 0.000 2.046 124 L HA -0.058 4.288 4.340 0.010 0.000 0.208 124 L C 2.132 179.140 176.870 0.231 0.000 1.077 124 L CA 1.800 56.754 54.840 0.191 0.000 0.747 124 L CB -0.885 41.323 42.059 0.248 0.000 0.896 124 L HN -0.024 nan 8.230 nan 0.000 0.432 125 A N -0.984 121.993 122.820 0.261 0.000 1.883 125 A HA -0.182 4.144 4.320 0.010 0.000 0.217 125 A C 2.291 179.934 177.584 0.098 0.000 1.186 125 A CA 2.216 54.406 52.037 0.255 0.000 0.624 125 A CB -1.225 17.945 19.000 0.285 0.000 0.822 125 A HN 0.314 nan 8.150 nan 0.000 0.444 126 V N 0.017 119.891 119.914 -0.066 0.000 2.332 126 V HA -0.296 3.830 4.120 0.010 0.000 0.248 126 V C 2.542 178.582 176.094 -0.090 0.000 1.055 126 V CA 2.405 64.579 62.300 -0.210 0.000 1.038 126 V CB -0.740 30.677 31.823 -0.676 0.000 0.651 126 V HN 0.794 nan 8.190 nan 0.000 0.450 127 E N 0.003 120.183 120.200 -0.034 0.000 2.085 127 E HA -0.228 4.128 4.350 0.010 0.000 0.194 127 E C 1.980 178.619 176.600 0.064 0.000 0.994 127 E CA 1.373 57.790 56.400 0.028 0.000 0.801 127 E CB -0.133 29.608 29.700 0.068 0.000 0.743 127 E HN 0.588 nan 8.360 nan 0.000 0.453 128 L N -0.657 120.638 121.223 0.119 0.000 2.599 128 L HA 0.137 4.483 4.340 0.010 0.000 0.230 128 L C 1.387 178.327 176.870 0.117 0.000 1.141 128 L CA 0.456 55.387 54.840 0.152 0.000 0.877 128 L CB 0.137 42.362 42.059 0.275 0.000 1.009 128 L HN 0.462 nan 8.230 nan 0.000 0.447 129 G N -0.077 108.766 108.800 0.072 0.000 2.141 129 G HA2 -0.248 3.718 3.960 0.010 0.000 0.242 129 G HA3 -0.248 3.718 3.960 0.010 0.000 0.242 129 G C 0.387 175.317 174.900 0.050 0.000 0.982 129 G CA -0.057 45.069 45.100 0.044 0.000 0.662 129 G HN 0.484 nan 8.290 nan 0.000 0.527 130 A N 0.437 123.300 122.820 0.072 0.000 2.462 130 A HA 0.568 4.894 4.320 0.010 0.000 0.243 130 A C 1.333 178.922 177.584 0.008 0.000 1.076 130 A CA 0.978 53.049 52.037 0.056 0.000 0.773 130 A CB 0.274 19.314 19.000 0.066 0.000 1.010 130 A HN 0.861 nan 8.150 nan 0.000 0.493 131 E N 1.079 121.278 120.200 -0.002 0.000 2.447 131 E HA 0.067 4.423 4.350 0.010 0.000 0.204 131 E C -0.401 176.166 176.600 -0.055 0.000 0.977 131 E CA 0.510 56.888 56.400 -0.037 0.000 0.950 131 E CB 0.242 29.920 29.700 -0.037 0.000 0.975 131 E HN 0.465 nan 8.360 nan 0.000 0.496 132 T N 0.714 115.248 114.554 -0.033 0.000 2.861 132 T HA 0.361 4.717 4.350 0.010 0.000 0.287 132 T C -1.860 172.810 174.700 -0.050 0.000 1.003 132 T CA -0.517 61.565 62.100 -0.031 0.000 0.977 132 T CB 1.423 70.289 68.868 -0.003 0.000 0.996 132 T HN 0.099 nan 8.240 nan 0.000 0.448 133 Y N 2.708 122.937 120.300 -0.118 0.000 2.328 133 Y HA 0.589 5.145 4.550 0.010 0.000 0.333 133 Y C -0.609 175.362 175.900 0.118 0.000 0.958 133 Y CA -0.678 57.390 58.100 -0.053 0.000 1.167 133 Y CB 0.876 39.275 38.460 -0.101 0.000 1.151 133 Y HN 0.425 nan 8.280 nan 0.000 0.470 134 V N 5.110 124.873 119.914 -0.252 0.000 2.644 134 V HA 0.751 4.877 4.120 0.010 0.000 0.295 134 V C -0.287 175.890 176.094 0.139 0.000 1.053 134 V CA -0.453 61.839 62.300 -0.012 0.000 0.987 134 V CB 1.440 33.160 31.823 -0.170 0.000 1.006 134 V HN 0.856 nan 8.190 nan 0.000 0.472 135 A N 4.399 127.417 122.820 0.330 0.000 2.340 135 A HA 0.584 4.910 4.320 0.010 0.000 0.297 135 A C -1.476 176.315 177.584 0.345 0.000 1.195 135 A CA -0.454 51.812 52.037 0.383 0.000 0.769 135 A CB 0.543 19.943 19.000 0.666 0.000 1.163 135 A HN 0.908 nan 8.150 nan 0.000 0.472 136 W N 3.541 124.886 121.300 0.074 0.000 2.296 136 W HA 0.571 5.234 4.660 0.004 0.000 0.316 136 W C 0.277 176.775 176.519 -0.035 0.000 1.022 136 W CA -1.140 56.223 57.345 0.030 0.000 1.324 136 W CB 1.230 30.691 29.460 0.000 0.000 1.227 136 W HN 0.768 nan 8.180 nan 0.000 0.409 137 G N 3.774 112.310 108.800 -0.440 0.000 3.343 137 G HA2 0.320 4.286 3.960 0.010 0.000 0.279 137 G HA3 0.320 4.286 3.960 0.010 0.000 0.279 137 G C 0.890 175.228 174.900 -0.936 0.000 0.919 137 G CA -0.012 44.733 45.100 -0.592 0.000 1.812 137 G HN 0.845 nan 8.290 nan 0.000 0.584 138 G N 1.301 109.081 108.800 -1.700 0.000 2.448 138 G HA2 -0.139 3.827 3.960 0.010 0.000 0.219 138 G HA3 -0.139 3.827 3.960 0.010 0.000 0.219 138 G C 1.644 176.089 174.900 -0.758 0.000 1.127 138 G CA 0.109 44.085 45.100 -1.873 0.000 0.766 138 G HN 0.443 nan 8.290 nan 0.000 0.552 139 R N 0.489 120.680 120.500 -0.514 0.000 2.362 139 R HA 0.122 4.468 4.340 0.010 0.000 0.227 139 R C -0.278 175.904 176.300 -0.196 0.000 0.905 139 R CA 0.015 55.969 56.100 -0.244 0.000 1.067 139 R CB 0.397 30.632 30.300 -0.109 0.000 1.078 139 R HN 0.302 nan 8.270 nan 0.000 0.516 140 E N 1.401 121.452 120.200 -0.248 0.000 2.070 140 E HA 0.430 4.786 4.350 0.010 0.000 0.282 140 E C 0.619 177.137 176.600 -0.136 0.000 1.104 140 E CA -0.098 56.203 56.400 -0.165 0.000 0.876 140 E CB 1.089 30.685 29.700 -0.174 0.000 1.055 140 E HN 0.330 nan 8.360 nan 0.000 0.401 141 G N 0.890 109.636 108.800 -0.090 0.000 2.404 141 G HA2 0.549 4.515 3.960 0.010 0.000 0.253 141 G HA3 0.549 4.515 3.960 0.010 0.000 0.253 141 G C -1.568 173.302 174.900 -0.050 0.000 1.253 141 G CA -0.027 45.028 45.100 -0.074 0.000 0.917 141 G HN 0.685 nan 8.290 nan 0.000 0.480 142 A N -1.791 121.003 122.820 -0.043 0.000 2.566 142 A HA 0.778 5.104 4.320 0.010 0.000 0.290 142 A C -0.337 177.232 177.584 -0.025 0.000 1.071 142 A CA 0.323 52.342 52.037 -0.029 0.000 0.658 142 A CB 1.155 20.142 19.000 -0.022 0.000 1.285 142 A HN 0.615 nan 8.150 nan 0.000 0.427 143 E N -0.018 120.172 120.200 -0.018 0.000 2.447 143 E HA 0.219 4.575 4.350 0.010 0.000 0.204 143 E C 0.344 176.938 176.600 -0.009 0.000 0.977 143 E CA 1.087 57.479 56.400 -0.013 0.000 0.950 143 E CB 0.745 30.438 29.700 -0.011 0.000 0.975 143 E HN 0.757 nan 8.360 nan 0.000 0.496 144 S N -1.979 113.716 115.700 -0.009 0.000 2.569 144 S HA 0.602 5.077 4.470 0.010 0.000 0.280 144 S C 1.158 175.755 174.600 -0.005 0.000 1.111 144 S CA -0.537 57.660 58.200 -0.006 0.000 0.887 144 S CB 1.459 64.656 63.200 -0.005 0.000 1.095 144 S HN 0.025 nan 8.310 nan 0.000 0.476 145 G N 0.774 109.572 108.800 -0.003 0.000 2.418 145 G HA2 0.070 4.035 3.960 0.010 0.000 0.217 145 G HA3 0.070 4.035 3.960 0.010 0.000 0.217 145 G C 1.133 176.033 174.900 -0.000 0.000 1.158 145 G CA 0.688 45.787 45.100 -0.001 0.000 0.771 145 G HN 1.127 nan 8.290 nan 0.000 0.545 146 G N 0.257 109.057 108.800 -0.000 0.000 2.813 146 G HA2 0.283 4.249 3.960 0.010 0.000 0.209 146 G HA3 0.283 4.249 3.960 0.010 0.000 0.209 146 G C 1.726 176.626 174.900 0.000 0.000 1.150 146 G CA 1.078 46.178 45.100 0.001 0.000 0.785 146 G HN 0.579 nan 8.290 nan 0.000 0.535 147 A N -0.655 122.164 122.820 -0.002 0.000 2.066 147 A HA 0.312 4.638 4.320 0.010 0.000 0.218 147 A C 1.149 178.733 177.584 -0.001 0.000 1.157 147 A CA 1.047 53.083 52.037 -0.002 0.000 0.670 147 A CB 0.036 19.033 19.000 -0.006 0.000 0.804 147 A HN 0.202 nan 8.150 nan 0.000 0.453 148 K N 0.554 120.953 120.400 -0.001 0.000 2.581 148 K HA 0.232 4.558 4.320 0.010 0.000 0.249 148 K C -1.941 174.661 176.600 0.004 0.000 0.966 148 K CA -0.522 55.765 56.287 0.001 0.000 0.811 148 K CB 1.205 33.701 32.500 -0.005 0.000 1.223 148 K HN 0.112 nan 8.250 nan 0.000 0.438 149 D N 4.609 125.015 120.400 0.009 0.000 2.339 149 D HA 0.068 4.714 4.640 0.010 0.000 0.241 149 D C 0.665 176.975 176.300 0.016 0.000 1.183 149 D CA -0.100 53.908 54.000 0.012 0.000 0.859 149 D CB 1.320 42.128 40.800 0.014 0.000 1.067 149 D HN 0.329 nan 8.370 nan 0.000 0.484 150 V N 5.603 125.526 119.914 0.016 0.000 2.407 150 V HA -0.216 3.910 4.120 0.010 0.000 0.248 150 V C 2.565 178.680 176.094 0.034 0.000 1.055 150 V CA 1.467 63.779 62.300 0.020 0.000 1.049 150 V CB -0.419 31.414 31.823 0.017 0.000 0.662 150 V HN 0.560 nan 8.190 nan 0.000 0.455 151 R N -0.041 120.481 120.500 0.035 0.000 2.075 151 R HA -0.141 4.205 4.340 0.010 0.000 0.232 151 R C 2.097 178.424 176.300 0.045 0.000 1.126 151 R CA 1.659 57.785 56.100 0.044 0.000 0.963 151 R CB -0.424 29.897 30.300 0.035 0.000 0.858 151 R HN 0.504 nan 8.270 nan 0.000 0.435 152 D N 0.627 121.048 120.400 0.035 0.000 2.144 152 D HA -0.107 4.539 4.640 0.010 0.000 0.199 152 D C 1.819 178.145 176.300 0.043 0.000 0.984 152 D CA 1.426 55.447 54.000 0.034 0.000 0.834 152 D CB -0.195 40.620 40.800 0.025 0.000 0.955 152 D HN 0.233 nan 8.370 nan 0.000 0.465 153 A N 0.741 123.585 122.820 0.039 0.000 1.902 153 A HA -0.117 4.209 4.320 0.010 0.000 0.217 153 A C 2.390 180.014 177.584 0.067 0.000 1.181 153 A CA 0.877 52.939 52.037 0.042 0.000 0.623 153 A CB -0.747 18.266 19.000 0.021 0.000 0.818 153 A HN 0.204 nan 8.150 nan 0.000 0.443 154 L N -0.638 120.635 121.223 0.083 0.000 2.141 154 L HA -0.161 4.184 4.340 0.010 0.000 0.209 154 L C 1.997 178.983 176.870 0.193 0.000 1.094 154 L CA 1.142 56.078 54.840 0.159 0.000 0.763 154 L CB -0.582 41.580 42.059 0.171 0.000 0.908 154 L HN 0.292 nan 8.230 nan 0.000 0.437 155 D N -0.076 120.392 120.400 0.114 0.000 2.117 155 D HA -0.144 4.502 4.640 0.010 0.000 0.197 155 D C 2.361 178.710 176.300 0.082 0.000 0.987 155 D CA 0.941 54.991 54.000 0.083 0.000 0.829 155 D CB -0.068 40.761 40.800 0.049 0.000 0.961 155 D HN 0.134 nan 8.370 nan 0.000 0.460 156 R N -0.025 120.519 120.500 0.074 0.000 2.092 156 R HA -0.047 4.298 4.340 0.010 0.000 0.231 156 R C 2.224 178.565 176.300 0.069 0.000 1.119 156 R CA 0.494 56.626 56.100 0.053 0.000 0.970 156 R CB -0.713 29.616 30.300 0.049 0.000 0.864 156 R HN 0.281 nan 8.270 nan 0.000 0.440 157 M N 1.304 120.994 119.600 0.149 0.000 2.132 157 M HA -0.138 4.348 4.480 0.010 0.000 0.263 157 M C 2.247 178.801 176.300 0.423 0.000 1.065 157 M CA 1.725 57.175 55.300 0.250 0.000 1.122 157 M CB -0.127 32.581 32.600 0.180 0.000 1.365 157 M HN -0.032 nan 8.290 nan 0.000 0.411 158 K N -0.196 120.457 120.400 0.422 0.000 2.057 158 K HA -0.256 4.070 4.320 0.010 0.000 0.207 158 K C 2.018 178.658 176.600 0.066 0.000 1.049 158 K CA 1.998 58.418 56.287 0.223 0.000 0.931 158 K CB -0.397 32.123 32.500 0.035 0.000 0.714 158 K HN 0.560 nan 8.250 nan 0.000 0.440 159 E N -0.046 120.166 120.200 0.021 0.000 2.085 159 E HA -0.233 4.123 4.350 0.010 0.000 0.194 159 E C 1.811 178.326 176.600 -0.140 0.000 0.994 159 E CA 1.246 57.617 56.400 -0.049 0.000 0.801 159 E CB -0.187 29.488 29.700 -0.043 0.000 0.743 159 E HN 0.475 nan 8.360 nan 0.000 0.453 160 A N 0.271 122.933 122.820 -0.265 0.000 1.877 160 A HA -0.153 4.173 4.320 0.010 0.000 0.216 160 A C 1.918 179.132 177.584 -0.617 0.000 1.186 160 A CA 1.343 52.992 52.037 -0.646 0.000 0.620 160 A CB -0.891 17.358 19.000 -1.252 0.000 0.822 160 A HN 0.343 nan 8.150 nan 0.000 0.443 161 F N 0.650 120.414 119.950 -0.310 0.000 2.186 161 F HA -0.124 4.408 4.527 0.009 0.000 0.299 161 F C 2.091 177.801 175.800 -0.150 0.000 1.090 161 F CA 1.547 59.402 58.000 -0.242 0.000 1.307 161 F CB -0.344 38.528 39.000 -0.214 0.000 1.019 161 F HN 0.206 nan 8.300 nan 0.000 0.489 162 D N -0.096 120.319 120.400 0.024 0.000 2.117 162 D HA -0.131 4.515 4.640 0.010 0.000 0.197 162 D C 2.383 178.706 176.300 0.039 0.000 0.987 162 D CA 0.895 54.919 54.000 0.040 0.000 0.829 162 D CB -0.389 40.406 40.800 -0.008 0.000 0.961 162 D HN 0.069 nan 8.370 nan 0.000 0.460 163 L N 0.661 121.860 121.223 -0.041 0.000 2.046 163 L HA -0.091 4.255 4.340 0.010 0.000 0.208 163 L C 2.451 179.327 176.870 0.009 0.000 1.077 163 L CA 1.095 55.912 54.840 -0.038 0.000 0.747 163 L CB -1.089 40.904 42.059 -0.111 0.000 0.896 163 L HN 0.110 nan 8.230 nan 0.000 0.432 164 L N -1.291 119.899 121.223 -0.055 0.000 2.083 164 L HA -0.130 4.216 4.340 0.010 0.000 0.209 164 L C 2.468 179.482 176.870 0.240 0.000 1.083 164 L CA 1.224 56.077 54.840 0.021 0.000 0.752 164 L CB -1.076 40.813 42.059 -0.282 0.000 0.899 164 L HN 0.367 nan 8.230 nan 0.000 0.433 165 G N -0.596 108.344 108.800 0.232 0.000 2.408 165 G HA2 -0.271 3.695 3.960 0.010 0.000 0.217 165 G HA3 -0.271 3.695 3.960 0.010 0.000 0.217 165 G C 1.474 176.501 174.900 0.210 0.000 1.150 165 G CA 0.647 45.939 45.100 0.320 0.000 0.776 165 G HN 0.430 nan 8.290 nan 0.000 0.542 166 E N -0.748 119.548 120.200 0.161 0.000 2.072 166 E HA -0.188 4.168 4.350 0.010 0.000 0.191 166 E C 2.039 178.699 176.600 0.101 0.000 0.985 166 E CA 0.748 57.209 56.400 0.103 0.000 0.801 166 E CB -0.290 29.457 29.700 0.078 0.000 0.750 166 E HN 0.486 nan 8.360 nan 0.000 0.452 167 Y N 1.266 121.586 120.300 0.033 0.000 2.114 167 Y HA -0.243 4.313 4.550 0.010 0.000 0.284 167 Y C 2.294 178.179 175.900 -0.026 0.000 1.143 167 Y CA 2.058 60.161 58.100 0.005 0.000 1.135 167 Y CB -0.591 37.887 38.460 0.030 0.000 0.980 167 Y HN 0.070 nan 8.280 nan 0.000 0.499 168 V N -2.527 117.422 119.914 0.059 0.000 2.407 168 V HA -0.211 3.914 4.120 0.010 0.000 0.248 168 V C 1.983 177.974 176.094 -0.172 0.000 1.055 168 V CA 2.516 64.779 62.300 -0.060 0.000 1.049 168 V CB -1.425 30.511 31.823 0.188 0.000 0.662 168 V HN 0.473 nan 8.190 nan 0.000 0.455 169 T N 1.642 116.152 114.554 -0.073 0.000 2.708 169 T HA -0.172 4.184 4.350 0.010 0.000 0.266 169 T C 2.193 176.801 174.700 -0.153 0.000 1.037 169 T CA 2.519 64.575 62.100 -0.074 0.000 1.146 169 T CB -0.522 68.342 68.868 -0.007 0.000 0.865 169 T HN 0.918 nan 8.240 nan 0.000 0.435 170 S N 1.202 116.787 115.700 -0.192 0.000 2.399 170 S HA -0.118 4.358 4.470 0.010 0.000 0.231 170 S C 1.920 176.314 174.600 -0.342 0.000 1.022 170 S CA 0.772 58.841 58.200 -0.219 0.000 0.983 170 S CB -0.332 62.768 63.200 -0.167 0.000 0.803 170 S HN 0.343 nan 8.310 nan 0.000 0.480 171 Q N 0.649 120.095 119.800 -0.591 0.000 2.425 171 Q HA 0.228 4.574 4.340 0.010 0.000 0.204 171 Q C 1.447 177.105 176.000 -0.570 0.000 0.933 171 Q CA 0.670 56.002 55.803 -0.784 0.000 0.939 171 Q CB -0.285 27.444 28.738 -1.683 0.000 1.044 171 Q HN 0.836 nan 8.270 nan 0.000 0.513 172 G N 1.109 109.691 108.800 -0.364 0.000 2.221 172 G HA2 -0.300 3.666 3.960 0.010 0.000 0.265 172 G HA3 -0.300 3.666 3.960 0.010 0.000 0.265 172 G C -0.266 174.611 174.900 -0.039 0.000 1.041 172 G CA 0.098 45.102 45.100 -0.161 0.000 0.807 172 G HN 0.388 nan 8.290 nan 0.000 0.502 173 Y N -0.469 119.772 120.300 -0.097 0.000 2.304 173 Y HA 0.381 4.936 4.550 0.010 0.000 0.327 173 Y C 0.657 176.508 175.900 -0.082 0.000 1.209 173 Y CA -0.801 57.249 58.100 -0.082 0.000 1.299 173 Y CB 1.058 39.464 38.460 -0.090 0.000 1.249 173 Y HN 0.095 nan 8.280 nan 0.000 0.519 174 D N 3.713 124.169 120.400 0.094 0.000 2.493 174 D HA 0.389 5.035 4.640 0.010 0.000 0.235 174 D C -1.289 174.983 176.300 -0.047 0.000 1.117 174 D CA 0.079 54.078 54.000 -0.001 0.000 0.930 174 D CB -0.006 40.784 40.800 -0.016 0.000 1.010 174 D HN 0.418 nan 8.370 nan 0.000 0.514 175 I N 1.669 122.190 120.570 -0.082 0.000 2.787 175 I HA 0.426 4.602 4.170 0.010 0.000 0.294 175 I C -1.239 174.721 176.117 -0.262 0.000 1.365 175 I CA -0.635 60.571 61.300 -0.158 0.000 1.029 175 I CB 1.416 39.315 38.000 -0.169 0.000 1.313 175 I HN 0.032 nan 8.210 nan 0.000 0.431 176 R N 4.872 125.218 120.500 -0.256 0.000 2.873 176 R HA 0.636 4.982 4.340 0.010 0.000 0.264 176 R C -1.613 174.559 176.300 -0.213 0.000 1.026 176 R CA -0.640 55.328 56.100 -0.219 0.000 1.002 176 R CB 1.879 32.093 30.300 -0.145 0.000 1.174 176 R HN 0.343 nan 8.270 nan 0.000 0.488 177 F N 0.278 120.341 119.950 0.188 0.000 2.425 177 F HA 0.614 5.146 4.527 0.009 0.000 0.331 177 F C 0.245 176.247 175.800 0.336 0.000 1.085 177 F CA -0.602 57.571 58.000 0.288 0.000 1.028 177 F CB 1.976 41.160 39.000 0.307 0.000 1.177 177 F HN 0.434 nan 8.300 nan 0.000 0.487 178 A N 3.781 126.891 122.820 0.482 0.000 2.353 178 A HA 0.706 5.032 4.320 0.010 0.000 0.299 178 A C -0.914 176.830 177.584 0.266 0.000 1.089 178 A CA -0.554 51.656 52.037 0.289 0.000 0.736 178 A CB 0.569 19.717 19.000 0.247 0.000 1.195 178 A HN 0.718 nan 8.150 nan 0.000 0.447 179 I N 1.765 122.441 120.570 0.176 0.000 2.395 179 I HA 0.233 4.409 4.170 0.010 0.000 0.289 179 I C 0.499 176.724 176.117 0.179 0.000 1.023 179 I CA -0.035 61.364 61.300 0.165 0.000 1.350 179 I CB 1.448 39.461 38.000 0.023 0.000 1.409 179 I HN 0.776 nan 8.210 nan 0.000 0.507 180 E N 8.913 129.264 120.200 0.251 0.000 2.092 180 E HA 0.384 4.740 4.350 0.010 0.000 0.271 180 E C -2.468 174.347 176.600 0.358 0.000 0.919 180 E CA -1.987 54.585 56.400 0.287 0.000 0.760 180 E CB 1.270 31.154 29.700 0.306 0.000 1.106 180 E HN 0.242 nan 8.360 nan 0.000 0.408 181 P HA 0.261 nan 4.420 nan 0.000 0.279 181 P C -1.359 176.116 177.300 0.292 0.000 1.252 181 P CA -0.486 62.758 63.100 0.239 0.000 0.811 181 P CB 0.918 32.724 31.700 0.177 0.000 1.035 182 K N 1.961 122.443 120.400 0.136 0.000 2.561 182 K HA 0.291 4.617 4.320 0.010 0.000 0.254 182 K C -2.431 174.139 176.600 -0.049 0.000 0.942 182 K CA -1.650 54.588 56.287 -0.081 0.000 0.818 182 K CB 2.217 34.583 32.500 -0.223 0.000 1.306 182 K HN 0.081 nan 8.250 nan 0.000 0.435 183 P HA -0.073 nan 4.420 nan 0.000 0.221 183 P C -0.655 176.609 177.300 -0.059 0.000 1.155 183 P CA 0.847 63.911 63.100 -0.060 0.000 0.812 183 P CB 0.064 31.743 31.700 -0.035 0.000 0.801 184 N N -1.363 117.306 118.700 -0.051 0.000 3.116 184 N HA 0.103 4.849 4.740 0.010 0.000 0.244 184 N C -1.383 174.119 175.510 -0.013 0.000 1.485 184 N CA -0.521 52.510 53.050 -0.032 0.000 0.884 184 N CB 1.514 39.990 38.487 -0.018 0.000 1.415 184 N HN -0.103 nan 8.380 nan 0.000 0.524 185 E N 0.013 120.217 120.200 0.007 0.000 7.393 185 E HA -0.085 4.271 4.350 0.010 0.000 0.240 185 E C -2.190 174.459 176.600 0.081 0.000 0.908 185 E CA -0.126 56.297 56.400 0.038 0.000 1.573 185 E CB 0.159 29.889 29.700 0.051 0.000 0.911 185 E HN 0.600 nan 8.360 nan 0.000 0.268 186 P HA -0.006 nan 4.420 nan 0.000 0.235 186 P C 0.173 177.467 177.300 -0.011 0.000 1.177 186 P CA 0.456 63.569 63.100 0.021 0.000 0.785 186 P CB 0.289 32.005 31.700 0.028 0.000 0.885 187 R N -0.100 120.376 120.500 -0.040 0.000 2.528 187 R HA 0.343 4.689 4.340 0.010 0.000 0.271 187 R C 1.942 178.225 176.300 -0.029 0.000 1.056 187 R CA 0.078 56.152 56.100 -0.044 0.000 1.117 187 R CB -0.809 29.448 30.300 -0.072 0.000 1.085 187 R HN -0.013 nan 8.270 nan 0.000 0.530 188 G N 0.631 109.417 108.800 -0.023 0.000 2.440 188 G HA2 -0.171 3.795 3.960 0.010 0.000 0.218 188 G HA3 -0.171 3.795 3.960 0.010 0.000 0.218 188 G C -0.031 174.856 174.900 -0.023 0.000 1.154 188 G CA 0.903 45.993 45.100 -0.015 0.000 0.767 188 G HN 0.511 nan 8.290 nan 0.000 0.552 189 D N -0.773 119.605 120.400 -0.036 0.000 2.964 189 D HA 0.439 5.085 4.640 0.010 0.000 0.234 189 D C -0.832 175.427 176.300 -0.069 0.000 1.223 189 D CA -0.403 53.568 54.000 -0.049 0.000 0.889 189 D CB 2.434 43.206 40.800 -0.046 0.000 1.609 189 D HN 0.010 nan 8.370 nan 0.000 0.523 190 I N 1.812 122.332 120.570 -0.085 0.000 2.437 190 I HA 0.275 4.451 4.170 0.010 0.000 0.298 190 I C 0.426 176.471 176.117 -0.120 0.000 0.984 190 I CA -0.792 60.441 61.300 -0.110 0.000 1.214 190 I CB 1.638 39.570 38.000 -0.112 0.000 1.365 190 I HN 0.123 nan 8.210 nan 0.000 0.469 191 L N 6.176 127.324 121.223 -0.125 0.000 2.439 191 L HA 0.224 4.570 4.340 0.010 0.000 0.269 191 L C 0.233 177.017 176.870 -0.142 0.000 1.179 191 L CA -0.574 54.191 54.840 -0.125 0.000 0.828 191 L CB 0.285 42.275 42.059 -0.115 0.000 1.106 191 L HN 0.546 nan 8.230 nan 0.000 0.467 192 L N 2.249 123.387 121.223 -0.141 0.000 3.664 192 L HA -0.169 4.177 4.340 0.010 0.000 0.560 192 L C -1.608 175.204 176.870 -0.097 0.000 1.285 192 L CA -0.487 54.299 54.840 -0.091 0.000 0.864 192 L CB -1.147 40.831 42.059 -0.135 0.000 1.512 192 L HN 0.608 nan 8.230 nan 0.000 0.853 193 P HA -0.069 nan 4.420 nan 0.000 0.225 193 P C 0.770 178.037 177.300 -0.056 0.000 1.156 193 P CA 1.681 64.668 63.100 -0.188 0.000 0.787 193 P CB 0.257 31.777 31.700 -0.300 0.000 0.802 194 T N -5.225 109.350 114.554 0.035 0.000 2.865 194 T HA 0.351 4.707 4.350 0.010 0.000 0.294 194 T C 1.057 175.887 174.700 0.217 0.000 1.119 194 T CA -0.685 61.527 62.100 0.186 0.000 1.007 194 T CB 1.382 70.409 68.868 0.265 0.000 1.225 194 T HN -0.293 nan 8.240 nan 0.000 0.515 195 V N 1.483 121.506 119.914 0.181 0.000 2.380 195 V HA -0.051 4.075 4.120 0.010 0.000 0.251 195 V C 2.835 178.999 176.094 0.117 0.000 1.063 195 V CA 2.740 65.119 62.300 0.131 0.000 1.055 195 V CB -1.389 30.485 31.823 0.085 0.000 0.657 195 V HN 1.092 nan 8.190 nan 0.000 0.455 196 G N -1.129 107.742 108.800 0.119 0.000 2.421 196 G HA2 -0.279 3.687 3.960 0.010 0.000 0.216 196 G HA3 -0.279 3.687 3.960 0.010 0.000 0.216 196 G C 1.272 176.175 174.900 0.004 0.000 1.171 196 G CA 1.168 46.285 45.100 0.029 0.000 0.775 196 G HN 0.622 nan 8.290 nan 0.000 0.543 197 H N 0.872 119.972 119.070 0.050 0.000 2.352 197 H HA 0.101 4.663 4.556 0.009 0.000 0.299 197 H C 2.838 178.208 175.328 0.070 0.000 1.097 197 H CA 1.506 57.585 56.048 0.052 0.000 1.311 197 H CB -0.245 29.535 29.762 0.030 0.000 1.377 197 H HN 0.414 nan 8.280 nan 0.000 0.504 198 A N 0.688 123.618 122.820 0.183 0.000 1.898 198 A HA -0.102 4.224 4.320 0.010 0.000 0.216 198 A C 2.354 180.016 177.584 0.129 0.000 1.181 198 A CA 1.288 53.402 52.037 0.129 0.000 0.620 198 A CB -0.786 18.269 19.000 0.091 0.000 0.819 198 A HN 0.323 nan 8.150 nan 0.000 0.442 199 L N -0.721 120.553 121.223 0.084 0.000 2.046 199 L HA -0.220 4.126 4.340 0.010 0.000 0.208 199 L C 3.106 180.005 176.870 0.049 0.000 1.077 199 L CA 1.149 56.018 54.840 0.049 0.000 0.747 199 L CB -0.561 41.523 42.059 0.042 0.000 0.896 199 L HN 0.445 nan 8.230 nan 0.000 0.432 200 A N -0.208 122.649 122.820 0.061 0.000 1.902 200 A HA -0.266 4.060 4.320 0.010 0.000 0.217 200 A C 2.183 179.806 177.584 0.065 0.000 1.181 200 A CA 1.538 53.602 52.037 0.045 0.000 0.623 200 A CB -0.841 18.172 19.000 0.022 0.000 0.818 200 A HN 0.417 nan 8.150 nan 0.000 0.443 201 F N 0.691 120.618 119.950 -0.038 0.000 2.102 201 F HA -0.168 4.366 4.527 0.012 0.000 0.298 201 F C 1.901 177.629 175.800 -0.119 0.000 1.105 201 F CA 1.778 59.742 58.000 -0.061 0.000 1.239 201 F CB -0.265 38.705 39.000 -0.050 0.000 0.991 201 F HN 0.176 nan 8.300 nan 0.000 0.474 202 I N 0.500 120.998 120.570 -0.121 0.000 2.264 202 I HA -0.282 3.894 4.170 0.010 0.000 0.248 202 I C 2.065 178.025 176.117 -0.261 0.000 1.111 202 I CA 1.251 62.390 61.300 -0.268 0.000 1.382 202 I CB -0.510 37.440 38.000 -0.083 0.000 1.060 202 I HN 0.154 nan 8.210 nan 0.000 0.418 203 E N 0.692 120.793 120.200 -0.164 0.000 2.338 203 E HA -0.129 4.227 4.350 0.010 0.000 0.197 203 E C 1.793 178.299 176.600 -0.158 0.000 1.007 203 E CA 0.723 57.053 56.400 -0.117 0.000 0.849 203 E CB -0.122 29.541 29.700 -0.062 0.000 0.774 203 E HN 0.498 nan 8.360 nan 0.000 0.506 204 R N 0.040 120.382 120.500 -0.262 0.000 2.334 204 R HA 0.231 4.577 4.340 0.010 0.000 0.216 204 R C 0.900 177.009 176.300 -0.319 0.000 0.905 204 R CA -0.089 55.857 56.100 -0.258 0.000 1.064 204 R CB 0.303 30.442 30.300 -0.268 0.000 1.046 204 R HN 0.125 nan 8.270 nan 0.000 0.508 205 L N 1.089 122.074 121.223 -0.397 0.000 2.466 205 L HA 0.066 4.412 4.340 0.010 0.000 0.257 205 L C 1.735 178.512 176.870 -0.155 0.000 1.189 205 L CA -0.384 54.237 54.840 -0.365 0.000 0.813 205 L CB 0.577 42.286 42.059 -0.583 0.000 1.118 205 L HN -0.098 nan 8.230 nan 0.000 0.471 206 E N 1.014 121.164 120.200 -0.083 0.000 2.106 206 E HA -0.089 4.267 4.350 0.010 0.000 0.192 206 E C 0.352 176.983 176.600 0.051 0.000 0.984 206 E CA 1.389 57.784 56.400 -0.008 0.000 0.806 206 E CB 0.064 29.772 29.700 0.014 0.000 0.750 206 E HN 0.417 nan 8.360 nan 0.000 0.458 207 R N 0.341 120.927 120.500 0.144 0.000 2.564 207 R HA 0.202 4.548 4.340 0.010 0.000 0.282 207 R C -2.053 174.431 176.300 0.306 0.000 1.573 207 R CA -1.360 54.854 56.100 0.190 0.000 1.588 207 R CB 1.206 31.633 30.300 0.211 0.000 1.154 207 R HN -0.070 nan 8.270 nan 0.000 0.606 208 P HA -0.247 nan 4.420 nan 0.000 0.218 208 P C 1.088 178.555 177.300 0.278 0.000 1.146 208 P CA 1.156 64.382 63.100 0.210 0.000 0.813 208 P CB 0.294 32.031 31.700 0.062 0.000 0.778 209 E N 0.122 120.443 120.200 0.203 0.000 2.333 209 E HA -0.134 4.222 4.350 0.010 0.000 0.198 209 E C 1.630 178.366 176.600 0.226 0.000 1.007 209 E CA 0.927 57.442 56.400 0.190 0.000 0.845 209 E CB -1.134 28.635 29.700 0.114 0.000 0.766 209 E HN 0.333 nan 8.360 nan 0.000 0.507 210 L N -0.272 121.048 121.223 0.161 0.000 2.554 210 L HA 0.109 4.455 4.340 0.010 0.000 0.226 210 L C 0.173 177.022 176.870 -0.035 0.000 1.137 210 L CA 0.237 55.060 54.840 -0.027 0.000 0.863 210 L CB -0.068 41.831 42.059 -0.267 0.000 0.985 210 L HN -0.001 nan 8.230 nan 0.000 0.451 211 Y N -0.978 119.532 120.300 0.350 0.000 2.446 211 Y HA 0.669 5.225 4.550 0.010 0.000 0.345 211 Y C 0.609 176.354 175.900 -0.258 0.000 0.984 211 Y CA -0.810 57.409 58.100 0.199 0.000 1.058 211 Y CB 1.775 40.260 38.460 0.041 0.000 1.220 211 Y HN -0.162 nan 8.280 nan 0.000 0.455 212 G N 0.470 108.954 108.800 -0.526 0.000 3.135 212 G HA2 0.670 4.636 3.960 0.010 0.000 0.278 212 G HA3 0.670 4.636 3.960 0.010 0.000 0.278 212 G C -1.309 173.360 174.900 -0.385 0.000 1.302 212 G CA -0.767 43.650 45.100 -1.139 0.000 0.880 212 G HN 0.700 nan 8.290 nan 0.000 0.574 213 V N -2.067 117.676 119.914 -0.285 0.000 2.919 213 V HA 0.816 4.941 4.120 0.010 0.000 0.316 213 V C -0.746 175.387 176.094 0.065 0.000 1.077 213 V CA -1.206 61.072 62.300 -0.038 0.000 0.977 213 V CB 2.015 33.836 31.823 -0.004 0.000 1.039 213 V HN 0.657 nan 8.190 nan 0.000 0.441 214 N N 2.508 121.286 118.700 0.129 0.000 2.790 214 N HA 0.547 5.293 4.740 0.010 0.000 0.256 214 N C -3.016 172.601 175.510 0.177 0.000 1.409 214 N CA -1.656 51.507 53.050 0.188 0.000 0.799 214 N CB 1.494 40.094 38.487 0.189 0.000 1.170 214 N HN 0.531 nan 8.380 nan 0.000 0.507 215 P HA 0.196 nan 4.420 nan 0.000 0.274 215 P C -0.907 176.541 177.300 0.246 0.000 1.231 215 P CA -0.057 63.192 63.100 0.249 0.000 0.790 215 P CB 0.905 32.758 31.700 0.255 0.000 0.951 216 E N 0.909 121.183 120.200 0.123 0.000 2.234 216 E HA 0.230 4.586 4.350 0.010 0.000 0.266 216 E C 0.608 176.868 176.600 -0.566 0.000 0.877 216 E CA -0.764 55.485 56.400 -0.251 0.000 0.758 216 E CB 1.338 30.595 29.700 -0.739 0.000 1.170 216 E HN -0.009 nan 8.360 nan 0.000 0.415 217 V N 4.013 123.326 119.914 -1.001 0.000 2.231 217 V HA -0.311 3.815 4.120 0.010 0.000 0.250 217 V C 2.029 177.746 176.094 -0.629 0.000 1.058 217 V CA 2.602 64.046 62.300 -1.427 0.000 1.022 217 V CB -0.845 30.563 31.823 -0.693 0.000 0.640 217 V HN 0.938 nan 8.190 nan 0.000 0.445 218 G N -1.806 106.783 108.800 -0.351 0.000 2.432 218 G HA2 -0.245 3.721 3.960 0.010 0.000 0.219 218 G HA3 -0.245 3.721 3.960 0.010 0.000 0.219 218 G C 1.281 176.184 174.900 0.005 0.000 1.135 218 G CA 1.046 46.057 45.100 -0.148 0.000 0.767 218 G HN 0.691 nan 8.290 nan 0.000 0.550 219 H N 0.074 119.069 119.070 -0.125 0.000 2.321 219 H HA -0.035 4.525 4.556 0.008 0.000 0.300 219 H C 2.543 177.877 175.328 0.011 0.000 1.087 219 H CA 0.970 56.992 56.048 -0.043 0.000 1.319 219 H CB 0.284 30.041 29.762 -0.008 0.000 1.379 219 H HN 0.245 nan 8.280 nan 0.000 0.501 220 E N 1.016 121.333 120.200 0.196 0.000 2.150 220 E HA -0.138 4.218 4.350 0.010 0.000 0.193 220 E C 2.070 178.744 176.600 0.124 0.000 0.985 220 E CA 0.740 57.266 56.400 0.209 0.000 0.814 220 E CB -0.132 29.799 29.700 0.386 0.000 0.752 220 E HN 0.628 nan 8.360 nan 0.000 0.466 221 Q N -0.229 119.607 119.800 0.060 0.000 2.291 221 Q HA 0.036 4.382 4.340 0.010 0.000 0.205 221 Q C 1.978 177.985 176.000 0.012 0.000 0.970 221 Q CA 0.637 56.454 55.803 0.023 0.000 0.876 221 Q CB -0.105 28.619 28.738 -0.025 0.000 0.935 221 Q HN 0.270 nan 8.270 nan 0.000 0.455 222 M N -0.632 118.979 119.600 0.018 0.000 2.557 222 M HA -0.045 4.441 4.480 0.010 0.000 0.259 222 M C 1.541 177.849 176.300 0.014 0.000 1.086 222 M CA 0.763 56.066 55.300 0.004 0.000 1.096 222 M CB 0.272 32.872 32.600 -0.001 0.000 1.424 222 M HN 0.125 nan 8.290 nan 0.000 0.488 223 A N -0.606 122.233 122.820 0.032 0.000 2.387 223 A HA 0.497 4.823 4.320 0.010 0.000 0.234 223 A C 1.515 179.119 177.584 0.034 0.000 1.253 223 A CA 0.439 52.496 52.037 0.034 0.000 0.894 223 A CB -0.394 18.634 19.000 0.047 0.000 0.963 223 A HN 0.554 nan 8.150 nan 0.000 0.508 224 G N -0.494 108.323 108.800 0.028 0.000 2.168 224 G HA2 -0.235 3.731 3.960 0.010 0.000 0.257 224 G HA3 -0.235 3.731 3.960 0.010 0.000 0.257 224 G C 0.130 175.045 174.900 0.026 0.000 0.997 224 G CA 0.637 45.749 45.100 0.020 0.000 0.708 224 G HN 0.465 nan 8.290 nan 0.000 0.520 225 L N -0.211 121.042 121.223 0.049 0.000 2.439 225 L HA 0.404 4.749 4.340 0.010 0.000 0.259 225 L C 0.801 177.701 176.870 0.049 0.000 1.129 225 L CA -1.093 53.779 54.840 0.053 0.000 0.803 225 L CB 0.717 42.830 42.059 0.090 0.000 1.161 225 L HN 0.148 nan 8.230 nan 0.000 0.462 226 N N 0.900 119.596 118.700 -0.006 0.000 2.402 226 N HA -0.001 4.745 4.740 0.010 0.000 0.252 226 N C 0.456 175.999 175.510 0.055 0.000 1.118 226 N CA 0.167 53.170 53.050 -0.079 0.000 0.945 226 N CB 0.564 38.800 38.487 -0.418 0.000 1.147 226 N HN 0.541 nan 8.380 nan 0.000 0.495 227 F N 6.494 126.435 119.950 -0.015 0.000 2.069 227 F HA 0.002 4.534 4.527 0.007 0.000 0.298 227 F C -0.800 175.031 175.800 0.051 0.000 1.113 227 F CA 1.251 59.270 58.000 0.030 0.000 1.214 227 F CB -0.557 38.469 39.000 0.043 0.000 0.978 227 F HN 0.483 nan 8.300 nan 0.000 0.474 228 P HA -0.194 nan 4.420 nan 0.000 0.216 228 P C 1.104 178.413 177.300 0.015 0.000 1.150 228 P CA 2.007 65.102 63.100 -0.008 0.000 0.843 228 P CB -0.325 31.455 31.700 0.133 0.000 0.787 229 H N -1.451 117.552 119.070 -0.112 0.000 2.353 229 H HA -0.055 4.510 4.556 0.014 0.000 0.300 229 H C 2.222 177.466 175.328 -0.141 0.000 1.090 229 H CA 0.907 56.882 56.048 -0.123 0.000 1.327 229 H CB -0.583 29.119 29.762 -0.100 0.000 1.383 229 H HN 0.176 nan 8.280 nan 0.000 0.508 230 G N 1.272 110.059 108.800 -0.022 0.000 2.418 230 G HA2 -0.204 3.762 3.960 0.010 0.000 0.217 230 G HA3 -0.204 3.762 3.960 0.010 0.000 0.217 230 G C 1.566 176.358 174.900 -0.180 0.000 1.158 230 G CA 0.556 45.601 45.100 -0.092 0.000 0.771 230 G HN 0.176 nan 8.290 nan 0.000 0.545 231 I N 1.909 122.275 120.570 -0.339 0.000 2.315 231 I HA -0.073 4.103 4.170 0.010 0.000 0.248 231 I C 3.211 179.244 176.117 -0.140 0.000 1.117 231 I CA 0.921 62.029 61.300 -0.319 0.000 1.404 231 I CB -1.306 36.419 38.000 -0.459 0.000 1.071 231 I HN 0.253 nan 8.210 nan 0.000 0.419 232 A N 0.097 122.856 122.820 -0.102 0.000 1.902 232 A HA -0.274 4.051 4.320 0.010 0.000 0.217 232 A C 2.358 179.945 177.584 0.004 0.000 1.181 232 A CA 1.891 53.899 52.037 -0.047 0.000 0.623 232 A CB -0.730 18.216 19.000 -0.090 0.000 0.818 232 A HN 0.527 nan 8.150 nan 0.000 0.443 233 Q N -0.680 119.103 119.800 -0.028 0.000 2.119 233 Q HA -0.069 4.277 4.340 0.010 0.000 0.201 233 Q C 2.148 178.230 176.000 0.136 0.000 0.972 233 Q CA 1.436 57.266 55.803 0.044 0.000 0.847 233 Q CB -0.335 28.393 28.738 -0.015 0.000 0.903 233 Q HN 0.606 nan 8.270 nan 0.000 0.433 234 A N 0.617 123.467 122.820 0.049 0.000 1.902 234 A HA -0.148 4.178 4.320 0.010 0.000 0.217 234 A C 2.017 179.648 177.584 0.077 0.000 1.181 234 A CA 1.118 53.180 52.037 0.042 0.000 0.623 234 A CB -0.669 18.318 19.000 -0.021 0.000 0.818 234 A HN 0.449 nan 8.150 nan 0.000 0.443 235 L N -2.657 118.613 121.223 0.078 0.000 2.056 235 L HA -0.191 4.155 4.340 0.010 0.000 0.207 235 L C 2.501 179.463 176.870 0.154 0.000 1.078 235 L CA 1.542 56.445 54.840 0.104 0.000 0.749 235 L CB -0.472 41.637 42.059 0.083 0.000 0.901 235 L HN 0.752 nan 8.230 nan 0.000 0.433 236 W N 0.795 122.086 121.300 -0.014 0.000 2.342 236 W HA -0.249 4.418 4.660 0.011 0.000 0.297 236 W C 2.289 178.807 176.519 -0.001 0.000 1.213 236 W CA 1.693 59.030 57.345 -0.012 0.000 1.251 236 W CB -0.024 29.418 29.460 -0.030 0.000 1.136 236 W HN 0.097 nan 8.180 nan 0.000 0.526 237 A N -0.221 122.659 122.820 0.099 0.000 2.208 237 A HA 0.348 4.674 4.320 0.010 0.000 0.209 237 A C 1.743 179.297 177.584 -0.050 0.000 1.161 237 A CA 1.023 53.024 52.037 -0.061 0.000 0.782 237 A CB -1.088 17.947 19.000 0.059 0.000 0.816 237 A HN 0.898 nan 8.150 nan 0.000 0.477 238 G N -0.472 108.334 108.800 0.011 0.000 2.176 238 G HA2 -0.227 3.739 3.960 0.010 0.000 0.252 238 G HA3 -0.227 3.739 3.960 0.010 0.000 0.252 238 G C 0.496 175.490 174.900 0.158 0.000 1.024 238 G CA 0.575 45.719 45.100 0.072 0.000 0.755 238 G HN 0.368 nan 8.290 nan 0.000 0.507 239 K N -0.863 119.588 120.400 0.085 0.000 2.438 239 K HA 0.265 4.590 4.320 0.010 0.000 0.205 239 K C 0.727 177.294 176.600 -0.056 0.000 1.033 239 K CA -0.485 55.764 56.287 -0.063 0.000 1.089 239 K CB 0.755 33.157 32.500 -0.162 0.000 0.857 239 K HN 0.397 nan 8.250 nan 0.000 0.522 240 L N 2.206 123.521 121.223 0.153 0.000 2.404 240 L HA 0.162 4.508 4.340 0.010 0.000 0.277 240 L C 0.397 177.543 176.870 0.459 0.000 1.184 240 L CA 0.113 55.057 54.840 0.173 0.000 1.013 240 L CB -0.298 41.800 42.059 0.065 0.000 1.318 240 L HN -0.080 nan 8.230 nan 0.000 0.435 241 F N 2.587 122.638 119.950 0.169 0.000 2.416 241 F HA 0.171 4.705 4.527 0.011 0.000 0.296 241 F C 1.247 177.229 175.800 0.302 0.000 1.099 241 F CA 0.165 58.286 58.000 0.200 0.000 1.427 241 F CB -0.545 38.547 39.000 0.154 0.000 1.079 241 F HN 0.546 nan 8.300 nan 0.000 0.536 242 H N -1.831 117.437 119.070 0.331 0.000 2.967 242 H HA 0.473 5.034 4.556 0.009 0.000 0.318 242 H C -1.514 173.872 175.328 0.097 0.000 1.375 242 H CA -0.736 55.453 56.048 0.235 0.000 1.132 242 H CB 2.052 31.903 29.762 0.149 0.000 1.848 242 H HN -0.059 nan 8.280 nan 0.000 0.524 243 I N 1.966 122.460 120.570 -0.127 0.000 2.775 243 I HA 0.184 4.360 4.170 0.010 0.000 0.295 243 I C -1.554 174.535 176.117 -0.048 0.000 1.287 243 I CA -0.591 60.671 61.300 -0.064 0.000 1.029 243 I CB 2.137 39.993 38.000 -0.240 0.000 1.282 243 I HN 0.438 nan 8.210 nan 0.000 0.426 244 D N 7.651 128.083 120.400 0.054 0.000 2.344 244 D HA 0.533 5.179 4.640 0.010 0.000 0.239 244 D C -0.868 175.353 176.300 -0.132 0.000 1.064 244 D CA 0.057 54.069 54.000 0.021 0.000 0.829 244 D CB 2.105 42.949 40.800 0.074 0.000 1.129 244 D HN 0.312 nan 8.370 nan 0.000 0.506 245 L N 3.210 124.288 121.223 -0.243 0.000 2.317 245 L HA 0.545 4.891 4.340 0.010 0.000 0.281 245 L C 0.277 177.188 176.870 0.070 0.000 1.024 245 L CA -0.737 53.973 54.840 -0.216 0.000 0.810 245 L CB 1.118 42.795 42.059 -0.637 0.000 1.240 245 L HN 0.428 nan 8.230 nan 0.000 0.427 246 N N 1.426 120.235 118.700 0.181 0.000 3.441 246 N HA 0.558 5.304 4.740 0.010 0.000 0.313 246 N C -1.067 174.535 175.510 0.153 0.000 1.526 246 N CA -0.535 52.637 53.050 0.203 0.000 0.871 246 N CB 1.240 39.793 38.487 0.109 0.000 1.779 246 N HN 0.521 nan 8.380 nan 0.000 0.529 247 G N -1.446 107.381 108.800 0.045 0.000 2.563 247 G HA2 0.579 4.545 3.960 0.010 0.000 0.302 247 G HA3 0.579 4.545 3.960 0.010 0.000 0.302 247 G C -1.767 173.092 174.900 -0.069 0.000 1.301 247 G CA -0.347 44.730 45.100 -0.038 0.000 0.965 247 G HN 0.710 nan 8.290 nan 0.000 0.480 248 Q N -0.154 119.591 119.800 -0.092 0.000 2.320 248 Q HA 0.361 4.707 4.340 0.010 0.000 0.272 248 Q C -1.479 174.459 176.000 -0.104 0.000 1.023 248 Q CA -0.558 55.175 55.803 -0.116 0.000 0.855 248 Q CB 1.360 30.028 28.738 -0.116 0.000 1.367 248 Q HN 0.503 nan 8.270 nan 0.000 0.406 249 N N 2.828 121.457 118.700 -0.118 0.000 2.949 249 N HA 0.577 5.323 4.740 0.010 0.000 0.243 249 N C -0.256 175.206 175.510 -0.080 0.000 1.113 249 N CA 0.527 53.525 53.050 -0.086 0.000 0.980 249 N CB 1.168 39.611 38.487 -0.073 0.000 1.256 249 N HN 0.938 nan 8.380 nan 0.000 0.508 250 G N 1.150 109.912 108.800 -0.064 0.000 2.645 250 G HA2 -0.279 3.687 3.960 0.010 0.000 0.239 250 G HA3 -0.279 3.687 3.960 0.010 0.000 0.239 250 G C -0.237 174.632 174.900 -0.051 0.000 1.331 250 G CA -0.796 44.276 45.100 -0.046 0.000 0.890 250 G HN 0.390 nan 8.290 nan 0.000 0.572 251 I N 2.268 122.821 120.570 -0.028 0.000 2.347 251 I HA 0.452 4.628 4.170 0.010 0.000 0.294 251 I C 0.773 176.882 176.117 -0.012 0.000 1.090 251 I CA 0.440 61.730 61.300 -0.017 0.000 1.314 251 I CB 0.047 38.047 38.000 -0.001 0.000 1.423 251 I HN 0.829 nan 8.210 nan 0.000 0.503 252 K N 5.218 125.602 120.400 -0.027 0.000 2.756 252 K HA 0.274 4.600 4.320 0.010 0.000 0.286 252 K C -0.794 175.801 176.600 -0.008 0.000 1.029 252 K CA -1.096 55.200 56.287 0.016 0.000 0.791 252 K CB 0.539 33.048 32.500 0.014 0.000 1.481 252 K HN 0.245 nan 8.250 nan 0.000 0.360 253 Y N 0.335 120.645 120.300 0.016 0.000 2.709 253 Y HA 0.101 4.656 4.550 0.008 0.000 0.348 253 Y C 0.169 176.071 175.900 0.004 0.000 1.267 253 Y CA -0.304 57.806 58.100 0.017 0.000 1.486 253 Y CB 0.123 38.605 38.460 0.037 0.000 1.356 253 Y HN 0.615 nan 8.280 nan 0.000 0.639 254 D N 2.125 122.506 120.400 -0.032 0.000 2.342 254 D HA 0.020 4.666 4.640 0.010 0.000 0.260 254 D C 0.282 176.464 176.300 -0.196 0.000 1.278 254 D CA 0.185 54.115 54.000 -0.117 0.000 0.910 254 D CB 0.867 41.656 40.800 -0.019 0.000 1.079 254 D HN 0.741 nan 8.370 nan 0.000 0.496 255 Q N 2.076 121.655 119.800 -0.368 0.000 2.187 255 Q HA -0.045 4.301 4.340 0.010 0.000 0.199 255 Q C -0.074 175.852 176.000 -0.123 0.000 0.957 255 Q CA 0.434 56.063 55.803 -0.290 0.000 0.857 255 Q CB 0.245 28.782 28.738 -0.336 0.000 0.929 255 Q HN 0.553 nan 8.270 nan 0.000 0.453 256 D N 0.467 120.804 120.400 -0.105 0.000 2.723 256 D HA -0.161 4.485 4.640 0.010 0.000 0.236 256 D C -0.702 175.621 176.300 0.038 0.000 1.138 256 D CA 0.684 54.653 54.000 -0.052 0.000 0.676 256 D CB -1.319 39.397 40.800 -0.140 0.000 1.069 256 D HN 0.248 nan 8.370 nan 0.000 0.430 257 L N -0.220 121.026 121.223 0.038 0.000 2.475 257 L HA 0.232 4.578 4.340 0.010 0.000 0.253 257 L C 1.734 178.704 176.870 0.167 0.000 1.198 257 L CA -0.590 54.304 54.840 0.090 0.000 0.814 257 L CB 0.393 42.458 42.059 0.010 0.000 1.134 257 L HN 0.102 nan 8.230 nan 0.000 0.478 258 R N 0.665 121.252 120.500 0.146 0.000 2.734 258 R HA 0.054 4.400 4.340 0.010 0.000 0.266 258 R C -0.433 175.824 176.300 -0.071 0.000 1.044 258 R CA -0.536 55.514 56.100 -0.083 0.000 1.128 258 R CB 0.246 30.422 30.300 -0.207 0.000 1.010 258 R HN 0.349 nan 8.270 nan 0.000 0.461 259 F N 1.951 121.751 119.950 -0.251 0.000 2.572 259 F HA 0.247 4.778 4.527 0.008 0.000 0.370 259 F C 1.319 177.054 175.800 -0.108 0.000 1.103 259 F CA 1.708 59.652 58.000 -0.093 0.000 1.286 259 F CB 0.655 39.709 39.000 0.090 0.000 1.105 259 F HN 0.935 nan 8.300 nan 0.000 0.583 260 G N 3.237 111.468 108.800 -0.947 0.000 2.313 260 G HA2 -0.109 3.857 3.960 0.010 0.000 0.215 260 G HA3 -0.109 3.857 3.960 0.010 0.000 0.215 260 G C 0.293 174.968 174.900 -0.375 0.000 1.023 260 G CA -0.040 44.628 45.100 -0.720 0.000 0.626 260 G HN 1.278 nan 8.290 nan 0.000 0.503 261 A N 0.159 122.821 122.820 -0.263 0.000 2.296 261 A HA 0.847 5.173 4.320 0.010 0.000 0.264 261 A C 1.910 179.406 177.584 -0.148 0.000 1.097 261 A CA 1.936 53.878 52.037 -0.159 0.000 0.811 261 A CB 0.078 19.018 19.000 -0.099 0.000 1.072 261 A HN 2.546 nan 8.150 nan 0.000 0.495 262 G N -0.215 108.521 108.800 -0.108 0.000 2.520 262 G HA2 -0.187 3.779 3.960 0.010 0.000 0.248 262 G HA3 -0.187 3.779 3.960 0.010 0.000 0.248 262 G C -0.135 174.709 174.900 -0.093 0.000 1.161 262 G CA 0.431 45.474 45.100 -0.095 0.000 0.946 262 G HN 1.163 nan 8.290 nan 0.000 0.565 263 D N 1.440 121.791 120.400 -0.083 0.000 2.422 263 D HA 0.390 5.036 4.640 0.010 0.000 0.227 263 D C 1.558 177.812 176.300 -0.077 0.000 1.190 263 D CA -0.334 53.631 54.000 -0.058 0.000 0.905 263 D CB 0.915 41.702 40.800 -0.021 0.000 1.034 263 D HN 0.419 nan 8.370 nan 0.000 0.507 264 L N 5.197 126.360 121.223 -0.100 0.000 2.056 264 L HA -0.041 4.305 4.340 0.010 0.000 0.207 264 L C 2.113 178.929 176.870 -0.089 0.000 1.078 264 L CA 1.564 56.322 54.840 -0.137 0.000 0.749 264 L CB -0.187 41.784 42.059 -0.147 0.000 0.901 264 L HN 0.314 nan 8.230 nan 0.000 0.433 265 R N -0.579 119.891 120.500 -0.050 0.000 2.096 265 R HA -0.090 4.256 4.340 0.010 0.000 0.235 265 R C 2.199 178.593 176.300 0.156 0.000 1.127 265 R CA 1.210 57.307 56.100 -0.006 0.000 0.968 265 R CB -0.621 29.707 30.300 0.047 0.000 0.861 265 R HN 0.514 nan 8.270 nan 0.000 0.440 266 A N 1.271 124.189 122.820 0.164 0.000 1.972 266 A HA -0.096 4.230 4.320 0.010 0.000 0.219 266 A C 2.358 180.072 177.584 0.216 0.000 1.169 266 A CA 1.598 53.778 52.037 0.238 0.000 0.635 266 A CB -0.473 18.626 19.000 0.164 0.000 0.810 266 A HN 0.390 nan 8.150 nan 0.000 0.446 267 A N -0.990 121.885 122.820 0.091 0.000 1.902 267 A HA -0.031 4.295 4.320 0.010 0.000 0.217 267 A C 2.028 179.662 177.584 0.084 0.000 1.181 267 A CA 1.563 53.640 52.037 0.066 0.000 0.623 267 A CB -0.698 18.106 19.000 -0.326 0.000 0.818 267 A HN 0.736 nan 8.150 nan 0.000 0.443 268 F N -0.725 119.127 119.950 -0.164 0.000 2.075 268 F HA -0.180 4.351 4.527 0.007 0.000 0.297 268 F C 1.997 177.646 175.800 -0.252 0.000 1.113 268 F CA 1.819 59.630 58.000 -0.315 0.000 1.218 268 F CB -0.555 38.109 39.000 -0.561 0.000 0.984 268 F HN 0.376 nan 8.300 nan 0.000 0.472 269 W N -0.007 121.291 121.300 -0.004 0.000 2.425 269 W HA -0.121 4.543 4.660 0.006 0.000 0.277 269 W C 2.155 178.614 176.519 -0.099 0.000 1.231 269 W CA 0.520 57.795 57.345 -0.117 0.000 1.248 269 W CB -0.534 28.946 29.460 0.035 0.000 1.117 269 W HN 0.165 nan 8.180 nan 0.000 0.568 270 L N 0.042 121.381 121.223 0.193 0.000 2.027 270 L HA -0.131 4.215 4.340 0.010 0.000 0.206 270 L C 2.129 179.027 176.870 0.047 0.000 1.074 270 L CA 1.776 56.715 54.840 0.164 0.000 0.745 270 L CB -1.130 41.112 42.059 0.306 0.000 0.898 270 L HN -0.146 nan 8.230 nan 0.000 0.433 271 V N 0.239 120.125 119.914 -0.046 0.000 2.343 271 V HA -0.318 3.807 4.120 0.010 0.000 0.247 271 V C 2.367 178.359 176.094 -0.170 0.000 1.051 271 V CA 1.953 64.140 62.300 -0.189 0.000 1.036 271 V CB -0.902 30.688 31.823 -0.387 0.000 0.654 271 V HN 0.623 nan 8.190 nan 0.000 0.451 272 D N -0.042 120.192 120.400 -0.277 0.000 2.116 272 D HA -0.232 4.414 4.640 0.010 0.000 0.193 272 D C 1.972 178.257 176.300 -0.025 0.000 0.998 272 D CA 1.792 55.666 54.000 -0.210 0.000 0.836 272 D CB -0.173 40.424 40.800 -0.339 0.000 0.951 272 D HN 0.289 nan 8.370 nan 0.000 0.449 273 L N 0.103 121.337 121.223 0.019 0.000 2.027 273 L HA -0.018 4.328 4.340 0.010 0.000 0.206 273 L C 2.240 179.136 176.870 0.044 0.000 1.074 273 L CA 1.482 56.349 54.840 0.044 0.000 0.745 273 L CB -0.657 41.426 42.059 0.041 0.000 0.898 273 L HN 0.222 nan 8.230 nan 0.000 0.433 274 L N -0.639 120.611 121.223 0.045 0.000 2.042 274 L HA -0.188 4.158 4.340 0.010 0.000 0.210 274 L C 2.662 179.614 176.870 0.137 0.000 1.076 274 L CA 1.231 56.130 54.840 0.100 0.000 0.749 274 L CB -0.797 41.344 42.059 0.138 0.000 0.893 274 L HN 0.318 nan 8.230 nan 0.000 0.432 275 E N -0.201 120.056 120.200 0.097 0.000 2.072 275 E HA -0.121 4.235 4.350 0.010 0.000 0.190 275 E C 2.399 179.037 176.600 0.064 0.000 0.982 275 E CA 1.197 57.647 56.400 0.084 0.000 0.803 275 E CB -0.196 29.537 29.700 0.056 0.000 0.755 275 E HN 0.343 nan 8.360 nan 0.000 0.453 276 S N 0.904 116.636 115.700 0.054 0.000 2.383 276 S HA -0.071 4.405 4.470 0.010 0.000 0.227 276 S C 1.970 176.604 174.600 0.057 0.000 1.026 276 S CA 0.999 59.230 58.200 0.053 0.000 0.981 276 S CB -0.055 63.180 63.200 0.058 0.000 0.818 276 S HN 0.373 nan 8.310 nan 0.000 0.472 277 A N 0.403 123.265 122.820 0.070 0.000 2.206 277 A HA 0.445 4.771 4.320 0.010 0.000 0.211 277 A C 1.561 179.194 177.584 0.081 0.000 1.158 277 A CA 0.793 52.876 52.037 0.076 0.000 0.761 277 A CB -0.851 18.200 19.000 0.086 0.000 0.801 277 A HN 0.924 nan 8.150 nan 0.000 0.473 278 G N -1.421 107.427 108.800 0.081 0.000 2.246 278 G HA2 -0.315 3.651 3.960 0.010 0.000 0.273 278 G HA3 -0.315 3.651 3.960 0.010 0.000 0.273 278 G C -0.033 174.907 174.900 0.067 0.000 1.055 278 G CA 0.216 45.349 45.100 0.056 0.000 0.851 278 G HN 1.107 nan 8.290 nan 0.000 0.500 279 Y N 1.207 121.506 120.300 -0.001 0.000 2.620 279 Y HA 0.361 4.919 4.550 0.013 0.000 0.330 279 Y C 1.276 177.150 175.900 -0.043 0.000 1.186 279 Y CA 0.268 58.361 58.100 -0.012 0.000 1.467 279 Y CB 0.948 39.405 38.460 -0.004 0.000 1.262 279 Y HN 0.541 nan 8.280 nan 0.000 0.550 280 S N 3.113 118.410 115.700 -0.671 0.000 2.650 280 S HA 0.403 4.878 4.470 0.010 0.000 0.240 280 S C 0.650 174.786 174.600 -0.774 0.000 1.007 280 S CA -0.106 57.738 58.200 -0.593 0.000 0.984 280 S CB -0.306 62.712 63.200 -0.304 0.000 0.910 280 S HN 0.914 nan 8.310 nan 0.000 0.509 281 G N 2.126 110.078 108.800 -1.414 0.000 2.563 281 G HA2 0.574 4.540 3.960 0.010 0.000 0.283 281 G HA3 0.574 4.540 3.960 0.010 0.000 0.283 281 G C -3.003 171.572 174.900 -0.540 0.000 1.309 281 G CA -1.833 42.816 45.100 -0.752 0.000 1.022 281 G HN 0.251 nan 8.290 nan 0.000 0.501 282 P HA 0.256 nan 4.420 nan 0.000 0.269 282 P C -0.569 176.595 177.300 -0.226 0.000 1.209 282 P CA -0.267 62.689 63.100 -0.240 0.000 0.776 282 P CB 0.574 32.198 31.700 -0.126 0.000 0.876 283 R N 1.386 121.697 120.500 -0.314 0.000 2.522 283 R HA 0.228 4.574 4.340 0.010 0.000 0.290 283 R C 0.169 176.084 176.300 -0.640 0.000 1.216 283 R CA -0.132 55.696 56.100 -0.454 0.000 1.250 283 R CB -0.692 29.268 30.300 -0.566 0.000 1.143 283 R HN 0.530 nan 8.270 nan 0.000 0.553 284 H N 3.033 121.685 119.070 -0.697 0.000 2.502 284 H HA 0.230 4.792 4.556 0.009 0.000 0.327 284 H C -0.809 174.044 175.328 -0.791 0.000 1.099 284 H CA -0.506 55.179 56.048 -0.604 0.000 1.323 284 H CB 0.681 30.310 29.762 -0.222 0.000 1.450 284 H HN 0.302 nan 8.280 nan 0.000 0.502 285 F N 3.302 122.738 119.950 -0.856 0.000 2.388 285 F HA 0.100 4.632 4.527 0.008 0.000 0.358 285 F C 0.314 175.806 175.800 -0.512 0.000 1.122 285 F CA -0.764 56.856 58.000 -0.633 0.000 1.056 285 F CB 1.117 39.661 39.000 -0.760 0.000 1.155 285 F HN 0.498 nan 8.300 nan 0.000 0.461 286 D N 6.130 126.490 120.400 -0.067 0.000 2.462 286 D HA 0.293 4.939 4.640 0.010 0.000 0.249 286 D C -1.050 175.370 176.300 0.201 0.000 1.117 286 D CA -0.178 53.864 54.000 0.069 0.000 0.900 286 D CB 0.229 41.144 40.800 0.191 0.000 1.039 286 D HN 0.323 nan 8.370 nan 0.000 0.516 287 F N -0.018 119.914 119.950 -0.031 0.000 2.692 287 F HA 0.672 5.204 4.527 0.007 0.000 0.320 287 F C -1.420 174.347 175.800 -0.054 0.000 1.123 287 F CA -1.121 56.861 58.000 -0.030 0.000 0.961 287 F CB 1.553 40.563 39.000 0.016 0.000 1.383 287 F HN -0.213 nan 8.300 nan 0.000 0.483 288 K N 1.921 121.970 120.400 -0.585 0.000 2.507 288 K HA 0.422 4.748 4.320 0.010 0.000 0.252 288 K C -2.963 173.426 176.600 -0.352 0.000 0.943 288 K CA -1.889 54.010 56.287 -0.647 0.000 0.808 288 K CB 2.278 34.318 32.500 -0.767 0.000 1.142 288 K HN 0.280 nan 8.250 nan 0.000 0.426 289 P HA 0.103 nan 4.420 nan 0.000 0.271 289 P C -2.518 174.887 177.300 0.175 0.000 1.220 289 P CA -1.159 61.952 63.100 0.018 0.000 0.768 289 P CB -0.012 31.658 31.700 -0.049 0.000 0.848 290 P HA -0.059 nan 4.420 nan 0.000 0.266 290 P C 0.999 178.407 177.300 0.181 0.000 1.186 290 P CA 0.115 63.345 63.100 0.216 0.000 0.767 290 P CB 0.406 32.179 31.700 0.122 0.000 0.820 291 R N 1.170 121.795 120.500 0.208 0.000 2.328 291 R HA -0.078 4.268 4.340 0.010 0.000 0.207 291 R C 1.023 177.282 176.300 -0.070 0.000 1.056 291 R CA 1.664 57.739 56.100 -0.042 0.000 1.016 291 R CB -1.276 28.946 30.300 -0.130 0.000 0.872 291 R HN 0.464 nan 8.270 nan 0.000 0.471 292 T N -2.104 112.442 114.554 -0.014 0.000 3.035 292 T HA -0.001 4.355 4.350 0.010 0.000 0.268 292 T C 0.371 175.035 174.700 -0.059 0.000 1.109 292 T CA 0.339 62.421 62.100 -0.030 0.000 1.119 292 T CB -0.011 68.856 68.868 -0.002 0.000 0.900 292 T HN 0.178 nan 8.240 nan 0.000 0.503 293 E N 2.916 123.071 120.200 -0.076 0.000 2.283 293 E HA 0.402 4.758 4.350 0.010 0.000 0.271 293 E C -0.243 176.238 176.600 -0.198 0.000 1.031 293 E CA -0.699 55.637 56.400 -0.106 0.000 0.868 293 E CB 1.010 30.660 29.700 -0.082 0.000 1.094 293 E HN 0.603 nan 8.360 nan 0.000 0.401 294 D N -0.297 119.997 120.400 -0.178 0.000 2.511 294 D HA 0.102 4.748 4.640 0.010 0.000 0.276 294 D C 0.869 176.988 176.300 -0.300 0.000 1.220 294 D CA -0.550 53.294 54.000 -0.260 0.000 1.077 294 D CB -0.003 40.725 40.800 -0.120 0.000 1.126 294 D HN 0.302 nan 8.370 nan 0.000 0.583 295 F N -0.228 119.689 119.950 -0.055 0.000 2.161 295 F HA -0.147 4.386 4.527 0.010 0.000 0.300 295 F C 2.028 177.796 175.800 -0.054 0.000 1.089 295 F CA 1.206 59.153 58.000 -0.088 0.000 1.282 295 F CB -0.119 38.922 39.000 0.070 0.000 1.010 295 F HN 0.200 nan 8.300 nan 0.000 0.485 296 D N -0.083 120.440 120.400 0.204 0.000 2.144 296 D HA -0.135 4.511 4.640 0.010 0.000 0.199 296 D C 2.464 178.830 176.300 0.108 0.000 0.984 296 D CA 1.470 55.596 54.000 0.210 0.000 0.834 296 D CB -0.855 40.033 40.800 0.148 0.000 0.955 296 D HN 0.342 nan 8.370 nan 0.000 0.465 297 G N 0.580 109.388 108.800 0.013 0.000 2.422 297 G HA2 -0.155 3.811 3.960 0.010 0.000 0.218 297 G HA3 -0.155 3.811 3.960 0.010 0.000 0.218 297 G C 1.889 176.752 174.900 -0.061 0.000 1.140 297 G CA 0.440 45.531 45.100 -0.015 0.000 0.775 297 G HN 0.207 nan 8.290 nan 0.000 0.545 298 V N 0.018 119.814 119.914 -0.198 0.000 2.287 298 V HA -0.203 3.923 4.120 0.010 0.000 0.248 298 V C 2.472 178.368 176.094 -0.331 0.000 1.053 298 V CA 1.975 64.058 62.300 -0.360 0.000 1.027 298 V CB -0.676 30.765 31.823 -0.636 0.000 0.646 298 V HN 0.659 nan 8.190 nan 0.000 0.447 299 W N -0.129 121.231 121.300 0.102 0.000 2.402 299 W HA 0.011 4.678 4.660 0.012 0.000 0.286 299 W C 2.571 179.101 176.519 0.018 0.000 1.221 299 W CA 0.735 58.102 57.345 0.038 0.000 1.257 299 W CB -0.561 28.915 29.460 0.026 0.000 1.120 299 W HN 0.174 nan 8.180 nan 0.000 0.551 300 A N -0.193 122.733 122.820 0.177 0.000 1.898 300 A HA -0.203 4.123 4.320 0.010 0.000 0.216 300 A C 2.043 179.658 177.584 0.053 0.000 1.181 300 A CA 2.035 54.132 52.037 0.100 0.000 0.620 300 A CB -1.178 17.865 19.000 0.072 0.000 0.819 300 A HN 0.181 nan 8.150 nan 0.000 0.442 301 S N -0.560 115.180 115.700 0.066 0.000 2.356 301 S HA -0.049 4.427 4.470 0.010 0.000 0.223 301 S C 2.238 176.818 174.600 -0.032 0.000 1.032 301 S CA 1.533 59.781 58.200 0.080 0.000 1.005 301 S CB -0.468 62.874 63.200 0.238 0.000 0.867 301 S HN 0.792 nan 8.310 nan 0.000 0.449 302 A N 1.329 124.194 122.820 0.075 0.000 1.877 302 A HA 0.105 4.431 4.320 0.010 0.000 0.216 302 A C 2.418 179.929 177.584 -0.122 0.000 1.186 302 A CA 1.967 53.974 52.037 -0.051 0.000 0.620 302 A CB -1.345 17.615 19.000 -0.067 0.000 0.822 302 A HN 0.693 nan 8.150 nan 0.000 0.443 303 A N -0.549 122.249 122.820 -0.037 0.000 1.933 303 A HA 0.103 4.429 4.320 0.010 0.000 0.218 303 A C 2.397 179.908 177.584 -0.122 0.000 1.175 303 A CA 1.934 53.947 52.037 -0.040 0.000 0.628 303 A CB -1.364 17.649 19.000 0.022 0.000 0.814 303 A HN 0.775 nan 8.150 nan 0.000 0.444 304 G N -1.073 107.642 108.800 -0.142 0.000 2.432 304 G HA2 -0.230 3.736 3.960 0.010 0.000 0.219 304 G HA3 -0.230 3.736 3.960 0.010 0.000 0.219 304 G C 1.537 176.265 174.900 -0.287 0.000 1.135 304 G CA 1.209 46.207 45.100 -0.171 0.000 0.767 304 G HN 0.516 nan 8.290 nan 0.000 0.550 305 C N 0.520 119.521 119.300 -0.498 0.000 2.413 305 C HA -0.065 4.401 4.460 0.010 0.000 0.277 305 C C 3.026 177.590 174.990 -0.710 0.000 1.228 305 C CA 1.305 59.824 59.018 -0.831 0.000 1.731 305 C CB -0.832 25.817 27.740 -1.818 0.000 2.042 305 C HN 0.483 nan 8.230 nan 0.000 0.468 306 M N -0.285 118.873 119.600 -0.736 0.000 2.099 306 M HA -0.133 4.352 4.480 0.010 0.000 0.262 306 M C 2.463 178.615 176.300 -0.247 0.000 1.067 306 M CA 1.506 56.349 55.300 -0.762 0.000 1.124 306 M CB -0.665 31.546 32.600 -0.649 0.000 1.353 306 M HN 0.360 nan 8.290 nan 0.000 0.410 307 R N 1.025 121.444 120.500 -0.134 0.000 2.083 307 R HA -0.171 4.175 4.340 0.010 0.000 0.237 307 R C 1.636 177.913 176.300 -0.038 0.000 1.137 307 R CA 2.296 58.383 56.100 -0.023 0.000 0.951 307 R CB -0.334 29.943 30.300 -0.038 0.000 0.851 307 R HN 0.485 nan 8.270 nan 0.000 0.434 308 N N -1.014 117.652 118.700 -0.058 0.000 2.120 308 N HA -0.227 4.519 4.740 0.010 0.000 0.188 308 N C 1.624 177.205 175.510 0.118 0.000 1.024 308 N CA 1.307 54.323 53.050 -0.056 0.000 0.852 308 N CB -0.250 38.145 38.487 -0.152 0.000 1.003 308 N HN 0.223 nan 8.380 nan 0.000 0.424 309 Y N 1.800 122.244 120.300 0.241 0.000 2.128 309 Y HA -0.143 4.413 4.550 0.009 0.000 0.284 309 Y C 1.937 178.007 175.900 0.283 0.000 1.154 309 Y CA 1.380 59.731 58.100 0.419 0.000 1.149 309 Y CB -0.287 38.455 38.460 0.470 0.000 0.976 309 Y HN 0.021 nan 8.280 nan 0.000 0.505 310 L N -0.669 120.839 121.223 0.475 0.000 2.093 310 L HA -0.230 4.116 4.340 0.010 0.000 0.208 310 L C 2.349 179.331 176.870 0.187 0.000 1.085 310 L CA 1.287 56.371 54.840 0.406 0.000 0.755 310 L CB -0.533 41.798 42.059 0.453 0.000 0.904 310 L HN 0.277 nan 8.230 nan 0.000 0.435 311 I N -0.281 120.231 120.570 -0.098 0.000 2.179 311 I HA -0.311 3.864 4.170 0.010 0.000 0.242 311 I C 2.425 178.496 176.117 -0.077 0.000 1.088 311 I CA 1.344 62.442 61.300 -0.338 0.000 1.357 311 I CB -0.269 37.401 38.000 -0.550 0.000 1.051 311 I HN 0.198 nan 8.210 nan 0.000 0.409 312 L N 0.675 121.863 121.223 -0.058 0.000 2.042 312 L HA -0.249 4.097 4.340 0.010 0.000 0.210 312 L C 2.648 179.489 176.870 -0.048 0.000 1.076 312 L CA 1.478 56.300 54.840 -0.030 0.000 0.749 312 L CB -0.661 41.350 42.059 -0.079 0.000 0.893 312 L HN 0.258 nan 8.230 nan 0.000 0.432 313 K N 0.526 120.891 120.400 -0.058 0.000 2.032 313 K HA -0.270 4.056 4.320 0.010 0.000 0.209 313 K C 2.111 178.752 176.600 0.068 0.000 1.048 313 K CA 1.858 58.139 56.287 -0.011 0.000 0.927 313 K CB -0.084 32.490 32.500 0.123 0.000 0.712 313 K HN 0.305 nan 8.250 nan 0.000 0.441 314 E N 0.130 120.410 120.200 0.134 0.000 2.051 314 E HA -0.216 4.140 4.350 0.010 0.000 0.192 314 E C 1.944 178.637 176.600 0.155 0.000 0.991 314 E CA 0.931 57.432 56.400 0.169 0.000 0.799 314 E CB 0.128 29.993 29.700 0.275 0.000 0.748 314 E HN 0.220 nan 8.360 nan 0.000 0.449 315 R N 0.165 120.761 120.500 0.160 0.000 2.092 315 R HA -0.031 4.315 4.340 0.010 0.000 0.231 315 R C 2.224 178.693 176.300 0.281 0.000 1.119 315 R CA 1.110 57.346 56.100 0.227 0.000 0.970 315 R CB -0.930 29.497 30.300 0.210 0.000 0.864 315 R HN 0.259 nan 8.270 nan 0.000 0.440 316 A N 1.291 124.198 122.820 0.145 0.000 1.930 316 A HA 0.023 4.348 4.320 0.010 0.000 0.217 316 A C 2.389 180.023 177.584 0.083 0.000 1.175 316 A CA 1.585 53.598 52.037 -0.040 0.000 0.627 316 A CB -0.488 18.261 19.000 -0.417 0.000 0.815 316 A HN 0.316 nan 8.150 nan 0.000 0.443 317 A N -0.024 122.832 122.820 0.059 0.000 1.898 317 A HA 0.181 4.507 4.320 0.010 0.000 0.216 317 A C 2.502 180.111 177.584 0.042 0.000 1.181 317 A CA 2.008 54.077 52.037 0.052 0.000 0.620 317 A CB -1.017 18.019 19.000 0.059 0.000 0.819 317 A HN 1.023 nan 8.150 nan 0.000 0.442 318 A N -1.119 121.740 122.820 0.066 0.000 1.933 318 A HA -0.060 4.266 4.320 0.010 0.000 0.218 318 A C 2.077 179.522 177.584 -0.230 0.000 1.175 318 A CA 1.532 53.588 52.037 0.033 0.000 0.628 318 A CB -0.748 18.361 19.000 0.183 0.000 0.814 318 A HN 0.730 nan 8.150 nan 0.000 0.444 319 F N 0.523 120.176 119.950 -0.495 0.000 2.069 319 F HA -0.220 4.315 4.527 0.012 0.000 0.298 319 F C 2.424 178.073 175.800 -0.252 0.000 1.113 319 F CA 1.908 59.510 58.000 -0.662 0.000 1.214 319 F CB -0.016 38.885 39.000 -0.166 0.000 0.978 319 F HN 0.051 nan 8.300 nan 0.000 0.474 320 R N 0.634 121.001 120.500 -0.222 0.000 2.115 320 R HA 0.008 4.354 4.340 0.010 0.000 0.230 320 R C 2.154 178.342 176.300 -0.186 0.000 1.111 320 R CA 1.080 57.031 56.100 -0.248 0.000 0.976 320 R CB -1.385 28.889 30.300 -0.043 0.000 0.870 320 R HN 0.437 nan 8.270 nan 0.000 0.445 321 A N 1.017 123.761 122.820 -0.125 0.000 2.169 321 A HA -0.050 4.276 4.320 0.010 0.000 0.212 321 A C 0.495 178.043 177.584 -0.061 0.000 1.153 321 A CA -0.065 51.932 52.037 -0.067 0.000 0.756 321 A CB -0.114 18.875 19.000 -0.019 0.000 0.813 321 A HN 0.080 nan 8.150 nan 0.000 0.471 322 D N 0.134 120.475 120.400 -0.098 0.000 2.371 322 D HA 0.188 4.834 4.640 0.010 0.000 0.256 322 D C -1.676 174.605 176.300 -0.031 0.000 1.193 322 D CA -2.076 51.916 54.000 -0.013 0.000 0.881 322 D CB 1.202 42.047 40.800 0.075 0.000 1.143 322 D HN 0.002 nan 8.370 nan 0.000 0.473 323 P HA -0.144 nan 4.420 nan 0.000 0.216 323 P C 1.067 178.368 177.300 0.002 0.000 1.150 323 P CA 0.979 64.077 63.100 -0.002 0.000 0.837 323 P CB 0.276 31.983 31.700 0.012 0.000 0.786 324 E N -0.538 119.678 120.200 0.026 0.000 2.150 324 E HA -0.113 4.242 4.350 0.010 0.000 0.193 324 E C 1.763 178.380 176.600 0.028 0.000 0.985 324 E CA 0.754 57.176 56.400 0.038 0.000 0.814 324 E CB -0.208 29.530 29.700 0.064 0.000 0.752 324 E HN -0.035 nan 8.360 nan 0.000 0.466 325 V N 0.942 120.850 119.914 -0.010 0.000 2.379 325 V HA -0.246 3.880 4.120 0.010 0.000 0.245 325 V C 2.234 178.264 176.094 -0.106 0.000 1.044 325 V CA 1.775 64.016 62.300 -0.100 0.000 1.036 325 V CB -0.440 31.158 31.823 -0.375 0.000 0.664 325 V HN 0.299 nan 8.190 nan 0.000 0.453 326 Q N -0.212 119.529 119.800 -0.099 0.000 2.135 326 Q HA -0.281 4.065 4.340 0.010 0.000 0.204 326 Q C 2.327 178.316 176.000 -0.018 0.000 0.981 326 Q CA 2.042 57.808 55.803 -0.063 0.000 0.856 326 Q CB -0.208 28.501 28.738 -0.049 0.000 0.902 326 Q HN 0.748 nan 8.270 nan 0.000 0.425 327 E N 0.421 120.618 120.200 -0.004 0.000 2.072 327 E HA -0.184 4.172 4.350 0.010 0.000 0.191 327 E C 1.918 178.535 176.600 0.029 0.000 0.985 327 E CA 0.925 57.333 56.400 0.014 0.000 0.801 327 E CB -0.067 29.644 29.700 0.018 0.000 0.750 327 E HN 0.332 nan 8.360 nan 0.000 0.452 328 A N 1.227 124.070 122.820 0.039 0.000 1.933 328 A HA -0.125 4.201 4.320 0.010 0.000 0.218 328 A C 2.226 179.862 177.584 0.086 0.000 1.175 328 A CA 1.024 53.105 52.037 0.072 0.000 0.628 328 A CB -0.617 18.446 19.000 0.104 0.000 0.814 328 A HN 0.316 nan 8.150 nan 0.000 0.444 329 L N -1.082 120.180 121.223 0.065 0.000 2.046 329 L HA -0.204 4.142 4.340 0.010 0.000 0.208 329 L C 2.870 179.783 176.870 0.072 0.000 1.077 329 L CA 1.553 56.441 54.840 0.079 0.000 0.747 329 L CB -0.426 41.656 42.059 0.039 0.000 0.896 329 L HN 0.351 nan 8.230 nan 0.000 0.432 330 R N -0.323 120.205 120.500 0.046 0.000 2.090 330 R HA -0.069 4.277 4.340 0.010 0.000 0.228 330 R C 2.421 178.745 176.300 0.041 0.000 1.110 330 R CA 1.100 57.223 56.100 0.039 0.000 0.973 330 R CB -0.433 29.882 30.300 0.025 0.000 0.869 330 R HN 0.331 nan 8.270 nan 0.000 0.440 331 A N 0.524 123.369 122.820 0.042 0.000 1.972 331 A HA -0.113 4.213 4.320 0.010 0.000 0.219 331 A C 1.904 179.502 177.584 0.023 0.000 1.169 331 A CA 1.568 53.623 52.037 0.029 0.000 0.635 331 A CB -0.148 18.872 19.000 0.033 0.000 0.810 331 A HN 0.189 nan 8.150 nan 0.000 0.446 332 S N -1.623 114.118 115.700 0.068 0.000 2.575 332 S HA 0.238 4.714 4.470 0.010 0.000 0.215 332 S C 0.416 175.085 174.600 0.115 0.000 0.966 332 S CA 0.147 58.402 58.200 0.092 0.000 0.911 332 S CB 0.053 63.433 63.200 0.300 0.000 0.780 332 S HN 0.543 nan 8.310 nan 0.000 0.514 333 R N 0.203 120.750 120.500 0.077 0.000 3.651 333 R HA -0.107 4.239 4.340 0.010 0.000 0.292 333 R C 0.559 176.911 176.300 0.086 0.000 1.161 333 R CA 0.210 56.352 56.100 0.069 0.000 0.787 333 R CB -2.513 27.817 30.300 0.050 0.000 1.249 333 R HN 0.261 nan 8.270 nan 0.000 0.476 334 L N 0.746 122.027 121.223 0.097 0.000 2.191 334 L HA -0.163 4.183 4.340 0.010 0.000 0.212 334 L C 2.224 179.124 176.870 0.050 0.000 1.103 334 L CA 2.466 57.352 54.840 0.077 0.000 0.769 334 L CB -0.978 41.127 42.059 0.077 0.000 0.908 334 L HN 0.474 nan 8.230 nan 0.000 0.438 335 D N -0.326 120.101 120.400 0.045 0.000 2.117 335 D HA -0.235 4.411 4.640 0.010 0.000 0.198 335 D C 1.589 177.907 176.300 0.031 0.000 0.982 335 D CA 1.029 55.049 54.000 0.033 0.000 0.828 335 D CB -0.292 40.525 40.800 0.029 0.000 0.967 335 D HN 0.397 nan 8.370 nan 0.000 0.464 336 E N -0.155 120.066 120.200 0.035 0.000 2.204 336 E HA -0.082 4.274 4.350 0.010 0.000 0.194 336 E C 2.179 178.796 176.600 0.028 0.000 0.989 336 E CA 0.122 56.540 56.400 0.031 0.000 0.824 336 E CB -0.082 29.638 29.700 0.034 0.000 0.756 336 E HN 0.182 nan 8.360 nan 0.000 0.477 337 L N 0.711 121.954 121.223 0.032 0.000 2.131 337 L HA -0.069 4.277 4.340 0.010 0.000 0.210 337 L C 2.060 178.938 176.870 0.014 0.000 1.092 337 L CA 1.570 56.423 54.840 0.021 0.000 0.759 337 L CB -0.229 41.842 42.059 0.019 0.000 0.903 337 L HN -0.026 nan 8.230 nan 0.000 0.435 338 A N -0.799 122.034 122.820 0.020 0.000 2.206 338 A HA 0.057 4.383 4.320 0.010 0.000 0.211 338 A C 1.183 178.781 177.584 0.024 0.000 1.158 338 A CA 0.102 52.153 52.037 0.023 0.000 0.761 338 A CB -0.428 18.587 19.000 0.025 0.000 0.801 338 A HN 0.404 nan 8.150 nan 0.000 0.473 339 R N 0.600 121.113 120.500 0.021 0.000 2.404 339 R HA 0.418 4.764 4.340 0.010 0.000 0.291 339 R C -2.650 173.660 176.300 0.017 0.000 1.025 339 R CA -1.912 54.200 56.100 0.019 0.000 0.991 339 R CB 0.232 30.543 30.300 0.018 0.000 1.053 339 R HN 0.076 nan 8.270 nan 0.000 0.479 340 P HA -0.001 nan 4.420 nan 0.000 0.266 340 P C 0.209 177.514 177.300 0.007 0.000 1.195 340 P CA 0.116 63.225 63.100 0.015 0.000 0.768 340 P CB 0.691 32.400 31.700 0.015 0.000 0.838 341 T N 0.727 115.283 114.554 0.003 0.000 2.857 341 T HA 0.073 4.429 4.350 0.010 0.000 0.266 341 T C 0.866 175.561 174.700 -0.009 0.000 1.048 341 T CA 1.500 63.595 62.100 -0.007 0.000 1.139 341 T CB -0.045 68.815 68.868 -0.014 0.000 0.874 341 T HN 0.568 nan 8.240 nan 0.000 0.455 342 A N -0.047 122.770 122.820 -0.005 0.000 3.422 342 A HA 0.761 5.087 4.320 0.010 0.000 0.271 342 A C 1.071 178.654 177.584 -0.002 0.000 1.104 342 A CA 0.056 52.089 52.037 -0.007 0.000 0.899 342 A CB -0.005 18.987 19.000 -0.014 0.000 1.309 342 A HN 0.237 nan 8.150 nan 0.000 0.580 343 A N 0.746 123.568 122.820 0.002 0.000 2.121 343 A HA -0.033 4.293 4.320 0.010 0.000 0.218 343 A C 1.601 179.187 177.584 0.002 0.000 1.154 343 A CA 1.752 53.791 52.037 0.004 0.000 0.679 343 A CB -0.350 18.654 19.000 0.007 0.000 0.795 343 A HN 0.723 nan 8.150 nan 0.000 0.458 344 D N -0.860 119.541 120.400 0.001 0.000 2.310 344 D HA 0.257 4.903 4.640 0.010 0.000 0.212 344 D C 1.075 177.374 176.300 -0.002 0.000 0.965 344 D CA 1.011 55.012 54.000 0.000 0.000 0.879 344 D CB -0.786 40.014 40.800 0.001 0.000 0.921 344 D HN 1.049 nan 8.370 nan 0.000 0.510 345 G N -0.234 108.564 108.800 -0.004 0.000 2.663 345 G HA2 -0.178 3.788 3.960 0.010 0.000 0.686 345 G HA3 -0.178 3.788 3.960 0.010 0.000 0.686 345 G C 0.073 174.967 174.900 -0.010 0.000 1.288 345 G CA -0.235 44.862 45.100 -0.006 0.000 0.836 345 G HN 0.318 nan 8.290 nan 0.000 0.584 346 L N 0.279 121.494 121.223 -0.012 0.000 1.989 346 L HA -0.041 4.305 4.340 0.010 0.000 0.211 346 L C 2.844 179.703 176.870 -0.019 0.000 1.071 346 L CA 3.394 58.223 54.840 -0.018 0.000 0.749 346 L CB -0.721 41.327 42.059 -0.018 0.000 0.890 346 L HN 0.872 nan 8.230 nan 0.000 0.431 347 Q N -0.275 119.516 119.800 -0.014 0.000 2.096 347 Q HA -0.158 4.188 4.340 0.010 0.000 0.204 347 Q C 2.149 178.143 176.000 -0.010 0.000 0.982 347 Q CA 2.225 58.021 55.803 -0.013 0.000 0.850 347 Q CB -0.565 28.168 28.738 -0.009 0.000 0.901 347 Q HN 0.629 nan 8.270 nan 0.000 0.422 348 A N 0.129 122.945 122.820 -0.007 0.000 1.883 348 A HA -0.170 4.155 4.320 0.010 0.000 0.217 348 A C 2.033 179.614 177.584 -0.005 0.000 1.186 348 A CA 1.611 53.647 52.037 -0.003 0.000 0.624 348 A CB -0.975 18.024 19.000 -0.001 0.000 0.822 348 A HN 0.491 nan 8.150 nan 0.000 0.444 349 L N -0.248 120.968 121.223 -0.012 0.000 2.046 349 L HA -0.099 4.247 4.340 0.010 0.000 0.208 349 L C 2.235 179.092 176.870 -0.022 0.000 1.077 349 L CA 1.679 56.508 54.840 -0.018 0.000 0.747 349 L CB -0.457 41.585 42.059 -0.028 0.000 0.896 349 L HN 0.398 nan 8.230 nan 0.000 0.432 350 L N -0.611 120.595 121.223 -0.027 0.000 2.131 350 L HA -0.185 4.161 4.340 0.010 0.000 0.210 350 L C 1.717 178.578 176.870 -0.014 0.000 1.092 350 L CA 1.154 55.973 54.840 -0.035 0.000 0.759 350 L CB -0.655 41.381 42.059 -0.038 0.000 0.903 350 L HN 0.308 nan 8.230 nan 0.000 0.435 351 D N -0.991 119.407 120.400 -0.003 0.000 2.349 351 D HA -0.051 4.594 4.640 0.010 0.000 0.215 351 D C 0.420 176.733 176.300 0.022 0.000 1.016 351 D CA 0.484 54.489 54.000 0.010 0.000 0.870 351 D CB -0.075 40.729 40.800 0.007 0.000 0.917 351 D HN 0.136 nan 8.370 nan 0.000 0.524 352 D N 0.622 121.036 120.400 0.024 0.000 2.374 352 D HA 0.076 4.722 4.640 0.010 0.000 0.240 352 D C 1.104 177.442 176.300 0.064 0.000 1.229 352 D CA -0.139 53.882 54.000 0.036 0.000 0.895 352 D CB 0.421 41.234 40.800 0.023 0.000 1.046 352 D HN -0.091 nan 8.370 nan 0.000 0.498 353 R N 1.310 121.853 120.500 0.070 0.000 2.189 353 R HA -0.099 4.247 4.340 0.010 0.000 0.223 353 R C 2.039 178.408 176.300 0.114 0.000 1.092 353 R CA 1.183 57.341 56.100 0.096 0.000 0.989 353 R CB -0.004 30.341 30.300 0.076 0.000 0.876 353 R HN 0.420 nan 8.270 nan 0.000 0.457 354 S N -0.037 115.722 115.700 0.099 0.000 2.515 354 S HA 0.033 4.509 4.470 0.010 0.000 0.231 354 S C 1.873 176.565 174.600 0.153 0.000 0.987 354 S CA 0.672 58.951 58.200 0.132 0.000 0.936 354 S CB 0.311 63.576 63.200 0.108 0.000 0.766 354 S HN 0.315 nan 8.310 nan 0.000 0.528 355 A N -0.716 122.158 122.820 0.089 0.000 2.178 355 A HA 0.539 4.865 4.320 0.010 0.000 0.211 355 A C 1.307 178.957 177.584 0.110 0.000 1.157 355 A CA 0.286 52.321 52.037 -0.004 0.000 0.780 355 A CB -0.325 18.667 19.000 -0.014 0.000 0.828 355 A HN 0.657 nan 8.150 nan 0.000 0.476 356 F N -1.660 118.304 119.950 0.024 0.000 1.796 356 F HA 0.160 4.693 4.527 0.009 0.000 0.233 356 F C 1.499 177.364 175.800 0.109 0.000 1.242 356 F CA 0.463 58.496 58.000 0.054 0.000 1.308 356 F CB -0.223 38.781 39.000 0.006 0.000 1.920 356 F HN 0.063 nan 8.300 nan 0.000 0.237 357 E N 1.063 121.371 120.200 0.180 0.000 2.097 357 E HA -0.197 4.159 4.350 0.010 0.000 0.196 357 E C 0.812 177.419 176.600 0.012 0.000 1.000 357 E CA 2.088 58.524 56.400 0.059 0.000 0.804 357 E CB -0.175 29.599 29.700 0.124 0.000 0.740 357 E HN 0.540 nan 8.360 nan 0.000 0.454 358 E N -0.679 119.560 120.200 0.066 0.000 2.558 358 E HA 0.129 4.485 4.350 0.010 0.000 0.205 358 E C -0.641 176.011 176.600 0.086 0.000 1.006 358 E CA -0.438 55.991 56.400 0.049 0.000 0.961 358 E CB 0.158 29.889 29.700 0.052 0.000 1.044 358 E HN 0.157 nan 8.360 nan 0.000 0.465 359 F N 2.321 122.234 119.950 -0.061 0.000 2.467 359 F HA 0.066 4.598 4.527 0.009 0.000 0.362 359 F C 0.391 176.149 175.800 -0.070 0.000 1.090 359 F CA -0.567 57.402 58.000 -0.051 0.000 1.202 359 F CB 0.642 39.615 39.000 -0.046 0.000 1.113 359 F HN -0.163 nan 8.300 nan 0.000 0.541 360 D N 6.282 126.253 120.400 -0.715 0.000 2.468 360 D HA 0.103 4.748 4.640 0.010 0.000 0.218 360 D C 0.849 176.632 176.300 -0.862 0.000 1.155 360 D CA -0.042 53.617 54.000 -0.569 0.000 0.924 360 D CB 1.102 41.692 40.800 -0.349 0.000 1.029 360 D HN 0.425 nan 8.370 nan 0.000 0.515 361 V N 3.558 123.097 119.914 -0.624 0.000 2.407 361 V HA -0.197 3.929 4.120 0.010 0.000 0.248 361 V C 1.655 177.610 176.094 -0.231 0.000 1.055 361 V CA 1.546 63.618 62.300 -0.380 0.000 1.049 361 V CB -0.151 31.620 31.823 -0.088 0.000 0.662 361 V HN 0.516 nan 8.190 nan 0.000 0.455 362 D N 0.264 120.546 120.400 -0.197 0.000 2.144 362 D HA -0.089 4.557 4.640 0.010 0.000 0.200 362 D C 2.219 178.440 176.300 -0.131 0.000 0.978 362 D CA 1.550 55.474 54.000 -0.127 0.000 0.833 362 D CB -0.230 40.509 40.800 -0.101 0.000 0.961 362 D HN 0.449 nan 8.370 nan 0.000 0.470 363 A N 1.113 123.825 122.820 -0.179 0.000 1.898 363 A HA -0.006 4.319 4.320 0.010 0.000 0.216 363 A C 2.314 179.818 177.584 -0.132 0.000 1.181 363 A CA 2.044 53.992 52.037 -0.147 0.000 0.620 363 A CB -0.617 18.284 19.000 -0.166 0.000 0.819 363 A HN 0.228 nan 8.150 nan 0.000 0.442 364 A N -0.089 122.617 122.820 -0.190 0.000 1.898 364 A HA 0.190 4.516 4.320 0.010 0.000 0.216 364 A C 2.493 180.059 177.584 -0.030 0.000 1.181 364 A CA 1.965 53.955 52.037 -0.078 0.000 0.620 364 A CB -1.017 17.984 19.000 0.002 0.000 0.819 364 A HN 1.065 nan 8.150 nan 0.000 0.442 365 A N -0.180 122.615 122.820 -0.042 0.000 1.978 365 A HA 0.149 4.475 4.320 0.010 0.000 0.220 365 A C 2.361 179.926 177.584 -0.032 0.000 1.170 365 A CA 1.959 53.983 52.037 -0.020 0.000 0.636 365 A CB -0.815 18.171 19.000 -0.022 0.000 0.810 365 A HN 1.089 nan 8.150 nan 0.000 0.448 366 A N -0.511 122.282 122.820 -0.046 0.000 2.168 366 A HA 0.063 4.389 4.320 0.010 0.000 0.215 366 A C 1.277 178.834 177.584 -0.045 0.000 1.152 366 A CA -0.052 51.959 52.037 -0.044 0.000 0.716 366 A CB -0.193 18.778 19.000 -0.048 0.000 0.794 366 A HN 0.515 nan 8.150 nan 0.000 0.465 367 R N 0.674 121.146 120.500 -0.047 0.000 2.370 367 R HA 0.319 4.664 4.340 0.010 0.000 0.309 367 R C 0.640 176.894 176.300 -0.077 0.000 1.059 367 R CA 0.210 56.278 56.100 -0.053 0.000 0.981 367 R CB 0.456 30.729 30.300 -0.045 0.000 0.972 367 R HN 0.324 nan 8.270 nan 0.000 0.437 368 G N 2.428 111.177 108.800 -0.084 0.000 2.483 368 G HA2 0.070 4.036 3.960 0.010 0.000 0.248 368 G HA3 0.070 4.036 3.960 0.010 0.000 0.248 368 G C 0.906 175.682 174.900 -0.205 0.000 1.248 368 G CA -0.629 44.398 45.100 -0.121 0.000 0.838 368 G HN 0.488 nan 8.290 nan 0.000 0.566 369 M N 1.725 121.108 119.600 -0.361 0.000 2.541 369 M HA 0.155 4.641 4.480 0.010 0.000 0.252 369 M C 2.061 178.002 176.300 -0.598 0.000 1.125 369 M CA 0.590 55.467 55.300 -0.705 0.000 1.091 369 M CB -0.943 30.705 32.600 -1.587 0.000 1.420 369 M HN 1.197 nan 8.290 nan 0.000 0.486 370 A N 0.167 122.809 122.820 -0.298 0.000 2.832 370 A HA -0.233 4.093 4.320 0.010 0.000 0.280 370 A C 1.072 178.699 177.584 0.071 0.000 1.464 370 A CA 0.873 52.859 52.037 -0.084 0.000 0.804 370 A CB -2.776 16.203 19.000 -0.035 0.000 1.020 370 A HN 0.564 nan 8.150 nan 0.000 0.563 371 F N -0.515 119.461 119.950 0.044 0.000 2.325 371 F HA -0.102 4.432 4.527 0.011 0.000 0.299 371 F C 2.334 178.174 175.800 0.067 0.000 1.090 371 F CA 0.843 58.876 58.000 0.054 0.000 1.392 371 F CB 0.015 39.036 39.000 0.035 0.000 1.053 371 F HN 0.351 nan 8.300 nan 0.000 0.521 372 E N 0.558 120.900 120.200 0.237 0.000 2.072 372 E HA -0.194 4.162 4.350 0.010 0.000 0.191 372 E C 2.066 178.752 176.600 0.142 0.000 0.985 372 E CA 0.730 57.224 56.400 0.158 0.000 0.801 372 E CB -0.405 29.360 29.700 0.108 0.000 0.750 372 E HN 0.391 nan 8.360 nan 0.000 0.452 373 R N 0.762 121.342 120.500 0.133 0.000 2.081 373 R HA -0.134 4.212 4.340 0.010 0.000 0.235 373 R C 2.460 178.863 176.300 0.171 0.000 1.131 373 R CA 1.010 57.184 56.100 0.124 0.000 0.960 373 R CB -0.353 30.005 30.300 0.096 0.000 0.856 373 R HN 0.114 nan 8.270 nan 0.000 0.436 374 L N 1.184 122.537 121.223 0.217 0.000 2.017 374 L HA -0.160 4.186 4.340 0.010 0.000 0.208 374 L C 1.651 178.715 176.870 0.323 0.000 1.073 374 L CA 2.329 57.342 54.840 0.288 0.000 0.745 374 L CB -0.710 41.538 42.059 0.315 0.000 0.894 374 L HN 0.235 nan 8.230 nan 0.000 0.432 375 D N -1.619 118.934 120.400 0.255 0.000 2.178 375 D HA -0.228 4.418 4.640 0.010 0.000 0.202 375 D C 2.139 178.536 176.300 0.163 0.000 0.974 375 D CA 0.801 54.939 54.000 0.230 0.000 0.841 375 D CB 0.075 40.978 40.800 0.171 0.000 0.953 375 D HN 0.409 nan 8.370 nan 0.000 0.478 376 Q N -0.192 119.691 119.800 0.138 0.000 2.172 376 Q HA 0.029 4.375 4.340 0.010 0.000 0.200 376 Q C 2.027 178.089 176.000 0.103 0.000 0.964 376 Q CA 0.976 56.830 55.803 0.085 0.000 0.855 376 Q CB -0.240 28.540 28.738 0.069 0.000 0.918 376 Q HN 0.379 nan 8.270 nan 0.000 0.444 377 L N -0.427 120.911 121.223 0.192 0.000 2.083 377 L HA -0.139 4.207 4.340 0.010 0.000 0.209 377 L C 2.299 179.381 176.870 0.353 0.000 1.083 377 L CA 1.100 56.107 54.840 0.279 0.000 0.752 377 L CB -0.670 41.609 42.059 0.366 0.000 0.899 377 L HN 0.277 nan 8.230 nan 0.000 0.433 378 A N -0.537 122.444 122.820 0.268 0.000 1.930 378 A HA -0.255 4.071 4.320 0.010 0.000 0.217 378 A C 2.226 179.582 177.584 -0.380 0.000 1.175 378 A CA 1.855 53.765 52.037 -0.211 0.000 0.627 378 A CB -0.422 18.395 19.000 -0.305 0.000 0.815 378 A HN 0.364 nan 8.150 nan 0.000 0.443 379 M N 0.122 119.604 119.600 -0.198 0.000 2.099 379 M HA -0.123 4.363 4.480 0.010 0.000 0.262 379 M C 1.236 177.420 176.300 -0.194 0.000 1.067 379 M CA 2.151 57.310 55.300 -0.234 0.000 1.124 379 M CB -0.437 32.096 32.600 -0.112 0.000 1.353 379 M HN 0.329 nan 8.290 nan 0.000 0.410 380 D N -0.864 119.475 120.400 -0.102 0.000 2.123 380 D HA -0.186 4.460 4.640 0.010 0.000 0.196 380 D C 1.932 178.138 176.300 -0.157 0.000 0.992 380 D CA 1.680 55.610 54.000 -0.116 0.000 0.833 380 D CB -0.520 40.219 40.800 -0.102 0.000 0.954 380 D HN 0.571 nan 8.370 nan 0.000 0.455 381 H N -0.471 118.556 119.070 -0.072 0.000 2.321 381 H HA -0.057 4.504 4.556 0.009 0.000 0.300 381 H C 1.957 177.183 175.328 -0.171 0.000 1.087 381 H CA 0.941 56.965 56.048 -0.041 0.000 1.319 381 H CB -0.109 29.724 29.762 0.118 0.000 1.379 381 H HN 0.011 nan 8.280 nan 0.000 0.501 382 L N 0.483 121.516 121.223 -0.318 0.000 2.042 382 L HA -0.149 4.197 4.340 0.010 0.000 0.210 382 L C 1.585 178.320 176.870 -0.226 0.000 1.076 382 L CA 1.635 56.209 54.840 -0.442 0.000 0.749 382 L CB -0.460 41.088 42.059 -0.852 0.000 0.893 382 L HN 0.290 nan 8.230 nan 0.000 0.432 383 L N -0.302 120.805 121.223 -0.193 0.000 2.554 383 L HA 0.197 4.543 4.340 0.010 0.000 0.226 383 L C 1.397 178.217 176.870 -0.083 0.000 1.137 383 L CA 0.486 55.248 54.840 -0.130 0.000 0.863 383 L CB -0.863 41.122 42.059 -0.124 0.000 0.985 383 L HN 0.572 nan 8.230 nan 0.000 0.451 384 G N 0.740 109.499 108.800 -0.069 0.000 2.246 384 G HA2 -0.264 3.701 3.960 0.010 0.000 0.273 384 G HA3 -0.264 3.701 3.960 0.010 0.000 0.273 384 G C 0.420 175.286 174.900 -0.057 0.000 1.055 384 G CA 0.264 45.343 45.100 -0.035 0.000 0.851 384 G HN 0.484 nan 8.290 nan 0.000 0.500 385 A N -0.619 122.147 122.820 -0.091 0.000 2.701 385 A HA 0.814 5.140 4.320 0.010 0.000 0.297 385 A C 0.979 178.499 177.584 -0.106 0.000 1.197 385 A CA 1.204 53.192 52.037 -0.081 0.000 0.963 385 A CB 0.222 19.178 19.000 -0.073 0.000 1.175 385 A HN 1.135 nan 8.150 nan 0.000 0.531 386 R N -2.552 117.857 120.500 -0.151 0.000 4.157 386 R HA 0.189 4.534 4.340 0.010 0.000 0.095 386 R C 0.180 176.228 176.300 -0.419 0.000 0.248 386 R CA 0.312 56.300 56.100 -0.186 0.000 0.565 386 R CB -1.089 29.143 30.300 -0.113 0.000 1.033 386 R HN 1.729 nan 8.270 nan 0.000 0.542 387 G N 0.000 108.617 108.800 -0.304 0.000 5.446 387 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 387 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 387 G CA 0.000 44.944 45.100 -0.260 0.000 0.502 387 G HN 0.000 nan 8.290 nan 0.000 0.925