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 1crk_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVHEKRKLFP PSADYPDLRK HNNCMAECLT PAIYAKLRDK LTPNGYSLDQ DATA SEQUENCE CIQTGVDNPG HPFIKTVGMV AGDEESYEVF AEIFDPVIKA RHNGYDPRTM DATA SEQUENCE KHHTDLDASK ITHGQFDERY VLSSRVRTGR SIRGLSLPPA CSRAERREVE DATA SEQUENCE NVVVTALAGL KGDLSGKYYS LTNMSERDQQ QLIDDHFLFD KPVSPLLTCA DATA SEQUENCE GMARDWPDAR GIWHNNDKTF LVWINEEDHT RVISMEKGGN MKRVFERFCR DATA SEQUENCE GLKEVERLIK ERGWEFMWNE RLGYVLTCPS NLGTGLRAGV HVKLPRLSKD DATA SEQUENCE PRFPKILENL RLQKRGTGGV DTAAVADVYD ISNLDRMGRS EVELVQIVID DATA SEQUENCE GVNYLVDCEK KLEKGQDIKV PPPLPQFGRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.726 174.700 0.043 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 V N 2.560 122.506 119.914 0.053 0.000 2.383 2 V HA 0.755 4.878 4.120 0.004 0.000 0.275 2 V C -0.581 175.588 176.094 0.124 0.000 1.036 2 V CA -0.415 61.926 62.300 0.069 0.000 0.889 2 V CB 0.761 32.609 31.823 0.041 0.000 0.985 2 V HN 0.636 nan 8.190 nan 0.000 0.459 3 H N 1.812 120.887 119.070 0.009 0.000 3.149 3 H HA 0.266 4.824 4.556 0.004 0.000 0.334 3 H C 0.627 175.962 175.328 0.012 0.000 1.000 3 H CA -0.317 55.737 56.048 0.010 0.000 1.415 3 H CB 1.734 31.499 29.762 0.004 0.000 1.819 3 H HN 0.701 nan 8.280 nan 0.000 0.486 4 E N 3.315 123.379 120.200 -0.227 0.000 2.077 4 E HA -0.158 4.195 4.350 0.004 0.000 0.193 4 E C 0.099 176.661 176.600 -0.063 0.000 0.989 4 E CA 1.187 57.513 56.400 -0.124 0.000 0.800 4 E CB 0.115 29.724 29.700 -0.152 0.000 0.746 4 E HN 0.728 nan 8.360 nan 0.000 0.452 5 K N 0.711 121.023 120.400 -0.147 0.000 3.679 5 K HA -0.302 4.020 4.320 0.004 0.000 0.274 5 K C 0.676 177.276 176.600 -0.000 0.000 0.839 5 K CA 1.033 57.337 56.287 0.029 0.000 0.663 5 K CB -1.418 31.214 32.500 0.221 0.000 1.638 5 K HN 0.223 nan 8.250 nan 0.000 0.443 6 R N 2.475 122.949 120.500 -0.042 0.000 2.133 6 R HA -0.250 4.092 4.340 0.004 0.000 0.245 6 R C 0.270 176.560 176.300 -0.016 0.000 1.137 6 R CA 2.092 58.178 56.100 -0.022 0.000 0.947 6 R CB -0.126 30.162 30.300 -0.019 0.000 0.865 6 R HN 0.468 nan 8.270 nan 0.000 0.437 7 K N 0.102 120.498 120.400 -0.006 0.000 3.010 7 K HA -0.212 4.110 4.320 0.004 0.000 0.255 7 K C 0.759 177.313 176.600 -0.078 0.000 0.929 7 K CA 0.736 57.016 56.287 -0.010 0.000 0.687 7 K CB -1.162 31.342 32.500 0.006 0.000 1.304 7 K HN 0.453 nan 8.250 nan 0.000 0.479 8 L N -0.804 120.360 121.223 -0.099 0.000 2.558 8 L HA 0.116 4.458 4.340 0.004 0.000 0.225 8 L C 0.005 176.417 176.870 -0.763 0.000 1.128 8 L CA 0.936 55.579 54.840 -0.329 0.000 0.868 8 L CB 0.153 42.087 42.059 -0.209 0.000 1.006 8 L HN 0.077 nan 8.230 nan 0.000 0.454 9 F N -1.201 118.760 119.950 0.018 0.000 2.668 9 F HA 0.392 4.921 4.527 0.004 0.000 0.309 9 F C -2.299 173.517 175.800 0.027 0.000 1.117 9 F CA -2.126 55.888 58.000 0.022 0.000 0.951 9 F CB 0.561 39.576 39.000 0.026 0.000 1.323 9 F HN -0.216 nan 8.300 nan 0.000 0.451 10 P HA 0.129 nan 4.420 nan 0.000 0.267 10 P C -2.041 175.353 177.300 0.156 0.000 1.209 10 P CA -1.104 62.075 63.100 0.133 0.000 0.763 10 P CB 0.232 31.993 31.700 0.102 0.000 0.816 11 P HA -0.252 nan 4.420 nan 0.000 0.219 11 P C 1.228 178.686 177.300 0.264 0.000 1.151 11 P CA 1.642 64.837 63.100 0.158 0.000 0.850 11 P CB -0.243 31.493 31.700 0.060 0.000 0.784 12 S N -0.086 115.723 115.700 0.181 0.000 2.399 12 S HA -0.093 4.379 4.470 0.004 0.000 0.231 12 S C 2.117 176.788 174.600 0.118 0.000 1.022 12 S CA 1.222 59.508 58.200 0.143 0.000 0.983 12 S CB -0.882 62.338 63.200 0.034 0.000 0.803 12 S HN 0.257 nan 8.310 nan 0.000 0.480 13 A N 0.918 123.799 122.820 0.102 0.000 2.178 13 A HA -0.108 4.215 4.320 0.004 0.000 0.218 13 A C 1.494 179.088 177.584 0.017 0.000 1.157 13 A CA 1.259 53.313 52.037 0.029 0.000 0.689 13 A CB -0.212 18.793 19.000 0.009 0.000 0.787 13 A HN 0.292 nan 8.150 nan 0.000 0.465 14 D N -2.388 118.093 120.400 0.135 0.000 2.363 14 D HA 0.122 4.764 4.640 0.004 0.000 0.214 14 D C -0.491 175.819 176.300 0.018 0.000 1.093 14 D CA -0.204 53.878 54.000 0.138 0.000 0.837 14 D CB -0.068 40.901 40.800 0.282 0.000 0.948 14 D HN 0.462 nan 8.370 nan 0.000 0.507 15 Y N 3.213 123.383 120.300 -0.217 0.000 2.526 15 Y HA 0.157 4.709 4.550 0.004 0.000 0.330 15 Y C -1.746 173.883 175.900 -0.451 0.000 1.156 15 Y CA -1.678 56.087 58.100 -0.559 0.000 1.419 15 Y CB 0.458 38.723 38.460 -0.325 0.000 1.250 15 Y HN -0.040 nan 8.280 nan 0.000 0.540 16 P HA 0.016 nan 4.420 nan 0.000 0.272 16 P C -1.084 175.937 177.300 -0.466 0.000 1.223 16 P CA -0.265 62.463 63.100 -0.620 0.000 0.784 16 P CB 0.816 32.101 31.700 -0.691 0.000 0.923 17 D N 2.096 122.318 120.400 -0.297 0.000 2.453 17 D HA 0.108 4.750 4.640 0.004 0.000 0.223 17 D C 0.315 176.429 176.300 -0.310 0.000 1.183 17 D CA -0.081 53.801 54.000 -0.197 0.000 0.933 17 D CB -0.546 40.189 40.800 -0.108 0.000 1.038 17 D HN 0.227 nan 8.370 nan 0.000 0.513 18 L N 3.663 124.682 121.223 -0.341 0.000 2.848 18 L HA 0.281 4.624 4.340 0.004 0.000 0.240 18 L C 2.139 178.952 176.870 -0.096 0.000 1.232 18 L CA -0.314 54.240 54.840 -0.475 0.000 1.031 18 L CB 0.083 41.871 42.059 -0.451 0.000 1.338 18 L HN 0.205 nan 8.230 nan 0.000 0.509 19 R N 0.720 121.213 120.500 -0.012 0.000 2.096 19 R HA -0.106 4.237 4.340 0.004 0.000 0.235 19 R C 1.164 177.506 176.300 0.070 0.000 1.127 19 R CA 1.178 57.297 56.100 0.030 0.000 0.968 19 R CB 0.013 30.323 30.300 0.017 0.000 0.861 19 R HN 0.302 nan 8.270 nan 0.000 0.440 20 K N -0.067 120.417 120.400 0.140 0.000 2.437 20 K HA 0.101 4.423 4.320 0.004 0.000 0.205 20 K C -0.656 175.941 176.600 -0.006 0.000 1.026 20 K CA -0.111 56.209 56.287 0.055 0.000 1.153 20 K CB 0.499 32.999 32.500 -0.001 0.000 0.863 20 K HN 0.137 nan 8.250 nan 0.000 0.502 21 H N 1.272 120.289 119.070 -0.088 0.000 2.467 21 H HA 0.220 4.778 4.556 0.004 0.000 0.331 21 H C -0.154 175.118 175.328 -0.094 0.000 1.120 21 H CA -0.675 55.309 56.048 -0.107 0.000 1.270 21 H CB 0.768 30.461 29.762 -0.115 0.000 1.466 21 H HN 0.143 nan 8.280 nan 0.000 0.504 22 N N 2.668 121.331 118.700 -0.062 0.000 2.762 22 N HA 0.163 4.906 4.740 0.004 0.000 0.252 22 N C -1.354 174.114 175.510 -0.069 0.000 1.269 22 N CA -0.758 52.261 53.050 -0.053 0.000 0.799 22 N CB 0.831 39.276 38.487 -0.071 0.000 1.173 22 N HN 0.587 nan 8.380 nan 0.000 0.516 23 N N -1.003 117.678 118.700 -0.031 0.000 2.416 23 N HA 0.304 5.046 4.740 0.004 0.000 0.276 23 N C 0.280 175.774 175.510 -0.026 0.000 1.261 23 N CA -0.757 52.270 53.050 -0.038 0.000 0.790 23 N CB 0.792 39.256 38.487 -0.038 0.000 1.554 23 N HN 0.060 nan 8.380 nan 0.000 0.481 24 C N -0.424 118.861 119.300 -0.026 0.000 2.410 24 C HA -0.075 4.387 4.460 0.004 0.000 0.281 24 C C 2.476 177.449 174.990 -0.029 0.000 1.318 24 C CA 0.565 59.573 59.018 -0.018 0.000 1.776 24 C CB -1.110 26.625 27.740 -0.008 0.000 1.942 24 C HN 0.745 nan 8.230 nan 0.000 0.508 25 M N 1.653 121.223 119.600 -0.050 0.000 2.059 25 M HA -0.091 4.391 4.480 0.004 0.000 0.259 25 M C 2.468 178.715 176.300 -0.087 0.000 1.072 25 M CA 2.505 57.753 55.300 -0.087 0.000 1.117 25 M CB -1.247 31.284 32.600 -0.114 0.000 1.320 25 M HN 0.308 nan 8.290 nan 0.000 0.408 26 A N -0.151 122.621 122.820 -0.080 0.000 1.940 26 A HA -0.226 4.097 4.320 0.004 0.000 0.219 26 A C 2.062 179.617 177.584 -0.049 0.000 1.176 26 A CA 2.043 54.026 52.037 -0.091 0.000 0.631 26 A CB -0.963 18.016 19.000 -0.036 0.000 0.814 26 A HN 0.737 nan 8.150 nan 0.000 0.446 27 E N -1.475 118.709 120.200 -0.026 0.000 2.204 27 E HA -0.134 4.218 4.350 0.004 0.000 0.194 27 E C 1.302 177.901 176.600 -0.002 0.000 0.989 27 E CA 1.121 57.517 56.400 -0.008 0.000 0.824 27 E CB -0.084 29.613 29.700 -0.004 0.000 0.756 27 E HN 0.630 nan 8.360 nan 0.000 0.477 28 C N -0.062 119.232 119.300 -0.010 0.000 3.188 28 C HA 0.278 4.740 4.460 0.004 0.000 0.315 28 C C 0.582 175.578 174.990 0.010 0.000 1.285 28 C CA -0.786 58.234 59.018 0.004 0.000 1.729 28 C CB -0.281 27.463 27.740 0.006 0.000 2.257 28 C HN 0.272 nan 8.230 nan 0.000 0.645 29 L N 2.568 123.786 121.223 -0.007 0.000 2.439 29 L HA 0.435 4.778 4.340 0.004 0.000 0.269 29 L C 0.475 177.409 176.870 0.107 0.000 1.179 29 L CA 1.389 56.243 54.840 0.023 0.000 0.828 29 L CB 0.813 42.831 42.059 -0.067 0.000 1.106 29 L HN 0.392 nan 8.230 nan 0.000 0.467 30 T N 1.016 115.676 114.554 0.176 0.000 2.916 30 T HA 0.484 4.836 4.350 0.004 0.000 0.305 30 T C -2.172 172.663 174.700 0.224 0.000 1.119 30 T CA -1.586 60.620 62.100 0.177 0.000 1.008 30 T CB 1.573 70.491 68.868 0.084 0.000 1.129 30 T HN 0.363 nan 8.240 nan 0.000 0.480 31 P HA -0.194 nan 4.420 nan 0.000 0.218 31 P C 1.621 178.937 177.300 0.026 0.000 1.154 31 P CA 2.076 65.032 63.100 -0.239 0.000 0.872 31 P CB -0.136 31.334 31.700 -0.383 0.000 0.790 32 A N -1.396 121.444 122.820 0.033 0.000 1.897 32 A HA -0.131 4.191 4.320 0.004 0.000 0.215 32 A C 2.212 179.845 177.584 0.081 0.000 1.181 32 A CA 1.234 53.299 52.037 0.047 0.000 0.620 32 A CB -1.420 17.597 19.000 0.027 0.000 0.821 32 A HN 0.111 nan 8.150 nan 0.000 0.443 33 I N -2.069 118.567 120.570 0.110 0.000 2.252 33 I HA -0.240 3.932 4.170 0.004 0.000 0.245 33 I C 2.442 178.629 176.117 0.117 0.000 1.102 33 I CA 1.536 62.898 61.300 0.105 0.000 1.385 33 I CB -0.361 37.702 38.000 0.105 0.000 1.064 33 I HN 0.494 nan 8.210 nan 0.000 0.414 34 Y N 1.647 122.001 120.300 0.090 0.000 2.128 34 Y HA -0.315 4.237 4.550 0.004 0.000 0.284 34 Y C 2.540 178.481 175.900 0.069 0.000 1.154 34 Y CA 1.561 59.715 58.100 0.091 0.000 1.149 34 Y CB -0.492 38.119 38.460 0.251 0.000 0.976 34 Y HN 0.133 nan 8.280 nan 0.000 0.505 35 A N -0.042 122.832 122.820 0.090 0.000 1.933 35 A HA -0.228 4.094 4.320 0.004 0.000 0.218 35 A C 2.288 179.849 177.584 -0.039 0.000 1.175 35 A CA 1.937 53.981 52.037 0.012 0.000 0.628 35 A CB -0.741 18.297 19.000 0.063 0.000 0.814 35 A HN 0.524 nan 8.150 nan 0.000 0.444 36 K N -0.585 119.810 120.400 -0.008 0.000 2.148 36 K HA 0.046 4.368 4.320 0.004 0.000 0.204 36 K C 1.468 178.067 176.600 -0.001 0.000 1.050 36 K CA 1.182 57.476 56.287 0.012 0.000 0.942 36 K CB -0.166 32.356 32.500 0.036 0.000 0.724 36 K HN 0.485 nan 8.250 nan 0.000 0.446 37 L N -0.309 120.882 121.223 -0.052 0.000 2.556 37 L HA 0.162 4.504 4.340 0.004 0.000 0.226 37 L C 2.347 179.142 176.870 -0.125 0.000 1.089 37 L CA -0.107 54.725 54.840 -0.014 0.000 0.864 37 L CB -0.119 41.964 42.059 0.040 0.000 1.067 37 L HN 0.127 nan 8.230 nan 0.000 0.477 38 R N 1.173 121.479 120.500 -0.324 0.000 2.112 38 R HA -0.202 4.141 4.340 0.004 0.000 0.242 38 R C 0.805 176.967 176.300 -0.231 0.000 1.137 38 R CA 2.195 58.043 56.100 -0.419 0.000 0.944 38 R CB -0.057 29.948 30.300 -0.492 0.000 0.857 38 R HN 0.310 nan 8.270 nan 0.000 0.435 39 D N 0.423 120.693 120.400 -0.216 0.000 2.358 39 D HA 0.028 4.671 4.640 0.004 0.000 0.224 39 D C -0.416 175.636 176.300 -0.413 0.000 1.123 39 D CA 0.205 54.011 54.000 -0.323 0.000 0.833 39 D CB 0.386 40.925 40.800 -0.434 0.000 0.946 39 D HN 0.083 nan 8.370 nan 0.000 0.505 40 K N 1.269 121.595 120.400 -0.124 0.000 2.258 40 K HA 0.387 4.709 4.320 0.004 0.000 0.284 40 K C 0.322 176.974 176.600 0.086 0.000 1.051 40 K CA -0.320 55.963 56.287 -0.008 0.000 0.923 40 K CB 2.037 34.590 32.500 0.089 0.000 1.046 40 K HN 0.054 nan 8.250 nan 0.000 0.474 41 L N 1.747 122.983 121.223 0.022 0.000 2.334 41 L HA 0.368 4.710 4.340 0.004 0.000 0.272 41 L C 0.920 177.785 176.870 -0.009 0.000 1.020 41 L CA -0.962 53.918 54.840 0.067 0.000 0.812 41 L CB 1.708 43.796 42.059 0.048 0.000 1.264 41 L HN 0.659 nan 8.230 nan 0.000 0.439 42 T N -2.000 112.572 114.554 0.031 0.000 2.868 42 T HA 0.181 4.534 4.350 0.004 0.000 0.292 42 T C -1.896 172.823 174.700 0.031 0.000 1.028 42 T CA -1.553 60.538 62.100 -0.015 0.000 1.059 42 T CB 0.935 69.841 68.868 0.062 0.000 0.991 42 T HN 0.350 nan 8.240 nan 0.000 0.531 43 P HA -0.188 nan 4.420 nan 0.000 0.222 43 P C 1.146 178.475 177.300 0.049 0.000 1.154 43 P CA 1.375 64.491 63.100 0.027 0.000 0.874 43 P CB -0.010 31.702 31.700 0.020 0.000 0.787 44 N N -2.915 115.827 118.700 0.070 0.000 2.299 44 N HA 0.098 4.841 4.740 0.004 0.000 0.187 44 N C 1.096 176.674 175.510 0.113 0.000 1.099 44 N CA 1.096 54.197 53.050 0.085 0.000 0.867 44 N CB 0.599 39.139 38.487 0.088 0.000 0.974 44 N HN 0.178 nan 8.380 nan 0.000 0.477 45 G N 0.693 109.571 108.800 0.130 0.000 2.138 45 G HA2 -0.253 3.709 3.960 0.004 0.000 0.193 45 G HA3 -0.253 3.709 3.960 0.004 0.000 0.193 45 G C -0.375 174.639 174.900 0.190 0.000 0.998 45 G CA -0.524 44.654 45.100 0.131 0.000 0.668 45 G HN 0.293 nan 8.290 nan 0.000 0.516 46 Y N 2.698 123.065 120.300 0.112 0.000 2.497 46 Y HA 0.461 5.014 4.550 0.004 0.000 0.334 46 Y C 1.045 177.094 175.900 0.249 0.000 1.199 46 Y CA -0.019 58.175 58.100 0.155 0.000 1.425 46 Y CB 0.963 39.534 38.460 0.185 0.000 1.291 46 Y HN 0.506 nan 8.280 nan 0.000 0.562 47 S N 4.615 120.144 115.700 -0.284 0.000 2.568 47 S HA 0.295 4.768 4.470 0.004 0.000 0.302 47 S C 0.512 174.795 174.600 -0.529 0.000 1.082 47 S CA -0.935 57.154 58.200 -0.186 0.000 1.009 47 S CB 1.687 64.762 63.200 -0.209 0.000 1.069 47 S HN 0.752 nan 8.310 nan 0.000 0.500 48 L N 0.954 121.743 121.223 -0.724 0.000 2.081 48 L HA -0.113 4.229 4.340 0.004 0.000 0.212 48 L C 1.728 178.296 176.870 -0.502 0.000 1.080 48 L CA 2.088 56.351 54.840 -0.962 0.000 0.754 48 L CB -0.851 40.759 42.059 -0.749 0.000 0.893 48 L HN 0.819 nan 8.230 nan 0.000 0.433 49 D N -0.769 119.432 120.400 -0.332 0.000 2.149 49 D HA -0.214 4.428 4.640 0.004 0.000 0.198 49 D C 2.075 178.235 176.300 -0.233 0.000 0.990 49 D CA 1.552 55.438 54.000 -0.189 0.000 0.839 49 D CB 0.047 40.779 40.800 -0.115 0.000 0.948 49 D HN 0.637 nan 8.370 nan 0.000 0.460 50 Q N -0.212 119.367 119.800 -0.368 0.000 2.137 50 Q HA -0.062 4.280 4.340 0.004 0.000 0.198 50 Q C 2.577 178.449 176.000 -0.213 0.000 0.960 50 Q CA 0.632 56.212 55.803 -0.371 0.000 0.847 50 Q CB -0.003 28.261 28.738 -0.791 0.000 0.915 50 Q HN 0.295 nan 8.270 nan 0.000 0.448 51 C N 1.284 120.434 119.300 -0.250 0.000 2.393 51 C HA -0.161 4.302 4.460 0.004 0.000 0.276 51 C C 2.504 177.425 174.990 -0.115 0.000 1.215 51 C CA 1.036 60.021 59.018 -0.055 0.000 1.743 51 C CB -0.999 26.608 27.740 -0.220 0.000 2.044 51 C HN 0.639 nan 8.230 nan 0.000 0.464 52 I N -0.299 120.155 120.570 -0.194 0.000 3.684 52 I HA 0.033 4.206 4.170 0.004 0.000 0.304 52 I C 2.163 178.204 176.117 -0.128 0.000 1.278 52 I CA 0.751 61.945 61.300 -0.176 0.000 1.272 52 I CB -0.615 37.262 38.000 -0.206 0.000 1.029 52 I HN 0.232 nan 8.210 nan 0.000 0.458 53 Q N 1.757 121.498 119.800 -0.099 0.000 1.993 53 Q HA -0.213 4.130 4.340 0.004 0.000 0.202 53 Q C 2.368 178.337 176.000 -0.051 0.000 0.984 53 Q CA 3.099 58.856 55.803 -0.077 0.000 0.837 53 Q CB -0.715 27.989 28.738 -0.056 0.000 0.902 53 Q HN 0.523 nan 8.270 nan 0.000 0.423 54 T N -1.265 113.272 114.554 -0.027 0.000 2.778 54 T HA -0.152 4.201 4.350 0.004 0.000 0.269 54 T C 1.547 176.235 174.700 -0.021 0.000 1.050 54 T CA 1.649 63.740 62.100 -0.015 0.000 1.137 54 T CB -0.687 68.182 68.868 0.001 0.000 0.860 54 T HN 0.538 nan 8.240 nan 0.000 0.468 55 G N -0.180 108.600 108.800 -0.034 0.000 2.484 55 G HA2 -0.030 3.933 3.960 0.004 0.000 0.218 55 G HA3 -0.030 3.933 3.960 0.004 0.000 0.218 55 G C 1.614 176.530 174.900 0.026 0.000 1.130 55 G CA 0.775 45.862 45.100 -0.021 0.000 0.784 55 G HN 0.512 nan 8.290 nan 0.000 0.543 56 V N 0.816 120.705 119.914 -0.040 0.000 2.649 56 V HA -0.054 4.068 4.120 0.004 0.000 0.248 56 V C 2.193 178.348 176.094 0.101 0.000 1.054 56 V CA 1.929 64.191 62.300 -0.064 0.000 1.073 56 V CB -0.136 31.587 31.823 -0.167 0.000 0.699 56 V HN 0.290 nan 8.190 nan 0.000 0.463 57 D N -0.091 120.326 120.400 0.029 0.000 2.289 57 D HA -0.010 4.632 4.640 0.004 0.000 0.207 57 D C 0.553 176.843 176.300 -0.016 0.000 0.966 57 D CA 0.618 54.625 54.000 0.012 0.000 0.868 57 D CB 0.074 40.865 40.800 -0.015 0.000 0.943 57 D HN 0.327 nan 8.370 nan 0.000 0.514 58 N N 0.652 119.334 118.700 -0.029 0.000 2.746 58 N HA 0.109 4.852 4.740 0.004 0.000 0.250 58 N C -2.035 173.351 175.510 -0.207 0.000 1.146 58 N CA -1.094 51.888 53.050 -0.113 0.000 0.828 58 N CB 1.821 40.260 38.487 -0.080 0.000 1.158 58 N HN 0.005 nan 8.380 nan 0.000 0.519 59 P HA -0.084 nan 4.420 nan 0.000 0.221 59 P C 0.852 177.895 177.300 -0.429 0.000 1.145 59 P CA 1.091 63.739 63.100 -0.754 0.000 0.795 59 P CB 0.574 31.709 31.700 -0.943 0.000 0.775 60 G N -0.108 108.459 108.800 -0.389 0.000 2.698 60 G HA2 -0.188 3.775 3.960 0.004 0.000 0.233 60 G HA3 -0.188 3.775 3.960 0.004 0.000 0.233 60 G C -1.001 173.563 174.900 -0.561 0.000 1.352 60 G CA -0.504 44.381 45.100 -0.358 0.000 0.879 60 G HN 0.419 nan 8.290 nan 0.000 0.567 61 H N 0.419 119.202 119.070 -0.480 0.000 2.679 61 H HA 0.422 4.980 4.556 0.004 0.000 0.360 61 H C -1.695 173.090 175.328 -0.905 0.000 1.105 61 H CA -1.054 54.474 56.048 -0.868 0.000 1.196 61 H CB 2.500 31.346 29.762 -1.526 0.000 1.636 61 H HN 0.324 nan 8.280 nan 0.000 0.531 62 P HA -0.032 nan 4.420 nan 0.000 0.252 62 P C 0.551 177.930 177.300 0.132 0.000 1.265 62 P CA 0.568 63.643 63.100 -0.042 0.000 0.775 62 P CB -0.271 31.499 31.700 0.116 0.000 1.128 63 F N -1.299 118.676 119.950 0.042 0.000 2.559 63 F HA 0.310 4.840 4.527 0.004 0.000 0.286 63 F C 1.039 176.843 175.800 0.005 0.000 1.108 63 F CA -0.909 57.098 58.000 0.011 0.000 1.436 63 F CB -0.829 38.165 39.000 -0.009 0.000 1.130 63 F HN -0.245 nan 8.300 nan 0.000 0.584 64 I N 1.528 122.114 120.570 0.026 0.000 2.378 64 I HA 0.306 4.478 4.170 0.004 0.000 0.291 64 I C -0.239 175.854 176.117 -0.040 0.000 0.992 64 I CA -1.644 59.660 61.300 0.006 0.000 1.154 64 I CB 1.183 39.185 38.000 0.004 0.000 1.315 64 I HN -0.051 nan 8.210 nan 0.000 0.448 65 K N 5.803 126.191 120.400 -0.020 0.000 2.419 65 K HA 0.245 4.568 4.320 0.004 0.000 0.282 65 K C -0.390 176.188 176.600 -0.037 0.000 1.056 65 K CA 0.196 56.463 56.287 -0.032 0.000 1.035 65 K CB -0.028 32.453 32.500 -0.031 0.000 0.921 65 K HN 0.764 nan 8.250 nan 0.000 0.472 66 T N -1.296 113.231 114.554 -0.044 0.000 2.876 66 T HA 0.249 4.601 4.350 0.004 0.000 0.289 66 T C 1.045 175.729 174.700 -0.027 0.000 1.014 66 T CA -1.051 61.028 62.100 -0.035 0.000 0.986 66 T CB 1.627 70.465 68.868 -0.049 0.000 1.021 66 T HN 0.112 nan 8.240 nan 0.000 0.458 67 V N 1.741 121.651 119.914 -0.008 0.000 2.302 67 V HA 0.283 4.405 4.120 0.004 0.000 0.243 67 V C 2.367 178.455 176.094 -0.009 0.000 1.036 67 V CA 1.886 64.190 62.300 0.006 0.000 1.020 67 V CB -1.284 30.569 31.823 0.050 0.000 0.657 67 V HN 1.452 nan 8.190 nan 0.000 0.453 68 G N 0.160 108.953 108.800 -0.011 0.000 2.176 68 G HA2 -0.224 3.739 3.960 0.004 0.000 0.232 68 G HA3 -0.224 3.739 3.960 0.004 0.000 0.232 68 G C 0.073 174.942 174.900 -0.052 0.000 0.986 68 G CA 0.423 45.504 45.100 -0.032 0.000 0.643 68 G HN 0.659 nan 8.290 nan 0.000 0.522 69 M N -2.443 117.136 119.600 -0.035 0.000 3.213 69 M HA 0.899 5.382 4.480 0.004 0.000 0.278 69 M C -1.481 174.855 176.300 0.059 0.000 1.332 69 M CA -1.191 54.076 55.300 -0.056 0.000 0.810 69 M CB 2.310 34.773 32.600 -0.228 0.000 1.676 69 M HN 0.469 nan 8.290 nan 0.000 0.463 70 V N 0.139 120.125 119.914 0.120 0.000 3.204 70 V HA 0.831 4.954 4.120 0.004 0.000 0.298 70 V C -1.496 174.777 176.094 0.297 0.000 1.328 70 V CA -0.424 61.995 62.300 0.200 0.000 1.035 70 V CB 2.439 34.343 31.823 0.136 0.000 1.095 70 V HN 1.121 nan 8.190 nan 0.000 0.442 71 A N 1.784 124.690 122.820 0.142 0.000 2.288 71 A HA 0.711 5.033 4.320 0.004 0.000 0.320 71 A C 0.974 178.452 177.584 -0.177 0.000 1.217 71 A CA 0.244 52.260 52.037 -0.036 0.000 0.840 71 A CB 1.396 20.124 19.000 -0.453 0.000 1.179 71 A HN 1.315 nan 8.150 nan 0.000 0.504 72 G N 1.412 109.927 108.800 -0.476 0.000 2.408 72 G HA2 0.276 4.239 3.960 0.004 0.000 0.215 72 G HA3 0.276 4.239 3.960 0.004 0.000 0.215 72 G C 0.184 174.775 174.900 -0.515 0.000 1.156 72 G CA 1.151 45.567 45.100 -1.140 0.000 0.793 72 G HN 0.859 nan 8.290 nan 0.000 0.535 73 D N -2.757 117.477 120.400 -0.276 0.000 2.626 73 D HA 0.214 4.856 4.640 0.004 0.000 0.278 73 D C 0.690 176.969 176.300 -0.034 0.000 1.211 73 D CA -0.733 53.204 54.000 -0.106 0.000 0.903 73 D CB 0.781 41.556 40.800 -0.042 0.000 1.408 73 D HN -0.023 nan 8.370 nan 0.000 0.454 74 E N -0.635 119.577 120.200 0.019 0.000 2.153 74 E HA -0.223 4.130 4.350 0.004 0.000 0.194 74 E C 0.829 177.455 176.600 0.043 0.000 0.988 74 E CA 1.220 57.656 56.400 0.060 0.000 0.811 74 E CB 0.120 29.856 29.700 0.059 0.000 0.746 74 E HN 0.468 nan 8.360 nan 0.000 0.466 75 E N -0.098 120.105 120.200 0.005 0.000 2.347 75 E HA -0.053 4.299 4.350 0.004 0.000 0.196 75 E C 1.899 178.447 176.600 -0.086 0.000 1.008 75 E CA 0.702 57.082 56.400 -0.034 0.000 0.852 75 E CB 0.137 29.813 29.700 -0.040 0.000 0.783 75 E HN 0.107 nan 8.360 nan 0.000 0.505 76 S N 0.067 115.733 115.700 -0.058 0.000 2.383 76 S HA -0.179 4.293 4.470 0.004 0.000 0.229 76 S C 1.307 175.811 174.600 -0.159 0.000 1.030 76 S CA 0.987 59.195 58.200 0.014 0.000 1.002 76 S CB -0.343 62.933 63.200 0.127 0.000 0.829 76 S HN 0.366 nan 8.310 nan 0.000 0.467 77 Y N 1.403 121.530 120.300 -0.290 0.000 2.497 77 Y HA -0.007 4.545 4.550 0.004 0.000 0.292 77 Y C 2.446 178.257 175.900 -0.149 0.000 1.137 77 Y CA 0.904 58.735 58.100 -0.448 0.000 1.285 77 Y CB -0.037 38.168 38.460 -0.425 0.000 0.991 77 Y HN 0.379 nan 8.280 nan 0.000 0.556 78 E N -0.969 119.226 120.200 -0.008 0.000 2.228 78 E HA -0.045 4.307 4.350 0.004 0.000 0.197 78 E C 2.026 178.588 176.600 -0.062 0.000 0.909 78 E CA 0.658 57.048 56.400 -0.015 0.000 0.911 78 E CB -0.039 29.640 29.700 -0.036 0.000 0.887 78 E HN 0.151 nan 8.360 nan 0.000 0.481 79 V N 0.871 120.660 119.914 -0.209 0.000 2.343 79 V HA -0.184 3.939 4.120 0.004 0.000 0.247 79 V C 1.180 177.076 176.094 -0.331 0.000 1.051 79 V CA 1.488 63.540 62.300 -0.412 0.000 1.036 79 V CB -0.406 30.920 31.823 -0.829 0.000 0.654 79 V HN 0.254 nan 8.190 nan 0.000 0.451 80 F N -0.272 119.770 119.950 0.154 0.000 2.850 80 F HA 0.583 5.112 4.527 0.004 0.000 0.306 80 F C 1.597 177.562 175.800 0.276 0.000 1.162 80 F CA -0.177 57.937 58.000 0.190 0.000 1.327 80 F CB -0.892 38.239 39.000 0.219 0.000 0.953 80 F HN -0.011 nan 8.300 nan 0.000 0.507 81 A N -0.021 122.989 122.820 0.318 0.000 1.978 81 A HA -0.229 4.093 4.320 0.004 0.000 0.220 81 A C 2.168 179.894 177.584 0.237 0.000 1.170 81 A CA 1.711 53.916 52.037 0.279 0.000 0.636 81 A CB -0.526 18.565 19.000 0.151 0.000 0.810 81 A HN 0.460 nan 8.150 nan 0.000 0.448 82 E N -1.540 118.772 120.200 0.187 0.000 2.401 82 E HA -0.125 4.228 4.350 0.004 0.000 0.199 82 E C 1.358 178.028 176.600 0.116 0.000 1.023 82 E CA 0.977 57.456 56.400 0.131 0.000 0.859 82 E CB -0.033 29.733 29.700 0.109 0.000 0.780 82 E HN 0.663 nan 8.360 nan 0.000 0.523 83 I N -1.706 118.940 120.570 0.127 0.000 4.124 83 I HA 0.060 4.233 4.170 0.004 0.000 0.311 83 I C 0.913 177.044 176.117 0.024 0.000 1.259 83 I CA 0.302 61.618 61.300 0.028 0.000 1.315 83 I CB 0.150 38.102 38.000 -0.080 0.000 1.223 83 I HN -0.051 nan 8.210 nan 0.000 0.441 84 F N 1.465 121.479 119.950 0.107 0.000 2.146 84 F HA -0.133 4.396 4.527 0.004 0.000 0.298 84 F C 2.168 178.056 175.800 0.146 0.000 1.096 84 F CA 1.705 59.784 58.000 0.132 0.000 1.275 84 F CB -0.578 38.522 39.000 0.167 0.000 1.008 84 F HN 0.078 nan 8.300 nan 0.000 0.480 85 D N 0.041 120.631 120.400 0.317 0.000 2.104 85 D HA -0.151 4.491 4.640 0.004 0.000 0.194 85 D C -0.461 175.935 176.300 0.159 0.000 0.994 85 D CA 1.557 55.680 54.000 0.204 0.000 0.830 85 D CB -1.832 39.048 40.800 0.135 0.000 0.959 85 D HN 0.201 nan 8.370 nan 0.000 0.452 86 P HA -0.067 nan 4.420 nan 0.000 0.215 86 P C 1.824 179.190 177.300 0.110 0.000 1.157 86 P CA 0.607 63.767 63.100 0.099 0.000 0.863 86 P CB 0.081 31.823 31.700 0.070 0.000 0.787 87 V N -0.360 119.624 119.914 0.117 0.000 2.392 87 V HA -0.234 3.889 4.120 0.004 0.000 0.249 87 V C 2.369 178.566 176.094 0.172 0.000 1.059 87 V CA 1.596 63.962 62.300 0.109 0.000 1.051 87 V CB -1.064 30.807 31.823 0.079 0.000 0.658 87 V HN 0.062 nan 8.190 nan 0.000 0.455 88 I N -0.269 120.456 120.570 0.258 0.000 2.202 88 I HA -0.240 3.933 4.170 0.004 0.000 0.242 88 I C 2.596 178.913 176.117 0.333 0.000 1.091 88 I CA 1.732 63.244 61.300 0.352 0.000 1.368 88 I CB -0.341 37.868 38.000 0.348 0.000 1.058 88 I HN 0.248 nan 8.210 nan 0.000 0.410 89 K N 1.171 121.710 120.400 0.232 0.000 2.152 89 K HA -0.207 4.116 4.320 0.004 0.000 0.206 89 K C 2.066 178.764 176.600 0.164 0.000 1.048 89 K CA 1.522 57.926 56.287 0.195 0.000 0.933 89 K CB -0.041 32.530 32.500 0.119 0.000 0.721 89 K HN 0.324 nan 8.250 nan 0.000 0.447 90 A N 1.252 124.142 122.820 0.117 0.000 1.872 90 A HA -0.088 4.235 4.320 0.004 0.000 0.214 90 A C 2.134 179.736 177.584 0.031 0.000 1.187 90 A CA 0.828 52.906 52.037 0.068 0.000 0.614 90 A CB -0.484 18.544 19.000 0.046 0.000 0.826 90 A HN 0.154 nan 8.150 nan 0.000 0.442 91 R N 0.430 120.927 120.500 -0.004 0.000 2.080 91 R HA -0.127 4.216 4.340 0.004 0.000 0.236 91 R C 0.186 176.302 176.300 -0.306 0.000 1.137 91 R CA 1.746 57.737 56.100 -0.182 0.000 0.943 91 R CB -1.012 29.124 30.300 -0.273 0.000 0.846 91 R HN 0.707 nan 8.270 nan 0.000 0.431 92 H N 1.111 120.262 119.070 0.135 0.000 2.557 92 H HA 0.169 4.727 4.556 0.004 0.000 0.236 92 H C -0.466 174.988 175.328 0.210 0.000 1.676 92 H CA -0.161 55.985 56.048 0.163 0.000 1.197 92 H CB -1.062 28.810 29.762 0.184 0.000 1.604 92 H HN 0.328 nan 8.280 nan 0.000 0.509 93 N N 1.104 119.892 118.700 0.147 0.000 2.220 93 N HA -0.258 4.484 4.740 0.004 0.000 0.294 93 N C 0.868 176.496 175.510 0.197 0.000 1.243 93 N CA 0.646 53.773 53.050 0.128 0.000 0.936 93 N CB -0.117 38.401 38.487 0.052 0.000 1.228 93 N HN 0.821 nan 8.380 nan 0.000 0.527 94 G N 1.320 110.275 108.800 0.258 0.000 2.799 94 G HA2 -0.302 3.660 3.960 0.004 0.000 0.200 94 G HA3 -0.302 3.660 3.960 0.004 0.000 0.200 94 G C -0.204 174.985 174.900 0.481 0.000 1.206 94 G CA -0.166 45.144 45.100 0.350 0.000 0.827 94 G HN 0.590 nan 8.290 nan 0.000 0.511 95 Y N 3.478 124.061 120.300 0.470 0.000 2.802 95 Y HA 0.416 4.969 4.550 0.004 0.000 0.333 95 Y C -0.178 175.779 175.900 0.095 0.000 1.244 95 Y CA 0.552 58.740 58.100 0.147 0.000 1.558 95 Y CB 0.621 39.125 38.460 0.073 0.000 1.233 95 Y HN 0.228 nan 8.280 nan 0.000 0.547 96 D N 9.394 129.448 120.400 -0.576 0.000 2.461 96 D HA 0.266 4.909 4.640 0.004 0.000 0.240 96 D C -1.970 174.032 176.300 -0.496 0.000 1.094 96 D CA -2.577 51.220 54.000 -0.338 0.000 0.868 96 D CB 1.484 42.187 40.800 -0.162 0.000 1.062 96 D HN 0.306 nan 8.370 nan 0.000 0.530 97 P HA -0.136 nan 4.420 nan 0.000 0.223 97 P C 1.115 178.328 177.300 -0.145 0.000 1.144 97 P CA 0.651 63.634 63.100 -0.194 0.000 0.783 97 P CB 0.493 32.188 31.700 -0.009 0.000 0.771 98 R N -0.923 119.507 120.500 -0.116 0.000 2.092 98 R HA -0.032 4.311 4.340 0.004 0.000 0.231 98 R C 2.370 178.616 176.300 -0.091 0.000 1.119 98 R CA 1.846 57.903 56.100 -0.071 0.000 0.970 98 R CB -0.716 29.561 30.300 -0.037 0.000 0.864 98 R HN 0.186 nan 8.270 nan 0.000 0.440 99 T N -1.023 113.449 114.554 -0.138 0.000 2.969 99 T HA 0.285 4.638 4.350 0.004 0.000 0.250 99 T C 0.427 175.038 174.700 -0.147 0.000 1.021 99 T CA -0.055 61.976 62.100 -0.115 0.000 1.003 99 T CB 0.392 69.205 68.868 -0.091 0.000 1.040 99 T HN -0.076 nan 8.240 nan 0.000 0.492 100 M N 1.411 120.854 119.600 -0.261 0.000 2.654 100 M HA 0.571 5.053 4.480 0.004 0.000 0.310 100 M C -0.719 175.493 176.300 -0.146 0.000 1.211 100 M CA -0.812 54.332 55.300 -0.260 0.000 0.947 100 M CB 2.058 34.340 32.600 -0.530 0.000 1.647 100 M HN -0.192 nan 8.290 nan 0.000 0.481 101 K N -0.135 120.235 120.400 -0.050 0.000 2.306 101 K HA 0.474 4.796 4.320 0.004 0.000 0.236 101 K C -1.151 175.426 176.600 -0.037 0.000 1.013 101 K CA -0.676 55.578 56.287 -0.055 0.000 0.857 101 K CB 1.352 33.781 32.500 -0.118 0.000 1.214 101 K HN 0.511 nan 8.250 nan 0.000 0.449 102 H N 1.111 120.013 119.070 -0.280 0.000 2.667 102 H HA 0.345 4.904 4.556 0.004 0.000 0.353 102 H C -1.207 173.930 175.328 -0.319 0.000 1.072 102 H CA -0.618 55.259 56.048 -0.286 0.000 1.214 102 H CB 0.929 30.535 29.762 -0.261 0.000 1.600 102 H HN 0.650 nan 8.280 nan 0.000 0.527 103 H N 2.581 121.451 119.070 -0.333 0.000 2.476 103 H HA 0.296 4.854 4.556 0.004 0.000 0.328 103 H C -0.110 175.134 175.328 -0.141 0.000 1.073 103 H CA -0.344 55.644 56.048 -0.100 0.000 1.229 103 H CB 1.531 31.245 29.762 -0.080 0.000 1.432 103 H HN 0.428 nan 8.280 nan 0.000 0.477 104 T N 2.122 116.808 114.554 0.219 0.000 2.902 104 T HA 0.286 4.638 4.350 0.004 0.000 0.283 104 T C -0.537 174.266 174.700 0.171 0.000 1.009 104 T CA -0.547 61.709 62.100 0.260 0.000 1.051 104 T CB 0.796 69.862 68.868 0.330 0.000 0.999 104 T HN 0.612 nan 8.240 nan 0.000 0.474 105 D N 2.288 122.803 120.400 0.192 0.000 2.351 105 D HA 0.154 4.796 4.640 0.004 0.000 0.235 105 D C -0.529 175.887 176.300 0.194 0.000 1.331 105 D CA -0.346 53.744 54.000 0.150 0.000 0.959 105 D CB 0.252 41.128 40.800 0.127 0.000 1.432 105 D HN 0.336 nan 8.370 nan 0.000 0.544 106 L N 2.232 123.539 121.223 0.140 0.000 3.034 106 L HA 0.261 4.604 4.340 0.004 0.000 0.245 106 L C 0.189 177.045 176.870 -0.023 0.000 1.295 106 L CA -0.189 54.717 54.840 0.109 0.000 1.068 106 L CB 0.344 42.453 42.059 0.083 0.000 1.426 106 L HN 0.247 nan 8.230 nan 0.000 0.531 107 D N 0.763 121.174 120.400 0.019 0.000 2.483 107 D HA 0.161 4.803 4.640 0.004 0.000 0.220 107 D C 1.107 177.388 176.300 -0.032 0.000 1.173 107 D CA -0.065 53.923 54.000 -0.020 0.000 0.964 107 D CB 1.401 42.212 40.800 0.018 0.000 1.046 107 D HN 0.249 nan 8.370 nan 0.000 0.517 108 A N 2.663 125.360 122.820 -0.206 0.000 2.209 108 A HA -0.078 4.244 4.320 0.004 0.000 0.212 108 A C 2.189 179.759 177.584 -0.024 0.000 1.158 108 A CA 1.077 52.961 52.037 -0.255 0.000 0.742 108 A CB -0.414 18.199 19.000 -0.645 0.000 0.790 108 A HN 0.554 nan 8.150 nan 0.000 0.472 109 S N 0.712 116.398 115.700 -0.023 0.000 2.353 109 S HA -0.255 4.217 4.470 0.004 0.000 0.222 109 S C 1.808 176.434 174.600 0.044 0.000 1.035 109 S CA 1.665 59.869 58.200 0.006 0.000 1.025 109 S CB -0.497 62.700 63.200 -0.004 0.000 0.902 109 S HN 0.572 nan 8.310 nan 0.000 0.440 110 K N 1.118 121.556 120.400 0.062 0.000 2.366 110 K HA -0.065 4.257 4.320 0.004 0.000 0.202 110 K C 0.560 177.217 176.600 0.096 0.000 1.045 110 K CA 1.145 57.478 56.287 0.077 0.000 0.934 110 K CB -0.821 31.732 32.500 0.089 0.000 0.746 110 K HN 0.682 nan 8.250 nan 0.000 0.470 111 I N -1.225 119.425 120.570 0.133 0.000 2.662 111 I HA 0.032 4.204 4.170 0.004 0.000 0.291 111 I C 1.350 177.510 176.117 0.071 0.000 1.046 111 I CA -0.401 60.971 61.300 0.119 0.000 1.361 111 I CB 1.281 39.388 38.000 0.177 0.000 1.429 111 I HN -0.072 nan 8.210 nan 0.000 0.558 112 T N -0.840 113.749 114.554 0.059 0.000 3.478 112 T HA 0.115 4.467 4.350 0.004 0.000 0.223 112 T C 1.024 175.725 174.700 0.002 0.000 0.958 112 T CA 0.119 62.246 62.100 0.046 0.000 1.324 112 T CB -0.578 68.355 68.868 0.108 0.000 1.262 112 T HN 0.613 nan 8.240 nan 0.000 0.379 113 H N 1.847 120.881 119.070 -0.061 0.000 2.930 113 H HA 0.508 5.067 4.556 0.004 0.000 0.307 113 H C 1.308 176.494 175.328 -0.238 0.000 1.247 113 H CA -0.128 55.860 56.048 -0.100 0.000 1.181 113 H CB -0.615 29.113 29.762 -0.058 0.000 1.390 113 H HN 0.597 nan 8.280 nan 0.000 0.549 114 G N 0.080 108.768 108.800 -0.187 0.000 3.414 114 G HA2 -0.037 3.925 3.960 0.004 0.000 0.258 114 G HA3 -0.037 3.925 3.960 0.004 0.000 0.258 114 G C 0.449 175.157 174.900 -0.320 0.000 1.348 114 G CA -0.146 44.761 45.100 -0.320 0.000 1.319 114 G HN 0.316 nan 8.290 nan 0.000 0.555 115 Q N 0.595 120.212 119.800 -0.305 0.000 2.719 115 Q HA 0.197 4.539 4.340 0.004 0.000 0.376 115 Q C -0.471 175.510 176.000 -0.032 0.000 0.856 115 Q CA -0.745 54.974 55.803 -0.140 0.000 1.038 115 Q CB 0.334 29.019 28.738 -0.088 0.000 1.418 115 Q HN 0.310 nan 8.270 nan 0.000 0.395 116 F N 1.010 121.011 119.950 0.084 0.000 2.647 116 F HA -0.161 4.368 4.527 0.004 0.000 0.363 116 F C 1.422 177.287 175.800 0.109 0.000 1.130 116 F CA 0.530 58.592 58.000 0.105 0.000 1.351 116 F CB 0.256 39.317 39.000 0.103 0.000 1.026 116 F HN 0.143 nan 8.300 nan 0.000 0.607 117 D N 3.033 123.654 120.400 0.368 0.000 2.356 117 D HA -0.059 4.583 4.640 0.004 0.000 0.272 117 D C 0.545 176.993 176.300 0.246 0.000 1.337 117 D CA 0.259 54.427 54.000 0.281 0.000 0.970 117 D CB 0.106 41.116 40.800 0.351 0.000 1.092 117 D HN 0.577 nan 8.370 nan 0.000 0.516 118 E N 2.392 122.683 120.200 0.151 0.000 2.405 118 E HA -0.107 4.246 4.350 0.004 0.000 0.194 118 E C 1.204 177.809 176.600 0.008 0.000 1.149 118 E CA 0.054 56.515 56.400 0.102 0.000 0.933 118 E CB 0.143 29.893 29.700 0.083 0.000 1.028 118 E HN 0.478 nan 8.360 nan 0.000 0.487 119 R N -1.506 118.940 120.500 -0.091 0.000 2.472 119 R HA 0.107 4.449 4.340 0.004 0.000 0.279 119 R C 0.412 176.378 176.300 -0.557 0.000 0.953 119 R CA 0.149 56.053 56.100 -0.326 0.000 1.088 119 R CB 0.173 30.209 30.300 -0.440 0.000 1.197 119 R HN 0.094 nan 8.270 nan 0.000 0.536 120 Y N -1.115 119.196 120.300 0.019 0.000 2.640 120 Y HA 0.333 4.885 4.550 0.004 0.000 0.274 120 Y C 0.508 176.408 175.900 -0.000 0.000 1.164 120 Y CA -0.702 57.397 58.100 -0.002 0.000 1.189 120 Y CB 0.971 39.422 38.460 -0.016 0.000 1.333 120 Y HN -0.209 nan 8.280 nan 0.000 0.494 121 V N 4.089 124.113 119.914 0.182 0.000 2.326 121 V HA 0.019 4.141 4.120 0.004 0.000 0.249 121 V C 0.936 177.095 176.094 0.107 0.000 1.114 121 V CA 0.212 62.564 62.300 0.087 0.000 1.028 121 V CB -0.196 31.653 31.823 0.044 0.000 1.170 121 V HN 0.377 nan 8.190 nan 0.000 0.494 122 L N 3.047 124.337 121.223 0.112 0.000 2.027 122 L HA 0.056 4.398 4.340 0.004 0.000 0.206 122 L C 1.258 178.199 176.870 0.118 0.000 1.074 122 L CA 1.264 56.175 54.840 0.117 0.000 0.745 122 L CB -0.249 41.897 42.059 0.144 0.000 0.898 122 L HN 0.642 nan 8.230 nan 0.000 0.433 123 S N -1.177 114.588 115.700 0.109 0.000 2.548 123 S HA 0.643 5.115 4.470 0.004 0.000 0.286 123 S C -0.765 173.841 174.600 0.011 0.000 1.098 123 S CA -0.629 57.597 58.200 0.043 0.000 0.930 123 S CB 1.916 65.091 63.200 -0.042 0.000 1.070 123 S HN 0.082 nan 8.310 nan 0.000 0.480 124 S N 2.951 118.673 115.700 0.036 0.000 2.538 124 S HA 0.822 5.294 4.470 0.004 0.000 0.288 124 S C -0.782 173.829 174.600 0.017 0.000 1.108 124 S CA -1.037 57.194 58.200 0.051 0.000 0.971 124 S CB 1.546 64.833 63.200 0.144 0.000 1.041 124 S HN 0.953 nan 8.310 nan 0.000 0.483 125 R N -0.358 120.131 120.500 -0.017 0.000 2.734 125 R HA 0.836 5.178 4.340 0.004 0.000 0.271 125 R C -2.315 173.939 176.300 -0.076 0.000 1.021 125 R CA -0.933 55.150 56.100 -0.029 0.000 0.893 125 R CB 1.143 31.411 30.300 -0.052 0.000 1.244 125 R HN 0.379 nan 8.270 nan 0.000 0.464 126 V N 1.948 121.801 119.914 -0.101 0.000 2.624 126 V HA 0.410 4.533 4.120 0.004 0.000 0.294 126 V C -1.319 174.679 176.094 -0.159 0.000 1.077 126 V CA -0.733 61.413 62.300 -0.256 0.000 0.905 126 V CB 1.565 33.073 31.823 -0.526 0.000 1.025 126 V HN 0.904 nan 8.190 nan 0.000 0.440 127 R N 2.192 122.646 120.500 -0.077 0.000 2.599 127 R HA 0.907 5.250 4.340 0.004 0.000 0.295 127 R C -0.486 175.887 176.300 0.121 0.000 0.963 127 R CA -0.323 55.812 56.100 0.059 0.000 0.883 127 R CB 1.992 32.265 30.300 -0.044 0.000 1.171 127 R HN 0.532 nan 8.270 nan 0.000 0.450 128 T N 0.203 114.896 114.554 0.232 0.000 2.773 128 T HA 0.847 5.199 4.350 0.004 0.000 0.278 128 T C -0.745 173.941 174.700 -0.023 0.000 1.011 128 T CA -0.541 61.632 62.100 0.122 0.000 1.014 128 T CB 1.335 70.322 68.868 0.198 0.000 1.293 128 T HN 0.839 nan 8.240 nan 0.000 0.554 129 G N 0.934 109.677 108.800 -0.095 0.000 2.574 129 G HA2 0.706 4.668 3.960 0.004 0.000 0.299 129 G HA3 0.706 4.668 3.960 0.004 0.000 0.299 129 G C -1.618 173.118 174.900 -0.274 0.000 1.298 129 G CA -0.652 44.360 45.100 -0.146 0.000 0.952 129 G HN 0.583 nan 8.290 nan 0.000 0.477 130 R N 0.075 120.381 120.500 -0.324 0.000 2.686 130 R HA 0.677 5.020 4.340 0.004 0.000 0.283 130 R C -1.044 175.124 176.300 -0.221 0.000 0.978 130 R CA -0.782 55.012 56.100 -0.510 0.000 0.897 130 R CB 2.006 31.639 30.300 -1.112 0.000 1.192 130 R HN 0.465 nan 8.270 nan 0.000 0.457 131 S N 2.562 118.208 115.700 -0.091 0.000 2.473 131 S HA 0.477 4.950 4.470 0.004 0.000 0.307 131 S C 0.166 174.979 174.600 0.355 0.000 1.094 131 S CA -0.752 57.543 58.200 0.159 0.000 1.070 131 S CB 1.155 64.368 63.200 0.022 0.000 1.019 131 S HN 0.296 nan 8.310 nan 0.000 0.480 132 I N 3.237 124.109 120.570 0.503 0.000 2.452 132 I HA 0.200 4.372 4.170 0.004 0.000 0.287 132 I C 1.055 177.368 176.117 0.328 0.000 1.079 132 I CA 0.023 61.496 61.300 0.287 0.000 1.387 132 I CB -0.114 37.804 38.000 -0.137 0.000 1.404 132 I HN 0.565 nan 8.210 nan 0.000 0.522 133 R N 3.998 124.708 120.500 0.349 0.000 2.537 133 R HA 0.338 4.680 4.340 0.004 0.000 0.280 133 R C 1.019 177.532 176.300 0.354 0.000 1.058 133 R CA 1.017 57.299 56.100 0.304 0.000 1.057 133 R CB 0.478 30.931 30.300 0.254 0.000 0.973 133 R HN 0.953 nan 8.270 nan 0.000 0.438 134 G N 3.025 111.987 108.800 0.270 0.000 2.213 134 G HA2 -0.216 3.746 3.960 0.004 0.000 0.226 134 G HA3 -0.216 3.746 3.960 0.004 0.000 0.226 134 G C -0.233 174.828 174.900 0.268 0.000 0.992 134 G CA -0.174 45.088 45.100 0.270 0.000 0.632 134 G HN 0.471 nan 8.290 nan 0.000 0.511 135 L N 1.577 122.956 121.223 0.260 0.000 2.362 135 L HA 0.659 5.002 4.340 0.004 0.000 0.271 135 L C 0.503 177.525 176.870 0.252 0.000 1.002 135 L CA -1.002 53.960 54.840 0.203 0.000 0.818 135 L CB 2.096 44.190 42.059 0.058 0.000 1.298 135 L HN 0.090 nan 8.230 nan 0.000 0.420 136 S N 2.095 117.893 115.700 0.163 0.000 2.579 136 S HA 0.373 4.845 4.470 0.004 0.000 0.275 136 S C 0.207 174.849 174.600 0.070 0.000 1.345 136 S CA -0.591 57.658 58.200 0.081 0.000 1.031 136 S CB 0.526 63.744 63.200 0.030 0.000 0.892 136 S HN 0.291 nan 8.310 nan 0.000 0.529 137 L N 2.661 123.820 121.223 -0.107 0.000 2.475 137 L HA 0.168 4.511 4.340 0.004 0.000 0.250 137 L C -1.420 175.381 176.870 -0.116 0.000 1.224 137 L CA -1.674 53.021 54.840 -0.243 0.000 0.821 137 L CB -0.271 41.651 42.059 -0.228 0.000 1.141 137 L HN 0.410 nan 8.230 nan 0.000 0.494 138 P HA -0.062 nan 4.420 nan 0.000 0.218 138 P C -1.565 175.745 177.300 0.016 0.000 1.148 138 P CA 1.113 64.216 63.100 0.005 0.000 0.822 138 P CB -0.641 31.076 31.700 0.028 0.000 0.784 139 P HA -0.062 nan 4.420 nan 0.000 0.225 139 P C 0.890 178.218 177.300 0.048 0.000 1.148 139 P CA 1.610 64.727 63.100 0.028 0.000 0.779 139 P CB -0.297 31.414 31.700 0.019 0.000 0.780 140 A N -1.524 121.270 122.820 -0.044 0.000 2.141 140 A HA 0.119 4.441 4.320 0.004 0.000 0.201 140 A C 0.875 178.486 177.584 0.044 0.000 1.344 140 A CA 0.072 52.108 52.037 -0.002 0.000 0.971 140 A CB -0.757 18.097 19.000 -0.244 0.000 1.035 140 A HN 0.337 nan 8.150 nan 0.000 0.480 141 C N 2.549 121.869 119.300 0.034 0.000 2.634 141 C HA 0.547 5.009 4.460 0.004 0.000 0.418 141 C C 1.189 176.218 174.990 0.066 0.000 1.373 141 C CA -0.671 58.384 59.018 0.062 0.000 1.756 141 C CB -1.133 26.663 27.740 0.093 0.000 2.589 141 C HN 0.700 nan 8.230 nan 0.000 0.602 142 S N 3.457 119.196 115.700 0.064 0.000 2.600 142 S HA 0.245 4.717 4.470 0.004 0.000 0.265 142 S C 1.146 175.774 174.600 0.046 0.000 1.325 142 S CA -0.258 57.977 58.200 0.057 0.000 1.002 142 S CB 0.475 63.708 63.200 0.056 0.000 0.921 142 S HN 0.875 nan 8.310 nan 0.000 0.554 143 R N 0.730 121.253 120.500 0.039 0.000 2.117 143 R HA -0.134 4.208 4.340 0.004 0.000 0.243 143 R C 2.564 178.875 176.300 0.017 0.000 1.143 143 R CA 1.628 57.744 56.100 0.026 0.000 0.968 143 R CB -0.995 29.320 30.300 0.024 0.000 0.863 143 R HN 0.846 nan 8.270 nan 0.000 0.444 144 A N 0.848 123.683 122.820 0.024 0.000 1.898 144 A HA -0.171 4.151 4.320 0.004 0.000 0.216 144 A C 1.847 179.440 177.584 0.015 0.000 1.181 144 A CA 1.291 53.340 52.037 0.020 0.000 0.620 144 A CB -0.280 18.738 19.000 0.030 0.000 0.819 144 A HN 0.328 nan 8.150 nan 0.000 0.442 145 E N -0.769 119.447 120.200 0.026 0.000 2.072 145 E HA -0.194 4.159 4.350 0.004 0.000 0.191 145 E C 2.307 178.895 176.600 -0.021 0.000 0.985 145 E CA 1.052 57.464 56.400 0.020 0.000 0.801 145 E CB -0.182 29.550 29.700 0.054 0.000 0.750 145 E HN 0.583 nan 8.360 nan 0.000 0.452 146 R N 1.022 121.521 120.500 -0.001 0.000 2.092 146 R HA -0.118 4.224 4.340 0.004 0.000 0.231 146 R C 2.223 178.490 176.300 -0.056 0.000 1.119 146 R CA 1.159 57.250 56.100 -0.014 0.000 0.970 146 R CB 0.062 30.368 30.300 0.009 0.000 0.864 146 R HN -0.061 nan 8.270 nan 0.000 0.440 147 R N 0.302 120.777 120.500 -0.042 0.000 2.081 147 R HA -0.150 4.193 4.340 0.004 0.000 0.235 147 R C 2.125 178.371 176.300 -0.090 0.000 1.131 147 R CA 1.820 57.891 56.100 -0.049 0.000 0.960 147 R CB -0.207 30.079 30.300 -0.024 0.000 0.856 147 R HN 0.225 nan 8.270 nan 0.000 0.436 148 E N -0.255 119.882 120.200 -0.105 0.000 2.106 148 E HA -0.110 4.243 4.350 0.004 0.000 0.192 148 E C 1.669 178.073 176.600 -0.327 0.000 0.984 148 E CA 1.066 57.365 56.400 -0.168 0.000 0.806 148 E CB 0.001 29.635 29.700 -0.110 0.000 0.750 148 E HN 0.074 nan 8.360 nan 0.000 0.458 149 V N 1.100 120.809 119.914 -0.342 0.000 2.287 149 V HA -0.263 3.860 4.120 0.004 0.000 0.248 149 V C 2.450 178.346 176.094 -0.331 0.000 1.053 149 V CA 2.288 64.315 62.300 -0.455 0.000 1.027 149 V CB -0.607 30.918 31.823 -0.497 0.000 0.646 149 V HN 0.428 nan 8.190 nan 0.000 0.447 150 E N 0.354 120.425 120.200 -0.214 0.000 2.077 150 E HA -0.297 4.055 4.350 0.004 0.000 0.193 150 E C 2.050 178.512 176.600 -0.229 0.000 0.989 150 E CA 1.828 58.126 56.400 -0.170 0.000 0.800 150 E CB -0.155 29.505 29.700 -0.067 0.000 0.746 150 E HN 0.690 nan 8.360 nan 0.000 0.452 151 N N -0.493 118.082 118.700 -0.209 0.000 2.142 151 N HA -0.136 4.606 4.740 0.004 0.000 0.186 151 N C 1.790 177.151 175.510 -0.247 0.000 1.023 151 N CA 1.384 54.319 53.050 -0.192 0.000 0.852 151 N CB 0.112 38.521 38.487 -0.130 0.000 0.998 151 N HN -0.008 nan 8.380 nan 0.000 0.424 152 V N -0.322 119.374 119.914 -0.362 0.000 2.295 152 V HA -0.169 3.954 4.120 0.004 0.000 0.246 152 V C 2.177 178.065 176.094 -0.343 0.000 1.049 152 V CA 1.321 63.350 62.300 -0.452 0.000 1.024 152 V CB -0.423 30.863 31.823 -0.896 0.000 0.648 152 V HN 0.197 nan 8.190 nan 0.000 0.447 153 V N -0.575 119.138 119.914 -0.336 0.000 2.358 153 V HA -0.178 3.945 4.120 0.004 0.000 0.246 153 V C 2.398 178.290 176.094 -0.337 0.000 1.047 153 V CA 1.663 63.792 62.300 -0.286 0.000 1.035 153 V CB -0.169 31.510 31.823 -0.240 0.000 0.658 153 V HN 0.385 nan 8.190 nan 0.000 0.452 154 V N -0.077 119.603 119.914 -0.389 0.000 2.343 154 V HA -0.268 3.855 4.120 0.004 0.000 0.247 154 V C 2.593 178.501 176.094 -0.310 0.000 1.051 154 V CA 2.627 64.643 62.300 -0.473 0.000 1.036 154 V CB -0.921 30.527 31.823 -0.625 0.000 0.654 154 V HN 0.615 nan 8.190 nan 0.000 0.451 155 T N 0.387 114.804 114.554 -0.229 0.000 2.720 155 T HA -0.200 4.153 4.350 0.004 0.000 0.268 155 T C 2.057 176.666 174.700 -0.151 0.000 1.037 155 T CA 1.660 63.670 62.100 -0.150 0.000 1.144 155 T CB -0.445 68.358 68.868 -0.109 0.000 0.864 155 T HN 0.583 nan 8.240 nan 0.000 0.444 156 A N 1.275 123.982 122.820 -0.187 0.000 1.883 156 A HA -0.015 4.307 4.320 0.004 0.000 0.217 156 A C 2.310 179.767 177.584 -0.211 0.000 1.186 156 A CA 1.320 53.251 52.037 -0.176 0.000 0.624 156 A CB -0.902 17.986 19.000 -0.187 0.000 0.822 156 A HN 0.481 nan 8.150 nan 0.000 0.444 157 L N -0.840 120.182 121.223 -0.334 0.000 2.141 157 L HA -0.151 4.192 4.340 0.004 0.000 0.209 157 L C 2.934 179.661 176.870 -0.239 0.000 1.094 157 L CA 0.850 55.384 54.840 -0.510 0.000 0.763 157 L CB -0.434 40.991 42.059 -1.057 0.000 0.908 157 L HN 0.440 nan 8.230 nan 0.000 0.437 158 A N -0.054 122.684 122.820 -0.136 0.000 2.121 158 A HA -0.040 4.283 4.320 0.004 0.000 0.218 158 A C 2.146 179.739 177.584 0.016 0.000 1.154 158 A CA 1.398 53.439 52.037 0.007 0.000 0.679 158 A CB -0.705 18.287 19.000 -0.012 0.000 0.795 158 A HN 0.442 nan 8.150 nan 0.000 0.458 159 G N -1.042 107.740 108.800 -0.028 0.000 3.088 159 G HA2 0.370 4.332 3.960 0.004 0.000 0.217 159 G HA3 0.370 4.332 3.960 0.004 0.000 0.217 159 G C 0.461 175.359 174.900 -0.002 0.000 1.159 159 G CA -0.394 44.698 45.100 -0.015 0.000 0.760 159 G HN 0.372 nan 8.290 nan 0.000 0.550 160 L N 1.457 122.685 121.223 0.009 0.000 2.461 160 L HA 0.313 4.655 4.340 0.004 0.000 0.272 160 L C 0.435 177.359 176.870 0.089 0.000 1.197 160 L CA 0.089 54.956 54.840 0.046 0.000 0.836 160 L CB 0.784 42.898 42.059 0.090 0.000 1.105 160 L HN 0.182 nan 8.230 nan 0.000 0.477 161 K N 1.806 122.244 120.400 0.063 0.000 2.522 161 K HA 0.796 5.119 4.320 0.004 0.000 0.275 161 K C -0.066 176.561 176.600 0.044 0.000 1.006 161 K CA 0.025 56.347 56.287 0.058 0.000 0.890 161 K CB 1.704 34.223 32.500 0.033 0.000 1.475 161 K HN 0.691 nan 8.250 nan 0.000 0.441 162 G N 1.644 110.467 108.800 0.040 0.000 2.503 162 G HA2 -0.303 3.659 3.960 0.004 0.000 0.235 162 G HA3 -0.303 3.659 3.960 0.004 0.000 0.235 162 G C 0.195 175.117 174.900 0.038 0.000 1.179 162 G CA 0.536 45.652 45.100 0.027 0.000 0.944 162 G HN 0.857 nan 8.290 nan 0.000 0.580 163 D N 0.842 121.256 120.400 0.025 0.000 2.363 163 D HA 0.065 4.707 4.640 0.004 0.000 0.220 163 D C 2.192 178.525 176.300 0.054 0.000 0.994 163 D CA 0.839 54.859 54.000 0.033 0.000 0.890 163 D CB 0.101 40.910 40.800 0.014 0.000 0.906 163 D HN 0.449 nan 8.370 nan 0.000 0.530 164 L N 0.912 122.172 121.223 0.060 0.000 2.640 164 L HA 0.099 4.441 4.340 0.004 0.000 0.230 164 L C 1.076 178.143 176.870 0.328 0.000 1.123 164 L CA -0.252 54.667 54.840 0.131 0.000 0.900 164 L CB 0.224 42.281 42.059 -0.004 0.000 1.146 164 L HN -0.002 nan 8.230 nan 0.000 0.484 165 S N -0.753 115.082 115.700 0.225 0.000 2.617 165 S HA 0.750 5.223 4.470 0.004 0.000 0.269 165 S C 0.138 174.835 174.600 0.161 0.000 1.292 165 S CA 0.149 58.509 58.200 0.267 0.000 1.010 165 S CB 2.263 65.552 63.200 0.148 0.000 0.944 165 S HN 0.211 nan 8.310 nan 0.000 0.536 166 G N 1.215 110.077 108.800 0.103 0.000 2.510 166 G HA2 0.557 4.519 3.960 0.004 0.000 0.277 166 G HA3 0.557 4.519 3.960 0.004 0.000 0.277 166 G C -1.656 173.063 174.900 -0.301 0.000 1.223 166 G CA -0.493 44.436 45.100 -0.285 0.000 0.887 166 G HN 1.041 nan 8.290 nan 0.000 0.485 167 K N -1.718 118.276 120.400 -0.677 0.000 2.466 167 K HA 0.739 5.061 4.320 0.004 0.000 0.260 167 K C -2.067 174.243 176.600 -0.482 0.000 1.011 167 K CA -1.007 55.009 56.287 -0.451 0.000 0.871 167 K CB 2.539 34.762 32.500 -0.462 0.000 1.404 167 K HN 0.595 nan 8.250 nan 0.000 0.450 168 Y N 0.969 121.073 120.300 -0.327 0.000 2.393 168 Y HA 0.458 5.010 4.550 0.004 0.000 0.341 168 Y C -1.888 173.838 175.900 -0.289 0.000 0.988 168 Y CA -0.946 57.102 58.100 -0.086 0.000 1.078 168 Y CB 1.448 40.013 38.460 0.175 0.000 1.203 168 Y HN 0.558 nan 8.280 nan 0.000 0.453 169 Y N 3.190 123.174 120.300 -0.527 0.000 2.331 169 Y HA 0.426 4.978 4.550 0.004 0.000 0.334 169 Y C 0.139 175.607 175.900 -0.719 0.000 0.960 169 Y CA -0.840 56.986 58.100 -0.457 0.000 1.130 169 Y CB 2.005 40.340 38.460 -0.207 0.000 1.164 169 Y HN 0.559 nan 8.280 nan 0.000 0.458 170 S N 3.776 119.237 115.700 -0.398 0.000 2.475 170 S HA 0.274 4.746 4.470 0.004 0.000 0.281 170 S C 1.211 175.707 174.600 -0.174 0.000 1.198 170 S CA -0.602 57.412 58.200 -0.311 0.000 1.063 170 S CB 0.427 63.543 63.200 -0.140 0.000 0.972 170 S HN 0.850 nan 8.310 nan 0.000 0.486 171 L N 3.872 124.982 121.223 -0.188 0.000 2.129 171 L HA -0.128 4.215 4.340 0.004 0.000 0.212 171 L C 2.730 179.530 176.870 -0.117 0.000 1.087 171 L CA 1.789 56.521 54.840 -0.179 0.000 0.757 171 L CB -0.954 40.957 42.059 -0.247 0.000 0.896 171 L HN 0.758 nan 8.230 nan 0.000 0.434 172 T N -0.500 113.992 114.554 -0.102 0.000 2.737 172 T HA -0.064 4.288 4.350 0.004 0.000 0.265 172 T C 0.953 175.630 174.700 -0.039 0.000 1.038 172 T CA 0.987 63.049 62.100 -0.064 0.000 1.144 172 T CB 0.062 68.900 68.868 -0.051 0.000 0.866 172 T HN 0.219 nan 8.240 nan 0.000 0.434 173 N N 1.911 120.589 118.700 -0.037 0.000 2.790 173 N HA 0.329 5.071 4.740 0.004 0.000 0.256 173 N C -0.961 174.540 175.510 -0.016 0.000 1.409 173 N CA -0.177 52.861 53.050 -0.020 0.000 0.799 173 N CB 1.149 39.631 38.487 -0.009 0.000 1.170 173 N HN 0.633 nan 8.380 nan 0.000 0.507 174 M N -1.100 118.491 119.600 -0.016 0.000 2.530 174 M HA 0.593 5.076 4.480 0.004 0.000 0.307 174 M C 0.223 176.523 176.300 0.000 0.000 1.161 174 M CA -0.781 54.523 55.300 0.007 0.000 0.903 174 M CB 2.036 34.642 32.600 0.010 0.000 1.711 174 M HN 0.077 nan 8.290 nan 0.000 0.451 175 S N 1.137 116.846 115.700 0.016 0.000 2.589 175 S HA 0.088 4.561 4.470 0.004 0.000 0.265 175 S C 1.124 175.717 174.600 -0.011 0.000 1.342 175 S CA 0.319 58.523 58.200 0.006 0.000 1.005 175 S CB 0.671 63.881 63.200 0.016 0.000 0.909 175 S HN 0.939 nan 8.310 nan 0.000 0.555 176 E N 2.492 122.686 120.200 -0.011 0.000 2.130 176 E HA -0.299 4.053 4.350 0.004 0.000 0.196 176 E C 1.708 178.292 176.600 -0.027 0.000 0.998 176 E CA 1.635 58.023 56.400 -0.019 0.000 0.806 176 E CB -0.497 29.195 29.700 -0.013 0.000 0.738 176 E HN 0.844 nan 8.360 nan 0.000 0.459 177 R N 0.867 121.357 120.500 -0.018 0.000 2.062 177 R HA -0.054 4.288 4.340 0.004 0.000 0.229 177 R C 2.184 178.460 176.300 -0.040 0.000 1.128 177 R CA 1.433 57.520 56.100 -0.022 0.000 0.960 177 R CB -0.353 29.945 30.300 -0.003 0.000 0.855 177 R HN 0.136 nan 8.270 nan 0.000 0.432 178 D N 0.768 121.153 120.400 -0.025 0.000 2.203 178 D HA -0.227 4.416 4.640 0.004 0.000 0.199 178 D C 1.845 178.048 176.300 -0.162 0.000 0.997 178 D CA 1.275 55.233 54.000 -0.070 0.000 0.863 178 D CB -0.136 40.678 40.800 0.022 0.000 0.928 178 D HN 0.344 nan 8.370 nan 0.000 0.458 179 Q N -0.236 119.501 119.800 -0.105 0.000 1.969 179 Q HA -0.186 4.157 4.340 0.004 0.000 0.198 179 Q C 2.113 178.048 176.000 -0.109 0.000 0.978 179 Q CA 1.169 56.906 55.803 -0.111 0.000 0.830 179 Q CB -0.005 28.689 28.738 -0.073 0.000 0.896 179 Q HN 0.013 nan 8.270 nan 0.000 0.431 180 Q N 0.236 119.986 119.800 -0.084 0.000 2.096 180 Q HA -0.217 4.126 4.340 0.004 0.000 0.204 180 Q C 2.011 177.943 176.000 -0.112 0.000 0.982 180 Q CA 1.769 57.524 55.803 -0.080 0.000 0.850 180 Q CB -0.250 28.453 28.738 -0.058 0.000 0.901 180 Q HN 0.341 nan 8.270 nan 0.000 0.422 181 Q N -0.190 119.536 119.800 -0.123 0.000 2.096 181 Q HA -0.132 4.210 4.340 0.004 0.000 0.204 181 Q C 2.017 177.885 176.000 -0.220 0.000 0.982 181 Q CA 1.506 57.217 55.803 -0.153 0.000 0.850 181 Q CB -0.224 28.442 28.738 -0.119 0.000 0.901 181 Q HN 0.515 nan 8.270 nan 0.000 0.422 182 L N -0.010 121.082 121.223 -0.219 0.000 2.291 182 L HA -0.105 4.238 4.340 0.004 0.000 0.214 182 L C 2.276 179.060 176.870 -0.143 0.000 1.120 182 L CA 0.331 55.055 54.840 -0.194 0.000 0.799 182 L CB -0.208 41.739 42.059 -0.186 0.000 0.925 182 L HN 0.184 nan 8.230 nan 0.000 0.446 183 I N -0.568 119.924 120.570 -0.131 0.000 2.406 183 I HA -0.213 3.959 4.170 0.004 0.000 0.249 183 I C 1.948 177.954 176.117 -0.186 0.000 1.122 183 I CA 0.938 62.194 61.300 -0.074 0.000 1.431 183 I CB -0.274 37.701 38.000 -0.042 0.000 1.087 183 I HN 0.226 nan 8.210 nan 0.000 0.424 184 D N 0.972 121.203 120.400 -0.281 0.000 2.123 184 D HA -0.153 4.490 4.640 0.004 0.000 0.200 184 D C 1.593 177.425 176.300 -0.779 0.000 0.976 184 D CA 1.194 54.945 54.000 -0.416 0.000 0.831 184 D CB -0.292 40.353 40.800 -0.259 0.000 0.974 184 D HN 0.279 nan 8.370 nan 0.000 0.469 185 D N 0.182 120.171 120.400 -0.686 0.000 2.264 185 D HA -0.114 4.529 4.640 0.004 0.000 0.208 185 D C 0.162 175.960 176.300 -0.837 0.000 0.966 185 D CA 0.724 54.176 54.000 -0.914 0.000 0.864 185 D CB -0.084 39.915 40.800 -1.335 0.000 0.933 185 D HN 0.324 nan 8.370 nan 0.000 0.499 186 H N -1.616 117.331 119.070 -0.205 0.000 2.882 186 H HA -0.170 4.388 4.556 0.004 0.000 0.314 186 H C 0.264 175.846 175.328 0.422 0.000 1.270 186 H CA 0.266 56.364 56.048 0.083 0.000 1.165 186 H CB -2.036 27.791 29.762 0.109 0.000 1.436 186 H HN 0.203 nan 8.280 nan 0.000 0.431 187 F N -0.703 119.396 119.950 0.249 0.000 2.720 187 F HA 0.213 4.742 4.527 0.004 0.000 0.301 187 F C 1.347 177.461 175.800 0.524 0.000 1.103 187 F CA -0.482 57.767 58.000 0.415 0.000 1.291 187 F CB 0.296 39.450 39.000 0.256 0.000 1.086 187 F HN 0.089 nan 8.300 nan 0.000 0.592 188 L N 1.379 122.841 121.223 0.400 0.000 2.397 188 L HA 0.343 4.685 4.340 0.004 0.000 0.271 188 L C -0.325 176.535 176.870 -0.017 0.000 1.148 188 L CA -0.392 54.479 54.840 0.052 0.000 0.825 188 L CB 0.276 42.313 42.059 -0.036 0.000 1.117 188 L HN 0.031 nan 8.230 nan 0.000 0.456 189 F N 1.837 121.595 119.950 -0.320 0.000 2.640 189 F HA 0.855 5.385 4.527 0.004 0.000 0.324 189 F C -0.700 175.030 175.800 -0.116 0.000 1.077 189 F CA -0.960 56.826 58.000 -0.356 0.000 0.965 189 F CB 1.349 39.837 39.000 -0.853 0.000 1.351 189 F HN 0.618 nan 8.300 nan 0.000 0.487 190 D N -0.573 119.894 120.400 0.112 0.000 2.825 190 D HA 0.159 4.801 4.640 0.004 0.000 0.327 190 D C -1.453 174.633 176.300 -0.357 0.000 1.277 190 D CA -0.833 53.229 54.000 0.104 0.000 0.950 190 D CB 1.481 42.276 40.800 -0.009 0.000 1.438 190 D HN 0.746 nan 8.370 nan 0.000 0.526 191 K N 0.828 120.564 120.400 -1.107 0.000 2.476 191 K HA 0.025 4.347 4.320 0.004 0.000 0.273 191 K C -2.088 174.035 176.600 -0.796 0.000 1.056 191 K CA -0.458 54.753 56.287 -1.793 0.000 1.150 191 K CB -0.251 31.456 32.500 -1.322 0.000 0.838 191 K HN 0.169 nan 8.250 nan 0.000 0.486 192 P HA -0.115 nan 4.420 nan 0.000 0.268 192 P C 0.323 177.499 177.300 -0.207 0.000 1.208 192 P CA -0.143 62.793 63.100 -0.273 0.000 0.777 192 P CB 0.620 32.225 31.700 -0.157 0.000 0.875 193 V N -1.577 118.264 119.914 -0.122 0.000 3.473 193 V HA 0.138 4.261 4.120 0.004 0.000 0.253 193 V C 0.876 176.939 176.094 -0.051 0.000 1.340 193 V CA 0.248 62.495 62.300 -0.088 0.000 1.103 193 V CB -0.355 31.423 31.823 -0.076 0.000 0.881 193 V HN 0.516 nan 8.190 nan 0.000 0.451 194 S N 3.907 119.584 115.700 -0.037 0.000 2.546 194 S HA 0.156 4.628 4.470 0.004 0.000 0.290 194 S C -0.478 174.110 174.600 -0.020 0.000 1.262 194 S CA -0.283 57.905 58.200 -0.020 0.000 1.083 194 S CB 0.850 64.045 63.200 -0.008 0.000 0.859 194 S HN 0.469 nan 8.310 nan 0.000 0.495 195 P HA -0.120 nan 4.420 nan 0.000 0.223 195 P C 1.398 178.690 177.300 -0.013 0.000 1.144 195 P CA 0.943 64.032 63.100 -0.018 0.000 0.783 195 P CB 0.005 31.691 31.700 -0.023 0.000 0.771 196 L N -1.797 119.419 121.223 -0.012 0.000 2.083 196 L HA -0.165 4.178 4.340 0.004 0.000 0.209 196 L C 2.443 179.318 176.870 0.008 0.000 1.083 196 L CA 1.112 55.949 54.840 -0.006 0.000 0.752 196 L CB -0.754 41.303 42.059 -0.004 0.000 0.899 196 L HN -0.013 nan 8.230 nan 0.000 0.433 197 L N -1.079 120.149 121.223 0.008 0.000 2.200 197 L HA -0.049 4.293 4.340 0.004 0.000 0.200 197 L C 2.800 179.684 176.870 0.023 0.000 1.072 197 L CA 1.878 56.730 54.840 0.020 0.000 0.787 197 L CB -0.843 41.225 42.059 0.015 0.000 0.957 197 L HN 0.315 nan 8.230 nan 0.000 0.459 198 T N -4.574 109.983 114.554 0.006 0.000 2.867 198 T HA -0.190 4.162 4.350 0.004 0.000 0.268 198 T C 1.902 176.613 174.700 0.019 0.000 1.057 198 T CA 1.201 63.306 62.100 0.008 0.000 1.136 198 T CB -1.131 67.727 68.868 -0.016 0.000 0.874 198 T HN 0.277 nan 8.240 nan 0.000 0.466 199 C N 1.635 120.942 119.300 0.011 0.000 2.522 199 C HA 0.576 5.039 4.460 0.004 0.000 0.271 199 C C 2.759 177.763 174.990 0.025 0.000 1.425 199 C CA 0.017 59.042 59.018 0.012 0.000 1.751 199 C CB -1.651 26.088 27.740 -0.002 0.000 1.775 199 C HN 0.753 nan 8.230 nan 0.000 0.557 200 A N -0.474 122.369 122.820 0.038 0.000 2.379 200 A HA 0.486 4.809 4.320 0.004 0.000 0.236 200 A C 1.500 179.135 177.584 0.085 0.000 1.272 200 A CA 0.830 52.905 52.037 0.063 0.000 0.886 200 A CB -0.575 18.463 19.000 0.063 0.000 0.962 200 A HN 1.034 nan 8.150 nan 0.000 0.504 201 G N -0.433 108.411 108.800 0.074 0.000 2.225 201 G HA2 -0.265 3.697 3.960 0.004 0.000 0.264 201 G HA3 -0.265 3.697 3.960 0.004 0.000 0.264 201 G C 0.469 175.429 174.900 0.100 0.000 1.060 201 G CA 0.582 45.735 45.100 0.089 0.000 0.833 201 G HN 0.425 nan 8.290 nan 0.000 0.498 202 M N -0.540 119.119 119.600 0.097 0.000 2.383 202 M HA 0.378 4.860 4.480 0.004 0.000 0.247 202 M C 1.775 178.188 176.300 0.188 0.000 1.117 202 M CA 0.889 56.263 55.300 0.122 0.000 0.995 202 M CB 0.692 33.349 32.600 0.097 0.000 1.480 202 M HN 0.560 nan 8.290 nan 0.000 0.485 203 A N 0.324 123.247 122.820 0.172 0.000 2.589 203 A HA 0.340 4.662 4.320 0.004 0.000 0.283 203 A C 0.338 178.091 177.584 0.280 0.000 1.187 203 A CA -0.457 51.727 52.037 0.244 0.000 0.957 203 A CB 0.165 19.201 19.000 0.059 0.000 1.175 203 A HN 0.283 nan 8.150 nan 0.000 0.532 204 R N 1.420 122.048 120.500 0.213 0.000 2.643 204 R HA 0.280 4.622 4.340 0.004 0.000 0.270 204 R C -0.302 176.107 176.300 0.181 0.000 1.061 204 R CA 0.284 56.484 56.100 0.166 0.000 1.107 204 R CB 0.135 30.507 30.300 0.120 0.000 0.999 204 R HN 0.350 nan 8.270 nan 0.000 0.460 205 D N -0.202 120.285 120.400 0.145 0.000 2.837 205 D HA -0.250 4.392 4.640 0.004 0.000 0.230 205 D C -0.727 175.642 176.300 0.115 0.000 1.152 205 D CA 0.818 54.882 54.000 0.106 0.000 0.736 205 D CB -0.709 40.126 40.800 0.058 0.000 1.084 205 D HN 0.523 nan 8.370 nan 0.000 0.429 206 W N 1.984 123.306 121.300 0.038 0.000 2.210 206 W HA 0.159 4.822 4.660 0.004 0.000 0.330 206 W C -1.519 175.016 176.519 0.027 0.000 1.334 206 W CA -0.777 56.592 57.345 0.040 0.000 1.227 206 W CB 0.557 30.040 29.460 0.039 0.000 1.178 206 W HN -0.001 nan 8.180 nan 0.000 0.560 207 P HA 0.018 nan 4.420 nan 0.000 0.276 207 P C -0.102 176.863 177.300 -0.558 0.000 1.585 207 P CA -0.044 62.465 63.100 -0.985 0.000 1.162 207 P CB -0.002 31.352 31.700 -0.576 0.000 1.556 208 D N 1.735 121.963 120.400 -0.287 0.000 2.586 208 D HA -0.014 4.628 4.640 0.004 0.000 0.234 208 D C 0.819 177.017 176.300 -0.170 0.000 1.132 208 D CA 1.287 55.190 54.000 -0.161 0.000 0.860 208 D CB 0.532 41.285 40.800 -0.078 0.000 1.159 208 D HN 0.227 nan 8.370 nan 0.000 0.490 209 A N 3.292 126.050 122.820 -0.104 0.000 2.861 209 A HA -0.245 4.077 4.320 0.004 0.000 0.261 209 A C 0.407 177.962 177.584 -0.048 0.000 1.351 209 A CA 1.199 53.205 52.037 -0.051 0.000 0.904 209 A CB -1.093 17.881 19.000 -0.043 0.000 1.076 209 A HN 0.681 nan 8.150 nan 0.000 0.729 210 R N -0.354 120.062 120.500 -0.140 0.000 2.596 210 R HA 0.761 5.103 4.340 0.004 0.000 0.267 210 R C 0.474 176.811 176.300 0.060 0.000 1.026 210 R CA 0.136 56.212 56.100 -0.040 0.000 1.087 210 R CB 0.726 30.902 30.300 -0.206 0.000 1.132 210 R HN 1.393 nan 8.270 nan 0.000 0.531 211 G N 0.312 109.257 108.800 0.242 0.000 2.489 211 G HA2 0.463 4.425 3.960 0.004 0.000 0.291 211 G HA3 0.463 4.425 3.960 0.004 0.000 0.291 211 G C -1.598 173.519 174.900 0.362 0.000 1.487 211 G CA -0.785 44.376 45.100 0.101 0.000 0.795 211 G HN 0.305 nan 8.290 nan 0.000 0.513 212 I N 0.217 120.921 120.570 0.223 0.000 2.441 212 I HA 0.620 4.792 4.170 0.004 0.000 0.295 212 I C -0.741 175.755 176.117 0.633 0.000 0.994 212 I CA -0.506 61.117 61.300 0.539 0.000 1.144 212 I CB 2.027 40.301 38.000 0.456 0.000 1.314 212 I HN 0.653 nan 8.210 nan 0.000 0.445 213 W N 7.387 128.976 121.300 0.483 0.000 2.785 213 W HA 0.593 5.255 4.660 0.004 0.000 0.333 213 W C -1.160 175.497 176.519 0.230 0.000 1.062 213 W CA -0.285 57.265 57.345 0.342 0.000 1.233 213 W CB 0.948 30.596 29.460 0.313 0.000 1.413 213 W HN 0.616 nan 8.180 nan 0.000 0.489 214 H N 3.471 122.223 119.070 -0.530 0.000 2.961 214 H HA 0.389 4.947 4.556 0.004 0.000 0.371 214 H C -0.547 174.049 175.328 -1.219 0.000 1.190 214 H CA -1.077 54.534 56.048 -0.729 0.000 1.138 214 H CB 1.182 30.755 29.762 -0.315 0.000 1.816 214 H HN 0.580 nan 8.280 nan 0.000 0.551 215 N N 1.467 119.783 118.700 -0.640 0.000 2.326 215 N HA -0.088 4.654 4.740 0.004 0.000 0.239 215 N C 0.281 175.816 175.510 0.042 0.000 1.301 215 N CA -0.272 52.609 53.050 -0.282 0.000 0.909 215 N CB 0.441 38.987 38.487 0.098 0.000 1.156 215 N HN 0.625 nan 8.380 nan 0.000 0.462 216 N N -0.277 118.449 118.700 0.043 0.000 2.244 216 N HA -0.153 4.589 4.740 0.004 0.000 0.183 216 N C -0.298 175.291 175.510 0.132 0.000 1.016 216 N CA 1.373 54.480 53.050 0.095 0.000 0.866 216 N CB -0.283 38.236 38.487 0.054 0.000 0.980 216 N HN 0.760 nan 8.380 nan 0.000 0.430 217 D N -0.242 120.226 120.400 0.113 0.000 2.587 217 D HA 0.157 4.799 4.640 0.004 0.000 0.233 217 D C -0.493 175.882 176.300 0.126 0.000 1.213 217 D CA -0.327 53.735 54.000 0.103 0.000 0.827 217 D CB -0.139 40.707 40.800 0.077 0.000 1.006 217 D HN -0.078 nan 8.370 nan 0.000 0.490 218 K N -0.412 120.087 120.400 0.164 0.000 3.077 218 K HA -0.195 4.128 4.320 0.004 0.000 0.264 218 K C 0.220 176.956 176.600 0.227 0.000 1.008 218 K CA 1.152 57.566 56.287 0.211 0.000 0.740 218 K CB -2.504 30.115 32.500 0.198 0.000 1.273 218 K HN 0.583 nan 8.250 nan 0.000 0.477 219 T N -3.001 111.670 114.554 0.195 0.000 3.091 219 T HA 0.314 4.666 4.350 0.004 0.000 0.277 219 T C -0.294 174.596 174.700 0.316 0.000 0.996 219 T CA -0.409 61.816 62.100 0.209 0.000 0.897 219 T CB 0.135 69.106 68.868 0.172 0.000 1.109 219 T HN 0.201 nan 8.240 nan 0.000 0.534 220 F N 1.564 121.557 119.950 0.072 0.000 2.671 220 F HA 0.619 5.148 4.527 0.004 0.000 0.332 220 F C -1.435 174.433 175.800 0.112 0.000 1.189 220 F CA -1.978 56.105 58.000 0.137 0.000 0.988 220 F CB 1.498 40.657 39.000 0.265 0.000 1.258 220 F HN 0.043 nan 8.300 nan 0.000 0.471 221 L N 6.146 127.229 121.223 -0.235 0.000 2.317 221 L HA 0.761 5.104 4.340 0.004 0.000 0.281 221 L C -1.217 175.481 176.870 -0.287 0.000 1.024 221 L CA -0.946 53.717 54.840 -0.296 0.000 0.810 221 L CB 1.899 43.627 42.059 -0.552 0.000 1.240 221 L HN 0.323 nan 8.230 nan 0.000 0.427 222 V N 2.843 122.792 119.914 0.057 0.000 2.525 222 V HA 0.360 4.482 4.120 0.004 0.000 0.299 222 V C -1.149 175.153 176.094 0.346 0.000 1.034 222 V CA -0.596 61.730 62.300 0.044 0.000 0.863 222 V CB 1.959 33.789 31.823 0.011 0.000 0.999 222 V HN 0.583 nan 8.190 nan 0.000 0.423 223 W N 5.521 126.877 121.300 0.094 0.000 2.349 223 W HA 0.621 5.283 4.660 0.004 0.000 0.309 223 W C -0.224 176.345 176.519 0.084 0.000 1.083 223 W CA -1.518 55.924 57.345 0.163 0.000 1.224 223 W CB 1.244 30.695 29.460 -0.015 0.000 1.256 223 W HN 0.342 nan 8.180 nan 0.000 0.461 224 I N 5.525 126.342 120.570 0.412 0.000 2.304 224 I HA 0.072 4.244 4.170 0.004 0.000 0.291 224 I C 0.360 176.578 176.117 0.168 0.000 1.018 224 I CA -0.292 61.148 61.300 0.235 0.000 1.260 224 I CB 0.616 38.757 38.000 0.234 0.000 1.390 224 I HN 0.429 nan 8.210 nan 0.000 0.475 225 N N 3.533 122.289 118.700 0.094 0.000 2.869 225 N HA -0.172 4.570 4.740 0.004 0.000 0.249 225 N C 0.737 176.262 175.510 0.025 0.000 1.104 225 N CA 0.876 53.965 53.050 0.066 0.000 0.760 225 N CB -0.612 37.896 38.487 0.036 0.000 1.108 225 N HN 0.735 nan 8.380 nan 0.000 0.555 226 E N 1.139 121.304 120.200 -0.057 0.000 2.179 226 E HA -0.062 4.291 4.350 0.004 0.000 0.236 226 E C 0.902 177.533 176.600 0.051 0.000 0.843 226 E CA 0.969 57.299 56.400 -0.116 0.000 1.245 226 E CB 0.019 29.357 29.700 -0.604 0.000 1.113 226 E HN 0.525 nan 8.360 nan 0.000 0.548 227 E N 0.508 120.719 120.200 0.017 0.000 2.423 227 E HA 0.200 4.552 4.350 0.004 0.000 0.198 227 E C -0.779 175.838 176.600 0.028 0.000 1.038 227 E CA -0.191 56.238 56.400 0.047 0.000 1.011 227 E CB 0.500 30.229 29.700 0.048 0.000 1.118 227 E HN 0.035 nan 8.360 nan 0.000 0.451 228 D N -1.268 119.145 120.400 0.021 0.000 2.884 228 D HA 0.022 4.664 4.640 0.004 0.000 0.255 228 D C 0.058 176.386 176.300 0.047 0.000 1.142 228 D CA -0.558 53.436 54.000 -0.011 0.000 0.726 228 D CB 0.544 41.335 40.800 -0.015 0.000 1.436 228 D HN -0.036 nan 8.370 nan 0.000 0.441 229 H N 0.343 119.400 119.070 -0.021 0.000 2.289 229 H HA -0.073 4.485 4.556 0.004 0.000 0.294 229 H C 0.751 176.056 175.328 -0.039 0.000 1.095 229 H CA 2.192 58.220 56.048 -0.034 0.000 1.256 229 H CB 0.012 29.749 29.762 -0.042 0.000 1.359 229 H HN 0.452 nan 8.280 nan 0.000 0.487 230 T N -1.034 113.566 114.554 0.076 0.000 2.916 230 T HA 0.599 4.951 4.350 0.004 0.000 0.298 230 T C -0.319 174.363 174.700 -0.029 0.000 1.031 230 T CA -1.171 60.933 62.100 0.006 0.000 0.993 230 T CB 2.809 71.636 68.868 -0.067 0.000 1.045 230 T HN -0.035 nan 8.240 nan 0.000 0.454 231 R N 2.167 122.669 120.500 0.002 0.000 2.272 231 R HA 0.521 4.864 4.340 0.004 0.000 0.323 231 R C -0.782 175.429 176.300 -0.148 0.000 1.002 231 R CA -0.620 55.448 56.100 -0.052 0.000 0.900 231 R CB 1.277 31.583 30.300 0.010 0.000 1.151 231 R HN 0.679 nan 8.270 nan 0.000 0.507 232 V N 5.388 125.193 119.914 -0.182 0.000 2.481 232 V HA 0.577 4.699 4.120 0.004 0.000 0.286 232 V C -0.270 175.713 176.094 -0.184 0.000 1.042 232 V CA -0.537 61.598 62.300 -0.276 0.000 0.928 232 V CB 1.174 32.800 31.823 -0.329 0.000 0.986 232 V HN 0.601 nan 8.190 nan 0.000 0.462 233 I N 5.669 126.060 120.570 -0.297 0.000 2.534 233 I HA 0.384 4.557 4.170 0.004 0.000 0.288 233 I C -0.489 175.624 176.117 -0.007 0.000 1.077 233 I CA -0.328 60.895 61.300 -0.128 0.000 1.051 233 I CB 2.194 40.026 38.000 -0.280 0.000 1.234 233 I HN 0.632 nan 8.210 nan 0.000 0.425 234 S N 8.629 124.501 115.700 0.286 0.000 2.474 234 S HA 0.756 5.228 4.470 0.004 0.000 0.321 234 S C -0.570 174.145 174.600 0.193 0.000 1.080 234 S CA -0.660 57.779 58.200 0.398 0.000 1.106 234 S CB 0.676 64.226 63.200 0.583 0.000 0.984 234 S HN 0.613 nan 8.310 nan 0.000 0.464 235 M N 3.751 123.447 119.600 0.159 0.000 2.501 235 M HA 0.669 5.151 4.480 0.004 0.000 0.293 235 M C -1.609 174.769 176.300 0.129 0.000 1.192 235 M CA -0.406 54.959 55.300 0.107 0.000 0.886 235 M CB 1.849 34.490 32.600 0.067 0.000 1.710 235 M HN 0.698 nan 8.290 nan 0.000 0.457 236 E N 1.610 121.875 120.200 0.107 0.000 2.390 236 E HA 0.441 4.794 4.350 0.004 0.000 0.277 236 E C -1.711 174.946 176.600 0.095 0.000 0.939 236 E CA -0.698 55.767 56.400 0.108 0.000 0.769 236 E CB 3.341 33.104 29.700 0.106 0.000 1.251 236 E HN 0.790 nan 8.360 nan 0.000 0.450 237 K N 0.640 121.095 120.400 0.092 0.000 2.168 237 K HA 0.504 4.826 4.320 0.004 0.000 0.258 237 K C 0.369 177.023 176.600 0.089 0.000 1.010 237 K CA 1.069 57.408 56.287 0.087 0.000 0.929 237 K CB 0.880 33.426 32.500 0.077 0.000 0.998 237 K HN 0.723 nan 8.250 nan 0.000 0.479 238 G N 0.648 109.504 108.800 0.093 0.000 2.488 238 G HA2 -0.176 3.786 3.960 0.004 0.000 0.237 238 G HA3 -0.176 3.786 3.960 0.004 0.000 0.237 238 G C 0.277 175.265 174.900 0.148 0.000 1.209 238 G CA -0.230 44.934 45.100 0.105 0.000 0.929 238 G HN 0.926 nan 8.290 nan 0.000 0.578 239 G N -0.670 108.238 108.800 0.180 0.000 4.956 239 G HA2 0.373 4.336 3.960 0.004 0.000 0.263 239 G HA3 0.373 4.336 3.960 0.004 0.000 0.263 239 G C 0.124 175.157 174.900 0.221 0.000 0.958 239 G CA 0.907 46.194 45.100 0.311 0.000 0.749 239 G HN 0.865 nan 8.290 nan 0.000 0.356 240 N N 1.554 120.324 118.700 0.117 0.000 3.178 240 N HA 0.091 4.833 4.740 0.004 0.000 0.300 240 N C 1.660 177.189 175.510 0.031 0.000 1.242 240 N CA -0.419 52.656 53.050 0.041 0.000 1.192 240 N CB 0.447 38.960 38.487 0.043 0.000 1.463 240 N HN 0.215 nan 8.380 nan 0.000 0.539 241 M N 1.902 121.487 119.600 -0.025 0.000 2.149 241 M HA -0.152 4.330 4.480 0.004 0.000 0.261 241 M C 1.861 178.177 176.300 0.026 0.000 1.064 241 M CA 1.723 57.023 55.300 -0.000 0.000 1.102 241 M CB -0.149 32.386 32.600 -0.107 0.000 1.369 241 M HN 0.372 nan 8.290 nan 0.000 0.408 242 K N -0.678 119.714 120.400 -0.014 0.000 2.097 242 K HA -0.226 4.097 4.320 0.004 0.000 0.206 242 K C 2.320 178.980 176.600 0.099 0.000 1.049 242 K CA 1.658 57.982 56.287 0.062 0.000 0.933 242 K CB -0.223 32.282 32.500 0.009 0.000 0.717 242 K HN 0.438 nan 8.250 nan 0.000 0.442 243 R N 0.209 120.747 120.500 0.064 0.000 2.073 243 R HA -0.063 4.280 4.340 0.004 0.000 0.229 243 R C 2.063 178.425 176.300 0.103 0.000 1.120 243 R CA 1.179 57.318 56.100 0.065 0.000 0.967 243 R CB -0.169 30.159 30.300 0.047 0.000 0.862 243 R HN 0.047 nan 8.270 nan 0.000 0.436 244 V N 1.079 121.067 119.914 0.123 0.000 2.282 244 V HA -0.279 3.843 4.120 0.004 0.000 0.249 244 V C 2.131 178.372 176.094 0.245 0.000 1.057 244 V CA 2.015 64.411 62.300 0.160 0.000 1.032 244 V CB -0.701 31.200 31.823 0.131 0.000 0.645 244 V HN 0.336 nan 8.190 nan 0.000 0.447 245 F N 1.009 120.981 119.950 0.036 0.000 2.146 245 F HA -0.095 4.434 4.527 0.004 0.000 0.298 245 F C 2.392 178.271 175.800 0.132 0.000 1.096 245 F CA 1.699 59.730 58.000 0.051 0.000 1.275 245 F CB -0.481 38.520 39.000 0.001 0.000 1.008 245 F HN 0.256 nan 8.300 nan 0.000 0.480 246 E N -0.375 119.859 120.200 0.057 0.000 2.209 246 E HA -0.254 4.098 4.350 0.004 0.000 0.196 246 E C 2.269 178.833 176.600 -0.060 0.000 0.993 246 E CA 1.061 57.417 56.400 -0.073 0.000 0.819 246 E CB -0.125 29.562 29.700 -0.022 0.000 0.745 246 E HN 0.373 nan 8.360 nan 0.000 0.477 247 R N -0.142 120.369 120.500 0.018 0.000 2.112 247 R HA -0.051 4.292 4.340 0.004 0.000 0.216 247 R C 2.111 178.398 176.300 -0.021 0.000 1.080 247 R CA 0.356 56.430 56.100 -0.045 0.000 0.996 247 R CB -0.199 30.084 30.300 -0.028 0.000 0.902 247 R HN 0.107 nan 8.270 nan 0.000 0.449 248 F N 1.037 120.999 119.950 0.021 0.000 2.065 248 F HA -0.310 4.219 4.527 0.004 0.000 0.298 248 F C 1.978 177.799 175.800 0.035 0.000 1.112 248 F CA 1.855 59.960 58.000 0.176 0.000 1.212 248 F CB -0.507 38.664 39.000 0.286 0.000 0.975 248 F HN 0.058 nan 8.300 nan 0.000 0.476 249 C N 0.361 119.696 119.300 0.058 0.000 2.432 249 C HA -0.083 4.379 4.460 0.004 0.000 0.280 249 C C 2.783 177.680 174.990 -0.157 0.000 1.353 249 C CA 1.215 60.143 59.018 -0.150 0.000 1.766 249 C CB -1.488 26.069 27.740 -0.304 0.000 1.924 249 C HN 0.532 nan 8.230 nan 0.000 0.509 250 R N 0.818 121.226 120.500 -0.153 0.000 2.075 250 R HA -0.005 4.338 4.340 0.004 0.000 0.226 250 R C 2.302 178.492 176.300 -0.184 0.000 1.114 250 R CA 1.590 57.596 56.100 -0.157 0.000 0.972 250 R CB -0.551 29.655 30.300 -0.156 0.000 0.869 250 R HN 0.496 nan 8.270 nan 0.000 0.437 251 G N 0.451 109.079 108.800 -0.286 0.000 2.403 251 G HA2 -0.172 3.790 3.960 0.004 0.000 0.216 251 G HA3 -0.172 3.790 3.960 0.004 0.000 0.216 251 G C 1.365 176.253 174.900 -0.021 0.000 1.154 251 G CA 0.284 45.215 45.100 -0.283 0.000 0.784 251 G HN 0.214 nan 8.290 nan 0.000 0.538 252 L N -0.354 120.831 121.223 -0.063 0.000 2.141 252 L HA 0.039 4.382 4.340 0.004 0.000 0.209 252 L C 2.843 179.698 176.870 -0.025 0.000 1.094 252 L CA 0.924 55.717 54.840 -0.079 0.000 0.763 252 L CB -0.102 41.778 42.059 -0.298 0.000 0.908 252 L HN 0.170 nan 8.230 nan 0.000 0.437 253 K N -0.720 119.641 120.400 -0.065 0.000 2.243 253 K HA -0.140 4.183 4.320 0.004 0.000 0.201 253 K C 1.864 178.426 176.600 -0.064 0.000 1.051 253 K CA 0.575 56.829 56.287 -0.055 0.000 0.970 253 K CB 0.231 32.691 32.500 -0.068 0.000 0.755 253 K HN 0.030 nan 8.250 nan 0.000 0.465 254 E N 0.662 120.821 120.200 -0.069 0.000 2.170 254 E HA -0.049 4.303 4.350 0.004 0.000 0.191 254 E C 1.690 178.244 176.600 -0.077 0.000 0.981 254 E CA 0.537 56.894 56.400 -0.072 0.000 0.830 254 E CB 0.146 29.801 29.700 -0.074 0.000 0.775 254 E HN -0.084 nan 8.360 nan 0.000 0.470 255 V N 0.890 120.769 119.914 -0.059 0.000 2.270 255 V HA -0.213 3.910 4.120 0.004 0.000 0.245 255 V C 2.393 178.399 176.094 -0.146 0.000 1.043 255 V CA 2.175 64.433 62.300 -0.070 0.000 1.014 255 V CB -0.496 31.332 31.823 0.009 0.000 0.645 255 V HN 0.387 nan 8.190 nan 0.000 0.447 256 E N 0.198 120.297 120.200 -0.170 0.000 2.118 256 E HA -0.289 4.064 4.350 0.004 0.000 0.195 256 E C 2.411 178.849 176.600 -0.270 0.000 0.992 256 E CA 1.464 57.613 56.400 -0.419 0.000 0.804 256 E CB -0.132 29.392 29.700 -0.293 0.000 0.741 256 E HN 0.458 nan 8.360 nan 0.000 0.458 257 R N 0.139 120.544 120.500 -0.158 0.000 2.073 257 R HA -0.138 4.204 4.340 0.004 0.000 0.234 257 R C 2.337 178.571 176.300 -0.110 0.000 1.134 257 R CA 1.497 57.527 56.100 -0.117 0.000 0.952 257 R CB -0.182 30.066 30.300 -0.086 0.000 0.850 257 R HN 0.253 nan 8.270 nan 0.000 0.433 258 L N 0.930 122.086 121.223 -0.112 0.000 2.313 258 L HA -0.046 4.297 4.340 0.004 0.000 0.214 258 L C 2.320 179.139 176.870 -0.084 0.000 1.119 258 L CA 0.585 55.371 54.840 -0.090 0.000 0.809 258 L CB -0.233 41.773 42.059 -0.089 0.000 0.933 258 L HN 0.353 nan 8.230 nan 0.000 0.449 259 I N -3.138 117.356 120.570 -0.126 0.000 2.406 259 I HA -0.136 4.036 4.170 0.004 0.000 0.249 259 I C 2.325 178.434 176.117 -0.013 0.000 1.122 259 I CA 1.114 62.371 61.300 -0.072 0.000 1.431 259 I CB -0.375 37.528 38.000 -0.162 0.000 1.087 259 I HN 0.039 nan 8.210 nan 0.000 0.424 260 K N 1.061 121.405 120.400 -0.095 0.000 2.209 260 K HA -0.172 4.150 4.320 0.004 0.000 0.204 260 K C 2.084 178.655 176.600 -0.049 0.000 1.048 260 K CA 1.469 57.713 56.287 -0.072 0.000 0.940 260 K CB -0.082 32.355 32.500 -0.105 0.000 0.729 260 K HN 0.462 nan 8.250 nan 0.000 0.451 261 E N 0.327 120.500 120.200 -0.045 0.000 2.150 261 E HA -0.133 4.219 4.350 0.004 0.000 0.193 261 E C 1.460 178.048 176.600 -0.020 0.000 0.985 261 E CA 0.776 57.154 56.400 -0.036 0.000 0.814 261 E CB 0.352 30.030 29.700 -0.037 0.000 0.752 261 E HN 0.116 nan 8.360 nan 0.000 0.466 262 R N -1.361 119.148 120.500 0.015 0.000 2.312 262 R HA 0.150 4.492 4.340 0.004 0.000 0.205 262 R C 1.156 177.453 176.300 -0.005 0.000 0.904 262 R CA 0.814 56.940 56.100 0.043 0.000 1.052 262 R CB 1.269 31.645 30.300 0.127 0.000 1.014 262 R HN 0.291 nan 8.270 nan 0.000 0.503 263 G N 0.029 108.805 108.800 -0.039 0.000 2.205 263 G HA2 -0.176 3.787 3.960 0.004 0.000 0.180 263 G HA3 -0.176 3.787 3.960 0.004 0.000 0.180 263 G C -0.595 174.157 174.900 -0.247 0.000 1.004 263 G CA -0.634 44.354 45.100 -0.187 0.000 0.670 263 G HN 0.181 nan 8.290 nan 0.000 0.496 264 W N 1.323 122.575 121.300 -0.081 0.000 2.512 264 W HA 0.732 5.394 4.660 0.004 0.000 0.335 264 W C 0.544 176.999 176.519 -0.108 0.000 1.088 264 W CA -0.670 56.630 57.345 -0.074 0.000 1.236 264 W CB 0.922 30.336 29.460 -0.076 0.000 1.307 264 W HN 0.100 nan 8.180 nan 0.000 0.567 265 E N 0.938 121.260 120.200 0.204 0.000 2.299 265 E HA 0.459 4.811 4.350 0.004 0.000 0.260 265 E C -1.203 175.526 176.600 0.214 0.000 0.944 265 E CA -1.203 55.251 56.400 0.090 0.000 0.815 265 E CB 1.453 31.214 29.700 0.102 0.000 1.252 265 E HN 0.033 nan 8.360 nan 0.000 0.418 266 F N 1.083 121.137 119.950 0.172 0.000 2.399 266 F HA 0.259 4.789 4.527 0.004 0.000 0.342 266 F C 0.758 176.709 175.800 0.252 0.000 1.106 266 F CA -0.735 57.395 58.000 0.217 0.000 1.196 266 F CB 0.402 39.570 39.000 0.279 0.000 1.163 266 F HN 0.214 nan 8.300 nan 0.000 0.547 267 M N 2.983 122.838 119.600 0.426 0.000 2.246 267 M HA 0.095 4.578 4.480 0.004 0.000 0.350 267 M C -0.999 175.487 176.300 0.311 0.000 1.406 267 M CA 0.722 56.192 55.300 0.282 0.000 1.089 267 M CB 0.352 33.056 32.600 0.172 0.000 1.782 267 M HN 0.715 nan 8.290 nan 0.000 0.457 268 W N 5.090 126.385 121.300 -0.009 0.000 3.571 268 W HA 0.428 5.090 4.660 0.003 0.000 0.294 268 W C -1.786 174.637 176.519 -0.161 0.000 1.257 268 W CA -0.556 56.674 57.345 -0.192 0.000 1.206 268 W CB 1.162 30.414 29.460 -0.347 0.000 1.325 268 W HN 0.749 nan 8.180 nan 0.000 0.546 269 N N 1.286 119.329 118.700 -1.094 0.000 2.525 269 N HA 0.313 5.056 4.740 0.004 0.000 0.270 269 N C 0.101 174.692 175.510 -1.532 0.000 1.321 269 N CA -0.390 52.080 53.050 -0.968 0.000 0.797 269 N CB 1.543 39.755 38.487 -0.458 0.000 1.529 269 N HN 0.555 nan 8.380 nan 0.000 0.491 270 E N -0.218 119.459 120.200 -0.871 0.000 2.285 270 E HA -0.140 4.213 4.350 0.004 0.000 0.194 270 E C 1.158 177.527 176.600 -0.385 0.000 0.997 270 E CA 0.695 56.742 56.400 -0.588 0.000 0.845 270 E CB -0.132 29.492 29.700 -0.127 0.000 0.782 270 E HN 0.733 nan 8.360 nan 0.000 0.491 271 R N 0.490 120.786 120.500 -0.341 0.000 2.265 271 R HA 0.206 4.549 4.340 0.004 0.000 0.194 271 R C 1.663 177.847 176.300 -0.193 0.000 0.931 271 R CA 0.357 56.345 56.100 -0.186 0.000 1.032 271 R CB 0.042 30.259 30.300 -0.138 0.000 0.980 271 R HN 0.181 nan 8.270 nan 0.000 0.497 272 L N -0.022 120.943 121.223 -0.430 0.000 2.781 272 L HA 0.401 4.743 4.340 0.004 0.000 0.245 272 L C 0.942 177.364 176.870 -0.748 0.000 1.118 272 L CA 0.192 54.726 54.840 -0.509 0.000 0.918 272 L CB 0.597 42.326 42.059 -0.550 0.000 1.246 272 L HN 0.522 nan 8.230 nan 0.000 0.526 273 G N 0.330 108.556 108.800 -0.958 0.000 2.527 273 G HA2 -0.356 3.606 3.960 0.004 0.000 0.268 273 G HA3 -0.356 3.606 3.960 0.004 0.000 0.268 273 G C -0.530 173.770 174.900 -1.000 0.000 1.175 273 G CA -0.162 44.297 45.100 -1.068 0.000 0.962 273 G HN 0.063 nan 8.290 nan 0.000 0.560 274 Y N 0.945 121.045 120.300 -0.334 0.000 2.539 274 Y HA 0.440 4.993 4.550 0.004 0.000 0.352 274 Y C 1.175 176.933 175.900 -0.236 0.000 1.004 274 Y CA -0.141 57.896 58.100 -0.105 0.000 1.278 274 Y CB 0.898 39.382 38.460 0.040 0.000 1.136 274 Y HN 0.418 nan 8.280 nan 0.000 0.528 275 V N 6.877 126.711 119.914 -0.133 0.000 2.493 275 V HA 0.025 4.147 4.120 0.004 0.000 0.292 275 V C 0.258 176.292 176.094 -0.100 0.000 1.016 275 V CA 0.260 62.420 62.300 -0.232 0.000 1.097 275 V CB -0.265 31.434 31.823 -0.207 0.000 0.947 275 V HN 0.587 nan 8.190 nan 0.000 0.479 276 L N 3.441 124.598 121.223 -0.110 0.000 2.277 276 L HA 0.442 4.784 4.340 0.004 0.000 0.254 276 L C 1.441 178.348 176.870 0.063 0.000 1.044 276 L CA -0.386 54.435 54.840 -0.032 0.000 0.842 276 L CB 2.025 44.065 42.059 -0.032 0.000 1.422 276 L HN 0.584 nan 8.230 nan 0.000 0.422 277 T N -1.983 112.593 114.554 0.036 0.000 2.951 277 T HA -0.078 4.275 4.350 0.004 0.000 0.268 277 T C 0.486 175.273 174.700 0.146 0.000 1.073 277 T CA 0.494 62.635 62.100 0.068 0.000 1.134 277 T CB -0.056 68.806 68.868 -0.010 0.000 0.884 277 T HN 0.433 nan 8.240 nan 0.000 0.479 278 C N 2.327 121.712 119.300 0.141 0.000 2.295 278 C HA 0.615 5.077 4.460 0.004 0.000 0.331 278 C C -1.288 173.843 174.990 0.235 0.000 1.280 278 C CA -2.048 57.077 59.018 0.178 0.000 1.746 278 C CB 1.252 29.063 27.740 0.118 0.000 2.328 278 C HN 0.327 nan 8.230 nan 0.000 0.521 279 P HA -0.152 nan 4.420 nan 0.000 0.217 279 P C 1.592 179.112 177.300 0.366 0.000 1.148 279 P CA 2.001 65.337 63.100 0.392 0.000 0.828 279 P CB 0.058 32.039 31.700 0.470 0.000 0.783 280 S N -2.126 113.736 115.700 0.270 0.000 2.474 280 S HA -0.077 4.395 4.470 0.004 0.000 0.235 280 S C 1.548 176.340 174.600 0.320 0.000 0.997 280 S CA 0.898 59.252 58.200 0.257 0.000 0.949 280 S CB -0.895 62.360 63.200 0.092 0.000 0.766 280 S HN 0.109 nan 8.310 nan 0.000 0.517 281 N N 0.845 119.648 118.700 0.172 0.000 2.279 281 N HA 0.298 5.041 4.740 0.004 0.000 0.226 281 N C -0.397 175.099 175.510 -0.024 0.000 1.126 281 N CA -0.125 52.973 53.050 0.080 0.000 0.846 281 N CB 0.013 38.532 38.487 0.053 0.000 1.050 281 N HN 0.263 nan 8.380 nan 0.000 0.502 282 L N -0.158 121.000 121.223 -0.107 0.000 2.464 282 L HA 0.252 4.595 4.340 0.004 0.000 0.224 282 L C 2.045 178.689 176.870 -0.375 0.000 1.219 282 L CA 1.073 55.736 54.840 -0.296 0.000 0.831 282 L CB -0.780 41.039 42.059 -0.400 0.000 1.284 282 L HN 0.396 nan 8.230 nan 0.000 0.522 283 G N -0.199 108.263 108.800 -0.563 0.000 4.430 283 G HA2 -0.437 3.525 3.960 0.004 0.000 0.332 283 G HA3 -0.437 3.525 3.960 0.004 0.000 0.332 283 G C 0.916 175.641 174.900 -0.293 0.000 1.338 283 G CA 1.632 46.232 45.100 -0.834 0.000 1.024 283 G HN 0.906 nan 8.290 nan 0.000 0.750 284 T N -1.609 112.939 114.554 -0.009 0.000 2.990 284 T HA 0.451 4.804 4.350 0.004 0.000 0.249 284 T C 2.647 177.423 174.700 0.126 0.000 1.039 284 T CA 1.643 63.861 62.100 0.196 0.000 1.036 284 T CB 0.319 69.310 68.868 0.205 0.000 0.994 284 T HN 2.569 nan 8.240 nan 0.000 0.489 285 G N 1.580 110.406 108.800 0.044 0.000 2.212 285 G HA2 -0.250 3.713 3.960 0.004 0.000 0.267 285 G HA3 -0.250 3.713 3.960 0.004 0.000 0.267 285 G C -0.099 174.833 174.900 0.053 0.000 1.002 285 G CA 0.699 45.819 45.100 0.032 0.000 0.729 285 G HN 0.790 nan 8.290 nan 0.000 0.517 286 L N -0.428 120.834 121.223 0.065 0.000 2.325 286 L HA 0.849 5.192 4.340 0.004 0.000 0.279 286 L C 0.437 177.304 176.870 -0.005 0.000 1.054 286 L CA -0.982 53.886 54.840 0.047 0.000 0.804 286 L CB 1.080 43.172 42.059 0.055 0.000 1.200 286 L HN 0.008 nan 8.230 nan 0.000 0.436 287 R N 4.425 124.896 120.500 -0.048 0.000 2.718 287 R HA 0.421 4.763 4.340 0.004 0.000 0.266 287 R C -1.329 174.912 176.300 -0.099 0.000 1.776 287 R CA -0.386 55.681 56.100 -0.054 0.000 1.567 287 R CB 1.231 31.513 30.300 -0.030 0.000 1.336 287 R HN 0.697 nan 8.270 nan 0.000 0.619 288 A N 0.652 123.396 122.820 -0.127 0.000 2.320 288 A HA 0.758 5.080 4.320 0.004 0.000 0.287 288 A C 0.198 177.738 177.584 -0.074 0.000 1.181 288 A CA 0.020 51.970 52.037 -0.144 0.000 0.831 288 A CB 0.950 19.823 19.000 -0.212 0.000 1.102 288 A HN 0.598 nan 8.150 nan 0.000 0.513 289 G N -0.117 108.649 108.800 -0.056 0.000 2.649 289 G HA2 0.709 4.672 3.960 0.004 0.000 0.290 289 G HA3 0.709 4.672 3.960 0.004 0.000 0.290 289 G C -1.057 173.819 174.900 -0.039 0.000 1.426 289 G CA 0.127 45.206 45.100 -0.036 0.000 0.794 289 G HN 1.848 nan 8.290 nan 0.000 0.483 290 V N -2.681 117.207 119.914 -0.043 0.000 2.971 290 V HA 0.611 4.733 4.120 0.004 0.000 0.309 290 V C -0.849 175.265 176.094 0.033 0.000 1.130 290 V CA -1.177 61.089 62.300 -0.056 0.000 0.964 290 V CB 1.492 33.221 31.823 -0.157 0.000 1.029 290 V HN 0.869 nan 8.190 nan 0.000 0.427 291 H N 2.124 121.208 119.070 0.024 0.000 2.846 291 H HA 0.599 5.157 4.556 0.004 0.000 0.278 291 H C -0.062 175.286 175.328 0.034 0.000 1.117 291 H CA -0.587 55.488 56.048 0.046 0.000 1.406 291 H CB 1.430 31.224 29.762 0.053 0.000 1.445 291 H HN 0.767 nan 8.280 nan 0.000 0.469 292 V N 1.944 121.961 119.914 0.172 0.000 2.612 292 V HA 0.295 4.418 4.120 0.004 0.000 0.301 292 V C 0.179 176.319 176.094 0.076 0.000 1.046 292 V CA -1.178 61.181 62.300 0.098 0.000 0.946 292 V CB 1.870 33.731 31.823 0.062 0.000 1.003 292 V HN 0.608 nan 8.190 nan 0.000 0.459 293 K N 2.960 123.405 120.400 0.075 0.000 2.264 293 K HA 0.633 4.956 4.320 0.004 0.000 0.277 293 K C -0.814 175.778 176.600 -0.012 0.000 1.067 293 K CA -0.349 55.953 56.287 0.025 0.000 0.900 293 K CB 0.612 33.157 32.500 0.075 0.000 1.124 293 K HN 0.757 nan 8.250 nan 0.000 0.469 294 L N 7.164 128.294 121.223 -0.155 0.000 2.725 294 L HA 0.230 4.573 4.340 0.004 0.000 0.270 294 L C -1.750 174.925 176.870 -0.324 0.000 1.422 294 L CA -1.207 53.492 54.840 -0.234 0.000 0.770 294 L CB 1.193 43.100 42.059 -0.254 0.000 1.081 294 L HN 0.523 nan 8.230 nan 0.000 0.527 295 P HA -0.125 nan 4.420 nan 0.000 0.217 295 P C 1.350 178.525 177.300 -0.207 0.000 1.150 295 P CA 1.143 64.115 63.100 -0.213 0.000 0.832 295 P CB 0.484 32.108 31.700 -0.128 0.000 0.787 296 R N -0.384 120.006 120.500 -0.183 0.000 2.055 296 R HA 0.015 4.357 4.340 0.004 0.000 0.228 296 R C 2.422 178.596 176.300 -0.209 0.000 1.143 296 R CA 0.815 56.820 56.100 -0.158 0.000 0.945 296 R CB -1.786 28.441 30.300 -0.122 0.000 0.841 296 R HN 0.085 nan 8.270 nan 0.000 0.429 297 L N 0.505 121.562 121.223 -0.277 0.000 2.191 297 L HA -0.086 4.256 4.340 0.004 0.000 0.212 297 L C 2.067 178.554 176.870 -0.638 0.000 1.103 297 L CA 1.614 56.240 54.840 -0.357 0.000 0.769 297 L CB -0.794 41.056 42.059 -0.349 0.000 0.908 297 L HN 0.186 nan 8.230 nan 0.000 0.438 298 S N -0.981 114.311 115.700 -0.679 0.000 2.368 298 S HA -0.162 4.310 4.470 0.004 0.000 0.225 298 S C 1.964 176.423 174.600 -0.236 0.000 1.030 298 S CA 1.242 59.071 58.200 -0.618 0.000 0.999 298 S CB -0.124 62.778 63.200 -0.497 0.000 0.844 298 S HN 0.395 nan 8.310 nan 0.000 0.459 299 K N 1.575 121.869 120.400 -0.177 0.000 2.243 299 K HA 0.178 4.501 4.320 0.004 0.000 0.201 299 K C 0.547 177.127 176.600 -0.033 0.000 1.051 299 K CA 0.105 56.347 56.287 -0.074 0.000 0.970 299 K CB -0.824 31.632 32.500 -0.072 0.000 0.755 299 K HN 0.421 nan 8.250 nan 0.000 0.465 300 D N 2.461 122.830 120.400 -0.052 0.000 2.425 300 D HA -0.010 4.633 4.640 0.004 0.000 0.247 300 D C -1.694 174.647 176.300 0.070 0.000 1.147 300 D CA -1.316 52.685 54.000 0.003 0.000 0.879 300 D CB 1.371 42.169 40.800 -0.003 0.000 1.179 300 D HN -0.037 nan 8.370 nan 0.000 0.456 301 P HA 0.083 nan 4.420 nan 0.000 0.253 301 P C 0.451 177.809 177.300 0.096 0.000 1.281 301 P CA 0.220 63.370 63.100 0.084 0.000 0.792 301 P CB 0.293 32.023 31.700 0.050 0.000 1.193 302 R N -2.282 118.288 120.500 0.117 0.000 2.362 302 R HA 0.182 4.524 4.340 0.004 0.000 0.227 302 R C 1.630 178.047 176.300 0.196 0.000 0.905 302 R CA -0.227 55.945 56.100 0.121 0.000 1.067 302 R CB -0.611 29.748 30.300 0.098 0.000 1.078 302 R HN -0.006 nan 8.270 nan 0.000 0.516 303 F N 2.840 122.814 119.950 0.041 0.000 2.043 303 F HA -0.114 4.415 4.527 0.004 0.000 0.297 303 F C -0.982 174.841 175.800 0.038 0.000 1.121 303 F CA 1.167 59.199 58.000 0.054 0.000 1.199 303 F CB -1.113 37.932 39.000 0.075 0.000 0.968 303 F HN -0.089 nan 8.300 nan 0.000 0.478 304 P HA -0.194 nan 4.420 nan 0.000 0.216 304 P C 1.733 178.972 177.300 -0.103 0.000 1.153 304 P CA 1.982 65.004 63.100 -0.130 0.000 0.858 304 P CB -0.113 31.564 31.700 -0.038 0.000 0.789 305 K N -0.624 119.758 120.400 -0.029 0.000 2.217 305 K HA 0.021 4.343 4.320 0.004 0.000 0.202 305 K C 2.023 178.598 176.600 -0.042 0.000 1.051 305 K CA 0.806 57.075 56.287 -0.030 0.000 0.952 305 K CB -0.672 31.826 32.500 -0.002 0.000 0.736 305 K HN 0.212 nan 8.250 nan 0.000 0.453 306 I N 0.550 121.111 120.570 -0.014 0.000 2.202 306 I HA -0.286 3.887 4.170 0.004 0.000 0.242 306 I C 2.083 178.139 176.117 -0.101 0.000 1.091 306 I CA 0.515 61.799 61.300 -0.027 0.000 1.368 306 I CB -0.173 37.892 38.000 0.108 0.000 1.058 306 I HN 0.018 nan 8.210 nan 0.000 0.410 307 L N 0.818 121.950 121.223 -0.150 0.000 1.989 307 L HA -0.272 4.071 4.340 0.004 0.000 0.211 307 L C 2.538 179.315 176.870 -0.155 0.000 1.071 307 L CA 1.907 56.619 54.840 -0.213 0.000 0.749 307 L CB -0.951 40.872 42.059 -0.393 0.000 0.890 307 L HN 0.281 nan 8.230 nan 0.000 0.431 308 E N -0.913 119.205 120.200 -0.137 0.000 2.085 308 E HA -0.256 4.096 4.350 0.004 0.000 0.194 308 E C 1.821 178.366 176.600 -0.090 0.000 0.994 308 E CA 1.468 57.807 56.400 -0.102 0.000 0.801 308 E CB 0.055 29.706 29.700 -0.083 0.000 0.743 308 E HN 0.492 nan 8.360 nan 0.000 0.453 309 N N -0.040 118.602 118.700 -0.097 0.000 2.270 309 N HA -0.045 4.697 4.740 0.004 0.000 0.181 309 N C 1.500 176.940 175.510 -0.116 0.000 1.016 309 N CA 0.628 53.619 53.050 -0.099 0.000 0.870 309 N CB 0.068 38.493 38.487 -0.104 0.000 0.979 309 N HN 0.164 nan 8.380 nan 0.000 0.431 310 L N 0.170 121.311 121.223 -0.137 0.000 2.554 310 L HA 0.199 4.541 4.340 0.004 0.000 0.226 310 L C 0.090 176.908 176.870 -0.085 0.000 1.137 310 L CA 0.176 54.934 54.840 -0.135 0.000 0.863 310 L CB -0.026 41.937 42.059 -0.160 0.000 0.985 310 L HN 0.162 nan 8.230 nan 0.000 0.451 311 R N -0.413 120.041 120.500 -0.078 0.000 3.656 311 R HA -0.149 4.193 4.340 0.004 0.000 0.297 311 R C -0.457 175.813 176.300 -0.050 0.000 1.166 311 R CA 0.379 56.447 56.100 -0.054 0.000 0.799 311 R CB -2.517 27.763 30.300 -0.032 0.000 1.285 311 R HN 0.310 nan 8.270 nan 0.000 0.477 312 L N 0.257 121.438 121.223 -0.071 0.000 2.335 312 L HA 0.513 4.855 4.340 0.004 0.000 0.268 312 L C 0.701 177.514 176.870 -0.096 0.000 1.016 312 L CA -1.025 53.773 54.840 -0.069 0.000 0.805 312 L CB 1.229 43.249 42.059 -0.066 0.000 1.311 312 L HN 0.119 nan 8.230 nan 0.000 0.456 313 Q N 0.393 120.136 119.800 -0.094 0.000 2.495 313 Q HA 0.615 4.958 4.340 0.004 0.000 0.287 313 Q C -1.746 174.168 176.000 -0.145 0.000 1.078 313 Q CA -1.164 54.565 55.803 -0.124 0.000 0.793 313 Q CB 2.657 31.344 28.738 -0.086 0.000 1.459 313 Q HN 0.582 nan 8.270 nan 0.000 0.422 314 K N 0.781 121.057 120.400 -0.206 0.000 2.316 314 K HA 0.770 5.092 4.320 0.004 0.000 0.251 314 K C -0.924 175.530 176.600 -0.243 0.000 0.934 314 K CA -0.921 55.207 56.287 -0.266 0.000 0.802 314 K CB 2.456 34.670 32.500 -0.476 0.000 1.171 314 K HN 0.745 nan 8.250 nan 0.000 0.426 315 R N 0.652 121.030 120.500 -0.202 0.000 2.831 315 R HA 0.551 4.894 4.340 0.004 0.000 0.266 315 R C -0.840 175.401 176.300 -0.097 0.000 1.051 315 R CA -1.494 54.527 56.100 -0.132 0.000 0.943 315 R CB 2.117 32.389 30.300 -0.045 0.000 1.228 315 R HN 0.825 nan 8.270 nan 0.000 0.467 316 G N 0.976 109.757 108.800 -0.032 0.000 3.003 316 G HA2 0.365 4.327 3.960 0.004 0.000 0.293 316 G HA3 0.365 4.327 3.960 0.004 0.000 0.293 316 G C -0.637 174.277 174.900 0.023 0.000 1.553 316 G CA -0.391 44.722 45.100 0.022 0.000 1.078 316 G HN 0.494 nan 8.290 nan 0.000 0.550 317 T N -0.371 114.203 114.554 0.035 0.000 2.829 317 T HA 0.828 5.180 4.350 0.004 0.000 0.282 317 T C 0.988 175.708 174.700 0.034 0.000 0.990 317 T CA 0.280 62.412 62.100 0.052 0.000 1.028 317 T CB 2.378 71.308 68.868 0.104 0.000 0.951 317 T HN 1.660 nan 8.240 nan 0.000 0.460 318 G N 1.581 110.401 108.800 0.032 0.000 1.828 318 G HA2 0.411 4.373 3.960 0.004 0.000 0.128 318 G HA3 0.411 4.373 3.960 0.004 0.000 0.128 318 G C 0.048 174.955 174.900 0.011 0.000 2.299 318 G CA 0.070 45.180 45.100 0.017 0.000 1.389 318 G HN 1.710 nan 8.290 nan 0.000 0.437 319 G N -1.261 107.538 108.800 -0.001 0.000 2.632 319 G HA2 0.621 4.583 3.960 0.004 0.000 0.292 319 G HA3 0.621 4.583 3.960 0.004 0.000 0.292 319 G C 0.948 175.848 174.900 -0.001 0.000 1.465 319 G CA 0.786 45.887 45.100 0.002 0.000 0.824 319 G HN 1.637 nan 8.290 nan 0.000 0.509 320 V N -0.548 119.367 119.914 0.002 0.000 2.278 320 V HA -0.219 3.904 4.120 0.004 0.000 0.251 320 V C 2.472 178.565 176.094 -0.002 0.000 1.062 320 V CA 2.984 65.285 62.300 0.001 0.000 1.038 320 V CB -1.321 30.503 31.823 0.002 0.000 0.646 320 V HN 0.825 nan 8.190 nan 0.000 0.447 321 D N 2.230 122.629 120.400 -0.001 0.000 2.200 321 D HA -0.258 4.384 4.640 0.004 0.000 0.192 321 D C 1.873 178.170 176.300 -0.005 0.000 1.008 321 D CA 2.645 56.644 54.000 -0.001 0.000 0.872 321 D CB -0.909 39.892 40.800 0.002 0.000 0.923 321 D HN 0.702 nan 8.370 nan 0.000 0.447 322 T N -3.751 110.796 114.554 -0.011 0.000 2.971 322 T HA 0.500 4.852 4.350 0.004 0.000 0.252 322 T C 1.846 176.534 174.700 -0.019 0.000 1.022 322 T CA 0.091 62.180 62.100 -0.018 0.000 0.980 322 T CB -0.027 68.823 68.868 -0.030 0.000 1.044 322 T HN 0.264 nan 8.240 nan 0.000 0.501 323 A N 1.646 124.459 122.820 -0.012 0.000 2.234 323 A HA 0.311 4.633 4.320 0.004 0.000 0.216 323 A C 2.591 180.173 177.584 -0.005 0.000 1.167 323 A CA 1.403 53.437 52.037 -0.005 0.000 0.698 323 A CB -1.255 17.747 19.000 0.003 0.000 0.779 323 A HN 0.738 nan 8.150 nan 0.000 0.475 324 A N -0.089 122.726 122.820 -0.009 0.000 1.929 324 A HA -0.085 4.238 4.320 0.004 0.000 0.221 324 A C 1.294 178.869 177.584 -0.015 0.000 1.211 324 A CA 1.816 53.847 52.037 -0.011 0.000 0.657 324 A CB -1.422 17.572 19.000 -0.011 0.000 0.827 324 A HN 1.119 nan 8.150 nan 0.000 0.462 325 V N -3.952 115.949 119.914 -0.021 0.000 2.333 325 V HA 0.716 4.839 4.120 0.004 0.000 0.274 325 V C 0.518 176.590 176.094 -0.036 0.000 1.028 325 V CA -0.215 62.066 62.300 -0.031 0.000 0.851 325 V CB 0.519 32.320 31.823 -0.036 0.000 1.000 325 V HN 0.598 nan 8.190 nan 0.000 0.456 326 A N 2.732 125.526 122.820 -0.044 0.000 2.462 326 A HA 0.274 4.596 4.320 0.004 0.000 0.261 326 A C 1.221 178.713 177.584 -0.153 0.000 1.323 326 A CA 0.298 52.303 52.037 -0.054 0.000 0.913 326 A CB -0.525 18.460 19.000 -0.025 0.000 1.028 326 A HN 0.941 nan 8.150 nan 0.000 0.511 327 D N 0.055 120.372 120.400 -0.139 0.000 2.234 327 D HA 0.009 4.652 4.640 0.004 0.000 0.205 327 D C 0.929 177.092 176.300 -0.228 0.000 0.962 327 D CA 1.050 54.943 54.000 -0.179 0.000 0.855 327 D CB -0.861 39.878 40.800 -0.103 0.000 0.951 327 D HN 0.394 nan 8.370 nan 0.000 0.500 328 V N -2.697 117.125 119.914 -0.154 0.000 2.716 328 V HA 0.585 4.707 4.120 0.004 0.000 0.304 328 V C -1.022 175.113 176.094 0.069 0.000 1.053 328 V CA -0.878 61.376 62.300 -0.078 0.000 0.984 328 V CB 1.193 32.970 31.823 -0.075 0.000 1.021 328 V HN -0.005 nan 8.190 nan 0.000 0.467 329 Y N 0.748 121.054 120.300 0.010 0.000 2.534 329 Y HA 0.485 5.037 4.550 0.004 0.000 0.345 329 Y C -0.635 175.341 175.900 0.127 0.000 1.031 329 Y CA -1.781 56.357 58.100 0.064 0.000 1.022 329 Y CB 2.143 40.686 38.460 0.138 0.000 1.292 329 Y HN 0.928 nan 8.280 nan 0.000 0.459 330 D N 2.738 123.287 120.400 0.248 0.000 2.479 330 D HA 0.352 4.994 4.640 0.004 0.000 0.218 330 D C -0.868 175.489 176.300 0.095 0.000 1.131 330 D CA -0.050 54.095 54.000 0.241 0.000 0.916 330 D CB 0.114 41.033 40.800 0.197 0.000 1.022 330 D HN 0.166 nan 8.370 nan 0.000 0.515 331 I N 3.341 123.972 120.570 0.102 0.000 2.304 331 I HA 0.260 4.433 4.170 0.004 0.000 0.291 331 I C 0.348 176.467 176.117 0.003 0.000 1.018 331 I CA -0.380 60.941 61.300 0.035 0.000 1.260 331 I CB 0.460 38.499 38.000 0.065 0.000 1.390 331 I HN 0.332 nan 8.210 nan 0.000 0.475 332 S N 5.877 121.566 115.700 -0.018 0.000 2.661 332 S HA 0.535 5.007 4.470 0.004 0.000 0.285 332 S C -0.508 174.075 174.600 -0.028 0.000 1.138 332 S CA -1.114 57.073 58.200 -0.023 0.000 0.855 332 S CB 2.067 65.254 63.200 -0.022 0.000 1.136 332 S HN 0.628 nan 8.310 nan 0.000 0.484 333 N N 0.923 119.606 118.700 -0.028 0.000 2.518 333 N HA 0.043 4.785 4.740 0.004 0.000 0.266 333 N C 0.514 176.016 175.510 -0.013 0.000 1.196 333 N CA -0.686 52.350 53.050 -0.023 0.000 0.947 333 N CB 0.793 39.264 38.487 -0.027 0.000 1.098 333 N HN 0.620 nan 8.380 nan 0.000 0.450 334 L N 0.544 121.761 121.223 -0.009 0.000 2.145 334 L HA 0.104 4.446 4.340 0.004 0.000 0.201 334 L C 0.109 176.999 176.870 0.033 0.000 1.075 334 L CA 1.262 56.101 54.840 -0.001 0.000 0.773 334 L CB -0.537 41.513 42.059 -0.015 0.000 0.936 334 L HN 0.541 nan 8.230 nan 0.000 0.451 335 D N 0.056 120.484 120.400 0.046 0.000 2.363 335 D HA 0.063 4.705 4.640 0.004 0.000 0.240 335 D C 0.602 176.956 176.300 0.089 0.000 1.236 335 D CA 0.165 54.218 54.000 0.089 0.000 0.927 335 D CB 1.528 42.386 40.800 0.097 0.000 1.150 335 D HN 0.081 nan 8.370 nan 0.000 0.458 336 R N -0.772 119.797 120.500 0.114 0.000 2.599 336 R HA 0.234 4.577 4.340 0.004 0.000 0.248 336 R C 1.269 177.551 176.300 -0.029 0.000 0.970 336 R CA 0.049 56.191 56.100 0.070 0.000 1.188 336 R CB 0.561 30.931 30.300 0.118 0.000 1.736 336 R HN 0.310 nan 8.270 nan 0.000 0.504 337 M N -1.819 117.731 119.600 -0.082 0.000 2.279 337 M HA 0.256 4.738 4.480 0.004 0.000 0.278 337 M C 1.628 177.780 176.300 -0.247 0.000 1.142 337 M CA 0.645 55.748 55.300 -0.328 0.000 1.119 337 M CB 1.087 33.221 32.600 -0.776 0.000 1.741 337 M HN 0.238 nan 8.290 nan 0.000 0.601 338 G N 1.686 110.477 108.800 -0.016 0.000 2.440 338 G HA2 -0.096 3.867 3.960 0.004 0.000 0.218 338 G HA3 -0.096 3.867 3.960 0.004 0.000 0.218 338 G C 0.871 175.791 174.900 0.033 0.000 1.154 338 G CA 0.593 45.750 45.100 0.095 0.000 0.767 338 G HN 0.299 nan 8.290 nan 0.000 0.552 339 R N -0.516 120.010 120.500 0.043 0.000 2.902 339 R HA 0.534 4.876 4.340 0.004 0.000 0.258 339 R C 0.102 176.386 176.300 -0.027 0.000 1.071 339 R CA -0.332 55.782 56.100 0.023 0.000 1.024 339 R CB 1.569 31.906 30.300 0.062 0.000 1.184 339 R HN 0.249 nan 8.270 nan 0.000 0.492 340 S N -0.108 115.583 115.700 -0.016 0.000 2.655 340 S HA 0.051 4.524 4.470 0.004 0.000 0.265 340 S C 0.930 175.595 174.600 0.108 0.000 1.240 340 S CA -0.658 57.558 58.200 0.027 0.000 0.986 340 S CB 0.816 64.049 63.200 0.056 0.000 0.985 340 S HN 0.643 nan 8.310 nan 0.000 0.562 341 E N 0.327 120.644 120.200 0.194 0.000 2.072 341 E HA -0.093 4.260 4.350 0.004 0.000 0.191 341 E C 2.144 178.837 176.600 0.155 0.000 0.985 341 E CA 0.897 57.434 56.400 0.227 0.000 0.801 341 E CB -0.930 29.013 29.700 0.405 0.000 0.750 341 E HN 0.438 nan 8.360 nan 0.000 0.452 342 V N 2.212 122.271 119.914 0.242 0.000 2.237 342 V HA -0.270 3.853 4.120 0.004 0.000 0.245 342 V C 2.332 178.452 176.094 0.043 0.000 1.046 342 V CA 2.141 64.560 62.300 0.199 0.000 1.007 342 V CB -0.586 31.374 31.823 0.228 0.000 0.638 342 V HN 0.235 nan 8.190 nan 0.000 0.445 343 E N -0.253 119.978 120.200 0.052 0.000 2.114 343 E HA -0.257 4.096 4.350 0.004 0.000 0.199 343 E C 2.217 178.814 176.600 -0.005 0.000 1.008 343 E CA 1.550 57.965 56.400 0.026 0.000 0.810 343 E CB -0.220 29.501 29.700 0.036 0.000 0.739 343 E HN 0.495 nan 8.360 nan 0.000 0.456 344 L N 0.257 121.470 121.223 -0.018 0.000 2.109 344 L HA -0.133 4.209 4.340 0.004 0.000 0.207 344 L C 2.470 179.273 176.870 -0.112 0.000 1.086 344 L CA 0.580 55.394 54.840 -0.043 0.000 0.760 344 L CB -0.226 41.817 42.059 -0.026 0.000 0.910 344 L HN 0.070 nan 8.230 nan 0.000 0.437 345 V N -0.356 119.420 119.914 -0.229 0.000 2.427 345 V HA -0.286 3.837 4.120 0.004 0.000 0.248 345 V C 2.419 178.404 176.094 -0.181 0.000 1.051 345 V CA 1.626 63.714 62.300 -0.354 0.000 1.048 345 V CB -0.242 31.047 31.823 -0.889 0.000 0.666 345 V HN 0.438 nan 8.190 nan 0.000 0.456 346 Q N -0.052 119.681 119.800 -0.111 0.000 2.084 346 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 346 Q C 2.021 178.018 176.000 -0.004 0.000 0.978 346 Q CA 1.822 57.605 55.803 -0.033 0.000 0.844 346 Q CB -0.256 28.481 28.738 -0.001 0.000 0.898 346 Q HN 0.491 nan 8.270 nan 0.000 0.426 347 I N -0.245 120.317 120.570 -0.012 0.000 2.194 347 I HA -0.257 3.916 4.170 0.004 0.000 0.246 347 I C 2.139 178.268 176.117 0.021 0.000 1.093 347 I CA 1.088 62.389 61.300 0.001 0.000 1.355 347 I CB -1.269 36.727 38.000 -0.007 0.000 1.046 347 I HN 0.124 nan 8.210 nan 0.000 0.413 348 V N 0.841 120.766 119.914 0.020 0.000 2.453 348 V HA -0.210 3.912 4.120 0.004 0.000 0.247 348 V C 2.471 178.693 176.094 0.213 0.000 1.048 348 V CA 1.259 63.603 62.300 0.074 0.000 1.049 348 V CB -0.178 31.671 31.823 0.042 0.000 0.672 348 V HN 0.252 nan 8.190 nan 0.000 0.457 349 I N 0.201 120.879 120.570 0.179 0.000 2.099 349 I HA -0.264 3.908 4.170 0.004 0.000 0.239 349 I C 2.349 178.625 176.117 0.264 0.000 1.066 349 I CA 1.940 63.372 61.300 0.220 0.000 1.324 349 I CB -0.478 37.524 38.000 0.004 0.000 1.037 349 I HN 0.337 nan 8.210 nan 0.000 0.401 350 D N 0.909 121.389 120.400 0.134 0.000 2.092 350 D HA -0.159 4.483 4.640 0.004 0.000 0.193 350 D C 2.131 178.520 176.300 0.148 0.000 0.994 350 D CA 1.701 55.767 54.000 0.109 0.000 0.828 350 D CB -0.895 39.933 40.800 0.047 0.000 0.963 350 D HN 0.416 nan 8.370 nan 0.000 0.450 351 G N 0.564 109.426 108.800 0.104 0.000 2.440 351 G HA2 -0.218 3.744 3.960 0.004 0.000 0.218 351 G HA3 -0.218 3.744 3.960 0.004 0.000 0.218 351 G C 1.845 176.825 174.900 0.133 0.000 1.154 351 G CA 0.892 46.037 45.100 0.074 0.000 0.767 351 G HN 0.254 nan 8.290 nan 0.000 0.552 352 V N 1.125 121.123 119.914 0.140 0.000 2.379 352 V HA -0.151 3.971 4.120 0.004 0.000 0.245 352 V C 2.676 178.826 176.094 0.093 0.000 1.044 352 V CA 1.698 64.013 62.300 0.025 0.000 1.036 352 V CB -0.424 31.222 31.823 -0.296 0.000 0.664 352 V HN 0.289 nan 8.190 nan 0.000 0.453 353 N N -0.412 118.467 118.700 0.297 0.000 2.069 353 N HA -0.218 4.525 4.740 0.004 0.000 0.191 353 N C 1.779 177.387 175.510 0.164 0.000 1.031 353 N CA 1.888 55.106 53.050 0.279 0.000 0.852 353 N CB -0.515 38.141 38.487 0.281 0.000 1.018 353 N HN 0.606 nan 8.380 nan 0.000 0.423 354 Y N 1.233 121.564 120.300 0.051 0.000 2.081 354 Y HA -0.196 4.356 4.550 0.004 0.000 0.280 354 Y C 2.164 178.070 175.900 0.009 0.000 1.163 354 Y CA 1.272 59.385 58.100 0.021 0.000 1.135 354 Y CB -0.586 37.888 38.460 0.022 0.000 0.970 354 Y HN -0.040 nan 8.280 nan 0.000 0.498 355 L N -0.757 120.652 121.223 0.310 0.000 2.043 355 L HA -0.237 4.105 4.340 0.004 0.000 0.212 355 L C 2.553 179.420 176.870 -0.004 0.000 1.075 355 L CA 1.486 56.444 54.840 0.198 0.000 0.752 355 L CB -1.200 40.971 42.059 0.186 0.000 0.891 355 L HN 0.198 nan 8.230 nan 0.000 0.432 356 V N -0.614 119.263 119.914 -0.062 0.000 2.307 356 V HA -0.314 3.808 4.120 0.004 0.000 0.245 356 V C 2.259 178.199 176.094 -0.256 0.000 1.045 356 V CA 1.929 64.100 62.300 -0.214 0.000 1.024 356 V CB -0.444 31.294 31.823 -0.142 0.000 0.651 356 V HN 0.561 nan 8.190 nan 0.000 0.449 357 D N -1.058 119.238 120.400 -0.174 0.000 2.123 357 D HA -0.218 4.424 4.640 0.004 0.000 0.196 357 D C 2.110 178.267 176.300 -0.237 0.000 0.992 357 D CA 1.963 55.843 54.000 -0.199 0.000 0.833 357 D CB -0.224 40.447 40.800 -0.215 0.000 0.954 357 D HN 0.462 nan 8.370 nan 0.000 0.455 358 C N 0.168 119.310 119.300 -0.264 0.000 2.422 358 C HA -0.035 4.427 4.460 0.004 0.000 0.279 358 C C 2.447 177.339 174.990 -0.163 0.000 1.305 358 C CA 0.890 59.784 59.018 -0.207 0.000 1.757 358 C CB -1.008 26.658 27.740 -0.124 0.000 1.962 358 C HN 0.486 nan 8.230 nan 0.000 0.499 359 E N 1.446 121.526 120.200 -0.200 0.000 2.047 359 E HA -0.166 4.186 4.350 0.004 0.000 0.191 359 E C 2.060 178.542 176.600 -0.198 0.000 0.987 359 E CA 1.578 57.844 56.400 -0.223 0.000 0.799 359 E CB -0.219 29.282 29.700 -0.330 0.000 0.752 359 E HN 0.501 nan 8.360 nan 0.000 0.449 360 K N 0.092 120.354 120.400 -0.230 0.000 2.032 360 K HA -0.192 4.130 4.320 0.004 0.000 0.209 360 K C 2.238 178.784 176.600 -0.089 0.000 1.048 360 K CA 1.636 57.842 56.287 -0.136 0.000 0.927 360 K CB -0.170 32.259 32.500 -0.119 0.000 0.712 360 K HN -0.078 nan 8.250 nan 0.000 0.441 361 K N 1.160 121.497 120.400 -0.106 0.000 2.020 361 K HA -0.104 4.219 4.320 0.004 0.000 0.212 361 K C 1.864 178.425 176.600 -0.065 0.000 1.050 361 K CA 1.372 57.610 56.287 -0.082 0.000 0.929 361 K CB -0.347 32.093 32.500 -0.100 0.000 0.714 361 K HN 0.075 nan 8.250 nan 0.000 0.443 362 L N 0.470 121.649 121.223 -0.074 0.000 2.362 362 L HA -0.160 4.182 4.340 0.004 0.000 0.219 362 L C 1.927 178.768 176.870 -0.050 0.000 1.134 362 L CA 1.080 55.884 54.840 -0.060 0.000 0.807 362 L CB -0.335 41.681 42.059 -0.071 0.000 0.927 362 L HN 0.348 nan 8.230 nan 0.000 0.447 363 E N 0.133 120.304 120.200 -0.048 0.000 2.046 363 E HA -0.140 4.212 4.350 0.004 0.000 0.190 363 E C 1.092 177.681 176.600 -0.019 0.000 0.982 363 E CA 0.733 57.117 56.400 -0.026 0.000 0.800 363 E CB 0.168 29.864 29.700 -0.008 0.000 0.756 363 E HN 0.223 nan 8.360 nan 0.000 0.449 364 K N 0.287 120.674 120.400 -0.021 0.000 2.665 364 K HA 0.140 4.462 4.320 0.004 0.000 0.214 364 K C 0.986 177.574 176.600 -0.019 0.000 1.032 364 K CA 0.665 56.942 56.287 -0.016 0.000 1.198 364 K CB 0.349 32.840 32.500 -0.014 0.000 0.941 364 K HN 0.306 nan 8.250 nan 0.000 0.491 365 G N 2.024 110.811 108.800 -0.022 0.000 4.148 365 G HA2 -0.421 3.541 3.960 0.004 0.000 0.221 365 G HA3 -0.421 3.541 3.960 0.004 0.000 0.221 365 G C 0.122 175.009 174.900 -0.022 0.000 1.373 365 G CA 0.466 45.554 45.100 -0.020 0.000 0.940 365 G HN 0.579 nan 8.290 nan 0.000 0.610 366 Q N 1.774 121.561 119.800 -0.021 0.000 2.431 366 Q HA 0.255 4.598 4.340 0.004 0.000 0.349 366 Q C -0.611 175.373 176.000 -0.027 0.000 1.119 366 Q CA 1.025 56.815 55.803 -0.022 0.000 1.065 366 Q CB 0.254 28.978 28.738 -0.024 0.000 1.149 366 Q HN 0.499 nan 8.270 nan 0.000 0.403 367 D N 1.691 122.078 120.400 -0.021 0.000 2.253 367 D HA 0.297 4.940 4.640 0.004 0.000 0.249 367 D C 0.348 176.635 176.300 -0.022 0.000 1.049 367 D CA -0.571 53.418 54.000 -0.018 0.000 0.929 367 D CB 0.807 41.603 40.800 -0.007 0.000 1.176 367 D HN 0.551 nan 8.370 nan 0.000 0.437 368 I N -1.326 119.233 120.570 -0.017 0.000 3.653 368 I HA 0.502 4.675 4.170 0.004 0.000 0.268 368 I C -0.144 175.990 176.117 0.029 0.000 1.287 368 I CA -0.447 60.844 61.300 -0.015 0.000 0.839 368 I CB 0.544 38.538 38.000 -0.011 0.000 1.644 368 I HN 0.420 nan 8.210 nan 0.000 0.767 369 K N 0.234 120.681 120.400 0.079 0.000 2.507 369 K HA 0.581 4.903 4.320 0.004 0.000 0.284 369 K C -1.837 174.872 176.600 0.183 0.000 1.038 369 K CA -0.809 55.544 56.287 0.110 0.000 0.903 369 K CB 1.624 34.180 32.500 0.093 0.000 1.531 369 K HN 0.379 nan 8.250 nan 0.000 0.430 370 V N 2.858 122.846 119.914 0.123 0.000 2.347 370 V HA 0.307 4.430 4.120 0.004 0.000 0.280 370 V C -1.996 174.123 176.094 0.042 0.000 1.021 370 V CA -1.474 60.877 62.300 0.086 0.000 0.847 370 V CB 0.899 32.748 31.823 0.043 0.000 0.990 370 V HN 0.707 nan 8.190 nan 0.000 0.444 371 P HA 0.275 nan 4.420 nan 0.000 0.272 371 P C -2.716 174.535 177.300 -0.082 0.000 1.223 371 P CA -1.540 61.503 63.100 -0.095 0.000 0.784 371 P CB 0.218 31.686 31.700 -0.386 0.000 0.923 372 P HA 0.179 nan 4.420 nan 0.000 0.276 372 P C -2.300 174.965 177.300 -0.058 0.000 1.235 372 P CA -1.468 61.608 63.100 -0.041 0.000 0.772 372 P CB -0.593 31.094 31.700 -0.020 0.000 0.871 373 P HA 0.092 nan 4.420 nan 0.000 0.271 373 P C 0.004 177.271 177.300 -0.055 0.000 1.216 373 P CA -0.179 62.883 63.100 -0.063 0.000 0.776 373 P CB 0.548 32.215 31.700 -0.055 0.000 0.881 374 L N 5.004 126.192 121.223 -0.059 0.000 2.461 374 L HA 0.189 4.532 4.340 0.004 0.000 0.272 374 L C -1.456 175.389 176.870 -0.043 0.000 1.197 374 L CA -1.329 53.486 54.840 -0.043 0.000 0.836 374 L CB -0.719 41.317 42.059 -0.038 0.000 1.105 374 L HN 0.369 nan 8.230 nan 0.000 0.477 375 P HA 0.015 nan 4.420 nan 0.000 0.267 375 P C -0.255 177.010 177.300 -0.057 0.000 1.200 375 P CA -0.264 62.809 63.100 -0.046 0.000 0.772 375 P CB 0.347 32.043 31.700 -0.007 0.000 0.855 376 Q N 0.515 120.215 119.800 -0.166 0.000 2.369 376 Q HA 0.094 4.436 4.340 0.004 0.000 0.206 376 Q C 0.151 176.145 176.000 -0.009 0.000 0.963 376 Q CA 1.339 57.025 55.803 -0.195 0.000 0.894 376 Q CB -0.441 28.054 28.738 -0.405 0.000 0.965 376 Q HN 0.316 nan 8.270 nan 0.000 0.475 377 F N -0.487 119.501 119.950 0.064 0.000 2.585 377 F HA 0.792 5.321 4.527 0.003 0.000 0.350 377 F C 1.143 176.977 175.800 0.058 0.000 1.074 377 F CA -1.826 56.223 58.000 0.082 0.000 1.032 377 F CB 0.598 39.662 39.000 0.107 0.000 1.330 377 F HN -0.005 nan 8.300 nan 0.000 0.495 378 G N 0.012 108.982 108.800 0.284 0.000 2.857 378 G HA2 0.519 4.482 3.960 0.004 0.000 0.217 378 G HA3 0.519 4.482 3.960 0.004 0.000 0.217 378 G C -0.289 174.679 174.900 0.113 0.000 1.357 378 G CA -0.499 44.689 45.100 0.146 0.000 1.033 378 G HN 0.248 nan 8.290 nan 0.000 0.571 379 R N -0.417 120.115 120.500 0.052 0.000 2.517 379 R HA 0.518 4.860 4.340 0.004 0.000 0.250 379 R C 0.239 176.515 176.300 -0.040 0.000 1.213 379 R CA -0.453 55.654 56.100 0.013 0.000 1.146 379 R CB -0.088 30.203 30.300 -0.014 0.000 1.279 379 R HN 0.746 nan 8.270 nan 0.000 0.597 380 K N 0.000 120.344 120.400 -0.094 0.000 2.780 380 K HA 0.000 4.322 4.320 0.004 0.000 0.191 380 K CA 0.000 56.160 56.287 -0.212 0.000 0.838 380 K CB 0.000 32.103 32.500 -0.662 0.000 1.064 380 K HN 0.000 nan 8.250 nan 0.000 0.543