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 3gcw_1_A DATA FIRST_RESID 153 DATA SEQUENCE SIPWNLERIT PPRYRADEYQ XXXXGSLVEV YLLDTSIQSD HREIEGRVMV DATA SEQUENCE TDFENVPEEX XXXXXXXASK cDSHGTHLAG VVSGRDAGVA KGASMRSLRV DATA SEQUENCE LNcQGKGTVS GTLIGLEFIR KSQLVQPVGP LVVLLPLAGG YSRVLNAACQ DATA SEQUENCE RLARAGVVLV TAAGNFRDDA cLYSPASAPE VITVGATNAQ DQPVTLGTLG DATA SEQUENCE TNFGRcVDLF APGEDIIGAS SDCSTCFVSQ SGTSQAAAHV AGIAAMMLSA DATA SEQUENCE EPELTLAELR QRLIHFSAKD VINEAWFPED QRVLTPNLVA ALPPSTHXXX DATA SEQUENCE WQLFcRTVWS AHSGPTRMAT AIARcAPDEE LLScSSFSRS GKRRGERMEA DATA SEQUENCE QGGKLVcRAH NAFGGEGVYA IARccLLPQX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE APGLEcKVKE HGIPAPQEQV TVAcEEGWTL TGcSALPGTS HVLGAYAVDN DATA SEQUENCE TcVVRSRXXX XXXXXXXXAV TAVAIccRSR 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 153 S HA 0.000 nan 4.470 nan 0.000 0.327 153 S C 0.000 174.582 174.600 -0.030 0.000 1.055 153 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 153 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 154 I N 3.787 124.347 120.570 -0.017 0.000 2.466 154 I HA 0.635 4.805 4.170 0.000 0.000 0.289 154 I C -2.853 173.256 176.117 -0.014 0.000 1.026 154 I CA -2.238 59.044 61.300 -0.029 0.000 1.078 154 I CB 1.892 39.877 38.000 -0.025 0.000 1.249 154 I HN -0.027 nan 8.210 nan 0.000 0.429 155 P HA -0.056 nan 4.420 nan 0.000 0.265 155 P C 0.560 177.837 177.300 -0.038 0.000 1.187 155 P CA -0.122 62.954 63.100 -0.041 0.000 0.766 155 P CB 0.229 31.856 31.700 -0.121 0.000 0.820 156 W N 4.883 126.174 121.300 -0.015 0.000 2.363 156 W HA -0.197 4.463 4.660 0.000 0.000 0.296 156 W C 1.026 177.532 176.519 -0.022 0.000 1.212 156 W CA 1.449 58.782 57.345 -0.021 0.000 1.260 156 W CB -1.343 28.102 29.460 -0.024 0.000 1.131 156 W HN 0.348 nan 8.180 nan 0.000 0.530 157 N N 1.864 119.867 118.700 -1.162 0.000 2.270 157 N HA -0.170 4.571 4.740 0.000 0.000 0.181 157 N C 1.923 177.166 175.510 -0.445 0.000 1.016 157 N CA 1.474 53.787 53.050 -1.228 0.000 0.870 157 N CB -1.142 36.585 38.487 -1.267 0.000 0.979 157 N HN 0.315 nan 8.380 nan 0.000 0.431 158 L N 0.829 121.885 121.223 -0.279 0.000 2.179 158 L HA -0.007 4.333 4.340 0.000 0.000 0.208 158 L C 2.812 179.592 176.870 -0.149 0.000 1.096 158 L CA 0.947 55.685 54.840 -0.170 0.000 0.779 158 L CB -0.420 41.549 42.059 -0.150 0.000 0.922 158 L HN 0.202 nan 8.230 nan 0.000 0.443 159 E N 1.187 121.323 120.200 -0.107 0.000 2.106 159 E HA -0.268 4.082 4.350 0.000 0.000 0.192 159 E C 2.207 178.782 176.600 -0.042 0.000 0.984 159 E CA 1.193 57.560 56.400 -0.054 0.000 0.806 159 E CB 0.078 29.786 29.700 0.012 0.000 0.750 159 E HN 0.187 nan 8.360 nan 0.000 0.458 160 R N 1.153 121.637 120.500 -0.026 0.000 2.081 160 R HA -0.108 4.232 4.340 0.000 0.000 0.235 160 R C 2.415 178.692 176.300 -0.038 0.000 1.131 160 R CA 1.701 57.810 56.100 0.014 0.000 0.960 160 R CB -0.829 29.518 30.300 0.078 0.000 0.856 160 R HN 0.432 nan 8.270 nan 0.000 0.436 161 I N -2.005 118.508 120.570 -0.095 0.000 3.564 161 I HA 0.192 4.362 4.170 0.000 0.000 0.294 161 I C -0.315 175.705 176.117 -0.162 0.000 1.289 161 I CA 0.264 61.507 61.300 -0.096 0.000 1.325 161 I CB -0.008 37.946 38.000 -0.078 0.000 1.039 161 I HN -0.225 nan 8.210 nan 0.000 0.474 162 T N 5.424 119.866 114.554 -0.188 0.000 2.733 162 T HA 0.409 4.759 4.350 0.000 0.000 0.294 162 T C -2.271 172.352 174.700 -0.129 0.000 0.956 162 T CA -0.995 60.927 62.100 -0.296 0.000 0.987 162 T CB 0.996 69.670 68.868 -0.322 0.000 0.920 162 T HN 0.155 nan 8.240 nan 0.000 0.470 163 P HA 0.272 nan 4.420 nan 0.000 0.274 163 P C -2.048 175.303 177.300 0.084 0.000 1.246 163 P CA -1.493 61.634 63.100 0.045 0.000 0.795 163 P CB 0.381 32.142 31.700 0.102 0.000 1.006 164 P HA -0.156 nan 4.420 nan 0.000 0.208 164 P C 0.273 177.638 177.300 0.109 0.000 1.180 164 P CA 1.782 64.933 63.100 0.085 0.000 0.935 164 P CB -0.258 31.487 31.700 0.075 0.000 0.785 165 R N -1.371 119.197 120.500 0.115 0.000 4.390 165 R HA 0.226 4.567 4.340 0.000 0.000 0.229 165 R C -0.417 175.971 176.300 0.147 0.000 1.674 165 R CA -0.538 55.627 56.100 0.108 0.000 1.526 165 R CB -1.892 28.452 30.300 0.074 0.000 1.418 165 R HN 0.181 nan 8.270 nan 0.000 0.790 166 Y N 1.872 122.196 120.300 0.040 0.000 2.425 166 Y HA 0.240 4.791 4.550 0.001 0.000 0.331 166 Y C -0.127 175.809 175.900 0.060 0.000 1.157 166 Y CA -0.925 57.206 58.100 0.052 0.000 1.372 166 Y CB 0.779 39.264 38.460 0.042 0.000 1.253 166 Y HN 0.243 nan 8.280 nan 0.000 0.536 167 R N 5.855 126.043 120.500 -0.519 0.000 2.335 167 R HA 0.399 4.740 4.340 0.000 0.000 0.302 167 R C 0.524 176.438 176.300 -0.642 0.000 1.147 167 R CA 0.126 55.965 56.100 -0.435 0.000 1.111 167 R CB 0.977 31.149 30.300 -0.213 0.000 1.122 167 R HN 0.885 nan 8.270 nan 0.000 0.557 168 A N 2.311 124.756 122.820 -0.625 0.000 2.015 168 A HA -0.181 4.139 4.320 0.000 0.000 0.219 168 A C 1.428 178.980 177.584 -0.054 0.000 1.163 168 A CA 1.615 53.434 52.037 -0.363 0.000 0.646 168 A CB -0.063 18.894 19.000 -0.072 0.000 0.806 168 A HN 0.635 nan 8.150 nan 0.000 0.448 169 D N -0.339 120.016 120.400 -0.075 0.000 2.347 169 D HA -0.075 4.566 4.640 0.000 0.000 0.213 169 D C 1.134 177.414 176.300 -0.034 0.000 0.985 169 D CA 0.660 54.644 54.000 -0.025 0.000 0.879 169 D CB -0.559 40.219 40.800 -0.037 0.000 0.919 169 D HN 0.582 nan 8.370 nan 0.000 0.526 170 E N -0.726 119.415 120.200 -0.097 0.000 2.511 170 E HA -0.050 4.300 4.350 0.000 0.000 0.196 170 E C -0.377 176.042 176.600 -0.301 0.000 1.066 170 E CA 0.109 56.387 56.400 -0.203 0.000 0.871 170 E CB 0.010 29.532 29.700 -0.297 0.000 0.863 170 E HN 0.401 nan 8.360 nan 0.000 0.520 171 Y N 1.489 121.779 120.300 -0.017 0.000 2.593 171 Y HA 0.191 4.741 4.550 0.001 0.000 0.331 171 Y C 0.518 176.429 175.900 0.018 0.000 0.986 171 Y CA -0.550 57.561 58.100 0.018 0.000 1.262 171 Y CB 0.505 38.985 38.460 0.032 0.000 1.098 171 Y HN -0.140 nan 8.280 nan 0.000 0.506 178 S N 1.559 117.267 115.700 0.014 0.000 2.565 178 S HA 0.669 5.139 4.470 0.000 0.000 0.276 178 S C 0.067 174.678 174.600 0.018 0.000 1.326 178 S CA -0.576 57.633 58.200 0.016 0.000 1.045 178 S CB 0.816 64.027 63.200 0.018 0.000 0.918 178 S HN 0.905 nan 8.310 nan 0.000 0.505 179 L N 6.504 127.738 121.223 0.018 0.000 2.404 179 L HA 0.533 4.873 4.340 0.000 0.000 0.272 179 L C -1.148 175.735 176.870 0.021 0.000 0.980 179 L CA -0.649 54.202 54.840 0.017 0.000 0.836 179 L CB 1.541 43.607 42.059 0.011 0.000 1.238 179 L HN 0.496 nan 8.230 nan 0.000 0.408 180 V N 4.495 124.423 119.914 0.022 0.000 2.555 180 V HA 0.226 4.347 4.120 0.000 0.000 0.286 180 V C 0.167 176.271 176.094 0.016 0.000 1.044 180 V CA -0.197 62.119 62.300 0.026 0.000 1.026 180 V CB 1.399 33.238 31.823 0.028 0.000 0.981 180 V HN 0.768 nan 8.190 nan 0.000 0.480 181 E N 3.254 123.471 120.200 0.029 0.000 2.210 181 E HA 0.586 4.937 4.350 0.000 0.000 0.266 181 E C -1.422 175.195 176.600 0.028 0.000 0.883 181 E CA -0.479 55.922 56.400 0.002 0.000 0.761 181 E CB 2.017 31.727 29.700 0.017 0.000 1.156 181 E HN 0.452 nan 8.360 nan 0.000 0.412 182 V N 5.016 124.911 119.914 -0.031 0.000 2.347 182 V HA 0.284 4.404 4.120 0.000 0.000 0.280 182 V C -0.846 175.226 176.094 -0.036 0.000 1.021 182 V CA -0.692 61.614 62.300 0.011 0.000 0.847 182 V CB 0.423 32.241 31.823 -0.008 0.000 0.990 182 V HN 0.666 nan 8.190 nan 0.000 0.444 183 Y N 4.613 124.932 120.300 0.032 0.000 2.336 183 Y HA 0.502 5.052 4.550 0.000 0.000 0.335 183 Y C 0.004 175.929 175.900 0.041 0.000 1.046 183 Y CA -0.290 57.841 58.100 0.051 0.000 1.198 183 Y CB 1.532 40.036 38.460 0.074 0.000 1.182 183 Y HN 0.540 nan 8.280 nan 0.000 0.502 184 L N 5.553 126.868 121.223 0.152 0.000 2.280 184 L HA 0.480 4.820 4.340 0.000 0.000 0.287 184 L C -1.553 175.405 176.870 0.146 0.000 1.023 184 L CA -0.525 54.383 54.840 0.114 0.000 0.819 184 L CB 0.648 42.734 42.059 0.046 0.000 1.212 184 L HN 0.506 nan 8.230 nan 0.000 0.420 185 L N 6.046 127.351 121.223 0.137 0.000 2.321 185 L HA 0.517 4.858 4.340 0.000 0.000 0.272 185 L C -0.256 176.674 176.870 0.100 0.000 1.050 185 L CA 0.271 55.184 54.840 0.123 0.000 0.893 185 L CB 0.768 42.889 42.059 0.104 0.000 1.272 185 L HN 0.771 nan 8.230 nan 0.000 0.435 186 D N -0.596 119.864 120.400 0.100 0.000 4.040 186 D HA 0.412 5.052 4.640 0.000 0.000 0.290 186 D C 0.185 176.536 176.300 0.085 0.000 1.566 186 D CA 0.235 54.299 54.000 0.108 0.000 0.985 186 D CB 0.857 41.751 40.800 0.155 0.000 1.379 186 D HN 0.323 nan 8.370 nan 0.000 0.655 187 T N -1.541 113.071 114.554 0.097 0.000 2.891 187 T HA 0.573 4.923 4.350 0.000 0.000 0.294 187 T C 0.478 175.208 174.700 0.050 0.000 1.065 187 T CA -0.595 61.544 62.100 0.065 0.000 0.936 187 T CB 0.608 69.521 68.868 0.075 0.000 1.415 187 T HN 0.179 nan 8.240 nan 0.000 0.572 188 S N -0.170 115.550 115.700 0.034 0.000 2.580 188 S HA 0.355 4.825 4.470 0.000 0.000 0.261 188 S C -0.045 174.565 174.600 0.017 0.000 1.366 188 S CA -0.546 57.664 58.200 0.017 0.000 0.996 188 S CB -0.302 62.904 63.200 0.010 0.000 0.902 188 S HN 0.649 nan 8.310 nan 0.000 0.566 189 I N 0.973 121.543 120.570 0.001 0.000 2.686 189 I HA 0.232 4.403 4.170 0.000 0.000 0.295 189 I C -0.798 175.313 176.117 -0.009 0.000 1.114 189 I CA -0.520 60.776 61.300 -0.007 0.000 1.038 189 I CB 1.784 39.774 38.000 -0.017 0.000 1.238 189 I HN 0.388 nan 8.210 nan 0.000 0.420 190 Q N 4.658 124.455 119.800 -0.005 0.000 2.835 190 Q HA 0.137 4.477 4.340 0.000 0.000 0.235 190 Q C 0.838 176.846 176.000 0.013 0.000 1.313 190 Q CA -0.009 55.799 55.803 0.008 0.000 1.053 190 Q CB 0.708 29.465 28.738 0.032 0.000 1.443 190 Q HN 0.819 nan 8.270 nan 0.000 0.576 191 S N 1.114 116.811 115.700 -0.005 0.000 2.547 191 S HA -0.082 4.388 4.470 0.000 0.000 0.235 191 S C 0.395 174.994 174.600 -0.002 0.000 0.980 191 S CA 0.818 59.012 58.200 -0.011 0.000 0.941 191 S CB 0.202 63.388 63.200 -0.024 0.000 0.763 191 S HN 0.350 nan 8.310 nan 0.000 0.532 192 D N 0.387 120.789 120.400 0.002 0.000 2.340 192 D HA 0.123 4.763 4.640 0.000 0.000 0.217 192 D C 0.303 176.594 176.300 -0.014 0.000 1.081 192 D CA -0.031 53.962 54.000 -0.012 0.000 0.842 192 D CB -0.312 40.471 40.800 -0.027 0.000 0.934 192 D HN 0.495 nan 8.370 nan 0.000 0.511 193 H N 1.454 120.477 119.070 -0.077 0.000 2.928 193 H HA 0.048 4.604 4.556 0.001 0.000 0.338 193 H C 1.474 176.746 175.328 -0.093 0.000 1.047 193 H CA 0.535 56.519 56.048 -0.107 0.000 1.435 193 H CB 0.841 30.516 29.762 -0.145 0.000 1.428 193 H HN -0.015 nan 8.280 nan 0.000 0.590 194 R N 2.824 123.209 120.500 -0.191 0.000 2.159 194 R HA -0.132 4.208 4.340 0.000 0.000 0.237 194 R C 1.490 177.849 176.300 0.098 0.000 1.131 194 R CA 1.235 57.310 56.100 -0.042 0.000 0.982 194 R CB 0.225 30.471 30.300 -0.089 0.000 0.868 194 R HN 0.669 nan 8.270 nan 0.000 0.453 195 E N 0.270 120.629 120.200 0.265 0.000 2.150 195 E HA -0.165 4.186 4.350 0.000 0.000 0.193 195 E C 1.763 178.391 176.600 0.047 0.000 0.985 195 E CA 1.571 58.058 56.400 0.144 0.000 0.814 195 E CB 0.140 29.867 29.700 0.045 0.000 0.752 195 E HN 0.646 nan 8.360 nan 0.000 0.466 196 I N -2.988 117.606 120.570 0.039 0.000 4.557 196 I HA 0.267 4.437 4.170 0.000 0.000 0.333 196 I C 0.588 176.703 176.117 -0.004 0.000 1.332 196 I CA -0.399 60.898 61.300 -0.006 0.000 1.240 196 I CB 0.308 38.283 38.000 -0.041 0.000 1.312 196 I HN -0.265 nan 8.210 nan 0.000 0.457 197 E N 3.001 123.207 120.200 0.009 0.000 2.694 197 E HA 0.094 4.445 4.350 0.000 0.000 0.250 197 E C 1.284 177.877 176.600 -0.011 0.000 0.963 197 E CA 1.485 57.883 56.400 -0.004 0.000 0.949 197 E CB 0.166 29.860 29.700 -0.009 0.000 0.911 197 E HN 0.649 nan 8.360 nan 0.000 0.500 198 G N 4.524 113.314 108.800 -0.017 0.000 2.176 198 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 198 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 198 G C 0.761 175.649 174.900 -0.021 0.000 0.979 198 G CA 0.449 45.538 45.100 -0.018 0.000 0.641 198 G HN 0.630 nan 8.290 nan 0.000 0.530 199 R N -0.854 119.630 120.500 -0.027 0.000 2.572 199 R HA 0.471 4.811 4.340 0.000 0.000 0.370 199 R C -0.185 176.086 176.300 -0.049 0.000 1.005 199 R CA 0.246 56.326 56.100 -0.034 0.000 1.146 199 R CB 1.503 31.785 30.300 -0.031 0.000 1.390 199 R HN 0.273 nan 8.270 nan 0.000 0.553 200 V N 2.039 121.924 119.914 -0.048 0.000 2.444 200 V HA 0.445 4.566 4.120 0.000 0.000 0.294 200 V C -0.125 175.934 176.094 -0.058 0.000 1.022 200 V CA -0.783 61.480 62.300 -0.062 0.000 0.850 200 V CB 1.846 33.635 31.823 -0.057 0.000 0.992 200 V HN 0.115 nan 8.190 nan 0.000 0.426 201 M N 4.371 123.928 119.600 -0.072 0.000 2.367 201 M HA 0.625 5.106 4.480 0.000 0.000 0.339 201 M C -0.690 175.570 176.300 -0.067 0.000 1.177 201 M CA -0.615 54.650 55.300 -0.058 0.000 1.068 201 M CB 1.801 34.375 32.600 -0.044 0.000 1.602 201 M HN 0.349 nan 8.290 nan 0.000 0.457 202 V N 1.815 121.690 119.914 -0.066 0.000 2.555 202 V HA 0.599 4.720 4.120 0.000 0.000 0.302 202 V C -0.173 175.838 176.094 -0.138 0.000 1.038 202 V CA -0.461 61.786 62.300 -0.089 0.000 0.887 202 V CB 2.118 33.894 31.823 -0.079 0.000 0.991 202 V HN 0.943 nan 8.190 nan 0.000 0.434 203 T N 3.048 117.470 114.554 -0.220 0.000 2.879 203 T HA 0.431 4.781 4.350 0.000 0.000 0.290 203 T C -1.170 173.173 174.700 -0.594 0.000 0.993 203 T CA -0.615 61.219 62.100 -0.443 0.000 0.975 203 T CB 1.290 69.765 68.868 -0.656 0.000 0.981 203 T HN 0.616 nan 8.240 nan 0.000 0.439 204 D N 1.912 121.961 120.400 -0.585 0.000 2.185 204 D HA 0.550 5.191 4.640 0.000 0.000 0.247 204 D C -0.682 175.199 176.300 -0.699 0.000 1.027 204 D CA -0.265 53.441 54.000 -0.490 0.000 0.861 204 D CB 1.448 42.113 40.800 -0.225 0.000 1.202 204 D HN 0.322 nan 8.370 nan 0.000 0.453 205 F N 0.084 119.975 119.950 -0.098 0.000 2.508 205 F HA 0.248 4.776 4.527 0.000 0.000 0.325 205 F C 1.764 177.537 175.800 -0.045 0.000 1.090 205 F CA -0.790 57.164 58.000 -0.076 0.000 0.945 205 F CB 1.409 40.363 39.000 -0.076 0.000 1.156 205 F HN 0.226 nan 8.300 nan 0.000 0.463 206 E N 0.411 120.699 120.200 0.145 0.000 2.510 206 E HA -0.147 4.203 4.350 0.000 0.000 0.202 206 E C -0.124 176.519 176.600 0.073 0.000 1.072 206 E CA 0.594 57.041 56.400 0.078 0.000 0.883 206 E CB -0.126 29.608 29.700 0.058 0.000 0.818 206 E HN 0.443 nan 8.360 nan 0.000 0.548 207 N N 0.471 119.231 118.700 0.100 0.000 2.626 207 N HA 0.189 4.929 4.740 0.000 0.000 0.242 207 N C -1.633 173.908 175.510 0.051 0.000 1.005 207 N CA -0.211 52.871 53.050 0.054 0.000 0.905 207 N CB 1.394 39.893 38.487 0.021 0.000 1.128 207 N HN -0.189 nan 8.380 nan 0.000 0.512 208 V N 3.236 123.174 119.914 0.040 0.000 2.668 208 V HA 0.403 4.523 4.120 0.000 0.000 0.304 208 V C -2.023 174.081 176.094 0.017 0.000 1.071 208 V CA -1.427 60.890 62.300 0.030 0.000 0.894 208 V CB 1.844 33.690 31.823 0.038 0.000 1.008 208 V HN 0.501 nan 8.190 nan 0.000 0.425 209 P HA 0.058 nan 4.420 nan 0.000 0.267 209 P C -0.130 177.174 177.300 0.006 0.000 1.201 209 P CA -0.050 63.054 63.100 0.006 0.000 0.775 209 P CB 0.802 32.503 31.700 0.002 0.000 0.854 210 E N 2.039 122.242 120.200 0.005 0.000 2.452 210 E HA -0.037 4.313 4.350 0.000 0.000 0.261 210 E C 0.346 176.949 176.600 0.004 0.000 0.987 210 E CA 0.261 56.664 56.400 0.004 0.000 0.926 210 E CB 0.601 30.303 29.700 0.004 0.000 0.934 210 E HN 0.452 nan 8.360 nan 0.000 0.452 221 S N 0.297 116.002 115.700 0.008 0.000 2.338 221 S HA -0.063 4.408 4.470 0.000 0.000 0.218 221 S C 2.044 176.654 174.600 0.016 0.000 1.032 221 S CA 1.460 59.667 58.200 0.013 0.000 0.999 221 S CB -0.236 62.971 63.200 0.012 0.000 0.905 221 S HN 0.427 nan 8.310 nan 0.000 0.439 222 K N 0.848 121.256 120.400 0.015 0.000 2.009 222 K HA -0.088 4.233 4.320 0.000 0.000 0.210 222 K C 2.347 178.960 176.600 0.022 0.000 1.049 222 K CA 1.270 57.567 56.287 0.017 0.000 0.929 222 K CB -0.971 31.536 32.500 0.013 0.000 0.714 222 K HN 0.415 nan 8.250 nan 0.000 0.440 223 c N 1.388 119.998 118.600 0.018 0.000 2.411 223 c HA -0.143 4.428 4.570 0.000 0.000 0.279 223 c C 1.659 175.767 174.090 0.030 0.000 1.288 223 c CA 1.251 57.591 56.329 0.019 0.000 1.764 223 c CB -1.032 41.485 42.510 0.012 0.000 1.974 223 c HN 0.567 nan 8.230 nan 0.000 0.498 224 D N 0.272 120.689 120.400 0.028 0.000 2.395 224 D HA 0.024 4.664 4.640 0.000 0.000 0.213 224 D C 1.643 177.967 176.300 0.041 0.000 1.110 224 D CA 0.774 54.794 54.000 0.033 0.000 0.835 224 D CB -0.603 40.206 40.800 0.016 0.000 0.965 224 D HN 0.510 nan 8.370 nan 0.000 0.505 225 S N -0.203 115.526 115.700 0.049 0.000 2.368 225 S HA -0.320 4.151 4.470 0.000 0.000 0.225 225 S C 1.928 176.569 174.600 0.069 0.000 1.030 225 S CA 0.947 59.175 58.200 0.048 0.000 0.999 225 S CB -0.757 62.466 63.200 0.038 0.000 0.844 225 S HN 0.439 nan 8.310 nan 0.000 0.459 226 H N 1.152 120.224 119.070 0.002 0.000 2.299 226 H HA -0.001 4.555 4.556 0.000 0.000 0.302 226 H C 2.400 177.746 175.328 0.030 0.000 1.078 226 H CA 1.807 57.859 56.048 0.008 0.000 1.323 226 H CB -0.900 28.861 29.762 -0.001 0.000 1.381 226 H HN 0.556 nan 8.280 nan 0.000 0.498 227 G N -0.284 108.587 108.800 0.119 0.000 2.433 227 G HA2 -0.269 3.692 3.960 0.000 0.000 0.216 227 G HA3 -0.269 3.692 3.960 0.000 0.000 0.216 227 G C 1.793 176.683 174.900 -0.017 0.000 1.186 227 G CA 1.504 46.636 45.100 0.053 0.000 0.779 227 G HN 0.408 nan 8.290 nan 0.000 0.543 228 T N 0.063 114.604 114.554 -0.022 0.000 2.635 228 T HA -0.215 4.135 4.350 0.000 0.000 0.267 228 T C 2.028 176.648 174.700 -0.134 0.000 1.040 228 T CA 1.488 63.539 62.100 -0.082 0.000 1.156 228 T CB -0.544 68.277 68.868 -0.079 0.000 0.863 228 T HN 0.420 nan 8.240 nan 0.000 0.430 229 H N 1.048 120.009 119.070 -0.181 0.000 2.319 229 H HA -0.022 4.535 4.556 0.002 0.000 0.299 229 H C 2.285 177.500 175.328 -0.189 0.000 1.092 229 H CA 1.426 57.359 56.048 -0.192 0.000 1.302 229 H CB -0.388 29.273 29.762 -0.168 0.000 1.373 229 H HN 0.304 nan 8.280 nan 0.000 0.497 230 L N 0.051 121.225 121.223 -0.083 0.000 2.093 230 L HA -0.134 4.206 4.340 0.000 0.000 0.208 230 L C 3.105 179.890 176.870 -0.142 0.000 1.085 230 L CA 0.888 55.659 54.840 -0.114 0.000 0.755 230 L CB -0.523 41.471 42.059 -0.108 0.000 0.904 230 L HN 0.267 nan 8.230 nan 0.000 0.435 231 A N 0.323 123.065 122.820 -0.130 0.000 1.902 231 A HA -0.134 4.186 4.320 0.000 0.000 0.217 231 A C 2.383 179.866 177.584 -0.168 0.000 1.181 231 A CA 1.750 53.712 52.037 -0.126 0.000 0.623 231 A CB -1.175 17.762 19.000 -0.104 0.000 0.818 231 A HN 0.442 nan 8.150 nan 0.000 0.443 232 G N -0.789 107.870 108.800 -0.235 0.000 2.422 232 G HA2 -0.033 3.928 3.960 0.000 0.000 0.218 232 G HA3 -0.033 3.928 3.960 0.000 0.000 0.218 232 G C 1.443 176.184 174.900 -0.264 0.000 1.140 232 G CA 1.128 46.074 45.100 -0.258 0.000 0.775 232 G HN 0.317 nan 8.290 nan 0.000 0.545 233 V N 0.532 120.254 119.914 -0.320 0.000 2.358 233 V HA -0.146 3.974 4.120 0.000 0.000 0.246 233 V C 2.970 178.875 176.094 -0.315 0.000 1.047 233 V CA 1.371 63.459 62.300 -0.353 0.000 1.035 233 V CB -0.260 31.353 31.823 -0.350 0.000 0.658 233 V HN 0.248 nan 8.190 nan 0.000 0.452 234 V N 0.868 120.646 119.914 -0.226 0.000 2.270 234 V HA -0.136 3.984 4.120 0.000 0.000 0.245 234 V C 1.950 177.956 176.094 -0.148 0.000 1.043 234 V CA 2.287 64.483 62.300 -0.172 0.000 1.014 234 V CB -0.394 31.360 31.823 -0.115 0.000 0.645 234 V HN 0.737 nan 8.190 nan 0.000 0.447 235 S N -0.972 114.650 115.700 -0.130 0.000 2.900 235 S HA 0.340 4.810 4.470 0.000 0.000 0.253 235 S C 0.892 175.443 174.600 -0.083 0.000 1.029 235 S CA 0.156 58.298 58.200 -0.096 0.000 1.096 235 S CB 0.177 63.332 63.200 -0.076 0.000 1.067 235 S HN 0.552 nan 8.310 nan 0.000 0.610 236 G N 1.677 110.416 108.800 -0.100 0.000 2.265 236 G HA2 0.139 4.100 3.960 0.000 0.000 0.240 236 G HA3 0.139 4.100 3.960 0.000 0.000 0.240 236 G C 0.644 175.530 174.900 -0.022 0.000 1.270 236 G CA -0.369 44.696 45.100 -0.058 0.000 0.901 236 G HN 0.432 nan 8.290 nan 0.000 0.507 237 R N 1.158 121.669 120.500 0.018 0.000 2.091 237 R HA -0.114 4.226 4.340 0.000 0.000 0.238 237 R C 1.057 177.370 176.300 0.020 0.000 1.136 237 R CA 2.055 58.169 56.100 0.023 0.000 0.959 237 R CB 0.131 30.459 30.300 0.047 0.000 0.856 237 R HN 0.632 nan 8.270 nan 0.000 0.437 238 D N -1.967 118.461 120.400 0.046 0.000 2.463 238 D HA 0.102 4.742 4.640 0.000 0.000 0.237 238 D C 0.660 176.934 176.300 -0.043 0.000 1.013 238 D CA 0.891 54.893 54.000 0.003 0.000 0.910 238 D CB 0.595 41.397 40.800 0.003 0.000 1.080 238 D HN 0.252 nan 8.370 nan 0.000 0.498 239 A N 0.462 123.271 122.820 -0.019 0.000 2.508 239 A HA 0.542 4.862 4.320 0.000 0.000 0.257 239 A C 1.097 178.608 177.584 -0.122 0.000 1.226 239 A CA 0.070 52.063 52.037 -0.074 0.000 0.947 239 A CB 0.279 19.255 19.000 -0.040 0.000 1.079 239 A HN 0.122 nan 8.150 nan 0.000 0.531 240 G N -1.059 107.672 108.800 -0.115 0.000 2.504 240 G HA2 0.432 4.393 3.960 0.000 0.000 0.288 240 G HA3 0.432 4.393 3.960 0.000 0.000 0.288 240 G C 0.827 175.623 174.900 -0.174 0.000 1.182 240 G CA 0.118 45.118 45.100 -0.166 0.000 0.894 240 G HN 0.041 nan 8.290 nan 0.000 0.521 241 V N 1.291 121.076 119.914 -0.215 0.000 2.256 241 V HA 0.068 4.188 4.120 0.000 0.000 0.240 241 V C 2.259 178.266 176.094 -0.145 0.000 1.036 241 V CA 1.887 64.072 62.300 -0.191 0.000 1.008 241 V CB -0.733 30.963 31.823 -0.210 0.000 0.648 241 V HN 0.790 nan 8.190 nan 0.000 0.453 242 A N 0.753 123.497 122.820 -0.127 0.000 3.078 242 A HA 0.261 4.582 4.320 0.000 0.000 0.279 242 A C 0.330 177.871 177.584 -0.072 0.000 1.594 242 A CA -0.290 51.691 52.037 -0.093 0.000 1.301 242 A CB -0.888 18.067 19.000 -0.075 0.000 1.162 242 A HN 0.490 nan 8.150 nan 0.000 0.585 243 K N 0.577 120.939 120.400 -0.065 0.000 2.437 243 K HA 0.236 4.556 4.320 0.000 0.000 0.277 243 K C 1.257 177.840 176.600 -0.028 0.000 1.073 243 K CA 1.113 57.373 56.287 -0.045 0.000 1.105 243 K CB 0.121 32.602 32.500 -0.033 0.000 0.881 243 K HN 1.086 nan 8.250 nan 0.000 0.475 244 G N 1.612 110.395 108.800 -0.028 0.000 2.175 244 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 244 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 244 G C 0.291 175.177 174.900 -0.023 0.000 0.982 244 G CA -0.073 45.015 45.100 -0.019 0.000 0.641 244 G HN 0.858 nan 8.290 nan 0.000 0.527 245 A N 0.338 123.140 122.820 -0.031 0.000 2.483 245 A HA 0.616 4.936 4.320 0.000 0.000 0.238 245 A C 0.995 178.555 177.584 -0.039 0.000 1.070 245 A CA 1.103 53.121 52.037 -0.031 0.000 0.770 245 A CB 0.300 19.279 19.000 -0.037 0.000 1.008 245 A HN 1.135 nan 8.150 nan 0.000 0.497 246 S N 1.356 117.034 115.700 -0.037 0.000 2.549 246 S HA 0.460 4.930 4.470 0.000 0.000 0.279 246 S C 0.007 174.559 174.600 -0.081 0.000 1.321 246 S CA 0.242 58.410 58.200 -0.053 0.000 1.054 246 S CB 0.077 63.249 63.200 -0.047 0.000 0.899 246 S HN 0.598 nan 8.310 nan 0.000 0.497 247 M N 2.810 122.348 119.600 -0.104 0.000 2.518 247 M HA 0.471 4.952 4.480 0.000 0.000 0.300 247 M C -0.555 175.621 176.300 -0.206 0.000 1.175 247 M CA -0.502 54.711 55.300 -0.144 0.000 0.890 247 M CB 2.399 34.937 32.600 -0.103 0.000 1.710 247 M HN 0.410 nan 8.290 nan 0.000 0.453 248 R N 0.923 121.221 120.500 -0.338 0.000 2.476 248 R HA 0.448 4.788 4.340 0.000 0.000 0.305 248 R C -1.174 175.012 176.300 -0.190 0.000 0.965 248 R CA -0.380 55.499 56.100 -0.369 0.000 0.867 248 R CB 2.339 32.186 30.300 -0.755 0.000 1.176 248 R HN 0.635 nan 8.270 nan 0.000 0.447 249 S N 3.729 119.384 115.700 -0.076 0.000 2.429 249 S HA 0.431 4.901 4.470 0.000 0.000 0.302 249 S C -0.877 173.742 174.600 0.031 0.000 1.115 249 S CA -0.635 57.564 58.200 -0.001 0.000 1.095 249 S CB 0.347 63.535 63.200 -0.020 0.000 0.987 249 S HN 0.289 nan 8.310 nan 0.000 0.474 250 L N 5.596 126.892 121.223 0.121 0.000 2.324 250 L HA 0.483 4.823 4.340 0.000 0.000 0.274 250 L C 0.442 177.408 176.870 0.161 0.000 1.012 250 L CA -0.130 54.808 54.840 0.163 0.000 0.859 250 L CB 1.167 43.431 42.059 0.342 0.000 1.224 250 L HN 0.639 nan 8.230 nan 0.000 0.429 251 R N 2.374 122.937 120.500 0.104 0.000 2.449 251 R HA 0.293 4.634 4.340 0.000 0.000 0.296 251 R C 0.501 176.882 176.300 0.136 0.000 1.047 251 R CA 0.257 56.413 56.100 0.094 0.000 1.018 251 R CB 0.647 30.975 30.300 0.046 0.000 0.962 251 R HN 0.542 nan 8.270 nan 0.000 0.428 252 V N 2.493 122.462 119.914 0.093 0.000 3.382 252 V HA 0.306 4.426 4.120 0.000 0.000 0.296 252 V C -0.192 175.923 176.094 0.035 0.000 1.529 252 V CA -0.350 61.988 62.300 0.063 0.000 1.048 252 V CB 0.084 31.930 31.823 0.038 0.000 0.878 252 V HN 0.476 nan 8.190 nan 0.000 0.442 253 L N 3.128 124.371 121.223 0.034 0.000 2.346 253 L HA 0.597 4.937 4.340 0.000 0.000 0.276 253 L C 0.182 177.059 176.870 0.011 0.000 1.006 253 L CA -0.647 54.199 54.840 0.011 0.000 0.817 253 L CB 1.918 43.971 42.059 -0.009 0.000 1.272 253 L HN 0.389 nan 8.230 nan 0.000 0.421 254 N N 0.523 119.225 118.700 0.003 0.000 2.328 254 N HA 0.032 4.772 4.740 0.000 0.000 0.277 254 N C 0.804 176.313 175.510 -0.000 0.000 1.286 254 N CA -0.456 52.596 53.050 0.005 0.000 0.949 254 N CB 0.017 38.506 38.487 0.004 0.000 1.136 254 N HN 0.587 nan 8.380 nan 0.000 0.550 255 c N -1.373 117.229 118.600 0.002 0.000 2.422 255 c HA 0.013 4.583 4.570 0.000 0.000 0.286 255 c C 2.055 176.143 174.090 -0.004 0.000 1.412 255 c CA 0.365 56.695 56.329 0.003 0.000 1.786 255 c CB -1.151 41.361 42.510 0.004 0.000 1.835 255 c HN 0.572 nan 8.230 nan 0.000 0.533 256 Q N 0.008 119.802 119.800 -0.010 0.000 2.425 256 Q HA 0.170 4.510 4.340 0.000 0.000 0.204 256 Q C 1.688 177.664 176.000 -0.040 0.000 0.933 256 Q CA 0.963 56.757 55.803 -0.016 0.000 0.939 256 Q CB -0.326 28.407 28.738 -0.009 0.000 1.044 256 Q HN 0.710 nan 8.270 nan 0.000 0.513 257 G N 1.736 110.504 108.800 -0.053 0.000 2.149 257 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 257 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 257 G C -0.078 174.775 174.900 -0.079 0.000 1.018 257 G CA 0.495 45.529 45.100 -0.110 0.000 0.728 257 G HN 0.276 nan 8.290 nan 0.000 0.508 258 K N 0.040 120.418 120.400 -0.037 0.000 2.221 258 K HA 0.686 5.006 4.320 0.000 0.000 0.258 258 K C 0.654 177.249 176.600 -0.009 0.000 0.944 258 K CA -0.017 56.259 56.287 -0.017 0.000 0.823 258 K CB 1.196 33.692 32.500 -0.007 0.000 1.113 258 K HN 0.437 nan 8.250 nan 0.000 0.431 259 G N 0.602 109.399 108.800 -0.004 0.000 3.086 259 G HA2 0.538 4.498 3.960 0.000 0.000 0.282 259 G HA3 0.538 4.498 3.960 0.000 0.000 0.282 259 G C -1.046 173.852 174.900 -0.004 0.000 1.343 259 G CA -0.621 44.478 45.100 -0.002 0.000 0.895 259 G HN 0.614 nan 8.290 nan 0.000 0.557 260 T N -3.191 111.357 114.554 -0.010 0.000 2.916 260 T HA 0.509 4.859 4.350 0.000 0.000 0.292 260 T C 0.945 175.630 174.700 -0.025 0.000 1.064 260 T CA -0.272 61.818 62.100 -0.017 0.000 1.011 260 T CB 1.550 70.406 68.868 -0.019 0.000 1.152 260 T HN 0.363 nan 8.240 nan 0.000 0.510 261 V N 1.649 121.544 119.914 -0.032 0.000 2.295 261 V HA -0.177 3.943 4.120 0.000 0.000 0.246 261 V C 3.127 179.190 176.094 -0.052 0.000 1.049 261 V CA 2.671 64.945 62.300 -0.044 0.000 1.024 261 V CB -1.161 30.630 31.823 -0.054 0.000 0.648 261 V HN 1.104 nan 8.190 nan 0.000 0.447 262 S N 0.997 116.668 115.700 -0.050 0.000 2.370 262 S HA -0.171 4.299 4.470 0.000 0.000 0.226 262 S C 2.116 176.672 174.600 -0.073 0.000 1.033 262 S CA 1.674 59.840 58.200 -0.056 0.000 1.011 262 S CB -1.195 61.978 63.200 -0.045 0.000 0.852 262 S HN 0.561 nan 8.310 nan 0.000 0.457 263 G N 1.251 110.012 108.800 -0.064 0.000 2.418 263 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 263 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 263 G C 1.491 176.328 174.900 -0.105 0.000 1.158 263 G CA 1.372 46.424 45.100 -0.079 0.000 0.771 263 G HN 0.569 nan 8.290 nan 0.000 0.545 264 T N 1.523 116.034 114.554 -0.072 0.000 2.777 264 T HA -0.028 4.323 4.350 0.000 0.000 0.266 264 T C 2.435 177.079 174.700 -0.093 0.000 1.040 264 T CA 0.879 62.939 62.100 -0.066 0.000 1.141 264 T CB -0.202 68.644 68.868 -0.037 0.000 0.868 264 T HN 0.166 nan 8.240 nan 0.000 0.444 265 L N 0.323 121.489 121.223 -0.094 0.000 2.042 265 L HA -0.070 4.271 4.340 0.000 0.000 0.210 265 L C 2.460 179.248 176.870 -0.136 0.000 1.076 265 L CA 1.232 56.014 54.840 -0.097 0.000 0.749 265 L CB -0.682 41.328 42.059 -0.082 0.000 0.893 265 L HN 0.255 nan 8.230 nan 0.000 0.432 266 I N -0.108 120.345 120.570 -0.195 0.000 2.208 266 I HA -0.239 3.931 4.170 0.000 0.000 0.245 266 I C 2.648 178.489 176.117 -0.459 0.000 1.097 266 I CA 1.520 62.630 61.300 -0.315 0.000 1.363 266 I CB -0.882 36.887 38.000 -0.385 0.000 1.051 266 I HN 0.292 nan 8.210 nan 0.000 0.413 267 G N 1.123 109.656 108.800 -0.445 0.000 2.480 267 G HA2 -0.216 3.745 3.960 0.000 0.000 0.216 267 G HA3 -0.216 3.745 3.960 0.000 0.000 0.216 267 G C 1.673 176.531 174.900 -0.068 0.000 1.200 267 G CA 0.624 45.552 45.100 -0.287 0.000 0.782 267 G HN 0.278 nan 8.290 nan 0.000 0.554 268 L N 0.274 121.450 121.223 -0.079 0.000 2.081 268 L HA -0.134 4.206 4.340 0.000 0.000 0.212 268 L C 2.784 179.618 176.870 -0.060 0.000 1.080 268 L CA 1.617 56.417 54.840 -0.066 0.000 0.754 268 L CB -0.431 41.589 42.059 -0.066 0.000 0.893 268 L HN 0.357 nan 8.230 nan 0.000 0.433 269 E N 0.164 120.329 120.200 -0.058 0.000 2.077 269 E HA -0.276 4.074 4.350 0.000 0.000 0.193 269 E C 2.172 178.779 176.600 0.012 0.000 0.989 269 E CA 1.397 57.774 56.400 -0.037 0.000 0.800 269 E CB -0.102 29.570 29.700 -0.046 0.000 0.746 269 E HN 0.433 nan 8.360 nan 0.000 0.452 270 F N 1.209 121.112 119.950 -0.079 0.000 2.171 270 F HA -0.134 4.393 4.527 0.000 0.000 0.300 270 F C 1.992 177.777 175.800 -0.025 0.000 1.090 270 F CA 1.209 59.228 58.000 0.031 0.000 1.293 270 F CB -0.047 39.092 39.000 0.232 0.000 1.013 270 F HN -0.015 nan 8.300 nan 0.000 0.486 271 I N -0.102 120.447 120.570 -0.035 0.000 2.179 271 I HA -0.304 3.866 4.170 0.000 0.000 0.242 271 I C 2.533 178.497 176.117 -0.255 0.000 1.088 271 I CA 1.324 62.433 61.300 -0.318 0.000 1.357 271 I CB -0.504 37.219 38.000 -0.462 0.000 1.051 271 I HN 0.056 nan 8.210 nan 0.000 0.409 272 R N 1.782 122.181 120.500 -0.169 0.000 2.083 272 R HA -0.221 4.119 4.340 0.000 0.000 0.237 272 R C 2.161 178.376 176.300 -0.143 0.000 1.137 272 R CA 1.894 57.916 56.100 -0.130 0.000 0.951 272 R CB -0.503 29.743 30.300 -0.090 0.000 0.851 272 R HN 0.282 nan 8.270 nan 0.000 0.434 273 K N -0.550 119.742 120.400 -0.180 0.000 2.002 273 K HA -0.074 4.247 4.320 0.000 0.000 0.209 273 K C 2.038 178.495 176.600 -0.238 0.000 1.048 273 K CA 1.875 58.043 56.287 -0.198 0.000 0.930 273 K CB -0.268 32.102 32.500 -0.217 0.000 0.714 273 K HN 0.142 nan 8.250 nan 0.000 0.438 274 S N 0.937 116.416 115.700 -0.369 0.000 2.374 274 S HA -0.263 4.207 4.470 0.000 0.000 0.227 274 S C 1.929 176.460 174.600 -0.116 0.000 1.037 274 S CA 1.738 59.776 58.200 -0.270 0.000 1.024 274 S CB -0.331 62.726 63.200 -0.237 0.000 0.861 274 S HN 0.459 nan 8.310 nan 0.000 0.456 275 Q N 0.458 120.193 119.800 -0.109 0.000 2.096 275 Q HA -0.118 4.223 4.340 0.000 0.000 0.204 275 Q C 2.069 178.039 176.000 -0.050 0.000 0.982 275 Q CA 1.299 57.067 55.803 -0.058 0.000 0.850 275 Q CB -0.183 28.514 28.738 -0.068 0.000 0.901 275 Q HN 0.512 nan 8.270 nan 0.000 0.422 276 L N -0.409 120.774 121.223 -0.066 0.000 2.044 276 L HA -0.125 4.215 4.340 0.000 0.000 0.205 276 L C 2.285 179.129 176.870 -0.044 0.000 1.075 276 L CA 0.736 55.546 54.840 -0.050 0.000 0.747 276 L CB -0.211 41.816 42.059 -0.053 0.000 0.903 276 L HN 0.122 nan 8.230 nan 0.000 0.435 277 V N -2.063 117.817 119.914 -0.058 0.000 3.052 277 V HA -0.019 4.101 4.120 0.000 0.000 0.254 277 V C 0.874 176.950 176.094 -0.030 0.000 1.100 277 V CA 0.839 63.112 62.300 -0.045 0.000 1.112 277 V CB -0.181 31.608 31.823 -0.057 0.000 0.738 277 V HN 0.415 nan 8.190 nan 0.000 0.469 278 Q N 0.596 120.378 119.800 -0.029 0.000 3.394 278 Q HA 0.257 4.598 4.340 0.000 0.000 0.285 278 Q C -2.733 173.270 176.000 0.005 0.000 0.866 278 Q CA -1.091 54.708 55.803 -0.007 0.000 0.844 278 Q CB 1.805 30.544 28.738 0.001 0.000 1.472 278 Q HN 0.391 nan 8.270 nan 0.000 0.401 279 P HA 0.070 nan 4.420 nan 0.000 0.280 279 P C 0.863 178.171 177.300 0.013 0.000 1.386 279 P CA -0.034 63.072 63.100 0.008 0.000 0.899 279 P CB 0.798 32.497 31.700 -0.001 0.000 1.098 280 V N 1.080 121.007 119.914 0.023 0.000 3.565 280 V HA 0.598 4.718 4.120 0.000 0.000 0.260 280 V C 0.748 176.855 176.094 0.021 0.000 1.231 280 V CA 0.848 63.160 62.300 0.020 0.000 1.100 280 V CB -0.346 31.490 31.823 0.021 0.000 0.807 280 V HN 0.605 nan 8.190 nan 0.000 0.454 281 G N -0.285 108.531 108.800 0.026 0.000 2.323 281 G HA2 0.399 4.359 3.960 0.000 0.000 0.291 281 G HA3 0.399 4.359 3.960 0.000 0.000 0.291 281 G C -3.393 171.526 174.900 0.032 0.000 1.278 281 G CA -0.442 44.673 45.100 0.026 0.000 0.860 281 G HN 0.125 nan 8.290 nan 0.000 0.504 282 P HA 0.473 nan 4.420 nan 0.000 0.267 282 P C -0.797 176.536 177.300 0.054 0.000 1.200 282 P CA -0.087 63.032 63.100 0.033 0.000 0.772 282 P CB 0.692 32.408 31.700 0.027 0.000 0.855 283 L N 3.539 124.798 121.223 0.060 0.000 2.356 283 L HA 0.400 4.740 4.340 0.000 0.000 0.277 283 L C -0.869 176.055 176.870 0.090 0.000 0.996 283 L CA -0.398 54.504 54.840 0.103 0.000 0.822 283 L CB 2.084 44.200 42.059 0.096 0.000 1.256 283 L HN 0.061 nan 8.230 nan 0.000 0.413 284 V N 5.003 124.990 119.914 0.122 0.000 2.448 284 V HA 0.539 4.659 4.120 0.000 0.000 0.295 284 V C -0.518 175.663 176.094 0.146 0.000 1.025 284 V CA -0.768 61.589 62.300 0.095 0.000 0.859 284 V CB 2.028 33.889 31.823 0.062 0.000 0.988 284 V HN 0.398 nan 8.190 nan 0.000 0.431 285 V N 6.204 126.181 119.914 0.104 0.000 2.347 285 V HA 0.422 4.543 4.120 0.000 0.000 0.280 285 V C -0.325 175.820 176.094 0.085 0.000 1.021 285 V CA -0.577 61.795 62.300 0.119 0.000 0.847 285 V CB 1.561 33.413 31.823 0.049 0.000 0.990 285 V HN 0.658 nan 8.190 nan 0.000 0.444 286 L N 7.181 128.464 121.223 0.099 0.000 2.257 286 L HA 0.555 4.895 4.340 0.000 0.000 0.290 286 L C -0.533 176.380 176.870 0.072 0.000 1.044 286 L CA 0.189 55.070 54.840 0.068 0.000 0.810 286 L CB 0.884 42.975 42.059 0.053 0.000 1.193 286 L HN 0.579 nan 8.230 nan 0.000 0.425 287 L N 8.426 129.684 121.223 0.057 0.000 2.426 287 L HA 0.434 4.775 4.340 0.000 0.000 0.255 287 L C -1.899 175.007 176.870 0.061 0.000 1.080 287 L CA -1.185 53.689 54.840 0.057 0.000 0.960 287 L CB 1.021 43.105 42.059 0.041 0.000 1.326 287 L HN 0.516 nan 8.230 nan 0.000 0.441 288 P HA 0.190 nan 4.420 nan 0.000 0.214 288 P C -1.002 176.365 177.300 0.112 0.000 1.807 288 P CA -0.141 63.022 63.100 0.104 0.000 0.921 288 P CB -0.051 31.734 31.700 0.141 0.000 1.835 289 L N -2.924 118.341 121.223 0.071 0.000 2.403 289 L HA 1.042 5.382 4.340 0.000 0.000 0.253 289 L C -1.119 175.790 176.870 0.066 0.000 1.045 289 L CA -1.409 53.464 54.840 0.055 0.000 0.845 289 L CB 1.403 43.487 42.059 0.041 0.000 1.447 289 L HN -0.097 nan 8.230 nan 0.000 0.411 290 A N -0.855 122.020 122.820 0.090 0.000 2.604 290 A HA 0.993 5.313 4.320 0.000 0.000 0.295 290 A C -0.581 177.094 177.584 0.152 0.000 1.067 290 A CA 0.102 52.221 52.037 0.136 0.000 0.683 290 A CB 1.369 20.474 19.000 0.175 0.000 1.281 290 A HN 1.460 nan 8.150 nan 0.000 0.407 291 G N -0.626 108.266 108.800 0.154 0.000 2.870 291 G HA2 0.712 4.673 3.960 0.000 0.000 0.299 291 G HA3 0.712 4.673 3.960 0.000 0.000 0.299 291 G C 0.203 175.183 174.900 0.133 0.000 1.324 291 G CA 0.064 45.233 45.100 0.115 0.000 0.808 291 G HN 1.527 nan 8.290 nan 0.000 0.535 292 G N -1.544 107.262 108.800 0.009 0.000 2.664 292 G HA2 0.386 4.346 3.960 0.000 0.000 0.242 292 G HA3 0.386 4.346 3.960 0.000 0.000 0.242 292 G C -0.230 174.650 174.900 -0.034 0.000 1.225 292 G CA -0.185 44.865 45.100 -0.083 0.000 0.849 292 G HN 0.829 nan 8.290 nan 0.000 0.581 293 Y N 0.829 121.037 120.300 -0.153 0.000 2.721 293 Y HA 0.305 4.854 4.550 -0.000 0.000 0.329 293 Y C 0.578 176.445 175.900 -0.057 0.000 1.211 293 Y CA 0.537 58.586 58.100 -0.086 0.000 1.512 293 Y CB 0.502 38.901 38.460 -0.100 0.000 1.249 293 Y HN 0.433 nan 8.280 nan 0.000 0.549 294 S N 6.753 121.980 115.700 -0.788 0.000 2.647 294 S HA 0.320 4.790 4.470 0.000 0.000 0.300 294 S C 0.729 174.885 174.600 -0.740 0.000 1.129 294 S CA -0.859 56.991 58.200 -0.584 0.000 1.029 294 S CB 1.182 64.218 63.200 -0.274 0.000 1.007 294 S HN 0.994 nan 8.310 nan 0.000 0.484 295 R N 3.526 123.707 120.500 -0.532 0.000 2.073 295 R HA -0.045 4.296 4.340 0.000 0.000 0.234 295 R C 1.859 178.047 176.300 -0.186 0.000 1.134 295 R CA 2.088 58.009 56.100 -0.298 0.000 0.952 295 R CB -0.638 29.612 30.300 -0.083 0.000 0.850 295 R HN 0.595 nan 8.270 nan 0.000 0.433 296 V N 0.854 120.678 119.914 -0.150 0.000 2.427 296 V HA -0.166 3.955 4.120 0.000 0.000 0.248 296 V C 2.105 178.138 176.094 -0.102 0.000 1.051 296 V CA 1.580 63.820 62.300 -0.100 0.000 1.048 296 V CB -0.230 31.547 31.823 -0.078 0.000 0.666 296 V HN 0.403 nan 8.190 nan 0.000 0.456 297 L N 0.808 121.953 121.223 -0.129 0.000 2.093 297 L HA -0.140 4.200 4.340 0.000 0.000 0.208 297 L C 2.146 178.961 176.870 -0.093 0.000 1.085 297 L CA 2.222 57.000 54.840 -0.104 0.000 0.755 297 L CB -1.136 40.859 42.059 -0.107 0.000 0.904 297 L HN 0.417 nan 8.230 nan 0.000 0.435 298 N N -0.859 117.764 118.700 -0.128 0.000 2.188 298 N HA -0.139 4.601 4.740 0.000 0.000 0.184 298 N C 1.767 177.252 175.510 -0.041 0.000 1.018 298 N CA 0.953 53.958 53.050 -0.075 0.000 0.858 298 N CB -0.052 38.387 38.487 -0.080 0.000 0.989 298 N HN 0.476 nan 8.380 nan 0.000 0.426 299 A N 1.470 124.259 122.820 -0.051 0.000 1.902 299 A HA -0.022 4.298 4.320 0.000 0.000 0.217 299 A C 2.363 179.928 177.584 -0.032 0.000 1.181 299 A CA 1.642 53.660 52.037 -0.031 0.000 0.623 299 A CB -0.703 18.278 19.000 -0.033 0.000 0.818 299 A HN 0.335 nan 8.150 nan 0.000 0.443 300 A N -0.943 121.852 122.820 -0.043 0.000 1.902 300 A HA -0.184 4.137 4.320 0.000 0.000 0.217 300 A C 2.310 179.873 177.584 -0.036 0.000 1.181 300 A CA 1.743 53.755 52.037 -0.042 0.000 0.623 300 A CB -1.272 17.697 19.000 -0.051 0.000 0.818 300 A HN 0.606 nan 8.150 nan 0.000 0.443 301 C N -1.126 118.155 119.300 -0.031 0.000 2.446 301 C HA -0.108 4.352 4.460 0.000 0.000 0.277 301 C C 2.838 177.819 174.990 -0.016 0.000 1.275 301 C CA 1.208 60.213 59.018 -0.022 0.000 1.727 301 C CB -1.225 26.507 27.740 -0.013 0.000 2.010 301 C HN 0.772 nan 8.230 nan 0.000 0.486 302 Q N 0.560 120.353 119.800 -0.011 0.000 2.096 302 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 302 Q C 2.478 178.470 176.000 -0.012 0.000 0.982 302 Q CA 1.434 57.234 55.803 -0.006 0.000 0.850 302 Q CB -0.140 28.599 28.738 0.001 0.000 0.901 302 Q HN 0.555 nan 8.270 nan 0.000 0.422 303 R N 0.114 120.603 120.500 -0.018 0.000 2.091 303 R HA -0.141 4.200 4.340 0.000 0.000 0.238 303 R C 2.313 178.597 176.300 -0.026 0.000 1.136 303 R CA 0.828 56.915 56.100 -0.022 0.000 0.959 303 R CB -0.795 29.489 30.300 -0.026 0.000 0.856 303 R HN 0.286 nan 8.270 nan 0.000 0.437 304 L N 0.688 121.893 121.223 -0.031 0.000 2.056 304 L HA -0.044 4.296 4.340 0.000 0.000 0.207 304 L C 2.376 179.229 176.870 -0.029 0.000 1.078 304 L CA 1.798 56.616 54.840 -0.038 0.000 0.749 304 L CB -0.932 41.100 42.059 -0.046 0.000 0.901 304 L HN 0.139 nan 8.230 nan 0.000 0.433 305 A N -1.004 121.803 122.820 -0.020 0.000 1.933 305 A HA -0.189 4.132 4.320 0.000 0.000 0.218 305 A C 2.272 179.848 177.584 -0.014 0.000 1.175 305 A CA 1.222 53.251 52.037 -0.014 0.000 0.628 305 A CB -0.405 18.590 19.000 -0.007 0.000 0.814 305 A HN 0.301 nan 8.150 nan 0.000 0.444 306 R N -0.141 120.351 120.500 -0.014 0.000 2.120 306 R HA -0.043 4.297 4.340 0.000 0.000 0.234 306 R C 2.073 178.364 176.300 -0.016 0.000 1.123 306 R CA 1.296 57.389 56.100 -0.013 0.000 0.975 306 R CB -1.348 28.945 30.300 -0.012 0.000 0.866 306 R HN 0.514 nan 8.270 nan 0.000 0.446 307 A N -0.281 122.527 122.820 -0.021 0.000 2.235 307 A HA 0.252 4.572 4.320 0.000 0.000 0.208 307 A C 1.298 178.870 177.584 -0.021 0.000 1.172 307 A CA 1.004 53.027 52.037 -0.023 0.000 0.786 307 A CB -0.220 18.761 19.000 -0.032 0.000 0.804 307 A HN 0.424 nan 8.150 nan 0.000 0.479 308 G N -1.866 106.923 108.800 -0.018 0.000 2.141 308 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 308 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 308 G C 0.098 174.991 174.900 -0.012 0.000 0.984 308 G CA 0.029 45.120 45.100 -0.015 0.000 0.660 308 G HN 0.759 nan 8.290 nan 0.000 0.525 309 V N 0.843 120.748 119.914 -0.015 0.000 2.546 309 V HA 0.514 4.634 4.120 0.000 0.000 0.284 309 V C 0.928 177.019 176.094 -0.004 0.000 1.050 309 V CA -0.634 61.660 62.300 -0.010 0.000 0.981 309 V CB 1.851 33.657 31.823 -0.027 0.000 0.990 309 V HN 0.213 nan 8.190 nan 0.000 0.474 310 V N 6.487 126.406 119.914 0.007 0.000 2.364 310 V HA 0.349 4.469 4.120 0.000 0.000 0.272 310 V C -0.184 175.920 176.094 0.016 0.000 1.036 310 V CA -0.307 61.998 62.300 0.009 0.000 0.880 310 V CB 1.096 32.926 31.823 0.011 0.000 0.991 310 V HN 0.564 nan 8.190 nan 0.000 0.460 311 L N 6.290 127.520 121.223 0.011 0.000 2.296 311 L HA 0.621 4.962 4.340 0.000 0.000 0.286 311 L C -0.298 176.582 176.870 0.016 0.000 1.023 311 L CA -0.086 54.763 54.840 0.015 0.000 0.812 311 L CB 1.966 44.029 42.059 0.007 0.000 1.223 311 L HN 0.381 nan 8.230 nan 0.000 0.421 312 V N 1.815 121.743 119.914 0.023 0.000 2.487 312 V HA 0.687 4.807 4.120 0.000 0.000 0.298 312 V C -0.071 176.036 176.094 0.021 0.000 1.028 312 V CA -0.468 61.843 62.300 0.018 0.000 0.860 312 V CB 1.803 33.638 31.823 0.019 0.000 0.991 312 V HN 0.777 nan 8.190 nan 0.000 0.427 313 T N 2.984 117.546 114.554 0.013 0.000 2.906 313 T HA 0.753 5.103 4.350 0.000 0.000 0.295 313 T C -0.180 174.522 174.700 0.004 0.000 1.075 313 T CA -0.000 62.110 62.100 0.017 0.000 1.005 313 T CB 1.696 70.577 68.868 0.021 0.000 1.136 313 T HN 1.059 nan 8.240 nan 0.000 0.498 314 A N 1.815 124.642 122.820 0.012 0.000 2.440 314 A HA 0.616 4.936 4.320 0.000 0.000 0.251 314 A C 1.551 179.119 177.584 -0.027 0.000 1.089 314 A CA 0.271 52.305 52.037 -0.005 0.000 0.779 314 A CB -0.111 18.897 19.000 0.013 0.000 1.022 314 A HN 1.171 nan 8.150 nan 0.000 0.492 315 A N 2.088 124.868 122.820 -0.067 0.000 2.015 315 A HA 0.447 4.767 4.320 0.000 0.000 0.219 315 A C 1.466 178.989 177.584 -0.102 0.000 1.163 315 A CA 1.542 53.525 52.037 -0.089 0.000 0.646 315 A CB -0.864 18.046 19.000 -0.152 0.000 0.806 315 A HN 2.838 nan 8.150 nan 0.000 0.448 316 G N -1.470 107.262 108.800 -0.114 0.000 2.617 316 G HA2 -0.002 3.959 3.960 0.000 0.000 0.686 316 G HA3 -0.002 3.959 3.960 0.000 0.000 0.686 316 G C -0.802 173.914 174.900 -0.306 0.000 1.214 316 G CA -0.277 44.716 45.100 -0.178 0.000 0.796 316 G HN 0.228 nan 8.290 nan 0.000 0.654 317 N N 0.333 118.605 118.700 -0.714 0.000 2.671 317 N HA 0.382 5.122 4.740 0.000 0.000 0.303 317 N C 0.200 175.257 175.510 -0.754 0.000 1.351 317 N CA -0.180 52.492 53.050 -0.629 0.000 0.991 317 N CB -0.078 38.086 38.487 -0.539 0.000 1.307 317 N HN 0.399 nan 8.380 nan 0.000 0.512 318 F N -0.424 119.450 119.950 -0.127 0.000 2.688 318 F HA 0.325 4.848 4.527 -0.006 0.000 0.310 318 F C 1.181 176.974 175.800 -0.012 0.000 1.098 318 F CA -0.575 57.378 58.000 -0.078 0.000 1.228 318 F CB 0.311 39.226 39.000 -0.143 0.000 1.042 318 F HN -0.044 nan 8.300 nan 0.000 0.557 319 R N 1.696 122.274 120.500 0.130 0.000 3.405 319 R HA -0.245 4.095 4.340 0.000 0.000 0.258 319 R C -0.922 175.405 176.300 0.045 0.000 1.030 319 R CA 0.675 56.899 56.100 0.207 0.000 0.691 319 R CB -1.389 29.056 30.300 0.242 0.000 1.093 319 R HN 0.360 nan 8.270 nan 0.000 0.448 320 D N -1.093 119.134 120.400 -0.289 0.000 2.585 320 D HA 0.177 4.818 4.640 0.000 0.000 0.254 320 D C -1.228 174.663 176.300 -0.681 0.000 1.067 320 D CA -0.664 53.197 54.000 -0.231 0.000 1.090 320 D CB 1.206 42.122 40.800 0.194 0.000 1.408 320 D HN 0.148 nan 8.370 nan 0.000 0.554 321 D N 0.353 120.668 120.400 -0.142 0.000 2.346 321 D HA 0.193 4.834 4.640 0.000 0.000 0.260 321 D C 0.699 177.069 176.300 0.115 0.000 1.252 321 D CA -0.063 53.934 54.000 -0.005 0.000 0.895 321 D CB 1.242 42.135 40.800 0.155 0.000 1.097 321 D HN 0.401 nan 8.370 nan 0.000 0.489 322 A N 3.706 126.560 122.820 0.057 0.000 2.032 322 A HA -0.211 4.109 4.320 0.000 0.000 0.221 322 A C 2.396 180.119 177.584 0.232 0.000 1.165 322 A CA 1.042 53.185 52.037 0.176 0.000 0.645 322 A CB -0.613 18.406 19.000 0.033 0.000 0.807 322 A HN 0.798 nan 8.150 nan 0.000 0.453 323 c N -0.812 117.865 118.600 0.129 0.000 2.409 323 c HA -0.033 4.537 4.570 0.000 0.000 0.288 323 c C 2.041 176.153 174.090 0.037 0.000 1.395 323 c CA 0.785 57.164 56.329 0.084 0.000 1.792 323 c CB -1.585 40.953 42.510 0.046 0.000 1.847 323 c HN 0.598 nan 8.230 nan 0.000 0.534 324 L N -1.501 119.708 121.223 -0.022 0.000 2.611 324 L HA 0.180 4.521 4.340 0.000 0.000 0.229 324 L C -0.289 176.288 176.870 -0.488 0.000 1.137 324 L CA 0.327 54.999 54.840 -0.281 0.000 0.901 324 L CB -0.357 41.440 42.059 -0.437 0.000 1.098 324 L HN 0.367 nan 8.230 nan 0.000 0.456 325 Y N -1.834 118.508 120.300 0.070 0.000 2.545 325 Y HA 0.488 5.036 4.550 -0.003 0.000 0.348 325 Y C 0.163 176.106 175.900 0.072 0.000 1.002 325 Y CA -0.838 57.291 58.100 0.049 0.000 1.039 325 Y CB 2.021 40.497 38.460 0.026 0.000 1.271 325 Y HN -0.275 nan 8.280 nan 0.000 0.467 326 S N 1.961 117.770 115.700 0.181 0.000 2.513 326 S HA 0.351 4.822 4.470 0.000 0.000 0.299 326 S C -2.357 172.288 174.600 0.076 0.000 1.087 326 S CA -1.371 56.875 58.200 0.077 0.000 1.012 326 S CB 1.893 65.058 63.200 -0.058 0.000 1.044 326 S HN 0.420 nan 8.310 nan 0.000 0.485 327 P HA 0.167 nan 4.420 nan 0.000 0.245 327 P C 1.010 178.347 177.300 0.061 0.000 1.212 327 P CA 0.140 63.262 63.100 0.036 0.000 0.774 327 P CB -0.062 31.649 31.700 0.020 0.000 0.999 328 A N 1.024 123.897 122.820 0.088 0.000 1.958 328 A HA -0.253 4.067 4.320 0.000 0.000 0.221 328 A C 2.252 179.890 177.584 0.090 0.000 1.178 328 A CA 2.549 54.634 52.037 0.081 0.000 0.642 328 A CB -1.545 17.514 19.000 0.098 0.000 0.816 328 A HN 0.395 nan 8.150 nan 0.000 0.453 329 S N -0.674 115.106 115.700 0.132 0.000 2.527 329 S HA 0.466 4.936 4.470 0.000 0.000 0.222 329 S C 0.947 175.622 174.600 0.124 0.000 0.985 329 S CA 0.337 58.623 58.200 0.144 0.000 0.921 329 S CB -0.543 62.792 63.200 0.226 0.000 0.772 329 S HN 0.999 nan 8.310 nan 0.000 0.529 330 A N 3.293 126.169 122.820 0.094 0.000 2.476 330 A HA 0.459 4.779 4.320 0.000 0.000 0.275 330 A C -1.142 176.475 177.584 0.054 0.000 1.133 330 A CA -1.321 50.758 52.037 0.070 0.000 0.797 330 A CB -0.003 19.020 19.000 0.038 0.000 1.081 330 A HN 0.260 nan 8.150 nan 0.000 0.510 331 P HA -0.122 nan 4.420 nan 0.000 0.219 331 P C 0.513 177.833 177.300 0.033 0.000 1.146 331 P CA 1.231 64.360 63.100 0.047 0.000 0.808 331 P CB 0.233 31.964 31.700 0.051 0.000 0.779 332 E N -0.888 119.328 120.200 0.027 0.000 2.476 332 E HA 0.045 4.395 4.350 0.000 0.000 0.191 332 E C 0.564 177.171 176.600 0.012 0.000 1.064 332 E CA -0.033 56.377 56.400 0.017 0.000 0.866 332 E CB -0.337 29.370 29.700 0.012 0.000 0.952 332 E HN 0.201 nan 8.360 nan 0.000 0.492 333 V N -1.920 118.003 119.914 0.016 0.000 2.769 333 V HA 0.492 4.612 4.120 0.000 0.000 0.312 333 V C -0.011 176.089 176.094 0.009 0.000 1.058 333 V CA -1.217 61.090 62.300 0.012 0.000 0.952 333 V CB 1.677 33.508 31.823 0.013 0.000 1.019 333 V HN -0.045 nan 8.190 nan 0.000 0.445 334 I N 2.803 123.376 120.570 0.005 0.000 2.322 334 I HA 0.323 4.493 4.170 0.000 0.000 0.292 334 I C 0.319 176.428 176.117 -0.014 0.000 1.060 334 I CA 0.324 61.622 61.300 -0.002 0.000 1.309 334 I CB 1.143 39.144 38.000 0.002 0.000 1.415 334 I HN 0.720 nan 8.210 nan 0.000 0.492 335 T N 6.305 120.840 114.554 -0.031 0.000 2.749 335 T HA 0.438 4.788 4.350 0.000 0.000 0.287 335 T C -0.124 174.504 174.700 -0.119 0.000 0.970 335 T CA -0.422 61.644 62.100 -0.056 0.000 0.980 335 T CB 1.230 70.071 68.868 -0.046 0.000 0.924 335 T HN 0.175 nan 8.240 nan 0.000 0.456 336 V N 3.233 123.074 119.914 -0.123 0.000 2.409 336 V HA 0.689 4.810 4.120 0.000 0.000 0.291 336 V C 0.789 176.747 176.094 -0.226 0.000 1.020 336 V CA -0.872 61.328 62.300 -0.168 0.000 0.848 336 V CB 1.594 33.377 31.823 -0.068 0.000 0.990 336 V HN 0.987 nan 8.190 nan 0.000 0.430 337 G N 2.870 111.383 108.800 -0.478 0.000 2.502 337 G HA2 0.683 4.643 3.960 0.000 0.000 0.305 337 G HA3 0.683 4.643 3.960 0.000 0.000 0.305 337 G C -0.379 174.559 174.900 0.062 0.000 1.190 337 G CA -0.262 44.601 45.100 -0.394 0.000 0.933 337 G HN 1.082 nan 8.290 nan 0.000 0.503 338 A N 0.360 123.332 122.820 0.253 0.000 2.304 338 A HA 0.789 5.110 4.320 0.000 0.000 0.323 338 A C 0.367 178.065 177.584 0.189 0.000 1.195 338 A CA -0.374 51.778 52.037 0.192 0.000 0.826 338 A CB 0.847 19.899 19.000 0.086 0.000 1.184 338 A HN 1.108 nan 8.150 nan 0.000 0.496 339 T N 0.289 114.920 114.554 0.128 0.000 2.912 339 T HA 0.628 4.979 4.350 0.000 0.000 0.288 339 T C -0.006 174.732 174.700 0.063 0.000 1.030 339 T CA -0.888 61.211 62.100 -0.002 0.000 1.020 339 T CB 1.332 70.184 68.868 -0.027 0.000 1.056 339 T HN 0.779 nan 8.240 nan 0.000 0.480 340 N N 0.432 119.094 118.700 -0.064 0.000 2.566 340 N HA 0.540 5.280 4.740 0.000 0.000 0.299 340 N C 1.441 176.707 175.510 -0.408 0.000 1.277 340 N CA -0.520 52.451 53.050 -0.131 0.000 0.965 340 N CB -0.061 38.306 38.487 -0.201 0.000 1.142 340 N HN 0.687 nan 8.380 nan 0.000 0.596 341 A N -1.431 120.817 122.820 -0.952 0.000 2.125 341 A HA -0.127 4.193 4.320 0.000 0.000 0.219 341 A C 1.266 178.518 177.584 -0.553 0.000 1.156 341 A CA 1.236 52.459 52.037 -1.356 0.000 0.671 341 A CB -0.681 17.456 19.000 -1.439 0.000 0.794 341 A HN 0.658 nan 8.150 nan 0.000 0.459 342 Q N -0.089 119.490 119.800 -0.369 0.000 2.222 342 Q HA 0.151 4.491 4.340 0.000 0.000 0.206 342 Q C -0.472 175.423 176.000 -0.174 0.000 0.877 342 Q CA 0.189 55.857 55.803 -0.225 0.000 0.958 342 Q CB 0.224 28.845 28.738 -0.195 0.000 1.075 342 Q HN 0.503 nan 8.270 nan 0.000 0.483 343 D N 0.120 120.426 120.400 -0.157 0.000 2.911 343 D HA -0.161 4.479 4.640 0.000 0.000 0.227 343 D C -0.555 175.623 176.300 -0.203 0.000 1.164 343 D CA 0.881 54.810 54.000 -0.117 0.000 0.782 343 D CB -0.335 40.421 40.800 -0.072 0.000 1.094 343 D HN 0.266 nan 8.370 nan 0.000 0.425 344 Q N -0.674 118.968 119.800 -0.262 0.000 2.257 344 Q HA 0.495 4.836 4.340 0.000 0.000 0.262 344 Q C -2.376 173.302 176.000 -0.536 0.000 0.997 344 Q CA -1.990 53.575 55.803 -0.396 0.000 0.873 344 Q CB 0.979 29.514 28.738 -0.338 0.000 1.312 344 Q HN -0.037 nan 8.270 nan 0.000 0.450 345 P HA 0.004 nan 4.420 nan 0.000 0.267 345 P C -0.423 176.332 177.300 -0.909 0.000 1.209 345 P CA -0.045 62.402 63.100 -1.088 0.000 0.763 345 P CB 0.364 30.879 31.700 -1.976 0.000 0.816 346 V N 4.599 124.272 119.914 -0.403 0.000 2.599 346 V HA 0.010 4.130 4.120 0.000 0.000 0.300 346 V C 0.812 176.906 176.094 -0.000 0.000 1.034 346 V CA 0.692 62.898 62.300 -0.156 0.000 1.115 346 V CB -0.180 31.621 31.823 -0.037 0.000 0.934 346 V HN 0.533 nan 8.190 nan 0.000 0.485 347 T N 7.398 122.017 114.554 0.108 0.000 2.767 347 T HA 0.624 4.975 4.350 0.000 0.000 0.288 347 T C -0.258 174.513 174.700 0.117 0.000 0.963 347 T CA -0.258 61.983 62.100 0.235 0.000 1.019 347 T CB 0.543 69.561 68.868 0.249 0.000 0.923 347 T HN 0.409 nan 8.240 nan 0.000 0.468 348 L N 3.488 124.775 121.223 0.107 0.000 2.388 348 L HA 0.559 4.899 4.340 0.000 0.000 0.267 348 L C 1.161 178.054 176.870 0.039 0.000 0.995 348 L CA -0.557 54.310 54.840 0.045 0.000 0.864 348 L CB 0.793 42.854 42.059 0.004 0.000 1.216 348 L HN 0.968 nan 8.230 nan 0.000 0.430 349 G N 2.385 111.207 108.800 0.035 0.000 2.596 349 G HA2 -0.405 3.555 3.960 0.000 0.000 0.304 349 G HA3 -0.405 3.555 3.960 0.000 0.000 0.304 349 G C 0.788 175.712 174.900 0.041 0.000 1.189 349 G CA 0.659 45.778 45.100 0.031 0.000 0.986 349 G HN 0.633 nan 8.290 nan 0.000 0.548 350 T N -0.154 114.423 114.554 0.039 0.000 3.129 350 T HA 0.612 4.962 4.350 0.000 0.000 0.251 350 T C 1.427 176.157 174.700 0.051 0.000 1.117 350 T CA 1.304 63.427 62.100 0.038 0.000 1.034 350 T CB 0.008 68.897 68.868 0.034 0.000 0.968 350 T HN 0.581 nan 8.240 nan 0.000 0.526 351 L N -0.605 120.659 121.223 0.067 0.000 2.778 351 L HA 0.881 5.221 4.340 0.000 0.000 0.246 351 L C 0.878 177.842 176.870 0.157 0.000 1.820 351 L CA -0.945 53.953 54.840 0.096 0.000 1.986 351 L CB 0.760 42.864 42.059 0.076 0.000 2.298 351 L HN 0.346 nan 8.230 nan 0.000 0.580 352 G N -0.999 107.908 108.800 0.177 0.000 2.336 352 G HA2 0.193 4.154 3.960 0.000 0.000 0.286 352 G HA3 0.193 4.154 3.960 0.000 0.000 0.286 352 G C -1.259 173.777 174.900 0.226 0.000 1.269 352 G CA -0.155 45.102 45.100 0.263 0.000 0.873 352 G HN 0.437 nan 8.290 nan 0.000 0.494 353 T N 0.445 115.150 114.554 0.252 0.000 2.932 353 T HA 0.348 4.698 4.350 0.000 0.000 0.312 353 T C 0.699 175.565 174.700 0.276 0.000 1.071 353 T CA 0.062 62.280 62.100 0.197 0.000 1.128 353 T CB -0.124 68.882 68.868 0.230 0.000 0.984 353 T HN 0.486 nan 8.240 nan 0.000 0.549 354 N N 1.751 120.485 118.700 0.057 0.000 2.347 354 N HA 0.560 5.300 4.740 0.000 0.000 0.253 354 N C -0.369 175.146 175.510 0.008 0.000 1.274 354 N CA -0.275 52.671 53.050 -0.172 0.000 0.941 354 N CB 0.362 38.714 38.487 -0.224 0.000 1.200 354 N HN 0.640 nan 8.380 nan 0.000 0.514 355 F N -3.082 116.969 119.950 0.167 0.000 3.049 355 F HA 0.837 5.360 4.527 -0.006 0.000 0.329 355 F C 0.515 176.281 175.800 -0.058 0.000 1.208 355 F CA -0.761 57.259 58.000 0.033 0.000 0.956 355 F CB 0.303 39.267 39.000 -0.060 0.000 1.469 355 F HN 0.655 nan 8.300 nan 0.000 0.516 356 G N 0.372 109.296 108.800 0.206 0.000 2.592 356 G HA2 -0.042 3.918 3.960 0.000 0.000 0.684 356 G HA3 -0.042 3.918 3.960 0.000 0.000 0.684 356 G C 0.165 175.040 174.900 -0.041 0.000 1.291 356 G CA -0.213 44.936 45.100 0.081 0.000 0.891 356 G HN 1.302 nan 8.290 nan 0.000 0.544 357 R N -1.376 119.091 120.500 -0.055 0.000 2.200 357 R HA -0.008 4.332 4.340 0.000 0.000 0.234 357 R C 2.138 178.444 176.300 0.010 0.000 1.127 357 R CA 2.147 58.220 56.100 -0.045 0.000 0.989 357 R CB -0.747 29.566 30.300 0.021 0.000 0.869 357 R HN 0.456 nan 8.270 nan 0.000 0.459 358 c N 1.024 119.637 118.600 0.021 0.000 2.562 358 c HA 0.223 4.793 4.570 0.000 0.000 0.266 358 c C 0.732 174.814 174.090 -0.014 0.000 1.382 358 c CA -0.466 55.879 56.329 0.026 0.000 1.742 358 c CB -0.438 42.103 42.510 0.052 0.000 1.812 358 c HN 0.208 nan 8.230 nan 0.000 0.559 359 V N 2.087 121.966 119.914 -0.058 0.000 2.432 359 V HA 0.132 4.253 4.120 0.000 0.000 0.275 359 V C 0.665 176.689 176.094 -0.116 0.000 1.043 359 V CA 0.322 62.536 62.300 -0.143 0.000 0.925 359 V CB 1.147 32.808 31.823 -0.270 0.000 0.985 359 V HN 0.401 nan 8.190 nan 0.000 0.466 360 D N 3.723 124.058 120.400 -0.107 0.000 2.149 360 D HA 0.135 4.776 4.640 0.000 0.000 0.206 360 D C 0.443 176.720 176.300 -0.038 0.000 0.967 360 D CA 1.191 55.163 54.000 -0.046 0.000 0.848 360 D CB 0.668 41.455 40.800 -0.022 0.000 0.998 360 D HN 0.559 nan 8.370 nan 0.000 0.474 361 L N -4.002 117.157 121.223 -0.107 0.000 2.892 361 L HA 0.528 4.868 4.340 0.000 0.000 0.269 361 L C -1.553 175.203 176.870 -0.191 0.000 1.058 361 L CA -1.004 53.820 54.840 -0.027 0.000 0.923 361 L CB 1.394 43.486 42.059 0.055 0.000 1.518 361 L HN -0.309 nan 8.230 nan 0.000 0.402 362 F N 0.354 120.321 119.950 0.028 0.000 2.541 362 F HA 0.951 5.477 4.527 -0.001 0.000 0.331 362 F C 0.484 176.284 175.800 0.000 0.000 1.057 362 F CA -0.055 57.956 58.000 0.019 0.000 0.975 362 F CB 2.179 41.197 39.000 0.030 0.000 1.246 362 F HN 0.847 nan 8.300 nan 0.000 0.484 363 A N 1.121 124.039 122.820 0.164 0.000 2.609 363 A HA 0.734 5.054 4.320 0.000 0.000 0.291 363 A C -3.021 174.522 177.584 -0.068 0.000 1.096 363 A CA -1.942 50.104 52.037 0.015 0.000 0.684 363 A CB 1.244 20.231 19.000 -0.021 0.000 1.282 363 A HN 0.375 nan 8.150 nan 0.000 0.412 364 P HA 0.208 nan 4.420 nan 0.000 0.260 364 P C 0.699 177.834 177.300 -0.275 0.000 1.172 364 P CA 1.319 64.214 63.100 -0.343 0.000 0.760 364 P CB 0.498 31.608 31.700 -0.984 0.000 0.773 365 G N 2.123 110.946 108.800 0.039 0.000 4.956 365 G HA2 0.089 4.049 3.960 0.000 0.000 0.263 365 G HA3 0.089 4.049 3.960 0.000 0.000 0.263 365 G C -0.376 174.605 174.900 0.135 0.000 0.958 365 G CA -0.003 45.143 45.100 0.077 0.000 0.749 365 G HN 0.472 nan 8.290 nan 0.000 0.356 366 E N 1.011 121.365 120.200 0.256 0.000 2.314 366 E HA 0.365 4.715 4.350 0.000 0.000 0.272 366 E C -0.828 175.985 176.600 0.354 0.000 0.884 366 E CA -0.729 55.804 56.400 0.222 0.000 0.753 366 E CB 1.353 31.122 29.700 0.115 0.000 1.213 366 E HN 0.039 nan 8.360 nan 0.000 0.432 367 D N 2.735 123.271 120.400 0.227 0.000 2.802 367 D HA -0.177 4.464 4.640 0.000 0.000 0.229 367 D C -0.377 176.136 176.300 0.356 0.000 1.203 367 D CA 0.881 55.034 54.000 0.255 0.000 0.712 367 D CB -0.696 40.233 40.800 0.215 0.000 0.973 367 D HN 0.303 nan 8.370 nan 0.000 0.407 368 I N 1.428 122.147 120.570 0.249 0.000 2.304 368 I HA 0.244 4.414 4.170 0.000 0.000 0.291 368 I C 1.314 177.581 176.117 0.249 0.000 1.018 368 I CA -0.730 60.691 61.300 0.200 0.000 1.260 368 I CB 0.597 38.736 38.000 0.233 0.000 1.390 368 I HN -0.006 nan 8.210 nan 0.000 0.475 369 I N 5.901 126.558 120.570 0.147 0.000 2.533 369 I HA 0.417 4.587 4.170 0.000 0.000 0.284 369 I C 0.928 177.091 176.117 0.076 0.000 1.109 369 I CA 0.395 61.788 61.300 0.154 0.000 1.412 369 I CB 0.768 38.802 38.000 0.058 0.000 1.396 369 I HN 0.719 nan 8.210 nan 0.000 0.543 370 G N 3.848 112.711 108.800 0.104 0.000 2.682 370 G HA2 0.665 4.625 3.960 0.000 0.000 0.290 370 G HA3 0.665 4.625 3.960 0.000 0.000 0.290 370 G C -1.197 173.646 174.900 -0.096 0.000 1.425 370 G CA -0.758 44.151 45.100 -0.318 0.000 0.807 370 G HN 0.766 nan 8.290 nan 0.000 0.482 371 A N 0.024 122.601 122.820 -0.404 0.000 2.540 371 A HA 0.516 4.836 4.320 0.000 0.000 0.239 371 A C 0.775 178.101 177.584 -0.430 0.000 1.061 371 A CA 0.910 52.454 52.037 -0.822 0.000 0.758 371 A CB 0.255 18.453 19.000 -1.336 0.000 0.991 371 A HN 1.556 nan 8.150 nan 0.000 0.502 372 S N 1.182 116.712 115.700 -0.284 0.000 2.449 372 S HA 0.391 4.861 4.470 0.000 0.000 0.310 372 S C 1.093 175.709 174.600 0.028 0.000 1.096 372 S CA -0.058 58.118 58.200 -0.040 0.000 1.095 372 S CB 0.864 64.088 63.200 0.040 0.000 1.007 372 S HN 1.359 nan 8.310 nan 0.000 0.474 373 S N 3.161 118.875 115.700 0.023 0.000 2.660 373 S HA 0.008 4.478 4.470 0.000 0.000 0.223 373 S C 0.691 175.315 174.600 0.040 0.000 0.963 373 S CA 0.265 58.496 58.200 0.052 0.000 0.932 373 S CB -0.278 62.936 63.200 0.024 0.000 0.775 373 S HN 0.729 nan 8.310 nan 0.000 0.531 374 D N 1.558 121.979 120.400 0.034 0.000 2.144 374 D HA 0.036 4.676 4.640 0.000 0.000 0.200 374 D C 1.132 177.434 176.300 0.003 0.000 0.978 374 D CA 1.146 55.157 54.000 0.019 0.000 0.833 374 D CB -0.018 40.796 40.800 0.023 0.000 0.961 374 D HN 0.726 nan 8.370 nan 0.000 0.470 375 C N -1.931 117.364 119.300 -0.008 0.000 3.285 375 C HA 0.527 4.988 4.460 0.000 0.000 0.325 375 C C 1.851 176.731 174.990 -0.183 0.000 1.304 375 C CA -0.144 58.835 59.018 -0.064 0.000 1.319 375 C CB 1.201 28.908 27.740 -0.055 0.000 1.640 375 C HN 0.140 nan 8.230 nan 0.000 0.477 376 S N 0.600 116.143 115.700 -0.261 0.000 2.442 376 S HA -0.117 4.353 4.470 0.000 0.000 0.236 376 S C 1.020 175.067 174.600 -0.921 0.000 1.007 376 S CA 2.050 59.939 58.200 -0.519 0.000 0.965 376 S CB -0.855 62.176 63.200 -0.282 0.000 0.773 376 S HN 1.843 nan 8.310 nan 0.000 0.504 377 T N -1.893 112.360 114.554 -0.502 0.000 3.228 377 T HA 0.485 4.836 4.350 0.000 0.000 0.278 377 T C 0.174 174.776 174.700 -0.163 0.000 1.014 377 T CA -0.601 61.304 62.100 -0.326 0.000 0.904 377 T CB -0.985 67.830 68.868 -0.088 0.000 1.110 377 T HN 0.324 nan 8.240 nan 0.000 0.541 378 C N 1.533 120.706 119.300 -0.212 0.000 2.370 378 C HA 0.810 5.270 4.460 0.000 0.000 0.354 378 C C -0.478 174.400 174.990 -0.187 0.000 1.218 378 C CA -0.681 58.321 59.018 -0.027 0.000 2.154 378 C CB -0.335 27.415 27.740 0.016 0.000 2.391 378 C HN 0.597 nan 8.230 nan 0.000 0.540 379 F N 1.193 121.219 119.950 0.127 0.000 2.576 379 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 379 F C 0.056 175.909 175.800 0.089 0.000 1.078 379 F CA -0.634 57.424 58.000 0.096 0.000 0.921 379 F CB 1.537 40.576 39.000 0.066 0.000 1.232 379 F HN 0.325 nan 8.300 nan 0.000 0.459 380 V N 1.318 121.403 119.914 0.286 0.000 3.007 380 V HA 0.647 4.767 4.120 0.000 0.000 0.311 380 V C -1.066 175.175 176.094 0.245 0.000 1.120 380 V CA -0.529 61.896 62.300 0.208 0.000 0.980 380 V CB 2.423 34.320 31.823 0.123 0.000 1.033 380 V HN 0.752 nan 8.190 nan 0.000 0.429 381 S N 4.227 120.015 115.700 0.146 0.000 2.480 381 S HA 0.692 5.163 4.470 0.000 0.000 0.286 381 S C -0.672 173.924 174.600 -0.006 0.000 1.180 381 S CA -0.308 57.971 58.200 0.132 0.000 1.075 381 S CB 0.844 64.112 63.200 0.114 0.000 0.996 381 S HN 0.792 nan 8.310 nan 0.000 0.487 382 Q N 1.850 121.607 119.800 -0.071 0.000 2.456 382 Q HA 0.567 4.907 4.340 0.000 0.000 0.284 382 Q C -1.450 174.517 176.000 -0.056 0.000 1.061 382 Q CA -0.837 54.839 55.803 -0.211 0.000 0.799 382 Q CB 2.523 30.855 28.738 -0.676 0.000 1.445 382 Q HN 0.652 nan 8.270 nan 0.000 0.411 383 S N -0.527 115.148 115.700 -0.041 0.000 2.570 383 S HA 0.987 5.458 4.470 0.000 0.000 0.286 383 S C -0.712 173.891 174.600 0.006 0.000 1.099 383 S CA -0.283 57.927 58.200 0.016 0.000 0.913 383 S CB 2.002 65.219 63.200 0.029 0.000 1.085 383 S HN 0.902 nan 8.310 nan 0.000 0.480 384 G N 0.375 109.189 108.800 0.023 0.000 2.361 384 G HA2 0.222 4.182 3.960 0.000 0.000 0.305 384 G HA3 0.222 4.182 3.960 0.000 0.000 0.305 384 G C 0.283 175.196 174.900 0.021 0.000 1.367 384 G CA -0.000 45.106 45.100 0.010 0.000 0.951 384 G HN 0.788 nan 8.290 nan 0.000 0.615 385 T N -1.733 112.819 114.554 -0.003 0.000 3.035 385 T HA 0.070 4.420 4.350 0.000 0.000 0.268 385 T C 2.329 177.043 174.700 0.023 0.000 1.109 385 T CA 2.132 64.233 62.100 0.001 0.000 1.119 385 T CB -0.041 68.804 68.868 -0.039 0.000 0.900 385 T HN 0.514 nan 8.240 nan 0.000 0.503 386 S N 2.010 117.737 115.700 0.046 0.000 2.353 386 S HA -0.168 4.302 4.470 0.000 0.000 0.222 386 S C 2.387 177.015 174.600 0.047 0.000 1.035 386 S CA 1.374 59.613 58.200 0.065 0.000 1.025 386 S CB -0.328 62.941 63.200 0.115 0.000 0.902 386 S HN 0.625 nan 8.310 nan 0.000 0.440 387 Q N 1.296 121.130 119.800 0.057 0.000 2.124 387 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 387 Q C 2.398 178.526 176.000 0.214 0.000 0.977 387 Q CA 1.437 57.310 55.803 0.118 0.000 0.850 387 Q CB -0.932 27.895 28.738 0.147 0.000 0.901 387 Q HN 0.564 nan 8.270 nan 0.000 0.429 388 A N 1.914 124.810 122.820 0.128 0.000 1.858 388 A HA -0.057 4.263 4.320 0.000 0.000 0.216 388 A C 2.501 180.145 177.584 0.099 0.000 1.190 388 A CA 2.232 54.323 52.037 0.091 0.000 0.617 388 A CB -0.960 18.062 19.000 0.036 0.000 0.827 388 A HN 0.410 nan 8.150 nan 0.000 0.443 389 A N -0.111 122.743 122.820 0.057 0.000 1.917 389 A HA 0.042 4.362 4.320 0.000 0.000 0.219 389 A C 2.507 180.116 177.584 0.042 0.000 1.182 389 A CA 2.493 54.552 52.037 0.037 0.000 0.633 389 A CB -1.095 17.921 19.000 0.027 0.000 0.819 389 A HN 1.186 nan 8.150 nan 0.000 0.448 390 A N -1.124 121.720 122.820 0.040 0.000 1.933 390 A HA -0.145 4.176 4.320 0.000 0.000 0.218 390 A C 1.902 179.445 177.584 -0.069 0.000 1.175 390 A CA 1.948 53.969 52.037 -0.027 0.000 0.628 390 A CB -0.841 18.116 19.000 -0.073 0.000 0.814 390 A HN 0.685 nan 8.150 nan 0.000 0.444 391 H N -0.888 118.145 119.070 -0.062 0.000 2.321 391 H HA -0.086 4.471 4.556 0.001 0.000 0.300 391 H C 2.088 177.380 175.328 -0.060 0.000 1.087 391 H CA 1.950 57.950 56.048 -0.079 0.000 1.319 391 H CB -0.205 29.503 29.762 -0.091 0.000 1.379 391 H HN 0.235 nan 8.280 nan 0.000 0.501 392 V N 0.499 120.466 119.914 0.088 0.000 2.427 392 V HA -0.231 3.890 4.120 0.000 0.000 0.248 392 V C 2.517 178.621 176.094 0.017 0.000 1.051 392 V CA 1.455 63.781 62.300 0.044 0.000 1.048 392 V CB -0.959 30.885 31.823 0.035 0.000 0.666 392 V HN 0.577 nan 8.190 nan 0.000 0.456 393 A N 0.676 123.500 122.820 0.007 0.000 1.902 393 A HA -0.093 4.227 4.320 0.000 0.000 0.217 393 A C 2.428 179.999 177.584 -0.022 0.000 1.181 393 A CA 1.953 53.988 52.037 -0.003 0.000 0.623 393 A CB -1.188 17.810 19.000 -0.003 0.000 0.818 393 A HN 0.512 nan 8.150 nan 0.000 0.443 394 G N 0.038 108.806 108.800 -0.053 0.000 2.421 394 G HA2 -0.192 3.769 3.960 0.000 0.000 0.216 394 G HA3 -0.192 3.769 3.960 0.000 0.000 0.216 394 G C 1.538 176.398 174.900 -0.067 0.000 1.171 394 G CA 1.121 46.173 45.100 -0.081 0.000 0.775 394 G HN 0.474 nan 8.290 nan 0.000 0.543 395 I N 1.449 121.990 120.570 -0.049 0.000 2.163 395 I HA -0.211 3.959 4.170 0.000 0.000 0.243 395 I C 3.333 179.444 176.117 -0.011 0.000 1.085 395 I CA 1.033 62.308 61.300 -0.042 0.000 1.347 395 I CB -0.288 37.706 38.000 -0.009 0.000 1.044 395 I HN 0.251 nan 8.210 nan 0.000 0.408 396 A N 0.833 123.656 122.820 0.005 0.000 1.883 396 A HA -0.244 4.077 4.320 0.000 0.000 0.217 396 A C 2.554 180.150 177.584 0.020 0.000 1.186 396 A CA 2.158 54.206 52.037 0.018 0.000 0.624 396 A CB -0.964 18.046 19.000 0.017 0.000 0.822 396 A HN 0.459 nan 8.150 nan 0.000 0.444 397 A N -0.716 122.108 122.820 0.007 0.000 1.908 397 A HA -0.155 4.165 4.320 0.000 0.000 0.218 397 A C 2.282 179.880 177.584 0.024 0.000 1.181 397 A CA 1.906 53.949 52.037 0.010 0.000 0.627 397 A CB -0.542 18.453 19.000 -0.009 0.000 0.818 397 A HN 0.542 nan 8.150 nan 0.000 0.445 398 M N -1.410 118.191 119.600 0.002 0.000 2.175 398 M HA -0.114 4.366 4.480 0.000 0.000 0.264 398 M C 2.389 178.793 176.300 0.174 0.000 1.063 398 M CA 1.495 56.804 55.300 0.016 0.000 1.119 398 M CB -0.473 32.020 32.600 -0.179 0.000 1.377 398 M HN 0.449 nan 8.290 nan 0.000 0.415 399 M N -0.114 119.572 119.600 0.143 0.000 2.132 399 M HA -0.166 4.314 4.480 0.000 0.000 0.263 399 M C 2.016 178.383 176.300 0.111 0.000 1.065 399 M CA 1.439 56.849 55.300 0.182 0.000 1.122 399 M CB -0.353 32.314 32.600 0.112 0.000 1.365 399 M HN 0.262 nan 8.290 nan 0.000 0.411 400 L N -0.926 120.341 121.223 0.073 0.000 2.291 400 L HA -0.104 4.236 4.340 0.000 0.000 0.214 400 L C 2.456 179.362 176.870 0.060 0.000 1.120 400 L CA 0.523 55.392 54.840 0.047 0.000 0.799 400 L CB -0.348 41.731 42.059 0.032 0.000 0.925 400 L HN 0.218 nan 8.230 nan 0.000 0.446 401 S N -0.095 115.658 115.700 0.088 0.000 2.368 401 S HA -0.103 4.367 4.470 0.000 0.000 0.224 401 S C 2.181 176.841 174.600 0.100 0.000 1.029 401 S CA 1.179 59.433 58.200 0.091 0.000 0.988 401 S CB -0.103 63.159 63.200 0.104 0.000 0.838 401 S HN 0.502 nan 8.310 nan 0.000 0.462 402 A N 0.855 123.754 122.820 0.132 0.000 1.929 402 A HA 0.059 4.379 4.320 0.000 0.000 0.216 402 A C 0.850 178.495 177.584 0.102 0.000 1.176 402 A CA 0.794 52.892 52.037 0.101 0.000 0.628 402 A CB 0.008 19.026 19.000 0.030 0.000 0.816 402 A HN 0.472 nan 8.150 nan 0.000 0.444 403 E N -0.549 119.687 120.200 0.060 0.000 2.914 403 E HA 0.179 4.529 4.350 0.000 0.000 0.246 403 E C -2.280 174.326 176.600 0.009 0.000 1.146 403 E CA -1.752 54.665 56.400 0.028 0.000 0.803 403 E CB 1.489 31.153 29.700 -0.060 0.000 1.409 403 E HN 0.251 nan 8.360 nan 0.000 0.392 404 P HA -0.156 nan 4.420 nan 0.000 0.231 404 P C 0.568 177.866 177.300 -0.004 0.000 1.158 404 P CA 0.899 64.007 63.100 0.013 0.000 0.763 404 P CB 0.483 32.195 31.700 0.020 0.000 0.805 405 E N -0.175 120.015 120.200 -0.016 0.000 2.371 405 E HA 0.049 4.399 4.350 0.000 0.000 0.194 405 E C 1.025 177.589 176.600 -0.060 0.000 1.012 405 E CA -0.049 56.331 56.400 -0.033 0.000 0.860 405 E CB -0.217 29.462 29.700 -0.035 0.000 0.811 405 E HN 0.392 nan 8.360 nan 0.000 0.502 406 L N 3.144 124.322 121.223 -0.075 0.000 2.601 406 L HA -0.032 4.308 4.340 0.000 0.000 0.277 406 L C 1.041 177.866 176.870 -0.075 0.000 1.219 406 L CA 0.205 54.983 54.840 -0.103 0.000 0.915 406 L CB -0.091 41.907 42.059 -0.101 0.000 1.160 406 L HN 0.079 nan 8.230 nan 0.000 0.494 407 T N 0.385 114.887 114.554 -0.086 0.000 2.849 407 T HA 0.148 4.498 4.350 0.000 0.000 0.284 407 T C 1.003 175.666 174.700 -0.062 0.000 1.004 407 T CA -0.848 61.214 62.100 -0.063 0.000 1.021 407 T CB 1.395 70.227 68.868 -0.059 0.000 1.013 407 T HN 0.503 nan 8.240 nan 0.000 0.527 408 L N 1.873 123.071 121.223 -0.042 0.000 2.043 408 L HA 0.006 4.347 4.340 0.000 0.000 0.212 408 L C 2.715 179.559 176.870 -0.044 0.000 1.075 408 L CA 2.540 57.360 54.840 -0.034 0.000 0.752 408 L CB -1.475 40.572 42.059 -0.020 0.000 0.891 408 L HN 0.919 nan 8.230 nan 0.000 0.432 409 A N -0.792 122.001 122.820 -0.046 0.000 1.908 409 A HA -0.249 4.071 4.320 0.000 0.000 0.218 409 A C 2.184 179.712 177.584 -0.094 0.000 1.181 409 A CA 1.988 53.995 52.037 -0.050 0.000 0.627 409 A CB -0.687 18.291 19.000 -0.037 0.000 0.818 409 A HN 0.666 nan 8.150 nan 0.000 0.445 410 E N -0.753 119.370 120.200 -0.129 0.000 2.072 410 E HA -0.103 4.247 4.350 0.000 0.000 0.191 410 E C 1.992 178.454 176.600 -0.229 0.000 0.985 410 E CA 0.966 57.231 56.400 -0.224 0.000 0.801 410 E CB -0.204 29.355 29.700 -0.236 0.000 0.750 410 E HN 0.603 nan 8.360 nan 0.000 0.452 411 L N 0.996 122.138 121.223 -0.134 0.000 2.017 411 L HA -0.189 4.151 4.340 0.000 0.000 0.208 411 L C 2.656 179.491 176.870 -0.058 0.000 1.073 411 L CA 1.355 56.146 54.840 -0.081 0.000 0.745 411 L CB -0.104 41.930 42.059 -0.042 0.000 0.894 411 L HN -0.001 nan 8.230 nan 0.000 0.432 412 R N -0.864 119.605 120.500 -0.051 0.000 2.083 412 R HA -0.208 4.132 4.340 0.000 0.000 0.237 412 R C 2.295 178.576 176.300 -0.032 0.000 1.137 412 R CA 1.865 57.951 56.100 -0.023 0.000 0.951 412 R CB -0.234 30.058 30.300 -0.013 0.000 0.851 412 R HN 0.481 nan 8.270 nan 0.000 0.434 413 Q N 0.003 119.743 119.800 -0.100 0.000 2.124 413 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 413 Q C 2.169 178.050 176.000 -0.199 0.000 0.977 413 Q CA 1.489 57.210 55.803 -0.136 0.000 0.850 413 Q CB -0.100 28.502 28.738 -0.226 0.000 0.901 413 Q HN 0.396 nan 8.270 nan 0.000 0.429 414 R N 0.069 120.412 120.500 -0.263 0.000 2.090 414 R HA -0.000 4.340 4.340 0.000 0.000 0.228 414 R C 2.474 178.923 176.300 0.247 0.000 1.110 414 R CA 0.603 56.684 56.100 -0.033 0.000 0.973 414 R CB -0.201 30.135 30.300 0.059 0.000 0.869 414 R HN 0.166 nan 8.270 nan 0.000 0.440 415 L N 0.364 121.676 121.223 0.148 0.000 2.042 415 L HA -0.217 4.123 4.340 0.000 0.000 0.210 415 L C 2.251 179.216 176.870 0.158 0.000 1.076 415 L CA 1.394 56.332 54.840 0.163 0.000 0.749 415 L CB -0.341 41.773 42.059 0.091 0.000 0.893 415 L HN 0.202 nan 8.230 nan 0.000 0.432 416 I N -1.220 119.423 120.570 0.121 0.000 2.202 416 I HA -0.329 3.841 4.170 0.000 0.000 0.242 416 I C 2.599 178.791 176.117 0.124 0.000 1.091 416 I CA 1.364 62.734 61.300 0.117 0.000 1.368 416 I CB -0.408 37.657 38.000 0.108 0.000 1.058 416 I HN 0.274 nan 8.210 nan 0.000 0.410 417 H N 0.833 119.915 119.070 0.020 0.000 2.319 417 H HA -0.190 4.367 4.556 0.001 0.000 0.299 417 H C 1.610 176.847 175.328 -0.152 0.000 1.092 417 H CA 2.004 57.997 56.048 -0.092 0.000 1.302 417 H CB -0.087 29.584 29.762 -0.151 0.000 1.373 417 H HN 0.212 nan 8.280 nan 0.000 0.497 418 F N 0.118 120.170 119.950 0.171 0.000 2.797 418 F HA 0.229 4.756 4.527 0.000 0.000 0.302 418 F C 1.194 177.029 175.800 0.058 0.000 1.130 418 F CA 0.038 58.099 58.000 0.102 0.000 1.387 418 F CB -0.120 38.998 39.000 0.195 0.000 1.107 418 F HN -0.062 nan 8.300 nan 0.000 0.577 419 S N 0.566 116.371 115.700 0.175 0.000 2.579 419 S HA 0.473 4.943 4.470 0.000 0.000 0.275 419 S C 0.516 175.168 174.600 0.087 0.000 1.345 419 S CA -0.618 57.658 58.200 0.126 0.000 1.031 419 S CB 0.584 63.851 63.200 0.111 0.000 0.892 419 S HN 0.243 nan 8.310 nan 0.000 0.529 420 A N 3.721 126.589 122.820 0.080 0.000 2.440 420 A HA 0.365 4.686 4.320 0.000 0.000 0.251 420 A C 0.169 177.784 177.584 0.051 0.000 1.089 420 A CA -0.213 51.858 52.037 0.058 0.000 0.779 420 A CB 0.200 19.231 19.000 0.052 0.000 1.022 420 A HN 0.638 nan 8.150 nan 0.000 0.492 421 K N 1.743 122.165 120.400 0.037 0.000 2.156 421 K HA 0.317 4.637 4.320 0.000 0.000 0.254 421 K C -0.814 175.803 176.600 0.029 0.000 0.950 421 K CA -0.690 55.619 56.287 0.037 0.000 0.849 421 K CB 1.111 33.628 32.500 0.028 0.000 1.100 421 K HN 0.689 nan 8.250 nan 0.000 0.434 422 D N 0.805 121.225 120.400 0.032 0.000 2.751 422 D HA -0.124 4.516 4.640 0.000 0.000 0.233 422 D C 0.852 177.152 176.300 0.000 0.000 1.149 422 D CA 1.088 55.100 54.000 0.021 0.000 0.682 422 D CB -1.336 39.478 40.800 0.023 0.000 1.068 422 D HN 0.457 nan 8.370 nan 0.000 0.429 423 V N -3.140 116.767 119.914 -0.010 0.000 3.565 423 V HA 0.232 4.352 4.120 0.000 0.000 0.260 423 V C 1.193 177.243 176.094 -0.073 0.000 1.231 423 V CA 0.013 62.294 62.300 -0.032 0.000 1.100 423 V CB 0.230 32.040 31.823 -0.022 0.000 0.807 423 V HN 0.189 nan 8.190 nan 0.000 0.454 424 I N 2.681 123.197 120.570 -0.090 0.000 2.371 424 I HA 0.267 4.438 4.170 0.000 0.000 0.290 424 I C 0.220 176.257 176.117 -0.134 0.000 1.028 424 I CA -0.077 61.122 61.300 -0.167 0.000 1.345 424 I CB 0.795 38.658 38.000 -0.228 0.000 1.407 424 I HN 0.150 nan 8.210 nan 0.000 0.501 425 N N 5.147 123.745 118.700 -0.170 0.000 2.405 425 N HA 0.016 4.757 4.740 0.000 0.000 0.260 425 N C 0.823 176.236 175.510 -0.162 0.000 1.152 425 N CA 0.032 53.008 53.050 -0.124 0.000 0.948 425 N CB 0.586 39.011 38.487 -0.102 0.000 1.111 425 N HN 0.490 nan 8.380 nan 0.000 0.485 426 E N 2.343 122.500 120.200 -0.072 0.000 2.418 426 E HA -0.126 4.224 4.350 0.000 0.000 0.197 426 E C 1.399 177.982 176.600 -0.030 0.000 1.026 426 E CA 0.487 56.886 56.400 -0.002 0.000 0.862 426 E CB 0.052 29.820 29.700 0.114 0.000 0.799 426 E HN 0.743 nan 8.360 nan 0.000 0.518 427 A N 0.670 123.461 122.820 -0.049 0.000 2.070 427 A HA -0.182 4.139 4.320 0.000 0.000 0.220 427 A C 1.724 179.265 177.584 -0.072 0.000 1.159 427 A CA 0.753 52.763 52.037 -0.044 0.000 0.656 427 A CB -0.816 18.162 19.000 -0.037 0.000 0.800 427 A HN 0.515 nan 8.150 nan 0.000 0.453 428 W N -0.360 120.731 121.300 -0.350 0.000 2.374 428 W HA 0.026 4.696 4.660 0.017 0.000 0.288 428 W C -0.223 176.071 176.519 -0.375 0.000 1.218 428 W CA 0.621 57.723 57.345 -0.404 0.000 1.245 428 W CB -0.047 29.065 29.460 -0.581 0.000 1.126 428 W HN 0.169 nan 8.180 nan 0.000 0.545 429 F N 1.440 121.446 119.950 0.093 0.000 2.382 429 F HA 0.325 4.851 4.527 -0.002 0.000 0.331 429 F C -1.520 174.091 175.800 -0.315 0.000 1.121 429 F CA -3.299 54.577 58.000 -0.206 0.000 1.183 429 F CB -0.959 37.904 39.000 -0.228 0.000 1.207 429 F HN -0.407 nan 8.300 nan 0.000 0.555 430 P HA 0.012 nan 4.420 nan 0.000 0.267 430 P C 0.489 177.714 177.300 -0.125 0.000 1.200 430 P CA 0.039 63.027 63.100 -0.186 0.000 0.772 430 P CB 0.416 31.989 31.700 -0.211 0.000 0.855 431 E N 1.045 121.202 120.200 -0.072 0.000 2.204 431 E HA -0.269 4.082 4.350 0.000 0.000 0.195 431 E C 0.788 177.355 176.600 -0.055 0.000 0.990 431 E CA 1.028 57.402 56.400 -0.044 0.000 0.821 431 E CB -0.601 29.092 29.700 -0.012 0.000 0.750 431 E HN 0.267 nan 8.360 nan 0.000 0.477 432 D N 0.950 121.318 120.400 -0.053 0.000 2.203 432 D HA -0.169 4.472 4.640 0.000 0.000 0.199 432 D C 1.722 177.949 176.300 -0.121 0.000 0.997 432 D CA 1.241 55.216 54.000 -0.041 0.000 0.863 432 D CB 0.050 40.834 40.800 -0.027 0.000 0.928 432 D HN 0.325 nan 8.370 nan 0.000 0.458 433 Q N -0.982 118.702 119.800 -0.192 0.000 2.317 433 Q HA 0.179 4.520 4.340 0.000 0.000 0.220 433 Q C 1.985 177.776 176.000 -0.348 0.000 0.873 433 Q CA -0.146 55.485 55.803 -0.286 0.000 0.936 433 Q CB 0.465 28.989 28.738 -0.356 0.000 1.105 433 Q HN 0.261 nan 8.270 nan 0.000 0.520 434 R N 0.778 121.140 120.500 -0.229 0.000 2.103 434 R HA -0.145 4.195 4.340 0.000 0.000 0.242 434 R C 2.434 178.554 176.300 -0.300 0.000 1.142 434 R CA 2.013 58.024 56.100 -0.148 0.000 0.960 434 R CB -0.558 29.714 30.300 -0.047 0.000 0.858 434 R HN 0.194 nan 8.270 nan 0.000 0.439 435 V N -0.893 118.725 119.914 -0.493 0.000 2.358 435 V HA -0.153 3.968 4.120 0.000 0.000 0.246 435 V C 2.085 177.493 176.094 -1.143 0.000 1.047 435 V CA 1.581 63.374 62.300 -0.845 0.000 1.035 435 V CB -0.819 30.289 31.823 -1.191 0.000 0.658 435 V HN 0.206 nan 8.190 nan 0.000 0.452 436 L N 0.355 120.925 121.223 -1.088 0.000 2.217 436 L HA 0.063 4.403 4.340 0.000 0.000 0.211 436 L C 1.142 177.669 176.870 -0.572 0.000 1.107 436 L CA 0.895 55.117 54.840 -1.030 0.000 0.783 436 L CB -1.041 40.610 42.059 -0.679 0.000 0.919 436 L HN 0.311 nan 8.230 nan 0.000 0.442 437 T N 1.993 116.275 114.554 -0.453 0.000 2.729 437 T HA 0.301 4.652 4.350 0.000 0.000 0.296 437 T C -2.314 172.290 174.700 -0.161 0.000 0.928 437 T CA -1.138 60.775 62.100 -0.312 0.000 1.045 437 T CB 1.007 69.504 68.868 -0.619 0.000 0.902 437 T HN -0.081 nan 8.240 nan 0.000 0.500 438 P HA 0.160 nan 4.420 nan 0.000 0.271 438 P C 0.032 177.434 177.300 0.169 0.000 1.220 438 P CA -0.494 62.643 63.100 0.062 0.000 0.768 438 P CB 0.376 32.125 31.700 0.081 0.000 0.848 439 N N 4.156 122.925 118.700 0.115 0.000 3.124 439 N HA 0.139 4.879 4.740 0.000 0.000 0.284 439 N C -1.157 174.422 175.510 0.114 0.000 1.209 439 N CA 0.177 53.292 53.050 0.109 0.000 1.149 439 N CB -0.659 37.871 38.487 0.071 0.000 1.434 439 N HN 0.369 nan 8.380 nan 0.000 0.529 440 L N 1.109 122.443 121.223 0.186 0.000 2.436 440 L HA 0.515 4.856 4.340 0.000 0.000 0.268 440 L C -0.646 176.349 176.870 0.209 0.000 0.974 440 L CA -1.007 53.933 54.840 0.167 0.000 0.826 440 L CB 2.344 44.496 42.059 0.156 0.000 1.291 440 L HN -0.202 nan 8.230 nan 0.000 0.406 441 V N 2.084 122.081 119.914 0.138 0.000 2.409 441 V HA 0.563 4.683 4.120 0.000 0.000 0.291 441 V C 0.529 176.683 176.094 0.101 0.000 1.020 441 V CA -0.709 61.670 62.300 0.131 0.000 0.848 441 V CB 1.724 33.599 31.823 0.087 0.000 0.990 441 V HN 0.887 nan 8.190 nan 0.000 0.430 442 A N 4.002 126.877 122.820 0.092 0.000 2.520 442 A HA 0.677 4.997 4.320 0.000 0.000 0.235 442 A C 0.433 178.051 177.584 0.056 0.000 1.065 442 A CA 0.722 52.805 52.037 0.076 0.000 0.764 442 A CB 0.186 19.221 19.000 0.059 0.000 1.002 442 A HN 1.761 nan 8.150 nan 0.000 0.502 443 A N 1.722 124.587 122.820 0.075 0.000 2.589 443 A HA 0.594 4.914 4.320 0.000 0.000 0.296 443 A C -0.603 177.013 177.584 0.053 0.000 1.062 443 A CA -0.659 51.405 52.037 0.045 0.000 0.686 443 A CB 0.587 19.628 19.000 0.068 0.000 1.282 443 A HN 0.853 nan 8.150 nan 0.000 0.404 444 L N 2.050 123.256 121.223 -0.029 0.000 2.456 444 L HA 0.285 4.625 4.340 0.000 0.000 0.272 444 L C -1.988 174.878 176.870 -0.008 0.000 1.189 444 L CA -1.371 53.451 54.840 -0.031 0.000 0.846 444 L CB 0.637 42.611 42.059 -0.141 0.000 1.111 444 L HN 0.433 nan 8.230 nan 0.000 0.475 445 P HA 0.063 nan 4.420 nan 0.000 0.271 445 P C -2.010 175.244 177.300 -0.076 0.000 1.216 445 P CA -1.179 61.590 63.100 -0.552 0.000 0.771 445 P CB 0.232 31.364 31.700 -0.947 0.000 0.864 446 P HA -0.106 nan 4.420 nan 0.000 0.216 446 P C 0.033 177.362 177.300 0.048 0.000 1.150 446 P CA 1.479 64.656 63.100 0.128 0.000 0.837 446 P CB 0.317 32.081 31.700 0.107 0.000 0.786 447 S N -1.588 114.080 115.700 -0.054 0.000 2.715 447 S HA 0.389 4.859 4.470 0.000 0.000 0.307 447 S C 1.079 175.599 174.600 -0.133 0.000 1.119 447 S CA -0.107 58.041 58.200 -0.088 0.000 0.937 447 S CB 1.667 64.842 63.200 -0.041 0.000 1.150 447 S HN 0.190 nan 8.310 nan 0.000 0.521 448 T N -1.696 112.776 114.554 -0.136 0.000 3.000 448 T HA 0.328 4.678 4.350 0.000 0.000 0.248 448 T C 0.129 174.787 174.700 -0.070 0.000 1.034 448 T CA 0.466 62.483 62.100 -0.138 0.000 1.060 448 T CB -0.201 68.532 68.868 -0.226 0.000 0.983 448 T HN 0.582 nan 8.240 nan 0.000 0.482 454 Q N 1.149 121.108 119.800 0.265 0.000 2.351 454 Q HA 0.508 4.848 4.340 0.000 0.000 0.273 454 Q C -0.972 174.889 176.000 -0.232 0.000 1.077 454 Q CA -1.107 54.600 55.803 -0.160 0.000 0.843 454 Q CB 2.707 31.145 28.738 -0.501 0.000 1.367 454 Q HN 0.218 nan 8.270 nan 0.000 0.449 455 L N 1.785 122.820 121.223 -0.313 0.000 2.281 455 L HA 0.401 4.742 4.340 0.000 0.000 0.285 455 L C -1.649 174.993 176.870 -0.379 0.000 1.074 455 L CA 0.430 55.147 54.840 -0.205 0.000 0.817 455 L CB -0.054 41.936 42.059 -0.115 0.000 1.168 455 L HN 0.411 nan 8.230 nan 0.000 0.434 456 F N 3.994 123.931 119.950 -0.020 0.000 2.443 456 F HA 0.603 5.130 4.527 0.000 0.000 0.335 456 F C 0.195 175.999 175.800 0.008 0.000 1.104 456 F CA -0.319 57.659 58.000 -0.036 0.000 1.013 456 F CB 1.447 40.417 39.000 -0.051 0.000 1.136 456 F HN 0.376 nan 8.300 nan 0.000 0.470 457 c N 2.648 121.372 118.600 0.206 0.000 2.698 457 c HA 0.783 5.353 4.570 0.000 0.000 0.309 457 c C -0.587 173.592 174.090 0.147 0.000 1.186 457 c CA -1.149 55.269 56.329 0.148 0.000 1.474 457 c CB 2.141 44.714 42.510 0.106 0.000 2.020 457 c HN 0.948 nan 8.230 nan 0.000 0.474 458 R N 0.468 121.039 120.500 0.119 0.000 2.837 458 R HA 0.805 5.146 4.340 0.000 0.000 0.271 458 R C -1.314 175.046 176.300 0.101 0.000 0.993 458 R CA -0.261 55.908 56.100 0.115 0.000 0.931 458 R CB 1.224 31.586 30.300 0.103 0.000 1.206 458 R HN 0.561 nan 8.270 nan 0.000 0.474 459 T N 1.708 116.334 114.554 0.120 0.000 2.767 459 T HA 0.323 4.673 4.350 0.000 0.000 0.288 459 T C -0.508 174.274 174.700 0.137 0.000 0.963 459 T CA -0.504 61.660 62.100 0.107 0.000 1.019 459 T CB 1.292 70.251 68.868 0.152 0.000 0.923 459 T HN 0.319 nan 8.240 nan 0.000 0.468 460 V N 4.211 124.165 119.914 0.068 0.000 2.357 460 V HA 0.353 4.473 4.120 0.000 0.000 0.284 460 V C -0.768 175.366 176.094 0.067 0.000 1.018 460 V CA -1.093 61.273 62.300 0.110 0.000 0.841 460 V CB 0.894 32.763 31.823 0.076 0.000 0.991 460 V HN 0.835 nan 8.190 nan 0.000 0.437 461 W N 3.496 124.797 121.300 0.001 0.000 2.316 461 W HA 0.524 5.186 4.660 0.004 0.000 0.311 461 W C 1.071 177.635 176.519 0.076 0.000 1.217 461 W CA -0.117 57.234 57.345 0.010 0.000 1.199 461 W CB 1.324 30.729 29.460 -0.092 0.000 1.202 461 W HN 0.698 nan 8.180 nan 0.000 0.528 462 S N 2.452 118.333 115.700 0.303 0.000 2.608 462 S HA 0.657 5.127 4.470 0.000 0.000 0.261 462 S C 0.343 175.151 174.600 0.347 0.000 1.314 462 S CA -0.741 57.608 58.200 0.248 0.000 0.992 462 S CB 0.712 64.010 63.200 0.163 0.000 0.935 462 S HN 0.693 nan 8.310 nan 0.000 0.564 463 A N 0.783 123.732 122.820 0.215 0.000 2.483 463 A HA 0.250 4.570 4.320 0.000 0.000 0.238 463 A C 0.309 177.995 177.584 0.170 0.000 1.070 463 A CA -0.151 52.007 52.037 0.203 0.000 0.770 463 A CB -0.734 18.322 19.000 0.093 0.000 1.008 463 A HN 0.999 nan 8.150 nan 0.000 0.497 464 H N 1.393 120.478 119.070 0.025 0.000 3.064 464 H HA 0.104 4.662 4.556 0.003 0.000 0.329 464 H C 1.667 176.889 175.328 -0.177 0.000 1.020 464 H CA 1.155 57.031 56.048 -0.287 0.000 1.402 464 H CB 0.774 30.403 29.762 -0.220 0.000 1.379 464 H HN 0.713 nan 8.280 nan 0.000 0.594 465 S N 2.958 118.301 115.700 -0.595 0.000 2.423 465 S HA 0.102 4.572 4.470 0.000 0.000 0.231 465 S C 1.021 175.482 174.600 -0.232 0.000 1.014 465 S CA 0.381 58.373 58.200 -0.346 0.000 0.965 465 S CB -0.478 62.516 63.200 -0.343 0.000 0.785 465 S HN 1.254 nan 8.310 nan 0.000 0.495 466 G N 1.123 109.780 108.800 -0.239 0.000 2.675 466 G HA2 0.000 3.961 3.960 0.000 0.000 0.686 466 G HA3 0.000 3.961 3.960 0.000 0.000 0.686 466 G C -2.317 172.550 174.900 -0.054 0.000 1.215 466 G CA -0.480 44.610 45.100 -0.017 0.000 0.777 466 G HN 0.155 nan 8.290 nan 0.000 0.638 467 P HA -0.003 nan 4.420 nan 0.000 0.218 467 P C 1.708 178.985 177.300 -0.039 0.000 1.149 467 P CA 1.735 64.835 63.100 -0.001 0.000 0.817 467 P CB -0.208 31.498 31.700 0.010 0.000 0.785 468 T N -1.400 113.134 114.554 -0.033 0.000 2.934 468 T HA -0.065 4.286 4.350 0.000 0.000 0.321 468 T C 0.419 175.101 174.700 -0.030 0.000 1.080 468 T CA -0.521 61.562 62.100 -0.030 0.000 1.132 468 T CB 0.388 69.245 68.868 -0.018 0.000 1.039 468 T HN -0.012 nan 8.240 nan 0.000 0.543 469 R N 2.951 123.441 120.500 -0.017 0.000 2.590 469 R HA 0.117 4.457 4.340 0.000 0.000 0.274 469 R C 0.879 177.196 176.300 0.028 0.000 1.061 469 R CA -0.227 55.877 56.100 0.007 0.000 1.081 469 R CB 0.014 30.336 30.300 0.037 0.000 0.984 469 R HN 0.797 nan 8.270 nan 0.000 0.448 470 M N 0.057 119.686 119.600 0.048 0.000 2.872 470 M HA -0.230 4.250 4.480 0.000 0.000 0.183 470 M C -0.274 176.075 176.300 0.080 0.000 0.631 470 M CA 1.396 56.747 55.300 0.084 0.000 0.672 470 M CB -2.802 29.845 32.600 0.078 0.000 2.432 470 M HN 0.697 nan 8.290 nan 0.000 0.376 471 A N 1.140 123.968 122.820 0.012 0.000 2.477 471 A HA 0.460 4.781 4.320 0.000 0.000 0.246 471 A C 0.904 178.434 177.584 -0.091 0.000 1.078 471 A CA 0.543 52.558 52.037 -0.037 0.000 0.770 471 A CB 0.167 19.126 19.000 -0.068 0.000 1.011 471 A HN 0.419 nan 8.150 nan 0.000 0.494 472 T N 1.233 115.707 114.554 -0.133 0.000 2.928 472 T HA 0.649 4.999 4.350 0.000 0.000 0.284 472 T C 0.081 174.659 174.700 -0.203 0.000 1.008 472 T CA 0.238 62.180 62.100 -0.264 0.000 1.057 472 T CB 1.624 70.328 68.868 -0.274 0.000 1.018 472 T HN 1.205 nan 8.240 nan 0.000 0.493 473 A N 2.102 124.793 122.820 -0.216 0.000 2.371 473 A HA 0.808 5.128 4.320 0.000 0.000 0.311 473 A C -0.906 176.621 177.584 -0.095 0.000 1.068 473 A CA -0.809 51.152 52.037 -0.127 0.000 0.744 473 A CB 0.667 19.603 19.000 -0.107 0.000 1.239 473 A HN 0.812 nan 8.150 nan 0.000 0.435 474 I N 1.545 122.089 120.570 -0.043 0.000 2.466 474 I HA 0.604 4.774 4.170 0.000 0.000 0.289 474 I C 0.254 176.378 176.117 0.012 0.000 1.026 474 I CA -0.401 60.884 61.300 -0.025 0.000 1.078 474 I CB 2.232 40.217 38.000 -0.026 0.000 1.249 474 I HN 0.713 nan 8.210 nan 0.000 0.429 475 A N 6.737 129.564 122.820 0.012 0.000 2.331 475 A HA 0.868 5.188 4.320 0.000 0.000 0.320 475 A C -0.472 177.124 177.584 0.019 0.000 1.138 475 A CA -0.617 51.435 52.037 0.026 0.000 0.790 475 A CB 0.911 19.919 19.000 0.013 0.000 1.206 475 A HN 0.760 nan 8.150 nan 0.000 0.470 476 R N 0.864 121.381 120.500 0.029 0.000 2.803 476 R HA 0.611 4.951 4.340 0.000 0.000 0.276 476 R C -0.882 175.436 176.300 0.030 0.000 0.978 476 R CA -0.588 55.527 56.100 0.025 0.000 0.939 476 R CB 1.787 32.102 30.300 0.025 0.000 1.179 476 R HN 0.760 nan 8.270 nan 0.000 0.472 477 c N 0.792 119.407 118.600 0.026 0.000 2.345 477 c HA 0.629 5.199 4.570 0.000 0.000 0.369 477 c C 0.967 175.072 174.090 0.025 0.000 1.273 477 c CA -0.644 55.702 56.329 0.028 0.000 2.310 477 c CB 0.945 43.471 42.510 0.027 0.000 2.219 477 c HN 0.866 nan 8.230 nan 0.000 0.587 478 A N 1.555 124.389 122.820 0.024 0.000 2.425 478 A HA 0.357 4.677 4.320 0.000 0.000 0.242 478 A C -1.268 176.324 177.584 0.013 0.000 1.077 478 A CA -0.525 51.522 52.037 0.017 0.000 0.781 478 A CB -0.534 18.473 19.000 0.013 0.000 1.020 478 A HN 0.740 nan 8.150 nan 0.000 0.494 479 P HA -0.211 nan 4.420 nan 0.000 0.218 479 P C 0.241 177.545 177.300 0.006 0.000 1.154 479 P CA 2.053 65.157 63.100 0.008 0.000 0.872 479 P CB -0.025 31.678 31.700 0.004 0.000 0.790 480 D N -2.218 118.184 120.400 0.004 0.000 2.342 480 D HA 0.062 4.702 4.640 0.000 0.000 0.221 480 D C 0.335 176.639 176.300 0.007 0.000 1.101 480 D CA 0.010 54.011 54.000 0.002 0.000 0.837 480 D CB -0.475 40.321 40.800 -0.006 0.000 0.938 480 D HN 0.234 nan 8.370 nan 0.000 0.508 481 E N 0.321 120.529 120.200 0.013 0.000 2.232 481 E HA 0.318 4.669 4.350 0.000 0.000 0.265 481 E C -0.197 176.417 176.600 0.024 0.000 1.001 481 E CA -0.797 55.615 56.400 0.021 0.000 0.870 481 E CB 1.304 31.020 29.700 0.026 0.000 1.175 481 E HN -0.022 nan 8.360 nan 0.000 0.407 482 E N 1.449 121.667 120.200 0.030 0.000 2.166 482 E HA 0.185 4.535 4.350 0.000 0.000 0.275 482 E C -0.985 175.633 176.600 0.031 0.000 0.941 482 E CA -0.828 55.589 56.400 0.029 0.000 0.784 482 E CB 1.677 31.395 29.700 0.031 0.000 1.115 482 E HN 0.210 nan 8.360 nan 0.000 0.399 483 L N 4.911 126.149 121.223 0.026 0.000 2.342 483 L HA 0.116 4.456 4.340 0.000 0.000 0.285 483 L C 0.574 177.460 176.870 0.025 0.000 1.095 483 L CA 0.377 55.231 54.840 0.024 0.000 0.843 483 L CB -0.025 42.045 42.059 0.019 0.000 1.201 483 L HN 0.605 nan 8.230 nan 0.000 0.445 484 L N 2.836 124.077 121.223 0.029 0.000 2.202 484 L HA 0.192 4.532 4.340 0.000 0.000 0.205 484 L C 0.904 177.790 176.870 0.027 0.000 1.083 484 L CA 0.746 55.605 54.840 0.031 0.000 0.790 484 L CB -0.259 41.823 42.059 0.038 0.000 0.942 484 L HN 0.818 nan 8.230 nan 0.000 0.452 485 S N -2.076 113.638 115.700 0.023 0.000 2.705 485 S HA 0.530 5.000 4.470 0.000 0.000 0.280 485 S C -1.172 173.433 174.600 0.008 0.000 1.174 485 S CA -0.913 57.297 58.200 0.018 0.000 0.823 485 S CB 2.339 65.552 63.200 0.021 0.000 1.162 485 S HN 0.109 nan 8.310 nan 0.000 0.487 486 c N 1.654 120.257 118.600 0.004 0.000 3.006 486 c HA 0.908 5.479 4.570 0.000 0.000 0.359 486 c C -0.549 173.537 174.090 -0.006 0.000 1.103 486 c CA 0.671 56.996 56.329 -0.006 0.000 1.286 486 c CB 0.565 43.077 42.510 0.003 0.000 1.694 486 c HN 1.728 nan 8.230 nan 0.000 0.511 487 S N 3.203 118.888 115.700 -0.024 0.000 2.752 487 S HA 0.953 5.423 4.470 0.000 0.000 0.284 487 S C -0.679 173.912 174.600 -0.016 0.000 1.189 487 S CA 0.064 58.259 58.200 -0.007 0.000 0.835 487 S CB 1.379 64.582 63.200 0.005 0.000 1.192 487 S HN 2.116 nan 8.310 nan 0.000 0.506 488 S N -0.162 115.560 115.700 0.038 0.000 2.685 488 S HA 0.888 5.359 4.470 0.000 0.000 0.282 488 S C -1.571 173.172 174.600 0.238 0.000 1.159 488 S CA -0.828 57.425 58.200 0.087 0.000 0.833 488 S CB 1.533 64.785 63.200 0.088 0.000 1.151 488 S HN 1.490 nan 8.310 nan 0.000 0.485 489 F N 0.697 120.732 119.950 0.142 0.000 2.604 489 F HA 0.690 5.217 4.527 -0.001 0.000 0.316 489 F C -0.938 175.067 175.800 0.342 0.000 1.136 489 F CA -0.085 58.079 58.000 0.273 0.000 0.989 489 F CB 1.996 41.212 39.000 0.361 0.000 1.258 489 F HN 0.843 nan 8.300 nan 0.000 0.451 490 S N 5.482 120.925 115.700 -0.429 0.000 2.532 490 S HA 0.484 4.954 4.470 0.000 0.000 0.299 490 S C 0.701 174.951 174.600 -0.584 0.000 1.105 490 S CA -0.765 57.247 58.200 -0.312 0.000 1.018 490 S CB 1.478 64.612 63.200 -0.110 0.000 1.021 490 S HN 0.848 nan 8.310 nan 0.000 0.483 491 R N 1.968 122.303 120.500 -0.275 0.000 2.115 491 R HA -0.043 4.297 4.340 0.000 0.000 0.230 491 R C 1.965 178.198 176.300 -0.113 0.000 1.111 491 R CA 1.626 57.641 56.100 -0.142 0.000 0.976 491 R CB -0.421 29.935 30.300 0.092 0.000 0.870 491 R HN 0.746 nan 8.270 nan 0.000 0.445 492 S N -1.121 114.520 115.700 -0.098 0.000 2.524 492 S HA 0.156 4.626 4.470 0.000 0.000 0.216 492 S C 1.534 176.045 174.600 -0.148 0.000 0.987 492 S CA 0.452 58.586 58.200 -0.110 0.000 0.909 492 S CB 0.777 63.932 63.200 -0.074 0.000 0.781 492 S HN 0.505 nan 8.310 nan 0.000 0.521 493 G N 1.210 109.963 108.800 -0.078 0.000 2.320 493 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 493 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 493 G C 0.084 175.134 174.900 0.251 0.000 1.033 493 G CA 0.228 45.395 45.100 0.112 0.000 0.620 493 G HN 0.558 nan 8.290 nan 0.000 0.517 494 K N 2.018 122.531 120.400 0.189 0.000 2.250 494 K HA 0.390 4.710 4.320 0.000 0.000 0.277 494 K C 0.898 177.546 176.600 0.079 0.000 1.091 494 K CA 0.640 57.021 56.287 0.156 0.000 1.046 494 K CB -0.011 32.555 32.500 0.110 0.000 0.982 494 K HN 0.824 nan 8.250 nan 0.000 0.429 495 R N 1.305 121.849 120.500 0.074 0.000 2.799 495 R HA 0.599 4.940 4.340 0.000 0.000 0.270 495 R C -0.705 175.627 176.300 0.053 0.000 1.010 495 R CA -1.248 54.884 56.100 0.054 0.000 0.916 495 R CB 1.664 31.991 30.300 0.045 0.000 1.228 495 R HN 0.160 nan 8.270 nan 0.000 0.469 496 R N -0.410 120.129 120.500 0.066 0.000 2.764 496 R HA 0.368 4.708 4.340 0.000 0.000 0.270 496 R C -0.531 175.821 176.300 0.088 0.000 1.014 496 R CA -0.266 55.866 56.100 0.054 0.000 0.904 496 R CB 1.958 32.278 30.300 0.035 0.000 1.236 496 R HN 1.008 nan 8.270 nan 0.000 0.466 497 G N 1.868 110.691 108.800 0.038 0.000 2.393 497 G HA2 -0.295 3.665 3.960 0.000 0.000 0.299 497 G HA3 -0.295 3.665 3.960 0.000 0.000 0.299 497 G C 0.046 175.046 174.900 0.167 0.000 0.990 497 G CA 1.068 46.199 45.100 0.051 0.000 1.118 497 G HN 0.594 nan 8.290 nan 0.000 0.513 498 E N 0.139 120.396 120.200 0.096 0.000 2.166 498 E HA 0.465 4.816 4.350 0.000 0.000 0.279 498 E C 0.677 177.313 176.600 0.061 0.000 1.095 498 E CA -0.437 56.011 56.400 0.079 0.000 0.888 498 E CB 0.302 30.035 29.700 0.054 0.000 1.041 498 E HN 0.592 nan 8.360 nan 0.000 0.414 499 R N 3.346 123.886 120.500 0.066 0.000 2.739 499 R HA 0.395 4.735 4.340 0.000 0.000 0.271 499 R C -0.766 175.557 176.300 0.038 0.000 1.010 499 R CA -0.790 55.340 56.100 0.049 0.000 0.897 499 R CB 0.956 31.290 30.300 0.056 0.000 1.236 499 R HN 0.439 nan 8.270 nan 0.000 0.466 500 M N 1.076 120.693 119.600 0.029 0.000 2.249 500 M HA 0.294 4.774 4.480 0.000 0.000 0.351 500 M C -0.747 175.569 176.300 0.026 0.000 1.180 500 M CA 0.215 55.529 55.300 0.023 0.000 1.127 500 M CB 1.150 33.761 32.600 0.019 0.000 1.546 500 M HN 0.680 nan 8.290 nan 0.000 0.461 501 E N 2.792 123.006 120.200 0.023 0.000 2.256 501 E HA 0.546 4.897 4.350 0.000 0.000 0.268 501 E C -1.477 175.134 176.600 0.018 0.000 0.877 501 E CA -0.730 55.684 56.400 0.023 0.000 0.757 501 E CB 1.799 31.515 29.700 0.028 0.000 1.183 501 E HN 0.785 nan 8.360 nan 0.000 0.418 502 A N 4.726 127.556 122.820 0.017 0.000 2.805 502 A HA 0.115 4.435 4.320 0.000 0.000 0.301 502 A C -0.066 177.526 177.584 0.014 0.000 1.557 502 A CA -0.106 51.939 52.037 0.014 0.000 1.254 502 A CB -0.112 18.896 19.000 0.013 0.000 1.114 502 A HN 0.608 nan 8.150 nan 0.000 0.553 503 Q N 2.130 121.938 119.800 0.013 0.000 2.503 503 Q HA 0.442 4.782 4.340 0.000 0.000 0.227 503 Q C 0.828 176.835 176.000 0.011 0.000 1.109 503 Q CA 0.509 56.320 55.803 0.012 0.000 0.922 503 Q CB 0.137 28.882 28.738 0.012 0.000 1.249 503 Q HN 1.329 nan 8.270 nan 0.000 0.530 504 G N 2.704 111.510 108.800 0.010 0.000 2.295 504 G HA2 -0.236 3.725 3.960 0.000 0.000 0.287 504 G HA3 -0.236 3.725 3.960 0.000 0.000 0.287 504 G C 0.720 175.626 174.900 0.008 0.000 1.055 504 G CA 0.260 45.365 45.100 0.009 0.000 0.922 504 G HN 1.423 nan 8.290 nan 0.000 0.503 505 G N -0.941 107.865 108.800 0.009 0.000 2.383 505 G HA2 -0.182 3.779 3.960 0.000 0.000 0.229 505 G HA3 -0.182 3.779 3.960 0.000 0.000 0.229 505 G C 0.628 175.534 174.900 0.010 0.000 1.089 505 G CA 1.090 46.195 45.100 0.009 0.000 0.640 505 G HN 1.642 nan 8.290 nan 0.000 0.510 506 K N 1.138 121.544 120.400 0.010 0.000 2.144 506 K HA 0.680 5.000 4.320 0.000 0.000 0.270 506 K C 0.160 176.768 176.600 0.012 0.000 1.005 506 K CA -0.860 55.434 56.287 0.011 0.000 0.932 506 K CB 0.530 33.037 32.500 0.011 0.000 1.021 506 K HN 0.083 nan 8.250 nan 0.000 0.462 507 L N 4.286 125.517 121.223 0.014 0.000 2.349 507 L HA 0.334 4.674 4.340 0.000 0.000 0.275 507 L C -0.236 176.642 176.870 0.014 0.000 1.115 507 L CA -0.275 54.574 54.840 0.014 0.000 0.820 507 L CB 0.802 42.870 42.059 0.015 0.000 1.135 507 L HN 0.555 nan 8.230 nan 0.000 0.445 508 V N 0.611 120.532 119.914 0.013 0.000 2.960 508 V HA 0.678 4.798 4.120 0.000 0.000 0.315 508 V C -0.545 175.555 176.094 0.010 0.000 1.087 508 V CA -1.038 61.268 62.300 0.011 0.000 0.982 508 V CB 1.797 33.625 31.823 0.009 0.000 1.039 508 V HN 0.867 nan 8.190 nan 0.000 0.437 509 c N 3.918 122.521 118.600 0.005 0.000 2.329 509 c HA 0.868 5.438 4.570 0.000 0.000 0.329 509 c C -0.109 173.977 174.090 -0.006 0.000 1.275 509 c CA -0.299 56.030 56.329 0.001 0.000 1.726 509 c CB 0.518 43.024 42.510 -0.007 0.000 2.291 509 c HN 1.221 nan 8.230 nan 0.000 0.514 510 R N 4.068 124.567 120.500 -0.002 0.000 2.673 510 R HA 0.782 5.122 4.340 0.000 0.000 0.281 510 R C -1.284 175.006 176.300 -0.017 0.000 0.991 510 R CA -0.181 55.902 56.100 -0.028 0.000 0.896 510 R CB 1.852 32.142 30.300 -0.017 0.000 1.201 510 R HN 0.946 nan 8.270 nan 0.000 0.457 511 A N 3.091 125.853 122.820 -0.097 0.000 2.539 511 A HA 0.579 4.899 4.320 0.000 0.000 0.296 511 A C -1.648 175.806 177.584 -0.215 0.000 1.073 511 A CA -0.713 51.300 52.037 -0.040 0.000 0.700 511 A CB 1.542 20.544 19.000 0.004 0.000 1.296 511 A HN 0.825 nan 8.150 nan 0.000 0.405 512 H N 0.759 119.819 119.070 -0.016 0.000 2.622 512 H HA 0.315 4.872 4.556 0.001 0.000 0.363 512 H C -0.870 174.438 175.328 -0.033 0.000 1.151 512 H CA -0.747 55.285 56.048 -0.026 0.000 1.184 512 H CB 1.990 31.745 29.762 -0.011 0.000 1.643 512 H HN 0.737 nan 8.280 nan 0.000 0.531 513 N N 1.105 119.835 118.700 0.049 0.000 2.430 513 N HA 0.225 4.965 4.740 0.000 0.000 0.265 513 N C -0.172 175.364 175.510 0.044 0.000 1.100 513 N CA -0.214 52.837 53.050 0.001 0.000 0.961 513 N CB 0.756 39.205 38.487 -0.063 0.000 1.075 513 N HN 0.691 nan 8.380 nan 0.000 0.478 514 A N 3.629 126.479 122.820 0.049 0.000 2.267 514 A HA 0.170 4.490 4.320 0.000 0.000 0.276 514 A C 1.037 178.681 177.584 0.099 0.000 1.336 514 A CA -0.286 51.803 52.037 0.087 0.000 0.815 514 A CB -0.380 18.679 19.000 0.098 0.000 1.256 514 A HN 0.828 nan 8.150 nan 0.000 0.512 515 F N -0.160 119.797 119.950 0.012 0.000 2.113 515 F HA 0.045 4.573 4.527 0.002 0.000 0.297 515 F C 2.057 177.863 175.800 0.011 0.000 1.103 515 F CA 2.375 60.381 58.000 0.010 0.000 1.248 515 F CB -0.394 38.611 39.000 0.009 0.000 0.999 515 F HN 0.425 nan 8.300 nan 0.000 0.475 516 G N -0.201 108.527 108.800 -0.120 0.000 2.777 516 G HA2 0.179 4.140 3.960 0.000 0.000 0.211 516 G HA3 0.179 4.140 3.960 0.000 0.000 0.211 516 G C 0.885 175.689 174.900 -0.161 0.000 1.149 516 G CA 0.323 45.286 45.100 -0.228 0.000 0.785 516 G HN 0.639 nan 8.290 nan 0.000 0.536 517 G N -0.384 108.356 108.800 -0.099 0.000 2.537 517 G HA2 0.435 4.395 3.960 0.000 0.000 0.273 517 G HA3 0.435 4.395 3.960 0.000 0.000 0.273 517 G C 0.258 175.115 174.900 -0.071 0.000 1.189 517 G CA -0.395 44.667 45.100 -0.064 0.000 0.881 517 G HN 0.107 nan 8.290 nan 0.000 0.535 518 E N 0.027 120.211 120.200 -0.027 0.000 2.437 518 E HA 0.310 4.660 4.350 0.000 0.000 0.195 518 E C 0.888 177.531 176.600 0.072 0.000 1.029 518 E CA 0.511 56.921 56.400 0.016 0.000 0.948 518 E CB 0.580 30.304 29.700 0.040 0.000 1.082 518 E HN 0.927 nan 8.360 nan 0.000 0.456 519 G N 0.226 108.984 108.800 -0.069 0.000 2.406 519 G HA2 0.005 3.965 3.960 0.000 0.000 0.680 519 G HA3 0.005 3.965 3.960 0.000 0.000 0.680 519 G C -0.709 173.970 174.900 -0.368 0.000 1.338 519 G CA -0.505 44.384 45.100 -0.352 0.000 0.941 519 G HN 0.216 nan 8.290 nan 0.000 0.633 520 V N -2.023 117.593 119.914 -0.495 0.000 3.102 520 V HA 0.933 5.053 4.120 0.000 0.000 0.312 520 V C -0.767 175.106 176.094 -0.369 0.000 1.135 520 V CA -1.678 60.462 62.300 -0.267 0.000 1.022 520 V CB 1.779 33.551 31.823 -0.086 0.000 1.056 520 V HN 1.170 nan 8.190 nan 0.000 0.436 521 Y N 0.819 121.201 120.300 0.136 0.000 2.409 521 Y HA 0.836 5.385 4.550 -0.001 0.000 0.339 521 Y C 0.616 176.541 175.900 0.041 0.000 1.033 521 Y CA -0.216 57.982 58.100 0.164 0.000 1.094 521 Y CB 1.977 40.683 38.460 0.410 0.000 1.210 521 Y HN 1.046 nan 8.280 nan 0.000 0.456 522 A N 3.879 126.779 122.820 0.133 0.000 2.310 522 A HA 0.784 5.105 4.320 0.000 0.000 0.299 522 A C -0.791 176.759 177.584 -0.057 0.000 1.147 522 A CA -0.526 51.525 52.037 0.024 0.000 0.818 522 A CB 0.085 19.084 19.000 -0.003 0.000 1.096 522 A HN 0.753 nan 8.150 nan 0.000 0.495 523 I N 1.786 122.260 120.570 -0.160 0.000 2.439 523 I HA 0.512 4.683 4.170 0.000 0.000 0.285 523 I C 0.359 176.372 176.117 -0.173 0.000 1.021 523 I CA -0.264 60.839 61.300 -0.329 0.000 1.091 523 I CB 1.932 39.549 38.000 -0.638 0.000 1.242 523 I HN 0.682 nan 8.210 nan 0.000 0.439 524 A N 5.303 128.051 122.820 -0.120 0.000 2.312 524 A HA 0.813 5.133 4.320 0.000 0.000 0.326 524 A C -0.340 177.226 177.584 -0.029 0.000 1.172 524 A CA -0.573 51.435 52.037 -0.048 0.000 0.821 524 A CB 1.054 20.047 19.000 -0.012 0.000 1.166 524 A HN 0.663 nan 8.150 nan 0.000 0.493 525 R N 1.495 121.993 120.500 -0.003 0.000 2.247 525 R HA 0.496 4.836 4.340 0.000 0.000 0.329 525 R C -1.635 174.687 176.300 0.036 0.000 1.014 525 R CA -0.147 55.967 56.100 0.023 0.000 0.907 525 R CB -0.037 30.279 30.300 0.028 0.000 1.146 525 R HN 0.683 nan 8.270 nan 0.000 0.499 526 c N 4.167 122.795 118.600 0.048 0.000 2.303 526 c HA 0.664 5.235 4.570 0.000 0.000 0.326 526 c C -0.199 173.931 174.090 0.066 0.000 1.285 526 c CA -0.643 55.716 56.329 0.050 0.000 1.675 526 c CB 0.001 42.539 42.510 0.047 0.000 2.289 526 c HN 0.809 nan 8.230 nan 0.000 0.512 527 c N 3.104 121.743 118.600 0.064 0.000 2.889 527 c HA 0.718 5.288 4.570 0.000 0.000 0.307 527 c C -0.565 173.574 174.090 0.081 0.000 1.251 527 c CA -0.756 55.623 56.329 0.083 0.000 1.593 527 c CB 1.004 43.558 42.510 0.074 0.000 2.104 527 c HN 0.795 nan 8.230 nan 0.000 0.476 528 L N 2.259 123.554 121.223 0.120 0.000 2.333 528 L HA 0.539 4.880 4.340 0.000 0.000 0.280 528 L C -0.520 176.425 176.870 0.126 0.000 1.004 528 L CA -0.303 54.605 54.840 0.113 0.000 0.820 528 L CB 0.977 43.110 42.059 0.123 0.000 1.247 528 L HN 0.511 nan 8.230 nan 0.000 0.416 529 L N 4.372 125.645 121.223 0.082 0.000 2.418 529 L HA 0.271 4.611 4.340 0.000 0.000 0.265 529 L C -1.104 175.820 176.870 0.090 0.000 1.143 529 L CA -1.624 53.257 54.840 0.069 0.000 0.809 529 L CB 0.305 42.392 42.059 0.047 0.000 1.124 529 L HN 0.391 nan 8.230 nan 0.000 0.456 530 P HA -0.242 nan 4.420 nan 0.000 0.230 530 P C -0.050 177.341 177.300 0.150 0.000 1.150 530 P CA 1.670 64.848 63.100 0.130 0.000 0.933 530 P CB 0.179 31.927 31.700 0.079 0.000 0.785 603 A N 2.687 125.498 122.820 -0.015 0.000 2.290 603 A HA 0.624 4.944 4.320 0.000 0.000 0.310 603 A C -2.097 175.505 177.584 0.030 0.000 1.202 603 A CA -1.260 50.782 52.037 0.008 0.000 0.837 603 A CB 0.507 19.482 19.000 -0.041 0.000 1.139 603 A HN 0.285 nan 8.150 nan 0.000 0.509 604 P HA 0.519 nan 4.420 nan 0.000 0.290 604 P C 0.391 177.700 177.300 0.015 0.000 1.276 604 P CA -0.076 63.043 63.100 0.032 0.000 0.808 604 P CB 1.498 33.226 31.700 0.047 0.000 0.966 605 G N 1.528 110.329 108.800 0.001 0.000 2.543 605 G HA2 0.694 4.654 3.960 0.000 0.000 0.267 605 G HA3 0.694 4.654 3.960 0.000 0.000 0.267 605 G C -1.152 173.739 174.900 -0.016 0.000 1.406 605 G CA -0.747 44.350 45.100 -0.003 0.000 1.048 605 G HN 0.475 nan 8.290 nan 0.000 0.548 606 L N -0.397 120.818 121.223 -0.012 0.000 2.409 606 L HA 0.443 4.783 4.340 0.000 0.000 0.262 606 L C -0.747 176.121 176.870 -0.003 0.000 0.992 606 L CA -0.845 53.982 54.840 -0.022 0.000 0.817 606 L CB 2.620 44.678 42.059 -0.002 0.000 1.350 606 L HN 0.833 nan 8.230 nan 0.000 0.411 607 E N 0.988 121.180 120.200 -0.014 0.000 2.212 607 E HA 0.703 5.053 4.350 0.000 0.000 0.268 607 E C -1.560 175.161 176.600 0.201 0.000 0.902 607 E CA -0.735 55.710 56.400 0.075 0.000 0.779 607 E CB 2.210 31.961 29.700 0.084 0.000 1.172 607 E HN 0.390 nan 8.360 nan 0.000 0.409 608 c N 1.760 120.505 118.600 0.241 0.000 2.712 608 c HA 0.609 5.179 4.570 0.000 0.000 0.308 608 c C -0.447 173.761 174.090 0.196 0.000 1.201 608 c CA -0.756 55.742 56.329 0.282 0.000 1.554 608 c CB 1.312 43.914 42.510 0.153 0.000 2.117 608 c HN 0.792 nan 8.230 nan 0.000 0.480 609 K N 0.689 121.147 120.400 0.098 0.000 2.395 609 K HA 0.824 5.144 4.320 0.000 0.000 0.245 609 K C -1.586 174.980 176.600 -0.056 0.000 1.017 609 K CA -0.667 55.585 56.287 -0.058 0.000 0.852 609 K CB 2.007 34.336 32.500 -0.286 0.000 1.311 609 K HN 0.361 nan 8.250 nan 0.000 0.452 610 V N 2.112 121.987 119.914 -0.065 0.000 2.378 610 V HA 0.299 4.420 4.120 0.000 0.000 0.288 610 V C -0.576 175.473 176.094 -0.074 0.000 1.016 610 V CA -0.830 61.440 62.300 -0.050 0.000 0.840 610 V CB 1.194 33.003 31.823 -0.024 0.000 0.994 610 V HN 0.574 nan 8.190 nan 0.000 0.431 611 K N 3.928 124.282 120.400 -0.076 0.000 2.159 611 K HA 0.664 4.984 4.320 0.000 0.000 0.266 611 K C -0.602 175.983 176.600 -0.025 0.000 0.975 611 K CA -0.582 55.664 56.287 -0.069 0.000 0.865 611 K CB 2.141 34.585 32.500 -0.095 0.000 1.087 611 K HN 0.684 nan 8.250 nan 0.000 0.446 612 E N 1.333 121.531 120.200 -0.004 0.000 2.288 612 E HA 0.269 4.619 4.350 0.000 0.000 0.268 612 E C -1.292 175.357 176.600 0.082 0.000 0.885 612 E CA -0.773 55.640 56.400 0.023 0.000 0.767 612 E CB 2.332 32.031 29.700 -0.001 0.000 1.220 612 E HN 0.447 nan 8.360 nan 0.000 0.427 613 H N 0.692 119.745 119.070 -0.028 0.000 3.017 613 H HA 0.447 5.003 4.556 0.000 0.000 0.340 613 H C -1.448 173.869 175.328 -0.017 0.000 1.014 613 H CA -0.445 55.589 56.048 -0.023 0.000 1.341 613 H CB 1.749 31.497 29.762 -0.024 0.000 1.739 613 H HN 0.729 nan 8.280 nan 0.000 0.506 614 G N 5.087 113.636 108.800 -0.419 0.000 2.513 614 G HA2 0.523 4.483 3.960 0.000 0.000 0.317 614 G HA3 0.523 4.483 3.960 0.000 0.000 0.317 614 G C -0.817 173.885 174.900 -0.331 0.000 1.277 614 G CA -0.609 44.333 45.100 -0.264 0.000 0.955 614 G HN 0.538 nan 8.290 nan 0.000 0.484 615 I N 3.344 123.815 120.570 -0.164 0.000 2.354 615 I HA 0.276 4.446 4.170 0.000 0.000 0.292 615 I C -1.650 174.435 176.117 -0.054 0.000 0.989 615 I CA -2.121 59.121 61.300 -0.096 0.000 1.188 615 I CB 2.680 40.669 38.000 -0.017 0.000 1.342 615 I HN 0.309 nan 8.210 nan 0.000 0.457 616 P HA -0.110 nan 4.420 nan 0.000 0.198 616 P C 0.105 177.399 177.300 -0.011 0.000 1.043 616 P CA 0.500 63.583 63.100 -0.027 0.000 0.892 616 P CB 0.097 31.783 31.700 -0.024 0.000 0.701 617 A N 1.235 124.052 122.820 -0.004 0.000 2.473 617 A HA 0.294 4.614 4.320 0.000 0.000 0.282 617 A C -1.935 175.656 177.584 0.012 0.000 1.163 617 A CA -0.750 51.291 52.037 0.006 0.000 0.827 617 A CB -1.320 17.684 19.000 0.007 0.000 1.098 617 A HN 0.193 nan 8.150 nan 0.000 0.515 618 P HA 0.480 nan 4.420 nan 0.000 0.282 618 P C -0.415 176.906 177.300 0.034 0.000 1.259 618 P CA -0.351 62.764 63.100 0.026 0.000 0.826 618 P CB 1.022 32.740 31.700 0.030 0.000 1.064 619 Q N -0.046 119.779 119.800 0.041 0.000 2.838 619 Q HA 0.273 4.613 4.340 0.000 0.000 0.189 619 Q C 1.290 177.324 176.000 0.056 0.000 1.029 619 Q CA -0.206 55.624 55.803 0.045 0.000 0.919 619 Q CB 0.084 28.849 28.738 0.045 0.000 2.121 619 Q HN 0.390 nan 8.270 nan 0.000 0.455 620 E N -0.145 120.092 120.200 0.062 0.000 2.435 620 E HA -0.024 4.326 4.350 0.000 0.000 0.195 620 E C -0.355 176.298 176.600 0.090 0.000 1.029 620 E CA 0.284 56.733 56.400 0.081 0.000 0.865 620 E CB 0.495 30.246 29.700 0.084 0.000 0.833 620 E HN 0.201 nan 8.360 nan 0.000 0.510 621 Q N 0.501 120.343 119.800 0.070 0.000 2.268 621 Q HA 0.316 4.657 4.340 0.000 0.000 0.266 621 Q C -1.904 174.127 176.000 0.051 0.000 1.006 621 Q CA -0.449 55.389 55.803 0.058 0.000 0.824 621 Q CB 2.285 31.056 28.738 0.054 0.000 1.306 621 Q HN -0.091 nan 8.270 nan 0.000 0.424 622 V N 2.605 122.546 119.914 0.044 0.000 2.487 622 V HA 0.673 4.793 4.120 0.000 0.000 0.298 622 V C -0.179 175.939 176.094 0.039 0.000 1.028 622 V CA -0.517 61.825 62.300 0.070 0.000 0.860 622 V CB 1.659 33.531 31.823 0.081 0.000 0.991 622 V HN 0.895 nan 8.190 nan 0.000 0.427 623 T N 1.491 116.065 114.554 0.034 0.000 2.906 623 T HA 0.841 5.191 4.350 0.000 0.000 0.295 623 T C -1.180 173.475 174.700 -0.075 0.000 1.061 623 T CA -0.871 61.211 62.100 -0.031 0.000 1.000 623 T CB 2.042 70.878 68.868 -0.054 0.000 1.103 623 T HN 0.698 nan 8.240 nan 0.000 0.486 624 V N 0.745 120.622 119.914 -0.061 0.000 2.808 624 V HA 0.851 4.971 4.120 0.000 0.000 0.308 624 V C -0.933 175.127 176.094 -0.057 0.000 1.099 624 V CA -0.399 61.853 62.300 -0.079 0.000 0.920 624 V CB 1.626 33.444 31.823 -0.007 0.000 1.014 624 V HN 1.559 nan 8.190 nan 0.000 0.425 625 A N 4.762 127.543 122.820 -0.066 0.000 2.356 625 A HA 0.806 5.126 4.320 0.000 0.000 0.323 625 A C -0.135 177.425 177.584 -0.041 0.000 1.119 625 A CA -0.455 51.560 52.037 -0.037 0.000 0.790 625 A CB 1.341 20.322 19.000 -0.031 0.000 1.273 625 A HN 1.033 nan 8.150 nan 0.000 0.452 626 c N 0.699 119.292 118.600 -0.011 0.000 2.595 626 c HA 0.388 4.958 4.570 0.000 0.000 0.384 626 c C 0.963 175.055 174.090 0.004 0.000 1.289 626 c CA -0.351 55.968 56.329 -0.016 0.000 2.372 626 c CB -0.280 42.281 42.510 0.085 0.000 2.593 626 c HN 0.905 nan 8.230 nan 0.000 0.639 627 E N 0.432 120.612 120.200 -0.034 0.000 2.371 627 E HA 0.112 4.462 4.350 0.000 0.000 0.257 627 E C 0.040 176.763 176.600 0.205 0.000 1.134 627 E CA -0.226 56.204 56.400 0.051 0.000 0.919 627 E CB 0.411 30.106 29.700 -0.009 0.000 1.025 627 E HN 0.651 nan 8.360 nan 0.000 0.438 628 E N 0.123 120.419 120.200 0.160 0.000 2.558 628 E HA -0.100 4.251 4.350 0.000 0.000 0.255 628 E C 0.585 177.302 176.600 0.195 0.000 0.968 628 E CA 0.966 57.454 56.400 0.146 0.000 0.939 628 E CB -0.045 29.714 29.700 0.098 0.000 0.921 628 E HN 0.711 nan 8.360 nan 0.000 0.477 629 G N 3.852 112.725 108.800 0.122 0.000 2.308 629 G HA2 -0.278 3.682 3.960 0.000 0.000 0.221 629 G HA3 -0.278 3.682 3.960 0.000 0.000 0.221 629 G C -0.437 174.427 174.900 -0.060 0.000 1.032 629 G CA -0.007 45.095 45.100 0.002 0.000 0.623 629 G HN 0.558 nan 8.290 nan 0.000 0.506 630 W N 2.060 123.349 121.300 -0.019 0.000 2.202 630 W HA 0.633 5.293 4.660 0.000 0.000 0.332 630 W C 0.483 176.991 176.519 -0.019 0.000 1.263 630 W CA 0.369 57.702 57.345 -0.021 0.000 1.223 630 W CB 0.856 30.310 29.460 -0.010 0.000 1.128 630 W HN 0.080 nan 8.180 nan 0.000 0.573 631 T N 3.807 118.468 114.554 0.180 0.000 2.823 631 T HA 0.338 4.688 4.350 0.000 0.000 0.279 631 T C -0.875 173.907 174.700 0.137 0.000 0.998 631 T CA -0.770 61.395 62.100 0.110 0.000 0.994 631 T CB 1.049 69.927 68.868 0.017 0.000 0.960 631 T HN 0.224 nan 8.240 nan 0.000 0.448 632 L N 4.383 125.673 121.223 0.112 0.000 2.369 632 L HA 0.331 4.671 4.340 0.000 0.000 0.279 632 L C 1.371 178.290 176.870 0.082 0.000 1.108 632 L CA 0.609 55.505 54.840 0.092 0.000 0.852 632 L CB 0.335 42.439 42.059 0.075 0.000 1.169 632 L HN 0.893 nan 8.230 nan 0.000 0.452 633 T N 0.593 115.193 114.554 0.077 0.000 3.001 633 T HA 0.481 4.831 4.350 0.000 0.000 0.251 633 T C 0.593 175.323 174.700 0.051 0.000 1.040 633 T CA 0.260 62.400 62.100 0.066 0.000 0.985 633 T CB 0.147 69.055 68.868 0.067 0.000 1.011 633 T HN 0.721 nan 8.240 nan 0.000 0.509 634 G N -0.242 108.585 108.800 0.046 0.000 2.760 634 G HA2 0.493 4.454 3.960 0.000 0.000 0.296 634 G HA3 0.493 4.454 3.960 0.000 0.000 0.296 634 G C -1.625 173.291 174.900 0.025 0.000 1.427 634 G CA -0.616 44.504 45.100 0.033 0.000 1.109 634 G HN 0.364 nan 8.290 nan 0.000 0.553 635 c N 3.047 121.658 118.600 0.019 0.000 2.478 635 c HA 0.874 5.445 4.570 0.000 0.000 0.334 635 c C 0.209 174.303 174.090 0.006 0.000 1.106 635 c CA -0.226 56.108 56.329 0.008 0.000 1.363 635 c CB -0.276 42.236 42.510 0.004 0.000 1.941 635 c HN 1.086 nan 8.230 nan 0.000 0.436 636 S N 4.330 120.033 115.700 0.006 0.000 2.671 636 S HA 0.965 5.435 4.470 0.000 0.000 0.299 636 S C -0.460 174.145 174.600 0.008 0.000 1.116 636 S CA -0.428 57.779 58.200 0.010 0.000 0.912 636 S CB 1.810 65.017 63.200 0.011 0.000 1.130 636 S HN 1.579 nan 8.310 nan 0.000 0.501 637 A N 0.618 123.446 122.820 0.014 0.000 2.354 637 A HA 0.823 5.143 4.320 0.000 0.000 0.321 637 A C -0.829 176.760 177.584 0.008 0.000 1.125 637 A CA -0.962 51.083 52.037 0.013 0.000 0.799 637 A CB 0.846 19.861 19.000 0.024 0.000 1.293 637 A HN 0.831 nan 8.150 nan 0.000 0.452 638 L N 1.914 123.140 121.223 0.005 0.000 2.334 638 L HA 0.370 4.710 4.340 0.000 0.000 0.275 638 L C -1.046 175.822 176.870 -0.003 0.000 1.036 638 L CA -1.893 52.947 54.840 -0.001 0.000 0.807 638 L CB 1.663 43.719 42.059 -0.006 0.000 1.231 638 L HN 0.679 nan 8.230 nan 0.000 0.438 639 P HA -0.126 nan 4.420 nan 0.000 0.205 639 P C 0.578 177.870 177.300 -0.014 0.000 1.181 639 P CA 1.206 64.296 63.100 -0.018 0.000 0.933 639 P CB -0.080 31.607 31.700 -0.021 0.000 0.775 640 G N -1.192 107.601 108.800 -0.013 0.000 2.877 640 G HA2 -0.161 3.799 3.960 0.000 0.000 0.279 640 G HA3 -0.161 3.799 3.960 0.000 0.000 0.279 640 G C 0.238 175.133 174.900 -0.008 0.000 1.431 640 G CA 0.219 45.313 45.100 -0.009 0.000 0.883 640 G HN 0.629 nan 8.290 nan 0.000 0.547 641 T N -1.924 112.628 114.554 -0.002 0.000 3.607 641 T HA 0.584 4.935 4.350 0.000 0.000 0.225 641 T C 0.502 175.212 174.700 0.015 0.000 0.904 641 T CA 0.830 62.931 62.100 0.003 0.000 0.962 641 T CB -0.664 68.207 68.868 0.004 0.000 1.221 641 T HN 2.182 nan 8.240 nan 0.000 0.641 642 S N -0.359 115.351 115.700 0.017 0.000 2.547 642 S HA 0.387 4.857 4.470 0.000 0.000 0.270 642 S C -1.125 173.507 174.600 0.053 0.000 1.150 642 S CA -1.063 57.166 58.200 0.048 0.000 0.850 642 S CB 0.852 64.084 63.200 0.052 0.000 1.118 642 S HN 0.528 nan 8.310 nan 0.000 0.461 643 H N 0.760 119.842 119.070 0.020 0.000 2.848 643 H HA 0.486 5.042 4.556 0.001 0.000 0.317 643 H C -0.514 174.830 175.328 0.027 0.000 1.046 643 H CA 0.450 56.510 56.048 0.020 0.000 1.470 643 H CB 0.644 30.417 29.762 0.018 0.000 1.483 643 H HN 0.540 nan 8.280 nan 0.000 0.548 644 V N 7.995 127.971 119.914 0.102 0.000 2.350 644 V HA -0.001 4.119 4.120 0.000 0.000 0.276 644 V C 1.163 177.349 176.094 0.154 0.000 1.028 644 V CA -0.218 62.151 62.300 0.116 0.000 0.860 644 V CB 1.128 32.987 31.823 0.060 0.000 0.990 644 V HN 0.822 nan 8.190 nan 0.000 0.453 645 L N 4.022 125.333 121.223 0.148 0.000 2.109 645 L HA 0.320 4.660 4.340 0.000 0.000 0.207 645 L C 1.165 178.055 176.870 0.034 0.000 1.086 645 L CA 1.357 56.214 54.840 0.027 0.000 0.760 645 L CB -0.293 41.775 42.059 0.014 0.000 0.910 645 L HN 0.845 nan 8.230 nan 0.000 0.437 646 G N -1.423 107.545 108.800 0.280 0.000 2.316 646 G HA2 0.542 4.503 3.960 0.000 0.000 0.296 646 G HA3 0.542 4.503 3.960 0.000 0.000 0.296 646 G C -2.220 172.887 174.900 0.345 0.000 1.399 646 G CA -0.103 45.241 45.100 0.407 0.000 0.833 646 G HN 0.148 nan 8.290 nan 0.000 0.565 647 A N -0.413 122.559 122.820 0.254 0.000 2.422 647 A HA 1.001 5.321 4.320 0.000 0.000 0.302 647 A C -1.044 176.601 177.584 0.102 0.000 1.041 647 A CA -0.592 51.484 52.037 0.065 0.000 0.708 647 A CB 1.286 20.301 19.000 0.026 0.000 1.257 647 A HN 2.164 nan 8.150 nan 0.000 0.414 648 Y N -1.252 119.066 120.300 0.031 0.000 2.609 648 Y HA 0.785 5.336 4.550 0.001 0.000 0.336 648 Y C -0.212 175.707 175.900 0.031 0.000 1.129 648 Y CA -1.080 57.009 58.100 -0.019 0.000 1.040 648 Y CB 1.100 39.537 38.460 -0.039 0.000 1.310 648 Y HN 0.995 nan 8.280 nan 0.000 0.460 649 A N 1.650 124.593 122.820 0.205 0.000 2.289 649 A HA 0.701 5.021 4.320 0.000 0.000 0.298 649 A C -1.199 176.533 177.584 0.247 0.000 1.208 649 A CA -0.678 51.453 52.037 0.157 0.000 0.845 649 A CB 0.418 19.483 19.000 0.108 0.000 1.125 649 A HN 0.721 nan 8.150 nan 0.000 0.517 650 V N 4.031 124.065 119.914 0.199 0.000 2.349 650 V HA 0.341 4.461 4.120 0.000 0.000 0.284 650 V C 0.510 176.678 176.094 0.124 0.000 1.014 650 V CA 0.126 62.543 62.300 0.194 0.000 0.826 650 V CB 0.445 32.395 31.823 0.212 0.000 1.009 650 V HN 1.243 nan 8.190 nan 0.000 0.431 651 D N 4.594 125.065 120.400 0.118 0.000 4.072 651 D HA -0.292 4.348 4.640 0.000 0.000 0.146 651 D C 0.798 177.153 176.300 0.092 0.000 0.777 651 D CA 2.362 56.419 54.000 0.095 0.000 1.099 651 D CB -0.446 40.393 40.800 0.066 0.000 0.497 651 D HN 0.560 nan 8.370 nan 0.000 0.483 652 N N -0.405 118.339 118.700 0.073 0.000 2.275 652 N HA 0.200 4.940 4.740 0.000 0.000 0.236 652 N C -0.910 174.628 175.510 0.047 0.000 1.154 652 N CA 0.271 53.363 53.050 0.070 0.000 0.866 652 N CB 0.884 39.418 38.487 0.078 0.000 1.093 652 N HN 0.215 nan 8.380 nan 0.000 0.515 653 T N 0.677 115.256 114.554 0.042 0.000 2.772 653 T HA 0.160 4.510 4.350 0.000 0.000 0.288 653 T C -0.102 174.604 174.700 0.009 0.000 0.994 653 T CA -0.435 61.675 62.100 0.016 0.000 0.951 653 T CB 1.581 70.455 68.868 0.010 0.000 0.933 653 T HN 0.131 nan 8.240 nan 0.000 0.447 654 c N 5.468 124.060 118.600 -0.013 0.000 2.576 654 c HA 0.611 5.181 4.570 0.000 0.000 0.401 654 c C 0.060 174.092 174.090 -0.096 0.000 1.314 654 c CA -0.229 56.077 56.329 -0.039 0.000 1.855 654 c CB -1.510 40.986 42.510 -0.023 0.000 2.537 654 c HN 0.691 nan 8.230 nan 0.000 0.578 655 V N 7.350 127.134 119.914 -0.217 0.000 2.448 655 V HA 0.490 4.610 4.120 0.000 0.000 0.295 655 V C -0.177 175.674 176.094 -0.405 0.000 1.025 655 V CA -0.424 61.670 62.300 -0.343 0.000 0.859 655 V CB 1.617 33.122 31.823 -0.529 0.000 0.988 655 V HN 0.725 nan 8.190 nan 0.000 0.431 656 V N 5.865 125.665 119.914 -0.190 0.000 2.409 656 V HA 0.543 4.664 4.120 0.000 0.000 0.291 656 V C -0.038 176.059 176.094 0.005 0.000 1.020 656 V CA -0.789 61.464 62.300 -0.080 0.000 0.848 656 V CB 1.807 33.622 31.823 -0.013 0.000 0.990 656 V HN 0.732 nan 8.190 nan 0.000 0.430 657 R N 3.136 123.701 120.500 0.109 0.000 2.265 657 R HA 0.676 5.016 4.340 0.000 0.000 0.319 657 R C 0.040 176.456 176.300 0.194 0.000 1.006 657 R CA -0.113 56.118 56.100 0.218 0.000 0.880 657 R CB 1.871 32.453 30.300 0.471 0.000 1.077 657 R HN 0.879 nan 8.270 nan 0.000 0.454 658 S N 1.733 117.522 115.700 0.149 0.000 2.810 658 S HA 0.681 5.151 4.470 0.000 0.000 0.315 658 S C -0.023 174.645 174.600 0.113 0.000 1.138 658 S CA -0.907 57.369 58.200 0.126 0.000 0.889 658 S CB 2.326 65.583 63.200 0.095 0.000 1.236 658 S HN 0.711 nan 8.310 nan 0.000 0.548 672 V N 1.609 121.520 119.914 -0.005 0.000 2.649 672 V HA 0.681 4.801 4.120 0.000 0.000 0.292 672 V C 0.345 176.434 176.094 -0.008 0.000 1.055 672 V CA 0.095 62.397 62.300 0.003 0.000 1.023 672 V CB 1.451 33.287 31.823 0.022 0.000 0.992 672 V HN 0.933 nan 8.190 nan 0.000 0.480 673 T N 3.479 118.032 114.554 -0.002 0.000 2.881 673 T HA 0.643 4.993 4.350 0.000 0.000 0.290 673 T C -0.219 174.489 174.700 0.012 0.000 1.000 673 T CA -0.308 61.789 62.100 -0.005 0.000 0.978 673 T CB 1.642 70.500 68.868 -0.016 0.000 0.997 673 T HN 0.935 nan 8.240 nan 0.000 0.443 674 A N 2.839 125.677 122.820 0.030 0.000 2.289 674 A HA 0.698 5.019 4.320 0.000 0.000 0.298 674 A C -0.235 177.362 177.584 0.020 0.000 1.208 674 A CA -0.512 51.540 52.037 0.025 0.000 0.845 674 A CB 0.311 19.331 19.000 0.034 0.000 1.125 674 A HN 0.693 nan 8.150 nan 0.000 0.517 675 V N 2.370 122.289 119.914 0.008 0.000 2.378 675 V HA 0.644 4.764 4.120 0.000 0.000 0.288 675 V C 0.435 176.530 176.094 0.001 0.000 1.016 675 V CA -0.215 62.088 62.300 0.004 0.000 0.840 675 V CB 1.024 32.848 31.823 0.002 0.000 0.994 675 V HN 1.134 nan 8.190 nan 0.000 0.431 676 A N 5.967 128.786 122.820 -0.003 0.000 2.337 676 A HA 0.921 5.241 4.320 0.000 0.000 0.329 676 A C -0.745 176.837 177.584 -0.002 0.000 1.146 676 A CA -0.614 51.421 52.037 -0.002 0.000 0.800 676 A CB 1.007 20.001 19.000 -0.009 0.000 1.220 676 A HN 0.776 nan 8.150 nan 0.000 0.472 677 I N 1.586 122.165 120.570 0.016 0.000 2.355 677 I HA 0.276 4.447 4.170 0.000 0.000 0.288 677 I C -0.788 175.366 176.117 0.061 0.000 0.999 677 I CA -0.280 61.038 61.300 0.030 0.000 1.163 677 I CB 1.293 39.317 38.000 0.039 0.000 1.316 677 I HN 0.516 nan 8.210 nan 0.000 0.454 678 c N 5.270 123.913 118.600 0.071 0.000 2.329 678 c HA 0.688 5.258 4.570 0.000 0.000 0.329 678 c C 0.194 174.528 174.090 0.406 0.000 1.275 678 c CA -0.630 55.810 56.329 0.185 0.000 1.726 678 c CB 0.258 42.808 42.510 0.067 0.000 2.291 678 c HN 0.803 nan 8.230 nan 0.000 0.514 679 c N 2.552 121.393 118.600 0.402 0.000 2.889 679 c HA 0.972 5.542 4.570 0.000 0.000 0.307 679 c C -0.209 173.910 174.090 0.050 0.000 1.251 679 c CA -0.817 55.693 56.329 0.301 0.000 1.593 679 c CB 1.738 44.327 42.510 0.133 0.000 2.104 679 c HN 1.078 nan 8.230 nan 0.000 0.476 680 R N -0.072 120.265 120.500 -0.271 0.000 2.710 680 R HA 0.676 5.016 4.340 0.000 0.000 0.270 680 R C -0.863 175.245 176.300 -0.320 0.000 1.021 680 R CA -0.284 55.544 56.100 -0.452 0.000 0.889 680 R CB 1.168 30.877 30.300 -0.984 0.000 1.243 680 R HN 0.541 nan 8.270 nan 0.000 0.464 681 S N 0.546 116.093 115.700 -0.255 0.000 2.546 681 S HA 0.053 4.523 4.470 0.000 0.000 0.290 681 S C 0.052 174.545 174.600 -0.178 0.000 1.290 681 S CA -0.249 57.852 58.200 -0.164 0.000 1.069 681 S CB 0.234 63.357 63.200 -0.128 0.000 0.846 681 S HN 0.510 nan 8.310 nan 0.000 0.495 682 R N 0.000 120.432 120.500 -0.113 0.000 2.786 682 R HA 0.000 4.340 4.340 0.000 0.000 0.208 682 R CA 0.000 56.044 56.100 -0.094 0.000 0.921 682 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 682 R HN 0.000 nan 8.270 nan 0.000 0.535