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 1fya_1_A DATA FIRST_RESID 184 DATA SEQUENCE GLVPRGSEGM QFDRGYLSPY FINKPETGEV ELESPFILLT DKKISNIREL DATA SEQUENCE LPVLEAVAKA GKPLLIIAED VEGEALATLV VNTMRGIVKV AAVKAPGFGD DATA SEQUENCE RRKAMLQDIA TLTGGTVISE ELGMKLEKAT LEDLGQAKRV VITKDTTTII DATA SEQUENCE DGVGEEAAIQ GRVAQIRQQI EEATSDYDRE KLQERVAKLA GGV 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 184 G HA2 0.000 nan 3.960 nan 0.000 0.244 184 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 184 G C 0.000 174.900 174.900 -0.001 0.000 0.946 184 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 185 L N 0.164 121.387 121.223 -0.001 0.000 2.499 185 L HA 0.447 4.788 4.340 0.001 0.000 0.281 185 L C 0.844 177.714 176.870 -0.001 0.000 1.234 185 L CA -0.125 54.715 54.840 -0.001 0.000 0.839 185 L CB 0.806 42.865 42.059 -0.001 0.000 1.104 185 L HN 0.660 nan 8.230 nan 0.000 0.500 186 V N 3.544 123.457 119.914 -0.001 0.000 2.357 186 V HA 0.300 4.421 4.120 0.001 0.000 0.284 186 V C -1.458 174.636 176.094 -0.001 0.000 1.018 186 V CA -1.336 60.964 62.300 -0.001 0.000 0.841 186 V CB 0.886 32.708 31.823 -0.001 0.000 0.991 186 V HN 0.639 nan 8.190 nan 0.000 0.437 187 P HA -0.025 nan 4.420 nan 0.000 0.216 187 P C 0.962 178.261 177.300 -0.002 0.000 1.153 187 P CA 2.157 65.256 63.100 -0.001 0.000 0.858 187 P CB 0.028 31.728 31.700 -0.001 0.000 0.789 188 R N -0.312 120.187 120.500 -0.002 0.000 2.601 188 R HA 0.679 5.020 4.340 0.001 0.000 0.220 188 R C 1.247 177.545 176.300 -0.002 0.000 1.329 188 R CA 0.066 56.165 56.100 -0.002 0.000 1.043 188 R CB -0.821 29.477 30.300 -0.003 0.000 1.807 188 R HN 0.220 nan 8.270 nan 0.000 0.537 189 G N -1.306 107.493 108.800 -0.002 0.000 2.851 189 G HA2 0.321 4.281 3.960 0.001 0.000 0.208 189 G HA3 0.321 4.281 3.960 0.001 0.000 0.208 189 G C -0.241 174.659 174.900 -0.002 0.000 1.894 189 G CA 0.485 45.584 45.100 -0.002 0.000 0.732 189 G HN 0.640 nan 8.290 nan 0.000 0.802 190 S N 1.828 117.527 115.700 -0.002 0.000 3.363 190 S HA 0.238 4.708 4.470 0.001 0.000 0.267 190 S C 0.821 175.419 174.600 -0.003 0.000 1.288 190 S CA -0.294 57.905 58.200 -0.001 0.000 0.948 190 S CB 0.772 63.972 63.200 -0.001 0.000 1.397 190 S HN 0.462 nan 8.310 nan 0.000 0.493 191 E N 1.883 122.081 120.200 -0.003 0.000 2.216 191 E HA 0.151 4.501 4.350 0.001 0.000 0.192 191 E C 1.137 177.733 176.600 -0.007 0.000 0.988 191 E CA 0.243 56.639 56.400 -0.006 0.000 0.834 191 E CB 0.109 29.805 29.700 -0.006 0.000 0.772 191 E HN 0.760 nan 8.360 nan 0.000 0.479 192 G N 1.677 110.475 108.800 -0.003 0.000 2.525 192 G HA2 -0.152 3.809 3.960 0.001 0.000 0.685 192 G HA3 -0.152 3.809 3.960 0.001 0.000 0.685 192 G C -0.583 174.321 174.900 0.008 0.000 1.285 192 G CA -0.331 44.769 45.100 0.000 0.000 0.849 192 G HN 0.090 nan 8.290 nan 0.000 0.653 193 M N 1.474 121.090 119.600 0.026 0.000 2.227 193 M HA 0.490 4.971 4.480 0.001 0.000 0.349 193 M C 0.183 176.513 176.300 0.049 0.000 1.443 193 M CA 0.137 55.471 55.300 0.057 0.000 1.110 193 M CB 0.523 33.177 32.600 0.091 0.000 1.773 193 M HN 0.679 nan 8.290 nan 0.000 0.463 194 Q N 5.510 125.337 119.800 0.045 0.000 2.365 194 Q HA 0.649 4.989 4.340 0.001 0.000 0.269 194 Q C -1.950 174.096 176.000 0.076 0.000 1.061 194 Q CA -0.783 55.002 55.803 -0.031 0.000 0.816 194 Q CB 1.811 30.519 28.738 -0.050 0.000 1.325 194 Q HN 0.736 nan 8.270 nan 0.000 0.446 195 F N -0.273 119.675 119.950 -0.003 0.000 2.599 195 F HA 0.491 5.019 4.527 0.001 0.000 0.311 195 F C -0.680 175.120 175.800 -0.001 0.000 1.076 195 F CA -1.203 56.795 58.000 -0.003 0.000 0.937 195 F CB 1.152 40.150 39.000 -0.003 0.000 1.282 195 F HN 0.299 nan 8.300 nan 0.000 0.460 196 D N 2.925 123.444 120.400 0.198 0.000 2.713 196 D HA 0.189 4.830 4.640 0.001 0.000 0.229 196 D C -0.333 176.041 176.300 0.124 0.000 1.136 196 D CA 0.185 54.239 54.000 0.090 0.000 1.010 196 D CB -0.077 40.767 40.800 0.073 0.000 1.084 196 D HN 0.289 nan 8.370 nan 0.000 0.495 197 R N 0.376 120.941 120.500 0.109 0.000 2.514 197 R HA 0.510 4.851 4.340 0.001 0.000 0.296 197 R C 0.348 176.645 176.300 -0.006 0.000 1.012 197 R CA -0.692 55.487 56.100 0.131 0.000 0.897 197 R CB 1.975 32.485 30.300 0.349 0.000 1.184 197 R HN 0.187 nan 8.270 nan 0.000 0.440 198 G N 1.214 109.979 108.800 -0.058 0.000 2.557 198 G HA2 0.402 4.362 3.960 0.001 0.000 0.302 198 G HA3 0.402 4.362 3.960 0.001 0.000 0.302 198 G C -0.601 174.264 174.900 -0.057 0.000 1.311 198 G CA -0.578 44.426 45.100 -0.160 0.000 1.030 198 G HN 0.458 nan 8.290 nan 0.000 0.509 199 Y N -1.184 119.176 120.300 0.100 0.000 2.702 199 Y HA 0.251 4.802 4.550 0.002 0.000 0.336 199 Y C 1.083 177.093 175.900 0.184 0.000 1.235 199 Y CA -0.797 57.422 58.100 0.199 0.000 1.492 199 Y CB 0.356 38.957 38.460 0.235 0.000 1.308 199 Y HN 0.168 nan 8.280 nan 0.000 0.589 200 L N 2.210 123.732 121.223 0.499 0.000 2.591 200 L HA 0.137 4.478 4.340 0.001 0.000 0.228 200 L C 0.596 177.564 176.870 0.164 0.000 1.133 200 L CA 0.689 55.721 54.840 0.320 0.000 0.880 200 L CB -0.115 42.147 42.059 0.339 0.000 1.033 200 L HN 0.816 nan 8.230 nan 0.000 0.450 201 S N -1.261 114.462 115.700 0.038 0.000 2.548 201 S HA 0.306 4.777 4.470 0.001 0.000 0.278 201 S C -2.295 172.052 174.600 -0.421 0.000 1.150 201 S CA -0.893 57.128 58.200 -0.298 0.000 0.907 201 S CB 1.655 64.438 63.200 -0.695 0.000 1.108 201 S HN -0.207 nan 8.310 nan 0.000 0.459 202 P HA -0.033 nan 4.420 nan 0.000 0.225 202 P C 0.680 177.621 177.300 -0.599 0.000 1.148 202 P CA 0.886 63.620 63.100 -0.609 0.000 0.779 202 P CB -0.178 31.247 31.700 -0.459 0.000 0.780 203 Y N -1.761 118.304 120.300 -0.393 0.000 2.583 203 Y HA 0.009 4.558 4.550 -0.001 0.000 0.293 203 Y C 1.981 177.784 175.900 -0.162 0.000 1.157 203 Y CA 0.549 58.487 58.100 -0.270 0.000 1.315 203 Y CB -0.967 37.349 38.460 -0.239 0.000 1.021 203 Y HN -0.150 nan 8.280 nan 0.000 0.536 204 F N -0.351 119.570 119.950 -0.047 0.000 2.367 204 F HA 0.046 4.574 4.527 0.003 0.000 0.298 204 F C 1.108 176.844 175.800 -0.107 0.000 1.094 204 F CA -0.653 57.318 58.000 -0.048 0.000 1.409 204 F CB -0.968 38.020 39.000 -0.021 0.000 1.064 204 F HN -0.191 nan 8.300 nan 0.000 0.528 205 I N 3.170 123.682 120.570 -0.096 0.000 2.919 205 I HA -0.213 3.958 4.170 0.001 0.000 0.299 205 I C 0.941 177.044 176.117 -0.023 0.000 1.221 205 I CA 0.552 61.776 61.300 -0.127 0.000 1.424 205 I CB 0.111 37.956 38.000 -0.258 0.000 1.358 205 I HN 0.240 nan 8.210 nan 0.000 0.551 206 N N 3.150 121.853 118.700 0.004 0.000 2.170 206 N HA 0.016 4.757 4.740 0.001 0.000 0.222 206 N C -0.509 175.006 175.510 0.008 0.000 1.218 206 N CA -0.284 52.775 53.050 0.016 0.000 0.889 206 N CB 0.698 39.202 38.487 0.029 0.000 1.083 206 N HN 0.227 nan 8.380 nan 0.000 0.520 207 K N 1.753 122.155 120.400 0.003 0.000 2.624 207 K HA 0.349 4.670 4.320 0.001 0.000 0.200 207 K C -2.042 174.556 176.600 -0.002 0.000 1.036 207 K CA -1.101 55.189 56.287 0.005 0.000 1.029 207 K CB 1.793 34.301 32.500 0.013 0.000 1.317 207 K HN 0.125 nan 8.250 nan 0.000 0.555 208 P HA -0.186 nan 4.420 nan 0.000 0.218 208 P C 1.368 178.664 177.300 -0.007 0.000 1.149 208 P CA 1.630 64.721 63.100 -0.015 0.000 0.817 208 P CB 0.348 32.039 31.700 -0.014 0.000 0.785 209 E N 0.362 120.562 120.200 -0.001 0.000 2.208 209 E HA -0.109 4.242 4.350 0.001 0.000 0.193 209 E C 1.820 178.424 176.600 0.007 0.000 0.988 209 E CA 1.854 58.255 56.400 0.002 0.000 0.828 209 E CB -1.755 27.947 29.700 0.002 0.000 0.763 209 E HN 0.513 nan 8.360 nan 0.000 0.478 210 T N -4.743 109.818 114.554 0.011 0.000 3.037 210 T HA 0.403 4.753 4.350 0.001 0.000 0.252 210 T C 1.845 176.566 174.700 0.034 0.000 1.073 210 T CA 1.069 63.181 62.100 0.020 0.000 1.091 210 T CB 0.358 69.238 68.868 0.020 0.000 0.935 210 T HN 1.454 nan 8.240 nan 0.000 0.488 211 G N 1.207 110.026 108.800 0.031 0.000 2.212 211 G HA2 -0.175 3.786 3.960 0.001 0.000 0.255 211 G HA3 -0.175 3.786 3.960 0.001 0.000 0.255 211 G C -0.396 174.572 174.900 0.112 0.000 1.062 211 G CA 0.099 45.230 45.100 0.052 0.000 0.815 211 G HN 0.681 nan 8.290 nan 0.000 0.497 212 E N -1.624 118.618 120.200 0.071 0.000 2.359 212 E HA 0.659 5.010 4.350 0.001 0.000 0.266 212 E C -0.415 176.222 176.600 0.061 0.000 0.920 212 E CA -1.089 55.372 56.400 0.102 0.000 0.788 212 E CB 2.580 32.322 29.700 0.070 0.000 1.279 212 E HN 0.152 nan 8.360 nan 0.000 0.438 213 V N 1.260 121.230 119.914 0.093 0.000 2.417 213 V HA 0.332 4.452 4.120 0.001 0.000 0.291 213 V C -0.490 175.631 176.094 0.045 0.000 1.024 213 V CA -0.516 61.827 62.300 0.071 0.000 0.861 213 V CB 1.365 33.254 31.823 0.111 0.000 0.985 213 V HN 0.644 nan 8.190 nan 0.000 0.436 214 E N 4.931 125.147 120.200 0.026 0.000 2.255 214 E HA 0.547 4.897 4.350 0.001 0.000 0.256 214 E C -1.598 175.005 176.600 0.004 0.000 0.887 214 E CA -0.549 55.858 56.400 0.012 0.000 0.782 214 E CB 1.282 30.987 29.700 0.009 0.000 1.214 214 E HN 0.668 nan 8.360 nan 0.000 0.417 215 L N 3.504 124.726 121.223 -0.003 0.000 2.307 215 L HA 0.470 4.811 4.340 0.001 0.000 0.284 215 L C 0.144 177.003 176.870 -0.018 0.000 1.023 215 L CA -0.838 53.996 54.840 -0.011 0.000 0.810 215 L CB 1.525 43.575 42.059 -0.014 0.000 1.231 215 L HN 0.459 nan 8.230 nan 0.000 0.423 216 E N 1.723 121.908 120.200 -0.024 0.000 2.156 216 E HA 0.179 4.530 4.350 0.001 0.000 0.279 216 E C -0.178 176.389 176.600 -0.055 0.000 0.965 216 E CA -0.249 56.131 56.400 -0.033 0.000 0.789 216 E CB 1.759 31.443 29.700 -0.027 0.000 1.098 216 E HN 0.604 nan 8.360 nan 0.000 0.397 217 S N 2.724 118.384 115.700 -0.066 0.000 3.608 217 S HA -0.122 4.349 4.470 0.001 0.000 0.382 217 S C -2.394 172.117 174.600 -0.148 0.000 0.945 217 S CA 0.146 58.281 58.200 -0.108 0.000 1.256 217 S CB -0.789 62.339 63.200 -0.120 0.000 0.913 217 S HN 0.361 nan 8.310 nan 0.000 0.518 218 P HA 0.465 nan 4.420 nan 0.000 0.286 218 P C -0.024 177.232 177.300 -0.073 0.000 1.261 218 P CA -0.625 62.429 63.100 -0.077 0.000 0.821 218 P CB 0.522 32.212 31.700 -0.017 0.000 1.013 219 F N 1.685 121.630 119.950 -0.008 0.000 2.382 219 F HA 0.351 4.879 4.527 0.001 0.000 0.331 219 F C 0.989 176.785 175.800 -0.006 0.000 1.121 219 F CA -0.026 57.971 58.000 -0.006 0.000 1.183 219 F CB 0.434 39.429 39.000 -0.008 0.000 1.207 219 F HN 0.097 nan 8.300 nan 0.000 0.555 220 I N 4.376 125.089 120.570 0.240 0.000 2.447 220 I HA 0.218 4.389 4.170 0.001 0.000 0.287 220 I C -1.259 174.907 176.117 0.082 0.000 1.023 220 I CA -0.988 60.387 61.300 0.124 0.000 1.083 220 I CB 1.814 39.873 38.000 0.098 0.000 1.245 220 I HN 0.231 nan 8.210 nan 0.000 0.434 221 L N 8.060 129.311 121.223 0.048 0.000 2.276 221 L HA 0.506 4.847 4.340 0.001 0.000 0.286 221 L C -1.131 175.749 176.870 0.017 0.000 1.061 221 L CA -0.152 54.698 54.840 0.015 0.000 0.807 221 L CB 0.816 42.874 42.059 -0.001 0.000 1.177 221 L HN 0.336 nan 8.230 nan 0.000 0.429 222 L N 4.977 126.203 121.223 0.006 0.000 2.333 222 L HA 0.713 5.053 4.340 0.001 0.000 0.280 222 L C 0.063 176.927 176.870 -0.009 0.000 1.004 222 L CA -0.177 54.662 54.840 -0.002 0.000 0.820 222 L CB 1.093 43.148 42.059 -0.007 0.000 1.247 222 L HN 0.756 nan 8.230 nan 0.000 0.416 223 T N 0.446 114.993 114.554 -0.011 0.000 2.885 223 T HA 0.364 4.715 4.350 0.001 0.000 0.322 223 T C -0.479 174.214 174.700 -0.011 0.000 1.387 223 T CA -0.458 61.636 62.100 -0.010 0.000 1.041 223 T CB 1.334 70.200 68.868 -0.003 0.000 1.287 223 T HN 0.679 nan 8.240 nan 0.000 0.491 224 D N 1.520 121.914 120.400 -0.010 0.000 2.395 224 D HA 0.208 4.849 4.640 0.001 0.000 0.213 224 D C 0.192 176.495 176.300 0.004 0.000 1.110 224 D CA -0.173 53.823 54.000 -0.007 0.000 0.835 224 D CB 0.194 40.988 40.800 -0.011 0.000 0.965 224 D HN 0.402 nan 8.370 nan 0.000 0.505 225 K N 0.592 120.996 120.400 0.006 0.000 2.118 225 K HA 0.246 4.567 4.320 0.001 0.000 0.264 225 K C 0.142 176.752 176.600 0.017 0.000 1.000 225 K CA -0.735 55.559 56.287 0.011 0.000 0.929 225 K CB 1.718 34.223 32.500 0.008 0.000 1.021 225 K HN -0.111 nan 8.250 nan 0.000 0.463 226 K N 3.133 123.545 120.400 0.020 0.000 2.248 226 K HA 0.195 4.516 4.320 0.001 0.000 0.281 226 K C -0.797 175.819 176.600 0.027 0.000 1.054 226 K CA -0.316 55.986 56.287 0.026 0.000 0.903 226 K CB 0.356 32.871 32.500 0.026 0.000 1.077 226 K HN 0.483 nan 8.250 nan 0.000 0.474 227 I N 4.252 124.842 120.570 0.033 0.000 2.291 227 I HA 0.062 4.233 4.170 0.001 0.000 0.290 227 I C 0.514 176.654 176.117 0.038 0.000 1.050 227 I CA -0.191 61.129 61.300 0.033 0.000 1.245 227 I CB 1.557 39.579 38.000 0.037 0.000 1.405 227 I HN 0.689 nan 8.210 nan 0.000 0.478 228 S N 3.222 118.940 115.700 0.030 0.000 2.539 228 S HA 0.099 4.569 4.470 0.001 0.000 0.226 228 S C 0.850 175.466 174.600 0.027 0.000 1.054 228 S CA 0.235 58.453 58.200 0.030 0.000 0.910 228 S CB 0.134 63.348 63.200 0.024 0.000 0.818 228 S HN 0.800 nan 8.310 nan 0.000 0.490 229 N N 0.994 119.707 118.700 0.023 0.000 2.466 229 N HA 0.552 5.292 4.740 0.001 0.000 0.294 229 N C 0.353 175.875 175.510 0.020 0.000 1.129 229 N CA -0.505 52.556 53.050 0.019 0.000 0.931 229 N CB 0.296 38.791 38.487 0.014 0.000 1.193 229 N HN -0.025 nan 8.380 nan 0.000 0.500 230 I N 0.822 121.403 120.570 0.018 0.000 3.030 230 I HA -0.099 4.072 4.170 0.001 0.000 0.270 230 I C 2.802 178.926 176.117 0.012 0.000 1.211 230 I CA 0.712 62.023 61.300 0.018 0.000 1.479 230 I CB -0.424 37.587 38.000 0.019 0.000 1.105 230 I HN 0.767 nan 8.210 nan 0.000 0.447 231 R N 0.334 120.840 120.500 0.009 0.000 2.139 231 R HA -0.116 4.225 4.340 0.001 0.000 0.243 231 R C 1.712 178.014 176.300 0.003 0.000 1.145 231 R CA 1.426 57.529 56.100 0.005 0.000 0.976 231 R CB -1.927 28.376 30.300 0.004 0.000 0.866 231 R HN 0.584 nan 8.270 nan 0.000 0.449 232 E N 0.767 120.970 120.200 0.005 0.000 2.110 232 E HA 0.005 4.355 4.350 0.001 0.000 0.193 232 E C 2.141 178.741 176.600 -0.000 0.000 0.988 232 E CA 1.568 57.969 56.400 0.002 0.000 0.804 232 E CB -0.189 29.515 29.700 0.006 0.000 0.745 232 E HN 0.421 nan 8.360 nan 0.000 0.458 233 L N 0.672 121.897 121.223 0.004 0.000 2.529 233 L HA -0.018 4.322 4.340 0.001 0.000 0.223 233 L C 2.077 178.944 176.870 -0.004 0.000 1.113 233 L CA -0.270 54.571 54.840 0.001 0.000 0.861 233 L CB -0.014 42.051 42.059 0.011 0.000 1.012 233 L HN 0.172 nan 8.230 nan 0.000 0.461 234 L N 0.849 122.071 121.223 -0.002 0.000 1.978 234 L HA -0.179 4.162 4.340 0.001 0.000 0.218 234 L C 0.167 177.030 176.870 -0.012 0.000 1.075 234 L CA 2.596 57.433 54.840 -0.004 0.000 0.767 234 L CB -2.421 39.637 42.059 -0.002 0.000 0.890 234 L HN 0.183 nan 8.230 nan 0.000 0.434 235 P HA -0.130 nan 4.420 nan 0.000 0.215 235 P C 2.172 179.449 177.300 -0.039 0.000 1.157 235 P CA 1.168 64.253 63.100 -0.026 0.000 0.874 235 P CB 0.026 31.711 31.700 -0.026 0.000 0.790 236 V N -0.787 119.101 119.914 -0.044 0.000 2.358 236 V HA -0.210 3.911 4.120 0.001 0.000 0.246 236 V C 2.493 178.553 176.094 -0.055 0.000 1.047 236 V CA 1.572 63.832 62.300 -0.067 0.000 1.035 236 V CB -1.239 30.545 31.823 -0.065 0.000 0.658 236 V HN 0.055 nan 8.190 nan 0.000 0.452 237 L N -0.035 121.171 121.223 -0.029 0.000 2.046 237 L HA -0.224 4.117 4.340 0.001 0.000 0.208 237 L C 2.621 179.486 176.870 -0.009 0.000 1.077 237 L CA 2.144 56.977 54.840 -0.012 0.000 0.747 237 L CB -0.552 41.507 42.059 -0.000 0.000 0.896 237 L HN 0.463 nan 8.230 nan 0.000 0.432 238 E N 0.412 120.605 120.200 -0.013 0.000 2.051 238 E HA -0.259 4.091 4.350 0.001 0.000 0.192 238 E C 2.206 178.798 176.600 -0.012 0.000 0.991 238 E CA 1.345 57.739 56.400 -0.009 0.000 0.799 238 E CB -0.052 29.642 29.700 -0.010 0.000 0.748 238 E HN 0.423 nan 8.360 nan 0.000 0.449 239 A N 0.644 123.445 122.820 -0.033 0.000 1.865 239 A HA -0.161 4.159 4.320 0.001 0.000 0.217 239 A C 2.482 180.046 177.584 -0.032 0.000 1.191 239 A CA 1.715 53.723 52.037 -0.048 0.000 0.623 239 A CB -0.915 18.027 19.000 -0.096 0.000 0.826 239 A HN 0.246 nan 8.150 nan 0.000 0.444 240 V N -0.106 119.784 119.914 -0.040 0.000 2.287 240 V HA -0.280 3.841 4.120 0.001 0.000 0.248 240 V C 3.074 179.212 176.094 0.073 0.000 1.053 240 V CA 2.077 64.398 62.300 0.035 0.000 1.027 240 V CB -1.277 30.566 31.823 0.034 0.000 0.646 240 V HN 0.638 nan 8.190 nan 0.000 0.447 241 A N -0.518 122.325 122.820 0.039 0.000 1.940 241 A HA -0.252 4.069 4.320 0.001 0.000 0.219 241 A C 2.357 179.964 177.584 0.038 0.000 1.176 241 A CA 2.036 54.095 52.037 0.037 0.000 0.631 241 A CB -0.488 18.526 19.000 0.022 0.000 0.814 241 A HN 0.402 nan 8.150 nan 0.000 0.446 242 K N 0.038 120.458 120.400 0.032 0.000 2.155 242 K HA 0.022 4.342 4.320 0.001 0.000 0.203 242 K C 1.917 178.547 176.600 0.050 0.000 1.052 242 K CA 1.244 57.550 56.287 0.031 0.000 0.948 242 K CB -0.336 32.175 32.500 0.019 0.000 0.728 242 K HN 0.375 nan 8.250 nan 0.000 0.448 243 A N 0.161 123.030 122.820 0.082 0.000 2.067 243 A HA 0.145 4.465 4.320 0.001 0.000 0.217 243 A C 1.171 178.814 177.584 0.098 0.000 1.156 243 A CA 1.076 53.188 52.037 0.124 0.000 0.683 243 A CB -0.377 18.780 19.000 0.262 0.000 0.808 243 A HN 0.436 nan 8.150 nan 0.000 0.455 244 G N -0.763 108.086 108.800 0.081 0.000 2.289 244 G HA2 -0.242 3.719 3.960 0.001 0.000 0.280 244 G HA3 -0.242 3.719 3.960 0.001 0.000 0.280 244 G C -0.096 174.830 174.900 0.044 0.000 1.089 244 G CA 0.744 45.875 45.100 0.051 0.000 0.939 244 G HN 0.723 nan 8.290 nan 0.000 0.499 245 K N -0.016 120.432 120.400 0.079 0.000 2.464 245 K HA 0.631 4.951 4.320 0.001 0.000 0.253 245 K C -2.476 174.168 176.600 0.073 0.000 0.933 245 K CA -2.280 54.028 56.287 0.036 0.000 0.801 245 K CB 2.429 34.916 32.500 -0.021 0.000 1.271 245 K HN -0.005 nan 8.250 nan 0.000 0.430 246 P HA 0.055 nan 4.420 nan 0.000 0.270 246 P C -1.414 175.928 177.300 0.071 0.000 1.223 246 P CA -0.477 62.640 63.100 0.028 0.000 0.785 246 P CB 0.460 32.156 31.700 -0.005 0.000 0.923 247 L N 1.943 123.193 121.223 0.044 0.000 2.431 247 L HA 0.609 4.950 4.340 0.001 0.000 0.266 247 L C -1.777 175.087 176.870 -0.011 0.000 0.978 247 L CA -0.956 53.919 54.840 0.060 0.000 0.822 247 L CB 1.843 43.935 42.059 0.056 0.000 1.310 247 L HN 0.133 nan 8.230 nan 0.000 0.409 248 L N 5.946 127.178 121.223 0.016 0.000 2.305 248 L HA 0.641 4.981 4.340 0.001 0.000 0.284 248 L C -1.201 175.673 176.870 0.006 0.000 1.013 248 L CA -0.062 54.772 54.840 -0.010 0.000 0.819 248 L CB 1.137 43.211 42.059 0.025 0.000 1.227 248 L HN 0.577 nan 8.230 nan 0.000 0.417 249 I N 6.617 127.172 120.570 -0.025 0.000 2.321 249 I HA 0.354 4.525 4.170 0.001 0.000 0.291 249 I C -0.477 175.666 176.117 0.043 0.000 0.998 249 I CA -0.267 61.036 61.300 0.005 0.000 1.227 249 I CB 1.183 39.178 38.000 -0.008 0.000 1.368 249 I HN 0.524 nan 8.210 nan 0.000 0.466 250 I N 6.640 127.241 120.570 0.051 0.000 2.359 250 I HA 0.572 4.743 4.170 0.001 0.000 0.284 250 I C 0.167 176.301 176.117 0.028 0.000 1.018 250 I CA -0.068 61.270 61.300 0.063 0.000 1.173 250 I CB 1.194 39.227 38.000 0.055 0.000 1.326 250 I HN 0.628 nan 8.210 nan 0.000 0.462 251 A N 4.828 127.671 122.820 0.039 0.000 2.483 251 A HA 0.458 4.778 4.320 0.001 0.000 0.286 251 A C 0.888 178.489 177.584 0.029 0.000 1.207 251 A CA -0.512 51.542 52.037 0.027 0.000 0.764 251 A CB 1.472 20.494 19.000 0.037 0.000 1.341 251 A HN 0.677 nan 8.150 nan 0.000 0.428 252 E N -0.606 119.609 120.200 0.025 0.000 2.058 252 E HA -0.166 4.184 4.350 0.001 0.000 0.194 252 E C -0.489 176.139 176.600 0.046 0.000 0.997 252 E CA 1.691 58.109 56.400 0.031 0.000 0.801 252 E CB 0.128 29.845 29.700 0.028 0.000 0.746 252 E HN 0.591 nan 8.360 nan 0.000 0.450 253 D N -1.946 118.484 120.400 0.050 0.000 2.663 253 D HA 0.226 4.867 4.640 0.001 0.000 0.233 253 D C -1.858 174.482 176.300 0.067 0.000 1.240 253 D CA -0.523 53.515 54.000 0.063 0.000 0.774 253 D CB 2.209 43.042 40.800 0.055 0.000 1.443 253 D HN -0.146 nan 8.370 nan 0.000 0.441 254 V N 2.935 122.901 119.914 0.087 0.000 2.409 254 V HA 0.531 4.652 4.120 0.001 0.000 0.290 254 V C -0.007 176.145 176.094 0.098 0.000 1.017 254 V CA -0.575 61.782 62.300 0.095 0.000 0.841 254 V CB 1.203 33.100 31.823 0.123 0.000 1.003 254 V HN 0.594 nan 8.190 nan 0.000 0.426 255 E N 3.218 123.463 120.200 0.075 0.000 2.446 255 E HA 0.820 5.171 4.350 0.001 0.000 0.267 255 E C 0.641 177.272 176.600 0.052 0.000 0.955 255 E CA -0.369 56.069 56.400 0.064 0.000 0.842 255 E CB 1.548 31.279 29.700 0.051 0.000 1.504 255 E HN 0.860 nan 8.360 nan 0.000 0.438 256 G N 0.337 109.162 108.800 0.042 0.000 2.672 256 G HA2 -0.512 3.448 3.960 0.001 0.000 0.324 256 G HA3 -0.512 3.448 3.960 0.001 0.000 0.324 256 G C 1.106 176.025 174.900 0.033 0.000 1.286 256 G CA 2.337 47.457 45.100 0.033 0.000 1.004 256 G HN 1.032 nan 8.290 nan 0.000 0.548 257 E N -0.368 119.849 120.200 0.028 0.000 2.110 257 E HA 0.149 4.499 4.350 0.001 0.000 0.193 257 E C 3.124 179.744 176.600 0.034 0.000 0.988 257 E CA 2.989 59.404 56.400 0.025 0.000 0.804 257 E CB -0.914 28.797 29.700 0.019 0.000 0.745 257 E HN 1.953 nan 8.360 nan 0.000 0.458 258 A N 0.335 123.179 122.820 0.041 0.000 1.865 258 A HA 0.031 4.352 4.320 0.001 0.000 0.217 258 A C 2.476 180.106 177.584 0.076 0.000 1.191 258 A CA 1.888 53.956 52.037 0.052 0.000 0.623 258 A CB -0.568 18.462 19.000 0.051 0.000 0.826 258 A HN 0.624 nan 8.150 nan 0.000 0.444 259 L N -0.264 121.012 121.223 0.088 0.000 2.046 259 L HA -0.063 4.278 4.340 0.001 0.000 0.208 259 L C 2.679 179.610 176.870 0.101 0.000 1.077 259 L CA 2.214 57.131 54.840 0.127 0.000 0.747 259 L CB -0.851 41.276 42.059 0.113 0.000 0.896 259 L HN 0.362 nan 8.230 nan 0.000 0.432 260 A N -1.576 121.277 122.820 0.055 0.000 1.908 260 A HA -0.208 4.113 4.320 0.001 0.000 0.218 260 A C 2.219 179.818 177.584 0.025 0.000 1.181 260 A CA 2.304 54.356 52.037 0.024 0.000 0.627 260 A CB -1.176 17.830 19.000 0.011 0.000 0.818 260 A HN 0.534 nan 8.150 nan 0.000 0.445 261 T N 0.353 114.931 114.554 0.040 0.000 2.951 261 T HA 0.018 4.369 4.350 0.001 0.000 0.268 261 T C 1.741 176.478 174.700 0.062 0.000 1.073 261 T CA 1.183 63.305 62.100 0.036 0.000 1.134 261 T CB -0.288 68.599 68.868 0.031 0.000 0.884 261 T HN 0.371 nan 8.240 nan 0.000 0.479 262 L N 0.586 121.874 121.223 0.108 0.000 2.056 262 L HA -0.039 4.301 4.340 0.001 0.000 0.207 262 L C 2.675 179.676 176.870 0.217 0.000 1.078 262 L CA 0.776 55.718 54.840 0.170 0.000 0.749 262 L CB -0.742 41.470 42.059 0.255 0.000 0.901 262 L HN 0.125 nan 8.230 nan 0.000 0.433 263 V N -0.632 119.387 119.914 0.174 0.000 2.295 263 V HA -0.268 3.853 4.120 0.001 0.000 0.246 263 V C 2.383 178.468 176.094 -0.014 0.000 1.049 263 V CA 1.756 64.097 62.300 0.067 0.000 1.024 263 V CB -0.196 31.582 31.823 -0.074 0.000 0.648 263 V HN 0.275 nan 8.190 nan 0.000 0.447 264 V N 0.478 120.373 119.914 -0.030 0.000 2.343 264 V HA -0.231 3.889 4.120 0.001 0.000 0.247 264 V C 2.256 178.343 176.094 -0.013 0.000 1.051 264 V CA 2.348 64.618 62.300 -0.051 0.000 1.036 264 V CB -0.586 31.211 31.823 -0.044 0.000 0.654 264 V HN 0.624 nan 8.190 nan 0.000 0.451 265 N N -0.383 118.330 118.700 0.021 0.000 2.270 265 N HA -0.110 4.631 4.740 0.001 0.000 0.181 265 N C 1.754 177.288 175.510 0.041 0.000 1.016 265 N CA 1.917 54.984 53.050 0.028 0.000 0.870 265 N CB -0.260 38.246 38.487 0.033 0.000 0.979 265 N HN 0.512 nan 8.380 nan 0.000 0.431 266 T N 1.348 115.947 114.554 0.075 0.000 2.857 266 T HA 0.055 4.406 4.350 0.001 0.000 0.266 266 T C 2.078 176.819 174.700 0.067 0.000 1.048 266 T CA 0.685 62.843 62.100 0.097 0.000 1.139 266 T CB 0.048 69.038 68.868 0.204 0.000 0.874 266 T HN 0.177 nan 8.240 nan 0.000 0.455 267 M N 0.561 120.180 119.600 0.031 0.000 2.175 267 M HA 0.012 4.493 4.480 0.001 0.000 0.264 267 M C 2.336 178.634 176.300 -0.003 0.000 1.063 267 M CA 1.434 56.732 55.300 -0.004 0.000 1.119 267 M CB -0.207 32.338 32.600 -0.092 0.000 1.377 267 M HN 0.068 nan 8.290 nan 0.000 0.415 268 R N -0.242 120.255 120.500 -0.004 0.000 2.276 268 R HA 0.063 4.404 4.340 0.001 0.000 0.203 268 R C 1.153 177.458 176.300 0.008 0.000 1.017 268 R CA 0.686 56.785 56.100 -0.002 0.000 1.010 268 R CB -0.027 30.269 30.300 -0.006 0.000 0.900 268 R HN 0.589 nan 8.270 nan 0.000 0.469 269 G N 0.834 109.644 108.800 0.018 0.000 2.132 269 G HA2 -0.249 3.712 3.960 0.001 0.000 0.234 269 G HA3 -0.249 3.712 3.960 0.001 0.000 0.234 269 G C 0.651 175.562 174.900 0.019 0.000 0.989 269 G CA 0.103 45.216 45.100 0.020 0.000 0.676 269 G HN 0.293 nan 8.290 nan 0.000 0.522 270 I N -0.411 120.171 120.570 0.019 0.000 2.406 270 I HA 0.123 4.293 4.170 0.001 0.000 0.249 270 I C 1.237 177.367 176.117 0.023 0.000 1.122 270 I CA 1.632 62.943 61.300 0.018 0.000 1.431 270 I CB 0.037 38.046 38.000 0.015 0.000 1.087 270 I HN 0.325 nan 8.210 nan 0.000 0.424 271 V N -2.758 117.173 119.914 0.028 0.000 2.888 271 V HA 0.363 4.484 4.120 0.001 0.000 0.309 271 V C -0.501 175.612 176.094 0.031 0.000 1.114 271 V CA -0.982 61.336 62.300 0.030 0.000 0.940 271 V CB 1.693 33.532 31.823 0.028 0.000 1.021 271 V HN -0.087 nan 8.190 nan 0.000 0.426 272 K N 2.931 123.346 120.400 0.025 0.000 2.290 272 K HA 0.688 5.009 4.320 0.001 0.000 0.250 272 K C -0.847 175.743 176.600 -0.015 0.000 1.092 272 K CA -0.131 56.166 56.287 0.017 0.000 1.006 272 K CB 0.079 32.587 32.500 0.015 0.000 1.549 272 K HN 0.917 nan 8.250 nan 0.000 0.436 273 V N 1.473 121.358 119.914 -0.049 0.000 2.881 273 V HA 0.942 5.063 4.120 0.001 0.000 0.316 273 V C -0.013 175.802 176.094 -0.465 0.000 1.070 273 V CA -0.795 61.403 62.300 -0.170 0.000 0.976 273 V CB 1.926 33.668 31.823 -0.134 0.000 1.038 273 V HN 0.883 nan 8.190 nan 0.000 0.446 274 A N 1.661 124.095 122.820 -0.642 0.000 2.517 274 A HA 0.929 5.250 4.320 0.001 0.000 0.297 274 A C -0.743 176.449 177.584 -0.653 0.000 1.050 274 A CA -0.116 51.282 52.037 -1.066 0.000 0.694 274 A CB 1.689 20.445 19.000 -0.406 0.000 1.277 274 A HN 1.630 nan 8.150 nan 0.000 0.400 275 A N 1.190 123.649 122.820 -0.601 0.000 2.355 275 A HA 0.882 5.203 4.320 0.001 0.000 0.317 275 A C -0.252 177.429 177.584 0.162 0.000 1.094 275 A CA -0.089 51.916 52.037 -0.053 0.000 0.764 275 A CB 1.245 20.294 19.000 0.081 0.000 1.230 275 A HN 2.304 nan 8.150 nan 0.000 0.448 276 V N -0.712 119.291 119.914 0.148 0.000 3.130 276 V HA 0.667 4.788 4.120 0.001 0.000 0.310 276 V C -0.530 175.668 176.094 0.172 0.000 1.158 276 V CA -1.266 61.147 62.300 0.190 0.000 1.029 276 V CB 1.520 33.475 31.823 0.219 0.000 1.057 276 V HN 0.846 nan 8.190 nan 0.000 0.436 277 K N 1.544 122.046 120.400 0.171 0.000 2.154 277 K HA 0.727 5.048 4.320 0.001 0.000 0.264 277 K C 0.250 176.913 176.600 0.104 0.000 1.008 277 K CA 0.159 56.521 56.287 0.124 0.000 0.937 277 K CB 1.427 33.992 32.500 0.109 0.000 1.002 277 K HN 1.114 nan 8.250 nan 0.000 0.469 278 A N 3.956 126.782 122.820 0.010 0.000 2.440 278 A HA 0.229 4.549 4.320 0.001 0.000 0.251 278 A C -2.114 175.385 177.584 -0.142 0.000 1.089 278 A CA -1.226 50.735 52.037 -0.127 0.000 0.779 278 A CB -0.407 18.530 19.000 -0.104 0.000 1.022 278 A HN 0.430 nan 8.150 nan 0.000 0.492 279 P HA 0.304 nan 4.420 nan 0.000 0.267 279 P C 0.915 178.154 177.300 -0.102 0.000 1.200 279 P CA 1.512 64.487 63.100 -0.209 0.000 0.772 279 P CB 0.388 31.831 31.700 -0.427 0.000 0.855 280 G N 1.980 110.777 108.800 -0.005 0.000 2.601 280 G HA2 -0.094 3.867 3.960 0.001 0.000 0.261 280 G HA3 -0.094 3.867 3.960 0.001 0.000 0.261 280 G C -0.599 174.359 174.900 0.097 0.000 1.289 280 G CA 0.302 45.396 45.100 -0.010 0.000 0.920 280 G HN 0.735 nan 8.290 nan 0.000 0.571 281 F N -3.233 116.712 119.950 -0.008 0.000 2.745 281 F HA 0.749 5.277 4.527 0.001 0.000 0.316 281 F C 1.120 176.918 175.800 -0.003 0.000 1.155 281 F CA 0.140 58.138 58.000 -0.003 0.000 0.937 281 F CB 0.666 39.671 39.000 0.008 0.000 1.361 281 F HN 2.379 nan 8.300 nan 0.000 0.472 282 G N 1.187 110.150 108.800 0.272 0.000 2.634 282 G HA2 -0.348 3.613 3.960 0.001 0.000 0.309 282 G HA3 -0.348 3.613 3.960 0.001 0.000 0.309 282 G C 0.361 175.263 174.900 0.003 0.000 1.265 282 G CA 0.975 46.166 45.100 0.152 0.000 0.998 282 G HN 0.888 nan 8.290 nan 0.000 0.551 283 D N -0.000 120.382 120.400 -0.030 0.000 2.178 283 D HA -0.008 4.632 4.640 0.001 0.000 0.202 283 D C 2.443 178.682 176.300 -0.102 0.000 0.974 283 D CA 1.125 55.094 54.000 -0.053 0.000 0.841 283 D CB -0.187 40.591 40.800 -0.037 0.000 0.953 283 D HN 0.433 nan 8.370 nan 0.000 0.478 284 R N 0.484 120.875 120.500 -0.181 0.000 2.115 284 R HA -0.049 4.292 4.340 0.001 0.000 0.230 284 R C 2.210 178.404 176.300 -0.177 0.000 1.111 284 R CA 0.868 56.845 56.100 -0.205 0.000 0.976 284 R CB 0.121 30.238 30.300 -0.306 0.000 0.870 284 R HN 0.030 nan 8.270 nan 0.000 0.445 285 R N 0.796 121.198 120.500 -0.163 0.000 2.066 285 R HA -0.115 4.226 4.340 0.001 0.000 0.232 285 R C 1.635 177.874 176.300 -0.101 0.000 1.131 285 R CA 1.812 57.840 56.100 -0.121 0.000 0.955 285 R CB -0.008 30.256 30.300 -0.061 0.000 0.851 285 R HN 0.107 nan 8.270 nan 0.000 0.432 286 K N 0.121 120.476 120.400 -0.075 0.000 2.057 286 K HA -0.068 4.253 4.320 0.001 0.000 0.207 286 K C 2.201 178.761 176.600 -0.067 0.000 1.049 286 K CA 1.346 57.597 56.287 -0.059 0.000 0.931 286 K CB -0.192 32.285 32.500 -0.039 0.000 0.714 286 K HN 0.277 nan 8.250 nan 0.000 0.440 287 A N 1.617 124.391 122.820 -0.075 0.000 1.902 287 A HA -0.137 4.184 4.320 0.001 0.000 0.217 287 A C 2.181 179.716 177.584 -0.082 0.000 1.181 287 A CA 1.457 53.451 52.037 -0.072 0.000 0.623 287 A CB -0.464 18.491 19.000 -0.075 0.000 0.818 287 A HN 0.174 nan 8.150 nan 0.000 0.443 288 M N -0.752 118.783 119.600 -0.107 0.000 2.229 288 M HA -0.066 4.414 4.480 0.001 0.000 0.264 288 M C 2.076 178.295 176.300 -0.134 0.000 1.063 288 M CA 1.127 56.351 55.300 -0.126 0.000 1.114 288 M CB -0.455 32.047 32.600 -0.163 0.000 1.387 288 M HN 0.373 nan 8.290 nan 0.000 0.420 289 L N -0.268 120.878 121.223 -0.127 0.000 2.046 289 L HA -0.237 4.104 4.340 0.001 0.000 0.208 289 L C 2.638 179.466 176.870 -0.070 0.000 1.077 289 L CA 1.184 55.958 54.840 -0.110 0.000 0.747 289 L CB -0.532 41.474 42.059 -0.088 0.000 0.896 289 L HN 0.288 nan 8.230 nan 0.000 0.432 290 Q N 0.179 119.944 119.800 -0.059 0.000 2.119 290 Q HA -0.203 4.137 4.340 0.001 0.000 0.201 290 Q C 1.705 177.684 176.000 -0.035 0.000 0.972 290 Q CA 1.658 57.437 55.803 -0.040 0.000 0.847 290 Q CB -0.134 28.583 28.738 -0.035 0.000 0.903 290 Q HN 0.388 nan 8.270 nan 0.000 0.433 291 D N -0.229 120.145 120.400 -0.044 0.000 2.123 291 D HA -0.160 4.481 4.640 0.001 0.000 0.196 291 D C 1.782 178.070 176.300 -0.019 0.000 0.992 291 D CA 1.369 55.349 54.000 -0.032 0.000 0.833 291 D CB -0.143 40.633 40.800 -0.039 0.000 0.954 291 D HN 0.390 nan 8.370 nan 0.000 0.455 292 I N 0.897 121.451 120.570 -0.027 0.000 2.439 292 I HA -0.162 4.008 4.170 0.001 0.000 0.251 292 I C 2.448 178.569 176.117 0.006 0.000 1.139 292 I CA 0.619 61.918 61.300 -0.002 0.000 1.438 292 I CB -0.124 37.867 38.000 -0.014 0.000 1.085 292 I HN -0.093 nan 8.210 nan 0.000 0.427 293 A N 0.647 123.463 122.820 -0.006 0.000 1.873 293 A HA -0.179 4.141 4.320 0.001 0.000 0.215 293 A C 2.405 179.993 177.584 0.007 0.000 1.186 293 A CA 2.379 54.417 52.037 0.002 0.000 0.616 293 A CB -1.079 17.917 19.000 -0.007 0.000 0.823 293 A HN 0.344 nan 8.150 nan 0.000 0.442 294 T N 0.107 114.660 114.554 -0.000 0.000 2.746 294 T HA -0.122 4.229 4.350 0.001 0.000 0.267 294 T C 1.842 176.547 174.700 0.007 0.000 1.039 294 T CA 1.490 63.591 62.100 0.002 0.000 1.142 294 T CB -0.351 68.514 68.868 -0.004 0.000 0.866 294 T HN 0.318 nan 8.240 nan 0.000 0.444 295 L N 1.769 122.998 121.223 0.010 0.000 2.046 295 L HA -0.056 4.284 4.340 0.001 0.000 0.208 295 L C 2.517 179.399 176.870 0.020 0.000 1.077 295 L CA 2.056 56.905 54.840 0.015 0.000 0.747 295 L CB -0.865 41.207 42.059 0.022 0.000 0.896 295 L HN 0.391 nan 8.230 nan 0.000 0.432 296 T N -3.771 110.799 114.554 0.027 0.000 3.107 296 T HA 0.295 4.646 4.350 0.001 0.000 0.249 296 T C 1.319 176.042 174.700 0.037 0.000 1.096 296 T CA 0.239 62.360 62.100 0.034 0.000 1.012 296 T CB -0.312 68.584 68.868 0.047 0.000 0.977 296 T HN 0.668 nan 8.240 nan 0.000 0.527 297 G N 0.457 109.275 108.800 0.029 0.000 2.225 297 G HA2 0.038 3.999 3.960 0.001 0.000 0.264 297 G HA3 0.038 3.999 3.960 0.001 0.000 0.264 297 G C 0.307 175.229 174.900 0.037 0.000 1.060 297 G CA -0.163 44.955 45.100 0.030 0.000 0.833 297 G HN 1.035 nan 8.290 nan 0.000 0.498 298 G N -1.761 107.058 108.800 0.032 0.000 2.820 298 G HA2 0.807 4.768 3.960 0.001 0.000 0.291 298 G HA3 0.807 4.768 3.960 0.001 0.000 0.291 298 G C -0.531 174.377 174.900 0.012 0.000 1.323 298 G CA 0.130 45.248 45.100 0.030 0.000 1.055 298 G HN 0.661 nan 8.290 nan 0.000 0.520 299 T N 0.024 114.581 114.554 0.004 0.000 2.881 299 T HA 0.418 4.769 4.350 0.001 0.000 0.290 299 T C -0.247 174.448 174.700 -0.009 0.000 1.000 299 T CA -0.259 61.838 62.100 -0.004 0.000 0.978 299 T CB 1.721 70.585 68.868 -0.007 0.000 0.997 299 T HN 0.357 nan 8.240 nan 0.000 0.443 300 V N 4.711 124.618 119.914 -0.012 0.000 2.508 300 V HA 0.194 4.315 4.120 0.001 0.000 0.281 300 V C 0.462 176.547 176.094 -0.014 0.000 1.041 300 V CA -0.617 61.674 62.300 -0.015 0.000 1.016 300 V CB 0.256 32.066 31.823 -0.020 0.000 0.984 300 V HN 0.706 nan 8.190 nan 0.000 0.478 301 I N 4.583 125.145 120.570 -0.014 0.000 2.311 301 I HA 0.165 4.336 4.170 0.001 0.000 0.297 301 I C 0.725 176.835 176.117 -0.010 0.000 1.131 301 I CA 0.669 61.962 61.300 -0.013 0.000 1.289 301 I CB -0.145 37.847 38.000 -0.013 0.000 1.446 301 I HN 0.560 nan 8.210 nan 0.000 0.524 302 S N 4.634 120.328 115.700 -0.010 0.000 2.537 302 S HA 0.128 4.598 4.470 0.001 0.000 0.275 302 S C 1.221 175.818 174.600 -0.005 0.000 1.272 302 S CA -0.503 57.692 58.200 -0.008 0.000 1.050 302 S CB 2.114 65.308 63.200 -0.010 0.000 0.961 302 S HN 0.599 nan 8.310 nan 0.000 0.496 303 E N 2.912 123.110 120.200 -0.003 0.000 2.038 303 E HA -0.219 4.131 4.350 0.001 0.000 0.195 303 E C 1.294 177.894 176.600 -0.000 0.000 1.000 303 E CA 1.930 58.330 56.400 0.000 0.000 0.803 303 E CB -0.114 29.588 29.700 0.003 0.000 0.750 303 E HN 0.688 nan 8.360 nan 0.000 0.448 304 E N 0.346 120.545 120.200 -0.000 0.000 2.153 304 E HA -0.128 4.222 4.350 0.001 0.000 0.194 304 E C 2.079 178.678 176.600 -0.002 0.000 0.988 304 E CA 1.067 57.467 56.400 -0.000 0.000 0.811 304 E CB -0.317 29.383 29.700 -0.000 0.000 0.746 304 E HN 0.351 nan 8.360 nan 0.000 0.466 305 L N -0.792 120.429 121.223 -0.003 0.000 2.395 305 L HA 0.135 4.475 4.340 0.001 0.000 0.218 305 L C 1.393 178.260 176.870 -0.004 0.000 1.130 305 L CA 0.673 55.511 54.840 -0.004 0.000 0.826 305 L CB -0.397 41.659 42.059 -0.006 0.000 0.941 305 L HN 0.446 nan 8.230 nan 0.000 0.451 306 G N -0.205 108.593 108.800 -0.003 0.000 2.144 306 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 306 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 306 G C 0.251 175.148 174.900 -0.004 0.000 0.988 306 G CA -0.291 44.807 45.100 -0.003 0.000 0.659 306 G HN 0.187 nan 8.290 nan 0.000 0.522 307 M N 0.683 120.280 119.600 -0.005 0.000 2.238 307 M HA 0.359 4.840 4.480 0.001 0.000 0.347 307 M C 0.415 176.711 176.300 -0.007 0.000 1.173 307 M CA 0.335 55.631 55.300 -0.007 0.000 1.147 307 M CB 0.598 33.192 32.600 -0.009 0.000 1.547 307 M HN -0.100 nan 8.290 nan 0.000 0.455 308 K N 2.393 122.787 120.400 -0.009 0.000 2.164 308 K HA 0.334 4.654 4.320 0.001 0.000 0.258 308 K C 0.500 177.094 176.600 -0.011 0.000 0.951 308 K CA -0.691 55.591 56.287 -0.008 0.000 0.844 308 K CB 1.810 34.306 32.500 -0.008 0.000 1.099 308 K HN 0.544 nan 8.250 nan 0.000 0.435 309 L N 2.139 123.356 121.223 -0.010 0.000 2.093 309 L HA -0.122 4.219 4.340 0.001 0.000 0.208 309 L C 1.733 178.592 176.870 -0.018 0.000 1.085 309 L CA 1.636 56.468 54.840 -0.013 0.000 0.755 309 L CB -0.936 41.118 42.059 -0.008 0.000 0.904 309 L HN 0.652 nan 8.230 nan 0.000 0.435 310 E N 0.051 120.243 120.200 -0.014 0.000 2.147 310 E HA -0.226 4.125 4.350 0.001 0.000 0.199 310 E C 1.908 178.496 176.600 -0.020 0.000 1.005 310 E CA 1.318 57.708 56.400 -0.015 0.000 0.810 310 E CB -0.110 29.584 29.700 -0.010 0.000 0.736 310 E HN 0.363 nan 8.360 nan 0.000 0.460 311 K N -0.210 120.177 120.400 -0.021 0.000 2.374 311 K HA 0.284 4.605 4.320 0.001 0.000 0.196 311 K C 0.063 176.644 176.600 -0.032 0.000 1.023 311 K CA 0.054 56.327 56.287 -0.024 0.000 1.103 311 K CB 0.731 33.220 32.500 -0.018 0.000 0.848 311 K HN 0.040 nan 8.250 nan 0.000 0.528 312 A N 2.109 124.907 122.820 -0.037 0.000 2.520 312 A HA 0.100 4.421 4.320 0.001 0.000 0.245 312 A C 0.646 178.189 177.584 -0.069 0.000 1.072 312 A CA 0.159 52.167 52.037 -0.049 0.000 0.761 312 A CB -0.008 18.962 19.000 -0.049 0.000 1.004 312 A HN 0.297 nan 8.150 nan 0.000 0.499 313 T N 0.056 114.563 114.554 -0.078 0.000 2.844 313 T HA 0.545 4.896 4.350 0.001 0.000 0.274 313 T C 1.106 175.707 174.700 -0.164 0.000 0.991 313 T CA -0.647 61.393 62.100 -0.101 0.000 0.983 313 T CB 0.406 69.232 68.868 -0.070 0.000 1.310 313 T HN 0.329 nan 8.240 nan 0.000 0.596 314 L N 0.195 121.296 121.223 -0.202 0.000 2.291 314 L HA -0.006 4.335 4.340 0.001 0.000 0.214 314 L C 2.944 179.711 176.870 -0.171 0.000 1.120 314 L CA 0.811 55.446 54.840 -0.342 0.000 0.799 314 L CB -0.659 41.212 42.059 -0.314 0.000 0.925 314 L HN 0.674 nan 8.230 nan 0.000 0.446 315 E N -0.869 119.286 120.200 -0.075 0.000 2.216 315 E HA -0.154 4.197 4.350 0.001 0.000 0.192 315 E C 1.471 178.062 176.600 -0.014 0.000 0.988 315 E CA 0.856 57.247 56.400 -0.015 0.000 0.834 315 E CB -0.258 29.437 29.700 -0.008 0.000 0.772 315 E HN 0.536 nan 8.360 nan 0.000 0.479 316 D N -0.034 120.340 120.400 -0.043 0.000 2.234 316 D HA 0.043 4.683 4.640 0.001 0.000 0.205 316 D C 0.665 176.951 176.300 -0.022 0.000 0.962 316 D CA 0.406 54.387 54.000 -0.032 0.000 0.855 316 D CB -0.108 40.665 40.800 -0.044 0.000 0.951 316 D HN 0.297 nan 8.370 nan 0.000 0.500 317 L N 0.705 121.902 121.223 -0.044 0.000 2.349 317 L HA 0.368 4.709 4.340 0.001 0.000 0.275 317 L C 1.327 178.272 176.870 0.124 0.000 1.115 317 L CA -0.650 54.197 54.840 0.010 0.000 0.820 317 L CB 1.119 43.116 42.059 -0.103 0.000 1.135 317 L HN -0.121 nan 8.230 nan 0.000 0.445 318 G N 2.173 111.046 108.800 0.122 0.000 2.580 318 G HA2 0.542 4.503 3.960 0.001 0.000 0.278 318 G HA3 0.542 4.503 3.960 0.001 0.000 0.278 318 G C -0.781 174.215 174.900 0.160 0.000 1.212 318 G CA -0.353 44.817 45.100 0.118 0.000 0.939 318 G HN 0.651 nan 8.290 nan 0.000 0.513 319 Q N -1.551 118.303 119.800 0.090 0.000 2.501 319 Q HA 0.663 5.003 4.340 0.001 0.000 0.288 319 Q C -0.822 175.180 176.000 0.003 0.000 1.051 319 Q CA -0.877 54.941 55.803 0.025 0.000 0.788 319 Q CB 2.625 31.337 28.738 -0.043 0.000 1.469 319 Q HN 0.886 nan 8.270 nan 0.000 0.416 320 A N -0.102 122.702 122.820 -0.026 0.000 2.599 320 A HA 0.465 4.786 4.320 0.001 0.000 0.290 320 A C -0.055 177.507 177.584 -0.037 0.000 1.101 320 A CA -0.317 51.709 52.037 -0.018 0.000 0.674 320 A CB 1.505 20.507 19.000 0.003 0.000 1.277 320 A HN 0.416 nan 8.150 nan 0.000 0.419 321 K N -0.080 120.304 120.400 -0.028 0.000 2.025 321 K HA 0.074 4.395 4.320 0.001 0.000 0.207 321 K C 0.865 177.446 176.600 -0.031 0.000 1.049 321 K CA 2.086 58.353 56.287 -0.033 0.000 0.933 321 K CB -0.246 32.240 32.500 -0.023 0.000 0.714 321 K HN 0.910 nan 8.250 nan 0.000 0.438 322 R N -1.356 119.131 120.500 -0.022 0.000 2.680 322 R HA 0.494 4.835 4.340 0.001 0.000 0.269 322 R C -2.076 174.216 176.300 -0.014 0.000 1.026 322 R CA -0.621 55.468 56.100 -0.019 0.000 0.889 322 R CB 2.480 32.770 30.300 -0.017 0.000 1.241 322 R HN 0.128 nan 8.270 nan 0.000 0.463 323 V N 3.381 123.287 119.914 -0.013 0.000 2.531 323 V HA 0.488 4.609 4.120 0.001 0.000 0.301 323 V C -0.855 175.230 176.094 -0.015 0.000 1.034 323 V CA -0.708 61.584 62.300 -0.013 0.000 0.865 323 V CB 2.023 33.843 31.823 -0.005 0.000 0.995 323 V HN 0.503 nan 8.190 nan 0.000 0.424 324 V N 6.499 126.397 119.914 -0.027 0.000 2.407 324 V HA 0.546 4.667 4.120 0.001 0.000 0.291 324 V C -0.415 175.661 176.094 -0.030 0.000 1.018 324 V CA -0.343 61.946 62.300 -0.017 0.000 0.842 324 V CB 1.653 33.465 31.823 -0.018 0.000 0.996 324 V HN 0.701 nan 8.190 nan 0.000 0.426 325 I N 4.760 125.340 120.570 0.017 0.000 2.406 325 I HA 0.570 4.741 4.170 0.001 0.000 0.290 325 I C 0.664 176.848 176.117 0.111 0.000 0.999 325 I CA -0.262 61.061 61.300 0.038 0.000 1.124 325 I CB 2.140 40.208 38.000 0.113 0.000 1.289 325 I HN 0.715 nan 8.210 nan 0.000 0.441 326 T N 1.114 115.684 114.554 0.026 0.000 2.876 326 T HA 0.340 4.691 4.350 0.001 0.000 0.277 326 T C 1.012 175.598 174.700 -0.190 0.000 0.997 326 T CA -0.603 61.517 62.100 0.034 0.000 0.966 326 T CB 1.568 70.423 68.868 -0.021 0.000 1.312 326 T HN 0.571 nan 8.240 nan 0.000 0.598 327 K N 0.348 120.588 120.400 -0.266 0.000 2.044 327 K HA -0.148 4.173 4.320 0.001 0.000 0.210 327 K C 1.180 177.505 176.600 -0.459 0.000 1.049 327 K CA 2.320 58.240 56.287 -0.612 0.000 0.927 327 K CB -0.371 31.989 32.500 -0.232 0.000 0.713 327 K HN 0.655 nan 8.250 nan 0.000 0.443 328 D N -0.819 119.441 120.400 -0.233 0.000 2.469 328 D HA 0.058 4.698 4.640 0.001 0.000 0.213 328 D C -0.196 176.032 176.300 -0.119 0.000 1.135 328 D CA 0.432 54.340 54.000 -0.153 0.000 0.834 328 D CB 0.945 41.689 40.800 -0.093 0.000 1.009 328 D HN 0.411 nan 8.370 nan 0.000 0.507 329 T N -1.805 112.664 114.554 -0.141 0.000 2.896 329 T HA 0.591 4.941 4.350 0.001 0.000 0.297 329 T C -0.455 174.097 174.700 -0.247 0.000 1.108 329 T CA -0.494 61.502 62.100 -0.174 0.000 1.004 329 T CB 2.671 71.456 68.868 -0.139 0.000 1.159 329 T HN -0.295 nan 8.240 nan 0.000 0.499 330 T N 1.973 116.247 114.554 -0.467 0.000 2.848 330 T HA 0.673 5.024 4.350 0.001 0.000 0.285 330 T C -0.851 173.540 174.700 -0.516 0.000 0.995 330 T CA -0.569 61.196 62.100 -0.557 0.000 0.970 330 T CB 1.690 70.011 68.868 -0.912 0.000 0.976 330 T HN 0.833 nan 8.240 nan 0.000 0.441 331 T N 3.376 117.772 114.554 -0.263 0.000 2.840 331 T HA 0.536 4.886 4.350 0.001 0.000 0.287 331 T C -0.244 174.409 174.700 -0.078 0.000 0.991 331 T CA -0.493 61.515 62.100 -0.154 0.000 0.964 331 T CB 0.628 69.440 68.868 -0.093 0.000 0.954 331 T HN 0.438 nan 8.240 nan 0.000 0.438 332 I N 4.205 124.759 120.570 -0.027 0.000 2.330 332 I HA 0.396 4.566 4.170 0.001 0.000 0.286 332 I C -0.252 175.872 176.117 0.012 0.000 1.025 332 I CA -0.597 60.713 61.300 0.016 0.000 1.197 332 I CB 0.747 38.791 38.000 0.073 0.000 1.358 332 I HN 0.478 nan 8.210 nan 0.000 0.467 333 I N 5.857 126.427 120.570 0.000 0.000 2.331 333 I HA 0.203 4.374 4.170 0.001 0.000 0.292 333 I C -0.394 175.723 176.117 -0.001 0.000 0.998 333 I CA -0.362 60.937 61.300 -0.002 0.000 1.267 333 I CB 0.715 38.710 38.000 -0.009 0.000 1.386 333 I HN 0.554 nan 8.210 nan 0.000 0.476 334 D N 4.590 124.990 120.400 0.001 0.000 2.956 334 D HA -0.121 4.519 4.640 0.001 0.000 0.240 334 D C 0.429 176.730 176.300 0.002 0.000 1.141 334 D CA 0.968 54.968 54.000 -0.000 0.000 0.820 334 D CB -0.848 39.948 40.800 -0.007 0.000 0.988 334 D HN 0.834 nan 8.370 nan 0.000 0.417 335 G N -0.352 108.454 108.800 0.010 0.000 2.630 335 G HA2 0.338 4.299 3.960 0.001 0.000 0.236 335 G HA3 0.338 4.299 3.960 0.001 0.000 0.236 335 G C 1.345 176.250 174.900 0.007 0.000 1.248 335 G CA -0.134 44.974 45.100 0.014 0.000 0.844 335 G HN 0.753 nan 8.290 nan 0.000 0.588 336 V N 0.354 120.273 119.914 0.008 0.000 3.444 336 V HA 0.452 4.573 4.120 0.001 0.000 0.308 336 V C 1.229 177.329 176.094 0.010 0.000 1.371 336 V CA 0.215 62.518 62.300 0.005 0.000 1.141 336 V CB -0.667 31.155 31.823 -0.002 0.000 1.037 336 V HN 0.793 nan 8.190 nan 0.000 0.433 337 G N 0.938 109.746 108.800 0.013 0.000 2.699 337 G HA2 0.279 4.240 3.960 0.001 0.000 0.246 337 G HA3 0.279 4.240 3.960 0.001 0.000 0.246 337 G C -0.220 174.686 174.900 0.009 0.000 1.219 337 G CA -0.483 44.625 45.100 0.013 0.000 0.866 337 G HN 0.662 nan 8.290 nan 0.000 0.572 338 E N 0.286 120.490 120.200 0.008 0.000 2.376 338 E HA 0.086 4.437 4.350 0.001 0.000 0.266 338 E C 0.643 177.245 176.600 0.003 0.000 1.009 338 E CA -0.034 56.369 56.400 0.005 0.000 0.902 338 E CB 1.383 31.086 29.700 0.005 0.000 0.972 338 E HN 0.556 nan 8.360 nan 0.000 0.439 339 E N 2.267 122.469 120.200 0.002 0.000 2.085 339 E HA -0.254 4.097 4.350 0.001 0.000 0.194 339 E C 1.894 178.494 176.600 0.000 0.000 0.994 339 E CA 1.769 58.170 56.400 0.001 0.000 0.801 339 E CB -0.090 29.610 29.700 0.000 0.000 0.743 339 E HN 0.654 nan 8.360 nan 0.000 0.453 340 A N 0.730 123.550 122.820 0.000 0.000 1.930 340 A HA -0.035 4.285 4.320 0.001 0.000 0.217 340 A C 2.317 179.900 177.584 -0.001 0.000 1.175 340 A CA 1.618 53.655 52.037 -0.001 0.000 0.627 340 A CB -0.671 18.328 19.000 -0.001 0.000 0.815 340 A HN 0.291 nan 8.150 nan 0.000 0.443 341 A N 0.138 122.958 122.820 -0.000 0.000 1.873 341 A HA -0.049 4.272 4.320 0.001 0.000 0.215 341 A C 2.094 179.677 177.584 -0.002 0.000 1.186 341 A CA 1.462 53.498 52.037 -0.001 0.000 0.616 341 A CB -0.590 18.410 19.000 0.001 0.000 0.823 341 A HN 0.479 nan 8.150 nan 0.000 0.442 342 I N -0.661 119.909 120.570 -0.001 0.000 2.226 342 I HA -0.265 3.905 4.170 0.001 0.000 0.245 342 I C 2.776 178.891 176.117 -0.003 0.000 1.100 342 I CA 1.121 62.420 61.300 -0.001 0.000 1.374 342 I CB -0.367 37.634 38.000 0.001 0.000 1.057 342 I HN 0.346 nan 8.210 nan 0.000 0.413 343 Q N 0.687 120.486 119.800 -0.003 0.000 2.050 343 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 343 Q C 2.374 178.371 176.000 -0.005 0.000 0.980 343 Q CA 1.942 57.743 55.803 -0.004 0.000 0.840 343 Q CB -0.664 28.072 28.738 -0.003 0.000 0.898 343 Q HN 0.608 nan 8.270 nan 0.000 0.424 344 G N 0.600 109.397 108.800 -0.005 0.000 2.432 344 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 344 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 344 G C 1.639 176.534 174.900 -0.008 0.000 1.135 344 G CA 0.987 46.083 45.100 -0.006 0.000 0.767 344 G HN 0.229 nan 8.290 nan 0.000 0.550 345 R N 0.207 120.702 120.500 -0.009 0.000 2.075 345 R HA 0.043 4.383 4.340 0.001 0.000 0.232 345 R C 2.567 178.859 176.300 -0.014 0.000 1.126 345 R CA 1.288 57.381 56.100 -0.012 0.000 0.963 345 R CB -0.889 29.403 30.300 -0.012 0.000 0.858 345 R HN 0.202 nan 8.270 nan 0.000 0.435 346 V N 0.781 120.688 119.914 -0.012 0.000 2.427 346 V HA -0.160 3.960 4.120 0.001 0.000 0.248 346 V C 2.295 178.381 176.094 -0.013 0.000 1.051 346 V CA 1.792 64.084 62.300 -0.013 0.000 1.048 346 V CB -0.797 31.020 31.823 -0.010 0.000 0.666 346 V HN 0.520 nan 8.190 nan 0.000 0.456 347 A N -1.054 121.759 122.820 -0.011 0.000 1.933 347 A HA -0.282 4.038 4.320 0.001 0.000 0.218 347 A C 2.187 179.764 177.584 -0.012 0.000 1.175 347 A CA 1.864 53.895 52.037 -0.010 0.000 0.628 347 A CB -0.457 18.538 19.000 -0.008 0.000 0.814 347 A HN 0.593 nan 8.150 nan 0.000 0.444 348 Q N -0.588 119.204 119.800 -0.013 0.000 2.061 348 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 348 Q C 2.054 178.042 176.000 -0.019 0.000 0.984 348 Q CA 1.724 57.518 55.803 -0.015 0.000 0.846 348 Q CB -0.320 28.408 28.738 -0.016 0.000 0.902 348 Q HN 0.779 nan 8.270 nan 0.000 0.421 349 I N 0.123 120.680 120.570 -0.022 0.000 2.315 349 I HA -0.274 3.896 4.170 0.001 0.000 0.248 349 I C 2.258 178.360 176.117 -0.024 0.000 1.117 349 I CA 1.054 62.337 61.300 -0.027 0.000 1.404 349 I CB -0.245 37.737 38.000 -0.031 0.000 1.071 349 I HN 0.127 nan 8.210 nan 0.000 0.419 350 R N 0.253 120.741 120.500 -0.019 0.000 2.081 350 R HA -0.205 4.136 4.340 0.001 0.000 0.235 350 R C 2.469 178.760 176.300 -0.015 0.000 1.131 350 R CA 1.640 57.730 56.100 -0.017 0.000 0.960 350 R CB -0.709 29.583 30.300 -0.013 0.000 0.856 350 R HN 0.292 nan 8.270 nan 0.000 0.436 351 Q N 1.078 120.870 119.800 -0.014 0.000 2.061 351 Q HA -0.245 4.095 4.340 0.001 0.000 0.204 351 Q C 2.084 178.076 176.000 -0.013 0.000 0.984 351 Q CA 2.125 57.920 55.803 -0.012 0.000 0.846 351 Q CB -0.206 28.525 28.738 -0.011 0.000 0.902 351 Q HN 0.606 nan 8.270 nan 0.000 0.421 352 Q N -0.488 119.302 119.800 -0.017 0.000 2.084 352 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 352 Q C 2.272 178.261 176.000 -0.019 0.000 0.978 352 Q CA 1.841 57.633 55.803 -0.019 0.000 0.844 352 Q CB -0.301 28.421 28.738 -0.026 0.000 0.898 352 Q HN 0.579 nan 8.270 nan 0.000 0.426 353 I N 0.969 121.526 120.570 -0.022 0.000 2.194 353 I HA -0.299 3.871 4.170 0.001 0.000 0.246 353 I C 2.093 178.203 176.117 -0.013 0.000 1.093 353 I CA 0.999 62.286 61.300 -0.021 0.000 1.355 353 I CB -0.212 37.775 38.000 -0.023 0.000 1.046 353 I HN 0.193 nan 8.210 nan 0.000 0.413 354 E N 0.831 121.025 120.200 -0.011 0.000 2.118 354 E HA -0.225 4.126 4.350 0.001 0.000 0.195 354 E C 1.858 178.455 176.600 -0.004 0.000 0.992 354 E CA 1.299 57.695 56.400 -0.007 0.000 0.804 354 E CB -0.326 29.371 29.700 -0.006 0.000 0.741 354 E HN 0.595 nan 8.360 nan 0.000 0.458 355 E N 0.364 120.561 120.200 -0.006 0.000 2.489 355 E HA 0.191 4.541 4.350 0.001 0.000 0.193 355 E C 0.313 176.912 176.600 -0.001 0.000 1.057 355 E CA -0.023 56.376 56.400 -0.003 0.000 0.866 355 E CB 0.355 30.052 29.700 -0.004 0.000 0.916 355 E HN 0.079 nan 8.360 nan 0.000 0.500 356 A N 1.243 124.062 122.820 -0.002 0.000 2.445 356 A HA 0.118 4.439 4.320 0.001 0.000 0.242 356 A C 1.192 178.782 177.584 0.010 0.000 1.075 356 A CA 0.168 52.207 52.037 0.002 0.000 0.777 356 A CB 0.229 19.226 19.000 -0.005 0.000 1.013 356 A HN 0.198 nan 8.150 nan 0.000 0.493 357 T N -1.663 112.903 114.554 0.019 0.000 3.054 357 T HA 0.405 4.755 4.350 0.001 0.000 0.255 357 T C 0.399 175.120 174.700 0.034 0.000 1.035 357 T CA 0.474 62.588 62.100 0.023 0.000 0.941 357 T CB -0.292 68.590 68.868 0.023 0.000 1.026 357 T HN 1.046 nan 8.240 nan 0.000 0.533 358 S N -0.686 115.041 115.700 0.044 0.000 2.556 358 S HA 0.432 4.903 4.470 0.001 0.000 0.271 358 S C -0.414 174.226 174.600 0.066 0.000 1.135 358 S CA -0.579 57.661 58.200 0.066 0.000 0.858 358 S CB 1.729 64.994 63.200 0.108 0.000 1.114 358 S HN -0.003 nan 8.310 nan 0.000 0.468 359 D N 1.233 121.678 120.400 0.075 0.000 2.183 359 D HA -0.014 4.627 4.640 0.001 0.000 0.203 359 D C 1.290 177.640 176.300 0.083 0.000 0.969 359 D CA 1.175 55.212 54.000 0.062 0.000 0.842 359 D CB -0.221 40.613 40.800 0.056 0.000 0.957 359 D HN 0.655 nan 8.370 nan 0.000 0.484 360 Y N 2.010 122.312 120.300 0.002 0.000 2.114 360 Y HA -0.210 4.340 4.550 0.001 0.000 0.284 360 Y C 1.646 177.543 175.900 -0.004 0.000 1.143 360 Y CA 1.743 59.844 58.100 0.002 0.000 1.135 360 Y CB -0.215 38.249 38.460 0.007 0.000 0.980 360 Y HN -0.182 nan 8.280 nan 0.000 0.499 361 D N -0.178 120.222 120.400 0.000 0.000 2.104 361 D HA -0.167 4.474 4.640 0.001 0.000 0.194 361 D C 2.276 178.505 176.300 -0.118 0.000 0.994 361 D CA 1.746 55.690 54.000 -0.093 0.000 0.830 361 D CB -0.283 40.527 40.800 0.017 0.000 0.959 361 D HN 0.356 nan 8.370 nan 0.000 0.452 362 R N 0.359 120.823 120.500 -0.060 0.000 2.096 362 R HA -0.099 4.241 4.340 0.001 0.000 0.235 362 R C 2.355 178.608 176.300 -0.080 0.000 1.127 362 R CA 1.195 57.263 56.100 -0.055 0.000 0.968 362 R CB -0.310 29.977 30.300 -0.023 0.000 0.861 362 R HN 0.067 nan 8.270 nan 0.000 0.440 363 E N 0.869 121.010 120.200 -0.098 0.000 2.051 363 E HA -0.147 4.204 4.350 0.001 0.000 0.192 363 E C 1.763 178.269 176.600 -0.155 0.000 0.991 363 E CA 1.264 57.602 56.400 -0.104 0.000 0.799 363 E CB 0.005 29.657 29.700 -0.081 0.000 0.748 363 E HN 0.226 nan 8.360 nan 0.000 0.449 364 K N 0.151 120.385 120.400 -0.276 0.000 2.097 364 K HA 0.012 4.332 4.320 0.001 0.000 0.206 364 K C 2.390 178.885 176.600 -0.176 0.000 1.049 364 K CA 1.063 57.180 56.287 -0.282 0.000 0.933 364 K CB -0.666 31.555 32.500 -0.465 0.000 0.717 364 K HN 0.338 nan 8.250 nan 0.000 0.442 365 L N 1.264 122.397 121.223 -0.149 0.000 2.056 365 L HA -0.237 4.104 4.340 0.001 0.000 0.207 365 L C 3.131 179.957 176.870 -0.074 0.000 1.078 365 L CA 1.775 56.556 54.840 -0.099 0.000 0.749 365 L CB -0.899 41.112 42.059 -0.080 0.000 0.901 365 L HN 0.284 nan 8.230 nan 0.000 0.433 366 Q N 0.123 119.881 119.800 -0.070 0.000 2.135 366 Q HA -0.280 4.061 4.340 0.001 0.000 0.204 366 Q C 1.960 177.934 176.000 -0.044 0.000 0.981 366 Q CA 1.908 57.681 55.803 -0.049 0.000 0.856 366 Q CB -0.802 27.911 28.738 -0.042 0.000 0.902 366 Q HN 0.584 nan 8.270 nan 0.000 0.425 367 E N -0.194 119.973 120.200 -0.056 0.000 2.049 367 E HA -0.235 4.116 4.350 0.001 0.000 0.198 367 E C 2.383 178.964 176.600 -0.031 0.000 1.007 367 E CA 1.369 57.743 56.400 -0.042 0.000 0.809 367 E CB -0.099 29.567 29.700 -0.056 0.000 0.749 367 E HN 0.629 nan 8.360 nan 0.000 0.450 368 R N 0.090 120.564 120.500 -0.045 0.000 2.096 368 R HA -0.173 4.167 4.340 0.001 0.000 0.240 368 R C 2.478 178.764 176.300 -0.024 0.000 1.139 368 R CA 1.522 57.600 56.100 -0.037 0.000 0.952 368 R CB -0.525 29.742 30.300 -0.054 0.000 0.854 368 R HN 0.087 nan 8.270 nan 0.000 0.436 369 V N 0.963 120.862 119.914 -0.026 0.000 2.287 369 V HA -0.290 3.830 4.120 0.001 0.000 0.248 369 V C 2.457 178.546 176.094 -0.010 0.000 1.053 369 V CA 2.074 64.363 62.300 -0.018 0.000 1.027 369 V CB -0.800 31.012 31.823 -0.019 0.000 0.646 369 V HN 0.470 nan 8.190 nan 0.000 0.447 370 A N -0.538 122.276 122.820 -0.010 0.000 1.933 370 A HA -0.258 4.063 4.320 0.001 0.000 0.218 370 A C 2.276 179.863 177.584 0.005 0.000 1.175 370 A CA 2.086 54.120 52.037 -0.004 0.000 0.628 370 A CB -0.438 18.559 19.000 -0.005 0.000 0.814 370 A HN 0.570 nan 8.150 nan 0.000 0.444 371 K N -0.585 119.821 120.400 0.009 0.000 2.057 371 K HA 0.046 4.367 4.320 0.001 0.000 0.206 371 K C 1.827 178.442 176.600 0.024 0.000 1.050 371 K CA 1.168 57.471 56.287 0.026 0.000 0.935 371 K CB -0.282 32.241 32.500 0.039 0.000 0.715 371 K HN 0.446 nan 8.250 nan 0.000 0.439 372 L N 0.284 121.514 121.223 0.012 0.000 2.056 372 L HA -0.138 4.203 4.340 0.001 0.000 0.207 372 L C 2.498 179.373 176.870 0.008 0.000 1.078 372 L CA 0.966 55.812 54.840 0.010 0.000 0.749 372 L CB -0.447 41.612 42.059 0.001 0.000 0.901 372 L HN 0.205 nan 8.230 nan 0.000 0.433 373 A N 0.145 122.968 122.820 0.004 0.000 1.940 373 A HA -0.165 4.156 4.320 0.001 0.000 0.219 373 A C 2.346 179.933 177.584 0.005 0.000 1.176 373 A CA 1.811 53.849 52.037 0.003 0.000 0.631 373 A CB -1.213 17.787 19.000 -0.000 0.000 0.814 373 A HN 0.462 nan 8.150 nan 0.000 0.446 374 G N -0.830 107.974 108.800 0.008 0.000 2.422 374 G HA2 0.086 4.047 3.960 0.001 0.000 0.218 374 G HA3 0.086 4.047 3.960 0.001 0.000 0.218 374 G C 1.437 176.343 174.900 0.010 0.000 1.140 374 G CA 1.121 46.226 45.100 0.008 0.000 0.775 374 G HN 0.701 nan 8.290 nan 0.000 0.545 375 G N 0.510 109.319 108.800 0.016 0.000 2.443 375 G HA2 0.135 4.096 3.960 0.001 0.000 0.219 375 G HA3 0.135 4.096 3.960 0.001 0.000 0.219 375 G C 1.134 176.040 174.900 0.011 0.000 1.131 375 G CA 1.018 46.129 45.100 0.018 0.000 0.775 375 G HN 0.685 nan 8.290 nan 0.000 0.547 376 V N 0.000 119.919 119.914 0.008 0.000 2.409 376 V HA 0.000 4.121 4.120 0.001 0.000 0.244 376 V CA 0.000 62.303 62.300 0.004 0.000 1.235 376 V CB 0.000 31.825 31.823 0.003 0.000 1.184 376 V HN 0.000 nan 8.190 nan 0.000 0.556