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 2qqo_1_B DATA FIRST_RESID 148 DATA SEQUENCE DcSKNFTSPN GTIESPGFPE KYPHNLDcTF TILAKPKMEI ILQFLIFDLE DATA SEQUENCE HXXXXXXXXD cKYDWLDIWD GIPHVGPLIG KYcGTKTPSE LRSSTGILSL DATA SEQUENCE TFHTDMAVAK DGFSARYYLV HXXXXXXXQc NVPLGMESGR IANEQISASS DATA SEQUENCE TYSDGRWTPQ QSRLHGDDNG WTPNLDSNKE YLQVDLRFLT MLTAIATQGA DATA SEQUENCE ISRETQNGYY VKSYKLEVST NGEDWMVYRH GKNHKVFQAN NDATEVVLNK DATA SEQUENCE LHAPLLTRFV RIRPQTWHSG IALRLELFGc RVTDAPcSNM LGMLSGLIAD DATA SEQUENCE SQISASSTQE YLWSPSAARL VSSRSGWFPR IPQAQPGEEW LQVDLGTPKT DATA SEQUENCE VKGVIIQGAR GGDSXXXXXA RAFVRKFKVS YSLNGKDWEY IQDPRTQQPK DATA SEQUENCE LFEGNMHYDT PDIRRFDPIP AQYVRVYPER WSPAGIGMRL EVLGcD 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 148 D HA 0.000 nan 4.640 nan 0.000 0.175 148 D C 0.000 176.302 176.300 0.003 0.000 2.045 148 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 148 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 149 c N 0.233 118.829 118.600 -0.007 0.000 2.457 149 c HA 0.225 4.796 4.570 0.002 0.000 0.278 149 c C 1.119 175.179 174.090 -0.050 0.000 1.309 149 c CA 1.055 57.390 56.329 0.009 0.000 1.735 149 c CB -1.199 41.309 42.510 -0.004 0.000 1.992 149 c HN 0.456 nan 8.230 nan 0.000 0.493 150 S N 1.169 116.795 115.700 -0.124 0.000 2.564 150 S HA 0.321 4.793 4.470 0.002 0.000 0.278 150 S C -0.486 174.056 174.600 -0.098 0.000 1.333 150 S CA 0.352 58.420 58.200 -0.219 0.000 1.048 150 S CB 0.377 63.482 63.200 -0.158 0.000 0.900 150 S HN 0.524 nan 8.310 nan 0.000 0.505 151 K N 1.885 122.257 120.400 -0.047 0.000 2.469 151 K HA 0.419 4.741 4.320 0.002 0.000 0.254 151 K C -1.289 175.263 176.600 -0.079 0.000 0.939 151 K CA -0.993 55.269 56.287 -0.041 0.000 0.812 151 K CB 1.403 33.910 32.500 0.010 0.000 1.301 151 K HN 0.394 nan 8.250 nan 0.000 0.433 152 N N 1.093 119.635 118.700 -0.263 0.000 2.417 152 N HA 0.510 5.251 4.740 0.002 0.000 0.300 152 N C -1.296 173.948 175.510 -0.443 0.000 1.102 152 N CA -0.298 52.640 53.050 -0.187 0.000 0.886 152 N CB 0.699 39.129 38.487 -0.094 0.000 1.203 152 N HN 0.333 nan 8.380 nan 0.000 0.496 153 F N -0.527 119.412 119.950 -0.019 0.000 2.539 153 F HA 0.287 4.816 4.527 0.002 0.000 0.328 153 F C 1.022 176.801 175.800 -0.035 0.000 1.148 153 F CA -0.668 57.312 58.000 -0.033 0.000 0.940 153 F CB 1.911 40.780 39.000 -0.219 0.000 1.194 153 F HN 0.503 nan 8.300 nan 0.000 0.438 154 T N -2.705 111.963 114.554 0.191 0.000 2.975 154 T HA 0.126 4.477 4.350 0.002 0.000 0.261 154 T C 0.742 175.559 174.700 0.195 0.000 0.984 154 T CA -0.128 62.061 62.100 0.148 0.000 0.911 154 T CB 0.222 69.135 68.868 0.074 0.000 1.127 154 T HN 0.368 nan 8.240 nan 0.000 0.514 155 S N 2.586 118.435 115.700 0.249 0.000 2.572 155 S HA 0.245 4.717 4.470 0.002 0.000 0.279 155 S C -1.437 173.261 174.600 0.163 0.000 1.341 155 S CA -1.123 57.181 58.200 0.175 0.000 1.043 155 S CB 0.915 64.203 63.200 0.146 0.000 0.887 155 S HN 0.044 nan 8.310 nan 0.000 0.516 156 P HA -0.033 nan 4.420 nan 0.000 0.216 156 P C -0.371 176.878 177.300 -0.085 0.000 1.153 156 P CA 1.293 64.417 63.100 0.041 0.000 0.858 156 P CB 0.110 31.828 31.700 0.030 0.000 0.789 157 N N -1.696 116.867 118.700 -0.228 0.000 2.262 157 N HA 0.604 5.345 4.740 0.002 0.000 0.295 157 N C -0.105 174.986 175.510 -0.699 0.000 1.161 157 N CA -0.305 52.418 53.050 -0.545 0.000 0.767 157 N CB 2.353 40.679 38.487 -0.269 0.000 1.499 157 N HN 0.004 nan 8.380 nan 0.000 0.476 158 G N -0.911 107.212 108.800 -1.128 0.000 2.548 158 G HA2 0.576 4.538 3.960 0.002 0.000 0.301 158 G HA3 0.576 4.538 3.960 0.002 0.000 0.301 158 G C -1.702 172.895 174.900 -0.506 0.000 1.349 158 G CA -0.363 44.356 45.100 -0.635 0.000 0.792 158 G HN 0.352 nan 8.290 nan 0.000 0.481 159 T N 0.544 114.964 114.554 -0.223 0.000 2.886 159 T HA 0.627 4.979 4.350 0.002 0.000 0.292 159 T C -0.593 173.916 174.700 -0.318 0.000 1.012 159 T CA -0.199 61.746 62.100 -0.259 0.000 0.982 159 T CB 1.277 70.035 68.868 -0.184 0.000 1.018 159 T HN 0.450 nan 8.240 nan 0.000 0.451 160 I N 3.615 123.908 120.570 -0.461 0.000 2.418 160 I HA 0.504 4.676 4.170 0.002 0.000 0.287 160 I C -0.057 175.678 176.117 -0.638 0.000 1.008 160 I CA -0.743 60.198 61.300 -0.599 0.000 1.104 160 I CB 1.647 39.245 38.000 -0.670 0.000 1.264 160 I HN 0.729 nan 8.210 nan 0.000 0.438 161 E N 3.910 123.607 120.200 -0.837 0.000 2.433 161 E HA 0.501 4.853 4.350 0.002 0.000 0.278 161 E C -1.109 174.691 176.600 -1.333 0.000 0.976 161 E CA -0.999 54.637 56.400 -1.273 0.000 0.793 161 E CB 1.690 30.883 29.700 -0.845 0.000 1.311 161 E HN 0.472 nan 8.360 nan 0.000 0.460 162 S N 0.576 115.329 115.700 -1.578 0.000 2.572 162 S HA 0.267 4.738 4.470 0.002 0.000 0.279 162 S C -2.277 172.267 174.600 -0.093 0.000 1.341 162 S CA -1.084 56.704 58.200 -0.687 0.000 1.043 162 S CB -0.115 62.768 63.200 -0.529 0.000 0.887 162 S HN 0.359 nan 8.310 nan 0.000 0.516 163 P HA 0.257 nan 4.420 nan 0.000 0.264 163 P C 1.109 178.501 177.300 0.153 0.000 1.193 163 P CA 1.146 64.354 63.100 0.181 0.000 0.763 163 P CB 0.133 31.968 31.700 0.226 0.000 0.810 164 G N 2.461 111.325 108.800 0.107 0.000 2.195 164 G HA2 -0.295 3.666 3.960 0.002 0.000 0.246 164 G HA3 -0.295 3.666 3.960 0.002 0.000 0.246 164 G C 0.159 175.099 174.900 0.067 0.000 0.984 164 G CA -0.473 44.671 45.100 0.073 0.000 0.633 164 G HN 0.529 nan 8.290 nan 0.000 0.525 165 F N 3.313 123.227 119.950 -0.059 0.000 2.629 165 F HA 0.381 4.910 4.527 0.003 0.000 0.369 165 F C -0.044 175.716 175.800 -0.066 0.000 1.125 165 F CA -0.281 57.668 58.000 -0.085 0.000 1.330 165 F CB 0.808 39.703 39.000 -0.175 0.000 1.071 165 F HN 0.005 nan 8.300 nan 0.000 0.595 166 P HA -0.010 nan 4.420 nan 0.000 0.256 166 P C -0.549 176.388 177.300 -0.605 0.000 1.335 166 P CA 0.358 62.678 63.100 -1.300 0.000 0.808 166 P CB -0.014 31.140 31.700 -0.910 0.000 1.305 167 E N 1.170 121.188 120.200 -0.303 0.000 2.374 167 E HA 0.137 4.488 4.350 0.002 0.000 0.260 167 E C 0.341 176.867 176.600 -0.124 0.000 1.101 167 E CA -0.451 55.844 56.400 -0.174 0.000 0.907 167 E CB 1.035 30.676 29.700 -0.099 0.000 1.014 167 E HN 0.180 nan 8.360 nan 0.000 0.427 168 K N 1.573 121.895 120.400 -0.129 0.000 2.550 168 K HA -0.078 4.243 4.320 0.002 0.000 0.280 168 K C -0.012 176.524 176.600 -0.106 0.000 0.987 168 K CA 0.454 56.641 56.287 -0.166 0.000 1.048 168 K CB -0.066 32.300 32.500 -0.222 0.000 0.879 168 K HN 0.401 nan 8.250 nan 0.000 0.491 169 Y N 1.048 121.360 120.300 0.020 0.000 2.326 169 Y HA 0.315 4.869 4.550 0.007 0.000 0.333 169 Y C -2.287 173.546 175.900 -0.112 0.000 1.240 169 Y CA -2.914 55.219 58.100 0.056 0.000 1.365 169 Y CB -0.438 38.189 38.460 0.278 0.000 1.289 169 Y HN 0.429 nan 8.280 nan 0.000 0.548 170 P HA 0.099 nan 4.420 nan 0.000 0.272 170 P C -0.753 176.501 177.300 -0.077 0.000 1.223 170 P CA -0.009 63.042 63.100 -0.081 0.000 0.784 170 P CB 0.537 32.239 31.700 0.004 0.000 0.923 171 H N 1.151 120.253 119.070 0.053 0.000 2.508 171 H HA 0.210 4.766 4.556 0.000 0.000 0.358 171 H C 0.874 176.154 175.328 -0.080 0.000 1.212 171 H CA 0.029 56.072 56.048 -0.008 0.000 1.356 171 H CB 0.236 29.986 29.762 -0.019 0.000 1.525 171 H HN 0.493 nan 8.280 nan 0.000 0.578 172 N N -0.043 118.644 118.700 -0.021 0.000 2.747 172 N HA -0.193 4.548 4.740 0.002 0.000 0.249 172 N C -0.652 174.754 175.510 -0.174 0.000 1.107 172 N CA 0.358 53.341 53.050 -0.112 0.000 0.707 172 N CB -1.455 37.015 38.487 -0.028 0.000 1.054 172 N HN 0.447 nan 8.380 nan 0.000 0.555 173 L N 0.513 121.565 121.223 -0.285 0.000 2.357 173 L HA 0.357 4.699 4.340 0.002 0.000 0.273 173 L C 0.465 177.112 176.870 -0.372 0.000 1.080 173 L CA -0.031 54.639 54.840 -0.284 0.000 0.803 173 L CB 0.923 42.795 42.059 -0.313 0.000 1.174 173 L HN -0.058 nan 8.230 nan 0.000 0.443 174 D N 2.170 122.456 120.400 -0.190 0.000 2.364 174 D HA 0.248 4.890 4.640 0.002 0.000 0.251 174 D C -1.226 175.044 176.300 -0.050 0.000 1.282 174 D CA -0.204 53.738 54.000 -0.097 0.000 0.927 174 D CB 1.424 42.221 40.800 -0.005 0.000 1.267 174 D HN 0.428 nan 8.370 nan 0.000 0.531 175 c N 0.886 119.461 118.600 -0.043 0.000 2.391 175 c HA 0.748 5.320 4.570 0.002 0.000 0.339 175 c C 0.705 174.665 174.090 -0.216 0.000 1.205 175 c CA -0.675 55.550 56.329 -0.173 0.000 1.937 175 c CB 1.279 43.604 42.510 -0.308 0.000 2.341 175 c HN 0.355 nan 8.230 nan 0.000 0.516 176 T N 2.027 116.393 114.554 -0.314 0.000 2.797 176 T HA 0.593 4.945 4.350 0.002 0.000 0.279 176 T C -0.873 173.603 174.700 -0.373 0.000 0.991 176 T CA 0.035 62.020 62.100 -0.191 0.000 0.979 176 T CB 0.352 69.184 68.868 -0.060 0.000 0.943 176 T HN 0.457 nan 8.240 nan 0.000 0.444 177 F N 1.650 121.742 119.950 0.238 0.000 2.449 177 F HA 0.474 5.002 4.527 0.002 0.000 0.342 177 F C 0.733 176.663 175.800 0.217 0.000 1.127 177 F CA -0.878 57.293 58.000 0.286 0.000 0.975 177 F CB 1.776 40.972 39.000 0.326 0.000 1.146 177 F HN 0.348 nan 8.300 nan 0.000 0.444 178 T N 4.876 119.641 114.554 0.352 0.000 2.809 178 T HA 0.551 4.902 4.350 0.002 0.000 0.284 178 T C -0.213 174.593 174.700 0.177 0.000 0.992 178 T CA -0.464 61.755 62.100 0.199 0.000 0.957 178 T CB 0.938 69.868 68.868 0.104 0.000 0.942 178 T HN 0.312 nan 8.240 nan 0.000 0.439 179 I N 4.100 124.692 120.570 0.037 0.000 2.315 179 I HA 0.383 4.554 4.170 0.002 0.000 0.291 179 I C -0.477 175.615 176.117 -0.041 0.000 1.006 179 I CA -0.669 60.563 61.300 -0.112 0.000 1.265 179 I CB 0.904 38.691 38.000 -0.355 0.000 1.387 179 I HN 0.348 nan 8.210 nan 0.000 0.475 180 L N 6.640 127.853 121.223 -0.016 0.000 2.333 180 L HA 0.781 5.122 4.340 0.002 0.000 0.280 180 L C -0.125 176.752 176.870 0.012 0.000 1.004 180 L CA -0.403 54.439 54.840 0.003 0.000 0.820 180 L CB 1.754 43.820 42.059 0.013 0.000 1.247 180 L HN 0.675 nan 8.230 nan 0.000 0.416 181 A N 3.407 126.230 122.820 0.005 0.000 2.401 181 A HA 0.718 5.039 4.320 0.002 0.000 0.310 181 A C -0.743 176.841 177.584 -0.000 0.000 1.075 181 A CA -0.784 51.260 52.037 0.012 0.000 0.746 181 A CB 1.360 20.362 19.000 0.004 0.000 1.277 181 A HN 0.675 nan 8.150 nan 0.000 0.425 182 K N 1.285 121.688 120.400 0.006 0.000 2.138 182 K HA 0.402 4.723 4.320 0.002 0.000 0.251 182 K C -2.462 174.129 176.600 -0.016 0.000 1.015 182 K CA -1.375 54.911 56.287 -0.001 0.000 0.917 182 K CB 0.079 32.584 32.500 0.008 0.000 1.021 182 K HN 0.403 nan 8.250 nan 0.000 0.485 183 P HA -0.077 nan 4.420 nan 0.000 0.266 183 P C -0.760 176.523 177.300 -0.028 0.000 1.193 183 P CA 0.496 63.579 63.100 -0.028 0.000 0.770 183 P CB 0.357 32.045 31.700 -0.020 0.000 0.836 184 K N -1.278 119.092 120.400 -0.050 0.000 3.547 184 K HA -0.152 4.169 4.320 0.002 0.000 0.309 184 K C 0.055 176.591 176.600 -0.107 0.000 1.324 184 K CA 0.781 57.036 56.287 -0.053 0.000 0.988 184 K CB -1.269 31.243 32.500 0.021 0.000 1.261 184 K HN 0.446 nan 8.250 nan 0.000 0.444 185 M N 0.950 120.487 119.600 -0.105 0.000 2.367 185 M HA 0.256 4.738 4.480 0.002 0.000 0.339 185 M C 0.047 176.230 176.300 -0.194 0.000 1.177 185 M CA -0.084 55.150 55.300 -0.111 0.000 1.068 185 M CB 1.413 34.001 32.600 -0.020 0.000 1.602 185 M HN 0.081 nan 8.290 nan 0.000 0.457 186 E N 2.437 122.511 120.200 -0.209 0.000 2.158 186 E HA 0.483 4.834 4.350 0.002 0.000 0.271 186 E C -1.333 175.234 176.600 -0.054 0.000 0.911 186 E CA -0.518 55.769 56.400 -0.188 0.000 0.767 186 E CB 1.317 30.875 29.700 -0.237 0.000 1.120 186 E HN 0.590 nan 8.360 nan 0.000 0.405 187 I N 6.245 126.784 120.570 -0.051 0.000 2.301 187 I HA 0.234 4.405 4.170 0.002 0.000 0.292 187 I C -0.150 175.993 176.117 0.043 0.000 1.046 187 I CA -0.342 60.973 61.300 0.026 0.000 1.282 187 I CB 0.543 38.542 38.000 -0.003 0.000 1.409 187 I HN 0.420 nan 8.210 nan 0.000 0.484 188 I N 7.363 128.005 120.570 0.120 0.000 2.312 188 I HA 0.276 4.447 4.170 0.002 0.000 0.290 188 I C -0.553 175.661 176.117 0.162 0.000 1.008 188 I CA -0.622 60.761 61.300 0.139 0.000 1.226 188 I CB 1.460 39.563 38.000 0.172 0.000 1.371 188 I HN 0.397 nan 8.210 nan 0.000 0.468 189 L N 7.724 129.001 121.223 0.091 0.000 2.305 189 L HA 0.446 4.787 4.340 0.002 0.000 0.284 189 L C -0.760 176.111 176.870 0.001 0.000 1.013 189 L CA 0.116 54.960 54.840 0.007 0.000 0.819 189 L CB 1.304 43.346 42.059 -0.027 0.000 1.227 189 L HN 0.547 nan 8.230 nan 0.000 0.417 190 Q N 4.535 124.302 119.800 -0.055 0.000 2.353 190 Q HA 0.459 4.800 4.340 0.002 0.000 0.268 190 Q C -1.507 174.407 176.000 -0.142 0.000 1.045 190 Q CA -0.504 55.293 55.803 -0.011 0.000 0.811 190 Q CB 2.481 31.261 28.738 0.070 0.000 1.305 190 Q HN 0.485 nan 8.270 nan 0.000 0.447 191 F N 1.833 121.750 119.950 -0.056 0.000 2.410 191 F HA 0.177 4.705 4.527 0.002 0.000 0.349 191 F C 0.591 176.382 175.800 -0.015 0.000 1.117 191 F CA -0.375 57.596 58.000 -0.048 0.000 1.104 191 F CB 0.931 39.872 39.000 -0.098 0.000 1.122 191 F HN 0.512 nan 8.300 nan 0.000 0.483 192 L N 3.551 124.844 121.223 0.115 0.000 2.200 192 L HA 0.195 4.536 4.340 0.002 0.000 0.200 192 L C 0.215 177.172 176.870 0.145 0.000 1.072 192 L CA 0.970 55.863 54.840 0.088 0.000 0.787 192 L CB -0.006 42.063 42.059 0.017 0.000 0.957 192 L HN 0.313 nan 8.230 nan 0.000 0.459 193 I N -1.336 119.338 120.570 0.172 0.000 2.608 193 I HA 0.281 4.452 4.170 0.002 0.000 0.295 193 I C -1.437 174.897 176.117 0.361 0.000 1.049 193 I CA -0.500 60.940 61.300 0.233 0.000 1.063 193 I CB 2.008 40.160 38.000 0.252 0.000 1.248 193 I HN -0.116 nan 8.210 nan 0.000 0.424 194 F N 5.119 125.166 119.950 0.161 0.000 2.607 194 F HA 0.442 4.971 4.527 0.003 0.000 0.322 194 F C -1.115 174.780 175.800 0.158 0.000 1.176 194 F CA -0.330 57.753 58.000 0.139 0.000 0.977 194 F CB 1.376 40.356 39.000 -0.032 0.000 1.242 194 F HN 0.372 nan 8.300 nan 0.000 0.465 195 D N 6.878 127.133 120.400 -0.241 0.000 2.312 195 D HA 0.281 4.922 4.640 0.002 0.000 0.229 195 D C -1.896 174.387 176.300 -0.028 0.000 1.337 195 D CA -0.078 53.902 54.000 -0.033 0.000 0.964 195 D CB 1.449 42.312 40.800 0.106 0.000 1.456 195 D HN 0.368 nan 8.370 nan 0.000 0.547 196 L N 1.674 122.861 121.223 -0.060 0.000 2.333 196 L HA 0.382 4.724 4.340 0.002 0.000 0.269 196 L C 0.516 177.513 176.870 0.211 0.000 1.010 196 L CA -0.663 54.270 54.840 0.156 0.000 0.818 196 L CB 1.702 43.787 42.059 0.043 0.000 1.306 196 L HN 0.277 nan 8.230 nan 0.000 0.430 197 E N 2.381 122.739 120.200 0.263 0.000 2.442 197 E HA 0.046 4.397 4.350 0.002 0.000 0.262 197 E C -0.992 175.736 176.600 0.213 0.000 1.004 197 E CA 0.112 56.588 56.400 0.128 0.000 0.928 197 E CB 0.418 30.228 29.700 0.182 0.000 0.937 197 E HN 0.645 nan 8.360 nan 0.000 0.446 208 c N 1.394 119.957 118.600 -0.063 0.000 3.498 208 c HA 0.396 4.967 4.570 0.002 0.000 0.218 208 c C 0.436 174.553 174.090 0.046 0.000 1.284 208 c CA -0.676 55.689 56.329 0.061 0.000 1.343 208 c CB -0.410 42.163 42.510 0.105 0.000 1.825 208 c HN 0.557 nan 8.230 nan 0.000 0.518 209 K N -0.453 119.932 120.400 -0.024 0.000 2.358 209 K HA 0.201 4.523 4.320 0.002 0.000 0.197 209 K C 0.368 177.112 176.600 0.240 0.000 1.025 209 K CA 0.430 56.709 56.287 -0.013 0.000 1.104 209 K CB 0.594 32.969 32.500 -0.208 0.000 0.855 209 K HN 0.662 nan 8.250 nan 0.000 0.531 210 Y N 0.807 121.369 120.300 0.437 0.000 2.382 210 Y HA 0.116 4.669 4.550 0.005 0.000 0.263 210 Y C 0.325 176.417 175.900 0.321 0.000 1.103 210 Y CA -0.633 57.671 58.100 0.339 0.000 1.223 210 Y CB 0.594 39.190 38.460 0.227 0.000 1.124 210 Y HN -0.091 nan 8.280 nan 0.000 0.501 211 D N -0.778 119.914 120.400 0.486 0.000 2.362 211 D HA 0.270 4.911 4.640 0.002 0.000 0.247 211 D C -1.257 175.284 176.300 0.402 0.000 1.050 211 D CA -0.184 53.950 54.000 0.223 0.000 0.839 211 D CB 1.529 42.444 40.800 0.192 0.000 1.283 211 D HN 0.300 nan 8.370 nan 0.000 0.477 212 W N 1.309 122.758 121.300 0.248 0.000 3.075 212 W HA 0.647 5.308 4.660 0.001 0.000 0.334 212 W C -2.230 174.498 176.519 0.348 0.000 1.243 212 W CA -1.295 56.209 57.345 0.264 0.000 1.170 212 W CB 0.773 30.333 29.460 0.167 0.000 1.452 212 W HN 0.187 nan 8.180 nan 0.000 0.572 213 L N 3.244 124.830 121.223 0.605 0.000 2.342 213 L HA 0.493 4.834 4.340 0.002 0.000 0.276 213 L C -1.078 176.039 176.870 0.410 0.000 0.997 213 L CA -0.282 54.837 54.840 0.465 0.000 0.838 213 L CB 0.869 43.071 42.059 0.239 0.000 1.224 213 L HN 0.414 nan 8.230 nan 0.000 0.416 214 D N 5.269 125.894 120.400 0.374 0.000 2.210 214 D HA 0.476 5.118 4.640 0.002 0.000 0.249 214 D C -0.337 175.904 176.300 -0.097 0.000 1.062 214 D CA 0.303 54.299 54.000 -0.006 0.000 0.891 214 D CB 1.843 42.586 40.800 -0.094 0.000 1.186 214 D HN 0.402 nan 8.370 nan 0.000 0.432 215 I N 1.715 122.120 120.570 -0.275 0.000 2.406 215 I HA 0.376 4.548 4.170 0.002 0.000 0.290 215 I C -0.786 175.114 176.117 -0.362 0.000 0.999 215 I CA -0.860 60.358 61.300 -0.138 0.000 1.124 215 I CB 1.255 39.289 38.000 0.056 0.000 1.289 215 I HN 0.128 nan 8.210 nan 0.000 0.441 216 W N 3.962 125.289 121.300 0.046 0.000 2.632 216 W HA 0.303 4.964 4.660 0.003 0.000 0.328 216 W C 0.109 176.656 176.519 0.047 0.000 1.044 216 W CA -0.582 56.769 57.345 0.011 0.000 1.225 216 W CB 1.020 30.471 29.460 -0.013 0.000 1.396 216 W HN 0.349 nan 8.180 nan 0.000 0.499 217 D N 1.910 122.472 120.400 0.270 0.000 2.845 217 D HA 0.403 5.045 4.640 0.002 0.000 0.235 217 D C 0.629 177.053 176.300 0.208 0.000 1.158 217 D CA 1.093 55.241 54.000 0.246 0.000 0.990 217 D CB -0.435 40.483 40.800 0.197 0.000 1.094 217 D HN 0.565 nan 8.370 nan 0.000 0.486 218 G N 0.928 109.846 108.800 0.198 0.000 2.225 218 G HA2 -0.102 3.859 3.960 0.002 0.000 0.203 218 G HA3 -0.102 3.859 3.960 0.002 0.000 0.203 218 G C -0.574 174.376 174.900 0.083 0.000 1.335 218 G CA -0.649 44.521 45.100 0.116 0.000 1.183 218 G HN 0.224 nan 8.290 nan 0.000 0.488 219 I N 2.909 123.475 120.570 -0.008 0.000 2.474 219 I HA 0.283 4.455 4.170 0.002 0.000 0.287 219 I C -1.989 173.916 176.117 -0.353 0.000 1.048 219 I CA -1.534 59.697 61.300 -0.114 0.000 1.383 219 I CB 1.470 39.413 38.000 -0.096 0.000 1.412 219 I HN 0.132 nan 8.210 nan 0.000 0.531 220 P HA 0.002 nan 4.420 nan 0.000 0.268 220 P C -0.207 176.382 177.300 -1.186 0.000 1.204 220 P CA 0.494 62.677 63.100 -1.528 0.000 0.768 220 P CB 0.173 31.292 31.700 -0.968 0.000 0.842 221 H N -0.430 117.590 119.070 -1.749 0.000 3.366 221 H HA -0.138 4.419 4.556 0.002 0.000 0.233 221 H C 0.662 175.772 175.328 -0.364 0.000 1.102 221 H CA 0.889 56.475 56.048 -0.770 0.000 1.184 221 H CB -1.957 27.556 29.762 -0.414 0.000 1.216 221 H HN 0.202 nan 8.280 nan 0.000 0.317 222 V N -1.275 118.471 119.914 -0.280 0.000 3.029 222 V HA 0.256 4.377 4.120 0.002 0.000 0.230 222 V C 1.902 177.980 176.094 -0.026 0.000 1.254 222 V CA 0.892 63.127 62.300 -0.109 0.000 1.276 222 V CB 0.586 32.346 31.823 -0.106 0.000 1.080 222 V HN 0.454 nan 8.190 nan 0.000 0.495 223 G N 1.014 109.813 108.800 -0.002 0.000 2.580 223 G HA2 0.472 4.434 3.960 0.002 0.000 0.278 223 G HA3 0.472 4.434 3.960 0.002 0.000 0.278 223 G C -2.845 172.197 174.900 0.236 0.000 1.212 223 G CA -1.055 44.109 45.100 0.107 0.000 0.939 223 G HN 0.193 nan 8.290 nan 0.000 0.513 224 P HA 0.110 nan 4.420 nan 0.000 0.269 224 P C -0.257 177.153 177.300 0.184 0.000 1.209 224 P CA -0.432 62.764 63.100 0.160 0.000 0.776 224 P CB 0.715 32.454 31.700 0.065 0.000 0.876 225 L N 4.049 125.291 121.223 0.031 0.000 2.313 225 L HA 0.159 4.501 4.340 0.002 0.000 0.282 225 L C 0.942 177.645 176.870 -0.278 0.000 1.092 225 L CA 0.428 55.067 54.840 -0.336 0.000 0.831 225 L CB -0.254 41.504 42.059 -0.501 0.000 1.159 225 L HN 0.370 nan 8.230 nan 0.000 0.442 226 I N 3.544 123.924 120.570 -0.316 0.000 2.235 226 I HA 0.184 4.356 4.170 0.002 0.000 0.241 226 I C 1.142 177.079 176.117 -0.300 0.000 1.085 226 I CA 0.875 61.993 61.300 -0.304 0.000 1.378 226 I CB -0.328 37.495 38.000 -0.296 0.000 1.076 226 I HN 0.746 nan 8.210 nan 0.000 0.415 227 G N 0.557 109.144 108.800 -0.355 0.000 2.632 227 G HA2 0.400 4.361 3.960 0.002 0.000 0.292 227 G HA3 0.400 4.361 3.960 0.002 0.000 0.292 227 G C -1.710 172.790 174.900 -0.668 0.000 1.465 227 G CA -0.574 44.188 45.100 -0.564 0.000 0.824 227 G HN -0.057 nan 8.290 nan 0.000 0.509 228 K N 0.469 120.397 120.400 -0.787 0.000 2.323 228 K HA 0.680 5.001 4.320 0.002 0.000 0.259 228 K C -1.550 174.687 176.600 -0.604 0.000 0.947 228 K CA -0.752 55.223 56.287 -0.520 0.000 0.819 228 K CB 1.271 33.513 32.500 -0.430 0.000 1.109 228 K HN 0.496 nan 8.250 nan 0.000 0.429 229 Y N 2.181 122.485 120.300 0.006 0.000 2.499 229 Y HA 0.528 5.079 4.550 0.001 0.000 0.347 229 Y C 0.111 176.212 175.900 0.336 0.000 0.987 229 Y CA -0.570 57.546 58.100 0.027 0.000 1.044 229 Y CB 1.788 40.078 38.460 -0.283 0.000 1.245 229 Y HN 0.842 nan 8.280 nan 0.000 0.461 230 c N -0.691 118.228 118.600 0.531 0.000 3.272 230 c HA 0.953 5.525 4.570 0.002 0.000 0.363 230 c C 0.547 174.979 174.090 0.569 0.000 1.514 230 c CA -0.418 56.259 56.329 0.581 0.000 1.185 230 c CB 1.204 43.985 42.510 0.451 0.000 1.716 230 c HN 1.624 nan 8.230 nan 0.000 0.440 231 G N 0.464 109.572 108.800 0.514 0.000 2.539 231 G HA2 -0.026 3.936 3.960 0.002 0.000 0.256 231 G HA3 -0.026 3.936 3.960 0.002 0.000 0.256 231 G C 0.453 175.643 174.900 0.483 0.000 1.233 231 G CA 0.991 46.444 45.100 0.589 0.000 0.936 231 G HN 2.110 nan 8.290 nan 0.000 0.571 232 T N -0.138 114.660 114.554 0.406 0.000 3.044 232 T HA 0.356 4.707 4.350 0.002 0.000 0.260 232 T C 0.757 175.636 174.700 0.298 0.000 1.019 232 T CA 1.035 63.333 62.100 0.330 0.000 0.921 232 T CB -0.167 68.851 68.868 0.249 0.000 1.053 232 T HN 0.469 nan 8.240 nan 0.000 0.533 233 K N 2.434 122.984 120.400 0.250 0.000 2.201 233 K HA 0.395 4.717 4.320 0.002 0.000 0.278 233 K C -0.351 176.218 176.600 -0.052 0.000 1.027 233 K CA -0.094 56.249 56.287 0.093 0.000 0.909 233 K CB 0.798 33.317 32.500 0.032 0.000 1.062 233 K HN -0.018 nan 8.250 nan 0.000 0.465 234 T N 7.036 121.545 114.554 -0.074 0.000 2.853 234 T HA 0.143 4.495 4.350 0.002 0.000 0.298 234 T C -2.233 172.161 174.700 -0.511 0.000 0.978 234 T CA -0.910 61.036 62.100 -0.256 0.000 1.152 234 T CB 0.319 69.167 68.868 -0.033 0.000 0.914 234 T HN 0.420 nan 8.240 nan 0.000 0.539 235 P HA 0.121 nan 4.420 nan 0.000 0.266 235 P C 0.012 177.037 177.300 -0.459 0.000 1.195 235 P CA -0.359 62.123 63.100 -1.028 0.000 0.768 235 P CB 0.376 30.937 31.700 -1.897 0.000 0.838 236 S N 0.939 116.474 115.700 -0.275 0.000 2.614 236 S HA 0.134 4.605 4.470 0.002 0.000 0.265 236 S C 0.154 174.728 174.600 -0.043 0.000 1.303 236 S CA -0.826 57.309 58.200 -0.109 0.000 1.000 236 S CB 0.475 63.633 63.200 -0.070 0.000 0.935 236 S HN 0.580 nan 8.310 nan 0.000 0.551 237 E N 0.184 120.391 120.200 0.011 0.000 2.392 237 E HA 0.240 4.591 4.350 0.002 0.000 0.264 237 E C -1.159 175.482 176.600 0.067 0.000 1.024 237 E CA -0.254 56.178 56.400 0.053 0.000 0.903 237 E CB 0.302 30.029 29.700 0.044 0.000 0.963 237 E HN 0.594 nan 8.360 nan 0.000 0.432 238 L N 4.349 125.635 121.223 0.105 0.000 2.365 238 L HA 0.526 4.867 4.340 0.002 0.000 0.273 238 L C -0.101 176.857 176.870 0.147 0.000 1.000 238 L CA -0.760 54.188 54.840 0.179 0.000 0.819 238 L CB 1.891 44.085 42.059 0.225 0.000 1.284 238 L HN 0.522 nan 8.230 nan 0.000 0.418 239 R N 1.750 122.331 120.500 0.135 0.000 2.422 239 R HA 0.400 4.742 4.340 0.002 0.000 0.307 239 R C -1.013 175.083 176.300 -0.339 0.000 1.004 239 R CA -0.319 55.758 56.100 -0.039 0.000 0.882 239 R CB 2.098 32.377 30.300 -0.034 0.000 1.164 239 R HN 0.540 nan 8.270 nan 0.000 0.489 240 S N 0.768 116.238 115.700 -0.385 0.000 2.501 240 S HA 0.276 4.747 4.470 0.002 0.000 0.301 240 S C 0.531 174.880 174.600 -0.420 0.000 1.096 240 S CA -0.553 57.221 58.200 -0.710 0.000 1.063 240 S CB 1.244 64.216 63.200 -0.381 0.000 1.042 240 S HN 0.605 nan 8.310 nan 0.000 0.494 241 S N 2.547 117.985 115.700 -0.435 0.000 2.651 241 S HA 0.185 4.657 4.470 0.002 0.000 0.246 241 S C 0.660 175.147 174.600 -0.187 0.000 1.039 241 S CA -0.425 57.615 58.200 -0.267 0.000 1.013 241 S CB 0.086 63.139 63.200 -0.245 0.000 0.861 241 S HN 0.634 nan 8.310 nan 0.000 0.485 242 T N 1.097 115.551 114.554 -0.166 0.000 3.067 242 T HA 0.386 4.738 4.350 0.002 0.000 0.257 242 T C 1.686 176.358 174.700 -0.046 0.000 1.105 242 T CA 0.810 62.866 62.100 -0.074 0.000 1.104 242 T CB -0.167 68.695 68.868 -0.009 0.000 0.925 242 T HN 0.953 nan 8.240 nan 0.000 0.498 243 G N 1.317 110.082 108.800 -0.057 0.000 2.217 243 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 243 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 243 G C 0.075 174.966 174.900 -0.015 0.000 0.990 243 G CA 0.139 45.218 45.100 -0.035 0.000 0.627 243 G HN 0.602 nan 8.290 nan 0.000 0.522 244 I N -0.293 120.276 120.570 -0.001 0.000 2.710 244 I HA 0.670 4.842 4.170 0.002 0.000 0.290 244 I C -1.893 174.257 176.117 0.056 0.000 1.318 244 I CA -1.195 60.117 61.300 0.021 0.000 1.045 244 I CB 1.650 39.666 38.000 0.026 0.000 1.307 244 I HN 0.149 nan 8.210 nan 0.000 0.424 245 L N 6.597 127.855 121.223 0.058 0.000 2.410 245 L HA 0.674 5.016 4.340 0.002 0.000 0.270 245 L C -1.247 175.696 176.870 0.122 0.000 0.983 245 L CA 0.138 55.042 54.840 0.108 0.000 0.822 245 L CB 2.228 44.335 42.059 0.080 0.000 1.285 245 L HN 0.577 nan 8.230 nan 0.000 0.409 246 S N 4.885 120.709 115.700 0.207 0.000 2.568 246 S HA 0.811 5.282 4.470 0.002 0.000 0.293 246 S C -1.086 173.731 174.600 0.362 0.000 1.089 246 S CA -0.639 57.718 58.200 0.261 0.000 0.945 246 S CB 1.734 65.078 63.200 0.240 0.000 1.077 246 S HN 0.533 nan 8.310 nan 0.000 0.485 247 L N 2.352 123.806 121.223 0.385 0.000 2.385 247 L HA 0.590 4.931 4.340 0.002 0.000 0.273 247 L C -0.238 176.920 176.870 0.480 0.000 0.990 247 L CA -0.770 54.323 54.840 0.421 0.000 0.821 247 L CB 2.070 44.354 42.059 0.375 0.000 1.279 247 L HN 0.733 nan 8.230 nan 0.000 0.412 248 T N -0.800 114.065 114.554 0.518 0.000 2.770 248 T HA 0.468 4.820 4.350 0.002 0.000 0.283 248 T C -0.723 174.268 174.700 0.485 0.000 0.988 248 T CA -0.462 61.916 62.100 0.465 0.000 0.957 248 T CB 1.260 70.436 68.868 0.514 0.000 0.930 248 T HN 0.244 nan 8.240 nan 0.000 0.443 249 F N 4.083 124.173 119.950 0.234 0.000 2.391 249 F HA 0.496 5.023 4.527 0.000 0.000 0.359 249 F C -0.261 175.521 175.800 -0.031 0.000 1.122 249 F CA -1.582 56.509 58.000 0.151 0.000 1.120 249 F CB 0.515 39.728 39.000 0.355 0.000 1.142 249 F HN 0.856 nan 8.300 nan 0.000 0.483 250 H N 3.469 122.196 119.070 -0.572 0.000 2.481 250 H HA 0.542 5.099 4.556 0.002 0.000 0.333 250 H C -0.723 174.001 175.328 -1.006 0.000 1.066 250 H CA -0.202 55.298 56.048 -0.913 0.000 1.209 250 H CB 1.177 30.018 29.762 -1.535 0.000 1.445 250 H HN 0.678 nan 8.280 nan 0.000 0.488 251 T N 2.322 116.155 114.554 -1.201 0.000 2.861 251 T HA 0.343 4.695 4.350 0.002 0.000 0.287 251 T C -0.298 174.052 174.700 -0.583 0.000 1.003 251 T CA -1.067 60.593 62.100 -0.734 0.000 0.977 251 T CB 1.665 70.220 68.868 -0.522 0.000 0.996 251 T HN 0.659 nan 8.240 nan 0.000 0.448 252 D N 3.436 123.716 120.400 -0.199 0.000 2.507 252 D HA 0.187 4.828 4.640 0.002 0.000 0.280 252 D C 2.162 178.447 176.300 -0.024 0.000 1.219 252 D CA -1.001 52.970 54.000 -0.047 0.000 1.085 252 D CB 0.299 41.185 40.800 0.143 0.000 1.134 252 D HN 0.590 nan 8.370 nan 0.000 0.583 253 M N -0.988 118.592 119.600 -0.033 0.000 2.144 253 M HA 0.029 4.511 4.480 0.002 0.000 0.260 253 M C 0.496 176.612 176.300 -0.307 0.000 1.067 253 M CA 1.512 56.752 55.300 -0.100 0.000 1.095 253 M CB -1.166 31.396 32.600 -0.064 0.000 1.365 253 M HN 0.399 nan 8.290 nan 0.000 0.406 254 A N -0.449 122.166 122.820 -0.342 0.000 2.587 254 A HA 0.632 4.953 4.320 0.002 0.000 0.293 254 A C -0.317 177.083 177.584 -0.306 0.000 1.087 254 A CA -0.412 51.298 52.037 -0.544 0.000 0.692 254 A CB 1.507 20.315 19.000 -0.320 0.000 1.291 254 A HN 0.520 nan 8.150 nan 0.000 0.407 255 V N -1.728 118.063 119.914 -0.205 0.000 3.419 255 V HA 0.211 4.333 4.120 0.002 0.000 0.488 255 V C 0.195 176.365 176.094 0.127 0.000 0.682 255 V CA 0.775 63.073 62.300 -0.004 0.000 2.031 255 V CB -1.625 30.146 31.823 -0.086 0.000 2.473 255 V HN 2.568 nan 8.190 nan 0.000 0.503 256 A N 5.972 128.783 122.820 -0.015 0.000 2.469 256 A HA 1.036 5.358 4.320 0.002 0.000 0.299 256 A C -0.421 176.855 177.584 -0.514 0.000 1.098 256 A CA -0.772 50.954 52.037 -0.519 0.000 0.737 256 A CB 2.330 20.927 19.000 -0.672 0.000 1.312 256 A HN 0.722 nan 8.150 nan 0.000 0.414 257 K N -0.361 119.562 120.400 -0.795 0.000 2.047 257 K HA 0.352 4.673 4.320 0.002 0.000 0.244 257 K C -0.378 176.106 176.600 -0.193 0.000 1.048 257 K CA -0.611 55.516 56.287 -0.268 0.000 0.871 257 K CB 0.192 32.696 32.500 0.006 0.000 1.445 257 K HN 0.574 nan 8.250 nan 0.000 0.514 258 D N 0.321 120.738 120.400 0.029 0.000 2.224 258 D HA 0.044 4.686 4.640 0.002 0.000 0.205 258 D C 1.091 177.593 176.300 0.336 0.000 0.965 258 D CA 1.420 55.479 54.000 0.099 0.000 0.852 258 D CB 0.046 40.906 40.800 0.100 0.000 0.947 258 D HN 0.752 nan 8.370 nan 0.000 0.494 259 G N 0.531 109.598 108.800 0.445 0.000 2.512 259 G HA2 -0.159 3.803 3.960 0.002 0.000 0.240 259 G HA3 -0.159 3.803 3.960 0.002 0.000 0.240 259 G C -0.388 174.631 174.900 0.198 0.000 1.246 259 G CA -0.137 45.222 45.100 0.430 0.000 0.919 259 G HN 0.362 nan 8.290 nan 0.000 0.577 260 F N -1.222 118.612 119.950 -0.194 0.000 2.613 260 F HA 0.879 5.406 4.527 0.001 0.000 0.310 260 F C -0.370 174.968 175.800 -0.771 0.000 1.085 260 F CA -0.554 57.254 58.000 -0.321 0.000 0.945 260 F CB 1.925 40.865 39.000 -0.100 0.000 1.298 260 F HN 1.003 nan 8.300 nan 0.000 0.455 261 S N 1.592 116.937 115.700 -0.591 0.000 2.614 261 S HA 0.888 5.359 4.470 0.002 0.000 0.288 261 S C -1.178 173.245 174.600 -0.294 0.000 1.137 261 S CA -0.084 57.684 58.200 -0.719 0.000 0.992 261 S CB 1.111 63.757 63.200 -0.924 0.000 1.026 261 S HN 1.344 nan 8.310 nan 0.000 0.486 262 A N 4.213 126.803 122.820 -0.385 0.000 2.469 262 A HA 0.951 5.273 4.320 0.002 0.000 0.299 262 A C -1.189 176.150 177.584 -0.410 0.000 1.098 262 A CA -0.875 50.859 52.037 -0.505 0.000 0.737 262 A CB 1.316 19.703 19.000 -1.022 0.000 1.312 262 A HN 0.644 nan 8.150 nan 0.000 0.414 263 R N 0.385 120.666 120.500 -0.364 0.000 2.562 263 R HA 0.521 4.862 4.340 0.002 0.000 0.298 263 R C -1.645 174.386 176.300 -0.448 0.000 0.961 263 R CA -0.322 55.529 56.100 -0.416 0.000 0.881 263 R CB 1.305 31.404 30.300 -0.336 0.000 1.159 263 R HN 0.833 nan 8.270 nan 0.000 0.450 264 Y N 0.057 119.959 120.300 -0.663 0.000 2.446 264 Y HA 0.686 5.237 4.550 0.002 0.000 0.345 264 Y C -1.447 174.027 175.900 -0.710 0.000 0.984 264 Y CA -1.296 56.482 58.100 -0.537 0.000 1.058 264 Y CB 1.319 39.564 38.460 -0.360 0.000 1.220 264 Y HN 0.441 nan 8.280 nan 0.000 0.455 265 Y N 3.124 123.404 120.300 -0.033 0.000 2.485 265 Y HA 0.619 5.170 4.550 0.002 0.000 0.345 265 Y C -0.840 175.101 175.900 0.068 0.000 0.998 265 Y CA -1.394 56.660 58.100 -0.076 0.000 1.059 265 Y CB 2.158 40.577 38.460 -0.069 0.000 1.234 265 Y HN 0.591 nan 8.280 nan 0.000 0.461 266 L N 4.148 125.485 121.223 0.191 0.000 2.301 266 L HA 0.587 4.928 4.340 0.002 0.000 0.278 266 L C -1.062 175.881 176.870 0.122 0.000 1.022 266 L CA -0.697 54.237 54.840 0.157 0.000 0.854 266 L CB 0.724 42.878 42.059 0.158 0.000 1.226 266 L HN 0.372 nan 8.230 nan 0.000 0.429 267 V N 2.600 122.581 119.914 0.112 0.000 2.555 267 V HA 0.669 4.791 4.120 0.002 0.000 0.302 267 V C -0.268 175.957 176.094 0.220 0.000 1.038 267 V CA -0.430 61.951 62.300 0.134 0.000 0.887 267 V CB 1.813 33.712 31.823 0.127 0.000 0.991 267 V HN 0.765 nan 8.190 nan 0.000 0.434 277 c N 3.379 121.998 118.600 0.032 0.000 2.865 277 c HA 0.480 5.051 4.570 0.002 0.000 0.545 277 c C 0.069 174.196 174.090 0.062 0.000 1.154 277 c CA 0.621 56.975 56.329 0.041 0.000 1.375 277 c CB -1.719 40.810 42.510 0.032 0.000 1.627 277 c HN 0.519 nan 8.230 nan 0.000 0.623 278 N N 0.749 119.498 118.700 0.082 0.000 2.301 278 N HA 0.093 4.834 4.740 0.002 0.000 0.247 278 N C -0.777 174.874 175.510 0.235 0.000 1.347 278 N CA -0.173 52.949 53.050 0.121 0.000 0.844 278 N CB -0.332 38.183 38.487 0.046 0.000 1.332 278 N HN 0.228 nan 8.380 nan 0.000 0.494 279 V N 1.791 121.816 119.914 0.185 0.000 2.546 279 V HA 0.430 4.551 4.120 0.002 0.000 0.284 279 V C -2.109 174.050 176.094 0.109 0.000 1.050 279 V CA -1.447 60.942 62.300 0.148 0.000 0.981 279 V CB 1.193 33.054 31.823 0.063 0.000 0.990 279 V HN 0.090 nan 8.190 nan 0.000 0.474 280 P HA 0.187 nan 4.420 nan 0.000 0.271 280 P C 0.590 177.745 177.300 -0.242 0.000 1.216 280 P CA 0.025 62.880 63.100 -0.408 0.000 0.771 280 P CB 0.591 32.085 31.700 -0.344 0.000 0.864 281 L N 1.624 122.679 121.223 -0.281 0.000 2.446 281 L HA 0.214 4.556 4.340 0.002 0.000 0.219 281 L C 1.403 178.197 176.870 -0.126 0.000 1.116 281 L CA 1.027 55.774 54.840 -0.156 0.000 0.844 281 L CB -0.421 41.555 42.059 -0.137 0.000 0.970 281 L HN 0.727 nan 8.230 nan 0.000 0.457 282 G N -1.886 106.823 108.800 -0.152 0.000 2.207 282 G HA2 -0.151 3.810 3.960 0.002 0.000 0.193 282 G HA3 -0.151 3.810 3.960 0.002 0.000 0.193 282 G C 0.644 175.485 174.900 -0.098 0.000 1.050 282 G CA -0.356 44.680 45.100 -0.106 0.000 0.780 282 G HN -0.152 nan 8.290 nan 0.000 0.504 283 M N 0.423 119.947 119.600 -0.126 0.000 2.077 283 M HA 0.065 4.547 4.480 0.002 0.000 0.261 283 M C 2.053 178.316 176.300 -0.062 0.000 1.070 283 M CA 1.966 57.208 55.300 -0.096 0.000 1.125 283 M CB -0.981 31.550 32.600 -0.114 0.000 1.339 283 M HN 0.477 nan 8.290 nan 0.000 0.409 284 E N 0.353 120.519 120.200 -0.057 0.000 2.072 284 E HA -0.147 4.204 4.350 0.002 0.000 0.191 284 E C 1.977 178.568 176.600 -0.015 0.000 0.985 284 E CA 1.659 58.053 56.400 -0.010 0.000 0.801 284 E CB 0.149 29.870 29.700 0.034 0.000 0.750 284 E HN 0.509 nan 8.360 nan 0.000 0.452 285 S N -1.118 114.563 115.700 -0.032 0.000 2.453 285 S HA 0.026 4.498 4.470 0.002 0.000 0.231 285 S C 1.685 176.269 174.600 -0.028 0.000 1.005 285 S CA 1.013 59.196 58.200 -0.028 0.000 0.949 285 S CB 0.124 63.303 63.200 -0.034 0.000 0.774 285 S HN 0.523 nan 8.310 nan 0.000 0.510 286 G N 1.546 110.326 108.800 -0.033 0.000 2.175 286 G HA2 -0.332 3.630 3.960 0.002 0.000 0.244 286 G HA3 -0.332 3.630 3.960 0.002 0.000 0.244 286 G C 0.865 175.748 174.900 -0.030 0.000 0.982 286 G CA 0.423 45.506 45.100 -0.029 0.000 0.641 286 G HN 0.545 nan 8.290 nan 0.000 0.527 287 R N 0.061 120.541 120.500 -0.033 0.000 2.127 287 R HA 0.080 4.421 4.340 0.002 0.000 0.238 287 R C 0.996 177.278 176.300 -0.030 0.000 1.134 287 R CA 1.035 57.118 56.100 -0.029 0.000 0.975 287 R CB -0.209 30.072 30.300 -0.033 0.000 0.865 287 R HN 0.505 nan 8.270 nan 0.000 0.447 288 I N 1.827 122.370 120.570 -0.046 0.000 2.322 288 I HA 0.121 4.292 4.170 0.002 0.000 0.292 288 I C 0.362 176.452 176.117 -0.044 0.000 1.060 288 I CA -0.537 60.732 61.300 -0.050 0.000 1.309 288 I CB 1.410 39.367 38.000 -0.071 0.000 1.415 288 I HN 0.157 nan 8.210 nan 0.000 0.492 289 A N 5.605 128.403 122.820 -0.038 0.000 2.313 289 A HA 0.223 4.545 4.320 0.002 0.000 0.261 289 A C 1.164 178.726 177.584 -0.036 0.000 1.090 289 A CA -0.388 51.629 52.037 -0.033 0.000 0.807 289 A CB 0.261 19.243 19.000 -0.030 0.000 1.055 289 A HN 0.754 nan 8.150 nan 0.000 0.492 290 N N 0.207 118.889 118.700 -0.029 0.000 2.205 290 N HA -0.145 4.596 4.740 0.002 0.000 0.186 290 N C 1.152 176.646 175.510 -0.027 0.000 1.015 290 N CA 1.777 54.811 53.050 -0.026 0.000 0.862 290 N CB -0.208 38.269 38.487 -0.017 0.000 0.986 290 N HN 0.725 nan 8.380 nan 0.000 0.429 291 E N 0.598 120.781 120.200 -0.029 0.000 2.347 291 E HA -0.032 4.320 4.350 0.002 0.000 0.196 291 E C 1.519 178.102 176.600 -0.029 0.000 1.008 291 E CA 0.498 56.883 56.400 -0.026 0.000 0.852 291 E CB -0.021 29.662 29.700 -0.029 0.000 0.783 291 E HN 0.464 nan 8.360 nan 0.000 0.505 292 Q N -0.308 119.466 119.800 -0.044 0.000 2.424 292 Q HA 0.143 4.485 4.340 0.002 0.000 0.204 292 Q C 0.015 175.984 176.000 -0.051 0.000 0.933 292 Q CA 0.291 56.057 55.803 -0.061 0.000 0.929 292 Q CB 0.494 29.182 28.738 -0.083 0.000 1.037 292 Q HN 0.283 nan 8.270 nan 0.000 0.511 293 I N 1.184 121.725 120.570 -0.048 0.000 2.336 293 I HA 0.228 4.400 4.170 0.002 0.000 0.292 293 I C 0.092 176.174 176.117 -0.058 0.000 0.991 293 I CA -0.500 60.763 61.300 -0.063 0.000 1.227 293 I CB 1.464 39.422 38.000 -0.071 0.000 1.366 293 I HN -0.022 nan 8.210 nan 0.000 0.466 294 S N 4.563 120.216 115.700 -0.078 0.000 2.776 294 S HA 0.973 5.445 4.470 0.002 0.000 0.292 294 S C -0.937 173.548 174.600 -0.193 0.000 1.187 294 S CA -0.714 57.439 58.200 -0.079 0.000 0.834 294 S CB 2.369 65.566 63.200 -0.004 0.000 1.199 294 S HN 0.855 nan 8.310 nan 0.000 0.514 295 A N 0.367 123.075 122.820 -0.185 0.000 2.609 295 A HA 0.758 5.080 4.320 0.002 0.000 0.291 295 A C 0.737 178.135 177.584 -0.310 0.000 1.096 295 A CA -0.114 51.715 52.037 -0.347 0.000 0.684 295 A CB 0.695 19.443 19.000 -0.420 0.000 1.282 295 A HN 1.677 nan 8.150 nan 0.000 0.412 296 S N 0.102 115.391 115.700 -0.684 0.000 2.400 296 S HA 0.128 4.599 4.470 0.002 0.000 0.232 296 S C 0.911 175.383 174.600 -0.213 0.000 1.025 296 S CA 1.470 59.273 58.200 -0.662 0.000 0.993 296 S CB -0.623 61.981 63.200 -0.994 0.000 0.808 296 S HN 2.403 nan 8.310 nan 0.000 0.478 297 S N -1.562 114.118 115.700 -0.033 0.000 2.615 297 S HA 0.616 5.087 4.470 0.002 0.000 0.268 297 S C -1.034 173.699 174.600 0.222 0.000 1.146 297 S CA -0.404 57.827 58.200 0.052 0.000 0.818 297 S CB 1.546 64.740 63.200 -0.010 0.000 1.111 297 S HN 0.272 nan 8.310 nan 0.000 0.465 298 T N 0.683 115.315 114.554 0.131 0.000 2.916 298 T HA 0.516 4.868 4.350 0.002 0.000 0.305 298 T C -1.593 173.135 174.700 0.048 0.000 1.119 298 T CA -0.412 61.769 62.100 0.134 0.000 1.008 298 T CB 0.864 69.867 68.868 0.225 0.000 1.129 298 T HN 0.704 nan 8.240 nan 0.000 0.480 299 Y N 3.071 123.292 120.300 -0.131 0.000 2.805 299 Y HA 0.107 4.659 4.550 0.003 0.000 0.337 299 Y C 1.954 177.826 175.900 -0.048 0.000 1.252 299 Y CA 0.969 58.981 58.100 -0.147 0.000 1.515 299 Y CB 0.758 39.075 38.460 -0.239 0.000 1.305 299 Y HN 0.775 nan 8.280 nan 0.000 0.600 300 S N 1.287 116.612 115.700 -0.625 0.000 2.442 300 S HA -0.204 4.267 4.470 0.002 0.000 0.236 300 S C 1.220 175.656 174.600 -0.274 0.000 1.007 300 S CA 1.122 59.078 58.200 -0.406 0.000 0.965 300 S CB -0.390 62.549 63.200 -0.436 0.000 0.773 300 S HN 0.841 nan 8.310 nan 0.000 0.504 301 D N 1.083 121.316 120.400 -0.278 0.000 2.349 301 D HA 0.151 4.792 4.640 0.002 0.000 0.224 301 D C 1.401 177.743 176.300 0.070 0.000 1.029 301 D CA 0.624 54.607 54.000 -0.029 0.000 0.879 301 D CB -0.978 39.884 40.800 0.102 0.000 0.906 301 D HN 0.578 nan 8.370 nan 0.000 0.528 302 G N 1.019 109.868 108.800 0.081 0.000 2.168 302 G HA2 -0.333 3.629 3.960 0.002 0.000 0.257 302 G HA3 -0.333 3.629 3.960 0.002 0.000 0.257 302 G C 1.037 175.993 174.900 0.093 0.000 0.997 302 G CA 0.307 45.455 45.100 0.081 0.000 0.708 302 G HN 0.377 nan 8.290 nan 0.000 0.520 303 R N -1.606 118.992 120.500 0.164 0.000 2.397 303 R HA 0.228 4.569 4.340 0.002 0.000 0.241 303 R C 0.169 176.321 176.300 -0.247 0.000 0.914 303 R CA -0.025 56.074 56.100 -0.002 0.000 1.071 303 R CB 0.164 30.487 30.300 0.037 0.000 1.116 303 R HN 0.527 nan 8.270 nan 0.000 0.524 304 W N 1.866 123.184 121.300 0.029 0.000 1.380 304 W HA 0.165 4.826 4.660 0.002 0.000 0.298 304 W C 0.170 176.716 176.519 0.046 0.000 0.837 304 W CA -0.587 56.746 57.345 -0.021 0.000 2.343 304 W CB 0.310 29.681 29.460 -0.149 0.000 2.070 304 W HN -0.176 nan 8.180 nan 0.000 0.500 305 T N -2.570 112.111 114.554 0.212 0.000 2.860 305 T HA 0.177 4.529 4.350 0.002 0.000 0.299 305 T C -1.466 173.444 174.700 0.349 0.000 1.045 305 T CA -1.271 60.979 62.100 0.251 0.000 1.071 305 T CB 1.631 70.575 68.868 0.126 0.000 0.985 305 T HN -0.192 nan 8.240 nan 0.000 0.537 306 P HA -0.102 nan 4.420 nan 0.000 0.217 306 P C 1.245 178.570 177.300 0.041 0.000 1.148 306 P CA 1.028 64.178 63.100 0.083 0.000 0.828 306 P CB -0.015 31.640 31.700 -0.075 0.000 0.783 307 Q N -1.180 118.650 119.800 0.051 0.000 2.482 307 Q HA -0.012 4.329 4.340 0.002 0.000 0.209 307 Q C 1.415 177.430 176.000 0.024 0.000 0.961 307 Q CA 0.840 56.654 55.803 0.019 0.000 0.945 307 Q CB -0.497 28.248 28.738 0.011 0.000 1.012 307 Q HN 0.434 nan 8.270 nan 0.000 0.515 308 Q N -1.003 118.831 119.800 0.056 0.000 2.246 308 Q HA 0.107 4.448 4.340 0.002 0.000 0.202 308 Q C 0.761 176.802 176.000 0.070 0.000 0.883 308 Q CA 0.268 56.092 55.803 0.035 0.000 0.952 308 Q CB 0.618 29.352 28.738 -0.005 0.000 1.078 308 Q HN 0.262 nan 8.270 nan 0.000 0.493 309 S N -0.401 115.348 115.700 0.082 0.000 2.634 309 S HA 0.153 4.624 4.470 0.002 0.000 0.221 309 S C 0.371 174.982 174.600 0.017 0.000 0.952 309 S CA -0.561 57.689 58.200 0.083 0.000 0.930 309 S CB 0.165 63.403 63.200 0.063 0.000 0.780 309 S HN 0.164 nan 8.310 nan 0.000 0.498 310 R N 0.850 121.353 120.500 0.004 0.000 2.390 310 R HA 0.382 4.723 4.340 0.002 0.000 0.291 310 R C -0.379 175.914 176.300 -0.011 0.000 1.070 310 R CA -0.778 55.313 56.100 -0.015 0.000 1.014 310 R CB 0.438 30.731 30.300 -0.012 0.000 1.007 310 R HN 0.253 nan 8.270 nan 0.000 0.466 311 L N 4.053 125.254 121.223 -0.037 0.000 2.543 311 L HA -0.136 4.205 4.340 0.002 0.000 0.285 311 L C 0.511 177.374 176.870 -0.011 0.000 1.236 311 L CA 1.020 55.808 54.840 -0.087 0.000 0.871 311 L CB -0.164 41.829 42.059 -0.110 0.000 1.121 311 L HN 0.701 nan 8.230 nan 0.000 0.501 312 H N 0.954 120.040 119.070 0.026 0.000 2.921 312 H HA -0.160 4.397 4.556 0.002 0.000 0.281 312 H C 0.689 176.023 175.328 0.009 0.000 1.165 312 H CA 0.715 56.775 56.048 0.020 0.000 1.151 312 H CB -1.779 27.993 29.762 0.017 0.000 1.311 312 H HN 0.763 nan 8.280 nan 0.000 0.361 313 G N 1.156 110.004 108.800 0.080 0.000 2.442 313 G HA2 0.224 4.185 3.960 0.002 0.000 0.249 313 G HA3 0.224 4.185 3.960 0.002 0.000 0.249 313 G C 1.044 175.960 174.900 0.026 0.000 1.263 313 G CA 0.235 45.360 45.100 0.042 0.000 0.846 313 G HN 0.320 nan 8.290 nan 0.000 0.555 314 D N 0.491 120.896 120.400 0.008 0.000 2.323 314 D HA -0.064 4.578 4.640 0.002 0.000 0.209 314 D C 0.156 176.433 176.300 -0.039 0.000 0.973 314 D CA 0.236 54.234 54.000 -0.005 0.000 0.874 314 D CB 0.412 41.209 40.800 -0.005 0.000 0.930 314 D HN 0.251 nan 8.370 nan 0.000 0.521 315 D N 0.328 120.687 120.400 -0.068 0.000 2.458 315 D HA 0.185 4.826 4.640 0.002 0.000 0.258 315 D C -0.062 176.101 176.300 -0.228 0.000 1.134 315 D CA -0.428 53.493 54.000 -0.131 0.000 0.915 315 D CB -0.121 40.611 40.800 -0.114 0.000 1.028 315 D HN -0.150 nan 8.370 nan 0.000 0.508 316 N N 1.248 119.778 118.700 -0.284 0.000 1.217 316 N HA -0.179 4.562 4.740 0.002 0.000 0.134 316 N C 0.340 175.713 175.510 -0.229 0.000 0.831 316 N CA 1.544 54.286 53.050 -0.513 0.000 0.924 316 N CB -1.287 36.423 38.487 -1.296 0.000 1.146 316 N HN 0.589 nan 8.380 nan 0.000 0.558 317 G N -2.270 106.418 108.800 -0.186 0.000 2.554 317 G HA2 0.422 4.383 3.960 0.002 0.000 0.306 317 G HA3 0.422 4.383 3.960 0.002 0.000 0.306 317 G C -2.121 172.956 174.900 0.295 0.000 1.320 317 G CA -0.115 45.073 45.100 0.147 0.000 0.800 317 G HN 0.587 nan 8.290 nan 0.000 0.481 318 W N 1.264 122.657 121.300 0.155 0.000 2.316 318 W HA 0.698 5.359 4.660 0.002 0.000 0.311 318 W C -0.497 176.106 176.519 0.139 0.000 1.217 318 W CA -0.057 57.373 57.345 0.140 0.000 1.199 318 W CB 1.480 30.966 29.460 0.043 0.000 1.202 318 W HN 0.444 nan 8.180 nan 0.000 0.528 319 T N 8.981 122.980 114.554 -0.927 0.000 2.886 319 T HA 0.364 4.715 4.350 0.002 0.000 0.292 319 T C -2.427 171.477 174.700 -1.326 0.000 1.012 319 T CA -1.159 60.215 62.100 -1.210 0.000 0.982 319 T CB 2.065 70.372 68.868 -0.934 0.000 1.018 319 T HN 0.251 nan 8.240 nan 0.000 0.451 320 P HA 0.201 nan 4.420 nan 0.000 0.286 320 P C 0.648 177.779 177.300 -0.282 0.000 1.293 320 P CA -0.283 62.482 63.100 -0.558 0.000 0.770 320 P CB 0.966 32.412 31.700 -0.424 0.000 1.206 321 N N -0.459 118.164 118.700 -0.129 0.000 2.039 321 N HA -0.089 4.652 4.740 0.002 0.000 0.193 321 N C 0.221 175.693 175.510 -0.063 0.000 1.044 321 N CA 1.467 54.478 53.050 -0.064 0.000 0.847 321 N CB -0.511 37.934 38.487 -0.069 0.000 1.030 321 N HN 0.324 nan 8.380 nan 0.000 0.422 322 L N 0.507 121.653 121.223 -0.128 0.000 2.386 322 L HA 0.279 4.621 4.340 0.002 0.000 0.271 322 L C -1.218 175.511 176.870 -0.235 0.000 0.993 322 L CA -0.965 53.790 54.840 -0.142 0.000 0.819 322 L CB 1.930 43.941 42.059 -0.081 0.000 1.294 322 L HN -0.017 nan 8.230 nan 0.000 0.414 323 D N 2.358 122.575 120.400 -0.305 0.000 2.342 323 D HA 0.305 4.946 4.640 0.002 0.000 0.260 323 D C -0.190 175.979 176.300 -0.218 0.000 1.278 323 D CA 0.378 54.077 54.000 -0.502 0.000 0.910 323 D CB 0.873 41.299 40.800 -0.623 0.000 1.079 323 D HN 0.531 nan 8.370 nan 0.000 0.496 324 S N 1.252 116.835 115.700 -0.195 0.000 2.794 324 S HA 0.340 4.811 4.470 0.002 0.000 0.299 324 S C 0.414 175.149 174.600 0.224 0.000 1.179 324 S CA -0.936 57.353 58.200 0.149 0.000 0.838 324 S CB 1.196 64.448 63.200 0.087 0.000 1.206 324 S HN 0.304 nan 8.310 nan 0.000 0.523 325 N N -0.250 118.633 118.700 0.304 0.000 2.314 325 N HA 0.121 4.863 4.740 0.002 0.000 0.200 325 N C 0.185 175.807 175.510 0.186 0.000 1.135 325 N CA -0.278 52.943 53.050 0.286 0.000 0.835 325 N CB -0.217 38.426 38.487 0.260 0.000 0.989 325 N HN 0.634 nan 8.380 nan 0.000 0.478 326 K N -0.221 120.260 120.400 0.135 0.000 2.358 326 K HA 0.172 4.493 4.320 0.002 0.000 0.200 326 K C -0.103 176.562 176.600 0.109 0.000 1.030 326 K CA -0.124 56.230 56.287 0.111 0.000 1.097 326 K CB 0.680 33.226 32.500 0.077 0.000 0.862 326 K HN 0.150 nan 8.250 nan 0.000 0.534 327 E N 0.701 120.965 120.200 0.105 0.000 2.254 327 E HA 0.249 4.601 4.350 0.002 0.000 0.261 327 E C -0.641 176.069 176.600 0.184 0.000 1.051 327 E CA -0.562 55.885 56.400 0.078 0.000 0.902 327 E CB 1.035 30.802 29.700 0.111 0.000 1.168 327 E HN 0.019 nan 8.360 nan 0.000 0.423 328 Y N -1.706 118.638 120.300 0.072 0.000 2.552 328 Y HA 0.554 5.106 4.550 0.002 0.000 0.337 328 Y C -1.526 174.089 175.900 -0.476 0.000 1.094 328 Y CA -1.405 56.621 58.100 -0.123 0.000 1.028 328 Y CB 0.671 39.027 38.460 -0.173 0.000 1.321 328 Y HN 0.313 nan 8.280 nan 0.000 0.456 329 L N 3.376 124.289 121.223 -0.516 0.000 2.295 329 L HA 0.572 4.913 4.340 0.002 0.000 0.285 329 L C -0.633 176.097 176.870 -0.232 0.000 1.035 329 L CA -0.315 54.075 54.840 -0.750 0.000 0.806 329 L CB 1.689 43.172 42.059 -0.961 0.000 1.214 329 L HN 0.876 nan 8.230 nan 0.000 0.426 330 Q N 3.787 123.507 119.800 -0.134 0.000 2.333 330 Q HA 0.669 5.011 4.340 0.002 0.000 0.267 330 Q C -1.913 174.078 176.000 -0.015 0.000 1.012 330 Q CA -0.808 55.001 55.803 0.009 0.000 0.824 330 Q CB 2.020 30.848 28.738 0.149 0.000 1.290 330 Q HN 0.594 nan 8.270 nan 0.000 0.449 331 V N 3.349 123.268 119.914 0.008 0.000 2.448 331 V HA 0.229 4.351 4.120 0.002 0.000 0.295 331 V C -0.767 175.301 176.094 -0.044 0.000 1.025 331 V CA -0.819 61.461 62.300 -0.032 0.000 0.859 331 V CB 1.686 33.462 31.823 -0.078 0.000 0.988 331 V HN 0.786 nan 8.190 nan 0.000 0.431 332 D N 3.894 124.215 120.400 -0.132 0.000 2.380 332 D HA 0.325 4.966 4.640 0.002 0.000 0.230 332 D C 0.799 176.889 176.300 -0.350 0.000 1.154 332 D CA -0.158 53.582 54.000 -0.433 0.000 0.859 332 D CB 1.349 41.885 40.800 -0.439 0.000 1.045 332 D HN 0.450 nan 8.370 nan 0.000 0.495 333 L N 3.808 124.820 121.223 -0.352 0.000 2.552 333 L HA 0.031 4.373 4.340 0.002 0.000 0.227 333 L C 1.606 178.345 176.870 -0.219 0.000 1.146 333 L CA -0.107 54.608 54.840 -0.209 0.000 0.858 333 L CB -0.218 41.759 42.059 -0.137 0.000 0.969 333 L HN 0.397 nan 8.230 nan 0.000 0.451 334 R N -2.265 117.974 120.500 -0.435 0.000 3.594 334 R HA -0.228 4.113 4.340 0.002 0.000 0.317 334 R C -0.197 175.643 176.300 -0.766 0.000 0.681 334 R CA 1.753 57.486 56.100 -0.613 0.000 1.656 334 R CB -1.818 28.098 30.300 -0.640 0.000 1.720 334 R HN 0.297 nan 8.270 nan 0.000 0.480 335 F N 0.081 119.938 119.950 -0.156 0.000 2.593 335 F HA 0.523 5.051 4.527 0.003 0.000 0.320 335 F C 0.575 176.309 175.800 -0.109 0.000 1.060 335 F CA -1.275 56.661 58.000 -0.107 0.000 0.940 335 F CB 0.751 39.706 39.000 -0.075 0.000 1.268 335 F HN -0.175 nan 8.300 nan 0.000 0.475 336 L N 2.027 123.316 121.223 0.110 0.000 2.534 336 L HA 0.312 4.653 4.340 0.002 0.000 0.271 336 L C -0.190 176.703 176.870 0.038 0.000 1.178 336 L CA 1.052 55.915 54.840 0.038 0.000 0.907 336 L CB -0.277 41.802 42.059 0.033 0.000 1.164 336 L HN 0.656 nan 8.230 nan 0.000 0.482 337 T N 5.304 119.862 114.554 0.007 0.000 2.909 337 T HA 0.472 4.823 4.350 0.002 0.000 0.299 337 T C -0.365 174.329 174.700 -0.010 0.000 1.073 337 T CA -0.883 61.217 62.100 -0.000 0.000 0.999 337 T CB 1.605 70.469 68.868 -0.006 0.000 1.098 337 T HN 0.312 nan 8.240 nan 0.000 0.477 338 M N 2.826 122.422 119.600 -0.007 0.000 2.188 338 M HA 0.363 4.845 4.480 0.002 0.000 0.354 338 M C -0.600 175.696 176.300 -0.006 0.000 1.342 338 M CA -0.700 54.597 55.300 -0.005 0.000 1.117 338 M CB 0.033 32.636 32.600 0.004 0.000 1.670 338 M HN 0.454 nan 8.290 nan 0.000 0.466 339 L N 4.593 125.806 121.223 -0.017 0.000 2.313 339 L HA 0.495 4.836 4.340 0.002 0.000 0.283 339 L C 0.721 177.581 176.870 -0.016 0.000 1.013 339 L CA 0.288 55.116 54.840 -0.021 0.000 0.816 339 L CB 1.582 43.607 42.059 -0.057 0.000 1.236 339 L HN 0.889 nan 8.230 nan 0.000 0.419 340 T N 1.209 115.780 114.554 0.028 0.000 2.975 340 T HA 0.787 5.139 4.350 0.002 0.000 0.261 340 T C 0.281 175.010 174.700 0.048 0.000 0.984 340 T CA 0.320 62.439 62.100 0.031 0.000 0.911 340 T CB 0.313 69.208 68.868 0.045 0.000 1.127 340 T HN 0.866 nan 8.240 nan 0.000 0.514 341 A N 0.541 123.415 122.820 0.090 0.000 2.597 341 A HA 0.730 5.052 4.320 0.002 0.000 0.292 341 A C -2.047 175.660 177.584 0.205 0.000 1.057 341 A CA -0.962 51.140 52.037 0.109 0.000 0.674 341 A CB 0.827 19.830 19.000 0.004 0.000 1.278 341 A HN 0.360 nan 8.150 nan 0.000 0.416 342 I N 0.435 121.091 120.570 0.144 0.000 2.619 342 I HA 0.676 4.847 4.170 0.002 0.000 0.292 342 I C 0.117 176.339 176.117 0.174 0.000 1.100 342 I CA -0.571 60.800 61.300 0.119 0.000 1.043 342 I CB 2.285 40.244 38.000 -0.069 0.000 1.239 342 I HN 0.941 nan 8.210 nan 0.000 0.420 343 A N 3.587 126.534 122.820 0.211 0.000 2.371 343 A HA 0.934 5.255 4.320 0.002 0.000 0.311 343 A C -0.431 177.200 177.584 0.077 0.000 1.068 343 A CA -0.506 51.641 52.037 0.182 0.000 0.744 343 A CB 1.594 20.779 19.000 0.308 0.000 1.239 343 A HN 0.704 nan 8.150 nan 0.000 0.435 344 T N -0.200 114.395 114.554 0.069 0.000 2.906 344 T HA 0.796 5.147 4.350 0.002 0.000 0.295 344 T C -0.622 174.103 174.700 0.043 0.000 1.075 344 T CA -0.673 61.446 62.100 0.032 0.000 1.005 344 T CB 1.607 70.491 68.868 0.026 0.000 1.136 344 T HN 0.688 nan 8.240 nan 0.000 0.498 345 Q N -0.429 119.394 119.800 0.040 0.000 2.484 345 Q HA 0.657 4.998 4.340 0.002 0.000 0.285 345 Q C 0.242 176.321 176.000 0.131 0.000 1.097 345 Q CA -1.274 54.560 55.803 0.052 0.000 0.802 345 Q CB 2.401 31.135 28.738 -0.008 0.000 1.444 345 Q HN 0.999 nan 8.270 nan 0.000 0.429 346 G N -0.040 108.863 108.800 0.171 0.000 2.531 346 G HA2 0.719 4.680 3.960 0.002 0.000 0.253 346 G HA3 0.719 4.680 3.960 0.002 0.000 0.253 346 G C -1.147 173.895 174.900 0.236 0.000 1.439 346 G CA -0.028 45.236 45.100 0.273 0.000 1.056 346 G HN 0.611 nan 8.290 nan 0.000 0.555 347 A N -1.375 121.632 122.820 0.311 0.000 2.572 347 A HA 0.687 5.009 4.320 0.002 0.000 0.295 347 A C -1.093 176.692 177.584 0.334 0.000 1.072 347 A CA -0.578 51.641 52.037 0.302 0.000 0.691 347 A CB 1.281 20.518 19.000 0.395 0.000 1.291 347 A HN 0.540 nan 8.150 nan 0.000 0.404 348 I N 1.573 122.282 120.570 0.231 0.000 2.362 348 I HA 0.280 4.452 4.170 0.002 0.000 0.289 348 I C 0.697 176.943 176.117 0.216 0.000 0.994 348 I CA -0.526 60.890 61.300 0.193 0.000 1.158 348 I CB 1.860 39.919 38.000 0.098 0.000 1.315 348 I HN 0.622 nan 8.210 nan 0.000 0.451 349 S N 4.963 120.869 115.700 0.344 0.000 2.546 349 S HA 0.092 4.563 4.470 0.002 0.000 0.290 349 S C 1.348 176.029 174.600 0.134 0.000 1.290 349 S CA -0.020 58.370 58.200 0.316 0.000 1.069 349 S CB 0.372 63.862 63.200 0.483 0.000 0.846 349 S HN 0.573 nan 8.310 nan 0.000 0.495 350 R N 2.933 123.463 120.500 0.051 0.000 2.148 350 R HA -0.039 4.303 4.340 0.002 0.000 0.223 350 R C 1.761 178.089 176.300 0.046 0.000 1.088 350 R CA 1.453 57.568 56.100 0.025 0.000 0.985 350 R CB -0.042 30.245 30.300 -0.022 0.000 0.880 350 R HN 0.625 nan 8.270 nan 0.000 0.451 351 E N -0.665 119.581 120.200 0.076 0.000 2.076 351 E HA -0.090 4.261 4.350 0.002 0.000 0.190 351 E C 1.773 178.427 176.600 0.090 0.000 0.979 351 E CA 1.729 58.179 56.400 0.084 0.000 0.807 351 E CB 0.130 29.898 29.700 0.112 0.000 0.761 351 E HN 0.384 nan 8.360 nan 0.000 0.454 352 T N -3.426 111.199 114.554 0.118 0.000 2.959 352 T HA 0.042 4.394 4.350 0.002 0.000 0.254 352 T C 0.563 175.306 174.700 0.071 0.000 1.003 352 T CA -0.141 62.019 62.100 0.100 0.000 0.950 352 T CB 0.402 69.349 68.868 0.133 0.000 1.090 352 T HN -0.101 nan 8.240 nan 0.000 0.503 353 Q N 0.251 120.095 119.800 0.073 0.000 2.305 353 Q HA -0.147 4.195 4.340 0.002 0.000 0.203 353 Q C -0.717 175.283 176.000 0.000 0.000 0.663 353 Q CA 0.876 56.703 55.803 0.042 0.000 1.389 353 Q CB -2.500 26.255 28.738 0.028 0.000 1.566 353 Q HN 0.616 nan 8.270 nan 0.000 0.755 354 N N 1.038 119.718 118.700 -0.032 0.000 2.513 354 N HA 0.326 5.067 4.740 0.002 0.000 0.268 354 N C 0.492 175.769 175.510 -0.388 0.000 1.180 354 N CA 1.067 53.990 53.050 -0.212 0.000 0.948 354 N CB 0.833 39.154 38.487 -0.277 0.000 1.083 354 N HN 0.309 nan 8.380 nan 0.000 0.455 355 G N 1.406 109.997 108.800 -0.348 0.000 2.343 355 G HA2 0.514 4.476 3.960 0.002 0.000 0.319 355 G HA3 0.514 4.476 3.960 0.002 0.000 0.319 355 G C -1.299 173.464 174.900 -0.228 0.000 1.126 355 G CA -0.264 44.731 45.100 -0.174 0.000 0.889 355 G HN 0.404 nan 8.290 nan 0.000 0.457 356 Y N 1.007 121.451 120.300 0.240 0.000 2.425 356 Y HA 0.589 5.141 4.550 0.003 0.000 0.344 356 Y C -0.344 175.723 175.900 0.278 0.000 0.969 356 Y CA -0.924 57.268 58.100 0.153 0.000 1.052 356 Y CB 2.159 40.618 38.460 -0.002 0.000 1.215 356 Y HN 0.736 nan 8.280 nan 0.000 0.451 357 Y N -1.204 119.284 120.300 0.314 0.000 2.597 357 Y HA 0.790 5.341 4.550 0.002 0.000 0.340 357 Y C -1.628 174.449 175.900 0.294 0.000 1.097 357 Y CA -1.901 56.348 58.100 0.249 0.000 1.037 357 Y CB 0.349 38.922 38.460 0.188 0.000 1.305 357 Y HN 0.279 nan 8.280 nan 0.000 0.463 358 V N 2.662 122.831 119.914 0.425 0.000 2.546 358 V HA 0.244 4.366 4.120 0.002 0.000 0.284 358 V C 0.392 176.775 176.094 0.482 0.000 1.050 358 V CA -0.422 62.129 62.300 0.419 0.000 0.981 358 V CB 1.364 33.407 31.823 0.367 0.000 0.990 358 V HN 0.922 nan 8.190 nan 0.000 0.474 359 K N 2.045 122.694 120.400 0.415 0.000 2.348 359 K HA 0.194 4.516 4.320 0.002 0.000 0.194 359 K C 0.380 177.148 176.600 0.280 0.000 1.052 359 K CA 0.489 56.990 56.287 0.356 0.000 1.004 359 K CB 0.690 33.344 32.500 0.257 0.000 0.873 359 K HN 0.793 nan 8.250 nan 0.000 0.523 360 S N -0.294 115.585 115.700 0.299 0.000 2.547 360 S HA 0.507 4.978 4.470 0.002 0.000 0.270 360 S C -1.291 173.520 174.600 0.352 0.000 1.150 360 S CA -1.088 57.254 58.200 0.236 0.000 0.850 360 S CB 0.889 64.168 63.200 0.133 0.000 1.118 360 S HN 0.218 nan 8.310 nan 0.000 0.461 361 Y N -0.647 119.822 120.300 0.282 0.000 2.615 361 Y HA 0.828 5.380 4.550 0.003 0.000 0.341 361 Y C -0.943 175.162 175.900 0.341 0.000 1.089 361 Y CA -1.233 57.031 58.100 0.273 0.000 1.049 361 Y CB 0.909 39.498 38.460 0.216 0.000 1.296 361 Y HN 0.752 nan 8.280 nan 0.000 0.470 362 K N 1.097 121.769 120.400 0.453 0.000 2.211 362 K HA 0.697 5.018 4.320 0.002 0.000 0.237 362 K C -1.879 174.976 176.600 0.425 0.000 1.002 362 K CA -1.164 55.365 56.287 0.403 0.000 0.885 362 K CB 2.259 34.887 32.500 0.212 0.000 1.136 362 K HN 0.663 nan 8.250 nan 0.000 0.448 363 L N 0.828 122.275 121.223 0.374 0.000 2.381 363 L HA 0.383 4.724 4.340 0.002 0.000 0.274 363 L C -1.196 175.772 176.870 0.163 0.000 0.988 363 L CA -0.028 54.958 54.840 0.244 0.000 0.824 363 L CB 1.768 43.974 42.059 0.246 0.000 1.263 363 L HN 0.665 nan 8.230 nan 0.000 0.410 364 E N 3.897 124.146 120.200 0.081 0.000 2.222 364 E HA 0.734 5.086 4.350 0.002 0.000 0.267 364 E C -1.616 175.119 176.600 0.225 0.000 0.884 364 E CA -0.796 55.659 56.400 0.091 0.000 0.764 364 E CB 2.106 31.765 29.700 -0.068 0.000 1.169 364 E HN 0.576 nan 8.360 nan 0.000 0.413 365 V N 0.129 120.213 119.914 0.284 0.000 3.078 365 V HA 0.888 5.010 4.120 0.002 0.000 0.311 365 V C -0.789 175.327 176.094 0.036 0.000 1.138 365 V CA -0.667 61.756 62.300 0.204 0.000 1.007 365 V CB 1.829 33.684 31.823 0.054 0.000 1.045 365 V HN 0.536 nan 8.190 nan 0.000 0.432 366 S N 0.426 116.004 115.700 -0.203 0.000 2.535 366 S HA 0.512 4.983 4.470 0.002 0.000 0.272 366 S C 0.583 175.044 174.600 -0.232 0.000 1.149 366 S CA 0.237 58.130 58.200 -0.511 0.000 0.888 366 S CB 1.993 64.288 63.200 -1.509 0.000 1.110 366 S HN 1.754 nan 8.310 nan 0.000 0.463 367 T N 0.912 115.350 114.554 -0.194 0.000 3.085 367 T HA 0.069 4.420 4.350 0.002 0.000 0.263 367 T C 0.809 175.498 174.700 -0.017 0.000 1.127 367 T CA 1.322 63.377 62.100 -0.075 0.000 1.103 367 T CB -0.503 68.321 68.868 -0.073 0.000 0.921 367 T HN 0.697 nan 8.240 nan 0.000 0.510 368 N N -0.665 117.947 118.700 -0.146 0.000 2.011 368 N HA 0.273 5.015 4.740 0.002 0.000 0.228 368 N C 1.352 176.590 175.510 -0.454 0.000 1.378 368 N CA 0.435 53.399 53.050 -0.144 0.000 0.852 368 N CB 0.095 38.498 38.487 -0.140 0.000 1.111 368 N HN 0.434 nan 8.380 nan 0.000 0.497 369 G N 0.179 108.313 108.800 -1.110 0.000 2.217 369 G HA2 -0.315 3.646 3.960 0.002 0.000 0.246 369 G HA3 -0.315 3.646 3.960 0.002 0.000 0.246 369 G C 0.663 175.168 174.900 -0.658 0.000 0.990 369 G CA 0.610 44.886 45.100 -1.374 0.000 0.627 369 G HN 0.449 nan 8.290 nan 0.000 0.522 370 E N -0.384 119.471 120.200 -0.576 0.000 2.354 370 E HA 0.119 4.471 4.350 0.002 0.000 0.203 370 E C -0.329 176.135 176.600 -0.227 0.000 0.841 370 E CA -0.082 56.182 56.400 -0.226 0.000 1.046 370 E CB 0.498 30.126 29.700 -0.120 0.000 1.040 370 E HN 0.380 nan 8.360 nan 0.000 0.504 371 D N 0.253 120.423 120.400 -0.383 0.000 2.274 371 D HA 0.191 4.833 4.640 0.002 0.000 0.239 371 D C -1.055 175.030 176.300 -0.358 0.000 1.104 371 D CA -0.014 53.896 54.000 -0.150 0.000 0.840 371 D CB 0.702 41.440 40.800 -0.104 0.000 1.100 371 D HN -0.004 nan 8.370 nan 0.000 0.477 372 W N 1.833 123.149 121.300 0.027 0.000 2.761 372 W HA 0.487 5.148 4.660 0.002 0.000 0.340 372 W C 0.140 176.613 176.519 -0.078 0.000 1.072 372 W CA -0.982 56.330 57.345 -0.055 0.000 1.215 372 W CB 1.733 31.143 29.460 -0.083 0.000 1.420 372 W HN 0.009 nan 8.180 nan 0.000 0.519 373 M N 2.758 122.366 119.600 0.014 0.000 2.259 373 M HA 0.530 5.012 4.480 0.002 0.000 0.304 373 M C -1.527 174.770 176.300 -0.005 0.000 1.019 373 M CA -0.777 54.390 55.300 -0.221 0.000 0.922 373 M CB 1.213 33.417 32.600 -0.660 0.000 1.600 373 M HN 0.165 nan 8.290 nan 0.000 0.433 374 V N 5.429 125.348 119.914 0.008 0.000 2.455 374 V HA 0.110 4.231 4.120 0.002 0.000 0.273 374 V C -0.415 175.742 176.094 0.106 0.000 1.045 374 V CA -0.419 61.869 62.300 -0.020 0.000 0.976 374 V CB 0.380 32.001 31.823 -0.336 0.000 0.993 374 V HN 0.746 nan 8.190 nan 0.000 0.475 375 Y N 6.472 126.804 120.300 0.053 0.000 2.610 375 Y HA 0.225 4.777 4.550 0.003 0.000 0.332 375 Y C 0.749 176.753 175.900 0.174 0.000 1.201 375 Y CA 0.179 58.352 58.100 0.123 0.000 1.465 375 Y CB 0.261 38.846 38.460 0.209 0.000 1.283 375 Y HN 0.580 nan 8.280 nan 0.000 0.563 376 R N 3.615 124.000 120.500 -0.193 0.000 2.787 376 R HA 0.304 4.646 4.340 0.002 0.000 0.271 376 R C -1.354 174.815 176.300 -0.218 0.000 0.993 376 R CA -1.005 55.037 56.100 -0.097 0.000 0.993 376 R CB 1.453 31.765 30.300 0.020 0.000 1.155 376 R HN 0.772 nan 8.270 nan 0.000 0.486 377 H N 0.528 119.472 119.070 -0.209 0.000 2.791 377 H HA 0.297 4.855 4.556 0.002 0.000 0.272 377 H C 0.240 175.433 175.328 -0.224 0.000 1.188 377 H CA 0.386 56.229 56.048 -0.341 0.000 1.436 377 H CB 0.651 30.153 29.762 -0.433 0.000 1.467 377 H HN 0.905 nan 8.280 nan 0.000 0.500 378 G N 3.365 112.204 108.800 0.066 0.000 2.498 378 G HA2 -0.348 3.613 3.960 0.002 0.000 0.251 378 G HA3 -0.348 3.613 3.960 0.002 0.000 0.251 378 G C 0.569 175.478 174.900 0.015 0.000 1.170 378 G CA 0.231 45.344 45.100 0.021 0.000 0.944 378 G HN 0.540 nan 8.290 nan 0.000 0.567 379 K N 0.884 121.280 120.400 -0.006 0.000 2.186 379 K HA 0.104 4.426 4.320 0.002 0.000 0.202 379 K C 0.882 177.469 176.600 -0.022 0.000 1.052 379 K CA 0.777 57.063 56.287 -0.001 0.000 0.965 379 K CB -0.072 32.423 32.500 -0.008 0.000 0.746 379 K HN 0.372 nan 8.250 nan 0.000 0.457 380 N N 0.543 119.217 118.700 -0.043 0.000 2.489 380 N HA 0.091 4.832 4.740 0.002 0.000 0.284 380 N C -0.667 174.851 175.510 0.013 0.000 1.158 380 N CA -0.319 52.687 53.050 -0.075 0.000 0.965 380 N CB 0.583 39.023 38.487 -0.078 0.000 1.195 380 N HN 0.119 nan 8.380 nan 0.000 0.506 381 H N -0.016 119.066 119.070 0.019 0.000 3.064 381 H HA -0.053 4.505 4.556 0.003 0.000 0.329 381 H C 0.357 175.688 175.328 0.005 0.000 1.020 381 H CA 0.109 56.179 56.048 0.037 0.000 1.402 381 H CB 0.703 30.507 29.762 0.071 0.000 1.379 381 H HN 0.221 nan 8.280 nan 0.000 0.594 382 K N 2.847 123.324 120.400 0.128 0.000 2.383 382 K HA 0.110 4.431 4.320 0.002 0.000 0.286 382 K C -1.324 175.256 176.600 -0.034 0.000 1.051 382 K CA -0.243 56.022 56.287 -0.037 0.000 0.974 382 K CB 0.384 32.803 32.500 -0.135 0.000 0.968 382 K HN 0.301 nan 8.250 nan 0.000 0.475 383 V N 6.651 126.509 119.914 -0.092 0.000 2.333 383 V HA 0.345 4.467 4.120 0.002 0.000 0.274 383 V C -0.506 175.482 176.094 -0.177 0.000 1.028 383 V CA -0.658 61.616 62.300 -0.043 0.000 0.851 383 V CB 0.111 31.939 31.823 0.009 0.000 1.000 383 V HN 0.581 nan 8.190 nan 0.000 0.456 384 F N 3.347 123.162 119.950 -0.226 0.000 2.424 384 F HA 0.378 4.907 4.527 0.003 0.000 0.356 384 F C 0.952 176.551 175.800 -0.336 0.000 1.110 384 F CA -0.308 57.466 58.000 -0.377 0.000 1.161 384 F CB 0.957 39.397 39.000 -0.934 0.000 1.115 384 F HN 0.409 nan 8.300 nan 0.000 0.507 385 Q N 2.779 122.595 119.800 0.027 0.000 2.313 385 Q HA 0.445 4.786 4.340 0.002 0.000 0.266 385 Q C 0.217 176.302 176.000 0.140 0.000 0.989 385 Q CA -0.068 55.779 55.803 0.074 0.000 0.890 385 Q CB 1.565 30.346 28.738 0.071 0.000 1.200 385 Q HN 0.858 nan 8.270 nan 0.000 0.396 386 A N 3.941 126.888 122.820 0.211 0.000 3.596 386 A HA 0.400 4.722 4.320 0.002 0.000 0.189 386 A C -0.086 177.633 177.584 0.224 0.000 1.478 386 A CA -0.374 51.848 52.037 0.308 0.000 1.680 386 A CB 0.137 19.426 19.000 0.481 0.000 1.562 386 A HN 0.733 nan 8.150 nan 0.000 0.575 387 N N -0.254 118.598 118.700 0.252 0.000 2.493 387 N HA 0.431 5.173 4.740 0.002 0.000 0.275 387 N C -0.500 175.007 175.510 -0.005 0.000 1.186 387 N CA -0.046 53.062 53.050 0.096 0.000 0.978 387 N CB 0.618 39.149 38.487 0.074 0.000 1.184 387 N HN 0.564 nan 8.380 nan 0.000 0.487 388 N N -0.901 117.604 118.700 -0.325 0.000 2.143 388 N HA 0.113 4.855 4.740 0.002 0.000 0.222 388 N C -1.558 173.408 175.510 -0.906 0.000 1.264 388 N CA -0.196 52.596 53.050 -0.431 0.000 0.897 388 N CB 0.557 38.969 38.487 -0.125 0.000 1.092 388 N HN 0.647 nan 8.380 nan 0.000 0.516 389 D N -1.643 118.113 120.400 -1.073 0.000 2.626 389 D HA 0.512 5.154 4.640 0.002 0.000 0.278 389 D C -0.305 175.650 176.300 -0.576 0.000 1.211 389 D CA -1.040 52.476 54.000 -0.806 0.000 0.903 389 D CB 0.710 41.321 40.800 -0.316 0.000 1.408 389 D HN -0.131 nan 8.370 nan 0.000 0.454 390 A N -0.915 121.827 122.820 -0.130 0.000 2.275 390 A HA 0.261 4.582 4.320 0.002 0.000 0.212 390 A C 1.278 178.898 177.584 0.060 0.000 1.201 390 A CA 1.214 53.311 52.037 0.101 0.000 0.843 390 A CB -0.700 18.422 19.000 0.203 0.000 0.873 390 A HN 0.627 nan 8.150 nan 0.000 0.492 391 T N -3.889 110.664 114.554 -0.002 0.000 3.019 391 T HA 0.169 4.521 4.350 0.002 0.000 0.247 391 T C 0.442 175.150 174.700 0.014 0.000 0.992 391 T CA -0.177 61.936 62.100 0.021 0.000 1.036 391 T CB 0.018 68.899 68.868 0.021 0.000 1.063 391 T HN 0.178 nan 8.240 nan 0.000 0.476 392 E N 1.974 122.164 120.200 -0.017 0.000 2.343 392 E HA 0.455 4.807 4.350 0.002 0.000 0.269 392 E C -0.569 176.028 176.600 -0.005 0.000 1.047 392 E CA -0.383 56.016 56.400 -0.002 0.000 0.874 392 E CB 2.077 31.767 29.700 -0.017 0.000 1.033 392 E HN 0.148 nan 8.360 nan 0.000 0.409 393 V N 2.595 122.516 119.914 0.012 0.000 2.488 393 V HA 0.108 4.229 4.120 0.002 0.000 0.277 393 V C 0.214 176.329 176.094 0.035 0.000 1.046 393 V CA -0.450 61.855 62.300 0.009 0.000 0.986 393 V CB 1.254 33.088 31.823 0.018 0.000 0.989 393 V HN 0.324 nan 8.190 nan 0.000 0.475 394 V N 6.771 126.718 119.914 0.056 0.000 2.378 394 V HA 0.424 4.546 4.120 0.002 0.000 0.288 394 V C -0.237 175.917 176.094 0.100 0.000 1.016 394 V CA -0.447 61.899 62.300 0.077 0.000 0.840 394 V CB 1.629 33.512 31.823 0.100 0.000 0.994 394 V HN 0.725 nan 8.190 nan 0.000 0.431 395 L N 5.776 127.040 121.223 0.070 0.000 2.282 395 L HA 0.618 4.960 4.340 0.002 0.000 0.288 395 L C -0.314 176.603 176.870 0.079 0.000 1.033 395 L CA -0.169 54.701 54.840 0.050 0.000 0.807 395 L CB 1.051 43.073 42.059 -0.061 0.000 1.209 395 L HN 0.562 nan 8.230 nan 0.000 0.423 396 N N 4.881 123.658 118.700 0.127 0.000 2.417 396 N HA 0.244 4.986 4.740 0.002 0.000 0.274 396 N C -1.240 174.367 175.510 0.162 0.000 0.987 396 N CA -0.472 52.696 53.050 0.196 0.000 0.912 396 N CB 2.224 40.923 38.487 0.354 0.000 1.177 396 N HN 0.532 nan 8.380 nan 0.000 0.490 397 K N 2.870 123.358 120.400 0.148 0.000 2.201 397 K HA 0.243 4.565 4.320 0.002 0.000 0.278 397 K C -0.471 176.256 176.600 0.211 0.000 1.027 397 K CA -0.600 55.759 56.287 0.120 0.000 0.909 397 K CB 0.716 33.254 32.500 0.063 0.000 1.062 397 K HN 0.255 nan 8.250 nan 0.000 0.465 398 L N 5.126 126.458 121.223 0.181 0.000 2.455 398 L HA 0.036 4.378 4.340 0.002 0.000 0.272 398 L C 1.417 178.375 176.870 0.146 0.000 1.174 398 L CA 0.574 55.540 54.840 0.210 0.000 0.869 398 L CB 0.480 42.553 42.059 0.024 0.000 1.130 398 L HN 0.809 nan 8.230 nan 0.000 0.474 399 H N 2.001 121.158 119.070 0.145 0.000 2.421 399 H HA 0.206 4.763 4.556 0.002 0.000 0.298 399 H C 0.323 175.683 175.328 0.054 0.000 1.087 399 H CA 0.805 56.862 56.048 0.015 0.000 1.330 399 H CB 0.108 29.720 29.762 -0.249 0.000 1.388 399 H HN 0.533 nan 8.280 nan 0.000 0.526 400 A N 1.513 124.055 122.820 -0.463 0.000 2.411 400 A HA 0.411 4.733 4.320 0.002 0.000 0.285 400 A C -2.717 174.835 177.584 -0.052 0.000 1.129 400 A CA -1.731 50.178 52.037 -0.215 0.000 0.736 400 A CB 1.021 19.852 19.000 -0.282 0.000 1.186 400 A HN 0.200 nan 8.150 nan 0.000 0.445 401 P HA 0.385 nan 4.420 nan 0.000 0.271 401 P C -0.715 176.583 177.300 -0.002 0.000 1.233 401 P CA 0.011 63.102 63.100 -0.015 0.000 0.789 401 P CB 0.768 32.470 31.700 0.004 0.000 0.951 402 L N 1.006 122.212 121.223 -0.028 0.000 2.386 402 L HA 0.402 4.743 4.340 0.002 0.000 0.271 402 L C -0.342 176.519 176.870 -0.016 0.000 0.993 402 L CA -1.196 53.633 54.840 -0.018 0.000 0.819 402 L CB 2.062 44.080 42.059 -0.068 0.000 1.294 402 L HN 0.202 nan 8.230 nan 0.000 0.414 403 L N 2.758 123.979 121.223 -0.003 0.000 2.257 403 L HA 0.668 5.010 4.340 0.002 0.000 0.290 403 L C -0.192 176.668 176.870 -0.018 0.000 1.044 403 L CA 0.742 55.578 54.840 -0.007 0.000 0.810 403 L CB 1.251 43.312 42.059 0.004 0.000 1.193 403 L HN 0.633 nan 8.230 nan 0.000 0.425 404 T N 3.593 118.132 114.554 -0.025 0.000 2.762 404 T HA 0.426 4.778 4.350 0.002 0.000 0.301 404 T C 0.262 174.935 174.700 -0.046 0.000 1.299 404 T CA -0.381 61.699 62.100 -0.034 0.000 1.005 404 T CB 1.599 70.449 68.868 -0.030 0.000 1.377 404 T HN 0.741 nan 8.240 nan 0.000 0.504 405 R N -0.147 120.318 120.500 -0.058 0.000 2.197 405 R HA 0.403 4.745 4.340 0.002 0.000 0.188 405 R C -0.506 175.644 176.300 -0.249 0.000 1.015 405 R CA 0.133 56.134 56.100 -0.165 0.000 1.132 405 R CB 0.338 30.518 30.300 -0.200 0.000 1.134 405 R HN 0.461 nan 8.270 nan 0.000 0.560 406 F N 1.425 121.299 119.950 -0.127 0.000 2.420 406 F HA 0.432 4.960 4.527 0.002 0.000 0.342 406 F C -0.384 175.443 175.800 0.046 0.000 1.113 406 F CA -0.737 57.235 58.000 -0.047 0.000 1.059 406 F CB 2.075 41.022 39.000 -0.089 0.000 1.128 406 F HN -0.279 nan 8.300 nan 0.000 0.475 407 V N 4.429 124.472 119.914 0.215 0.000 2.487 407 V HA 0.540 4.661 4.120 0.002 0.000 0.298 407 V C -0.340 175.813 176.094 0.098 0.000 1.028 407 V CA -0.955 61.419 62.300 0.123 0.000 0.860 407 V CB 1.949 33.773 31.823 0.001 0.000 0.991 407 V HN 0.660 nan 8.190 nan 0.000 0.427 408 R N 4.483 125.012 120.500 0.048 0.000 2.437 408 R HA 0.613 4.954 4.340 0.002 0.000 0.310 408 R C -1.328 174.941 176.300 -0.050 0.000 0.955 408 R CA -0.829 55.225 56.100 -0.077 0.000 0.851 408 R CB 1.932 32.035 30.300 -0.327 0.000 1.161 408 R HN 0.453 nan 8.270 nan 0.000 0.446 409 I N 3.621 124.150 120.570 -0.068 0.000 2.312 409 I HA 0.303 4.474 4.170 0.002 0.000 0.290 409 I C 0.244 176.392 176.117 0.052 0.000 1.008 409 I CA -0.600 60.661 61.300 -0.066 0.000 1.226 409 I CB 1.230 39.091 38.000 -0.232 0.000 1.371 409 I HN 0.447 nan 8.210 nan 0.000 0.468 410 R N 7.157 127.757 120.500 0.166 0.000 2.287 410 R HA 0.383 4.724 4.340 0.002 0.000 0.316 410 R C -2.463 174.024 176.300 0.312 0.000 1.050 410 R CA -1.646 54.588 56.100 0.224 0.000 0.983 410 R CB 1.202 31.608 30.300 0.176 0.000 1.140 410 R HN 0.300 nan 8.270 nan 0.000 0.528 411 P HA -0.007 nan 4.420 nan 0.000 0.268 411 P C -0.080 177.471 177.300 0.418 0.000 1.204 411 P CA -0.002 63.331 63.100 0.388 0.000 0.768 411 P CB 1.022 32.913 31.700 0.318 0.000 0.842 412 Q N 0.611 120.663 119.800 0.419 0.000 2.442 412 Q HA 0.116 4.457 4.340 0.002 0.000 0.228 412 Q C 0.742 176.889 176.000 0.245 0.000 0.902 412 Q CA 1.131 57.131 55.803 0.328 0.000 0.933 412 Q CB 0.223 29.093 28.738 0.219 0.000 1.071 412 Q HN 0.604 nan 8.270 nan 0.000 0.562 413 T N -2.024 112.674 114.554 0.239 0.000 2.864 413 T HA 0.657 5.008 4.350 0.002 0.000 0.299 413 T C -1.472 173.348 174.700 0.200 0.000 1.166 413 T CA -0.868 61.156 62.100 -0.127 0.000 1.007 413 T CB 1.892 70.665 68.868 -0.159 0.000 1.219 413 T HN 0.285 nan 8.240 nan 0.000 0.506 414 W N -0.577 120.732 121.300 0.014 0.000 3.059 414 W HA 0.620 5.282 4.660 0.003 0.000 0.329 414 W C -1.608 174.826 176.519 -0.142 0.000 1.246 414 W CA -1.035 56.282 57.345 -0.047 0.000 1.190 414 W CB 0.584 30.008 29.460 -0.059 0.000 1.423 414 W HN 0.962 nan 8.180 nan 0.000 0.571 415 H N 2.037 120.966 119.070 -0.234 0.000 2.556 415 H HA 0.336 4.894 4.556 0.002 0.000 0.310 415 H C 0.896 176.174 175.328 -0.083 0.000 1.057 415 H CA 1.326 57.154 56.048 -0.366 0.000 1.264 415 H CB 1.890 31.058 29.762 -0.990 0.000 1.404 415 H HN 0.844 nan 8.280 nan 0.000 0.462 416 S N 2.787 118.327 115.700 -0.267 0.000 1.906 416 S HA -0.205 4.267 4.470 0.002 0.000 0.229 416 S C 0.487 175.208 174.600 0.201 0.000 1.003 416 S CA 1.706 59.878 58.200 -0.047 0.000 1.559 416 S CB -1.396 61.772 63.200 -0.054 0.000 2.023 416 S HN 1.227 nan 8.310 nan 0.000 0.555 417 G N -0.493 108.447 108.800 0.233 0.000 2.519 417 G HA2 0.508 4.469 3.960 0.002 0.000 0.292 417 G HA3 0.508 4.469 3.960 0.002 0.000 0.292 417 G C -1.132 173.530 174.900 -0.397 0.000 1.507 417 G CA -0.457 44.489 45.100 -0.255 0.000 0.806 417 G HN 0.580 nan 8.290 nan 0.000 0.523 418 I N 1.323 121.389 120.570 -0.840 0.000 2.505 418 I HA 0.430 4.602 4.170 0.002 0.000 0.287 418 I C 0.726 176.546 176.117 -0.495 0.000 1.104 418 I CA 0.366 61.302 61.300 -0.607 0.000 1.387 418 I CB 0.948 38.468 38.000 -0.800 0.000 1.404 418 I HN 0.662 nan 8.210 nan 0.000 0.528 419 A N 7.383 130.108 122.820 -0.158 0.000 2.455 419 A HA 0.854 5.176 4.320 0.002 0.000 0.300 419 A C -1.464 176.221 177.584 0.168 0.000 1.040 419 A CA -0.456 51.584 52.037 0.005 0.000 0.697 419 A CB 1.638 20.754 19.000 0.194 0.000 1.265 419 A HN 0.559 nan 8.150 nan 0.000 0.407 420 L N 1.626 122.989 121.223 0.232 0.000 2.464 420 L HA 0.756 5.097 4.340 0.002 0.000 0.266 420 L C -0.500 176.494 176.870 0.206 0.000 0.965 420 L CA -0.035 54.952 54.840 0.244 0.000 0.833 420 L CB 1.954 44.212 42.059 0.332 0.000 1.296 420 L HN 0.866 nan 8.230 nan 0.000 0.405 421 R N 3.511 124.083 120.500 0.120 0.000 2.854 421 R HA 0.887 5.229 4.340 0.002 0.000 0.271 421 R C -1.851 174.449 176.300 0.000 0.000 0.994 421 R CA -1.006 55.127 56.100 0.056 0.000 0.945 421 R CB 2.479 32.797 30.300 0.030 0.000 1.194 421 R HN 0.538 nan 8.270 nan 0.000 0.476 422 L N 0.793 121.994 121.223 -0.036 0.000 2.505 422 L HA 0.498 4.840 4.340 0.002 0.000 0.259 422 L C -1.716 175.102 176.870 -0.087 0.000 0.952 422 L CA -0.382 54.416 54.840 -0.070 0.000 0.840 422 L CB 2.296 44.297 42.059 -0.097 0.000 1.358 422 L HN 0.631 nan 8.230 nan 0.000 0.409 423 E N 2.911 123.059 120.200 -0.087 0.000 2.317 423 E HA 0.742 5.094 4.350 0.002 0.000 0.270 423 E C -1.940 174.525 176.600 -0.225 0.000 0.885 423 E CA -0.354 55.929 56.400 -0.194 0.000 0.760 423 E CB 1.846 31.400 29.700 -0.244 0.000 1.227 423 E HN 0.630 nan 8.360 nan 0.000 0.434 424 L N 3.331 124.336 121.223 -0.364 0.000 2.342 424 L HA 0.640 4.981 4.340 0.002 0.000 0.271 424 L C -0.780 175.815 176.870 -0.458 0.000 1.008 424 L CA -0.894 53.798 54.840 -0.246 0.000 0.818 424 L CB 1.100 43.065 42.059 -0.156 0.000 1.296 424 L HN 0.494 nan 8.230 nan 0.000 0.427 425 F N 0.285 120.211 119.950 -0.041 0.000 2.551 425 F HA 0.850 5.378 4.527 0.003 0.000 0.316 425 F C 0.646 176.430 175.800 -0.027 0.000 1.089 425 F CA -0.279 57.706 58.000 -0.024 0.000 0.915 425 F CB 2.294 41.287 39.000 -0.012 0.000 1.186 425 F HN 0.586 nan 8.300 nan 0.000 0.456 426 G N -0.032 108.857 108.800 0.148 0.000 2.452 426 G HA2 0.461 4.422 3.960 0.002 0.000 0.224 426 G HA3 0.461 4.422 3.960 0.002 0.000 0.224 426 G C -1.576 173.354 174.900 0.050 0.000 1.208 426 G CA -0.105 45.041 45.100 0.078 0.000 0.946 426 G HN 1.320 nan 8.290 nan 0.000 0.481 427 c N -1.697 116.916 118.600 0.022 0.000 3.259 427 c HA 0.855 5.427 4.570 0.002 0.000 0.344 427 c C -0.265 173.823 174.090 -0.004 0.000 1.401 427 c CA -1.183 55.153 56.329 0.012 0.000 1.219 427 c CB 0.726 43.247 42.510 0.019 0.000 1.521 427 c HN 1.093 nan 8.230 nan 0.000 0.455 428 R N 0.727 121.219 120.500 -0.014 0.000 2.582 428 R HA 0.459 4.800 4.340 0.002 0.000 0.271 428 R C 1.099 177.386 176.300 -0.023 0.000 1.078 428 R CA -0.334 55.748 56.100 -0.029 0.000 1.127 428 R CB 0.889 31.156 30.300 -0.054 0.000 1.038 428 R HN 0.607 nan 8.270 nan 0.000 0.500 429 V N 0.945 120.844 119.914 -0.026 0.000 2.407 429 V HA -0.236 3.886 4.120 0.002 0.000 0.248 429 V C 2.086 178.163 176.094 -0.029 0.000 1.055 429 V CA 2.400 64.687 62.300 -0.023 0.000 1.049 429 V CB -0.715 31.095 31.823 -0.021 0.000 0.662 429 V HN 1.001 nan 8.190 nan 0.000 0.455 430 T N -3.591 110.940 114.554 -0.040 0.000 3.148 430 T HA -0.044 4.307 4.350 0.002 0.000 0.253 430 T C 1.213 175.896 174.700 -0.029 0.000 1.134 430 T CA 0.603 62.678 62.100 -0.042 0.000 1.051 430 T CB -0.241 68.589 68.868 -0.063 0.000 0.959 430 T HN 0.363 nan 8.240 nan 0.000 0.525 431 D N 2.050 122.439 120.400 -0.018 0.000 2.234 431 D HA 0.221 4.862 4.640 0.002 0.000 0.205 431 D C 1.264 177.565 176.300 0.002 0.000 0.962 431 D CA 0.465 54.465 54.000 0.000 0.000 0.855 431 D CB -0.293 40.511 40.800 0.007 0.000 0.951 431 D HN 0.644 nan 8.370 nan 0.000 0.500 432 A N 1.908 124.724 122.820 -0.006 0.000 2.425 432 A HA 0.340 4.662 4.320 0.002 0.000 0.242 432 A C -2.186 175.391 177.584 -0.011 0.000 1.077 432 A CA -0.835 51.197 52.037 -0.008 0.000 0.781 432 A CB -0.142 18.850 19.000 -0.014 0.000 1.020 432 A HN -0.045 nan 8.150 nan 0.000 0.494 433 P HA 0.182 nan 4.420 nan 0.000 0.276 433 P C 0.096 177.383 177.300 -0.021 0.000 1.230 433 P CA 0.089 63.183 63.100 -0.010 0.000 0.776 433 P CB 0.490 32.187 31.700 -0.005 0.000 0.888 434 c N 2.342 120.929 118.600 -0.021 0.000 3.896 434 c HA -0.120 4.451 4.570 0.002 0.000 0.300 434 c C 0.851 174.915 174.090 -0.045 0.000 1.322 434 c CA 1.389 57.700 56.329 -0.030 0.000 2.130 434 c CB -2.977 39.516 42.510 -0.029 0.000 1.363 434 c HN 0.691 nan 8.230 nan 0.000 0.642 435 S N 1.556 117.232 115.700 -0.041 0.000 2.901 435 S HA 0.285 4.756 4.470 0.002 0.000 0.248 435 S C -0.038 174.536 174.600 -0.044 0.000 1.021 435 S CA -0.314 57.856 58.200 -0.049 0.000 1.090 435 S CB -0.220 62.954 63.200 -0.043 0.000 1.039 435 S HN 0.762 nan 8.310 nan 0.000 0.514 436 N N 1.788 120.463 118.700 -0.042 0.000 2.529 436 N HA 0.271 5.012 4.740 0.002 0.000 0.278 436 N C -0.216 175.272 175.510 -0.036 0.000 1.146 436 N CA 0.142 53.168 53.050 -0.039 0.000 0.980 436 N CB 0.632 39.097 38.487 -0.036 0.000 1.124 436 N HN 0.467 nan 8.380 nan 0.000 0.458 437 M N 2.384 121.965 119.600 -0.031 0.000 2.184 437 M HA 0.099 4.581 4.480 0.002 0.000 0.351 437 M C 1.145 177.433 176.300 -0.020 0.000 1.395 437 M CA 0.014 55.300 55.300 -0.023 0.000 1.117 437 M CB 0.620 33.212 32.600 -0.014 0.000 1.708 437 M HN 0.321 nan 8.290 nan 0.000 0.468 438 L N 2.397 123.608 121.223 -0.019 0.000 2.591 438 L HA 0.178 4.519 4.340 0.002 0.000 0.228 438 L C 1.266 178.125 176.870 -0.018 0.000 1.133 438 L CA 0.350 55.178 54.840 -0.020 0.000 0.880 438 L CB -0.109 41.938 42.059 -0.021 0.000 1.033 438 L HN 1.129 nan 8.230 nan 0.000 0.450 439 G N -2.127 106.665 108.800 -0.012 0.000 2.321 439 G HA2 -0.190 3.771 3.960 0.002 0.000 0.174 439 G HA3 -0.190 3.771 3.960 0.002 0.000 0.174 439 G C 0.837 175.732 174.900 -0.008 0.000 1.008 439 G CA -0.245 44.849 45.100 -0.010 0.000 0.739 439 G HN -0.098 nan 8.290 nan 0.000 0.502 440 M N 0.207 119.804 119.600 -0.005 0.000 2.067 440 M HA 0.116 4.598 4.480 0.002 0.000 0.260 440 M C 2.498 178.800 176.300 0.002 0.000 1.069 440 M CA 1.820 57.118 55.300 -0.004 0.000 1.117 440 M CB -1.182 31.417 32.600 -0.002 0.000 1.334 440 M HN 0.418 nan 8.290 nan 0.000 0.407 441 L N 0.330 121.559 121.223 0.010 0.000 1.994 441 L HA -0.216 4.126 4.340 0.002 0.000 0.208 441 L C 2.639 179.527 176.870 0.031 0.000 1.071 441 L CA 2.143 56.996 54.840 0.023 0.000 0.745 441 L CB -0.332 41.745 42.059 0.029 0.000 0.892 441 L HN 0.426 nan 8.230 nan 0.000 0.431 442 S N -1.163 114.553 115.700 0.028 0.000 2.461 442 S HA 0.117 4.589 4.470 0.002 0.000 0.228 442 S C 1.572 176.179 174.600 0.010 0.000 1.005 442 S CA 0.538 58.759 58.200 0.034 0.000 0.942 442 S CB 0.095 63.313 63.200 0.031 0.000 0.776 442 S HN 0.834 nan 8.310 nan 0.000 0.514 443 G N 0.849 109.646 108.800 -0.005 0.000 2.176 443 G HA2 -0.212 3.750 3.960 0.002 0.000 0.232 443 G HA3 -0.212 3.750 3.960 0.002 0.000 0.232 443 G C 0.576 175.462 174.900 -0.024 0.000 0.986 443 G CA 0.265 45.351 45.100 -0.023 0.000 0.643 443 G HN 0.477 nan 8.290 nan 0.000 0.522 444 L N 0.179 121.392 121.223 -0.016 0.000 2.201 444 L HA 0.223 4.564 4.340 0.002 0.000 0.212 444 L C 1.505 178.362 176.870 -0.022 0.000 1.105 444 L CA 0.758 55.587 54.840 -0.018 0.000 0.775 444 L CB -0.084 41.967 42.059 -0.014 0.000 0.913 444 L HN 0.314 nan 8.230 nan 0.000 0.440 445 I N 0.802 121.359 120.570 -0.021 0.000 2.308 445 I HA 0.127 4.298 4.170 0.002 0.000 0.293 445 I C 0.801 176.904 176.117 -0.023 0.000 1.078 445 I CA -0.487 60.800 61.300 -0.023 0.000 1.292 445 I CB 0.846 38.834 38.000 -0.020 0.000 1.423 445 I HN 0.002 nan 8.210 nan 0.000 0.493 446 A N 5.042 127.848 122.820 -0.023 0.000 2.386 446 A HA 0.057 4.379 4.320 0.002 0.000 0.246 446 A C 1.100 178.670 177.584 -0.023 0.000 1.089 446 A CA -0.259 51.762 52.037 -0.026 0.000 0.790 446 A CB 0.238 19.225 19.000 -0.022 0.000 1.042 446 A HN 0.737 nan 8.150 nan 0.000 0.497 447 D N 0.512 120.891 120.400 -0.035 0.000 2.149 447 D HA -0.166 4.476 4.640 0.002 0.000 0.198 447 D C 2.357 178.656 176.300 -0.003 0.000 0.990 447 D CA 2.095 56.071 54.000 -0.041 0.000 0.839 447 D CB -0.330 40.426 40.800 -0.074 0.000 0.948 447 D HN 0.673 nan 8.370 nan 0.000 0.460 448 S N 0.110 115.814 115.700 0.007 0.000 2.419 448 S HA -0.199 4.272 4.470 0.002 0.000 0.235 448 S C 1.679 176.313 174.600 0.056 0.000 1.019 448 S CA 0.872 59.093 58.200 0.034 0.000 0.982 448 S CB -0.379 62.837 63.200 0.027 0.000 0.789 448 S HN 0.323 nan 8.310 nan 0.000 0.490 449 Q N 0.208 120.033 119.800 0.040 0.000 2.444 449 Q HA 0.357 4.699 4.340 0.002 0.000 0.206 449 Q C -0.260 175.784 176.000 0.074 0.000 0.948 449 Q CA 0.272 56.105 55.803 0.050 0.000 0.946 449 Q CB 0.028 28.771 28.738 0.009 0.000 1.027 449 Q HN 0.630 nan 8.270 nan 0.000 0.513 450 I N 1.209 121.826 120.570 0.077 0.000 2.362 450 I HA 0.213 4.385 4.170 0.002 0.000 0.289 450 I C -0.132 176.072 176.117 0.145 0.000 0.994 450 I CA -0.511 60.844 61.300 0.091 0.000 1.158 450 I CB 1.564 39.603 38.000 0.064 0.000 1.315 450 I HN -0.039 nan 8.210 nan 0.000 0.451 451 S N 4.519 120.297 115.700 0.130 0.000 2.732 451 S HA 0.992 5.463 4.470 0.002 0.000 0.293 451 S C -0.767 173.795 174.600 -0.063 0.000 1.159 451 S CA -0.812 57.458 58.200 0.117 0.000 0.847 451 S CB 2.527 65.842 63.200 0.191 0.000 1.169 451 S HN 0.793 nan 8.310 nan 0.000 0.501 452 A N 0.411 123.069 122.820 -0.271 0.000 2.610 452 A HA 0.766 5.088 4.320 0.002 0.000 0.291 452 A C 0.733 177.582 177.584 -1.226 0.000 1.086 452 A CA -0.128 51.445 52.037 -0.773 0.000 0.677 452 A CB 0.605 19.105 19.000 -0.833 0.000 1.278 452 A HN 1.573 nan 8.150 nan 0.000 0.414 453 S N 0.117 114.688 115.700 -1.881 0.000 2.368 453 S HA 0.130 4.602 4.470 0.002 0.000 0.225 453 S C 0.883 175.090 174.600 -0.655 0.000 1.030 453 S CA 1.513 58.741 58.200 -1.620 0.000 0.999 453 S CB -0.594 61.671 63.200 -1.559 0.000 0.844 453 S HN 2.290 nan 8.310 nan 0.000 0.459 454 S N -0.345 115.101 115.700 -0.423 0.000 2.596 454 S HA 0.684 5.156 4.470 0.002 0.000 0.270 454 S C -0.778 173.687 174.600 -0.226 0.000 1.155 454 S CA -0.358 57.673 58.200 -0.283 0.000 0.827 454 S CB 1.686 64.745 63.200 -0.236 0.000 1.130 454 S HN 0.770 nan 8.310 nan 0.000 0.467 455 T N -1.544 112.800 114.554 -0.349 0.000 2.896 455 T HA 0.599 4.950 4.350 0.002 0.000 0.297 455 T C -0.653 173.839 174.700 -0.346 0.000 1.108 455 T CA -1.016 60.768 62.100 -0.527 0.000 1.004 455 T CB 1.253 69.448 68.868 -1.122 0.000 1.159 455 T HN 1.002 nan 8.240 nan 0.000 0.499 456 Q N 0.897 120.549 119.800 -0.246 0.000 2.333 456 Q HA 0.071 4.412 4.340 0.002 0.000 0.299 456 Q C 0.745 176.704 176.000 -0.069 0.000 1.067 456 Q CA -0.069 55.682 55.803 -0.087 0.000 0.943 456 Q CB 0.769 29.535 28.738 0.047 0.000 1.233 456 Q HN 0.921 nan 8.270 nan 0.000 0.401 457 E N 2.114 122.267 120.200 -0.079 0.000 2.152 457 E HA -0.095 4.256 4.350 0.002 0.000 0.192 457 E C -0.540 175.782 176.600 -0.463 0.000 0.983 457 E CA 0.605 56.857 56.400 -0.246 0.000 0.818 457 E CB 0.282 29.836 29.700 -0.242 0.000 0.758 457 E HN 0.648 nan 8.360 nan 0.000 0.467 458 Y N -0.870 119.451 120.300 0.035 0.000 2.468 458 Y HA 0.345 4.897 4.550 0.002 0.000 0.342 458 Y C 0.382 176.340 175.900 0.097 0.000 1.021 458 Y CA -0.951 57.182 58.100 0.054 0.000 1.079 458 Y CB 1.548 40.020 38.460 0.020 0.000 1.226 458 Y HN -0.102 nan 8.280 nan 0.000 0.460 459 L N 0.218 121.580 121.223 0.231 0.000 4.351 459 L HA -0.276 4.065 4.340 0.002 0.000 0.410 459 L C -0.319 176.683 176.870 0.220 0.000 1.150 459 L CA 0.346 55.296 54.840 0.183 0.000 0.961 459 L CB -1.153 40.998 42.059 0.153 0.000 2.130 459 L HN 0.733 nan 8.230 nan 0.000 0.787 460 W N 2.337 123.670 121.300 0.054 0.000 2.311 460 W HA 0.529 5.191 4.660 0.003 0.000 0.310 460 W C 0.229 176.778 176.519 0.051 0.000 1.274 460 W CA 0.353 57.737 57.345 0.065 0.000 1.215 460 W CB 1.354 30.847 29.460 0.055 0.000 1.227 460 W HN 0.089 nan 8.180 nan 0.000 0.523 461 S N 6.608 121.894 115.700 -0.689 0.000 2.521 461 S HA 0.423 4.895 4.470 0.002 0.000 0.295 461 S C -1.780 171.943 174.600 -1.462 0.000 1.098 461 S CA -1.605 56.077 58.200 -0.863 0.000 0.999 461 S CB 2.224 65.187 63.200 -0.395 0.000 1.034 461 S HN 0.353 nan 8.310 nan 0.000 0.483 462 P HA -0.022 nan 4.420 nan 0.000 0.221 462 P C 1.123 178.152 177.300 -0.451 0.000 1.145 462 P CA 0.909 63.540 63.100 -0.781 0.000 0.795 462 P CB 0.093 31.653 31.700 -0.233 0.000 0.775 463 S N -0.670 114.815 115.700 -0.358 0.000 2.507 463 S HA -0.060 4.411 4.470 0.002 0.000 0.235 463 S C 1.917 176.423 174.600 -0.156 0.000 0.988 463 S CA 0.912 58.997 58.200 -0.192 0.000 0.944 463 S CB -0.798 62.316 63.200 -0.142 0.000 0.762 463 S HN 0.167 nan 8.310 nan 0.000 0.526 464 A N 1.192 123.862 122.820 -0.250 0.000 2.019 464 A HA 0.109 4.430 4.320 0.002 0.000 0.219 464 A C 2.122 179.740 177.584 0.057 0.000 1.164 464 A CA 1.456 53.452 52.037 -0.069 0.000 0.644 464 A CB -0.601 18.393 19.000 -0.010 0.000 0.805 464 A HN 0.514 nan 8.150 nan 0.000 0.449 465 A N -0.666 122.196 122.820 0.071 0.000 2.238 465 A HA 0.187 4.508 4.320 0.002 0.000 0.208 465 A C 1.091 178.708 177.584 0.055 0.000 1.177 465 A CA -0.275 51.847 52.037 0.142 0.000 0.804 465 A CB -0.113 19.005 19.000 0.196 0.000 0.823 465 A HN 0.497 nan 8.150 nan 0.000 0.482 466 R N -0.154 120.359 120.500 0.021 0.000 2.340 466 R HA 0.322 4.664 4.340 0.002 0.000 0.300 466 R C -0.425 175.885 176.300 0.017 0.000 1.069 466 R CA -0.757 55.350 56.100 0.011 0.000 0.984 466 R CB 0.714 31.013 30.300 -0.001 0.000 1.003 466 R HN 0.303 nan 8.270 nan 0.000 0.459 467 L N 5.019 126.250 121.223 0.013 0.000 2.706 467 L HA -0.239 4.102 4.340 0.002 0.000 0.282 467 L C 0.911 177.790 176.870 0.016 0.000 1.219 467 L CA 1.091 55.938 54.840 0.013 0.000 0.935 467 L CB 0.206 42.270 42.059 0.008 0.000 1.204 467 L HN 0.760 nan 8.230 nan 0.000 0.491 468 V N 1.811 121.733 119.914 0.013 0.000 0.449 468 V HA -0.485 3.636 4.120 0.002 0.000 0.092 468 V C 1.948 178.055 176.094 0.022 0.000 2.531 468 V CA 2.111 64.417 62.300 0.010 0.000 3.708 468 V CB -1.836 29.993 31.823 0.010 0.000 0.981 468 V HN 0.930 nan 8.190 nan 0.000 1.031 469 S N -0.638 115.081 115.700 0.032 0.000 2.368 469 S HA -0.082 4.390 4.470 0.002 0.000 0.224 469 S C 1.031 175.655 174.600 0.040 0.000 1.029 469 S CA 1.330 59.557 58.200 0.045 0.000 0.988 469 S CB -0.119 63.108 63.200 0.044 0.000 0.838 469 S HN 0.948 nan 8.310 nan 0.000 0.462 470 S N 1.056 116.774 115.700 0.030 0.000 2.549 470 S HA 0.114 4.586 4.470 0.002 0.000 0.286 470 S C 0.828 175.458 174.600 0.049 0.000 1.314 470 S CA -0.390 57.830 58.200 0.034 0.000 1.062 470 S CB 0.384 63.605 63.200 0.035 0.000 0.865 470 S HN 0.322 nan 8.310 nan 0.000 0.498 471 R N 2.319 122.853 120.500 0.057 0.000 2.310 471 R HA 0.121 4.462 4.340 0.002 0.000 0.202 471 R C 1.175 177.539 176.300 0.106 0.000 0.933 471 R CA 0.564 56.705 56.100 0.069 0.000 1.054 471 R CB 0.065 30.399 30.300 0.057 0.000 0.985 471 R HN 0.783 nan 8.270 nan 0.000 0.489 472 S N -1.915 113.861 115.700 0.126 0.000 3.962 472 S HA 0.664 5.135 4.470 0.002 0.000 0.175 472 S C 0.434 175.113 174.600 0.132 0.000 1.091 472 S CA 0.007 58.330 58.200 0.205 0.000 1.174 472 S CB 1.222 64.601 63.200 0.298 0.000 1.845 472 S HN 0.240 nan 8.310 nan 0.000 0.835 473 G N 0.030 108.869 108.800 0.066 0.000 2.313 473 G HA2 0.347 4.309 3.960 0.002 0.000 0.296 473 G HA3 0.347 4.309 3.960 0.002 0.000 0.296 473 G C -2.453 172.356 174.900 -0.151 0.000 1.356 473 G CA -0.476 44.534 45.100 -0.151 0.000 0.833 473 G HN 0.830 nan 8.290 nan 0.000 0.552 474 W N 0.811 121.946 121.300 -0.274 0.000 2.316 474 W HA 0.766 5.427 4.660 0.002 0.000 0.311 474 W C -1.408 174.780 176.519 -0.551 0.000 1.217 474 W CA -1.411 55.841 57.345 -0.155 0.000 1.199 474 W CB 0.492 29.918 29.460 -0.055 0.000 1.202 474 W HN 0.299 nan 8.180 nan 0.000 0.528 475 F N 8.062 127.572 119.950 -0.733 0.000 2.507 475 F HA 0.449 4.977 4.527 0.002 0.000 0.325 475 F C -1.595 173.440 175.800 -1.276 0.000 1.116 475 F CA -2.540 54.908 58.000 -0.921 0.000 0.930 475 F CB 1.268 40.009 39.000 -0.432 0.000 1.146 475 F HN 0.163 nan 8.300 nan 0.000 0.447 476 P HA 0.093 nan 4.420 nan 0.000 0.274 476 P C 0.715 177.768 177.300 -0.413 0.000 1.260 476 P CA -0.360 62.294 63.100 -0.742 0.000 0.793 476 P CB 0.959 32.278 31.700 -0.636 0.000 1.048 477 R N 0.428 120.748 120.500 -0.299 0.000 2.091 477 R HA -0.021 4.320 4.340 0.002 0.000 0.238 477 R C 0.464 176.651 176.300 -0.188 0.000 1.136 477 R CA 1.306 57.279 56.100 -0.212 0.000 0.959 477 R CB -0.298 29.898 30.300 -0.174 0.000 0.856 477 R HN 0.438 nan 8.270 nan 0.000 0.437 478 I N 2.126 122.576 120.570 -0.200 0.000 2.347 478 I HA 0.190 4.362 4.170 0.002 0.000 0.283 478 I C -1.884 174.076 176.117 -0.262 0.000 1.058 478 I CA -2.244 58.947 61.300 -0.182 0.000 1.202 478 I CB 1.969 39.893 38.000 -0.126 0.000 1.386 478 I HN 0.020 nan 8.210 nan 0.000 0.475 479 P HA -0.149 nan 4.420 nan 0.000 0.219 479 P C 0.369 177.397 177.300 -0.453 0.000 1.146 479 P CA 1.052 63.928 63.100 -0.372 0.000 0.808 479 P CB 0.113 31.664 31.700 -0.249 0.000 0.779 480 Q N -0.040 119.608 119.800 -0.253 0.000 2.844 480 Q HA 0.384 4.725 4.340 0.002 0.000 0.235 480 Q C 0.307 176.273 176.000 -0.056 0.000 1.336 480 Q CA -0.186 55.557 55.803 -0.099 0.000 1.026 480 Q CB 0.073 28.830 28.738 0.032 0.000 1.513 480 Q HN 0.114 nan 8.270 nan 0.000 0.577 481 A N 1.771 124.461 122.820 -0.216 0.000 2.336 481 A HA 0.459 4.780 4.320 0.002 0.000 0.291 481 A C 0.143 177.840 177.584 0.189 0.000 1.266 481 A CA -0.431 51.543 52.037 -0.105 0.000 0.891 481 A CB 0.658 19.486 19.000 -0.287 0.000 1.366 481 A HN 0.382 nan 8.150 nan 0.000 0.507 482 Q N 0.331 120.235 119.800 0.174 0.000 2.257 482 Q HA 0.371 4.712 4.340 0.002 0.000 0.255 482 Q C -2.478 173.733 176.000 0.351 0.000 0.920 482 Q CA -2.061 53.893 55.803 0.251 0.000 0.927 482 Q CB 0.801 29.627 28.738 0.147 0.000 1.229 482 Q HN 0.301 nan 8.270 nan 0.000 0.433 483 P HA 0.001 nan 4.420 nan 0.000 0.260 483 P C 0.654 178.132 177.300 0.297 0.000 1.185 483 P CA 1.009 64.338 63.100 0.381 0.000 0.763 483 P CB 0.291 32.092 31.700 0.168 0.000 0.776 484 G N 2.932 111.958 108.800 0.376 0.000 2.176 484 G HA2 -0.257 3.705 3.960 0.002 0.000 0.232 484 G HA3 -0.257 3.705 3.960 0.002 0.000 0.232 484 G C 0.909 176.077 174.900 0.446 0.000 0.986 484 G CA -0.065 45.265 45.100 0.383 0.000 0.643 484 G HN 0.532 nan 8.290 nan 0.000 0.522 485 E N -0.033 120.372 120.200 0.343 0.000 2.250 485 E HA 0.067 4.418 4.350 0.002 0.000 0.192 485 E C 0.441 177.188 176.600 0.244 0.000 0.986 485 E CA 0.398 56.967 56.400 0.281 0.000 0.849 485 E CB 0.176 29.971 29.700 0.158 0.000 0.797 485 E HN 0.523 nan 8.360 nan 0.000 0.482 486 E N 0.823 121.142 120.200 0.198 0.000 2.242 486 E HA 0.196 4.548 4.350 0.002 0.000 0.275 486 E C -0.278 176.351 176.600 0.049 0.000 1.002 486 E CA -0.355 56.065 56.400 0.034 0.000 0.841 486 E CB 1.164 30.892 29.700 0.047 0.000 1.109 486 E HN 0.145 nan 8.360 nan 0.000 0.394 487 W N 1.692 122.885 121.300 -0.178 0.000 3.296 487 W HA 0.519 5.180 4.660 0.002 0.000 0.314 487 W C -1.662 174.387 176.519 -0.783 0.000 1.238 487 W CA -0.991 55.985 57.345 -0.615 0.000 1.193 487 W CB 0.448 29.157 29.460 -1.251 0.000 1.383 487 W HN 0.303 nan 8.180 nan 0.000 0.545 488 L N 2.685 123.554 121.223 -0.589 0.000 2.307 488 L HA 0.448 4.790 4.340 0.002 0.000 0.284 488 L C -0.179 176.587 176.870 -0.174 0.000 1.023 488 L CA -0.364 54.029 54.840 -0.744 0.000 0.810 488 L CB 1.789 43.294 42.059 -0.923 0.000 1.231 488 L HN 0.556 nan 8.230 nan 0.000 0.423 489 Q N 3.635 123.433 119.800 -0.003 0.000 2.337 489 Q HA 0.706 5.047 4.340 0.002 0.000 0.266 489 Q C -1.948 174.119 176.000 0.112 0.000 1.023 489 Q CA -0.807 55.071 55.803 0.125 0.000 0.829 489 Q CB 2.129 31.021 28.738 0.257 0.000 1.306 489 Q HN 0.573 nan 8.270 nan 0.000 0.449 490 V N 3.453 123.449 119.914 0.137 0.000 2.483 490 V HA 0.213 4.334 4.120 0.002 0.000 0.297 490 V C -0.903 175.253 176.094 0.104 0.000 1.027 490 V CA -0.826 61.531 62.300 0.095 0.000 0.855 490 V CB 1.712 33.563 31.823 0.048 0.000 0.995 490 V HN 0.814 nan 8.190 nan 0.000 0.424 491 D N 4.003 124.432 120.400 0.049 0.000 2.313 491 D HA 0.321 4.962 4.640 0.002 0.000 0.239 491 D C 0.791 176.989 176.300 -0.171 0.000 1.142 491 D CA -0.188 53.707 54.000 -0.175 0.000 0.847 491 D CB 1.578 42.314 40.800 -0.106 0.000 1.082 491 D HN 0.426 nan 8.370 nan 0.000 0.480 492 L N 3.229 124.315 121.223 -0.229 0.000 2.478 492 L HA 0.176 4.518 4.340 0.002 0.000 0.223 492 L C 1.959 178.747 176.870 -0.136 0.000 1.140 492 L CA 0.623 55.379 54.840 -0.140 0.000 0.842 492 L CB -0.322 41.669 42.059 -0.114 0.000 0.953 492 L HN 0.805 nan 8.230 nan 0.000 0.452 493 G N -0.054 108.634 108.800 -0.187 0.000 2.527 493 G HA2 -0.277 3.685 3.960 0.002 0.000 0.218 493 G HA3 -0.277 3.685 3.960 0.002 0.000 0.218 493 G C 0.432 175.262 174.900 -0.118 0.000 1.177 493 G CA 0.179 45.203 45.100 -0.127 0.000 0.695 493 G HN 0.380 nan 8.290 nan 0.000 0.517 494 T N -0.820 113.668 114.554 -0.110 0.000 2.865 494 T HA 0.691 5.043 4.350 0.002 0.000 0.294 494 T C -3.418 171.225 174.700 -0.094 0.000 1.119 494 T CA -1.446 60.601 62.100 -0.089 0.000 1.007 494 T CB 2.854 71.690 68.868 -0.053 0.000 1.225 494 T HN 0.205 nan 8.240 nan 0.000 0.515 495 P HA 0.351 nan 4.420 nan 0.000 0.269 495 P C -0.553 176.724 177.300 -0.039 0.000 1.209 495 P CA -0.363 62.706 63.100 -0.052 0.000 0.776 495 P CB 0.433 32.117 31.700 -0.026 0.000 0.876 496 K N 0.846 121.228 120.400 -0.031 0.000 2.409 496 K HA 0.464 4.786 4.320 0.002 0.000 0.252 496 K C -0.533 176.060 176.600 -0.013 0.000 1.036 496 K CA -0.643 55.630 56.287 -0.023 0.000 0.871 496 K CB 1.090 33.574 32.500 -0.026 0.000 1.374 496 K HN 0.184 nan 8.250 nan 0.000 0.459 497 T N 1.292 115.838 114.554 -0.012 0.000 2.729 497 T HA 0.275 4.626 4.350 0.002 0.000 0.296 497 T C -0.150 174.543 174.700 -0.011 0.000 0.928 497 T CA -0.433 61.661 62.100 -0.010 0.000 1.045 497 T CB 0.465 69.327 68.868 -0.010 0.000 0.902 497 T HN 0.122 nan 8.240 nan 0.000 0.500 498 V N 4.745 124.661 119.914 0.004 0.000 2.370 498 V HA 0.394 4.515 4.120 0.002 0.000 0.283 498 V C 0.878 176.984 176.094 0.020 0.000 1.023 498 V CA -0.451 61.867 62.300 0.030 0.000 0.857 498 V CB 1.609 33.488 31.823 0.095 0.000 0.985 498 V HN 0.843 nan 8.190 nan 0.000 0.443 499 K N 2.575 122.887 120.400 -0.146 0.000 2.438 499 K HA 0.514 4.836 4.320 0.002 0.000 0.206 499 K C 0.449 176.541 176.600 -0.847 0.000 1.081 499 K CA 0.481 56.563 56.287 -0.342 0.000 1.053 499 K CB 0.982 33.374 32.500 -0.180 0.000 0.908 499 K HN 0.932 nan 8.250 nan 0.000 0.556 500 G N 0.033 108.321 108.800 -0.854 0.000 2.349 500 G HA2 0.354 4.315 3.960 0.002 0.000 0.294 500 G HA3 0.354 4.315 3.960 0.002 0.000 0.294 500 G C -1.713 173.037 174.900 -0.250 0.000 1.380 500 G CA -0.384 44.198 45.100 -0.864 0.000 0.811 500 G HN 0.079 nan 8.290 nan 0.000 0.519 501 V N -2.225 117.645 119.914 -0.074 0.000 3.001 501 V HA 0.864 4.985 4.120 0.002 0.000 0.314 501 V C -0.368 175.725 176.094 -0.000 0.000 1.099 501 V CA -1.274 61.032 62.300 0.010 0.000 0.989 501 V CB 1.865 33.721 31.823 0.056 0.000 1.040 501 V HN 0.802 nan 8.190 nan 0.000 0.434 502 I N 3.471 124.036 120.570 -0.008 0.000 2.330 502 I HA 0.518 4.690 4.170 0.002 0.000 0.289 502 I C -0.396 175.710 176.117 -0.017 0.000 1.001 502 I CA -0.328 60.974 61.300 0.002 0.000 1.193 502 I CB 1.642 39.642 38.000 0.000 0.000 1.345 502 I HN 0.628 nan 8.210 nan 0.000 0.461 503 I N 6.159 126.722 120.570 -0.011 0.000 2.460 503 I HA 0.405 4.577 4.170 0.002 0.000 0.298 503 I C -0.670 175.454 176.117 0.013 0.000 0.989 503 I CA -0.169 61.102 61.300 -0.049 0.000 1.173 503 I CB 1.774 39.675 38.000 -0.166 0.000 1.338 503 I HN 0.675 nan 8.210 nan 0.000 0.456 504 Q N 3.934 123.744 119.800 0.017 0.000 2.456 504 Q HA 0.541 4.882 4.340 0.002 0.000 0.283 504 Q C -0.585 175.461 176.000 0.077 0.000 1.084 504 Q CA -0.801 55.025 55.803 0.038 0.000 0.801 504 Q CB 2.235 30.984 28.738 0.019 0.000 1.434 504 Q HN 0.838 nan 8.270 nan 0.000 0.419 505 G N 0.232 109.095 108.800 0.104 0.000 2.588 505 G HA2 0.555 4.517 3.960 0.002 0.000 0.278 505 G HA3 0.555 4.517 3.960 0.002 0.000 0.278 505 G C -0.958 174.032 174.900 0.149 0.000 1.307 505 G CA 0.003 45.222 45.100 0.199 0.000 1.016 505 G HN 0.617 nan 8.290 nan 0.000 0.503 506 A N -0.641 122.286 122.820 0.178 0.000 2.312 506 A HA 0.731 5.053 4.320 0.002 0.000 0.326 506 A C 0.512 178.269 177.584 0.289 0.000 1.172 506 A CA -0.625 51.484 52.037 0.120 0.000 0.821 506 A CB 0.918 19.859 19.000 -0.099 0.000 1.166 506 A HN 0.964 nan 8.150 nan 0.000 0.493 507 R N 0.702 121.366 120.500 0.274 0.000 2.867 507 R HA 0.852 5.193 4.340 0.002 0.000 0.227 507 R C 0.701 177.121 176.300 0.201 0.000 1.372 507 R CA -0.132 56.152 56.100 0.307 0.000 1.083 507 R CB 0.409 30.897 30.300 0.314 0.000 1.596 507 R HN 1.807 nan 8.270 nan 0.000 0.522 508 G N -1.798 107.083 108.800 0.135 0.000 2.163 508 G HA2 -0.107 3.854 3.960 0.002 0.000 0.213 508 G HA3 -0.107 3.854 3.960 0.002 0.000 0.213 508 G C 0.160 175.088 174.900 0.047 0.000 0.991 508 G CA -0.082 45.076 45.100 0.097 0.000 0.653 508 G HN 0.980 nan 8.290 nan 0.000 0.518 509 G N -0.739 108.065 108.800 0.007 0.000 3.054 509 G HA2 0.528 4.489 3.960 0.002 0.000 0.201 509 G HA3 0.528 4.489 3.960 0.002 0.000 0.201 509 G C -0.931 173.945 174.900 -0.039 0.000 1.694 509 G CA 0.738 45.823 45.100 -0.024 0.000 0.742 509 G HN 0.278 nan 8.290 nan 0.000 0.790 510 D N -0.285 120.079 120.400 -0.060 0.000 2.272 510 D HA 0.592 5.234 4.640 0.002 0.000 0.247 510 D C 0.674 176.924 176.300 -0.084 0.000 0.990 510 D CA -0.241 53.725 54.000 -0.055 0.000 0.931 510 D CB 2.037 42.809 40.800 -0.046 0.000 1.195 510 D HN 0.387 nan 8.370 nan 0.000 0.477 518 R N 1.165 121.653 120.500 -0.020 0.000 2.267 518 R HA 0.589 4.931 4.340 0.002 0.000 0.319 518 R C 0.130 176.479 176.300 0.082 0.000 1.067 518 R CA 0.641 56.753 56.100 0.019 0.000 0.936 518 R CB 1.111 31.482 30.300 0.118 0.000 1.006 518 R HN 0.433 nan 8.270 nan 0.000 0.452 519 A N 4.922 127.827 122.820 0.142 0.000 2.269 519 A HA 0.554 4.876 4.320 0.002 0.000 0.302 519 A C -0.657 177.085 177.584 0.263 0.000 1.266 519 A CA -0.442 51.679 52.037 0.140 0.000 0.894 519 A CB -0.160 18.994 19.000 0.257 0.000 1.147 519 A HN 0.696 nan 8.150 nan 0.000 0.537 520 F N 0.597 120.636 119.950 0.147 0.000 2.641 520 F HA 0.637 5.165 4.527 0.002 0.000 0.308 520 F C -1.026 174.902 175.800 0.213 0.000 1.105 520 F CA -1.374 56.718 58.000 0.153 0.000 0.964 520 F CB 0.946 40.042 39.000 0.160 0.000 1.294 520 F HN 0.188 nan 8.300 nan 0.000 0.442 521 V N 3.254 123.413 119.914 0.408 0.000 2.498 521 V HA 0.397 4.519 4.120 0.002 0.000 0.279 521 V C 0.684 177.066 176.094 0.481 0.000 1.048 521 V CA -0.385 62.159 62.300 0.407 0.000 0.967 521 V CB 1.266 33.297 31.823 0.346 0.000 0.988 521 V HN 0.909 nan 8.190 nan 0.000 0.473 522 R N 2.417 123.169 120.500 0.419 0.000 2.254 522 R HA 0.278 4.620 4.340 0.002 0.000 0.193 522 R C -0.085 176.422 176.300 0.344 0.000 0.929 522 R CA 0.225 56.551 56.100 0.377 0.000 1.038 522 R CB 0.447 30.900 30.300 0.254 0.000 1.009 522 R HN 0.480 nan 8.270 nan 0.000 0.512 523 K N 0.625 121.249 120.400 0.373 0.000 2.527 523 K HA 0.330 4.652 4.320 0.002 0.000 0.260 523 K C -1.180 175.714 176.600 0.490 0.000 0.937 523 K CA -0.624 55.863 56.287 0.333 0.000 0.826 523 K CB 2.504 35.107 32.500 0.171 0.000 1.359 523 K HN -0.072 nan 8.250 nan 0.000 0.434 524 F N -1.285 118.858 119.950 0.321 0.000 2.686 524 F HA 0.618 5.146 4.527 0.003 0.000 0.311 524 F C -1.105 174.950 175.800 0.425 0.000 1.128 524 F CA -1.150 57.068 58.000 0.363 0.000 0.946 524 F CB 1.387 40.592 39.000 0.341 0.000 1.336 524 F HN 0.171 nan 8.300 nan 0.000 0.457 525 K N 1.394 122.133 120.400 0.565 0.000 2.221 525 K HA 0.813 5.134 4.320 0.002 0.000 0.243 525 K C -1.647 175.350 176.600 0.661 0.000 0.968 525 K CA -1.289 55.309 56.287 0.518 0.000 0.846 525 K CB 2.859 35.590 32.500 0.385 0.000 1.141 525 K HN 0.518 nan 8.250 nan 0.000 0.434 526 V N 1.520 121.756 119.914 0.536 0.000 2.588 526 V HA 0.326 4.448 4.120 0.002 0.000 0.304 526 V C -0.385 175.870 176.094 0.267 0.000 1.042 526 V CA -0.660 61.866 62.300 0.375 0.000 0.877 526 V CB 1.592 33.477 31.823 0.104 0.000 0.996 526 V HN 0.988 nan 8.190 nan 0.000 0.425 527 S N 4.463 120.258 115.700 0.158 0.000 2.638 527 S HA 0.956 5.428 4.470 0.002 0.000 0.302 527 S C -1.053 173.755 174.600 0.347 0.000 1.096 527 S CA -0.643 57.551 58.200 -0.009 0.000 0.953 527 S CB 2.277 65.108 63.200 -0.615 0.000 1.107 527 S HN 1.041 nan 8.310 nan 0.000 0.503 528 Y N -1.820 118.622 120.300 0.238 0.000 2.638 528 Y HA 0.844 5.396 4.550 0.002 0.000 0.335 528 Y C -0.721 175.143 175.900 -0.059 0.000 1.155 528 Y CA -0.870 57.343 58.100 0.188 0.000 1.046 528 Y CB 1.180 39.684 38.460 0.074 0.000 1.303 528 Y HN 0.889 nan 8.280 nan 0.000 0.460 529 S N 1.015 116.572 115.700 -0.237 0.000 2.550 529 S HA 0.529 5.000 4.470 0.002 0.000 0.270 529 S C -0.850 173.645 174.600 -0.175 0.000 1.145 529 S CA -0.781 57.057 58.200 -0.602 0.000 0.852 529 S CB 1.378 63.538 63.200 -1.733 0.000 1.119 529 S HN 0.884 nan 8.310 nan 0.000 0.465 530 L N 3.016 124.152 121.223 -0.145 0.000 2.515 530 L HA 0.351 4.693 4.340 0.002 0.000 0.223 530 L C 2.044 178.910 176.870 -0.005 0.000 1.079 530 L CA 0.182 55.014 54.840 -0.013 0.000 0.857 530 L CB -0.120 41.932 42.059 -0.011 0.000 1.050 530 L HN 0.636 nan 8.230 nan 0.000 0.476 531 N N 0.101 118.684 118.700 -0.195 0.000 2.395 531 N HA -0.036 4.706 4.740 0.002 0.000 0.175 531 N C 1.452 176.729 175.510 -0.389 0.000 1.029 531 N CA 0.988 53.907 53.050 -0.219 0.000 0.897 531 N CB 0.485 38.815 38.487 -0.260 0.000 0.991 531 N HN 0.380 nan 8.380 nan 0.000 0.441 532 G N 1.250 109.528 108.800 -0.872 0.000 2.184 532 G HA2 -0.318 3.643 3.960 0.002 0.000 0.264 532 G HA3 -0.318 3.643 3.960 0.002 0.000 0.264 532 G C 1.020 175.577 174.900 -0.572 0.000 0.975 532 G CA 1.056 45.361 45.100 -1.326 0.000 0.642 532 G HN 0.370 nan 8.290 nan 0.000 0.536 533 K N -0.613 119.504 120.400 -0.471 0.000 2.412 533 K HA 0.164 4.485 4.320 0.002 0.000 0.201 533 K C -0.265 176.256 176.600 -0.133 0.000 1.275 533 K CA 0.239 56.439 56.287 -0.146 0.000 0.910 533 K CB 0.625 33.057 32.500 -0.113 0.000 1.346 533 K HN 0.266 nan 8.250 nan 0.000 0.490 534 D N 0.380 120.566 120.400 -0.357 0.000 2.329 534 D HA 0.162 4.803 4.640 0.002 0.000 0.232 534 D C -0.973 175.041 176.300 -0.476 0.000 1.088 534 D CA -0.106 53.741 54.000 -0.255 0.000 0.835 534 D CB 0.910 41.602 40.800 -0.180 0.000 1.078 534 D HN -0.008 nan 8.370 nan 0.000 0.495 535 W N 1.006 122.171 121.300 -0.225 0.000 2.689 535 W HA 0.371 5.032 4.660 0.002 0.000 0.340 535 W C 0.522 176.824 176.519 -0.361 0.000 1.060 535 W CA -0.729 56.423 57.345 -0.322 0.000 1.218 535 W CB 1.775 31.031 29.460 -0.340 0.000 1.410 535 W HN 0.087 nan 8.180 nan 0.000 0.528 536 E N 0.847 120.839 120.200 -0.347 0.000 2.288 536 E HA 0.331 4.682 4.350 0.002 0.000 0.268 536 E C -1.576 174.821 176.600 -0.338 0.000 0.885 536 E CA -1.175 55.009 56.400 -0.361 0.000 0.767 536 E CB 2.288 31.671 29.700 -0.528 0.000 1.220 536 E HN 0.321 nan 8.360 nan 0.000 0.427 537 Y N 1.042 121.290 120.300 -0.085 0.000 2.320 537 Y HA 0.280 4.831 4.550 0.002 0.000 0.324 537 Y C 0.659 176.641 175.900 0.138 0.000 1.190 537 Y CA -0.473 57.642 58.100 0.024 0.000 1.215 537 Y CB 0.788 39.231 38.460 -0.028 0.000 1.221 537 Y HN 0.316 nan 8.280 nan 0.000 0.486 538 I N 4.225 125.011 120.570 0.359 0.000 2.533 538 I HA -0.003 4.169 4.170 0.002 0.000 0.284 538 I C -0.228 175.993 176.117 0.174 0.000 1.109 538 I CA -0.165 61.282 61.300 0.245 0.000 1.412 538 I CB 0.319 38.381 38.000 0.103 0.000 1.396 538 I HN 0.426 nan 8.210 nan 0.000 0.543 539 Q N 4.767 124.636 119.800 0.115 0.000 2.235 539 Q HA 0.280 4.621 4.340 0.002 0.000 0.256 539 Q C -0.757 175.239 176.000 -0.006 0.000 0.951 539 Q CA -0.702 55.129 55.803 0.045 0.000 0.890 539 Q CB 2.070 30.838 28.738 0.050 0.000 1.279 539 Q HN 0.426 nan 8.270 nan 0.000 0.444 540 D N 2.345 122.712 120.400 -0.054 0.000 2.316 540 D HA 0.185 4.826 4.640 0.002 0.000 0.245 540 D C -1.719 174.559 176.300 -0.036 0.000 1.171 540 D CA -2.032 51.923 54.000 -0.074 0.000 0.856 540 D CB 1.441 42.173 40.800 -0.113 0.000 1.090 540 D HN 0.101 nan 8.370 nan 0.000 0.476 541 P HA -0.082 nan 4.420 nan 0.000 0.218 541 P C 1.123 178.415 177.300 -0.014 0.000 1.148 541 P CA 1.057 64.154 63.100 -0.006 0.000 0.822 541 P CB 0.413 32.115 31.700 0.004 0.000 0.784 542 R N -0.810 119.676 120.500 -0.023 0.000 2.057 542 R HA -0.038 4.304 4.340 0.002 0.000 0.229 542 R C 2.277 178.561 176.300 -0.027 0.000 1.136 542 R CA 2.035 58.121 56.100 -0.023 0.000 0.952 542 R CB -1.401 28.884 30.300 -0.026 0.000 0.848 542 R HN 0.281 nan 8.270 nan 0.000 0.430 543 T N -1.722 112.810 114.554 -0.037 0.000 3.118 543 T HA -0.029 4.323 4.350 0.002 0.000 0.260 543 T C 0.720 175.399 174.700 -0.036 0.000 1.139 543 T CA 0.064 62.140 62.100 -0.040 0.000 1.085 543 T CB 0.033 68.869 68.868 -0.053 0.000 0.934 543 T HN 0.225 nan 8.240 nan 0.000 0.518 544 Q N 0.510 120.292 119.800 -0.030 0.000 2.475 544 Q HA -0.176 4.165 4.340 0.002 0.000 0.280 544 Q C -0.580 175.402 176.000 -0.031 0.000 1.234 544 Q CA 0.668 56.457 55.803 -0.022 0.000 0.873 544 Q CB -1.190 27.538 28.738 -0.017 0.000 1.256 544 Q HN 0.768 nan 8.270 nan 0.000 0.475 545 Q N -1.219 118.555 119.800 -0.044 0.000 2.534 545 Q HA 0.393 4.735 4.340 0.002 0.000 0.290 545 Q C -2.685 173.269 176.000 -0.075 0.000 0.991 545 Q CA -2.234 53.529 55.803 -0.066 0.000 0.783 545 Q CB 1.962 30.651 28.738 -0.083 0.000 1.470 545 Q HN -0.126 nan 8.270 nan 0.000 0.406 546 P HA -0.176 nan 4.420 nan 0.000 0.255 546 P C -0.912 176.332 177.300 -0.094 0.000 1.141 546 P CA 0.870 63.902 63.100 -0.113 0.000 0.767 546 P CB 0.173 31.662 31.700 -0.352 0.000 0.726 547 K N 3.525 123.879 120.400 -0.076 0.000 2.326 547 K HA 0.187 4.508 4.320 0.002 0.000 0.275 547 K C -0.516 175.941 176.600 -0.239 0.000 1.018 547 K CA -0.406 55.742 56.287 -0.231 0.000 0.962 547 K CB 0.214 32.454 32.500 -0.432 0.000 0.953 547 K HN 0.198 nan 8.250 nan 0.000 0.475 548 L N 5.715 126.763 121.223 -0.291 0.000 2.280 548 L HA 0.391 4.733 4.340 0.002 0.000 0.287 548 L C -1.407 175.263 176.870 -0.333 0.000 1.023 548 L CA -0.083 54.640 54.840 -0.194 0.000 0.819 548 L CB 0.371 42.367 42.059 -0.106 0.000 1.212 548 L HN 0.538 nan 8.230 nan 0.000 0.420 549 F N 2.413 122.144 119.950 -0.365 0.000 2.404 549 F HA 0.367 4.896 4.527 0.003 0.000 0.339 549 F C 0.684 176.303 175.800 -0.302 0.000 1.105 549 F CA -0.673 57.044 58.000 -0.472 0.000 1.087 549 F CB 1.218 39.564 39.000 -1.090 0.000 1.143 549 F HN 0.461 nan 8.300 nan 0.000 0.491 550 E N 1.769 122.031 120.200 0.102 0.000 2.384 550 E HA 0.377 4.729 4.350 0.002 0.000 0.266 550 E C 0.312 177.133 176.600 0.368 0.000 1.012 550 E CA 0.137 56.652 56.400 0.192 0.000 0.901 550 E CB 0.821 30.620 29.700 0.164 0.000 0.967 550 E HN 0.684 nan 8.360 nan 0.000 0.435 551 G N 3.476 112.532 108.800 0.427 0.000 3.075 551 G HA2 0.203 4.165 3.960 0.002 0.000 0.156 551 G HA3 0.203 4.165 3.960 0.002 0.000 0.156 551 G C -0.562 174.551 174.900 0.355 0.000 1.403 551 G CA -0.703 44.712 45.100 0.525 0.000 1.033 551 G HN 0.665 nan 8.290 nan 0.000 0.589 552 N N -0.343 118.556 118.700 0.333 0.000 2.495 552 N HA 0.391 5.132 4.740 0.002 0.000 0.280 552 N C 0.644 176.237 175.510 0.139 0.000 1.168 552 N CA -0.601 52.561 53.050 0.187 0.000 0.978 552 N CB 1.576 40.120 38.487 0.096 0.000 1.191 552 N HN 0.106 nan 8.380 nan 0.000 0.497 553 M N -0.081 119.487 119.600 -0.053 0.000 2.308 553 M HA 0.126 4.607 4.480 0.002 0.000 0.269 553 M C -0.272 175.767 176.300 -0.435 0.000 1.040 553 M CA 0.471 55.717 55.300 -0.090 0.000 1.024 553 M CB -0.473 32.162 32.600 0.059 0.000 1.465 553 M HN 0.600 nan 8.290 nan 0.000 0.517 554 H N -0.781 117.847 119.070 -0.737 0.000 2.980 554 H HA 0.168 4.726 4.556 0.002 0.000 0.367 554 H C -0.246 174.722 175.328 -0.600 0.000 1.206 554 H CA -0.347 55.337 56.048 -0.607 0.000 1.126 554 H CB 1.852 31.463 29.762 -0.251 0.000 1.838 554 H HN 0.142 nan 8.280 nan 0.000 0.552 555 Y N 1.647 121.467 120.300 -0.800 0.000 2.457 555 Y HA 0.043 4.594 4.550 0.002 0.000 0.292 555 Y C 1.282 177.120 175.900 -0.105 0.000 1.125 555 Y CA 1.445 59.378 58.100 -0.277 0.000 1.254 555 Y CB 0.014 38.409 38.460 -0.108 0.000 1.012 555 Y HN 0.552 nan 8.280 nan 0.000 0.555 556 D N 0.079 120.085 120.400 -0.657 0.000 2.525 556 D HA 0.040 4.681 4.640 0.002 0.000 0.248 556 D C 0.120 176.364 176.300 -0.094 0.000 1.000 556 D CA 0.531 54.325 54.000 -0.343 0.000 0.923 556 D CB 0.124 40.637 40.800 -0.477 0.000 1.101 556 D HN 0.146 nan 8.370 nan 0.000 0.493 557 T N 3.712 118.278 114.554 0.020 0.000 2.769 557 T HA 0.253 4.604 4.350 0.002 0.000 0.293 557 T C -2.431 172.267 174.700 -0.004 0.000 0.931 557 T CA -1.001 61.083 62.100 -0.026 0.000 1.139 557 T CB 1.453 70.284 68.868 -0.062 0.000 0.881 557 T HN 0.167 nan 8.240 nan 0.000 0.532 558 P HA 0.439 nan 4.420 nan 0.000 0.278 558 P C -0.863 176.460 177.300 0.039 0.000 1.258 558 P CA -0.611 62.499 63.100 0.017 0.000 0.811 558 P CB 0.938 32.642 31.700 0.008 0.000 1.063 559 D N 0.480 120.917 120.400 0.061 0.000 2.896 559 D HA 0.380 5.022 4.640 0.002 0.000 0.241 559 D C -0.198 176.158 176.300 0.093 0.000 1.188 559 D CA -0.242 53.811 54.000 0.089 0.000 0.879 559 D CB 1.965 42.847 40.800 0.135 0.000 1.553 559 D HN 0.225 nan 8.370 nan 0.000 0.515 560 I N 2.370 122.988 120.570 0.080 0.000 2.395 560 I HA 0.249 4.420 4.170 0.002 0.000 0.289 560 I C 0.264 176.446 176.117 0.109 0.000 1.023 560 I CA -0.443 60.897 61.300 0.066 0.000 1.350 560 I CB 0.637 38.655 38.000 0.030 0.000 1.409 560 I HN -0.051 nan 8.210 nan 0.000 0.507 561 R N 6.991 127.562 120.500 0.118 0.000 2.435 561 R HA 0.514 4.856 4.340 0.002 0.000 0.308 561 R C -0.638 175.682 176.300 0.033 0.000 0.975 561 R CA -0.720 55.489 56.100 0.182 0.000 0.867 561 R CB 1.653 32.153 30.300 0.334 0.000 1.171 561 R HN 0.618 nan 8.270 nan 0.000 0.470 562 R N 2.186 122.706 120.500 0.033 0.000 2.674 562 R HA 0.647 4.988 4.340 0.002 0.000 0.266 562 R C -0.225 176.113 176.300 0.064 0.000 1.016 562 R CA -0.500 55.495 56.100 -0.175 0.000 1.062 562 R CB 1.056 31.294 30.300 -0.104 0.000 1.142 562 R HN 0.423 nan 8.270 nan 0.000 0.517 563 F N -2.430 117.613 119.950 0.155 0.000 2.745 563 F HA 0.361 4.890 4.527 0.003 0.000 0.316 563 F C -1.041 174.813 175.800 0.091 0.000 1.155 563 F CA -1.732 56.379 58.000 0.185 0.000 0.937 563 F CB 0.291 39.476 39.000 0.309 0.000 1.361 563 F HN 0.175 nan 8.300 nan 0.000 0.472 564 D N 2.939 123.552 120.400 0.355 0.000 2.458 564 D HA 0.210 4.851 4.640 0.002 0.000 0.243 564 D C -2.324 174.101 176.300 0.208 0.000 1.146 564 D CA -0.761 53.358 54.000 0.198 0.000 0.877 564 D CB 0.410 41.297 40.800 0.144 0.000 1.176 564 D HN 0.247 nan 8.370 nan 0.000 0.461 565 P HA 0.096 nan 4.420 nan 0.000 0.266 565 P C -0.198 177.123 177.300 0.035 0.000 1.195 565 P CA 0.013 63.152 63.100 0.066 0.000 0.768 565 P CB 0.457 32.169 31.700 0.021 0.000 0.838 566 I N -0.440 120.123 120.570 -0.012 0.000 2.769 566 I HA 0.587 4.758 4.170 0.002 0.000 0.298 566 I C -2.910 173.159 176.117 -0.079 0.000 1.128 566 I CA -3.494 57.728 61.300 -0.130 0.000 1.031 566 I CB 2.768 40.453 38.000 -0.526 0.000 1.235 566 I HN 0.019 nan 8.210 nan 0.000 0.423 567 P HA 0.496 nan 4.420 nan 0.000 0.287 567 P C -0.957 176.372 177.300 0.048 0.000 1.281 567 P CA 0.012 63.119 63.100 0.011 0.000 0.781 567 P CB 1.423 33.141 31.700 0.029 0.000 0.903 568 A N 2.887 125.730 122.820 0.039 0.000 2.604 568 A HA 0.403 4.725 4.320 0.002 0.000 0.295 568 A C 0.409 178.001 177.584 0.013 0.000 1.067 568 A CA -0.400 51.687 52.037 0.084 0.000 0.683 568 A CB 1.546 20.635 19.000 0.149 0.000 1.281 568 A HN 0.459 nan 8.150 nan 0.000 0.407 569 Q N -0.271 119.519 119.800 -0.018 0.000 2.423 569 Q HA 0.258 4.600 4.340 0.002 0.000 0.231 569 Q C -0.944 174.853 176.000 -0.339 0.000 0.894 569 Q CA 0.721 56.403 55.803 -0.201 0.000 0.938 569 Q CB 0.297 28.860 28.738 -0.293 0.000 1.079 569 Q HN 0.738 nan 8.270 nan 0.000 0.552 570 Y N -0.103 120.172 120.300 -0.043 0.000 2.393 570 Y HA 0.563 5.115 4.550 0.003 0.000 0.341 570 Y C -0.750 175.249 175.900 0.165 0.000 0.988 570 Y CA -1.087 57.033 58.100 0.033 0.000 1.078 570 Y CB 2.051 40.476 38.460 -0.057 0.000 1.203 570 Y HN -0.263 nan 8.280 nan 0.000 0.453 571 V N 3.943 124.080 119.914 0.373 0.000 2.588 571 V HA 0.578 4.700 4.120 0.002 0.000 0.304 571 V C -0.510 175.753 176.094 0.281 0.000 1.042 571 V CA -1.201 61.307 62.300 0.347 0.000 0.877 571 V CB 1.990 33.946 31.823 0.221 0.000 0.996 571 V HN 0.707 nan 8.190 nan 0.000 0.425 572 R N 2.443 123.079 120.500 0.227 0.000 2.562 572 R HA 0.784 5.125 4.340 0.002 0.000 0.298 572 R C -1.412 174.963 176.300 0.124 0.000 0.961 572 R CA -0.650 55.455 56.100 0.007 0.000 0.881 572 R CB 2.424 32.512 30.300 -0.354 0.000 1.159 572 R HN 0.523 nan 8.270 nan 0.000 0.450 573 V N 4.261 124.205 119.914 0.050 0.000 2.384 573 V HA 0.307 4.428 4.120 0.002 0.000 0.287 573 V C -1.141 175.061 176.094 0.179 0.000 1.020 573 V CA -0.681 61.729 62.300 0.183 0.000 0.850 573 V CB 1.105 32.925 31.823 -0.003 0.000 0.987 573 V HN 0.614 nan 8.190 nan 0.000 0.436 574 Y N 6.083 126.595 120.300 0.353 0.000 2.369 574 Y HA 0.443 4.995 4.550 0.003 0.000 0.337 574 Y C -2.251 173.919 175.900 0.450 0.000 0.961 574 Y CA -3.076 55.260 58.100 0.393 0.000 1.186 574 Y CB 1.372 40.072 38.460 0.398 0.000 1.139 574 Y HN 0.484 nan 8.280 nan 0.000 0.494 575 P HA 0.053 nan 4.420 nan 0.000 0.271 575 P C 0.368 178.050 177.300 0.636 0.000 1.220 575 P CA 0.138 63.584 63.100 0.577 0.000 0.768 575 P CB 1.305 33.284 31.700 0.465 0.000 0.848 576 E N 2.238 122.759 120.200 0.535 0.000 2.175 576 E HA 0.128 4.479 4.350 0.002 0.000 0.195 576 E C 0.449 177.082 176.600 0.056 0.000 0.934 576 E CA 0.877 57.473 56.400 0.327 0.000 0.870 576 E CB 0.466 30.291 29.700 0.208 0.000 0.838 576 E HN 0.389 nan 8.360 nan 0.000 0.474 577 R N -0.229 120.313 120.500 0.070 0.000 2.854 577 R HA 0.439 4.781 4.340 0.002 0.000 0.271 577 R C -0.961 175.376 176.300 0.062 0.000 0.994 577 R CA -0.580 55.359 56.100 -0.268 0.000 0.945 577 R CB 1.831 32.054 30.300 -0.128 0.000 1.194 577 R HN -0.022 nan 8.270 nan 0.000 0.476 578 W N -1.306 120.012 121.300 0.030 0.000 3.005 578 W HA 0.426 5.088 4.660 0.002 0.000 0.343 578 W C -0.492 175.925 176.519 -0.170 0.000 1.243 578 W CA -1.012 56.307 57.345 -0.044 0.000 1.186 578 W CB -0.302 29.139 29.460 -0.032 0.000 1.453 578 W HN 0.587 nan 8.180 nan 0.000 0.575 579 S N 0.179 115.803 115.700 -0.127 0.000 2.589 579 S HA 0.272 4.743 4.470 0.002 0.000 0.265 579 S C -1.645 172.941 174.600 -0.025 0.000 1.342 579 S CA -0.245 57.750 58.200 -0.342 0.000 1.005 579 S CB 0.930 63.568 63.200 -0.936 0.000 0.909 579 S HN 0.419 nan 8.310 nan 0.000 0.555 580 P HA -0.122 nan 4.420 nan 0.000 0.217 580 P C 1.419 178.747 177.300 0.048 0.000 1.151 580 P CA 2.029 65.142 63.100 0.022 0.000 0.849 580 P CB -0.321 31.378 31.700 -0.002 0.000 0.787 581 A N -1.381 121.442 122.820 0.005 0.000 2.172 581 A HA 0.347 4.668 4.320 0.002 0.000 0.216 581 A C 1.242 178.822 177.584 -0.006 0.000 1.154 581 A CA 1.295 53.330 52.037 -0.005 0.000 0.701 581 A CB -1.158 17.832 19.000 -0.017 0.000 0.789 581 A HN 0.396 nan 8.150 nan 0.000 0.465 582 G N -1.577 107.249 108.800 0.043 0.000 2.498 582 G HA2 -0.055 3.906 3.960 0.002 0.000 0.651 582 G HA3 -0.055 3.906 3.960 0.002 0.000 0.651 582 G C -0.390 174.341 174.900 -0.280 0.000 1.284 582 G CA -0.519 44.488 45.100 -0.156 0.000 0.950 582 G HN 0.524 nan 8.290 nan 0.000 0.511 583 I N 1.707 121.891 120.570 -0.644 0.000 2.598 583 I HA 0.445 4.617 4.170 0.002 0.000 0.284 583 I C 1.203 177.153 176.117 -0.279 0.000 1.140 583 I CA 1.304 62.311 61.300 -0.487 0.000 1.420 583 I CB 0.636 38.197 38.000 -0.733 0.000 1.387 583 I HN 0.951 nan 8.210 nan 0.000 0.553 584 G N 7.014 115.704 108.800 -0.183 0.000 2.740 584 G HA2 0.681 4.642 3.960 0.002 0.000 0.296 584 G HA3 0.681 4.642 3.960 0.002 0.000 0.296 584 G C -1.307 173.507 174.900 -0.143 0.000 1.439 584 G CA -0.521 44.380 45.100 -0.332 0.000 1.066 584 G HN 0.510 nan 8.290 nan 0.000 0.527 585 M N 1.885 121.384 119.600 -0.167 0.000 2.365 585 M HA 0.567 5.049 4.480 0.002 0.000 0.288 585 M C -1.413 174.918 176.300 0.053 0.000 1.152 585 M CA -0.674 54.649 55.300 0.038 0.000 0.948 585 M CB 2.334 35.041 32.600 0.178 0.000 1.729 585 M HN 0.583 nan 8.290 nan 0.000 0.487 586 R N 2.222 122.748 120.500 0.043 0.000 2.854 586 R HA 0.918 5.260 4.340 0.002 0.000 0.271 586 R C -1.806 174.502 176.300 0.013 0.000 0.996 586 R CA -0.918 55.205 56.100 0.039 0.000 0.961 586 R CB 2.559 32.878 30.300 0.032 0.000 1.182 586 R HN 0.618 nan 8.270 nan 0.000 0.479 587 L N 0.705 121.930 121.223 0.004 0.000 2.506 587 L HA 0.482 4.824 4.340 0.002 0.000 0.257 587 L C -1.665 175.198 176.870 -0.011 0.000 0.964 587 L CA -0.411 54.417 54.840 -0.021 0.000 0.836 587 L CB 2.313 44.346 42.059 -0.042 0.000 1.384 587 L HN 0.681 nan 8.230 nan 0.000 0.410 588 E N 1.846 122.038 120.200 -0.014 0.000 2.367 588 E HA 0.737 5.088 4.350 0.002 0.000 0.273 588 E C -1.943 174.653 176.600 -0.006 0.000 0.903 588 E CA -0.568 55.827 56.400 -0.008 0.000 0.764 588 E CB 2.326 32.023 29.700 -0.005 0.000 1.252 588 E HN 0.354 nan 8.360 nan 0.000 0.446 589 V N 3.884 123.798 119.914 -0.001 0.000 2.483 589 V HA 0.476 4.598 4.120 0.002 0.000 0.295 589 V C -0.253 175.831 176.094 -0.018 0.000 1.035 589 V CA -0.773 61.531 62.300 0.007 0.000 0.896 589 V CB 1.217 33.058 31.823 0.029 0.000 0.986 589 V HN 0.606 nan 8.190 nan 0.000 0.447 590 L N 4.210 125.406 121.223 -0.045 0.000 2.307 590 L HA 0.939 5.281 4.340 0.002 0.000 0.284 590 L C 0.718 177.544 176.870 -0.073 0.000 1.023 590 L CA 0.196 54.996 54.840 -0.068 0.000 0.810 590 L CB 1.429 43.428 42.059 -0.100 0.000 1.231 590 L HN 0.912 nan 8.230 nan 0.000 0.423 591 G N 1.161 109.929 108.800 -0.054 0.000 2.512 591 G HA2 0.516 4.477 3.960 0.002 0.000 0.186 591 G HA3 0.516 4.477 3.960 0.002 0.000 0.186 591 G C -1.464 173.414 174.900 -0.036 0.000 1.189 591 G CA 0.164 45.235 45.100 -0.049 0.000 0.994 591 G HN 0.875 nan 8.290 nan 0.000 0.506 592 c N -1.519 117.064 118.600 -0.028 0.000 3.306 592 c HA 0.833 5.405 4.570 0.002 0.000 0.335 592 c C -1.239 172.839 174.090 -0.019 0.000 1.382 592 c CA -0.984 55.331 56.329 -0.023 0.000 1.254 592 c CB 1.389 43.886 42.510 -0.021 0.000 1.555 592 c HN 0.796 nan 8.230 nan 0.000 0.463 593 D N 0.000 120.390 120.400 -0.017 0.000 6.856 593 D HA 0.000 4.641 4.640 0.002 0.000 0.175 593 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 593 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 593 D HN 0.000 nan 8.370 nan 0.000 0.683