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 3hva_1_B DATA FIRST_RESID 266 DATA SEQUENCE VSSQDPVTGL YNRSHFLDLM DAAVQQAVTA RKPSTLAYIH LNGYPSLQAD DATA SEQUENCE HGLSGIDLLL GQLAGLMREQ FGEEADLARF GDSIFAALFK GKTPEQAQAA DATA SEQUENCE LQRLLKKVEN HLFELNGRSA QATLSIGVAG LDEKTAKAQD VMNRAHRCAD DATA SEQUENCE DAARKGGSQI KQ 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 266 V HA 0.000 nan 4.120 nan 0.000 0.244 266 V C 0.000 176.114 176.094 0.033 0.000 1.182 266 V CA 0.000 62.311 62.300 0.019 0.000 1.235 266 V CB 0.000 31.831 31.823 0.013 0.000 1.184 267 S N 3.936 119.655 115.700 0.032 0.000 2.548 267 S HA 0.444 4.924 4.470 0.017 0.000 0.277 267 S C 0.924 175.559 174.600 0.058 0.000 1.315 267 S CA 0.361 58.587 58.200 0.043 0.000 1.050 267 S CB 1.188 64.405 63.200 0.028 0.000 0.918 267 S HN 2.000 nan 8.310 nan 0.000 0.497 268 S N 3.506 119.260 115.700 0.090 0.000 2.588 268 S HA 0.306 4.786 4.470 0.017 0.000 0.245 268 S C -0.031 174.635 174.600 0.110 0.000 1.021 268 S CA -0.610 57.663 58.200 0.123 0.000 1.006 268 S CB -0.126 63.217 63.200 0.240 0.000 0.830 268 S HN 0.799 nan 8.310 nan 0.000 0.468 269 Q N 1.095 120.934 119.800 0.064 0.000 2.306 269 Q HA 0.366 4.716 4.340 0.017 0.000 0.265 269 Q C -1.731 174.268 176.000 -0.003 0.000 1.022 269 Q CA -0.629 55.193 55.803 0.031 0.000 0.853 269 Q CB 1.496 30.234 28.738 -0.000 0.000 1.327 269 Q HN 0.319 nan 8.270 nan 0.000 0.449 270 D N 4.143 124.525 120.400 -0.030 0.000 2.339 270 D HA 0.156 4.806 4.640 0.017 0.000 0.241 270 D C -1.634 174.638 176.300 -0.046 0.000 1.183 270 D CA -2.075 51.893 54.000 -0.053 0.000 0.859 270 D CB 1.362 42.107 40.800 -0.092 0.000 1.067 270 D HN 0.301 nan 8.370 nan 0.000 0.484 271 P HA -0.174 nan 4.420 nan 0.000 0.218 271 P C 1.450 178.736 177.300 -0.023 0.000 1.148 271 P CA 0.525 63.611 63.100 -0.025 0.000 0.822 271 P CB 0.416 32.105 31.700 -0.018 0.000 0.784 272 V N 0.711 120.609 119.914 -0.028 0.000 2.283 272 V HA -0.162 3.968 4.120 0.017 0.000 0.243 272 V C 2.802 178.894 176.094 -0.003 0.000 1.039 272 V CA 2.811 65.102 62.300 -0.015 0.000 1.016 272 V CB -1.799 30.011 31.823 -0.022 0.000 0.650 272 V HN 0.312 nan 8.190 nan 0.000 0.449 273 T N -3.561 110.985 114.554 -0.013 0.000 3.037 273 T HA 0.322 4.682 4.350 0.017 0.000 0.252 273 T C 1.623 176.321 174.700 -0.003 0.000 1.073 273 T CA 1.131 63.246 62.100 0.025 0.000 1.091 273 T CB 0.797 69.705 68.868 0.067 0.000 0.935 273 T HN 0.944 nan 8.240 nan 0.000 0.488 274 G N 1.346 110.124 108.800 -0.038 0.000 2.217 274 G HA2 -0.206 3.765 3.960 0.017 0.000 0.246 274 G HA3 -0.206 3.765 3.960 0.017 0.000 0.246 274 G C 0.040 174.866 174.900 -0.123 0.000 0.990 274 G CA 0.178 45.238 45.100 -0.067 0.000 0.627 274 G HN 0.615 nan 8.290 nan 0.000 0.522 275 L N 0.031 121.192 121.223 -0.104 0.000 2.476 275 L HA 0.439 4.789 4.340 0.017 0.000 0.255 275 L C 1.444 178.223 176.870 -0.151 0.000 1.218 275 L CA -1.096 53.651 54.840 -0.156 0.000 0.819 275 L CB 0.186 42.217 42.059 -0.046 0.000 1.119 275 L HN 0.190 nan 8.230 nan 0.000 0.485 276 Y N 0.349 120.610 120.300 -0.065 0.000 2.459 276 Y HA -0.080 4.477 4.550 0.011 0.000 0.349 276 Y C 0.731 176.599 175.900 -0.054 0.000 1.266 276 Y CA -0.598 57.443 58.100 -0.099 0.000 1.483 276 Y CB 0.382 38.782 38.460 -0.101 0.000 1.362 276 Y HN 0.646 nan 8.280 nan 0.000 0.628 277 N N 0.177 118.978 118.700 0.169 0.000 2.478 277 N HA 0.213 4.963 4.740 0.017 0.000 0.275 277 N C 0.652 176.210 175.510 0.080 0.000 1.221 277 N CA -0.813 52.270 53.050 0.056 0.000 0.979 277 N CB 0.525 39.025 38.487 0.022 0.000 1.202 277 N HN 0.599 nan 8.380 nan 0.000 0.564 278 R N -0.129 120.332 120.500 -0.065 0.000 2.083 278 R HA -0.188 4.162 4.340 0.017 0.000 0.237 278 R C 1.795 178.107 176.300 0.020 0.000 1.137 278 R CA 1.916 57.934 56.100 -0.136 0.000 0.951 278 R CB -0.612 29.412 30.300 -0.460 0.000 0.851 278 R HN 0.700 nan 8.270 nan 0.000 0.434 279 S N -0.234 115.464 115.700 -0.003 0.000 2.359 279 S HA -0.251 4.229 4.470 0.017 0.000 0.222 279 S C 2.021 176.656 174.600 0.058 0.000 1.038 279 S CA 1.616 59.826 58.200 0.017 0.000 1.051 279 S CB -0.552 62.650 63.200 0.002 0.000 0.944 279 S HN 0.564 nan 8.310 nan 0.000 0.433 280 H N -0.537 118.531 119.070 -0.004 0.000 2.387 280 H HA -0.114 4.441 4.556 -0.002 0.000 0.299 280 H C 2.035 177.331 175.328 -0.052 0.000 1.099 280 H CA 1.922 57.931 56.048 -0.066 0.000 1.315 280 H CB -0.655 29.036 29.762 -0.118 0.000 1.380 280 H HN 0.566 nan 8.280 nan 0.000 0.513 281 F N 1.021 121.046 119.950 0.124 0.000 2.146 281 F HA -0.138 4.396 4.527 0.012 0.000 0.298 281 F C 2.442 178.278 175.800 0.060 0.000 1.096 281 F CA 0.973 59.042 58.000 0.115 0.000 1.275 281 F CB -0.440 38.661 39.000 0.169 0.000 1.008 281 F HN 0.057 nan 8.300 nan 0.000 0.480 282 L N -0.197 121.134 121.223 0.181 0.000 2.275 282 L HA -0.194 4.156 4.340 0.017 0.000 0.215 282 L C 1.906 178.733 176.870 -0.072 0.000 1.119 282 L CA 0.921 55.809 54.840 0.078 0.000 0.790 282 L CB -0.736 41.393 42.059 0.117 0.000 0.919 282 L HN 0.089 nan 8.230 nan 0.000 0.443 283 D N -0.088 120.231 120.400 -0.134 0.000 2.117 283 D HA -0.123 4.527 4.640 0.017 0.000 0.198 283 D C 2.176 178.331 176.300 -0.241 0.000 0.982 283 D CA 1.067 54.944 54.000 -0.206 0.000 0.828 283 D CB 0.034 40.642 40.800 -0.320 0.000 0.967 283 D HN 0.114 nan 8.370 nan 0.000 0.464 284 L N 0.492 121.530 121.223 -0.307 0.000 2.093 284 L HA -0.070 4.280 4.340 0.017 0.000 0.208 284 L C 2.325 179.018 176.870 -0.295 0.000 1.085 284 L CA 1.015 55.672 54.840 -0.306 0.000 0.755 284 L CB -0.662 41.190 42.059 -0.345 0.000 0.904 284 L HN 0.058 nan 8.230 nan 0.000 0.435 285 M N -0.728 118.660 119.600 -0.353 0.000 2.065 285 M HA -0.218 4.272 4.480 0.017 0.000 0.259 285 M C 1.971 178.195 176.300 -0.127 0.000 1.069 285 M CA 1.592 56.748 55.300 -0.241 0.000 1.110 285 M CB -1.147 31.352 32.600 -0.170 0.000 1.328 285 M HN 0.238 nan 8.290 nan 0.000 0.405 286 D N 0.484 120.822 120.400 -0.104 0.000 2.126 286 D HA -0.161 4.490 4.640 0.017 0.000 0.190 286 D C 1.913 178.167 176.300 -0.077 0.000 1.001 286 D CA 1.997 55.954 54.000 -0.072 0.000 0.841 286 D CB -0.262 40.497 40.800 -0.069 0.000 0.949 286 D HN 0.373 nan 8.370 nan 0.000 0.446 287 A N 0.952 123.711 122.820 -0.101 0.000 1.940 287 A HA -0.082 4.248 4.320 0.017 0.000 0.219 287 A C 2.324 179.863 177.584 -0.075 0.000 1.176 287 A CA 2.450 54.434 52.037 -0.089 0.000 0.631 287 A CB -0.644 18.291 19.000 -0.108 0.000 0.814 287 A HN 0.269 nan 8.150 nan 0.000 0.446 288 A N -0.769 121.997 122.820 -0.088 0.000 1.969 288 A HA 0.076 4.406 4.320 0.017 0.000 0.218 288 A C 2.199 179.757 177.584 -0.043 0.000 1.169 288 A CA 1.583 53.580 52.037 -0.067 0.000 0.635 288 A CB -0.727 18.222 19.000 -0.085 0.000 0.810 288 A HN 0.352 nan 8.150 nan 0.000 0.445 289 V N -0.239 119.649 119.914 -0.043 0.000 2.358 289 V HA -0.233 3.897 4.120 0.017 0.000 0.246 289 V C 2.746 178.826 176.094 -0.023 0.000 1.047 289 V CA 2.009 64.293 62.300 -0.025 0.000 1.035 289 V CB -0.627 31.184 31.823 -0.021 0.000 0.658 289 V HN 0.565 nan 8.190 nan 0.000 0.452 290 Q N -0.207 119.575 119.800 -0.030 0.000 2.124 290 Q HA -0.254 4.097 4.340 0.017 0.000 0.202 290 Q C 2.271 178.258 176.000 -0.022 0.000 0.977 290 Q CA 1.874 57.661 55.803 -0.026 0.000 0.850 290 Q CB -0.133 28.585 28.738 -0.032 0.000 0.901 290 Q HN 0.671 nan 8.270 nan 0.000 0.429 291 Q N -0.801 118.983 119.800 -0.025 0.000 2.230 291 Q HA 0.036 4.386 4.340 0.017 0.000 0.202 291 Q C 1.778 177.770 176.000 -0.013 0.000 0.963 291 Q CA 1.207 56.998 55.803 -0.020 0.000 0.866 291 Q CB -0.089 28.636 28.738 -0.022 0.000 0.931 291 Q HN 0.393 nan 8.270 nan 0.000 0.452 292 A N -0.008 122.805 122.820 -0.013 0.000 1.929 292 A HA -0.104 4.226 4.320 0.017 0.000 0.216 292 A C 2.127 179.707 177.584 -0.006 0.000 1.176 292 A CA 1.510 53.543 52.037 -0.007 0.000 0.628 292 A CB -0.648 18.349 19.000 -0.005 0.000 0.816 292 A HN 0.318 nan 8.150 nan 0.000 0.444 293 V N -2.306 117.603 119.914 -0.008 0.000 2.951 293 V HA -0.044 4.086 4.120 0.017 0.000 0.255 293 V C 2.105 178.195 176.094 -0.007 0.000 1.088 293 V CA 2.218 64.515 62.300 -0.006 0.000 1.109 293 V CB -1.067 30.752 31.823 -0.007 0.000 0.724 293 V HN 0.656 nan 8.190 nan 0.000 0.471 294 T N -2.328 112.221 114.554 -0.008 0.000 3.056 294 T HA 0.390 4.750 4.350 0.017 0.000 0.241 294 T C 1.759 176.455 174.700 -0.007 0.000 1.006 294 T CA 0.907 63.003 62.100 -0.008 0.000 1.115 294 T CB -0.045 68.817 68.868 -0.010 0.000 0.939 294 T HN 0.679 nan 8.240 nan 0.000 0.462 295 A N 1.121 123.937 122.820 -0.007 0.000 2.275 295 A HA 0.424 4.754 4.320 0.017 0.000 0.212 295 A C 1.095 178.676 177.584 -0.004 0.000 1.201 295 A CA -0.154 51.879 52.037 -0.006 0.000 0.843 295 A CB -0.564 18.432 19.000 -0.007 0.000 0.873 295 A HN 0.512 nan 8.150 nan 0.000 0.492 296 R N -0.975 119.523 120.500 -0.003 0.000 3.525 296 R HA -0.161 4.189 4.340 0.017 0.000 0.276 296 R C -0.130 176.170 176.300 -0.000 0.000 1.116 296 R CA 1.224 57.323 56.100 -0.002 0.000 0.745 296 R CB -1.842 28.457 30.300 -0.001 0.000 1.185 296 R HN 0.594 nan 8.270 nan 0.000 0.454 297 K N 1.898 122.297 120.400 -0.001 0.000 2.264 297 K HA 0.274 4.604 4.320 0.017 0.000 0.277 297 K C -2.073 174.528 176.600 0.003 0.000 1.067 297 K CA -1.855 54.432 56.287 0.001 0.000 0.900 297 K CB 1.134 33.633 32.500 -0.001 0.000 1.124 297 K HN -0.130 nan 8.250 nan 0.000 0.469 298 P HA 0.133 nan 4.420 nan 0.000 0.274 298 P C -0.922 176.390 177.300 0.019 0.000 1.231 298 P CA -0.417 62.690 63.100 0.011 0.000 0.790 298 P CB 1.455 33.161 31.700 0.010 0.000 0.951 299 S N -0.385 115.330 115.700 0.026 0.000 2.607 299 S HA 0.565 5.045 4.470 0.017 0.000 0.273 299 S C -0.957 173.681 174.600 0.064 0.000 1.148 299 S CA -0.422 57.806 58.200 0.047 0.000 0.833 299 S CB 1.742 64.959 63.200 0.029 0.000 1.130 299 S HN 0.411 nan 8.310 nan 0.000 0.470 300 T N 2.223 116.850 114.554 0.120 0.000 2.812 300 T HA 0.529 4.889 4.350 0.017 0.000 0.282 300 T C -1.175 173.658 174.700 0.222 0.000 0.990 300 T CA -0.374 61.805 62.100 0.131 0.000 0.960 300 T CB 1.063 69.967 68.868 0.060 0.000 0.948 300 T HN 0.383 nan 8.240 nan 0.000 0.438 301 L N 3.801 125.124 121.223 0.167 0.000 2.282 301 L HA 0.834 5.184 4.340 0.017 0.000 0.288 301 L C -0.370 176.617 176.870 0.196 0.000 1.033 301 L CA -0.462 54.498 54.840 0.201 0.000 0.807 301 L CB 0.534 42.693 42.059 0.168 0.000 1.209 301 L HN 0.715 nan 8.230 nan 0.000 0.423 302 A N 4.969 127.922 122.820 0.222 0.000 2.303 302 A HA 0.466 4.796 4.320 0.017 0.000 0.320 302 A C -1.612 176.028 177.584 0.093 0.000 1.192 302 A CA -0.391 51.752 52.037 0.177 0.000 0.821 302 A CB 0.311 19.458 19.000 0.245 0.000 1.188 302 A HN 0.745 nan 8.150 nan 0.000 0.492 303 Y N 3.676 123.944 120.300 -0.052 0.000 2.478 303 Y HA 0.589 5.150 4.550 0.018 0.000 0.329 303 Y C -0.677 175.134 175.900 -0.149 0.000 0.967 303 Y CA -0.511 57.476 58.100 -0.189 0.000 1.255 303 Y CB 0.703 39.035 38.460 -0.213 0.000 1.103 303 Y HN 0.552 nan 8.280 nan 0.000 0.497 304 I N 6.109 126.504 120.570 -0.292 0.000 2.339 304 I HA 0.224 4.404 4.170 0.017 0.000 0.290 304 I C -0.445 175.575 176.117 -0.161 0.000 0.994 304 I CA -0.628 60.613 61.300 -0.099 0.000 1.191 304 I CB 0.695 38.685 38.000 -0.015 0.000 1.343 304 I HN 0.513 nan 8.210 nan 0.000 0.458 305 H N 5.981 125.078 119.070 0.045 0.000 2.488 305 H HA 0.260 4.827 4.556 0.019 0.000 0.322 305 H C -0.624 174.730 175.328 0.044 0.000 1.078 305 H CA -0.803 55.278 56.048 0.054 0.000 1.260 305 H CB 2.236 32.057 29.762 0.098 0.000 1.425 305 H HN 0.322 nan 8.280 nan 0.000 0.471 306 L N 5.044 126.368 121.223 0.168 0.000 2.385 306 L HA 0.105 4.456 4.340 0.017 0.000 0.281 306 L C -0.034 176.930 176.870 0.157 0.000 1.106 306 L CA -0.171 54.740 54.840 0.117 0.000 0.856 306 L CB -0.455 41.664 42.059 0.100 0.000 1.186 306 L HN 0.516 nan 8.230 nan 0.000 0.453 307 N N 3.825 122.596 118.700 0.118 0.000 2.479 307 N HA 0.378 5.128 4.740 0.017 0.000 0.257 307 N C 0.805 176.381 175.510 0.110 0.000 1.232 307 N CA 0.473 53.585 53.050 0.103 0.000 0.920 307 N CB 0.413 38.944 38.487 0.074 0.000 1.105 307 N HN 0.929 nan 8.380 nan 0.000 0.444 308 G N 0.918 109.779 108.800 0.102 0.000 2.356 308 G HA2 -0.336 3.634 3.960 0.017 0.000 0.296 308 G HA3 -0.336 3.634 3.960 0.017 0.000 0.296 308 G C 0.359 175.331 174.900 0.120 0.000 1.022 308 G CA 0.589 45.744 45.100 0.091 0.000 0.961 308 G HN 0.781 nan 8.290 nan 0.000 0.510 309 Y N 1.229 121.553 120.300 0.039 0.000 2.181 309 Y HA -0.084 4.477 4.550 0.018 0.000 0.288 309 Y C 0.739 176.662 175.900 0.038 0.000 1.146 309 Y CA 2.231 60.355 58.100 0.040 0.000 1.164 309 Y CB -0.595 37.901 38.460 0.061 0.000 0.982 309 Y HN 0.394 nan 8.280 nan 0.000 0.515 310 P HA -0.215 nan 4.420 nan 0.000 0.215 310 P C 1.908 179.126 177.300 -0.137 0.000 1.157 310 P CA 2.169 65.184 63.100 -0.142 0.000 0.874 310 P CB -0.132 31.564 31.700 -0.007 0.000 0.790 311 S N -0.700 114.967 115.700 -0.055 0.000 2.356 311 S HA -0.077 4.404 4.470 0.017 0.000 0.223 311 S C 2.054 176.640 174.600 -0.022 0.000 1.032 311 S CA 0.854 59.036 58.200 -0.029 0.000 1.005 311 S CB -0.956 62.248 63.200 0.006 0.000 0.867 311 S HN 0.029 nan 8.310 nan 0.000 0.449 312 L N 1.039 122.253 121.223 -0.015 0.000 2.042 312 L HA -0.159 4.192 4.340 0.017 0.000 0.210 312 L C 2.759 179.645 176.870 0.026 0.000 1.076 312 L CA 1.694 56.567 54.840 0.056 0.000 0.749 312 L CB -0.531 41.533 42.059 0.008 0.000 0.893 312 L HN 0.385 nan 8.230 nan 0.000 0.432 313 Q N 0.234 119.938 119.800 -0.160 0.000 2.119 313 Q HA -0.152 4.198 4.340 0.017 0.000 0.201 313 Q C 2.130 178.076 176.000 -0.090 0.000 0.972 313 Q CA 1.878 57.574 55.803 -0.178 0.000 0.847 313 Q CB -0.138 28.362 28.738 -0.396 0.000 0.903 313 Q HN 0.414 nan 8.270 nan 0.000 0.433 314 A N 0.490 123.255 122.820 -0.091 0.000 1.898 314 A HA -0.140 4.190 4.320 0.017 0.000 0.216 314 A C 1.590 179.128 177.584 -0.076 0.000 1.181 314 A CA 1.652 53.647 52.037 -0.070 0.000 0.620 314 A CB -0.477 18.486 19.000 -0.061 0.000 0.819 314 A HN 0.503 nan 8.150 nan 0.000 0.442 315 D N -1.622 118.723 120.400 -0.091 0.000 2.347 315 D HA -0.000 4.650 4.640 0.017 0.000 0.213 315 D C 0.910 176.967 176.300 -0.404 0.000 0.985 315 D CA 0.770 54.636 54.000 -0.223 0.000 0.879 315 D CB -0.087 40.568 40.800 -0.242 0.000 0.919 315 D HN 0.629 nan 8.370 nan 0.000 0.526 316 H N -0.891 118.155 119.070 -0.040 0.000 3.440 316 H HA 0.310 4.876 4.556 0.017 0.000 0.259 316 H C 1.202 176.513 175.328 -0.029 0.000 1.120 316 H CA 0.624 56.655 56.048 -0.029 0.000 1.191 316 H CB 1.630 31.376 29.762 -0.027 0.000 1.537 316 H HN 0.083 nan 8.280 nan 0.000 0.547 317 G N 1.418 110.245 108.800 0.046 0.000 2.860 317 G HA2 -0.278 3.692 3.960 0.017 0.000 0.553 317 G HA3 -0.278 3.692 3.960 0.017 0.000 0.553 317 G C 0.658 175.572 174.900 0.023 0.000 1.439 317 G CA -0.036 45.074 45.100 0.017 0.000 0.879 317 G HN 0.130 nan 8.290 nan 0.000 0.545 318 L N 0.942 122.173 121.223 0.014 0.000 2.043 318 L HA -0.053 4.297 4.340 0.017 0.000 0.212 318 L C 3.200 180.088 176.870 0.031 0.000 1.075 318 L CA 3.145 57.998 54.840 0.022 0.000 0.752 318 L CB -1.028 41.042 42.059 0.018 0.000 0.891 318 L HN 0.956 nan 8.230 nan 0.000 0.432 319 S N -0.874 114.844 115.700 0.031 0.000 2.345 319 S HA -0.123 4.357 4.470 0.017 0.000 0.220 319 S C 2.113 176.736 174.600 0.038 0.000 1.031 319 S CA 1.267 59.486 58.200 0.032 0.000 0.996 319 S CB -0.663 62.555 63.200 0.031 0.000 0.882 319 S HN 0.505 nan 8.310 nan 0.000 0.445 320 G N 0.954 109.786 108.800 0.054 0.000 2.422 320 G HA2 -0.144 3.827 3.960 0.017 0.000 0.218 320 G HA3 -0.144 3.827 3.960 0.017 0.000 0.218 320 G C 1.404 176.308 174.900 0.007 0.000 1.146 320 G CA 0.931 46.062 45.100 0.053 0.000 0.769 320 G HN 0.551 nan 8.290 nan 0.000 0.547 321 I N 0.880 121.465 120.570 0.025 0.000 2.546 321 I HA -0.034 4.146 4.170 0.017 0.000 0.255 321 I C 2.176 178.319 176.117 0.044 0.000 1.163 321 I CA 1.508 62.824 61.300 0.027 0.000 1.457 321 I CB -0.076 37.958 38.000 0.057 0.000 1.092 321 I HN 0.235 nan 8.210 nan 0.000 0.434 322 D N 0.039 120.464 120.400 0.041 0.000 2.097 322 D HA -0.213 4.438 4.640 0.017 0.000 0.195 322 D C 2.170 178.489 176.300 0.032 0.000 0.989 322 D CA 1.740 55.763 54.000 0.039 0.000 0.827 322 D CB -0.153 40.665 40.800 0.031 0.000 0.966 322 D HN 0.389 nan 8.370 nan 0.000 0.456 323 L N -0.217 121.020 121.223 0.025 0.000 2.017 323 L HA -0.120 4.230 4.340 0.017 0.000 0.208 323 L C 2.529 179.413 176.870 0.022 0.000 1.073 323 L CA 0.604 55.461 54.840 0.030 0.000 0.745 323 L CB -0.713 41.366 42.059 0.033 0.000 0.894 323 L HN 0.229 nan 8.230 nan 0.000 0.432 324 L N 0.191 121.393 121.223 -0.035 0.000 2.013 324 L HA -0.240 4.110 4.340 0.017 0.000 0.212 324 L C 2.342 179.152 176.870 -0.099 0.000 1.073 324 L CA 1.864 56.614 54.840 -0.148 0.000 0.753 324 L CB -0.537 41.369 42.059 -0.255 0.000 0.890 324 L HN 0.118 nan 8.230 nan 0.000 0.432 325 L N -1.054 120.173 121.223 0.007 0.000 2.093 325 L HA -0.073 4.277 4.340 0.017 0.000 0.208 325 L C 2.502 179.449 176.870 0.129 0.000 1.085 325 L CA 1.080 55.993 54.840 0.122 0.000 0.755 325 L CB -1.271 40.889 42.059 0.168 0.000 0.904 325 L HN 0.460 nan 8.230 nan 0.000 0.435 326 G N -0.797 108.049 108.800 0.076 0.000 2.404 326 G HA2 -0.232 3.738 3.960 0.017 0.000 0.215 326 G HA3 -0.232 3.738 3.960 0.017 0.000 0.215 326 G C 1.499 176.428 174.900 0.049 0.000 1.174 326 G CA 0.295 45.432 45.100 0.062 0.000 0.780 326 G HN 0.361 nan 8.290 nan 0.000 0.537 327 Q N -0.633 119.209 119.800 0.069 0.000 2.084 327 Q HA -0.037 4.313 4.340 0.017 0.000 0.202 327 Q C 2.482 178.517 176.000 0.058 0.000 0.978 327 Q CA 0.964 56.824 55.803 0.095 0.000 0.844 327 Q CB -0.285 28.606 28.738 0.255 0.000 0.898 327 Q HN 0.381 nan 8.270 nan 0.000 0.426 328 L N 0.873 122.123 121.223 0.045 0.000 2.012 328 L HA -0.161 4.189 4.340 0.017 0.000 0.210 328 L C 2.172 178.925 176.870 -0.195 0.000 1.073 328 L CA 2.214 57.005 54.840 -0.081 0.000 0.748 328 L CB -0.957 40.942 42.059 -0.267 0.000 0.891 328 L HN 0.154 nan 8.230 nan 0.000 0.431 329 A N -0.913 121.843 122.820 -0.106 0.000 1.972 329 A HA -0.056 4.274 4.320 0.017 0.000 0.219 329 A C 2.295 179.844 177.584 -0.058 0.000 1.169 329 A CA 1.459 53.477 52.037 -0.032 0.000 0.635 329 A CB -1.373 17.720 19.000 0.154 0.000 0.810 329 A HN 0.542 nan 8.150 nan 0.000 0.446 330 G N -0.323 108.439 108.800 -0.063 0.000 2.421 330 G HA2 -0.046 3.924 3.960 0.017 0.000 0.217 330 G HA3 -0.046 3.924 3.960 0.017 0.000 0.217 330 G C 1.495 176.320 174.900 -0.126 0.000 1.143 330 G CA 0.817 45.872 45.100 -0.075 0.000 0.784 330 G HN 0.432 nan 8.290 nan 0.000 0.541 331 L N -0.205 120.910 121.223 -0.179 0.000 2.056 331 L HA -0.040 4.310 4.340 0.017 0.000 0.207 331 L C 3.053 179.761 176.870 -0.268 0.000 1.078 331 L CA 0.972 55.669 54.840 -0.237 0.000 0.749 331 L CB -0.469 41.418 42.059 -0.287 0.000 0.901 331 L HN 0.222 nan 8.230 nan 0.000 0.433 332 M N 0.091 119.532 119.600 -0.264 0.000 2.086 332 M HA -0.213 4.278 4.480 0.017 0.000 0.261 332 M C 2.495 178.664 176.300 -0.219 0.000 1.067 332 M CA 2.006 57.111 55.300 -0.325 0.000 1.116 332 M CB -0.481 32.031 32.600 -0.148 0.000 1.348 332 M HN 0.264 nan 8.290 nan 0.000 0.407 333 R N 1.389 121.837 120.500 -0.086 0.000 2.091 333 R HA -0.195 4.155 4.340 0.017 0.000 0.238 333 R C 1.760 178.040 176.300 -0.034 0.000 1.136 333 R CA 2.050 58.138 56.100 -0.019 0.000 0.959 333 R CB -1.014 29.269 30.300 -0.028 0.000 0.856 333 R HN 0.617 nan 8.270 nan 0.000 0.437 334 E N 0.058 120.206 120.200 -0.086 0.000 2.285 334 E HA -0.164 4.196 4.350 0.017 0.000 0.194 334 E C 1.856 178.399 176.600 -0.095 0.000 0.997 334 E CA 0.530 56.887 56.400 -0.072 0.000 0.845 334 E CB 0.026 29.680 29.700 -0.077 0.000 0.782 334 E HN 0.316 nan 8.360 nan 0.000 0.491 335 Q N -0.202 119.473 119.800 -0.208 0.000 2.137 335 Q HA 0.023 4.374 4.340 0.017 0.000 0.198 335 Q C 1.098 177.017 176.000 -0.136 0.000 0.960 335 Q CA 1.281 56.916 55.803 -0.280 0.000 0.847 335 Q CB 0.047 28.453 28.738 -0.553 0.000 0.915 335 Q HN 0.341 nan 8.270 nan 0.000 0.448 336 F N -1.216 118.767 119.950 0.054 0.000 2.582 336 F HA 0.370 4.906 4.527 0.016 0.000 0.290 336 F C 1.689 177.528 175.800 0.065 0.000 1.115 336 F CA 0.591 58.651 58.000 0.100 0.000 1.445 336 F CB -0.696 38.357 39.000 0.089 0.000 1.126 336 F HN 0.156 nan 8.300 nan 0.000 0.574 337 G N 1.115 110.028 108.800 0.189 0.000 2.566 337 G HA2 -0.345 3.625 3.960 0.017 0.000 0.280 337 G HA3 -0.345 3.625 3.960 0.017 0.000 0.280 337 G C 0.874 175.837 174.900 0.105 0.000 1.225 337 G CA 0.441 45.609 45.100 0.113 0.000 0.966 337 G HN 0.396 nan 8.290 nan 0.000 0.560 338 E N 1.147 121.396 120.200 0.081 0.000 2.502 338 E HA 0.064 4.424 4.350 0.017 0.000 0.194 338 E C 1.906 178.543 176.600 0.063 0.000 1.062 338 E CA 0.599 57.037 56.400 0.063 0.000 0.867 338 E CB 0.120 29.851 29.700 0.051 0.000 0.888 338 E HN 0.576 nan 8.360 nan 0.000 0.510 339 E N 1.484 121.741 120.200 0.096 0.000 2.015 339 E HA -0.077 4.283 4.350 0.017 0.000 0.191 339 E C 0.887 177.470 176.600 -0.028 0.000 0.991 339 E CA 0.855 57.320 56.400 0.108 0.000 0.802 339 E CB 0.008 29.852 29.700 0.240 0.000 0.759 339 E HN 0.180 nan 8.360 nan 0.000 0.447 340 A N 1.788 124.488 122.820 -0.201 0.000 2.325 340 A HA 0.271 4.602 4.320 0.017 0.000 0.333 340 A C -0.584 176.867 177.584 -0.222 0.000 1.155 340 A CA -0.702 50.985 52.037 -0.583 0.000 0.814 340 A CB 0.838 18.926 19.000 -1.520 0.000 1.206 340 A HN -0.092 nan 8.150 nan 0.000 0.482 341 D N 1.474 121.788 120.400 -0.143 0.000 2.308 341 D HA 0.443 5.093 4.640 0.017 0.000 0.251 341 D C -0.472 175.925 176.300 0.162 0.000 1.127 341 D CA 0.478 54.536 54.000 0.097 0.000 0.876 341 D CB 1.319 42.211 40.800 0.155 0.000 1.176 341 D HN 0.369 nan 8.370 nan 0.000 0.446 342 L N 1.103 122.445 121.223 0.199 0.000 2.342 342 L HA 0.746 5.097 4.340 0.017 0.000 0.271 342 L C -0.122 176.862 176.870 0.189 0.000 1.008 342 L CA -0.793 54.142 54.840 0.157 0.000 0.818 342 L CB 1.853 43.980 42.059 0.115 0.000 1.296 342 L HN 0.390 nan 8.230 nan 0.000 0.427 343 A N 1.962 124.810 122.820 0.046 0.000 2.549 343 A HA 0.689 5.020 4.320 0.017 0.000 0.297 343 A C -1.143 176.324 177.584 -0.195 0.000 1.061 343 A CA -0.726 51.298 52.037 -0.022 0.000 0.690 343 A CB 1.761 20.747 19.000 -0.025 0.000 1.287 343 A HN 0.681 nan 8.150 nan 0.000 0.402 344 R N 1.465 121.813 120.500 -0.253 0.000 2.248 344 R HA 0.406 4.757 4.340 0.017 0.000 0.337 344 R C -0.268 175.826 176.300 -0.343 0.000 1.085 344 R CA -0.107 55.693 56.100 -0.500 0.000 0.934 344 R CB -0.480 29.556 30.300 -0.441 0.000 1.034 344 R HN 0.718 nan 8.270 nan 0.000 0.465 345 F N 2.402 122.029 119.950 -0.537 0.000 2.317 345 F HA 0.406 4.945 4.527 0.020 0.000 0.293 345 F C 0.944 176.543 175.800 -0.335 0.000 1.085 345 F CA 1.333 59.076 58.000 -0.428 0.000 1.390 345 F CB 0.588 39.258 39.000 -0.551 0.000 1.077 345 F HN 0.615 nan 8.300 nan 0.000 0.517 346 G N -1.289 107.363 108.800 -0.246 0.000 2.706 346 G HA2 0.113 4.083 3.960 0.017 0.000 0.307 346 G HA3 0.113 4.083 3.960 0.017 0.000 0.307 346 G C -0.452 174.276 174.900 -0.287 0.000 1.307 346 G CA -0.064 44.898 45.100 -0.230 0.000 0.790 346 G HN -0.135 nan 8.290 nan 0.000 0.503 347 D N -0.051 120.205 120.400 -0.240 0.000 2.092 347 D HA -0.120 4.530 4.640 0.017 0.000 0.193 347 D C 2.385 178.348 176.300 -0.561 0.000 0.994 347 D CA 2.238 56.058 54.000 -0.299 0.000 0.828 347 D CB 0.070 40.764 40.800 -0.177 0.000 0.963 347 D HN 0.368 nan 8.370 nan 0.000 0.450 348 S N -0.848 114.476 115.700 -0.627 0.000 2.650 348 S HA 0.265 4.745 4.470 0.017 0.000 0.240 348 S C 0.571 175.042 174.600 -0.215 0.000 1.007 348 S CA -0.502 57.334 58.200 -0.608 0.000 0.984 348 S CB 0.306 62.998 63.200 -0.846 0.000 0.910 348 S HN 0.045 nan 8.310 nan 0.000 0.509 349 I N 1.781 122.181 120.570 -0.282 0.000 2.412 349 I HA 0.524 4.705 4.170 0.017 0.000 0.296 349 I C -0.840 175.062 176.117 -0.359 0.000 0.987 349 I CA -0.911 60.206 61.300 -0.306 0.000 1.180 349 I CB 1.416 39.168 38.000 -0.414 0.000 1.340 349 I HN 0.109 nan 8.210 nan 0.000 0.455 350 F N 3.422 123.156 119.950 -0.360 0.000 2.575 350 F HA 0.809 5.348 4.527 0.020 0.000 0.330 350 F C 0.283 175.792 175.800 -0.484 0.000 1.056 350 F CA -0.783 57.030 58.000 -0.311 0.000 0.964 350 F CB 1.919 40.806 39.000 -0.189 0.000 1.258 350 F HN 0.421 nan 8.300 nan 0.000 0.484 351 A N 0.963 123.580 122.820 -0.339 0.000 2.449 351 A HA 0.888 5.218 4.320 0.017 0.000 0.302 351 A C -1.644 175.726 177.584 -0.357 0.000 1.048 351 A CA -0.660 51.032 52.037 -0.575 0.000 0.708 351 A CB 1.323 19.613 19.000 -1.184 0.000 1.274 351 A HN 0.976 nan 8.150 nan 0.000 0.410 352 A N 1.207 123.970 122.820 -0.094 0.000 2.356 352 A HA 0.707 5.037 4.320 0.017 0.000 0.310 352 A C -1.346 176.280 177.584 0.070 0.000 1.075 352 A CA -0.433 51.576 52.037 -0.047 0.000 0.746 352 A CB 1.144 19.982 19.000 -0.270 0.000 1.221 352 A HN 1.663 nan 8.150 nan 0.000 0.443 353 L N 2.494 123.734 121.223 0.029 0.000 2.305 353 L HA 0.734 5.084 4.340 0.017 0.000 0.284 353 L C -1.633 175.062 176.870 -0.292 0.000 1.013 353 L CA -0.354 54.465 54.840 -0.035 0.000 0.819 353 L CB 0.396 42.388 42.059 -0.112 0.000 1.227 353 L HN 0.522 nan 8.230 nan 0.000 0.417 354 F N 4.392 124.318 119.950 -0.041 0.000 2.313 354 F HA 0.443 4.983 4.527 0.021 0.000 0.369 354 F C 0.257 176.034 175.800 -0.037 0.000 1.109 354 F CA -0.803 57.159 58.000 -0.063 0.000 1.132 354 F CB 0.638 39.579 39.000 -0.099 0.000 1.291 354 F HN 0.312 nan 8.300 nan 0.000 0.496 355 K N 1.304 121.750 120.400 0.076 0.000 2.276 355 K HA 0.554 4.884 4.320 0.017 0.000 0.283 355 K C 0.948 177.583 176.600 0.057 0.000 1.044 355 K CA 0.203 56.516 56.287 0.043 0.000 0.944 355 K CB 0.820 33.322 32.500 0.004 0.000 1.012 355 K HN 0.761 nan 8.250 nan 0.000 0.472 356 G N 1.920 110.746 108.800 0.043 0.000 2.176 356 G HA2 -0.299 3.671 3.960 0.017 0.000 0.253 356 G HA3 -0.299 3.671 3.960 0.017 0.000 0.253 356 G C -0.327 174.596 174.900 0.038 0.000 0.979 356 G CA -0.105 45.016 45.100 0.035 0.000 0.641 356 G HN 0.464 nan 8.290 nan 0.000 0.530 357 K N 1.691 122.124 120.400 0.055 0.000 2.206 357 K HA 0.528 4.858 4.320 0.017 0.000 0.264 357 K C 0.651 177.259 176.600 0.013 0.000 0.967 357 K CA 0.013 56.319 56.287 0.032 0.000 0.844 357 K CB 1.522 34.042 32.500 0.034 0.000 1.099 357 K HN 0.317 nan 8.250 nan 0.000 0.441 358 T N -0.252 114.297 114.554 -0.007 0.000 2.868 358 T HA 0.129 4.489 4.350 0.017 0.000 0.292 358 T C -1.886 172.790 174.700 -0.041 0.000 1.028 358 T CA -1.636 60.456 62.100 -0.013 0.000 1.059 358 T CB 0.878 69.739 68.868 -0.012 0.000 0.991 358 T HN 0.200 nan 8.240 nan 0.000 0.531 359 P HA -0.141 nan 4.420 nan 0.000 0.217 359 P C 1.445 178.700 177.300 -0.075 0.000 1.151 359 P CA 1.230 64.295 63.100 -0.059 0.000 0.849 359 P CB 0.062 31.745 31.700 -0.028 0.000 0.787 360 E N -0.695 119.475 120.200 -0.050 0.000 2.110 360 E HA -0.223 4.137 4.350 0.017 0.000 0.193 360 E C 2.024 178.586 176.600 -0.063 0.000 0.988 360 E CA 0.985 57.357 56.400 -0.047 0.000 0.804 360 E CB -0.268 29.415 29.700 -0.029 0.000 0.745 360 E HN 0.393 nan 8.360 nan 0.000 0.458 361 Q N -0.861 118.898 119.800 -0.068 0.000 2.369 361 Q HA -0.014 4.336 4.340 0.017 0.000 0.206 361 Q C 1.540 177.456 176.000 -0.139 0.000 0.963 361 Q CA 0.902 56.661 55.803 -0.073 0.000 0.894 361 Q CB 0.338 29.049 28.738 -0.044 0.000 0.965 361 Q HN 0.178 nan 8.270 nan 0.000 0.475 362 A N 0.185 122.870 122.820 -0.225 0.000 2.108 362 A HA -0.083 4.247 4.320 0.017 0.000 0.206 362 A C 1.905 179.274 177.584 -0.358 0.000 1.212 362 A CA 0.112 51.869 52.037 -0.466 0.000 0.843 362 A CB -0.041 18.504 19.000 -0.759 0.000 0.902 362 A HN 0.386 nan 8.150 nan 0.000 0.477 363 Q N 0.223 119.905 119.800 -0.198 0.000 2.077 363 Q HA -0.195 4.155 4.340 0.017 0.000 0.206 363 Q C 2.065 178.023 176.000 -0.069 0.000 0.989 363 Q CA 1.926 57.660 55.803 -0.115 0.000 0.853 363 Q CB -0.757 27.942 28.738 -0.065 0.000 0.907 363 Q HN 0.453 nan 8.270 nan 0.000 0.418 364 A N 2.027 124.813 122.820 -0.057 0.000 1.859 364 A HA -0.173 4.157 4.320 0.017 0.000 0.217 364 A C 2.556 180.149 177.584 0.015 0.000 1.198 364 A CA 2.476 54.502 52.037 -0.017 0.000 0.629 364 A CB -1.332 17.660 19.000 -0.013 0.000 0.830 364 A HN 0.615 nan 8.150 nan 0.000 0.446 365 A N -0.579 122.253 122.820 0.020 0.000 1.940 365 A HA -0.097 4.234 4.320 0.017 0.000 0.219 365 A C 2.201 179.944 177.584 0.265 0.000 1.176 365 A CA 1.648 53.777 52.037 0.153 0.000 0.631 365 A CB -0.653 18.474 19.000 0.211 0.000 0.814 365 A HN 0.509 nan 8.150 nan 0.000 0.446 366 L N -1.380 119.932 121.223 0.150 0.000 2.083 366 L HA -0.233 4.118 4.340 0.017 0.000 0.209 366 L C 2.866 179.813 176.870 0.128 0.000 1.083 366 L CA 1.716 56.676 54.840 0.200 0.000 0.752 366 L CB -0.439 41.651 42.059 0.052 0.000 0.899 366 L HN 0.452 nan 8.230 nan 0.000 0.433 367 Q N 0.285 120.124 119.800 0.066 0.000 2.084 367 Q HA -0.217 4.133 4.340 0.017 0.000 0.202 367 Q C 2.244 178.265 176.000 0.035 0.000 0.978 367 Q CA 1.564 57.393 55.803 0.043 0.000 0.844 367 Q CB -0.115 28.637 28.738 0.023 0.000 0.898 367 Q HN 0.213 nan 8.270 nan 0.000 0.426 368 R N -0.628 119.895 120.500 0.037 0.000 2.083 368 R HA -0.165 4.186 4.340 0.017 0.000 0.237 368 R C 2.131 178.415 176.300 -0.027 0.000 1.137 368 R CA 1.512 57.616 56.100 0.008 0.000 0.951 368 R CB -0.452 29.856 30.300 0.013 0.000 0.851 368 R HN 0.382 nan 8.270 nan 0.000 0.434 369 L N 0.795 121.995 121.223 -0.038 0.000 2.046 369 L HA -0.141 4.210 4.340 0.017 0.000 0.208 369 L C 2.052 178.893 176.870 -0.049 0.000 1.077 369 L CA 1.464 56.231 54.840 -0.121 0.000 0.747 369 L CB -0.536 41.404 42.059 -0.197 0.000 0.896 369 L HN 0.240 nan 8.230 nan 0.000 0.432 370 L N -0.255 120.974 121.223 0.010 0.000 1.989 370 L HA -0.258 4.092 4.340 0.017 0.000 0.211 370 L C 2.529 179.408 176.870 0.014 0.000 1.071 370 L CA 2.018 56.872 54.840 0.024 0.000 0.749 370 L CB -0.578 41.506 42.059 0.041 0.000 0.890 370 L HN 0.252 nan 8.230 nan 0.000 0.431 371 K N -0.909 119.495 120.400 0.007 0.000 2.057 371 K HA -0.236 4.095 4.320 0.017 0.000 0.207 371 K C 2.136 178.732 176.600 -0.008 0.000 1.049 371 K CA 1.432 57.721 56.287 0.003 0.000 0.931 371 K CB -0.228 32.271 32.500 -0.000 0.000 0.714 371 K HN 0.049 nan 8.250 nan 0.000 0.440 372 K N 1.393 121.775 120.400 -0.030 0.000 2.001 372 K HA -0.162 4.168 4.320 0.017 0.000 0.214 372 K C 1.849 178.426 176.600 -0.038 0.000 1.050 372 K CA 1.644 57.901 56.287 -0.051 0.000 0.934 372 K CB -0.620 31.819 32.500 -0.103 0.000 0.718 372 K HN -0.050 nan 8.250 nan 0.000 0.443 373 V N 1.207 121.104 119.914 -0.027 0.000 2.295 373 V HA -0.237 3.893 4.120 0.017 0.000 0.246 373 V C 2.445 178.596 176.094 0.094 0.000 1.049 373 V CA 2.290 64.617 62.300 0.046 0.000 1.024 373 V CB -0.633 31.238 31.823 0.079 0.000 0.648 373 V HN 0.554 nan 8.190 nan 0.000 0.447 374 E N 0.476 120.714 120.200 0.064 0.000 2.097 374 E HA -0.277 4.083 4.350 0.017 0.000 0.196 374 E C 1.794 178.419 176.600 0.042 0.000 1.000 374 E CA 1.756 58.194 56.400 0.064 0.000 0.804 374 E CB -0.088 29.636 29.700 0.041 0.000 0.740 374 E HN 0.600 nan 8.360 nan 0.000 0.454 375 N N -0.421 118.287 118.700 0.014 0.000 2.353 375 N HA -0.038 4.713 4.740 0.017 0.000 0.185 375 N C -0.196 175.278 175.510 -0.060 0.000 1.098 375 N CA 0.232 53.273 53.050 -0.016 0.000 0.872 375 N CB 0.029 38.504 38.487 -0.020 0.000 0.970 375 N HN 0.240 nan 8.380 nan 0.000 0.467 376 H N 0.149 119.099 119.070 -0.200 0.000 2.652 376 H HA 0.292 4.859 4.556 0.018 0.000 0.349 376 H C -0.653 174.398 175.328 -0.461 0.000 1.099 376 H CA -0.120 55.699 56.048 -0.383 0.000 1.417 376 H CB 0.544 29.949 29.762 -0.595 0.000 1.457 376 H HN -0.163 nan 8.280 nan 0.000 0.568 377 L N 6.204 126.879 121.223 -0.913 0.000 2.276 377 L HA 0.254 4.604 4.340 0.017 0.000 0.286 377 L C -0.980 175.552 176.870 -0.564 0.000 1.024 377 L CA 0.005 54.523 54.840 -0.536 0.000 0.826 377 L CB 0.154 42.025 42.059 -0.312 0.000 1.211 377 L HN 0.534 nan 8.230 nan 0.000 0.422 378 F N 1.372 121.303 119.950 -0.032 0.000 2.399 378 F HA 0.330 4.867 4.527 0.017 0.000 0.342 378 F C 0.713 176.502 175.800 -0.019 0.000 1.106 378 F CA -0.560 57.466 58.000 0.044 0.000 1.196 378 F CB 0.607 39.636 39.000 0.048 0.000 1.163 378 F HN 0.419 nan 8.300 nan 0.000 0.547 379 E N 3.920 124.220 120.200 0.167 0.000 2.092 379 E HA 0.444 4.804 4.350 0.017 0.000 0.271 379 E C -1.133 175.520 176.600 0.087 0.000 0.919 379 E CA -0.334 56.120 56.400 0.090 0.000 0.760 379 E CB 1.080 30.812 29.700 0.054 0.000 1.106 379 E HN 0.462 nan 8.360 nan 0.000 0.408 380 L N 3.588 124.849 121.223 0.064 0.000 2.366 380 L HA 0.386 4.736 4.340 0.017 0.000 0.266 380 L C -0.304 176.616 176.870 0.085 0.000 1.010 380 L CA -0.937 53.931 54.840 0.047 0.000 0.879 380 L CB 0.423 42.450 42.059 -0.052 0.000 1.228 380 L HN 0.533 nan 8.230 nan 0.000 0.439 381 N N 3.002 121.741 118.700 0.066 0.000 2.708 381 N HA -0.180 4.570 4.740 0.017 0.000 0.255 381 N C 1.004 176.548 175.510 0.058 0.000 1.046 381 N CA 1.213 54.299 53.050 0.060 0.000 0.715 381 N CB -0.626 37.901 38.487 0.068 0.000 0.895 381 N HN 1.096 nan 8.380 nan 0.000 0.545 382 G N -0.502 108.327 108.800 0.049 0.000 2.179 382 G HA2 -0.348 3.623 3.960 0.017 0.000 0.257 382 G HA3 -0.348 3.623 3.960 0.017 0.000 0.257 382 G C 0.046 174.977 174.900 0.051 0.000 1.010 382 G CA 0.783 45.907 45.100 0.040 0.000 0.736 382 G HN 0.635 nan 8.290 nan 0.000 0.513 383 R N -0.499 120.045 120.500 0.073 0.000 2.673 383 R HA 0.598 4.948 4.340 0.017 0.000 0.281 383 R C -0.629 175.733 176.300 0.102 0.000 0.991 383 R CA -0.402 55.758 56.100 0.100 0.000 0.896 383 R CB 1.929 32.326 30.300 0.162 0.000 1.201 383 R HN 0.191 nan 8.270 nan 0.000 0.457 384 S N 0.729 116.485 115.700 0.094 0.000 2.585 384 S HA 0.798 5.279 4.470 0.017 0.000 0.277 384 S C -0.878 173.791 174.600 0.115 0.000 1.241 384 S CA -0.303 57.945 58.200 0.080 0.000 1.041 384 S CB 1.298 64.523 63.200 0.041 0.000 0.987 384 S HN 0.673 nan 8.310 nan 0.000 0.512 385 A N 3.269 126.163 122.820 0.123 0.000 2.572 385 A HA 0.725 5.055 4.320 0.017 0.000 0.295 385 A C -1.451 176.291 177.584 0.263 0.000 1.072 385 A CA -0.742 51.376 52.037 0.134 0.000 0.691 385 A CB 1.520 20.484 19.000 -0.060 0.000 1.291 385 A HN 0.746 nan 8.150 nan 0.000 0.404 386 Q N -0.251 119.680 119.800 0.218 0.000 2.375 386 Q HA 0.708 5.058 4.340 0.017 0.000 0.271 386 Q C -0.664 175.466 176.000 0.218 0.000 1.074 386 Q CA -0.733 55.238 55.803 0.280 0.000 0.808 386 Q CB 2.592 31.420 28.738 0.151 0.000 1.327 386 Q HN 1.130 nan 8.270 nan 0.000 0.441 387 A N 0.974 123.977 122.820 0.305 0.000 2.532 387 A HA 0.929 5.259 4.320 0.017 0.000 0.290 387 A C -0.706 176.972 177.584 0.157 0.000 1.143 387 A CA -0.522 51.595 52.037 0.135 0.000 0.728 387 A CB 1.999 20.957 19.000 -0.070 0.000 1.317 387 A HN 0.711 nan 8.150 nan 0.000 0.414 388 T N -1.408 113.201 114.554 0.092 0.000 2.883 388 T HA 0.755 5.115 4.350 0.017 0.000 0.296 388 T C -0.805 173.934 174.700 0.065 0.000 1.117 388 T CA -0.648 61.502 62.100 0.082 0.000 1.006 388 T CB 0.864 69.775 68.868 0.071 0.000 1.191 388 T HN 0.645 nan 8.240 nan 0.000 0.508 389 L N 0.710 121.970 121.223 0.062 0.000 2.319 389 L HA 0.777 5.127 4.340 0.017 0.000 0.267 389 L C -0.049 176.876 176.870 0.092 0.000 1.011 389 L CA -1.078 53.803 54.840 0.069 0.000 0.818 389 L CB 2.319 44.401 42.059 0.038 0.000 1.316 389 L HN 0.675 nan 8.230 nan 0.000 0.432 390 S N 1.767 117.550 115.700 0.138 0.000 2.552 390 S HA 0.679 5.160 4.470 0.017 0.000 0.314 390 S C -0.613 174.104 174.600 0.195 0.000 1.099 390 S CA -0.396 57.895 58.200 0.152 0.000 1.070 390 S CB 0.893 64.179 63.200 0.144 0.000 0.998 390 S HN 0.331 nan 8.310 nan 0.000 0.474 391 I N 2.689 123.350 120.570 0.153 0.000 2.436 391 I HA 0.492 4.672 4.170 0.017 0.000 0.289 391 I C 0.643 176.849 176.117 0.148 0.000 1.010 391 I CA -0.724 60.668 61.300 0.154 0.000 1.098 391 I CB 1.891 39.967 38.000 0.127 0.000 1.266 391 I HN 0.655 nan 8.210 nan 0.000 0.434 392 G N 5.437 114.345 108.800 0.180 0.000 2.348 392 G HA2 0.602 4.572 3.960 0.017 0.000 0.312 392 G HA3 0.602 4.572 3.960 0.017 0.000 0.312 392 G C -0.785 174.184 174.900 0.115 0.000 1.126 392 G CA -0.332 44.846 45.100 0.131 0.000 0.865 392 G HN 0.347 nan 8.290 nan 0.000 0.474 393 V N 1.031 120.990 119.914 0.074 0.000 2.487 393 V HA 0.770 4.900 4.120 0.017 0.000 0.298 393 V C 0.183 176.305 176.094 0.046 0.000 1.028 393 V CA -0.813 61.524 62.300 0.061 0.000 0.860 393 V CB 1.179 33.020 31.823 0.030 0.000 0.991 393 V HN 1.119 nan 8.190 nan 0.000 0.427 394 A N 3.320 126.174 122.820 0.057 0.000 2.374 394 A HA 0.884 5.215 4.320 0.017 0.000 0.305 394 A C 0.126 177.737 177.584 0.046 0.000 1.053 394 A CA -0.176 51.888 52.037 0.044 0.000 0.726 394 A CB 1.567 20.594 19.000 0.045 0.000 1.229 394 A HN 1.073 nan 8.150 nan 0.000 0.431 395 G N 0.616 109.433 108.800 0.029 0.000 2.448 395 G HA2 0.554 4.524 3.960 0.017 0.000 0.285 395 G HA3 0.554 4.524 3.960 0.017 0.000 0.285 395 G C -0.671 174.244 174.900 0.025 0.000 1.176 395 G CA -0.459 44.657 45.100 0.026 0.000 0.852 395 G HN 0.701 nan 8.290 nan 0.000 0.530 396 L N 1.102 122.340 121.223 0.025 0.000 2.346 396 L HA 0.606 4.957 4.340 0.017 0.000 0.276 396 L C -0.428 176.449 176.870 0.011 0.000 1.006 396 L CA -0.611 54.240 54.840 0.018 0.000 0.817 396 L CB 2.186 44.255 42.059 0.017 0.000 1.272 396 L HN 0.951 nan 8.230 nan 0.000 0.421 397 D N -0.948 119.457 120.400 0.007 0.000 2.779 397 D HA 0.109 4.759 4.640 0.017 0.000 0.331 397 D C 0.128 176.429 176.300 0.002 0.000 1.331 397 D CA -0.569 53.434 54.000 0.004 0.000 0.866 397 D CB 0.703 41.505 40.800 0.004 0.000 1.409 397 D HN 0.502 nan 8.370 nan 0.000 0.486 398 E N 0.119 120.319 120.200 0.001 0.000 2.106 398 E HA -0.129 4.231 4.350 0.017 0.000 0.192 398 E C 1.066 177.665 176.600 -0.000 0.000 0.984 398 E CA 0.715 57.114 56.400 -0.001 0.000 0.806 398 E CB -0.295 29.404 29.700 -0.001 0.000 0.750 398 E HN 0.338 nan 8.360 nan 0.000 0.458 399 K N 1.113 121.513 120.400 0.001 0.000 2.555 399 K HA 0.056 4.386 4.320 0.017 0.000 0.193 399 K C 0.020 176.621 176.600 0.002 0.000 1.032 399 K CA 0.329 56.617 56.287 0.001 0.000 1.004 399 K CB -0.038 32.463 32.500 0.001 0.000 0.804 399 K HN 0.005 nan 8.250 nan 0.000 0.496 400 T N 1.134 115.690 114.554 0.002 0.000 2.867 400 T HA 0.099 4.460 4.350 0.017 0.000 0.297 400 T C 1.181 175.883 174.700 0.003 0.000 0.989 400 T CA -0.137 61.966 62.100 0.004 0.000 1.159 400 T CB 1.358 70.229 68.868 0.004 0.000 0.928 400 T HN 0.261 nan 8.240 nan 0.000 0.538 401 A N 4.796 127.619 122.820 0.004 0.000 1.862 401 A HA 0.263 4.594 4.320 0.017 0.000 0.211 401 A C 0.877 178.463 177.584 0.004 0.000 1.220 401 A CA 0.791 52.830 52.037 0.003 0.000 0.616 401 A CB 0.211 19.213 19.000 0.003 0.000 0.878 401 A HN 0.662 nan 8.150 nan 0.000 0.453 402 K N -1.758 118.646 120.400 0.007 0.000 2.427 402 K HA 0.592 4.922 4.320 0.017 0.000 0.252 402 K C 0.534 177.143 176.600 0.015 0.000 0.931 402 K CA 0.107 56.400 56.287 0.010 0.000 0.793 402 K CB 2.051 34.558 32.500 0.011 0.000 1.211 402 K HN 0.166 nan 8.250 nan 0.000 0.426 403 A N 1.721 124.551 122.820 0.016 0.000 1.940 403 A HA -0.216 4.114 4.320 0.017 0.000 0.219 403 A C 1.923 179.531 177.584 0.039 0.000 1.176 403 A CA 1.655 53.706 52.037 0.023 0.000 0.631 403 A CB -0.326 18.685 19.000 0.017 0.000 0.814 403 A HN 0.736 nan 8.150 nan 0.000 0.446 404 Q N 0.301 120.125 119.800 0.040 0.000 2.170 404 Q HA -0.160 4.191 4.340 0.017 0.000 0.203 404 Q C 1.230 177.257 176.000 0.045 0.000 0.976 404 Q CA 1.905 57.740 55.803 0.054 0.000 0.858 404 Q CB -0.379 28.387 28.738 0.047 0.000 0.907 404 Q HN 0.630 nan 8.270 nan 0.000 0.433 405 D N -1.032 119.385 120.400 0.029 0.000 2.123 405 D HA -0.132 4.518 4.640 0.017 0.000 0.196 405 D C 1.786 178.100 176.300 0.024 0.000 0.992 405 D CA 1.330 55.342 54.000 0.019 0.000 0.833 405 D CB -0.103 40.704 40.800 0.012 0.000 0.954 405 D HN 0.174 nan 8.370 nan 0.000 0.455 406 V N 0.988 120.922 119.914 0.033 0.000 2.343 406 V HA -0.225 3.905 4.120 0.017 0.000 0.247 406 V C 2.425 178.553 176.094 0.057 0.000 1.051 406 V CA 1.143 63.468 62.300 0.041 0.000 1.036 406 V CB -0.312 31.538 31.823 0.045 0.000 0.654 406 V HN 0.207 nan 8.190 nan 0.000 0.451 407 M N 0.144 119.789 119.600 0.076 0.000 2.175 407 M HA -0.079 4.411 4.480 0.017 0.000 0.264 407 M C 2.007 178.343 176.300 0.059 0.000 1.063 407 M CA 1.379 56.739 55.300 0.100 0.000 1.119 407 M CB -1.491 31.203 32.600 0.157 0.000 1.377 407 M HN 0.387 nan 8.290 nan 0.000 0.415 408 N N 0.417 119.140 118.700 0.039 0.000 2.244 408 N HA -0.086 4.664 4.740 0.017 0.000 0.183 408 N C 1.801 177.288 175.510 -0.039 0.000 1.016 408 N CA 1.040 54.084 53.050 -0.009 0.000 0.866 408 N CB -0.227 38.251 38.487 -0.015 0.000 0.980 408 N HN 0.393 nan 8.380 nan 0.000 0.430 409 R N 0.518 121.008 120.500 -0.016 0.000 2.055 409 R HA 0.156 4.506 4.340 0.017 0.000 0.226 409 R C 2.262 178.549 176.300 -0.022 0.000 1.135 409 R CA 1.177 57.267 56.100 -0.017 0.000 0.959 409 R CB -0.404 29.896 30.300 0.001 0.000 0.854 409 R HN 0.135 nan 8.270 nan 0.000 0.431 410 A N 0.595 123.410 122.820 -0.009 0.000 1.883 410 A HA -0.268 4.063 4.320 0.017 0.000 0.217 410 A C 1.956 179.453 177.584 -0.145 0.000 1.186 410 A CA 1.849 53.885 52.037 -0.001 0.000 0.624 410 A CB -0.983 18.065 19.000 0.080 0.000 0.822 410 A HN 0.515 nan 8.150 nan 0.000 0.444 411 H N -0.960 117.781 119.070 -0.548 0.000 2.265 411 H HA -0.184 4.383 4.556 0.018 0.000 0.295 411 H C 2.433 177.502 175.328 -0.432 0.000 1.084 411 H CA 1.751 57.181 56.048 -1.028 0.000 1.261 411 H CB -0.071 29.224 29.762 -0.778 0.000 1.360 411 H HN 0.438 nan 8.280 nan 0.000 0.487 412 R N -0.165 120.267 120.500 -0.114 0.000 2.105 412 R HA -0.148 4.203 4.340 0.017 0.000 0.239 412 R C 2.330 178.617 176.300 -0.021 0.000 1.135 412 R CA 1.708 57.749 56.100 -0.099 0.000 0.967 412 R CB -0.443 29.796 30.300 -0.102 0.000 0.861 412 R HN 0.418 nan 8.270 nan 0.000 0.442 413 C N -0.501 118.795 119.300 -0.006 0.000 2.464 413 C HA 0.143 4.613 4.460 0.017 0.000 0.278 413 C C 2.725 177.761 174.990 0.077 0.000 1.375 413 C CA 0.502 59.537 59.018 0.029 0.000 1.761 413 C CB -0.523 27.235 27.740 0.030 0.000 1.944 413 C HN 0.668 nan 8.230 nan 0.000 0.509 414 A N 0.520 123.413 122.820 0.122 0.000 2.014 414 A HA -0.129 4.201 4.320 0.017 0.000 0.218 414 A C 1.673 179.417 177.584 0.266 0.000 1.163 414 A CA 1.721 53.927 52.037 0.283 0.000 0.652 414 A CB -0.382 18.910 19.000 0.485 0.000 0.808 414 A HN 0.494 nan 8.150 nan 0.000 0.449 415 D N -0.369 120.135 120.400 0.174 0.000 2.194 415 D HA -0.061 4.590 4.640 0.017 0.000 0.204 415 D C 1.456 177.764 176.300 0.013 0.000 0.964 415 D CA 1.173 55.210 54.000 0.061 0.000 0.846 415 D CB -0.244 40.603 40.800 0.079 0.000 0.962 415 D HN 0.424 nan 8.370 nan 0.000 0.490 416 D N 0.211 120.628 120.400 0.028 0.000 2.117 416 D HA -0.039 4.612 4.640 0.017 0.000 0.198 416 D C 1.976 178.289 176.300 0.021 0.000 0.982 416 D CA 1.357 55.366 54.000 0.016 0.000 0.828 416 D CB -0.015 40.794 40.800 0.016 0.000 0.967 416 D HN 0.066 nan 8.370 nan 0.000 0.464 417 A N 0.554 123.400 122.820 0.043 0.000 1.883 417 A HA -0.039 4.291 4.320 0.017 0.000 0.217 417 A C 2.287 179.889 177.584 0.030 0.000 1.186 417 A CA 2.215 54.282 52.037 0.049 0.000 0.624 417 A CB -1.036 18.014 19.000 0.084 0.000 0.822 417 A HN 0.284 nan 8.150 nan 0.000 0.444 418 A N -1.110 121.713 122.820 0.004 0.000 2.172 418 A HA -0.029 4.301 4.320 0.017 0.000 0.216 418 A C 2.112 179.672 177.584 -0.039 0.000 1.154 418 A CA 1.205 53.211 52.037 -0.051 0.000 0.701 418 A CB -0.391 18.470 19.000 -0.232 0.000 0.789 418 A HN 0.540 nan 8.150 nan 0.000 0.465 419 R N -0.626 119.862 120.500 -0.020 0.000 2.161 419 R HA 0.039 4.389 4.340 0.017 0.000 0.213 419 R C 1.665 177.965 176.300 0.001 0.000 1.055 419 R CA 1.035 57.129 56.100 -0.010 0.000 0.996 419 R CB -0.021 30.275 30.300 -0.007 0.000 0.901 419 R HN 0.458 nan 8.270 nan 0.000 0.456 420 K N -0.466 119.938 120.400 0.008 0.000 2.228 420 K HA 0.099 4.429 4.320 0.017 0.000 0.202 420 K C 0.417 177.026 176.600 0.015 0.000 1.051 420 K CA 0.585 56.879 56.287 0.013 0.000 0.960 420 K CB 0.440 32.950 32.500 0.017 0.000 0.743 420 K HN 0.251 nan 8.250 nan 0.000 0.458 421 G N 0.542 109.353 108.800 0.017 0.000 2.879 421 G HA2 0.209 4.179 3.960 0.017 0.000 0.686 421 G HA3 0.209 4.179 3.960 0.017 0.000 0.686 421 G C 0.154 175.071 174.900 0.028 0.000 1.115 421 G CA -0.532 44.581 45.100 0.022 0.000 0.770 421 G HN 0.586 nan 8.290 nan 0.000 0.601 422 G N 0.241 109.061 108.800 0.034 0.000 2.782 422 G HA2 0.255 4.226 3.960 0.017 0.000 0.228 422 G HA3 0.255 4.226 3.960 0.017 0.000 0.228 422 G C 0.493 175.419 174.900 0.044 0.000 1.372 422 G CA 0.358 45.481 45.100 0.039 0.000 0.862 422 G HN 2.209 nan 8.290 nan 0.000 0.547 423 S N 1.560 117.287 115.700 0.045 0.000 2.575 423 S HA 0.403 4.883 4.470 0.017 0.000 0.295 423 S C 0.239 174.866 174.600 0.045 0.000 1.267 423 S CA 0.381 58.610 58.200 0.048 0.000 1.074 423 S CB 0.726 63.952 63.200 0.043 0.000 0.829 423 S HN 0.660 nan 8.310 nan 0.000 0.497 424 Q N 1.785 121.617 119.800 0.054 0.000 2.340 424 Q HA 0.549 4.899 4.340 0.017 0.000 0.276 424 Q C -1.042 174.996 176.000 0.064 0.000 1.048 424 Q CA -0.376 55.458 55.803 0.053 0.000 0.832 424 Q CB 2.381 31.150 28.738 0.050 0.000 1.373 424 Q HN 0.615 nan 8.270 nan 0.000 0.409 425 I N 1.130 121.733 120.570 0.055 0.000 2.569 425 I HA 0.438 4.619 4.170 0.017 0.000 0.290 425 I C -0.635 175.511 176.117 0.049 0.000 1.088 425 I CA -0.588 60.748 61.300 0.060 0.000 1.047 425 I CB 2.526 40.557 38.000 0.052 0.000 1.237 425 I HN 0.242 nan 8.210 nan 0.000 0.421 426 K N 6.205 126.637 120.400 0.054 0.000 2.426 426 K HA 0.507 4.837 4.320 0.017 0.000 0.254 426 K C -1.015 175.607 176.600 0.036 0.000 0.936 426 K CA -0.601 55.710 56.287 0.040 0.000 0.801 426 K CB 1.798 34.322 32.500 0.040 0.000 1.139 426 K HN 0.549 nan 8.250 nan 0.000 0.424 427 Q N 0.000 119.814 119.800 0.023 0.000 2.315 427 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 427 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 427 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 427 Q HN 0.000 nan 8.270 nan 0.000 0.481