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 1qu7_1_B DATA FIRST_RESID 300 DATA SEQUENCE ASLEQTAASM EQLTATVKQN AENARQASHL ALSASETAQR GGKVVDNVVQ DATA SEQUENCE TMRDISTSSQ KIADIISVID GIAFQTNILA LNAAVEAARA GEQGRGFAVV DATA SEQUENCE AGEVRNLAQR SAQAAREIKS LIEDSVGKVD VGSTLVESAG ETMAEIVSAV DATA SEQUENCE TRVTDIMGEI ASASDEQSRG IDQVGLAVAE MDRVTQQNAA LVEQSAAAAA DATA SEQUENCE ALEEQASRLT EAVAVFRIQQ Q 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 300 A HA 0.000 nan 4.320 nan 0.000 0.244 300 A C 0.000 177.584 177.584 0.000 0.000 1.274 300 A CA 0.000 52.037 52.037 0.000 0.000 0.836 300 A CB 0.000 19.000 19.000 0.000 0.000 0.831 301 S N -0.335 115.365 115.700 0.000 0.000 2.395 301 S HA -0.040 4.430 4.470 0.000 0.000 0.225 301 S C 1.892 176.492 174.600 0.000 0.000 1.027 301 S CA 1.618 59.818 58.200 0.000 0.000 0.965 301 S CB -0.316 62.884 63.200 0.000 0.000 0.812 301 S HN 0.950 nan 8.310 nan 0.000 0.482 302 L N 1.849 123.072 121.223 -0.000 0.000 2.275 302 L HA 0.072 4.412 4.340 0.000 0.000 0.215 302 L C 2.046 178.916 176.870 -0.000 0.000 1.119 302 L CA 1.729 56.569 54.840 -0.000 0.000 0.790 302 L CB -0.634 41.425 42.059 -0.000 0.000 0.919 302 L HN 0.210 nan 8.230 nan 0.000 0.443 303 E N -0.625 119.575 120.200 0.000 0.000 2.033 303 E HA -0.185 4.165 4.350 0.000 0.000 0.189 303 E C 1.938 178.538 176.600 0.000 0.000 0.979 303 E CA 0.786 57.187 56.400 0.000 0.000 0.802 303 E CB -0.558 29.142 29.700 0.000 0.000 0.763 303 E HN 0.513 nan 8.360 nan 0.000 0.449 304 Q N 1.127 120.927 119.800 0.000 0.000 2.077 304 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 304 Q C 2.191 178.191 176.000 0.000 0.000 0.989 304 Q CA 2.695 58.498 55.803 0.000 0.000 0.853 304 Q CB -0.560 28.178 28.738 0.000 0.000 0.907 304 Q HN 0.421 nan 8.270 nan 0.000 0.418 305 T N -1.680 112.874 114.554 0.000 0.000 2.777 305 T HA 0.041 4.391 4.350 0.000 0.000 0.266 305 T C 1.954 176.654 174.700 0.000 0.000 1.040 305 T CA 1.662 63.762 62.100 0.000 0.000 1.141 305 T CB -0.587 68.281 68.868 0.000 0.000 0.868 305 T HN 0.317 nan 8.240 nan 0.000 0.444 306 A N 1.480 124.300 122.820 0.000 0.000 2.070 306 A HA 0.406 4.726 4.320 0.000 0.000 0.220 306 A C 2.688 180.272 177.584 0.000 0.000 1.159 306 A CA 1.606 53.644 52.037 0.000 0.000 0.656 306 A CB -1.162 17.838 19.000 -0.000 0.000 0.800 306 A HN 0.769 nan 8.150 nan 0.000 0.453 307 A N -0.558 122.262 122.820 0.000 0.000 1.855 307 A HA 0.012 4.333 4.320 0.000 0.000 0.213 307 A C 2.416 180.000 177.584 0.000 0.000 1.195 307 A CA 1.746 53.784 52.037 0.000 0.000 0.610 307 A CB -0.841 18.159 19.000 0.000 0.000 0.837 307 A HN 0.432 nan 8.150 nan 0.000 0.444 308 S N -0.232 115.468 115.700 0.000 0.000 2.382 308 S HA -0.173 4.297 4.470 0.000 0.000 0.228 308 S C 2.024 176.624 174.600 0.000 0.000 1.027 308 S CA 1.494 59.694 58.200 0.000 0.000 0.991 308 S CB -0.387 62.813 63.200 0.000 0.000 0.823 308 S HN 0.436 nan 8.310 nan 0.000 0.469 309 M N 1.364 120.965 119.600 0.000 0.000 2.800 309 M HA -0.184 4.296 4.480 0.000 0.000 0.271 309 M C 2.160 178.460 176.300 0.000 0.000 1.059 309 M CA 1.825 57.126 55.300 0.000 0.000 1.071 309 M CB -1.448 31.152 32.600 0.000 0.000 1.227 309 M HN 0.160 nan 8.290 nan 0.000 0.505 310 E N 0.121 120.322 120.200 0.000 0.000 2.204 310 E HA -0.182 4.168 4.350 0.000 0.000 0.195 310 E C 1.814 178.414 176.600 0.000 0.000 0.990 310 E CA 0.835 57.235 56.400 0.000 0.000 0.821 310 E CB -0.466 29.234 29.700 0.000 0.000 0.750 310 E HN 0.420 nan 8.360 nan 0.000 0.477 311 Q N 0.432 120.232 119.800 0.000 0.000 2.135 311 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 311 Q C 1.854 177.854 176.000 0.001 0.000 0.981 311 Q CA 1.214 57.017 55.803 0.001 0.000 0.856 311 Q CB -0.248 28.490 28.738 0.001 0.000 0.902 311 Q HN 0.317 nan 8.270 nan 0.000 0.425 312 L N 0.742 121.965 121.223 0.001 0.000 2.044 312 L HA -0.080 4.260 4.340 0.000 0.000 0.205 312 L C 2.462 179.333 176.870 0.001 0.000 1.075 312 L CA 2.065 56.906 54.840 0.001 0.000 0.747 312 L CB -1.015 41.044 42.059 0.001 0.000 0.903 312 L HN 0.149 nan 8.230 nan 0.000 0.435 313 T N -0.458 114.096 114.554 0.001 0.000 2.897 313 T HA -0.200 4.150 4.350 0.000 0.000 0.271 313 T C 1.805 176.505 174.700 0.001 0.000 1.084 313 T CA 1.061 63.162 62.100 0.000 0.000 1.123 313 T CB -0.310 68.558 68.868 0.000 0.000 0.865 313 T HN 0.444 nan 8.240 nan 0.000 0.496 314 A N 2.053 124.873 122.820 0.001 0.000 1.823 314 A HA -0.072 4.249 4.320 0.000 0.000 0.214 314 A C 2.671 180.255 177.584 0.001 0.000 1.225 314 A CA 2.193 54.231 52.037 0.001 0.000 0.604 314 A CB -1.571 17.429 19.000 0.001 0.000 0.878 314 A HN 0.564 nan 8.150 nan 0.000 0.450 315 T N -1.968 112.587 114.554 0.001 0.000 2.570 315 T HA -0.227 4.123 4.350 0.000 0.000 0.266 315 T C 1.633 176.334 174.700 0.002 0.000 1.071 315 T CA 2.042 64.143 62.100 0.002 0.000 1.172 315 T CB -1.338 67.531 68.868 0.002 0.000 0.864 315 T HN 0.388 nan 8.240 nan 0.000 0.421 316 V N 1.977 121.891 119.914 0.002 0.000 3.244 316 V HA -0.127 3.994 4.120 0.000 0.000 0.273 316 V C 2.487 178.582 176.094 0.002 0.000 1.180 316 V CA 2.280 64.581 62.300 0.002 0.000 1.182 316 V CB -0.869 30.955 31.823 0.001 0.000 0.796 316 V HN 0.708 nan 8.190 nan 0.000 0.543 317 K N -0.332 120.069 120.400 0.001 0.000 2.172 317 K HA -0.101 4.219 4.320 0.000 0.000 0.203 317 K C 2.135 178.736 176.600 0.002 0.000 1.040 317 K CA 0.969 57.257 56.287 0.001 0.000 0.974 317 K CB 0.027 32.527 32.500 0.001 0.000 0.857 317 K HN 0.638 nan 8.250 nan 0.000 0.464 318 Q N 0.671 120.473 119.800 0.002 0.000 1.969 318 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 318 Q C 1.544 177.546 176.000 0.004 0.000 0.978 318 Q CA 1.987 57.792 55.803 0.003 0.000 0.830 318 Q CB -0.982 27.758 28.738 0.003 0.000 0.896 318 Q HN 0.289 nan 8.270 nan 0.000 0.431 319 N N -0.250 118.453 118.700 0.004 0.000 2.586 319 N HA -0.172 4.568 4.740 0.000 0.000 0.191 319 N C 1.056 176.569 175.510 0.005 0.000 1.085 319 N CA 0.582 53.635 53.050 0.004 0.000 0.921 319 N CB -0.044 38.445 38.487 0.003 0.000 0.954 319 N HN 0.510 nan 8.380 nan 0.000 0.448 320 A N 0.041 122.864 122.820 0.004 0.000 1.944 320 A HA 0.113 4.433 4.320 0.000 0.000 0.207 320 A C 1.827 179.415 177.584 0.006 0.000 1.265 320 A CA 0.387 52.427 52.037 0.004 0.000 0.712 320 A CB 0.163 19.165 19.000 0.003 0.000 0.915 320 A HN 0.152 nan 8.150 nan 0.000 0.470 321 E N 0.210 120.413 120.200 0.005 0.000 2.431 321 E HA -0.041 4.309 4.350 0.000 0.000 0.200 321 E C 1.453 178.059 176.600 0.010 0.000 0.995 321 E CA 0.124 56.528 56.400 0.007 0.000 0.915 321 E CB -0.296 29.406 29.700 0.003 0.000 0.930 321 E HN 0.648 nan 8.360 nan 0.000 0.496 322 N N 1.648 120.354 118.700 0.009 0.000 2.205 322 N HA -0.161 4.579 4.740 0.000 0.000 0.186 322 N C 1.498 177.017 175.510 0.015 0.000 1.015 322 N CA 1.441 54.498 53.050 0.011 0.000 0.862 322 N CB 0.179 38.671 38.487 0.009 0.000 0.986 322 N HN 0.078 nan 8.380 nan 0.000 0.429 323 A N 0.466 123.294 122.820 0.014 0.000 2.021 323 A HA 0.065 4.385 4.320 0.000 0.000 0.216 323 A C 2.211 179.809 177.584 0.022 0.000 1.163 323 A CA 0.516 52.563 52.037 0.016 0.000 0.676 323 A CB -0.335 18.671 19.000 0.011 0.000 0.818 323 A HN 0.247 nan 8.150 nan 0.000 0.453 324 R N 0.390 120.902 120.500 0.021 0.000 2.148 324 R HA -0.116 4.224 4.340 0.000 0.000 0.227 324 R C 2.208 178.535 176.300 0.045 0.000 1.103 324 R CA 1.726 57.842 56.100 0.026 0.000 0.983 324 R CB -0.530 29.780 30.300 0.016 0.000 0.874 324 R HN 0.682 nan 8.270 nan 0.000 0.451 325 Q N -0.055 119.772 119.800 0.044 0.000 2.046 325 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 325 Q C 1.725 177.779 176.000 0.089 0.000 0.975 325 Q CA 1.957 57.802 55.803 0.070 0.000 0.836 325 Q CB -0.313 28.455 28.738 0.049 0.000 0.896 325 Q HN 0.322 nan 8.270 nan 0.000 0.428 326 A N 0.787 123.637 122.820 0.050 0.000 1.978 326 A HA -0.157 4.163 4.320 0.000 0.000 0.220 326 A C 2.261 179.866 177.584 0.034 0.000 1.170 326 A CA 1.884 53.941 52.037 0.033 0.000 0.636 326 A CB -0.857 18.154 19.000 0.019 0.000 0.810 326 A HN 0.512 nan 8.150 nan 0.000 0.448 327 S N -2.018 113.712 115.700 0.050 0.000 2.507 327 S HA -0.161 4.309 4.470 0.000 0.000 0.235 327 S C 1.714 176.364 174.600 0.082 0.000 0.988 327 S CA 1.537 59.767 58.200 0.050 0.000 0.944 327 S CB -0.378 62.850 63.200 0.047 0.000 0.762 327 S HN 0.837 nan 8.310 nan 0.000 0.526 328 H N -0.161 118.909 119.070 -0.000 0.000 2.460 328 H HA 0.336 4.892 4.556 0.000 0.000 0.297 328 H C 1.555 176.883 175.328 -0.000 0.000 1.023 328 H CA 0.798 56.846 56.048 -0.000 0.000 1.321 328 H CB -0.554 29.208 29.762 -0.000 0.000 1.455 328 H HN 0.320 nan 8.280 nan 0.000 0.539 329 L N 0.382 121.555 121.223 -0.083 0.000 2.450 329 L HA 0.060 4.400 4.340 0.000 0.000 0.224 329 L C 1.825 178.623 176.870 -0.121 0.000 1.149 329 L CA 1.481 56.248 54.840 -0.122 0.000 0.816 329 L CB -0.650 41.393 42.059 -0.027 0.000 0.932 329 L HN 0.447 nan 8.230 nan 0.000 0.449 330 A N -1.463 121.300 122.820 -0.094 0.000 1.909 330 A HA 0.043 4.363 4.320 0.000 0.000 0.209 330 A C 1.951 179.484 177.584 -0.086 0.000 1.247 330 A CA 0.678 52.676 52.037 -0.065 0.000 0.660 330 A CB -0.787 18.197 19.000 -0.026 0.000 0.910 330 A HN 0.296 nan 8.150 nan 0.000 0.465 331 L N 0.339 121.511 121.223 -0.085 0.000 2.129 331 L HA -0.137 4.203 4.340 0.000 0.000 0.212 331 L C 2.471 179.265 176.870 -0.126 0.000 1.087 331 L CA 2.498 57.299 54.840 -0.065 0.000 0.757 331 L CB -0.482 41.587 42.059 0.016 0.000 0.896 331 L HN 0.375 nan 8.230 nan 0.000 0.434 332 S N -1.201 114.337 115.700 -0.268 0.000 2.388 332 S HA 0.014 4.484 4.470 0.000 0.000 0.223 332 S C 2.044 176.565 174.600 -0.132 0.000 1.034 332 S CA 0.649 58.702 58.200 -0.245 0.000 0.963 332 S CB -0.315 62.642 63.200 -0.405 0.000 0.827 332 S HN 0.576 nan 8.310 nan 0.000 0.481 333 A N 0.329 123.079 122.820 -0.116 0.000 2.259 333 A HA 0.059 4.379 4.320 0.000 0.000 0.212 333 A C 2.084 179.638 177.584 -0.050 0.000 1.178 333 A CA 1.537 53.533 52.037 -0.069 0.000 0.734 333 A CB -0.660 18.306 19.000 -0.056 0.000 0.774 333 A HN 0.526 nan 8.150 nan 0.000 0.481 334 S N -1.637 114.031 115.700 -0.054 0.000 2.511 334 S HA 0.090 4.561 4.470 0.000 0.000 0.214 334 S C 1.526 176.109 174.600 -0.029 0.000 0.997 334 S CA 0.609 58.788 58.200 -0.035 0.000 0.908 334 S CB -0.044 63.139 63.200 -0.030 0.000 0.803 334 S HN 0.513 nan 8.310 nan 0.000 0.504 335 E N 1.050 121.228 120.200 -0.037 0.000 2.060 335 E HA -0.010 4.340 4.350 0.000 0.000 0.189 335 E C 2.178 178.767 176.600 -0.020 0.000 0.974 335 E CA 1.660 58.045 56.400 -0.025 0.000 0.808 335 E CB -0.405 29.279 29.700 -0.026 0.000 0.768 335 E HN 0.648 nan 8.360 nan 0.000 0.453 336 T N -2.066 112.474 114.554 -0.024 0.000 3.160 336 T HA 0.214 4.564 4.350 0.000 0.000 0.257 336 T C 1.592 176.282 174.700 -0.016 0.000 1.147 336 T CA 0.670 62.759 62.100 -0.018 0.000 1.064 336 T CB 0.183 69.040 68.868 -0.019 0.000 0.949 336 T HN 0.098 nan 8.240 nan 0.000 0.526 337 A N 1.203 124.012 122.820 -0.017 0.000 1.997 337 A HA 0.233 4.553 4.320 0.000 0.000 0.212 337 A C 2.215 179.793 177.584 -0.011 0.000 1.178 337 A CA 0.170 52.198 52.037 -0.014 0.000 0.698 337 A CB -0.226 18.765 19.000 -0.016 0.000 0.842 337 A HN 0.531 nan 8.150 nan 0.000 0.458 338 Q N -0.800 118.994 119.800 -0.011 0.000 2.444 338 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 338 Q C 1.849 177.845 176.000 -0.006 0.000 0.948 338 Q CA 0.196 55.994 55.803 -0.007 0.000 0.946 338 Q CB 0.122 28.856 28.738 -0.007 0.000 1.027 338 Q HN 0.420 nan 8.270 nan 0.000 0.513 339 R N 0.331 120.826 120.500 -0.007 0.000 2.060 339 R HA -0.035 4.305 4.340 0.000 0.000 0.225 339 R C 2.285 178.582 176.300 -0.005 0.000 1.155 339 R CA 1.627 57.724 56.100 -0.005 0.000 0.930 339 R CB -1.152 29.144 30.300 -0.006 0.000 0.829 339 R HN 0.339 nan 8.270 nan 0.000 0.433 340 G N -0.367 108.430 108.800 -0.005 0.000 2.606 340 G HA2 -0.297 3.663 3.960 0.000 0.000 0.223 340 G HA3 -0.297 3.663 3.960 0.000 0.000 0.223 340 G C 1.494 176.392 174.900 -0.004 0.000 1.106 340 G CA 1.207 46.305 45.100 -0.004 0.000 0.745 340 G HN 0.527 nan 8.290 nan 0.000 0.597 341 G N -0.480 108.317 108.800 -0.004 0.000 2.564 341 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 341 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 341 G C 1.688 176.586 174.900 -0.002 0.000 1.120 341 G CA 1.467 46.565 45.100 -0.003 0.000 0.752 341 G HN 0.462 nan 8.290 nan 0.000 0.558 342 K N -1.392 119.007 120.400 -0.002 0.000 2.735 342 K HA 0.165 4.485 4.320 0.000 0.000 0.197 342 K C 2.284 178.883 176.600 -0.002 0.000 1.468 342 K CA 0.230 56.517 56.287 -0.002 0.000 1.109 342 K CB -0.665 31.834 32.500 -0.001 0.000 1.732 342 K HN 0.072 nan 8.250 nan 0.000 0.541 343 V N 2.037 121.950 119.914 -0.002 0.000 2.363 343 V HA -0.238 3.882 4.120 0.000 0.000 0.254 343 V C 2.333 178.426 176.094 -0.002 0.000 1.074 343 V CA 1.921 64.220 62.300 -0.002 0.000 1.069 343 V CB -0.436 31.385 31.823 -0.002 0.000 0.659 343 V HN -0.015 nan 8.190 nan 0.000 0.455 344 V N -0.524 119.389 119.914 -0.002 0.000 2.436 344 V HA -0.122 3.998 4.120 0.000 0.000 0.240 344 V C 2.210 178.303 176.094 -0.002 0.000 1.040 344 V CA 1.714 64.012 62.300 -0.002 0.000 1.052 344 V CB -0.301 31.520 31.823 -0.003 0.000 0.707 344 V HN 0.626 nan 8.190 nan 0.000 0.469 345 D N 0.724 121.123 120.400 -0.002 0.000 2.157 345 D HA -0.264 4.376 4.640 0.000 0.000 0.191 345 D C 1.790 178.089 176.300 -0.001 0.000 1.004 345 D CA 2.190 56.189 54.000 -0.001 0.000 0.854 345 D CB -0.142 40.657 40.800 -0.001 0.000 0.936 345 D HN 0.392 nan 8.370 nan 0.000 0.446 346 N N -0.786 117.913 118.700 -0.001 0.000 2.120 346 N HA -0.113 4.627 4.740 0.000 0.000 0.188 346 N C 1.828 177.337 175.510 -0.001 0.000 1.024 346 N CA 1.011 54.060 53.050 -0.001 0.000 0.852 346 N CB -0.289 38.197 38.487 -0.001 0.000 1.003 346 N HN 0.095 nan 8.380 nan 0.000 0.424 347 V N -0.003 119.911 119.914 -0.001 0.000 2.546 347 V HA -0.162 3.958 4.120 0.000 0.000 0.254 347 V C 2.103 178.196 176.094 -0.001 0.000 1.076 347 V CA 1.177 63.476 62.300 -0.001 0.000 1.087 347 V CB -0.488 31.334 31.823 -0.001 0.000 0.674 347 V HN 0.206 nan 8.190 nan 0.000 0.470 348 V N -0.596 119.317 119.914 -0.001 0.000 2.970 348 V HA -0.198 3.922 4.120 0.000 0.000 0.260 348 V C 2.325 178.418 176.094 -0.001 0.000 1.100 348 V CA 2.070 64.369 62.300 -0.001 0.000 1.122 348 V CB 0.265 32.088 31.823 -0.001 0.000 0.721 348 V HN 0.629 nan 8.190 nan 0.000 0.483 349 Q N 0.726 120.526 119.800 -0.001 0.000 2.020 349 Q HA -0.139 4.202 4.340 0.000 0.000 0.198 349 Q C 2.351 178.351 176.000 -0.001 0.000 0.974 349 Q CA 2.871 58.674 55.803 -0.001 0.000 0.829 349 Q CB -0.820 27.918 28.738 -0.001 0.000 0.894 349 Q HN 0.767 nan 8.270 nan 0.000 0.433 350 T N -1.033 113.521 114.554 -0.001 0.000 2.653 350 T HA -0.241 4.109 4.350 0.000 0.000 0.268 350 T C 1.877 176.576 174.700 -0.001 0.000 1.035 350 T CA 1.918 64.017 62.100 -0.001 0.000 1.154 350 T CB -0.400 68.468 68.868 -0.001 0.000 0.862 350 T HN 0.179 nan 8.240 nan 0.000 0.441 351 M N 1.164 120.764 119.600 -0.001 0.000 2.089 351 M HA -0.054 4.426 4.480 0.000 0.000 0.257 351 M C 2.403 178.702 176.300 -0.001 0.000 1.071 351 M CA 1.599 56.898 55.300 -0.001 0.000 1.096 351 M CB -1.154 31.445 32.600 -0.001 0.000 1.330 351 M HN 0.261 nan 8.290 nan 0.000 0.403 352 R N 0.233 120.733 120.500 -0.001 0.000 2.316 352 R HA -0.040 4.300 4.340 0.000 0.000 0.202 352 R C 1.192 177.492 176.300 -0.001 0.000 1.029 352 R CA 0.699 56.798 56.100 -0.001 0.000 1.018 352 R CB -0.547 29.753 30.300 -0.001 0.000 0.888 352 R HN 0.433 nan 8.270 nan 0.000 0.471 353 D N 0.352 120.752 120.400 -0.001 0.000 2.355 353 D HA -0.014 4.626 4.640 0.000 0.000 0.233 353 D C 1.963 178.262 176.300 -0.001 0.000 0.997 353 D CA 0.691 54.690 54.000 -0.001 0.000 0.920 353 D CB -0.279 40.521 40.800 -0.001 0.000 1.063 353 D HN 0.180 nan 8.370 nan 0.000 0.465 354 I N -0.447 120.122 120.570 -0.001 0.000 2.113 354 I HA -0.298 3.872 4.170 0.000 0.000 0.242 354 I C 2.250 178.367 176.117 -0.001 0.000 1.064 354 I CA 1.741 63.040 61.300 -0.001 0.000 1.320 354 I CB -0.762 37.237 38.000 -0.001 0.000 1.028 354 I HN -0.142 nan 8.210 nan 0.000 0.406 355 S N 0.515 116.214 115.700 -0.001 0.000 2.421 355 S HA -0.273 4.197 4.470 0.000 0.000 0.239 355 S C 1.956 176.555 174.600 -0.001 0.000 1.054 355 S CA 2.804 61.003 58.200 -0.001 0.000 1.035 355 S CB -0.888 62.312 63.200 -0.001 0.000 0.840 355 S HN 0.877 nan 8.310 nan 0.000 0.475 356 T N -2.649 111.904 114.554 -0.001 0.000 2.980 356 T HA 0.149 4.499 4.350 0.000 0.000 0.239 356 T C 1.982 176.681 174.700 -0.001 0.000 1.011 356 T CA 1.032 63.131 62.100 -0.001 0.000 1.171 356 T CB -0.898 67.969 68.868 -0.001 0.000 0.873 356 T HN 0.255 nan 8.240 nan 0.000 0.431 357 S N 2.335 118.034 115.700 -0.001 0.000 2.372 357 S HA -0.114 4.356 4.470 0.000 0.000 0.227 357 S C 2.169 176.769 174.600 -0.001 0.000 1.044 357 S CA 1.628 59.828 58.200 -0.001 0.000 1.050 357 S CB -0.831 62.369 63.200 -0.000 0.000 0.901 357 S HN 0.601 nan 8.310 nan 0.000 0.447 358 S N 0.726 116.426 115.700 -0.001 0.000 2.723 358 S HA 0.014 4.484 4.470 0.000 0.000 0.231 358 S C 1.515 176.114 174.600 -0.001 0.000 0.967 358 S CA 0.450 58.649 58.200 -0.001 0.000 0.958 358 S CB -0.074 63.126 63.200 -0.001 0.000 0.778 358 S HN 0.443 nan 8.310 nan 0.000 0.537 359 Q N 1.223 121.022 119.800 -0.001 0.000 2.422 359 Q HA 0.233 4.573 4.340 0.000 0.000 0.255 359 Q C 1.883 177.882 176.000 -0.002 0.000 0.864 359 Q CA 0.463 56.265 55.803 -0.002 0.000 0.968 359 Q CB -0.096 28.641 28.738 -0.002 0.000 1.130 359 Q HN 0.077 nan 8.270 nan 0.000 0.556 360 K N 0.748 121.147 120.400 -0.001 0.000 2.147 360 K HA -0.086 4.235 4.320 0.000 0.000 0.205 360 K C 1.672 178.271 176.600 -0.001 0.000 1.049 360 K CA 1.030 57.316 56.287 -0.001 0.000 0.936 360 K CB -0.228 32.272 32.500 -0.001 0.000 0.722 360 K HN 0.404 nan 8.250 nan 0.000 0.446 361 I N 0.792 121.362 120.570 -0.000 0.000 2.133 361 I HA -0.247 3.923 4.170 0.000 0.000 0.238 361 I C 2.334 178.451 176.117 0.000 0.000 1.074 361 I CA 1.134 62.434 61.300 0.000 0.000 1.342 361 I CB -0.371 37.629 38.000 0.000 0.000 1.053 361 I HN 0.147 nan 8.210 nan 0.000 0.404 362 A N 0.200 123.020 122.820 -0.001 0.000 2.042 362 A HA -0.289 4.031 4.320 0.000 0.000 0.222 362 A C 1.887 179.470 177.584 -0.002 0.000 1.167 362 A CA 2.179 54.216 52.037 -0.001 0.000 0.649 362 A CB -0.676 18.323 19.000 -0.002 0.000 0.809 362 A HN 0.443 nan 8.150 nan 0.000 0.457 363 D N -0.168 120.231 120.400 -0.002 0.000 2.144 363 D HA -0.083 4.557 4.640 0.000 0.000 0.200 363 D C 1.921 178.221 176.300 -0.001 0.000 0.978 363 D CA 1.154 55.152 54.000 -0.003 0.000 0.833 363 D CB -0.214 40.584 40.800 -0.003 0.000 0.961 363 D HN 0.556 nan 8.370 nan 0.000 0.470 364 I N 1.090 121.661 120.570 0.001 0.000 2.252 364 I HA -0.210 3.961 4.170 0.000 0.000 0.245 364 I C 2.302 178.422 176.117 0.004 0.000 1.102 364 I CA 0.429 61.731 61.300 0.003 0.000 1.385 364 I CB -0.122 37.880 38.000 0.003 0.000 1.064 364 I HN -0.032 nan 8.210 nan 0.000 0.414 365 I N 1.329 121.901 120.570 0.003 0.000 2.248 365 I HA -0.318 3.852 4.170 0.000 0.000 0.248 365 I C 2.910 179.030 176.117 0.006 0.000 1.107 365 I CA 2.089 63.392 61.300 0.005 0.000 1.373 365 I CB -1.353 36.649 38.000 0.003 0.000 1.055 365 I HN 0.372 nan 8.210 nan 0.000 0.418 366 S N 0.925 116.626 115.700 0.002 0.000 2.348 366 S HA -0.141 4.329 4.470 0.000 0.000 0.221 366 S C 2.124 176.726 174.600 0.004 0.000 1.033 366 S CA 1.538 59.737 58.200 -0.001 0.000 1.010 366 S CB -1.166 62.029 63.200 -0.008 0.000 0.891 366 S HN 0.235 nan 8.310 nan 0.000 0.442 367 V N 2.581 122.498 119.914 0.005 0.000 2.282 367 V HA -0.209 3.911 4.120 0.000 0.000 0.249 367 V C 2.535 178.642 176.094 0.021 0.000 1.057 367 V CA 2.160 64.467 62.300 0.011 0.000 1.032 367 V CB -0.991 30.837 31.823 0.009 0.000 0.645 367 V HN 0.486 nan 8.190 nan 0.000 0.447 368 I N 0.066 120.647 120.570 0.018 0.000 2.151 368 I HA -0.295 3.875 4.170 0.000 0.000 0.243 368 I C 2.556 178.693 176.117 0.034 0.000 1.080 368 I CA 2.125 63.439 61.300 0.023 0.000 1.339 368 I CB -0.504 37.506 38.000 0.017 0.000 1.039 368 I HN 0.443 nan 8.210 nan 0.000 0.409 369 D N 0.814 121.232 120.400 0.031 0.000 2.104 369 D HA -0.185 4.455 4.640 0.000 0.000 0.194 369 D C 2.132 178.478 176.300 0.077 0.000 0.994 369 D CA 1.833 55.861 54.000 0.045 0.000 0.830 369 D CB -0.157 40.659 40.800 0.027 0.000 0.959 369 D HN 0.396 nan 8.370 nan 0.000 0.452 370 G N 1.343 110.176 108.800 0.056 0.000 2.476 370 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 370 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 370 G C 1.988 176.977 174.900 0.150 0.000 1.164 370 G CA 0.829 45.980 45.100 0.084 0.000 0.768 370 G HN 0.357 nan 8.290 nan 0.000 0.560 371 I N 1.441 122.066 120.570 0.091 0.000 2.127 371 I HA -0.257 3.913 4.170 0.000 0.000 0.241 371 I C 3.372 179.538 176.117 0.081 0.000 1.075 371 I CA 1.133 62.480 61.300 0.078 0.000 1.334 371 I CB -0.466 37.561 38.000 0.045 0.000 1.040 371 I HN 0.272 nan 8.210 nan 0.000 0.405 372 A N 0.936 123.801 122.820 0.076 0.000 1.903 372 A HA -0.314 4.006 4.320 0.000 0.000 0.219 372 A C 2.243 179.871 177.584 0.073 0.000 1.191 372 A CA 2.056 54.128 52.037 0.059 0.000 0.638 372 A CB -1.182 17.853 19.000 0.059 0.000 0.823 372 A HN 0.481 nan 8.150 nan 0.000 0.451 373 F N 0.655 120.602 119.950 -0.006 0.000 2.025 373 F HA -0.273 4.254 4.527 0.000 0.000 0.297 373 F C 2.610 178.407 175.800 -0.005 0.000 1.132 373 F CA 2.475 60.472 58.000 -0.005 0.000 1.191 373 F CB -0.698 38.300 39.000 -0.003 0.000 0.963 373 F HN 0.334 nan 8.300 nan 0.000 0.481 374 Q N -0.446 119.407 119.800 0.089 0.000 2.062 374 Q HA -0.284 4.056 4.340 0.000 0.000 0.209 374 Q C 2.322 178.245 176.000 -0.128 0.000 0.996 374 Q CA 2.922 58.706 55.803 -0.031 0.000 0.859 374 Q CB -1.015 27.783 28.738 0.099 0.000 0.920 374 Q HN 0.672 nan 8.270 nan 0.000 0.415 375 T N -0.378 114.133 114.554 -0.072 0.000 2.788 375 T HA -0.184 4.167 4.350 0.000 0.000 0.268 375 T C 1.659 176.278 174.700 -0.135 0.000 1.044 375 T CA 1.506 63.558 62.100 -0.080 0.000 1.139 375 T CB -0.252 68.587 68.868 -0.048 0.000 0.867 375 T HN 0.138 nan 8.240 nan 0.000 0.454 376 N N 1.461 120.051 118.700 -0.183 0.000 2.069 376 N HA -0.084 4.656 4.740 0.000 0.000 0.191 376 N C 1.867 177.219 175.510 -0.263 0.000 1.031 376 N CA 1.374 54.297 53.050 -0.210 0.000 0.852 376 N CB -0.565 37.790 38.487 -0.221 0.000 1.018 376 N HN 0.351 nan 8.380 nan 0.000 0.423 377 I N 1.622 121.943 120.570 -0.414 0.000 2.127 377 I HA -0.252 3.918 4.170 0.000 0.000 0.241 377 I C 2.495 178.506 176.117 -0.176 0.000 1.075 377 I CA 0.721 61.822 61.300 -0.331 0.000 1.334 377 I CB -1.342 36.423 38.000 -0.391 0.000 1.040 377 I HN 0.280 nan 8.210 nan 0.000 0.405 378 L N 0.885 122.021 121.223 -0.145 0.000 1.963 378 L HA -0.309 4.031 4.340 0.000 0.000 0.220 378 L C 2.731 179.551 176.870 -0.083 0.000 1.076 378 L CA 2.402 57.192 54.840 -0.082 0.000 0.772 378 L CB -0.470 41.551 42.059 -0.063 0.000 0.892 378 L HN 0.255 nan 8.230 nan 0.000 0.435 379 A N -0.098 122.658 122.820 -0.107 0.000 1.915 379 A HA -0.275 4.045 4.320 0.000 0.000 0.220 379 A C 2.148 179.671 177.584 -0.103 0.000 1.198 379 A CA 2.113 54.078 52.037 -0.119 0.000 0.647 379 A CB -0.959 17.970 19.000 -0.119 0.000 0.825 379 A HN 0.514 nan 8.150 nan 0.000 0.456 380 L N -0.108 121.055 121.223 -0.099 0.000 2.042 380 L HA -0.193 4.147 4.340 0.000 0.000 0.210 380 L C 2.289 179.131 176.870 -0.047 0.000 1.076 380 L CA 2.421 57.216 54.840 -0.075 0.000 0.749 380 L CB -1.776 40.233 42.059 -0.084 0.000 0.893 380 L HN 0.577 nan 8.230 nan 0.000 0.432 381 N N -0.050 118.625 118.700 -0.042 0.000 2.142 381 N HA -0.122 4.618 4.740 0.000 0.000 0.186 381 N C 1.809 177.335 175.510 0.027 0.000 1.023 381 N CA 1.466 54.512 53.050 -0.007 0.000 0.852 381 N CB -0.024 38.460 38.487 -0.006 0.000 0.998 381 N HN 0.285 nan 8.380 nan 0.000 0.424 382 A N 0.320 123.150 122.820 0.016 0.000 1.948 382 A HA -0.104 4.216 4.320 0.000 0.000 0.220 382 A C 2.265 179.892 177.584 0.071 0.000 1.177 382 A CA 2.103 54.178 52.037 0.062 0.000 0.636 382 A CB -1.212 17.708 19.000 -0.133 0.000 0.815 382 A HN 0.433 nan 8.150 nan 0.000 0.449 383 A N -0.350 122.467 122.820 -0.004 0.000 2.066 383 A HA 0.121 4.441 4.320 0.000 0.000 0.218 383 A C 2.212 179.825 177.584 0.048 0.000 1.157 383 A CA 1.685 53.731 52.037 0.014 0.000 0.670 383 A CB -0.893 18.094 19.000 -0.022 0.000 0.804 383 A HN 1.170 nan 8.150 nan 0.000 0.453 384 V N -2.675 117.266 119.914 0.044 0.000 2.591 384 V HA -0.054 4.066 4.120 0.000 0.000 0.249 384 V C 2.017 178.147 176.094 0.060 0.000 1.053 384 V CA 2.185 64.508 62.300 0.039 0.000 1.068 384 V CB -0.650 31.187 31.823 0.024 0.000 0.689 384 V HN 0.356 nan 8.190 nan 0.000 0.462 385 E N 1.519 121.777 120.200 0.097 0.000 2.077 385 E HA -0.045 4.306 4.350 0.000 0.000 0.193 385 E C 2.241 178.907 176.600 0.109 0.000 0.989 385 E CA 1.896 58.358 56.400 0.102 0.000 0.800 385 E CB -0.720 29.073 29.700 0.157 0.000 0.746 385 E HN 0.695 nan 8.360 nan 0.000 0.452 386 A N 0.633 123.575 122.820 0.204 0.000 1.902 386 A HA -0.116 4.204 4.320 0.000 0.000 0.217 386 A C 2.402 180.037 177.584 0.085 0.000 1.181 386 A CA 2.086 54.236 52.037 0.187 0.000 0.623 386 A CB -0.965 18.175 19.000 0.232 0.000 0.818 386 A HN 0.330 nan 8.150 nan 0.000 0.443 387 A N -0.380 122.479 122.820 0.065 0.000 1.940 387 A HA -0.193 4.127 4.320 0.000 0.000 0.219 387 A C 2.244 179.843 177.584 0.025 0.000 1.176 387 A CA 1.638 53.697 52.037 0.037 0.000 0.631 387 A CB -0.490 18.526 19.000 0.028 0.000 0.814 387 A HN 0.558 nan 8.150 nan 0.000 0.446 388 R N -0.694 119.820 120.500 0.023 0.000 2.082 388 R HA -0.136 4.205 4.340 0.000 0.000 0.234 388 R C 2.276 178.576 176.300 0.000 0.000 1.136 388 R CA 1.356 57.462 56.100 0.009 0.000 0.935 388 R CB -0.575 29.728 30.300 0.004 0.000 0.842 388 R HN 0.480 nan 8.270 nan 0.000 0.430 389 A N 0.702 123.519 122.820 -0.006 0.000 2.272 389 A HA -0.015 4.306 4.320 0.000 0.000 0.213 389 A C 1.484 179.065 177.584 -0.006 0.000 1.183 389 A CA 1.278 53.304 52.037 -0.019 0.000 0.719 389 A CB -1.084 17.891 19.000 -0.042 0.000 0.771 389 A HN 0.616 nan 8.150 nan 0.000 0.484 390 G N -0.199 108.603 108.800 0.004 0.000 2.704 390 G HA2 -0.448 3.512 3.960 0.000 0.000 0.344 390 G HA3 -0.448 3.512 3.960 0.000 0.000 0.344 390 G C 1.088 175.994 174.900 0.010 0.000 1.200 390 G CA 0.782 45.886 45.100 0.007 0.000 0.962 390 G HN 0.425 nan 8.290 nan 0.000 0.552 391 E N 0.391 120.594 120.200 0.005 0.000 2.072 391 E HA -0.057 4.294 4.350 0.000 0.000 0.190 391 E C 2.655 179.260 176.600 0.008 0.000 0.982 391 E CA 1.561 57.965 56.400 0.007 0.000 0.803 391 E CB -0.290 29.412 29.700 0.003 0.000 0.755 391 E HN 0.636 nan 8.360 nan 0.000 0.453 392 Q N -0.343 119.458 119.800 0.000 0.000 2.431 392 Q HA 0.082 4.422 4.340 0.000 0.000 0.210 392 Q C 1.471 177.477 176.000 0.010 0.000 0.958 392 Q CA 0.619 56.421 55.803 -0.002 0.000 0.957 392 Q CB -0.146 28.578 28.738 -0.023 0.000 1.007 392 Q HN 0.259 nan 8.270 nan 0.000 0.511 393 G N -0.422 108.395 108.800 0.029 0.000 2.796 393 G HA2 -0.092 3.868 3.960 0.000 0.000 0.210 393 G HA3 -0.092 3.868 3.960 0.000 0.000 0.210 393 G C 1.270 176.230 174.900 0.100 0.000 1.146 393 G CA -0.276 44.868 45.100 0.073 0.000 0.779 393 G HN 0.101 nan 8.290 nan 0.000 0.535 394 R N 0.977 121.514 120.500 0.061 0.000 2.134 394 R HA -0.135 4.205 4.340 0.000 0.000 0.248 394 R C 2.622 178.960 176.300 0.064 0.000 1.143 394 R CA 1.651 57.782 56.100 0.051 0.000 0.957 394 R CB -1.196 29.123 30.300 0.032 0.000 0.867 394 R HN 0.349 nan 8.270 nan 0.000 0.441 395 G N -0.654 108.195 108.800 0.082 0.000 2.430 395 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 395 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 395 G C 1.295 176.281 174.900 0.143 0.000 1.146 395 G CA -0.063 45.091 45.100 0.089 0.000 0.793 395 G HN 0.232 nan 8.290 nan 0.000 0.537 396 F N 2.303 122.248 119.950 -0.007 0.000 2.259 396 F HA 0.221 4.748 4.527 0.000 0.000 0.298 396 F C 2.742 178.536 175.800 -0.010 0.000 1.088 396 F CA 0.559 58.554 58.000 -0.009 0.000 1.358 396 F CB -0.168 38.827 39.000 -0.009 0.000 1.040 396 F HN 0.213 nan 8.300 nan 0.000 0.505 397 A N -0.064 122.820 122.820 0.106 0.000 1.948 397 A HA -0.206 4.114 4.320 0.000 0.000 0.220 397 A C 2.352 179.906 177.584 -0.050 0.000 1.177 397 A CA 2.386 54.432 52.037 0.015 0.000 0.636 397 A CB -1.573 17.450 19.000 0.037 0.000 0.815 397 A HN 0.408 nan 8.150 nan 0.000 0.449 398 V N -2.545 117.348 119.914 -0.034 0.000 2.488 398 V HA -0.096 4.024 4.120 0.000 0.000 0.246 398 V C 2.108 178.143 176.094 -0.098 0.000 1.046 398 V CA 2.009 64.279 62.300 -0.049 0.000 1.053 398 V CB -0.893 30.918 31.823 -0.021 0.000 0.679 398 V HN 0.185 nan 8.190 nan 0.000 0.458 399 V N 1.291 121.117 119.914 -0.146 0.000 2.343 399 V HA -0.192 3.928 4.120 0.000 0.000 0.247 399 V C 3.175 179.099 176.094 -0.283 0.000 1.051 399 V CA 2.301 64.469 62.300 -0.219 0.000 1.036 399 V CB -1.396 30.237 31.823 -0.317 0.000 0.654 399 V HN 0.719 nan 8.190 nan 0.000 0.451 400 A N 0.577 123.173 122.820 -0.372 0.000 1.859 400 A HA -0.234 4.086 4.320 0.000 0.000 0.218 400 A C 2.470 179.948 177.584 -0.177 0.000 1.209 400 A CA 2.494 54.346 52.037 -0.309 0.000 0.639 400 A CB -1.577 17.278 19.000 -0.241 0.000 0.835 400 A HN 0.543 nan 8.150 nan 0.000 0.450 401 G N -0.758 107.966 108.800 -0.128 0.000 2.476 401 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 401 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 401 G C 1.456 176.307 174.900 -0.082 0.000 1.164 401 G CA 1.606 46.654 45.100 -0.087 0.000 0.768 401 G HN 0.612 nan 8.290 nan 0.000 0.560 402 E N 0.184 120.331 120.200 -0.088 0.000 2.085 402 E HA -0.104 4.246 4.350 0.000 0.000 0.194 402 E C 2.614 179.168 176.600 -0.077 0.000 0.994 402 E CA 1.182 57.539 56.400 -0.072 0.000 0.801 402 E CB -0.410 29.249 29.700 -0.068 0.000 0.743 402 E HN 0.229 nan 8.360 nan 0.000 0.453 403 V N 0.975 120.826 119.914 -0.105 0.000 2.358 403 V HA -0.202 3.918 4.120 0.000 0.000 0.246 403 V C 2.640 178.684 176.094 -0.084 0.000 1.047 403 V CA 2.022 64.263 62.300 -0.097 0.000 1.035 403 V CB -0.637 31.111 31.823 -0.126 0.000 0.658 403 V HN 0.295 nan 8.190 nan 0.000 0.452 404 R N 0.806 121.251 120.500 -0.090 0.000 2.080 404 R HA -0.232 4.108 4.340 0.000 0.000 0.236 404 R C 2.335 178.600 176.300 -0.057 0.000 1.137 404 R CA 2.129 58.183 56.100 -0.078 0.000 0.943 404 R CB -0.780 29.474 30.300 -0.077 0.000 0.846 404 R HN 0.632 nan 8.270 nan 0.000 0.431 405 N N 0.891 119.561 118.700 -0.050 0.000 2.137 405 N HA -0.209 4.531 4.740 0.000 0.000 0.190 405 N C 1.781 177.273 175.510 -0.031 0.000 1.017 405 N CA 1.308 54.336 53.050 -0.036 0.000 0.859 405 N CB -0.123 38.343 38.487 -0.033 0.000 1.002 405 N HN 0.153 nan 8.380 nan 0.000 0.428 406 L N 1.432 122.633 121.223 -0.036 0.000 2.083 406 L HA -0.031 4.309 4.340 0.000 0.000 0.209 406 L C 2.655 179.511 176.870 -0.024 0.000 1.083 406 L CA 1.629 56.452 54.840 -0.028 0.000 0.752 406 L CB -1.323 40.717 42.059 -0.031 0.000 0.899 406 L HN 0.243 nan 8.230 nan 0.000 0.433 407 A N -1.291 121.509 122.820 -0.032 0.000 1.902 407 A HA -0.220 4.100 4.320 0.000 0.000 0.217 407 A C 2.137 179.714 177.584 -0.012 0.000 1.181 407 A CA 1.402 53.423 52.037 -0.027 0.000 0.623 407 A CB -0.352 18.617 19.000 -0.051 0.000 0.818 407 A HN 0.516 nan 8.150 nan 0.000 0.443 408 Q N -0.218 119.572 119.800 -0.016 0.000 1.993 408 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 408 Q C 2.266 178.266 176.000 -0.000 0.000 0.984 408 Q CA 1.643 57.443 55.803 -0.006 0.000 0.837 408 Q CB -0.486 28.245 28.738 -0.011 0.000 0.902 408 Q HN 0.689 nan 8.270 nan 0.000 0.423 409 R N 0.584 121.081 120.500 -0.006 0.000 2.096 409 R HA -0.129 4.211 4.340 0.000 0.000 0.240 409 R C 2.622 178.923 176.300 0.002 0.000 1.139 409 R CA 1.563 57.661 56.100 -0.003 0.000 0.952 409 R CB -0.515 29.782 30.300 -0.007 0.000 0.854 409 R HN 0.177 nan 8.270 nan 0.000 0.436 410 S N 0.168 115.869 115.700 0.001 0.000 2.383 410 S HA -0.188 4.282 4.470 0.000 0.000 0.229 410 S C 1.930 176.539 174.600 0.014 0.000 1.030 410 S CA 1.222 59.426 58.200 0.007 0.000 1.002 410 S CB -0.183 63.021 63.200 0.007 0.000 0.829 410 S HN 0.454 nan 8.310 nan 0.000 0.467 411 A N 2.101 124.933 122.820 0.019 0.000 1.829 411 A HA -0.248 4.072 4.320 0.000 0.000 0.216 411 A C 2.088 179.684 177.584 0.020 0.000 1.207 411 A CA 2.244 54.298 52.037 0.028 0.000 0.622 411 A CB -1.513 17.508 19.000 0.036 0.000 0.846 411 A HN 0.844 nan 8.150 nan 0.000 0.447 412 Q N -0.448 119.361 119.800 0.015 0.000 2.142 412 Q HA -0.250 4.090 4.340 0.000 0.000 0.213 412 Q C 2.024 178.029 176.000 0.009 0.000 1.004 412 Q CA 2.624 58.433 55.803 0.011 0.000 0.883 412 Q CB -0.898 27.844 28.738 0.007 0.000 0.939 412 Q HN 0.591 nan 8.270 nan 0.000 0.413 413 A N 1.501 124.326 122.820 0.008 0.000 1.892 413 A HA -0.124 4.196 4.320 0.000 0.000 0.218 413 A C 2.482 180.070 177.584 0.007 0.000 1.188 413 A CA 2.272 54.313 52.037 0.006 0.000 0.631 413 A CB -1.213 17.790 19.000 0.005 0.000 0.822 413 A HN 0.652 nan 8.150 nan 0.000 0.447 414 A N -0.429 122.397 122.820 0.010 0.000 1.858 414 A HA -0.167 4.153 4.320 0.000 0.000 0.216 414 A C 2.229 179.818 177.584 0.008 0.000 1.190 414 A CA 1.880 53.923 52.037 0.010 0.000 0.617 414 A CB -0.591 18.418 19.000 0.014 0.000 0.827 414 A HN 0.578 nan 8.150 nan 0.000 0.443 415 R N 0.083 120.589 120.500 0.010 0.000 2.112 415 R HA -0.243 4.098 4.340 0.000 0.000 0.242 415 R C 2.060 178.363 176.300 0.005 0.000 1.137 415 R CA 2.234 58.338 56.100 0.008 0.000 0.944 415 R CB -0.398 29.908 30.300 0.009 0.000 0.857 415 R HN 0.723 nan 8.270 nan 0.000 0.435 416 E N 0.142 120.345 120.200 0.005 0.000 2.058 416 E HA -0.215 4.135 4.350 0.000 0.000 0.194 416 E C 2.130 178.731 176.600 0.003 0.000 0.997 416 E CA 1.327 57.729 56.400 0.003 0.000 0.801 416 E CB -0.153 29.549 29.700 0.003 0.000 0.746 416 E HN 0.329 nan 8.360 nan 0.000 0.450 417 I N 1.862 122.434 120.570 0.003 0.000 2.113 417 I HA -0.339 3.831 4.170 0.000 0.000 0.242 417 I C 2.482 178.600 176.117 0.002 0.000 1.064 417 I CA 1.577 62.878 61.300 0.003 0.000 1.320 417 I CB -1.118 36.884 38.000 0.003 0.000 1.028 417 I HN 0.157 nan 8.210 nan 0.000 0.406 418 K N 0.739 121.140 120.400 0.002 0.000 1.981 418 K HA -0.309 4.012 4.320 0.000 0.000 0.228 418 K C 2.397 178.997 176.600 0.000 0.000 1.050 418 K CA 2.874 59.162 56.287 0.001 0.000 1.001 418 K CB -0.429 32.071 32.500 0.001 0.000 0.738 418 K HN 0.187 nan 8.250 nan 0.000 0.447 419 S N 0.893 116.593 115.700 0.001 0.000 2.389 419 S HA -0.248 4.222 4.470 0.000 0.000 0.229 419 S C 2.034 176.634 174.600 0.000 0.000 1.048 419 S CA 2.035 60.236 58.200 0.000 0.000 1.117 419 S CB -0.743 62.457 63.200 0.001 0.000 1.020 419 S HN 0.478 nan 8.310 nan 0.000 0.430 420 L N 0.491 121.715 121.223 0.000 0.000 2.089 420 L HA -0.149 4.191 4.340 0.000 0.000 0.213 420 L C 2.248 179.118 176.870 0.000 0.000 1.079 420 L CA 2.053 56.893 54.840 0.000 0.000 0.758 420 L CB -0.408 41.652 42.059 0.001 0.000 0.891 420 L HN 0.499 nan 8.230 nan 0.000 0.433 421 I N -0.034 120.536 120.570 -0.000 0.000 2.286 421 I HA -0.245 3.925 4.170 0.000 0.000 0.245 421 I C 2.479 178.596 176.117 -0.001 0.000 1.104 421 I CA 1.246 62.545 61.300 -0.000 0.000 1.397 421 I CB -0.284 37.716 38.000 -0.000 0.000 1.072 421 I HN 0.362 nan 8.210 nan 0.000 0.417 422 E N 1.032 121.231 120.200 -0.001 0.000 2.021 422 E HA -0.272 4.078 4.350 0.000 0.000 0.200 422 E C 1.716 178.316 176.600 -0.001 0.000 1.015 422 E CA 1.877 58.276 56.400 -0.001 0.000 0.824 422 E CB -0.294 29.405 29.700 -0.002 0.000 0.762 422 E HN 0.459 nan 8.360 nan 0.000 0.454 423 D N 0.640 121.039 120.400 -0.001 0.000 2.156 423 D HA -0.168 4.472 4.640 0.000 0.000 0.190 423 D C 2.120 178.420 176.300 -0.001 0.000 0.998 423 D CA 1.366 55.366 54.000 -0.001 0.000 0.842 423 D CB -0.758 40.042 40.800 -0.001 0.000 0.974 423 D HN -0.040 nan 8.370 nan 0.000 0.447 424 S N -0.051 115.649 115.700 -0.001 0.000 2.492 424 S HA -0.191 4.279 4.470 0.000 0.000 0.234 424 S C 2.310 176.909 174.600 -0.001 0.000 1.050 424 S CA 1.668 59.867 58.200 -0.001 0.000 1.203 424 S CB -0.748 62.452 63.200 -0.001 0.000 1.161 424 S HN 0.114 nan 8.310 nan 0.000 0.417 425 V N 1.837 121.750 119.914 -0.001 0.000 2.764 425 V HA -0.205 3.915 4.120 0.000 0.000 0.261 425 V C 2.384 178.477 176.094 -0.001 0.000 1.108 425 V CA 1.772 64.071 62.300 -0.001 0.000 1.129 425 V CB -1.580 30.242 31.823 -0.001 0.000 0.701 425 V HN 0.663 nan 8.190 nan 0.000 0.495 426 G N -0.246 108.553 108.800 -0.001 0.000 2.471 426 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 426 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 426 G C 1.585 176.484 174.900 -0.001 0.000 1.125 426 G CA 0.406 45.505 45.100 -0.002 0.000 0.775 426 G HN 0.528 nan 8.290 nan 0.000 0.548 427 K N 0.047 120.446 120.400 -0.001 0.000 2.305 427 K HA 0.124 4.444 4.320 0.000 0.000 0.199 427 K C 2.117 178.716 176.600 -0.001 0.000 1.047 427 K CA 0.092 56.378 56.287 -0.001 0.000 0.976 427 K CB 0.191 32.690 32.500 -0.001 0.000 0.765 427 K HN 0.162 nan 8.250 nan 0.000 0.474 428 V N 2.181 122.094 119.914 -0.001 0.000 3.186 428 V HA -0.235 3.885 4.120 0.000 0.000 0.270 428 V C 1.778 177.871 176.094 -0.001 0.000 1.149 428 V CA 1.785 64.084 62.300 -0.001 0.000 1.160 428 V CB -0.722 31.100 31.823 -0.001 0.000 0.758 428 V HN 0.378 nan 8.190 nan 0.000 0.516 429 D N 0.774 121.173 120.400 -0.001 0.000 2.088 429 D HA -0.165 4.475 4.640 0.000 0.000 0.196 429 D C 1.915 178.214 176.300 -0.001 0.000 0.983 429 D CA 1.793 55.792 54.000 -0.001 0.000 0.846 429 D CB -0.202 40.597 40.800 -0.002 0.000 0.992 429 D HN 0.154 nan 8.370 nan 0.000 0.448 430 V N 0.401 120.314 119.914 -0.001 0.000 2.944 430 V HA -0.111 4.009 4.120 0.000 0.000 0.265 430 V C 2.207 178.300 176.094 -0.001 0.000 1.125 430 V CA 1.651 63.950 62.300 -0.001 0.000 1.145 430 V CB -1.067 30.755 31.823 -0.001 0.000 0.725 430 V HN 0.444 nan 8.190 nan 0.000 0.510 431 G N 0.575 109.374 108.800 -0.001 0.000 2.456 431 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 431 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 431 G C 1.785 176.684 174.900 -0.001 0.000 1.215 431 G CA 0.914 46.014 45.100 -0.001 0.000 0.805 431 G HN 0.643 nan 8.290 nan 0.000 0.537 432 S N 0.209 115.909 115.700 -0.001 0.000 2.440 432 S HA -0.117 4.353 4.470 0.000 0.000 0.238 432 S C 2.101 176.701 174.600 -0.002 0.000 1.010 432 S CA 2.033 60.232 58.200 -0.001 0.000 0.972 432 S CB -0.583 62.616 63.200 -0.001 0.000 0.774 432 S HN 0.306 nan 8.310 nan 0.000 0.501 433 T N 2.845 117.398 114.554 -0.002 0.000 2.684 433 T HA 0.211 4.561 4.350 0.000 0.000 0.253 433 T C 1.652 176.351 174.700 -0.002 0.000 1.057 433 T CA 0.779 62.878 62.100 -0.002 0.000 1.162 433 T CB -0.440 68.427 68.868 -0.002 0.000 0.868 433 T HN 0.180 nan 8.240 nan 0.000 0.409 434 L N 1.632 122.854 121.223 -0.002 0.000 2.349 434 L HA -0.033 4.307 4.340 0.000 0.000 0.220 434 L C 2.389 179.258 176.870 -0.002 0.000 1.130 434 L CA 1.181 56.020 54.840 -0.002 0.000 0.791 434 L CB -0.894 41.164 42.059 -0.002 0.000 0.918 434 L HN 0.174 nan 8.230 nan 0.000 0.444 435 V N -0.997 118.916 119.914 -0.002 0.000 3.052 435 V HA -0.070 4.050 4.120 0.000 0.000 0.254 435 V C 2.242 178.335 176.094 -0.002 0.000 1.100 435 V CA 0.814 63.113 62.300 -0.002 0.000 1.112 435 V CB 0.196 32.018 31.823 -0.002 0.000 0.738 435 V HN 0.342 nan 8.190 nan 0.000 0.469 436 E N -0.390 119.809 120.200 -0.002 0.000 2.140 436 E HA -0.045 4.305 4.350 0.000 0.000 0.191 436 E C 2.297 178.896 176.600 -0.002 0.000 0.973 436 E CA 1.262 57.661 56.400 -0.002 0.000 0.829 436 E CB -0.376 29.323 29.700 -0.002 0.000 0.781 436 E HN 0.560 nan 8.360 nan 0.000 0.466 437 S N 0.892 116.590 115.700 -0.002 0.000 2.355 437 S HA -0.055 4.415 4.470 0.000 0.000 0.222 437 S C 2.050 176.648 174.600 -0.002 0.000 1.031 437 S CA 1.268 59.467 58.200 -0.002 0.000 0.993 437 S CB -0.049 63.150 63.200 -0.002 0.000 0.859 437 S HN 0.235 nan 8.310 nan 0.000 0.453 438 A N 0.164 122.983 122.820 -0.002 0.000 2.066 438 A HA 0.308 4.628 4.320 0.000 0.000 0.218 438 A C 2.056 179.639 177.584 -0.003 0.000 1.157 438 A CA 1.210 53.246 52.037 -0.003 0.000 0.670 438 A CB -0.980 18.019 19.000 -0.003 0.000 0.804 438 A HN 0.631 nan 8.150 nan 0.000 0.453 439 G N -1.088 107.711 108.800 -0.003 0.000 3.042 439 G HA2 0.089 4.049 3.960 0.000 0.000 0.212 439 G HA3 0.089 4.049 3.960 0.000 0.000 0.212 439 G C 1.136 176.034 174.900 -0.003 0.000 1.166 439 G CA 0.739 45.838 45.100 -0.003 0.000 0.767 439 G HN 0.612 nan 8.290 nan 0.000 0.546 440 E N 0.291 120.489 120.200 -0.003 0.000 2.244 440 E HA -0.071 4.280 4.350 0.000 0.000 0.196 440 E C 2.457 179.055 176.600 -0.003 0.000 0.939 440 E CA 0.952 57.350 56.400 -0.003 0.000 0.884 440 E CB 0.165 29.864 29.700 -0.002 0.000 0.850 440 E HN 0.347 nan 8.360 nan 0.000 0.481 441 T N -0.955 113.597 114.554 -0.003 0.000 3.118 441 T HA -0.048 4.302 4.350 0.000 0.000 0.260 441 T C 1.537 176.234 174.700 -0.005 0.000 1.139 441 T CA 0.328 62.426 62.100 -0.004 0.000 1.085 441 T CB 0.021 68.886 68.868 -0.004 0.000 0.934 441 T HN -0.000 nan 8.240 nan 0.000 0.518 442 M N 0.826 120.423 119.600 -0.005 0.000 2.541 442 M HA 0.543 5.023 4.480 0.000 0.000 0.252 442 M C 1.997 178.294 176.300 -0.005 0.000 1.125 442 M CA 0.207 55.504 55.300 -0.005 0.000 1.091 442 M CB -0.194 32.403 32.600 -0.005 0.000 1.420 442 M HN 0.414 nan 8.290 nan 0.000 0.486 443 A N -1.601 121.216 122.820 -0.005 0.000 2.259 443 A HA 0.156 4.476 4.320 0.000 0.000 0.213 443 A C 1.809 179.390 177.584 -0.004 0.000 1.209 443 A CA 0.252 52.287 52.037 -0.004 0.000 0.910 443 A CB -0.327 18.671 19.000 -0.003 0.000 0.946 443 A HN 0.488 nan 8.150 nan 0.000 0.497 444 E N -0.234 119.963 120.200 -0.004 0.000 2.478 444 E HA 0.029 4.379 4.350 0.000 0.000 0.194 444 E C 1.096 177.693 176.600 -0.005 0.000 1.045 444 E CA 0.135 56.532 56.400 -0.004 0.000 0.868 444 E CB 0.056 29.754 29.700 -0.004 0.000 0.885 444 E HN 0.431 nan 8.360 nan 0.000 0.505 445 I N 0.516 121.083 120.570 -0.006 0.000 2.385 445 I HA -0.115 4.055 4.170 0.000 0.000 0.244 445 I C 2.151 178.263 176.117 -0.009 0.000 1.089 445 I CA 0.544 61.839 61.300 -0.008 0.000 1.410 445 I CB -0.519 37.475 38.000 -0.009 0.000 1.117 445 I HN 0.046 nan 8.210 nan 0.000 0.429 446 V N 0.595 120.504 119.914 -0.008 0.000 3.488 446 V HA -0.127 3.993 4.120 0.000 0.000 0.273 446 V C 2.130 178.220 176.094 -0.007 0.000 1.209 446 V CA 1.145 63.440 62.300 -0.009 0.000 1.179 446 V CB -0.396 31.423 31.823 -0.008 0.000 0.842 446 V HN 0.330 nan 8.190 nan 0.000 0.515 447 S N 0.145 115.842 115.700 -0.006 0.000 2.412 447 S HA 0.129 4.599 4.470 0.000 0.000 0.223 447 S C 2.115 176.712 174.600 -0.005 0.000 1.048 447 S CA 0.938 59.135 58.200 -0.005 0.000 0.954 447 S CB -0.067 63.130 63.200 -0.004 0.000 0.840 447 S HN 0.723 nan 8.310 nan 0.000 0.503 448 A N 0.909 123.725 122.820 -0.006 0.000 2.015 448 A HA 0.047 4.367 4.320 0.000 0.000 0.219 448 A C 1.915 179.494 177.584 -0.007 0.000 1.163 448 A CA 1.014 53.048 52.037 -0.006 0.000 0.646 448 A CB -0.435 18.561 19.000 -0.006 0.000 0.806 448 A HN 0.341 nan 8.150 nan 0.000 0.448 449 V N -0.584 119.324 119.914 -0.010 0.000 3.623 449 V HA -0.053 4.067 4.120 0.000 0.000 0.271 449 V C 2.172 178.260 176.094 -0.010 0.000 1.248 449 V CA 1.745 64.038 62.300 -0.013 0.000 1.156 449 V CB -0.428 31.384 31.823 -0.019 0.000 0.870 449 V HN 0.548 nan 8.190 nan 0.000 0.453 450 T N -0.115 114.435 114.554 -0.006 0.000 3.014 450 T HA -0.022 4.328 4.350 0.000 0.000 0.263 450 T C 2.071 176.770 174.700 -0.002 0.000 1.078 450 T CA 1.001 63.098 62.100 -0.004 0.000 1.135 450 T CB 0.048 68.915 68.868 -0.003 0.000 0.895 450 T HN 0.460 nan 8.240 nan 0.000 0.480 451 R N 0.270 120.769 120.500 -0.002 0.000 2.055 451 R HA 0.121 4.461 4.340 0.000 0.000 0.221 451 R C 2.474 178.774 176.300 -0.000 0.000 1.154 451 R CA 0.592 56.691 56.100 -0.001 0.000 0.975 451 R CB -0.761 29.539 30.300 -0.001 0.000 0.869 451 R HN 0.119 nan 8.270 nan 0.000 0.437 452 V N 1.910 121.822 119.914 -0.002 0.000 2.370 452 V HA -0.301 3.819 4.120 0.000 0.000 0.252 452 V C 2.552 178.647 176.094 0.002 0.000 1.068 452 V CA 2.468 64.767 62.300 -0.002 0.000 1.061 452 V CB -0.991 30.829 31.823 -0.006 0.000 0.656 452 V HN 0.626 nan 8.190 nan 0.000 0.455 453 T N -2.960 111.595 114.554 0.001 0.000 2.904 453 T HA -0.151 4.199 4.350 0.000 0.000 0.267 453 T C 1.408 176.115 174.700 0.010 0.000 1.059 453 T CA 1.307 63.411 62.100 0.008 0.000 1.137 453 T CB -0.304 68.569 68.868 0.008 0.000 0.879 453 T HN 0.433 nan 8.240 nan 0.000 0.467 454 D N 1.913 122.317 120.400 0.006 0.000 2.087 454 D HA 0.044 4.684 4.640 0.000 0.000 0.218 454 D C 2.204 178.508 176.300 0.007 0.000 0.982 454 D CA 0.974 54.978 54.000 0.006 0.000 0.900 454 D CB -0.721 40.082 40.800 0.004 0.000 1.072 454 D HN 0.356 nan 8.370 nan 0.000 0.459 455 I N 0.735 121.308 120.570 0.005 0.000 2.267 455 I HA -0.405 3.766 4.170 0.000 0.000 0.239 455 I C 2.423 178.544 176.117 0.007 0.000 0.984 455 I CA 1.429 62.732 61.300 0.005 0.000 1.272 455 I CB -0.456 37.546 38.000 0.003 0.000 0.976 455 I HN 0.103 nan 8.210 nan 0.000 0.407 456 M N 0.286 119.892 119.600 0.009 0.000 2.086 456 M HA -0.101 4.379 4.480 0.000 0.000 0.261 456 M C 2.347 178.655 176.300 0.013 0.000 1.067 456 M CA 2.077 57.384 55.300 0.012 0.000 1.116 456 M CB -2.087 30.522 32.600 0.016 0.000 1.348 456 M HN 0.411 nan 8.290 nan 0.000 0.407 457 G N -0.050 108.759 108.800 0.014 0.000 2.776 457 G HA2 -0.085 3.875 3.960 0.000 0.000 0.209 457 G HA3 -0.085 3.875 3.960 0.000 0.000 0.209 457 G C 1.415 176.320 174.900 0.009 0.000 1.145 457 G CA 0.324 45.432 45.100 0.013 0.000 0.791 457 G HN 0.438 nan 8.290 nan 0.000 0.530 458 E N 0.532 120.737 120.200 0.008 0.000 2.132 458 E HA 0.009 4.359 4.350 0.000 0.000 0.193 458 E C 2.607 179.210 176.600 0.005 0.000 0.951 458 E CA 0.435 56.838 56.400 0.006 0.000 0.843 458 E CB -0.407 29.296 29.700 0.005 0.000 0.807 458 E HN 0.646 nan 8.360 nan 0.000 0.467 459 I N -0.667 119.906 120.570 0.006 0.000 2.439 459 I HA 0.012 4.182 4.170 0.000 0.000 0.251 459 I C 2.360 178.480 176.117 0.005 0.000 1.139 459 I CA 1.313 62.616 61.300 0.005 0.000 1.438 459 I CB -0.309 37.694 38.000 0.005 0.000 1.085 459 I HN -0.099 nan 8.210 nan 0.000 0.427 460 A N 2.173 124.997 122.820 0.006 0.000 1.902 460 A HA -0.192 4.128 4.320 0.000 0.000 0.217 460 A C 2.521 180.108 177.584 0.004 0.000 1.181 460 A CA 2.211 54.251 52.037 0.006 0.000 0.623 460 A CB -1.109 17.896 19.000 0.008 0.000 0.818 460 A HN 0.684 nan 8.150 nan 0.000 0.443 461 S N -0.469 115.234 115.700 0.004 0.000 2.507 461 S HA 0.253 4.723 4.470 0.000 0.000 0.235 461 S C 1.690 176.292 174.600 0.003 0.000 0.988 461 S CA 1.037 59.239 58.200 0.003 0.000 0.944 461 S CB -0.226 62.976 63.200 0.004 0.000 0.762 461 S HN 0.781 nan 8.310 nan 0.000 0.526 462 A N 1.712 124.533 122.820 0.003 0.000 1.901 462 A HA 0.279 4.599 4.320 0.000 0.000 0.210 462 A C 2.303 179.889 177.584 0.002 0.000 1.208 462 A CA 0.891 52.929 52.037 0.002 0.000 0.644 462 A CB -0.854 18.148 19.000 0.003 0.000 0.863 462 A HN 0.507 nan 8.150 nan 0.000 0.454 463 S N 0.279 115.981 115.700 0.002 0.000 2.474 463 S HA -0.132 4.338 4.470 0.000 0.000 0.235 463 S C 1.479 176.080 174.600 0.002 0.000 0.997 463 S CA 1.316 59.517 58.200 0.002 0.000 0.949 463 S CB -0.374 62.827 63.200 0.003 0.000 0.766 463 S HN 0.672 nan 8.310 nan 0.000 0.517 464 D N 1.290 121.690 120.400 0.002 0.000 2.149 464 D HA -0.123 4.517 4.640 0.000 0.000 0.198 464 D C 1.947 178.247 176.300 0.001 0.000 0.990 464 D CA 1.058 55.059 54.000 0.001 0.000 0.839 464 D CB 0.127 40.928 40.800 0.001 0.000 0.948 464 D HN 0.165 nan 8.370 nan 0.000 0.460 465 E N -0.458 119.743 120.200 0.001 0.000 2.415 465 E HA -0.044 4.307 4.350 0.000 0.000 0.197 465 E C 1.770 178.370 176.600 0.001 0.000 1.007 465 E CA 0.059 56.459 56.400 0.001 0.000 0.890 465 E CB 0.012 29.713 29.700 0.001 0.000 0.891 465 E HN 0.328 nan 8.360 nan 0.000 0.496 466 Q N 1.030 120.830 119.800 0.001 0.000 2.173 466 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 466 Q C 2.121 178.121 176.000 0.001 0.000 0.989 466 Q CA 2.068 57.871 55.803 0.001 0.000 0.872 466 Q CB -0.298 28.441 28.738 0.001 0.000 0.909 466 Q HN 0.129 nan 8.270 nan 0.000 0.420 467 S N -0.414 115.286 115.700 0.001 0.000 2.380 467 S HA -0.254 4.217 4.470 0.000 0.000 0.213 467 S C 1.875 176.475 174.600 0.000 0.000 1.037 467 S CA 1.477 59.677 58.200 0.000 0.000 1.034 467 S CB -0.539 62.661 63.200 0.000 0.000 1.022 467 S HN 0.559 nan 8.310 nan 0.000 0.418 468 R N 0.289 120.789 120.500 0.000 0.000 2.227 468 R HA -0.201 4.139 4.340 0.000 0.000 0.259 468 R C 2.220 178.520 176.300 0.000 0.000 1.139 468 R CA 2.264 58.364 56.100 0.000 0.000 0.969 468 R CB -1.321 28.979 30.300 0.000 0.000 0.903 468 R HN 0.567 nan 8.270 nan 0.000 0.452 469 G N 0.727 109.528 108.800 0.000 0.000 2.414 469 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 469 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 469 G C 1.512 176.412 174.900 0.000 0.000 1.188 469 G CA 0.706 45.806 45.100 0.000 0.000 0.783 469 G HN 0.413 nan 8.290 nan 0.000 0.537 470 I N 0.482 121.052 120.570 0.000 0.000 2.300 470 I HA -0.213 3.957 4.170 0.000 0.000 0.252 470 I C 2.342 178.459 176.117 0.000 0.000 1.119 470 I CA 1.747 63.048 61.300 0.000 0.000 1.384 470 I CB -0.007 37.993 38.000 0.000 0.000 1.062 470 I HN 0.182 nan 8.210 nan 0.000 0.426 471 D N -0.121 120.279 120.400 0.000 0.000 2.103 471 D HA -0.185 4.455 4.640 0.000 0.000 0.199 471 D C 2.101 178.401 176.300 -0.000 0.000 0.978 471 D CA 1.367 55.367 54.000 -0.000 0.000 0.829 471 D CB 0.025 40.825 40.800 -0.000 0.000 0.981 471 D HN 0.486 nan 8.370 nan 0.000 0.464 472 Q N 0.148 119.948 119.800 -0.000 0.000 2.046 472 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 472 Q C 2.498 178.498 176.000 -0.000 0.000 0.975 472 Q CA 0.868 56.671 55.803 -0.000 0.000 0.836 472 Q CB -0.010 28.727 28.738 -0.000 0.000 0.896 472 Q HN 0.119 nan 8.270 nan 0.000 0.428 473 V N 0.970 120.884 119.914 -0.000 0.000 2.231 473 V HA -0.305 3.815 4.120 0.000 0.000 0.248 473 V C 2.313 178.407 176.094 -0.000 0.000 1.054 473 V CA 2.224 64.524 62.300 0.000 0.000 1.015 473 V CB -1.388 30.435 31.823 0.000 0.000 0.638 473 V HN 0.638 nan 8.190 nan 0.000 0.444 474 G N -0.571 108.229 108.800 -0.000 0.000 2.547 474 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 474 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 474 G C 1.549 176.449 174.900 -0.000 0.000 1.140 474 G CA 1.536 46.636 45.100 -0.000 0.000 0.760 474 G HN 0.471 nan 8.290 nan 0.000 0.583 475 L N 0.414 121.637 121.223 -0.000 0.000 1.976 475 L HA -0.094 4.246 4.340 0.000 0.000 0.209 475 L C 3.501 180.371 176.870 -0.000 0.000 1.071 475 L CA 1.193 56.033 54.840 -0.000 0.000 0.746 475 L CB -0.716 41.343 42.059 -0.000 0.000 0.890 475 L HN 0.342 nan 8.230 nan 0.000 0.432 476 A N 0.374 123.194 122.820 -0.000 0.000 1.884 476 A HA -0.229 4.091 4.320 0.000 0.000 0.219 476 A C 2.079 179.663 177.584 -0.000 0.000 1.197 476 A CA 2.477 54.514 52.037 -0.000 0.000 0.637 476 A CB -1.217 17.783 19.000 -0.000 0.000 0.827 476 A HN 0.376 nan 8.150 nan 0.000 0.450 477 V N -2.576 117.338 119.914 -0.000 0.000 3.383 477 V HA 0.197 4.317 4.120 0.000 0.000 0.272 477 V C 2.179 178.273 176.094 -0.000 0.000 1.181 477 V CA 1.148 63.448 62.300 -0.000 0.000 1.171 477 V CB -1.728 30.095 31.823 -0.000 0.000 0.800 477 V HN 0.570 nan 8.190 nan 0.000 0.515 478 A N 0.842 123.662 122.820 -0.000 0.000 1.855 478 A HA -0.098 4.222 4.320 0.000 0.000 0.215 478 A C 2.206 179.790 177.584 -0.000 0.000 1.191 478 A CA 1.479 53.516 52.037 -0.000 0.000 0.613 478 A CB -0.471 18.529 19.000 -0.000 0.000 0.829 478 A HN 0.501 nan 8.150 nan 0.000 0.442 479 E N -0.242 119.958 120.200 -0.000 0.000 2.130 479 E HA -0.287 4.063 4.350 0.000 0.000 0.196 479 E C 1.845 178.445 176.600 -0.000 0.000 0.998 479 E CA 1.175 57.574 56.400 -0.000 0.000 0.806 479 E CB -0.694 29.006 29.700 -0.000 0.000 0.738 479 E HN 0.713 nan 8.360 nan 0.000 0.459 480 M N 0.996 120.596 119.600 -0.000 0.000 2.622 480 M HA -0.370 4.110 4.480 0.000 0.000 0.257 480 M C 1.760 178.060 176.300 -0.000 0.000 1.047 480 M CA 2.563 57.863 55.300 -0.000 0.000 1.054 480 M CB -0.365 32.234 32.600 -0.000 0.000 1.295 480 M HN -0.028 nan 8.290 nan 0.000 0.462 481 D N -0.920 119.480 120.400 -0.000 0.000 2.104 481 D HA -0.198 4.443 4.640 0.000 0.000 0.194 481 D C 1.998 178.298 176.300 -0.000 0.000 0.994 481 D CA 1.941 55.941 54.000 -0.000 0.000 0.830 481 D CB -0.199 40.601 40.800 -0.000 0.000 0.959 481 D HN 0.416 nan 8.370 nan 0.000 0.452 482 R N 0.051 120.550 120.500 -0.000 0.000 2.103 482 R HA -0.155 4.185 4.340 0.000 0.000 0.234 482 R C 2.212 178.511 176.300 -0.000 0.000 1.132 482 R CA 1.641 57.741 56.100 -0.000 0.000 0.925 482 R CB -0.874 29.425 30.300 -0.000 0.000 0.842 482 R HN 0.081 nan 8.270 nan 0.000 0.430 483 V N 1.096 121.010 119.914 -0.000 0.000 2.370 483 V HA -0.322 3.798 4.120 0.000 0.000 0.252 483 V C 2.188 178.282 176.094 -0.000 0.000 1.068 483 V CA 2.523 64.823 62.300 -0.000 0.000 1.061 483 V CB -0.547 31.276 31.823 -0.000 0.000 0.656 483 V HN 0.654 nan 8.190 nan 0.000 0.455 484 T N -1.339 113.215 114.554 -0.000 0.000 2.746 484 T HA -0.224 4.126 4.350 0.000 0.000 0.267 484 T C 1.888 176.588 174.700 -0.000 0.000 1.039 484 T CA 1.271 63.370 62.100 -0.000 0.000 1.142 484 T CB -0.255 68.613 68.868 -0.000 0.000 0.866 484 T HN 0.395 nan 8.240 nan 0.000 0.444 485 Q N 0.939 120.739 119.800 -0.000 0.000 2.084 485 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 485 Q C 2.624 178.623 176.000 -0.000 0.000 0.978 485 Q CA 1.150 56.952 55.803 -0.000 0.000 0.844 485 Q CB -0.459 28.278 28.738 -0.000 0.000 0.898 485 Q HN 0.540 nan 8.270 nan 0.000 0.426 486 Q N 0.656 120.456 119.800 -0.000 0.000 2.047 486 Q HA -0.192 4.148 4.340 0.000 0.000 0.211 486 Q C 1.773 177.773 176.000 -0.000 0.000 1.005 486 Q CA 1.434 57.237 55.803 -0.000 0.000 0.866 486 Q CB -0.499 28.238 28.738 -0.000 0.000 0.938 486 Q HN 0.441 nan 8.270 nan 0.000 0.414 487 N N 0.494 119.193 118.700 -0.000 0.000 2.058 487 N HA -0.117 4.623 4.740 0.000 0.000 0.191 487 N C 1.783 177.292 175.510 -0.000 0.000 1.037 487 N CA 1.465 54.515 53.050 -0.000 0.000 0.848 487 N CB -0.609 37.878 38.487 -0.000 0.000 1.021 487 N HN 0.292 nan 8.380 nan 0.000 0.422 488 A N 1.188 124.008 122.820 -0.000 0.000 1.958 488 A HA -0.150 4.170 4.320 0.000 0.000 0.221 488 A C 2.383 179.967 177.584 -0.000 0.000 1.178 488 A CA 2.357 54.393 52.037 -0.000 0.000 0.642 488 A CB -0.911 18.088 19.000 -0.000 0.000 0.816 488 A HN 0.379 nan 8.150 nan 0.000 0.453 489 A N -0.865 121.955 122.820 -0.000 0.000 1.855 489 A HA 0.019 4.340 4.320 0.000 0.000 0.215 489 A C 2.018 179.601 177.584 -0.001 0.000 1.191 489 A CA 1.673 53.709 52.037 -0.001 0.000 0.613 489 A CB -0.605 18.395 19.000 -0.001 0.000 0.829 489 A HN 0.409 nan 8.150 nan 0.000 0.442 490 L N -0.053 121.170 121.223 -0.001 0.000 2.013 490 L HA -0.183 4.157 4.340 0.000 0.000 0.212 490 L C 2.639 179.509 176.870 -0.001 0.000 1.073 490 L CA 1.725 56.564 54.840 -0.001 0.000 0.753 490 L CB -0.990 41.068 42.059 -0.001 0.000 0.890 490 L HN 0.226 nan 8.230 nan 0.000 0.432 491 V N -0.643 119.271 119.914 -0.001 0.000 2.469 491 V HA -0.256 3.864 4.120 0.000 0.000 0.251 491 V C 2.554 178.648 176.094 -0.001 0.000 1.064 491 V CA 1.448 63.748 62.300 -0.001 0.000 1.066 491 V CB -0.553 31.270 31.823 -0.000 0.000 0.667 491 V HN 0.438 nan 8.190 nan 0.000 0.461 492 E N -0.150 120.049 120.200 -0.001 0.000 2.028 492 E HA -0.243 4.107 4.350 0.000 0.000 0.191 492 E C 2.224 178.823 176.600 -0.001 0.000 0.988 492 E CA 1.408 57.807 56.400 -0.001 0.000 0.799 492 E CB -0.349 29.351 29.700 -0.001 0.000 0.755 492 E HN 0.588 nan 8.360 nan 0.000 0.447 493 Q N 1.015 120.814 119.800 -0.001 0.000 2.061 493 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 493 Q C 2.229 178.228 176.000 -0.001 0.000 0.984 493 Q CA 1.994 57.796 55.803 -0.001 0.000 0.846 493 Q CB -0.442 28.296 28.738 -0.001 0.000 0.902 493 Q HN 0.086 nan 8.270 nan 0.000 0.421 494 S N 0.274 115.974 115.700 -0.001 0.000 2.359 494 S HA -0.269 4.201 4.470 0.000 0.000 0.223 494 S C 1.941 176.540 174.600 -0.001 0.000 1.039 494 S CA 1.354 59.553 58.200 -0.001 0.000 1.042 494 S CB -0.869 62.331 63.200 -0.001 0.000 0.915 494 S HN 0.623 nan 8.310 nan 0.000 0.439 495 A N 1.542 124.361 122.820 -0.001 0.000 1.908 495 A HA 0.007 4.327 4.320 0.000 0.000 0.218 495 A C 2.376 179.960 177.584 -0.001 0.000 1.181 495 A CA 1.941 53.977 52.037 -0.001 0.000 0.627 495 A CB -1.151 17.849 19.000 -0.001 0.000 0.818 495 A HN 0.558 nan 8.150 nan 0.000 0.445 496 A N -0.323 122.496 122.820 -0.001 0.000 1.930 496 A HA 0.200 4.520 4.320 0.000 0.000 0.217 496 A C 2.494 180.077 177.584 -0.001 0.000 1.175 496 A CA 2.018 54.054 52.037 -0.001 0.000 0.627 496 A CB -1.007 17.992 19.000 -0.001 0.000 0.815 496 A HN 1.026 nan 8.150 nan 0.000 0.443 497 A N 0.168 122.987 122.820 -0.001 0.000 1.841 497 A HA 0.105 4.425 4.320 0.000 0.000 0.216 497 A C 2.576 180.159 177.584 -0.002 0.000 1.199 497 A CA 2.619 54.655 52.037 -0.002 0.000 0.621 497 A CB -1.451 17.548 19.000 -0.002 0.000 0.835 497 A HN 1.258 nan 8.150 nan 0.000 0.445 498 A N -0.163 122.656 122.820 -0.001 0.000 1.882 498 A HA -0.128 4.192 4.320 0.000 0.000 0.220 498 A C 2.597 180.181 177.584 -0.001 0.000 1.253 498 A CA 3.588 55.624 52.037 -0.001 0.000 0.664 498 A CB -1.490 17.509 19.000 -0.001 0.000 0.838 498 A HN 1.453 nan 8.150 nan 0.000 0.460 499 A N -0.716 122.103 122.820 -0.001 0.000 1.892 499 A HA 0.052 4.372 4.320 0.000 0.000 0.218 499 A C 2.597 180.180 177.584 -0.001 0.000 1.188 499 A CA 2.962 54.999 52.037 -0.001 0.000 0.631 499 A CB -1.297 17.702 19.000 -0.001 0.000 0.822 499 A HN 1.435 nan 8.150 nan 0.000 0.447 500 A N -0.147 122.673 122.820 -0.001 0.000 1.873 500 A HA -0.135 4.185 4.320 0.000 0.000 0.218 500 A C 2.203 179.785 177.584 -0.002 0.000 1.193 500 A CA 1.736 53.772 52.037 -0.002 0.000 0.629 500 A CB -0.789 18.210 19.000 -0.002 0.000 0.826 500 A HN 0.521 nan 8.150 nan 0.000 0.447 501 L N -1.290 119.931 121.223 -0.002 0.000 2.042 501 L HA -0.218 4.122 4.340 0.000 0.000 0.210 501 L C 2.636 179.505 176.870 -0.002 0.000 1.076 501 L CA 1.810 56.649 54.840 -0.003 0.000 0.749 501 L CB -0.755 41.302 42.059 -0.003 0.000 0.893 501 L HN 0.369 nan 8.230 nan 0.000 0.432 502 E N 0.230 120.429 120.200 -0.002 0.000 2.097 502 E HA -0.275 4.075 4.350 0.000 0.000 0.196 502 E C 2.135 178.734 176.600 -0.001 0.000 1.000 502 E CA 1.626 58.026 56.400 -0.001 0.000 0.804 502 E CB -0.003 29.697 29.700 -0.001 0.000 0.740 502 E HN 0.423 nan 8.360 nan 0.000 0.454 503 E N -0.520 119.679 120.200 -0.001 0.000 2.216 503 E HA -0.147 4.203 4.350 0.000 0.000 0.192 503 E C 1.910 178.510 176.600 -0.001 0.000 0.973 503 E CA 0.517 56.917 56.400 -0.001 0.000 0.851 503 E CB 0.004 29.704 29.700 -0.000 0.000 0.804 503 E HN 0.117 nan 8.360 nan 0.000 0.477 504 Q N 1.130 120.929 119.800 -0.002 0.000 2.181 504 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 504 Q C 1.816 177.814 176.000 -0.004 0.000 0.980 504 Q CA 2.015 57.816 55.803 -0.003 0.000 0.862 504 Q CB -0.461 28.275 28.738 -0.004 0.000 0.905 504 Q HN 0.343 nan 8.270 nan 0.000 0.429 505 A N -0.195 122.623 122.820 -0.004 0.000 1.845 505 A HA -0.212 4.109 4.320 0.000 0.000 0.215 505 A C 2.279 179.862 177.584 -0.003 0.000 1.195 505 A CA 2.400 54.434 52.037 -0.004 0.000 0.616 505 A CB -1.304 17.694 19.000 -0.003 0.000 0.832 505 A HN 0.620 nan 8.150 nan 0.000 0.443 506 S N 0.139 115.839 115.700 -0.001 0.000 2.374 506 S HA -0.314 4.156 4.470 0.000 0.000 0.227 506 S C 1.982 176.583 174.600 0.002 0.000 1.037 506 S CA 1.774 59.975 58.200 0.001 0.000 1.024 506 S CB -0.566 62.635 63.200 0.002 0.000 0.861 506 S HN 0.515 nan 8.310 nan 0.000 0.456 507 R N 1.130 121.631 120.500 0.000 0.000 2.134 507 R HA -0.100 4.240 4.340 0.000 0.000 0.248 507 R C 1.915 178.215 176.300 -0.001 0.000 1.143 507 R CA 1.812 57.912 56.100 0.000 0.000 0.957 507 R CB -1.096 29.203 30.300 -0.001 0.000 0.867 507 R HN 0.466 nan 8.270 nan 0.000 0.441 508 L N -0.339 120.881 121.223 -0.004 0.000 2.013 508 L HA -0.029 4.311 4.340 0.000 0.000 0.204 508 L C 2.596 179.463 176.870 -0.005 0.000 1.081 508 L CA 2.488 57.323 54.840 -0.009 0.000 0.751 508 L CB -1.669 40.381 42.059 -0.015 0.000 0.901 508 L HN 0.512 nan 8.230 nan 0.000 0.440 509 T N -1.088 113.464 114.554 -0.003 0.000 2.755 509 T HA -0.327 4.023 4.350 0.000 0.000 0.266 509 T C 1.510 176.217 174.700 0.011 0.000 1.041 509 T CA 1.909 64.011 62.100 0.003 0.000 1.147 509 T CB -0.690 68.180 68.868 0.004 0.000 0.847 509 T HN 0.640 nan 8.240 nan 0.000 0.478 510 E N 1.628 121.835 120.200 0.011 0.000 2.112 510 E HA 0.163 4.513 4.350 0.000 0.000 0.190 510 E C 2.528 179.144 176.600 0.026 0.000 0.979 510 E CA 0.676 57.086 56.400 0.018 0.000 0.814 510 E CB -0.662 29.046 29.700 0.014 0.000 0.762 510 E HN 0.621 nan 8.360 nan 0.000 0.460 511 A N 1.831 124.663 122.820 0.020 0.000 1.883 511 A HA -0.143 4.177 4.320 0.000 0.000 0.217 511 A C 2.563 180.176 177.584 0.048 0.000 1.186 511 A CA 1.761 53.815 52.037 0.028 0.000 0.624 511 A CB -1.040 17.965 19.000 0.008 0.000 0.822 511 A HN 0.190 nan 8.150 nan 0.000 0.444 512 V N 0.060 119.990 119.914 0.026 0.000 2.380 512 V HA -0.317 3.803 4.120 0.000 0.000 0.251 512 V C 2.983 179.136 176.094 0.098 0.000 1.063 512 V CA 2.029 64.353 62.300 0.040 0.000 1.055 512 V CB -1.486 30.344 31.823 0.012 0.000 0.657 512 V HN 0.635 nan 8.190 nan 0.000 0.455 513 A N 0.594 123.455 122.820 0.068 0.000 1.902 513 A HA -0.149 4.171 4.320 0.000 0.000 0.217 513 A C 2.452 180.082 177.584 0.077 0.000 1.181 513 A CA 2.307 54.383 52.037 0.064 0.000 0.623 513 A CB -0.731 18.293 19.000 0.040 0.000 0.818 513 A HN 0.660 nan 8.150 nan 0.000 0.443 514 V N -3.385 116.581 119.914 0.087 0.000 2.270 514 V HA -0.172 3.948 4.120 0.000 0.000 0.245 514 V C 2.256 178.419 176.094 0.115 0.000 1.043 514 V CA 2.029 64.378 62.300 0.081 0.000 1.014 514 V CB -1.254 30.613 31.823 0.074 0.000 0.645 514 V HN 0.414 nan 8.190 nan 0.000 0.447 515 F N 1.580 121.530 119.950 -0.000 0.000 2.307 515 F HA -0.069 4.458 4.527 0.000 0.000 0.301 515 F C 2.439 178.239 175.800 -0.000 0.000 1.076 515 F CA 1.955 59.955 58.000 -0.000 0.000 1.383 515 F CB -0.164 38.836 39.000 -0.000 0.000 1.055 515 F HN 0.136 nan 8.300 nan 0.000 0.526 516 R N 0.359 120.978 120.500 0.197 0.000 2.115 516 R HA -0.051 4.289 4.340 0.000 0.000 0.226 516 R C 1.824 178.123 176.300 -0.001 0.000 1.100 516 R CA 1.526 57.690 56.100 0.107 0.000 0.980 516 R CB -0.426 29.936 30.300 0.104 0.000 0.875 516 R HN 0.300 nan 8.270 nan 0.000 0.445 517 I N -0.024 120.540 120.570 -0.011 0.000 2.685 517 I HA -0.017 4.153 4.170 0.000 0.000 0.251 517 I C 1.717 177.790 176.117 -0.074 0.000 1.102 517 I CA 0.645 61.926 61.300 -0.032 0.000 1.442 517 I CB -1.242 36.751 38.000 -0.012 0.000 1.194 517 I HN 0.277 nan 8.210 nan 0.000 0.448 518 Q N 2.117 121.870 119.800 -0.078 0.000 2.594 518 Q HA -0.123 4.217 4.340 0.000 0.000 0.215 518 Q C 0.254 176.109 176.000 -0.242 0.000 0.962 518 Q CA 1.031 56.766 55.803 -0.112 0.000 1.003 518 Q CB -0.244 28.459 28.738 -0.057 0.000 1.000 518 Q HN 0.734 nan 8.270 nan 0.000 0.571 519 Q N -2.036 117.600 119.800 -0.273 0.000 2.375 519 Q HA 0.341 4.681 4.340 0.000 0.000 0.261 519 Q C -0.191 175.681 176.000 -0.213 0.000 0.741 519 Q CA 0.451 56.037 55.803 -0.361 0.000 1.041 519 Q CB -0.520 27.734 28.738 -0.807 0.000 1.393 519 Q HN 0.574 nan 8.270 nan 0.000 0.369 520 Q N 0.000 119.722 119.800 -0.130 0.000 2.315 520 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 520 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 520 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 520 Q HN 0.000 nan 8.270 nan 0.000 0.481