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 2fhh_1_C DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.740 174.700 0.066 0.000 1.109 301 T CA 0.000 62.130 62.100 0.050 0.000 1.349 301 T CB 0.000 68.898 68.868 0.051 0.000 0.612 302 T N 2.871 117.466 114.554 0.068 0.000 3.071 302 T HA 0.590 4.940 4.350 0.000 0.000 0.311 302 T C -1.035 173.713 174.700 0.080 0.000 1.042 302 T CA -0.684 61.465 62.100 0.082 0.000 1.028 302 T CB 0.863 69.788 68.868 0.094 0.000 1.068 302 T HN 0.439 nan 8.240 nan 0.000 0.451 303 I N 2.868 123.489 120.570 0.086 0.000 2.530 303 I HA 0.710 4.880 4.170 0.000 0.000 0.297 303 I C -0.308 175.869 176.117 0.099 0.000 1.011 303 I CA -1.132 60.222 61.300 0.089 0.000 1.107 303 I CB 1.745 39.802 38.000 0.094 0.000 1.285 303 I HN 0.374 nan 8.210 nan 0.000 0.436 304 V N 4.309 124.287 119.914 0.105 0.000 2.925 304 V HA 0.898 5.018 4.120 0.000 0.000 0.311 304 V C -0.830 175.340 176.094 0.126 0.000 1.104 304 V CA -0.442 61.928 62.300 0.117 0.000 0.954 304 V CB 2.235 34.133 31.823 0.125 0.000 1.022 304 V HN 0.935 nan 8.190 nan 0.000 0.427 305 A N 6.004 128.904 122.820 0.133 0.000 2.374 305 A HA 0.901 5.222 4.320 0.000 0.000 0.305 305 A C -1.581 176.101 177.584 0.164 0.000 1.053 305 A CA -0.499 51.623 52.037 0.143 0.000 0.726 305 A CB 1.390 20.470 19.000 0.132 0.000 1.229 305 A HN 0.769 nan 8.150 nan 0.000 0.431 306 L N 1.374 122.714 121.223 0.196 0.000 2.362 306 L HA 0.568 4.908 4.340 0.000 0.000 0.271 306 L C -0.092 176.938 176.870 0.266 0.000 1.002 306 L CA -0.697 54.296 54.840 0.255 0.000 0.818 306 L CB 2.432 44.677 42.059 0.311 0.000 1.298 306 L HN 0.771 nan 8.230 nan 0.000 0.420 307 K N 2.373 122.947 120.400 0.290 0.000 2.265 307 K HA 0.461 4.782 4.320 0.000 0.000 0.267 307 K C -1.417 175.373 176.600 0.317 0.000 0.994 307 K CA -0.459 55.955 56.287 0.212 0.000 0.860 307 K CB 1.062 33.660 32.500 0.162 0.000 1.099 307 K HN 0.416 nan 8.250 nan 0.000 0.448 308 Y N 2.119 122.515 120.300 0.160 0.000 2.633 308 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 308 Y C -2.056 173.895 175.900 0.085 0.000 1.045 308 Y CA -2.647 55.512 58.100 0.099 0.000 1.098 308 Y CB 0.507 39.007 38.460 0.067 0.000 1.296 308 Y HN 0.416 nan 8.280 nan 0.000 0.494 309 P HA -0.230 nan 4.420 nan 0.000 0.217 309 P C 1.483 178.815 177.300 0.055 0.000 1.162 309 P CA 2.964 66.135 63.100 0.119 0.000 0.901 309 P CB -0.410 31.383 31.700 0.156 0.000 0.793 310 G N -1.061 107.819 108.800 0.133 0.000 2.433 310 G HA2 0.115 4.075 3.960 0.000 0.000 0.216 310 G HA3 0.115 4.075 3.960 0.000 0.000 0.216 310 G C 1.014 175.837 174.900 -0.128 0.000 1.186 310 G CA 1.354 46.500 45.100 0.077 0.000 0.779 310 G HN 0.637 nan 8.290 nan 0.000 0.543 311 G N -1.576 106.759 108.800 -0.774 0.000 2.929 311 G HA2 0.495 4.455 3.960 0.000 0.000 0.123 311 G HA3 0.495 4.455 3.960 0.000 0.000 0.123 311 G C -1.316 173.206 174.900 -0.631 0.000 1.212 311 G CA 0.442 45.315 45.100 -0.379 0.000 1.238 311 G HN 1.057 nan 8.290 nan 0.000 0.617 312 V N -1.908 117.853 119.914 -0.254 0.000 3.007 312 V HA 0.878 4.999 4.120 0.000 0.000 0.311 312 V C -0.968 175.254 176.094 0.214 0.000 1.120 312 V CA -1.018 61.284 62.300 0.003 0.000 0.980 312 V CB 1.356 33.224 31.823 0.074 0.000 1.033 312 V HN 1.210 nan 8.190 nan 0.000 0.429 313 V N 4.763 124.845 119.914 0.280 0.000 2.656 313 V HA 0.786 4.906 4.120 0.000 0.000 0.307 313 V C -0.576 175.625 176.094 0.180 0.000 1.051 313 V CA -0.550 61.894 62.300 0.241 0.000 0.893 313 V CB 1.808 33.780 31.823 0.249 0.000 0.999 313 V HN 1.123 nan 8.190 nan 0.000 0.426 314 M N 6.498 126.185 119.600 0.145 0.000 2.395 314 M HA 0.890 5.370 4.480 0.000 0.000 0.307 314 M C -0.961 175.400 176.300 0.102 0.000 1.091 314 M CA -0.331 55.046 55.300 0.127 0.000 0.919 314 M CB 1.845 34.522 32.600 0.128 0.000 1.662 314 M HN 0.864 nan 8.290 nan 0.000 0.440 315 A N 3.035 125.913 122.820 0.098 0.000 2.520 315 A HA 0.915 5.235 4.320 0.000 0.000 0.298 315 A C -0.934 176.697 177.584 0.078 0.000 1.051 315 A CA -0.434 51.651 52.037 0.081 0.000 0.690 315 A CB 1.753 20.803 19.000 0.083 0.000 1.281 315 A HN 0.985 nan 8.150 nan 0.000 0.402 316 G N 1.156 109.992 108.800 0.061 0.000 2.659 316 G HA2 0.581 4.541 3.960 0.000 0.000 0.296 316 G HA3 0.581 4.541 3.960 0.000 0.000 0.296 316 G C -0.717 174.212 174.900 0.048 0.000 1.369 316 G CA -0.245 44.890 45.100 0.058 0.000 0.937 316 G HN 0.906 nan 8.290 nan 0.000 0.485 317 D N -0.214 120.216 120.400 0.050 0.000 2.273 317 D HA 0.067 4.707 4.640 0.000 0.000 0.247 317 D C 0.150 176.462 176.300 0.021 0.000 1.313 317 D CA -0.256 53.767 54.000 0.039 0.000 0.974 317 D CB 0.953 41.772 40.800 0.032 0.000 1.157 317 D HN 0.492 nan 8.370 nan 0.000 0.533 318 R N -0.914 119.592 120.500 0.010 0.000 2.572 318 R HA 0.201 4.541 4.340 0.000 0.000 0.370 318 R C 0.407 176.704 176.300 -0.005 0.000 1.005 318 R CA -0.686 55.414 56.100 -0.000 0.000 1.146 318 R CB -0.149 30.147 30.300 -0.006 0.000 1.390 318 R HN 0.234 nan 8.270 nan 0.000 0.553 319 R N 2.147 122.645 120.500 -0.003 0.000 2.594 319 R HA 0.154 4.494 4.340 0.000 0.000 0.272 319 R C -0.544 175.757 176.300 0.003 0.000 1.074 319 R CA 0.341 56.437 56.100 -0.006 0.000 1.105 319 R CB 0.761 31.055 30.300 -0.009 0.000 1.008 319 R HN 0.151 nan 8.270 nan 0.000 0.472 320 S N 2.279 117.979 115.700 0.000 0.000 2.733 320 S HA 0.377 4.847 4.470 0.000 0.000 0.294 320 S C -1.001 173.600 174.600 0.001 0.000 1.149 320 S CA -0.525 57.678 58.200 0.005 0.000 1.034 320 S CB 1.473 64.677 63.200 0.006 0.000 1.015 320 S HN 0.710 nan 8.310 nan 0.000 0.486 321 T N 2.105 116.661 114.554 0.003 0.000 2.930 321 T HA 0.630 4.980 4.350 0.000 0.000 0.290 321 T C -1.310 173.391 174.700 0.001 0.000 1.052 321 T CA -0.406 61.694 62.100 0.000 0.000 1.017 321 T CB 1.902 70.770 68.868 0.000 0.000 1.137 321 T HN 0.793 nan 8.240 nan 0.000 0.511 322 Q N 2.116 121.916 119.800 -0.001 0.000 2.878 322 Q HA 0.497 4.837 4.340 0.000 0.000 0.232 322 Q C 0.184 176.183 176.000 -0.001 0.000 0.893 322 Q CA 0.098 55.900 55.803 -0.001 0.000 0.742 322 Q CB 0.252 28.988 28.738 -0.002 0.000 1.354 322 Q HN 1.372 nan 8.270 nan 0.000 0.466 323 G N 3.406 112.206 108.800 0.000 0.000 2.498 323 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 323 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 323 G C -0.320 174.580 174.900 0.001 0.000 1.170 323 G CA -0.029 45.072 45.100 0.001 0.000 0.944 323 G HN 0.870 nan 8.290 nan 0.000 0.567 324 N N -0.089 118.611 118.700 -0.001 0.000 2.839 324 N HA 0.470 5.210 4.740 0.000 0.000 0.314 324 N C 0.020 175.526 175.510 -0.006 0.000 1.449 324 N CA -0.274 52.774 53.050 -0.003 0.000 1.050 324 N CB 0.627 39.112 38.487 -0.003 0.000 1.364 324 N HN 0.507 nan 8.380 nan 0.000 0.512 325 M N 1.950 121.547 119.600 -0.006 0.000 2.106 325 M HA 0.345 4.825 4.480 0.000 0.000 0.288 325 M C -1.248 175.047 176.300 -0.008 0.000 0.941 325 M CA -0.713 54.583 55.300 -0.007 0.000 0.934 325 M CB 1.962 34.558 32.600 -0.006 0.000 1.551 325 M HN 0.142 nan 8.290 nan 0.000 0.437 326 I N 3.310 123.874 120.570 -0.011 0.000 2.668 326 I HA -0.069 4.101 4.170 0.000 0.000 0.285 326 I C 1.106 177.217 176.117 -0.010 0.000 1.168 326 I CA 0.788 62.080 61.300 -0.012 0.000 1.424 326 I CB 0.897 38.886 38.000 -0.018 0.000 1.377 326 I HN 0.758 nan 8.210 nan 0.000 0.560 327 S N 3.137 118.833 115.700 -0.008 0.000 2.733 327 S HA 0.495 4.965 4.470 0.000 0.000 0.247 327 S C 0.261 174.858 174.600 -0.005 0.000 1.043 327 S CA -0.004 58.193 58.200 -0.006 0.000 1.066 327 S CB 0.507 63.704 63.200 -0.004 0.000 1.045 327 S HN 0.794 nan 8.310 nan 0.000 0.586 328 G N 1.280 110.076 108.800 -0.007 0.000 2.768 328 G HA2 0.547 4.507 3.960 0.000 0.000 0.297 328 G HA3 0.547 4.507 3.960 0.000 0.000 0.297 328 G C -0.361 174.531 174.900 -0.013 0.000 1.430 328 G CA -1.032 44.064 45.100 -0.007 0.000 1.030 328 G HN 0.206 nan 8.290 nan 0.000 0.553 329 R N 0.448 120.938 120.500 -0.017 0.000 2.541 329 R HA 0.267 4.607 4.340 0.000 0.000 0.332 329 R C -0.397 175.885 176.300 -0.029 0.000 0.951 329 R CA -0.052 56.031 56.100 -0.028 0.000 1.136 329 R CB 0.941 31.219 30.300 -0.037 0.000 1.449 329 R HN 0.466 nan 8.270 nan 0.000 0.531 330 D N 0.375 120.765 120.400 -0.017 0.000 2.822 330 D HA 0.058 4.699 4.640 0.000 0.000 0.327 330 D C -0.238 176.058 176.300 -0.006 0.000 1.577 330 D CA -0.319 53.673 54.000 -0.013 0.000 0.785 330 D CB 0.057 40.851 40.800 -0.010 0.000 1.199 330 D HN -0.133 nan 8.370 nan 0.000 0.443 331 V N 1.284 121.195 119.914 -0.005 0.000 2.637 331 V HA 0.210 4.330 4.120 0.000 0.000 0.296 331 V C 1.010 177.090 176.094 -0.025 0.000 1.046 331 V CA -0.344 61.955 62.300 -0.001 0.000 1.066 331 V CB 0.946 32.776 31.823 0.011 0.000 0.968 331 V HN 0.101 nan 8.190 nan 0.000 0.483 332 R N 4.353 124.822 120.500 -0.052 0.000 2.296 332 R HA 0.251 4.592 4.340 0.000 0.000 0.327 332 R C 0.410 176.554 176.300 -0.261 0.000 1.137 332 R CA -0.214 55.794 56.100 -0.152 0.000 1.020 332 R CB 0.443 30.627 30.300 -0.193 0.000 1.110 332 R HN 0.675 nan 8.270 nan 0.000 0.499 333 K N 0.595 120.894 120.400 -0.168 0.000 2.393 333 K HA 0.122 4.442 4.320 0.000 0.000 0.193 333 K C 0.333 176.844 176.600 -0.147 0.000 1.026 333 K CA 0.376 56.604 56.287 -0.099 0.000 1.064 333 K CB 0.748 33.251 32.500 0.006 0.000 0.833 333 K HN 0.132 nan 8.250 nan 0.000 0.521 334 V N 1.570 121.315 119.914 -0.282 0.000 2.448 334 V HA 0.315 4.436 4.120 0.000 0.000 0.295 334 V C -1.034 174.879 176.094 -0.303 0.000 1.025 334 V CA -0.947 61.259 62.300 -0.157 0.000 0.859 334 V CB 0.737 32.540 31.823 -0.034 0.000 0.988 334 V HN 0.028 nan 8.190 nan 0.000 0.431 335 Y N 3.492 123.839 120.300 0.078 0.000 2.485 335 Y HA 0.601 5.151 4.550 0.000 0.000 0.345 335 Y C 0.218 176.162 175.900 0.074 0.000 0.998 335 Y CA -0.864 57.279 58.100 0.072 0.000 1.059 335 Y CB 2.094 40.603 38.460 0.082 0.000 1.234 335 Y HN 0.465 nan 8.280 nan 0.000 0.461 336 I N 2.906 123.605 120.570 0.214 0.000 2.269 336 I HA 0.066 4.236 4.170 0.000 0.000 0.293 336 I C 0.687 176.877 176.117 0.121 0.000 1.106 336 I CA 0.179 61.559 61.300 0.134 0.000 1.248 336 I CB 0.696 38.739 38.000 0.072 0.000 1.444 336 I HN 0.846 nan 8.210 nan 0.000 0.497 337 T N 3.907 118.533 114.554 0.120 0.000 2.701 337 T HA -0.095 4.256 4.350 0.000 0.000 0.263 337 T C 0.459 175.142 174.700 -0.028 0.000 1.040 337 T CA 1.359 63.486 62.100 0.044 0.000 1.147 337 T CB -0.116 68.779 68.868 0.046 0.000 0.865 337 T HN 0.786 nan 8.240 nan 0.000 0.426 338 D N -0.771 119.626 120.400 -0.005 0.000 2.895 338 D HA 0.203 4.844 4.640 0.000 0.000 0.320 338 D C 0.096 176.383 176.300 -0.022 0.000 1.249 338 D CA -0.653 53.340 54.000 -0.012 0.000 0.997 338 D CB -0.065 40.728 40.800 -0.012 0.000 1.430 338 D HN -0.220 nan 8.370 nan 0.000 0.558 339 D N -1.196 119.166 120.400 -0.064 0.000 2.221 339 D HA -0.147 4.493 4.640 0.000 0.000 0.204 339 D C 0.461 176.464 176.300 -0.496 0.000 0.982 339 D CA 1.505 55.342 54.000 -0.273 0.000 0.857 339 D CB 0.092 40.700 40.800 -0.320 0.000 0.934 339 D HN 0.397 nan 8.370 nan 0.000 0.475 340 Y N -0.558 119.776 120.300 0.056 0.000 2.675 340 Y HA 0.181 4.732 4.550 0.000 0.000 0.248 340 Y C 0.046 176.024 175.900 0.129 0.000 1.161 340 Y CA -0.207 57.944 58.100 0.085 0.000 1.203 340 Y CB 1.126 39.640 38.460 0.090 0.000 1.262 340 Y HN -0.279 nan 8.280 nan 0.000 0.544 341 T N 0.717 115.394 114.554 0.206 0.000 2.879 341 T HA 0.765 5.116 4.350 0.000 0.000 0.290 341 T C -0.457 174.349 174.700 0.177 0.000 0.993 341 T CA -0.698 61.538 62.100 0.227 0.000 0.975 341 T CB 1.695 70.689 68.868 0.211 0.000 0.981 341 T HN 0.126 nan 8.240 nan 0.000 0.439 342 A N 2.154 125.092 122.820 0.198 0.000 2.330 342 A HA 0.845 5.165 4.320 0.000 0.000 0.327 342 A C 0.007 177.720 177.584 0.215 0.000 1.155 342 A CA -0.783 51.365 52.037 0.185 0.000 0.803 342 A CB 1.437 20.529 19.000 0.153 0.000 1.208 342 A HN 0.702 nan 8.150 nan 0.000 0.477 343 T N 1.203 115.897 114.554 0.233 0.000 2.841 343 T HA 0.632 4.983 4.350 0.000 0.000 0.285 343 T C 0.044 174.885 174.700 0.234 0.000 0.991 343 T CA 0.198 62.430 62.100 0.219 0.000 0.966 343 T CB 0.812 69.819 68.868 0.233 0.000 0.962 343 T HN 1.237 nan 8.240 nan 0.000 0.438 344 G N 3.349 112.256 108.800 0.178 0.000 2.432 344 G HA2 0.719 4.679 3.960 0.000 0.000 0.331 344 G HA3 0.719 4.679 3.960 0.000 0.000 0.331 344 G C -1.131 173.863 174.900 0.157 0.000 1.170 344 G CA -0.871 44.331 45.100 0.170 0.000 0.943 344 G HN 0.828 nan 8.290 nan 0.000 0.483 345 I N -0.982 119.691 120.570 0.171 0.000 2.607 345 I HA 0.789 4.959 4.170 0.000 0.000 0.290 345 I C -0.086 176.112 176.117 0.135 0.000 1.129 345 I CA -1.829 59.571 61.300 0.165 0.000 1.042 345 I CB 1.572 39.703 38.000 0.218 0.000 1.242 345 I HN 0.702 nan 8.210 nan 0.000 0.421 346 A N 3.295 126.185 122.820 0.117 0.000 2.384 346 A HA 1.072 5.392 4.320 0.000 0.000 0.312 346 A C 0.464 178.093 177.584 0.075 0.000 1.113 346 A CA -0.063 52.028 52.037 0.089 0.000 0.779 346 A CB 0.993 20.043 19.000 0.083 0.000 1.307 346 A HN 2.257 nan 8.150 nan 0.000 0.436 347 G N -0.430 108.402 108.800 0.054 0.000 2.601 347 G HA2 -0.014 3.946 3.960 0.000 0.000 0.224 347 G HA3 -0.014 3.946 3.960 0.000 0.000 0.224 347 G C 0.048 174.957 174.900 0.015 0.000 1.171 347 G CA -0.079 45.042 45.100 0.034 0.000 1.009 347 G HN 1.427 nan 8.290 nan 0.000 0.589 348 T N 2.348 116.896 114.554 -0.009 0.000 2.751 348 T HA 0.491 4.841 4.350 0.000 0.000 0.290 348 T C 1.750 176.426 174.700 -0.041 0.000 0.919 348 T CA 1.100 63.181 62.100 -0.031 0.000 1.136 348 T CB 1.035 69.870 68.868 -0.056 0.000 0.875 348 T HN 1.590 nan 8.240 nan 0.000 0.532 349 A N 4.477 127.286 122.820 -0.019 0.000 1.884 349 A HA -0.126 4.195 4.320 0.000 0.000 0.219 349 A C 2.597 180.162 177.584 -0.032 0.000 1.197 349 A CA 2.062 54.095 52.037 -0.007 0.000 0.637 349 A CB -1.195 17.808 19.000 0.003 0.000 0.827 349 A HN 0.927 nan 8.150 nan 0.000 0.450 350 A N -0.984 121.806 122.820 -0.051 0.000 1.948 350 A HA -0.022 4.298 4.320 0.000 0.000 0.220 350 A C 2.224 179.732 177.584 -0.128 0.000 1.177 350 A CA 2.123 54.118 52.037 -0.070 0.000 0.636 350 A CB -0.847 18.114 19.000 -0.066 0.000 0.815 350 A HN 0.520 nan 8.150 nan 0.000 0.449 351 V N -0.622 119.178 119.914 -0.190 0.000 2.379 351 V HA -0.086 4.034 4.120 0.000 0.000 0.243 351 V C 2.991 178.834 176.094 -0.418 0.000 1.035 351 V CA 1.432 63.502 62.300 -0.384 0.000 1.035 351 V CB -1.426 30.117 31.823 -0.467 0.000 0.673 351 V HN 0.590 nan 8.190 nan 0.000 0.457 352 A N 0.604 123.304 122.820 -0.201 0.000 1.884 352 A HA -0.229 4.091 4.320 0.000 0.000 0.219 352 A C 2.397 179.990 177.584 0.014 0.000 1.197 352 A CA 2.649 54.676 52.037 -0.017 0.000 0.637 352 A CB -0.989 18.049 19.000 0.063 0.000 0.827 352 A HN 0.340 nan 8.150 nan 0.000 0.450 353 V N -0.098 119.813 119.914 -0.004 0.000 2.343 353 V HA -0.254 3.866 4.120 0.000 0.000 0.247 353 V C 2.540 178.569 176.094 -0.108 0.000 1.051 353 V CA 2.254 64.536 62.300 -0.030 0.000 1.036 353 V CB -0.753 31.080 31.823 0.017 0.000 0.654 353 V HN 0.686 nan 8.190 nan 0.000 0.451 354 E N -0.520 119.619 120.200 -0.102 0.000 2.106 354 E HA -0.173 4.177 4.350 0.000 0.000 0.192 354 E C 2.213 178.816 176.600 0.005 0.000 0.984 354 E CA 1.061 57.410 56.400 -0.084 0.000 0.806 354 E CB -0.068 29.559 29.700 -0.123 0.000 0.750 354 E HN 0.497 nan 8.360 nan 0.000 0.458 355 F N 1.223 121.112 119.950 -0.101 0.000 2.043 355 F HA -0.227 4.300 4.527 0.000 0.000 0.297 355 F C 2.535 178.265 175.800 -0.118 0.000 1.121 355 F CA 1.192 59.122 58.000 -0.117 0.000 1.199 355 F CB -1.427 37.488 39.000 -0.141 0.000 0.968 355 F HN 0.058 nan 8.300 nan 0.000 0.478 356 A N -0.208 122.629 122.820 0.028 0.000 1.859 356 A HA -0.283 4.037 4.320 0.000 0.000 0.217 356 A C 2.419 179.913 177.584 -0.150 0.000 1.198 356 A CA 2.252 54.185 52.037 -0.174 0.000 0.629 356 A CB -1.020 17.512 19.000 -0.780 0.000 0.830 356 A HN 0.333 nan 8.150 nan 0.000 0.446 357 R N -1.271 119.107 120.500 -0.204 0.000 2.083 357 R HA -0.164 4.176 4.340 0.000 0.000 0.237 357 R C 2.118 178.399 176.300 -0.031 0.000 1.137 357 R CA 1.772 57.799 56.100 -0.121 0.000 0.951 357 R CB -0.428 29.812 30.300 -0.101 0.000 0.851 357 R HN 0.463 nan 8.270 nan 0.000 0.434 358 L N -0.129 121.103 121.223 0.015 0.000 2.027 358 L HA -0.190 4.150 4.340 0.000 0.000 0.206 358 L C 1.957 178.878 176.870 0.085 0.000 1.074 358 L CA 1.756 56.624 54.840 0.047 0.000 0.745 358 L CB -1.097 41.009 42.059 0.078 0.000 0.898 358 L HN 0.201 nan 8.230 nan 0.000 0.433 359 Y N 0.646 120.914 120.300 -0.053 0.000 2.053 359 Y HA -0.324 4.226 4.550 0.000 0.000 0.277 359 Y C 2.487 178.357 175.900 -0.050 0.000 1.159 359 Y CA 1.853 59.906 58.100 -0.079 0.000 1.125 359 Y CB -1.073 37.314 38.460 -0.122 0.000 0.969 359 Y HN 0.274 nan 8.280 nan 0.000 0.492 360 A N -0.551 122.224 122.820 -0.075 0.000 1.903 360 A HA -0.242 4.078 4.320 0.000 0.000 0.219 360 A C 2.448 179.977 177.584 -0.092 0.000 1.191 360 A CA 2.717 54.670 52.037 -0.139 0.000 0.638 360 A CB -1.452 17.514 19.000 -0.056 0.000 0.823 360 A HN 0.357 nan 8.150 nan 0.000 0.451 361 V N -0.131 119.760 119.914 -0.038 0.000 2.343 361 V HA -0.292 3.828 4.120 0.000 0.000 0.247 361 V C 2.516 178.622 176.094 0.019 0.000 1.051 361 V CA 2.395 64.690 62.300 -0.009 0.000 1.036 361 V CB -0.842 30.971 31.823 -0.017 0.000 0.654 361 V HN 0.803 nan 8.190 nan 0.000 0.451 362 E N 0.203 120.405 120.200 0.003 0.000 2.038 362 E HA -0.226 4.124 4.350 0.000 0.000 0.195 362 E C 2.255 178.888 176.600 0.055 0.000 1.000 362 E CA 1.636 58.066 56.400 0.050 0.000 0.803 362 E CB -0.164 29.565 29.700 0.048 0.000 0.750 362 E HN 0.542 nan 8.360 nan 0.000 0.448 363 L N 0.650 121.815 121.223 -0.097 0.000 1.989 363 L HA -0.200 4.140 4.340 0.000 0.000 0.211 363 L C 2.834 179.718 176.870 0.022 0.000 1.071 363 L CA 1.831 56.610 54.840 -0.102 0.000 0.749 363 L CB -0.689 41.200 42.059 -0.283 0.000 0.890 363 L HN 0.349 nan 8.230 nan 0.000 0.431 364 E N -0.769 119.438 120.200 0.012 0.000 2.153 364 E HA -0.274 4.076 4.350 0.000 0.000 0.194 364 E C 2.159 178.810 176.600 0.085 0.000 0.988 364 E CA 0.862 57.288 56.400 0.043 0.000 0.811 364 E CB -0.038 29.677 29.700 0.024 0.000 0.746 364 E HN 0.507 nan 8.360 nan 0.000 0.466 365 H N -0.688 118.395 119.070 0.020 0.000 2.353 365 H HA -0.190 4.366 4.556 0.000 0.000 0.300 365 H C 1.922 177.278 175.328 0.047 0.000 1.090 365 H CA 1.753 57.817 56.048 0.026 0.000 1.327 365 H CB -0.189 29.589 29.762 0.027 0.000 1.383 365 H HN 0.286 nan 8.280 nan 0.000 0.508 366 Y N 1.687 121.943 120.300 -0.074 0.000 2.181 366 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 366 Y C 2.778 178.613 175.900 -0.109 0.000 1.146 366 Y CA 2.093 60.124 58.100 -0.115 0.000 1.164 366 Y CB -0.260 38.176 38.460 -0.040 0.000 0.982 366 Y HN 0.283 nan 8.280 nan 0.000 0.515 367 E N 0.218 120.452 120.200 0.056 0.000 2.023 367 E HA -0.259 4.091 4.350 0.000 0.000 0.196 367 E C 2.103 178.644 176.600 -0.098 0.000 1.003 367 E CA 1.683 58.086 56.400 0.005 0.000 0.809 367 E CB -0.102 29.633 29.700 0.058 0.000 0.755 367 E HN 0.476 nan 8.360 nan 0.000 0.449 368 K N 0.072 120.416 120.400 -0.093 0.000 2.211 368 K HA -0.144 4.176 4.320 0.000 0.000 0.204 368 K C 2.222 178.717 176.600 -0.175 0.000 1.047 368 K CA 0.865 57.090 56.287 -0.105 0.000 0.935 368 K CB -0.027 32.436 32.500 -0.062 0.000 0.728 368 K HN 0.221 nan 8.250 nan 0.000 0.452 369 L N 0.464 121.511 121.223 -0.294 0.000 2.084 369 L HA -0.095 4.245 4.340 0.000 0.000 0.202 369 L C 2.073 178.758 176.870 -0.309 0.000 1.074 369 L CA 0.867 55.514 54.840 -0.321 0.000 0.757 369 L CB -0.081 41.712 42.059 -0.443 0.000 0.918 369 L HN 0.050 nan 8.230 nan 0.000 0.444 370 E N -0.198 119.729 120.200 -0.454 0.000 2.385 370 E HA 0.036 4.386 4.350 0.000 0.000 0.194 370 E C 1.577 178.043 176.600 -0.222 0.000 1.013 370 E CA 0.810 56.963 56.400 -0.412 0.000 0.866 370 E CB 0.235 29.484 29.700 -0.751 0.000 0.832 370 E HN 0.486 nan 8.360 nan 0.000 0.500 371 G N 0.186 108.880 108.800 -0.177 0.000 2.176 371 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 371 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 371 G C 0.226 175.109 174.900 -0.029 0.000 0.979 371 G CA 0.410 45.461 45.100 -0.082 0.000 0.641 371 G HN 0.154 nan 8.290 nan 0.000 0.530 372 V N 1.789 121.696 119.914 -0.012 0.000 2.808 372 V HA 0.613 4.733 4.120 0.000 0.000 0.308 372 V C -2.020 174.179 176.094 0.176 0.000 1.099 372 V CA -1.486 60.862 62.300 0.081 0.000 0.920 372 V CB 2.537 34.419 31.823 0.098 0.000 1.014 372 V HN 0.135 nan 8.190 nan 0.000 0.425 373 P HA 0.177 nan 4.420 nan 0.000 0.270 373 P C -0.234 177.187 177.300 0.202 0.000 1.223 373 P CA -0.179 63.037 63.100 0.193 0.000 0.785 373 P CB 0.930 32.712 31.700 0.137 0.000 0.923 374 L N 0.908 122.180 121.223 0.082 0.000 2.482 374 L HA 0.057 4.397 4.340 0.000 0.000 0.273 374 L C 1.204 178.068 176.870 -0.010 0.000 1.228 374 L CA 0.164 54.935 54.840 -0.115 0.000 0.827 374 L CB -0.179 41.695 42.059 -0.309 0.000 1.099 374 L HN 0.436 nan 8.230 nan 0.000 0.494 375 T N 0.897 115.442 114.554 -0.015 0.000 2.855 375 T HA -0.098 4.252 4.350 0.000 0.000 0.322 375 T C 0.799 175.520 174.700 0.035 0.000 1.088 375 T CA -0.197 61.934 62.100 0.051 0.000 1.104 375 T CB 0.396 69.285 68.868 0.035 0.000 0.996 375 T HN 0.429 nan 8.240 nan 0.000 0.549 376 F N 1.464 121.372 119.950 -0.069 0.000 2.171 376 F HA 0.001 4.528 4.527 0.000 0.000 0.300 376 F C 2.388 178.120 175.800 -0.113 0.000 1.090 376 F CA 1.357 59.306 58.000 -0.085 0.000 1.293 376 F CB -0.852 38.093 39.000 -0.092 0.000 1.013 376 F HN 0.676 nan 8.300 nan 0.000 0.486 377 A N 0.299 123.089 122.820 -0.051 0.000 1.883 377 A HA -0.115 4.205 4.320 0.000 0.000 0.217 377 A C 2.553 179.980 177.584 -0.262 0.000 1.186 377 A CA 1.869 53.797 52.037 -0.182 0.000 0.624 377 A CB -1.808 17.160 19.000 -0.054 0.000 0.822 377 A HN 0.491 nan 8.150 nan 0.000 0.444 378 G N -0.256 108.431 108.800 -0.189 0.000 2.491 378 G HA2 -0.295 3.666 3.960 0.000 0.000 0.218 378 G HA3 -0.295 3.666 3.960 0.000 0.000 0.218 378 G C 1.670 176.420 174.900 -0.250 0.000 1.180 378 G CA 1.241 46.210 45.100 -0.218 0.000 0.774 378 G HN 0.592 nan 8.290 nan 0.000 0.562 379 K N -0.046 120.194 120.400 -0.265 0.000 2.044 379 K HA -0.065 4.255 4.320 0.000 0.000 0.210 379 K C 2.483 178.946 176.600 -0.228 0.000 1.049 379 K CA 1.268 57.422 56.287 -0.222 0.000 0.927 379 K CB -0.325 32.023 32.500 -0.252 0.000 0.713 379 K HN 0.352 nan 8.250 nan 0.000 0.443 380 I N 1.365 121.646 120.570 -0.482 0.000 2.127 380 I HA -0.341 3.829 4.170 0.000 0.000 0.241 380 I C 2.332 178.202 176.117 -0.411 0.000 1.075 380 I CA 1.276 62.272 61.300 -0.507 0.000 1.334 380 I CB -0.414 37.045 38.000 -0.901 0.000 1.040 380 I HN 0.232 nan 8.210 nan 0.000 0.405 381 N N 0.826 119.280 118.700 -0.410 0.000 2.069 381 N HA -0.205 4.535 4.740 0.000 0.000 0.191 381 N C 1.930 177.355 175.510 -0.142 0.000 1.031 381 N CA 1.501 54.400 53.050 -0.251 0.000 0.852 381 N CB -0.017 38.372 38.487 -0.162 0.000 1.018 381 N HN 0.049 nan 8.380 nan 0.000 0.423 382 R N 0.653 121.081 120.500 -0.120 0.000 2.083 382 R HA -0.096 4.245 4.340 0.000 0.000 0.237 382 R C 2.277 178.495 176.300 -0.137 0.000 1.137 382 R CA 0.751 56.816 56.100 -0.059 0.000 0.951 382 R CB -1.475 28.842 30.300 0.029 0.000 0.851 382 R HN 0.389 nan 8.270 nan 0.000 0.434 383 L N 0.358 121.420 121.223 -0.270 0.000 2.012 383 L HA -0.187 4.153 4.340 0.000 0.000 0.210 383 L C 2.291 178.800 176.870 -0.602 0.000 1.073 383 L CA 1.662 56.050 54.840 -0.753 0.000 0.748 383 L CB -0.466 40.888 42.059 -1.175 0.000 0.891 383 L HN 0.222 nan 8.230 nan 0.000 0.431 384 A N 0.089 122.763 122.820 -0.243 0.000 1.883 384 A HA -0.266 4.054 4.320 0.000 0.000 0.217 384 A C 2.099 179.659 177.584 -0.041 0.000 1.186 384 A CA 2.055 54.118 52.037 0.042 0.000 0.624 384 A CB -0.829 18.346 19.000 0.292 0.000 0.822 384 A HN 0.467 nan 8.150 nan 0.000 0.444 385 I N -1.064 119.472 120.570 -0.056 0.000 2.127 385 I HA -0.344 3.827 4.170 0.000 0.000 0.241 385 I C 2.734 178.808 176.117 -0.071 0.000 1.075 385 I CA 2.070 63.350 61.300 -0.034 0.000 1.334 385 I CB -0.229 37.757 38.000 -0.024 0.000 1.040 385 I HN 0.488 nan 8.210 nan 0.000 0.405 386 M N 0.168 119.675 119.600 -0.156 0.000 2.082 386 M HA -0.265 4.215 4.480 0.000 0.000 0.258 386 M C 2.333 178.516 176.300 -0.196 0.000 1.069 386 M CA 1.980 57.171 55.300 -0.182 0.000 1.102 386 M CB -0.107 32.288 32.600 -0.343 0.000 1.336 386 M HN 0.076 nan 8.290 nan 0.000 0.404 387 V N 0.217 119.907 119.914 -0.373 0.000 2.332 387 V HA -0.325 3.795 4.120 0.000 0.000 0.248 387 V C 2.434 178.537 176.094 0.016 0.000 1.055 387 V CA 2.398 64.573 62.300 -0.208 0.000 1.038 387 V CB -0.945 30.734 31.823 -0.241 0.000 0.651 387 V HN 0.543 nan 8.190 nan 0.000 0.450 388 R N 0.297 120.802 120.500 0.009 0.000 2.075 388 R HA -0.095 4.245 4.340 0.000 0.000 0.232 388 R C 2.268 178.598 176.300 0.049 0.000 1.126 388 R CA 1.413 57.538 56.100 0.043 0.000 0.963 388 R CB -0.742 29.584 30.300 0.043 0.000 0.858 388 R HN 0.542 nan 8.270 nan 0.000 0.435 389 G N -0.154 108.673 108.800 0.044 0.000 2.601 389 G HA2 -0.278 3.682 3.960 0.000 0.000 0.214 389 G HA3 -0.278 3.682 3.960 0.000 0.000 0.214 389 G C 0.974 175.923 174.900 0.081 0.000 1.132 389 G CA 0.905 46.038 45.100 0.056 0.000 0.761 389 G HN 0.382 nan 8.290 nan 0.000 0.550 390 N N -0.789 117.979 118.700 0.113 0.000 2.171 390 N HA 0.203 4.943 4.740 0.000 0.000 0.212 390 N C 1.742 177.295 175.510 0.071 0.000 1.184 390 N CA -0.320 52.795 53.050 0.109 0.000 0.888 390 N CB -0.031 38.580 38.487 0.206 0.000 1.038 390 N HN 0.178 nan 8.380 nan 0.000 0.517 391 L N -0.015 121.245 121.223 0.063 0.000 2.042 391 L HA -0.133 4.207 4.340 0.000 0.000 0.210 391 L C 2.009 178.897 176.870 0.030 0.000 1.076 391 L CA 1.540 56.408 54.840 0.047 0.000 0.749 391 L CB -0.465 41.619 42.059 0.041 0.000 0.893 391 L HN 0.268 nan 8.230 nan 0.000 0.432 392 A N 0.008 122.842 122.820 0.025 0.000 1.849 392 A HA -0.302 4.019 4.320 0.000 0.000 0.217 392 A C 2.463 180.052 177.584 0.008 0.000 1.202 392 A CA 2.291 54.337 52.037 0.014 0.000 0.629 392 A CB -1.091 17.916 19.000 0.012 0.000 0.834 392 A HN 0.547 nan 8.150 nan 0.000 0.447 393 A N -0.391 122.432 122.820 0.005 0.000 1.883 393 A HA 0.081 4.401 4.320 0.000 0.000 0.217 393 A C 2.572 180.151 177.584 -0.008 0.000 1.186 393 A CA 2.687 54.718 52.037 -0.010 0.000 0.624 393 A CB -1.270 17.715 19.000 -0.026 0.000 0.822 393 A HN 1.313 nan 8.150 nan 0.000 0.444 394 A N -0.778 122.045 122.820 0.005 0.000 1.917 394 A HA -0.221 4.099 4.320 0.000 0.000 0.219 394 A C 2.182 179.772 177.584 0.010 0.000 1.182 394 A CA 2.193 54.237 52.037 0.012 0.000 0.633 394 A CB -0.566 18.456 19.000 0.035 0.000 0.819 394 A HN 0.476 nan 8.150 nan 0.000 0.448 395 M N -1.027 118.580 119.600 0.011 0.000 2.202 395 M HA -0.195 4.286 4.480 0.000 0.000 0.262 395 M C 2.166 178.468 176.300 0.003 0.000 1.063 395 M CA 1.640 56.945 55.300 0.008 0.000 1.097 395 M CB -1.173 31.432 32.600 0.008 0.000 1.382 395 M HN 0.565 nan 8.290 nan 0.000 0.413 396 Q N -1.486 118.314 119.800 -0.001 0.000 2.302 396 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 396 Q C 1.627 177.624 176.000 -0.006 0.000 0.936 396 Q CA 1.119 56.920 55.803 -0.004 0.000 0.886 396 Q CB 0.468 29.202 28.738 -0.007 0.000 0.986 396 Q HN 0.709 nan 8.270 nan 0.000 0.487 397 G N -1.108 107.687 108.800 -0.008 0.000 3.758 397 G HA2 -0.122 3.838 3.960 0.000 0.000 0.206 397 G HA3 -0.122 3.838 3.960 0.000 0.000 0.206 397 G C -0.247 174.643 174.900 -0.017 0.000 0.946 397 G CA -0.596 44.498 45.100 -0.010 0.000 0.885 397 G HN 0.055 nan 8.290 nan 0.000 0.392 398 L N 2.613 123.820 121.223 -0.028 0.000 3.053 398 L HA 0.414 4.754 4.340 0.000 0.000 0.244 398 L C 0.591 177.431 176.870 -0.050 0.000 1.430 398 L CA 0.089 54.899 54.840 -0.050 0.000 1.143 398 L CB -0.786 41.234 42.059 -0.065 0.000 1.539 398 L HN 0.369 nan 8.230 nan 0.000 0.442 399 L N 1.281 122.490 121.223 -0.024 0.000 2.349 399 L HA 0.652 4.993 4.340 0.000 0.000 0.275 399 L C 0.182 177.052 176.870 0.001 0.000 1.115 399 L CA 0.129 54.970 54.840 0.002 0.000 0.820 399 L CB 0.907 42.977 42.059 0.018 0.000 1.135 399 L HN 0.341 nan 8.230 nan 0.000 0.445 400 A N 5.571 128.421 122.820 0.049 0.000 2.485 400 A HA 0.622 4.942 4.320 0.000 0.000 0.285 400 A C -1.963 175.764 177.584 0.238 0.000 1.045 400 A CA -0.478 51.616 52.037 0.096 0.000 0.792 400 A CB 0.804 19.776 19.000 -0.047 0.000 1.307 400 A HN 0.459 nan 8.150 nan 0.000 0.406 401 L N 4.530 125.852 121.223 0.166 0.000 2.298 401 L HA 0.619 4.959 4.340 0.000 0.000 0.284 401 L C -2.207 174.733 176.870 0.117 0.000 1.013 401 L CA -1.975 52.950 54.840 0.141 0.000 0.824 401 L CB 1.376 43.504 42.059 0.116 0.000 1.221 401 L HN 0.494 nan 8.230 nan 0.000 0.418 402 P HA 0.306 nan 4.420 nan 0.000 0.281 402 P C -1.008 176.365 177.300 0.121 0.000 1.249 402 P CA -0.599 62.489 63.100 -0.020 0.000 0.810 402 P CB 1.853 33.338 31.700 -0.360 0.000 1.008 403 L N 2.507 123.813 121.223 0.138 0.000 2.362 403 L HA 0.444 4.785 4.340 0.000 0.000 0.275 403 L C -0.752 176.240 176.870 0.202 0.000 0.998 403 L CA -1.218 53.747 54.840 0.208 0.000 0.820 403 L CB 1.837 43.990 42.059 0.156 0.000 1.270 403 L HN 0.257 nan 8.230 nan 0.000 0.415 404 L N 4.458 125.851 121.223 0.284 0.000 2.307 404 L HA 0.786 5.126 4.340 0.000 0.000 0.284 404 L C -0.494 176.532 176.870 0.260 0.000 1.023 404 L CA -0.024 54.978 54.840 0.269 0.000 0.810 404 L CB 1.601 43.869 42.059 0.347 0.000 1.231 404 L HN 0.638 nan 8.230 nan 0.000 0.423 405 A N 3.195 126.169 122.820 0.256 0.000 2.374 405 A HA 0.937 5.258 4.320 0.000 0.000 0.305 405 A C -0.453 177.295 177.584 0.274 0.000 1.053 405 A CA 0.139 52.320 52.037 0.239 0.000 0.726 405 A CB 1.399 20.509 19.000 0.184 0.000 1.229 405 A HN 0.955 nan 8.150 nan 0.000 0.431 406 G N -0.387 108.559 108.800 0.243 0.000 2.660 406 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 406 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 406 G C -2.137 172.774 174.900 0.019 0.000 1.432 406 G CA -0.444 44.789 45.100 0.221 0.000 0.807 406 G HN 0.909 nan 8.290 nan 0.000 0.485 407 Y N 1.130 121.390 120.300 -0.067 0.000 2.345 407 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 407 Y C -0.648 175.051 175.900 -0.335 0.000 0.959 407 Y CA -0.901 57.098 58.100 -0.169 0.000 1.204 407 Y CB 1.882 40.346 38.460 0.007 0.000 1.135 407 Y HN 0.439 nan 8.280 nan 0.000 0.477 408 D N 6.690 126.665 120.400 -0.708 0.000 2.374 408 D HA 0.064 4.705 4.640 0.000 0.000 0.240 408 D C 1.142 177.086 176.300 -0.592 0.000 1.229 408 D CA -0.105 53.520 54.000 -0.625 0.000 0.895 408 D CB 0.293 40.727 40.800 -0.609 0.000 1.046 408 D HN 0.714 nan 8.370 nan 0.000 0.498 409 I N 0.539 120.773 120.570 -0.560 0.000 3.241 409 I HA -0.046 4.125 4.170 0.000 0.000 0.280 409 I C 0.329 176.322 176.117 -0.207 0.000 1.320 409 I CA 0.767 61.828 61.300 -0.399 0.000 1.413 409 I CB -0.445 37.267 38.000 -0.479 0.000 1.060 409 I HN 0.334 nan 8.210 nan 0.000 0.500 410 H N 0.735 119.699 119.070 -0.177 0.000 2.784 410 H HA 0.552 5.109 4.556 0.000 0.000 0.273 410 H C 1.106 176.358 175.328 -0.126 0.000 1.112 410 H CA -0.342 55.637 56.048 -0.116 0.000 1.162 410 H CB 0.468 30.186 29.762 -0.072 0.000 1.586 410 H HN 0.409 nan 8.280 nan 0.000 0.548 411 A N 0.930 123.682 122.820 -0.113 0.000 2.483 411 A HA 0.092 4.412 4.320 0.000 0.000 0.238 411 A C 1.333 178.868 177.584 -0.082 0.000 1.070 411 A CA 0.033 51.991 52.037 -0.131 0.000 0.770 411 A CB 0.393 19.246 19.000 -0.246 0.000 1.008 411 A HN 0.395 nan 8.150 nan 0.000 0.497 412 S N 0.773 116.438 115.700 -0.058 0.000 2.365 412 S HA -0.162 4.308 4.470 0.000 0.000 0.221 412 S C 0.833 175.409 174.600 -0.041 0.000 1.037 412 S CA 1.780 59.958 58.200 -0.037 0.000 1.060 412 S CB -0.355 62.828 63.200 -0.028 0.000 0.974 412 S HN 0.922 nan 8.310 nan 0.000 0.427 413 D N 2.331 122.699 120.400 -0.054 0.000 2.411 413 D HA 0.299 4.939 4.640 0.000 0.000 0.225 413 D C -2.302 173.954 176.300 -0.073 0.000 1.156 413 D CA -2.556 51.417 54.000 -0.046 0.000 0.874 413 D CB 1.198 41.976 40.800 -0.036 0.000 1.034 413 D HN -0.038 nan 8.370 nan 0.000 0.502 414 P HA -0.067 nan 4.420 nan 0.000 0.236 414 P C 0.630 177.943 177.300 0.022 0.000 1.172 414 P CA 0.604 63.686 63.100 -0.030 0.000 0.759 414 P CB 0.191 31.925 31.700 0.056 0.000 0.843 415 Q N -1.428 118.369 119.800 -0.006 0.000 2.282 415 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 415 Q C 0.469 176.451 176.000 -0.031 0.000 0.878 415 Q CA 0.404 56.217 55.803 0.016 0.000 0.944 415 Q CB 0.386 29.139 28.738 0.024 0.000 1.100 415 Q HN 0.061 nan 8.270 nan 0.000 0.509 416 S N -0.668 114.976 115.700 -0.093 0.000 2.855 416 S HA 0.277 4.747 4.470 0.000 0.000 0.249 416 S C 0.664 175.124 174.600 -0.234 0.000 1.033 416 S CA -0.006 58.123 58.200 -0.118 0.000 1.038 416 S CB 1.075 64.230 63.200 -0.075 0.000 0.960 416 S HN 0.317 nan 8.310 nan 0.000 0.548 417 A N 1.154 123.733 122.820 -0.400 0.000 2.235 417 A HA 0.428 4.748 4.320 0.000 0.000 0.208 417 A C 1.290 178.450 177.584 -0.706 0.000 1.172 417 A CA 0.280 51.879 52.037 -0.731 0.000 0.786 417 A CB -0.387 17.800 19.000 -1.354 0.000 0.804 417 A HN 0.465 nan 8.150 nan 0.000 0.479 418 G N -0.081 108.493 108.800 -0.377 0.000 2.378 418 G HA2 0.475 4.435 3.960 0.000 0.000 0.255 418 G HA3 0.475 4.435 3.960 0.000 0.000 0.255 418 G C -0.264 174.519 174.900 -0.196 0.000 1.270 418 G CA -0.319 44.663 45.100 -0.198 0.000 0.876 418 G HN 0.339 nan 8.290 nan 0.000 0.521 419 R N 0.691 121.083 120.500 -0.180 0.000 2.686 419 R HA 0.591 4.931 4.340 0.000 0.000 0.283 419 R C -0.603 175.738 176.300 0.068 0.000 0.978 419 R CA -0.585 55.450 56.100 -0.108 0.000 0.897 419 R CB 2.216 32.326 30.300 -0.317 0.000 1.192 419 R HN 0.469 nan 8.270 nan 0.000 0.457 420 I N 2.743 123.372 120.570 0.098 0.000 2.439 420 I HA 0.379 4.549 4.170 0.000 0.000 0.285 420 I C -0.925 175.261 176.117 0.114 0.000 1.021 420 I CA -0.982 60.392 61.300 0.122 0.000 1.091 420 I CB 1.998 40.046 38.000 0.079 0.000 1.242 420 I HN 0.172 nan 8.210 nan 0.000 0.439 421 V N 4.868 124.865 119.914 0.138 0.000 2.378 421 V HA 0.409 4.529 4.120 0.000 0.000 0.288 421 V C 0.301 176.368 176.094 -0.045 0.000 1.016 421 V CA -0.556 61.755 62.300 0.020 0.000 0.840 421 V CB 1.549 33.348 31.823 -0.040 0.000 0.994 421 V HN 0.844 nan 8.190 nan 0.000 0.431 422 S N 4.456 120.085 115.700 -0.118 0.000 2.654 422 S HA 0.835 5.305 4.470 0.000 0.000 0.283 422 S C -0.929 173.510 174.600 -0.268 0.000 1.180 422 S CA -0.460 57.706 58.200 -0.057 0.000 1.021 422 S CB 1.345 64.534 63.200 -0.018 0.000 1.018 422 S HN 0.326 nan 8.310 nan 0.000 0.532 423 F N 0.206 120.181 119.950 0.041 0.000 2.579 423 F HA 0.556 5.083 4.527 0.000 0.000 0.324 423 F C -0.014 175.801 175.800 0.025 0.000 1.058 423 F CA -0.777 57.247 58.000 0.040 0.000 0.944 423 F CB 1.964 40.951 39.000 -0.021 0.000 1.245 423 F HN 0.628 nan 8.300 nan 0.000 0.477 424 D N 0.499 121.040 120.400 0.234 0.000 2.362 424 D HA 0.504 5.144 4.640 0.000 0.000 0.247 424 D C 0.573 176.947 176.300 0.123 0.000 1.050 424 D CA -0.345 53.726 54.000 0.118 0.000 0.839 424 D CB 2.091 42.929 40.800 0.064 0.000 1.283 424 D HN 0.580 nan 8.370 nan 0.000 0.477 425 A N 3.151 126.023 122.820 0.086 0.000 2.093 425 A HA -0.056 4.264 4.320 0.000 0.000 0.222 425 A C 1.713 179.341 177.584 0.072 0.000 1.162 425 A CA 2.052 54.137 52.037 0.080 0.000 0.655 425 A CB -0.455 18.580 19.000 0.059 0.000 0.805 425 A HN 0.581 nan 8.150 nan 0.000 0.461 426 A N -2.541 120.317 122.820 0.063 0.000 2.308 426 A HA 0.462 4.782 4.320 0.000 0.000 0.217 426 A C 1.623 179.248 177.584 0.069 0.000 1.216 426 A CA 1.031 53.099 52.037 0.052 0.000 0.864 426 A CB -0.495 18.523 19.000 0.030 0.000 0.902 426 A HN 1.852 nan 8.150 nan 0.000 0.499 427 G N -1.600 107.264 108.800 0.108 0.000 2.159 427 G HA2 -0.007 3.954 3.960 0.000 0.000 0.227 427 G HA3 -0.007 3.954 3.960 0.000 0.000 0.227 427 G C 0.692 175.732 174.900 0.234 0.000 0.986 427 G CA 0.117 45.313 45.100 0.161 0.000 0.651 427 G HN 1.306 nan 8.290 nan 0.000 0.523 428 G N -0.186 108.695 108.800 0.135 0.000 2.606 428 G HA2 0.563 4.523 3.960 0.000 0.000 0.252 428 G HA3 0.563 4.523 3.960 0.000 0.000 0.252 428 G C 0.259 175.203 174.900 0.073 0.000 1.206 428 G CA 0.080 45.188 45.100 0.013 0.000 0.861 428 G HN 1.225 nan 8.290 nan 0.000 0.561 429 W N -0.061 121.117 121.300 -0.204 0.000 3.479 429 W HA 0.474 5.135 4.660 0.000 0.000 0.304 429 W C -1.564 174.769 176.519 -0.310 0.000 1.243 429 W CA -1.232 55.843 57.345 -0.450 0.000 1.202 429 W CB 0.867 29.888 29.460 -0.731 0.000 1.346 429 W HN 0.345 nan 8.180 nan 0.000 0.539 430 N N 3.274 121.915 118.700 -0.098 0.000 2.448 430 N HA 0.367 5.107 4.740 0.000 0.000 0.279 430 N C -0.457 175.075 175.510 0.035 0.000 1.025 430 N CA -0.674 52.329 53.050 -0.078 0.000 0.898 430 N CB 2.481 40.892 38.487 -0.126 0.000 1.303 430 N HN 0.391 nan 8.380 nan 0.000 0.495 431 I N 1.870 122.530 120.570 0.149 0.000 2.581 431 I HA -0.055 4.116 4.170 0.000 0.000 0.285 431 I C 1.627 177.768 176.117 0.040 0.000 1.129 431 I CA 0.001 61.377 61.300 0.127 0.000 1.397 431 I CB 0.637 38.749 38.000 0.187 0.000 1.399 431 I HN 0.364 nan 8.210 nan 0.000 0.537 432 E N 5.434 125.643 120.200 0.014 0.000 2.077 432 E HA -0.198 4.153 4.350 0.000 0.000 0.193 432 E C 0.779 177.354 176.600 -0.041 0.000 0.989 432 E CA 0.732 57.110 56.400 -0.036 0.000 0.800 432 E CB -0.099 29.567 29.700 -0.055 0.000 0.746 432 E HN 0.773 nan 8.360 nan 0.000 0.452 433 E N 0.585 120.778 120.200 -0.012 0.000 2.131 433 E HA -0.292 4.058 4.350 0.000 0.000 0.166 433 E C 0.126 176.717 176.600 -0.015 0.000 1.514 433 E CA 0.942 57.340 56.400 -0.003 0.000 0.646 433 E CB -1.327 28.375 29.700 0.004 0.000 1.051 433 E HN 0.371 nan 8.360 nan 0.000 0.315 434 E N -0.674 119.506 120.200 -0.033 0.000 2.662 434 E HA 0.124 4.474 4.350 0.000 0.000 0.187 434 E C 1.062 177.642 176.600 -0.032 0.000 0.924 434 E CA 0.405 56.781 56.400 -0.040 0.000 1.330 434 E CB 0.233 29.841 29.700 -0.154 0.000 1.136 434 E HN 0.648 nan 8.360 nan 0.000 0.569 435 G N 1.249 110.045 108.800 -0.006 0.000 2.336 435 G HA2 -0.320 3.640 3.960 0.000 0.000 0.233 435 G HA3 -0.320 3.640 3.960 0.000 0.000 0.233 435 G C -0.209 174.672 174.900 -0.032 0.000 1.053 435 G CA 0.846 45.955 45.100 0.015 0.000 0.625 435 G HN 0.279 nan 8.290 nan 0.000 0.511 436 Y N -0.457 119.640 120.300 -0.339 0.000 2.545 436 Y HA 0.912 5.463 4.550 0.000 0.000 0.348 436 Y C -0.504 175.335 175.900 -0.100 0.000 1.002 436 Y CA -1.955 56.017 58.100 -0.213 0.000 1.039 436 Y CB 1.453 39.734 38.460 -0.299 0.000 1.271 436 Y HN 0.409 nan 8.280 nan 0.000 0.467 437 Q N 1.585 121.377 119.800 -0.013 0.000 2.522 437 Q HA 0.875 5.215 4.340 0.000 0.000 0.285 437 Q C -2.047 173.979 176.000 0.044 0.000 0.982 437 Q CA -0.323 55.449 55.803 -0.052 0.000 0.805 437 Q CB 2.550 31.262 28.738 -0.044 0.000 1.457 437 Q HN 1.272 nan 8.270 nan 0.000 0.394 438 A N 0.912 123.753 122.820 0.034 0.000 2.556 438 A HA 0.901 5.221 4.320 0.000 0.000 0.294 438 A C -1.385 176.234 177.584 0.057 0.000 1.091 438 A CA -0.096 51.981 52.037 0.066 0.000 0.704 438 A CB 1.534 20.583 19.000 0.082 0.000 1.300 438 A HN 1.154 nan 8.150 nan 0.000 0.406 439 V N -1.499 118.459 119.914 0.073 0.000 2.760 439 V HA 1.013 5.134 4.120 0.000 0.000 0.309 439 V C 0.119 176.256 176.094 0.072 0.000 1.077 439 V CA 0.032 62.374 62.300 0.070 0.000 0.910 439 V CB 0.793 32.669 31.823 0.087 0.000 1.008 439 V HN 2.746 nan 8.190 nan 0.000 0.424 440 G N 2.589 111.426 108.800 0.062 0.000 2.354 440 G HA2 0.278 4.238 3.960 0.000 0.000 0.582 440 G HA3 0.278 4.238 3.960 0.000 0.000 0.582 440 G C 0.423 175.360 174.900 0.062 0.000 1.316 440 G CA 0.261 45.400 45.100 0.064 0.000 0.995 440 G HN 1.992 nan 8.290 nan 0.000 0.573 441 S N -1.288 114.452 115.700 0.067 0.000 2.420 441 S HA 0.072 4.542 4.470 0.000 0.000 0.237 441 S C 2.025 176.699 174.600 0.123 0.000 1.023 441 S CA 2.206 60.453 58.200 0.077 0.000 0.991 441 S CB -0.058 63.186 63.200 0.073 0.000 0.792 441 S HN 2.102 nan 8.310 nan 0.000 0.488 442 G N 0.794 109.682 108.800 0.147 0.000 3.192 442 G HA2 0.232 4.192 3.960 0.000 0.000 0.239 442 G HA3 0.232 4.192 3.960 0.000 0.000 0.239 442 G C 1.226 176.247 174.900 0.202 0.000 1.084 442 G CA 0.378 45.639 45.100 0.267 0.000 0.784 442 G HN 0.629 nan 8.290 nan 0.000 0.540 443 S N 0.478 116.239 115.700 0.101 0.000 2.419 443 S HA -0.078 4.392 4.470 0.000 0.000 0.235 443 S C 2.170 176.788 174.600 0.030 0.000 1.019 443 S CA 0.512 58.756 58.200 0.073 0.000 0.982 443 S CB -0.254 62.974 63.200 0.048 0.000 0.789 443 S HN 0.133 nan 8.310 nan 0.000 0.490 444 L N -0.040 121.142 121.223 -0.069 0.000 2.046 444 L HA -0.005 4.335 4.340 0.000 0.000 0.208 444 L C 2.258 179.022 176.870 -0.177 0.000 1.077 444 L CA 1.879 56.600 54.840 -0.199 0.000 0.747 444 L CB -1.083 40.733 42.059 -0.405 0.000 0.896 444 L HN 0.327 nan 8.230 nan 0.000 0.432 445 F N -0.295 119.678 119.950 0.038 0.000 2.163 445 F HA -0.053 4.474 4.527 0.000 0.000 0.297 445 F C 2.573 178.407 175.800 0.057 0.000 1.094 445 F CA 0.947 58.971 58.000 0.041 0.000 1.290 445 F CB -1.117 37.899 39.000 0.027 0.000 1.017 445 F HN 0.076 nan 8.300 nan 0.000 0.483 446 A N 0.719 123.687 122.820 0.248 0.000 1.841 446 A HA -0.222 4.098 4.320 0.000 0.000 0.216 446 A C 2.309 179.997 177.584 0.173 0.000 1.199 446 A CA 1.833 53.980 52.037 0.184 0.000 0.621 446 A CB -0.827 18.268 19.000 0.159 0.000 0.835 446 A HN 0.240 nan 8.150 nan 0.000 0.445 447 K N -0.444 120.054 120.400 0.164 0.000 2.107 447 K HA -0.214 4.106 4.320 0.000 0.000 0.211 447 K C 2.420 179.167 176.600 0.246 0.000 1.049 447 K CA 1.742 58.161 56.287 0.220 0.000 0.927 447 K CB -0.368 32.191 32.500 0.099 0.000 0.714 447 K HN 0.504 nan 8.250 nan 0.000 0.452 448 S N 0.366 116.157 115.700 0.153 0.000 2.395 448 S HA -0.107 4.363 4.470 0.000 0.000 0.225 448 S C 2.131 176.801 174.600 0.117 0.000 1.027 448 S CA 1.619 59.897 58.200 0.129 0.000 0.965 448 S CB -0.113 63.141 63.200 0.090 0.000 0.812 448 S HN 0.407 nan 8.310 nan 0.000 0.482 449 S N 1.042 116.816 115.700 0.124 0.000 2.345 449 S HA -0.040 4.430 4.470 0.000 0.000 0.219 449 S C 2.049 176.676 174.600 0.046 0.000 1.031 449 S CA 1.321 59.577 58.200 0.094 0.000 0.984 449 S CB -0.638 62.632 63.200 0.116 0.000 0.874 449 S HN 0.626 nan 8.310 nan 0.000 0.451 450 M N 0.990 120.615 119.600 0.041 0.000 2.435 450 M HA -0.086 4.395 4.480 0.000 0.000 0.262 450 M C 2.066 178.134 176.300 -0.387 0.000 1.065 450 M CA 1.339 56.587 55.300 -0.087 0.000 1.076 450 M CB -0.152 32.456 32.600 0.013 0.000 1.403 450 M HN 0.410 nan 8.290 nan 0.000 0.454 451 K N 0.068 120.356 120.400 -0.186 0.000 2.001 451 K HA -0.164 4.156 4.320 0.000 0.000 0.208 451 K C 1.805 178.348 176.600 -0.094 0.000 1.048 451 K CA 1.121 57.306 56.287 -0.169 0.000 0.932 451 K CB 0.136 32.707 32.500 0.118 0.000 0.715 451 K HN 0.157 nan 8.250 nan 0.000 0.437 452 K N 0.956 121.344 120.400 -0.021 0.000 2.025 452 K HA -0.061 4.259 4.320 0.000 0.000 0.207 452 K C 1.959 178.559 176.600 -0.000 0.000 1.049 452 K CA 1.062 57.353 56.287 0.006 0.000 0.933 452 K CB -0.342 32.172 32.500 0.024 0.000 0.714 452 K HN 0.257 nan 8.250 nan 0.000 0.438 453 L N 0.347 121.565 121.223 -0.008 0.000 2.650 453 L HA -0.052 4.288 4.340 0.000 0.000 0.235 453 L C 1.809 178.692 176.870 0.020 0.000 1.149 453 L CA 0.159 55.001 54.840 0.004 0.000 0.887 453 L CB -0.379 41.689 42.059 0.014 0.000 1.021 453 L HN 0.066 nan 8.230 nan 0.000 0.441 454 Y N 0.975 121.179 120.300 -0.159 0.000 2.337 454 Y HA -0.190 4.360 4.550 0.000 0.000 0.293 454 Y C 2.782 178.639 175.900 -0.072 0.000 1.123 454 Y CA 0.844 58.845 58.100 -0.165 0.000 1.201 454 Y CB -0.089 38.181 38.460 -0.318 0.000 1.011 454 Y HN 0.275 nan 8.280 nan 0.000 0.545 455 S N -0.087 115.554 115.700 -0.099 0.000 2.387 455 S HA -0.330 4.140 4.470 0.000 0.000 0.230 455 S C 1.649 176.153 174.600 -0.159 0.000 1.035 455 S CA 1.695 59.813 58.200 -0.135 0.000 1.014 455 S CB -0.850 62.319 63.200 -0.051 0.000 0.836 455 S HN 0.673 nan 8.310 nan 0.000 0.466 456 Q N 0.793 120.524 119.800 -0.115 0.000 2.561 456 Q HA 0.127 4.467 4.340 0.000 0.000 0.217 456 Q C -0.191 175.735 176.000 -0.124 0.000 0.980 456 Q CA 0.315 56.061 55.803 -0.096 0.000 0.927 456 Q CB -0.400 28.303 28.738 -0.059 0.000 0.980 456 Q HN 0.399 nan 8.270 nan 0.000 0.525 457 V N 1.207 120.994 119.914 -0.211 0.000 2.405 457 V HA 0.000 4.120 4.120 0.000 0.000 0.264 457 V C 0.724 176.729 176.094 -0.147 0.000 1.048 457 V CA 0.611 62.795 62.300 -0.193 0.000 0.966 457 V CB 1.208 32.859 31.823 -0.286 0.000 1.015 457 V HN 0.250 nan 8.190 nan 0.000 0.477 458 T N 2.831 117.330 114.554 -0.093 0.000 3.019 458 T HA 0.168 4.518 4.350 0.000 0.000 0.247 458 T C 0.277 174.961 174.700 -0.027 0.000 0.992 458 T CA 0.279 62.345 62.100 -0.057 0.000 1.036 458 T CB 0.302 69.134 68.868 -0.060 0.000 1.063 458 T HN 0.884 nan 8.240 nan 0.000 0.476 459 D N -0.861 119.474 120.400 -0.108 0.000 2.768 459 D HA 0.301 4.941 4.640 0.000 0.000 0.327 459 D C 1.172 177.072 176.300 -0.668 0.000 1.302 459 D CA -0.222 53.658 54.000 -0.199 0.000 0.897 459 D CB 0.978 41.704 40.800 -0.123 0.000 1.420 459 D HN 0.071 nan 8.370 nan 0.000 0.494 460 G N 0.417 108.606 108.800 -1.018 0.000 2.721 460 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 460 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 460 G C 1.012 175.591 174.900 -0.534 0.000 1.265 460 G CA 1.660 46.068 45.100 -1.153 0.000 0.796 460 G HN 0.722 nan 8.290 nan 0.000 0.620 461 D N -0.154 120.070 120.400 -0.293 0.000 2.172 461 D HA -0.170 4.470 4.640 0.000 0.000 0.196 461 D C 2.667 178.872 176.300 -0.159 0.000 0.999 461 D CA 1.558 55.454 54.000 -0.174 0.000 0.856 461 D CB -0.156 40.572 40.800 -0.120 0.000 0.934 461 D HN 0.300 nan 8.370 nan 0.000 0.453 462 S N -0.469 115.120 115.700 -0.184 0.000 2.343 462 S HA -0.112 4.358 4.470 0.000 0.000 0.219 462 S C 2.166 176.699 174.600 -0.112 0.000 1.033 462 S CA 2.107 60.226 58.200 -0.134 0.000 1.014 462 S CB -0.594 62.530 63.200 -0.126 0.000 0.915 462 S HN 0.342 nan 8.310 nan 0.000 0.435 463 G N 1.822 110.531 108.800 -0.150 0.000 2.446 463 G HA2 -0.177 3.784 3.960 0.000 0.000 0.217 463 G HA3 -0.177 3.784 3.960 0.000 0.000 0.217 463 G C 1.507 176.409 174.900 0.004 0.000 1.168 463 G CA 0.957 46.040 45.100 -0.029 0.000 0.771 463 G HN 0.523 nan 8.290 nan 0.000 0.551 464 L N 1.048 122.241 121.223 -0.049 0.000 2.089 464 L HA -0.198 4.142 4.340 0.000 0.000 0.213 464 L C 3.230 180.101 176.870 0.001 0.000 1.079 464 L CA 2.215 57.049 54.840 -0.009 0.000 0.758 464 L CB -0.182 41.852 42.059 -0.042 0.000 0.891 464 L HN 0.462 nan 8.230 nan 0.000 0.433 465 R N -1.485 119.003 120.500 -0.020 0.000 2.090 465 R HA -0.082 4.259 4.340 0.000 0.000 0.228 465 R C 1.880 178.187 176.300 0.011 0.000 1.110 465 R CA 1.370 57.461 56.100 -0.015 0.000 0.973 465 R CB -0.899 29.380 30.300 -0.037 0.000 0.869 465 R HN 0.179 nan 8.270 nan 0.000 0.440 466 V N 2.060 121.988 119.914 0.024 0.000 2.295 466 V HA -0.236 3.884 4.120 0.000 0.000 0.246 466 V C 2.805 178.945 176.094 0.077 0.000 1.049 466 V CA 1.932 64.262 62.300 0.050 0.000 1.024 466 V CB -0.858 31.006 31.823 0.069 0.000 0.648 466 V HN 0.569 nan 8.190 nan 0.000 0.447 467 A N 0.299 123.173 122.820 0.090 0.000 1.852 467 A HA -0.256 4.064 4.320 0.000 0.000 0.217 467 A C 2.363 180.007 177.584 0.100 0.000 1.215 467 A CA 2.776 54.876 52.037 0.104 0.000 0.641 467 A CB -1.131 17.932 19.000 0.105 0.000 0.838 467 A HN 0.343 nan 8.150 nan 0.000 0.450 468 V N 0.008 119.972 119.914 0.083 0.000 2.453 468 V HA -0.290 3.830 4.120 0.000 0.000 0.252 468 V C 2.479 178.648 176.094 0.125 0.000 1.068 468 V CA 2.468 64.826 62.300 0.097 0.000 1.070 468 V CB -0.877 30.987 31.823 0.068 0.000 0.664 468 V HN 0.752 nan 8.190 nan 0.000 0.461 469 E N 0.039 120.296 120.200 0.096 0.000 2.072 469 E HA -0.162 4.188 4.350 0.000 0.000 0.190 469 E C 2.297 178.997 176.600 0.167 0.000 0.982 469 E CA 1.118 57.586 56.400 0.114 0.000 0.803 469 E CB -0.224 29.510 29.700 0.056 0.000 0.755 469 E HN 0.579 nan 8.360 nan 0.000 0.453 470 A N 1.005 123.905 122.820 0.134 0.000 1.858 470 A HA -0.182 4.138 4.320 0.000 0.000 0.216 470 A C 2.174 179.845 177.584 0.144 0.000 1.190 470 A CA 1.313 53.433 52.037 0.137 0.000 0.617 470 A CB -0.837 18.240 19.000 0.128 0.000 0.827 470 A HN 0.293 nan 8.150 nan 0.000 0.443 471 L N -2.143 119.164 121.223 0.139 0.000 2.081 471 L HA -0.241 4.099 4.340 0.000 0.000 0.212 471 L C 2.575 179.516 176.870 0.119 0.000 1.080 471 L CA 1.890 56.804 54.840 0.122 0.000 0.754 471 L CB -0.681 41.449 42.059 0.119 0.000 0.893 471 L HN 0.599 nan 8.230 nan 0.000 0.433 472 Y N 0.857 121.186 120.300 0.048 0.000 2.181 472 Y HA -0.276 4.274 4.550 0.000 0.000 0.288 472 Y C 2.395 178.303 175.900 0.014 0.000 1.146 472 Y CA 1.723 59.842 58.100 0.032 0.000 1.164 472 Y CB -0.111 38.371 38.460 0.036 0.000 0.982 472 Y HN 0.191 nan 8.280 nan 0.000 0.515 473 D N -0.032 120.446 120.400 0.129 0.000 2.144 473 D HA -0.167 4.473 4.640 0.000 0.000 0.199 473 D C 2.223 178.493 176.300 -0.050 0.000 0.984 473 D CA 1.268 55.296 54.000 0.046 0.000 0.834 473 D CB -0.345 40.529 40.800 0.122 0.000 0.955 473 D HN 0.498 nan 8.370 nan 0.000 0.465 474 A N 1.391 124.218 122.820 0.011 0.000 1.845 474 A HA -0.085 4.235 4.320 0.000 0.000 0.215 474 A C 2.347 179.856 177.584 -0.126 0.000 1.195 474 A CA 2.274 54.322 52.037 0.019 0.000 0.616 474 A CB -0.838 18.221 19.000 0.098 0.000 0.832 474 A HN 0.229 nan 8.150 nan 0.000 0.443 475 A N -0.739 121.997 122.820 -0.140 0.000 2.131 475 A HA -0.171 4.149 4.320 0.000 0.000 0.220 475 A C 1.693 179.112 177.584 -0.275 0.000 1.158 475 A CA 2.068 53.992 52.037 -0.190 0.000 0.665 475 A CB -0.619 18.261 19.000 -0.200 0.000 0.795 475 A HN 0.513 nan 8.150 nan 0.000 0.460 476 D N -1.161 119.037 120.400 -0.336 0.000 2.317 476 D HA -0.025 4.615 4.640 0.000 0.000 0.211 476 D C 1.033 177.131 176.300 -0.336 0.000 0.966 476 D CA 0.984 54.785 54.000 -0.332 0.000 0.876 476 D CB 0.143 40.761 40.800 -0.304 0.000 0.927 476 D HN 0.416 nan 8.370 nan 0.000 0.519 477 D N -1.121 118.985 120.400 -0.489 0.000 2.434 477 D HA -0.009 4.632 4.640 0.000 0.000 0.288 477 D C -0.297 175.673 176.300 -0.550 0.000 1.083 477 D CA 0.043 53.601 54.000 -0.738 0.000 0.903 477 D CB 0.376 40.182 40.800 -1.655 0.000 1.476 477 D HN 0.085 nan 8.370 nan 0.000 0.502 478 D N 0.870 121.044 120.400 -0.377 0.000 2.428 478 D HA 0.049 4.690 4.640 0.000 0.000 0.221 478 D C 1.263 177.524 176.300 -0.065 0.000 1.123 478 D CA -0.142 53.816 54.000 -0.070 0.000 0.869 478 D CB 1.001 41.865 40.800 0.107 0.000 1.032 478 D HN -0.151 nan 8.370 nan 0.000 0.506 479 S N 2.582 118.252 115.700 -0.051 0.000 2.528 479 S HA -0.129 4.341 4.470 0.000 0.000 0.244 479 S C 1.503 176.089 174.600 -0.024 0.000 0.982 479 S CA 0.664 58.836 58.200 -0.045 0.000 0.953 479 S CB -0.117 63.062 63.200 -0.036 0.000 0.754 479 S HN 0.426 nan 8.310 nan 0.000 0.529 480 A N -0.006 122.813 122.820 -0.002 0.000 2.348 480 A HA 0.384 4.704 4.320 0.000 0.000 0.224 480 A C 1.880 179.470 177.584 0.009 0.000 1.227 480 A CA 0.424 52.465 52.037 0.008 0.000 0.885 480 A CB -0.267 18.747 19.000 0.024 0.000 0.933 480 A HN 0.509 nan 8.150 nan 0.000 0.506 481 T N -0.509 114.044 114.554 -0.001 0.000 3.004 481 T HA 0.402 4.752 4.350 0.000 0.000 0.243 481 T C 1.021 175.711 174.700 -0.017 0.000 1.020 481 T CA 0.996 63.097 62.100 0.003 0.000 1.145 481 T CB -0.117 68.760 68.868 0.016 0.000 0.876 481 T HN 1.475 nan 8.240 nan 0.000 0.449 482 G N 1.285 110.058 108.800 -0.045 0.000 3.429 482 G HA2 0.169 4.129 3.960 0.000 0.000 0.605 482 G HA3 0.169 4.129 3.960 0.000 0.000 0.605 482 G C 0.173 175.041 174.900 -0.053 0.000 0.973 482 G CA -0.460 44.609 45.100 -0.052 0.000 0.774 482 G HN 0.626 nan 8.290 nan 0.000 0.422 483 G N 2.451 111.202 108.800 -0.083 0.000 2.494 483 G HA2 0.804 4.764 3.960 0.000 0.000 0.270 483 G HA3 0.804 4.764 3.960 0.000 0.000 0.270 483 G C -2.079 172.810 174.900 -0.017 0.000 1.423 483 G CA -0.649 44.416 45.100 -0.058 0.000 1.055 483 G HN 0.688 nan 8.290 nan 0.000 0.536 484 P HA 0.228 nan 4.420 nan 0.000 0.276 484 P C -1.144 176.056 177.300 -0.166 0.000 1.235 484 P CA -0.238 62.844 63.100 -0.031 0.000 0.772 484 P CB 1.202 33.035 31.700 0.223 0.000 0.871 485 D N 2.934 123.114 120.400 -0.367 0.000 2.456 485 D HA 0.133 4.773 4.640 0.000 0.000 0.219 485 D C 1.013 177.097 176.300 -0.361 0.000 1.126 485 D CA -0.142 53.688 54.000 -0.283 0.000 0.890 485 D CB 0.314 40.978 40.800 -0.226 0.000 1.025 485 D HN 0.186 nan 8.370 nan 0.000 0.511 486 L N 2.638 123.758 121.223 -0.172 0.000 2.044 486 L HA -0.102 4.238 4.340 0.000 0.000 0.205 486 L C 2.346 179.190 176.870 -0.043 0.000 1.075 486 L CA 0.466 55.272 54.840 -0.057 0.000 0.747 486 L CB -0.350 41.741 42.059 0.053 0.000 0.903 486 L HN 0.283 nan 8.230 nan 0.000 0.435 487 V N -0.088 119.800 119.914 -0.044 0.000 2.546 487 V HA -0.287 3.833 4.120 0.000 0.000 0.254 487 V C 2.392 178.462 176.094 -0.039 0.000 1.076 487 V CA 1.828 64.110 62.300 -0.029 0.000 1.087 487 V CB -0.689 31.117 31.823 -0.028 0.000 0.674 487 V HN 0.429 nan 8.190 nan 0.000 0.470 488 R N -1.255 119.198 120.500 -0.078 0.000 2.373 488 R HA 0.297 4.638 4.340 0.000 0.000 0.221 488 R C 1.378 177.629 176.300 -0.083 0.000 0.893 488 R CA 0.617 56.674 56.100 -0.073 0.000 1.049 488 R CB 0.913 31.161 30.300 -0.086 0.000 1.119 488 R HN 0.530 nan 8.270 nan 0.000 0.535 489 G N 2.292 111.007 108.800 -0.142 0.000 2.272 489 G HA2 -0.208 3.752 3.960 0.000 0.000 0.280 489 G HA3 -0.208 3.752 3.960 0.000 0.000 0.280 489 G C -0.098 174.668 174.900 -0.224 0.000 1.067 489 G CA 0.126 45.164 45.100 -0.103 0.000 0.902 489 G HN 0.194 nan 8.290 nan 0.000 0.500 490 I N -1.015 119.230 120.570 -0.541 0.000 2.433 490 I HA 0.773 4.943 4.170 0.000 0.000 0.292 490 I C -0.180 175.519 176.117 -0.697 0.000 1.001 490 I CA -0.866 60.203 61.300 -0.386 0.000 1.119 490 I CB 1.448 39.334 38.000 -0.191 0.000 1.289 490 I HN -0.032 nan 8.210 nan 0.000 0.438 491 F N 3.968 123.926 119.950 0.014 0.000 2.599 491 F HA 0.531 5.058 4.527 0.000 0.000 0.311 491 F C -2.349 173.462 175.800 0.018 0.000 1.076 491 F CA -2.324 55.689 58.000 0.022 0.000 0.937 491 F CB 1.512 40.525 39.000 0.020 0.000 1.282 491 F HN 0.216 nan 8.300 nan 0.000 0.460 492 P HA 0.040 nan 4.420 nan 0.000 0.266 492 P C -0.275 177.091 177.300 0.110 0.000 1.186 492 P CA 0.061 63.237 63.100 0.127 0.000 0.767 492 P CB 0.312 32.090 31.700 0.130 0.000 0.820 493 T N -0.510 114.082 114.554 0.063 0.000 2.927 493 T HA 0.798 5.148 4.350 0.000 0.000 0.281 493 T C -0.364 174.358 174.700 0.037 0.000 0.998 493 T CA -0.691 61.433 62.100 0.040 0.000 1.019 493 T CB 1.496 70.365 68.868 0.001 0.000 1.061 493 T HN 0.487 nan 8.240 nan 0.000 0.518 494 A N 0.643 123.482 122.820 0.031 0.000 2.609 494 A HA 0.779 5.099 4.320 0.000 0.000 0.291 494 A C -1.308 176.300 177.584 0.038 0.000 1.096 494 A CA -0.809 51.253 52.037 0.042 0.000 0.684 494 A CB 1.710 20.740 19.000 0.050 0.000 1.282 494 A HN 0.954 nan 8.150 nan 0.000 0.412 495 V N 0.970 120.919 119.914 0.058 0.000 2.841 495 V HA 0.549 4.669 4.120 0.000 0.000 0.310 495 V C -0.912 175.236 176.094 0.090 0.000 1.090 495 V CA -0.284 62.053 62.300 0.062 0.000 0.930 495 V CB 1.957 33.819 31.823 0.065 0.000 1.014 495 V HN 0.769 nan 8.190 nan 0.000 0.425 496 I N 4.613 125.234 120.570 0.084 0.000 2.509 496 I HA 0.588 4.758 4.170 0.000 0.000 0.293 496 I C -1.153 175.018 176.117 0.091 0.000 1.020 496 I CA -0.612 60.763 61.300 0.125 0.000 1.088 496 I CB 2.123 40.200 38.000 0.127 0.000 1.267 496 I HN 0.460 nan 8.210 nan 0.000 0.430 497 I N 5.130 125.765 120.570 0.107 0.000 2.499 497 I HA 0.405 4.575 4.170 0.000 0.000 0.288 497 I C -1.232 174.861 176.117 -0.040 0.000 1.048 497 I CA -0.468 60.864 61.300 0.053 0.000 1.062 497 I CB 1.789 39.867 38.000 0.130 0.000 1.238 497 I HN 0.520 nan 8.210 nan 0.000 0.426 498 D N 4.316 124.580 120.400 -0.226 0.000 2.781 498 D HA 0.519 5.159 4.640 0.000 0.000 0.295 498 D C 0.785 176.508 176.300 -0.961 0.000 1.143 498 D CA -0.646 52.995 54.000 -0.599 0.000 1.076 498 D CB 0.898 41.568 40.800 -0.218 0.000 1.444 498 D HN 0.369 nan 8.370 nan 0.000 0.567 499 A N -0.574 121.651 122.820 -0.991 0.000 2.076 499 A HA -0.159 4.161 4.320 0.000 0.000 0.220 499 A C 1.243 178.795 177.584 -0.054 0.000 1.160 499 A CA 1.723 53.454 52.037 -0.509 0.000 0.653 499 A CB -0.765 18.153 19.000 -0.137 0.000 0.801 499 A HN 0.504 nan 8.150 nan 0.000 0.455 500 D N -1.439 118.912 120.400 -0.081 0.000 2.323 500 D HA 0.359 4.999 4.640 0.000 0.000 0.209 500 D C 1.146 177.404 176.300 -0.070 0.000 0.973 500 D CA 1.420 55.410 54.000 -0.016 0.000 0.874 500 D CB 0.444 41.221 40.800 -0.038 0.000 0.930 500 D HN 0.606 nan 8.370 nan 0.000 0.521 501 G N -0.448 108.262 108.800 -0.149 0.000 2.315 501 G HA2 0.347 4.307 3.960 0.000 0.000 0.296 501 G HA3 0.347 4.307 3.960 0.000 0.000 0.296 501 G C -1.467 173.274 174.900 -0.265 0.000 1.289 501 G CA -0.346 44.466 45.100 -0.480 0.000 0.996 501 G HN 0.285 nan 8.290 nan 0.000 0.487 502 A N -0.959 121.708 122.820 -0.256 0.000 2.304 502 A HA 0.867 5.187 4.320 0.000 0.000 0.323 502 A C -0.383 177.161 177.584 -0.068 0.000 1.195 502 A CA -0.442 51.536 52.037 -0.099 0.000 0.826 502 A CB 1.693 20.661 19.000 -0.055 0.000 1.184 502 A HN 1.811 nan 8.150 nan 0.000 0.496 503 V N 2.542 122.441 119.914 -0.025 0.000 2.760 503 V HA 0.261 4.382 4.120 0.000 0.000 0.309 503 V C -0.894 175.203 176.094 0.005 0.000 1.077 503 V CA -0.961 61.330 62.300 -0.016 0.000 0.910 503 V CB 2.197 34.009 31.823 -0.018 0.000 1.008 503 V HN 0.934 nan 8.190 nan 0.000 0.424 504 D N 2.707 123.109 120.400 0.003 0.000 2.371 504 D HA 0.156 4.796 4.640 0.000 0.000 0.256 504 D C -0.055 176.248 176.300 0.005 0.000 1.193 504 D CA 0.180 54.185 54.000 0.008 0.000 0.881 504 D CB 1.920 42.723 40.800 0.005 0.000 1.143 504 D HN 0.218 nan 8.370 nan 0.000 0.473 505 V N 5.692 125.612 119.914 0.010 0.000 2.479 505 V HA 0.056 4.177 4.120 0.000 0.000 0.281 505 V C -1.751 174.341 176.094 -0.004 0.000 1.031 505 V CA -1.086 61.216 62.300 0.003 0.000 1.038 505 V CB 0.536 32.364 31.823 0.008 0.000 0.981 505 V HN 0.396 nan 8.190 nan 0.000 0.478 506 P HA 0.118 nan 4.420 nan 0.000 0.271 506 P C 0.809 178.090 177.300 -0.031 0.000 1.218 506 P CA -0.338 62.752 63.100 -0.018 0.000 0.780 506 P CB 0.509 32.195 31.700 -0.023 0.000 0.901 507 E N 0.570 120.756 120.200 -0.024 0.000 2.204 507 E HA -0.159 4.191 4.350 0.000 0.000 0.195 507 E C 1.146 177.661 176.600 -0.143 0.000 0.990 507 E CA 1.182 57.555 56.400 -0.045 0.000 0.821 507 E CB -0.654 29.064 29.700 0.030 0.000 0.750 507 E HN 0.267 nan 8.360 nan 0.000 0.477 508 S N 1.497 117.131 115.700 -0.109 0.000 2.380 508 S HA -0.288 4.183 4.470 0.000 0.000 0.229 508 S C 1.986 176.492 174.600 -0.156 0.000 1.050 508 S CA 1.801 59.923 58.200 -0.131 0.000 1.100 508 S CB -0.454 62.699 63.200 -0.077 0.000 0.984 508 S HN 0.286 nan 8.310 nan 0.000 0.434 509 R N 0.521 120.954 120.500 -0.112 0.000 2.120 509 R HA 0.047 4.387 4.340 0.000 0.000 0.234 509 R C 2.206 178.430 176.300 -0.127 0.000 1.123 509 R CA 1.125 57.163 56.100 -0.103 0.000 0.975 509 R CB -0.330 29.927 30.300 -0.071 0.000 0.866 509 R HN 0.444 nan 8.270 nan 0.000 0.446 510 I N -0.245 120.240 120.570 -0.142 0.000 2.193 510 I HA -0.204 3.966 4.170 0.000 0.000 0.240 510 I C 2.452 178.386 176.117 -0.305 0.000 1.084 510 I CA 1.160 62.372 61.300 -0.147 0.000 1.365 510 I CB -0.365 37.594 38.000 -0.069 0.000 1.064 510 I HN 0.218 nan 8.210 nan 0.000 0.410 511 A N 0.306 122.762 122.820 -0.606 0.000 1.917 511 A HA -0.306 4.014 4.320 0.000 0.000 0.219 511 A C 2.285 179.557 177.584 -0.520 0.000 1.182 511 A CA 2.211 53.556 52.037 -1.153 0.000 0.633 511 A CB -0.772 17.449 19.000 -1.298 0.000 0.819 511 A HN 0.534 nan 8.150 nan 0.000 0.448 512 E N -0.204 119.807 120.200 -0.315 0.000 2.012 512 E HA -0.201 4.149 4.350 0.000 0.000 0.197 512 E C 1.998 178.515 176.600 -0.139 0.000 1.007 512 E CA 1.324 57.617 56.400 -0.179 0.000 0.816 512 E CB -0.313 29.305 29.700 -0.135 0.000 0.762 512 E HN 0.566 nan 8.360 nan 0.000 0.451 513 L N 0.524 121.670 121.223 -0.128 0.000 2.064 513 L HA -0.304 4.037 4.340 0.000 0.000 0.216 513 L C 2.677 179.497 176.870 -0.085 0.000 1.077 513 L CA 1.449 56.233 54.840 -0.093 0.000 0.766 513 L CB -0.517 41.497 42.059 -0.074 0.000 0.890 513 L HN 0.323 nan 8.230 nan 0.000 0.435 514 A N -0.203 122.570 122.820 -0.079 0.000 1.858 514 A HA -0.220 4.100 4.320 0.000 0.000 0.216 514 A C 2.323 179.879 177.584 -0.046 0.000 1.190 514 A CA 1.609 53.637 52.037 -0.014 0.000 0.617 514 A CB -0.507 18.576 19.000 0.138 0.000 0.827 514 A HN 0.349 nan 8.150 nan 0.000 0.443 515 R N -0.516 119.963 120.500 -0.034 0.000 2.120 515 R HA -0.087 4.254 4.340 0.000 0.000 0.234 515 R C 2.470 178.732 176.300 -0.063 0.000 1.123 515 R CA 1.052 57.137 56.100 -0.025 0.000 0.975 515 R CB -0.567 29.724 30.300 -0.016 0.000 0.866 515 R HN 0.539 nan 8.270 nan 0.000 0.446 516 A N 2.180 124.953 122.820 -0.079 0.000 1.859 516 A HA -0.195 4.125 4.320 0.000 0.000 0.217 516 A C 2.176 179.691 177.584 -0.114 0.000 1.198 516 A CA 1.565 53.553 52.037 -0.083 0.000 0.629 516 A CB -0.571 18.382 19.000 -0.079 0.000 0.830 516 A HN 0.140 nan 8.150 nan 0.000 0.446 517 I N -0.087 120.384 120.570 -0.166 0.000 2.163 517 I HA -0.280 3.890 4.170 0.000 0.000 0.243 517 I C 2.499 178.416 176.117 -0.334 0.000 1.085 517 I CA 1.675 62.811 61.300 -0.274 0.000 1.347 517 I CB -1.326 36.413 38.000 -0.435 0.000 1.044 517 I HN 0.330 nan 8.210 nan 0.000 0.408 518 I N 0.954 121.332 120.570 -0.319 0.000 2.163 518 I HA -0.291 3.879 4.170 0.000 0.000 0.243 518 I C 2.630 178.693 176.117 -0.091 0.000 1.085 518 I CA 1.605 62.785 61.300 -0.200 0.000 1.347 518 I CB -0.475 37.489 38.000 -0.059 0.000 1.044 518 I HN 0.261 nan 8.210 nan 0.000 0.408 519 E N 0.803 120.960 120.200 -0.071 0.000 2.038 519 E HA -0.221 4.129 4.350 0.000 0.000 0.195 519 E C 2.331 178.906 176.600 -0.043 0.000 1.000 519 E CA 2.081 58.456 56.400 -0.042 0.000 0.803 519 E CB -0.097 29.581 29.700 -0.037 0.000 0.750 519 E HN 0.544 nan 8.360 nan 0.000 0.448 520 S N 0.705 116.369 115.700 -0.060 0.000 2.368 520 S HA -0.173 4.297 4.470 0.000 0.000 0.225 520 S C 1.934 176.512 174.600 -0.038 0.000 1.030 520 S CA 0.959 59.130 58.200 -0.048 0.000 0.999 520 S CB -0.262 62.904 63.200 -0.058 0.000 0.844 520 S HN 0.136 nan 8.310 nan 0.000 0.459 521 R N 0.934 121.402 120.500 -0.053 0.000 2.148 521 R HA 0.226 4.566 4.340 0.000 0.000 0.223 521 R C 1.451 177.755 176.300 0.008 0.000 1.088 521 R CA 0.459 56.550 56.100 -0.015 0.000 0.985 521 R CB -0.245 30.054 30.300 -0.002 0.000 0.880 521 R HN 0.357 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.699 115.700 -0.001 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.207 58.200 0.011 0.000 1.107 522 S CB 0.000 63.205 63.200 0.008 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517