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 3krd_1_T 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 0.000 174.732 174.700 0.053 0.000 1.109 301 T CA 0.000 62.122 62.100 0.036 0.000 1.349 301 T CB 0.000 68.889 68.868 0.035 0.000 0.612 302 T N 2.789 117.376 114.554 0.056 0.000 3.071 302 T HA 0.660 7.942 4.350 4.887 0.000 0.311 302 T C -0.923 173.821 174.700 0.073 0.000 1.042 302 T CA -0.529 61.614 62.100 0.072 0.000 1.028 302 T CB 0.799 69.716 68.868 0.082 0.000 1.068 302 T HN 0.496 nan 8.240 nan 0.000 0.451 303 I N 3.305 123.925 120.570 0.084 0.000 2.498 303 I HA 0.669 7.771 4.170 4.887 0.000 0.290 303 I C -0.191 175.989 176.117 0.105 0.000 1.032 303 I CA -1.260 60.094 61.300 0.091 0.000 1.073 303 I CB 1.986 40.043 38.000 0.094 0.000 1.251 303 I HN 0.451 nan 8.210 nan 0.000 0.426 304 V N 2.653 122.633 119.914 0.110 0.000 3.046 304 V HA 1.042 8.094 4.120 4.887 0.000 0.316 304 V C -0.565 175.611 176.094 0.136 0.000 1.104 304 V CA -0.570 61.804 62.300 0.123 0.000 1.006 304 V CB 1.876 33.767 31.823 0.114 0.000 1.058 304 V HN 0.851 nan 8.190 nan 0.000 0.440 305 A N 3.138 126.049 122.820 0.152 0.000 2.488 305 A HA 0.944 8.197 4.320 4.887 0.000 0.298 305 A C -1.147 176.545 177.584 0.180 0.000 1.044 305 A CA -0.426 51.707 52.037 0.161 0.000 0.693 305 A CB 1.631 20.724 19.000 0.155 0.000 1.272 305 A HN 2.302 nan 8.150 nan 0.000 0.402 306 L N -1.157 120.185 121.223 0.198 0.000 2.469 306 L HA 0.831 8.104 4.340 4.887 0.000 0.256 306 L C -0.869 176.146 176.870 0.242 0.000 1.006 306 L CA -0.800 54.184 54.840 0.239 0.000 0.832 306 L CB 1.593 43.838 42.059 0.311 0.000 1.421 306 L HN 0.494 nan 8.230 nan 0.000 0.410 307 K N 1.311 121.869 120.400 0.263 0.000 2.159 307 K HA 0.643 7.895 4.320 4.887 0.000 0.266 307 K C -1.518 175.243 176.600 0.268 0.000 0.975 307 K CA -0.528 55.860 56.287 0.168 0.000 0.865 307 K CB 1.482 34.045 32.500 0.105 0.000 1.087 307 K HN 0.698 nan 8.250 nan 0.000 0.446 308 Y N -0.373 120.025 120.300 0.163 0.000 2.602 308 Y HA 0.578 8.041 4.550 4.856 0.000 0.342 308 Y C -2.973 172.976 175.900 0.083 0.000 1.029 308 Y CA -3.874 54.286 58.100 0.100 0.000 1.080 308 Y CB 0.389 38.895 38.460 0.077 0.000 1.284 308 Y HN 0.389 nan 8.280 nan 0.000 0.485 309 P HA 0.215 nan 4.420 nan 0.000 0.267 309 P C 0.629 178.020 177.300 0.151 0.000 1.209 309 P CA 2.099 65.281 63.100 0.136 0.000 0.763 309 P CB 0.702 32.486 31.700 0.141 0.000 0.816 310 G N 1.935 110.750 108.800 0.024 0.000 2.176 310 G HA2 0.030 6.922 3.960 4.887 0.000 0.253 310 G HA3 0.030 6.922 3.960 4.887 0.000 0.253 310 G C 0.372 175.270 174.900 -0.003 0.000 0.979 310 G CA -0.198 44.955 45.100 0.088 0.000 0.641 310 G HN 0.983 nan 8.290 nan 0.000 0.530 311 G N -2.356 106.147 108.800 -0.495 0.000 2.321 311 G HA2 0.712 7.604 3.960 4.887 0.000 0.296 311 G HA3 0.712 7.604 3.960 4.887 0.000 0.296 311 G C -0.838 173.638 174.900 -0.706 0.000 1.287 311 G CA 0.505 45.315 45.100 -0.483 0.000 0.846 311 G HN 1.764 nan 8.290 nan 0.000 0.508 312 V N -2.689 117.095 119.914 -0.217 0.000 2.914 312 V HA 0.916 7.968 4.120 4.887 0.000 0.314 312 V C -0.586 175.644 176.094 0.226 0.000 1.084 312 V CA -1.074 61.235 62.300 0.016 0.000 0.963 312 V CB 1.297 33.165 31.823 0.075 0.000 1.025 312 V HN 1.693 nan 8.190 nan 0.000 0.432 313 V N 4.645 124.717 119.914 0.264 0.000 2.709 313 V HA 0.792 7.844 4.120 4.887 0.000 0.308 313 V C -0.747 175.457 176.094 0.184 0.000 1.062 313 V CA -0.604 61.840 62.300 0.241 0.000 0.901 313 V CB 1.870 33.845 31.823 0.254 0.000 1.003 313 V HN 1.153 nan 8.190 nan 0.000 0.425 314 M N 6.315 126.007 119.600 0.153 0.000 2.327 314 M HA 0.880 8.292 4.480 4.887 0.000 0.298 314 M C -1.043 175.323 176.300 0.110 0.000 1.065 314 M CA -0.386 54.996 55.300 0.137 0.000 0.916 314 M CB 1.831 34.516 32.600 0.142 0.000 1.630 314 M HN 0.941 nan 8.290 nan 0.000 0.442 315 A N 2.982 125.864 122.820 0.103 0.000 2.475 315 A HA 0.964 8.216 4.320 4.887 0.000 0.301 315 A C -0.861 176.769 177.584 0.077 0.000 1.059 315 A CA -0.472 51.615 52.037 0.083 0.000 0.710 315 A CB 1.884 20.936 19.000 0.086 0.000 1.288 315 A HN 0.950 nan 8.150 nan 0.000 0.408 316 G N 0.594 109.429 108.800 0.059 0.000 2.619 316 G HA2 0.601 7.493 3.960 4.887 0.000 0.296 316 G HA3 0.601 7.493 3.960 4.887 0.000 0.296 316 G C -1.023 173.904 174.900 0.045 0.000 1.334 316 G CA -0.296 44.834 45.100 0.051 0.000 0.934 316 G HN 0.882 nan 8.290 nan 0.000 0.476 317 D N -0.745 119.680 120.400 0.041 0.000 2.433 317 D HA 0.243 7.815 4.640 4.887 0.000 0.255 317 D C 0.186 176.494 176.300 0.013 0.000 1.226 317 D CA -0.584 53.434 54.000 0.031 0.000 1.015 317 D CB 1.337 42.151 40.800 0.024 0.000 1.091 317 D HN 0.238 nan 8.370 nan 0.000 0.527 318 R N -0.630 119.871 120.500 0.001 0.000 2.437 318 R HA 0.158 7.430 4.340 4.887 0.000 0.257 318 R C 0.720 177.011 176.300 -0.014 0.000 0.927 318 R CA -0.449 55.645 56.100 -0.010 0.000 1.078 318 R CB -0.147 30.143 30.300 -0.017 0.000 1.161 318 R HN 0.467 nan 8.270 nan 0.000 0.529 319 R N 1.099 121.591 120.500 -0.013 0.000 2.531 319 R HA 0.255 7.527 4.340 4.887 0.000 0.273 319 R C -0.576 175.720 176.300 -0.007 0.000 1.070 319 R CA 0.125 56.216 56.100 -0.015 0.000 1.112 319 R CB 0.882 31.170 30.300 -0.020 0.000 1.049 319 R HN -0.030 nan 8.270 nan 0.000 0.508 320 S N 1.566 117.261 115.700 -0.009 0.000 2.547 320 S HA 0.499 7.901 4.470 4.887 0.000 0.281 320 S C -1.284 173.312 174.600 -0.008 0.000 1.118 320 S CA -0.553 57.644 58.200 -0.005 0.000 0.947 320 S CB 1.563 64.761 63.200 -0.003 0.000 1.053 320 S HN 0.741 nan 8.310 nan 0.000 0.482 321 T N 1.530 116.081 114.554 -0.006 0.000 2.906 321 T HA 0.671 7.953 4.350 4.887 0.000 0.295 321 T C -1.050 173.646 174.700 -0.007 0.000 1.061 321 T CA -0.763 61.333 62.100 -0.007 0.000 1.000 321 T CB 1.792 70.656 68.868 -0.006 0.000 1.103 321 T HN 0.470 nan 8.240 nan 0.000 0.486 322 Q N 0.809 120.604 119.800 -0.007 0.000 2.558 322 Q HA 0.554 7.826 4.340 4.887 0.000 0.252 322 Q C 0.701 176.697 176.000 -0.007 0.000 1.015 322 Q CA 0.764 56.562 55.803 -0.007 0.000 0.720 322 Q CB 0.233 28.966 28.738 -0.007 0.000 1.215 322 Q HN 1.436 nan 8.270 nan 0.000 0.500 323 G N 3.330 112.127 108.800 -0.005 0.000 2.565 323 G HA2 -0.432 6.461 3.960 4.887 0.000 0.295 323 G HA3 -0.432 6.461 3.960 4.887 0.000 0.295 323 G C 0.725 175.622 174.900 -0.005 0.000 1.165 323 G CA 0.416 45.513 45.100 -0.004 0.000 0.977 323 G HN 0.628 nan 8.290 nan 0.000 0.546 324 N N 0.404 119.100 118.700 -0.006 0.000 2.373 324 N HA 0.248 7.920 4.740 4.887 0.000 0.181 324 N C 0.942 176.446 175.510 -0.010 0.000 1.082 324 N CA -0.098 52.947 53.050 -0.008 0.000 0.885 324 N CB 0.021 38.503 38.487 -0.008 0.000 0.977 324 N HN 0.438 nan 8.380 nan 0.000 0.462 325 M N 1.395 120.989 119.600 -0.010 0.000 2.211 325 M HA 0.222 7.634 4.480 4.887 0.000 0.356 325 M C -0.357 175.935 176.300 -0.012 0.000 1.216 325 M CA -0.108 55.186 55.300 -0.011 0.000 1.134 325 M CB 1.498 34.092 32.600 -0.010 0.000 1.564 325 M HN -0.065 nan 8.290 nan 0.000 0.463 326 I N 2.504 123.065 120.570 -0.015 0.000 2.436 326 I HA 0.003 7.105 4.170 4.887 0.000 0.289 326 I C 0.987 177.095 176.117 -0.014 0.000 1.083 326 I CA 0.119 61.409 61.300 -0.017 0.000 1.372 326 I CB 0.727 38.714 38.000 -0.022 0.000 1.408 326 I HN 0.819 nan 8.210 nan 0.000 0.516 327 S N 3.278 118.970 115.700 -0.012 0.000 2.523 327 S HA 0.355 7.757 4.470 4.887 0.000 0.217 327 S C 0.561 175.155 174.600 -0.009 0.000 0.996 327 S CA -0.174 58.020 58.200 -0.010 0.000 0.921 327 S CB 0.673 63.869 63.200 -0.008 0.000 0.829 327 S HN 0.720 nan 8.310 nan 0.000 0.495 328 G N 0.332 109.126 108.800 -0.011 0.000 2.746 328 G HA2 0.584 7.476 3.960 4.887 0.000 0.297 328 G HA3 0.584 7.476 3.960 4.887 0.000 0.297 328 G C -0.295 174.594 174.900 -0.017 0.000 1.426 328 G CA -0.912 44.182 45.100 -0.011 0.000 0.989 328 G HN 0.097 nan 8.290 nan 0.000 0.520 329 R N 0.149 120.637 120.500 -0.020 0.000 2.487 329 R HA 0.158 7.430 4.340 4.887 0.000 0.272 329 R C 0.038 176.319 176.300 -0.031 0.000 0.928 329 R CA 0.253 56.334 56.100 -0.031 0.000 1.077 329 R CB 1.088 31.365 30.300 -0.038 0.000 1.265 329 R HN 0.600 nan 8.270 nan 0.000 0.537 330 D N 0.068 120.457 120.400 -0.019 0.000 2.673 330 D HA 0.042 7.614 4.640 4.887 0.000 0.278 330 D C -0.010 176.284 176.300 -0.010 0.000 1.393 330 D CA -0.240 53.752 54.000 -0.014 0.000 0.805 330 D CB 0.063 40.858 40.800 -0.009 0.000 1.110 330 D HN -0.248 nan 8.370 nan 0.000 0.476 331 V N 1.077 120.985 119.914 -0.010 0.000 2.655 331 V HA 0.143 7.195 4.120 4.887 0.000 0.300 331 V C 0.875 176.952 176.094 -0.029 0.000 1.044 331 V CA -0.058 62.237 62.300 -0.008 0.000 1.095 331 V CB 0.507 32.331 31.823 0.002 0.000 0.952 331 V HN 0.078 nan 8.190 nan 0.000 0.485 332 R N 3.813 124.278 120.500 -0.058 0.000 2.229 332 R HA 0.363 7.635 4.340 4.887 0.000 0.332 332 R C 0.380 176.537 176.300 -0.239 0.000 0.989 332 R CA -0.408 55.605 56.100 -0.144 0.000 0.842 332 R CB 1.089 31.283 30.300 -0.176 0.000 1.119 332 R HN 0.650 nan 8.270 nan 0.000 0.456 333 K N 1.053 121.340 120.400 -0.188 0.000 2.355 333 K HA 0.148 7.401 4.320 4.887 0.000 0.198 333 K C -0.043 176.458 176.600 -0.164 0.000 1.039 333 K CA 0.159 56.369 56.287 -0.128 0.000 1.075 333 K CB 1.072 33.570 32.500 -0.003 0.000 0.870 333 K HN 0.187 nan 8.250 nan 0.000 0.540 334 V N 2.190 121.950 119.914 -0.257 0.000 2.370 334 V HA 0.295 7.348 4.120 4.887 0.000 0.283 334 V C -0.965 174.982 176.094 -0.244 0.000 1.023 334 V CA -0.822 61.408 62.300 -0.116 0.000 0.857 334 V CB 0.352 32.166 31.823 -0.015 0.000 0.985 334 V HN 0.054 nan 8.190 nan 0.000 0.443 335 Y N 3.719 124.070 120.300 0.085 0.000 2.468 335 Y HA 0.593 8.075 4.550 4.887 0.000 0.342 335 Y C 0.313 176.267 175.900 0.089 0.000 1.021 335 Y CA -0.943 57.206 58.100 0.082 0.000 1.079 335 Y CB 1.788 40.300 38.460 0.087 0.000 1.226 335 Y HN 0.432 nan 8.280 nan 0.000 0.460 336 I N 2.731 123.441 120.570 0.233 0.000 2.322 336 I HA 0.059 7.161 4.170 4.887 0.000 0.292 336 I C 0.520 176.731 176.117 0.157 0.000 1.060 336 I CA 0.183 61.578 61.300 0.157 0.000 1.309 336 I CB 1.092 39.149 38.000 0.095 0.000 1.415 336 I HN 0.857 nan 8.210 nan 0.000 0.492 337 T N 3.833 118.478 114.554 0.153 0.000 2.851 337 T HA -0.030 7.253 4.350 4.887 0.000 0.262 337 T C 0.226 174.940 174.700 0.023 0.000 1.043 337 T CA 0.806 62.961 62.100 0.092 0.000 1.140 337 T CB -0.122 68.814 68.868 0.113 0.000 0.872 337 T HN 0.819 nan 8.240 nan 0.000 0.446 338 D N -0.776 119.651 120.400 0.044 0.000 2.768 338 D HA 0.179 7.751 4.640 4.887 0.000 0.327 338 D C -0.253 176.056 176.300 0.015 0.000 1.302 338 D CA -0.667 53.349 54.000 0.027 0.000 0.897 338 D CB 0.049 40.868 40.800 0.031 0.000 1.420 338 D HN -0.269 nan 8.370 nan 0.000 0.494 339 D N -1.220 119.162 120.400 -0.030 0.000 2.221 339 D HA -0.139 7.433 4.640 4.887 0.000 0.204 339 D C 0.271 176.309 176.300 -0.438 0.000 0.982 339 D CA 1.471 55.328 54.000 -0.239 0.000 0.857 339 D CB 0.089 40.699 40.800 -0.316 0.000 0.934 339 D HN 0.365 nan 8.370 nan 0.000 0.475 340 Y N -0.434 119.929 120.300 0.106 0.000 2.719 340 Y HA 0.224 7.704 4.550 4.884 0.000 0.251 340 Y C 0.003 176.015 175.900 0.187 0.000 1.159 340 Y CA -0.219 57.966 58.100 0.141 0.000 1.166 340 Y CB 0.920 39.484 38.460 0.175 0.000 1.219 340 Y HN -0.296 nan 8.280 nan 0.000 0.551 341 T N 0.369 115.078 114.554 0.259 0.000 2.933 341 T HA 0.835 8.117 4.350 4.887 0.000 0.305 341 T C -0.805 174.030 174.700 0.224 0.000 1.092 341 T CA -0.787 61.482 62.100 0.281 0.000 1.008 341 T CB 1.980 71.019 68.868 0.284 0.000 1.102 341 T HN 0.079 nan 8.240 nan 0.000 0.469 342 A N 1.802 124.770 122.820 0.248 0.000 2.414 342 A HA 0.872 8.124 4.320 4.887 0.000 0.306 342 A C -0.412 177.324 177.584 0.252 0.000 1.054 342 A CA -0.779 51.394 52.037 0.226 0.000 0.724 342 A CB 1.560 20.672 19.000 0.186 0.000 1.267 342 A HN 0.694 nan 8.150 nan 0.000 0.418 343 T N 0.813 115.526 114.554 0.265 0.000 2.841 343 T HA 0.701 7.983 4.350 4.887 0.000 0.283 343 T C 0.004 174.857 174.700 0.255 0.000 1.000 343 T CA -0.157 62.088 62.100 0.243 0.000 0.977 343 T CB 1.833 70.840 68.868 0.231 0.000 0.979 343 T HN 1.199 nan 8.240 nan 0.000 0.446 344 G N 2.260 111.177 108.800 0.194 0.000 2.609 344 G HA2 0.711 7.603 3.960 4.887 0.000 0.308 344 G HA3 0.711 7.603 3.960 4.887 0.000 0.308 344 G C -0.977 174.014 174.900 0.151 0.000 1.369 344 G CA -0.603 44.602 45.100 0.174 0.000 0.958 344 G HN 0.731 nan 8.290 nan 0.000 0.499 345 I N 1.507 122.174 120.570 0.160 0.000 2.509 345 I HA 0.666 7.768 4.170 4.887 0.000 0.293 345 I C 0.335 176.501 176.117 0.082 0.000 1.020 345 I CA -1.002 60.366 61.300 0.114 0.000 1.088 345 I CB 2.232 40.302 38.000 0.117 0.000 1.267 345 I HN 0.566 nan 8.210 nan 0.000 0.430 346 A N 3.739 126.594 122.820 0.058 0.000 2.313 346 A HA 1.010 8.262 4.320 4.887 0.000 0.323 346 A C 0.259 177.847 177.584 0.007 0.000 1.133 346 A CA 0.073 52.133 52.037 0.039 0.000 0.847 346 A CB 1.336 20.366 19.000 0.050 0.000 1.308 346 A HN 1.193 nan 8.150 nan 0.000 0.475 347 G N -0.852 107.948 108.800 -0.001 0.000 2.443 347 G HA2 0.032 6.924 3.960 4.887 0.000 0.209 347 G HA3 0.032 6.924 3.960 4.887 0.000 0.209 347 G C -0.052 174.823 174.900 -0.040 0.000 1.176 347 G CA -0.153 44.934 45.100 -0.023 0.000 1.074 347 G HN 1.410 nan 8.290 nan 0.000 0.577 348 T N 2.233 116.746 114.554 -0.070 0.000 2.754 348 T HA 0.463 7.745 4.350 4.887 0.000 0.282 348 T C 1.826 176.475 174.700 -0.086 0.000 0.923 348 T CA 1.154 63.209 62.100 -0.075 0.000 1.164 348 T CB 0.874 69.687 68.868 -0.091 0.000 0.873 348 T HN 1.697 nan 8.240 nan 0.000 0.537 349 A N 4.472 127.264 122.820 -0.048 0.000 1.896 349 A HA -0.180 7.073 4.320 4.887 0.000 0.220 349 A C 2.601 180.158 177.584 -0.046 0.000 1.206 349 A CA 2.232 54.252 52.037 -0.029 0.000 0.647 349 A CB -1.214 17.781 19.000 -0.008 0.000 0.828 349 A HN 0.934 nan 8.150 nan 0.000 0.455 350 A N -0.967 121.820 122.820 -0.055 0.000 1.892 350 A HA -0.067 7.185 4.320 4.887 0.000 0.218 350 A C 2.274 179.793 177.584 -0.108 0.000 1.188 350 A CA 2.218 54.219 52.037 -0.060 0.000 0.631 350 A CB -1.052 17.916 19.000 -0.053 0.000 0.822 350 A HN 0.568 nan 8.150 nan 0.000 0.447 351 V N -0.335 119.468 119.914 -0.184 0.000 2.379 351 V HA -0.173 6.879 4.120 4.887 0.000 0.245 351 V C 3.038 178.855 176.094 -0.461 0.000 1.044 351 V CA 1.722 63.804 62.300 -0.364 0.000 1.036 351 V CB -1.387 30.153 31.823 -0.473 0.000 0.664 351 V HN 0.627 nan 8.190 nan 0.000 0.453 352 A N 0.112 122.753 122.820 -0.299 0.000 1.892 352 A HA -0.198 7.054 4.320 4.887 0.000 0.218 352 A C 2.420 179.978 177.584 -0.043 0.000 1.188 352 A CA 2.401 54.340 52.037 -0.163 0.000 0.631 352 A CB -0.809 18.166 19.000 -0.040 0.000 0.822 352 A HN 0.332 nan 8.150 nan 0.000 0.447 353 V N -0.027 119.873 119.914 -0.023 0.000 2.307 353 V HA -0.266 6.786 4.120 4.887 0.000 0.245 353 V C 2.556 178.616 176.094 -0.058 0.000 1.045 353 V CA 2.300 64.589 62.300 -0.018 0.000 1.024 353 V CB -0.732 31.112 31.823 0.034 0.000 0.651 353 V HN 0.805 nan 8.190 nan 0.000 0.449 354 E N -0.261 119.924 120.200 -0.025 0.000 2.058 354 E HA -0.255 7.027 4.350 4.887 0.000 0.194 354 E C 2.206 178.893 176.600 0.146 0.000 0.997 354 E CA 1.674 58.094 56.400 0.034 0.000 0.801 354 E CB -0.176 29.545 29.700 0.035 0.000 0.746 354 E HN 0.463 nan 8.360 nan 0.000 0.450 355 F N 1.004 120.898 119.950 -0.094 0.000 2.065 355 F HA -0.181 7.277 4.527 4.885 0.000 0.298 355 F C 2.572 178.306 175.800 -0.111 0.000 1.112 355 F CA 1.189 59.124 58.000 -0.108 0.000 1.212 355 F CB -1.410 37.509 39.000 -0.134 0.000 0.975 355 F HN 0.150 nan 8.300 nan 0.000 0.476 356 A N -0.395 122.439 122.820 0.025 0.000 1.883 356 A HA -0.244 7.008 4.320 4.887 0.000 0.217 356 A C 2.408 179.897 177.584 -0.158 0.000 1.186 356 A CA 2.010 53.950 52.037 -0.162 0.000 0.624 356 A CB -0.832 17.755 19.000 -0.689 0.000 0.822 356 A HN 0.331 nan 8.150 nan 0.000 0.444 357 R N -1.174 119.217 120.500 -0.183 0.000 2.062 357 R HA -0.093 7.179 4.340 4.887 0.000 0.231 357 R C 2.090 178.371 176.300 -0.033 0.000 1.136 357 R CA 1.557 57.589 56.100 -0.113 0.000 0.948 357 R CB -0.428 29.817 30.300 -0.093 0.000 0.845 357 R HN 0.425 nan 8.270 nan 0.000 0.430 358 L N 0.069 121.294 121.223 0.003 0.000 2.046 358 L HA -0.202 7.070 4.340 4.887 0.000 0.208 358 L C 1.988 178.876 176.870 0.030 0.000 1.077 358 L CA 1.752 56.596 54.840 0.008 0.000 0.747 358 L CB -0.879 41.190 42.059 0.017 0.000 0.896 358 L HN 0.239 nan 8.230 nan 0.000 0.432 359 Y N 0.271 120.501 120.300 -0.116 0.000 2.128 359 Y HA -0.272 7.209 4.550 4.886 0.000 0.284 359 Y C 2.416 178.271 175.900 -0.076 0.000 1.154 359 Y CA 1.735 59.760 58.100 -0.126 0.000 1.149 359 Y CB -0.864 37.505 38.460 -0.152 0.000 0.976 359 Y HN 0.253 nan 8.280 nan 0.000 0.505 360 A N -0.822 121.951 122.820 -0.078 0.000 1.902 360 A HA -0.156 7.096 4.320 4.887 0.000 0.217 360 A C 2.431 179.951 177.584 -0.106 0.000 1.181 360 A CA 2.037 53.988 52.037 -0.144 0.000 0.623 360 A CB -1.333 17.635 19.000 -0.053 0.000 0.818 360 A HN 0.334 nan 8.150 nan 0.000 0.443 361 V N 0.047 119.925 119.914 -0.059 0.000 2.343 361 V HA -0.282 6.771 4.120 4.887 0.000 0.247 361 V C 2.554 178.635 176.094 -0.020 0.000 1.051 361 V CA 2.382 64.662 62.300 -0.033 0.000 1.036 361 V CB -0.682 31.118 31.823 -0.038 0.000 0.654 361 V HN 0.827 nan 8.190 nan 0.000 0.451 362 E N -0.231 119.938 120.200 -0.052 0.000 2.077 362 E HA -0.256 7.027 4.350 4.887 0.000 0.193 362 E C 2.159 178.760 176.600 0.003 0.000 0.989 362 E CA 1.367 57.757 56.400 -0.017 0.000 0.800 362 E CB -0.108 29.574 29.700 -0.030 0.000 0.746 362 E HN 0.380 nan 8.360 nan 0.000 0.452 363 L N 1.341 122.476 121.223 -0.148 0.000 2.017 363 L HA -0.156 7.116 4.340 4.887 0.000 0.208 363 L C 2.384 179.258 176.870 0.007 0.000 1.073 363 L CA 2.053 56.806 54.840 -0.145 0.000 0.745 363 L CB -0.694 41.175 42.059 -0.317 0.000 0.894 363 L HN 0.248 nan 8.230 nan 0.000 0.432 364 E N -2.079 118.128 120.200 0.011 0.000 2.285 364 E HA -0.241 7.041 4.350 4.887 0.000 0.194 364 E C 2.103 178.757 176.600 0.089 0.000 0.997 364 E CA 0.503 56.931 56.400 0.046 0.000 0.845 364 E CB 0.057 29.774 29.700 0.027 0.000 0.782 364 E HN 0.570 nan 8.360 nan 0.000 0.491 365 H N -0.999 118.077 119.070 0.010 0.000 2.389 365 H HA -0.158 7.330 4.556 4.886 0.000 0.299 365 H C 1.657 177.000 175.328 0.025 0.000 1.081 365 H CA 1.994 58.049 56.048 0.012 0.000 1.345 365 H CB -0.209 29.560 29.762 0.012 0.000 1.393 365 H HN 0.272 nan 8.280 nan 0.000 0.520 366 Y N 1.060 121.349 120.300 -0.018 0.000 2.163 366 Y HA -0.145 7.338 4.550 4.888 0.000 0.288 366 Y C 2.656 178.502 175.900 -0.090 0.000 1.136 366 Y CA 2.028 60.082 58.100 -0.076 0.000 1.147 366 Y CB -0.198 38.239 38.460 -0.037 0.000 0.987 366 Y HN 0.353 nan 8.280 nan 0.000 0.509 367 E N 0.150 120.411 120.200 0.103 0.000 2.058 367 E HA -0.290 6.992 4.350 4.887 0.000 0.194 367 E C 2.035 178.591 176.600 -0.073 0.000 0.997 367 E CA 1.816 58.240 56.400 0.040 0.000 0.801 367 E CB -0.058 29.686 29.700 0.073 0.000 0.746 367 E HN 0.438 nan 8.360 nan 0.000 0.450 368 K N -0.167 120.178 120.400 -0.091 0.000 2.097 368 K HA -0.131 7.122 4.320 4.887 0.000 0.205 368 K C 2.059 178.550 176.600 -0.181 0.000 1.050 368 K CA 0.709 56.931 56.287 -0.110 0.000 0.938 368 K CB -0.061 32.387 32.500 -0.086 0.000 0.718 368 K HN 0.073 nan 8.250 nan 0.000 0.442 369 L N 1.181 122.228 121.223 -0.293 0.000 2.027 369 L HA -0.126 7.147 4.340 4.887 0.000 0.206 369 L C 1.581 178.264 176.870 -0.313 0.000 1.074 369 L CA 1.875 56.514 54.840 -0.335 0.000 0.745 369 L CB -0.236 41.542 42.059 -0.469 0.000 0.898 369 L HN 0.127 nan 8.230 nan 0.000 0.433 370 E N -1.240 118.714 120.200 -0.410 0.000 2.481 370 E HA 0.224 7.506 4.350 4.887 0.000 0.198 370 E C 1.568 178.057 176.600 -0.186 0.000 1.027 370 E CA 0.668 56.853 56.400 -0.358 0.000 0.900 370 E CB 0.204 29.523 29.700 -0.636 0.000 0.993 370 E HN 0.416 nan 8.360 nan 0.000 0.482 371 G N 1.063 109.780 108.800 -0.139 0.000 2.220 371 G HA2 -0.285 6.607 3.960 4.887 0.000 0.269 371 G HA3 -0.285 6.607 3.960 4.887 0.000 0.269 371 G C 0.298 175.188 174.900 -0.015 0.000 0.977 371 G CA 0.731 45.793 45.100 -0.063 0.000 0.634 371 G HN 0.316 nan 8.290 nan 0.000 0.539 372 V N 0.528 120.442 119.914 -0.000 0.000 2.971 372 V HA 0.783 7.835 4.120 4.887 0.000 0.309 372 V C -2.382 173.799 176.094 0.144 0.000 1.130 372 V CA -1.848 60.493 62.300 0.070 0.000 0.964 372 V CB 2.405 34.270 31.823 0.070 0.000 1.029 372 V HN 0.032 nan 8.190 nan 0.000 0.427 373 P HA 0.260 nan 4.420 nan 0.000 0.272 373 P C -0.872 176.494 177.300 0.110 0.000 1.230 373 P CA -0.345 62.845 63.100 0.149 0.000 0.788 373 P CB 0.385 32.164 31.700 0.132 0.000 0.949 374 L N 1.920 123.144 121.223 0.003 0.000 2.461 374 L HA 0.164 7.436 4.340 4.887 0.000 0.272 374 L C 0.916 177.694 176.870 -0.154 0.000 1.197 374 L CA 0.576 55.267 54.840 -0.248 0.000 0.836 374 L CB -0.331 41.475 42.059 -0.421 0.000 1.105 374 L HN 0.510 nan 8.230 nan 0.000 0.477 375 T N 0.360 114.804 114.554 -0.183 0.000 2.802 375 T HA 0.011 7.293 4.350 4.887 0.000 0.305 375 T C 1.165 175.819 174.700 -0.077 0.000 1.053 375 T CA -0.057 61.958 62.100 -0.142 0.000 1.058 375 T CB 0.088 68.874 68.868 -0.137 0.000 0.988 375 T HN 0.425 nan 8.240 nan 0.000 0.539 376 F N 1.651 121.527 119.950 -0.123 0.000 2.161 376 F HA 0.016 7.476 4.527 4.888 0.000 0.300 376 F C 2.573 178.295 175.800 -0.131 0.000 1.089 376 F CA 1.558 59.504 58.000 -0.089 0.000 1.282 376 F CB -1.028 37.934 39.000 -0.063 0.000 1.010 376 F HN 0.776 nan 8.300 nan 0.000 0.485 377 A N 0.005 122.734 122.820 -0.151 0.000 1.933 377 A HA -0.054 7.199 4.320 4.887 0.000 0.218 377 A C 2.523 179.896 177.584 -0.351 0.000 1.175 377 A CA 1.623 53.492 52.037 -0.280 0.000 0.628 377 A CB -1.746 17.165 19.000 -0.148 0.000 0.814 377 A HN 0.475 nan 8.150 nan 0.000 0.444 378 G N -0.315 108.319 108.800 -0.278 0.000 2.422 378 G HA2 -0.217 6.675 3.960 4.887 0.000 0.218 378 G HA3 -0.217 6.675 3.960 4.887 0.000 0.218 378 G C 1.662 176.384 174.900 -0.297 0.000 1.146 378 G CA 1.078 46.009 45.100 -0.282 0.000 0.769 378 G HN 0.584 nan 8.290 nan 0.000 0.547 379 K N -0.063 120.137 120.400 -0.332 0.000 2.026 379 K HA 0.028 7.280 4.320 4.887 0.000 0.208 379 K C 2.411 178.879 176.600 -0.220 0.000 1.048 379 K CA 0.977 57.109 56.287 -0.258 0.000 0.929 379 K CB -0.257 32.056 32.500 -0.312 0.000 0.713 379 K HN 0.309 nan 8.250 nan 0.000 0.439 380 I N 1.398 121.682 120.570 -0.478 0.000 2.163 380 I HA -0.325 6.777 4.170 4.887 0.000 0.243 380 I C 2.261 178.162 176.117 -0.361 0.000 1.085 380 I CA 1.227 62.252 61.300 -0.459 0.000 1.347 380 I CB -0.367 37.129 38.000 -0.841 0.000 1.044 380 I HN 0.230 nan 8.210 nan 0.000 0.408 381 N N 0.834 119.298 118.700 -0.393 0.000 2.120 381 N HA -0.177 7.496 4.740 4.887 0.000 0.188 381 N C 1.967 177.404 175.510 -0.122 0.000 1.024 381 N CA 1.336 54.240 53.050 -0.243 0.000 0.852 381 N CB 0.020 38.394 38.487 -0.189 0.000 1.003 381 N HN 0.079 nan 8.380 nan 0.000 0.424 382 R N -0.062 120.376 120.500 -0.103 0.000 2.096 382 R HA -0.081 7.191 4.340 4.887 0.000 0.235 382 R C 1.911 178.161 176.300 -0.083 0.000 1.127 382 R CA 0.581 56.656 56.100 -0.042 0.000 0.968 382 R CB -1.011 29.294 30.300 0.008 0.000 0.861 382 R HN 0.313 nan 8.270 nan 0.000 0.440 383 L N 0.872 121.993 121.223 -0.169 0.000 2.056 383 L HA -0.039 7.233 4.340 4.887 0.000 0.207 383 L C 2.229 178.843 176.870 -0.427 0.000 1.078 383 L CA 1.854 56.352 54.840 -0.570 0.000 0.749 383 L CB -0.773 40.739 42.059 -0.913 0.000 0.901 383 L HN 0.117 nan 8.230 nan 0.000 0.433 384 A N -0.461 122.304 122.820 -0.092 0.000 1.933 384 A HA -0.177 7.075 4.320 4.887 0.000 0.218 384 A C 2.289 179.885 177.584 0.021 0.000 1.175 384 A CA 1.989 54.103 52.037 0.128 0.000 0.628 384 A CB -0.804 18.393 19.000 0.328 0.000 0.814 384 A HN 0.485 nan 8.150 nan 0.000 0.444 385 I N -1.093 119.457 120.570 -0.034 0.000 2.226 385 I HA -0.275 6.827 4.170 4.887 0.000 0.245 385 I C 2.716 178.772 176.117 -0.101 0.000 1.100 385 I CA 1.685 62.961 61.300 -0.040 0.000 1.374 385 I CB -0.199 37.777 38.000 -0.040 0.000 1.057 385 I HN 0.444 nan 8.210 nan 0.000 0.413 386 M N 0.152 119.623 119.600 -0.214 0.000 2.132 386 M HA -0.183 7.230 4.480 4.887 0.000 0.263 386 M C 2.268 178.338 176.300 -0.383 0.000 1.065 386 M CA 1.687 56.767 55.300 -0.366 0.000 1.122 386 M CB 0.076 32.323 32.600 -0.590 0.000 1.365 386 M HN 0.034 nan 8.290 nan 0.000 0.411 387 V N 0.241 119.964 119.914 -0.318 0.000 2.358 387 V HA -0.235 6.817 4.120 4.887 0.000 0.246 387 V C 2.425 178.547 176.094 0.046 0.000 1.047 387 V CA 1.792 64.045 62.300 -0.078 0.000 1.035 387 V CB -0.828 30.966 31.823 -0.048 0.000 0.658 387 V HN 0.476 nan 8.190 nan 0.000 0.452 388 R N 1.483 121.997 120.500 0.023 0.000 2.096 388 R HA -0.078 7.194 4.340 4.887 0.000 0.235 388 R C 2.183 178.506 176.300 0.039 0.000 1.127 388 R CA 1.825 57.951 56.100 0.044 0.000 0.968 388 R CB -1.390 28.936 30.300 0.043 0.000 0.861 388 R HN 0.433 nan 8.270 nan 0.000 0.440 389 G N -0.480 108.331 108.800 0.018 0.000 2.448 389 G HA2 -0.284 6.609 3.960 4.887 0.000 0.219 389 G HA3 -0.284 6.609 3.960 4.887 0.000 0.219 389 G C 1.323 176.261 174.900 0.063 0.000 1.127 389 G CA 0.847 45.962 45.100 0.025 0.000 0.766 389 G HN 0.445 nan 8.290 nan 0.000 0.552 390 N N -0.403 118.365 118.700 0.114 0.000 2.336 390 N HA 0.099 7.771 4.740 4.887 0.000 0.189 390 N C 1.756 177.320 175.510 0.090 0.000 1.113 390 N CA -0.197 52.939 53.050 0.144 0.000 0.858 390 N CB -0.009 38.665 38.487 0.312 0.000 0.970 390 N HN 0.170 nan 8.380 nan 0.000 0.471 391 L N 0.354 121.619 121.223 0.070 0.000 2.083 391 L HA 0.023 7.295 4.340 4.887 0.000 0.209 391 L C 1.996 178.887 176.870 0.034 0.000 1.083 391 L CA 1.737 56.608 54.840 0.052 0.000 0.752 391 L CB -0.894 41.192 42.059 0.045 0.000 0.899 391 L HN 0.182 nan 8.230 nan 0.000 0.433 392 A N -0.579 122.259 122.820 0.030 0.000 1.877 392 A HA -0.111 7.141 4.320 4.887 0.000 0.216 392 A C 2.451 180.044 177.584 0.016 0.000 1.186 392 A CA 1.835 53.884 52.037 0.020 0.000 0.620 392 A CB -1.176 17.835 19.000 0.018 0.000 0.822 392 A HN 0.552 nan 8.150 nan 0.000 0.443 393 A N -0.217 122.614 122.820 0.018 0.000 1.933 393 A HA 0.182 7.434 4.320 4.887 0.000 0.218 393 A C 2.472 180.055 177.584 -0.002 0.000 1.175 393 A CA 1.966 54.007 52.037 0.006 0.000 0.628 393 A CB -0.953 18.051 19.000 0.007 0.000 0.814 393 A HN 1.077 nan 8.150 nan 0.000 0.444 394 A N -0.473 122.351 122.820 0.006 0.000 1.972 394 A HA -0.129 7.123 4.320 4.887 0.000 0.219 394 A C 2.172 179.756 177.584 0.000 0.000 1.169 394 A CA 1.760 53.796 52.037 -0.001 0.000 0.635 394 A CB -0.556 18.454 19.000 0.017 0.000 0.810 394 A HN 0.541 nan 8.150 nan 0.000 0.446 395 M N -1.186 118.417 119.600 0.006 0.000 2.460 395 M HA -0.127 7.285 4.480 4.887 0.000 0.263 395 M C 1.572 177.872 176.300 0.000 0.000 1.071 395 M CA 1.086 56.389 55.300 0.005 0.000 1.096 395 M CB -0.081 32.524 32.600 0.008 0.000 1.408 395 M HN 0.436 nan 8.290 nan 0.000 0.463 396 Q N -0.613 119.185 119.800 -0.003 0.000 2.220 396 Q HA 0.213 7.485 4.340 4.887 0.000 0.205 396 Q C 0.840 176.834 176.000 -0.011 0.000 0.865 396 Q CA 0.258 56.058 55.803 -0.005 0.000 0.960 396 Q CB 0.881 29.616 28.738 -0.005 0.000 1.097 396 Q HN 0.641 nan 8.270 nan 0.000 0.493 397 G N 0.402 109.193 108.800 -0.014 0.000 2.163 397 G HA2 -0.209 6.684 3.960 4.887 0.000 0.213 397 G HA3 -0.209 6.684 3.960 4.887 0.000 0.213 397 G C 0.257 175.136 174.900 -0.034 0.000 0.991 397 G CA -0.400 44.688 45.100 -0.020 0.000 0.653 397 G HN 0.322 nan 8.290 nan 0.000 0.518 398 L N 0.811 122.010 121.223 -0.040 0.000 2.984 398 L HA 0.454 7.727 4.340 4.887 0.000 0.246 398 L C 0.853 177.667 176.870 -0.093 0.000 1.268 398 L CA -0.600 54.198 54.840 -0.069 0.000 1.054 398 L CB 0.317 42.336 42.059 -0.066 0.000 1.393 398 L HN 0.260 nan 8.230 nan 0.000 0.532 399 L N 1.783 122.967 121.223 -0.066 0.000 2.410 399 L HA 0.496 7.768 4.340 4.887 0.000 0.273 399 L C 0.179 176.989 176.870 -0.099 0.000 1.144 399 L CA 0.335 55.140 54.840 -0.060 0.000 0.863 399 L CB 0.737 42.783 42.059 -0.022 0.000 1.140 399 L HN 0.162 nan 8.230 nan 0.000 0.463 400 A N 6.787 129.531 122.820 -0.127 0.000 2.353 400 A HA 0.677 7.929 4.320 4.887 0.000 0.299 400 A C -1.265 176.320 177.584 0.003 0.000 1.089 400 A CA -0.544 51.401 52.037 -0.153 0.000 0.736 400 A CB 0.848 19.566 19.000 -0.471 0.000 1.195 400 A HN 0.692 nan 8.150 nan 0.000 0.447 401 L N 4.846 126.089 121.223 0.034 0.000 2.325 401 L HA 0.528 7.800 4.340 4.887 0.000 0.281 401 L C -2.267 174.650 176.870 0.078 0.000 1.004 401 L CA -1.876 53.014 54.840 0.082 0.000 0.823 401 L CB 2.675 44.789 42.059 0.091 0.000 1.236 401 L HN 0.539 nan 8.230 nan 0.000 0.415 402 P HA 0.390 nan 4.420 nan 0.000 0.283 402 P C -1.455 175.920 177.300 0.124 0.000 1.271 402 P CA -0.722 62.373 63.100 -0.008 0.000 0.841 402 P CB 2.665 34.215 31.700 -0.250 0.000 1.122 403 L N 1.855 123.170 121.223 0.153 0.000 2.409 403 L HA 0.561 7.833 4.340 4.887 0.000 0.272 403 L C -1.467 175.545 176.870 0.236 0.000 0.980 403 L CA -0.928 54.058 54.840 0.245 0.000 0.826 403 L CB 1.451 43.622 42.059 0.187 0.000 1.268 403 L HN 0.178 nan 8.230 nan 0.000 0.407 404 L N 4.872 126.294 121.223 0.331 0.000 2.341 404 L HA 0.960 8.232 4.340 4.887 0.000 0.278 404 L C -0.785 176.275 176.870 0.317 0.000 1.005 404 L CA -0.090 54.942 54.840 0.320 0.000 0.818 404 L CB 1.599 43.893 42.059 0.391 0.000 1.259 404 L HN 0.797 nan 8.230 nan 0.000 0.418 405 A N 3.016 126.017 122.820 0.301 0.000 2.414 405 A HA 0.981 8.233 4.320 4.887 0.000 0.306 405 A C -0.440 177.322 177.584 0.297 0.000 1.054 405 A CA 0.126 52.320 52.037 0.262 0.000 0.724 405 A CB 1.551 20.672 19.000 0.201 0.000 1.267 405 A HN 1.025 nan 8.150 nan 0.000 0.418 406 G N -0.700 108.223 108.800 0.205 0.000 2.608 406 G HA2 0.528 7.420 3.960 4.887 0.000 0.291 406 G HA3 0.528 7.420 3.960 4.887 0.000 0.291 406 G C -2.159 172.743 174.900 0.004 0.000 1.425 406 G CA -0.425 44.788 45.100 0.187 0.000 0.787 406 G HN 1.045 nan 8.290 nan 0.000 0.484 407 Y N 0.785 121.064 120.300 -0.036 0.000 2.350 407 Y HA 0.562 8.041 4.550 4.882 0.000 0.338 407 Y C -1.094 174.688 175.900 -0.196 0.000 0.961 407 Y CA -0.843 57.198 58.100 -0.099 0.000 1.100 407 Y CB 2.269 40.773 38.460 0.073 0.000 1.179 407 Y HN 0.469 nan 8.280 nan 0.000 0.454 408 D N 6.701 126.777 120.400 -0.540 0.000 2.396 408 D HA 0.120 7.692 4.640 4.887 0.000 0.225 408 D C 1.241 177.392 176.300 -0.249 0.000 1.121 408 D CA -0.311 53.494 54.000 -0.326 0.000 0.853 408 D CB 0.602 41.175 40.800 -0.378 0.000 1.043 408 D HN 0.697 nan 8.370 nan 0.000 0.500 409 I N 1.574 122.075 120.570 -0.116 0.000 2.286 409 I HA -0.205 6.897 4.170 4.887 0.000 0.248 409 I C 0.613 176.573 176.117 -0.262 0.000 1.115 409 I CA 1.151 62.333 61.300 -0.197 0.000 1.392 409 I CB -0.449 37.312 38.000 -0.398 0.000 1.065 409 I HN 0.271 nan 8.210 nan 0.000 0.418 410 H N 1.874 120.882 119.070 -0.102 0.000 2.547 410 H HA 0.482 7.969 4.556 4.886 0.000 0.266 410 H C 1.232 176.512 175.328 -0.081 0.000 0.988 410 H CA 0.172 56.180 56.048 -0.068 0.000 1.147 410 H CB -0.362 29.375 29.762 -0.040 0.000 1.365 410 H HN 0.484 nan 8.280 nan 0.000 0.589 411 A N 0.636 123.428 122.820 -0.046 0.000 2.466 411 A HA 0.139 7.391 4.320 4.887 0.000 0.238 411 A C 1.647 179.186 177.584 -0.074 0.000 1.074 411 A CA 0.303 52.283 52.037 -0.094 0.000 0.774 411 A CB 0.260 19.133 19.000 -0.212 0.000 1.015 411 A HN 0.497 nan 8.150 nan 0.000 0.498 412 S N 0.355 116.020 115.700 -0.058 0.000 2.368 412 S HA -0.087 7.315 4.470 4.887 0.000 0.225 412 S C 0.475 175.046 174.600 -0.049 0.000 1.030 412 S CA 1.383 59.558 58.200 -0.042 0.000 0.999 412 S CB -0.280 62.900 63.200 -0.033 0.000 0.844 412 S HN 0.894 nan 8.310 nan 0.000 0.459 413 D N 0.814 121.173 120.400 -0.067 0.000 2.696 413 D HA 0.446 8.018 4.640 4.887 0.000 0.251 413 D C -2.501 173.752 176.300 -0.079 0.000 1.188 413 D CA -2.476 51.490 54.000 -0.055 0.000 0.876 413 D CB 1.960 42.735 40.800 -0.041 0.000 1.334 413 D HN -0.218 nan 8.370 nan 0.000 0.540 414 P HA -0.095 nan 4.420 nan 0.000 0.217 414 P C 1.070 178.377 177.300 0.011 0.000 1.150 414 P CA 0.894 63.992 63.100 -0.004 0.000 0.832 414 P CB 0.407 32.148 31.700 0.068 0.000 0.787 415 Q N -1.139 118.667 119.800 0.010 0.000 2.364 415 Q HA -0.021 7.251 4.340 4.887 0.000 0.207 415 Q C 1.901 177.883 176.000 -0.030 0.000 0.970 415 Q CA 1.199 57.013 55.803 0.019 0.000 0.888 415 Q CB -0.980 27.774 28.738 0.025 0.000 0.951 415 Q HN 0.028 nan 8.270 nan 0.000 0.469 416 S N -1.455 114.202 115.700 -0.072 0.000 2.557 416 S HA 0.333 7.735 4.470 4.887 0.000 0.223 416 S C 1.258 175.731 174.600 -0.213 0.000 0.969 416 S CA 0.373 58.507 58.200 -0.109 0.000 0.927 416 S CB 0.092 63.246 63.200 -0.078 0.000 0.806 416 S HN 0.407 nan 8.310 nan 0.000 0.489 417 A N 0.841 123.448 122.820 -0.354 0.000 2.209 417 A HA 0.367 7.619 4.320 4.887 0.000 0.212 417 A C 1.309 178.485 177.584 -0.680 0.000 1.158 417 A CA 0.484 52.142 52.037 -0.633 0.000 0.742 417 A CB -0.769 17.578 19.000 -1.089 0.000 0.790 417 A HN 0.523 nan 8.150 nan 0.000 0.472 418 G N 0.015 108.552 108.800 -0.440 0.000 2.432 418 G HA2 0.437 7.329 3.960 4.887 0.000 0.239 418 G HA3 0.437 7.329 3.960 4.887 0.000 0.239 418 G C -0.096 174.642 174.900 -0.269 0.000 1.291 418 G CA -0.381 44.549 45.100 -0.283 0.000 0.863 418 G HN 0.280 nan 8.290 nan 0.000 0.560 419 R N 1.047 121.394 120.500 -0.255 0.000 2.621 419 R HA 0.472 7.745 4.340 4.887 0.000 0.284 419 R C -1.020 175.275 176.300 -0.007 0.000 0.998 419 R CA -0.725 55.237 56.100 -0.229 0.000 0.895 419 R CB 2.272 32.166 30.300 -0.677 0.000 1.195 419 R HN 0.472 nan 8.270 nan 0.000 0.450 420 I N 2.349 122.956 120.570 0.062 0.000 2.478 420 I HA 0.357 7.459 4.170 4.887 0.000 0.287 420 I C -0.664 175.535 176.117 0.138 0.000 1.042 420 I CA -1.013 60.360 61.300 0.121 0.000 1.067 420 I CB 2.403 40.446 38.000 0.072 0.000 1.233 420 I HN 0.104 nan 8.210 nan 0.000 0.431 421 V N 4.698 124.726 119.914 0.189 0.000 2.487 421 V HA 0.457 7.509 4.120 4.887 0.000 0.298 421 V C 0.105 176.239 176.094 0.067 0.000 1.028 421 V CA -0.577 61.776 62.300 0.088 0.000 0.860 421 V CB 1.827 33.678 31.823 0.046 0.000 0.991 421 V HN 0.843 nan 8.190 nan 0.000 0.427 422 S N 3.985 119.656 115.700 -0.049 0.000 2.651 422 S HA 0.879 8.281 4.470 4.887 0.000 0.291 422 S C -0.992 173.519 174.600 -0.147 0.000 1.141 422 S CA -0.561 57.670 58.200 0.052 0.000 1.027 422 S CB 1.495 64.724 63.200 0.049 0.000 1.043 422 S HN 0.370 nan 8.310 nan 0.000 0.530 423 F N 0.511 120.513 119.950 0.087 0.000 2.576 423 F HA 0.473 7.930 4.527 4.885 0.000 0.313 423 F C -0.146 175.689 175.800 0.059 0.000 1.078 423 F CA -0.868 57.186 58.000 0.090 0.000 0.921 423 F CB 1.925 40.971 39.000 0.077 0.000 1.232 423 F HN 0.750 nan 8.300 nan 0.000 0.459 424 D N 0.872 121.402 120.400 0.216 0.000 2.440 424 D HA 0.496 8.069 4.640 4.887 0.000 0.258 424 D C 0.743 177.127 176.300 0.140 0.000 1.092 424 D CA -0.673 53.405 54.000 0.130 0.000 1.016 424 D CB 1.115 41.949 40.800 0.058 0.000 1.141 424 D HN 0.537 nan 8.370 nan 0.000 0.552 425 A N -0.016 122.861 122.820 0.094 0.000 2.076 425 A HA 0.078 7.330 4.320 4.887 0.000 0.220 425 A C 1.928 179.562 177.584 0.083 0.000 1.160 425 A CA 1.804 53.893 52.037 0.085 0.000 0.653 425 A CB -1.098 17.936 19.000 0.056 0.000 0.801 425 A HN 0.693 nan 8.150 nan 0.000 0.455 426 A N -2.180 120.685 122.820 0.075 0.000 2.275 426 A HA 0.440 7.692 4.320 4.887 0.000 0.212 426 A C 1.703 179.342 177.584 0.091 0.000 1.201 426 A CA 1.095 53.171 52.037 0.064 0.000 0.843 426 A CB -0.673 18.349 19.000 0.037 0.000 0.873 426 A HN 1.800 nan 8.150 nan 0.000 0.492 427 G N -1.657 107.229 108.800 0.143 0.000 2.176 427 G HA2 -0.049 6.844 3.960 4.887 0.000 0.232 427 G HA3 -0.049 6.844 3.960 4.887 0.000 0.232 427 G C 0.705 175.770 174.900 0.275 0.000 0.986 427 G CA 0.080 45.313 45.100 0.221 0.000 0.643 427 G HN 1.421 nan 8.290 nan 0.000 0.522 428 G N 0.911 109.791 108.800 0.133 0.000 2.343 428 G HA2 0.440 7.332 3.960 4.887 0.000 0.254 428 G HA3 0.440 7.332 3.960 4.887 0.000 0.254 428 G C 0.619 175.509 174.900 -0.016 0.000 1.277 428 G CA 0.389 45.479 45.100 -0.016 0.000 0.909 428 G HN 0.955 nan 8.290 nan 0.000 0.502 429 W N 1.977 123.160 121.300 -0.194 0.000 2.647 429 W HA 0.682 8.271 4.660 4.881 0.000 0.353 429 W C -0.947 175.374 176.519 -0.331 0.000 1.080 429 W CA -1.659 55.388 57.345 -0.496 0.000 1.208 429 W CB 1.449 30.474 29.460 -0.726 0.000 1.396 429 W HN 0.444 nan 8.180 nan 0.000 0.573 430 N N 1.264 119.921 118.700 -0.071 0.000 2.478 430 N HA 0.336 8.008 4.740 4.887 0.000 0.291 430 N C -1.790 173.756 175.510 0.061 0.000 1.090 430 N CA -0.496 52.526 53.050 -0.048 0.000 0.911 430 N CB 1.691 40.104 38.487 -0.124 0.000 1.546 430 N HN 0.459 nan 8.380 nan 0.000 0.500 431 I N 1.980 122.648 120.570 0.163 0.000 2.421 431 I HA 0.095 7.197 4.170 4.887 0.000 0.291 431 I C 0.508 176.646 176.117 0.036 0.000 1.089 431 I CA -0.301 61.078 61.300 0.132 0.000 1.354 431 I CB 0.470 38.583 38.000 0.188 0.000 1.413 431 I HN 0.552 nan 8.210 nan 0.000 0.513 432 E N 6.356 126.559 120.200 0.005 0.000 2.366 432 E HA -0.014 7.268 4.350 4.887 0.000 0.266 432 E C 0.346 176.907 176.600 -0.064 0.000 1.015 432 E CA 0.478 56.846 56.400 -0.054 0.000 0.906 432 E CB 0.632 30.287 29.700 -0.075 0.000 0.979 432 E HN 0.355 nan 8.360 nan 0.000 0.443 433 E N 3.521 123.668 120.200 -0.088 0.000 2.489 433 E HA 0.036 7.318 4.350 4.887 0.000 0.204 433 E C 0.112 176.648 176.600 -0.107 0.000 1.006 433 E CA 0.192 56.547 56.400 -0.075 0.000 0.936 433 E CB 0.449 30.117 29.700 -0.053 0.000 1.002 433 E HN 0.625 nan 8.360 nan 0.000 0.488 434 E N 0.006 120.087 120.200 -0.197 0.000 2.437 434 E HA 0.152 7.434 4.350 4.887 0.000 0.189 434 E C 0.831 177.187 176.600 -0.406 0.000 1.054 434 E CA 0.304 56.540 56.400 -0.273 0.000 0.874 434 E CB 0.487 29.974 29.700 -0.356 0.000 1.011 434 E HN 0.305 nan 8.360 nan 0.000 0.474 435 G N 1.097 109.716 108.800 -0.303 0.000 2.284 435 G HA2 -0.291 6.601 3.960 4.887 0.000 0.230 435 G HA3 -0.291 6.601 3.960 4.887 0.000 0.230 435 G C -0.079 174.662 174.900 -0.265 0.000 1.021 435 G CA 0.435 45.361 45.100 -0.291 0.000 0.619 435 G HN 0.338 nan 8.290 nan 0.000 0.510 436 Y N -1.467 118.642 120.300 -0.318 0.000 2.655 436 Y HA 0.893 8.361 4.550 4.864 0.000 0.336 436 Y C -0.599 175.248 175.900 -0.089 0.000 1.154 436 Y CA -1.156 56.834 58.100 -0.183 0.000 1.055 436 Y CB 1.143 39.460 38.460 -0.239 0.000 1.295 436 Y HN 0.462 nan 8.280 nan 0.000 0.465 437 Q N 1.184 121.096 119.800 0.187 0.000 2.633 437 Q HA 0.860 8.132 4.340 4.887 0.000 0.289 437 Q C -2.063 174.034 176.000 0.162 0.000 0.940 437 Q CA -0.153 55.725 55.803 0.125 0.000 0.785 437 Q CB 2.473 31.243 28.738 0.054 0.000 1.467 437 Q HN 1.387 nan 8.270 nan 0.000 0.401 438 A N 0.574 123.473 122.820 0.131 0.000 2.606 438 A HA 0.879 8.131 4.320 4.887 0.000 0.293 438 A C -1.702 175.942 177.584 0.101 0.000 1.082 438 A CA -0.191 51.918 52.037 0.120 0.000 0.685 438 A CB 1.791 20.862 19.000 0.118 0.000 1.284 438 A HN 0.816 nan 8.150 nan 0.000 0.408 439 V N -0.002 119.971 119.914 0.098 0.000 3.049 439 V HA 0.912 7.964 4.120 4.887 0.000 0.309 439 V C 0.226 176.366 176.094 0.077 0.000 1.148 439 V CA 1.074 63.427 62.300 0.089 0.000 0.990 439 V CB 1.924 33.811 31.823 0.107 0.000 1.039 439 V HN 2.908 nan 8.190 nan 0.000 0.430 440 G N 2.968 111.806 108.800 0.063 0.000 2.541 440 G HA2 -0.005 6.887 3.960 4.887 0.000 0.686 440 G HA3 -0.005 6.887 3.960 4.887 0.000 0.686 440 G C 0.556 175.487 174.900 0.052 0.000 1.286 440 G CA 0.356 45.490 45.100 0.056 0.000 0.894 440 G HN 2.085 nan 8.290 nan 0.000 0.575 441 S N -1.230 114.501 115.700 0.052 0.000 2.493 441 S HA 0.158 7.560 4.470 4.887 0.000 0.243 441 S C 1.940 176.603 174.600 0.103 0.000 0.991 441 S CA 1.892 60.129 58.200 0.061 0.000 0.957 441 S CB 0.054 63.288 63.200 0.057 0.000 0.756 441 S HN 2.178 nan 8.310 nan 0.000 0.521 442 G N 0.844 109.716 108.800 0.119 0.000 3.377 442 G HA2 0.241 7.133 3.960 4.887 0.000 0.257 442 G HA3 0.241 7.133 3.960 4.887 0.000 0.257 442 G C 1.191 176.186 174.900 0.159 0.000 1.038 442 G CA 0.328 45.557 45.100 0.215 0.000 0.809 442 G HN 0.613 nan 8.290 nan 0.000 0.526 443 S N 0.641 116.389 115.700 0.080 0.000 2.387 443 S HA -0.134 7.268 4.470 4.887 0.000 0.230 443 S C 2.187 176.797 174.600 0.018 0.000 1.035 443 S CA 0.963 59.199 58.200 0.060 0.000 1.014 443 S CB -0.248 62.982 63.200 0.051 0.000 0.836 443 S HN 0.101 nan 8.310 nan 0.000 0.466 444 L N 0.402 121.570 121.223 -0.093 0.000 2.027 444 L HA 0.152 7.424 4.340 4.887 0.000 0.206 444 L C 2.351 179.126 176.870 -0.159 0.000 1.074 444 L CA 1.533 56.259 54.840 -0.190 0.000 0.745 444 L CB -1.156 40.671 42.059 -0.387 0.000 0.898 444 L HN 0.251 nan 8.230 nan 0.000 0.433 445 F N -0.576 119.391 119.950 0.028 0.000 2.134 445 F HA -0.197 7.258 4.527 4.881 0.000 0.299 445 F C 2.458 178.273 175.800 0.024 0.000 1.097 445 F CA 1.125 59.138 58.000 0.022 0.000 1.264 445 F CB -1.320 37.687 39.000 0.012 0.000 1.001 445 F HN 0.077 nan 8.300 nan 0.000 0.479 446 A N -0.098 122.840 122.820 0.196 0.000 1.898 446 A HA -0.169 7.083 4.320 4.887 0.000 0.216 446 A C 2.255 179.877 177.584 0.063 0.000 1.181 446 A CA 1.490 53.599 52.037 0.119 0.000 0.620 446 A CB -0.603 18.463 19.000 0.110 0.000 0.819 446 A HN 0.300 nan 8.150 nan 0.000 0.442 447 K N -0.130 120.318 120.400 0.079 0.000 2.097 447 K HA -0.066 7.186 4.320 4.887 0.000 0.206 447 K C 2.242 178.877 176.600 0.059 0.000 1.049 447 K CA 1.464 57.816 56.287 0.107 0.000 0.933 447 K CB -0.156 32.446 32.500 0.170 0.000 0.717 447 K HN 0.414 nan 8.250 nan 0.000 0.442 448 S N 0.257 115.992 115.700 0.058 0.000 2.428 448 S HA -0.095 7.308 4.470 4.887 0.000 0.230 448 S C 1.934 176.554 174.600 0.034 0.000 1.014 448 S CA 1.011 59.244 58.200 0.056 0.000 0.957 448 S CB -0.018 63.221 63.200 0.066 0.000 0.784 448 S HN 0.284 nan 8.310 nan 0.000 0.499 449 S N 1.310 117.029 115.700 0.031 0.000 2.357 449 S HA 0.064 7.466 4.470 4.887 0.000 0.221 449 S C 1.908 176.469 174.600 -0.066 0.000 1.031 449 S CA 0.809 59.019 58.200 0.017 0.000 0.982 449 S CB -0.278 62.953 63.200 0.052 0.000 0.853 449 S HN 0.423 nan 8.310 nan 0.000 0.458 450 M N 1.178 120.665 119.600 -0.188 0.000 2.159 450 M HA -0.102 7.310 4.480 4.887 0.000 0.263 450 M C 2.336 178.341 176.300 -0.492 0.000 1.063 450 M CA 1.426 56.471 55.300 -0.426 0.000 1.110 450 M CB -0.392 31.725 32.600 -0.806 0.000 1.374 450 M HN 0.327 nan 8.290 nan 0.000 0.411 451 K N 0.656 120.853 120.400 -0.339 0.000 2.103 451 K HA -0.179 7.073 4.320 4.887 0.000 0.207 451 K C 1.691 178.314 176.600 0.039 0.000 1.048 451 K CA 1.249 57.520 56.287 -0.027 0.000 0.930 451 K CB 0.126 32.697 32.500 0.119 0.000 0.716 451 K HN 0.148 nan 8.250 nan 0.000 0.444 452 K N 0.331 120.739 120.400 0.013 0.000 2.365 452 K HA 0.032 7.284 4.320 4.887 0.000 0.197 452 K C 1.794 178.416 176.600 0.036 0.000 1.042 452 K CA 0.530 56.839 56.287 0.037 0.000 0.987 452 K CB 0.329 32.848 32.500 0.032 0.000 0.779 452 K HN 0.273 nan 8.250 nan 0.000 0.484 453 L N -1.149 120.087 121.223 0.020 0.000 2.609 453 L HA 0.085 7.357 4.340 4.887 0.000 0.230 453 L C 1.890 178.803 176.870 0.072 0.000 1.087 453 L CA -0.048 54.810 54.840 0.030 0.000 0.874 453 L CB -0.184 41.882 42.059 0.012 0.000 1.114 453 L HN -0.044 nan 8.230 nan 0.000 0.488 454 Y N 1.817 122.081 120.300 -0.061 0.000 2.241 454 Y HA -0.340 4.262 4.550 0.087 0.000 0.286 454 Y C 2.844 178.770 175.900 0.044 0.000 1.166 454 Y CA 1.411 59.511 58.100 -0.001 0.000 1.203 454 Y CB -0.259 38.240 38.460 0.065 0.000 0.977 454 Y HN 0.306 nan 8.280 nan 0.000 0.529 455 S N -0.700 115.007 115.700 0.011 0.000 2.419 455 S HA -0.252 7.151 4.470 4.887 0.000 0.233 455 S C 1.578 176.116 174.600 -0.103 0.000 1.016 455 S CA 1.423 59.585 58.200 -0.062 0.000 0.974 455 S CB -0.570 62.636 63.200 0.011 0.000 0.786 455 S HN 0.701 nan 8.310 nan 0.000 0.492 456 Q N 0.659 120.414 119.800 -0.076 0.000 2.444 456 Q HA 0.218 7.490 4.340 4.887 0.000 0.206 456 Q C -0.387 175.558 176.000 -0.092 0.000 0.948 456 Q CA 0.080 55.844 55.803 -0.065 0.000 0.946 456 Q CB 0.086 28.803 28.738 -0.035 0.000 1.027 456 Q HN 0.403 nan 8.270 nan 0.000 0.513 457 V N 2.159 121.970 119.914 -0.172 0.000 2.370 457 V HA 0.016 7.068 4.120 4.887 0.000 0.257 457 V C 1.121 177.138 176.094 -0.128 0.000 1.064 457 V CA 0.711 62.918 62.300 -0.156 0.000 0.975 457 V CB 0.619 32.299 31.823 -0.239 0.000 1.067 457 V HN 0.357 nan 8.190 nan 0.000 0.485 458 T N -0.334 114.184 114.554 -0.061 0.000 2.975 458 T HA 0.290 7.573 4.350 4.887 0.000 0.257 458 T C 0.126 174.833 174.700 0.010 0.000 1.003 458 T CA 0.380 62.462 62.100 -0.029 0.000 0.932 458 T CB 0.202 69.050 68.868 -0.034 0.000 1.087 458 T HN 0.716 nan 8.240 nan 0.000 0.512 459 D N -1.486 118.904 120.400 -0.017 0.000 2.738 459 D HA 0.422 7.994 4.640 4.887 0.000 0.308 459 D C 1.281 177.333 176.300 -0.413 0.000 1.311 459 D CA -0.292 53.658 54.000 -0.083 0.000 0.799 459 D CB 0.264 41.010 40.800 -0.090 0.000 1.332 459 D HN -0.068 nan 8.370 nan 0.000 0.441 460 G N -0.695 107.569 108.800 -0.894 0.000 2.475 460 G HA2 -0.276 6.616 3.960 4.887 0.000 0.220 460 G HA3 -0.276 6.616 3.960 4.887 0.000 0.220 460 G C 0.993 175.603 174.900 -0.484 0.000 1.125 460 G CA 1.449 45.808 45.100 -1.235 0.000 0.755 460 G HN 0.609 nan 8.290 nan 0.000 0.565 461 D N -0.028 120.204 120.400 -0.281 0.000 2.240 461 D HA -0.053 7.519 4.640 4.887 0.000 0.206 461 D C 2.792 179.025 176.300 -0.111 0.000 0.963 461 D CA 1.207 55.112 54.000 -0.157 0.000 0.863 461 D CB 0.052 40.783 40.800 -0.114 0.000 0.973 461 D HN 0.348 nan 8.370 nan 0.000 0.501 462 S N -1.063 114.572 115.700 -0.108 0.000 2.428 462 S HA 0.005 7.407 4.470 4.887 0.000 0.230 462 S C 2.199 176.778 174.600 -0.036 0.000 1.014 462 S CA 0.826 58.987 58.200 -0.065 0.000 0.957 462 S CB -0.601 62.563 63.200 -0.061 0.000 0.784 462 S HN 0.253 nan 8.310 nan 0.000 0.499 463 G N 1.941 110.715 108.800 -0.043 0.000 2.404 463 G HA2 -0.058 6.834 3.960 4.887 0.000 0.215 463 G HA3 -0.058 6.834 3.960 4.887 0.000 0.215 463 G C 1.346 176.284 174.900 0.062 0.000 1.174 463 G CA 0.818 45.953 45.100 0.059 0.000 0.780 463 G HN 0.460 nan 8.290 nan 0.000 0.537 464 L N 0.480 121.705 121.223 0.003 0.000 2.083 464 L HA 0.118 7.390 4.340 4.887 0.000 0.209 464 L C 2.689 179.569 176.870 0.016 0.000 1.083 464 L CA 1.884 56.735 54.840 0.018 0.000 0.752 464 L CB -0.369 41.678 42.059 -0.020 0.000 0.899 464 L HN 0.207 nan 8.230 nan 0.000 0.433 465 R N -1.155 119.342 120.500 -0.006 0.000 2.092 465 R HA -0.109 7.163 4.340 4.887 0.000 0.231 465 R C 2.071 178.379 176.300 0.013 0.000 1.119 465 R CA 1.646 57.741 56.100 -0.008 0.000 0.970 465 R CB -0.218 30.065 30.300 -0.027 0.000 0.864 465 R HN 0.345 nan 8.270 nan 0.000 0.440 466 V N 1.081 121.013 119.914 0.029 0.000 2.343 466 V HA -0.220 6.832 4.120 4.887 0.000 0.247 466 V C 2.496 178.624 176.094 0.058 0.000 1.051 466 V CA 1.888 64.215 62.300 0.044 0.000 1.036 466 V CB -0.651 31.216 31.823 0.073 0.000 0.654 466 V HN 0.527 nan 8.190 nan 0.000 0.451 467 A N -0.264 122.602 122.820 0.077 0.000 1.883 467 A HA -0.189 7.063 4.320 4.887 0.000 0.217 467 A C 2.375 180.009 177.584 0.084 0.000 1.186 467 A CA 2.272 54.361 52.037 0.087 0.000 0.624 467 A CB -0.730 18.331 19.000 0.102 0.000 0.822 467 A HN 0.348 nan 8.150 nan 0.000 0.444 468 V N -0.225 119.733 119.914 0.074 0.000 2.427 468 V HA -0.227 6.825 4.120 4.887 0.000 0.248 468 V C 2.468 178.627 176.094 0.109 0.000 1.051 468 V CA 2.213 64.566 62.300 0.090 0.000 1.048 468 V CB -0.628 31.235 31.823 0.066 0.000 0.666 468 V HN 0.769 nan 8.190 nan 0.000 0.456 469 E N 0.164 120.408 120.200 0.073 0.000 2.106 469 E HA -0.169 7.113 4.350 4.887 0.000 0.192 469 E C 2.239 178.919 176.600 0.133 0.000 0.984 469 E CA 1.121 57.570 56.400 0.082 0.000 0.806 469 E CB -0.178 29.537 29.700 0.025 0.000 0.750 469 E HN 0.575 nan 8.360 nan 0.000 0.458 470 A N 0.974 123.851 122.820 0.096 0.000 1.902 470 A HA -0.149 7.103 4.320 4.887 0.000 0.217 470 A C 2.161 179.815 177.584 0.116 0.000 1.181 470 A CA 1.031 53.121 52.037 0.089 0.000 0.623 470 A CB -0.653 18.378 19.000 0.051 0.000 0.818 470 A HN 0.302 nan 8.150 nan 0.000 0.443 471 L N -2.163 119.132 121.223 0.121 0.000 2.083 471 L HA -0.206 7.066 4.340 4.887 0.000 0.209 471 L C 2.585 179.526 176.870 0.119 0.000 1.083 471 L CA 1.766 56.673 54.840 0.113 0.000 0.752 471 L CB -0.592 41.535 42.059 0.112 0.000 0.899 471 L HN 0.614 nan 8.230 nan 0.000 0.433 472 Y N 0.886 121.207 120.300 0.035 0.000 2.200 472 Y HA -0.275 7.205 4.550 4.882 0.000 0.290 472 Y C 2.387 178.289 175.900 0.003 0.000 1.137 472 Y CA 1.678 59.791 58.100 0.021 0.000 1.163 472 Y CB -0.074 38.401 38.460 0.025 0.000 0.988 472 Y HN 0.199 nan 8.280 nan 0.000 0.518 473 D N -0.081 120.411 120.400 0.154 0.000 2.144 473 D HA -0.159 7.413 4.640 4.887 0.000 0.200 473 D C 2.252 178.527 176.300 -0.042 0.000 0.978 473 D CA 1.280 55.316 54.000 0.059 0.000 0.833 473 D CB -0.344 40.527 40.800 0.118 0.000 0.961 473 D HN 0.485 nan 8.370 nan 0.000 0.470 474 A N 1.370 124.204 122.820 0.024 0.000 1.865 474 A HA -0.119 7.133 4.320 4.887 0.000 0.217 474 A C 2.351 179.879 177.584 -0.094 0.000 1.191 474 A CA 2.388 54.452 52.037 0.045 0.000 0.623 474 A CB -0.764 18.295 19.000 0.099 0.000 0.826 474 A HN 0.243 nan 8.150 nan 0.000 0.444 475 A N -0.645 122.097 122.820 -0.130 0.000 2.019 475 A HA -0.165 7.087 4.320 4.887 0.000 0.219 475 A C 1.809 179.230 177.584 -0.273 0.000 1.164 475 A CA 2.036 53.961 52.037 -0.188 0.000 0.644 475 A CB -0.590 18.286 19.000 -0.207 0.000 0.805 475 A HN 0.490 nan 8.150 nan 0.000 0.449 476 D N -0.388 119.805 120.400 -0.345 0.000 2.219 476 D HA -0.093 7.479 4.640 4.887 0.000 0.205 476 D C 0.821 176.923 176.300 -0.331 0.000 0.970 476 D CA 1.275 55.072 54.000 -0.338 0.000 0.851 476 D CB -0.001 40.617 40.800 -0.303 0.000 0.943 476 D HN 0.401 nan 8.370 nan 0.000 0.488 477 D N -0.978 119.138 120.400 -0.474 0.000 2.454 477 D HA 0.038 7.611 4.640 4.887 0.000 0.214 477 D C -0.335 175.647 176.300 -0.530 0.000 1.088 477 D CA 0.056 53.623 54.000 -0.723 0.000 0.855 477 D CB 0.481 40.311 40.800 -1.616 0.000 1.025 477 D HN 0.137 nan 8.370 nan 0.000 0.502 478 D N 0.153 120.378 120.400 -0.291 0.000 2.453 478 D HA 0.076 7.648 4.640 4.887 0.000 0.238 478 D C 1.216 177.480 176.300 -0.060 0.000 1.088 478 D CA -0.349 53.615 54.000 -0.060 0.000 0.854 478 D CB 1.296 42.153 40.800 0.094 0.000 1.076 478 D HN -0.176 nan 8.370 nan 0.000 0.533 479 S N 2.560 118.231 115.700 -0.049 0.000 2.465 479 S HA -0.159 7.243 4.470 4.887 0.000 0.241 479 S C 1.749 176.331 174.600 -0.029 0.000 1.000 479 S CA 0.740 58.912 58.200 -0.047 0.000 0.964 479 S CB -0.158 63.021 63.200 -0.036 0.000 0.763 479 S HN 0.434 nan 8.310 nan 0.000 0.512 480 A N 0.548 123.364 122.820 -0.007 0.000 2.238 480 A HA 0.338 7.591 4.320 4.887 0.000 0.208 480 A C 0.888 178.472 177.584 -0.001 0.000 1.177 480 A CA 0.267 52.304 52.037 0.000 0.000 0.804 480 A CB -0.241 18.769 19.000 0.016 0.000 0.823 480 A HN 0.446 nan 8.150 nan 0.000 0.482 481 T N 0.289 114.837 114.554 -0.010 0.000 2.797 481 T HA 0.525 7.807 4.350 4.887 0.000 0.279 481 T C 0.272 174.948 174.700 -0.040 0.000 0.991 481 T CA -0.033 62.060 62.100 -0.011 0.000 0.979 481 T CB 1.555 70.425 68.868 0.005 0.000 0.943 481 T HN 0.304 nan 8.240 nan 0.000 0.444 482 G N 1.678 110.458 108.800 -0.034 0.000 2.339 482 G HA2 0.539 7.431 3.960 4.887 0.000 0.287 482 G HA3 0.539 7.431 3.960 4.887 0.000 0.287 482 G C 0.514 175.378 174.900 -0.060 0.000 1.163 482 G CA -0.561 44.508 45.100 -0.053 0.000 0.872 482 G HN 0.859 nan 8.290 nan 0.000 0.464 483 G N 1.883 110.627 108.800 -0.093 0.000 2.588 483 G HA2 0.525 7.417 3.960 4.887 0.000 0.278 483 G HA3 0.525 7.417 3.960 4.887 0.000 0.278 483 G C -2.392 172.474 174.900 -0.055 0.000 1.307 483 G CA -1.022 44.022 45.100 -0.093 0.000 1.016 483 G HN 0.515 nan 8.290 nan 0.000 0.503 484 P HA 0.131 nan 4.420 nan 0.000 0.266 484 P C -0.817 176.340 177.300 -0.238 0.000 1.215 484 P CA -0.027 63.010 63.100 -0.106 0.000 0.763 484 P CB 0.796 32.580 31.700 0.139 0.000 0.806 485 D N 3.658 123.807 120.400 -0.418 0.000 2.411 485 D HA 0.071 7.643 4.640 4.887 0.000 0.225 485 D C 0.709 176.785 176.300 -0.373 0.000 1.156 485 D CA -0.235 53.581 54.000 -0.307 0.000 0.874 485 D CB 0.539 41.194 40.800 -0.241 0.000 1.034 485 D HN 0.013 nan 8.370 nan 0.000 0.502 486 L N 4.151 125.257 121.223 -0.194 0.000 2.095 486 L HA -0.073 7.199 4.340 4.887 0.000 0.204 486 L C 2.450 179.296 176.870 -0.040 0.000 1.080 486 L CA 0.856 55.648 54.840 -0.080 0.000 0.759 486 L CB -0.531 41.539 42.059 0.019 0.000 0.914 486 L HN 0.332 nan 8.230 nan 0.000 0.439 487 V N -0.413 119.473 119.914 -0.046 0.000 2.407 487 V HA -0.265 6.787 4.120 4.887 0.000 0.248 487 V C 2.343 178.418 176.094 -0.032 0.000 1.055 487 V CA 1.694 63.978 62.300 -0.027 0.000 1.049 487 V CB -0.519 31.286 31.823 -0.029 0.000 0.662 487 V HN 0.425 nan 8.190 nan 0.000 0.455 488 R N -0.528 119.932 120.500 -0.066 0.000 2.362 488 R HA 0.283 7.556 4.340 4.887 0.000 0.227 488 R C 1.446 177.715 176.300 -0.053 0.000 0.905 488 R CA 0.601 56.668 56.100 -0.055 0.000 1.067 488 R CB 0.446 30.705 30.300 -0.068 0.000 1.078 488 R HN 0.539 nan 8.270 nan 0.000 0.516 489 G N 2.219 110.968 108.800 -0.085 0.000 2.246 489 G HA2 -0.264 6.628 3.960 4.887 0.000 0.273 489 G HA3 -0.264 6.628 3.960 4.887 0.000 0.273 489 G C -0.041 174.810 174.900 -0.081 0.000 1.055 489 G CA 0.056 45.167 45.100 0.018 0.000 0.851 489 G HN 0.248 nan 8.290 nan 0.000 0.500 490 I N -0.393 119.930 120.570 -0.413 0.000 2.378 490 I HA 0.685 7.787 4.170 4.887 0.000 0.291 490 I C 0.054 175.818 176.117 -0.588 0.000 0.992 490 I CA -0.915 60.215 61.300 -0.282 0.000 1.154 490 I CB 1.070 38.968 38.000 -0.170 0.000 1.315 490 I HN 0.003 nan 8.210 nan 0.000 0.448 491 F N 5.491 125.448 119.950 0.011 0.000 2.631 491 F HA 0.583 8.041 4.527 4.884 0.000 0.328 491 F C -2.283 173.526 175.800 0.015 0.000 1.067 491 F CA -2.467 55.544 58.000 0.019 0.000 0.969 491 F CB 0.952 39.964 39.000 0.019 0.000 1.332 491 F HN 0.188 nan 8.300 nan 0.000 0.490 492 P HA 0.119 nan 4.420 nan 0.000 0.268 492 P C -0.515 176.851 177.300 0.112 0.000 1.208 492 P CA -0.131 63.045 63.100 0.126 0.000 0.777 492 P CB 0.440 32.218 31.700 0.129 0.000 0.875 493 T N -1.237 113.354 114.554 0.062 0.000 2.944 493 T HA 0.826 8.109 4.350 4.887 0.000 0.284 493 T C -0.607 174.117 174.700 0.040 0.000 1.010 493 T CA -0.788 61.336 62.100 0.040 0.000 1.025 493 T CB 1.468 70.335 68.868 -0.001 0.000 1.079 493 T HN 0.467 nan 8.240 nan 0.000 0.516 494 A N 0.796 123.637 122.820 0.035 0.000 2.594 494 A HA 0.703 7.955 4.320 4.887 0.000 0.295 494 A C -1.293 176.319 177.584 0.047 0.000 1.071 494 A CA -0.799 51.267 52.037 0.048 0.000 0.685 494 A CB 1.706 20.739 19.000 0.055 0.000 1.285 494 A HN 0.922 nan 8.150 nan 0.000 0.405 495 V N 2.296 122.251 119.914 0.069 0.000 2.656 495 V HA 0.548 7.600 4.120 4.887 0.000 0.307 495 V C -0.531 175.626 176.094 0.105 0.000 1.051 495 V CA -0.323 62.023 62.300 0.076 0.000 0.893 495 V CB 1.730 33.604 31.823 0.085 0.000 0.999 495 V HN 0.755 nan 8.190 nan 0.000 0.426 496 I N 5.147 125.778 120.570 0.101 0.000 2.530 496 I HA 0.582 7.684 4.170 4.887 0.000 0.297 496 I C -0.904 175.294 176.117 0.135 0.000 1.011 496 I CA -0.614 60.775 61.300 0.150 0.000 1.107 496 I CB 2.085 40.165 38.000 0.134 0.000 1.285 496 I HN 0.432 nan 8.210 nan 0.000 0.436 497 I N 4.793 125.468 120.570 0.175 0.000 2.533 497 I HA 0.401 7.504 4.170 4.887 0.000 0.290 497 I C -1.209 174.980 176.117 0.119 0.000 1.056 497 I CA -0.535 60.846 61.300 0.134 0.000 1.057 497 I CB 1.998 40.106 38.000 0.180 0.000 1.240 497 I HN 0.568 nan 8.210 nan 0.000 0.423 498 D N 4.436 124.821 120.400 -0.026 0.000 2.958 498 D HA 0.429 8.001 4.640 4.887 0.000 0.306 498 D C 0.659 176.537 176.300 -0.703 0.000 1.226 498 D CA -0.482 53.353 54.000 -0.275 0.000 1.032 498 D CB 0.808 41.590 40.800 -0.030 0.000 1.400 498 D HN 0.374 nan 8.370 nan 0.000 0.587 499 A N -0.697 121.642 122.820 -0.802 0.000 2.125 499 A HA -0.086 7.166 4.320 4.887 0.000 0.219 499 A C 1.086 178.618 177.584 -0.087 0.000 1.156 499 A CA 1.405 53.084 52.037 -0.598 0.000 0.671 499 A CB -0.683 18.147 19.000 -0.284 0.000 0.794 499 A HN 0.485 nan 8.150 nan 0.000 0.459 500 D N -0.659 119.694 120.400 -0.077 0.000 2.340 500 D HA 0.351 7.923 4.640 4.887 0.000 0.220 500 D C 1.052 177.288 176.300 -0.107 0.000 1.039 500 D CA 1.259 55.242 54.000 -0.028 0.000 0.866 500 D CB 0.223 41.002 40.800 -0.036 0.000 0.913 500 D HN 0.587 nan 8.370 nan 0.000 0.523 501 G N 0.398 109.091 108.800 -0.177 0.000 2.525 501 G HA2 0.131 7.023 3.960 4.887 0.000 0.685 501 G HA3 0.131 7.023 3.960 4.887 0.000 0.685 501 G C -0.695 174.073 174.900 -0.220 0.000 1.290 501 G CA -0.518 44.283 45.100 -0.499 0.000 0.915 501 G HN 0.319 nan 8.290 nan 0.000 0.548 502 A N -0.794 121.899 122.820 -0.211 0.000 2.328 502 A HA 0.781 8.033 4.320 4.887 0.000 0.284 502 A C 0.228 177.788 177.584 -0.040 0.000 1.160 502 A CA 0.208 52.212 52.037 -0.056 0.000 0.818 502 A CB 0.976 19.967 19.000 -0.014 0.000 1.087 502 A HN 1.972 nan 8.150 nan 0.000 0.504 503 V N 2.714 122.628 119.914 0.000 0.000 2.841 503 V HA 0.280 7.333 4.120 4.887 0.000 0.310 503 V C -0.774 175.331 176.094 0.019 0.000 1.090 503 V CA -1.052 61.248 62.300 0.001 0.000 0.930 503 V CB 2.146 33.966 31.823 -0.004 0.000 1.014 503 V HN 0.903 nan 8.190 nan 0.000 0.425 504 D N 2.121 122.529 120.400 0.014 0.000 2.351 504 D HA 0.295 7.868 4.640 4.887 0.000 0.251 504 D C -0.132 176.175 176.300 0.011 0.000 1.137 504 D CA 0.110 54.119 54.000 0.016 0.000 0.879 504 D CB 2.125 42.932 40.800 0.012 0.000 1.181 504 D HN 0.258 nan 8.370 nan 0.000 0.448 505 V N 4.640 124.563 119.914 0.015 0.000 2.614 505 V HA 0.125 7.177 4.120 4.887 0.000 0.291 505 V C -1.884 174.208 176.094 -0.004 0.000 1.049 505 V CA -1.271 61.032 62.300 0.005 0.000 1.038 505 V CB 0.784 32.612 31.823 0.009 0.000 0.980 505 V HN 0.411 nan 8.190 nan 0.000 0.481 506 P HA 0.081 nan 4.420 nan 0.000 0.267 506 P C 0.888 178.169 177.300 -0.032 0.000 1.209 506 P CA 0.003 63.091 63.100 -0.020 0.000 0.763 506 P CB 0.552 32.235 31.700 -0.028 0.000 0.816 507 E N 2.821 123.009 120.200 -0.019 0.000 2.114 507 E HA -0.281 7.001 4.350 4.887 0.000 0.199 507 E C 1.495 178.023 176.600 -0.120 0.000 1.008 507 E CA 2.110 58.496 56.400 -0.024 0.000 0.810 507 E CB -0.108 29.612 29.700 0.033 0.000 0.739 507 E HN 0.526 nan 8.360 nan 0.000 0.456 508 S N 0.319 115.955 115.700 -0.106 0.000 2.383 508 S HA -0.249 7.153 4.470 4.887 0.000 0.229 508 S C 2.006 176.498 174.600 -0.180 0.000 1.030 508 S CA 1.327 59.435 58.200 -0.152 0.000 1.002 508 S CB -0.419 62.727 63.200 -0.090 0.000 0.829 508 S HN 0.209 nan 8.310 nan 0.000 0.467 509 R N 1.419 121.842 120.500 -0.127 0.000 2.066 509 R HA 0.150 7.422 4.340 4.887 0.000 0.232 509 R C 2.155 178.368 176.300 -0.145 0.000 1.131 509 R CA 1.660 57.691 56.100 -0.115 0.000 0.955 509 R CB -0.815 29.441 30.300 -0.074 0.000 0.851 509 R HN 0.552 nan 8.270 nan 0.000 0.432 510 I N 0.492 120.975 120.570 -0.145 0.000 2.286 510 I HA -0.227 6.875 4.170 4.887 0.000 0.248 510 I C 2.358 178.296 176.117 -0.299 0.000 1.115 510 I CA 1.389 62.610 61.300 -0.133 0.000 1.392 510 I CB -0.377 37.601 38.000 -0.037 0.000 1.065 510 I HN 0.303 nan 8.210 nan 0.000 0.418 511 A N -0.048 122.382 122.820 -0.650 0.000 1.933 511 A HA -0.249 7.004 4.320 4.887 0.000 0.218 511 A C 2.367 179.634 177.584 -0.527 0.000 1.175 511 A CA 1.769 53.055 52.037 -1.251 0.000 0.628 511 A CB -0.577 17.478 19.000 -1.575 0.000 0.814 511 A HN 0.479 nan 8.150 nan 0.000 0.444 512 E N -0.689 119.320 120.200 -0.319 0.000 2.072 512 E HA -0.160 7.123 4.350 4.887 0.000 0.191 512 E C 1.788 178.311 176.600 -0.129 0.000 0.985 512 E CA 0.920 57.214 56.400 -0.178 0.000 0.801 512 E CB -0.094 29.525 29.700 -0.134 0.000 0.750 512 E HN 0.390 nan 8.360 nan 0.000 0.452 513 L N 0.849 121.998 121.223 -0.125 0.000 2.017 513 L HA -0.114 7.158 4.340 4.887 0.000 0.208 513 L C 2.473 179.302 176.870 -0.068 0.000 1.073 513 L CA 1.956 56.747 54.840 -0.082 0.000 0.745 513 L CB -1.402 40.620 42.059 -0.061 0.000 0.894 513 L HN 0.120 nan 8.230 nan 0.000 0.432 514 A N -0.645 122.151 122.820 -0.040 0.000 1.908 514 A HA -0.226 7.026 4.320 4.887 0.000 0.218 514 A C 2.441 180.034 177.584 0.015 0.000 1.181 514 A CA 1.652 53.717 52.037 0.047 0.000 0.627 514 A CB -0.459 18.707 19.000 0.276 0.000 0.818 514 A HN 0.389 nan 8.150 nan 0.000 0.445 515 R N -0.647 119.858 120.500 0.009 0.000 2.115 515 R HA -0.008 7.264 4.340 4.887 0.000 0.230 515 R C 2.454 178.729 176.300 -0.041 0.000 1.111 515 R CA 1.004 57.111 56.100 0.012 0.000 0.976 515 R CB -0.423 29.882 30.300 0.009 0.000 0.870 515 R HN 0.520 nan 8.270 nan 0.000 0.445 516 A N 1.431 124.212 122.820 -0.065 0.000 1.877 516 A HA -0.145 7.107 4.320 4.887 0.000 0.216 516 A C 2.137 179.658 177.584 -0.104 0.000 1.186 516 A CA 1.190 53.184 52.037 -0.073 0.000 0.620 516 A CB -0.436 18.522 19.000 -0.070 0.000 0.822 516 A HN 0.148 nan 8.150 nan 0.000 0.443 517 I N -0.149 120.329 120.570 -0.154 0.000 2.163 517 I HA -0.288 6.814 4.170 4.887 0.000 0.243 517 I C 2.335 178.273 176.117 -0.298 0.000 1.085 517 I CA 1.484 62.627 61.300 -0.261 0.000 1.347 517 I CB -0.341 37.409 38.000 -0.416 0.000 1.044 517 I HN 0.318 nan 8.210 nan 0.000 0.408 518 I N 0.404 120.812 120.570 -0.270 0.000 2.163 518 I HA -0.342 6.760 4.170 4.887 0.000 0.243 518 I C 2.643 178.715 176.117 -0.075 0.000 1.085 518 I CA 1.766 62.974 61.300 -0.153 0.000 1.347 518 I CB -0.493 37.493 38.000 -0.023 0.000 1.044 518 I HN 0.336 nan 8.210 nan 0.000 0.408 519 E N 0.606 120.771 120.200 -0.059 0.000 2.085 519 E HA -0.277 7.005 4.350 4.887 0.000 0.194 519 E C 2.279 178.855 176.600 -0.041 0.000 0.994 519 E CA 1.749 58.127 56.400 -0.036 0.000 0.801 519 E CB -0.043 29.638 29.700 -0.032 0.000 0.743 519 E HN 0.350 nan 8.360 nan 0.000 0.453 520 S N 0.069 115.732 115.700 -0.062 0.000 2.353 520 S HA -0.158 7.244 4.470 4.887 0.000 0.222 520 S C 1.970 176.543 174.600 -0.045 0.000 1.035 520 S CA 1.093 59.259 58.200 -0.056 0.000 1.025 520 S CB -0.237 62.919 63.200 -0.073 0.000 0.902 520 S HN 0.249 nan 8.310 nan 0.000 0.440 521 R N 1.459 121.922 120.500 -0.061 0.000 2.241 521 R HA 0.162 7.434 4.340 4.887 0.000 0.224 521 R C 1.134 177.434 176.300 0.001 0.000 1.101 521 R CA 0.305 56.392 56.100 -0.023 0.000 0.995 521 R CB -1.052 29.242 30.300 -0.010 0.000 0.870 521 R HN 0.392 nan 8.270 nan 0.000 0.463 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 7.402 4.470 4.887 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517