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 3mi0_1_E 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 RSG 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 0.000 174.736 174.700 0.061 0.000 1.109 301 T CA 0.000 62.127 62.100 0.045 0.000 1.349 301 T CB 0.000 68.896 68.868 0.047 0.000 0.612 302 T N 2.673 117.264 114.554 0.062 0.000 3.071 302 T HA 0.649 4.999 4.350 -0.000 0.000 0.311 302 T C -0.960 173.787 174.700 0.078 0.000 1.042 302 T CA -0.516 61.630 62.100 0.076 0.000 1.028 302 T CB 0.875 69.794 68.868 0.084 0.000 1.068 302 T HN 0.501 nan 8.240 nan 0.000 0.451 303 I N 3.265 123.888 120.570 0.089 0.000 2.498 303 I HA 0.655 4.825 4.170 -0.000 0.000 0.290 303 I C -0.207 175.974 176.117 0.106 0.000 1.032 303 I CA -1.193 60.165 61.300 0.096 0.000 1.073 303 I CB 1.935 39.998 38.000 0.104 0.000 1.251 303 I HN 0.451 nan 8.210 nan 0.000 0.426 304 V N 2.758 122.737 119.914 0.109 0.000 2.960 304 V HA 1.040 5.160 4.120 -0.000 0.000 0.315 304 V C -0.492 175.681 176.094 0.132 0.000 1.087 304 V CA -0.571 61.801 62.300 0.119 0.000 0.982 304 V CB 1.781 33.668 31.823 0.106 0.000 1.039 304 V HN 0.838 nan 8.190 nan 0.000 0.437 305 A N 3.608 126.518 122.820 0.150 0.000 2.520 305 A HA 0.955 5.275 4.320 -0.000 0.000 0.298 305 A C -1.237 176.456 177.584 0.182 0.000 1.051 305 A CA -0.513 51.620 52.037 0.160 0.000 0.690 305 A CB 1.694 20.787 19.000 0.155 0.000 1.281 305 A HN 2.273 nan 8.150 nan 0.000 0.402 306 L N -1.262 120.084 121.223 0.205 0.000 2.506 306 L HA 0.754 5.094 4.340 -0.000 0.000 0.257 306 L C -0.826 176.211 176.870 0.279 0.000 0.964 306 L CA -0.842 54.147 54.840 0.249 0.000 0.836 306 L CB 1.414 43.655 42.059 0.304 0.000 1.384 306 L HN 0.523 nan 8.230 nan 0.000 0.410 307 K N 1.554 122.122 120.400 0.279 0.000 2.143 307 K HA 0.665 4.985 4.320 -0.000 0.000 0.272 307 K C -1.392 175.409 176.600 0.334 0.000 1.001 307 K CA -0.499 55.913 56.287 0.208 0.000 0.915 307 K CB 1.365 33.940 32.500 0.126 0.000 1.047 307 K HN 0.749 nan 8.250 nan 0.000 0.458 308 Y N -0.801 119.597 120.300 0.164 0.000 2.634 308 Y HA 0.519 5.069 4.550 -0.000 0.000 0.340 308 Y C -2.931 173.019 175.900 0.083 0.000 1.058 308 Y CA -3.701 54.463 58.100 0.106 0.000 1.081 308 Y CB 0.272 38.781 38.460 0.081 0.000 1.295 308 Y HN 0.383 nan 8.280 nan 0.000 0.487 309 P HA 0.196 nan 4.420 nan 0.000 0.260 309 P C 0.627 177.997 177.300 0.117 0.000 1.207 309 P CA 2.254 65.434 63.100 0.134 0.000 0.780 309 P CB 0.393 32.178 31.700 0.142 0.000 0.789 310 G N 2.180 110.959 108.800 -0.034 0.000 2.176 310 G HA2 0.018 3.978 3.960 -0.000 0.000 0.232 310 G HA3 0.018 3.978 3.960 -0.000 0.000 0.232 310 G C 0.353 175.165 174.900 -0.148 0.000 0.986 310 G CA -0.280 44.827 45.100 0.012 0.000 0.643 310 G HN 0.940 nan 8.290 nan 0.000 0.522 311 G N -2.237 106.132 108.800 -0.718 0.000 2.435 311 G HA2 0.662 4.622 3.960 -0.000 0.000 0.296 311 G HA3 0.662 4.622 3.960 -0.000 0.000 0.296 311 G C -1.522 172.936 174.900 -0.737 0.000 1.240 311 G CA 0.439 45.132 45.100 -0.678 0.000 0.872 311 G HN 1.572 nan 8.290 nan 0.000 0.480 312 V N -1.076 118.693 119.914 -0.242 0.000 3.087 312 V HA 0.797 4.917 4.120 -0.000 0.000 0.306 312 V C -1.293 174.979 176.094 0.297 0.000 1.187 312 V CA -0.503 61.834 62.300 0.062 0.000 0.999 312 V CB 1.906 33.771 31.823 0.070 0.000 1.049 312 V HN 1.560 nan 8.190 nan 0.000 0.431 313 V N 7.089 127.192 119.914 0.315 0.000 2.735 313 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 313 V C -0.757 175.449 176.094 0.186 0.000 1.061 313 V CA -0.518 61.932 62.300 0.249 0.000 0.913 313 V CB 1.846 33.805 31.823 0.227 0.000 1.005 313 V HN 1.030 nan 8.190 nan 0.000 0.428 314 M N 6.339 126.030 119.600 0.151 0.000 2.327 314 M HA 0.878 5.358 4.480 -0.000 0.000 0.298 314 M C -0.997 175.368 176.300 0.108 0.000 1.065 314 M CA -0.352 55.030 55.300 0.136 0.000 0.916 314 M CB 1.772 34.457 32.600 0.142 0.000 1.630 314 M HN 0.939 nan 8.290 nan 0.000 0.442 315 A N 3.018 125.899 122.820 0.101 0.000 2.454 315 A HA 0.993 5.313 4.320 -0.000 0.000 0.302 315 A C -0.789 176.842 177.584 0.078 0.000 1.079 315 A CA -0.501 51.585 52.037 0.082 0.000 0.731 315 A CB 1.905 20.954 19.000 0.081 0.000 1.299 315 A HN 0.957 nan 8.150 nan 0.000 0.413 316 G N 0.698 109.536 108.800 0.062 0.000 2.659 316 G HA2 0.567 4.527 3.960 -0.000 0.000 0.296 316 G HA3 0.567 4.527 3.960 -0.000 0.000 0.296 316 G C -1.006 173.923 174.900 0.048 0.000 1.369 316 G CA -0.313 44.821 45.100 0.057 0.000 0.937 316 G HN 0.891 nan 8.290 nan 0.000 0.485 317 D N -0.246 120.181 120.400 0.046 0.000 2.414 317 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 317 D C 0.159 176.469 176.300 0.018 0.000 1.252 317 D CA -0.505 53.516 54.000 0.035 0.000 0.999 317 D CB 1.291 42.108 40.800 0.028 0.000 1.093 317 D HN 0.230 nan 8.370 nan 0.000 0.515 318 R N -0.513 119.990 120.500 0.004 0.000 2.472 318 R HA 0.146 4.486 4.340 -0.000 0.000 0.279 318 R C 0.564 176.857 176.300 -0.012 0.000 0.953 318 R CA -0.416 55.679 56.100 -0.008 0.000 1.088 318 R CB -0.206 30.083 30.300 -0.018 0.000 1.197 318 R HN 0.478 nan 8.270 nan 0.000 0.536 319 R N 1.712 122.207 120.500 -0.009 0.000 2.410 319 R HA 0.251 4.591 4.340 -0.000 0.000 0.288 319 R C -0.478 175.820 176.300 -0.003 0.000 1.051 319 R CA 0.033 56.126 56.100 -0.012 0.000 1.021 319 R CB 0.859 31.149 30.300 -0.016 0.000 1.032 319 R HN 0.070 nan 8.270 nan 0.000 0.481 320 S N 1.600 117.297 115.700 -0.005 0.000 2.548 320 S HA 0.633 5.103 4.470 -0.000 0.000 0.286 320 S C -0.670 173.927 174.600 -0.004 0.000 1.098 320 S CA -0.609 57.591 58.200 -0.001 0.000 0.930 320 S CB 2.074 65.275 63.200 0.001 0.000 1.070 320 S HN 0.750 nan 8.310 nan 0.000 0.480 321 T N -0.553 113.999 114.554 -0.002 0.000 2.865 321 T HA 0.672 5.022 4.350 -0.000 0.000 0.294 321 T C -1.440 173.258 174.700 -0.003 0.000 1.119 321 T CA -0.870 61.227 62.100 -0.004 0.000 1.007 321 T CB 1.673 70.539 68.868 -0.004 0.000 1.225 321 T HN 0.696 nan 8.240 nan 0.000 0.515 322 Q N 0.796 120.594 119.800 -0.005 0.000 2.414 322 Q HA 0.503 4.843 4.340 -0.000 0.000 0.256 322 Q C 0.589 176.587 176.000 -0.004 0.000 0.974 322 Q CA -0.510 55.290 55.803 -0.004 0.000 0.723 322 Q CB 1.455 30.190 28.738 -0.005 0.000 1.281 322 Q HN 1.380 nan 8.270 nan 0.000 0.470 323 G N 3.198 111.996 108.800 -0.002 0.000 2.583 323 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.292 323 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.292 323 G C 0.539 175.438 174.900 -0.002 0.000 1.203 323 G CA 0.370 45.469 45.100 -0.002 0.000 0.987 323 G HN 0.609 nan 8.290 nan 0.000 0.554 324 N N 0.767 119.465 118.700 -0.004 0.000 2.494 324 N HA 0.078 4.818 4.740 -0.000 0.000 0.182 324 N C 1.224 176.729 175.510 -0.009 0.000 1.076 324 N CA 0.635 53.681 53.050 -0.006 0.000 0.908 324 N CB -0.111 38.372 38.487 -0.006 0.000 0.967 324 N HN 0.539 nan 8.380 nan 0.000 0.449 325 M N 0.982 120.577 119.600 -0.008 0.000 2.217 325 M HA 0.212 4.692 4.480 -0.000 0.000 0.354 325 M C 0.124 176.417 176.300 -0.011 0.000 1.225 325 M CA -0.006 55.288 55.300 -0.010 0.000 1.137 325 M CB 1.274 33.869 32.600 -0.009 0.000 1.576 325 M HN -0.192 nan 8.290 nan 0.000 0.461 326 I N 2.545 123.107 120.570 -0.014 0.000 2.379 326 I HA 0.007 4.177 4.170 -0.000 0.000 0.290 326 I C 1.011 177.120 176.117 -0.014 0.000 1.063 326 I CA 0.083 61.373 61.300 -0.016 0.000 1.351 326 I CB 0.848 38.835 38.000 -0.022 0.000 1.410 326 I HN 0.839 nan 8.210 nan 0.000 0.505 327 S N 3.403 119.096 115.700 -0.012 0.000 2.512 327 S HA 0.339 4.809 4.470 -0.000 0.000 0.216 327 S C 0.593 175.187 174.600 -0.010 0.000 1.006 327 S CA -0.151 58.043 58.200 -0.010 0.000 0.915 327 S CB 0.676 63.871 63.200 -0.007 0.000 0.824 327 S HN 0.699 nan 8.310 nan 0.000 0.497 328 G N 0.314 109.107 108.800 -0.012 0.000 2.733 328 G HA2 0.597 4.557 3.960 -0.000 0.000 0.297 328 G HA3 0.597 4.557 3.960 -0.000 0.000 0.297 328 G C -0.412 174.476 174.900 -0.019 0.000 1.422 328 G CA -0.978 44.115 45.100 -0.012 0.000 0.942 328 G HN 0.116 nan 8.290 nan 0.000 0.510 329 R N -0.318 120.168 120.500 -0.023 0.000 2.531 329 R HA 0.194 4.534 4.340 -0.000 0.000 0.316 329 R C -0.173 176.105 176.300 -0.036 0.000 0.955 329 R CA 0.394 56.473 56.100 -0.035 0.000 1.120 329 R CB 0.986 31.259 30.300 -0.045 0.000 1.361 329 R HN 0.590 nan 8.270 nan 0.000 0.534 330 D N -0.843 119.542 120.400 -0.024 0.000 2.692 330 D HA 0.070 4.710 4.640 -0.000 0.000 0.290 330 D C -0.131 176.160 176.300 -0.015 0.000 1.455 330 D CA -0.347 53.640 54.000 -0.021 0.000 0.796 330 D CB 0.313 41.103 40.800 -0.018 0.000 1.131 330 D HN -0.252 nan 8.370 nan 0.000 0.467 331 V N 0.913 120.819 119.914 -0.013 0.000 2.763 331 V HA 0.139 4.259 4.120 -0.000 0.000 0.306 331 V C 0.802 176.878 176.094 -0.030 0.000 1.059 331 V CA -0.053 62.241 62.300 -0.010 0.000 1.138 331 V CB 0.591 32.415 31.823 0.002 0.000 0.940 331 V HN 0.188 nan 8.190 nan 0.000 0.489 332 R N 3.607 124.071 120.500 -0.061 0.000 2.295 332 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 332 R C 0.257 176.433 176.300 -0.208 0.000 0.968 332 R CA -0.509 55.507 56.100 -0.141 0.000 0.837 332 R CB 1.361 31.545 30.300 -0.193 0.000 1.133 332 R HN 0.640 nan 8.270 nan 0.000 0.450 333 K N 1.084 121.389 120.400 -0.159 0.000 2.374 333 K HA 0.174 4.494 4.320 -0.000 0.000 0.202 333 K C -0.195 176.363 176.600 -0.070 0.000 1.040 333 K CA 0.139 56.386 56.287 -0.066 0.000 1.085 333 K CB 1.218 33.736 32.500 0.030 0.000 0.873 333 K HN 0.196 nan 8.250 nan 0.000 0.539 334 V N 2.000 121.784 119.914 -0.218 0.000 2.409 334 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 334 V C -1.060 174.902 176.094 -0.220 0.000 1.020 334 V CA -0.854 61.401 62.300 -0.075 0.000 0.848 334 V CB 0.573 32.396 31.823 -0.000 0.000 0.990 334 V HN 0.065 nan 8.190 nan 0.000 0.430 335 Y N 3.670 124.018 120.300 0.081 0.000 2.485 335 Y HA 0.607 5.157 4.550 -0.000 0.000 0.345 335 Y C 0.240 176.190 175.900 0.082 0.000 0.998 335 Y CA -0.959 57.186 58.100 0.076 0.000 1.059 335 Y CB 1.903 40.412 38.460 0.082 0.000 1.234 335 Y HN 0.431 nan 8.280 nan 0.000 0.461 336 I N 2.506 123.210 120.570 0.224 0.000 2.337 336 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 336 I C 0.763 176.971 176.117 0.152 0.000 1.046 336 I CA 0.107 61.496 61.300 0.148 0.000 1.324 336 I CB 1.119 39.169 38.000 0.083 0.000 1.409 336 I HN 0.862 nan 8.210 nan 0.000 0.494 337 T N 0.530 115.169 114.554 0.142 0.000 3.051 337 T HA 0.100 4.450 4.350 -0.000 0.000 0.255 337 T C 0.168 174.870 174.700 0.003 0.000 1.085 337 T CA 0.057 62.206 62.100 0.083 0.000 1.109 337 T CB -0.062 68.889 68.868 0.138 0.000 0.921 337 T HN 0.719 nan 8.240 nan 0.000 0.488 338 D N -0.585 119.831 120.400 0.026 0.000 2.713 338 D HA 0.149 4.789 4.640 -0.000 0.000 0.306 338 D C -0.434 175.865 176.300 -0.003 0.000 1.299 338 D CA -0.656 53.349 54.000 0.009 0.000 0.823 338 D CB 0.215 41.016 40.800 0.002 0.000 1.353 338 D HN -0.224 nan 8.370 nan 0.000 0.447 339 D N -1.020 119.355 120.400 -0.042 0.000 2.271 339 D HA -0.142 4.498 4.640 -0.000 0.000 0.207 339 D C 0.325 176.326 176.300 -0.498 0.000 0.983 339 D CA 1.490 55.342 54.000 -0.247 0.000 0.878 339 D CB 0.056 40.688 40.800 -0.280 0.000 0.920 339 D HN 0.374 nan 8.370 nan 0.000 0.479 340 Y N -0.678 119.667 120.300 0.076 0.000 2.682 340 Y HA 0.165 4.715 4.550 -0.000 0.000 0.251 340 Y C 0.425 176.423 175.900 0.163 0.000 1.172 340 Y CA -0.388 57.779 58.100 0.111 0.000 1.186 340 Y CB 0.768 39.304 38.460 0.127 0.000 1.216 340 Y HN -0.197 nan 8.280 nan 0.000 0.540 341 T N -1.786 112.903 114.554 0.225 0.000 2.900 341 T HA 0.907 5.257 4.350 -0.000 0.000 0.303 341 T C -0.844 173.981 174.700 0.208 0.000 1.142 341 T CA -0.800 61.458 62.100 0.264 0.000 1.007 341 T CB 2.124 71.177 68.868 0.307 0.000 1.156 341 T HN 0.074 nan 8.240 nan 0.000 0.490 342 A N 1.440 124.399 122.820 0.231 0.000 2.435 342 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 342 A C -0.337 177.390 177.584 0.239 0.000 1.064 342 A CA -0.908 51.257 52.037 0.215 0.000 0.727 342 A CB 1.810 20.915 19.000 0.175 0.000 1.284 342 A HN 0.936 nan 8.150 nan 0.000 0.415 343 T N 0.911 115.616 114.554 0.253 0.000 2.848 343 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 343 T C 0.061 174.918 174.700 0.261 0.000 0.995 343 T CA -0.123 62.111 62.100 0.223 0.000 0.970 343 T CB 1.727 70.703 68.868 0.181 0.000 0.976 343 T HN 1.160 nan 8.240 nan 0.000 0.441 344 G N 2.320 111.242 108.800 0.203 0.000 2.461 344 G HA2 0.750 4.710 3.960 -0.000 0.000 0.323 344 G HA3 0.750 4.710 3.960 -0.000 0.000 0.323 344 G C -0.924 174.083 174.900 0.178 0.000 1.229 344 G CA -0.680 44.538 45.100 0.197 0.000 0.941 344 G HN 0.740 nan 8.290 nan 0.000 0.477 345 I N 1.109 121.793 120.570 0.189 0.000 2.582 345 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 345 I C 0.184 176.372 176.117 0.118 0.000 1.066 345 I CA -1.032 60.360 61.300 0.153 0.000 1.053 345 I CB 2.197 40.295 38.000 0.163 0.000 1.241 345 I HN 0.593 nan 8.210 nan 0.000 0.421 346 A N 3.650 126.530 122.820 0.099 0.000 2.322 346 A HA 1.018 5.338 4.320 -0.000 0.000 0.327 346 A C 0.223 177.837 177.584 0.049 0.000 1.134 346 A CA 0.071 52.152 52.037 0.073 0.000 0.831 346 A CB 1.485 20.530 19.000 0.075 0.000 1.288 346 A HN 1.239 nan 8.150 nan 0.000 0.472 347 G N -0.803 108.016 108.800 0.031 0.000 2.443 347 G HA2 0.070 4.030 3.960 -0.000 0.000 0.209 347 G HA3 0.070 4.030 3.960 -0.000 0.000 0.209 347 G C -0.075 174.817 174.900 -0.013 0.000 1.176 347 G CA -0.173 44.933 45.100 0.010 0.000 1.074 347 G HN 1.376 nan 8.290 nan 0.000 0.577 348 T N 2.097 116.626 114.554 -0.041 0.000 2.784 348 T HA 0.462 4.812 4.350 -0.000 0.000 0.291 348 T C 1.780 176.436 174.700 -0.072 0.000 0.942 348 T CA 1.121 63.187 62.100 -0.058 0.000 1.161 348 T CB 1.059 69.877 68.868 -0.083 0.000 0.885 348 T HN 1.645 nan 8.240 nan 0.000 0.534 349 A N 4.203 126.999 122.820 -0.041 0.000 1.917 349 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 349 A C 2.557 180.108 177.584 -0.054 0.000 1.182 349 A CA 1.891 53.912 52.037 -0.028 0.000 0.633 349 A CB -1.012 17.985 19.000 -0.004 0.000 0.819 349 A HN 0.918 nan 8.150 nan 0.000 0.448 350 A N -0.681 122.098 122.820 -0.069 0.000 1.883 350 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 350 A C 2.253 179.748 177.584 -0.149 0.000 1.186 350 A CA 1.999 53.986 52.037 -0.082 0.000 0.624 350 A CB -0.979 17.979 19.000 -0.071 0.000 0.822 350 A HN 0.468 nan 8.150 nan 0.000 0.444 351 V N -0.205 119.572 119.914 -0.229 0.000 2.358 351 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 351 V C 3.042 178.792 176.094 -0.573 0.000 1.047 351 V CA 1.719 63.749 62.300 -0.451 0.000 1.035 351 V CB -1.397 30.112 31.823 -0.524 0.000 0.658 351 V HN 0.621 nan 8.190 nan 0.000 0.452 352 A N 0.146 122.762 122.820 -0.341 0.000 1.873 352 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 352 A C 2.425 179.957 177.584 -0.087 0.000 1.193 352 A CA 2.457 54.391 52.037 -0.173 0.000 0.629 352 A CB -0.902 18.080 19.000 -0.030 0.000 0.826 352 A HN 0.323 nan 8.150 nan 0.000 0.447 353 V N -0.329 119.545 119.914 -0.067 0.000 2.343 353 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 353 V C 2.597 178.628 176.094 -0.105 0.000 1.051 353 V CA 2.457 64.722 62.300 -0.059 0.000 1.036 353 V CB -0.777 31.052 31.823 0.010 0.000 0.654 353 V HN 0.580 nan 8.190 nan 0.000 0.451 354 E N -0.328 119.815 120.200 -0.095 0.000 2.051 354 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 354 E C 1.996 178.637 176.600 0.069 0.000 0.991 354 E CA 1.209 57.584 56.400 -0.042 0.000 0.799 354 E CB -0.355 29.306 29.700 -0.065 0.000 0.748 354 E HN 0.470 nan 8.360 nan 0.000 0.449 355 F N 0.552 120.438 119.950 -0.107 0.000 2.065 355 F HA -0.200 4.327 4.527 0.000 0.000 0.298 355 F C 2.322 178.041 175.800 -0.135 0.000 1.112 355 F CA 1.189 59.114 58.000 -0.126 0.000 1.212 355 F CB -1.433 37.473 39.000 -0.157 0.000 0.975 355 F HN 0.083 nan 8.300 nan 0.000 0.476 356 A N -0.456 122.356 122.820 -0.014 0.000 1.902 356 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 356 A C 2.427 179.907 177.584 -0.173 0.000 1.181 356 A CA 1.771 53.678 52.037 -0.218 0.000 0.623 356 A CB -0.764 17.739 19.000 -0.829 0.000 0.818 356 A HN 0.321 nan 8.150 nan 0.000 0.443 357 R N -1.121 119.275 120.500 -0.172 0.000 2.066 357 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 357 R C 2.066 178.356 176.300 -0.016 0.000 1.131 357 R CA 1.517 57.564 56.100 -0.088 0.000 0.955 357 R CB -0.385 29.873 30.300 -0.070 0.000 0.851 357 R HN 0.417 nan 8.270 nan 0.000 0.432 358 L N 0.110 121.345 121.223 0.020 0.000 2.046 358 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 358 L C 1.991 178.897 176.870 0.059 0.000 1.077 358 L CA 1.712 56.573 54.840 0.034 0.000 0.747 358 L CB -0.867 41.226 42.059 0.057 0.000 0.896 358 L HN 0.228 nan 8.230 nan 0.000 0.432 359 Y N 0.188 120.440 120.300 -0.081 0.000 2.181 359 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 359 Y C 2.363 178.224 175.900 -0.065 0.000 1.146 359 Y CA 1.581 59.618 58.100 -0.104 0.000 1.164 359 Y CB -0.669 37.702 38.460 -0.149 0.000 0.982 359 Y HN 0.244 nan 8.280 nan 0.000 0.515 360 A N -0.916 121.858 122.820 -0.077 0.000 1.930 360 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 360 A C 2.399 179.921 177.584 -0.104 0.000 1.175 360 A CA 1.838 53.790 52.037 -0.141 0.000 0.627 360 A CB -1.261 17.713 19.000 -0.043 0.000 0.815 360 A HN 0.314 nan 8.150 nan 0.000 0.443 361 V N -0.011 119.871 119.914 -0.053 0.000 2.295 361 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 361 V C 2.530 178.615 176.094 -0.016 0.000 1.049 361 V CA 2.319 64.604 62.300 -0.024 0.000 1.024 361 V CB -0.635 31.172 31.823 -0.026 0.000 0.648 361 V HN 0.777 nan 8.190 nan 0.000 0.447 362 E N -0.352 119.817 120.200 -0.051 0.000 2.110 362 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 362 E C 2.164 178.764 176.600 -0.000 0.000 0.988 362 E CA 1.188 57.575 56.400 -0.021 0.000 0.804 362 E CB -0.031 29.654 29.700 -0.025 0.000 0.745 362 E HN 0.364 nan 8.360 nan 0.000 0.458 363 L N 1.276 122.404 121.223 -0.158 0.000 2.046 363 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 363 L C 2.329 179.207 176.870 0.013 0.000 1.077 363 L CA 1.868 56.619 54.840 -0.148 0.000 0.747 363 L CB -0.771 41.093 42.059 -0.325 0.000 0.896 363 L HN 0.214 nan 8.230 nan 0.000 0.432 364 E N -1.814 118.394 120.200 0.014 0.000 2.152 364 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 364 E C 2.165 178.822 176.600 0.096 0.000 0.983 364 E CA 0.715 57.146 56.400 0.051 0.000 0.818 364 E CB 0.037 29.755 29.700 0.030 0.000 0.758 364 E HN 0.570 nan 8.360 nan 0.000 0.467 365 H N -0.801 118.280 119.070 0.018 0.000 2.321 365 H HA -0.199 4.357 4.556 0.000 0.000 0.300 365 H C 1.781 177.130 175.328 0.035 0.000 1.087 365 H CA 2.240 58.300 56.048 0.020 0.000 1.319 365 H CB -0.369 29.406 29.762 0.022 0.000 1.379 365 H HN 0.276 nan 8.280 nan 0.000 0.501 366 Y N 1.149 121.465 120.300 0.027 0.000 2.145 366 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 366 Y C 2.695 178.558 175.900 -0.063 0.000 1.145 366 Y CA 2.145 60.224 58.100 -0.035 0.000 1.148 366 Y CB -0.254 38.205 38.460 -0.002 0.000 0.981 366 Y HN 0.389 nan 8.280 nan 0.000 0.507 367 E N 0.102 120.387 120.200 0.141 0.000 2.085 367 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 367 E C 2.051 178.616 176.600 -0.059 0.000 0.994 367 E CA 1.716 58.156 56.400 0.066 0.000 0.801 367 E CB -0.054 29.699 29.700 0.089 0.000 0.743 367 E HN 0.502 nan 8.360 nan 0.000 0.453 368 K N 0.012 120.361 120.400 -0.086 0.000 2.062 368 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 368 K C 2.305 178.795 176.600 -0.182 0.000 1.051 368 K CA 0.804 57.024 56.287 -0.111 0.000 0.941 368 K CB -0.034 32.411 32.500 -0.092 0.000 0.719 368 K HN 0.185 nan 8.250 nan 0.000 0.440 369 L N 0.959 122.007 121.223 -0.293 0.000 2.056 369 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 369 L C 1.920 178.610 176.870 -0.300 0.000 1.078 369 L CA 1.100 55.748 54.840 -0.321 0.000 0.749 369 L CB -0.083 41.717 42.059 -0.432 0.000 0.901 369 L HN 0.146 nan 8.230 nan 0.000 0.433 370 E N -0.716 119.243 120.200 -0.400 0.000 2.472 370 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 370 E C 1.565 178.057 176.600 -0.181 0.000 1.033 370 E CA 0.766 56.950 56.400 -0.360 0.000 0.886 370 E CB 0.659 29.959 29.700 -0.667 0.000 0.944 370 E HN 0.449 nan 8.360 nan 0.000 0.492 371 G N 0.962 109.683 108.800 -0.132 0.000 2.205 371 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 371 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 371 G C 0.250 175.148 174.900 -0.004 0.000 0.980 371 G CA 0.566 45.632 45.100 -0.056 0.000 0.632 371 G HN 0.310 nan 8.290 nan 0.000 0.533 372 V N 1.513 121.441 119.914 0.024 0.000 3.087 372 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 372 V C -2.255 173.954 176.094 0.191 0.000 1.187 372 V CA -1.450 60.910 62.300 0.100 0.000 0.999 372 V CB 2.623 34.507 31.823 0.101 0.000 1.049 372 V HN 0.100 nan 8.190 nan 0.000 0.431 373 P HA 0.284 nan 4.420 nan 0.000 0.274 373 P C -0.315 177.101 177.300 0.193 0.000 1.246 373 P CA -0.301 62.924 63.100 0.208 0.000 0.795 373 P CB 0.858 32.650 31.700 0.153 0.000 1.006 374 L N 0.658 121.900 121.223 0.032 0.000 2.473 374 L HA 0.119 4.459 4.340 -0.000 0.000 0.268 374 L C 1.537 178.390 176.870 -0.028 0.000 1.215 374 L CA -0.026 54.696 54.840 -0.197 0.000 0.823 374 L CB -0.018 41.789 42.059 -0.419 0.000 1.099 374 L HN 0.508 nan 8.230 nan 0.000 0.483 375 T N -1.813 112.723 114.554 -0.030 0.000 2.813 375 T HA 0.021 4.371 4.350 -0.000 0.000 0.297 375 T C 0.872 175.595 174.700 0.038 0.000 1.036 375 T CA -0.363 61.787 62.100 0.082 0.000 1.044 375 T CB 0.513 69.409 68.868 0.047 0.000 0.993 375 T HN 0.422 nan 8.240 nan 0.000 0.535 376 F N 1.540 121.481 119.950 -0.015 0.000 2.161 376 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 376 F C 2.590 178.335 175.800 -0.092 0.000 1.089 376 F CA 1.589 59.561 58.000 -0.046 0.000 1.282 376 F CB -1.014 37.954 39.000 -0.052 0.000 1.010 376 F HN 0.766 nan 8.300 nan 0.000 0.485 377 A N -0.042 122.718 122.820 -0.100 0.000 1.933 377 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 377 A C 2.511 179.901 177.584 -0.322 0.000 1.175 377 A CA 1.647 53.540 52.037 -0.240 0.000 0.628 377 A CB -1.734 17.198 19.000 -0.114 0.000 0.814 377 A HN 0.479 nan 8.150 nan 0.000 0.444 378 G N -0.358 108.295 108.800 -0.245 0.000 2.408 378 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 378 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 378 G C 1.653 176.383 174.900 -0.285 0.000 1.150 378 G CA 0.998 45.944 45.100 -0.258 0.000 0.776 378 G HN 0.582 nan 8.290 nan 0.000 0.542 379 K N -0.083 120.126 120.400 -0.319 0.000 2.057 379 K HA 0.051 4.371 4.320 -0.000 0.000 0.207 379 K C 2.385 178.850 176.600 -0.225 0.000 1.049 379 K CA 0.844 56.981 56.287 -0.249 0.000 0.931 379 K CB -0.220 32.096 32.500 -0.306 0.000 0.714 379 K HN 0.309 nan 8.250 nan 0.000 0.440 380 I N 1.401 121.690 120.570 -0.470 0.000 2.179 380 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 380 I C 2.249 178.152 176.117 -0.357 0.000 1.088 380 I CA 1.112 62.153 61.300 -0.431 0.000 1.357 380 I CB -0.316 37.230 38.000 -0.757 0.000 1.051 380 I HN 0.205 nan 8.210 nan 0.000 0.409 381 N N 0.803 119.262 118.700 -0.402 0.000 2.120 381 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 381 N C 1.924 177.352 175.510 -0.137 0.000 1.024 381 N CA 1.331 54.225 53.050 -0.260 0.000 0.852 381 N CB 0.045 38.412 38.487 -0.200 0.000 1.003 381 N HN 0.047 nan 8.380 nan 0.000 0.424 382 R N 0.148 120.578 120.500 -0.118 0.000 2.081 382 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 382 R C 1.931 178.156 176.300 -0.124 0.000 1.131 382 R CA 0.488 56.555 56.100 -0.055 0.000 0.960 382 R CB -1.396 28.914 30.300 0.016 0.000 0.856 382 R HN 0.308 nan 8.270 nan 0.000 0.436 383 L N 0.872 121.941 121.223 -0.257 0.000 2.046 383 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 383 L C 2.136 178.660 176.870 -0.577 0.000 1.077 383 L CA 1.948 56.353 54.840 -0.726 0.000 0.747 383 L CB -0.950 40.432 42.059 -1.129 0.000 0.896 383 L HN 0.175 nan 8.230 nan 0.000 0.432 384 A N -0.550 122.152 122.820 -0.198 0.000 1.902 384 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 384 A C 2.288 179.857 177.584 -0.026 0.000 1.181 384 A CA 2.016 54.100 52.037 0.078 0.000 0.623 384 A CB -0.778 18.421 19.000 0.331 0.000 0.818 384 A HN 0.483 nan 8.150 nan 0.000 0.443 385 I N -1.115 119.416 120.570 -0.065 0.000 2.252 385 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 385 I C 2.698 178.749 176.117 -0.110 0.000 1.102 385 I CA 1.611 62.881 61.300 -0.050 0.000 1.385 385 I CB -0.206 37.773 38.000 -0.035 0.000 1.064 385 I HN 0.447 nan 8.210 nan 0.000 0.414 386 M N 0.344 119.812 119.600 -0.221 0.000 2.086 386 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 386 M C 2.310 178.375 176.300 -0.391 0.000 1.067 386 M CA 1.829 56.940 55.300 -0.315 0.000 1.116 386 M CB 0.012 32.315 32.600 -0.494 0.000 1.348 386 M HN 0.035 nan 8.290 nan 0.000 0.407 387 V N 0.390 120.010 119.914 -0.489 0.000 2.295 387 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 387 V C 2.429 178.515 176.094 -0.013 0.000 1.049 387 V CA 2.149 64.284 62.300 -0.275 0.000 1.024 387 V CB -0.930 30.768 31.823 -0.207 0.000 0.648 387 V HN 0.511 nan 8.190 nan 0.000 0.447 388 R N 1.475 121.967 120.500 -0.013 0.000 2.105 388 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 388 R C 2.158 178.480 176.300 0.037 0.000 1.135 388 R CA 1.923 58.043 56.100 0.032 0.000 0.967 388 R CB -1.351 28.970 30.300 0.035 0.000 0.861 388 R HN 0.461 nan 8.270 nan 0.000 0.442 389 G N -0.712 108.102 108.800 0.024 0.000 2.498 389 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 389 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 389 G C 1.273 176.219 174.900 0.077 0.000 1.119 389 G CA 0.811 45.936 45.100 0.042 0.000 0.766 389 G HN 0.473 nan 8.290 nan 0.000 0.552 390 N N -0.367 118.409 118.700 0.126 0.000 2.280 390 N HA 0.083 4.823 4.740 -0.000 0.000 0.192 390 N C 1.813 177.379 175.510 0.094 0.000 1.109 390 N CA -0.197 52.940 53.050 0.144 0.000 0.855 390 N CB -0.037 38.626 38.487 0.292 0.000 0.974 390 N HN 0.150 nan 8.380 nan 0.000 0.482 391 L N 0.525 121.794 121.223 0.077 0.000 2.043 391 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 391 L C 2.010 178.903 176.870 0.039 0.000 1.075 391 L CA 2.084 56.957 54.840 0.056 0.000 0.752 391 L CB -1.029 41.058 42.059 0.046 0.000 0.891 391 L HN 0.204 nan 8.230 nan 0.000 0.432 392 A N -0.539 122.301 122.820 0.032 0.000 1.858 392 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 392 A C 2.479 180.073 177.584 0.017 0.000 1.190 392 A CA 2.105 54.155 52.037 0.022 0.000 0.617 392 A CB -1.381 17.631 19.000 0.019 0.000 0.827 392 A HN 0.597 nan 8.150 nan 0.000 0.443 393 A N -0.157 122.673 122.820 0.017 0.000 1.917 393 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 393 A C 2.507 180.093 177.584 0.003 0.000 1.182 393 A CA 2.464 54.504 52.037 0.005 0.000 0.633 393 A CB -1.088 17.911 19.000 -0.001 0.000 0.819 393 A HN 1.167 nan 8.150 nan 0.000 0.448 394 A N -0.767 122.063 122.820 0.016 0.000 1.933 394 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 394 A C 2.225 179.816 177.584 0.013 0.000 1.175 394 A CA 1.808 53.855 52.037 0.016 0.000 0.628 394 A CB -0.529 18.495 19.000 0.040 0.000 0.814 394 A HN 0.541 nan 8.150 nan 0.000 0.444 395 M N -1.160 118.449 119.600 0.015 0.000 2.358 395 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 395 M C 1.801 178.105 176.300 0.006 0.000 1.064 395 M CA 1.172 56.479 55.300 0.012 0.000 1.093 395 M CB -0.134 32.473 32.600 0.013 0.000 1.401 395 M HN 0.445 nan 8.290 nan 0.000 0.440 396 Q N -0.680 119.123 119.800 0.004 0.000 2.280 396 Q HA 0.138 4.478 4.340 -0.000 0.000 0.202 396 Q C 1.028 177.025 176.000 -0.004 0.000 0.903 396 Q CA 0.368 56.171 55.803 -0.000 0.000 0.948 396 Q CB 0.524 29.261 28.738 -0.002 0.000 1.058 396 Q HN 0.692 nan 8.270 nan 0.000 0.493 397 G N 0.231 109.029 108.800 -0.004 0.000 2.194 397 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 397 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 397 G C -0.009 174.880 174.900 -0.018 0.000 0.987 397 G CA -0.362 44.733 45.100 -0.008 0.000 0.635 397 G HN 0.231 nan 8.290 nan 0.000 0.520 398 L N 1.431 122.638 121.223 -0.025 0.000 2.583 398 L HA 0.562 4.902 4.340 -0.000 0.000 0.239 398 L C 0.540 177.377 176.870 -0.055 0.000 1.347 398 L CA -0.253 54.557 54.840 -0.050 0.000 1.246 398 L CB 0.447 42.469 42.059 -0.061 0.000 1.496 398 L HN 0.348 nan 8.230 nan 0.000 0.413 399 L N 1.519 122.723 121.223 -0.033 0.000 2.265 399 L HA 0.773 5.113 4.340 -0.000 0.000 0.288 399 L C 0.063 176.919 176.870 -0.024 0.000 1.058 399 L CA -0.183 54.651 54.840 -0.011 0.000 0.809 399 L CB 0.850 42.917 42.059 0.013 0.000 1.179 399 L HN 0.324 nan 8.230 nan 0.000 0.429 400 A N 6.395 129.206 122.820 -0.014 0.000 2.393 400 A HA 0.779 5.099 4.320 -0.000 0.000 0.306 400 A C -1.432 176.250 177.584 0.163 0.000 1.050 400 A CA -0.538 51.496 52.037 -0.006 0.000 0.724 400 A CB 1.082 19.930 19.000 -0.253 0.000 1.248 400 A HN 0.696 nan 8.150 nan 0.000 0.424 401 L N 4.347 125.657 121.223 0.145 0.000 2.372 401 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 401 L C -2.387 174.573 176.870 0.151 0.000 0.988 401 L CA -1.799 53.140 54.840 0.164 0.000 0.833 401 L CB 2.809 44.950 42.059 0.137 0.000 1.236 401 L HN 0.552 nan 8.230 nan 0.000 0.410 402 P HA 0.352 nan 4.420 nan 0.000 0.282 402 P C -1.414 175.985 177.300 0.165 0.000 1.259 402 P CA -0.679 62.450 63.100 0.048 0.000 0.826 402 P CB 2.630 34.203 31.700 -0.211 0.000 1.064 403 L N 2.320 123.646 121.223 0.172 0.000 2.381 403 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 403 L C -1.347 175.661 176.870 0.230 0.000 0.988 403 L CA -0.918 54.069 54.840 0.245 0.000 0.824 403 L CB 1.402 43.573 42.059 0.187 0.000 1.263 403 L HN 0.190 nan 8.230 nan 0.000 0.410 404 L N 5.095 126.508 121.223 0.318 0.000 2.322 404 L HA 0.952 5.292 4.340 -0.000 0.000 0.281 404 L C -0.704 176.348 176.870 0.304 0.000 1.014 404 L CA -0.038 54.980 54.840 0.298 0.000 0.815 404 L CB 1.541 43.816 42.059 0.360 0.000 1.247 404 L HN 0.796 nan 8.230 nan 0.000 0.421 405 A N 3.136 126.128 122.820 0.285 0.000 2.386 405 A HA 0.977 5.297 4.320 -0.000 0.000 0.311 405 A C -0.376 177.379 177.584 0.285 0.000 1.068 405 A CA 0.124 52.310 52.037 0.249 0.000 0.743 405 A CB 1.484 20.601 19.000 0.195 0.000 1.258 405 A HN 1.033 nan 8.150 nan 0.000 0.429 406 G N -0.715 108.207 108.800 0.202 0.000 2.608 406 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 406 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 406 G C -2.170 172.732 174.900 0.003 0.000 1.425 406 G CA -0.422 44.795 45.100 0.194 0.000 0.787 406 G HN 1.059 nan 8.290 nan 0.000 0.484 407 Y N 0.920 121.188 120.300 -0.052 0.000 2.331 407 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 407 Y C -0.976 174.777 175.900 -0.245 0.000 0.960 407 Y CA -0.922 57.103 58.100 -0.124 0.000 1.130 407 Y CB 2.179 40.679 38.460 0.066 0.000 1.164 407 Y HN 0.448 nan 8.280 nan 0.000 0.458 408 D N 6.861 126.837 120.400 -0.707 0.000 2.380 408 D HA 0.094 4.734 4.640 -0.000 0.000 0.230 408 D C 1.295 177.263 176.300 -0.554 0.000 1.154 408 D CA -0.179 53.496 54.000 -0.541 0.000 0.859 408 D CB 0.504 41.006 40.800 -0.497 0.000 1.045 408 D HN 0.739 nan 8.370 nan 0.000 0.495 409 I N 1.530 121.786 120.570 -0.522 0.000 2.454 409 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 409 I C 0.803 176.700 176.117 -0.367 0.000 1.156 409 I CA 0.944 61.961 61.300 -0.471 0.000 1.433 409 I CB -0.268 37.328 38.000 -0.673 0.000 1.082 409 I HN 0.281 nan 8.210 nan 0.000 0.432 410 H N 1.830 120.816 119.070 -0.140 0.000 2.539 410 H HA 0.472 5.028 4.556 -0.000 0.000 0.269 410 H C 1.217 176.481 175.328 -0.106 0.000 0.980 410 H CA 0.097 56.089 56.048 -0.093 0.000 1.152 410 H CB -0.350 29.378 29.762 -0.056 0.000 1.407 410 H HN 0.431 nan 8.280 nan 0.000 0.564 411 A N 1.203 123.962 122.820 -0.101 0.000 2.425 411 A HA 0.170 4.490 4.320 -0.000 0.000 0.242 411 A C 1.610 179.147 177.584 -0.078 0.000 1.077 411 A CA 0.356 52.322 52.037 -0.118 0.000 0.781 411 A CB 0.440 19.296 19.000 -0.240 0.000 1.020 411 A HN 0.423 nan 8.150 nan 0.000 0.494 412 S N 0.836 116.503 115.700 -0.055 0.000 2.338 412 S HA -0.120 4.350 4.470 -0.000 0.000 0.218 412 S C 0.635 175.210 174.600 -0.042 0.000 1.032 412 S CA 1.322 59.502 58.200 -0.035 0.000 0.999 412 S CB -0.448 62.736 63.200 -0.025 0.000 0.905 412 S HN 0.836 nan 8.310 nan 0.000 0.439 413 D N 2.820 123.186 120.400 -0.057 0.000 2.396 413 D HA 0.413 5.053 4.640 -0.000 0.000 0.225 413 D C -2.017 174.238 176.300 -0.076 0.000 1.121 413 D CA -2.648 51.322 54.000 -0.050 0.000 0.853 413 D CB 1.430 42.207 40.800 -0.039 0.000 1.043 413 D HN -0.062 nan 8.370 nan 0.000 0.500 414 P HA -0.187 nan 4.420 nan 0.000 0.216 414 P C 1.249 178.561 177.300 0.019 0.000 1.150 414 P CA 0.978 64.077 63.100 -0.002 0.000 0.843 414 P CB 0.264 32.009 31.700 0.076 0.000 0.787 415 Q N -0.658 119.149 119.800 0.011 0.000 2.226 415 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 415 Q C 1.674 177.656 176.000 -0.030 0.000 0.975 415 Q CA 1.801 57.614 55.803 0.016 0.000 0.866 415 Q CB -0.604 28.145 28.738 0.019 0.000 0.915 415 Q HN 0.368 nan 8.270 nan 0.000 0.440 416 S N -1.822 113.835 115.700 -0.072 0.000 2.602 416 S HA 0.410 4.880 4.470 -0.000 0.000 0.240 416 S C 1.390 175.871 174.600 -0.198 0.000 0.992 416 S CA 0.202 58.341 58.200 -0.102 0.000 0.971 416 S CB 0.658 63.818 63.200 -0.067 0.000 0.855 416 S HN 0.221 nan 8.310 nan 0.000 0.481 417 A N 1.372 123.999 122.820 -0.320 0.000 2.216 417 A HA 0.436 4.756 4.320 -0.000 0.000 0.214 417 A C 1.380 178.589 177.584 -0.626 0.000 1.160 417 A CA 0.459 52.142 52.037 -0.589 0.000 0.725 417 A CB -1.085 17.277 19.000 -1.062 0.000 0.784 417 A HN 0.693 nan 8.150 nan 0.000 0.472 418 G N -0.075 108.504 108.800 -0.367 0.000 2.491 418 G HA2 0.440 4.400 3.960 -0.000 0.000 0.242 418 G HA3 0.440 4.400 3.960 -0.000 0.000 0.242 418 G C -0.091 174.658 174.900 -0.253 0.000 1.266 418 G CA -0.406 44.553 45.100 -0.236 0.000 0.844 418 G HN 0.281 nan 8.290 nan 0.000 0.571 419 R N 0.994 121.344 120.500 -0.250 0.000 2.621 419 R HA 0.469 4.809 4.340 -0.000 0.000 0.284 419 R C -1.006 175.289 176.300 -0.008 0.000 0.998 419 R CA -0.718 55.244 56.100 -0.229 0.000 0.895 419 R CB 2.213 32.110 30.300 -0.673 0.000 1.195 419 R HN 0.472 nan 8.270 nan 0.000 0.450 420 I N 2.204 122.808 120.570 0.057 0.000 2.466 420 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 420 I C -0.627 175.571 176.117 0.134 0.000 1.026 420 I CA -1.055 60.316 61.300 0.117 0.000 1.078 420 I CB 2.429 40.473 38.000 0.074 0.000 1.249 420 I HN 0.099 nan 8.210 nan 0.000 0.429 421 V N 4.532 124.556 119.914 0.183 0.000 2.577 421 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 421 V C -0.039 176.069 176.094 0.024 0.000 1.042 421 V CA -0.580 61.772 62.300 0.086 0.000 0.872 421 V CB 1.912 33.789 31.823 0.089 0.000 0.998 421 V HN 0.849 nan 8.190 nan 0.000 0.423 422 S N 3.596 119.223 115.700 -0.121 0.000 2.681 422 S HA 0.900 5.370 4.470 -0.000 0.000 0.299 422 S C -1.025 173.358 174.600 -0.362 0.000 1.113 422 S CA -0.610 57.562 58.200 -0.047 0.000 1.013 422 S CB 1.701 64.910 63.200 0.014 0.000 1.076 422 S HN 0.366 nan 8.310 nan 0.000 0.534 423 F N 0.449 120.442 119.950 0.071 0.000 2.576 423 F HA 0.486 5.013 4.527 -0.000 0.000 0.313 423 F C -0.209 175.618 175.800 0.045 0.000 1.078 423 F CA -0.811 57.230 58.000 0.068 0.000 0.921 423 F CB 1.928 40.948 39.000 0.032 0.000 1.232 423 F HN 0.761 nan 8.300 nan 0.000 0.459 424 D N 0.802 121.313 120.400 0.185 0.000 2.442 424 D HA 0.527 5.167 4.640 -0.000 0.000 0.254 424 D C 0.764 177.142 176.300 0.131 0.000 1.069 424 D CA -0.656 53.414 54.000 0.117 0.000 1.017 424 D CB 1.080 41.908 40.800 0.047 0.000 1.172 424 D HN 0.533 nan 8.370 nan 0.000 0.561 425 A N 0.003 122.880 122.820 0.095 0.000 2.024 425 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 425 A C 1.952 179.586 177.584 0.083 0.000 1.164 425 A CA 1.884 53.976 52.037 0.092 0.000 0.643 425 A CB -1.154 17.886 19.000 0.067 0.000 0.806 425 A HN 0.705 nan 8.150 nan 0.000 0.451 426 A N -2.098 120.763 122.820 0.069 0.000 2.251 426 A HA 0.439 4.759 4.320 -0.000 0.000 0.209 426 A C 1.675 179.305 177.584 0.076 0.000 1.187 426 A CA 1.079 53.150 52.037 0.057 0.000 0.823 426 A CB -0.778 18.242 19.000 0.033 0.000 0.846 426 A HN 1.837 nan 8.150 nan 0.000 0.486 427 G N -1.717 107.154 108.800 0.119 0.000 2.157 427 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.239 427 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.239 427 G C 0.681 175.723 174.900 0.236 0.000 0.982 427 G CA 0.116 45.324 45.100 0.180 0.000 0.650 427 G HN 1.383 nan 8.290 nan 0.000 0.527 428 G N 0.248 109.117 108.800 0.115 0.000 2.442 428 G HA2 0.504 4.464 3.960 -0.000 0.000 0.249 428 G HA3 0.504 4.464 3.960 -0.000 0.000 0.249 428 G C 0.456 175.343 174.900 -0.020 0.000 1.263 428 G CA 0.221 45.301 45.100 -0.032 0.000 0.846 428 G HN 1.020 nan 8.290 nan 0.000 0.555 429 W N 0.907 122.083 121.300 -0.206 0.000 2.962 429 W HA 0.674 5.334 4.660 -0.000 0.000 0.341 429 W C -1.299 175.019 176.519 -0.334 0.000 1.155 429 W CA -1.558 55.487 57.345 -0.499 0.000 1.165 429 W CB 1.563 30.607 29.460 -0.693 0.000 1.435 429 W HN 0.494 nan 8.180 nan 0.000 0.546 430 N N 0.950 119.589 118.700 -0.102 0.000 2.425 430 N HA 0.385 5.125 4.740 -0.000 0.000 0.289 430 N C -1.889 173.653 175.510 0.054 0.000 1.074 430 N CA -0.474 52.532 53.050 -0.073 0.000 0.905 430 N CB 1.925 40.325 38.487 -0.145 0.000 1.586 430 N HN 0.466 nan 8.380 nan 0.000 0.490 431 I N 2.093 122.761 120.570 0.164 0.000 2.363 431 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 431 I C 0.471 176.610 176.117 0.037 0.000 1.075 431 I CA -0.324 61.057 61.300 0.136 0.000 1.333 431 I CB 0.556 38.671 38.000 0.192 0.000 1.415 431 I HN 0.571 nan 8.210 nan 0.000 0.502 432 E N 6.677 126.882 120.200 0.007 0.000 2.415 432 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 432 E C 0.332 176.898 176.600 -0.057 0.000 0.995 432 E CA 0.553 56.925 56.400 -0.048 0.000 0.915 432 E CB 0.633 30.298 29.700 -0.060 0.000 0.951 432 E HN 0.438 nan 8.360 nan 0.000 0.449 433 E N 3.477 123.626 120.200 -0.084 0.000 2.490 433 E HA -0.016 4.334 4.350 -0.000 0.000 0.209 433 E C 0.599 177.135 176.600 -0.106 0.000 0.971 433 E CA 0.079 56.436 56.400 -0.072 0.000 0.988 433 E CB 0.361 30.028 29.700 -0.054 0.000 1.029 433 E HN 0.553 nan 8.360 nan 0.000 0.496 434 E N 0.452 120.534 120.200 -0.197 0.000 2.511 434 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 434 E C 1.113 177.468 176.600 -0.408 0.000 1.066 434 E CA 0.829 57.051 56.400 -0.297 0.000 0.871 434 E CB 0.051 29.478 29.700 -0.456 0.000 0.863 434 E HN 0.381 nan 8.360 nan 0.000 0.520 435 G N -0.832 107.786 108.800 -0.303 0.000 2.254 435 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.225 435 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.225 435 G C -0.124 174.616 174.900 -0.267 0.000 1.003 435 G CA 0.295 45.239 45.100 -0.261 0.000 0.622 435 G HN 0.320 nan 8.290 nan 0.000 0.507 436 Y N -1.679 118.438 120.300 -0.306 0.000 2.638 436 Y HA 0.879 5.429 4.550 -0.000 0.000 0.335 436 Y C -0.688 175.157 175.900 -0.092 0.000 1.155 436 Y CA -1.176 56.813 58.100 -0.185 0.000 1.046 436 Y CB 1.031 39.338 38.460 -0.255 0.000 1.303 436 Y HN 0.449 nan 8.280 nan 0.000 0.460 437 Q N 1.311 121.219 119.800 0.181 0.000 2.630 437 Q HA 0.883 5.223 4.340 -0.000 0.000 0.295 437 Q C -2.054 174.042 176.000 0.159 0.000 0.944 437 Q CA -0.159 55.715 55.803 0.118 0.000 0.766 437 Q CB 2.535 31.300 28.738 0.044 0.000 1.471 437 Q HN 1.428 nan 8.270 nan 0.000 0.416 438 A N 0.410 123.305 122.820 0.126 0.000 2.604 438 A HA 0.819 5.139 4.320 -0.000 0.000 0.295 438 A C -1.441 176.200 177.584 0.096 0.000 1.067 438 A CA 0.011 52.118 52.037 0.117 0.000 0.683 438 A CB 1.131 20.201 19.000 0.116 0.000 1.281 438 A HN 1.256 nan 8.150 nan 0.000 0.407 439 V N -1.339 118.633 119.914 0.098 0.000 3.040 439 V HA 1.043 5.162 4.120 -0.000 0.000 0.312 439 V C 0.290 176.433 176.094 0.082 0.000 1.115 439 V CA -0.067 62.286 62.300 0.089 0.000 0.998 439 V CB 0.929 32.815 31.823 0.105 0.000 1.042 439 V HN 2.916 nan 8.190 nan 0.000 0.433 440 G N 1.952 110.794 108.800 0.070 0.000 2.479 440 G HA2 0.149 4.109 3.960 -0.000 0.000 0.686 440 G HA3 0.149 4.109 3.960 -0.000 0.000 0.686 440 G C 0.422 175.358 174.900 0.061 0.000 1.295 440 G CA 0.296 45.435 45.100 0.065 0.000 0.922 440 G HN 2.223 nan 8.290 nan 0.000 0.582 441 S N -1.218 114.520 115.700 0.063 0.000 2.469 441 S HA 0.165 4.635 4.470 -0.000 0.000 0.238 441 S C 2.006 176.677 174.600 0.119 0.000 0.998 441 S CA 1.887 60.130 58.200 0.072 0.000 0.957 441 S CB 0.114 63.356 63.200 0.071 0.000 0.764 441 S HN 2.112 nan 8.310 nan 0.000 0.514 442 G N 1.123 110.005 108.800 0.137 0.000 3.393 442 G HA2 0.238 4.198 3.960 -0.000 0.000 0.255 442 G HA3 0.238 4.198 3.960 -0.000 0.000 0.255 442 G C 1.239 176.246 174.900 0.178 0.000 1.097 442 G CA 0.306 45.552 45.100 0.243 0.000 0.780 442 G HN 0.621 nan 8.290 nan 0.000 0.540 443 S N 0.579 116.329 115.700 0.084 0.000 2.382 443 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 443 S C 2.173 176.781 174.600 0.013 0.000 1.027 443 S CA 0.731 58.966 58.200 0.059 0.000 0.991 443 S CB -0.237 62.993 63.200 0.050 0.000 0.823 443 S HN 0.072 nan 8.310 nan 0.000 0.469 444 L N 0.645 121.805 121.223 -0.106 0.000 2.046 444 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 444 L C 2.334 179.098 176.870 -0.177 0.000 1.077 444 L CA 1.281 56.003 54.840 -0.197 0.000 0.747 444 L CB -1.650 40.195 42.059 -0.357 0.000 0.896 444 L HN 0.265 nan 8.230 nan 0.000 0.432 445 F N -0.300 119.666 119.950 0.027 0.000 2.134 445 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 445 F C 2.481 178.293 175.800 0.020 0.000 1.097 445 F CA 1.078 59.090 58.000 0.020 0.000 1.264 445 F CB -1.296 37.710 39.000 0.010 0.000 1.001 445 F HN 0.068 nan 8.300 nan 0.000 0.479 446 A N -0.095 122.842 122.820 0.195 0.000 1.898 446 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 446 A C 2.257 179.871 177.584 0.050 0.000 1.181 446 A CA 1.572 53.678 52.037 0.114 0.000 0.620 446 A CB -0.599 18.464 19.000 0.106 0.000 0.819 446 A HN 0.315 nan 8.150 nan 0.000 0.442 447 K N -0.211 120.230 120.400 0.068 0.000 2.097 447 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 447 K C 2.264 178.891 176.600 0.046 0.000 1.050 447 K CA 1.402 57.745 56.287 0.094 0.000 0.938 447 K CB -0.131 32.473 32.500 0.174 0.000 0.718 447 K HN 0.429 nan 8.250 nan 0.000 0.442 448 S N 0.392 116.124 115.700 0.053 0.000 2.423 448 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 448 S C 1.951 176.570 174.600 0.032 0.000 1.014 448 S CA 1.146 59.378 58.200 0.053 0.000 0.965 448 S CB -0.054 63.184 63.200 0.063 0.000 0.785 448 S HN 0.296 nan 8.310 nan 0.000 0.495 449 S N 1.517 117.234 115.700 0.029 0.000 2.357 449 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 449 S C 1.900 176.457 174.600 -0.072 0.000 1.031 449 S CA 0.908 59.115 58.200 0.013 0.000 0.982 449 S CB -0.316 62.913 63.200 0.048 0.000 0.853 449 S HN 0.439 nan 8.310 nan 0.000 0.458 450 M N 1.032 120.509 119.600 -0.205 0.000 2.279 450 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 450 M C 2.288 178.313 176.300 -0.457 0.000 1.062 450 M CA 1.330 56.364 55.300 -0.443 0.000 1.099 450 M CB -0.336 31.719 32.600 -0.909 0.000 1.394 450 M HN 0.322 nan 8.290 nan 0.000 0.426 451 K N 0.627 120.857 120.400 -0.283 0.000 2.103 451 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 451 K C 1.750 178.385 176.600 0.059 0.000 1.048 451 K CA 1.195 57.495 56.287 0.021 0.000 0.930 451 K CB 0.190 32.766 32.500 0.126 0.000 0.716 451 K HN 0.116 nan 8.250 nan 0.000 0.444 452 K N 0.192 120.605 120.400 0.022 0.000 2.314 452 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 452 K C 1.762 178.386 176.600 0.041 0.000 1.045 452 K CA 0.555 56.867 56.287 0.042 0.000 0.988 452 K CB 0.371 32.892 32.500 0.034 0.000 0.783 452 K HN 0.252 nan 8.250 nan 0.000 0.484 453 L N -0.909 120.329 121.223 0.026 0.000 2.590 453 L HA 0.089 4.429 4.340 -0.000 0.000 0.227 453 L C 1.894 178.809 176.870 0.075 0.000 1.099 453 L CA -0.024 54.836 54.840 0.033 0.000 0.872 453 L CB -0.196 41.870 42.059 0.012 0.000 1.088 453 L HN -0.039 nan 8.230 nan 0.000 0.479 454 Y N 1.818 122.088 120.300 -0.050 0.000 2.256 454 Y HA -0.293 4.257 4.550 0.000 0.000 0.288 454 Y C 2.809 178.738 175.900 0.048 0.000 1.155 454 Y CA 1.300 59.404 58.100 0.006 0.000 1.203 454 Y CB -0.230 38.278 38.460 0.080 0.000 0.980 454 Y HN 0.281 nan 8.280 nan 0.000 0.530 455 S N -0.862 114.839 115.700 0.002 0.000 2.507 455 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 455 S C 1.489 176.026 174.600 -0.104 0.000 0.988 455 S CA 1.148 59.302 58.200 -0.076 0.000 0.944 455 S CB -0.485 62.716 63.200 0.002 0.000 0.762 455 S HN 0.667 nan 8.310 nan 0.000 0.526 456 Q N 0.646 120.398 119.800 -0.080 0.000 2.444 456 Q HA 0.225 4.565 4.340 -0.000 0.000 0.206 456 Q C -0.483 175.461 176.000 -0.094 0.000 0.948 456 Q CA 0.044 55.807 55.803 -0.067 0.000 0.946 456 Q CB 0.237 28.953 28.738 -0.036 0.000 1.027 456 Q HN 0.406 nan 8.270 nan 0.000 0.513 457 V N 1.759 121.567 119.914 -0.176 0.000 2.368 457 V HA 0.066 4.186 4.120 -0.000 0.000 0.266 457 V C 0.978 176.996 176.094 -0.126 0.000 1.045 457 V CA 0.479 62.686 62.300 -0.155 0.000 0.899 457 V CB 0.950 32.648 31.823 -0.208 0.000 1.006 457 V HN 0.340 nan 8.190 nan 0.000 0.470 458 T N -0.547 113.973 114.554 -0.057 0.000 2.986 458 T HA 0.291 4.641 4.350 -0.000 0.000 0.264 458 T C 0.065 174.784 174.700 0.032 0.000 0.964 458 T CA 0.299 62.387 62.100 -0.019 0.000 0.895 458 T CB 0.326 69.178 68.868 -0.028 0.000 1.163 458 T HN 0.691 nan 8.240 nan 0.000 0.517 459 D N -0.914 119.483 120.400 -0.006 0.000 2.779 459 D HA 0.463 5.103 4.640 -0.000 0.000 0.331 459 D C 1.299 177.293 176.300 -0.509 0.000 1.331 459 D CA -0.277 53.691 54.000 -0.054 0.000 0.866 459 D CB 0.261 41.020 40.800 -0.068 0.000 1.409 459 D HN -0.042 nan 8.370 nan 0.000 0.486 460 G N -0.709 107.516 108.800 -0.959 0.000 2.442 460 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 460 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 460 G C 1.005 175.569 174.900 -0.560 0.000 1.141 460 G CA 1.294 45.563 45.100 -1.385 0.000 0.763 460 G HN 0.581 nan 8.290 nan 0.000 0.554 461 D N 0.269 120.479 120.400 -0.317 0.000 2.149 461 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 461 D C 2.855 179.070 176.300 -0.142 0.000 0.972 461 D CA 1.425 55.315 54.000 -0.183 0.000 0.835 461 D CB 0.052 40.776 40.800 -0.126 0.000 0.966 461 D HN 0.372 nan 8.370 nan 0.000 0.476 462 S N -0.976 114.642 115.700 -0.137 0.000 2.406 462 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 462 S C 2.246 176.807 174.600 -0.066 0.000 1.020 462 S CA 0.817 58.965 58.200 -0.086 0.000 0.965 462 S CB -0.728 62.428 63.200 -0.073 0.000 0.798 462 S HN 0.274 nan 8.310 nan 0.000 0.488 463 G N 2.232 110.969 108.800 -0.104 0.000 2.421 463 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 463 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 463 G C 1.356 176.264 174.900 0.014 0.000 1.171 463 G CA 1.036 46.133 45.100 -0.005 0.000 0.775 463 G HN 0.464 nan 8.290 nan 0.000 0.543 464 L N 0.653 121.844 121.223 -0.052 0.000 2.046 464 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 464 L C 2.700 179.566 176.870 -0.007 0.000 1.077 464 L CA 2.129 56.958 54.840 -0.018 0.000 0.747 464 L CB -0.549 41.479 42.059 -0.051 0.000 0.896 464 L HN 0.247 nan 8.230 nan 0.000 0.432 465 R N -1.021 119.463 120.500 -0.028 0.000 2.081 465 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 465 R C 2.026 178.327 176.300 0.001 0.000 1.131 465 R CA 1.827 57.913 56.100 -0.023 0.000 0.960 465 R CB -0.276 30.000 30.300 -0.039 0.000 0.856 465 R HN 0.361 nan 8.270 nan 0.000 0.436 466 V N 1.074 120.998 119.914 0.016 0.000 2.515 466 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 466 V C 2.467 178.588 176.094 0.045 0.000 1.058 466 V CA 1.737 64.056 62.300 0.033 0.000 1.064 466 V CB -0.476 31.383 31.823 0.060 0.000 0.675 466 V HN 0.516 nan 8.190 nan 0.000 0.461 467 A N -0.209 122.646 122.820 0.060 0.000 1.898 467 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 467 A C 2.356 179.983 177.584 0.073 0.000 1.181 467 A CA 1.924 54.005 52.037 0.072 0.000 0.620 467 A CB -0.552 18.500 19.000 0.087 0.000 0.819 467 A HN 0.339 nan 8.150 nan 0.000 0.442 468 V N -0.103 119.849 119.914 0.063 0.000 2.427 468 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 468 V C 2.453 178.610 176.094 0.105 0.000 1.051 468 V CA 2.168 64.516 62.300 0.080 0.000 1.048 468 V CB -0.639 31.215 31.823 0.053 0.000 0.666 468 V HN 0.762 nan 8.190 nan 0.000 0.456 469 E N 0.248 120.490 120.200 0.070 0.000 2.150 469 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 469 E C 2.222 178.901 176.600 0.132 0.000 0.985 469 E CA 1.112 57.564 56.400 0.086 0.000 0.814 469 E CB -0.171 29.545 29.700 0.026 0.000 0.752 469 E HN 0.574 nan 8.360 nan 0.000 0.466 470 A N 0.905 123.779 122.820 0.089 0.000 1.898 470 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 470 A C 2.148 179.796 177.584 0.107 0.000 1.181 470 A CA 0.970 53.055 52.037 0.079 0.000 0.620 470 A CB -0.600 18.423 19.000 0.039 0.000 0.819 470 A HN 0.300 nan 8.150 nan 0.000 0.442 471 L N -2.196 119.095 121.223 0.113 0.000 2.083 471 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 471 L C 2.575 179.507 176.870 0.103 0.000 1.083 471 L CA 1.677 56.580 54.840 0.105 0.000 0.752 471 L CB -0.572 41.551 42.059 0.106 0.000 0.899 471 L HN 0.604 nan 8.230 nan 0.000 0.433 472 Y N 0.960 121.281 120.300 0.034 0.000 2.200 472 Y HA -0.270 4.281 4.550 0.000 0.000 0.290 472 Y C 2.371 178.273 175.900 0.005 0.000 1.137 472 Y CA 1.677 59.790 58.100 0.022 0.000 1.163 472 Y CB -0.067 38.408 38.460 0.025 0.000 0.988 472 Y HN 0.198 nan 8.280 nan 0.000 0.518 473 D N -0.098 120.390 120.400 0.146 0.000 2.178 473 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 473 D C 2.210 178.485 176.300 -0.041 0.000 0.974 473 D CA 1.223 55.255 54.000 0.053 0.000 0.841 473 D CB -0.313 40.554 40.800 0.113 0.000 0.953 473 D HN 0.494 nan 8.370 nan 0.000 0.478 474 A N 1.256 124.087 122.820 0.018 0.000 1.877 474 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 474 A C 2.346 179.871 177.584 -0.099 0.000 1.186 474 A CA 2.070 54.133 52.037 0.043 0.000 0.620 474 A CB -0.648 18.413 19.000 0.102 0.000 0.822 474 A HN 0.229 nan 8.150 nan 0.000 0.443 475 A N -0.390 122.346 122.820 -0.139 0.000 1.972 475 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 475 A C 1.825 179.241 177.584 -0.281 0.000 1.169 475 A CA 2.062 53.980 52.037 -0.197 0.000 0.635 475 A CB -0.620 18.247 19.000 -0.221 0.000 0.810 475 A HN 0.477 nan 8.150 nan 0.000 0.446 476 D N -0.412 119.771 120.400 -0.361 0.000 2.178 476 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 476 D C 0.944 177.050 176.300 -0.323 0.000 0.980 476 D CA 1.341 55.137 54.000 -0.340 0.000 0.842 476 D CB -0.016 40.603 40.800 -0.302 0.000 0.948 476 D HN 0.411 nan 8.370 nan 0.000 0.472 477 D N -1.016 119.107 120.400 -0.463 0.000 2.454 477 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 477 D C -0.352 175.584 176.300 -0.607 0.000 1.088 477 D CA 0.076 53.638 54.000 -0.730 0.000 0.855 477 D CB 0.515 40.386 40.800 -1.548 0.000 1.025 477 D HN 0.151 nan 8.370 nan 0.000 0.502 478 D N 0.170 120.360 120.400 -0.350 0.000 2.453 478 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 478 D C 1.232 177.488 176.300 -0.073 0.000 1.088 478 D CA -0.353 53.590 54.000 -0.096 0.000 0.854 478 D CB 1.290 42.136 40.800 0.077 0.000 1.076 478 D HN -0.187 nan 8.370 nan 0.000 0.533 479 S N 2.516 118.182 115.700 -0.058 0.000 2.465 479 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 479 S C 1.730 176.314 174.600 -0.027 0.000 1.000 479 S CA 0.777 58.948 58.200 -0.049 0.000 0.964 479 S CB -0.155 63.023 63.200 -0.036 0.000 0.763 479 S HN 0.434 nan 8.310 nan 0.000 0.512 480 A N 0.529 123.346 122.820 -0.005 0.000 2.251 480 A HA 0.338 4.658 4.320 -0.000 0.000 0.209 480 A C 0.914 178.500 177.584 0.004 0.000 1.187 480 A CA 0.253 52.293 52.037 0.004 0.000 0.823 480 A CB -0.205 18.809 19.000 0.022 0.000 0.846 480 A HN 0.446 nan 8.150 nan 0.000 0.486 481 T N 0.509 115.059 114.554 -0.007 0.000 2.794 481 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 481 T C 0.356 175.035 174.700 -0.036 0.000 0.987 481 T CA -0.022 62.073 62.100 -0.007 0.000 0.993 481 T CB 1.507 70.380 68.868 0.008 0.000 0.939 481 T HN 0.315 nan 8.240 nan 0.000 0.449 482 G N 1.785 110.568 108.800 -0.028 0.000 2.370 482 G HA2 0.524 4.484 3.960 -0.000 0.000 0.272 482 G HA3 0.524 4.484 3.960 -0.000 0.000 0.272 482 G C 0.485 175.353 174.900 -0.054 0.000 1.208 482 G CA -0.549 44.523 45.100 -0.046 0.000 0.856 482 G HN 0.855 nan 8.290 nan 0.000 0.500 483 G N 1.804 110.553 108.800 -0.086 0.000 2.557 483 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 483 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 483 G C -2.435 172.443 174.900 -0.036 0.000 1.237 483 G CA -1.103 43.946 45.100 -0.086 0.000 0.978 483 G HN 0.523 nan 8.290 nan 0.000 0.498 484 P HA 0.121 nan 4.420 nan 0.000 0.264 484 P C -0.835 176.366 177.300 -0.165 0.000 1.193 484 P CA 0.083 63.178 63.100 -0.009 0.000 0.763 484 P CB 0.788 32.650 31.700 0.271 0.000 0.810 485 D N 3.503 123.662 120.400 -0.402 0.000 2.473 485 D HA 0.095 4.735 4.640 -0.000 0.000 0.226 485 D C 0.674 176.760 176.300 -0.358 0.000 1.089 485 D CA -0.351 53.473 54.000 -0.293 0.000 0.883 485 D CB 0.470 41.126 40.800 -0.240 0.000 1.029 485 D HN -0.023 nan 8.370 nan 0.000 0.517 486 L N 3.655 124.778 121.223 -0.167 0.000 2.201 486 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 486 L C 2.351 179.199 176.870 -0.037 0.000 1.105 486 L CA 0.861 55.672 54.840 -0.048 0.000 0.775 486 L CB -0.492 41.598 42.059 0.051 0.000 0.913 486 L HN 0.342 nan 8.230 nan 0.000 0.440 487 V N -0.678 119.203 119.914 -0.054 0.000 2.307 487 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 487 V C 2.406 178.474 176.094 -0.044 0.000 1.045 487 V CA 1.567 63.846 62.300 -0.035 0.000 1.024 487 V CB -0.448 31.355 31.823 -0.033 0.000 0.651 487 V HN 0.400 nan 8.190 nan 0.000 0.449 488 R N -0.126 120.325 120.500 -0.082 0.000 2.300 488 R HA 0.245 4.585 4.340 -0.000 0.000 0.199 488 R C 1.431 177.681 176.300 -0.083 0.000 0.920 488 R CA 0.636 56.691 56.100 -0.075 0.000 1.046 488 R CB 0.178 30.427 30.300 -0.085 0.000 0.984 488 R HN 0.574 nan 8.270 nan 0.000 0.493 489 G N 2.073 110.789 108.800 -0.139 0.000 2.256 489 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.272 489 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.272 489 G C -0.099 174.668 174.900 -0.221 0.000 1.076 489 G CA -0.071 44.979 45.100 -0.082 0.000 0.882 489 G HN 0.232 nan 8.290 nan 0.000 0.497 490 I N -0.508 119.733 120.570 -0.548 0.000 2.433 490 I HA 0.728 4.898 4.170 -0.000 0.000 0.292 490 I C -0.004 175.704 176.117 -0.681 0.000 1.001 490 I CA -1.006 60.069 61.300 -0.376 0.000 1.119 490 I CB 1.271 39.147 38.000 -0.206 0.000 1.289 490 I HN 0.010 nan 8.210 nan 0.000 0.438 491 F N 5.057 125.013 119.950 0.009 0.000 2.640 491 F HA 0.584 5.111 4.527 0.000 0.000 0.324 491 F C -2.315 173.492 175.800 0.013 0.000 1.077 491 F CA -2.430 55.580 58.000 0.017 0.000 0.965 491 F CB 0.893 39.904 39.000 0.017 0.000 1.351 491 F HN 0.175 nan 8.300 nan 0.000 0.487 492 P HA 0.111 nan 4.420 nan 0.000 0.268 492 P C -0.501 176.864 177.300 0.108 0.000 1.208 492 P CA -0.074 63.101 63.100 0.125 0.000 0.777 492 P CB 0.411 32.186 31.700 0.125 0.000 0.875 493 T N -1.152 113.438 114.554 0.060 0.000 2.944 493 T HA 0.824 5.174 4.350 -0.000 0.000 0.284 493 T C -0.559 174.164 174.700 0.037 0.000 1.010 493 T CA -0.777 61.346 62.100 0.037 0.000 1.025 493 T CB 1.477 70.343 68.868 -0.004 0.000 1.079 493 T HN 0.471 nan 8.240 nan 0.000 0.516 494 A N 0.663 123.502 122.820 0.031 0.000 2.604 494 A HA 0.696 5.016 4.320 -0.000 0.000 0.295 494 A C -1.310 176.298 177.584 0.040 0.000 1.067 494 A CA -0.798 51.265 52.037 0.043 0.000 0.683 494 A CB 1.662 20.690 19.000 0.046 0.000 1.281 494 A HN 0.902 nan 8.150 nan 0.000 0.407 495 V N 2.182 122.133 119.914 0.061 0.000 2.656 495 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 495 V C -0.552 175.597 176.094 0.092 0.000 1.051 495 V CA -0.325 62.015 62.300 0.066 0.000 0.893 495 V CB 1.736 33.605 31.823 0.077 0.000 0.999 495 V HN 0.748 nan 8.190 nan 0.000 0.426 496 I N 5.197 125.818 120.570 0.085 0.000 2.474 496 I HA 0.576 4.746 4.170 -0.000 0.000 0.294 496 I C -0.914 175.269 176.117 0.111 0.000 1.005 496 I CA -0.598 60.780 61.300 0.131 0.000 1.113 496 I CB 2.055 40.121 38.000 0.109 0.000 1.289 496 I HN 0.420 nan 8.210 nan 0.000 0.436 497 I N 4.976 125.635 120.570 0.147 0.000 2.499 497 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 497 I C -1.236 174.905 176.117 0.041 0.000 1.048 497 I CA -0.533 60.818 61.300 0.085 0.000 1.062 497 I CB 1.906 39.989 38.000 0.138 0.000 1.238 497 I HN 0.565 nan 8.210 nan 0.000 0.426 498 D N 4.604 124.927 120.400 -0.128 0.000 2.867 498 D HA 0.455 5.095 4.640 -0.000 0.000 0.308 498 D C 0.852 176.624 176.300 -0.880 0.000 1.202 498 D CA -0.440 53.304 54.000 -0.426 0.000 1.035 498 D CB 0.772 41.497 40.800 -0.125 0.000 1.427 498 D HN 0.364 nan 8.370 nan 0.000 0.570 499 A N -0.525 121.720 122.820 -0.958 0.000 2.032 499 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 499 A C 1.211 178.729 177.584 -0.111 0.000 1.165 499 A CA 1.813 53.486 52.037 -0.606 0.000 0.645 499 A CB -0.817 18.053 19.000 -0.217 0.000 0.807 499 A HN 0.526 nan 8.150 nan 0.000 0.453 500 D N -0.710 119.621 120.400 -0.114 0.000 2.336 500 D HA 0.359 4.999 4.640 -0.000 0.000 0.229 500 D C 1.068 177.290 176.300 -0.131 0.000 1.061 500 D CA 1.238 55.207 54.000 -0.051 0.000 0.875 500 D CB -0.013 40.756 40.800 -0.051 0.000 0.904 500 D HN 0.647 nan 8.370 nan 0.000 0.525 501 G N 0.346 109.009 108.800 -0.229 0.000 2.592 501 G HA2 0.117 4.077 3.960 -0.000 0.000 0.684 501 G HA3 0.117 4.077 3.960 -0.000 0.000 0.684 501 G C -0.684 174.055 174.900 -0.269 0.000 1.291 501 G CA -0.524 44.251 45.100 -0.542 0.000 0.891 501 G HN 0.340 nan 8.290 nan 0.000 0.544 502 A N -0.690 121.977 122.820 -0.254 0.000 2.320 502 A HA 0.875 5.195 4.320 -0.000 0.000 0.287 502 A C 0.586 178.132 177.584 -0.063 0.000 1.181 502 A CA 0.382 52.364 52.037 -0.092 0.000 0.831 502 A CB 0.673 19.645 19.000 -0.046 0.000 1.102 502 A HN 2.395 nan 8.150 nan 0.000 0.513 503 V N 0.382 120.283 119.914 -0.022 0.000 2.760 503 V HA 0.493 4.613 4.120 -0.000 0.000 0.309 503 V C -0.833 175.264 176.094 0.005 0.000 1.077 503 V CA -1.154 61.137 62.300 -0.015 0.000 0.910 503 V CB 1.880 33.691 31.823 -0.021 0.000 1.008 503 V HN 0.747 nan 8.190 nan 0.000 0.424 504 D N 2.722 123.125 120.400 0.004 0.000 2.424 504 D HA 0.280 4.920 4.640 -0.000 0.000 0.244 504 D C 0.101 176.403 176.300 0.004 0.000 1.134 504 D CA 0.298 54.302 54.000 0.007 0.000 0.881 504 D CB 2.059 42.861 40.800 0.003 0.000 1.191 504 D HN 0.541 nan 8.370 nan 0.000 0.445 505 V N 5.156 125.074 119.914 0.007 0.000 2.530 505 V HA 0.142 4.262 4.120 -0.000 0.000 0.282 505 V C -1.659 174.430 176.094 -0.008 0.000 1.048 505 V CA -1.233 61.066 62.300 -0.002 0.000 0.997 505 V CB 0.981 32.803 31.823 -0.000 0.000 0.987 505 V HN 0.462 nan 8.190 nan 0.000 0.477 506 P HA 0.069 nan 4.420 nan 0.000 0.268 506 P C 0.682 177.966 177.300 -0.027 0.000 1.204 506 P CA -0.037 63.052 63.100 -0.018 0.000 0.768 506 P CB 0.932 32.618 31.700 -0.024 0.000 0.842 507 E N 2.391 122.585 120.200 -0.011 0.000 2.130 507 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 507 E C 1.622 178.170 176.600 -0.087 0.000 0.998 507 E CA 1.962 58.358 56.400 -0.007 0.000 0.806 507 E CB -0.057 29.672 29.700 0.048 0.000 0.738 507 E HN 0.550 nan 8.360 nan 0.000 0.459 508 S N 0.134 115.787 115.700 -0.077 0.000 2.419 508 S HA -0.169 4.300 4.470 -0.000 0.000 0.233 508 S C 1.946 176.455 174.600 -0.151 0.000 1.016 508 S CA 1.080 59.210 58.200 -0.117 0.000 0.974 508 S CB -0.170 62.988 63.200 -0.070 0.000 0.786 508 S HN 0.122 nan 8.310 nan 0.000 0.492 509 R N 1.507 121.937 120.500 -0.117 0.000 2.075 509 R HA 0.295 4.635 4.340 -0.000 0.000 0.226 509 R C 1.964 178.170 176.300 -0.156 0.000 1.114 509 R CA 1.393 57.423 56.100 -0.115 0.000 0.972 509 R CB -1.063 29.190 30.300 -0.078 0.000 0.869 509 R HN 0.554 nan 8.270 nan 0.000 0.437 510 I N 0.593 121.066 120.570 -0.162 0.000 2.315 510 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 510 I C 2.282 178.154 176.117 -0.407 0.000 1.117 510 I CA 1.293 62.486 61.300 -0.177 0.000 1.404 510 I CB -0.382 37.577 38.000 -0.068 0.000 1.071 510 I HN 0.251 nan 8.210 nan 0.000 0.419 511 A N 0.371 122.757 122.820 -0.722 0.000 1.908 511 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 511 A C 2.350 179.549 177.584 -0.642 0.000 1.181 511 A CA 2.136 53.343 52.037 -1.384 0.000 0.627 511 A CB -0.699 17.650 19.000 -1.085 0.000 0.818 511 A HN 0.534 nan 8.150 nan 0.000 0.445 512 E N -0.139 119.844 120.200 -0.361 0.000 2.077 512 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 512 E C 1.951 178.453 176.600 -0.163 0.000 0.989 512 E CA 1.164 57.441 56.400 -0.205 0.000 0.800 512 E CB -0.235 29.377 29.700 -0.147 0.000 0.746 512 E HN 0.624 nan 8.360 nan 0.000 0.452 513 L N 0.525 121.651 121.223 -0.160 0.000 2.017 513 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 513 L C 2.758 179.569 176.870 -0.099 0.000 1.073 513 L CA 1.122 55.895 54.840 -0.111 0.000 0.745 513 L CB -0.531 41.477 42.059 -0.086 0.000 0.894 513 L HN 0.228 nan 8.230 nan 0.000 0.432 514 A N 0.182 122.945 122.820 -0.096 0.000 1.877 514 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 514 A C 2.395 179.976 177.584 -0.005 0.000 1.186 514 A CA 1.527 53.569 52.037 0.010 0.000 0.620 514 A CB -0.521 18.609 19.000 0.216 0.000 0.822 514 A HN 0.311 nan 8.150 nan 0.000 0.443 515 R N -0.557 119.930 120.500 -0.022 0.000 2.105 515 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 515 R C 2.443 178.715 176.300 -0.047 0.000 1.135 515 R CA 1.222 57.322 56.100 0.000 0.000 0.967 515 R CB -0.514 29.781 30.300 -0.009 0.000 0.861 515 R HN 0.536 nan 8.270 nan 0.000 0.442 516 A N 1.326 124.101 122.820 -0.075 0.000 1.898 516 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 516 A C 2.170 179.687 177.584 -0.111 0.000 1.181 516 A CA 1.109 53.098 52.037 -0.080 0.000 0.620 516 A CB -0.415 18.538 19.000 -0.079 0.000 0.819 516 A HN 0.156 nan 8.150 nan 0.000 0.442 517 I N -0.237 120.238 120.570 -0.159 0.000 2.163 517 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 517 I C 2.332 178.258 176.117 -0.318 0.000 1.085 517 I CA 1.439 62.578 61.300 -0.268 0.000 1.347 517 I CB -0.316 37.445 38.000 -0.399 0.000 1.044 517 I HN 0.319 nan 8.210 nan 0.000 0.408 518 I N 0.439 120.846 120.570 -0.273 0.000 2.127 518 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 518 I C 2.494 178.567 176.117 -0.073 0.000 1.075 518 I CA 1.655 62.864 61.300 -0.152 0.000 1.334 518 I CB -0.447 37.548 38.000 -0.009 0.000 1.040 518 I HN 0.250 nan 8.210 nan 0.000 0.405 519 E N 0.162 120.328 120.200 -0.056 0.000 2.085 519 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 519 E C 2.270 178.845 176.600 -0.042 0.000 0.994 519 E CA 1.698 58.077 56.400 -0.035 0.000 0.801 519 E CB -0.169 29.513 29.700 -0.031 0.000 0.743 519 E HN 0.370 nan 8.360 nan 0.000 0.453 520 S N 0.486 116.147 115.700 -0.065 0.000 2.370 520 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 520 S C 1.870 176.442 174.600 -0.047 0.000 1.033 520 S CA 1.185 59.350 58.200 -0.058 0.000 1.011 520 S CB -0.044 63.112 63.200 -0.074 0.000 0.852 520 S HN 0.156 nan 8.310 nan 0.000 0.457 521 R N 0.380 120.845 120.500 -0.059 0.000 2.240 521 R HA 0.216 4.556 4.340 -0.000 0.000 0.203 521 R C 2.215 178.514 176.300 -0.002 0.000 1.011 521 R CA 0.840 56.925 56.100 -0.026 0.000 1.007 521 R CB -0.272 30.015 30.300 -0.021 0.000 0.911 521 R HN 0.320 nan 8.270 nan 0.000 0.468 522 S N 0.128 115.825 115.700 -0.006 0.000 2.537 522 S HA 0.015 4.485 4.470 -0.000 0.000 0.240 522 S C 0.756 175.357 174.600 0.003 0.000 0.981 522 S CA 0.808 59.012 58.200 0.006 0.000 0.948 522 S CB 0.292 63.495 63.200 0.005 0.000 0.759 522 S HN 0.553 nan 8.310 nan 0.000 0.531 523 G N 0.000 108.798 108.800 -0.003 0.000 5.446 523 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 523 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 523 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925