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_Z 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 0.037 0.000 1.349 301 T CB 0.000 68.889 68.868 0.035 0.000 0.612 302 T N 2.690 117.278 114.554 0.057 0.000 3.071 302 T HA 0.657 5.006 4.350 -0.002 0.000 0.311 302 T C -0.982 173.762 174.700 0.074 0.000 1.042 302 T CA -0.526 61.618 62.100 0.072 0.000 1.028 302 T CB 0.811 69.730 68.868 0.084 0.000 1.068 302 T HN 0.493 nan 8.240 nan 0.000 0.451 303 I N 3.231 123.852 120.570 0.084 0.000 2.498 303 I HA 0.645 4.813 4.170 -0.002 0.000 0.290 303 I C -0.228 175.953 176.117 0.106 0.000 1.032 303 I CA -1.279 60.076 61.300 0.092 0.000 1.073 303 I CB 2.006 40.064 38.000 0.096 0.000 1.251 303 I HN 0.440 nan 8.210 nan 0.000 0.426 304 V N 2.617 122.597 119.914 0.111 0.000 2.960 304 V HA 1.027 5.145 4.120 -0.002 0.000 0.315 304 V C -0.421 175.756 176.094 0.139 0.000 1.087 304 V CA -0.546 61.829 62.300 0.125 0.000 0.982 304 V CB 1.767 33.660 31.823 0.116 0.000 1.039 304 V HN 0.830 nan 8.190 nan 0.000 0.437 305 A N 3.718 126.632 122.820 0.157 0.000 2.486 305 A HA 0.971 5.290 4.320 -0.002 0.000 0.300 305 A C -1.049 176.651 177.584 0.193 0.000 1.048 305 A CA -0.554 51.584 52.037 0.169 0.000 0.696 305 A CB 1.674 20.772 19.000 0.164 0.000 1.278 305 A HN 2.164 nan 8.150 nan 0.000 0.405 306 L N -1.302 120.051 121.223 0.217 0.000 2.409 306 L HA 0.842 5.181 4.340 -0.002 0.000 0.255 306 L C -0.806 176.233 176.870 0.283 0.000 1.027 306 L CA -0.823 54.177 54.840 0.266 0.000 0.834 306 L CB 1.600 43.864 42.059 0.342 0.000 1.426 306 L HN 0.480 nan 8.230 nan 0.000 0.411 307 K N 0.954 121.548 120.400 0.323 0.000 2.244 307 K HA 0.622 4.941 4.320 -0.002 0.000 0.260 307 K C -1.637 175.156 176.600 0.322 0.000 0.951 307 K CA -0.554 55.877 56.287 0.241 0.000 0.826 307 K CB 1.679 34.270 32.500 0.152 0.000 1.108 307 K HN 0.707 nan 8.250 nan 0.000 0.433 308 Y N 0.107 120.502 120.300 0.159 0.000 2.562 308 Y HA 0.602 5.150 4.550 -0.002 0.000 0.343 308 Y C -2.881 173.069 175.900 0.084 0.000 1.025 308 Y CA -3.717 54.441 58.100 0.097 0.000 1.082 308 Y CB 0.551 39.055 38.460 0.074 0.000 1.264 308 Y HN 0.394 nan 8.280 nan 0.000 0.478 309 P HA 0.166 nan 4.420 nan 0.000 0.262 309 P C 0.693 177.968 177.300 -0.042 0.000 1.199 309 P CA 2.025 65.151 63.100 0.043 0.000 0.763 309 P CB 0.640 32.404 31.700 0.106 0.000 0.790 310 G N 1.967 110.706 108.800 -0.101 0.000 2.184 310 G HA2 -0.033 3.925 3.960 -0.002 0.000 0.264 310 G HA3 -0.033 3.925 3.960 -0.002 0.000 0.264 310 G C 0.384 175.187 174.900 -0.163 0.000 0.975 310 G CA -0.158 44.927 45.100 -0.026 0.000 0.642 310 G HN 0.975 nan 8.290 nan 0.000 0.536 311 G N -2.220 106.131 108.800 -0.747 0.000 2.550 311 G HA2 0.774 4.733 3.960 -0.002 0.000 0.293 311 G HA3 0.774 4.733 3.960 -0.002 0.000 0.293 311 G C -0.904 173.559 174.900 -0.729 0.000 1.402 311 G CA 0.501 45.126 45.100 -0.792 0.000 0.784 311 G HN 1.652 nan 8.290 nan 0.000 0.482 312 V N -2.421 117.453 119.914 -0.066 0.000 2.823 312 V HA 0.890 5.009 4.120 -0.002 0.000 0.312 312 V C -0.556 175.740 176.094 0.336 0.000 1.072 312 V CA -1.182 61.218 62.300 0.165 0.000 0.937 312 V CB 1.267 33.172 31.823 0.138 0.000 1.013 312 V HN 1.303 nan 8.190 nan 0.000 0.430 313 V N 5.365 125.472 119.914 0.322 0.000 2.656 313 V HA 0.771 4.889 4.120 -0.002 0.000 0.307 313 V C -0.615 175.592 176.094 0.189 0.000 1.051 313 V CA -0.599 61.846 62.300 0.242 0.000 0.893 313 V CB 1.777 33.723 31.823 0.204 0.000 0.999 313 V HN 1.116 nan 8.190 nan 0.000 0.426 314 M N 6.501 126.194 119.600 0.155 0.000 2.326 314 M HA 0.875 5.354 4.480 -0.002 0.000 0.306 314 M C -1.008 175.358 176.300 0.110 0.000 1.054 314 M CA -0.398 54.985 55.300 0.140 0.000 0.922 314 M CB 1.821 34.509 32.600 0.147 0.000 1.632 314 M HN 0.882 nan 8.290 nan 0.000 0.436 315 A N 3.021 125.903 122.820 0.102 0.000 2.475 315 A HA 0.952 5.271 4.320 -0.002 0.000 0.301 315 A C -0.853 176.778 177.584 0.078 0.000 1.059 315 A CA -0.475 51.611 52.037 0.082 0.000 0.710 315 A CB 1.854 20.904 19.000 0.083 0.000 1.288 315 A HN 0.953 nan 8.150 nan 0.000 0.408 316 G N 0.695 109.531 108.800 0.060 0.000 2.619 316 G HA2 0.598 4.557 3.960 -0.002 0.000 0.296 316 G HA3 0.598 4.557 3.960 -0.002 0.000 0.296 316 G C -0.923 174.005 174.900 0.046 0.000 1.334 316 G CA -0.286 44.846 45.100 0.053 0.000 0.934 316 G HN 0.878 nan 8.290 nan 0.000 0.476 317 D N -0.698 119.728 120.400 0.042 0.000 2.414 317 D HA 0.223 4.861 4.640 -0.002 0.000 0.259 317 D C 0.211 176.519 176.300 0.013 0.000 1.269 317 D CA -0.523 53.496 54.000 0.032 0.000 1.028 317 D CB 1.217 42.033 40.800 0.026 0.000 1.093 317 D HN 0.240 nan 8.370 nan 0.000 0.545 318 R N -0.911 119.589 120.500 -0.000 0.000 2.476 318 R HA 0.161 4.500 4.340 -0.002 0.000 0.276 318 R C 0.716 177.007 176.300 -0.015 0.000 0.941 318 R CA -0.458 55.635 56.100 -0.011 0.000 1.088 318 R CB -0.114 30.173 30.300 -0.021 0.000 1.216 318 R HN 0.467 nan 8.270 nan 0.000 0.533 319 R N 1.097 121.590 120.500 -0.013 0.000 2.582 319 R HA 0.253 4.592 4.340 -0.002 0.000 0.271 319 R C -0.550 175.746 176.300 -0.006 0.000 1.078 319 R CA 0.152 56.243 56.100 -0.014 0.000 1.127 319 R CB 0.856 31.145 30.300 -0.017 0.000 1.038 319 R HN -0.033 nan 8.270 nan 0.000 0.500 320 S N 1.454 117.149 115.700 -0.008 0.000 2.547 320 S HA 0.500 4.969 4.470 -0.002 0.000 0.281 320 S C -1.280 173.316 174.600 -0.007 0.000 1.118 320 S CA -0.556 57.641 58.200 -0.005 0.000 0.947 320 S CB 1.558 64.756 63.200 -0.004 0.000 1.053 320 S HN 0.741 nan 8.310 nan 0.000 0.482 321 T N 1.489 116.040 114.554 -0.005 0.000 2.906 321 T HA 0.667 5.015 4.350 -0.002 0.000 0.295 321 T C -0.983 173.714 174.700 -0.006 0.000 1.061 321 T CA -0.752 61.345 62.100 -0.006 0.000 1.000 321 T CB 1.795 70.660 68.868 -0.005 0.000 1.103 321 T HN 0.464 nan 8.240 nan 0.000 0.486 322 Q N 0.730 120.526 119.800 -0.007 0.000 2.932 322 Q HA 0.550 4.889 4.340 -0.002 0.000 0.248 322 Q C 0.595 176.591 176.000 -0.006 0.000 0.982 322 Q CA 0.702 56.501 55.803 -0.007 0.000 0.730 322 Q CB 0.076 28.810 28.738 -0.007 0.000 1.249 322 Q HN 1.480 nan 8.270 nan 0.000 0.476 323 G N 2.709 111.506 108.800 -0.005 0.000 2.523 323 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.271 323 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.271 323 G C 0.663 175.560 174.900 -0.004 0.000 1.146 323 G CA 0.215 45.313 45.100 -0.004 0.000 0.961 323 G HN 0.586 nan 8.290 nan 0.000 0.549 324 N N 0.475 119.172 118.700 -0.005 0.000 2.424 324 N HA 0.206 4.945 4.740 -0.002 0.000 0.178 324 N C 1.017 176.522 175.510 -0.009 0.000 1.060 324 N CA 0.028 53.074 53.050 -0.007 0.000 0.901 324 N CB -0.039 38.444 38.487 -0.007 0.000 0.979 324 N HN 0.455 nan 8.380 nan 0.000 0.451 325 M N 1.354 120.949 119.600 -0.009 0.000 2.217 325 M HA 0.198 4.676 4.480 -0.002 0.000 0.354 325 M C -0.242 176.051 176.300 -0.011 0.000 1.225 325 M CA 0.059 55.353 55.300 -0.010 0.000 1.137 325 M CB 1.421 34.016 32.600 -0.009 0.000 1.576 325 M HN -0.061 nan 8.290 nan 0.000 0.461 326 I N 2.509 123.071 120.570 -0.014 0.000 2.379 326 I HA 0.015 4.184 4.170 -0.002 0.000 0.290 326 I C 0.976 177.085 176.117 -0.014 0.000 1.063 326 I CA 0.079 61.370 61.300 -0.015 0.000 1.351 326 I CB 0.935 38.923 38.000 -0.020 0.000 1.410 326 I HN 0.842 nan 8.210 nan 0.000 0.505 327 S N 3.380 119.073 115.700 -0.012 0.000 2.523 327 S HA 0.342 4.810 4.470 -0.002 0.000 0.217 327 S C 0.537 175.132 174.600 -0.009 0.000 0.996 327 S CA -0.229 57.965 58.200 -0.010 0.000 0.921 327 S CB 0.717 63.912 63.200 -0.008 0.000 0.829 327 S HN 0.714 nan 8.310 nan 0.000 0.495 328 G N 0.260 109.054 108.800 -0.012 0.000 2.733 328 G HA2 0.588 4.547 3.960 -0.002 0.000 0.297 328 G HA3 0.588 4.547 3.960 -0.002 0.000 0.297 328 G C -0.294 174.595 174.900 -0.018 0.000 1.422 328 G CA -0.904 44.189 45.100 -0.012 0.000 0.942 328 G HN 0.087 nan 8.290 nan 0.000 0.510 329 R N -0.020 120.467 120.500 -0.022 0.000 2.469 329 R HA 0.152 4.490 4.340 -0.002 0.000 0.250 329 R C 0.018 176.298 176.300 -0.034 0.000 0.909 329 R CA 0.285 56.365 56.100 -0.033 0.000 1.050 329 R CB 1.098 31.374 30.300 -0.039 0.000 1.256 329 R HN 0.599 nan 8.270 nan 0.000 0.550 330 D N 0.315 120.701 120.400 -0.023 0.000 2.740 330 D HA 0.055 4.694 4.640 -0.002 0.000 0.301 330 D C -0.021 176.271 176.300 -0.014 0.000 1.408 330 D CA -0.255 53.733 54.000 -0.019 0.000 0.808 330 D CB 0.113 40.904 40.800 -0.014 0.000 1.128 330 D HN -0.247 nan 8.370 nan 0.000 0.465 331 V N 1.002 120.908 119.914 -0.013 0.000 2.655 331 V HA 0.153 4.272 4.120 -0.002 0.000 0.300 331 V C 0.864 176.938 176.094 -0.033 0.000 1.044 331 V CA -0.121 62.172 62.300 -0.012 0.000 1.095 331 V CB 0.583 32.405 31.823 -0.002 0.000 0.952 331 V HN 0.082 nan 8.190 nan 0.000 0.485 332 R N 3.902 124.364 120.500 -0.063 0.000 2.215 332 R HA 0.352 4.690 4.340 -0.002 0.000 0.336 332 R C 0.434 176.587 176.300 -0.244 0.000 0.996 332 R CA -0.394 55.618 56.100 -0.146 0.000 0.847 332 R CB 1.044 31.238 30.300 -0.175 0.000 1.127 332 R HN 0.650 nan 8.270 nan 0.000 0.465 333 K N 1.066 121.356 120.400 -0.184 0.000 2.353 333 K HA 0.139 4.457 4.320 -0.002 0.000 0.195 333 K C 0.028 176.531 176.600 -0.162 0.000 1.031 333 K CA 0.201 56.411 56.287 -0.128 0.000 1.079 333 K CB 0.989 33.486 32.500 -0.005 0.000 0.857 333 K HN 0.188 nan 8.250 nan 0.000 0.535 334 V N 2.235 122.004 119.914 -0.243 0.000 2.370 334 V HA 0.280 4.399 4.120 -0.002 0.000 0.283 334 V C -0.937 175.023 176.094 -0.223 0.000 1.023 334 V CA -0.809 61.427 62.300 -0.107 0.000 0.857 334 V CB 0.291 32.107 31.823 -0.011 0.000 0.985 334 V HN 0.053 nan 8.190 nan 0.000 0.443 335 Y N 3.742 124.094 120.300 0.086 0.000 2.468 335 Y HA 0.592 5.141 4.550 -0.002 0.000 0.342 335 Y C 0.312 176.266 175.900 0.089 0.000 1.021 335 Y CA -0.939 57.211 58.100 0.082 0.000 1.079 335 Y CB 1.792 40.305 38.460 0.088 0.000 1.226 335 Y HN 0.434 nan 8.280 nan 0.000 0.460 336 I N 2.809 123.517 120.570 0.231 0.000 2.322 336 I HA 0.063 4.231 4.170 -0.002 0.000 0.292 336 I C 0.509 176.719 176.117 0.156 0.000 1.060 336 I CA 0.177 61.571 61.300 0.156 0.000 1.309 336 I CB 1.083 39.139 38.000 0.093 0.000 1.415 336 I HN 0.857 nan 8.210 nan 0.000 0.492 337 T N 3.819 118.465 114.554 0.153 0.000 2.851 337 T HA -0.029 4.319 4.350 -0.002 0.000 0.262 337 T C 0.243 174.958 174.700 0.025 0.000 1.043 337 T CA 0.802 62.958 62.100 0.093 0.000 1.140 337 T CB -0.116 68.820 68.868 0.115 0.000 0.872 337 T HN 0.806 nan 8.240 nan 0.000 0.446 338 D N -0.682 119.747 120.400 0.048 0.000 2.759 338 D HA 0.202 4.841 4.640 -0.002 0.000 0.321 338 D C -0.200 176.110 176.300 0.017 0.000 1.267 338 D CA -0.690 53.328 54.000 0.031 0.000 0.933 338 D CB 0.067 40.890 40.800 0.038 0.000 1.431 338 D HN -0.272 nan 8.370 nan 0.000 0.504 339 D N -1.270 119.113 120.400 -0.029 0.000 2.265 339 D HA -0.137 4.501 4.640 -0.002 0.000 0.208 339 D C 0.243 176.274 176.300 -0.448 0.000 0.977 339 D CA 1.444 55.301 54.000 -0.238 0.000 0.871 339 D CB 0.094 40.708 40.800 -0.310 0.000 0.925 339 D HN 0.366 nan 8.370 nan 0.000 0.485 340 Y N -0.499 119.865 120.300 0.107 0.000 2.707 340 Y HA 0.220 4.768 4.550 -0.002 0.000 0.249 340 Y C 0.035 176.049 175.900 0.190 0.000 1.166 340 Y CA -0.223 57.963 58.100 0.144 0.000 1.184 340 Y CB 0.933 39.498 38.460 0.176 0.000 1.240 340 Y HN -0.295 nan 8.280 nan 0.000 0.547 341 T N 0.379 115.088 114.554 0.259 0.000 2.916 341 T HA 0.848 5.197 4.350 -0.002 0.000 0.305 341 T C -0.858 173.978 174.700 0.226 0.000 1.119 341 T CA -0.796 61.474 62.100 0.283 0.000 1.008 341 T CB 2.040 71.081 68.868 0.287 0.000 1.129 341 T HN 0.070 nan 8.240 nan 0.000 0.480 342 A N 1.671 124.642 122.820 0.252 0.000 2.449 342 A HA 0.855 5.174 4.320 -0.002 0.000 0.302 342 A C -0.486 177.251 177.584 0.255 0.000 1.048 342 A CA -0.783 51.392 52.037 0.230 0.000 0.708 342 A CB 1.606 20.720 19.000 0.190 0.000 1.274 342 A HN 0.691 nan 8.150 nan 0.000 0.410 343 T N 0.859 115.574 114.554 0.268 0.000 2.841 343 T HA 0.704 5.053 4.350 -0.002 0.000 0.283 343 T C 0.035 174.891 174.700 0.259 0.000 1.000 343 T CA -0.151 62.096 62.100 0.245 0.000 0.977 343 T CB 1.840 70.845 68.868 0.228 0.000 0.979 343 T HN 1.210 nan 8.240 nan 0.000 0.446 344 G N 2.199 111.119 108.800 0.199 0.000 2.609 344 G HA2 0.718 4.676 3.960 -0.002 0.000 0.308 344 G HA3 0.718 4.676 3.960 -0.002 0.000 0.308 344 G C -0.969 174.026 174.900 0.158 0.000 1.369 344 G CA -0.615 44.593 45.100 0.180 0.000 0.958 344 G HN 0.731 nan 8.290 nan 0.000 0.499 345 I N 1.419 122.090 120.570 0.168 0.000 2.509 345 I HA 0.667 4.836 4.170 -0.002 0.000 0.293 345 I C 0.311 176.480 176.117 0.086 0.000 1.020 345 I CA -1.006 60.367 61.300 0.121 0.000 1.088 345 I CB 2.252 40.326 38.000 0.123 0.000 1.267 345 I HN 0.572 nan 8.210 nan 0.000 0.430 346 A N 3.688 126.544 122.820 0.061 0.000 2.322 346 A HA 1.008 5.326 4.320 -0.002 0.000 0.327 346 A C 0.233 177.822 177.584 0.008 0.000 1.134 346 A CA 0.064 52.126 52.037 0.041 0.000 0.831 346 A CB 1.369 20.400 19.000 0.052 0.000 1.288 346 A HN 1.197 nan 8.150 nan 0.000 0.472 347 G N -0.778 108.022 108.800 0.001 0.000 2.464 347 G HA2 0.034 3.993 3.960 -0.002 0.000 0.216 347 G HA3 0.034 3.993 3.960 -0.002 0.000 0.216 347 G C -0.040 174.837 174.900 -0.039 0.000 1.186 347 G CA -0.162 44.925 45.100 -0.022 0.000 1.010 347 G HN 1.429 nan 8.290 nan 0.000 0.585 348 T N 2.171 116.684 114.554 -0.068 0.000 2.761 348 T HA 0.460 4.809 4.350 -0.002 0.000 0.287 348 T C 1.825 176.473 174.700 -0.085 0.000 0.931 348 T CA 1.140 63.195 62.100 -0.074 0.000 1.164 348 T CB 0.949 69.763 68.868 -0.090 0.000 0.876 348 T HN 1.697 nan 8.240 nan 0.000 0.534 349 A N 4.439 127.231 122.820 -0.048 0.000 1.884 349 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 349 A C 2.592 180.149 177.584 -0.045 0.000 1.197 349 A CA 2.149 54.169 52.037 -0.029 0.000 0.637 349 A CB -1.186 17.809 19.000 -0.008 0.000 0.827 349 A HN 0.937 nan 8.150 nan 0.000 0.450 350 A N -0.911 121.876 122.820 -0.055 0.000 1.883 350 A HA -0.053 4.265 4.320 -0.002 0.000 0.217 350 A C 2.267 179.787 177.584 -0.108 0.000 1.186 350 A CA 2.126 54.127 52.037 -0.059 0.000 0.624 350 A CB -1.033 17.936 19.000 -0.052 0.000 0.822 350 A HN 0.534 nan 8.150 nan 0.000 0.444 351 V N -0.290 119.513 119.914 -0.185 0.000 2.358 351 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 351 V C 3.037 178.849 176.094 -0.470 0.000 1.047 351 V CA 1.741 63.822 62.300 -0.365 0.000 1.035 351 V CB -1.335 30.205 31.823 -0.472 0.000 0.658 351 V HN 0.625 nan 8.190 nan 0.000 0.452 352 A N 0.063 122.705 122.820 -0.298 0.000 1.883 352 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 352 A C 2.409 179.967 177.584 -0.043 0.000 1.186 352 A CA 2.325 54.264 52.037 -0.162 0.000 0.624 352 A CB -0.751 18.225 19.000 -0.039 0.000 0.822 352 A HN 0.337 nan 8.150 nan 0.000 0.444 353 V N -0.054 119.847 119.914 -0.023 0.000 2.307 353 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 353 V C 2.537 178.598 176.094 -0.055 0.000 1.045 353 V CA 2.254 64.548 62.300 -0.010 0.000 1.024 353 V CB -0.737 31.110 31.823 0.040 0.000 0.651 353 V HN 0.796 nan 8.190 nan 0.000 0.449 354 E N -0.217 119.968 120.200 -0.025 0.000 2.058 354 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 354 E C 2.199 178.887 176.600 0.146 0.000 0.997 354 E CA 1.665 58.086 56.400 0.034 0.000 0.801 354 E CB -0.169 29.552 29.700 0.035 0.000 0.746 354 E HN 0.461 nan 8.360 nan 0.000 0.450 355 F N 0.982 120.875 119.950 -0.094 0.000 2.065 355 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 355 F C 2.563 178.293 175.800 -0.117 0.000 1.112 355 F CA 1.187 59.122 58.000 -0.109 0.000 1.212 355 F CB -1.408 37.512 39.000 -0.134 0.000 0.975 355 F HN 0.147 nan 8.300 nan 0.000 0.476 356 A N -0.382 122.446 122.820 0.013 0.000 1.908 356 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 356 A C 2.396 179.875 177.584 -0.174 0.000 1.181 356 A CA 2.030 53.954 52.037 -0.188 0.000 0.627 356 A CB -0.841 17.698 19.000 -0.768 0.000 0.818 356 A HN 0.338 nan 8.150 nan 0.000 0.445 357 R N -1.177 119.211 120.500 -0.187 0.000 2.066 357 R HA -0.092 4.247 4.340 -0.002 0.000 0.232 357 R C 2.068 178.346 176.300 -0.036 0.000 1.131 357 R CA 1.562 57.593 56.100 -0.114 0.000 0.955 357 R CB -0.410 29.838 30.300 -0.086 0.000 0.851 357 R HN 0.420 nan 8.270 nan 0.000 0.432 358 L N -0.048 121.177 121.223 0.002 0.000 2.017 358 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 358 L C 1.982 178.869 176.870 0.028 0.000 1.073 358 L CA 1.745 56.589 54.840 0.007 0.000 0.745 358 L CB -0.929 41.141 42.059 0.018 0.000 0.894 358 L HN 0.233 nan 8.230 nan 0.000 0.432 359 Y N 0.299 120.529 120.300 -0.117 0.000 2.128 359 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 359 Y C 2.395 178.249 175.900 -0.077 0.000 1.154 359 Y CA 1.755 59.779 58.100 -0.127 0.000 1.149 359 Y CB -0.795 37.572 38.460 -0.155 0.000 0.976 359 Y HN 0.255 nan 8.280 nan 0.000 0.505 360 A N -0.988 121.780 122.820 -0.087 0.000 1.933 360 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 360 A C 2.421 179.939 177.584 -0.110 0.000 1.175 360 A CA 1.860 53.807 52.037 -0.151 0.000 0.628 360 A CB -1.265 17.701 19.000 -0.056 0.000 0.814 360 A HN 0.326 nan 8.150 nan 0.000 0.444 361 V N 0.226 120.102 119.914 -0.064 0.000 2.358 361 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 361 V C 2.565 178.648 176.094 -0.019 0.000 1.047 361 V CA 2.348 64.626 62.300 -0.037 0.000 1.035 361 V CB -0.671 31.124 31.823 -0.047 0.000 0.658 361 V HN 0.865 nan 8.190 nan 0.000 0.452 362 E N -0.226 119.946 120.200 -0.046 0.000 2.153 362 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 362 E C 2.074 178.674 176.600 0.000 0.000 0.988 362 E CA 1.206 57.605 56.400 -0.001 0.000 0.811 362 E CB -0.098 29.594 29.700 -0.013 0.000 0.746 362 E HN 0.401 nan 8.360 nan 0.000 0.466 363 L N 1.318 122.453 121.223 -0.147 0.000 2.072 363 L HA -0.071 4.268 4.340 -0.002 0.000 0.205 363 L C 2.352 179.224 176.870 0.004 0.000 1.079 363 L CA 1.924 56.676 54.840 -0.148 0.000 0.752 363 L CB -0.583 41.284 42.059 -0.319 0.000 0.906 363 L HN 0.250 nan 8.230 nan 0.000 0.436 364 E N -1.912 118.296 120.200 0.013 0.000 2.216 364 E HA -0.243 4.105 4.350 -0.002 0.000 0.192 364 E C 2.068 178.726 176.600 0.097 0.000 0.988 364 E CA 0.477 56.907 56.400 0.050 0.000 0.834 364 E CB 0.076 29.795 29.700 0.031 0.000 0.772 364 E HN 0.555 nan 8.360 nan 0.000 0.479 365 H N -0.973 118.106 119.070 0.014 0.000 2.428 365 H HA -0.137 4.417 4.556 -0.002 0.000 0.296 365 H C 1.600 176.948 175.328 0.032 0.000 1.062 365 H CA 1.837 57.894 56.048 0.015 0.000 1.350 365 H CB -0.166 29.603 29.762 0.012 0.000 1.403 365 H HN 0.265 nan 8.280 nan 0.000 0.533 366 Y N 0.891 121.155 120.300 -0.060 0.000 2.184 366 Y HA -0.097 4.452 4.550 -0.002 0.000 0.290 366 Y C 2.631 178.473 175.900 -0.097 0.000 1.129 366 Y CA 1.895 59.933 58.100 -0.104 0.000 1.144 366 Y CB -0.092 38.335 38.460 -0.055 0.000 0.995 366 Y HN 0.329 nan 8.280 nan 0.000 0.513 367 E N 0.176 120.443 120.200 0.112 0.000 2.058 367 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 367 E C 2.030 178.598 176.600 -0.054 0.000 0.997 367 E CA 1.740 58.172 56.400 0.052 0.000 0.801 367 E CB -0.037 29.710 29.700 0.078 0.000 0.746 367 E HN 0.419 nan 8.360 nan 0.000 0.450 368 K N -0.142 120.217 120.400 -0.069 0.000 2.057 368 K HA -0.135 4.183 4.320 -0.002 0.000 0.206 368 K C 2.049 178.559 176.600 -0.151 0.000 1.050 368 K CA 0.763 56.999 56.287 -0.085 0.000 0.935 368 K CB -0.057 32.409 32.500 -0.057 0.000 0.715 368 K HN 0.081 nan 8.250 nan 0.000 0.439 369 L N 1.154 122.225 121.223 -0.254 0.000 2.056 369 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 369 L C 1.512 178.211 176.870 -0.285 0.000 1.078 369 L CA 1.854 56.517 54.840 -0.295 0.000 0.749 369 L CB -0.266 41.533 42.059 -0.433 0.000 0.901 369 L HN 0.131 nan 8.230 nan 0.000 0.433 370 E N -1.176 118.804 120.200 -0.367 0.000 2.481 370 E HA 0.225 4.573 4.350 -0.002 0.000 0.198 370 E C 1.550 178.053 176.600 -0.162 0.000 1.027 370 E CA 0.654 56.864 56.400 -0.316 0.000 0.900 370 E CB 0.159 29.533 29.700 -0.544 0.000 0.993 370 E HN 0.400 nan 8.360 nan 0.000 0.482 371 G N 1.137 109.867 108.800 -0.118 0.000 2.189 371 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.267 371 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.267 371 G C 0.300 175.195 174.900 -0.009 0.000 0.975 371 G CA 0.809 45.878 45.100 -0.051 0.000 0.644 371 G HN 0.322 nan 8.290 nan 0.000 0.537 372 V N 0.312 120.229 119.914 0.006 0.000 2.971 372 V HA 0.770 4.888 4.120 -0.002 0.000 0.309 372 V C -2.383 173.796 176.094 0.141 0.000 1.130 372 V CA -1.831 60.510 62.300 0.068 0.000 0.964 372 V CB 2.416 34.275 31.823 0.060 0.000 1.029 372 V HN 0.027 nan 8.190 nan 0.000 0.427 373 P HA 0.261 nan 4.420 nan 0.000 0.272 373 P C -0.883 176.494 177.300 0.129 0.000 1.230 373 P CA -0.329 62.867 63.100 0.158 0.000 0.788 373 P CB 0.393 32.184 31.700 0.151 0.000 0.949 374 L N 1.858 123.092 121.223 0.018 0.000 2.439 374 L HA 0.187 4.526 4.340 -0.002 0.000 0.269 374 L C 0.892 177.695 176.870 -0.112 0.000 1.179 374 L CA 0.539 55.243 54.840 -0.227 0.000 0.828 374 L CB -0.241 41.550 42.059 -0.447 0.000 1.106 374 L HN 0.508 nan 8.230 nan 0.000 0.467 375 T N 0.288 114.759 114.554 -0.137 0.000 2.802 375 T HA 0.026 4.375 4.350 -0.002 0.000 0.305 375 T C 1.134 175.814 174.700 -0.033 0.000 1.053 375 T CA -0.038 62.015 62.100 -0.078 0.000 1.058 375 T CB 0.097 68.907 68.868 -0.096 0.000 0.988 375 T HN 0.429 nan 8.240 nan 0.000 0.539 376 F N 1.532 121.437 119.950 -0.075 0.000 2.171 376 F HA 0.046 4.572 4.527 -0.002 0.000 0.300 376 F C 2.581 178.314 175.800 -0.112 0.000 1.090 376 F CA 1.505 59.469 58.000 -0.060 0.000 1.293 376 F CB -1.015 37.961 39.000 -0.041 0.000 1.013 376 F HN 0.765 nan 8.300 nan 0.000 0.486 377 A N -0.015 122.726 122.820 -0.132 0.000 1.933 377 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 377 A C 2.502 179.882 177.584 -0.340 0.000 1.175 377 A CA 1.602 53.479 52.037 -0.267 0.000 0.628 377 A CB -1.727 17.189 19.000 -0.139 0.000 0.814 377 A HN 0.476 nan 8.150 nan 0.000 0.444 378 G N -0.346 108.293 108.800 -0.267 0.000 2.408 378 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 378 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 378 G C 1.657 176.381 174.900 -0.292 0.000 1.150 378 G CA 1.011 45.947 45.100 -0.273 0.000 0.776 378 G HN 0.576 nan 8.290 nan 0.000 0.542 379 K N -0.073 120.132 120.400 -0.325 0.000 2.057 379 K HA 0.040 4.359 4.320 -0.002 0.000 0.207 379 K C 2.393 178.863 176.600 -0.216 0.000 1.049 379 K CA 0.889 57.024 56.287 -0.253 0.000 0.931 379 K CB -0.231 32.089 32.500 -0.299 0.000 0.714 379 K HN 0.309 nan 8.250 nan 0.000 0.440 380 I N 1.375 121.667 120.570 -0.463 0.000 2.142 380 I HA -0.320 3.849 4.170 -0.002 0.000 0.240 380 I C 2.285 178.193 176.117 -0.349 0.000 1.078 380 I CA 1.211 62.248 61.300 -0.438 0.000 1.343 380 I CB -0.372 37.145 38.000 -0.805 0.000 1.046 380 I HN 0.221 nan 8.210 nan 0.000 0.405 381 N N 0.903 119.360 118.700 -0.404 0.000 2.104 381 N HA -0.197 4.542 4.740 -0.002 0.000 0.190 381 N C 1.971 177.406 175.510 -0.125 0.000 1.024 381 N CA 1.429 54.328 53.050 -0.252 0.000 0.853 381 N CB -0.006 38.364 38.487 -0.195 0.000 1.008 381 N HN 0.065 nan 8.380 nan 0.000 0.424 382 R N -0.033 120.402 120.500 -0.109 0.000 2.081 382 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 382 R C 1.951 178.195 176.300 -0.093 0.000 1.131 382 R CA 0.634 56.705 56.100 -0.049 0.000 0.960 382 R CB -1.140 29.167 30.300 0.011 0.000 0.856 382 R HN 0.328 nan 8.270 nan 0.000 0.436 383 L N 0.787 121.905 121.223 -0.175 0.000 2.056 383 L HA -0.023 4.315 4.340 -0.002 0.000 0.207 383 L C 2.212 178.813 176.870 -0.448 0.000 1.078 383 L CA 1.933 56.424 54.840 -0.582 0.000 0.749 383 L CB -0.860 40.632 42.059 -0.945 0.000 0.901 383 L HN 0.128 nan 8.230 nan 0.000 0.433 384 A N -0.321 122.436 122.820 -0.105 0.000 1.902 384 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 384 A C 2.292 179.881 177.584 0.010 0.000 1.181 384 A CA 2.099 54.216 52.037 0.132 0.000 0.623 384 A CB -0.863 18.354 19.000 0.361 0.000 0.818 384 A HN 0.501 nan 8.150 nan 0.000 0.443 385 I N -1.155 119.391 120.570 -0.040 0.000 2.226 385 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 385 I C 2.729 178.779 176.117 -0.112 0.000 1.100 385 I CA 1.819 63.092 61.300 -0.045 0.000 1.374 385 I CB -0.238 37.738 38.000 -0.041 0.000 1.057 385 I HN 0.439 nan 8.210 nan 0.000 0.413 386 M N 0.214 119.674 119.600 -0.234 0.000 2.117 386 M HA -0.209 4.270 4.480 -0.002 0.000 0.262 386 M C 2.294 178.364 176.300 -0.384 0.000 1.065 386 M CA 1.778 56.843 55.300 -0.391 0.000 1.114 386 M CB 0.022 32.227 32.600 -0.658 0.000 1.361 386 M HN 0.044 nan 8.290 nan 0.000 0.408 387 V N 0.157 119.877 119.914 -0.324 0.000 2.295 387 V HA -0.269 3.849 4.120 -0.002 0.000 0.246 387 V C 2.361 178.478 176.094 0.039 0.000 1.049 387 V CA 2.154 64.409 62.300 -0.075 0.000 1.024 387 V CB -0.874 30.928 31.823 -0.034 0.000 0.648 387 V HN 0.513 nan 8.190 nan 0.000 0.447 388 R N 1.487 122.001 120.500 0.022 0.000 2.105 388 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 388 R C 2.142 178.465 176.300 0.038 0.000 1.135 388 R CA 2.021 58.148 56.100 0.045 0.000 0.967 388 R CB -1.256 29.071 30.300 0.045 0.000 0.861 388 R HN 0.449 nan 8.270 nan 0.000 0.442 389 G N -0.710 108.100 108.800 0.016 0.000 2.498 389 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 389 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 389 G C 1.228 176.167 174.900 0.065 0.000 1.119 389 G CA 0.786 45.902 45.100 0.026 0.000 0.766 389 G HN 0.462 nan 8.290 nan 0.000 0.552 390 N N -0.425 118.343 118.700 0.112 0.000 2.280 390 N HA 0.095 4.833 4.740 -0.002 0.000 0.192 390 N C 1.767 177.331 175.510 0.090 0.000 1.109 390 N CA -0.263 52.875 53.050 0.146 0.000 0.855 390 N CB -0.001 38.674 38.487 0.313 0.000 0.974 390 N HN 0.133 nan 8.380 nan 0.000 0.482 391 L N 0.654 121.920 121.223 0.072 0.000 2.013 391 L HA -0.058 4.280 4.340 -0.002 0.000 0.212 391 L C 2.020 178.911 176.870 0.035 0.000 1.073 391 L CA 2.025 56.896 54.840 0.052 0.000 0.753 391 L CB -1.086 40.999 42.059 0.044 0.000 0.890 391 L HN 0.206 nan 8.230 nan 0.000 0.432 392 A N -0.703 122.136 122.820 0.031 0.000 1.877 392 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 392 A C 2.450 180.044 177.584 0.017 0.000 1.186 392 A CA 2.022 54.072 52.037 0.021 0.000 0.620 392 A CB -1.236 17.776 19.000 0.019 0.000 0.822 392 A HN 0.578 nan 8.150 nan 0.000 0.443 393 A N -0.217 122.615 122.820 0.020 0.000 1.933 393 A HA 0.154 4.472 4.320 -0.002 0.000 0.218 393 A C 2.479 180.063 177.584 0.000 0.000 1.175 393 A CA 2.069 54.111 52.037 0.009 0.000 0.628 393 A CB -0.975 18.031 19.000 0.010 0.000 0.814 393 A HN 1.100 nan 8.150 nan 0.000 0.444 394 A N -0.583 122.242 122.820 0.008 0.000 1.933 394 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 394 A C 2.166 179.751 177.584 0.002 0.000 1.175 394 A CA 1.734 53.772 52.037 0.001 0.000 0.628 394 A CB -0.526 18.484 19.000 0.018 0.000 0.814 394 A HN 0.535 nan 8.150 nan 0.000 0.444 395 M N -1.087 118.518 119.600 0.007 0.000 2.557 395 M HA -0.084 4.395 4.480 -0.002 0.000 0.259 395 M C 1.443 177.744 176.300 0.001 0.000 1.086 395 M CA 0.893 56.196 55.300 0.005 0.000 1.096 395 M CB -0.030 32.575 32.600 0.008 0.000 1.424 395 M HN 0.446 nan 8.290 nan 0.000 0.488 396 Q N -0.475 119.324 119.800 -0.001 0.000 2.220 396 Q HA 0.199 4.537 4.340 -0.002 0.000 0.205 396 Q C 0.869 176.864 176.000 -0.009 0.000 0.865 396 Q CA 0.201 56.002 55.803 -0.004 0.000 0.960 396 Q CB 0.774 29.510 28.738 -0.003 0.000 1.097 396 Q HN 0.645 nan 8.270 nan 0.000 0.493 397 G N 0.580 109.373 108.800 -0.011 0.000 2.141 397 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.231 397 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.231 397 G C 0.293 175.176 174.900 -0.029 0.000 0.984 397 G CA -0.263 44.827 45.100 -0.017 0.000 0.660 397 G HN 0.372 nan 8.290 nan 0.000 0.525 398 L N 0.602 121.804 121.223 -0.034 0.000 2.984 398 L HA 0.425 4.764 4.340 -0.002 0.000 0.246 398 L C 1.027 177.847 176.870 -0.084 0.000 1.268 398 L CA -0.693 54.111 54.840 -0.060 0.000 1.054 398 L CB 0.265 42.290 42.059 -0.057 0.000 1.393 398 L HN 0.311 nan 8.230 nan 0.000 0.532 399 L N 1.727 122.915 121.223 -0.059 0.000 2.499 399 L HA 0.390 4.728 4.340 -0.002 0.000 0.273 399 L C 0.174 176.986 176.870 -0.097 0.000 1.195 399 L CA 0.405 55.212 54.840 -0.054 0.000 0.882 399 L CB 0.635 42.682 42.059 -0.019 0.000 1.133 399 L HN 0.141 nan 8.230 nan 0.000 0.483 400 A N 6.835 129.583 122.820 -0.119 0.000 2.353 400 A HA 0.679 4.998 4.320 -0.002 0.000 0.299 400 A C -1.207 176.381 177.584 0.007 0.000 1.089 400 A CA -0.561 51.384 52.037 -0.153 0.000 0.736 400 A CB 0.786 19.491 19.000 -0.491 0.000 1.195 400 A HN 0.710 nan 8.150 nan 0.000 0.447 401 L N 4.873 126.119 121.223 0.038 0.000 2.305 401 L HA 0.539 4.878 4.340 -0.002 0.000 0.284 401 L C -2.251 174.671 176.870 0.087 0.000 1.013 401 L CA -1.865 53.028 54.840 0.089 0.000 0.819 401 L CB 2.648 44.764 42.059 0.096 0.000 1.227 401 L HN 0.535 nan 8.230 nan 0.000 0.417 402 P HA 0.411 nan 4.420 nan 0.000 0.285 402 P C -1.481 175.906 177.300 0.144 0.000 1.280 402 P CA -0.734 62.372 63.100 0.011 0.000 0.862 402 P CB 2.730 34.296 31.700 -0.224 0.000 1.153 403 L N 1.679 123.003 121.223 0.167 0.000 2.409 403 L HA 0.538 4.876 4.340 -0.002 0.000 0.272 403 L C -1.447 175.572 176.870 0.248 0.000 0.980 403 L CA -0.895 54.100 54.840 0.258 0.000 0.826 403 L CB 1.477 43.653 42.059 0.194 0.000 1.268 403 L HN 0.171 nan 8.230 nan 0.000 0.407 404 L N 4.860 126.290 121.223 0.344 0.000 2.329 404 L HA 0.970 5.309 4.340 -0.002 0.000 0.279 404 L C -0.722 176.340 176.870 0.320 0.000 1.014 404 L CA -0.064 54.972 54.840 0.327 0.000 0.814 404 L CB 1.623 43.922 42.059 0.401 0.000 1.257 404 L HN 0.799 nan 8.230 nan 0.000 0.424 405 A N 2.853 125.859 122.820 0.310 0.000 2.449 405 A HA 0.973 5.291 4.320 -0.002 0.000 0.302 405 A C -0.515 177.251 177.584 0.304 0.000 1.048 405 A CA 0.136 52.336 52.037 0.272 0.000 0.708 405 A CB 1.589 20.718 19.000 0.214 0.000 1.274 405 A HN 1.055 nan 8.150 nan 0.000 0.410 406 G N -0.744 108.189 108.800 0.222 0.000 2.559 406 G HA2 0.520 4.479 3.960 -0.002 0.000 0.291 406 G HA3 0.520 4.479 3.960 -0.002 0.000 0.291 406 G C -2.213 172.710 174.900 0.038 0.000 1.424 406 G CA -0.429 44.797 45.100 0.210 0.000 0.786 406 G HN 1.170 nan 8.290 nan 0.000 0.485 407 Y N 0.947 121.238 120.300 -0.015 0.000 2.331 407 Y HA 0.539 5.087 4.550 -0.002 0.000 0.334 407 Y C -0.888 174.895 175.900 -0.195 0.000 0.960 407 Y CA -0.891 57.154 58.100 -0.091 0.000 1.130 407 Y CB 2.120 40.627 38.460 0.078 0.000 1.164 407 Y HN 0.442 nan 8.280 nan 0.000 0.458 408 D N 6.877 126.922 120.400 -0.591 0.000 2.393 408 D HA 0.080 4.718 4.640 -0.002 0.000 0.232 408 D C 1.324 177.382 176.300 -0.403 0.000 1.192 408 D CA -0.118 53.637 54.000 -0.408 0.000 0.882 408 D CB 0.349 40.900 40.800 -0.414 0.000 1.038 408 D HN 0.734 nan 8.370 nan 0.000 0.499 409 I N 0.929 121.321 120.570 -0.296 0.000 2.530 409 I HA -0.177 3.992 4.170 -0.002 0.000 0.257 409 I C 0.503 176.373 176.117 -0.412 0.000 1.179 409 I CA 1.101 62.192 61.300 -0.348 0.000 1.440 409 I CB -0.387 37.282 38.000 -0.551 0.000 1.087 409 I HN 0.240 nan 8.210 nan 0.000 0.440 410 H N 1.330 120.314 119.070 -0.143 0.000 2.517 410 H HA 0.568 5.123 4.556 -0.002 0.000 0.282 410 H C 1.025 176.289 175.328 -0.106 0.000 1.023 410 H CA 0.145 56.137 56.048 -0.095 0.000 1.169 410 H CB 0.048 29.777 29.762 -0.056 0.000 1.454 410 H HN 0.456 nan 8.280 nan 0.000 0.556 411 A N 0.397 123.155 122.820 -0.104 0.000 2.296 411 A HA 0.304 4.622 4.320 -0.002 0.000 0.264 411 A C 1.583 179.111 177.584 -0.093 0.000 1.097 411 A CA 0.114 52.080 52.037 -0.118 0.000 0.811 411 A CB 0.392 19.257 19.000 -0.224 0.000 1.072 411 A HN 0.442 nan 8.150 nan 0.000 0.495 412 S N -0.069 115.588 115.700 -0.073 0.000 2.325 412 S HA -0.088 4.380 4.470 -0.002 0.000 0.213 412 S C 0.576 175.141 174.600 -0.059 0.000 1.031 412 S CA 1.285 59.455 58.200 -0.051 0.000 0.984 412 S CB -0.606 62.572 63.200 -0.037 0.000 0.939 412 S HN 0.835 nan 8.310 nan 0.000 0.438 413 D N 2.785 123.144 120.400 -0.069 0.000 2.317 413 D HA 0.423 5.062 4.640 -0.002 0.000 0.234 413 D C -2.085 174.164 176.300 -0.086 0.000 1.112 413 D CA -2.467 51.498 54.000 -0.060 0.000 0.840 413 D CB 1.576 42.349 40.800 -0.046 0.000 1.078 413 D HN -0.045 nan 8.370 nan 0.000 0.486 414 P HA -0.149 nan 4.420 nan 0.000 0.219 414 P C 1.051 178.360 177.300 0.014 0.000 1.146 414 P CA 0.857 63.954 63.100 -0.005 0.000 0.808 414 P CB 0.241 31.980 31.700 0.066 0.000 0.779 415 Q N -1.431 118.366 119.800 -0.005 0.000 2.378 415 Q HA 0.025 4.364 4.340 -0.002 0.000 0.205 415 Q C 1.544 177.515 176.000 -0.048 0.000 0.954 415 Q CA 1.008 56.809 55.803 -0.004 0.000 0.901 415 Q CB -0.386 28.354 28.738 0.004 0.000 0.981 415 Q HN 0.163 nan 8.270 nan 0.000 0.483 416 S N -0.792 114.855 115.700 -0.088 0.000 2.664 416 S HA 0.352 4.820 4.470 -0.002 0.000 0.245 416 S C 1.054 175.528 174.600 -0.210 0.000 1.019 416 S CA 0.236 58.368 58.200 -0.114 0.000 0.996 416 S CB 0.222 63.376 63.200 -0.077 0.000 0.878 416 S HN 0.265 nan 8.310 nan 0.000 0.493 417 A N 0.643 123.258 122.820 -0.341 0.000 2.206 417 A HA 0.461 4.779 4.320 -0.002 0.000 0.211 417 A C 1.282 178.470 177.584 -0.659 0.000 1.158 417 A CA 0.384 52.042 52.037 -0.630 0.000 0.761 417 A CB -0.685 17.623 19.000 -1.152 0.000 0.801 417 A HN 0.594 nan 8.150 nan 0.000 0.473 418 G N -0.015 108.559 108.800 -0.378 0.000 2.483 418 G HA2 0.471 4.430 3.960 -0.002 0.000 0.248 418 G HA3 0.471 4.430 3.960 -0.002 0.000 0.248 418 G C -0.159 174.599 174.900 -0.236 0.000 1.248 418 G CA -0.423 44.540 45.100 -0.230 0.000 0.838 418 G HN 0.247 nan 8.290 nan 0.000 0.566 419 R N 0.925 121.292 120.500 -0.222 0.000 2.621 419 R HA 0.470 4.809 4.340 -0.002 0.000 0.284 419 R C -1.068 175.239 176.300 0.011 0.000 0.998 419 R CA -0.704 55.272 56.100 -0.207 0.000 0.895 419 R CB 2.246 32.151 30.300 -0.658 0.000 1.195 419 R HN 0.474 nan 8.270 nan 0.000 0.450 420 I N 2.256 122.869 120.570 0.072 0.000 2.478 420 I HA 0.394 4.563 4.170 -0.002 0.000 0.287 420 I C -0.661 175.540 176.117 0.139 0.000 1.042 420 I CA -1.053 60.323 61.300 0.127 0.000 1.067 420 I CB 2.463 40.511 38.000 0.079 0.000 1.233 420 I HN 0.104 nan 8.210 nan 0.000 0.431 421 V N 4.583 124.608 119.914 0.184 0.000 2.483 421 V HA 0.445 4.564 4.120 -0.002 0.000 0.297 421 V C 0.038 176.157 176.094 0.041 0.000 1.027 421 V CA -0.579 61.768 62.300 0.080 0.000 0.855 421 V CB 1.826 33.679 31.823 0.051 0.000 0.995 421 V HN 0.850 nan 8.190 nan 0.000 0.424 422 S N 3.932 119.586 115.700 -0.077 0.000 2.651 422 S HA 0.888 5.356 4.470 -0.002 0.000 0.291 422 S C -0.993 173.479 174.600 -0.214 0.000 1.141 422 S CA -0.572 57.639 58.200 0.018 0.000 1.027 422 S CB 1.570 64.791 63.200 0.036 0.000 1.043 422 S HN 0.367 nan 8.310 nan 0.000 0.530 423 F N 0.531 120.533 119.950 0.087 0.000 2.576 423 F HA 0.474 4.999 4.527 -0.002 0.000 0.313 423 F C -0.108 175.727 175.800 0.058 0.000 1.078 423 F CA -0.855 57.198 58.000 0.089 0.000 0.921 423 F CB 1.889 40.935 39.000 0.076 0.000 1.232 423 F HN 0.748 nan 8.300 nan 0.000 0.459 424 D N 0.923 121.449 120.400 0.211 0.000 2.440 424 D HA 0.484 5.122 4.640 -0.002 0.000 0.258 424 D C 0.762 177.146 176.300 0.140 0.000 1.092 424 D CA -0.673 53.403 54.000 0.127 0.000 1.016 424 D CB 1.084 41.917 40.800 0.056 0.000 1.141 424 D HN 0.538 nan 8.370 nan 0.000 0.552 425 A N -0.073 122.803 122.820 0.094 0.000 2.076 425 A HA 0.090 4.408 4.320 -0.002 0.000 0.220 425 A C 1.917 179.552 177.584 0.084 0.000 1.160 425 A CA 1.819 53.908 52.037 0.086 0.000 0.653 425 A CB -1.067 17.967 19.000 0.057 0.000 0.801 425 A HN 0.690 nan 8.150 nan 0.000 0.455 426 A N -2.236 120.630 122.820 0.076 0.000 2.275 426 A HA 0.442 4.761 4.320 -0.002 0.000 0.212 426 A C 1.712 179.353 177.584 0.094 0.000 1.201 426 A CA 1.099 53.176 52.037 0.066 0.000 0.843 426 A CB -0.619 18.405 19.000 0.040 0.000 0.873 426 A HN 1.790 nan 8.150 nan 0.000 0.492 427 G N -1.618 107.269 108.800 0.146 0.000 2.176 427 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.232 427 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.232 427 G C 0.721 175.791 174.900 0.283 0.000 0.986 427 G CA 0.092 45.327 45.100 0.226 0.000 0.643 427 G HN 1.424 nan 8.290 nan 0.000 0.522 428 G N 0.871 109.753 108.800 0.137 0.000 2.313 428 G HA2 0.433 4.391 3.960 -0.002 0.000 0.250 428 G HA3 0.433 4.391 3.960 -0.002 0.000 0.250 428 G C 0.641 175.536 174.900 -0.008 0.000 1.281 428 G CA 0.446 45.540 45.100 -0.011 0.000 0.917 428 G HN 0.964 nan 8.290 nan 0.000 0.501 429 W N 1.828 123.020 121.300 -0.180 0.000 2.655 429 W HA 0.703 5.362 4.660 -0.003 0.000 0.358 429 W C -0.877 175.446 176.519 -0.326 0.000 1.100 429 W CA -1.651 55.404 57.345 -0.484 0.000 1.195 429 W CB 1.471 30.515 29.460 -0.692 0.000 1.403 429 W HN 0.455 nan 8.180 nan 0.000 0.589 430 N N 0.802 119.452 118.700 -0.083 0.000 2.455 430 N HA 0.330 5.069 4.740 -0.002 0.000 0.285 430 N C -1.927 173.613 175.510 0.051 0.000 1.080 430 N CA -0.477 52.533 53.050 -0.067 0.000 0.932 430 N CB 1.764 40.169 38.487 -0.137 0.000 1.610 430 N HN 0.459 nan 8.380 nan 0.000 0.493 431 I N 1.976 122.635 120.570 0.149 0.000 2.363 431 I HA 0.127 4.296 4.170 -0.002 0.000 0.292 431 I C 0.442 176.579 176.117 0.033 0.000 1.075 431 I CA -0.417 60.961 61.300 0.130 0.000 1.333 431 I CB 0.617 38.732 38.000 0.191 0.000 1.415 431 I HN 0.557 nan 8.210 nan 0.000 0.502 432 E N 6.247 126.449 120.200 0.004 0.000 2.366 432 E HA -0.018 4.330 4.350 -0.002 0.000 0.266 432 E C 0.369 176.929 176.600 -0.066 0.000 1.015 432 E CA 0.501 56.867 56.400 -0.057 0.000 0.906 432 E CB 0.635 30.287 29.700 -0.079 0.000 0.979 432 E HN 0.354 nan 8.360 nan 0.000 0.443 433 E N 3.502 123.648 120.200 -0.090 0.000 2.473 433 E HA 0.032 4.381 4.350 -0.002 0.000 0.204 433 E C 0.134 176.670 176.600 -0.106 0.000 0.994 433 E CA 0.216 56.572 56.400 -0.075 0.000 0.945 433 E CB 0.425 30.092 29.700 -0.054 0.000 0.990 433 E HN 0.623 nan 8.360 nan 0.000 0.493 434 E N 0.029 120.109 120.200 -0.199 0.000 2.437 434 E HA 0.155 4.503 4.350 -0.002 0.000 0.189 434 E C 0.817 177.175 176.600 -0.404 0.000 1.054 434 E CA 0.311 56.549 56.400 -0.270 0.000 0.874 434 E CB 0.470 29.960 29.700 -0.350 0.000 1.011 434 E HN 0.301 nan 8.360 nan 0.000 0.474 435 G N 1.148 109.766 108.800 -0.303 0.000 2.284 435 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.230 435 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.230 435 G C -0.105 174.631 174.900 -0.273 0.000 1.021 435 G CA 0.413 45.340 45.100 -0.288 0.000 0.619 435 G HN 0.336 nan 8.290 nan 0.000 0.510 436 Y N -1.505 118.606 120.300 -0.315 0.000 2.638 436 Y HA 0.880 5.428 4.550 -0.002 0.000 0.335 436 Y C -0.682 175.166 175.900 -0.086 0.000 1.155 436 Y CA -1.156 56.837 58.100 -0.179 0.000 1.046 436 Y CB 1.083 39.396 38.460 -0.244 0.000 1.303 436 Y HN 0.453 nan 8.280 nan 0.000 0.460 437 Q N 1.411 121.313 119.800 0.170 0.000 2.630 437 Q HA 0.892 5.230 4.340 -0.002 0.000 0.295 437 Q C -2.043 174.054 176.000 0.161 0.000 0.944 437 Q CA -0.177 55.695 55.803 0.116 0.000 0.766 437 Q CB 2.557 31.321 28.738 0.043 0.000 1.471 437 Q HN 1.410 nan 8.270 nan 0.000 0.416 438 A N 0.427 123.324 122.820 0.128 0.000 2.604 438 A HA 0.841 5.160 4.320 -0.002 0.000 0.295 438 A C -1.740 175.902 177.584 0.097 0.000 1.067 438 A CA -0.203 51.905 52.037 0.119 0.000 0.683 438 A CB 1.739 20.810 19.000 0.118 0.000 1.281 438 A HN 0.774 nan 8.150 nan 0.000 0.407 439 V N 0.235 120.207 119.914 0.097 0.000 3.007 439 V HA 0.921 5.039 4.120 -0.002 0.000 0.311 439 V C 0.258 176.396 176.094 0.074 0.000 1.120 439 V CA 1.108 63.459 62.300 0.086 0.000 0.980 439 V CB 1.907 33.794 31.823 0.106 0.000 1.033 439 V HN 2.885 nan 8.190 nan 0.000 0.429 440 G N 3.138 111.973 108.800 0.059 0.000 2.408 440 G HA2 0.006 3.965 3.960 -0.002 0.000 0.682 440 G HA3 0.006 3.965 3.960 -0.002 0.000 0.682 440 G C 0.547 175.474 174.900 0.044 0.000 1.303 440 G CA 0.358 45.489 45.100 0.052 0.000 0.966 440 G HN 1.970 nan 8.290 nan 0.000 0.560 441 S N -1.259 114.469 115.700 0.047 0.000 2.469 441 S HA 0.178 4.647 4.470 -0.002 0.000 0.238 441 S C 1.960 176.613 174.600 0.088 0.000 0.998 441 S CA 1.908 60.140 58.200 0.052 0.000 0.957 441 S CB 0.103 63.335 63.200 0.053 0.000 0.764 441 S HN 2.124 nan 8.310 nan 0.000 0.514 442 G N 1.005 109.872 108.800 0.111 0.000 3.324 442 G HA2 0.247 4.206 3.960 -0.002 0.000 0.251 442 G HA3 0.247 4.206 3.960 -0.002 0.000 0.251 442 G C 1.209 176.192 174.900 0.139 0.000 1.072 442 G CA 0.320 45.546 45.100 0.210 0.000 0.787 442 G HN 0.605 nan 8.290 nan 0.000 0.537 443 S N 0.671 116.405 115.700 0.057 0.000 2.383 443 S HA -0.125 4.343 4.470 -0.002 0.000 0.229 443 S C 2.185 176.780 174.600 -0.008 0.000 1.030 443 S CA 0.862 59.087 58.200 0.042 0.000 1.002 443 S CB -0.261 62.962 63.200 0.038 0.000 0.829 443 S HN 0.080 nan 8.310 nan 0.000 0.467 444 L N 0.572 121.712 121.223 -0.139 0.000 2.046 444 L HA 0.141 4.480 4.340 -0.002 0.000 0.208 444 L C 2.342 179.099 176.870 -0.189 0.000 1.077 444 L CA 1.371 56.079 54.840 -0.220 0.000 0.747 444 L CB -1.470 40.354 42.059 -0.393 0.000 0.896 444 L HN 0.263 nan 8.230 nan 0.000 0.432 445 F N -0.437 119.529 119.950 0.028 0.000 2.134 445 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 445 F C 2.492 178.306 175.800 0.024 0.000 1.097 445 F CA 1.057 59.070 58.000 0.022 0.000 1.264 445 F CB -1.415 37.592 39.000 0.011 0.000 1.001 445 F HN 0.068 nan 8.300 nan 0.000 0.479 446 A N -0.068 122.871 122.820 0.199 0.000 1.902 446 A HA -0.195 4.123 4.320 -0.002 0.000 0.217 446 A C 2.261 179.885 177.584 0.067 0.000 1.181 446 A CA 1.666 53.776 52.037 0.123 0.000 0.623 446 A CB -0.654 18.413 19.000 0.112 0.000 0.818 446 A HN 0.327 nan 8.150 nan 0.000 0.443 447 K N -0.197 120.251 120.400 0.081 0.000 2.057 447 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 447 K C 2.259 178.895 176.600 0.061 0.000 1.050 447 K CA 1.455 57.806 56.287 0.107 0.000 0.935 447 K CB -0.152 32.446 32.500 0.164 0.000 0.715 447 K HN 0.432 nan 8.250 nan 0.000 0.439 448 S N 0.358 116.097 115.700 0.064 0.000 2.423 448 S HA -0.112 4.357 4.470 -0.002 0.000 0.231 448 S C 1.940 176.562 174.600 0.037 0.000 1.014 448 S CA 1.147 59.384 58.200 0.062 0.000 0.965 448 S CB -0.049 63.199 63.200 0.079 0.000 0.785 448 S HN 0.299 nan 8.310 nan 0.000 0.495 449 S N 1.473 117.194 115.700 0.034 0.000 2.362 449 S HA 0.045 4.513 4.470 -0.002 0.000 0.221 449 S C 1.925 176.486 174.600 -0.065 0.000 1.032 449 S CA 0.815 59.025 58.200 0.018 0.000 0.973 449 S CB -0.317 62.915 63.200 0.053 0.000 0.849 449 S HN 0.422 nan 8.310 nan 0.000 0.465 450 M N 1.163 120.655 119.600 -0.180 0.000 2.149 450 M HA -0.127 4.352 4.480 -0.002 0.000 0.261 450 M C 2.344 178.362 176.300 -0.470 0.000 1.064 450 M CA 1.558 56.612 55.300 -0.410 0.000 1.102 450 M CB -0.436 31.688 32.600 -0.794 0.000 1.369 450 M HN 0.345 nan 8.290 nan 0.000 0.408 451 K N 0.614 120.807 120.400 -0.344 0.000 2.074 451 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 451 K C 1.758 178.375 176.600 0.028 0.000 1.048 451 K CA 1.335 57.596 56.287 -0.043 0.000 0.926 451 K CB 0.123 32.680 32.500 0.095 0.000 0.713 451 K HN 0.141 nan 8.250 nan 0.000 0.444 452 K N 0.194 120.598 120.400 0.007 0.000 2.365 452 K HA 0.027 4.345 4.320 -0.002 0.000 0.197 452 K C 1.807 178.426 176.600 0.031 0.000 1.042 452 K CA 0.602 56.908 56.287 0.032 0.000 0.987 452 K CB 0.326 32.843 32.500 0.029 0.000 0.779 452 K HN 0.274 nan 8.250 nan 0.000 0.484 453 L N -1.121 120.111 121.223 0.015 0.000 2.609 453 L HA 0.087 4.426 4.340 -0.002 0.000 0.230 453 L C 1.949 178.856 176.870 0.062 0.000 1.087 453 L CA -0.040 54.815 54.840 0.025 0.000 0.874 453 L CB -0.229 41.835 42.059 0.008 0.000 1.114 453 L HN -0.051 nan 8.230 nan 0.000 0.488 454 Y N 2.005 122.263 120.300 -0.070 0.000 2.193 454 Y HA -0.339 4.210 4.550 -0.002 0.000 0.285 454 Y C 2.815 178.738 175.900 0.038 0.000 1.166 454 Y CA 1.460 59.553 58.100 -0.012 0.000 1.181 454 Y CB -0.309 38.177 38.460 0.044 0.000 0.976 454 Y HN 0.291 nan 8.280 nan 0.000 0.520 455 S N -0.786 114.913 115.700 -0.002 0.000 2.537 455 S HA -0.208 4.260 4.470 -0.002 0.000 0.240 455 S C 1.494 176.033 174.600 -0.102 0.000 0.981 455 S CA 1.265 59.423 58.200 -0.071 0.000 0.948 455 S CB -0.470 62.735 63.200 0.008 0.000 0.759 455 S HN 0.699 nan 8.310 nan 0.000 0.531 456 Q N 0.491 120.237 119.800 -0.090 0.000 2.408 456 Q HA 0.222 4.561 4.340 -0.002 0.000 0.205 456 Q C -0.194 175.748 176.000 -0.097 0.000 0.919 456 Q CA 0.083 55.843 55.803 -0.072 0.000 0.932 456 Q CB 0.193 28.907 28.738 -0.040 0.000 1.058 456 Q HN 0.424 nan 8.270 nan 0.000 0.517 457 V N 2.263 122.075 119.914 -0.170 0.000 2.446 457 V HA 0.006 4.125 4.120 -0.002 0.000 0.276 457 V C 1.054 177.074 176.094 -0.123 0.000 1.030 457 V CA 1.087 63.300 62.300 -0.144 0.000 1.033 457 V CB 0.809 32.520 31.823 -0.188 0.000 0.993 457 V HN 0.393 nan 8.190 nan 0.000 0.477 458 T N -0.614 113.910 114.554 -0.051 0.000 3.130 458 T HA 0.323 4.672 4.350 -0.002 0.000 0.288 458 T C -0.138 174.578 174.700 0.027 0.000 0.936 458 T CA 0.266 62.355 62.100 -0.017 0.000 0.897 458 T CB 0.141 68.993 68.868 -0.026 0.000 1.178 458 T HN 0.749 nan 8.240 nan 0.000 0.543 459 D N -1.429 118.978 120.400 0.012 0.000 2.725 459 D HA 0.450 5.089 4.640 -0.002 0.000 0.292 459 D C 1.279 177.387 176.300 -0.319 0.000 1.288 459 D CA -0.301 53.687 54.000 -0.021 0.000 0.784 459 D CB 0.304 41.077 40.800 -0.046 0.000 1.308 459 D HN -0.037 nan 8.370 nan 0.000 0.429 460 G N -0.257 108.135 108.800 -0.681 0.000 2.513 460 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.219 460 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.219 460 G C 1.048 175.648 174.900 -0.501 0.000 1.160 460 G CA 1.623 46.045 45.100 -1.130 0.000 0.767 460 G HN 0.651 nan 8.290 nan 0.000 0.571 461 D N 0.301 120.534 120.400 -0.278 0.000 2.097 461 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 461 D C 2.884 179.109 176.300 -0.124 0.000 0.984 461 D CA 1.714 55.615 54.000 -0.164 0.000 0.826 461 D CB -0.109 40.623 40.800 -0.114 0.000 0.973 461 D HN 0.379 nan 8.370 nan 0.000 0.460 462 S N -0.955 114.678 115.700 -0.112 0.000 2.423 462 S HA -0.044 4.424 4.470 -0.002 0.000 0.231 462 S C 2.211 176.781 174.600 -0.050 0.000 1.014 462 S CA 0.924 59.081 58.200 -0.071 0.000 0.965 462 S CB -0.789 62.374 63.200 -0.060 0.000 0.785 462 S HN 0.313 nan 8.310 nan 0.000 0.495 463 G N 2.105 110.864 108.800 -0.068 0.000 2.404 463 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.215 463 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.215 463 G C 1.340 176.253 174.900 0.022 0.000 1.174 463 G CA 0.845 45.954 45.100 0.015 0.000 0.780 463 G HN 0.472 nan 8.290 nan 0.000 0.537 464 L N 0.661 121.860 121.223 -0.040 0.000 2.079 464 L HA 0.061 4.399 4.340 -0.002 0.000 0.210 464 L C 2.528 179.395 176.870 -0.004 0.000 1.081 464 L CA 1.917 56.748 54.840 -0.017 0.000 0.752 464 L CB -0.449 41.577 42.059 -0.055 0.000 0.896 464 L HN 0.159 nan 8.230 nan 0.000 0.433 465 R N -0.796 119.692 120.500 -0.021 0.000 2.090 465 R HA -0.059 4.279 4.340 -0.002 0.000 0.228 465 R C 2.009 178.312 176.300 0.004 0.000 1.110 465 R CA 1.579 57.667 56.100 -0.018 0.000 0.973 465 R CB -0.214 30.064 30.300 -0.036 0.000 0.869 465 R HN 0.404 nan 8.270 nan 0.000 0.440 466 V N 1.120 121.045 119.914 0.019 0.000 2.453 466 V HA -0.157 3.962 4.120 -0.002 0.000 0.247 466 V C 2.573 178.699 176.094 0.053 0.000 1.048 466 V CA 1.647 63.968 62.300 0.036 0.000 1.049 466 V CB -0.661 31.196 31.823 0.058 0.000 0.672 466 V HN 0.415 nan 8.190 nan 0.000 0.457 467 A N 0.106 122.967 122.820 0.068 0.000 1.883 467 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 467 A C 2.384 180.016 177.584 0.079 0.000 1.186 467 A CA 2.209 54.295 52.037 0.082 0.000 0.624 467 A CB -0.771 18.285 19.000 0.092 0.000 0.822 467 A HN 0.331 nan 8.150 nan 0.000 0.444 468 V N 0.020 119.974 119.914 0.068 0.000 2.407 468 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 468 V C 2.491 178.649 176.094 0.107 0.000 1.055 468 V CA 2.333 64.684 62.300 0.084 0.000 1.049 468 V CB -0.728 31.130 31.823 0.057 0.000 0.662 468 V HN 0.786 nan 8.190 nan 0.000 0.455 469 E N 0.124 120.368 120.200 0.073 0.000 2.152 469 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 469 E C 2.218 178.901 176.600 0.138 0.000 0.983 469 E CA 1.041 57.493 56.400 0.087 0.000 0.818 469 E CB -0.174 29.541 29.700 0.026 0.000 0.758 469 E HN 0.577 nan 8.360 nan 0.000 0.467 470 A N 0.975 123.853 122.820 0.098 0.000 1.898 470 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 470 A C 2.152 179.806 177.584 0.116 0.000 1.181 470 A CA 0.972 53.063 52.037 0.090 0.000 0.620 470 A CB -0.605 18.428 19.000 0.056 0.000 0.819 470 A HN 0.303 nan 8.150 nan 0.000 0.442 471 L N -2.184 119.113 121.223 0.122 0.000 2.083 471 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 471 L C 2.592 179.532 176.870 0.117 0.000 1.083 471 L CA 1.806 56.715 54.840 0.114 0.000 0.752 471 L CB -0.635 41.492 42.059 0.113 0.000 0.899 471 L HN 0.599 nan 8.230 nan 0.000 0.433 472 Y N 0.943 121.265 120.300 0.036 0.000 2.181 472 Y HA -0.298 4.251 4.550 -0.002 0.000 0.288 472 Y C 2.407 178.311 175.900 0.006 0.000 1.146 472 Y CA 1.767 59.880 58.100 0.023 0.000 1.164 472 Y CB -0.126 38.349 38.460 0.026 0.000 0.982 472 Y HN 0.192 nan 8.280 nan 0.000 0.515 473 D N -0.159 120.326 120.400 0.143 0.000 2.178 473 D HA -0.154 4.484 4.640 -0.002 0.000 0.201 473 D C 2.195 178.470 176.300 -0.042 0.000 0.980 473 D CA 1.215 55.243 54.000 0.048 0.000 0.842 473 D CB -0.243 40.622 40.800 0.108 0.000 0.948 473 D HN 0.504 nan 8.370 nan 0.000 0.472 474 A N 1.159 123.993 122.820 0.024 0.000 1.873 474 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 474 A C 2.342 179.881 177.584 -0.075 0.000 1.186 474 A CA 2.078 54.148 52.037 0.055 0.000 0.616 474 A CB -0.674 18.393 19.000 0.111 0.000 0.823 474 A HN 0.227 nan 8.150 nan 0.000 0.442 475 A N -0.398 122.349 122.820 -0.122 0.000 1.972 475 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 475 A C 1.812 179.241 177.584 -0.259 0.000 1.169 475 A CA 2.053 53.984 52.037 -0.176 0.000 0.635 475 A CB -0.632 18.250 19.000 -0.196 0.000 0.810 475 A HN 0.474 nan 8.150 nan 0.000 0.446 476 D N -0.341 119.853 120.400 -0.343 0.000 2.178 476 D HA -0.114 4.524 4.640 -0.002 0.000 0.201 476 D C 0.868 176.979 176.300 -0.315 0.000 0.980 476 D CA 1.388 55.188 54.000 -0.334 0.000 0.842 476 D CB -0.030 40.584 40.800 -0.311 0.000 0.948 476 D HN 0.404 nan 8.370 nan 0.000 0.472 477 D N -1.041 119.097 120.400 -0.436 0.000 2.423 477 D HA 0.050 4.689 4.640 -0.002 0.000 0.212 477 D C -0.328 175.702 176.300 -0.450 0.000 1.060 477 D CA 0.102 53.708 54.000 -0.657 0.000 0.872 477 D CB 0.407 40.277 40.800 -1.551 0.000 1.012 477 D HN 0.152 nan 8.370 nan 0.000 0.503 478 D N -0.209 120.047 120.400 -0.239 0.000 2.440 478 D HA 0.097 4.736 4.640 -0.002 0.000 0.239 478 D C 1.125 177.400 176.300 -0.041 0.000 1.084 478 D CA -0.357 53.627 54.000 -0.027 0.000 0.843 478 D CB 1.351 42.229 40.800 0.130 0.000 1.097 478 D HN -0.177 nan 8.370 nan 0.000 0.531 479 S N 2.534 118.214 115.700 -0.032 0.000 2.469 479 S HA -0.121 4.347 4.470 -0.002 0.000 0.238 479 S C 1.740 176.328 174.600 -0.020 0.000 0.998 479 S CA 0.656 58.834 58.200 -0.036 0.000 0.957 479 S CB -0.113 63.071 63.200 -0.028 0.000 0.764 479 S HN 0.440 nan 8.310 nan 0.000 0.514 480 A N 0.596 123.416 122.820 0.001 0.000 2.251 480 A HA 0.337 4.656 4.320 -0.002 0.000 0.209 480 A C 0.919 178.505 177.584 0.005 0.000 1.187 480 A CA 0.249 52.290 52.037 0.006 0.000 0.823 480 A CB -0.226 18.785 19.000 0.019 0.000 0.846 480 A HN 0.443 nan 8.150 nan 0.000 0.486 481 T N 0.336 114.889 114.554 -0.002 0.000 2.797 481 T HA 0.524 4.873 4.350 -0.002 0.000 0.279 481 T C 0.269 174.949 174.700 -0.033 0.000 0.991 481 T CA -0.014 62.084 62.100 -0.004 0.000 0.979 481 T CB 1.550 70.426 68.868 0.014 0.000 0.943 481 T HN 0.301 nan 8.240 nan 0.000 0.444 482 G N 1.636 110.419 108.800 -0.028 0.000 2.325 482 G HA2 0.543 4.501 3.960 -0.002 0.000 0.298 482 G HA3 0.543 4.501 3.960 -0.002 0.000 0.298 482 G C 0.486 175.355 174.900 -0.052 0.000 1.134 482 G CA -0.592 44.480 45.100 -0.047 0.000 0.876 482 G HN 0.866 nan 8.290 nan 0.000 0.452 483 G N 2.215 110.965 108.800 -0.083 0.000 2.621 483 G HA2 0.568 4.527 3.960 -0.002 0.000 0.271 483 G HA3 0.568 4.527 3.960 -0.002 0.000 0.271 483 G C -2.120 172.759 174.900 -0.035 0.000 1.236 483 G CA -0.971 44.084 45.100 -0.076 0.000 0.958 483 G HN 0.553 nan 8.290 nan 0.000 0.512 484 P HA 0.130 nan 4.420 nan 0.000 0.268 484 P C -1.008 176.186 177.300 -0.177 0.000 1.204 484 P CA -0.009 63.059 63.100 -0.054 0.000 0.768 484 P CB 1.150 32.978 31.700 0.213 0.000 0.842 485 D N 3.113 123.276 120.400 -0.395 0.000 2.454 485 D HA 0.125 4.763 4.640 -0.002 0.000 0.225 485 D C 0.821 176.911 176.300 -0.351 0.000 1.081 485 D CA -0.476 53.352 54.000 -0.285 0.000 0.864 485 D CB 0.513 41.170 40.800 -0.237 0.000 1.040 485 D HN -0.088 nan 8.370 nan 0.000 0.517 486 L N 3.762 124.890 121.223 -0.158 0.000 2.093 486 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 486 L C 2.456 179.309 176.870 -0.028 0.000 1.085 486 L CA 0.835 55.651 54.840 -0.040 0.000 0.755 486 L CB -0.705 41.388 42.059 0.057 0.000 0.904 486 L HN 0.371 nan 8.230 nan 0.000 0.435 487 V N -0.462 119.426 119.914 -0.042 0.000 2.407 487 V HA -0.251 3.867 4.120 -0.002 0.000 0.248 487 V C 2.417 178.492 176.094 -0.033 0.000 1.055 487 V CA 1.681 63.966 62.300 -0.026 0.000 1.049 487 V CB -0.512 31.294 31.823 -0.028 0.000 0.662 487 V HN 0.429 nan 8.190 nan 0.000 0.455 488 R N -0.486 119.973 120.500 -0.069 0.000 2.312 488 R HA 0.277 4.616 4.340 -0.002 0.000 0.205 488 R C 1.510 177.772 176.300 -0.063 0.000 0.904 488 R CA 0.620 56.682 56.100 -0.063 0.000 1.052 488 R CB 0.392 30.647 30.300 -0.075 0.000 1.014 488 R HN 0.551 nan 8.270 nan 0.000 0.503 489 G N 2.124 110.865 108.800 -0.098 0.000 2.221 489 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.265 489 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.265 489 G C -0.020 174.804 174.900 -0.126 0.000 1.041 489 G CA 0.024 45.118 45.100 -0.010 0.000 0.807 489 G HN 0.240 nan 8.290 nan 0.000 0.502 490 I N -0.324 119.980 120.570 -0.443 0.000 2.354 490 I HA 0.699 4.867 4.170 -0.002 0.000 0.292 490 I C 0.047 175.746 176.117 -0.697 0.000 0.989 490 I CA -0.914 60.181 61.300 -0.341 0.000 1.188 490 I CB 0.983 38.870 38.000 -0.188 0.000 1.342 490 I HN -0.021 nan 8.210 nan 0.000 0.457 491 F N 5.367 125.323 119.950 0.011 0.000 2.620 491 F HA 0.585 5.111 4.527 -0.001 0.000 0.320 491 F C -2.281 173.528 175.800 0.014 0.000 1.069 491 F CA -2.492 55.519 58.000 0.018 0.000 0.953 491 F CB 0.971 39.980 39.000 0.016 0.000 1.322 491 F HN 0.193 nan 8.300 nan 0.000 0.479 492 P HA 0.111 nan 4.420 nan 0.000 0.269 492 P C -0.498 176.868 177.300 0.111 0.000 1.217 492 P CA -0.076 63.098 63.100 0.124 0.000 0.783 492 P CB 0.414 32.190 31.700 0.127 0.000 0.898 493 T N -1.394 113.197 114.554 0.062 0.000 2.952 493 T HA 0.833 5.182 4.350 -0.002 0.000 0.286 493 T C -0.655 174.069 174.700 0.039 0.000 1.024 493 T CA -0.803 61.321 62.100 0.040 0.000 1.029 493 T CB 1.556 70.424 68.868 -0.000 0.000 1.094 493 T HN 0.466 nan 8.240 nan 0.000 0.515 494 A N 0.789 123.629 122.820 0.033 0.000 2.604 494 A HA 0.704 5.023 4.320 -0.002 0.000 0.295 494 A C -1.300 176.309 177.584 0.043 0.000 1.067 494 A CA -0.792 51.272 52.037 0.044 0.000 0.683 494 A CB 1.705 20.734 19.000 0.047 0.000 1.281 494 A HN 0.912 nan 8.150 nan 0.000 0.407 495 V N 2.343 122.296 119.914 0.064 0.000 2.656 495 V HA 0.528 4.647 4.120 -0.002 0.000 0.307 495 V C -0.535 175.618 176.094 0.097 0.000 1.051 495 V CA -0.392 61.950 62.300 0.071 0.000 0.893 495 V CB 1.815 33.688 31.823 0.083 0.000 0.999 495 V HN 0.778 nan 8.190 nan 0.000 0.426 496 I N 5.299 125.923 120.570 0.090 0.000 2.404 496 I HA 0.552 4.721 4.170 -0.002 0.000 0.293 496 I C -0.994 175.202 176.117 0.131 0.000 0.992 496 I CA -0.527 60.852 61.300 0.133 0.000 1.149 496 I CB 1.723 39.779 38.000 0.092 0.000 1.315 496 I HN 0.486 nan 8.210 nan 0.000 0.446 497 I N 5.948 126.628 120.570 0.183 0.000 2.466 497 I HA 0.397 4.566 4.170 -0.002 0.000 0.289 497 I C -1.132 175.046 176.117 0.102 0.000 1.026 497 I CA -0.558 60.821 61.300 0.132 0.000 1.078 497 I CB 1.910 40.018 38.000 0.180 0.000 1.249 497 I HN 0.507 nan 8.210 nan 0.000 0.429 498 D N 4.498 124.860 120.400 -0.064 0.000 2.798 498 D HA 0.444 5.083 4.640 -0.002 0.000 0.308 498 D C 0.757 176.582 176.300 -0.791 0.000 1.187 498 D CA -0.506 53.282 54.000 -0.353 0.000 1.033 498 D CB 0.981 41.729 40.800 -0.087 0.000 1.445 498 D HN 0.389 nan 8.370 nan 0.000 0.550 499 A N -0.536 121.692 122.820 -0.985 0.000 2.084 499 A HA -0.164 4.154 4.320 -0.002 0.000 0.221 499 A C 1.194 178.707 177.584 -0.119 0.000 1.161 499 A CA 1.766 53.398 52.037 -0.675 0.000 0.653 499 A CB -0.759 18.081 19.000 -0.267 0.000 0.802 499 A HN 0.531 nan 8.150 nan 0.000 0.457 500 D N -0.894 119.441 120.400 -0.110 0.000 2.328 500 D HA 0.364 5.003 4.640 -0.002 0.000 0.226 500 D C 1.050 177.278 176.300 -0.118 0.000 1.066 500 D CA 1.237 55.210 54.000 -0.045 0.000 0.861 500 D CB 0.164 40.936 40.800 -0.047 0.000 0.912 500 D HN 0.626 nan 8.370 nan 0.000 0.521 501 G N 0.444 109.127 108.800 -0.195 0.000 2.525 501 G HA2 0.117 4.075 3.960 -0.002 0.000 0.685 501 G HA3 0.117 4.075 3.960 -0.002 0.000 0.685 501 G C -0.721 174.040 174.900 -0.232 0.000 1.290 501 G CA -0.511 44.286 45.100 -0.505 0.000 0.915 501 G HN 0.315 nan 8.290 nan 0.000 0.548 502 A N -0.754 121.934 122.820 -0.219 0.000 2.320 502 A HA 0.746 5.065 4.320 -0.002 0.000 0.287 502 A C 0.176 177.734 177.584 -0.044 0.000 1.181 502 A CA 0.008 52.009 52.037 -0.061 0.000 0.831 502 A CB 1.118 20.109 19.000 -0.014 0.000 1.102 502 A HN 1.871 nan 8.150 nan 0.000 0.513 503 V N 3.218 123.128 119.914 -0.006 0.000 2.656 503 V HA 0.257 4.376 4.120 -0.002 0.000 0.307 503 V C -0.566 175.536 176.094 0.014 0.000 1.051 503 V CA -0.910 61.387 62.300 -0.004 0.000 0.893 503 V CB 2.071 33.889 31.823 -0.009 0.000 0.999 503 V HN 0.926 nan 8.190 nan 0.000 0.426 504 D N 2.365 122.771 120.400 0.010 0.000 2.350 504 D HA 0.253 4.892 4.640 -0.002 0.000 0.249 504 D C -0.177 176.128 176.300 0.008 0.000 1.119 504 D CA 0.133 54.141 54.000 0.013 0.000 0.886 504 D CB 2.047 42.853 40.800 0.010 0.000 1.195 504 D HN 0.216 nan 8.370 nan 0.000 0.437 505 V N 4.642 124.562 119.914 0.010 0.000 2.614 505 V HA 0.144 4.262 4.120 -0.002 0.000 0.291 505 V C -1.857 174.233 176.094 -0.007 0.000 1.049 505 V CA -1.282 61.018 62.300 -0.001 0.000 1.038 505 V CB 0.877 32.701 31.823 0.001 0.000 0.980 505 V HN 0.427 nan 8.190 nan 0.000 0.481 506 P HA 0.095 nan 4.420 nan 0.000 0.267 506 P C 0.869 178.150 177.300 -0.032 0.000 1.205 506 P CA -0.072 63.015 63.100 -0.021 0.000 0.765 506 P CB 0.602 32.284 31.700 -0.029 0.000 0.828 507 E N 2.469 122.658 120.200 -0.017 0.000 2.114 507 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 507 E C 1.582 178.114 176.600 -0.114 0.000 1.008 507 E CA 1.996 58.384 56.400 -0.019 0.000 0.810 507 E CB -0.097 29.625 29.700 0.037 0.000 0.739 507 E HN 0.531 nan 8.360 nan 0.000 0.456 508 S N 0.291 115.930 115.700 -0.101 0.000 2.370 508 S HA -0.234 4.235 4.470 -0.002 0.000 0.226 508 S C 2.033 176.526 174.600 -0.178 0.000 1.033 508 S CA 1.286 59.400 58.200 -0.143 0.000 1.011 508 S CB -0.368 62.780 63.200 -0.086 0.000 0.852 508 S HN 0.154 nan 8.310 nan 0.000 0.457 509 R N 1.516 121.937 120.500 -0.131 0.000 2.066 509 R HA 0.205 4.544 4.340 -0.002 0.000 0.232 509 R C 2.113 178.316 176.300 -0.162 0.000 1.131 509 R CA 1.657 57.683 56.100 -0.124 0.000 0.955 509 R CB -1.175 29.075 30.300 -0.084 0.000 0.851 509 R HN 0.580 nan 8.270 nan 0.000 0.432 510 I N 0.538 121.011 120.570 -0.163 0.000 2.208 510 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 510 I C 2.315 178.216 176.117 -0.359 0.000 1.097 510 I CA 1.540 62.742 61.300 -0.163 0.000 1.363 510 I CB -0.414 37.550 38.000 -0.060 0.000 1.051 510 I HN 0.285 nan 8.210 nan 0.000 0.413 511 A N 0.444 122.837 122.820 -0.712 0.000 1.877 511 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 511 A C 2.223 179.499 177.584 -0.514 0.000 1.186 511 A CA 1.865 53.159 52.037 -1.239 0.000 0.620 511 A CB -0.630 17.595 19.000 -1.293 0.000 0.822 511 A HN 0.484 nan 8.150 nan 0.000 0.443 512 E N -0.516 119.496 120.200 -0.314 0.000 2.031 512 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 512 E C 1.892 178.408 176.600 -0.139 0.000 0.994 512 E CA 1.169 57.462 56.400 -0.177 0.000 0.800 512 E CB -0.324 29.296 29.700 -0.134 0.000 0.752 512 E HN 0.378 nan 8.360 nan 0.000 0.447 513 L N 1.030 122.171 121.223 -0.136 0.000 2.012 513 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 513 L C 2.401 179.218 176.870 -0.087 0.000 1.073 513 L CA 1.964 56.745 54.840 -0.097 0.000 0.748 513 L CB -1.391 40.621 42.059 -0.079 0.000 0.891 513 L HN 0.107 nan 8.230 nan 0.000 0.431 514 A N -0.527 122.246 122.820 -0.077 0.000 1.873 514 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 514 A C 2.440 180.010 177.584 -0.024 0.000 1.193 514 A CA 2.020 54.063 52.037 0.010 0.000 0.629 514 A CB -0.547 18.577 19.000 0.207 0.000 0.826 514 A HN 0.401 nan 8.150 nan 0.000 0.447 515 R N -0.593 119.897 120.500 -0.017 0.000 2.091 515 R HA -0.109 4.229 4.340 -0.002 0.000 0.238 515 R C 2.447 178.714 176.300 -0.055 0.000 1.136 515 R CA 1.292 57.385 56.100 -0.012 0.000 0.959 515 R CB -0.513 29.780 30.300 -0.012 0.000 0.856 515 R HN 0.539 nan 8.270 nan 0.000 0.437 516 A N 1.116 123.892 122.820 -0.074 0.000 1.898 516 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 516 A C 2.153 179.671 177.584 -0.110 0.000 1.181 516 A CA 1.176 53.166 52.037 -0.078 0.000 0.620 516 A CB -0.433 18.523 19.000 -0.073 0.000 0.819 516 A HN 0.181 nan 8.150 nan 0.000 0.442 517 I N -0.369 120.108 120.570 -0.156 0.000 2.179 517 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 517 I C 2.300 178.221 176.117 -0.327 0.000 1.088 517 I CA 1.342 62.490 61.300 -0.253 0.000 1.357 517 I CB -0.334 37.453 38.000 -0.355 0.000 1.051 517 I HN 0.300 nan 8.210 nan 0.000 0.409 518 I N 0.414 120.802 120.570 -0.304 0.000 2.179 518 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 518 I C 2.591 178.652 176.117 -0.094 0.000 1.088 518 I CA 1.352 62.527 61.300 -0.208 0.000 1.357 518 I CB -0.318 37.648 38.000 -0.056 0.000 1.051 518 I HN 0.189 nan 8.210 nan 0.000 0.409 519 E N 0.644 120.801 120.200 -0.071 0.000 2.070 519 E HA -0.263 4.086 4.350 -0.002 0.000 0.197 519 E C 2.304 178.877 176.600 -0.045 0.000 1.004 519 E CA 1.852 58.227 56.400 -0.042 0.000 0.805 519 E CB -0.250 29.427 29.700 -0.039 0.000 0.744 519 E HN 0.284 nan 8.360 nan 0.000 0.451 520 S N -0.704 114.955 115.700 -0.067 0.000 2.399 520 S HA -0.134 4.335 4.470 -0.002 0.000 0.231 520 S C 1.819 176.391 174.600 -0.045 0.000 1.022 520 S CA 0.910 59.076 58.200 -0.057 0.000 0.983 520 S CB -0.141 63.016 63.200 -0.071 0.000 0.803 520 S HN 0.141 nan 8.310 nan 0.000 0.480 521 R N 1.341 121.806 120.500 -0.057 0.000 2.161 521 R HA 0.263 4.602 4.340 -0.002 0.000 0.213 521 R C 1.240 177.545 176.300 0.009 0.000 1.055 521 R CA 0.235 56.327 56.100 -0.013 0.000 0.996 521 R CB -1.068 29.241 30.300 0.015 0.000 0.901 521 R HN 0.362 nan 8.270 nan 0.000 0.456 522 S N 0.000 115.701 115.700 0.002 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 522 S CA 0.000 58.206 58.200 0.010 0.000 1.107 522 S CB 0.000 63.205 63.200 0.008 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517