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_C DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.733 174.700 0.055 0.000 1.109 301 T CA 0.000 62.123 62.100 0.038 0.000 1.349 301 T CB 0.000 68.889 68.868 0.035 0.000 0.612 302 T N 2.542 117.131 114.554 0.058 0.000 3.071 302 T HA 0.648 4.998 4.350 -0.000 0.000 0.311 302 T C -0.972 173.772 174.700 0.073 0.000 1.042 302 T CA -0.516 61.628 62.100 0.073 0.000 1.028 302 T CB 0.788 69.708 68.868 0.086 0.000 1.068 302 T HN 0.493 nan 8.240 nan 0.000 0.451 303 I N 3.240 123.859 120.570 0.082 0.000 2.498 303 I HA 0.653 4.823 4.170 -0.000 0.000 0.290 303 I C -0.165 176.014 176.117 0.103 0.000 1.032 303 I CA -1.268 60.086 61.300 0.089 0.000 1.073 303 I CB 1.992 40.048 38.000 0.092 0.000 1.251 303 I HN 0.433 nan 8.210 nan 0.000 0.426 304 V N 2.571 122.550 119.914 0.108 0.000 2.919 304 V HA 1.035 5.154 4.120 -0.000 0.000 0.316 304 V C -0.403 175.772 176.094 0.135 0.000 1.077 304 V CA -0.611 61.762 62.300 0.122 0.000 0.977 304 V CB 1.770 33.661 31.823 0.114 0.000 1.039 304 V HN 0.855 nan 8.190 nan 0.000 0.441 305 A N 3.629 126.541 122.820 0.153 0.000 2.517 305 A HA 0.912 5.232 4.320 -0.000 0.000 0.297 305 A C -1.238 176.455 177.584 0.183 0.000 1.050 305 A CA -0.506 51.628 52.037 0.162 0.000 0.694 305 A CB 1.577 20.671 19.000 0.156 0.000 1.277 305 A HN 2.188 nan 8.150 nan 0.000 0.400 306 L N -1.120 120.224 121.223 0.203 0.000 2.465 306 L HA 0.805 5.144 4.340 -0.000 0.000 0.257 306 L C -0.774 176.253 176.870 0.262 0.000 0.988 306 L CA -0.928 54.060 54.840 0.247 0.000 0.827 306 L CB 1.448 43.698 42.059 0.318 0.000 1.397 306 L HN 0.482 nan 8.230 nan 0.000 0.410 307 K N 1.433 122.000 120.400 0.278 0.000 2.156 307 K HA 0.639 4.959 4.320 -0.000 0.000 0.271 307 K C -1.438 175.341 176.600 0.300 0.000 0.995 307 K CA -0.464 55.945 56.287 0.203 0.000 0.890 307 K CB 1.333 33.914 32.500 0.136 0.000 1.073 307 K HN 0.726 nan 8.250 nan 0.000 0.454 308 Y N -0.041 120.355 120.300 0.159 0.000 2.602 308 Y HA 0.578 5.128 4.550 -0.000 0.000 0.342 308 Y C -2.899 173.052 175.900 0.084 0.000 1.029 308 Y CA -3.782 54.377 58.100 0.099 0.000 1.080 308 Y CB 0.473 38.975 38.460 0.071 0.000 1.284 308 Y HN 0.398 nan 8.280 nan 0.000 0.485 309 P HA 0.187 nan 4.420 nan 0.000 0.262 309 P C 0.621 177.942 177.300 0.034 0.000 1.199 309 P CA 2.149 65.296 63.100 0.079 0.000 0.763 309 P CB 0.653 32.426 31.700 0.123 0.000 0.790 310 G N 2.071 110.844 108.800 -0.045 0.000 2.159 310 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.256 310 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.256 310 G C 0.376 175.213 174.900 -0.104 0.000 0.977 310 G CA -0.230 44.882 45.100 0.020 0.000 0.652 310 G HN 0.966 nan 8.290 nan 0.000 0.531 311 G N -2.306 106.147 108.800 -0.580 0.000 2.488 311 G HA2 0.790 4.750 3.960 -0.000 0.000 0.301 311 G HA3 0.790 4.750 3.960 -0.000 0.000 0.301 311 G C -0.885 173.608 174.900 -0.678 0.000 1.339 311 G CA 0.529 45.249 45.100 -0.633 0.000 0.803 311 G HN 1.664 nan 8.290 nan 0.000 0.482 312 V N -2.615 117.204 119.914 -0.159 0.000 3.040 312 V HA 0.912 5.031 4.120 -0.000 0.000 0.312 312 V C -0.651 175.600 176.094 0.262 0.000 1.115 312 V CA -1.164 61.174 62.300 0.063 0.000 0.998 312 V CB 1.293 33.168 31.823 0.087 0.000 1.042 312 V HN 1.533 nan 8.190 nan 0.000 0.433 313 V N 4.070 124.149 119.914 0.276 0.000 2.709 313 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 313 V C -0.816 175.386 176.094 0.180 0.000 1.062 313 V CA -0.560 61.881 62.300 0.235 0.000 0.901 313 V CB 1.876 33.837 31.823 0.230 0.000 1.003 313 V HN 1.139 nan 8.190 nan 0.000 0.425 314 M N 6.304 125.992 119.600 0.148 0.000 2.393 314 M HA 0.892 5.371 4.480 -0.000 0.000 0.299 314 M C -1.060 175.304 176.300 0.106 0.000 1.103 314 M CA -0.396 54.984 55.300 0.133 0.000 0.910 314 M CB 1.882 34.565 32.600 0.139 0.000 1.659 314 M HN 0.951 nan 8.290 nan 0.000 0.445 315 A N 2.930 125.809 122.820 0.100 0.000 2.486 315 A HA 0.944 5.264 4.320 -0.000 0.000 0.300 315 A C -0.871 176.758 177.584 0.075 0.000 1.048 315 A CA -0.461 51.624 52.037 0.081 0.000 0.696 315 A CB 1.848 20.898 19.000 0.083 0.000 1.278 315 A HN 0.958 nan 8.150 nan 0.000 0.405 316 G N 0.694 109.528 108.800 0.057 0.000 2.619 316 G HA2 0.601 4.561 3.960 -0.000 0.000 0.296 316 G HA3 0.601 4.561 3.960 -0.000 0.000 0.296 316 G C -0.910 174.016 174.900 0.043 0.000 1.334 316 G CA -0.277 44.853 45.100 0.050 0.000 0.934 316 G HN 0.879 nan 8.290 nan 0.000 0.476 317 D N -0.750 119.674 120.400 0.040 0.000 2.447 317 D HA 0.230 4.870 4.640 -0.000 0.000 0.265 317 D C 0.152 176.458 176.300 0.011 0.000 1.250 317 D CA -0.523 53.494 54.000 0.029 0.000 1.046 317 D CB 1.247 42.061 40.800 0.024 0.000 1.095 317 D HN 0.243 nan 8.370 nan 0.000 0.555 318 R N -0.834 119.665 120.500 -0.002 0.000 2.535 318 R HA 0.162 4.502 4.340 -0.000 0.000 0.323 318 R C 0.646 176.936 176.300 -0.016 0.000 0.979 318 R CA -0.458 55.634 56.100 -0.013 0.000 1.120 318 R CB -0.037 30.249 30.300 -0.023 0.000 1.306 318 R HN 0.470 nan 8.270 nan 0.000 0.540 319 R N 1.024 121.516 120.500 -0.013 0.000 2.531 319 R HA 0.286 4.626 4.340 -0.000 0.000 0.273 319 R C -0.585 175.711 176.300 -0.007 0.000 1.070 319 R CA 0.098 56.189 56.100 -0.015 0.000 1.112 319 R CB 0.948 31.237 30.300 -0.018 0.000 1.049 319 R HN -0.040 nan 8.270 nan 0.000 0.508 320 S N 1.529 117.224 115.700 -0.009 0.000 2.571 320 S HA 0.494 4.964 4.470 -0.000 0.000 0.284 320 S C -1.252 173.344 174.600 -0.007 0.000 1.128 320 S CA -0.549 57.648 58.200 -0.005 0.000 0.970 320 S CB 1.508 64.705 63.200 -0.004 0.000 1.039 320 S HN 0.744 nan 8.310 nan 0.000 0.485 321 T N 1.545 116.096 114.554 -0.006 0.000 2.906 321 T HA 0.686 5.036 4.350 -0.000 0.000 0.295 321 T C -1.035 173.661 174.700 -0.006 0.000 1.075 321 T CA -0.770 61.326 62.100 -0.007 0.000 1.005 321 T CB 1.796 70.661 68.868 -0.005 0.000 1.136 321 T HN 0.473 nan 8.240 nan 0.000 0.498 322 Q N 0.710 120.506 119.800 -0.007 0.000 2.616 322 Q HA 0.552 4.891 4.340 -0.000 0.000 0.250 322 Q C 0.629 176.625 176.000 -0.006 0.000 0.991 322 Q CA 0.747 56.546 55.803 -0.007 0.000 0.707 322 Q CB 0.305 29.039 28.738 -0.007 0.000 1.247 322 Q HN 1.461 nan 8.270 nan 0.000 0.491 323 G N 3.352 112.149 108.800 -0.005 0.000 2.536 323 G HA2 -0.428 3.531 3.960 -0.000 0.000 0.280 323 G HA3 -0.428 3.531 3.960 -0.000 0.000 0.280 323 G C 0.708 175.606 174.900 -0.004 0.000 1.152 323 G CA 0.390 45.488 45.100 -0.004 0.000 0.970 323 G HN 0.633 nan 8.290 nan 0.000 0.549 324 N N 0.440 119.137 118.700 -0.005 0.000 2.424 324 N HA 0.217 4.957 4.740 -0.000 0.000 0.178 324 N C 1.015 176.519 175.510 -0.010 0.000 1.060 324 N CA -0.016 53.030 53.050 -0.007 0.000 0.901 324 N CB -0.021 38.462 38.487 -0.007 0.000 0.979 324 N HN 0.453 nan 8.380 nan 0.000 0.451 325 M N 1.351 120.946 119.600 -0.009 0.000 2.217 325 M HA 0.202 4.681 4.480 -0.000 0.000 0.354 325 M C -0.269 176.024 176.300 -0.012 0.000 1.225 325 M CA 0.024 55.318 55.300 -0.011 0.000 1.137 325 M CB 1.433 34.028 32.600 -0.009 0.000 1.576 325 M HN -0.062 nan 8.290 nan 0.000 0.461 326 I N 2.441 123.003 120.570 -0.014 0.000 2.379 326 I HA 0.011 4.181 4.170 -0.000 0.000 0.290 326 I C 0.999 177.107 176.117 -0.014 0.000 1.063 326 I CA 0.090 61.380 61.300 -0.016 0.000 1.351 326 I CB 0.910 38.897 38.000 -0.021 0.000 1.410 326 I HN 0.839 nan 8.210 nan 0.000 0.505 327 S N 3.356 119.049 115.700 -0.012 0.000 2.523 327 S HA 0.335 4.805 4.470 -0.000 0.000 0.217 327 S C 0.569 175.163 174.600 -0.010 0.000 0.996 327 S CA -0.190 58.004 58.200 -0.010 0.000 0.921 327 S CB 0.697 63.892 63.200 -0.008 0.000 0.829 327 S HN 0.701 nan 8.310 nan 0.000 0.495 328 G N 0.210 109.003 108.800 -0.012 0.000 2.746 328 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 328 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 328 G C -0.275 174.614 174.900 -0.019 0.000 1.426 328 G CA -0.880 44.213 45.100 -0.012 0.000 0.989 328 G HN 0.082 nan 8.290 nan 0.000 0.520 329 R N 0.025 120.512 120.500 -0.022 0.000 2.453 329 R HA 0.146 4.486 4.340 -0.000 0.000 0.233 329 R C 0.042 176.321 176.300 -0.035 0.000 0.895 329 R CA 0.311 56.391 56.100 -0.033 0.000 1.028 329 R CB 1.091 31.367 30.300 -0.040 0.000 1.255 329 R HN 0.623 nan 8.270 nan 0.000 0.571 330 D N 0.393 120.779 120.400 -0.024 0.000 2.740 330 D HA 0.050 4.690 4.640 -0.000 0.000 0.301 330 D C -0.107 176.184 176.300 -0.015 0.000 1.408 330 D CA -0.230 53.757 54.000 -0.020 0.000 0.808 330 D CB 0.180 40.971 40.800 -0.015 0.000 1.128 330 D HN -0.250 nan 8.370 nan 0.000 0.465 331 V N 1.094 121.000 119.914 -0.014 0.000 2.655 331 V HA 0.130 4.250 4.120 -0.000 0.000 0.300 331 V C 0.885 176.960 176.094 -0.033 0.000 1.044 331 V CA -0.062 62.231 62.300 -0.012 0.000 1.095 331 V CB 0.515 32.337 31.823 -0.002 0.000 0.952 331 V HN 0.100 nan 8.190 nan 0.000 0.485 332 R N 3.993 124.456 120.500 -0.061 0.000 2.207 332 R HA 0.347 4.686 4.340 -0.000 0.000 0.334 332 R C 0.439 176.592 176.300 -0.244 0.000 1.013 332 R CA -0.374 55.639 56.100 -0.145 0.000 0.858 332 R CB 1.016 31.212 30.300 -0.174 0.000 1.094 332 R HN 0.639 nan 8.270 nan 0.000 0.457 333 K N 1.094 121.380 120.400 -0.191 0.000 2.353 333 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 333 K C -0.066 176.429 176.600 -0.176 0.000 1.031 333 K CA 0.186 56.392 56.287 -0.136 0.000 1.079 333 K CB 1.046 33.541 32.500 -0.009 0.000 0.857 333 K HN 0.195 nan 8.250 nan 0.000 0.535 334 V N 2.146 121.898 119.914 -0.269 0.000 2.384 334 V HA 0.294 4.413 4.120 -0.000 0.000 0.287 334 V C -1.006 174.944 176.094 -0.239 0.000 1.020 334 V CA -0.832 61.392 62.300 -0.126 0.000 0.850 334 V CB 0.413 32.224 31.823 -0.018 0.000 0.987 334 V HN 0.056 nan 8.190 nan 0.000 0.436 335 Y N 3.772 124.121 120.300 0.081 0.000 2.429 335 Y HA 0.583 5.133 4.550 -0.000 0.000 0.342 335 Y C 0.339 176.289 175.900 0.084 0.000 1.004 335 Y CA -0.933 57.214 58.100 0.077 0.000 1.075 335 Y CB 1.775 40.285 38.460 0.084 0.000 1.214 335 Y HN 0.435 nan 8.280 nan 0.000 0.455 336 I N 3.060 123.766 120.570 0.227 0.000 2.308 336 I HA 0.037 4.207 4.170 -0.000 0.000 0.293 336 I C 0.550 176.757 176.117 0.149 0.000 1.078 336 I CA 0.222 61.612 61.300 0.150 0.000 1.292 336 I CB 0.962 39.014 38.000 0.087 0.000 1.423 336 I HN 0.865 nan 8.210 nan 0.000 0.493 337 T N 3.945 118.587 114.554 0.147 0.000 2.851 337 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 337 T C 0.266 174.978 174.700 0.021 0.000 1.043 337 T CA 0.863 63.016 62.100 0.088 0.000 1.140 337 T CB -0.120 68.816 68.868 0.113 0.000 0.872 337 T HN 0.812 nan 8.240 nan 0.000 0.446 338 D N -0.753 119.672 120.400 0.041 0.000 2.825 338 D HA 0.189 4.828 4.640 -0.000 0.000 0.327 338 D C -0.238 176.067 176.300 0.008 0.000 1.277 338 D CA -0.682 53.332 54.000 0.023 0.000 0.950 338 D CB 0.039 40.857 40.800 0.029 0.000 1.438 338 D HN -0.268 nan 8.370 nan 0.000 0.526 339 D N -1.283 119.094 120.400 -0.038 0.000 2.265 339 D HA -0.133 4.506 4.640 -0.000 0.000 0.208 339 D C 0.221 176.237 176.300 -0.473 0.000 0.977 339 D CA 1.439 55.288 54.000 -0.252 0.000 0.871 339 D CB 0.114 40.722 40.800 -0.320 0.000 0.925 339 D HN 0.362 nan 8.370 nan 0.000 0.485 340 Y N -0.576 119.774 120.300 0.083 0.000 2.707 340 Y HA 0.211 4.761 4.550 -0.000 0.000 0.249 340 Y C 0.040 176.037 175.900 0.162 0.000 1.166 340 Y CA -0.230 57.940 58.100 0.116 0.000 1.184 340 Y CB 0.964 39.504 38.460 0.133 0.000 1.240 340 Y HN -0.295 nan 8.280 nan 0.000 0.547 341 T N 0.409 115.107 114.554 0.240 0.000 2.909 341 T HA 0.858 5.207 4.350 -0.000 0.000 0.299 341 T C -0.845 173.982 174.700 0.212 0.000 1.073 341 T CA -0.792 61.469 62.100 0.268 0.000 0.999 341 T CB 2.074 71.109 68.868 0.279 0.000 1.098 341 T HN 0.071 nan 8.240 nan 0.000 0.477 342 A N 1.591 124.554 122.820 0.238 0.000 2.449 342 A HA 0.858 5.177 4.320 -0.000 0.000 0.302 342 A C -0.510 177.220 177.584 0.244 0.000 1.048 342 A CA -0.774 51.394 52.037 0.218 0.000 0.708 342 A CB 1.657 20.763 19.000 0.177 0.000 1.274 342 A HN 0.690 nan 8.150 nan 0.000 0.410 343 T N 0.736 115.444 114.554 0.257 0.000 2.876 343 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 343 T C 0.005 174.855 174.700 0.249 0.000 1.014 343 T CA -0.142 62.099 62.100 0.235 0.000 0.986 343 T CB 1.871 70.872 68.868 0.222 0.000 1.021 343 T HN 1.242 nan 8.240 nan 0.000 0.458 344 G N 2.130 111.043 108.800 0.189 0.000 2.609 344 G HA2 0.714 4.674 3.960 -0.000 0.000 0.308 344 G HA3 0.714 4.674 3.960 -0.000 0.000 0.308 344 G C -0.997 173.991 174.900 0.148 0.000 1.369 344 G CA -0.605 44.597 45.100 0.170 0.000 0.958 344 G HN 0.729 nan 8.290 nan 0.000 0.499 345 I N 1.457 122.122 120.570 0.159 0.000 2.509 345 I HA 0.670 4.840 4.170 -0.000 0.000 0.293 345 I C 0.338 176.504 176.117 0.082 0.000 1.020 345 I CA -1.008 60.360 61.300 0.113 0.000 1.088 345 I CB 2.244 40.314 38.000 0.117 0.000 1.267 345 I HN 0.571 nan 8.210 nan 0.000 0.430 346 A N 3.681 126.535 122.820 0.057 0.000 2.313 346 A HA 1.008 5.327 4.320 -0.000 0.000 0.323 346 A C 0.258 177.846 177.584 0.005 0.000 1.133 346 A CA 0.062 52.122 52.037 0.038 0.000 0.847 346 A CB 1.302 20.331 19.000 0.049 0.000 1.308 346 A HN 1.204 nan 8.150 nan 0.000 0.475 347 G N -0.855 107.944 108.800 -0.001 0.000 2.445 347 G HA2 0.020 3.980 3.960 -0.000 0.000 0.212 347 G HA3 0.020 3.980 3.960 -0.000 0.000 0.212 347 G C -0.031 174.845 174.900 -0.040 0.000 1.217 347 G CA -0.154 44.932 45.100 -0.024 0.000 1.002 347 G HN 1.435 nan 8.290 nan 0.000 0.574 348 T N 2.174 116.686 114.554 -0.070 0.000 2.761 348 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 348 T C 1.834 176.483 174.700 -0.085 0.000 0.931 348 T CA 1.149 63.204 62.100 -0.074 0.000 1.164 348 T CB 0.898 69.712 68.868 -0.090 0.000 0.876 348 T HN 1.710 nan 8.240 nan 0.000 0.534 349 A N 4.376 127.168 122.820 -0.047 0.000 1.915 349 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 349 A C 2.582 180.140 177.584 -0.044 0.000 1.198 349 A CA 2.167 54.187 52.037 -0.029 0.000 0.647 349 A CB -1.140 17.855 19.000 -0.008 0.000 0.825 349 A HN 0.928 nan 8.150 nan 0.000 0.456 350 A N -0.941 121.847 122.820 -0.054 0.000 1.908 350 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 350 A C 2.259 179.780 177.584 -0.106 0.000 1.181 350 A CA 2.011 54.013 52.037 -0.057 0.000 0.627 350 A CB -0.964 18.006 19.000 -0.050 0.000 0.818 350 A HN 0.514 nan 8.150 nan 0.000 0.445 351 V N -0.246 119.559 119.914 -0.181 0.000 2.358 351 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 351 V C 3.037 178.858 176.094 -0.455 0.000 1.047 351 V CA 1.725 63.812 62.300 -0.356 0.000 1.035 351 V CB -1.332 30.213 31.823 -0.463 0.000 0.658 351 V HN 0.614 nan 8.190 nan 0.000 0.452 352 A N 0.113 122.758 122.820 -0.292 0.000 1.883 352 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 352 A C 2.413 179.975 177.584 -0.037 0.000 1.186 352 A CA 2.336 54.280 52.037 -0.156 0.000 0.624 352 A CB -0.776 18.202 19.000 -0.037 0.000 0.822 352 A HN 0.335 nan 8.150 nan 0.000 0.444 353 V N -0.018 119.885 119.914 -0.018 0.000 2.295 353 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 353 V C 2.548 178.611 176.094 -0.052 0.000 1.049 353 V CA 2.322 64.618 62.300 -0.008 0.000 1.024 353 V CB -0.782 31.064 31.823 0.037 0.000 0.648 353 V HN 0.794 nan 8.190 nan 0.000 0.447 354 E N -0.253 119.936 120.200 -0.019 0.000 2.070 354 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 354 E C 2.203 178.894 176.600 0.152 0.000 1.004 354 E CA 1.729 58.153 56.400 0.040 0.000 0.805 354 E CB -0.179 29.547 29.700 0.042 0.000 0.744 354 E HN 0.462 nan 8.360 nan 0.000 0.451 355 F N 0.916 120.812 119.950 -0.090 0.000 2.065 355 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 355 F C 2.551 178.285 175.800 -0.109 0.000 1.112 355 F CA 1.206 59.144 58.000 -0.103 0.000 1.212 355 F CB -1.382 37.541 39.000 -0.129 0.000 0.975 355 F HN 0.149 nan 8.300 nan 0.000 0.476 356 A N -0.447 122.385 122.820 0.020 0.000 1.908 356 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 356 A C 2.385 179.869 177.584 -0.166 0.000 1.181 356 A CA 1.904 53.839 52.037 -0.170 0.000 0.627 356 A CB -0.796 17.781 19.000 -0.705 0.000 0.818 356 A HN 0.332 nan 8.150 nan 0.000 0.445 357 R N -1.124 119.269 120.500 -0.179 0.000 2.062 357 R HA -0.092 4.247 4.340 -0.000 0.000 0.231 357 R C 2.056 178.335 176.300 -0.036 0.000 1.136 357 R CA 1.571 57.603 56.100 -0.114 0.000 0.948 357 R CB -0.430 29.819 30.300 -0.085 0.000 0.845 357 R HN 0.409 nan 8.270 nan 0.000 0.430 358 L N -0.015 121.209 121.223 0.003 0.000 2.017 358 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 358 L C 1.998 178.883 176.870 0.024 0.000 1.073 358 L CA 1.769 56.613 54.840 0.007 0.000 0.745 358 L CB -0.958 41.111 42.059 0.017 0.000 0.894 358 L HN 0.248 nan 8.230 nan 0.000 0.432 359 Y N 0.244 120.473 120.300 -0.119 0.000 2.128 359 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 359 Y C 2.379 178.232 175.900 -0.078 0.000 1.154 359 Y CA 1.750 59.773 58.100 -0.129 0.000 1.149 359 Y CB -0.752 37.613 38.460 -0.159 0.000 0.976 359 Y HN 0.255 nan 8.280 nan 0.000 0.505 360 A N -0.982 121.780 122.820 -0.096 0.000 1.930 360 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 360 A C 2.417 179.932 177.584 -0.115 0.000 1.175 360 A CA 1.821 53.764 52.037 -0.158 0.000 0.627 360 A CB -1.266 17.698 19.000 -0.061 0.000 0.815 360 A HN 0.320 nan 8.150 nan 0.000 0.443 361 V N 0.121 119.995 119.914 -0.066 0.000 2.295 361 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 361 V C 2.557 178.639 176.094 -0.020 0.000 1.049 361 V CA 2.382 64.661 62.300 -0.035 0.000 1.024 361 V CB -0.674 31.126 31.823 -0.039 0.000 0.648 361 V HN 0.827 nan 8.190 nan 0.000 0.447 362 E N -0.252 119.915 120.200 -0.055 0.000 2.085 362 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 362 E C 2.152 178.753 176.600 0.003 0.000 0.994 362 E CA 1.386 57.776 56.400 -0.016 0.000 0.801 362 E CB -0.106 29.573 29.700 -0.035 0.000 0.743 362 E HN 0.385 nan 8.360 nan 0.000 0.453 363 L N 1.386 122.518 121.223 -0.151 0.000 2.017 363 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 363 L C 2.413 179.288 176.870 0.008 0.000 1.073 363 L CA 2.071 56.824 54.840 -0.145 0.000 0.745 363 L CB -0.730 41.137 42.059 -0.321 0.000 0.894 363 L HN 0.256 nan 8.230 nan 0.000 0.432 364 E N -1.852 118.354 120.200 0.009 0.000 2.152 364 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 364 E C 2.168 178.823 176.600 0.092 0.000 0.983 364 E CA 0.767 57.195 56.400 0.047 0.000 0.818 364 E CB 0.009 29.725 29.700 0.028 0.000 0.758 364 E HN 0.571 nan 8.360 nan 0.000 0.467 365 H N -0.849 118.229 119.070 0.014 0.000 2.353 365 H HA -0.189 4.366 4.556 -0.000 0.000 0.300 365 H C 1.720 177.070 175.328 0.036 0.000 1.090 365 H CA 2.153 58.211 56.048 0.017 0.000 1.327 365 H CB -0.316 29.454 29.762 0.015 0.000 1.383 365 H HN 0.286 nan 8.280 nan 0.000 0.508 366 Y N 1.007 121.300 120.300 -0.012 0.000 2.181 366 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 366 Y C 2.679 178.532 175.900 -0.078 0.000 1.146 366 Y CA 2.040 60.102 58.100 -0.064 0.000 1.164 366 Y CB -0.158 38.288 38.460 -0.024 0.000 0.982 366 Y HN 0.369 nan 8.280 nan 0.000 0.515 367 E N 0.112 120.393 120.200 0.135 0.000 2.058 367 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 367 E C 2.034 178.605 176.600 -0.049 0.000 0.997 367 E CA 1.688 58.131 56.400 0.072 0.000 0.801 367 E CB -0.054 29.698 29.700 0.088 0.000 0.746 367 E HN 0.432 nan 8.360 nan 0.000 0.450 368 K N -0.147 120.208 120.400 -0.075 0.000 2.097 368 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 368 K C 2.036 178.535 176.600 -0.169 0.000 1.050 368 K CA 0.629 56.857 56.287 -0.100 0.000 0.938 368 K CB -0.024 32.428 32.500 -0.080 0.000 0.718 368 K HN 0.076 nan 8.250 nan 0.000 0.442 369 L N 1.128 122.184 121.223 -0.278 0.000 2.072 369 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 369 L C 1.567 178.256 176.870 -0.301 0.000 1.079 369 L CA 1.865 56.511 54.840 -0.323 0.000 0.752 369 L CB -0.176 41.608 42.059 -0.458 0.000 0.906 369 L HN 0.111 nan 8.230 nan 0.000 0.436 370 E N -1.257 118.712 120.200 -0.385 0.000 2.481 370 E HA 0.228 4.578 4.350 -0.000 0.000 0.198 370 E C 1.549 178.051 176.600 -0.163 0.000 1.027 370 E CA 0.673 56.873 56.400 -0.333 0.000 0.900 370 E CB 0.236 29.581 29.700 -0.592 0.000 0.993 370 E HN 0.406 nan 8.360 nan 0.000 0.482 371 G N 1.159 109.888 108.800 -0.118 0.000 2.189 371 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 371 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 371 G C 0.286 175.188 174.900 0.003 0.000 0.975 371 G CA 0.742 45.814 45.100 -0.047 0.000 0.644 371 G HN 0.316 nan 8.290 nan 0.000 0.537 372 V N 0.473 120.405 119.914 0.030 0.000 2.971 372 V HA 0.785 4.904 4.120 -0.000 0.000 0.309 372 V C -2.383 173.824 176.094 0.188 0.000 1.130 372 V CA -1.833 60.528 62.300 0.102 0.000 0.964 372 V CB 2.412 34.296 31.823 0.101 0.000 1.029 372 V HN 0.033 nan 8.190 nan 0.000 0.427 373 P HA 0.260 nan 4.420 nan 0.000 0.272 373 P C -0.817 176.591 177.300 0.180 0.000 1.230 373 P CA -0.341 62.874 63.100 0.192 0.000 0.788 373 P CB 0.386 32.181 31.700 0.158 0.000 0.949 374 L N 1.840 123.088 121.223 0.043 0.000 2.467 374 L HA 0.168 4.507 4.340 -0.000 0.000 0.270 374 L C 0.914 177.760 176.870 -0.040 0.000 1.205 374 L CA 0.597 55.315 54.840 -0.203 0.000 0.828 374 L CB -0.321 41.492 42.059 -0.409 0.000 1.101 374 L HN 0.515 nan 8.230 nan 0.000 0.479 375 T N 0.209 114.731 114.554 -0.053 0.000 2.813 375 T HA 0.040 4.389 4.350 -0.000 0.000 0.297 375 T C 1.143 175.866 174.700 0.038 0.000 1.036 375 T CA -0.096 62.036 62.100 0.054 0.000 1.044 375 T CB 0.111 68.983 68.868 0.007 0.000 0.993 375 T HN 0.422 nan 8.240 nan 0.000 0.535 376 F N 1.629 121.572 119.950 -0.012 0.000 2.161 376 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 376 F C 2.564 178.310 175.800 -0.091 0.000 1.089 376 F CA 1.565 59.542 58.000 -0.038 0.000 1.282 376 F CB -0.993 37.986 39.000 -0.037 0.000 1.010 376 F HN 0.774 nan 8.300 nan 0.000 0.485 377 A N -0.039 122.720 122.820 -0.101 0.000 1.933 377 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 377 A C 2.518 179.906 177.584 -0.325 0.000 1.175 377 A CA 1.563 53.450 52.037 -0.249 0.000 0.628 377 A CB -1.727 17.199 19.000 -0.123 0.000 0.814 377 A HN 0.471 nan 8.150 nan 0.000 0.444 378 G N -0.228 108.426 108.800 -0.244 0.000 2.418 378 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 378 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 378 G C 1.658 176.391 174.900 -0.278 0.000 1.158 378 G CA 1.065 46.012 45.100 -0.255 0.000 0.771 378 G HN 0.577 nan 8.290 nan 0.000 0.545 379 K N -0.060 120.154 120.400 -0.310 0.000 2.063 379 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 379 K C 2.416 178.884 176.600 -0.219 0.000 1.048 379 K CA 1.039 57.179 56.287 -0.245 0.000 0.928 379 K CB -0.260 32.055 32.500 -0.308 0.000 0.713 379 K HN 0.325 nan 8.250 nan 0.000 0.442 380 I N 1.302 121.588 120.570 -0.473 0.000 2.179 380 I HA -0.306 3.863 4.170 -0.000 0.000 0.242 380 I C 2.270 178.176 176.117 -0.352 0.000 1.088 380 I CA 1.190 62.223 61.300 -0.445 0.000 1.357 380 I CB -0.367 37.151 38.000 -0.803 0.000 1.051 380 I HN 0.223 nan 8.210 nan 0.000 0.409 381 N N 0.851 119.313 118.700 -0.397 0.000 2.120 381 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 381 N C 1.980 177.419 175.510 -0.118 0.000 1.024 381 N CA 1.297 54.198 53.050 -0.249 0.000 0.852 381 N CB 0.031 38.401 38.487 -0.195 0.000 1.003 381 N HN 0.059 nan 8.380 nan 0.000 0.424 382 R N 0.020 120.460 120.500 -0.099 0.000 2.081 382 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 382 R C 1.930 178.182 176.300 -0.081 0.000 1.131 382 R CA 0.626 56.703 56.100 -0.038 0.000 0.960 382 R CB -1.146 29.168 30.300 0.025 0.000 0.856 382 R HN 0.323 nan 8.270 nan 0.000 0.436 383 L N 0.827 121.950 121.223 -0.165 0.000 2.056 383 L HA -0.030 4.309 4.340 -0.000 0.000 0.207 383 L C 2.197 178.814 176.870 -0.422 0.000 1.078 383 L CA 1.945 56.440 54.840 -0.576 0.000 0.749 383 L CB -0.838 40.653 42.059 -0.946 0.000 0.901 383 L HN 0.130 nan 8.230 nan 0.000 0.433 384 A N -0.481 122.299 122.820 -0.067 0.000 1.933 384 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 384 A C 2.283 179.886 177.584 0.031 0.000 1.175 384 A CA 1.988 54.126 52.037 0.167 0.000 0.628 384 A CB -0.808 18.424 19.000 0.387 0.000 0.814 384 A HN 0.503 nan 8.150 nan 0.000 0.444 385 I N -1.206 119.346 120.570 -0.030 0.000 2.315 385 I HA -0.259 3.910 4.170 -0.000 0.000 0.248 385 I C 2.693 178.748 176.117 -0.103 0.000 1.117 385 I CA 1.558 62.837 61.300 -0.035 0.000 1.404 385 I CB -0.206 37.774 38.000 -0.033 0.000 1.071 385 I HN 0.425 nan 8.210 nan 0.000 0.419 386 M N 0.243 119.707 119.600 -0.225 0.000 2.086 386 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 386 M C 2.292 178.367 176.300 -0.374 0.000 1.067 386 M CA 1.783 56.849 55.300 -0.388 0.000 1.116 386 M CB 0.028 32.235 32.600 -0.656 0.000 1.348 386 M HN 0.037 nan 8.290 nan 0.000 0.407 387 V N 0.173 119.903 119.914 -0.307 0.000 2.295 387 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 387 V C 2.359 178.485 176.094 0.053 0.000 1.049 387 V CA 2.167 64.435 62.300 -0.054 0.000 1.024 387 V CB -0.896 30.923 31.823 -0.006 0.000 0.648 387 V HN 0.513 nan 8.190 nan 0.000 0.447 388 R N 1.491 122.012 120.500 0.034 0.000 2.091 388 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 388 R C 2.156 178.482 176.300 0.044 0.000 1.136 388 R CA 2.032 58.163 56.100 0.052 0.000 0.959 388 R CB -1.261 29.070 30.300 0.051 0.000 0.856 388 R HN 0.447 nan 8.270 nan 0.000 0.437 389 G N -0.725 108.088 108.800 0.022 0.000 2.498 389 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 389 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 389 G C 1.208 176.150 174.900 0.069 0.000 1.119 389 G CA 0.802 45.920 45.100 0.031 0.000 0.766 389 G HN 0.508 nan 8.290 nan 0.000 0.552 390 N N -0.469 118.303 118.700 0.120 0.000 2.270 390 N HA 0.127 4.866 4.740 -0.000 0.000 0.198 390 N C 1.738 177.306 175.510 0.097 0.000 1.117 390 N CA -0.223 52.920 53.050 0.155 0.000 0.845 390 N CB 0.014 38.704 38.487 0.338 0.000 0.980 390 N HN 0.157 nan 8.380 nan 0.000 0.486 391 L N 0.329 121.597 121.223 0.076 0.000 2.046 391 L HA 0.064 4.403 4.340 -0.000 0.000 0.208 391 L C 2.051 178.943 176.870 0.037 0.000 1.077 391 L CA 1.906 56.779 54.840 0.055 0.000 0.747 391 L CB -0.825 41.262 42.059 0.048 0.000 0.896 391 L HN 0.193 nan 8.230 nan 0.000 0.432 392 A N -0.480 122.359 122.820 0.033 0.000 1.902 392 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 392 A C 2.449 180.044 177.584 0.017 0.000 1.181 392 A CA 1.746 53.796 52.037 0.022 0.000 0.623 392 A CB -1.185 17.827 19.000 0.020 0.000 0.818 392 A HN 0.579 nan 8.150 nan 0.000 0.443 393 A N -0.153 122.680 122.820 0.021 0.000 1.933 393 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 393 A C 2.477 180.061 177.584 -0.001 0.000 1.175 393 A CA 1.979 54.021 52.037 0.009 0.000 0.628 393 A CB -0.956 18.050 19.000 0.010 0.000 0.814 393 A HN 1.058 nan 8.150 nan 0.000 0.444 394 A N -0.516 122.308 122.820 0.007 0.000 1.933 394 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 394 A C 2.194 179.778 177.584 0.001 0.000 1.175 394 A CA 1.752 53.788 52.037 -0.001 0.000 0.628 394 A CB -0.543 18.467 19.000 0.017 0.000 0.814 394 A HN 0.536 nan 8.150 nan 0.000 0.444 395 M N -0.878 118.726 119.600 0.007 0.000 2.374 395 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 395 M C 1.130 177.430 176.300 0.001 0.000 1.067 395 M CA 0.843 56.146 55.300 0.005 0.000 1.103 395 M CB -0.027 32.578 32.600 0.008 0.000 1.402 395 M HN 0.280 nan 8.290 nan 0.000 0.444 396 Q N -0.208 119.591 119.800 -0.002 0.000 2.222 396 Q HA 0.224 4.563 4.340 -0.000 0.000 0.206 396 Q C 0.968 176.962 176.000 -0.009 0.000 0.877 396 Q CA 0.412 56.212 55.803 -0.004 0.000 0.958 396 Q CB 0.642 29.378 28.738 -0.003 0.000 1.075 396 Q HN 0.670 nan 8.270 nan 0.000 0.483 397 G N 0.667 109.459 108.800 -0.012 0.000 2.141 397 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 397 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 397 G C 0.357 175.239 174.900 -0.031 0.000 0.984 397 G CA -0.100 44.990 45.100 -0.018 0.000 0.660 397 G HN 0.396 nan 8.290 nan 0.000 0.525 398 L N 0.415 121.616 121.223 -0.037 0.000 2.984 398 L HA 0.433 4.773 4.340 -0.000 0.000 0.246 398 L C 0.948 177.763 176.870 -0.091 0.000 1.268 398 L CA -0.649 54.153 54.840 -0.064 0.000 1.054 398 L CB 0.318 42.342 42.059 -0.058 0.000 1.393 398 L HN 0.287 nan 8.230 nan 0.000 0.532 399 L N 1.745 122.928 121.223 -0.067 0.000 2.455 399 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 399 L C 0.201 177.005 176.870 -0.111 0.000 1.174 399 L CA 0.394 55.195 54.840 -0.065 0.000 0.869 399 L CB 0.795 42.840 42.059 -0.024 0.000 1.130 399 L HN 0.147 nan 8.230 nan 0.000 0.474 400 A N 6.842 129.577 122.820 -0.141 0.000 2.385 400 A HA 0.643 4.962 4.320 -0.000 0.000 0.290 400 A C -1.208 176.375 177.584 -0.002 0.000 1.094 400 A CA -0.544 51.393 52.037 -0.167 0.000 0.729 400 A CB 0.689 19.386 19.000 -0.505 0.000 1.194 400 A HN 0.687 nan 8.150 nan 0.000 0.442 401 L N 5.016 126.259 121.223 0.033 0.000 2.287 401 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 401 L C -2.166 174.751 176.870 0.078 0.000 1.022 401 L CA -1.843 53.047 54.840 0.083 0.000 0.814 401 L CB 2.418 44.532 42.059 0.092 0.000 1.217 401 L HN 0.532 nan 8.230 nan 0.000 0.420 402 P HA 0.400 nan 4.420 nan 0.000 0.283 402 P C -1.459 175.911 177.300 0.117 0.000 1.271 402 P CA -0.715 62.378 63.100 -0.013 0.000 0.841 402 P CB 2.675 34.219 31.700 -0.259 0.000 1.122 403 L N 1.555 122.864 121.223 0.144 0.000 2.409 403 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 403 L C -1.510 175.499 176.870 0.231 0.000 0.980 403 L CA -0.916 54.069 54.840 0.243 0.000 0.826 403 L CB 1.505 43.675 42.059 0.186 0.000 1.268 403 L HN 0.178 nan 8.230 nan 0.000 0.407 404 L N 4.798 126.220 121.223 0.332 0.000 2.329 404 L HA 0.974 5.314 4.340 -0.000 0.000 0.279 404 L C -0.814 176.248 176.870 0.319 0.000 1.014 404 L CA -0.086 54.945 54.840 0.317 0.000 0.814 404 L CB 1.669 43.959 42.059 0.384 0.000 1.257 404 L HN 0.804 nan 8.230 nan 0.000 0.424 405 A N 2.944 125.945 122.820 0.302 0.000 2.422 405 A HA 0.968 5.288 4.320 -0.000 0.000 0.302 405 A C -0.515 177.238 177.584 0.282 0.000 1.041 405 A CA 0.137 52.329 52.037 0.259 0.000 0.708 405 A CB 1.551 20.671 19.000 0.200 0.000 1.257 405 A HN 1.053 nan 8.150 nan 0.000 0.414 406 G N -0.575 108.339 108.800 0.191 0.000 2.623 406 G HA2 0.511 4.471 3.960 -0.000 0.000 0.290 406 G HA3 0.511 4.471 3.960 -0.000 0.000 0.290 406 G C -2.139 172.754 174.900 -0.012 0.000 1.437 406 G CA -0.459 44.737 45.100 0.160 0.000 0.798 406 G HN 1.074 nan 8.290 nan 0.000 0.488 407 Y N 1.023 121.298 120.300 -0.043 0.000 2.328 407 Y HA 0.557 5.106 4.550 -0.000 0.000 0.337 407 Y C -0.767 174.992 175.900 -0.235 0.000 0.966 407 Y CA -0.808 57.221 58.100 -0.118 0.000 1.136 407 Y CB 1.988 40.478 38.460 0.050 0.000 1.170 407 Y HN 0.446 nan 8.280 nan 0.000 0.470 408 D N 6.491 126.478 120.400 -0.688 0.000 2.380 408 D HA 0.100 4.739 4.640 -0.000 0.000 0.230 408 D C 1.175 177.141 176.300 -0.556 0.000 1.154 408 D CA -0.230 53.452 54.000 -0.531 0.000 0.859 408 D CB 0.533 41.038 40.800 -0.492 0.000 1.045 408 D HN 0.700 nan 8.370 nan 0.000 0.495 409 I N 1.034 121.301 120.570 -0.504 0.000 2.567 409 I HA -0.125 4.045 4.170 -0.000 0.000 0.257 409 I C 0.628 176.468 176.117 -0.462 0.000 1.184 409 I CA 1.035 62.026 61.300 -0.515 0.000 1.451 409 I CB -0.361 37.231 38.000 -0.679 0.000 1.089 409 I HN 0.322 nan 8.210 nan 0.000 0.441 410 H N 1.415 120.399 119.070 -0.144 0.000 2.526 410 H HA 0.534 5.090 4.556 -0.000 0.000 0.274 410 H C 1.087 176.349 175.328 -0.110 0.000 0.999 410 H CA -0.053 55.938 56.048 -0.096 0.000 1.157 410 H CB 0.141 29.870 29.762 -0.055 0.000 1.407 410 H HN 0.439 nan 8.280 nan 0.000 0.568 411 A N 0.838 123.590 122.820 -0.113 0.000 2.407 411 A HA 0.158 4.478 4.320 -0.000 0.000 0.248 411 A C 1.630 179.163 177.584 -0.085 0.000 1.082 411 A CA 0.139 52.099 52.037 -0.127 0.000 0.785 411 A CB 0.357 19.208 19.000 -0.247 0.000 1.020 411 A HN 0.491 nan 8.150 nan 0.000 0.489 412 S N 0.814 116.479 115.700 -0.058 0.000 2.356 412 S HA -0.114 4.355 4.470 -0.000 0.000 0.223 412 S C 0.521 175.096 174.600 -0.041 0.000 1.032 412 S CA 1.414 59.592 58.200 -0.036 0.000 1.005 412 S CB -0.387 62.797 63.200 -0.028 0.000 0.867 412 S HN 0.844 nan 8.310 nan 0.000 0.449 413 D N 1.618 121.985 120.400 -0.056 0.000 2.308 413 D HA 0.462 5.102 4.640 -0.000 0.000 0.242 413 D C -2.127 174.129 176.300 -0.073 0.000 1.059 413 D CA -2.584 51.389 54.000 -0.046 0.000 0.830 413 D CB 1.914 42.694 40.800 -0.034 0.000 1.161 413 D HN -0.128 nan 8.370 nan 0.000 0.494 414 P HA -0.080 nan 4.420 nan 0.000 0.217 414 P C 0.991 178.303 177.300 0.020 0.000 1.151 414 P CA 0.767 63.864 63.100 -0.006 0.000 0.828 414 P CB 0.310 32.061 31.700 0.085 0.000 0.788 415 Q N -0.764 119.046 119.800 0.018 0.000 2.488 415 Q HA -0.002 4.338 4.340 -0.000 0.000 0.211 415 Q C 1.454 177.439 176.000 -0.025 0.000 0.967 415 Q CA 0.860 56.677 55.803 0.024 0.000 0.926 415 Q CB -0.584 28.171 28.738 0.028 0.000 0.992 415 Q HN 0.184 nan 8.270 nan 0.000 0.506 416 S N -0.957 114.703 115.700 -0.068 0.000 2.664 416 S HA 0.379 4.848 4.470 -0.000 0.000 0.245 416 S C 1.074 175.551 174.600 -0.206 0.000 1.019 416 S CA 0.181 58.319 58.200 -0.103 0.000 0.996 416 S CB 0.254 63.410 63.200 -0.073 0.000 0.878 416 S HN 0.234 nan 8.310 nan 0.000 0.493 417 A N 0.590 123.207 122.820 -0.338 0.000 2.218 417 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 417 A C 1.310 178.523 177.584 -0.619 0.000 1.168 417 A CA 0.289 51.937 52.037 -0.647 0.000 0.804 417 A CB -0.686 17.547 19.000 -1.278 0.000 0.834 417 A HN 0.642 nan 8.150 nan 0.000 0.482 418 G N 0.354 108.947 108.800 -0.344 0.000 2.398 418 G HA2 0.453 4.413 3.960 -0.000 0.000 0.246 418 G HA3 0.453 4.413 3.960 -0.000 0.000 0.246 418 G C -0.144 174.611 174.900 -0.241 0.000 1.289 418 G CA -0.330 44.639 45.100 -0.219 0.000 0.869 418 G HN 0.267 nan 8.290 nan 0.000 0.543 419 R N 1.380 121.732 120.500 -0.247 0.000 2.673 419 R HA 0.476 4.816 4.340 -0.000 0.000 0.281 419 R C -1.061 175.234 176.300 -0.007 0.000 0.991 419 R CA -0.749 55.217 56.100 -0.223 0.000 0.896 419 R CB 2.306 32.213 30.300 -0.655 0.000 1.201 419 R HN 0.473 nan 8.270 nan 0.000 0.457 420 I N 2.091 122.700 120.570 0.065 0.000 2.499 420 I HA 0.400 4.569 4.170 -0.000 0.000 0.288 420 I C -0.657 175.549 176.117 0.149 0.000 1.048 420 I CA -1.060 60.316 61.300 0.126 0.000 1.062 420 I CB 2.436 40.482 38.000 0.075 0.000 1.238 420 I HN 0.113 nan 8.210 nan 0.000 0.426 421 V N 4.441 124.477 119.914 0.204 0.000 2.531 421 V HA 0.479 4.599 4.120 -0.000 0.000 0.301 421 V C 0.027 176.178 176.094 0.095 0.000 1.034 421 V CA -0.594 61.774 62.300 0.113 0.000 0.865 421 V CB 1.845 33.722 31.823 0.091 0.000 0.995 421 V HN 0.848 nan 8.190 nan 0.000 0.424 422 S N 3.789 119.464 115.700 -0.043 0.000 2.651 422 S HA 0.891 5.361 4.470 -0.000 0.000 0.291 422 S C -1.016 173.481 174.600 -0.172 0.000 1.141 422 S CA -0.570 57.663 58.200 0.053 0.000 1.027 422 S CB 1.578 64.806 63.200 0.046 0.000 1.043 422 S HN 0.381 nan 8.310 nan 0.000 0.530 423 F N 0.493 120.495 119.950 0.086 0.000 2.576 423 F HA 0.472 4.998 4.527 -0.001 0.000 0.313 423 F C -0.170 175.664 175.800 0.058 0.000 1.078 423 F CA -0.872 57.181 58.000 0.089 0.000 0.921 423 F CB 1.917 40.963 39.000 0.077 0.000 1.232 423 F HN 0.753 nan 8.300 nan 0.000 0.459 424 D N 0.918 121.441 120.400 0.206 0.000 2.440 424 D HA 0.486 5.126 4.640 -0.000 0.000 0.258 424 D C 0.772 177.155 176.300 0.138 0.000 1.092 424 D CA -0.662 53.413 54.000 0.125 0.000 1.016 424 D CB 1.131 41.962 40.800 0.053 0.000 1.141 424 D HN 0.544 nan 8.370 nan 0.000 0.552 425 A N 0.049 122.925 122.820 0.093 0.000 2.076 425 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 425 A C 1.913 179.548 177.584 0.085 0.000 1.160 425 A CA 1.868 53.956 52.037 0.086 0.000 0.653 425 A CB -1.081 17.952 19.000 0.056 0.000 0.801 425 A HN 0.705 nan 8.150 nan 0.000 0.455 426 A N -2.197 120.669 122.820 0.077 0.000 2.275 426 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 426 A C 1.695 179.336 177.584 0.094 0.000 1.201 426 A CA 1.056 53.133 52.037 0.067 0.000 0.843 426 A CB -0.711 18.312 19.000 0.038 0.000 0.873 426 A HN 1.810 nan 8.150 nan 0.000 0.492 427 G N -1.550 107.338 108.800 0.148 0.000 2.175 427 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.244 427 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.244 427 G C 0.727 175.790 174.900 0.271 0.000 0.982 427 G CA 0.114 45.350 45.100 0.225 0.000 0.641 427 G HN 1.441 nan 8.290 nan 0.000 0.527 428 G N 0.821 109.698 108.800 0.129 0.000 2.365 428 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 428 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 428 G C 0.606 175.488 174.900 -0.030 0.000 1.288 428 G CA 0.378 45.464 45.100 -0.023 0.000 0.887 428 G HN 0.962 nan 8.290 nan 0.000 0.524 429 W N 1.882 123.056 121.300 -0.210 0.000 2.647 429 W HA 0.687 5.346 4.660 -0.000 0.000 0.353 429 W C -0.964 175.350 176.519 -0.341 0.000 1.080 429 W CA -1.650 55.381 57.345 -0.523 0.000 1.208 429 W CB 1.460 30.467 29.460 -0.755 0.000 1.396 429 W HN 0.449 nan 8.180 nan 0.000 0.573 430 N N 1.140 119.781 118.700 -0.098 0.000 2.478 430 N HA 0.344 5.084 4.740 -0.000 0.000 0.291 430 N C -1.831 173.713 175.510 0.056 0.000 1.090 430 N CA -0.498 52.511 53.050 -0.068 0.000 0.911 430 N CB 1.752 40.157 38.487 -0.136 0.000 1.546 430 N HN 0.460 nan 8.380 nan 0.000 0.500 431 I N 1.995 122.661 120.570 0.160 0.000 2.363 431 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 431 I C 0.455 176.595 176.117 0.038 0.000 1.075 431 I CA -0.379 61.004 61.300 0.138 0.000 1.333 431 I CB 0.535 38.653 38.000 0.197 0.000 1.415 431 I HN 0.555 nan 8.210 nan 0.000 0.502 432 E N 6.336 126.540 120.200 0.007 0.000 2.366 432 E HA -0.021 4.329 4.350 -0.000 0.000 0.266 432 E C 0.374 176.934 176.600 -0.065 0.000 1.015 432 E CA 0.485 56.852 56.400 -0.055 0.000 0.906 432 E CB 0.614 30.266 29.700 -0.079 0.000 0.979 432 E HN 0.349 nan 8.360 nan 0.000 0.443 433 E N 3.587 123.734 120.200 -0.088 0.000 2.489 433 E HA 0.031 4.380 4.350 -0.000 0.000 0.204 433 E C 0.148 176.685 176.600 -0.105 0.000 1.006 433 E CA 0.207 56.563 56.400 -0.073 0.000 0.936 433 E CB 0.434 30.103 29.700 -0.051 0.000 1.002 433 E HN 0.629 nan 8.360 nan 0.000 0.488 434 E N -0.067 120.014 120.200 -0.199 0.000 2.465 434 E HA 0.148 4.497 4.350 -0.000 0.000 0.191 434 E C 0.858 177.215 176.600 -0.405 0.000 1.053 434 E CA 0.328 56.566 56.400 -0.270 0.000 0.869 434 E CB 0.537 30.026 29.700 -0.352 0.000 0.977 434 E HN 0.302 nan 8.360 nan 0.000 0.483 435 G N 1.092 109.699 108.800 -0.320 0.000 2.308 435 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.221 435 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.221 435 G C -0.109 174.606 174.900 -0.308 0.000 1.032 435 G CA 0.285 45.184 45.100 -0.335 0.000 0.623 435 G HN 0.318 nan 8.290 nan 0.000 0.506 436 Y N -1.309 118.788 120.300 -0.338 0.000 2.638 436 Y HA 0.884 5.434 4.550 -0.000 0.000 0.335 436 Y C -0.680 175.164 175.900 -0.093 0.000 1.155 436 Y CA -1.151 56.835 58.100 -0.190 0.000 1.046 436 Y CB 1.148 39.465 38.460 -0.239 0.000 1.303 436 Y HN 0.467 nan 8.280 nan 0.000 0.460 437 Q N 1.347 121.248 119.800 0.168 0.000 2.575 437 Q HA 0.870 5.209 4.340 -0.000 0.000 0.290 437 Q C -2.062 174.034 176.000 0.161 0.000 0.963 437 Q CA -0.187 55.685 55.803 0.115 0.000 0.783 437 Q CB 2.540 31.302 28.738 0.040 0.000 1.467 437 Q HN 1.357 nan 8.270 nan 0.000 0.402 438 A N 0.810 123.709 122.820 0.131 0.000 2.587 438 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 438 A C -1.669 175.973 177.584 0.097 0.000 1.087 438 A CA -0.311 51.797 52.037 0.118 0.000 0.692 438 A CB 1.913 20.982 19.000 0.116 0.000 1.291 438 A HN 0.755 nan 8.150 nan 0.000 0.407 439 V N 0.087 120.058 119.914 0.095 0.000 3.007 439 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 439 V C 0.239 176.376 176.094 0.072 0.000 1.120 439 V CA 1.050 63.401 62.300 0.084 0.000 0.980 439 V CB 1.896 33.782 31.823 0.104 0.000 1.033 439 V HN 2.816 nan 8.190 nan 0.000 0.429 440 G N 3.090 111.925 108.800 0.057 0.000 2.423 440 G HA2 0.008 3.968 3.960 -0.000 0.000 0.684 440 G HA3 0.008 3.968 3.960 -0.000 0.000 0.684 440 G C 0.519 175.446 174.900 0.044 0.000 1.309 440 G CA 0.336 45.467 45.100 0.051 0.000 0.950 440 G HN 1.950 nan 8.290 nan 0.000 0.587 441 S N -1.253 114.476 115.700 0.049 0.000 2.469 441 S HA 0.166 4.636 4.470 -0.000 0.000 0.238 441 S C 1.971 176.629 174.600 0.096 0.000 0.998 441 S CA 1.920 60.154 58.200 0.056 0.000 0.957 441 S CB 0.100 63.335 63.200 0.059 0.000 0.764 441 S HN 2.116 nan 8.310 nan 0.000 0.514 442 G N 1.014 109.885 108.800 0.118 0.000 3.324 442 G HA2 0.245 4.204 3.960 -0.000 0.000 0.251 442 G HA3 0.245 4.204 3.960 -0.000 0.000 0.251 442 G C 1.217 176.201 174.900 0.140 0.000 1.072 442 G CA 0.306 45.538 45.100 0.220 0.000 0.787 442 G HN 0.611 nan 8.290 nan 0.000 0.537 443 S N 0.587 116.318 115.700 0.052 0.000 2.383 443 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 443 S C 2.174 176.762 174.600 -0.021 0.000 1.030 443 S CA 0.834 59.055 58.200 0.035 0.000 1.002 443 S CB -0.237 62.983 63.200 0.033 0.000 0.829 443 S HN 0.106 nan 8.310 nan 0.000 0.467 444 L N 0.487 121.610 121.223 -0.166 0.000 2.017 444 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 444 L C 2.346 179.088 176.870 -0.213 0.000 1.073 444 L CA 1.553 56.239 54.840 -0.257 0.000 0.745 444 L CB -1.140 40.636 42.059 -0.472 0.000 0.894 444 L HN 0.251 nan 8.230 nan 0.000 0.432 445 F N -0.600 119.367 119.950 0.027 0.000 2.134 445 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 445 F C 2.468 178.282 175.800 0.023 0.000 1.097 445 F CA 1.012 59.025 58.000 0.022 0.000 1.264 445 F CB -1.406 37.601 39.000 0.011 0.000 1.001 445 F HN 0.064 nan 8.300 nan 0.000 0.479 446 A N -0.059 122.876 122.820 0.193 0.000 1.898 446 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 446 A C 2.263 179.884 177.584 0.062 0.000 1.181 446 A CA 1.503 53.612 52.037 0.121 0.000 0.620 446 A CB -0.603 18.465 19.000 0.112 0.000 0.819 446 A HN 0.308 nan 8.150 nan 0.000 0.442 447 K N -0.254 120.191 120.400 0.075 0.000 2.097 447 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 447 K C 2.245 178.880 176.600 0.058 0.000 1.050 447 K CA 1.385 57.735 56.287 0.106 0.000 0.938 447 K CB -0.142 32.455 32.500 0.161 0.000 0.718 447 K HN 0.407 nan 8.250 nan 0.000 0.442 448 S N 0.293 116.028 115.700 0.059 0.000 2.423 448 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 448 S C 1.926 176.547 174.600 0.036 0.000 1.014 448 S CA 1.116 59.351 58.200 0.058 0.000 0.965 448 S CB -0.034 63.211 63.200 0.074 0.000 0.785 448 S HN 0.309 nan 8.310 nan 0.000 0.495 449 S N 1.401 117.120 115.700 0.031 0.000 2.348 449 S HA 0.047 4.517 4.470 -0.000 0.000 0.219 449 S C 1.927 176.487 174.600 -0.068 0.000 1.033 449 S CA 0.807 59.018 58.200 0.017 0.000 0.974 449 S CB -0.309 62.923 63.200 0.054 0.000 0.868 449 S HN 0.425 nan 8.310 nan 0.000 0.459 450 M N 1.248 120.735 119.600 -0.188 0.000 2.149 450 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 450 M C 2.359 178.366 176.300 -0.488 0.000 1.064 450 M CA 1.564 56.609 55.300 -0.425 0.000 1.102 450 M CB -0.434 31.672 32.600 -0.823 0.000 1.369 450 M HN 0.351 nan 8.290 nan 0.000 0.408 451 K N 0.596 120.780 120.400 -0.361 0.000 2.074 451 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 451 K C 1.704 178.322 176.600 0.030 0.000 1.048 451 K CA 1.307 57.568 56.287 -0.044 0.000 0.926 451 K CB 0.126 32.684 32.500 0.097 0.000 0.713 451 K HN 0.139 nan 8.250 nan 0.000 0.444 452 K N 0.221 120.624 120.400 0.006 0.000 2.400 452 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 452 K C 1.743 178.361 176.600 0.029 0.000 1.033 452 K CA 0.468 56.774 56.287 0.032 0.000 1.021 452 K CB 0.395 32.913 32.500 0.029 0.000 0.808 452 K HN 0.264 nan 8.250 nan 0.000 0.505 453 L N -1.055 120.176 121.223 0.012 0.000 2.609 453 L HA 0.082 4.422 4.340 -0.000 0.000 0.230 453 L C 1.917 178.823 176.870 0.059 0.000 1.087 453 L CA -0.023 54.830 54.840 0.022 0.000 0.874 453 L CB -0.204 41.858 42.059 0.005 0.000 1.114 453 L HN -0.040 nan 8.230 nan 0.000 0.488 454 Y N 1.950 122.209 120.300 -0.068 0.000 2.193 454 Y HA -0.344 4.206 4.550 -0.000 0.000 0.285 454 Y C 2.849 178.773 175.900 0.041 0.000 1.166 454 Y CA 1.506 59.602 58.100 -0.008 0.000 1.181 454 Y CB -0.314 38.179 38.460 0.055 0.000 0.976 454 Y HN 0.292 nan 8.280 nan 0.000 0.520 455 S N -0.700 114.987 115.700 -0.021 0.000 2.493 455 S HA -0.230 4.239 4.470 -0.000 0.000 0.243 455 S C 1.492 176.022 174.600 -0.116 0.000 0.991 455 S CA 1.373 59.519 58.200 -0.091 0.000 0.957 455 S CB -0.524 62.675 63.200 -0.001 0.000 0.756 455 S HN 0.712 nan 8.310 nan 0.000 0.521 456 Q N 0.497 120.240 119.800 -0.096 0.000 2.425 456 Q HA 0.242 4.582 4.340 -0.000 0.000 0.204 456 Q C -0.324 175.616 176.000 -0.099 0.000 0.933 456 Q CA 0.028 55.785 55.803 -0.076 0.000 0.939 456 Q CB 0.282 28.995 28.738 -0.042 0.000 1.044 456 Q HN 0.418 nan 8.270 nan 0.000 0.513 457 V N 2.190 122.000 119.914 -0.174 0.000 2.415 457 V HA 0.017 4.137 4.120 -0.000 0.000 0.267 457 V C 1.070 177.090 176.094 -0.123 0.000 1.042 457 V CA 0.880 63.094 62.300 -0.143 0.000 1.000 457 V CB 0.725 32.439 31.823 -0.182 0.000 1.015 457 V HN 0.371 nan 8.190 nan 0.000 0.478 458 T N -0.460 114.060 114.554 -0.056 0.000 3.016 458 T HA 0.315 4.665 4.350 -0.000 0.000 0.271 458 T C 0.020 174.731 174.700 0.017 0.000 0.968 458 T CA 0.306 62.391 62.100 -0.025 0.000 0.891 458 T CB 0.214 69.063 68.868 -0.031 0.000 1.149 458 T HN 0.729 nan 8.240 nan 0.000 0.524 459 D N -1.278 119.117 120.400 -0.009 0.000 2.792 459 D HA 0.446 5.086 4.640 -0.000 0.000 0.335 459 D C 1.278 177.342 176.300 -0.394 0.000 1.353 459 D CA -0.304 53.659 54.000 -0.062 0.000 0.839 459 D CB 0.225 40.982 40.800 -0.072 0.000 1.396 459 D HN -0.058 nan 8.370 nan 0.000 0.479 460 G N -0.614 107.696 108.800 -0.816 0.000 2.440 460 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.218 460 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.218 460 G C 1.047 175.660 174.900 -0.477 0.000 1.154 460 G CA 1.458 45.854 45.100 -1.173 0.000 0.767 460 G HN 0.620 nan 8.290 nan 0.000 0.552 461 D N 0.606 120.838 120.400 -0.279 0.000 2.097 461 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 461 D C 2.840 179.066 176.300 -0.123 0.000 0.984 461 D CA 1.716 55.619 54.000 -0.162 0.000 0.826 461 D CB -0.143 40.587 40.800 -0.115 0.000 0.973 461 D HN 0.358 nan 8.370 nan 0.000 0.460 462 S N -1.067 114.564 115.700 -0.115 0.000 2.423 462 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 462 S C 2.207 176.778 174.600 -0.048 0.000 1.014 462 S CA 0.896 59.053 58.200 -0.072 0.000 0.965 462 S CB -0.660 62.502 63.200 -0.063 0.000 0.785 462 S HN 0.297 nan 8.310 nan 0.000 0.495 463 G N 1.921 110.681 108.800 -0.067 0.000 2.394 463 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.215 463 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.215 463 G C 1.332 176.254 174.900 0.037 0.000 1.165 463 G CA 0.818 45.935 45.100 0.029 0.000 0.784 463 G HN 0.468 nan 8.290 nan 0.000 0.535 464 L N 0.690 121.897 121.223 -0.026 0.000 2.046 464 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 464 L C 2.675 179.547 176.870 0.004 0.000 1.077 464 L CA 2.139 56.977 54.840 -0.004 0.000 0.747 464 L CB -0.498 41.536 42.059 -0.041 0.000 0.896 464 L HN 0.238 nan 8.230 nan 0.000 0.432 465 R N -1.070 119.420 120.500 -0.017 0.000 2.075 465 R HA -0.111 4.228 4.340 -0.000 0.000 0.232 465 R C 2.048 178.352 176.300 0.007 0.000 1.126 465 R CA 1.765 57.856 56.100 -0.015 0.000 0.963 465 R CB -0.281 29.999 30.300 -0.034 0.000 0.858 465 R HN 0.357 nan 8.270 nan 0.000 0.435 466 V N 1.140 121.066 119.914 0.021 0.000 2.515 466 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 466 V C 2.466 178.592 176.094 0.054 0.000 1.058 466 V CA 1.728 64.050 62.300 0.037 0.000 1.064 466 V CB -0.447 31.410 31.823 0.057 0.000 0.675 466 V HN 0.533 nan 8.190 nan 0.000 0.461 467 A N -0.115 122.747 122.820 0.070 0.000 1.877 467 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 467 A C 2.369 180.002 177.584 0.082 0.000 1.186 467 A CA 2.130 54.217 52.037 0.084 0.000 0.620 467 A CB -0.697 18.360 19.000 0.095 0.000 0.822 467 A HN 0.335 nan 8.150 nan 0.000 0.443 468 V N -0.011 119.946 119.914 0.071 0.000 2.407 468 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 468 V C 2.480 178.640 176.094 0.111 0.000 1.055 468 V CA 2.281 64.634 62.300 0.088 0.000 1.049 468 V CB -0.696 31.165 31.823 0.063 0.000 0.662 468 V HN 0.776 nan 8.190 nan 0.000 0.455 469 E N 0.167 120.412 120.200 0.075 0.000 2.152 469 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 469 E C 2.227 178.910 176.600 0.138 0.000 0.983 469 E CA 1.079 57.532 56.400 0.088 0.000 0.818 469 E CB -0.179 29.537 29.700 0.027 0.000 0.758 469 E HN 0.576 nan 8.360 nan 0.000 0.467 470 A N 0.917 123.796 122.820 0.099 0.000 1.898 470 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 470 A C 2.148 179.803 177.584 0.119 0.000 1.181 470 A CA 0.957 53.049 52.037 0.092 0.000 0.620 470 A CB -0.581 18.452 19.000 0.054 0.000 0.819 470 A HN 0.300 nan 8.150 nan 0.000 0.442 471 L N -2.217 119.080 121.223 0.125 0.000 2.083 471 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 471 L C 2.579 179.519 176.870 0.117 0.000 1.083 471 L CA 1.726 56.635 54.840 0.115 0.000 0.752 471 L CB -0.621 41.505 42.059 0.112 0.000 0.899 471 L HN 0.593 nan 8.230 nan 0.000 0.433 472 Y N 1.106 121.430 120.300 0.039 0.000 2.145 472 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 472 Y C 2.416 178.322 175.900 0.009 0.000 1.145 472 Y CA 1.840 59.956 58.100 0.025 0.000 1.148 472 Y CB -0.158 38.318 38.460 0.027 0.000 0.981 472 Y HN 0.209 nan 8.280 nan 0.000 0.507 473 D N -0.094 120.403 120.400 0.163 0.000 2.144 473 D HA -0.179 4.460 4.640 -0.000 0.000 0.199 473 D C 2.223 178.504 176.300 -0.030 0.000 0.984 473 D CA 1.304 55.341 54.000 0.062 0.000 0.834 473 D CB -0.359 40.513 40.800 0.119 0.000 0.955 473 D HN 0.506 nan 8.370 nan 0.000 0.465 474 A N 1.240 124.082 122.820 0.037 0.000 1.877 474 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 474 A C 2.351 179.892 177.584 -0.072 0.000 1.186 474 A CA 2.137 54.217 52.037 0.071 0.000 0.620 474 A CB -0.664 18.410 19.000 0.123 0.000 0.822 474 A HN 0.235 nan 8.150 nan 0.000 0.443 475 A N -0.460 122.286 122.820 -0.123 0.000 1.972 475 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 475 A C 1.813 179.237 177.584 -0.266 0.000 1.169 475 A CA 2.039 53.967 52.037 -0.181 0.000 0.635 475 A CB -0.599 18.276 19.000 -0.209 0.000 0.810 475 A HN 0.477 nan 8.150 nan 0.000 0.446 476 D N -0.361 119.834 120.400 -0.342 0.000 2.178 476 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 476 D C 0.918 177.020 176.300 -0.331 0.000 0.980 476 D CA 1.297 55.097 54.000 -0.333 0.000 0.842 476 D CB -0.014 40.607 40.800 -0.298 0.000 0.948 476 D HN 0.417 nan 8.370 nan 0.000 0.472 477 D N -0.976 119.137 120.400 -0.477 0.000 2.449 477 D HA 0.033 4.673 4.640 -0.000 0.000 0.210 477 D C -0.390 175.573 176.300 -0.563 0.000 1.094 477 D CA 0.041 53.598 54.000 -0.738 0.000 0.846 477 D CB 0.620 40.442 40.800 -1.629 0.000 1.003 477 D HN 0.162 nan 8.370 nan 0.000 0.504 478 D N 0.095 120.318 120.400 -0.296 0.000 2.471 478 D HA 0.073 4.712 4.640 -0.000 0.000 0.245 478 D C 1.207 177.475 176.300 -0.052 0.000 1.116 478 D CA -0.402 53.568 54.000 -0.050 0.000 0.853 478 D CB 1.389 42.272 40.800 0.138 0.000 1.123 478 D HN -0.197 nan 8.370 nan 0.000 0.540 479 S N 2.500 118.175 115.700 -0.042 0.000 2.469 479 S HA -0.126 4.343 4.470 -0.000 0.000 0.238 479 S C 1.758 176.344 174.600 -0.023 0.000 0.998 479 S CA 0.657 58.832 58.200 -0.042 0.000 0.957 479 S CB -0.114 63.066 63.200 -0.033 0.000 0.764 479 S HN 0.445 nan 8.310 nan 0.000 0.514 480 A N 0.645 123.465 122.820 -0.000 0.000 2.251 480 A HA 0.329 4.649 4.320 -0.000 0.000 0.209 480 A C 0.942 178.528 177.584 0.004 0.000 1.187 480 A CA 0.262 52.302 52.037 0.005 0.000 0.823 480 A CB -0.232 18.780 19.000 0.020 0.000 0.846 480 A HN 0.438 nan 8.150 nan 0.000 0.486 481 T N 0.423 114.976 114.554 -0.002 0.000 2.794 481 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 481 T C 0.314 174.993 174.700 -0.035 0.000 0.987 481 T CA 0.003 62.100 62.100 -0.004 0.000 0.993 481 T CB 1.524 70.402 68.868 0.016 0.000 0.939 481 T HN 0.307 nan 8.240 nan 0.000 0.449 482 G N 1.674 110.456 108.800 -0.031 0.000 2.339 482 G HA2 0.539 4.499 3.960 -0.000 0.000 0.287 482 G HA3 0.539 4.499 3.960 -0.000 0.000 0.287 482 G C 0.489 175.355 174.900 -0.058 0.000 1.163 482 G CA -0.578 44.491 45.100 -0.050 0.000 0.872 482 G HN 0.860 nan 8.290 nan 0.000 0.464 483 G N 1.852 110.598 108.800 -0.090 0.000 2.588 483 G HA2 0.545 4.504 3.960 -0.000 0.000 0.281 483 G HA3 0.545 4.504 3.960 -0.000 0.000 0.281 483 G C -2.394 172.479 174.900 -0.045 0.000 1.236 483 G CA -1.027 44.021 45.100 -0.088 0.000 0.969 483 G HN 0.525 nan 8.290 nan 0.000 0.504 484 P HA 0.132 nan 4.420 nan 0.000 0.268 484 P C -0.823 176.359 177.300 -0.195 0.000 1.204 484 P CA 0.000 63.060 63.100 -0.068 0.000 0.768 484 P CB 0.817 32.634 31.700 0.196 0.000 0.842 485 D N 3.438 123.591 120.400 -0.413 0.000 2.467 485 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 485 D C 0.674 176.761 176.300 -0.354 0.000 1.103 485 D CA -0.324 53.499 54.000 -0.296 0.000 0.886 485 D CB 0.524 41.178 40.800 -0.243 0.000 1.025 485 D HN -0.014 nan 8.370 nan 0.000 0.514 486 L N 3.807 124.932 121.223 -0.164 0.000 2.093 486 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 486 L C 2.443 179.296 176.870 -0.027 0.000 1.085 486 L CA 0.862 55.677 54.840 -0.041 0.000 0.755 486 L CB -0.601 41.489 42.059 0.052 0.000 0.904 486 L HN 0.332 nan 8.230 nan 0.000 0.435 487 V N -0.422 119.465 119.914 -0.044 0.000 2.295 487 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 487 V C 2.416 178.489 176.094 -0.034 0.000 1.049 487 V CA 1.744 64.028 62.300 -0.027 0.000 1.024 487 V CB -0.482 31.323 31.823 -0.029 0.000 0.648 487 V HN 0.421 nan 8.190 nan 0.000 0.447 488 R N -0.295 120.162 120.500 -0.071 0.000 2.300 488 R HA 0.258 4.597 4.340 -0.000 0.000 0.199 488 R C 1.456 177.717 176.300 -0.066 0.000 0.920 488 R CA 0.625 56.688 56.100 -0.063 0.000 1.046 488 R CB 0.227 30.482 30.300 -0.075 0.000 0.984 488 R HN 0.578 nan 8.270 nan 0.000 0.493 489 G N 2.100 110.836 108.800 -0.108 0.000 2.246 489 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.273 489 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.273 489 G C -0.052 174.757 174.900 -0.151 0.000 1.055 489 G CA -0.029 45.056 45.100 -0.025 0.000 0.851 489 G HN 0.244 nan 8.290 nan 0.000 0.500 490 I N -0.338 119.945 120.570 -0.479 0.000 2.378 490 I HA 0.685 4.855 4.170 -0.000 0.000 0.291 490 I C 0.034 175.745 176.117 -0.678 0.000 0.992 490 I CA -0.919 60.174 61.300 -0.345 0.000 1.154 490 I CB 1.059 38.942 38.000 -0.195 0.000 1.315 490 I HN -0.002 nan 8.210 nan 0.000 0.448 491 F N 5.519 125.475 119.950 0.010 0.000 2.631 491 F HA 0.584 5.111 4.527 -0.000 0.000 0.328 491 F C -2.269 173.539 175.800 0.014 0.000 1.067 491 F CA -2.487 55.523 58.000 0.017 0.000 0.969 491 F CB 0.887 39.897 39.000 0.017 0.000 1.332 491 F HN 0.185 nan 8.300 nan 0.000 0.490 492 P HA 0.112 nan 4.420 nan 0.000 0.268 492 P C -0.494 176.873 177.300 0.111 0.000 1.208 492 P CA -0.090 63.085 63.100 0.124 0.000 0.777 492 P CB 0.414 32.191 31.700 0.129 0.000 0.875 493 T N -1.114 113.477 114.554 0.061 0.000 2.944 493 T HA 0.824 5.174 4.350 -0.000 0.000 0.284 493 T C -0.568 174.155 174.700 0.038 0.000 1.010 493 T CA -0.778 61.345 62.100 0.039 0.000 1.025 493 T CB 1.488 70.355 68.868 -0.002 0.000 1.079 493 T HN 0.461 nan 8.240 nan 0.000 0.516 494 A N 0.733 123.572 122.820 0.032 0.000 2.594 494 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 494 A C -1.312 176.297 177.584 0.041 0.000 1.071 494 A CA -0.803 51.260 52.037 0.043 0.000 0.685 494 A CB 1.739 20.768 19.000 0.048 0.000 1.285 494 A HN 0.916 nan 8.150 nan 0.000 0.405 495 V N 2.216 122.167 119.914 0.061 0.000 2.588 495 V HA 0.513 4.632 4.120 -0.000 0.000 0.304 495 V C -0.556 175.594 176.094 0.092 0.000 1.042 495 V CA -0.286 62.053 62.300 0.066 0.000 0.877 495 V CB 1.707 33.575 31.823 0.075 0.000 0.996 495 V HN 0.761 nan 8.190 nan 0.000 0.425 496 I N 5.278 125.899 120.570 0.085 0.000 2.493 496 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 496 I C -0.839 175.346 176.117 0.114 0.000 0.998 496 I CA -0.600 60.777 61.300 0.129 0.000 1.137 496 I CB 1.943 40.006 38.000 0.106 0.000 1.310 496 I HN 0.434 nan 8.210 nan 0.000 0.445 497 I N 4.913 125.575 120.570 0.153 0.000 2.533 497 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 497 I C -1.297 174.859 176.117 0.066 0.000 1.056 497 I CA -0.565 60.795 61.300 0.100 0.000 1.057 497 I CB 1.978 40.066 38.000 0.146 0.000 1.240 497 I HN 0.554 nan 8.210 nan 0.000 0.423 498 D N 4.399 124.749 120.400 -0.083 0.000 2.867 498 D HA 0.436 5.076 4.640 -0.000 0.000 0.308 498 D C 0.735 176.571 176.300 -0.774 0.000 1.202 498 D CA -0.475 53.320 54.000 -0.342 0.000 1.035 498 D CB 0.883 41.630 40.800 -0.088 0.000 1.427 498 D HN 0.388 nan 8.370 nan 0.000 0.570 499 A N -0.520 121.731 122.820 -0.949 0.000 2.032 499 A HA -0.164 4.155 4.320 -0.000 0.000 0.221 499 A C 1.202 178.721 177.584 -0.109 0.000 1.165 499 A CA 1.793 53.431 52.037 -0.665 0.000 0.645 499 A CB -0.772 18.078 19.000 -0.249 0.000 0.807 499 A HN 0.525 nan 8.150 nan 0.000 0.453 500 D N -0.892 119.445 120.400 -0.105 0.000 2.340 500 D HA 0.359 4.999 4.640 -0.000 0.000 0.220 500 D C 1.044 177.271 176.300 -0.123 0.000 1.039 500 D CA 1.250 55.224 54.000 -0.043 0.000 0.866 500 D CB 0.174 40.946 40.800 -0.047 0.000 0.913 500 D HN 0.628 nan 8.370 nan 0.000 0.523 501 G N 0.343 109.018 108.800 -0.208 0.000 2.462 501 G HA2 0.149 4.109 3.960 -0.000 0.000 0.685 501 G HA3 0.149 4.109 3.960 -0.000 0.000 0.685 501 G C -0.836 173.917 174.900 -0.245 0.000 1.295 501 G CA -0.508 44.286 45.100 -0.511 0.000 0.941 501 G HN 0.304 nan 8.290 nan 0.000 0.554 502 A N -0.657 122.023 122.820 -0.233 0.000 2.320 502 A HA 0.868 5.188 4.320 -0.000 0.000 0.287 502 A C 0.566 178.117 177.584 -0.056 0.000 1.181 502 A CA 0.337 52.328 52.037 -0.076 0.000 0.831 502 A CB 0.599 19.582 19.000 -0.028 0.000 1.102 502 A HN 2.361 nan 8.150 nan 0.000 0.513 503 V N 0.269 120.173 119.914 -0.016 0.000 2.760 503 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 503 V C -0.781 175.318 176.094 0.008 0.000 1.077 503 V CA -1.184 61.109 62.300 -0.012 0.000 0.910 503 V CB 1.871 33.683 31.823 -0.019 0.000 1.008 503 V HN 0.733 nan 8.190 nan 0.000 0.424 504 D N 2.636 123.039 120.400 0.006 0.000 2.425 504 D HA 0.274 4.914 4.640 -0.000 0.000 0.247 504 D C 0.141 176.445 176.300 0.005 0.000 1.147 504 D CA 0.307 54.313 54.000 0.010 0.000 0.879 504 D CB 2.011 42.816 40.800 0.007 0.000 1.179 504 D HN 0.538 nan 8.370 nan 0.000 0.456 505 V N 4.969 124.889 119.914 0.009 0.000 2.555 505 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 505 V C -1.808 174.282 176.094 -0.007 0.000 1.044 505 V CA -1.240 61.060 62.300 -0.001 0.000 1.026 505 V CB 0.752 32.577 31.823 0.002 0.000 0.981 505 V HN 0.427 nan 8.190 nan 0.000 0.480 506 P HA 0.093 nan 4.420 nan 0.000 0.268 506 P C 0.854 178.135 177.300 -0.032 0.000 1.204 506 P CA -0.106 62.982 63.100 -0.021 0.000 0.768 506 P CB 0.642 32.325 31.700 -0.029 0.000 0.842 507 E N 2.102 122.291 120.200 -0.019 0.000 2.118 507 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 507 E C 1.565 178.091 176.600 -0.123 0.000 0.992 507 E CA 1.844 58.229 56.400 -0.025 0.000 0.804 507 E CB -0.082 29.640 29.700 0.037 0.000 0.741 507 E HN 0.538 nan 8.360 nan 0.000 0.458 508 S N 0.387 116.026 115.700 -0.102 0.000 2.383 508 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 508 S C 2.004 176.503 174.600 -0.167 0.000 1.030 508 S CA 1.238 59.355 58.200 -0.139 0.000 1.002 508 S CB -0.327 62.823 63.200 -0.083 0.000 0.829 508 S HN 0.121 nan 8.310 nan 0.000 0.467 509 R N 1.567 121.992 120.500 -0.125 0.000 2.075 509 R HA 0.237 4.577 4.340 -0.000 0.000 0.232 509 R C 2.048 178.260 176.300 -0.147 0.000 1.126 509 R CA 1.556 57.587 56.100 -0.116 0.000 0.963 509 R CB -1.069 29.184 30.300 -0.079 0.000 0.858 509 R HN 0.605 nan 8.270 nan 0.000 0.435 510 I N 0.227 120.702 120.570 -0.159 0.000 2.315 510 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 510 I C 2.258 178.171 176.117 -0.339 0.000 1.117 510 I CA 1.211 62.416 61.300 -0.158 0.000 1.404 510 I CB -0.376 37.586 38.000 -0.064 0.000 1.071 510 I HN 0.228 nan 8.210 nan 0.000 0.419 511 A N 0.644 123.065 122.820 -0.665 0.000 1.902 511 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 511 A C 2.202 179.483 177.584 -0.504 0.000 1.181 511 A CA 1.769 53.095 52.037 -1.185 0.000 0.623 511 A CB -0.577 17.623 19.000 -1.332 0.000 0.818 511 A HN 0.463 nan 8.150 nan 0.000 0.443 512 E N -0.490 119.525 120.200 -0.308 0.000 2.077 512 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 512 E C 1.828 178.347 176.600 -0.134 0.000 0.989 512 E CA 1.021 57.315 56.400 -0.175 0.000 0.800 512 E CB -0.242 29.378 29.700 -0.133 0.000 0.746 512 E HN 0.388 nan 8.360 nan 0.000 0.452 513 L N 0.857 122.001 121.223 -0.132 0.000 2.017 513 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 513 L C 2.405 179.227 176.870 -0.080 0.000 1.073 513 L CA 1.844 56.629 54.840 -0.091 0.000 0.745 513 L CB -1.481 40.535 42.059 -0.071 0.000 0.894 513 L HN 0.088 nan 8.230 nan 0.000 0.432 514 A N -0.410 122.370 122.820 -0.067 0.000 1.883 514 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 514 A C 2.444 180.020 177.584 -0.014 0.000 1.186 514 A CA 1.662 53.709 52.037 0.017 0.000 0.624 514 A CB -0.467 18.655 19.000 0.204 0.000 0.822 514 A HN 0.376 nan 8.150 nan 0.000 0.444 515 R N -0.560 119.929 120.500 -0.019 0.000 2.091 515 R HA -0.103 4.236 4.340 -0.000 0.000 0.238 515 R C 2.451 178.720 176.300 -0.052 0.000 1.136 515 R CA 1.263 57.357 56.100 -0.011 0.000 0.959 515 R CB -0.515 29.773 30.300 -0.019 0.000 0.856 515 R HN 0.520 nan 8.270 nan 0.000 0.437 516 A N 1.194 123.972 122.820 -0.071 0.000 1.930 516 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 516 A C 2.151 179.671 177.584 -0.107 0.000 1.175 516 A CA 1.099 53.090 52.037 -0.076 0.000 0.627 516 A CB -0.405 18.552 19.000 -0.071 0.000 0.815 516 A HN 0.175 nan 8.150 nan 0.000 0.443 517 I N -0.368 120.112 120.570 -0.151 0.000 2.179 517 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 517 I C 2.281 178.216 176.117 -0.303 0.000 1.088 517 I CA 1.279 62.432 61.300 -0.246 0.000 1.357 517 I CB -0.292 37.500 38.000 -0.347 0.000 1.051 517 I HN 0.305 nan 8.210 nan 0.000 0.409 518 I N 0.610 121.017 120.570 -0.272 0.000 2.179 518 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 518 I C 2.440 178.505 176.117 -0.087 0.000 1.088 518 I CA 1.558 62.751 61.300 -0.179 0.000 1.357 518 I CB -0.456 37.516 38.000 -0.047 0.000 1.051 518 I HN 0.244 nan 8.210 nan 0.000 0.409 519 E N 0.250 120.410 120.200 -0.067 0.000 2.085 519 E HA -0.256 4.093 4.350 -0.000 0.000 0.194 519 E C 2.265 178.838 176.600 -0.046 0.000 0.994 519 E CA 1.728 58.103 56.400 -0.042 0.000 0.801 519 E CB -0.214 29.463 29.700 -0.037 0.000 0.743 519 E HN 0.374 nan 8.360 nan 0.000 0.453 520 S N 0.426 116.086 115.700 -0.066 0.000 2.356 520 S HA -0.153 4.316 4.470 -0.000 0.000 0.223 520 S C 1.949 176.521 174.600 -0.046 0.000 1.032 520 S CA 0.930 59.096 58.200 -0.057 0.000 1.005 520 S CB -0.017 63.141 63.200 -0.070 0.000 0.867 520 S HN 0.097 nan 8.310 nan 0.000 0.449 521 R N 1.486 121.949 120.500 -0.062 0.000 2.148 521 R HA 0.196 4.535 4.340 -0.000 0.000 0.227 521 R C 1.364 177.664 176.300 -0.000 0.000 1.103 521 R CA 0.365 56.451 56.100 -0.023 0.000 0.983 521 R CB -1.307 28.986 30.300 -0.011 0.000 0.874 521 R HN 0.378 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.004 0.000 1.107 522 S CB 0.000 63.202 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517